# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_8-cr628
_database_code_depnum_ccdc_archive 'CCDC 2051060'
loop_
_audit_author_name
_audit_author_address
'Mark R J Elsegood'
;University of Loughborough
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.06060(16)
_cell_length_b                   33.26103(18)
_cell_length_c                   28.1751(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.4715(9)
_cell_angle_gamma                90
_cell_volume                     19238.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60640
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      70.34

_exptl_crystal_description       'block (cut)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             7068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.679
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_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_radiation_collimation    0.3
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            177534
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             35754
_reflns_number_gt                26724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+10.0604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000048(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         35754
_refine_ls_number_parameters     2409
_refine_ls_number_restraints     1221
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2019
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

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

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_structure1
_database_code_depnum_ccdc_archive 'CCDC 2050782'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H140 O16 S6 Sc4, 4[C2H6SO]'
_chemical_formula_sum            'C100 H140 O16 S6 Sc4'
_chemical_formula_weight         1970.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H52 O4 Sc (C2 H6 O S)'
_chemical_oxdiff_usercomment     Calix[4]ScOTf
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.72128(15)
_cell_length_b                   13.4172(2)
_cell_length_c                   19.4141(3)
_cell_angle_alpha                103.3612(14)
_cell_angle_beta                 107.4938(12)
_cell_angle_gamma                101.4307(14)
_cell_volume                     2944.18(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29917
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      70.0640
_cell_measurement_theta_min      3.6340
_cell_oxdiff_angle_alpha         103.3612(14)
_cell_oxdiff_angle_beta          107.4938(12)
_cell_oxdiff_angle_gamma         101.4307(14)
_cell_oxdiff_length_a            12.72128(15)
_cell_oxdiff_length_b            13.4172(2)
_cell_oxdiff_length_c            19.4141(3)
_cell_oxdiff_measurement_reflns_used 29917
_cell_oxdiff_volume              2944.18(8)
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54284
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.061
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00-180.00  356
  2  ω    -84.00  94.00   0.50    2.00    --    5.00  49.00 -60.00  356
  3  ω   -179.00  -1.00   0.50    2.00    --  -90.00  54.00  19.18  356
  4  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00-104.40  356
  5  ω   -179.00  -1.00   0.50    2.00    --  -90.00  39.00 -30.00  356
  6  ω   -179.00  -1.00   0.50    2.00    --  -90.00  51.00 102.32  356
  7  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00  63.65  356
  8  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00-168.45  356
  9  ω   -179.00  -8.00   0.50    2.00    --  -90.00  59.00 -63.55  342
 10  ω   -170.00-139.00   0.50    2.00    --  -90.00  59.00 -32.17   62
 11  ω   -179.00  -1.00   0.50    2.00    --  -90.00   0.00-180.00  356
 12  ω   -134.00 -92.00   0.50    2.00    --  -90.00  59.00 -32.17   84
 13  ω    -70.00 -26.00   0.50    2.00    --  -90.00  59.00 -32.17   88
 14  ω   -122.00 -96.00   0.50    2.00    --  -90.00  39.00 -30.00   52
 15  ω   -115.00 -89.00   0.50    2.00    --  -90.00  59.00 143.22   52
 16  ω    -67.00 -41.00   0.50    2.00    --  -90.00  59.00 143.22   52
 17  ω   -170.00-119.00   0.50    2.00    --  -90.00  59.00   1.28  102
 18  ω   -179.00 -77.00   0.50    2.00    --  -90.00  49.00-120.00  204
 19  ω   -171.00 -14.00   0.50    2.00    --  -90.00  53.00 135.80  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0788096000
_diffrn_orient_matrix_UB_12      0.0383038000
_diffrn_orient_matrix_UB_13      0.0844059000
_diffrn_orient_matrix_UB_21      -0.1066384000
_diffrn_orient_matrix_UB_22      -0.0176622000
_diffrn_orient_matrix_UB_23      0.0227679000
_diffrn_orient_matrix_UB_31      0.0016221000
_diffrn_orient_matrix_UB_32      -0.1158109000
_diffrn_orient_matrix_UB_33      -0.0045229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10271
_reflns_number_total             11001
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00035(9)
_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   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.071
_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)+(0.0564P)²+1.4977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          
'Small scale disorder in the bound DMSO was treated using standard methods. SIMU restraints are in place for equivalent atoms in different disorder PARTs. A similar process was used to model the disorderd t-butyl group. In each case the data are good enough to support anisotropic displacement parameters for the different disorder components.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C56B \\sim C56A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C51B \\sim C51A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C55B \\sim C55A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C52A \\sim C52B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
S3B \\sim S3A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
S1A \\sim S1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C10B \\sim C10A \\sim C9A \\sim C9B \\sim C8A \\sim C8B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 O8, S3B, C55B, C55A, S3A, C56B, C56A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, S1A, S1B, C51B, C51A, C52A, C52B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, H5, C7, C8A, C9A, C10A, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1B)=Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(S1A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52A)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(S3B)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56B)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(S3A)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56A)=Sof(H56A)=
 Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B)
5.b Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C8B(H8BA,H8BB,
 H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C51A(H51A,H51B,H51C),
 C52A(H52A,H52B,H52C), C51B(H51D,H51E,H51F), C52B(H52D,H52E,H52F), C55A(H55A,
 H55B,H55C), C56A(H56A,H56B,H56C), C55B(H55D,H55E,H55F), C56B(H56D,H56E,H56F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C25(H25), C27(H27), C36(H36), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49148(14) 0.37321(14) 0.65367(9) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.46113(14) 0.45073(14) 0.69966(10) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.42162(16) 0.42278(15) 0.75456(10) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.397848 0.473526 0.784769 0.034 Uiso 1 1 calc R U . . .
C4 C 0.41561(17) 0.32373(15) 0.76687(11) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.45571(17) 0.25247(15) 0.72344(11) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.454155 0.185061 0.731465 0.038 Uiso 1 1 calc R U . . .
C6 C 0.49773(15) 0.27667(14) 0.66902(10) 0.0262(4) Uani 1 1 d . . . . .
C7 C 0.37043(19) 0.29326(17) 0.82622(12) 0.0391(5) Uani 1 1 d . . . . .
C8A C 0.3238(4) 0.3777(4) 0.8649(2) 0.0536(12) Uani 0.619(5) 1 d . U P A 1
H8AA H 0.264395 0.392484 0.826248 0.080 Uiso 0.619(5) 1 calc R U P A 1
H8AB H 0.290388 0.351173 0.898927 0.080 Uiso 0.619(5) 1 calc R U P A 1
H8AC H 0.386668 0.443683 0.894400 0.080 Uiso 0.619(5) 1 calc R U P A 1
C9A C 0.2625(4) 0.1897(4) 0.7832(2) 0.0610(14) Uani 0.619(5) 1 d . U P A 1
H9AA H 0.202956 0.205572 0.745356 0.091 Uiso 0.619(5) 1 calc R U P A 1
H9AB H 0.286392 0.131103 0.757802 0.091 Uiso 0.619(5) 1 calc R U P A 1
H9AC H 0.231676 0.168786 0.820004 0.091 Uiso 0.619(5) 1 calc R U P A 1
C10A C 0.4592(4) 0.2697(5) 0.8827(3) 0.0519(12) Uani 0.619(5) 1 d . U P A 1
H10A H 0.488031 0.215598 0.856886 0.078 Uiso 0.619(5) 1 calc R U P A 1
H10B H 0.522747 0.335189 0.912225 0.078 Uiso 0.619(5) 1 calc R U P A 1
H10C H 0.426466 0.242678 0.916752 0.078 Uiso 0.619(5) 1 calc R U P A 1
C8B C 0.4408(7) 0.3924(6) 0.9066(4) 0.0543(19) Uani 0.381(5) 1 d . U P A 2
H8BA H 0.523554 0.400884 0.921234 0.082 Uiso 0.381(5) 1 calc R U P A 2
H8BB H 0.425333 0.458794 0.899651 0.082 Uiso 0.381(5) 1 calc R U P A 2
H8BC H 0.415097 0.376158 0.946661 0.082 Uiso 0.381(5) 1 calc R U P A 2
C9B C 0.2541(6) 0.2816(7) 0.8059(4) 0.060(2) Uani 0.381(5) 1 d . U P A 2
H9BA H 0.227889 0.262151 0.844894 0.089 Uiso 0.381(5) 1 calc R U P A 2
H9BB H 0.239255 0.349145 0.801338 0.089 Uiso 0.381(5) 1 calc R U P A 2
H9BC H 0.212465 0.225145 0.757070 0.089 Uiso 0.381(5) 1 calc R U P A 2
C10B C 0.4140(9) 0.2005(7) 0.8510(5) 0.060(2) Uani 0.381(5) 1 d . U P A 2
H10D H 0.497477 0.217586 0.864010 0.089 Uiso 0.381(5) 1 calc R U P A 2
H10E H 0.395418 0.192837 0.895292 0.089 Uiso 0.381(5) 1 calc R U P A 2
H10F H 0.376092 0.133374 0.808988 0.089 Uiso 0.381(5) 1 calc R U P A 2
C11 C 0.55221(16) 0.20234(14) 0.62853(10) 0.0281(4) Uani 1 1 d . . . . .
H11A H 0.534644 0.205686 0.575997 0.034 Uiso 1 1 calc R U . . .
H11B H 0.516303 0.127998 0.625244 0.034 Uiso 1 1 calc R U . . .
C12 C 0.75943(16) 0.28833(14) 0.64167(10) 0.0258(4) Uani 1 1 d . . . . .
C13 C 0.68307(16) 0.22875(13) 0.66732(10) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.72834(17) 0.19721(14) 0.73088(10) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.676672 0.156992 0.747813 0.035 Uiso 1 1 calc R U . . .
C15 C 0.84640(17) 0.22227(15) 0.77066(11) 0.0307(4) Uani 1 1 d . . . . .
C16 C 0.91975(17) 0.28286(15) 0.74477(11) 0.0322(4) Uani 1 1 d . . . . .
H16 H 1.000508 0.300039 0.770484 0.039 Uiso 1 1 calc R U . . .
C17 C 0.87965(16) 0.31907(14) 0.68306(10) 0.0278(4) Uani 1 1 d . . . . .
C18 C 0.89550(18) 0.18778(16) 0.84094(11) 0.0367(4) Uani 1 1 d . . . . .
C19 C 0.9841(2) 0.2842(2) 0.90656(13) 0.0513(6) Uani 1 1 d . . . . .
H19A H 1.045480 0.315142 0.890328 0.077 Uiso 1 1 calc R U . . .
H19B H 0.946188 0.338200 0.920810 0.077 Uiso 1 1 calc R U . . .
H19C H 1.017230 0.260779 0.950374 0.077 Uiso 1 1 calc R U . . .
C20 C 0.8022(2) 0.14309(19) 0.86961(12) 0.0453(5) Uani 1 1 d . . . . .
H20A H 0.764692 0.197826 0.882959 0.068 Uiso 1 1 calc R U . . .
H20B H 0.744970 0.080088 0.829637 0.068 Uiso 1 1 calc R U . . .
H20C H 0.837417 0.122753 0.914578 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9526(2) 0.1005(2) 0.82055(14) 0.0504(6) Uani 1 1 d . . . . .
H21A H 1.012643 0.127702 0.802046 0.076 Uiso 1 1 calc R U . . .
H21B H 0.987046 0.080413 0.865750 0.076 Uiso 1 1 calc R U . . .
H21C H 0.894599 0.037748 0.780808 0.076 Uiso 1 1 calc R U . . .
C22 C 0.96366(16) 0.39471(15) 0.66266(11) 0.0306(4) Uani 1 1 d . . . . .
H22A H 0.928112 0.388062 0.608290 0.037 Uiso 1 1 calc R U . . .
H22B H 1.033921 0.370977 0.669061 0.037 Uiso 1 1 calc R U . . .
C23 C 0.93367(15) 0.58111(14) 0.68593(10) 0.0260(4) Uani 1 1 d . . . . .
C24 C 0.99922(16) 0.51285(15) 0.70927(11) 0.0291(4) Uani 1 1 d . . . . .
C25 C 1.09614(16) 0.55526(16) 0.77544(12) 0.0343(4) Uani 1 1 d . . . . .
H25 H 1.141637 0.510049 0.789956 0.041 Uiso 1 1 calc R U . . .
C26 C 1.13003(16) 0.66169(17) 0.82186(12) 0.0354(4) Uani 1 1 d . . . . .
C27 C 1.05841(15) 0.72447(15) 0.80026(11) 0.0310(4) Uani 1 1 d . . . . .
H27 H 1.078046 0.796348 0.831435 0.037 Uiso 1 1 calc R U . . .
C28 C 0.95919(15) 0.68594(14) 0.73479(10) 0.0267(4) Uani 1 1 d . . . . .
C29 C 1.23802(18) 0.70207(19) 0.89437(13) 0.0459(5) Uani 1 1 d . . . . .
C30 C 1.2209(2) 0.6375(3) 0.94870(15) 0.0606(7) Uani 1 1 d . . . . .
H30A H 1.204103 0.561068 0.922715 0.091 Uiso 1 1 calc R U . . .
H30B H 1.291237 0.660509 0.993960 0.091 Uiso 1 1 calc R U . . .
H30C H 1.156547 0.649955 0.963804 0.091 Uiso 1 1 calc R U . . .
C31 C 1.34199(19) 0.6843(2) 0.87493(16) 0.0553(7) Uani 1 1 d . . . . .
H31A H 1.326197 0.608426 0.848007 0.083 Uiso 1 1 calc R U . . .
H31B H 1.356950 0.727182 0.842459 0.083 Uiso 1 1 calc R U . . .
H31C H 1.409541 0.705991 0.921832 0.083 Uiso 1 1 calc R U . . .
C32 C 1.2639(2) 0.8198(2) 0.93597(17) 0.0674(8) Uani 1 1 d . . . . .
H32A H 1.197610 0.832082 0.948731 0.101 Uiso 1 1 calc R U . . .
H32B H 1.331612 0.841094 0.982707 0.101 Uiso 1 1 calc R U . . .
H32C H 1.279021 0.862285 0.903333 0.101 Uiso 1 1 calc R U . . .
C33 C 0.87818(15) 0.75448(14) 0.71696(10) 0.0258(4) Uani 1 1 d . . . . .
H33A H 0.843957 0.737737 0.661120 0.031 Uiso 1 1 calc R U . . .
H33B H 0.924000 0.830706 0.738244 0.031 Uiso 1 1 calc R U . . .
C34 C 0.67129(14) 0.66681(13) 0.70334(9) 0.0217(3) Uani 1 1 d . . . . .
C35 C 0.78035(14) 0.73914(13) 0.74795(10) 0.0226(3) Uani 1 1 d . . . . .
C36 C 0.79953(14) 0.79657(13) 0.82269(9) 0.0232(3) Uani 1 1 d . . . . .
H36 H 0.872512 0.846988 0.852649 0.028 Uiso 1 1 calc R U . . .
C37 C 0.71573(14) 0.78263(13) 0.85484(9) 0.0228(3) Uani 1 1 d . . . . .
C38 C 0.61021(14) 0.70566(13) 0.80981(9) 0.0228(3) Uani 1 1 d . . . . .
H38 H 0.552649 0.693573 0.831223 0.027 Uiso 1 1 calc R U . . .
C39 C 0.58595(14) 0.64615(13) 0.73517(9) 0.0220(3) Uani 1 1 d . . . . .
C40 C 0.73422(15) 0.84465(14) 0.93663(10) 0.0268(4) Uani 1 1 d . . . . .
C41 C 0.85532(16) 0.92261(15) 0.97810(10) 0.0312(4) Uani 1 1 d . . . . .
H41A H 0.867651 0.973959 0.950653 0.047 Uiso 1 1 calc R U . . .
H41B H 0.863485 0.961043 1.029781 0.047 Uiso 1 1 calc R U . . .
H41C H 0.912376 0.882735 0.980421 0.047 Uiso 1 1 calc R U . . .
C42 C 0.64652(17) 0.90853(16) 0.93529(12) 0.0362(4) Uani 1 1 d . . . . .
H42A H 0.568417 0.859622 0.908874 0.054 Uiso 1 1 calc R U . . .
H42B H 0.656052 0.945866 0.987499 0.054 Uiso 1 1 calc R U . . .
H42C H 0.659040 0.960911 0.908636 0.054 Uiso 1 1 calc R U . . .
C43 C 0.71789(19) 0.76568(17) 0.98098(11) 0.0385(5) Uani 1 1 d . . . . .
H43A H 0.640708 0.714882 0.955364 0.058 Uiso 1 1 calc R U . . .
H43B H 0.775705 0.726678 0.983283 0.058 Uiso 1 1 calc R U . . .
H43C H 0.726814 0.804986 1.032643 0.058 Uiso 1 1 calc R U . . .
C44 C 0.46932(14) 0.56136(13) 0.69002(9) 0.0229(3) Uani 1 1 d . . . . .
H44A H 0.409717 0.587931 0.705109 0.027 Uiso 1 1 calc R U . . .
H44B H 0.450809 0.553831 0.635429 0.027 Uiso 1 1 calc R U . . .
C53 C 0.58059(19) 0.90261(17) 0.69926(12) 0.0401(5) Uani 1 1 d . . . . .
H53A H 0.538140 0.926590 0.731307 0.060 Uiso 1 1 calc R U . . .
H53B H 0.639334 0.874017 0.726837 0.060 Uiso 1 1 calc R U . . .
H53C H 0.617724 0.963205 0.686337 0.060 Uiso 1 1 calc R U . . .
C54 C 0.4145(2) 0.8831(2) 0.56809(13) 0.0536(7) Uani 1 1 d . . . . .
H54A H 0.363564 0.907186 0.593152 0.080 Uiso 1 1 calc R U . . .
H54B H 0.472729 0.945420 0.570847 0.080 Uiso 1 1 calc R U . . .
H54C H 0.369144 0.842044 0.514739 0.080 Uiso 1 1 calc R U . . .
O1 O 0.51869(10) 0.39241(9) 0.59492(6) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.71870(11) 0.31966(10) 0.58088(7) 0.0269(3) Uani 1 1 d . . . . .
O3 O 0.84777(10) 0.54631(10) 0.61896(7) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.64914(10) 0.61313(9) 0.63026(6) 0.0232(2) Uani 1 1 d . . . . .
O5 O 0.59398(10) 0.46651(9) 0.49928(7) 0.0242(2) Uani 1 1 d . . . . .
O6 O 0.73822(11) 0.48555(10) 0.72694(7) 0.0285(3) Uani 1 1 d . . . . .
O7 O 0.55843(11) 0.77040(10) 0.56978(7) 0.0296(3) Uani 1 1 d . . . . .
O8 O 0.72464(11) 0.69363(11) 0.50657(7) 0.0324(3) Uani 1 1 d . . . . .
S1A S 0.76347(11) 0.53453(10) 0.80936(7) 0.0287(4) Uani 0.3453(18) 1 d . U P B
1
C51A C 0.9074(11) 0.5468(10) 0.8587(7) 0.053(3) Uani 0.3453(18) 1 d . U P B 1
H51A H 0.926197 0.578986 0.913247 0.080 Uiso 0.3453(18) 1 calc R U P B 1
H51B H 0.919875 0.475921 0.849338 0.080 Uiso 0.3453(18) 1 calc R U P B 1
H51C H 0.957029 0.592512 0.841217 0.080 Uiso 0.3453(18) 1 calc R U P B 1
C52A C 0.7090(16) 0.4333(10) 0.8445(10) 0.052(5) Uani 0.3453(18) 1 d . U P B 1
H52A H 0.724692 0.463902 0.898766 0.078 Uiso 0.3453(18) 1 calc R U P B 1
H52B H 0.625691 0.403431 0.817025 0.078 Uiso 0.3453(18) 1 calc R U P B 1
H52C H 0.746305 0.376549 0.837063 0.078 Uiso 0.3453(18) 1 calc R U P B 1
S1B S 0.79685(6) 0.46290(6) 0.79803(4) 0.0300(2) Uani 0.6547(18) 1 d . U P B 2
C51B C 0.8859(6) 0.5866(4) 0.8680(3) 0.0492(14) Uani 0.6547(18) 1 d . U P B 2
H51D H 0.925278 0.573375 0.915280 0.074 Uiso 0.6547(18) 1 calc R U P B 2
H51E H 0.943028 0.620936 0.849862 0.074 Uiso 0.6547(18) 1 calc R U P B 2
H51F H 0.838267 0.633558 0.877241 0.074 Uiso 0.6547(18) 1 calc R U P B 2
C52B C 0.6981(8) 0.4424(8) 0.8442(5) 0.061(3) Uani 0.6547(18) 1 d . U P B 2
H52D H 0.735137 0.427339 0.891236 0.091 Uiso 0.6547(18) 1 calc R U P B 2
H52E H 0.673335 0.506808 0.856296 0.091 Uiso 0.6547(18) 1 calc R U P B 2
H52F H 0.631090 0.381642 0.810763 0.091 Uiso 0.6547(18) 1 calc R U P B 2
S2 S 0.48353(4) 0.80096(4) 0.61445(3) 0.03531(12) Uani 1 1 d . . . . .
S3A S 0.7860(2) 0.65530(19) 0.45410(14) 0.0374(8) Uani 0.260(3) 1 d . U P C 1
C55A C 0.9300(8) 0.6865(11) 0.5213(6) 0.060(3) Uani 0.260(3) 1 d . U P C 1
H55A H 0.979963 0.665371 0.494379 0.090 Uiso 0.260(3) 1 calc R U P C 1
H55B H 0.959107 0.763623 0.547959 0.090 Uiso 0.260(3) 1 calc R U P C 1
H55C H 0.929379 0.647590 0.558196 0.090 Uiso 0.260(3) 1 calc R U P C 1
C56A C 0.815(3) 0.758(3) 0.4136(15) 0.049(5) Uani 0.260(3) 1 d . U P C 1
H56A H 0.855098 0.736985 0.378977 0.073 Uiso 0.260(3) 1 calc R U P C 1
H56B H 0.742775 0.768704 0.385344 0.073 Uiso 0.260(3) 1 calc R U P C 1
H56C H 0.864075 0.824117 0.453995 0.073 Uiso 0.260(3) 1 calc R U P C 1
S3B S 0.84197(7) 0.69412(6) 0.50195(5) 0.0385(3) Uani 0.740(3) 1 d . U P C 2
C55B C 0.8316(3) 0.5594(2) 0.45375(18) 0.0431(7) Uani 0.740(3) 1 d . U P C 2
H55D H 0.905781 0.556227 0.449562 0.065 Uiso 0.740(3) 1 calc R U P C 2
H55E H 0.811071 0.512542 0.482511 0.065 Uiso 0.740(3) 1 calc R U P C 2
H55F H 0.772169 0.535843 0.402815 0.065 Uiso 0.740(3) 1 calc R U P C 2
C56B C 0.8403(10) 0.7472(10) 0.4254(6) 0.065(3) Uani 0.740(3) 1 d . U P C 2
H56D H 0.913124 0.751258 0.417140 0.098 Uiso 0.740(3) 1 calc R U P C 2
H56E H 0.776372 0.700538 0.379057 0.098 Uiso 0.740(3) 1 calc R U P C 2
H56F H 0.830433 0.819008 0.437960 0.098 Uiso 0.740(3) 1 calc R U P C 2
Sc1 Sc 0.68725(3) 0.46425(3) 0.60260(2) 0.02375(9) Uani 1 1 d . . . . .
Sc2 Sc 0.57055(3) 0.61504(2) 0.51853(2) 0.02225(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(2) . ?
C1 C6 1.406(2) . ?
C1 O1 1.351(2) . ?
C2 C3 1.401(2) . ?
C2 C44 1.526(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.402(3) . ?
C4 C7 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 C11 1.527(2) . ?
C7 C8A 1.531(4) . ?
C7 C9A 1.591(5) . ?
C7 C10A 1.461(4) . ?
C7 C8B 1.654(7) . ?
C7 C9B 1.378(7) . ?
C7 C10B 1.573(7) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.534(3) . ?
C12 C13 1.413(3) . ?
C12 C17 1.419(3) . ?
C12 O2 1.336(2) . ?
C13 C14 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.398(3) . ?
C15 C18 1.536(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 C22 1.529(3) . ?
C18 C19 1.538(3) . ?
C18 C20 1.532(3) . ?
C18 C21 1.533(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.531(3) . ?
C23 C24 1.417(3) . ?
C23 C28 1.414(3) . ?
C23 O3 1.329(2) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(3) . ?
C26 C27 1.398(3) . ?
C26 C29 1.534(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(3) . ?
C28 C33 1.528(2) . ?
C29 C30 1.548(4) . ?
C29 C31 1.527(3) . ?
C29 C32 1.517(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.536(2) . ?
C34 C35 1.404(2) . ?
C34 C39 1.414(2) . ?
C34 O4 1.3483(19) . ?
C35 C36 1.398(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(2) . ?
C37 C38 1.400(2) . ?
C37 C40 1.535(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(2) . ?
C39 C44 1.534(2) . ?
C40 C41 1.530(2) . ?
C40 C42 1.534(3) . ?
C40 C43 1.533(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 S2 1.780(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 S2 1.779(2) . ?
O1 Sc1 2.1145(12) . ?
O1 Sc2 2.1214(12) 2_666 ?
O2 Sc1 2.0328(12) . ?
O3 Sc1 2.0101(12) . ?
O4 Sc1 2.1350(12) . ?
O4 Sc2 2.1065(12) . ?
O5 Sc1 2.0109(12) . ?
O5 Sc2 2.0391(12) . ?
O5 Sc2 2.0445(12) 2_666 ?
O6 S1A 1.4888(17) . ?
O6 S1B 1.4893(14) . ?
O6 Sc1 2.2351(12) . ?
O7 S2 1.5218(13) . ?
O7 Sc2 2.1494(12) . ?
O8 S3A 1.519(2) . ?
O8 S3B 1.5207(14) . ?
O8 Sc2 2.1391(13) . ?
S1A C51A 1.747(13) . ?
S1A C52A 1.769(15) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
S1B C51B 1.780(6) . ?
S1B C52B 1.764(8) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
S3A C55A 1.800(10) . ?
S3A C56A 1.76(3) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
S3B C55B 1.791(3) . ?
S3B C56B 1.787(10) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
Sc1 Sc2 3.2003(4) 2_666 ?
Sc2 Sc2 3.0446(6) 2_666 ?

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
C2 C1 C6 121.10(16) . . ?
O1 C1 C2 119.77(15) . . ?
O1 C1 C6 119.10(15) . . ?
C1 C2 C44 121.50(15) . . ?
C3 C2 C1 117.63(16) . . ?
C3 C2 C44 120.86(16) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.92(17) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.01(17) . . ?
C3 C4 C7 122.51(17) . . ?
C5 C4 C7 120.46(17) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.52(17) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C11 120.70(16) . . ?
C5 C6 C1 118.11(17) . . ?
C5 C6 C11 121.17(16) . . ?
C4 C7 C9A 107.9(2) . . ?
C4 C7 C8B 106.5(3) . . ?
C4 C7 C10B 112.3(3) . . ?
C8A C7 C4 113.3(2) . . ?
C8A C7 C9A 104.8(3) . . ?
C10A C7 C4 110.5(2) . . ?
C10A C7 C8A 110.6(3) . . ?
C10A C7 C9A 109.5(3) . . ?
C9B C7 C4 111.4(3) . . ?
C9B C7 C8B 109.3(5) . . ?
C9B C7 C10B 116.8(5) . . ?
C10B C7 C8B 99.3(5) . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C8B H8BA 109.5 . . ?
C7 C8B H8BB 109.5 . . ?
C7 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7 C9B H9BA 109.5 . . ?
C7 C9B H9BB 109.5 . . ?
C7 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6 C11 H11A 108.7 . . ?
C6 C11 H11B 108.7 . . ?
C6 C11 C13 114.28(14) . . ?
H11A C11 H11B 107.6 . . ?
C13 C11 H11A 108.7 . . ?
C13 C11 H11B 108.7 . . ?
C13 C12 C17 119.48(16) . . ?
O2 C12 C13 120.38(16) . . ?
O2 C12 C17 120.08(16) . . ?
C12 C13 C11 121.24(16) . . ?
C14 C13 C11 119.76(17) . . ?
C14 C13 C12 118.96(17) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.72(18) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 117.03(17) . . ?
C14 C15 C18 122.37(18) . . ?
C16 C15 C18 120.58(18) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.85(18) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C22 120.86(16) . . ?
C16 C17 C12 118.81(17) . . ?
C16 C17 C22 120.28(17) . . ?
C15 C18 C19 110.15(16) . . ?
C20 C18 C15 112.28(17) . . ?
C20 C18 C19 107.04(18) . . ?
C20 C18 C21 108.27(18) . . ?
C21 C18 C15 109.08(17) . . ?
C21 C18 C19 109.99(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 108.4 . . ?
C17 C22 H22B 108.4 . . ?
C17 C22 C24 115.37(15) . . ?
H22A C22 H22B 107.5 . . ?
C24 C22 H22A 108.4 . . ?
C24 C22 H22B 108.4 . . ?
C28 C23 C24 119.60(17) . . ?
O3 C23 C24 120.15(16) . . ?
O3 C23 C28 120.25(16) . . ?
C23 C24 C22 120.71(17) . . ?
C25 C24 C22 120.69(17) . . ?
C25 C24 C23 118.60(17) . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.07(18) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C29 119.77(18) . . ?
C27 C26 C25 116.77(18) . . ?
C27 C26 C29 123.39(18) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.72(18) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C33 120.50(16) . . ?
C27 C28 C23 118.66(16) . . ?
C27 C28 C33 120.82(16) . . ?
C26 C29 C30 109.2(2) . . ?
C31 C29 C26 109.97(19) . . ?
C31 C29 C30 107.8(2) . . ?
C32 C29 C26 112.53(19) . . ?
C32 C29 C30 108.3(2) . . ?
C32 C29 C31 108.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 108.6 . . ?
C28 C33 H33B 108.6 . . ?
C28 C33 C35 114.74(14) . . ?
H33A C33 H33B 107.6 . . ?
C35 C33 H33A 108.6 . . ?
C35 C33 H33B 108.6 . . ?
C35 C34 C39 120.66(15) . . ?
O4 C34 C35 119.74(15) . . ?
O4 C34 C39 119.54(15) . . ?
C34 C35 C33 121.59(15) . . ?
C36 C35 C33 119.93(15) . . ?
C36 C35 C34 118.47(15) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.46(16) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.29(15) . . ?
C36 C37 C40 123.63(15) . . ?
C38 C37 C40 119.07(15) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 122.91(16) . . ?
C39 C38 H38 118.5 . . ?
C34 C39 C44 122.14(15) . . ?
C38 C39 C34 117.98(15) . . ?
C38 C39 C44 119.88(15) . . ?
C41 C40 C37 111.93(14) . . ?
C41 C40 C42 108.50(15) . . ?
C41 C40 C43 108.08(15) . . ?
C42 C40 C37 109.31(15) . . ?
C43 C40 C37 109.41(15) . . ?
C43 C40 C42 109.58(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 115.95(14) . . ?
C2 C44 H44A 108.3 . . ?
C2 C44 H44B 108.3 . . ?
C39 C44 H44A 108.3 . . ?
C39 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S2 C53 H53A 109.5 . . ?
S2 C53 H53B 109.5 . . ?
S2 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
S2 C54 H54A 109.5 . . ?
S2 C54 H54B 109.5 . . ?
S2 C54 H54C 109.5 . . ?
C1 O1 Sc1 124.30(10) . . ?
C1 O1 Sc2 137.21(11) . 2_666 ?
Sc1 O1 Sc2 98.14(5) . 2_666 ?
C12 O2 Sc1 115.49(10) . . ?
C23 O3 Sc1 123.23(11) . . ?
C34 O4 Sc1 119.98(10) . . ?
C34 O4 Sc2 141.95(10) . . ?
Sc2 O4 Sc1 97.83(5) . . ?
Sc1 O5 Sc2 104.25(5) . . ?
Sc1 O5 Sc2 104.21(5) . 2_666 ?
Sc2 O5 Sc2 96.41(5) . 2_666 ?
S1A O6 Sc1 160.59(9) . . ?
S1B O6 Sc1 154.05(8) . . ?
S2 O7 Sc2 129.57(8) . . ?
S3A O8 Sc2 131.12(12) . . ?
S3B O8 Sc2 150.04(9) . . ?
O6 S1A C51A 107.9(4) . . ?
O6 S1A C52A 108.1(5) . . ?
C51A S1A C52A 94.2(8) . . ?
S1A C51A H51A 109.5 . . ?
S1A C51A H51B 109.5 . . ?
S1A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
S1A C52A H52A 109.5 . . ?
S1A C52A H52B 109.5 . . ?
S1A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
O6 S1B C51B 108.2(2) . . ?
O6 S1B C52B 108.2(4) . . ?
C52B S1B C51B 94.3(4) . . ?
S1B C51B H51D 109.5 . . ?
S1B C51B H51E 109.5 . . ?
S1B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
S1B C52B H52D 109.5 . . ?
S1B C52B H52E 109.5 . . ?
S1B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C54 S2 C53 98.39(11) . . ?
O7 S2 C53 104.72(9) . . ?
O7 S2 C54 103.31(10) . . ?
O8 S3A C55A 100.9(4) . . ?
O8 S3A C56A 106.0(9) . . ?
C56A S3A C55A 96.3(11) . . ?
S3A C55A H55A 109.5 . . ?
S3A C55A H55B 109.5 . . ?
S3A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
S3A C56A H56A 109.5 . . ?
S3A C56A H56B 109.5 . . ?
S3A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O8 S3B C55B 106.85(12) . . ?
O8 S3B C56B 102.3(3) . . ?
C56B S3B C55B 97.4(4) . . ?
S3B C55B H55D 109.5 . . ?
S3B C55B H55E 109.5 . . ?
S3B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
S3B C56B H56D 109.5 . . ?
S3B C56B H56E 109.5 . . ?
S3B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O1 Sc1 O4 86.15(5) . . ?
O1 Sc1 O6 85.73(5) . . ?
O1 Sc1 Sc2 41.01(3) . 2_666 ?
O2 Sc1 O1 91.17(5) . . ?
O2 Sc1 O4 176.31(5) . . ?
O2 Sc1 O6 92.33(5) . . ?
O2 Sc1 Sc2 96.39(4) . 2_666 ?
O3 Sc1 O1 173.66(5) . . ?
O3 Sc1 O2 93.99(5) . . ?
O3 Sc1 O4 88.52(5) . . ?
O3 Sc1 O5 103.26(5) . . ?
O3 Sc1 O6 90.39(5) . . ?
O3 Sc1 Sc2 141.52(4) . 2_666 ?
O4 Sc1 O6 84.94(5) . . ?
O4 Sc1 Sc2 83.25(3) . 2_666 ?
O5 Sc1 O1 79.04(5) . . ?
O5 Sc1 O2 103.46(5) . . ?
O5 Sc1 O4 78.54(5) . . ?
O5 Sc1 O6 158.16(5) . . ?
O5 Sc1 Sc2 38.26(3) . 2_666 ?
O6 Sc1 Sc2 125.94(4) . 2_666 ?
O1 Sc2 O7 95.50(5) 2_666 . ?
O1 Sc2 O8 87.39(5) 2_666 . ?
O1 Sc2 Sc1 40.85(3) 2_666 2_666 ?
O1 Sc2 Sc2 88.41(3) 2_666 2_666 ?
O4 Sc2 O1 175.83(5) . 2_666 ?
O4 Sc2 O7 86.21(5) . . ?
O4 Sc2 O8 96.48(5) . . ?
O4 Sc2 Sc1 135.33(3) . 2_666 ?
O4 Sc2 Sc2 87.71(3) . 2_666 ?
O5 Sc2 O1 78.14(5) 2_666 2_666 ?
O5 Sc2 O1 99.47(5) . 2_666 ?
O5 Sc2 O4 97.92(5) 2_666 . ?
O5 Sc2 O4 78.60(5) . . ?
O5 Sc2 O5 83.59(5) . 2_666 ?
O5 Sc2 O7 95.78(5) 2_666 . ?
O5 Sc2 O7 164.53(5) . . ?
O5 Sc2 O8 165.31(5) 2_666 . ?
O5 Sc2 O8 96.49(5) . . ?
O5 Sc2 Sc1 37.53(3) 2_666 2_666 ?
O5 Sc2 Sc1 94.78(4) . 2_666 ?
O5 Sc2 Sc2 41.86(3) . 2_666 ?
O5 Sc2 Sc2 41.73(3) 2_666 2_666 ?
O7 Sc2 Sc1 94.00(4) . 2_666 ?
O7 Sc2 Sc2 135.49(4) . 2_666 ?
O8 Sc2 O7 88.01(5) . . ?
O8 Sc2 Sc1 128.19(4) . 2_666 ?
O8 Sc2 Sc2 136.50(4) . 2_666 ?
Sc2 Sc2 Sc1 61.526(12) 2_666 2_666 ?

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
C1 C2 C3 C4 2.5(3) . . . . ?
C1 C2 C44 C39 -87.94(19) . . . . ?
C1 C6 C11 C13 86.6(2) . . . . ?
C2 C1 C6 C5 10.0(3) . . . . ?
C2 C1 C6 C11 -168.37(16) . . . . ?
C2 C1 O1 Sc1 90.65(17) . . . . ?
C2 C1 O1 Sc2 -80.9(2) . . . 2_666 ?
C2 C3 C4 C5 2.5(3) . . . . ?
C2 C3 C4 C7 -179.00(18) . . . . ?
C3 C2 C44 C39 92.8(2) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C3 C4 C7 C8A 4.9(3) . . . . ?
C3 C4 C7 C9A 120.4(3) . . . . ?
C3 C4 C7 C10A -119.9(3) . . . . ?
C3 C4 C7 C8B -50.7(4) . . . . ?
C3 C4 C7 C9B 68.3(5) . . . . ?
C3 C4 C7 C10B -158.5(5) . . . . ?
C4 C5 C6 C1 -4.7(3) . . . . ?
C4 C5 C6 C11 173.60(17) . . . . ?
C5 C4 C7 C8A -176.6(3) . . . . ?
C5 C4 C7 C9A -61.1(3) . . . . ?
C5 C4 C7 C10A 58.6(4) . . . . ?
C5 C4 C7 C8B 127.7(3) . . . . ?
C5 C4 C7 C9B -113.3(5) . . . . ?
C5 C4 C7 C10B 20.0(5) . . . . ?
C5 C6 C11 C13 -91.6(2) . . . . ?
C6 C1 C2 C3 -8.8(3) . . . . ?
C6 C1 C2 C44 171.84(15) . . . . ?
C6 C1 O1 Sc1 -87.35(17) . . . . ?
C6 C1 O1 Sc2 101.08(18) . . . 2_666 ?
C6 C11 C13 C12 -98.65(19) . . . . ?
C6 C11 C13 C14 78.9(2) . . . . ?
C7 C4 C5 C6 -179.87(18) . . . . ?
C11 C13 C14 C15 -177.40(16) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C17 C22 C24 95.9(2) . . . . ?
C13 C12 C17 C16 4.7(2) . . . . ?
C13 C12 C17 C22 -172.58(15) . . . . ?
C13 C12 O2 Sc1 89.47(16) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C18 179.61(17) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C14 C15 C18 C19 -129.8(2) . . . . ?
C14 C15 C18 C20 -10.6(3) . . . . ?
C14 C15 C18 C21 109.4(2) . . . . ?
C15 C16 C17 C12 -3.7(3) . . . . ?
C15 C16 C17 C22 173.59(17) . . . . ?
C16 C15 C18 C19 48.8(3) . . . . ?
C16 C15 C18 C20 168.03(18) . . . . ?
C16 C15 C18 C21 -72.0(2) . . . . ?
C16 C17 C22 C24 -81.4(2) . . . . ?
C17 C12 C13 C11 174.53(15) . . . . ?
C17 C12 C13 C14 -3.0(2) . . . . ?
C17 C12 O2 Sc1 -87.55(16) . . . . ?
C17 C22 C24 C23 -88.4(2) . . . . ?
C17 C22 C24 C25 91.3(2) . . . . ?
C18 C15 C16 C17 -177.82(17) . . . . ?
C22 C24 C25 C26 -177.39(18) . . . . ?
C23 C24 C25 C26 2.4(3) . . . . ?
C23 C28 C33 C35 87.4(2) . . . . ?
C24 C23 C28 C27 8.7(3) . . . . ?
C24 C23 C28 C33 -169.94(16) . . . . ?
C24 C23 O3 Sc1 85.48(18) . . . . ?
C24 C25 C26 C27 2.5(3) . . . . ?
C24 C25 C26 C29 179.63(19) . . . . ?
C25 C26 C27 C28 -1.8(3) . . . . ?
C25 C26 C29 C30 -61.6(3) . . . . ?
C25 C26 C29 C31 56.6(3) . . . . ?
C25 C26 C29 C32 178.0(2) . . . . ?
C26 C27 C28 C23 -3.8(3) . . . . ?
C26 C27 C28 C33 174.86(17) . . . . ?
C27 C26 C29 C30 115.3(2) . . . . ?
C27 C26 C29 C31 -126.5(2) . . . . ?
C27 C26 C29 C32 -5.0(3) . . . . ?
C27 C28 C33 C35 -91.3(2) . . . . ?
C28 C23 C24 C22 171.72(16) . . . . ?
C28 C23 C24 C25 -8.0(3) . . . . ?
C28 C23 O3 Sc1 -93.63(17) . . . . ?
C28 C33 C35 C34 -94.0(2) . . . . ?
C28 C33 C35 C36 84.9(2) . . . . ?
C29 C26 C27 C28 -178.78(19) . . . . ?
C33 C35 C36 C37 -177.21(15) . . . . ?
C34 C35 C36 C37 1.7(2) . . . . ?
C34 C39 C44 C2 94.08(19) . . . . ?
C35 C34 C39 C38 5.0(2) . . . . ?
C35 C34 C39 C44 -175.12(15) . . . . ?
C35 C34 O4 Sc1 87.81(16) . . . . ?
C35 C34 O4 Sc2 -99.23(19) . . . . ?
C35 C36 C37 C38 1.7(2) . . . . ?
C35 C36 C37 C40 -179.88(16) . . . . ?
C36 C37 C38 C39 -1.7(2) . . . . ?
C36 C37 C40 C41 -0.2(2) . . . . ?
C36 C37 C40 C42 119.99(18) . . . . ?
C36 C37 C40 C43 -120.02(18) . . . . ?
C37 C38 C39 C34 -1.6(2) . . . . ?
C37 C38 C39 C44 178.57(15) . . . . ?
C38 C37 C40 C41 178.19(15) . . . . ?
C38 C37 C40 C42 -61.6(2) . . . . ?
C38 C37 C40 C43 58.4(2) . . . . ?
C38 C39 C44 C2 -86.06(19) . . . . ?
C39 C34 C35 C33 173.78(15) . . . . ?
C39 C34 C35 C36 -5.1(2) . . . . ?
C39 C34 O4 Sc1 -89.45(16) . . . . ?
C39 C34 O4 Sc2 83.5(2) . . . . ?
C40 C37 C38 C39 179.76(16) . . . . ?
C44 C2 C3 C4 -178.20(17) . . . . ?
O1 C1 C2 C3 173.21(15) . . . . ?
O1 C1 C2 C44 -6.1(2) . . . . ?
O1 C1 C6 C5 -172.07(16) . . . . ?
O1 C1 C6 C11 9.6(2) . . . . ?
O2 C12 C13 C11 -2.5(2) . . . . ?
O2 C12 C13 C14 179.95(15) . . . . ?
O2 C12 C17 C16 -178.24(15) . . . . ?
O2 C12 C17 C22 4.5(2) . . . . ?
O3 C23 C24 C22 -7.4(3) . . . . ?
O3 C23 C24 C25 172.84(16) . . . . ?
O3 C23 C28 C27 -172.15(16) . . . . ?
O3 C23 C28 C33 9.2(2) . . . . ?
O4 C34 C35 C33 -3.5(2) . . . . ?
O4 C34 C35 C36 177.69(15) . . . . ?
O4 C34 C39 C38 -177.74(15) . . . . ?
O4 C34 C39 C44 2.1(2) . . . . ?
Sc1 O6 S1A C51A -120.0(5) . . . . ?
Sc1 O6 S1A C52A 139.2(7) . . . . ?
Sc1 O6 S1B C51B 126.7(3) . . . . ?
Sc1 O6 S1B C52B -132.2(4) . . . . ?
Sc2 O7 S2 C53 129.22(11) . . . . ?
Sc2 O7 S2 C54 -128.24(12) . . . . ?
Sc2 O8 S3A C55A -128.4(4) . . . . ?
Sc2 O8 S3A C56A 131.7(11) . . . . ?
Sc2 O8 S3B C55B 34.6(2) . . . . ?
Sc2 O8 S3B C56B 136.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 156 electrons were 
found in a volume of 604Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C2H6SO] per Unit Cell 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.036 0.000 0.536 604.1 155.7 '4 C2H6SO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.668
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2050784'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_vrf_THETM01_4                   
;
RESPONSE: Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattring beyond about 1.15 Angstroms. The data beyond this
were not used for refinement. 
;

_vrf_PLAT201_4                   
;
RESPONSE: To minimise the number of parameters used for the 
refinement, tBu groups were modelled using a single isotropic
displacement parameter.     
;


_vrf_PLAT090_4                   
;
RESPONSE: Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattring beyond about 1.15 Angstroms. The data beyond this
were not used for refinement. This give a limited number of data. 
;

_vrf_PLAT936_4                   
;
RESPONSE:  This is a huge structure. It contains acetonitrile groups. 
In order to help the refinement converge a very small DAMP command is
included. This has the effect of reducing instability in the refinement
caused by the fitting of methyl groups to MeCN. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.163 0.000 0.287 1207 230 ' '
2 0.334 0.000 0.787 1208 230 ' '
3 0.131 0.228 0.133 53 3 ' '
4 0.369 0.228 0.633 53 3 ' '
5 0.631 0.771 0.133 53 3 ' '
6 0.869 0.772 0.633 53 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 2(C137 H163.50 N3 Na0.50 O13 Sc4), 7(C2 H3 N) [+ 10 MeCN]
;
_chemical_formula_sum            'C288 H348 N13 Na O26 Sc8'
_chemical_formula_weight         4790.44

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.5075(10)
_cell_length_b                   20.1830(11)
_cell_length_c                   32.9663(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14975.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4131
_cell_measurement_theta_min      2.9370
_cell_measurement_theta_max      41.5610

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             5108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.942
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            45391
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_av_R_equivalents  0.1416
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         6.436
_diffrn_reflns_theta_max         47.837
_diffrn_reflns_theta_full        47.837
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             13389
_reflns_number_gt                7759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_max     0.925
_reflns_Friedel_fraction_full    0.925

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;A huge structure. Disordered solvent. Poor scattering beyond 1.15 Ang.
Data collected by Nathional Crystallography Service. 
The data beyond this were not used for refinement, but the structure 
presented gives a definitive demonstration of the molecular arrangement
of the compound. 
The experience of the NCS is that sending samples to Diamond is becoming
less useful as gain in intensity is not very significant and there
are concomitant problems involving sample damage. Similarly, it can be
problematic to re-use the same batch of sample once it has been opened.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1553P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13389
_refine_ls_number_parameters     1273
_refine_ls_number_restraints     1373
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2804
_refine_ls_wR_factor_gt          0.2276
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2990(8) 0.9421(9) 0.5949(6) 0.056(5) Uani 1 1 d . . . . .
C2 C 0.2471(8) 0.9683(9) 0.5785(7) 0.060(5) Uani 1 1 d . . . . .
C3 C 0.2185(8) 1.0190(9) 0.6029(7) 0.063(5) Uani 1 1 d . . . . .
H3 H 0.183516 1.039815 0.592922 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2412(10) 1.0379(10) 0.6406(7) 0.076(6) Uani 1 1 d . . . . .
C5 C 0.2927(8) 1.0070(9) 0.6535(6) 0.057(5) Uani 1 1 d . . . . .
H5 H 0.308725 1.019928 0.678944 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3229(8) 0.9580(9) 0.6315(6) 0.054(4) Uani 1 1 d . . . . .
C7 C 0.2134(10) 1.0943(12) 0.6661(8) 0.090(3) Uiso 1 1 d . U . . .
C8 C 0.1925(13) 1.0670(14) 0.7057(9) 0.128(2) Uiso 1 1 d . U . . .
H8A H 0.226172 1.047262 0.720209 0.192 Uiso 1 1 calc R U . . .
H8B H 0.175441 1.102732 0.722096 0.192 Uiso 1 1 calc R U . . .
H8C H 0.162242 1.032979 0.700844 0.192 Uiso 1 1 calc R U . . .
C9 C 0.2586(13) 1.1473(14) 0.6749(10) 0.128(2) Uiso 1 1 d . U . . .
H9A H 0.292633 1.127625 0.689074 0.192 Uiso 1 1 calc R U . . .
H9B H 0.272099 1.167100 0.649376 0.192 Uiso 1 1 calc R U . . .
H9C H 0.240676 1.181540 0.692016 0.192 Uiso 1 1 calc R U . . .
C10 C 0.1616(12) 1.1240(14) 0.6445(10) 0.128(2) Uiso 1 1 d . U . . .
H10A H 0.174735 1.142076 0.618451 0.192 Uiso 1 1 calc R U . . .
H10B H 0.131473 1.089777 0.639874 0.192 Uiso 1 1 calc R U . . .
H10C H 0.144671 1.159531 0.661125 0.192 Uiso 1 1 calc R U . . .
C11 C 0.3781(8) 0.9216(10) 0.6452(7) 0.069(5) Uani 1 1 d . . . . .
H11A H 0.382473 0.927857 0.674870 0.083 Uiso 1 1 calc R U . . .
H11B H 0.372254 0.873669 0.640287 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4618(9) 0.9038(10) 0.5967(6) 0.062(5) Uani 1 1 d . . . . .
C13 C 0.4335(9) 0.9421(10) 0.6256(6) 0.062(5) Uani 1 1 d . . . . .
C14 C 0.4588(9) 1.0011(10) 0.6361(6) 0.061(5) Uani 1 1 d . . . . .
H14 H 0.439794 1.026544 0.656628 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5119(9) 1.0274(10) 0.6186(7) 0.074(6) Uani 1 1 d . . . . .
C16 C 0.5381(8) 0.9877(9) 0.5869(7) 0.066(5) Uani 1 1 d . . . . .
H16 H 0.573324 1.003272 0.574185 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5137(8) 0.9267(9) 0.5737(6) 0.056(5) Uani 1 1 d . . . . .
C18 C 0.5376(10) 1.0917(12) 0.6350(8) 0.090(3) Uiso 1 1 d . U . . .
C19 C 0.4911(13) 1.1459(14) 0.6315(10) 0.128(2) Uiso 1 1 d . U . . .
H19A H 0.455880 1.133472 0.647221 0.192 Uiso 1 1 calc R U . . .
H19B H 0.507395 1.187502 0.642189 0.192 Uiso 1 1 calc R U . . .
H19C H 0.480161 1.151878 0.603008 0.192 Uiso 1 1 calc R U . . .
C20 C 0.5591(13) 1.0797(15) 0.6781(9) 0.128(2) Uiso 1 1 d . U . . .
H20A H 0.525382 1.067089 0.695251 0.192 Uiso 1 1 calc R U . . .
H20B H 0.588565 1.043874 0.678112 0.192 Uiso 1 1 calc R U . . .
H20C H 0.577299 1.120214 0.688743 0.192 Uiso 1 1 calc R U . . .
C21 C 0.5914(12) 1.1104(15) 0.6112(10) 0.128(2) Uiso 1 1 d . U . . .
H21A H 0.621238 1.075311 0.613466 0.192 Uiso 1 1 calc R U . . .
H21B H 0.580475 1.116329 0.582621 0.192 Uiso 1 1 calc R U . . .
H21C H 0.607709 1.151954 0.621802 0.192 Uiso 1 1 calc R U . . .
C22 C 0.5401(7) 0.8926(9) 0.5392(6) 0.056(4) Uani 1 1 d . . . . .
H22A H 0.530894 0.844734 0.541157 0.068 Uiso 1 1 calc R U . . .
H22B H 0.583863 0.897555 0.540507 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4637(8) 0.8961(9) 0.4812(7) 0.060(5) Uani 1 1 d . . . . .
C24 C 0.5182(8) 0.9187(9) 0.4984(6) 0.051(4) Uani 1 1 d . . . . .
C25 C 0.5468(8) 0.9706(10) 0.4797(7) 0.064(5) Uani 1 1 d . . . . .
H25 H 0.581493 0.988496 0.491977 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5269(8) 0.9972(10) 0.4440(7) 0.063(5) Uani 1 1 d . . . . .
C27 C 0.4719(9) 0.9743(10) 0.4294(8) 0.076(6) Uani 1 1 d . . . . .
H27 H 0.455790 0.995164 0.406049 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4402(8) 0.9238(9) 0.4468(7) 0.056(5) Uani 1 1 d . . . . .
C29 C 0.5583(10) 1.0517(12) 0.4210(8) 0.090(3) Uiso 1 1 d . U . . .
C30 C 0.5199(12) 1.1103(14) 0.4114(10) 0.128(2) Uiso 1 1 d . U . . .
H30A H 0.505207 1.129859 0.436722 0.192 Uiso 1 1 calc R U . . .
H30B H 0.543146 1.143346 0.396505 0.192 Uiso 1 1 calc R U . . .
H30C H 0.486127 1.096060 0.394785 0.192 Uiso 1 1 calc R U . . .
C31 C 0.5781(12) 1.0260(14) 0.3801(10) 0.128(2) Uiso 1 1 d . U . . .
H31A H 0.603749 0.987203 0.383975 0.192 Uiso 1 1 calc R U . . .
H31B H 0.543264 1.013354 0.364101 0.192 Uiso 1 1 calc R U . . .
H31C H 0.600284 1.060640 0.365821 0.192 Uiso 1 1 calc R U . . .
C32 C 0.6137(12) 1.0742(15) 0.4447(10) 0.128(2) Uiso 1 1 d . U . . .
H32A H 0.638629 1.035624 0.450796 0.192 Uiso 1 1 calc R U . . .
H32B H 0.636425 1.105826 0.428278 0.192 Uiso 1 1 calc R U . . .
H32C H 0.601448 1.095437 0.470061 0.192 Uiso 1 1 calc R U . . .
C33 C 0.3801(7) 0.9056(9) 0.4307(7) 0.058(5) Uani 1 1 d . . . . .
H33A H 0.373496 0.857605 0.434855 0.070 Uiso 1 1 calc R U . . .
H33B H 0.379115 0.914240 0.401122 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2967(7) 0.9184(9) 0.4831(6) 0.050(4) Uani 1 1 d . . . . .
C35 C 0.3294(8) 0.9444(9) 0.4512(6) 0.049(4) Uani 1 1 d . . . . .
C36 C 0.3212(8) 1.0086(9) 0.4385(7) 0.062(5) Uani 1 1 d . . . . .
H36 H 0.344030 1.024118 0.416158 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2816(8) 1.0517(9) 0.4564(6) 0.059(5) Uani 1 1 d . . . . .
C38 C 0.2501(8) 1.0268(9) 0.4896(6) 0.058(5) Uani 1 1 d . . . . .
H38 H 0.223500 1.055192 0.503611 0.070 Uiso 1 1 calc R U . . .
C39 C 0.2563(9) 0.9619(9) 0.5026(6) 0.065(5) Uani 1 1 d . . . . .
C40 C 0.2713(10) 1.1234(12) 0.4410(8) 0.090(3) Uiso 1 1 d . U . . .
C41 C 0.3308(12) 1.1607(14) 0.4421(10) 0.128(2) Uiso 1 1 d . U . . .
H41A H 0.345501 1.162281 0.470088 0.192 Uiso 1 1 calc R U . . .
H41B H 0.359776 1.137644 0.424988 0.192 Uiso 1 1 calc R U . . .
H41C H 0.325123 1.205921 0.432020 0.192 Uiso 1 1 calc R U . . .
C42 C 0.2470(13) 1.1199(14) 0.3982(10) 0.128(2) Uiso 1 1 d . U . . .
H42A H 0.274741 1.095145 0.380986 0.192 Uiso 1 1 calc R U . . .
H42B H 0.208431 1.097348 0.398453 0.192 Uiso 1 1 calc R U . . .
H42C H 0.242127 1.164811 0.387436 0.192 Uiso 1 1 calc R U . . .
C43 C 0.2278(12) 1.1621(14) 0.4677(10) 0.128(2) Uiso 1 1 d . U . . .
H43A H 0.243457 1.164438 0.495431 0.192 Uiso 1 1 calc R U . . .
H43B H 0.222984 1.206974 0.456921 0.192 Uiso 1 1 calc R U . . .
H43C H 0.189287 1.139512 0.467938 0.192 Uiso 1 1 calc R U . . .
C44 C 0.2212(7) 0.9421(9) 0.5402(7) 0.062(4) Uani 1 1 d . . . . .
H44A H 0.179993 0.958498 0.537526 0.074 Uiso 1 1 calc R U . . .
H44B H 0.219640 0.893123 0.541868 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3554(7) 0.6754(10) 0.4000(7) 0.059(4) Uani 1 1 d . . . . .
C52 C 0.3486(7) 0.6075(10) 0.4052(7) 0.058(4) Uani 1 1 d . . . . .
C53 C 0.3514(8) 0.5648(10) 0.3718(7) 0.066(5) Uani 1 1 d . . . . .
H53 H 0.346067 0.518519 0.375645 0.080 Uiso 1 1 calc R U . . .
C54 C 0.3623(8) 0.5900(11) 0.3317(7) 0.063(5) Uani 1 1 d . . . . .
C55 C 0.3716(8) 0.6543(10) 0.3286(7) 0.066(5) Uani 1 1 d . . . . .
H55 H 0.382366 0.670533 0.302623 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3671(7) 0.7026(10) 0.3610(7) 0.063(5) Uani 1 1 d . . . . .
C57 C 0.3649(8) 0.5416(11) 0.2964(7) 0.071(6) Uani 1 1 d . . . . .
C58 C 0.3977(12) 0.4769(15) 0.3075(9) 0.128(2) Uiso 1 1 d . U . . .
H58A H 0.376403 0.454472 0.329486 0.192 Uiso 1 1 calc R U . . .
H58B H 0.399259 0.447899 0.283695 0.192 Uiso 1 1 calc R U . . .
H58C H 0.438151 0.487411 0.316349 0.192 Uiso 1 1 calc R U . . .
C59 C 0.3070(12) 0.5328(15) 0.2799(10) 0.128(2) Uiso 1 1 d . U . . .
H59A H 0.279584 0.519318 0.301481 0.192 Uiso 1 1 calc R U . . .
H59B H 0.293307 0.574620 0.267978 0.192 Uiso 1 1 calc R U . . .
H59C H 0.308135 0.498507 0.258887 0.192 Uiso 1 1 calc R U . . .
C60 C 0.4047(13) 0.5611(15) 0.2654(9) 0.128(2) Uiso 1 1 d . U . . .
H60A H 0.444502 0.567102 0.276911 0.192 Uiso 1 1 calc R U . . .
H60B H 0.406050 0.526862 0.244348 0.192 Uiso 1 1 calc R U . . .
H60C H 0.391222 0.602975 0.253439 0.192 Uiso 1 1 calc R U . . .
C61 C 0.3826(8) 0.7737(10) 0.3509(6) 0.063(5) Uani 1 1 d . . . . .
H61A H 0.368260 0.803251 0.372801 0.075 Uiso 1 1 calc R U . . .
H61B H 0.362734 0.786864 0.325344 0.075 Uiso 1 1 calc R U . . .
C62 C 0.4870(8) 0.7867(9) 0.3816(7) 0.059(5) Uani 1 1 d . . . . .
C63 C 0.4512(8) 0.7809(11) 0.3462(7) 0.070(5) Uani 1 1 d . . . . .
C64 C 0.4779(10) 0.7884(14) 0.3093(8) 0.106(9) Uani 1 1 d . . . . .
H64 H 0.455124 0.788871 0.285088 0.127 Uiso 1 1 calc R U . . .
C65 C 0.5371(11) 0.7950(14) 0.3083(8) 0.106(8) Uani 1 1 d . . . . .
C66 C 0.5712(10) 0.8107(16) 0.3429(9) 0.118(10) Uani 1 1 d . . . . .
H66 H 0.610467 0.827674 0.340925 0.141 Uiso 1 1 calc R U . . .
C67 C 0.5454(8) 0.8006(9) 0.3780(7) 0.064(5) Uani 1 1 d . . . . .
C68 C 0.5696(10) 0.7950(12) 0.2609(8) 0.090(3) Uiso 1 1 d . U . . .
C69 C 0.6268(12) 0.7499(14) 0.2656(10) 0.128(2) Uiso 1 1 d . U . . .
H69A H 0.653732 0.769920 0.285509 0.192 Uiso 1 1 calc R U . . .
H69B H 0.615018 0.705716 0.274885 0.192 Uiso 1 1 calc R U . . .
H69C H 0.647042 0.746335 0.239387 0.192 Uiso 1 1 calc R U . . .
C70 C 0.5319(13) 0.7628(14) 0.2312(10) 0.128(2) Uiso 1 1 d . U . . .
H70A H 0.525120 0.716681 0.239354 0.192 Uiso 1 1 calc R U . . .
H70B H 0.493830 0.786081 0.229614 0.192 Uiso 1 1 calc R U . . .
H70C H 0.551408 0.763717 0.204639 0.192 Uiso 1 1 calc R U . . .
C71 C 0.5838(12) 0.8652(14) 0.2525(10) 0.128(2) Uiso 1 1 d . U . . .
H71A H 0.609287 0.882470 0.274158 0.192 Uiso 1 1 calc R U . . .
H71B H 0.604485 0.868600 0.226474 0.192 Uiso 1 1 calc R U . . .
H71C H 0.546907 0.890964 0.251449 0.192 Uiso 1 1 calc R U . . .
C72 C 0.5793(8) 0.8053(9) 0.4200(7) 0.062(5) Uani 1 1 d . . . . .
H72A H 0.615873 0.831953 0.416672 0.074 Uiso 1 1 calc R U . . .
H72B H 0.553689 0.827386 0.440290 0.074 Uiso 1 1 calc R U . . .
C73 C 0.5651(7) 0.7032(10) 0.4650(6) 0.060(5) Uani 1 1 d . . . . .
C74 C 0.5954(8) 0.7349(9) 0.4347(6) 0.051(4) Uani 1 1 d . . . . .
C75 C 0.6389(8) 0.6994(9) 0.4135(6) 0.057(5) Uani 1 1 d . . . . .
H75 H 0.658769 0.720769 0.391705 0.068 Uiso 1 1 calc R U . . .
C76 C 0.6542(8) 0.6361(10) 0.4225(6) 0.059(5) Uani 1 1 d . . . . .
C77 C 0.6216(8) 0.6061(10) 0.4543(6) 0.058(5) Uani 1 1 d . . . . .
H77 H 0.629866 0.561180 0.460731 0.070 Uiso 1 1 calc R U . . .
C78 C 0.5792(7) 0.6380(9) 0.4761(6) 0.057(5) Uani 1 1 d . . . . .
C79 C 0.7029(9) 0.6010(10) 0.3986(7) 0.073(5) Uani 1 1 d . . . . .
C80 C 0.6913(11) 0.6079(13) 0.3529(7) 0.095(7) Uani 1 1 d . . . . .
H80A H 0.722811 0.585174 0.337765 0.142 Uiso 1 1 calc R U . . .
H80B H 0.652832 0.587942 0.346188 0.142 Uiso 1 1 calc R U . . .
H80C H 0.690900 0.654901 0.345478 0.142 Uiso 1 1 calc R U . . .
C81 C 0.7623(9) 0.6358(13) 0.4087(9) 0.108(8) Uani 1 1 d . . . . .
H81A H 0.794665 0.614339 0.393710 0.163 Uiso 1 1 calc R U . . .
H81B H 0.759941 0.682552 0.400813 0.163 Uiso 1 1 calc R U . . .
H81C H 0.770020 0.632558 0.437858 0.163 Uiso 1 1 calc R U . . .
C82 C 0.7068(10) 0.5271(11) 0.4092(8) 0.099(8) Uani 1 1 d . . . . .
H82A H 0.738527 0.506457 0.393188 0.149 Uiso 1 1 calc R U . . .
H82B H 0.715559 0.522100 0.438121 0.149 Uiso 1 1 calc R U . . .
H82C H 0.668875 0.505580 0.402930 0.149 Uiso 1 1 calc R U . . .
C83 C 0.5438(8) 0.6004(10) 0.5083(7) 0.067(5) Uani 1 1 d . . . . .
H83A H 0.571106 0.571201 0.523590 0.081 Uiso 1 1 calc R U . . .
H83B H 0.526766 0.632742 0.527727 0.081 Uiso 1 1 calc R U . . .
C84 C 0.4393(8) 0.5843(9) 0.4816(5) 0.048(4) Uani 1 1 d . . . . .
C85 C 0.4952(8) 0.5600(10) 0.4913(6) 0.063(5) Uani 1 1 d . . . . .
C86 C 0.5085(8) 0.4922(9) 0.4812(6) 0.059(5) Uani 1 1 d . . . . .
H86 H 0.546079 0.474152 0.488322 0.070 Uiso 1 1 calc R U . . .
C87 C 0.4670(9) 0.4525(10) 0.4613(7) 0.078(6) Uani 1 1 d . . . . .
C88 C 0.4108(8) 0.4797(10) 0.4522(6) 0.062(5) Uani 1 1 d . . . . .
H88 H 0.381728 0.452990 0.439258 0.074 Uiso 1 1 calc R U . . .
C89 C 0.3975(8) 0.5438(10) 0.4618(6) 0.060(5) Uani 1 1 d . . . . .
C90 C 0.4778(11) 0.3773(11) 0.4525(9) 0.097(6) Uani 1 1 d . . . . .
C91 C 0.4529(14) 0.3618(12) 0.4095(9) 0.134(10) Uani 1 1 d . . . . .
H91A H 0.474156 0.388422 0.389263 0.201 Uiso 1 1 calc R U . . .
H91B H 0.458397 0.314673 0.403480 0.201 Uiso 1 1 calc R U . . .
H91C H 0.410477 0.372655 0.408581 0.201 Uiso 1 1 calc R U . . .
C92 C 0.5447(10) 0.3632(11) 0.4528(9) 0.115(9) Uani 1 1 d . . . . .
H92A H 0.564273 0.390441 0.432126 0.172 Uiso 1 1 calc R U . . .
H92B H 0.560964 0.373996 0.479561 0.172 Uiso 1 1 calc R U . . .
H92C H 0.551542 0.316264 0.446913 0.172 Uiso 1 1 calc R U . . .
C93 C 0.4453(13) 0.3366(12) 0.4838(11) 0.128(9) Uani 1 1 d . . . . .
H93A H 0.402815 0.346871 0.482725 0.192 Uiso 1 1 calc R U . . .
H93B H 0.451363 0.289417 0.478185 0.192 Uiso 1 1 calc R U . . .
H93C H 0.460786 0.347149 0.510833 0.192 Uiso 1 1 calc R U . . .
C94 C 0.3414(8) 0.5760(10) 0.4475(6) 0.062(5) Uani 1 1 d . . . . .
H94A H 0.329513 0.610700 0.467135 0.074 Uiso 1 1 calc R U . . .
H94B H 0.309271 0.542547 0.446494 0.074 Uiso 1 1 calc R U . . .
C101 C 0.2168(7) 0.6685(9) 0.5437(7) 0.058(5) Uani 1 1 d . . . . .
C102 C 0.1968(7) 0.7120(9) 0.5750(6) 0.054(4) Uani 1 1 d . . . . .
C103 C 0.1481(8) 0.6950(10) 0.5985(7) 0.064(5) Uani 1 1 d . . . . .
H103 H 0.133852 0.725546 0.618134 0.076 Uiso 1 1 calc R U . . .
C104 C 0.1190(8) 0.6335(10) 0.5940(6) 0.057(5) Uani 1 1 d . . . . .
C105 C 0.1426(7) 0.5899(9) 0.5657(6) 0.054(5) Uani 1 1 d . . . . .
H105 H 0.125203 0.547229 0.563425 0.065 Uiso 1 1 calc R U . . .
C106 C 0.1909(7) 0.6052(8) 0.5401(6) 0.048(4) Uani 1 1 d . . . . .
C107 C 0.0656(8) 0.6169(10) 0.6199(7) 0.068(5) Uani 1 1 d . . . . .
C108 C 0.0515(8) 0.5433(10) 0.6199(8) 0.085(7) Uani 1 1 d . . . . .
H10D H 0.016688 0.535083 0.636990 0.127 Uiso 1 1 calc R U . . .
H10E H 0.043218 0.528741 0.592119 0.127 Uiso 1 1 calc R U . . .
H10F H 0.085624 0.518707 0.630598 0.127 Uiso 1 1 calc R U . . .
C109 C 0.0801(11) 0.6323(14) 0.6651(8) 0.110(8) Uani 1 1 d . . . . .
H10G H 0.045623 0.621573 0.682010 0.164 Uiso 1 1 calc R U . . .
H10H H 0.114198 0.605523 0.673766 0.164 Uiso 1 1 calc R U . . .
H10I H 0.089754 0.679385 0.668012 0.164 Uiso 1 1 calc R U . . .
C110 C 0.0134(7) 0.6582(10) 0.6044(8) 0.087(7) Uani 1 1 d . . . . .
H11C H -0.022022 0.648414 0.620579 0.131 Uiso 1 1 calc R U . . .
H11D H 0.023082 0.705348 0.606675 0.131 Uiso 1 1 calc R U . . .
H11E H 0.005707 0.647189 0.575884 0.131 Uiso 1 1 calc R U . . .
C111 C 0.2141(8) 0.5525(8) 0.5122(6) 0.054(5) Uani 1 1 d . . . . .
H11F H 0.238994 0.573894 0.491165 0.064 Uiso 1 1 calc R U . . .
H11G H 0.180014 0.531506 0.498294 0.064 Uiso 1 1 calc R U . . .
C112 C 0.3059(8) 0.5147(8) 0.5480(7) 0.056(5) Uani 1 1 d . . . . .
C113 C 0.2503(7) 0.4990(9) 0.5324(6) 0.055(5) Uani 1 1 d . . . . .
C114 C 0.2305(8) 0.4345(9) 0.5395(6) 0.055(5) Uani 1 1 d . . . . .
H114 H 0.191537 0.423398 0.530806 0.067 Uiso 1 1 calc R U . . .
C115 C 0.2635(8) 0.3855(10) 0.5583(6) 0.064(5) Uani 1 1 d . . . . .
C116 C 0.3197(8) 0.4052(9) 0.5724(6) 0.057(5) Uani 1 1 d . . . . .
H116 H 0.343638 0.373255 0.585877 0.068 Uiso 1 1 calc R U . . .
C117 C 0.3419(8) 0.4682(9) 0.5678(7) 0.062(5) Uani 1 1 d . . . . .
C118 C 0.2416(9) 0.3176(10) 0.5687(8) 0.072(5) Uani 1 1 d . . . . .
C119 C 0.1814(9) 0.3000(10) 0.5462(9) 0.098(7) Uani 1 1 d . . . . .
H11H H 0.168793 0.255313 0.553949 0.147 Uiso 1 1 calc R U . . .
H11J H 0.150684 0.331989 0.554054 0.147 Uiso 1 1 calc R U . . .
H11K H 0.187536 0.301951 0.516834 0.147 Uiso 1 1 calc R U . . .
C120 C 0.2853(10) 0.2630(10) 0.5568(8) 0.095(8) Uani 1 1 d . . . . .
H12A H 0.268789 0.219743 0.564349 0.143 Uiso 1 1 calc R U . . .
H12B H 0.292138 0.264287 0.527488 0.143 Uiso 1 1 calc R U . . .
H12C H 0.323046 0.269798 0.571076 0.143 Uiso 1 1 calc R U . . .
C121 C 0.2314(10) 0.3114(11) 0.6134(8) 0.093(7) Uani 1 1 d . . . . .
H12D H 0.217096 0.266720 0.619631 0.140 Uiso 1 1 calc R U . . .
H12E H 0.268716 0.319560 0.627873 0.140 Uiso 1 1 calc R U . . .
H12F H 0.201631 0.344017 0.621994 0.140 Uiso 1 1 calc R U . . .
C122 C 0.4034(8) 0.4878(9) 0.5792(7) 0.060(5) Uani 1 1 d . . . . .
H12G H 0.421497 0.513155 0.556684 0.073 Uiso 1 1 calc R U . . .
H12H H 0.427585 0.447497 0.583658 0.073 Uiso 1 1 calc R U . . .
C123 C 0.4152(8) 0.5979(10) 0.6175(7) 0.061(5) Uani 1 1 d . . . . .
C124 C 0.4038(7) 0.5298(9) 0.6175(7) 0.057(4) Uani 1 1 d . . . . .
C125 C 0.3921(8) 0.4984(9) 0.6554(7) 0.063(5) Uani 1 1 d . . . . .
H125 H 0.383408 0.452371 0.655575 0.075 Uiso 1 1 calc R U . . .
C126 C 0.3927(8) 0.5323(10) 0.6924(7) 0.067(5) Uani 1 1 d . . . . .
C127 C 0.4018(8) 0.5979(10) 0.6899(7) 0.065(5) Uani 1 1 d . . . . .
H127 H 0.400927 0.622622 0.714365 0.078 Uiso 1 1 calc R U . . .
C128 C 0.4126(7) 0.6333(10) 0.6529(7) 0.062(5) Uani 1 1 d . . . . .
C129 C 0.3838(10) 0.4952(12) 0.7307(8) 0.090(3) Uiso 1 1 d . U . . .
C130 C 0.3308(12) 0.4461(14) 0.7290(10) 0.128(2) Uiso 1 1 d . U . . .
H13A H 0.294394 0.470186 0.721991 0.192 Uiso 1 1 calc R U . . .
H13B H 0.338556 0.412126 0.708428 0.192 Uiso 1 1 calc R U . . .
H13C H 0.325861 0.424894 0.755549 0.192 Uiso 1 1 calc R U . . .
C131 C 0.4361(12) 0.4568(14) 0.7411(10) 0.128(2) Uiso 1 1 d . U . . .
H13D H 0.429015 0.432876 0.766538 0.192 Uiso 1 1 calc R U . . .
H13E H 0.444642 0.425090 0.719421 0.192 Uiso 1 1 calc R U . . .
H13F H 0.470131 0.486684 0.744554 0.192 Uiso 1 1 calc R U . . .
C132 C 0.3697(13) 0.5412(15) 0.7666(9) 0.128(2) Uiso 1 1 d . U . . .
H13G H 0.334403 0.567687 0.760222 0.192 Uiso 1 1 calc R U . . .
H13H H 0.362137 0.514517 0.790855 0.192 Uiso 1 1 calc R U . . .
H13I H 0.403524 0.570668 0.771456 0.192 Uiso 1 1 calc R U . . .
C133 C 0.4164(8) 0.7102(9) 0.6550(7) 0.066(5) Uani 1 1 d . . . . .
H13J H 0.438467 0.723256 0.679737 0.079 Uiso 1 1 calc R U . . .
H13K H 0.438527 0.726897 0.631202 0.079 Uiso 1 1 calc R U . . .
C134 C 0.3233(8) 0.7507(9) 0.6207(7) 0.054(4) Uani 1 1 d . . . . .
C135 C 0.3565(8) 0.7405(9) 0.6559(7) 0.061(5) Uani 1 1 d . . . . .
C136 C 0.3274(8) 0.7546(9) 0.6929(7) 0.065(5) Uani 1 1 d . . . . .
H136 H 0.348146 0.746307 0.717444 0.078 Uiso 1 1 calc R U . . .
C137 C 0.2713(9) 0.7795(11) 0.6951(7) 0.072(6) Uani 1 1 d . . . . .
C138 C 0.2383(9) 0.7872(9) 0.6597(7) 0.066(5) Uani 1 1 d . . . . .
H138 H 0.198203 0.801760 0.661005 0.079 Uiso 1 1 calc R U . . .
C139 C 0.2640(7) 0.7735(8) 0.6234(6) 0.049(4) Uani 1 1 d . . . . .
C140 C 0.2460(10) 0.7994(12) 0.7346(8) 0.090(3) Uiso 1 1 d . U . . .
C141 C 0.1791(12) 0.8140(14) 0.7364(10) 0.128(2) Uiso 1 1 d . U . . .
H14A H 0.168152 0.826522 0.764172 0.192 Uiso 1 1 calc R U . . .
H14B H 0.169581 0.850418 0.717894 0.192 Uiso 1 1 calc R U . . .
H14C H 0.156845 0.774337 0.728447 0.192 Uiso 1 1 calc R U . . .
C142 C 0.2604(13) 0.7525(14) 0.7704(10) 0.128(2) Uiso 1 1 d . U . . .
H14D H 0.241862 0.769514 0.795232 0.192 Uiso 1 1 calc R U . . .
H14E H 0.244865 0.708117 0.764582 0.192 Uiso 1 1 calc R U . . .
H14F H 0.303529 0.750075 0.774201 0.192 Uiso 1 1 calc R U . . .
C143 C 0.2816(12) 0.8641(14) 0.7495(10) 0.128(2) Uiso 1 1 d . U . . .
H14G H 0.265883 0.878666 0.775711 0.192 Uiso 1 1 calc R U . . .
H14H H 0.323894 0.853376 0.752299 0.192 Uiso 1 1 calc R U . . .
H14I H 0.276775 0.899610 0.729485 0.192 Uiso 1 1 calc R U . . .
C144 C 0.2275(7) 0.7778(8) 0.5835(7) 0.057(4) Uani 1 1 d . . . . .
H14J H 0.197435 0.813360 0.585887 0.068 Uiso 1 1 calc R U . . .
H14K H 0.254296 0.788993 0.560693 0.068 Uiso 1 1 calc R U . . .
N1 N 0.1891(6) 0.7872(7) 0.4864(5) 0.060(4) Uani 1 1 d . . . . .
C151 C 0.1432(17) 0.7787(19) 0.5016(12) 0.150(12) Uiso 1 1 d . . . . .
C152 C 0.0823(9) 0.7688(11) 0.5175(7) 0.074(6) Uiso 1 1 d . . . . .
H15A H 0.078082 0.792417 0.543344 0.112 Uiso 1 1 calc R U . . .
H15B H 0.075267 0.721406 0.521831 0.112 Uiso 1 1 calc R U . . .
H15C H 0.053375 0.786021 0.497993 0.112 Uiso 1 1 calc R U . . .
N2 N 0.2266(6) 0.6853(8) 0.4328(6) 0.066(4) Uani 1 1 d . . . . .
C153 C 0.2104(10) 0.6613(12) 0.4033(8) 0.083(7) Uiso 1 1 d . . . . .
C154 C 0.1954(13) 0.6332(15) 0.3626(9) 0.126(10) Uiso 1 1 d . . . . .
H15D H 0.179797 0.668419 0.345124 0.189 Uiso 1 1 calc R U . . .
H15E H 0.165357 0.598427 0.365695 0.189 Uiso 1 1 calc R U . . .
H15F H 0.231246 0.614339 0.350268 0.189 Uiso 1 1 calc R U . . .
N3 N 0.2572(6) 0.8185(8) 0.4161(5) 0.058(4) Uani 1 1 d . . . . .
C155 C 0.2475(18) 0.855(2) 0.3948(14) 0.063(12) Uiso 0.5 1 d . . P . .
C156 C 0.2411(19) 0.916(2) 0.3637(14) 0.083(14) Uiso 0.5 1 d . . P . .
H15G H 0.220498 0.952420 0.376947 0.125 Uiso 0.5 1 calc R U P . .
H15H H 0.218164 0.901116 0.339968 0.125 Uiso 0.5 1 calc R U P . .
H15I H 0.280620 0.930065 0.354939 0.125 Uiso 0.5 1 calc R U P . .
N4 N 0.5703(11) 0.6860(13) 0.6354(9) 0.041(7) Uiso 0.5 1 d . . P . .
C157 C 0.5676(12) 0.6483(15) 0.6604(10) 0.032(8) Uiso 0.5 1 d . . P . .
C158 C 0.5692(14) 0.6010(17) 0.6954(11) 0.048(9) Uiso 0.5 1 d . . P . .
H15J H 0.597471 0.565316 0.689558 0.072 Uiso 0.5 1 calc R U P . .
H15K H 0.529547 0.582173 0.699531 0.072 Uiso 0.5 1 calc R U P . .
H15L H 0.581654 0.624631 0.719910 0.072 Uiso 0.5 1 calc R U P . .
N5 N 0.4660(14) 0.1466(16) 0.5194(10) 0.166(11) Uiso 1 1 d . . . . .
C601 C 0.4357(12) 0.1020(15) 0.5268(9) 0.112(9) Uiso 1 1 d . . . . .
C602 C 0.3997(10) 0.0462(12) 0.5339(8) 0.099(8) Uiso 1 1 d . . . . .
H60D H 0.358333 0.057001 0.527421 0.149 Uiso 1 1 calc R U . . .
H60E H 0.402647 0.033486 0.562549 0.149 Uiso 1 1 calc R U . . .
H60F H 0.413055 0.009412 0.516845 0.149 Uiso 1 1 calc R U . . .
N6 N 0.1955(9) 0.4813(11) 0.6675(7) 0.107(7) Uiso 1 1 d . . . . .
C603 C 0.2219(10) 0.5269(12) 0.6571(8) 0.088(7) Uiso 1 1 d . . . . .
C604 C 0.2517(10) 0.5850(10) 0.6442(8) 0.084(7) Uiso 1 1 d . . . . .
H60G H 0.222485 0.620044 0.638977 0.126 Uiso 1 1 calc R U . . .
H60H H 0.273974 0.575725 0.619366 0.126 Uiso 1 1 calc R U . . .
H60I H 0.279130 0.599620 0.665520 0.126 Uiso 1 1 calc R U . . .
N7 N 0.5557(11) 0.4899(14) 0.3639(8) 0.140(9) Uiso 1 1 d . . . . .
C605 C 0.5337(13) 0.5405(16) 0.3697(9) 0.118(9) Uiso 1 1 d . . . . .
C606 C 0.5079(10) 0.6017(12) 0.3784(8) 0.097(8) Uiso 1 1 d . . . . .
H60J H 0.464606 0.598154 0.376153 0.145 Uiso 1 1 calc R U . . .
H60K H 0.522455 0.634933 0.359133 0.145 Uiso 1 1 calc R U . . .
H60L H 0.518515 0.615099 0.406057 0.145 Uiso 1 1 calc R U . . .
O1 O 0.3267(5) 0.8963(6) 0.5712(4) 0.067(4) Uani 1 1 d . . . . .
O2 O 0.3024(5) 0.8527(6) 0.4947(4) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.4351(4) 0.8386(6) 0.4984(4) 0.051(3) Uani 1 1 d . . . . .
O4 O 0.4400(5) 0.8428(5) 0.5848(4) 0.057(3) Uani 1 1 d . . . . .
O5 O 0.3492(5) 0.7180(6) 0.4334(4) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.4613(5) 0.7697(6) 0.4169(4) 0.066(4) Uani 1 1 d . . . . .
O7 O 0.5227(5) 0.7381(6) 0.4885(4) 0.059(3) Uani 1 1 d . . . . .
O8 O 0.4242(5) 0.6479(6) 0.4946(4) 0.055(3) Uani 1 1 d . . . . .
O9 O 0.2644(5) 0.6876(5) 0.5200(4) 0.056(3) Uani 1 1 d . . . . .
O10 O 0.3247(5) 0.5779(6) 0.5464(5) 0.069(4) Uani 1 1 d . . . . .
O11 O 0.4280(5) 0.6311(6) 0.5813(4) 0.058(3) Uani 1 1 d . . . . .
O12 O 0.3489(5) 0.7420(6) 0.5818(4) 0.058(3) Uani 1 1 d . . . . .
O13 O 0.3603(5) 0.7479(5) 0.5073(4) 0.052(3) Uani 1 1 d . . . . .
Sc1 Sc 0.36879(14) 0.82968(16) 0.54269(13) 0.0561(10) Uani 1 1 d . . . . .
Sc2 Sc 0.28235(14) 0.75648(17) 0.47178(13) 0.0568(11) Uani 1 1 d . . . . .
Sc3 Sc 0.43146(14) 0.74219(17) 0.46820(13) 0.0551(10) Uani 1 1 d . . . . .
Sc4 Sc 0.35491(14) 0.66491(16) 0.54052(13) 0.0557(10) Uani 1 1 d . . . . .
Na1 Na 0.5052(6) 0.7339(6) 0.5696(4) 0.053(3) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.36(3) . ?
C1 O1 1.36(2) . ?
C1 C2 1.39(3) . ?
C2 C3 1.45(3) . ?
C2 C44 1.49(3) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 C7 1.55(3) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.51(3) . ?
C7 C10 1.49(3) . ?
C7 C8 1.49(3) . ?
C7 C9 1.51(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.47(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.38(2) . ?
C12 C13 1.38(3) . ?
C12 C17 1.47(3) . ?
C13 C14 1.37(3) . ?
C14 C15 1.43(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.44(3) . ?
C15 C18 1.52(3) . ?
C16 C17 1.42(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.46(3) . ?
C18 C21 1.49(3) . ?
C18 C19 1.52(3) . ?
C18 C20 1.52(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.53(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.37(3) . ?
C23 C24 1.42(2) . ?
C23 O3 1.44(2) . ?
C24 C25 1.38(3) . ?
C25 C26 1.37(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.41(3) . ?
C26 C29 1.51(3) . ?
C27 C28 1.37(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.50(2) . ?
C29 C30 1.50(3) . ?
C29 C31 1.51(4) . ?
C29 C32 1.54(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.54(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O2 1.39(2) . ?
C34 C35 1.39(2) . ?
C34 C39 1.42(3) . ?
C35 C36 1.37(2) . ?
C36 C37 1.38(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(3) . ?
C37 C40 1.55(3) . ?
C38 C39 1.39(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.52(3) . ?
C40 C42 1.51(4) . ?
C40 C43 1.53(3) . ?
C40 C41 1.54(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 C52 1.39(3) . ?
C51 O5 1.40(2) . ?
C51 C56 1.42(3) . ?
C52 C53 1.40(3) . ?
C52 C94 1.54(3) . ?
C53 C54 1.44(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.32(3) . ?
C54 C57 1.52(3) . ?
C55 C56 1.45(3) . ?
C55 H55 0.9500 . ?
C56 C61 1.51(3) . ?
C57 C60 1.42(3) . ?
C57 C59 1.42(3) . ?
C57 C58 1.54(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.56(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O6 1.35(2) . ?
C62 C67 1.35(2) . ?
C62 C63 1.42(3) . ?
C63 C64 1.36(3) . ?
C64 C65 1.34(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.41(4) . ?
C65 C68 1.73(3) . ?
C66 C67 1.31(3) . ?
C66 H66 0.9500 . ?
C67 C72 1.58(3) . ?
C68 C70 1.45(3) . ?
C68 C71 1.48(3) . ?
C68 C69 1.58(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.54(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.37(2) . ?
C73 C78 1.40(3) . ?
C73 O7 1.42(2) . ?
C74 C75 1.40(2) . ?
C75 C76 1.36(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.41(3) . ?
C76 C79 1.53(3) . ?
C77 C78 1.36(2) . ?
C77 H77 0.9500 . ?
C78 C83 1.53(3) . ?
C79 C82 1.53(3) . ?
C79 C80 1.54(3) . ?
C79 C81 1.55(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.47(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.39(2) . ?
C84 O8 1.40(2) . ?
C84 C89 1.41(2) . ?
C85 C86 1.44(2) . ?
C86 C87 1.40(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.41(3) . ?
C87 C90 1.56(3) . ?
C88 C89 1.36(3) . ?
C88 H88 0.9500 . ?
C89 C94 1.50(3) . ?
C90 C93 1.51(4) . ?
C90 C92 1.53(3) . ?
C90 C91 1.56(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 O9 1.38(2) . ?
C101 C106 1.41(2) . ?
C101 C102 1.43(3) . ?
C102 C103 1.39(2) . ?
C102 C144 1.52(2) . ?
C103 C104 1.41(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.39(3) . ?
C104 C107 1.51(3) . ?
C105 C106 1.41(2) . ?
C105 H105 0.9500 . ?
C106 C111 1.50(2) . ?
C107 C108 1.52(3) . ?
C107 C110 1.53(3) . ?
C107 C109 1.56(3) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 C113 1.51(2) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 O10 1.344(19) . ?
C112 C113 1.39(2) . ?
C112 C117 1.40(2) . ?
C113 C114 1.40(2) . ?
C114 C115 1.38(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.41(2) . ?
C115 C118 1.50(3) . ?
C116 C117 1.37(2) . ?
C116 H116 0.9500 . ?
C117 C122 1.49(2) . ?
C118 C121 1.50(3) . ?
C118 C120 1.53(3) . ?
C118 C119 1.58(3) . ?
C119 H11H 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C124 1.52(3) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C128 1.37(3) . ?
C123 C124 1.40(3) . ?
C123 O11 1.40(2) . ?
C124 C125 1.43(3) . ?
C125 C126 1.40(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.34(3) . ?
C126 C129 1.48(3) . ?
C127 C128 1.44(3) . ?
C127 H127 0.9500 . ?
C128 C133 1.55(3) . ?
C129 C131 1.45(3) . ?
C129 C132 1.54(3) . ?
C129 C130 1.55(3) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C135 1.48(2) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 C135 1.39(3) . ?
C134 O12 1.42(2) . ?
C134 C139 1.42(2) . ?
C135 C136 1.41(3) . ?
C136 C137 1.36(3) . ?
C136 H136 0.9500 . ?
C137 C138 1.39(3) . ?
C137 C140 1.48(3) . ?
C138 C139 1.36(3) . ?
C138 H138 0.9500 . ?
C139 C144 1.55(3) . ?
C140 C141 1.54(3) . ?
C140 C142 1.55(4) . ?
C140 C143 1.61(3) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
N1 C151 1.16(4) . ?
N1 Sc2 2.240(15) . ?
C151 C152 1.48(4) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
N2 C153 1.15(3) . ?
N2 Sc2 2.299(17) . ?
C153 C154 1.50(4) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
N3 C155 1.04(4) . ?
N3 Sc2 2.293(17) . ?
C155 C156 1.60(6) . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
N4 C157 1.12(3) . ?
N4 Na1 2.79(3) . ?
C157 C158 1.50(5) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
N5 C601 1.16(3) . ?
C601 C602 1.41(3) . ?
C602 H60D 0.9800 . ?
C602 H60E 0.9800 . ?
C602 H60F 0.9800 . ?
N6 C603 1.15(3) . ?
C603 C604 1.42(3) . ?
C604 H60G 0.9800 . ?
C604 H60H 0.9800 . ?
C604 H60I 0.9800 . ?
N7 C605 1.15(3) . ?
C605 C606 1.40(3) . ?
C606 H60J 0.9800 . ?
C606 H60K 0.9800 . ?
C606 H60L 0.9800 . ?
O1 Sc1 1.893(13) . ?
O2 Sc2 2.131(12) . ?
O2 Sc1 2.225(13) . ?
O3 Sc1 2.096(12) . ?
O3 Sc3 2.187(12) . ?
O4 Sc1 2.138(13) . ?
O4 Na1 2.690(17) . ?
O5 Sc2 2.114(13) . ?
O5 Sc3 2.232(12) . ?
O6 Sc3 1.903(14) . ?
O7 Sc3 2.161(12) . ?
O7 Na1 2.70(2) . ?
O8 Sc3 2.098(12) . ?
O8 Sc4 2.200(12) . ?
O9 Sc2 2.150(13) . ?
O9 Sc4 2.194(11) . ?
O10 Sc4 1.894(12) . ?
O11 Sc4 2.231(12) . ?
O11 Na1 2.734(17) . ?
O12 Sc4 2.073(13) . ?
O12 Sc1 2.235(13) . ?
O13 Sc4 2.004(12) . ?
O13 Sc1 2.030(12) . ?
O13 Sc3 2.060(12) . ?
O13 Sc2 2.116(12) . ?
Sc1 Sc3 3.337(5) . ?
Sc1 Sc4 3.341(5) . ?
Sc1 Sc2 3.381(5) . ?
Sc1 Na1 3.736(13) . ?
Sc2 Sc4 3.349(5) . ?
Sc2 Sc3 3.371(5) . ?
Sc3 Sc4 3.330(5) . ?
Sc3 Na1 3.736(15) . ?
Sc4 Na1 3.782(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 O1 119.3(17) . . ?
C6 C1 C2 126.0(19) . . ?
O1 C1 C2 114.7(18) . . ?
C1 C2 C3 115.1(19) . . ?
C1 C2 C44 121.6(18) . . ?
C3 C2 C44 123.2(17) . . ?
C4 C3 C2 121.5(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.2(19) . . ?
C5 C4 C7 120(2) . . ?
C3 C4 C7 122.4(19) . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C5 115.7(18) . . ?
C1 C6 C11 118.5(18) . . ?
C5 C6 C11 125.8(19) . . ?
C10 C7 C8 109(2) . . ?
C10 C7 C9 110(2) . . ?
C8 C7 C9 108(2) . . ?
C10 C7 C4 111(2) . . ?
C8 C7 C4 109(2) . . ?
C9 C7 C4 111(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 115.4(18) . . ?
C13 C11 H11A 108.4 . . ?
C6 C11 H11A 108.4 . . ?
C13 C11 H11B 108.4 . . ?
C6 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
O4 C12 C13 122.0(18) . . ?
O4 C12 C17 114.7(17) . . ?
C13 C12 C17 123.1(18) . . ?
C14 C13 C12 118.1(19) . . ?
C14 C13 C11 119.3(19) . . ?
C12 C13 C11 122.6(19) . . ?
C13 C14 C15 124.7(19) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C16 115.4(17) . . ?
C14 C15 C18 119(2) . . ?
C16 C15 C18 125.2(19) . . ?
C17 C16 C15 123.1(18) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C22 119.4(17) . . ?
C16 C17 C12 115.2(18) . . ?
C22 C17 C12 125.4(16) . . ?
C21 C18 C19 110(2) . . ?
C21 C18 C15 110(2) . . ?
C19 C18 C15 109(2) . . ?
C21 C18 C20 106(2) . . ?
C19 C18 C20 114(2) . . ?
C15 C18 C20 108(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 113.1(15) . . ?
C17 C22 H22A 109.0 . . ?
C24 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C24 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C28 C23 C24 122.1(18) . . ?
C28 C23 O3 118.6(16) . . ?
C24 C23 O3 119.0(17) . . ?
C25 C24 C23 117.9(18) . . ?
C25 C24 C22 120.3(17) . . ?
C23 C24 C22 121.3(17) . . ?
C26 C25 C24 122.0(18) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 117.0(18) . . ?
C25 C26 C29 124.4(19) . . ?
C27 C26 C29 119(2) . . ?
C28 C27 C26 124(2) . . ?
C28 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C27 C28 C23 116.6(18) . . ?
C27 C28 C33 120.3(19) . . ?
C23 C28 C33 122.8(18) . . ?
C30 C29 C31 105(2) . . ?
C30 C29 C26 114(2) . . ?
C31 C29 C26 110(2) . . ?
C30 C29 C32 110(2) . . ?
C31 C29 C32 108(2) . . ?
C26 C29 C32 110(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C35 112.9(15) . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33B 109.0 . . ?
C35 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O2 C34 C35 121.3(16) . . ?
O2 C34 C39 121.8(17) . . ?
C35 C34 C39 116.8(17) . . ?
C36 C35 C34 121.0(18) . . ?
C36 C35 C33 116.5(17) . . ?
C34 C35 C33 122.3(17) . . ?
C35 C36 C37 123.5(19) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 115.8(18) . . ?
C36 C37 C40 123.0(19) . . ?
C38 C37 C40 121.2(18) . . ?
C39 C38 C37 122.2(19) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C34 120.6(19) . . ?
C38 C39 C44 116.6(17) . . ?
C34 C39 C44 122.7(17) . . ?
C42 C40 C43 109(2) . . ?
C42 C40 C41 111(2) . . ?
C43 C40 C41 107(2) . . ?
C42 C40 C37 108(2) . . ?
C43 C40 C37 112(2) . . ?
C41 C40 C37 109(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 113.2(15) . . ?
C2 C44 H44A 108.9 . . ?
C39 C44 H44A 108.9 . . ?
C2 C44 H44B 108.9 . . ?
C39 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C52 C51 O5 120(2) . . ?
C52 C51 C56 121(2) . . ?
O5 C51 C56 119.4(18) . . ?
C51 C52 C53 120(2) . . ?
C51 C52 C94 122.0(19) . . ?
C53 C52 C94 117.5(18) . . ?
C52 C53 C54 120.8(19) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 116(2) . . ?
C55 C54 C57 125(2) . . ?
C53 C54 C57 118.8(19) . . ?
C54 C55 C56 127(2) . . ?
C54 C55 H55 116.7 . . ?
C56 C55 H55 116.7 . . ?
C51 C56 C55 114.7(18) . . ?
C51 C56 C61 127.3(19) . . ?
C55 C56 C61 117.5(19) . . ?
C60 C57 C59 110(2) . . ?
C60 C57 C54 113(2) . . ?
C59 C57 C54 109.7(19) . . ?
C60 C57 C58 96(2) . . ?
C59 C57 C58 115(2) . . ?
C54 C57 C58 112(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 C63 109.7(15) . . ?
C56 C61 H61A 109.7 . . ?
C63 C61 H61A 109.7 . . ?
C56 C61 H61B 109.7 . . ?
C63 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
O6 C62 C67 123.1(19) . . ?
O6 C62 C63 116.5(17) . . ?
C67 C62 C63 120(2) . . ?
C64 C63 C62 118.2(19) . . ?
C64 C63 C61 122(2) . . ?
C62 C63 C61 119.2(19) . . ?
C65 C64 C63 118(2) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C66 123(3) . . ?
C64 C65 C68 116(2) . . ?
C66 C65 C68 120(2) . . ?
C67 C66 C65 116(2) . . ?
C67 C66 H66 122.0 . . ?
C65 C66 H66 122.0 . . ?
C66 C67 C62 123(2) . . ?
C66 C67 C72 123.3(19) . . ?
C62 C67 C72 114.0(19) . . ?
C70 C68 C71 116(2) . . ?
C70 C68 C69 107(2) . . ?
C71 C68 C69 113(2) . . ?
C70 C68 C65 111(2) . . ?
C71 C68 C65 105(2) . . ?
C69 C68 C65 105(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C67 109.5(15) . . ?
C74 C72 H72A 109.8 . . ?
C67 C72 H72A 109.8 . . ?
C74 C72 H72B 109.8 . . ?
C67 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C78 121.1(17) . . ?
C74 C73 O7 120.2(17) . . ?
C78 C73 O7 118.5(17) . . ?
C73 C74 C75 118.2(17) . . ?
C73 C74 C72 122.8(16) . . ?
C75 C74 C72 118.6(17) . . ?
C76 C75 C74 123.4(18) . . ?
C76 C75 H75 118.3 . . ?
C74 C75 H75 118.3 . . ?
C75 C76 C77 115.7(17) . . ?
C75 C76 C79 120.4(19) . . ?
C77 C76 C79 123.9(18) . . ?
C78 C77 C76 123.6(19) . . ?
C78 C77 H77 118.2 . . ?
C76 C77 H77 118.2 . . ?
C77 C78 C73 117.8(19) . . ?
C77 C78 C83 120.0(18) . . ?
C73 C78 C83 121.9(17) . . ?
C76 C79 C82 112.1(18) . . ?
C76 C79 C80 110.1(17) . . ?
C82 C79 C80 108.7(19) . . ?
C76 C79 C81 107.4(17) . . ?
C82 C79 C81 110.1(19) . . ?
C80 C79 C81 108(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C78 113.3(18) . . ?
C85 C83 H83A 108.9 . . ?
C78 C83 H83A 108.9 . . ?
C85 C83 H83B 108.9 . . ?
C78 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C85 C84 O8 118.4(16) . . ?
C85 C84 C89 120.5(17) . . ?
O8 C84 C89 121.0(15) . . ?
C84 C85 C86 118.1(17) . . ?
C84 C85 C83 124.3(17) . . ?
C86 C85 C83 117.4(17) . . ?
C87 C86 C85 121.1(17) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 118.4(18) . . ?
C86 C87 C90 122.7(19) . . ?
C88 C87 C90 118.6(19) . . ?
C89 C88 C87 121.2(19) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.4 . . ?
C88 C89 C84 120.8(18) . . ?
C88 C89 C94 121.7(18) . . ?
C84 C89 C94 117.2(17) . . ?
C93 C90 C92 112(2) . . ?
C93 C90 C91 110(2) . . ?
C92 C90 C91 109(2) . . ?
C93 C90 C87 109(2) . . ?
C92 C90 C87 109.4(19) . . ?
C91 C90 C87 108(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 C52 112.0(15) . . ?
C89 C94 H94A 109.2 . . ?
C52 C94 H94A 109.2 . . ?
C89 C94 H94B 109.2 . . ?
C52 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
O9 C101 C106 121.8(17) . . ?
O9 C101 C102 118.8(15) . . ?
C106 C101 C102 119.2(18) . . ?
C103 C102 C101 120.1(17) . . ?
C103 C102 C144 118.2(17) . . ?
C101 C102 C144 121.7(16) . . ?
C102 C103 C104 121.8(19) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.1 . . ?
C105 C104 C103 116.7(17) . . ?
C105 C104 C107 122.9(17) . . ?
C103 C104 C107 120.4(18) . . ?
C104 C105 C106 124.0(18) . . ?
C104 C105 H105 118.0 . . ?
C106 C105 H105 118.0 . . ?
C101 C106 C105 117.8(17) . . ?
C101 C106 C111 123.4(16) . . ?
C105 C106 C111 118.7(15) . . ?
C104 C107 C108 112.5(17) . . ?
C104 C107 C110 107.6(17) . . ?
C108 C107 C110 111.9(16) . . ?
C104 C107 C109 109.1(16) . . ?
C108 C107 C109 103.8(19) . . ?
C110 C107 C109 111.9(19) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11C 109.5 . . ?
C107 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C106 C111 C113 115.2(16) . . ?
C106 C111 H11F 108.5 . . ?
C113 C111 H11F 108.5 . . ?
C106 C111 H11G 108.5 . . ?
C113 C111 H11G 108.5 . . ?
H11F C111 H11G 107.5 . . ?
O10 C112 C113 119.1(16) . . ?
O10 C112 C117 118.0(16) . . ?
C113 C112 C117 122.7(17) . . ?
C112 C113 C114 116.0(17) . . ?
C112 C113 C111 119.1(16) . . ?
C114 C113 C111 124.8(16) . . ?
C115 C114 C113 124.8(17) . . ?
C115 C114 H114 117.6 . . ?
C113 C114 H114 117.6 . . ?
C114 C115 C116 115.4(17) . . ?
C114 C115 C118 125.6(17) . . ?
C116 C115 C118 118.6(17) . . ?
C117 C116 C115 123.5(17) . . ?
C117 C116 H116 118.3 . . ?
C115 C116 H116 118.3 . . ?
C116 C117 C112 117.4(17) . . ?
C116 C117 C122 123.8(17) . . ?
C112 C117 C122 118.6(16) . . ?
C115 C118 C121 110.7(19) . . ?
C115 C118 C120 113.0(18) . . ?
C121 C118 C120 106.9(19) . . ?
C115 C118 C119 112.3(17) . . ?
C121 C118 C119 108.1(19) . . ?
C120 C118 C119 105.6(18) . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
H11H C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 C124 111.3(16) . . ?
C117 C122 H12G 109.4 . . ?
C124 C122 H12G 109.4 . . ?
C117 C122 H12H 109.4 . . ?
C124 C122 H12H 109.4 . . ?
H12G C122 H12H 108.0 . . ?
C128 C123 C124 120(2) . . ?
C128 C123 O11 119.1(17) . . ?
C124 C123 O11 121(2) . . ?
C123 C124 C125 118(2) . . ?
C123 C124 C122 123(2) . . ?
C125 C124 C122 118.6(17) . . ?
C126 C125 C124 123.1(18) . . ?
C126 C125 H125 118.5 . . ?
C124 C125 H125 118.5 . . ?
C127 C126 C125 115(2) . . ?
C127 C126 C129 125(2) . . ?
C125 C126 C129 120(2) . . ?
C126 C127 C128 125(2) . . ?
C126 C127 H127 117.6 . . ?
C128 C127 H127 117.6 . . ?
C123 C128 C127 118.1(19) . . ?
C123 C128 C133 124(2) . . ?
C127 C128 C133 117.9(19) . . ?
C131 C129 C126 111(2) . . ?
C131 C129 C132 108(2) . . ?
C126 C129 C132 112(2) . . ?
C131 C129 C130 107(2) . . ?
C126 C129 C130 113(2) . . ?
C132 C129 C130 105(2) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C135 C133 C128 111.4(15) . . ?
C135 C133 H13J 109.4 . . ?
C128 C133 H13J 109.4 . . ?
C135 C133 H13K 109.4 . . ?
C128 C133 H13K 109.4 . . ?
H13J C133 H13K 108.0 . . ?
C135 C134 O12 121.2(16) . . ?
C135 C134 C139 120.1(19) . . ?
O12 C134 C139 118.7(18) . . ?
C134 C135 C136 116.2(17) . . ?
C134 C135 C133 122(2) . . ?
C136 C135 C133 121(2) . . ?
C137 C136 C135 123(2) . . ?
C137 C136 H136 118.3 . . ?
C135 C136 H136 118.3 . . ?
C136 C137 C138 119(2) . . ?
C136 C137 C140 120(2) . . ?
C138 C137 C140 120.1(19) . . ?
C139 C138 C137 119.3(18) . . ?
C139 C138 H138 120.4 . . ?
C137 C138 H138 120.4 . . ?
C138 C139 C134 121.5(19) . . ?
C138 C139 C144 120.8(16) . . ?
C134 C139 C144 117.6(17) . . ?
C137 C140 C141 118(2) . . ?
C137 C140 C142 115(2) . . ?
C141 C140 C142 107(2) . . ?
C137 C140 C143 107(2) . . ?
C141 C140 C143 109(2) . . ?
C142 C140 C143 99(2) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C102 C144 C139 110.4(15) . . ?
C102 C144 H14J 109.6 . . ?
C139 C144 H14J 109.6 . . ?
C102 C144 H14K 109.6 . . ?
C139 C144 H14K 109.6 . . ?
H14J C144 H14K 108.1 . . ?
C151 N1 Sc2 152(2) . . ?
N1 C151 C152 175(4) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C153 N2 Sc2 155.8(18) . . ?
N2 C153 C154 173(3) . . ?
C153 C154 H15D 109.5 . . ?
C153 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C155 N3 Sc2 168(3) . . ?
N3 C155 C156 172(4) . . ?
C155 C156 H15G 109.5 . . ?
C155 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C155 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C157 N4 Na1 141(2) . . ?
N4 C157 C158 175(3) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
N5 C601 C602 177(4) . . ?
C601 C602 H60D 109.5 . . ?
C601 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
C601 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
N6 C603 C604 177(2) . . ?
C603 C604 H60G 109.5 . . ?
C603 C604 H60H 109.5 . . ?
H60G C604 H60H 109.5 . . ?
C603 C604 H60I 109.5 . . ?
H60G C604 H60I 109.5 . . ?
H60H C604 H60I 109.5 . . ?
N7 C605 C606 178(4) . . ?
C605 C606 H60J 109.5 . . ?
C605 C606 H60K 109.5 . . ?
H60J C606 H60K 109.5 . . ?
C605 C606 H60L 109.5 . . ?
H60J C606 H60L 109.5 . . ?
H60K C606 H60L 109.5 . . ?
C1 O1 Sc1 174.6(13) . . ?
C34 O2 Sc2 139.0(11) . . ?
C34 O2 Sc1 117.2(10) . . ?
Sc2 O2 Sc1 101.8(5) . . ?
C23 O3 Sc1 131.3(10) . . ?
C23 O3 Sc3 123.7(11) . . ?
Sc1 O3 Sc3 102.3(5) . . ?
C12 O4 Sc1 124.0(11) . . ?
C12 O4 Na1 126.0(11) . . ?
Sc1 O4 Na1 100.8(5) . . ?
C51 O5 Sc2 139.9(10) . . ?
C51 O5 Sc3 117.1(9) . . ?
Sc2 O5 Sc3 101.7(6) . . ?
C62 O6 Sc3 175.0(12) . . ?
C73 O7 Sc3 119.3(11) . . ?
C73 O7 Na1 128.5(11) . . ?
Sc3 O7 Na1 99.8(5) . . ?
C84 O8 Sc3 133.4(10) . . ?
C84 O8 Sc4 121.8(10) . . ?
Sc3 O8 Sc4 101.5(5) . . ?
C101 O9 Sc2 138.1(10) . . ?
C101 O9 Sc4 119.2(11) . . ?
Sc2 O9 Sc4 100.9(5) . . ?
C112 O10 Sc4 175.5(14) . . ?
C123 O11 Sc4 120.6(10) . . ?
C123 O11 Na1 127.9(11) . . ?
Sc4 O11 Na1 98.7(5) . . ?
C134 O12 Sc4 135.6(10) . . ?
C134 O12 Sc1 120.4(10) . . ?
Sc4 O12 Sc1 101.7(6) . . ?
Sc4 O13 Sc1 111.8(6) . . ?
Sc4 O13 Sc3 110.0(5) . . ?
Sc1 O13 Sc3 109.4(5) . . ?
Sc4 O13 Sc2 108.7(5) . . ?
Sc1 O13 Sc2 109.3(5) . . ?
Sc3 O13 Sc2 107.6(6) . . ?
O1 Sc1 O13 144.6(5) . . ?
O1 Sc1 O3 129.8(5) . . ?
O13 Sc1 O3 74.8(5) . . ?
O1 Sc1 O4 88.0(5) . . ?
O13 Sc1 O4 123.0(5) . . ?
O3 Sc1 O4 84.7(4) . . ?
O1 Sc1 O2 82.5(5) . . ?
O13 Sc1 O2 72.4(5) . . ?
O3 Sc1 O2 87.9(5) . . ?
O4 Sc1 O2 160.0(5) . . ?
O1 Sc1 O12 100.1(5) . . ?
O13 Sc1 O12 70.7(5) . . ?
O3 Sc1 O12 127.8(5) . . ?
O4 Sc1 O12 82.7(5) . . ?
O2 Sc1 O12 116.2(4) . . ?
O1 Sc1 Sc3 162.2(5) . . ?
O13 Sc1 Sc3 35.6(3) . . ?
O3 Sc1 Sc3 39.8(3) . . ?
O4 Sc1 Sc3 103.1(3) . . ?
O2 Sc1 Sc3 82.6(3) . . ?
O12 Sc1 Sc3 95.2(3) . . ?
O1 Sc1 Sc4 132.1(4) . . ?
O13 Sc1 Sc4 33.8(4) . . ?
O3 Sc1 Sc4 97.9(3) . . ?
O4 Sc1 Sc4 102.0(3) . . ?
O2 Sc1 Sc4 97.4(3) . . ?
O12 Sc1 Sc4 37.4(3) . . ?
Sc3 Sc1 Sc4 59.81(11) . . ?
O1 Sc1 Sc2 111.4(4) . . ?
O13 Sc1 Sc2 36.2(3) . . ?
O3 Sc1 Sc2 88.0(3) . . ?
O4 Sc1 Sc2 159.2(3) . . ?
O2 Sc1 Sc2 38.1(3) . . ?
O12 Sc1 Sc2 86.4(3) . . ?
Sc3 Sc1 Sc2 60.22(11) . . ?
Sc4 Sc1 Sc2 59.77(11) . . ?
O1 Sc1 Na1 131.3(5) . . ?
O13 Sc1 Na1 78.1(4) . . ?
O3 Sc1 Na1 68.0(4) . . ?
O4 Sc1 Na1 45.0(4) . . ?
O2 Sc1 Na1 146.0(4) . . ?
O12 Sc1 Na1 67.5(4) . . ?
Sc3 Sc1 Na1 63.5(2) . . ?
Sc4 Sc1 Na1 64.3(2) . . ?
Sc2 Sc1 Na1 114.3(2) . . ?
O5 Sc2 O13 73.2(5) . . ?
O5 Sc2 O2 113.3(5) . . ?
O13 Sc2 O2 72.7(4) . . ?
O5 Sc2 O9 109.8(5) . . ?
O13 Sc2 O9 72.1(4) . . ?
O2 Sc2 O9 111.5(5) . . ?
O5 Sc2 N1 153.8(6) . . ?
O13 Sc2 N1 132.9(6) . . ?
O2 Sc2 N1 82.6(5) . . ?
O9 Sc2 N1 81.1(5) . . ?
O5 Sc2 N3 84.1(5) . . ?
O13 Sc2 N3 133.8(5) . . ?
O2 Sc2 N3 80.7(5) . . ?
O9 Sc2 N3 154.0(5) . . ?
N1 Sc2 N3 77.8(5) . . ?
O5 Sc2 N2 79.9(5) . . ?
O13 Sc2 N2 135.3(5) . . ?
O2 Sc2 N2 152.0(5) . . ?
O9 Sc2 N2 84.6(5) . . ?
N1 Sc2 N2 77.4(6) . . ?
N3 Sc2 N2 76.1(6) . . ?
O5 Sc2 Sc4 81.7(4) . . ?
O13 Sc2 Sc4 34.5(3) . . ?
O2 Sc2 Sc4 99.2(4) . . ?
O9 Sc2 Sc4 40.1(3) . . ?
N1 Sc2 Sc4 117.7(4) . . ?
N3 Sc2 Sc4 164.4(4) . . ?
N2 Sc2 Sc4 107.4(4) . . ?
O5 Sc2 Sc3 40.4(4) . . ?
O13 Sc2 Sc3 35.6(3) . . ?
O2 Sc2 Sc3 83.1(3) . . ?
O9 Sc2 Sc3 99.1(3) . . ?
N1 Sc2 Sc3 164.6(4) . . ?
N3 Sc2 Sc3 105.3(4) . . ?
N2 Sc2 Sc3 118.0(4) . . ?
Sc4 Sc2 Sc3 59.40(11) . . ?
O5 Sc2 Sc1 99.5(4) . . ?
O13 Sc2 Sc1 34.5(3) . . ?
O2 Sc2 Sc1 40.1(3) . . ?
O9 Sc2 Sc1 83.1(3) . . ?
N1 Sc2 Sc1 105.7(4) . . ?
N3 Sc2 Sc1 117.2(4) . . ?
N2 Sc2 Sc1 166.7(5) . . ?
Sc4 Sc2 Sc1 59.52(11) . . ?
Sc3 Sc2 Sc1 59.25(10) . . ?
O6 Sc3 O13 144.6(5) . . ?
O6 Sc3 O8 131.4(5) . . ?
O13 Sc3 O8 74.3(5) . . ?
O6 Sc3 O7 87.2(5) . . ?
O13 Sc3 O7 123.2(5) . . ?
O8 Sc3 O7 84.9(5) . . ?
O6 Sc3 O3 97.5(5) . . ?
O13 Sc3 O3 72.2(4) . . ?
O8 Sc3 O3 128.4(5) . . ?
O7 Sc3 O3 81.8(4) . . ?
O6 Sc3 O5 84.3(5) . . ?
O13 Sc3 O5 71.9(5) . . ?
O8 Sc3 O5 87.1(5) . . ?
O7 Sc3 O5 159.9(5) . . ?
O3 Sc3 O5 117.3(4) . . ?
O6 Sc3 Sc4 163.0(4) . . ?
O13 Sc3 Sc4 34.5(3) . . ?
O8 Sc3 Sc4 40.3(3) . . ?
O7 Sc3 Sc4 104.6(4) . . ?
O3 Sc3 Sc4 96.3(3) . . ?
O5 Sc3 Sc4 80.6(4) . . ?
O6 Sc3 Sc1 130.4(4) . . ?
O13 Sc3 Sc1 35.0(3) . . ?
O8 Sc3 Sc1 98.1(4) . . ?
O7 Sc3 Sc1 101.1(4) . . ?
O3 Sc3 Sc1 37.8(3) . . ?
O5 Sc3 Sc1 98.2(3) . . ?
Sc4 Sc3 Sc1 60.15(11) . . ?
O6 Sc3 Sc2 111.0(4) . . ?
O13 Sc3 Sc2 36.8(3) . . ?
O8 Sc3 Sc2 89.2(3) . . ?
O7 Sc3 Sc2 159.8(4) . . ?
O3 Sc3 Sc2 86.8(3) . . ?
O5 Sc3 Sc2 37.9(3) . . ?
Sc4 Sc3 Sc2 59.98(10) . . ?
Sc1 Sc3 Sc2 60.53(11) . . ?
O6 Sc3 Na1 130.6(4) . . ?
O13 Sc3 Na1 77.8(4) . . ?
O8 Sc3 Na1 67.8(4) . . ?
O7 Sc3 Na1 45.5(4) . . ?
O3 Sc3 Na1 67.4(4) . . ?
O5 Sc3 Na1 145.0(4) . . ?
Sc4 Sc3 Na1 64.4(2) . . ?
Sc1 Sc3 Na1 63.5(2) . . ?
Sc2 Sc3 Na1 114.5(2) . . ?
O10 Sc4 O13 148.5(6) . . ?
O10 Sc4 O12 127.3(6) . . ?
O13 Sc4 O12 74.6(5) . . ?
O10 Sc4 O9 83.8(5) . . ?
O13 Sc4 O9 73.3(5) . . ?
O12 Sc4 O9 89.1(5) . . ?
O10 Sc4 O8 100.4(5) . . ?
O13 Sc4 O8 73.2(5) . . ?
O12 Sc4 O8 128.0(5) . . ?
O9 Sc4 O8 118.6(5) . . ?
O10 Sc4 O11 85.3(5) . . ?
O13 Sc4 O11 122.7(5) . . ?
O12 Sc4 O11 83.3(5) . . ?
O9 Sc4 O11 159.0(5) . . ?
O8 Sc4 O11 81.0(5) . . ?
O10 Sc4 Sc3 133.9(5) . . ?
O13 Sc4 Sc3 35.6(3) . . ?
O12 Sc4 Sc3 98.8(4) . . ?
O9 Sc4 Sc3 99.3(4) . . ?
O8 Sc4 Sc3 38.1(3) . . ?
O11 Sc4 Sc3 101.1(3) . . ?
O10 Sc4 Sc1 162.7(4) . . ?
O13 Sc4 Sc1 34.3(4) . . ?
O12 Sc4 Sc1 40.9(4) . . ?
O9 Sc4 Sc1 83.4(3) . . ?
O8 Sc4 Sc1 95.9(3) . . ?
O11 Sc4 Sc1 102.9(3) . . ?
Sc3 Sc4 Sc1 60.04(11) . . ?
O10 Sc4 Sc2 114.0(4) . . ?
O13 Sc4 Sc2 36.8(3) . . ?
O12 Sc4 Sc2 89.9(4) . . ?
O9 Sc4 Sc2 39.1(3) . . ?
O8 Sc4 Sc2 88.0(3) . . ?
O11 Sc4 Sc2 159.4(3) . . ?
Sc3 Sc4 Sc2 60.62(11) . . ?
Sc1 Sc4 Sc2 60.71(11) . . ?
O10 Sc4 Na1 129.5(4) . . ?
O13 Sc4 Na1 77.1(4) . . ?
O12 Sc4 Na1 67.4(4) . . ?
O9 Sc4 Na1 146.3(4) . . ?
O8 Sc4 Na1 66.3(4) . . ?
O11 Sc4 Na1 45.6(4) . . ?
Sc3 Sc4 Na1 63.0(2) . . ?
Sc1 Sc4 Na1 62.9(2) . . ?
Sc2 Sc4 Na1 113.9(2) . . ?
O4 Na1 O7 103.8(6) . . ?
O4 Na1 O11 104.3(5) . . ?
O7 Na1 O11 104.8(6) . . ?
O4 Na1 N4 115.1(8) . . ?
O7 Na1 N4 134.7(8) . . ?
O11 Na1 N4 87.8(7) . . ?
O4 Na1 Sc1 34.2(3) . . ?
O7 Na1 Sc1 82.4(4) . . ?
O11 Na1 Sc1 84.5(4) . . ?
N4 Na1 Sc1 142.7(7) . . ?
O4 Na1 Sc3 83.6(4) . . ?
O7 Na1 Sc3 34.7(3) . . ?
O11 Na1 Sc3 82.9(4) . . ?
N4 Na1 Sc3 160.8(7) . . ?
Sc1 Na1 Sc3 53.1(2) . . ?
O4 Na1 Sc4 82.0(4) . . ?
O7 Na1 Sc4 83.7(4) . . ?
O11 Na1 Sc4 35.7(3) . . ?
N4 Na1 Sc4 122.6(7) . . ?
Sc1 Na1 Sc4 52.77(19) . . ?
Sc3 Na1 Sc4 52.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3(3) . . . . ?
O1 C1 C2 C3 -177.8(15) . . . . ?
C6 C1 C2 C44 -173.1(18) . . . . ?
O1 C1 C2 C44 7(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C44 C2 C3 C4 173.7(19) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 C7 176.7(19) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C7 C4 C5 C6 -176.4(18) . . . . ?
O1 C1 C6 C5 178.1(15) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
O1 C1 C6 C11 -3(3) . . . . ?
C2 C1 C6 C11 176.8(18) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C4 C5 C6 C11 -177.8(19) . . . . ?
C5 C4 C7 C10 175(2) . . . . ?
C3 C4 C7 C10 -1(3) . . . . ?
C5 C4 C7 C8 -66(3) . . . . ?
C3 C4 C7 C8 119(2) . . . . ?
C5 C4 C7 C9 53(3) . . . . ?
C3 C4 C7 C9 -122(2) . . . . ?
C1 C6 C11 C13 76(2) . . . . ?
C5 C6 C11 C13 -105(2) . . . . ?
O4 C12 C13 C14 178.5(17) . . . . ?
C17 C12 C13 C14 -7(3) . . . . ?
O4 C12 C13 C11 -1(3) . . . . ?
C17 C12 C13 C11 173.5(19) . . . . ?
C6 C11 C13 C14 74(2) . . . . ?
C6 C11 C13 C12 -106(2) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C11 C13 C14 C15 -178.6(19) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C13 C14 C15 C18 -176(2) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C18 C15 C16 C17 177(2) . . . . ?
C15 C16 C17 C22 174.9(19) . . . . ?
C15 C16 C17 C12 -4(3) . . . . ?
O4 C12 C17 C16 -177.1(16) . . . . ?
C13 C12 C17 C16 8(3) . . . . ?
O4 C12 C17 C22 4(3) . . . . ?
C13 C12 C17 C22 -171.0(19) . . . . ?
C14 C15 C18 C21 -178(2) . . . . ?
C16 C15 C18 C21 4(3) . . . . ?
C14 C15 C18 C19 -58(3) . . . . ?
C16 C15 C18 C19 125(2) . . . . ?
C14 C15 C18 C20 67(3) . . . . ?
C16 C15 C18 C20 -111(3) . . . . ?
C16 C17 C22 C24 -83(2) . . . . ?
C12 C17 C22 C24 96(2) . . . . ?
C28 C23 C24 C25 1(3) . . . . ?
O3 C23 C24 C25 175.3(16) . . . . ?
C28 C23 C24 C22 173.2(17) . . . . ?
O3 C23 C24 C22 -12(3) . . . . ?
C17 C22 C24 C25 89(2) . . . . ?
C17 C22 C24 C23 -83(2) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C22 C24 C25 C26 -177.2(18) . . . . ?
C24 C25 C26 C27 7(3) . . . . ?
C24 C25 C26 C29 -177(2) . . . . ?
C25 C26 C27 C28 -6(3) . . . . ?
C29 C26 C27 C28 178(2) . . . . ?
C26 C27 C28 C23 2(3) . . . . ?
C26 C27 C28 C33 176.1(19) . . . . ?
C24 C23 C28 C27 0(3) . . . . ?
O3 C23 C28 C27 -174.0(17) . . . . ?
C24 C23 C28 C33 -173.5(17) . . . . ?
O3 C23 C28 C33 12(3) . . . . ?
C25 C26 C29 C30 -126(2) . . . . ?
C27 C26 C29 C30 50(3) . . . . ?
C25 C26 C29 C31 116(3) . . . . ?
C27 C26 C29 C31 -67(3) . . . . ?
C25 C26 C29 C32 -2(3) . . . . ?
C27 C26 C29 C32 174(2) . . . . ?
C27 C28 C33 C35 -90(2) . . . . ?
C23 C28 C33 C35 84(2) . . . . ?
O2 C34 C35 C36 176.5(16) . . . . ?
C39 C34 C35 C36 -2(3) . . . . ?
O2 C34 C35 C33 -9(3) . . . . ?
C39 C34 C35 C33 172.4(16) . . . . ?
C28 C33 C35 C36 78(2) . . . . ?
C28 C33 C35 C34 -97(2) . . . . ?
C34 C35 C36 C37 1(3) . . . . ?
C33 C35 C36 C37 -173.7(18) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C35 C36 C37 C40 -178.0(19) . . . . ?
C36 C37 C38 C39 -3(3) . . . . ?
C40 C37 C38 C39 176.6(19) . . . . ?
C37 C38 C39 C34 2(3) . . . . ?
C37 C38 C39 C44 177.5(17) . . . . ?
O2 C34 C39 C38 -177.9(16) . . . . ?
C35 C34 C39 C38 1(3) . . . . ?
O2 C34 C39 C44 7(3) . . . . ?
C35 C34 C39 C44 -174.8(17) . . . . ?
C36 C37 C40 C42 62(3) . . . . ?
C38 C37 C40 C42 -117(2) . . . . ?
C36 C37 C40 C43 -177(2) . . . . ?
C38 C37 C40 C43 4(3) . . . . ?
C36 C37 C40 C41 -58(3) . . . . ?
C38 C37 C40 C41 122(2) . . . . ?
C1 C2 C44 C39 -73(2) . . . . ?
C3 C2 C44 C39 111(2) . . . . ?
C38 C39 C44 C2 -75(2) . . . . ?
C34 C39 C44 C2 101(2) . . . . ?
O5 C51 C52 C53 176.5(15) . . . . ?
C56 C51 C52 C53 -2(3) . . . . ?
O5 C51 C52 C94 -7(2) . . . . ?
C56 C51 C52 C94 174.6(16) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C94 C52 C53 C54 -175.6(16) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C52 C53 C54 C57 -179.9(16) . . . . ?
C53 C54 C55 C56 -6(3) . . . . ?
C57 C54 C55 C56 177.1(17) . . . . ?
C52 C51 C56 C55 -1(2) . . . . ?
O5 C51 C56 C55 -179.0(14) . . . . ?
C52 C51 C56 C61 -172.4(16) . . . . ?
O5 C51 C56 C61 9(3) . . . . ?
C54 C55 C56 C51 5(3) . . . . ?
C54 C55 C56 C61 177.3(18) . . . . ?
C55 C54 C57 C60 30(3) . . . . ?
C53 C54 C57 C60 -148(2) . . . . ?
C55 C54 C57 C59 -93(3) . . . . ?
C53 C54 C57 C59 89(2) . . . . ?
C55 C54 C57 C58 137(2) . . . . ?
C53 C54 C57 C58 -40(2) . . . . ?
C51 C56 C61 C63 98(2) . . . . ?
C55 C56 C61 C63 -74(2) . . . . ?
O6 C62 C63 C64 -171(2) . . . . ?
C67 C62 C63 C64 1(3) . . . . ?
O6 C62 C63 C61 16(3) . . . . ?
C67 C62 C63 C61 -172.4(17) . . . . ?
C56 C61 C63 C64 106(3) . . . . ?
C56 C61 C63 C62 -80(2) . . . . ?
C62 C63 C64 C65 6(4) . . . . ?
C61 C63 C64 C65 179(2) . . . . ?
C63 C64 C65 C66 -16(4) . . . . ?
C63 C64 C65 C68 173(2) . . . . ?
C64 C65 C66 C67 19(4) . . . . ?
C68 C65 C66 C67 -171(2) . . . . ?
C65 C66 C67 C62 -11(4) . . . . ?
C65 C66 C67 C72 171(2) . . . . ?
O6 C62 C67 C66 173(2) . . . . ?
C63 C62 C67 C66 2(3) . . . . ?
O6 C62 C67 C72 -8(3) . . . . ?
C63 C62 C67 C72 -179.8(17) . . . . ?
C64 C65 C68 C70 -22(3) . . . . ?
C66 C65 C68 C70 166(3) . . . . ?
C64 C65 C68 C71 103(3) . . . . ?
C66 C65 C68 C71 -68(3) . . . . ?
C64 C65 C68 C69 -137(3) . . . . ?
C66 C65 C68 C69 51(3) . . . . ?
C66 C67 C72 C74 -100(3) . . . . ?
C62 C67 C72 C74 82(2) . . . . ?
C78 C73 C74 C75 3(3) . . . . ?
O7 C73 C74 C75 177.0(16) . . . . ?
C78 C73 C74 C72 176.6(17) . . . . ?
O7 C73 C74 C72 -10(3) . . . . ?
C67 C72 C74 C73 -104(2) . . . . ?
C67 C72 C74 C75 70(2) . . . . ?
C73 C74 C75 C76 -3(3) . . . . ?
C72 C74 C75 C76 -176.4(17) . . . . ?
C74 C75 C76 C77 2(3) . . . . ?
C74 C75 C76 C79 -178.8(18) . . . . ?
C75 C76 C77 C78 -3(3) . . . . ?
C79 C76 C77 C78 178.5(18) . . . . ?
C76 C77 C78 C73 3(3) . . . . ?
C76 C77 C78 C83 176.6(17) . . . . ?
C74 C73 C78 C77 -4(3) . . . . ?
O7 C73 C78 C77 -177.4(16) . . . . ?
C74 C73 C78 C83 -176.8(17) . . . . ?
O7 C73 C78 C83 9(3) . . . . ?
C75 C76 C79 C82 -171.4(19) . . . . ?
C77 C76 C79 C82 7(3) . . . . ?
C75 C76 C79 C80 -50(3) . . . . ?
C77 C76 C79 C80 129(2) . . . . ?
C75 C76 C79 C81 68(3) . . . . ?
C77 C76 C79 C81 -114(2) . . . . ?
C77 C78 C83 C85 -80(2) . . . . ?
C73 C78 C83 C85 93(2) . . . . ?
O8 C84 C85 C86 174.1(16) . . . . ?
C89 C84 C85 C86 -1(3) . . . . ?
O8 C84 C85 C83 -11(3) . . . . ?
C89 C84 C85 C83 173.7(19) . . . . ?
C78 C83 C85 C84 -84(2) . . . . ?
C78 C83 C85 C86 91(2) . . . . ?
C84 C85 C86 C87 2(3) . . . . ?
C83 C85 C86 C87 -173(2) . . . . ?
C85 C86 C87 C88 -2(3) . . . . ?
C85 C86 C87 C90 -176(2) . . . . ?
C86 C87 C88 C89 2(3) . . . . ?
C90 C87 C88 C89 175(2) . . . . ?
C87 C88 C89 C84 -1(3) . . . . ?
C87 C88 C89 C94 171.6(19) . . . . ?
C85 C84 C89 C88 1(3) . . . . ?
O8 C84 C89 C88 -174.4(17) . . . . ?
C85 C84 C89 C94 -172.1(18) . . . . ?
O8 C84 C89 C94 13(3) . . . . ?
C86 C87 C90 C93 100(3) . . . . ?
C88 C87 C90 C93 -74(3) . . . . ?
C86 C87 C90 C92 -22(3) . . . . ?
C88 C87 C90 C92 164(2) . . . . ?
C86 C87 C90 C91 -141(2) . . . . ?
C88 C87 C90 C91 46(3) . . . . ?
C88 C89 C94 C52 -87(2) . . . . ?
C84 C89 C94 C52 86(2) . . . . ?
C51 C52 C94 C89 -103(2) . . . . ?
C53 C52 C94 C89 74(2) . . . . ?
O9 C101 C102 C103 178.2(17) . . . . ?
C106 C101 C102 C103 -7(3) . . . . ?
O9 C101 C102 C144 -2(3) . . . . ?
C106 C101 C102 C144 173.0(16) . . . . ?
C101 C102 C103 C104 4(3) . . . . ?
C144 C102 C103 C104 -176.5(17) . . . . ?
C102 C103 C104 C105 2(3) . . . . ?
C102 C103 C104 C107 -179.3(19) . . . . ?
C103 C104 C105 C106 -4(3) . . . . ?
C107 C104 C105 C106 177.3(18) . . . . ?
O9 C101 C106 C105 179.6(16) . . . . ?
C102 C101 C106 C105 5(3) . . . . ?
O9 C101 C106 C111 3(3) . . . . ?
C102 C101 C106 C111 -171.3(17) . . . . ?
C104 C105 C106 C101 0(3) . . . . ?
C104 C105 C106 C111 176.9(17) . . . . ?
C105 C104 C107 C108 16(3) . . . . ?
C103 C104 C107 C108 -163.3(19) . . . . ?
C105 C104 C107 C110 -108(2) . . . . ?
C103 C104 C107 C110 73(2) . . . . ?
C105 C104 C107 C109 130(2) . . . . ?
C103 C104 C107 C109 -49(3) . . . . ?
C101 C106 C111 C113 102(2) . . . . ?
C105 C106 C111 C113 -75(2) . . . . ?
O10 C112 C113 C114 -172.4(18) . . . . ?
C117 C112 C113 C114 3(3) . . . . ?
O10 C112 C113 C111 3(3) . . . . ?
C117 C112 C113 C111 179.0(18) . . . . ?
C106 C111 C113 C112 -69(2) . . . . ?
C106 C111 C113 C114 106(2) . . . . ?
C112 C113 C114 C115 -4(3) . . . . ?
C111 C113 C114 C115 -179.6(19) . . . . ?
C113 C114 C115 C116 3(3) . . . . ?
C113 C114 C115 C118 175(2) . . . . ?
C114 C115 C116 C117 -1(3) . . . . ?
C118 C115 C116 C117 -174(2) . . . . ?
C115 C116 C117 C112 0(3) . . . . ?
C115 C116 C117 C122 -174(2) . . . . ?
O10 C112 C117 C116 174.3(18) . . . . ?
C113 C112 C117 C116 -2(3) . . . . ?
O10 C112 C117 C122 -11(3) . . . . ?
C113 C112 C117 C122 173.1(19) . . . . ?
C114 C115 C118 C121 -106(2) . . . . ?
C116 C115 C118 C121 66(2) . . . . ?
C114 C115 C118 C120 134(2) . . . . ?
C116 C115 C118 C120 -54(3) . . . . ?
C114 C115 C118 C119 15(3) . . . . ?
C116 C115 C118 C119 -173(2) . . . . ?
C116 C117 C122 C124 -107(2) . . . . ?
C112 C117 C122 C124 79(2) . . . . ?
C128 C123 C124 C125 -3(3) . . . . ?
O11 C123 C124 C125 178.9(15) . . . . ?
C128 C123 C124 C122 177.4(16) . . . . ?
O11 C123 C124 C122 -1(3) . . . . ?
C117 C122 C124 C123 -107(2) . . . . ?
C117 C122 C124 C125 73(2) . . . . ?
C123 C124 C125 C126 -1(3) . . . . ?
C122 C124 C125 C126 178.5(17) . . . . ?
C124 C125 C126 C127 4(3) . . . . ?
C124 C125 C126 C129 -176.2(18) . . . . ?
C125 C126 C127 C128 -2(3) . . . . ?
C129 C126 C127 C128 177.5(18) . . . . ?
C124 C123 C128 C127 4(3) . . . . ?
O11 C123 C128 C127 -177.6(15) . . . . ?
C124 C123 C128 C133 -171.6(15) . . . . ?
O11 C123 C128 C133 7(3) . . . . ?
C126 C127 C128 C123 -1(3) . . . . ?
C126 C127 C128 C133 174.5(17) . . . . ?
C127 C126 C129 C131 -106(3) . . . . ?
C125 C126 C129 C131 74(3) . . . . ?
C127 C126 C129 C132 15(3) . . . . ?
C125 C126 C129 C132 -165.1(19) . . . . ?
C127 C126 C129 C130 133(2) . . . . ?
C125 C126 C129 C130 -47(3) . . . . ?
C123 C128 C133 C135 95(2) . . . . ?
C127 C128 C133 C135 -81(2) . . . . ?
O12 C134 C135 C136 176.2(15) . . . . ?
C139 C134 C135 C136 0(3) . . . . ?
O12 C134 C135 C133 -10(3) . . . . ?
C139 C134 C135 C133 173.5(16) . . . . ?
C128 C133 C135 C134 -82(2) . . . . ?
C128 C133 C135 C136 92(2) . . . . ?
C134 C135 C136 C137 -3(3) . . . . ?
C133 C135 C136 C137 -176.7(19) . . . . ?
C135 C136 C137 C138 5(3) . . . . ?
C135 C136 C137 C140 -174(2) . . . . ?
C136 C137 C138 C139 -4(3) . . . . ?
C140 C137 C138 C139 174.8(19) . . . . ?
C137 C138 C139 C134 1(3) . . . . ?
C137 C138 C139 C144 176.6(17) . . . . ?
C135 C134 C139 C138 1(3) . . . . ?
O12 C134 C139 C138 -175.5(16) . . . . ?
C135 C134 C139 C144 -174.5(16) . . . . ?
O12 C134 C139 C144 9(2) . . . . ?
C136 C137 C140 C141 -168(2) . . . . ?
C138 C137 C140 C141 13(3) . . . . ?
C136 C137 C140 C142 -40(3) . . . . ?
C138 C137 C140 C142 141(2) . . . . ?
C136 C137 C140 C143 69(3) . . . . ?
C138 C137 C140 C143 -110(2) . . . . ?
C103 C102 C144 C139 74(2) . . . . ?
C101 C102 C144 C139 -107(2) . . . . ?
C138 C139 C144 C102 -88(2) . . . . ?
C134 C139 C144 C102 88.1(18) . . . . ?
C35 C34 O2 Sc2 -69(2) . . . . ?
C39 C34 O2 Sc2 110(2) . . . . ?
C35 C34 O2 Sc1 91.8(17) . . . . ?
C39 C34 O2 Sc1 -89.6(17) . . . . ?
C28 C23 O3 Sc1 -92(2) . . . . ?
C24 C23 O3 Sc1 93.6(18) . . . . ?
C28 C23 O3 Sc3 66.3(19) . . . . ?
C24 C23 O3 Sc3 -108.3(17) . . . . ?
C13 C12 O4 Sc1 80(2) . . . . ?
C17 C12 O4 Sc1 -95.2(17) . . . . ?
C13 C12 O4 Na1 -140.0(16) . . . . ?
C17 C12 O4 Na1 45(2) . . . . ?
C52 C51 O5 Sc2 -72(2) . . . . ?
C56 C51 O5 Sc2 106.1(19) . . . . ?
C52 C51 O5 Sc3 91.3(16) . . . . ?
C56 C51 O5 Sc3 -90.2(17) . . . . ?
C74 C73 O7 Sc3 88.7(18) . . . . ?
C78 C73 O7 Sc3 -97.3(17) . . . . ?
C74 C73 O7 Na1 -137.2(15) . . . . ?
C78 C73 O7 Na1 37(2) . . . . ?
C85 C84 O8 Sc3 92(2) . . . . ?
C89 C84 O8 Sc3 -93.0(19) . . . . ?
C85 C84 O8 Sc4 -112.7(16) . . . . ?
C89 C84 O8 Sc4 63(2) . . . . ?
C106 C101 O9 Sc2 111.6(18) . . . . ?
C102 C101 O9 Sc2 -74(2) . . . . ?
C106 C101 O9 Sc4 -87.2(19) . . . . ?
C102 C101 O9 Sc4 87.3(17) . . . . ?
C128 C123 O11 Sc4 -95.7(18) . . . . ?
C124 C123 O11 Sc4 82.8(18) . . . . ?
C128 C123 O11 Na1 37(2) . . . . ?
C124 C123 O11 Na1 -144.2(14) . . . . ?
C135 C134 O12 Sc4 93.0(19) . . . . ?
C139 C134 O12 Sc4 -90.4(19) . . . . ?
C135 C134 O12 Sc1 -108.0(17) . . . . ?
C139 C134 O12 Sc1 68.7(17) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2050785'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_vrf_PLAT201_7                   
;
RESPONSE: There is disorder in the tButyl groups. This small-scale
disorder was modelled using isotropic displacement parameters.     
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C136 H170 N2 O16 Sc4, 12(C2 H3 N)
;

_chemical_formula_sum            'C160 H206 N14 O16 Sc4'
_chemical_formula_weight         2761.22

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2475(3)
_cell_length_b                   17.6138(2)
_cell_length_c                   18.6288(4)
_cell_angle_alpha                113.082(2)
_cell_angle_beta                 100.137(2)
_cell_angle_gamma                108.059(2)
_cell_volume                     3844.96(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36226
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      70.134

_exptl_crystal_description       plate
_exptl_crystal_colour            turquoise
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67247
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            66684
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13991
_reflns_number_gt                12947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;

Small scale disorder treated conservatively using standard procedures 
involving isotropic displacement parameters for split atoms. 

There is some disorder in the unbound acetonitrile identified in the 
difference Fourier maps. This was modelled successfully in the case
 of some molecules. The largest difference peak lies close to 
one of the acetonitrile molecules. We were unable to obtain a stable
disorder model that fitted this peak. As this is unbound solvent, it 
does not add significantly to the description of the molecular
structure of the compound of interest. We have not pursued 
modelling this minor disorder further. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+7.2598P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13991
_refine_ls_number_parameters     851
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2263
_refine_ls_wR_factor_gt          0.2233
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65895(17) 0.40237(14) 0.54594(13) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.56657(17) 0.48891(15) 0.67602(13) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.69702(19) 0.71637(15) 0.75094(14) 0.0296(5) Uani 1 1 d D . . . .
O4 O 0.71332(18) 0.80684(15) 0.65266(14) 0.0302(5) Uani 1 1 d . . . . .
O5 O 0.58077(16) 0.65703(13) 0.49715(12) 0.0230(4) Uani 1 1 d . . . . .
O6 O 0.67731(17) 0.43543(15) 0.37026(14) 0.0298(5) Uani 1 1 d . . . . .
H6 H 0.691260 0.422664 0.326151 0.045 Uiso 1 1 calc R U . . .
O7 O 0.48752(16) 0.55787(13) 0.56559(12) 0.0204(4) Uani 1 1 d D . . . .
O8 O 0.69018(16) 0.59072(14) 0.60187(13) 0.0240(4) Uani 1 1 d D . . . .
Sc1 Sc 0.56416(4) 0.46397(3) 0.56275(3) 0.02006(16) Uani 1 1 d D . . . .
Sc2 Sc 0.62661(4) 0.68187(4) 0.62132(3) 0.02374(16) Uani 1 1 d D . . . .
C1 C 0.7384(2) 0.3908(2) 0.58265(19) 0.0245(6) Uani 1 1 d . . . . .
C2 C 0.8239(3) 0.3961(2) 0.5534(2) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.9041(3) 0.3787(3) 0.5875(2) 0.0371(8) Uani 1 1 d . . . . .
H3 H 0.961533 0.383817 0.567535 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9037(3) 0.3537(3) 0.6504(2) 0.0407(8) Uani 1 1 d . . . . .
C5 C 0.8196(3) 0.3505(3) 0.6792(2) 0.0390(8) Uani 1 1 d . . . . .
H5 H 0.817632 0.334957 0.722429 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7374(2) 0.3692(2) 0.6475(2) 0.0284(7) Uani 1 1 d . . . . .
C7 C 0.9919(3) 0.3290(3) 0.6821(3) 0.0494(10) Uani 1 1 d . . . . .
C8 C 0.9989(4) 0.2534(4) 0.6101(3) 0.0570(12) Uani 1 1 d . . . . .
H8A H 1.011784 0.272850 0.568751 0.086 Uiso 1 1 calc R U . . .
H8B H 1.056692 0.239917 0.630453 0.086 Uiso 1 1 calc R U . . .
H8C H 0.932823 0.198813 0.584559 0.086 Uiso 1 1 calc R U . . .
C9 C 0.9719(4) 0.2968(4) 0.7453(3) 0.0598(12) Uani 1 1 d . . . . .
H9A H 0.967102 0.344674 0.792357 0.090 Uiso 1 1 calc R U . . .
H9B H 0.905913 0.241976 0.719170 0.090 Uiso 1 1 calc R U . . .
H9C H 1.029782 0.283080 0.765064 0.090 Uiso 1 1 calc R U . . .
C10 C 1.0966(3) 0.4141(4) 0.7234(3) 0.0642(13) Uani 1 1 d . . . . .
H10A H 1.092159 0.462817 0.769862 0.096 Uiso 1 1 calc R U . . .
H10B H 1.153404 0.399654 0.743969 0.096 Uiso 1 1 calc R U . . .
H10C H 1.111045 0.434019 0.682659 0.096 Uiso 1 1 calc R U . . .
C11 C 0.6458(2) 0.3592(2) 0.67986(19) 0.0262(6) Uani 1 1 d . . . . .
H11A H 0.582255 0.342977 0.635283 0.031 Uiso 1 1 calc R U . . .
H11B H 0.632535 0.308205 0.692795 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6164(2) 0.5020(2) 0.74964(19) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.6624(3) 0.4437(2) 0.7568(2) 0.0306(7) Uani 1 1 d . . . . .
C14 C 0.7242(3) 0.4652(3) 0.8350(2) 0.0383(8) Uani 1 1 d . . . . .
H14 H 0.756647 0.426573 0.838804 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7406(3) 0.5408(3) 0.9077(2) 0.0399(8) Uani 1 1 d . . . . .
C16 C 0.6894(3) 0.5943(3) 0.8992(2) 0.0391(8) Uani 1 1 d . . . . .
H16 H 0.698452 0.646046 0.947654 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6255(3) 0.5754(2) 0.8227(2) 0.0335(7) Uani 1 1 d . . . . .
C18 C 0.8100(4) 0.5659(3) 0.9936(2) 0.0486(10) Uani 1 1 d . . . . .
C19 C 0.8440(7) 0.4914(5) 0.9913(3) 0.098(2) Uani 1 1 d . . . . .
H19A H 0.781787 0.435031 0.971480 0.147 Uiso 1 1 calc R U . . .
H19B H 0.884453 0.481610 0.953726 0.147 Uiso 1 1 calc R U . . .
H19C H 0.887672 0.509676 1.047192 0.147 Uiso 1 1 calc R U . . .
C20 C 0.7500(5) 0.5813(4) 1.0554(3) 0.0703(14) Uani 1 1 d . . . . .
H20A H 0.727148 0.629079 1.058126 0.105 Uiso 1 1 calc R U . . .
H20B H 0.688572 0.524779 1.036884 0.105 Uiso 1 1 calc R U . . .
H20C H 0.796247 0.599729 1.110494 0.105 Uiso 1 1 calc R U . . .
C21 C 0.9074(5) 0.6536(5) 1.0245(4) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.885817 0.701802 1.026050 0.140 Uiso 1 1 calc R U . . .
H21B H 0.950953 0.671697 1.080356 0.140 Uiso 1 1 calc R U . . .
H21C H 0.947733 0.643630 0.986889 0.140 Uiso 1 1 calc R U . . .
C22 C 0.5644(3) 0.6313(2) 0.8178(2) 0.0323(7) Uani 1 1 d . . . . .
H22A H 0.529807 0.611560 0.758622 0.039 Uiso 1 1 calc R U . . .
H22B H 0.508469 0.618105 0.841744 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6932(3) 0.7729(2) 0.82619(19) 0.0295(7) Uani 1 1 d . . . . .
C24 C 0.6294(3) 0.7327(2) 0.8618(2) 0.0309(7) Uani 1 1 d . . . . .
C25 C 0.6250(3) 0.7885(2) 0.9378(2) 0.0354(8) Uani 1 1 d . . . . .
H25 H 0.582420 0.761683 0.962764 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6818(3) 0.8828(3) 0.9779(2) 0.0420(9) Uani 1 1 d . . . . .
C27 C 0.7418(3) 0.9199(2) 0.9388(2) 0.0380(8) Uani 1 1 d . . . . .
H27 H 0.779261 0.984011 0.964762 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7495(3) 0.8672(2) 0.8633(2) 0.0327(7) Uani 1 1 d . . . . .
C29 C 0.6765(4) 0.9435(3) 1.0617(2) 0.0577(12) Uani 1 1 d D . . . .
C30A C 0.6289(10) 0.8871(8) 1.1033(8) 0.0832(14) Uiso 0.472(6) 1 d D U P A 1
H30A H 0.666648 0.849714 1.106089 0.125 Uiso 0.472(6) 1 calc R U P A 1
H30B H 0.635481 0.928294 1.159571 0.125 Uiso 0.472(6) 1 calc R U P A 1
H30C H 0.554576 0.847616 1.070576 0.125 Uiso 0.472(6) 1 calc R U P A 1
C31A C 0.6237(10) 1.0015(9) 1.0553(9) 0.0832(14) Uiso 0.472(6) 1 d D U P A 1
H31A H 0.622283 1.038800 1.110011 0.125 Uiso 0.472(6) 1 calc R U P A 1
H31B H 0.662005 1.041170 1.035410 0.125 Uiso 0.472(6) 1 calc R U P A 1
H31C H 0.551674 0.963329 1.016267 0.125 Uiso 0.472(6) 1 calc R U P A 1
C32A C 0.7921(7) 0.9986(9) 1.1228(8) 0.0832(14) Uiso 0.472(6) 1 d D U P A 1
H32A H 0.823079 0.956628 1.124518 0.125 Uiso 0.472(6) 1 calc R U P A 1
H32B H 0.832731 1.038189 1.103843 0.125 Uiso 0.472(6) 1 calc R U P A 1
H32C H 0.792975 1.035790 1.178423 0.125 Uiso 0.472(6) 1 calc R U P A 1
C30B C 0.7142(10) 0.9253(8) 1.1285(7) 0.0832(14) Uiso 0.528(6) 1 d D U P A 2
H30D H 0.708430 0.966381 1.179586 0.125 Uiso 0.528(6) 1 calc R U P A 2
H30E H 0.671689 0.862225 1.113568 0.125 Uiso 0.528(6) 1 calc R U P A 2
H30F H 0.787739 0.935157 1.137217 0.125 Uiso 0.528(6) 1 calc R U P A 2
C31B C 0.7228(9) 1.0456(6) 1.0843(8) 0.0832(14) Uiso 0.528(6) 1 d D U P A 2
H31D H 0.693715 1.052069 1.036392 0.125 Uiso 0.528(6) 1 calc R U P A 2
H31E H 0.704426 1.079960 1.131179 0.125 Uiso 0.528(6) 1 calc R U P A 2
H31F H 0.799347 1.069174 1.099664 0.125 Uiso 0.528(6) 1 calc R U P A 2
C32B C 0.5570(7) 0.9254(8) 1.0457(8) 0.0832(14) Uiso 0.528(6) 1 d D U P A 2
H32D H 0.532092 0.937665 1.000683 0.125 Uiso 0.528(6) 1 calc R U P A 2
H32E H 0.515471 0.861839 1.030039 0.125 Uiso 0.528(6) 1 calc R U P A 2
H32F H 0.549415 0.965369 1.096304 0.125 Uiso 0.528(6) 1 calc R U P A 2
C33 C 0.8160(3) 0.9145(2) 0.8250(2) 0.0348(8) Uani 1 1 d . . . . .
H33A H 0.878104 0.968529 0.869816 0.042 Uiso 1 1 calc R U . . .
H33B H 0.841504 0.872732 0.789423 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7027(3) 0.8842(2) 0.6882(2) 0.0305(7) Uani 1 1 d . . . . .
C35 C 0.7563(3) 0.9439(2) 0.7736(2) 0.0332(7) Uani 1 1 d . . . . .
C36 C 0.7477(3) 1.0262(2) 0.8077(2) 0.0377(8) Uani 1 1 d . . . . .
H36 H 0.784881 1.067349 0.865071 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6879(3) 1.0509(2) 0.7625(2) 0.0382(8) Uani 1 1 d . . . . .
C38 C 0.6296(3) 0.9872(2) 0.6786(2) 0.0361(8) Uani 1 1 d . . . . .
H38 H 0.585454 1.001545 0.646443 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6350(3) 0.9039(2) 0.6416(2) 0.0313(7) Uani 1 1 d . . . . .
C40 C 0.6800(4) 1.1430(3) 0.8034(3) 0.0472(10) Uani 1 1 d . . . . .
C41 C 0.6047(6) 1.1338(4) 0.8500(5) 0.089(2) Uani 1 1 d . . . . .
H41A H 0.536089 1.084818 0.811443 0.133 Uiso 1 1 calc R U . . .
H41B H 0.631577 1.119646 0.893036 0.133 Uiso 1 1 calc R U . . .
H41C H 0.597455 1.191049 0.875834 0.133 Uiso 1 1 calc R U . . .
C42 C 0.7881(5) 1.2187(3) 0.8611(4) 0.0768(16) Uani 1 1 d . . . . .
H42A H 0.835481 1.223127 0.829206 0.115 Uiso 1 1 calc R U . . .
H42B H 0.782107 1.276493 0.887071 0.115 Uiso 1 1 calc R U . . .
H42C H 0.816229 1.205090 0.904273 0.115 Uiso 1 1 calc R U . . .
C43 C 0.6389(6) 1.1685(4) 0.7384(4) 0.0833(19) Uani 1 1 d . . . . .
H43A H 0.687496 1.174675 0.707597 0.125 Uiso 1 1 calc R U . . .
H43B H 0.569534 1.120953 0.699783 0.125 Uiso 1 1 calc R U . . .
H43C H 0.633524 1.226365 0.766162 0.125 Uiso 1 1 calc R U . . .
C44 C 0.5639(3) 0.8317(2) 0.5536(2) 0.0300(7) Uani 1 1 d . . . . .
H44A H 0.519520 0.856183 0.531073 0.036 Uiso 1 1 calc R U . . .
H44B H 0.516600 0.778638 0.555920 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6258(2) 0.7149(2) 0.46790(19) 0.0239(6) Uani 1 1 d . . . . .
C46 C 0.6201(2) 0.7990(2) 0.49366(19) 0.0258(6) Uani 1 1 d . . . . .
C47 C 0.6641(3) 0.8541(2) 0.4607(2) 0.0314(7) Uani 1 1 d . . . . .
H47 H 0.659847 0.911058 0.478436 0.038 Uiso 1 1 calc R U . . .
C48 C 0.7137(3) 0.8301(2) 0.4033(2) 0.0347(8) Uani 1 1 d . . . . .
C49 C 0.7202(3) 0.7473(2) 0.3807(2) 0.0330(7) Uani 1 1 d . . . . .
H49 H 0.755299 0.729337 0.342538 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6779(2) 0.6896(2) 0.4115(2) 0.0274(6) Uani 1 1 d . . . . .
C51 C 0.7588(3) 0.8938(3) 0.3687(3) 0.0471(10) Uani 1 1 d . . . . .
C52 C 0.8452(5) 0.9820(4) 0.4393(4) 0.0816(19) Uani 1 1 d . . . . .
H52A H 0.900734 0.969288 0.464680 0.122 Uiso 1 1 calc R U . . .
H52B H 0.874356 1.023287 0.417912 0.122 Uiso 1 1 calc R U . . .
H52C H 0.816206 1.010287 0.481093 0.122 Uiso 1 1 calc R U . . .
C53 C 0.6705(4) 0.9113(4) 0.3276(3) 0.0569(12) Uani 1 1 d . . . . .
H53A H 0.615652 0.853536 0.282188 0.085 Uiso 1 1 calc R U . . .
H53B H 0.640619 0.939199 0.368752 0.085 Uiso 1 1 calc R U . . .
H53C H 0.698770 0.952199 0.305572 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8028(5) 0.8516(4) 0.3008(4) 0.0727(16) Uani 1 1 d . . . . .
H54A H 0.746882 0.794715 0.255196 0.109 Uiso 1 1 calc R U . . .
H54B H 0.829479 0.894064 0.279835 0.109 Uiso 1 1 calc R U . . .
H54C H 0.859989 0.839316 0.324219 0.109 Uiso 1 1 calc R U . . .
C55 C 0.6876(3) 0.6004(2) 0.3835(2) 0.0276(6) Uani 1 1 d . . . . .
H55A H 0.706301 0.586439 0.332499 0.033 Uiso 1 1 calc R U . . .
H55B H 0.618047 0.552037 0.368669 0.033 Uiso 1 1 calc R U . . .
C56 C 0.7612(2) 0.5119(2) 0.43520(18) 0.0236(6) Uani 1 1 d . . . . .
C57 C 0.7676(2) 0.5970(2) 0.44628(19) 0.0254(6) Uani 1 1 d . . . . .
C58 C 0.8478(3) 0.6741(2) 0.5139(2) 0.0288(7) Uani 1 1 d . . . . .
H58 H 0.853222 0.732133 0.521564 0.035 Uiso 1 1 calc R U . . .
C59 C 0.9209(3) 0.6695(2) 0.5711(2) 0.0307(7) Uani 1 1 d . . . . .
C60 C 0.9105(2) 0.5836(2) 0.5587(2) 0.0280(7) Uani 1 1 d . . . . .
H60 H 0.958807 0.578880 0.597139 0.034 Uiso 1 1 calc R U . . .
C61 C 0.8308(2) 0.5038(2) 0.49114(19) 0.0251(6) Uani 1 1 d . . . . .
C62 C 1.0074(3) 0.7572(2) 0.6458(2) 0.0387(8) Uani 1 1 d D . . . .
C63A C 1.0830(4) 0.7346(3) 0.6995(3) 0.0407(6) Uiso 0.772(4) 1 d D U P B 1
H63A H 1.115419 0.700778 0.664829 0.061 Uiso 0.772(4) 1 calc R U P B 1
H63B H 1.137814 0.791283 0.746217 0.061 Uiso 0.772(4) 1 calc R U P B 1
H63C H 1.042333 0.697706 0.720696 0.061 Uiso 0.772(4) 1 calc R U P B 1
C64A C 1.0775(4) 0.8117(3) 0.6145(3) 0.0407(6) Uiso 0.772(4) 1 d D U P B 1
H64A H 1.105785 0.774058 0.578770 0.061 Uiso 0.772(4) 1 calc R U P B 1
H64B H 1.036387 0.830770 0.582738 0.061 Uiso 0.772(4) 1 calc R U P B 1
H64C H 1.135446 0.865548 0.661796 0.061 Uiso 0.772(4) 1 calc R U P B 1
C65A C 0.9601(4) 0.8084(3) 0.7010(3) 0.0407(6) Uiso 0.772(4) 1 d D U P B 1
H65A H 0.916084 0.769306 0.718780 0.061 Uiso 0.772(4) 1 calc R U P B 1
H65B H 1.016009 0.862145 0.749789 0.061 Uiso 0.772(4) 1 calc R U P B 1
H65C H 0.916950 0.827367 0.670730 0.061 Uiso 0.772(4) 1 calc R U P B 1
C63B C 1.1161(8) 0.7795(11) 0.6454(10) 0.0407(6) Uiso 0.228(4) 1 d D U P B 2
H63D H 1.117708 0.773092 0.590979 0.061 Uiso 0.228(4) 1 calc R U P B 2
H63E H 1.161503 0.842246 0.688347 0.061 Uiso 0.228(4) 1 calc R U P B 2
H63F H 1.141290 0.738068 0.656561 0.061 Uiso 0.228(4) 1 calc R U P B 2
C64B C 0.9842(13) 0.8407(9) 0.6442(10) 0.0407(6) Uiso 0.228(4) 1 d D U P B 2
H64D H 0.912798 0.831209 0.644396 0.061 Uiso 0.228(4) 1 calc R U P B 2
H64E H 1.034662 0.897628 0.693245 0.061 Uiso 0.228(4) 1 calc R U P B 2
H64F H 0.991224 0.843940 0.593958 0.061 Uiso 0.228(4) 1 calc R U P B 2
C65B C 0.9871(13) 0.7629(11) 0.7251(8) 0.0407(6) Uiso 0.228(4) 1 d D U P B 2
H65D H 0.912208 0.746438 0.716711 0.061 Uiso 0.228(4) 1 calc R U P B 2
H65E H 1.007896 0.720856 0.738900 0.061 Uiso 0.228(4) 1 calc R U P B 2
H65F H 1.028109 0.825034 0.770685 0.061 Uiso 0.228(4) 1 calc R U P B 2
C66 C 0.8225(3) 0.4112(2) 0.4787(2) 0.0294(7) Uani 1 1 d . . . . .
H66A H 0.756582 0.364312 0.432704 0.035 Uiso 1 1 calc R U . . .
H66B H 0.881416 0.401679 0.461206 0.035 Uiso 1 1 calc R U . . .
N1 N 0.5156(2) 0.73511(19) 0.67769(18) 0.0318(6) Uani 1 1 d . . . . .
C71 C 0.4996(4) 0.7909(3) 0.7267(3) 0.0578(11) Uani 1 1 d . . . . .
C72 C 0.4948(5) 0.8665(4) 0.7910(3) 0.0725(15) Uani 1 1 d . . . . .
H72A H 0.482361 0.852277 0.835255 0.109 Uiso 1 1 calc R U . . .
H72B H 0.437375 0.878960 0.768124 0.109 Uiso 1 1 calc R U . . .
H72C H 0.561353 0.920100 0.813588 0.109 Uiso 1 1 calc R U . . .
N2 N 0.8418(3) 0.6538(3) 0.7823(3) 0.0626(10) Uiso 1 1 d D . . . .
C73 C 0.8990(4) 0.6180(3) 0.7897(3) 0.0532(10) Uiso 1 1 d . . . . .
C74 C 0.9683(5) 0.5770(4) 0.7973(4) 0.0701(14) Uiso 1 1 d . . . . .
H74A H 0.966294 0.537583 0.742039 0.105 Uiso 1 1 calc R U . . .
H74B H 0.946910 0.540793 0.825030 0.105 Uiso 1 1 calc R U . . .
H74C H 1.039756 0.624290 0.830160 0.105 Uiso 1 1 calc R U . . .
N3 N 1.1100(5) 0.8007(4) 0.9515(4) 0.0967(17) Uani 1 1 d . . . . .
C75 C 1.0423(5) 0.8224(4) 0.9617(4) 0.0751(16) Uani 1 1 d . . . . .
C76 C 0.9585(5) 0.8491(4) 0.9753(4) 0.088(2) Uani 1 1 d . . . . .
H76A H 0.962156 0.867605 1.033020 0.132 Uiso 1 1 calc R U . . .
H76B H 0.890870 0.797747 0.938057 0.132 Uiso 1 1 calc R U . . .
H76C H 0.965480 0.900114 0.964073 0.132 Uiso 1 1 calc R U . . .
N4 N 1.0252(5) 1.0950(6) 0.8199(4) 0.123(3) Uani 1 1 d . . . . .
C77 C 0.9715(5) 1.0675(5) 0.7541(4) 0.0835(18) Uani 1 1 d . . . . .
C78 C 0.9043(4) 1.0319(5) 0.6707(4) 0.0773(16) Uani 1 1 d . . . . .
H78A H 0.896502 0.969958 0.636836 0.116 Uiso 1 1 calc R U . . .
H78B H 0.935338 1.070448 0.647313 0.116 Uiso 1 1 calc R U . . .
H78C H 0.835255 1.030929 0.671045 0.116 Uiso 1 1 calc R U . . .
N5A N 0.6984(7) 0.3767(6) 0.2168(6) 0.0786(13) Uiso 0.570(7) 1 d . U P C 1
C79A C 0.7033(10) 0.3431(9) 0.1516(8) 0.0849(14) Uiso 0.570(7) 1 d . U P C 1
C80A C 0.7161(11) 0.3157(10) 0.0746(8) 0.0904(14) Uiso 0.570(7) 1 d . U P C 1
H80A H 0.647404 0.286119 0.031024 0.136 Uiso 0.570(7) 1 calc R U P C 1
H80B H 0.748668 0.272879 0.066205 0.136 Uiso 0.570(7) 1 calc R U P C 1
H80C H 0.761162 0.368889 0.072257 0.136 Uiso 0.570(7) 1 calc R U P C 1
N5B N 0.7138(10) 0.3197(8) 0.2355(8) 0.0786(13) Uiso 0.430(7) 1 d . U P C 2
C79B C 0.7050(13) 0.3082(12) 0.1702(11) 0.0849(14) Uiso 0.430(7) 1 d . U P C 2
C80B C 0.6915(14) 0.2743(13) 0.0803(11) 0.0904(14) Uiso 0.430(7) 1 d . U P C 2
H80D H 0.760101 0.284108 0.073254 0.136 Uiso 0.430(7) 1 calc R U P C 2
H80E H 0.660459 0.307281 0.059470 0.136 Uiso 0.430(7) 1 calc R U P C 2
H80F H 0.645197 0.209249 0.049308 0.136 Uiso 0.430(7) 1 calc R U P C 2
N6 N 0.5128(6) 0.3349(5) -0.0471(5) 0.123(2) Uani 1 1 d . . . . .
C81 C 0.4902(5) 0.3576(5) -0.0932(5) 0.0871(19) Uani 1 1 d . . . . .
C82 C 0.4628(5) 0.3866(5) -0.1550(4) 0.091(2) Uani 1 1 d . . . . .
H82A H 0.525237 0.435454 -0.148949 0.136 Uiso 1 1 calc R U . . .
H82B H 0.408311 0.408579 -0.146249 0.136 Uiso 1 1 calc R U . . .
H82C H 0.436489 0.334942 -0.210863 0.136 Uiso 1 1 calc R U . . .
N9A N 0.3582(8) 0.8761(7) 0.6625(7) 0.0731(12) Uiso 0.473(6) 1 d . U P D 1
C91A C 0.3125(13) 0.8557(11) 0.5102(9) 0.0789(13) Uiso 0.473(6) 1 d . U P D 1
H91A H 0.246703 0.862133 0.496373 0.118 Uiso 0.473(6) 1 calc R U P D 1
H91B H 0.304579 0.796249 0.469394 0.118 Uiso 0.473(6) 1 calc R U P D 1
H91C H 0.369186 0.903773 0.509313 0.118 Uiso 0.473(6) 1 calc R U P D 1
C92A C 0.3397(12) 0.8639(10) 0.5993(10) 0.0840(13) Uiso 0.473(6) 1 d . U P D 1
N9B N 0.4289(7) 0.9608(6) 0.4849(6) 0.0731(12) Uiso 0.527(6) 1 d . U P D 2
C91B C 0.3147(11) 0.8522(10) 0.5373(9) 0.0789(13) Uiso 0.527(6) 1 d . U P D 2
H91D H 0.334091 0.801022 0.526056 0.118 Uiso 0.527(6) 1 calc R U P D 2
H91E H 0.238619 0.829181 0.511814 0.118 Uiso 0.527(6) 1 calc R U P D 2
H91F H 0.335466 0.890036 0.597331 0.118 Uiso 0.527(6) 1 calc R U P D 2
C92B C 0.3707(11) 0.9090(9) 0.5008(8) 0.0840(13) Uiso 0.527(6) 1 d . U P D 2
H3A H 0.725(3) 0.684(4) 0.757(5) 0.126 Uiso 1 1 d D U . . .
H7 H 0.444(5) 0.557(5) 0.591(4) 0.126 Uiso 1 1 d D U . . .
H8D H 0.748(3) 0.5930(16) 0.596(5) 0.126 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.330(4) . ?
O1 Sc1 1.972(2) . ?
O2 C12 1.321(4) . ?
O2 Sc1 1.971(2) . ?
O3 C23 1.387(4) . ?
O3 Sc2 2.197(2) . ?
O4 C34 1.331(4) . ?
O4 Sc2 1.940(2) . ?
O5 C45 1.378(4) . ?
O5 Sc2 2.113(2) . ?
O5 Sc1 2.156(2) 2_666 ?
O6 C56 1.386(4) . ?
O7 Sc2 2.142(2) . ?
O7 Sc1 2.211(2) 2_666 ?
O7 Sc1 2.237(2) . ?
O8 Sc2 2.022(2) . ?
O8 Sc1 2.126(2) . ?
Sc1 Sc2 3.3123(7) . ?
Sc1 Sc2 3.3509(8) 2_666 ?
Sc1 Sc1 3.5610(11) 2_666 ?
Sc2 N1 2.284(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.385(5) . ?
C2 C66 1.513(4) . ?
C3 C4 1.405(5) . ?
C4 C5 1.390(5) . ?
C4 C7 1.549(5) . ?
C5 C6 1.406(5) . ?
C6 C11 1.522(4) . ?
C7 C8 1.521(7) . ?
C7 C9 1.526(6) . ?
C7 C10 1.540(7) . ?
C11 C13 1.521(4) . ?
C12 C17 1.411(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.397(5) . ?
C15 C18 1.532(5) . ?
C16 C17 1.398(5) . ?
C17 C22 1.521(5) . ?
C18 C19 1.522(7) . ?
C18 C21 1.528(7) . ?
C18 C20 1.542(7) . ?
C22 C24 1.509(5) . ?
C23 C24 1.396(5) . ?
C23 C28 1.400(5) . ?
C24 C25 1.397(5) . ?
C25 C26 1.397(5) . ?
C26 C27 1.391(6) . ?
C26 C29 1.539(5) . ?
C27 C28 1.395(5) . ?
C28 C33 1.523(5) . ?
C29 C30B 1.456(8) . ?
C29 C31A 1.473(8) . ?
C29 C30A 1.556(8) . ?
C29 C31B 1.557(8) . ?
C29 C32A 1.559(9) . ?
C29 C32B 1.581(8) . ?
C33 C35 1.511(5) . ?
C34 C39 1.398(5) . ?
C34 C35 1.409(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.373(6) . ?
C37 C38 1.409(5) . ?
C37 C40 1.548(5) . ?
C38 C39 1.389(5) . ?
C39 C44 1.521(5) . ?
C40 C41 1.504(7) . ?
C40 C42 1.525(7) . ?
C40 C43 1.534(7) . ?
C44 C46 1.522(5) . ?
C45 C46 1.401(4) . ?
C45 C50 1.403(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.386(5) . ?
C48 C49 1.389(5) . ?
C48 C51 1.535(5) . ?
C49 C50 1.385(5) . ?
C50 C55 1.509(4) . ?
C51 C52 1.517(7) . ?
C51 C53 1.532(6) . ?
C51 C54 1.541(7) . ?
C55 C57 1.517(4) . ?
C56 C61 1.389(4) . ?
C56 C57 1.401(4) . ?
C57 C58 1.388(5) . ?
C58 C59 1.399(5) . ?
C59 C60 1.392(5) . ?
C59 C62 1.540(5) . ?
C60 C61 1.403(5) . ?
C61 C66 1.518(4) . ?
C62 C63B 1.478(9) . ?
C62 C65A 1.489(5) . ?
C62 C64A 1.520(5) . ?
C62 C65B 1.525(9) . ?
C62 C63A 1.587(5) . ?
C62 C64B 1.614(9) . ?
N1 C71 1.167(6) . ?
C71 C72 1.430(6) . ?
N2 C73 1.194(6) . ?
C73 C74 1.409(7) . ?
N3 C75 1.161(8) . ?
C75 C76 1.439(9) . ?
N4 C77 1.138(8) . ?
C77 C78 1.437(9) . ?
N5A C79A 1.150(14) . ?
C79A C80A 1.389(18) . ?
N5B C79B 1.130(19) . ?
C79B C80B 1.49(2) . ?
N6 C81 1.120(8) . ?
C81 C82 1.470(9) . ?
N9A C92A 1.077(16) . ?
C91A C92A 1.57(2) . ?
N9B C92B 1.199(15) . ?
N9B N9B 1.893(19) 2_676 ?
C91B C92B 1.524(19) . ?

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
C1 O1 Sc1 145.7(2) . . ?
C12 O2 Sc1 148.6(2) . . ?
C23 O3 Sc2 134.51(19) . . ?
C34 O4 Sc2 133.2(2) . . ?
C45 O5 Sc2 126.14(18) . . ?
C45 O5 Sc1 129.58(18) . 2_666 ?
Sc2 O5 Sc1 103.43(9) . 2_666 ?
Sc2 O7 Sc1 100.63(8) . 2_666 ?
Sc2 O7 Sc1 98.27(8) . . ?
Sc1 O7 Sc1 106.38(8) 2_666 . ?
Sc2 O8 Sc1 105.95(9) . . ?
O2 Sc1 O1 102.05(9) . . ?
O2 Sc1 O8 94.54(9) . . ?
O1 Sc1 O8 90.63(9) . . ?
O2 Sc1 O5 94.44(9) . 2_666 ?
O1 Sc1 O5 96.95(9) . 2_666 ?
O8 Sc1 O5 166.78(8) . 2_666 ?
O2 Sc1 O7 160.83(9) . 2_666 ?
O1 Sc1 O7 95.94(8) . 2_666 ?
O8 Sc1 O7 91.79(8) . 2_666 ?
O5 Sc1 O7 76.71(8) 2_666 2_666 ?
O2 Sc1 O7 90.52(8) . . ?
O1 Sc1 O7 161.88(9) . . ?
O8 Sc1 O7 75.25(8) . . ?
O5 Sc1 O7 94.99(8) 2_666 . ?
O7 Sc1 O7 73.62(8) 2_666 . ?
O2 Sc1 Sc2 88.62(7) . . ?
O1 Sc1 Sc2 126.51(7) . . ?
O8 Sc1 Sc2 35.95(6) . . ?
O5 Sc1 Sc2 134.76(6) 2_666 . ?
O7 Sc1 Sc2 85.93(5) 2_666 . ?
O7 Sc1 Sc2 39.80(5) . . ?
O2 Sc1 Sc2 130.79(7) . 2_666 ?
O1 Sc1 Sc2 96.58(7) . 2_666 ?
O8 Sc1 Sc2 130.60(6) . 2_666 ?
O5 Sc1 Sc2 37.84(6) 2_666 2_666 ?
O7 Sc1 Sc2 38.93(5) 2_666 2_666 ?
O7 Sc1 Sc2 84.60(5) . 2_666 ?
Sc2 Sc1 Sc2 115.392(18) . 2_666 ?
O2 Sc1 Sc1 126.32(7) . 2_666 ?
O1 Sc1 Sc1 131.39(7) . 2_666 ?
O8 Sc1 Sc1 81.92(6) . 2_666 ?
O5 Sc1 Sc1 84.94(6) 2_666 2_666 ?
O7 Sc1 Sc1 37.05(5) 2_666 2_666 ?
O7 Sc1 Sc1 36.57(5) . 2_666 ?
Sc2 Sc1 Sc1 58.221(17) . 2_666 ?
Sc2 Sc1 Sc1 57.171(17) 2_666 2_666 ?
O4 Sc2 O8 120.03(9) . . ?
O4 Sc2 O5 87.77(9) . . ?
O8 Sc2 O5 95.96(9) . . ?
O4 Sc2 O7 157.78(9) . . ?
O8 Sc2 O7 79.49(8) . . ?
O5 Sc2 O7 79.11(8) . . ?
O4 Sc2 O3 87.07(9) . . ?
O8 Sc2 O3 81.30(8) . . ?
O5 Sc2 O3 171.93(9) . . ?
O7 Sc2 O3 107.68(9) . . ?
O4 Sc2 N1 86.68(10) . . ?
O8 Sc2 N1 146.31(10) . . ?
O5 Sc2 N1 105.92(10) . . ?
O7 Sc2 N1 79.88(9) . . ?
O3 Sc2 N1 79.97(10) . . ?
O4 Sc2 Sc1 158.01(7) . . ?
O8 Sc2 Sc1 38.10(6) . . ?
O5 Sc2 Sc1 92.20(6) . . ?
O7 Sc2 Sc1 41.93(5) . . ?
O3 Sc2 Sc1 90.27(6) . . ?
N1 Sc2 Sc1 114.35(8) . . ?
O4 Sc2 Sc1 123.66(7) . 2_666 ?
O8 Sc2 Sc1 88.95(6) . 2_666 ?
O5 Sc2 Sc1 38.73(6) . 2_666 ?
O7 Sc2 Sc1 40.44(5) . 2_666 ?
O3 Sc2 Sc1 148.08(7) . 2_666 ?
N1 Sc2 Sc1 92.35(8) . 2_666 ?
Sc1 Sc2 Sc1 64.609(19) . 2_666 ?
O1 C1 C6 121.7(3) . . ?
O1 C1 C2 119.5(3) . . ?
C6 C1 C2 118.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C66 119.6(3) . . ?
C1 C2 C66 119.8(3) . . ?
C2 C3 C4 122.4(3) . . ?
C5 C4 C3 116.2(3) . . ?
C5 C4 C7 123.7(3) . . ?
C3 C4 C7 120.1(3) . . ?
C4 C5 C6 123.3(3) . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C11 121.4(3) . . ?
C5 C6 C11 119.5(3) . . ?
C8 C7 C9 108.3(4) . . ?
C8 C7 C10 109.4(4) . . ?
C9 C7 C10 109.1(4) . . ?
C8 C7 C4 110.1(3) . . ?
C9 C7 C4 111.6(3) . . ?
C10 C7 C4 108.4(4) . . ?
C13 C11 C6 114.5(3) . . ?
O2 C12 C17 120.4(3) . . ?
O2 C12 C13 120.8(3) . . ?
C17 C12 C13 118.9(3) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 C11 120.5(3) . . ?
C12 C13 C11 120.3(3) . . ?
C15 C14 C13 123.0(3) . . ?
C14 C15 C16 116.4(3) . . ?
C14 C15 C18 123.4(4) . . ?
C16 C15 C18 120.2(3) . . ?
C15 C16 C17 123.0(3) . . ?
C16 C17 C12 119.1(3) . . ?
C16 C17 C22 120.8(3) . . ?
C12 C17 C22 120.1(3) . . ?
C19 C18 C21 109.2(5) . . ?
C19 C18 C15 111.8(4) . . ?
C21 C18 C15 108.8(4) . . ?
C19 C18 C20 107.7(5) . . ?
C21 C18 C20 108.9(5) . . ?
C15 C18 C20 110.3(4) . . ?
C24 C22 C17 114.9(3) . . ?
O3 C23 C24 117.9(3) . . ?
O3 C23 C28 120.5(3) . . ?
C24 C23 C28 121.6(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C22 120.5(3) . . ?
C25 C24 C22 120.9(3) . . ?
C26 C25 C24 121.6(3) . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 C29 121.2(3) . . ?
C25 C26 C29 121.1(3) . . ?
C26 C27 C28 123.0(3) . . ?
C27 C28 C23 117.4(3) . . ?
C27 C28 C33 118.9(3) . . ?
C23 C28 C33 123.6(3) . . ?
C30B C29 C26 114.2(6) . . ?
C31A C29 C26 112.5(6) . . ?
C31A C29 C30A 112.7(7) . . ?
C26 C29 C30A 111.6(6) . . ?
C30B C29 C31B 114.5(7) . . ?
C26 C29 C31B 112.1(6) . . ?
C31A C29 C32A 113.1(7) . . ?
C26 C29 C32A 106.0(6) . . ?
C30A C29 C32A 100.2(7) . . ?
C30B C29 C32B 109.8(7) . . ?
C26 C29 C32B 105.8(6) . . ?
C31B C29 C32B 98.9(6) . . ?
C35 C33 C28 112.7(3) . . ?
O4 C34 C39 120.0(3) . . ?
O4 C34 C35 119.7(3) . . ?
C39 C34 C35 120.2(3) . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C33 122.8(3) . . ?
C34 C35 C33 119.1(3) . . ?
C37 C36 C35 123.2(3) . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C40 121.3(3) . . ?
C38 C37 C40 121.2(4) . . ?
C39 C38 C37 121.7(3) . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 C44 121.4(3) . . ?
C34 C39 C44 119.4(3) . . ?
C41 C40 C42 111.2(5) . . ?
C41 C40 C43 108.8(5) . . ?
C42 C40 C43 107.3(4) . . ?
C41 C40 C37 107.8(3) . . ?
C42 C40 C37 110.1(4) . . ?
C43 C40 C37 111.6(4) . . ?
C39 C44 C46 115.4(3) . . ?
O5 C45 C46 120.9(3) . . ?
O5 C45 C50 119.9(3) . . ?
C46 C45 C50 119.2(3) . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 C44 118.0(3) . . ?
C45 C46 C44 123.0(3) . . ?
C48 C47 C46 123.2(3) . . ?
C47 C48 C49 116.3(3) . . ?
C47 C48 C51 120.2(3) . . ?
C49 C48 C51 123.4(3) . . ?
C50 C49 C48 122.9(3) . . ?
C49 C50 C45 119.3(3) . . ?
C49 C50 C55 119.8(3) . . ?
C45 C50 C55 120.9(3) . . ?
C52 C51 C53 110.8(4) . . ?
C52 C51 C48 108.8(4) . . ?
C53 C51 C48 109.0(3) . . ?
C52 C51 C54 109.6(4) . . ?
C53 C51 C54 106.4(4) . . ?
C48 C51 C54 112.3(3) . . ?
C50 C55 C57 115.5(3) . . ?
O6 C56 C61 120.6(3) . . ?
O6 C56 C57 117.6(3) . . ?
C61 C56 C57 121.5(3) . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C55 123.2(3) . . ?
C56 C57 C55 118.6(3) . . ?
C57 C58 C59 122.3(3) . . ?
C60 C59 C58 117.6(3) . . ?
C60 C59 C62 122.1(3) . . ?
C58 C59 C62 120.3(3) . . ?
C59 C60 C61 122.0(3) . . ?
C56 C61 C60 118.3(3) . . ?
C56 C61 C66 121.0(3) . . ?
C60 C61 C66 120.7(3) . . ?
C65A C62 C64A 113.9(4) . . ?
C63B C62 C65B 118.2(8) . . ?
C63B C62 C59 116.8(7) . . ?
C65A C62 C59 110.4(3) . . ?
C64A C62 C59 109.1(3) . . ?
C65B C62 C59 108.8(7) . . ?
C65A C62 C63A 107.5(3) . . ?
C64A C62 C63A 104.9(3) . . ?
C59 C62 C63A 110.9(3) . . ?
C63B C62 C64B 104.1(8) . . ?
C65B C62 C64B 100.0(7) . . ?
C59 C62 C64B 106.9(7) . . ?
C2 C66 C61 116.0(3) . . ?
C71 N1 Sc2 151.7(3) . . ?
N1 C71 C72 172.3(5) . . ?
N2 C73 C74 178.3(5) . . ?
N3 C75 C76 179.2(7) . . ?
N4 C77 C78 179.2(9) . . ?
N5A C79A C80A 171.4(15) . . ?
N5B C79B C80B 168.4(19) . . ?
N6 C81 C82 178.2(9) . . ?
N9A C92A C91A 174.2(15) . . ?
C92B N9B N9B 143.7(12) . 2_676 ?
N9B C92B C91B 168.6(13) . . ?

_refine_diff_density_max         2.309
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2019ncsx0121
_database_code_depnum_ccdc_archive 'CCDC 2050783'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H204 O20 S8 Sc4, 2(C3 H6 O), 6[C2H6SO]'
_chemical_formula_sum            'C154 H216 O22 S8 Sc4'
_chemical_formula_weight         2855.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C152 H218 O22 S8 Sc4'
_chemical_oxdiff_usercomment     '[6]ScOTf'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.60531(16)
_cell_length_b                   16.72546(15)
_cell_length_c                   19.20582(12)
_cell_angle_alpha                84.7397(6)
_cell_angle_beta                 73.4252(7)
_cell_angle_gamma                63.7025(9)
_cell_volume                     4579.58(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    53192
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      70.1750
_cell_measurement_theta_min      2.3760
_cell_oxdiff_angle_alpha         84.7397(6)
_cell_oxdiff_angle_beta          73.4252(7)
_cell_oxdiff_angle_gamma         63.7025(9)
_cell_oxdiff_length_a            16.60531(16)
_cell_oxdiff_length_b            16.72546(15)
_cell_oxdiff_length_c            19.20582(12)
_cell_oxdiff_measurement_reflns_used 53192
_cell_oxdiff_volume              4579.58(6)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85195
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.402
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    0.50    --    5.00  30.00  30.00  356
  2  ω   -141.00  37.00   0.50    0.50    --  -52.10  48.00 -94.57  356
  3  ω   -141.00  37.00   0.50    0.50    --  -52.10  20.00-150.00  356
  4  ω   -179.00  -1.00   0.50    2.00    --  -90.00  56.00 -65.62  356
  5  ω   -179.00  -1.00   0.50    2.00    --  -90.00  51.00-125.85  356
  6  ω   -179.00  -1.00   0.50    2.00    --  -90.00  59.00  -5.71  356
  7  ω   -179.00 -91.00   0.50    2.00    --  -90.00  59.00 -68.87  176
  8  ω   -167.00 -20.00   0.50    2.00    --  -90.00  59.00 107.90  294
  9  ω   -167.00-138.00   0.50    2.00    --  -90.00  53.00 -18.06   58
 10  ω   -178.00  -1.00   0.50    2.00    --  -90.00  10.00 150.00  354
 11  ω   -178.00-119.00   0.50    2.00    --  -90.00  59.00-112.54  118
 12  ω   -102.00 -48.00   0.50    2.00    --  -90.00  59.00-112.54  108
 13  ω   -143.00  -1.00   0.50    2.00    --  -90.00  39.00   0.00  284
 14  ω   -179.00-149.00   0.50    2.00    --  -90.00  39.00   0.00   60
 15  ω   -179.00-110.00   0.50    2.00    --  -90.00  59.00  77.32  138
 16  ω    -62.00  -1.00   0.50    2.00    --  -90.00  59.00  77.32  122
 17  ω    -58.00 -22.00   0.50    2.00    --  -90.00  51.00-125.85   72
 18  ω   -129.00 -94.00   0.50    2.00    --  -90.00  10.00   0.00   70
 19  ω    -51.00 -25.00   0.50    2.00    --  -90.00  10.00   0.00   52
 20  ω    -60.00 -35.00   0.50    2.00    --  -90.00  59.00 167.88   50
 21  ω   -164.00 -90.00   0.50    2.00    --  -90.00  59.00 135.61  148
 22  ω   -172.00-146.00   0.50    2.00    --  -90.00  59.00-175.78   52
 23  ω    -51.00 -25.00   0.50    2.00    --  -90.00  59.00-175.78   52
 24  ω   -169.00 -77.00   0.50    2.00    --  -90.00  59.00 167.88  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628237000
_diffrn_orient_matrix_UB_12      0.0476543000
_diffrn_orient_matrix_UB_13      -0.0076074000
_diffrn_orient_matrix_UB_21      0.0308361000
_diffrn_orient_matrix_UB_22      -0.0160846000
_diffrn_orient_matrix_UB_23      -0.0831198000
_diffrn_orient_matrix_UB_31      -0.0817382000
_diffrn_orient_matrix_UB_32      0.0896857000
_diffrn_orient_matrix_UB_33      -0.0069866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15878
_reflns_number_total             16607
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         16607
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.032
_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)+(0.0645P)²+4.8767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          
'A molecule of unbound acteone was clearly identified in the difference map. A molecule of unbound DMSO was much more poorly resolved and no wholly satisfactory disorder model could be derived to model this. This DMSO and the other solvent free volume was modelled using a solvent mask. This lead to a significant improvement in the qulaity of fit (R1, wR2) and also the C-C bond precision.  Two badly-fitted reflections were omitted from the final cycles of refinement.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S2A \\sim S2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
S3A \\sim S3B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C73 \\sim C74: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(S2A) = Uanis(S2B)
Uanis(S3A) = Uanis(S3B)
3. Rigid body (RIGU) restrains
 S2A, S2B, O8, C73, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3A, S3B, O9, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S2B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(S2A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
 Sof(S3B)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(2)
 Sof(S3A)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C55(H55A,
 H55B), C66(H66A,H66B)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C73(H73D,H73E,H73F), C74(H74A,
 H74B,H74C), C74(H74D,H74E,H74F), C75(H75A,H75B,H75C), C75(H75D,H75E,H75F),
 C76(H76A,H76B,H76C), C76(H76D,H76E,H76F), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C25(H25), C27(H27), C36(H36), C38(H38),
 C47(H47), C49(H49), C58(H58), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.22006(3) 0.78548(3) 0.39383(2) 0.02718(10) Uani 1 1 d . . . . .
Sc2 Sc 0.44911(3) 0.55063(3) 0.08315(2) 0.02799(10) Uani 1 1 d . . . . .
S1 S 0.04541(4) 0.87776(4) 0.53744(3) 0.03457(13) Uani 1 1 d . . . . .
S2A S 0.26812(5) 0.61898(6) 0.50641(4) 0.0543(2) Uani 0.8893(16) 1 d . U P A 1
S2B S 0.3055(4) 0.5571(5) 0.4414(3) 0.0543(2) Uani 0.1107(16) 1 d . U P A 2
S3A S 0.33169(9) 0.85782(8) 0.47322(5) 0.0723(3) Uani 0.9151(18) 1 d . U P B 1
S3B S 0.3373(9) 0.7888(8) 0.5126(5) 0.0723(3) Uani 0.0849(18) 1 d . U P B 2
S4 S 0.28905(4) 0.77514(4) 0.13939(3) 0.03166(13) Uani 1 1 d . . . . .
O1 O 0.13752(10) 0.91355(10) 0.37790(8) 0.0310(3) Uani 1 1 d . . . . .
O2 O 0.17233(10) 0.73791(10) 0.33380(9) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.37311(11) 0.49601(10) 0.13875(9) 0.0366(4) Uani 1 1 d . . . . .
O4 O 0.54511(12) 0.42603(10) 0.02519(8) 0.0351(4) Uani 1 1 d . . . . .
O5 O 0.54285(11) 0.54951(11) 0.12271(9) 0.0372(4) Uani 1 1 d . . . . .
O6 O 0.33446(10) 0.78686(10) 0.32631(8) 0.0303(3) Uani 1 1 d . . . . .
O7 O 0.10529(11) 0.79348(10) 0.48885(9) 0.0383(4) Uani 1 1 d . . . . .
O8 O 0.29731(12) 0.65399(12) 0.43297(9) 0.0434(4) Uani 1 1 d . . . . .
O9 O 0.25303(14) 0.83233(14) 0.48269(10) 0.0519(5) Uani 1 1 d . . . . .
O10 O 0.35679(14) 0.68100(12) 0.11292(11) 0.0507(5) Uani 1 1 d . . . . .
C1 C 0.13388(14) 0.94532(13) 0.31179(12) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.19415(14) 0.98307(13) 0.27356(12) 0.0286(5) Uani 1 1 d . . . . .
C3 C 0.17964(15) 1.02726(14) 0.20992(12) 0.0308(5) Uani 1 1 d . . . . .
H3 H 0.218601 1.053437 0.186103 0.037 Uiso 1 1 calc R U . . .
C4 C 0.10947(15) 1.03406(14) 0.18033(13) 0.0315(5) Uani 1 1 d . . . . .
C5 C 0.05601(15) 0.98990(14) 0.21585(13) 0.0305(5) Uani 1 1 d . . . . .
H5 H 0.010638 0.990616 0.196136 0.037 Uiso 1 1 calc R U . . .
C6 C 0.06750(14) 0.94470(13) 0.27960(12) 0.0282(4) Uani 1 1 d . . . . .
C7 C 0.08854(16) 1.09169(15) 0.11494(13) 0.0354(5) Uani 1 1 d . . . . .
C8 C 0.1737(2) 1.1005(3) 0.0667(2) 0.0931(16) Uani 1 1 d . . . . .
H8A H 0.198865 1.122812 0.095262 0.140 Uiso 1 1 calc R U . . .
H8B H 0.220034 1.043069 0.045098 0.140 Uiso 1 1 calc R U . . .
H8C H 0.156327 1.141081 0.029082 0.140 Uiso 1 1 calc R U . . .
C9 C 0.0134(2) 1.18494(17) 0.14408(17) 0.0505(7) Uani 1 1 d . . . . .
H9A H -0.041220 1.180676 0.174853 0.076 Uiso 1 1 calc R U . . .
H9B H 0.036652 1.210889 0.171540 0.076 Uiso 1 1 calc R U . . .
H9C H -0.002273 1.221772 0.104120 0.076 Uiso 1 1 calc R U . . .
C10 C 0.0488(3) 1.0561(2) 0.06913(18) 0.0773(12) Uani 1 1 d . . . . .
H10A H -0.005199 1.050424 0.099548 0.116 Uiso 1 1 calc R U . . .
H10B H 0.031552 1.096739 0.031528 0.116 Uiso 1 1 calc R U . . .
H10C H 0.095259 0.998726 0.047543 0.116 Uiso 1 1 calc R U . . .
C11 C 0.01115(14) 0.89352(14) 0.31332(13) 0.0301(5) Uani 1 1 d . . . . .
H11A H -0.052881 0.928706 0.311508 0.036 Uiso 1 1 calc R U . . .
H11B H 0.010715 0.884833 0.364037 0.036 Uiso 1 1 calc R U . . .
C12 C 0.12887(14) 0.73055(14) 0.28837(12) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.04926(14) 0.80333(14) 0.27535(12) 0.0268(4) Uani 1 1 d . . . . .
C14 C 0.00774(14) 0.79094(14) 0.22656(12) 0.0293(5) Uani 1 1 d . . . . .
H14 H -0.044674 0.839007 0.218258 0.035 Uiso 1 1 calc R U . . .
C15 C 0.04101(15) 0.70963(15) 0.18933(12) 0.0296(5) Uani 1 1 d . . . . .
C16 C 0.11811(14) 0.63841(14) 0.20470(12) 0.0273(4) Uani 1 1 d . . . . .
H16 H 0.141168 0.583185 0.181379 0.033 Uiso 1 1 calc R U . . .
C17 C 0.16165(14) 0.64692(14) 0.25348(12) 0.0256(4) Uani 1 1 d . . . . .
C18 C -0.00757(16) 0.70089(16) 0.13560(14) 0.0354(5) Uani 1 1 d . . . . .
C19 C -0.0074(2) 0.7677(2) 0.07531(17) 0.0542(7) Uani 1 1 d . . . . .
H19A H 0.055777 0.756989 0.050772 0.081 Uiso 1 1 calc R U . . .
H19B H -0.036406 0.760634 0.041150 0.081 Uiso 1 1 calc R U . . .
H19C H -0.041494 0.827393 0.096292 0.081 Uiso 1 1 calc R U . . .
C20 C -0.10642(19) 0.7160(2) 0.17550(19) 0.0561(8) Uani 1 1 d . . . . .
H20A H -0.136583 0.710480 0.141605 0.084 Uiso 1 1 calc R U . . .
H20B H -0.104829 0.672409 0.211907 0.084 Uiso 1 1 calc R U . . .
H20C H -0.140466 0.774755 0.198276 0.084 Uiso 1 1 calc R U . . .
C21 C 0.04406(19) 0.60723(18) 0.09723(16) 0.0462(6) Uani 1 1 d . . . . .
H21A H 0.106998 0.596248 0.071551 0.069 Uiso 1 1 calc R U . . .
H21B H 0.044901 0.562873 0.132843 0.069 Uiso 1 1 calc R U . . .
H21C H 0.012331 0.604447 0.063500 0.069 Uiso 1 1 calc R U . . .
C22 C 0.24244(15) 0.57001(14) 0.27381(13) 0.0293(5) Uani 1 1 d . . . . .
H22A H 0.296833 0.581913 0.256894 0.035 Uiso 1 1 calc R U . . .
H22B H 0.227601 0.569151 0.326441 0.035 Uiso 1 1 calc R U . . .
C23 C 0.33670(15) 0.44446(14) 0.17859(13) 0.0313(5) Uani 1 1 d . . . . .
C24 C 0.26895(15) 0.47800(14) 0.24515(13) 0.0300(5) Uani 1 1 d . . . . .
C25 C 0.22965(18) 0.42419(16) 0.28505(14) 0.0380(5) Uani 1 1 d . . . . .
H25 H 0.183867 0.447329 0.328667 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2557(2) 0.33730(17) 0.26271(16) 0.0441(6) Uani 1 1 d . . . . .
C27 C 0.32638(18) 0.30481(15) 0.19733(15) 0.0401(6) Uani 1 1 d . . . . .
H27 H 0.346978 0.246216 0.181795 0.048 Uiso 1 1 calc R U . . .
C28 C 0.36709(16) 0.35608(15) 0.15468(14) 0.0336(5) Uani 1 1 d . . . . .
C29 C 0.2123(3) 0.2777(2) 0.30829(19) 0.0641(9) Uani 1 1 d . . . . .
C30 C 0.1232(4) 0.3328(3) 0.3691(3) 0.123(2) Uani 1 1 d . . . . .
H30A H 0.138585 0.361877 0.400611 0.184 Uiso 1 1 calc R U . . .
H30B H 0.077234 0.376823 0.347575 0.184 Uiso 1 1 calc R U . . .
H30C H 0.098679 0.293746 0.396616 0.184 Uiso 1 1 calc R U . . .
C31 C 0.1820(3) 0.2344(2) 0.2614(2) 0.0651(9) Uani 1 1 d . . . . .
H31A H 0.135873 0.279827 0.240921 0.098 Uiso 1 1 calc R U . . .
H31B H 0.235085 0.198585 0.223049 0.098 Uiso 1 1 calc R U . . .
H31C H 0.155947 0.197358 0.290624 0.098 Uiso 1 1 calc R U . . .
C32 C 0.2850(4) 0.2044(3) 0.3398(3) 0.1082(19) Uani 1 1 d . . . . .
H32A H 0.305154 0.230509 0.369792 0.162 Uiso 1 1 calc R U . . .
H32B H 0.258333 0.167485 0.368548 0.162 Uiso 1 1 calc R U . . .
H32C H 0.337470 0.168712 0.300973 0.162 Uiso 1 1 calc R U . . .
C33 C 0.44435(16) 0.31917(15) 0.08445(14) 0.0361(5) Uani 1 1 d . . . . .
H33A H 0.446035 0.264707 0.068993 0.043 Uiso 1 1 calc R U . . .
H33B H 0.430541 0.361993 0.046867 0.043 Uiso 1 1 calc R U . . .
C34 C 0.58391(15) 0.35501(13) 0.06599(11) 0.0282(4) Uani 1 1 d . . . . .
C35 C 0.53947(16) 0.29951(14) 0.09285(12) 0.0303(5) Uani 1 1 d . . . . .
C36 C 0.58352(16) 0.22491(14) 0.13083(13) 0.0310(5) Uani 1 1 d . . . . .
H36 H 0.555013 0.187204 0.147437 0.037 Uiso 1 1 calc R U . . .
C37 C 0.66773(16) 0.20452(14) 0.14490(12) 0.0305(5) Uani 1 1 d . . . . .
C38 C 0.70722(15) 0.26343(14) 0.12041(12) 0.0296(5) Uani 1 1 d . . . . .
H38 H 0.763037 0.252071 0.130051 0.035 Uiso 1 1 calc R U . . .
C39 C 0.66681(15) 0.33877(14) 0.08204(11) 0.0285(4) Uani 1 1 d . . . . .
C40 C 0.71768(19) 0.11808(16) 0.18229(15) 0.0420(6) Uani 1 1 d . . . . .
C41 C 0.7725(2) 0.1308(2) 0.22774(19) 0.0572(8) Uani 1 1 d . . . . .
H41A H 0.731193 0.178088 0.263656 0.086 Uiso 1 1 calc R U . . .
H41B H 0.800954 0.076507 0.251457 0.086 Uiso 1 1 calc R U . . .
H41C H 0.820178 0.145812 0.196906 0.086 Uiso 1 1 calc R U . . .
C42 C 0.6472(3) 0.0898(2) 0.2368(2) 0.0746(11) Uani 1 1 d . . . . .
H42A H 0.607917 0.135922 0.274036 0.112 Uiso 1 1 calc R U . . .
H42B H 0.609437 0.080572 0.211673 0.112 Uiso 1 1 calc R U . . .
H42C H 0.680490 0.035460 0.258393 0.112 Uiso 1 1 calc R U . . .
C43 C 0.7782(4) 0.0447(2) 0.1246(2) 0.111(2) Uani 1 1 d . . . . .
H43A H 0.740560 0.039112 0.097302 0.167 Uiso 1 1 calc R U . . .
H43B H 0.825908 0.058724 0.092586 0.167 Uiso 1 1 calc R U . . .
H43C H 0.806683 -0.010581 0.147137 0.167 Uiso 1 1 calc R U . . .
C44 C 0.71308(16) 0.40141(15) 0.06064(13) 0.0334(5) Uani 1 1 d . . . . .
H44A H 0.779462 0.366672 0.038974 0.040 Uiso 1 1 calc R U . . .
H44B H 0.687348 0.441009 0.024372 0.040 Uiso 1 1 calc R U . . .
C45 C 0.61092(15) 0.52932(14) 0.15399(13) 0.0300(5) Uani 1 1 d . . . . .
C46 C 0.69895(15) 0.45675(14) 0.12526(12) 0.0300(5) Uani 1 1 d . . . . .
C47 C 0.76940(15) 0.43755(14) 0.15816(13) 0.0323(5) Uani 1 1 d . . . . .
H47 H 0.827051 0.389613 0.139446 0.039 Uiso 1 1 calc R U . . .
C48 C 0.75773(16) 0.48694(14) 0.21819(13) 0.0319(5) Uani 1 1 d . . . . .
C49 C 0.66907(15) 0.55695(14) 0.24596(13) 0.0301(5) Uani 1 1 d . . . . .
H49 H 0.658898 0.590544 0.286282 0.036 Uiso 1 1 calc R U . . .
C50 C 0.59572(15) 0.57821(14) 0.21568(12) 0.0287(4) Uani 1 1 d . . . . .
C51 C 0.83763(17) 0.46180(17) 0.25279(15) 0.0421(6) Uani 1 1 d . . . . .
C52 C 0.8547(2) 0.3736(2) 0.29099(17) 0.0564(8) Uani 1 1 d . . . . .
H52A H 0.904879 0.357778 0.312740 0.085 Uiso 1 1 calc R U . . .
H52B H 0.799024 0.380249 0.328026 0.085 Uiso 1 1 calc R U . . .
H52C H 0.870909 0.327569 0.256153 0.085 Uiso 1 1 calc R U . . .
C53 C 0.92816(19) 0.4496(2) 0.19412(18) 0.0550(7) Uani 1 1 d . . . . .
H53A H 0.977667 0.433826 0.216606 0.082 Uiso 1 1 calc R U . . .
H53B H 0.944639 0.402977 0.159700 0.082 Uiso 1 1 calc R U . . .
H53C H 0.918565 0.504319 0.169498 0.082 Uiso 1 1 calc R U . . .
C54 C 0.8167(2) 0.5332(2) 0.30851(18) 0.0535(7) Uani 1 1 d . . . . .
H54A H 0.868451 0.514869 0.328848 0.080 Uiso 1 1 calc R U . . .
H54B H 0.806976 0.588687 0.285028 0.080 Uiso 1 1 calc R U . . .
H54C H 0.761468 0.540951 0.346572 0.080 Uiso 1 1 calc R U . . .
C55 C 0.49889(14) 0.64853(14) 0.25206(12) 0.0281(4) Uani 1 1 d . . . . .
H55A H 0.489109 0.644129 0.304252 0.034 Uiso 1 1 calc R U . . .
H55B H 0.453918 0.634173 0.239768 0.034 Uiso 1 1 calc R U . . .
C56 C 0.39056(14) 0.81135(14) 0.27448(11) 0.0257(4) Uani 1 1 d . . . . .
C57 C 0.47713(14) 0.74486(13) 0.23362(11) 0.0243(4) Uani 1 1 d . . . . .
C58 C 0.53637(14) 0.77003(14) 0.17993(12) 0.0266(4) Uani 1 1 d . . . . .
H58 H 0.592732 0.725861 0.153460 0.032 Uiso 1 1 calc R U . . .
C59 C 0.51470(14) 0.85950(14) 0.16391(12) 0.0272(4) Uani 1 1 d . . . . .
C60 C 0.42976(15) 0.92341(14) 0.20507(12) 0.0282(4) Uani 1 1 d . . . . .
H60 H 0.413801 0.983332 0.195871 0.034 Uiso 1 1 calc R U . . .
C61 C 0.36766(14) 0.90135(14) 0.25949(12) 0.0268(4) Uani 1 1 d . . . . .
C62 C 0.58303(15) 0.88325(15) 0.10325(13) 0.0319(5) Uani 1 1 d . . . . .
C63 C 0.59677(19) 0.84026(18) 0.03095(14) 0.0421(6) Uani 1 1 d . . . . .
H63A H 0.537781 0.862415 0.020062 0.063 Uiso 1 1 calc R U . . .
H63B H 0.639429 0.854840 -0.007171 0.063 Uiso 1 1 calc R U . . .
H63C H 0.621702 0.776643 0.034719 0.063 Uiso 1 1 calc R U . . .
C64 C 0.67688(16) 0.84805(18) 0.12063(16) 0.0440(6) Uani 1 1 d . . . . .
H64A H 0.668228 0.874970 0.165875 0.066 Uiso 1 1 calc R U . . .
H64B H 0.701825 0.784425 0.124420 0.066 Uiso 1 1 calc R U . . .
H64C H 0.719552 0.862622 0.082529 0.066 Uiso 1 1 calc R U . . .
C65 C 0.54688(17) 0.98434(16) 0.09430(15) 0.0404(6) Uani 1 1 d . . . . .
H65A H 0.487839 1.007650 0.083335 0.061 Uiso 1 1 calc R U . . .
H65B H 0.539261 1.012506 0.138619 0.061 Uiso 1 1 calc R U . . .
H65C H 0.590922 0.996114 0.055356 0.061 Uiso 1 1 calc R U . . .
C66 C 0.27469(15) 0.97404(14) 0.30082(13) 0.0313(5) Uani 1 1 d . . . . .
H66A H 0.262482 0.960803 0.351950 0.038 Uiso 1 1 calc R U . . .
H66B H 0.278631 1.030524 0.296354 0.038 Uiso 1 1 calc R U . . .
C71 C -0.07106(18) 0.90408(17) 0.53826(15) 0.0446(6) Uani 1 1 d . . . . .
H71A H -0.113490 0.957118 0.568143 0.067 Uiso 1 1 calc R U . . .
H71B H -0.077100 0.913857 0.489586 0.067 Uiso 1 1 calc R U . . .
H71C H -0.085457 0.855460 0.557495 0.067 Uiso 1 1 calc R U . . .
C72 C 0.0428(2) 0.83783(18) 0.62663(15) 0.0523(7) Uani 1 1 d . . . . .
H72A H 0.006061 0.887108 0.661453 0.078 Uiso 1 1 calc R U . . .
H72B H 0.015735 0.796453 0.635182 0.078 Uiso 1 1 calc R U . . .
H72C H 0.105336 0.808366 0.631439 0.078 Uiso 1 1 calc R U . . .
C73 C 0.2204(5) 0.5509(5) 0.4896(3) 0.129(2) Uani 1 1 d . . . . .
H73A H 0.199856 0.525683 0.534123 0.194 Uiso 0.8893(16) 1 calc R U P A 1
H73B H 0.168286 0.585813 0.470393 0.194 Uiso 0.8893(16) 1 calc R U P A 1
H73C H 0.266930 0.503874 0.455026 0.194 Uiso 0.8893(16) 1 calc R U P A 1
H73D H 0.230870 0.489658 0.492056 0.194 Uiso 0.1107(16) 1 calc R U P A 2
H73E H 0.207488 0.574198 0.537479 0.194 Uiso 0.1107(16) 1 calc R U P A 2
H73F H 0.168254 0.585031 0.470237 0.194 Uiso 0.1107(16) 1 calc R U P A 2
C74 C 0.3737(2) 0.5403(3) 0.5221(2) 0.0771(11) Uani 1 1 d . . . . .
H74A H 0.361140 0.514571 0.568358 0.116 Uiso 0.8893(16) 1 calc R U P A 1
H74B H 0.405380 0.494150 0.484429 0.116 Uiso 0.8893(16) 1 calc R U P A 1
H74C H 0.412480 0.569147 0.522120 0.116 Uiso 0.8893(16) 1 calc R U P A 1
H74D H 0.432546 0.542374 0.500766 0.116 Uiso 0.1107(16) 1 calc R U P A 2
H74E H 0.335631 0.587194 0.558894 0.116 Uiso 0.1107(16) 1 calc R U P A 2
H74F H 0.384279 0.483627 0.543580 0.116 Uiso 0.1107(16) 1 calc R U P A 2
C75 C 0.3253(5) 0.8850(4) 0.5622(3) 0.131(2) Uani 1 1 d . . . . .
H75A H 0.374021 0.902078 0.560213 0.197 Uiso 0.9151(18) 1 calc R U P B 1
H75B H 0.265691 0.933679 0.582931 0.197 Uiso 0.9151(18) 1 calc R U P B 1
H75C H 0.332788 0.834047 0.591743 0.197 Uiso 0.9151(18) 1 calc R U P B 1
H75D H 0.375585 0.866193 0.584350 0.197 Uiso 0.0849(18) 1 calc R U P B 2
H75E H 0.327349 0.930901 0.528826 0.197 Uiso 0.0849(18) 1 calc R U P B 2
H75F H 0.266792 0.907884 0.599182 0.197 Uiso 0.0849(18) 1 calc R U P B 2
C76 C 0.4355(3) 0.7560(4) 0.4593(2) 0.1035(17) Uani 1 1 d . . . . .
H76A H 0.488153 0.768678 0.452960 0.155 Uiso 0.9151(18) 1 calc R U P B 1
H76B H 0.431032 0.719985 0.500815 0.155 Uiso 0.9151(18) 1 calc R U P B 1
H76C H 0.443425 0.724486 0.416734 0.155 Uiso 0.9151(18) 1 calc R U P B 1
H76D H 0.481574 0.730161 0.485912 0.155 Uiso 0.0849(18) 1 calc R U P B 2
H76E H 0.444199 0.711993 0.425666 0.155 Uiso 0.0849(18) 1 calc R U P B 2
H76F H 0.442069 0.805507 0.433157 0.155 Uiso 0.0849(18) 1 calc R U P B 2
C77 C 0.20223(16) 0.80034(17) 0.09448(14) 0.0382(5) Uani 1 1 d . . . . .
H77A H 0.154829 0.860173 0.108012 0.057 Uiso 1 1 calc R U . . .
H77B H 0.229760 0.795216 0.042855 0.057 Uiso 1 1 calc R U . . .
H77C H 0.174794 0.759357 0.108097 0.057 Uiso 1 1 calc R U . . .
C78 C 0.34525(17) 0.83910(17) 0.08875(14) 0.0378(5) Uani 1 1 d . . . . .
H78A H 0.306601 0.901223 0.102160 0.057 Uiso 1 1 calc R U . . .
H78B H 0.404152 0.821088 0.098860 0.057 Uiso 1 1 calc R U . . .
H78C H 0.355455 0.829668 0.037790 0.057 Uiso 1 1 calc R U . . .
O12 O 0.1066(3) 0.3298(2) 0.0157(2) 0.1091(12) Uani 1 1 d . . . . .
C81 C 0.1891(4) 0.4116(3) -0.0394(2) 0.0989(16) Uani 1 1 d . . . . .
H81A H 0.226744 0.433479 -0.024981 0.148 Uiso 1 1 calc R U . . .
H81B H 0.225868 0.372027 -0.081409 0.148 Uiso 1 1 calc R U . . .
H81C H 0.136865 0.460910 -0.050799 0.148 Uiso 1 1 calc R U . . .
C82 C 0.1551(2) 0.3634(2) 0.02025(16) 0.0513(7) Uani 1 1 d . . . . .
C83 C 0.1838(3) 0.3539(3) 0.0868(2) 0.0760(11) Uani 1 1 d . . . . .
H83A H 0.222260 0.384214 0.082643 0.114 Uiso 1 1 calc R U . . .
H83B H 0.129427 0.379586 0.127332 0.114 Uiso 1 1 calc R U . . .
H83C H 0.218472 0.291800 0.094216 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.0194(16) . ?
Sc1 O2 1.9594(16) . ?
Sc1 O6 1.9796(15) . ?
Sc1 O7 2.1942(16) . ?
Sc1 O8 2.1897(18) . ?
Sc1 O9 2.2324(19) . ?
Sc2 Sc2 3.3618(8) 2_665 ?
Sc2 O3 1.9082(17) . ?
Sc2 O4 2.0644(16) 2_665 ?
Sc2 O4 2.1430(16) . ?
Sc2 O5 1.9096(17) . ?
Sc2 O10 2.0489(18) . ?
S1 O7 1.5220(15) . ?
S1 C71 1.779(3) . ?
S1 C72 1.776(3) . ?
S2A O8 1.5091(18) . ?
S2A C73 1.743(5) . ?
S2A C74 1.756(3) . ?
S2B O8 1.562(8) . ?
S2B C73 1.493(8) . ?
S2B C74 2.098(8) . ?
S3A O9 1.505(2) . ?
S3A C75 1.771(4) . ?
S3A C76 1.778(6) . ?
S3B O9 1.517(12) . ?
S3B C75 1.851(11) . ?
S3B C76 1.538(14) . ?
S4 O10 1.5014(18) . ?
S4 C77 1.762(3) . ?
S4 C78 1.771(2) . ?
O1 C1 1.338(3) . ?
O2 C12 1.325(3) . ?
O3 C23 1.331(3) . ?
O4 C34 1.371(3) . ?
O5 C45 1.328(3) . ?
O6 C56 1.327(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.394(3) . ?
C2 C66 1.514(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(3) . ?
C4 C5 1.394(3) . ?
C4 C7 1.535(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 C11 1.513(3) . ?
C7 C8 1.514(4) . ?
C7 C9 1.529(3) . ?
C7 C10 1.529(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.517(3) . ?
C12 C13 1.414(3) . ?
C12 C17 1.411(3) . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(3) . ?
C15 C16 1.395(3) . ?
C15 C18 1.531(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 C22 1.512(3) . ?
C18 C19 1.534(4) . ?
C18 C20 1.515(4) . ?
C18 C21 1.547(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C24 1.511(3) . ?
C23 C24 1.402(3) . ?
C23 C28 1.408(3) . ?
C24 C25 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(3) . ?
C26 C27 1.403(4) . ?
C26 C29 1.548(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(4) . ?
C28 C33 1.520(3) . ?
C29 C30 1.550(6) . ?
C29 C31 1.512(5) . ?
C29 C32 1.515(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C35 1.518(3) . ?
C34 C35 1.405(3) . ?
C34 C39 1.400(3) . ?
C35 C36 1.398(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(3) . ?
C37 C38 1.390(3) . ?
C37 C40 1.543(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(3) . ?
C39 C44 1.520(3) . ?
C40 C41 1.515(4) . ?
C40 C42 1.545(4) . ?
C40 C43 1.505(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C46 1.518(3) . ?
C45 C46 1.416(3) . ?
C45 C50 1.400(3) . ?
C46 C47 1.387(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(3) . ?
C48 C49 1.401(3) . ?
C48 C51 1.528(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.390(3) . ?
C50 C55 1.513(3) . ?
C51 C52 1.531(4) . ?
C51 C53 1.541(4) . ?
C51 C54 1.532(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C57 1.518(3) . ?
C56 C57 1.421(3) . ?
C56 C61 1.403(3) . ?
C57 C58 1.385(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.402(3) . ?
C59 C60 1.393(3) . ?
C59 C62 1.537(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.394(3) . ?
C61 C66 1.519(3) . ?
C62 C63 1.534(4) . ?
C62 C64 1.528(3) . ?
C62 C65 1.535(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 H73D 0.9600 . ?
C73 H73E 0.9600 . ?
C73 H73F 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 H74D 0.9600 . ?
C74 H74E 0.9600 . ?
C74 H74F 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C75 H75D 0.9600 . ?
C75 H75E 0.9600 . ?
C75 H75F 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 H76D 0.9600 . ?
C76 H76E 0.9600 . ?
C76 H76F 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
O12 C82 1.194(4) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C82 1.464(5) . ?
C82 C83 1.459(5) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O7 86.66(6) . . ?
O1 Sc1 O8 169.15(6) . . ?
O1 Sc1 O9 89.39(7) . . ?
O2 Sc1 O1 93.16(6) . . ?
O2 Sc1 O6 104.11(7) . . ?
O2 Sc1 O7 90.11(7) . . ?
O2 Sc1 O8 93.04(7) . . ?
O2 Sc1 O9 167.24(7) . . ?
O6 Sc1 O1 94.05(6) . . ?
O6 Sc1 O7 165.69(7) . . ?
O6 Sc1 O8 93.05(6) . . ?
O6 Sc1 O9 88.15(7) . . ?
O7 Sc1 O9 77.56(7) . . ?
O8 Sc1 O7 84.43(6) . . ?
O8 Sc1 O9 82.65(8) . . ?
O3 Sc2 Sc2 107.85(5) . 2_665 ?
O3 Sc2 O4 119.94(8) . 2_665 ?
O3 Sc2 O4 90.01(7) . . ?
O3 Sc2 O5 116.40(8) . . ?
O3 Sc2 O10 98.13(8) . . ?
O4 Sc2 Sc2 37.77(4) 2_665 2_665 ?
O4 Sc2 Sc2 36.16(4) . 2_665 ?
O4 Sc2 O4 73.94(6) 2_665 . ?
O5 Sc2 Sc2 109.20(5) . 2_665 ?
O5 Sc2 O4 121.21(7) . 2_665 ?
O5 Sc2 O4 90.95(7) . . ?
O5 Sc2 O10 95.92(8) . . ?
O10 Sc2 Sc2 129.50(6) . 2_665 ?
O10 Sc2 O4 91.74(7) . 2_665 ?
O10 Sc2 O4 165.65(7) . . ?
O7 S1 C71 104.48(11) . . ?
O7 S1 C72 103.56(11) . . ?
C72 S1 C71 99.06(15) . . ?
O8 S2A C73 104.10(17) . . ?
O8 S2A C74 104.22(15) . . ?
C73 S2A C74 101.9(3) . . ?
O8 S2B C74 88.4(4) . . ?
C73 S2B O8 114.4(5) . . ?
C73 S2B C74 96.9(4) . . ?
O9 S3A C75 105.0(2) . . ?
O9 S3A C76 106.15(18) . . ?
C75 S3A C76 97.6(3) . . ?
O9 S3B C75 100.8(8) . . ?
O9 S3B C76 118.8(6) . . ?
C76 S3B C75 103.6(6) . . ?
O10 S4 C77 102.97(12) . . ?
O10 S4 C78 103.37(12) . . ?
C77 S4 C78 99.52(12) . . ?
C1 O1 Sc1 122.89(12) . . ?
C12 O2 Sc1 163.20(14) . . ?
C23 O3 Sc2 168.23(15) . . ?
Sc2 O4 Sc2 106.06(6) 2_665 . ?
C34 O4 Sc2 116.69(12) . . ?
C34 O4 Sc2 137.24(13) . 2_665 ?
C45 O5 Sc2 166.55(15) . . ?
C56 O6 Sc1 161.39(14) . . ?
S1 O7 Sc1 121.80(9) . . ?
S2A O8 Sc1 126.23(10) . . ?
S2B O8 Sc1 143.6(3) . . ?
S3A O9 Sc1 125.63(11) . . ?
S3B O9 Sc1 130.2(5) . . ?
S4 O10 Sc2 176.56(14) . . ?
O1 C1 C2 120.8(2) . . ?
O1 C1 C6 120.79(19) . . ?
C2 C1 C6 118.4(2) . . ?
C1 C2 C66 120.2(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C66 120.5(2) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.1(2) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C7 121.7(2) . . ?
C5 C4 C3 116.3(2) . . ?
C5 C4 C7 121.9(2) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 122.9(2) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C11 120.1(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C11 120.5(2) . . ?
C8 C7 C4 112.3(2) . . ?
C8 C7 C9 108.3(3) . . ?
C8 C7 C10 109.2(3) . . ?
C9 C7 C4 107.9(2) . . ?
C10 C7 C4 112.1(2) . . ?
C10 C7 C9 106.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
C6 C11 C13 112.85(17) . . ?
H11A C11 H11B 107.8 . . ?
C13 C11 H11A 109.0 . . ?
C13 C11 H11B 109.0 . . ?
O2 C12 C13 121.96(19) . . ?
O2 C12 C17 118.91(19) . . ?
C17 C12 C13 119.1(2) . . ?
C12 C13 C11 120.3(2) . . ?
C14 C13 C11 120.86(19) . . ?
C14 C13 C12 118.81(19) . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 123.1(2) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C18 120.4(2) . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 C18 122.8(2) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C22 116.73(19) . . ?
C16 C17 C12 119.68(19) . . ?
C16 C17 C22 123.57(19) . . ?
C15 C18 C19 110.0(2) . . ?
C15 C18 C21 111.74(19) . . ?
C19 C18 C21 106.3(2) . . ?
C20 C18 C15 109.8(2) . . ?
C20 C18 C19 110.8(2) . . ?
C20 C18 C21 108.1(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 108.0 . . ?
C17 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C24 C22 C17 117.03(18) . . ?
C24 C22 H22A 108.0 . . ?
C24 C22 H22B 108.0 . . ?
O3 C23 C24 119.76(19) . . ?
O3 C23 C28 120.2(2) . . ?
C24 C23 C28 120.0(2) . . ?
C23 C24 C22 119.9(2) . . ?
C25 C24 C22 121.0(2) . . ?
C25 C24 C23 119.0(2) . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.0(2) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 116.3(2) . . ?
C25 C26 C29 122.4(3) . . ?
C27 C26 C29 121.2(2) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.1(2) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C33 119.3(2) . . ?
C27 C28 C23 118.5(2) . . ?
C27 C28 C33 122.2(2) . . ?
C26 C29 C30 111.7(3) . . ?
C31 C29 C26 110.8(3) . . ?
C31 C29 C30 106.0(4) . . ?
C31 C29 C32 108.1(3) . . ?
C32 C29 C26 109.0(3) . . ?
C32 C29 C30 111.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C35 C33 C28 112.31(19) . . ?
C35 C33 H33A 109.1 . . ?
C35 C33 H33B 109.1 . . ?
O4 C34 C35 120.0(2) . . ?
O4 C34 C39 120.0(2) . . ?
C39 C34 C35 120.01(19) . . ?
C34 C35 C33 122.6(2) . . ?
C36 C35 C33 118.9(2) . . ?
C36 C35 C34 118.4(2) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.0(2) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 C38 116.7(2) . . ?
C36 C37 C40 121.5(2) . . ?
C38 C37 C40 121.7(2) . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.9(2) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C44 122.4(2) . . ?
C38 C39 C34 118.7(2) . . ?
C38 C39 C44 118.9(2) . . ?
C37 C40 C42 111.6(2) . . ?
C41 C40 C37 111.6(2) . . ?
C41 C40 C42 104.6(3) . . ?
C43 C40 C37 108.3(2) . . ?
C43 C40 C41 112.5(3) . . ?
C43 C40 C42 108.3(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C44 C39 112.13(18) . . ?
C46 C44 H44A 109.2 . . ?
C46 C44 H44B 109.2 . . ?
O5 C45 C46 119.5(2) . . ?
O5 C45 C50 120.53(19) . . ?
C50 C45 C46 119.9(2) . . ?
C45 C46 C44 119.4(2) . . ?
C47 C46 C44 122.0(2) . . ?
C47 C46 C45 118.6(2) . . ?
C46 C47 H47 118.5 . . ?
C46 C47 C48 123.0(2) . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 116.7(2) . . ?
C47 C48 C51 120.6(2) . . ?
C49 C48 C51 122.6(2) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.6(2) . . ?
C50 C49 H49 118.7 . . ?
C45 C50 C55 120.3(2) . . ?
C49 C50 C45 119.1(2) . . ?
C49 C50 C55 120.5(2) . . ?
C48 C51 C52 109.4(2) . . ?
C48 C51 C53 110.4(2) . . ?
C48 C51 C54 112.2(2) . . ?
C52 C51 C53 108.4(2) . . ?
C52 C51 C54 108.6(2) . . ?
C54 C51 C53 107.7(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 108.0 . . ?
C50 C55 H55B 108.0 . . ?
C50 C55 C57 117.14(17) . . ?
H55A C55 H55B 107.3 . . ?
C57 C55 H55A 108.0 . . ?
C57 C55 H55B 108.0 . . ?
O6 C56 C57 119.27(19) . . ?
O6 C56 C61 121.92(18) . . ?
C61 C56 C57 118.80(19) . . ?
C56 C57 C55 116.83(18) . . ?
C58 C57 C55 123.62(18) . . ?
C58 C57 C56 119.56(19) . . ?
C57 C58 H58 118.7 . . ?
C57 C58 C59 122.56(19) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C62 120.16(19) . . ?
C60 C59 C58 116.76(19) . . ?
C60 C59 C62 123.08(19) . . ?
C59 C60 H60 118.6 . . ?
C59 C60 C61 122.8(2) . . ?
C61 C60 H60 118.6 . . ?
C56 C61 C66 120.22(19) . . ?
C60 C61 C56 119.53(19) . . ?
C60 C61 C66 120.23(19) . . ?
C63 C62 C59 109.07(18) . . ?
C63 C62 C65 108.0(2) . . ?
C64 C62 C59 109.62(19) . . ?
C64 C62 C63 109.5(2) . . ?
C64 C62 C65 108.3(2) . . ?
C65 C62 C59 112.22(18) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C66 C61 112.76(18) . . ?
C2 C66 H66A 109.0 . . ?
C2 C66 H66B 109.0 . . ?
C61 C66 H66A 109.0 . . ?
C61 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
S1 C71 H71A 109.5 . . ?
S1 C71 H71B 109.5 . . ?
S1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
S1 C72 H72A 109.5 . . ?
S1 C72 H72B 109.5 . . ?
S1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S2A C73 H73A 109.5 . . ?
S2A C73 H73B 109.5 . . ?
S2A C73 H73C 109.5 . . ?
S2B C73 H73D 109.5 . . ?
S2B C73 H73E 109.5 . . ?
S2B C73 H73F 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H73D C73 H73E 109.5 . . ?
H73D C73 H73F 109.5 . . ?
H73E C73 H73F 109.5 . . ?
S2A C74 H74A 109.5 . . ?
S2A C74 H74B 109.5 . . ?
S2A C74 H74C 109.5 . . ?
S2B C74 H74D 109.5 . . ?
S2B C74 H74E 109.5 . . ?
S2B C74 H74F 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74 H74E 109.5 . . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
S3A C75 H75A 109.5 . . ?
S3A C75 H75B 109.5 . . ?
S3A C75 H75C 109.5 . . ?
S3B C75 H75D 109.5 . . ?
S3B C75 H75E 109.5 . . ?
S3B C75 H75F 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75 H75E 109.5 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
S3A C76 H76A 109.5 . . ?
S3A C76 H76B 109.5 . . ?
S3A C76 H76C 109.5 . . ?
S3B C76 H76D 109.5 . . ?
S3B C76 H76E 109.5 . . ?
S3B C76 H76F 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76D C76 H76E 109.5 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
S4 C77 H77A 109.5 . . ?
S4 C77 H77B 109.5 . . ?
S4 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
S4 C78 H78A 109.5 . . ?
S4 C78 H78B 109.5 . . ?
S4 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
O12 C82 C81 122.3(4) . . ?
O12 C82 C83 118.8(3) . . ?
C83 C82 C81 118.8(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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 C2 -90.5(2) . . . . ?
Sc1 O1 C1 C6 91.7(2) . . . . ?
Sc1 O2 C12 C13 -24.8(6) . . . . ?
Sc1 O2 C12 C17 156.9(4) . . . . ?
Sc1 O6 C56 C57 -149.1(4) . . . . ?
Sc1 O6 C56 C61 32.0(6) . . . . ?
Sc2 O3 C23 C24 123.1(7) . . . . ?
Sc2 O3 C23 C28 -55.9(9) . . . . ?
Sc2 O4 C34 C35 90.0(2) . . . . ?
Sc2 O4 C34 C35 -88.7(3) 2_665 . . . ?
Sc2 O4 C34 C39 92.5(3) 2_665 . . . ?
Sc2 O4 C34 C39 -88.8(2) . . . . ?
Sc2 O5 C45 C46 59.4(7) . . . . ?
Sc2 O5 C45 C50 -119.5(6) . . . . ?
O1 C1 C2 C3 -170.62(18) . . . . ?
O1 C1 C2 C66 10.5(3) . . . . ?
O1 C1 C6 C5 170.55(18) . . . . ?
O1 C1 C6 C11 -10.8(3) . . . . ?
O2 C12 C13 C11 0.4(3) . . . . ?
O2 C12 C13 C14 179.48(19) . . . . ?
O2 C12 C17 C16 -178.77(19) . . . . ?
O2 C12 C17 C22 2.8(3) . . . . ?
O3 C23 C24 C22 -4.2(3) . . . . ?
O3 C23 C24 C25 178.1(2) . . . . ?
O3 C23 C28 C27 -179.1(2) . . . . ?
O3 C23 C28 C33 2.3(3) . . . . ?
O4 C34 C35 C33 -5.6(3) . . . . ?
O4 C34 C35 C36 176.54(19) . . . . ?
O4 C34 C39 C38 -176.71(19) . . . . ?
O4 C34 C39 C44 4.7(3) . . . . ?
O5 C45 C46 C44 -1.9(3) . . . . ?
O5 C45 C46 C47 179.2(2) . . . . ?
O5 C45 C50 C49 -178.3(2) . . . . ?
O5 C45 C50 C55 6.3(3) . . . . ?
O6 C56 C57 C55 0.8(3) . . . . ?
O6 C56 C57 C58 -179.40(19) . . . . ?
O6 C56 C61 C60 179.1(2) . . . . ?
O6 C56 C61 C66 -2.6(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C1 C2 C66 C61 100.8(2) . . . . ?
C1 C6 C11 C13 -99.8(2) . . . . ?
C2 C1 C6 C5 -7.3(3) . . . . ?
C2 C1 C6 C11 171.28(18) . . . . ?
C2 C3 C4 C5 -3.2(3) . . . . ?
C2 C3 C4 C7 173.25(19) . . . . ?
C3 C2 C66 C61 -78.0(2) . . . . ?
C3 C4 C5 C6 3.1(3) . . . . ?
C3 C4 C7 C8 27.9(4) . . . . ?
C3 C4 C7 C9 -91.4(3) . . . . ?
C3 C4 C7 C10 151.4(3) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C5 C6 C11 -176.48(19) . . . . ?
C5 C4 C7 C8 -155.8(3) . . . . ?
C5 C4 C7 C9 84.9(3) . . . . ?
C5 C4 C7 C10 -32.4(3) . . . . ?
C5 C6 C11 C13 78.8(2) . . . . ?
C6 C1 C2 C3 7.3(3) . . . . ?
C6 C1 C2 C66 -171.64(18) . . . . ?
C6 C11 C13 C12 77.7(3) . . . . ?
C6 C11 C13 C14 -101.4(2) . . . . ?
C7 C4 C5 C6 -173.31(19) . . . . ?
C11 C13 C14 C15 178.96(19) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C12 C17 C22 C24 171.47(19) . . . . ?
C13 C12 C17 C16 2.9(3) . . . . ?
C13 C12 C17 C22 -175.51(19) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C13 C14 C15 C18 -179.3(2) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C14 C15 C18 C19 58.7(3) . . . . ?
C14 C15 C18 C20 -63.5(3) . . . . ?
C14 C15 C18 C21 176.6(2) . . . . ?
C15 C16 C17 C12 -1.2(3) . . . . ?
C15 C16 C17 C22 177.1(2) . . . . ?
C16 C15 C18 C19 -122.4(2) . . . . ?
C16 C15 C18 C20 115.3(3) . . . . ?
C16 C15 C18 C21 -4.6(3) . . . . ?
C16 C17 C22 C24 -6.9(3) . . . . ?
C17 C12 C13 C11 178.67(18) . . . . ?
C17 C12 C13 C14 -2.3(3) . . . . ?
C17 C22 C24 C23 91.5(3) . . . . ?
C17 C22 C24 C25 -90.9(3) . . . . ?
C18 C15 C16 C17 -180.0(2) . . . . ?
C22 C24 C25 C26 -176.4(2) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C23 C28 C33 C35 73.6(3) . . . . ?
C24 C23 C28 C27 2.0(3) . . . . ?
C24 C23 C28 C33 -176.7(2) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C24 C25 C26 C29 179.1(3) . . . . ?
C25 C26 C27 C28 -2.3(4) . . . . ?
C25 C26 C29 C30 13.8(5) . . . . ?
C25 C26 C29 C31 131.7(3) . . . . ?
C25 C26 C29 C32 -109.4(4) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C26 C27 C28 C33 179.3(2) . . . . ?
C27 C26 C29 C30 -168.6(4) . . . . ?
C27 C26 C29 C31 -50.6(4) . . . . ?
C27 C26 C29 C32 68.3(4) . . . . ?
C27 C28 C33 C35 -105.0(3) . . . . ?
C28 C23 C24 C22 174.7(2) . . . . ?
C28 C23 C24 C25 -2.9(3) . . . . ?
C28 C33 C35 C34 -103.9(3) . . . . ?
C28 C33 C35 C36 74.0(3) . . . . ?
C29 C26 C27 C28 179.9(3) . . . . ?
C33 C35 C36 C37 -176.2(2) . . . . ?
C34 C35 C36 C37 1.8(3) . . . . ?
C34 C39 C44 C46 105.1(2) . . . . ?
C35 C34 C39 C38 4.5(3) . . . . ?
C35 C34 C39 C44 -174.08(19) . . . . ?
C35 C36 C37 C38 1.2(3) . . . . ?
C35 C36 C37 C40 -175.7(2) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C36 C37 C40 C41 -148.8(2) . . . . ?
C36 C37 C40 C42 -32.1(3) . . . . ?
C36 C37 C40 C43 87.0(4) . . . . ?
C37 C38 C39 C34 -1.4(3) . . . . ?
C37 C38 C39 C44 177.2(2) . . . . ?
C38 C37 C40 C41 34.5(3) . . . . ?
C38 C37 C40 C42 151.2(3) . . . . ?
C38 C37 C40 C43 -89.7(4) . . . . ?
C38 C39 C44 C46 -73.4(2) . . . . ?
C39 C34 C35 C33 173.2(2) . . . . ?
C39 C34 C35 C36 -4.7(3) . . . . ?
C39 C44 C46 C45 -75.2(3) . . . . ?
C39 C44 C46 C47 103.6(2) . . . . ?
C40 C37 C38 C39 175.5(2) . . . . ?
C44 C46 C47 C48 -179.3(2) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C45 C50 C55 C57 -98.5(2) . . . . ?
C46 C45 C50 C49 2.8(3) . . . . ?
C46 C45 C50 C55 -172.64(19) . . . . ?
C46 C47 C48 C49 1.8(3) . . . . ?
C46 C47 C48 C51 179.2(2) . . . . ?
C47 C48 C49 C50 -0.8(3) . . . . ?
C47 C48 C51 C52 -69.5(3) . . . . ?
C47 C48 C51 C53 49.7(3) . . . . ?
C47 C48 C51 C54 169.8(2) . . . . ?
C48 C49 C50 C45 -1.4(3) . . . . ?
C48 C49 C50 C55 174.0(2) . . . . ?
C49 C48 C51 C52 107.7(3) . . . . ?
C49 C48 C51 C53 -133.1(2) . . . . ?
C49 C48 C51 C54 -12.9(3) . . . . ?
C49 C50 C55 C57 86.1(3) . . . . ?
C50 C45 C46 C44 176.98(19) . . . . ?
C50 C45 C46 C47 -1.9(3) . . . . ?
C50 C55 C57 C56 -172.45(19) . . . . ?
C50 C55 C57 C58 7.8(3) . . . . ?
C51 C48 C49 C50 -178.2(2) . . . . ?
C55 C57 C58 C59 180.0(2) . . . . ?
C56 C57 C58 C59 0.2(3) . . . . ?
C56 C61 C66 C2 -77.9(3) . . . . ?
C57 C56 C61 C60 0.2(3) . . . . ?
C57 C56 C61 C66 178.50(19) . . . . ?
C57 C58 C59 C60 0.2(3) . . . . ?
C57 C58 C59 C62 -179.5(2) . . . . ?
C58 C59 C60 C61 -0.5(3) . . . . ?
C58 C59 C62 C63 60.5(3) . . . . ?
C58 C59 C62 C64 -59.4(3) . . . . ?
C58 C59 C62 C65 -179.8(2) . . . . ?
C59 C60 C61 C56 0.3(3) . . . . ?
C59 C60 C61 C66 -178.0(2) . . . . ?
C60 C59 C62 C63 -119.3(2) . . . . ?
C60 C59 C62 C64 120.8(2) . . . . ?
C60 C59 C62 C65 0.4(3) . . . . ?
C60 C61 C66 C2 100.4(2) . . . . ?
C61 C56 C57 C55 179.77(19) . . . . ?
C61 C56 C57 C58 -0.4(3) . . . . ?
C62 C59 C60 C61 179.3(2) . . . . ?
C66 C2 C3 C4 176.90(19) . . . . ?
C71 S1 O7 Sc1 124.77(14) . . . . ?
C72 S1 O7 Sc1 -131.96(15) . . . . ?
C73 S2A O8 Sc1 100.0(3) . . . . ?
C73 S2B O8 Sc1 -62.4(7) . . . . ?
C74 S2A O8 Sc1 -153.5(2) . . . . ?
C74 S2B O8 Sc1 -159.3(3) . . . . ?
C75 S3A O9 Sc1 -177.9(3) . . . . ?
C75 S3B O9 Sc1 163.3(3) . . . . ?
C76 S3A O9 Sc1 -75.2(2) . . . . ?
C76 S3B O9 Sc1 51.1(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 272 electrons were 
found in a volume of 992Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[C2H6SO] per Unit Cell 
which account for 252 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.554 0.054 0.500 991.6 272.4 '6 C2H6SO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.602
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-cr574
_database_code_depnum_ccdc_archive 'CCDC 2050786'
loop_
_audit_author_name
_audit_author_address
'Mark R J Elsegood'
;University of Loughborough
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;


_vrf_THETM01_4                   
;
RESPONSE: Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattring beyond sin(theta)/lambda 0.56. The data beyond this
were not used for refinement. 
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C94 H127 O11 S3 Sc, 0.5(C2 H6 O S), 4.5(C2 H3 N)'
_chemical_formula_sum            'C104 H143.50 N4.50 O11.50 S3.50 Sc'
_chemical_formula_weight         1797.89

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.6936(2)
_cell_length_b                   18.2801(3)
_cell_length_c                   37.5436(6)
_cell_angle_alpha                101.9761(13)
_cell_angle_beta                 90.0656(13)
_cell_angle_gamma                110.8224(13)
_cell_volume                     10440.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26874
_cell_measurement_theta_min      2.7020
_cell_measurement_theta_max      63.5830

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.709
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149975
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_full        58.934
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29958
_reflns_number_gt                18922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;Although the crystal was good quality, the huge unit cell and 
disordered solvent mean it is weakly scattering. The highest 
angle data were therefore very weak and indistguishable above the noise. 
Thus the outmost portion of data were not used for refinement.,SQUEEZE
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+2.1507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29958
_refine_ls_number_parameters     2323
_refine_ls_number_restraints     1331
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2354
_refine_ls_wR_factor_gt          0.2103
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.88808(5) 0.70124(5) 0.33384(2) 0.0559(2) Uani 1 1 d . . . . .
O1 O 0.86486(17) 0.80623(16) 0.35221(8) 0.0576(7) Uani 1 1 d . . . . .
O2 O 0.76656(17) 0.63373(16) 0.33875(8) 0.0579(7) Uani 1 1 d . . . . .
O3 O 0.91892(17) 0.59660(16) 0.32128(8) 0.0592(7) Uani 1 1 d . . . . .
O4 O 0.98730(19) 0.5777(2) 0.26172(8) 0.0688(8) Uani 1 1 d . . . . .
H4 H 0.968971 0.585170 0.282479 0.103 Uiso 1 1 calc R U . . .
O5 O 1.0328(2) 0.64011(18) 0.20286(8) 0.0695(8) Uani 1 1 d . . . . .
H5 H 1.015507 0.612819 0.218676 0.104 Uiso 1 1 calc R U . . .
O6 O 0.9813(2) 0.7619(2) 0.19556(9) 0.0790(9) Uani 1 1 d . . . . .
H6 H 0.992967 0.721451 0.196823 0.118 Uiso 1 1 calc R U . . .
O7 O 0.8378(3) 0.9112(3) 0.24483(13) 0.1356(19) Uani 1 1 d . . . . .
H7 H 0.845132 0.878033 0.255758 0.203 Uiso 1 1 calc R U . . .
O8 O 0.9080(2) 0.93613(19) 0.32365(9) 0.0714(8) Uani 1 1 d . . . . .
H8 H 0.904759 0.897685 0.333272 0.107 Uiso 1 1 calc R U . . .
C1 C 0.8542(3) 0.8446(2) 0.38531(11) 0.0533(10) Uani 1 1 d . . . . .
C2 C 0.7767(3) 0.8206(2) 0.40155(12) 0.0574(11) Uani 1 1 d . . . . .
C3 C 0.7675(3) 0.8658(3) 0.43497(12) 0.0584(11) Uani 1 1 d . . . . .
H3 H 0.714271 0.848927 0.445641 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8344(3) 0.9357(3) 0.45339(12) 0.0603(11) Uani 1 1 d . . . . .
C5 C 0.9111(3) 0.9563(3) 0.43713(12) 0.0579(11) Uani 1 1 d . . . . .
H5B H 0.957836 1.002695 0.449221 0.069 Uiso 1 1 calc R U . . .
C6 C 0.9233(3) 0.9128(2) 0.40407(12) 0.0558(11) Uani 1 1 d . . . . .
C7 C 0.8189(3) 0.9830(3) 0.48952(12) 0.0676(12) Uani 1 1 d D . . . .
C8 C 0.7920(4) 0.9291(3) 0.51670(15) 0.0965(18) Uani 1 1 d D . . . .
H8A H 0.742348 0.880850 0.505817 0.145 Uiso 1 1 calc R U . . .
H8B H 0.776368 0.958106 0.538916 0.145 Uiso 1 1 calc R U . . .
H8C H 0.839811 0.913517 0.522850 0.145 Uiso 1 1 calc R U . . .
C9 C 0.8997(3) 1.0562(3) 0.50649(14) 0.0828(15) Uani 1 1 d D . . . .
H9A H 0.945552 1.037856 0.512400 0.124 Uiso 1 1 calc R U . . .
H9B H 0.886016 1.086492 0.528841 0.124 Uiso 1 1 calc R U . . .
H9C H 0.918879 1.090763 0.489028 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7486(3) 1.0165(3) 0.48200(15) 0.0912(17) Uani 1 1 d D . . . .
H10A H 0.762703 1.042559 0.461318 0.137 Uiso 1 1 calc R U . . .
H10B H 0.745933 1.055636 0.503725 0.137 Uiso 1 1 calc R U . . .
H10C H 0.692719 0.972263 0.476209 0.137 Uiso 1 1 calc R U . . .
C11 C 1.0099(3) 0.9364(2) 0.38812(12) 0.0585(11) Uani 1 1 d . . . . .
H11A H 1.055184 0.951244 0.408176 0.070 Uiso 1 1 calc R U . . .
H11B H 1.012440 0.888650 0.370721 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9790(3) 1.0019(3) 0.33922(14) 0.0688(13) Uani 1 1 d . . . . .
C13 C 1.0310(3) 1.0047(3) 0.36863(13) 0.0644(12) Uani 1 1 d . . . . .
C14 C 1.1056(3) 1.0716(3) 0.37994(15) 0.0770(14) Uani 1 1 d . . . . .
H14 H 1.141218 1.072717 0.399957 0.092 Uiso 1 1 calc R U . . .
C15 C 1.1309(4) 1.1365(3) 0.3638(2) 0.0987(18) Uani 1 1 d . . . . .
C16 C 1.0751(4) 1.1336(3) 0.3359(2) 0.0956(18) Uani 1 1 d . . . . .
H16B H 1.088902 1.178662 0.325010 0.115 Uiso 1 1 calc R U . . .
C17 C 0.9993(4) 1.0679(3) 0.32269(14) 0.0767(14) Uani 1 1 d . . . . .
C18 C 1.2156(4) 1.2087(4) 0.3760(2) 0.120(2) Uani 1 1 d D U . . .
C19 C 1.2753(7) 1.1930(7) 0.4058(4) 0.144(5) Uani 0.627(12) 1 d D U P A 1
H19A H 1.284412 1.142784 0.395964 0.215 Uiso 0.627(12) 1 calc R U P A 1
H19B H 1.330920 1.237605 0.410935 0.215 Uiso 0.627(12) 1 calc R U P A 1
H19C H 1.246467 1.189128 0.428451 0.215 Uiso 0.627(12) 1 calc R U P A 1
C20 C 1.2027(9) 1.2816(7) 0.3906(5) 0.165(7) Uani 0.627(12) 1 d D U P A 1
H20A H 1.258597 1.325159 0.397880 0.247 Uiso 0.627(12) 1 calc R U P A 1
H20B H 1.171591 1.294000 0.371937 0.247 Uiso 0.627(12) 1 calc R U P A 1
H20C H 1.169175 1.275766 0.411893 0.247 Uiso 0.627(12) 1 calc R U P A 1
C21 C 1.2751(8) 1.2105(9) 0.3430(4) 0.144(5) Uani 0.627(12) 1 d D U P A 1
H21A H 1.279973 1.157789 0.334935 0.215 Uiso 0.627(12) 1 calc R U P A 1
H21B H 1.249625 1.223306 0.322702 0.215 Uiso 0.627(12) 1 calc R U P A 1
H21C H 1.332307 1.251377 0.350959 0.215 Uiso 0.627(12) 1 calc R U P A 1
C19X C 1.2834(11) 1.1733(11) 0.3629(8) 0.144(8) Uani 0.373(12) 1 d D U P A 2
H19D H 1.273692 1.152533 0.336362 0.216 Uiso 0.373(12) 1 calc R U P A 2
H19E H 1.340744 1.215210 0.368885 0.216 Uiso 0.373(12) 1 calc R U P A 2
H19F H 1.279249 1.129585 0.374934 0.216 Uiso 0.373(12) 1 calc R U P A 2
C20X C 1.2126(13) 1.2438(11) 0.4135(5) 0.130(7) Uani 0.373(12) 1 d D U P A 2
H20D H 1.164360 1.262613 0.415902 0.195 Uiso 0.373(12) 1 calc R U P A 2
H20E H 1.205014 1.203616 0.428159 0.195 Uiso 0.373(12) 1 calc R U P A 2
H20F H 1.266510 1.289241 0.422110 0.195 Uiso 0.373(12) 1 calc R U P A 2
C21X C 1.2233(13) 1.2724(11) 0.3508(6) 0.136(7) Uani 0.373(12) 1 d D U P A 2
H21D H 1.225252 1.247264 0.325207 0.204 Uiso 0.373(12) 1 calc R U P A 2
H21E H 1.173381 1.288826 0.353067 0.204 Uiso 0.373(12) 1 calc R U P A 2
H21F H 1.276005 1.319581 0.358742 0.204 Uiso 0.373(12) 1 calc R U P A 2
C22 C 0.9432(4) 1.0663(3) 0.29120(14) 0.0876(17) Uani 1 1 d . . . . .
H22A H 0.949025 1.121968 0.290851 0.105 Uiso 1 1 calc R U . . .
H22B H 0.882490 1.036356 0.294652 0.105 Uiso 1 1 calc R U . . .
C23 C 0.9124(4) 0.9533(4) 0.23357(14) 0.0782(14) Uani 1 1 d . . . . .
C24 C 0.9656(4) 1.0279(3) 0.25509(17) 0.0959(18) Uani 1 1 d . . . . .
C25 C 1.0544(5) 1.0620(4) 0.2454(2) 0.134(3) Uani 1 1 d . . . . .
H25 H 1.093541 1.108983 0.261081 0.161 Uiso 1 1 calc R U . . .
C26 C 1.0824(5) 1.0277(4) 0.2140(2) 0.134(3) Uani 1 1 d . . . . .
C27 C 1.0167(5) 0.9581(4) 0.1906(2) 0.143(3) Uani 1 1 d . . . . .
H27 H 1.031197 0.937321 0.167226 0.172 Uiso 1 1 calc R U . . .
C28 C 0.9341(4) 0.9201(3) 0.20048(15) 0.0860(16) Uani 1 1 d . . . . .
C29 C 1.1656(12) 1.0624(8) 0.1976(5) 0.150(5) Uani 0.569(15) 1 d D U P B 1
C30 C 1.2011(11) 1.1549(7) 0.2096(6) 0.199(8) Uani 0.569(15) 1 d D U P B 1
H30A H 1.255404 1.176778 0.198750 0.299 Uiso 0.569(15) 1 calc R U P B 1
H30B H 1.159360 1.175736 0.201487 0.299 Uiso 0.569(15) 1 calc R U P B 1
H30C H 1.210977 1.170908 0.236332 0.299 Uiso 0.569(15) 1 calc R U P B 1
C31 C 1.1523(14) 1.0523(10) 0.1529(5) 0.185(6) Uani 0.569(15) 1 d D U P B 1
H31A H 1.208167 1.075727 0.143452 0.278 Uiso 0.569(15) 1 calc R U P B 1
H31B H 1.126239 0.995161 0.141101 0.278 Uiso 0.569(15) 1 calc R U P B 1
H31C H 1.114447 1.079968 0.147718 0.278 Uiso 0.569(15) 1 calc R U P B 1
C32 C 1.2202(17) 1.0073(15) 0.2017(8) 0.207(7) Uani 0.569(15) 1 d D U P B 1
H32A H 1.275562 1.027662 0.191348 0.310 Uiso 0.569(15) 1 calc R U P B 1
H32B H 1.230180 1.008906 0.227654 0.310 Uiso 0.569(15) 1 calc R U P B 1
H32C H 1.188201 0.951912 0.188706 0.310 Uiso 0.569(15) 1 calc R U P B 1
C29X C 1.1844(17) 1.0457(12) 0.2109(7) 0.163(6) Uani 0.431(15) 1 d D U P B 2
C30X C 1.2409(14) 1.1145(14) 0.2419(7) 0.206(10) Uani 0.431(15) 1 d D U P B 2
H30D H 1.221263 1.159847 0.244887 0.309 Uiso 0.431(15) 1 calc R U P B 2
H30E H 1.236351 1.095835 0.264764 0.309 Uiso 0.431(15) 1 calc R U P B 2
H30F H 1.300864 1.131664 0.235876 0.309 Uiso 0.431(15) 1 calc R U P B 2
C31X C 1.1910(18) 1.0808(14) 0.1746(8) 0.175(7) Uani 0.431(15) 1 d D U P B 2
H31D H 1.155641 1.038383 0.154250 0.263 Uiso 0.431(15) 1 calc R U P B 2
H31E H 1.170231 1.125512 0.178823 0.263 Uiso 0.431(15) 1 calc R U P B 2
H31F H 1.250979 1.099819 0.168616 0.263 Uiso 0.431(15) 1 calc R U P B 2
C32X C 1.2127(16) 0.9698(12) 0.2046(8) 0.142(6) Uani 0.431(15) 1 d D U P B 2
H32D H 1.175264 0.927660 0.184727 0.213 Uiso 0.431(15) 1 calc R U P B 2
H32E H 1.272435 0.985492 0.198165 0.213 Uiso 0.431(15) 1 calc R U P B 2
H32F H 1.207922 0.949663 0.227053 0.213 Uiso 0.431(15) 1 calc R U P B 2
C33 C 0.8753(3) 0.8383(3) 0.17807(14) 0.0801(14) Uani 1 1 d . . . . .
H33A H 0.852113 0.801405 0.194618 0.096 Uiso 1 1 calc R U . . .
H33B H 0.826225 0.844530 0.165902 0.096 Uiso 1 1 calc R U . . .
C34 C 0.9796(3) 0.7688(3) 0.15988(13) 0.0660(12) Uani 1 1 d . . . . .
C35 C 0.9227(3) 0.8023(3) 0.14955(14) 0.0697(13) Uani 1 1 d . . . . .
C36 C 0.9184(3) 0.8102(3) 0.11397(14) 0.0730(13) Uani 1 1 d . . . . .
H36 H 0.878544 0.831526 0.106575 0.088 Uiso 1 1 calc R U . . .
C37 C 0.9711(4) 0.7877(3) 0.08831(14) 0.0765(14) Uani 1 1 d . . . . .
C38 C 1.0286(3) 0.7578(3) 0.10019(14) 0.0712(13) Uani 1 1 d . . . . .
H38 H 1.065858 0.743462 0.083352 0.085 Uiso 1 1 calc R U . . .
C39 C 1.0349(3) 0.7475(3) 0.13523(14) 0.0669(12) Uani 1 1 d . . . . .
C40 C 0.9663(4) 0.8007(4) 0.04963(16) 0.0943(17) Uani 1 1 d . . . . .
C41 C 1.0034(6) 0.8917(5) 0.0518(2) 0.154(3) Uani 1 1 d . . . . .
H41A H 1.061929 0.914524 0.063709 0.230 Uiso 1 1 calc R U . . .
H41B H 1.004808 0.901536 0.027042 0.230 Uiso 1 1 calc R U . . .
H41C H 0.967197 0.917080 0.065909 0.230 Uiso 1 1 calc R U . . .
C42 C 1.0268(5) 0.7704(6) 0.02529(18) 0.157(3) Uani 1 1 d . . . . .
H42A H 1.085496 0.795373 0.037047 0.236 Uiso 1 1 calc R U . . .
H42B H 1.008009 0.711975 0.021702 0.236 Uiso 1 1 calc R U . . .
H42C H 1.025604 0.784623 0.001569 0.236 Uiso 1 1 calc R U . . .
C43 C 0.8782(5) 0.7631(6) 0.0319(2) 0.168(4) Uani 1 1 d . . . . .
H43A H 0.878076 0.772893 0.007180 0.252 Uiso 1 1 calc R U . . .
H43B H 0.857381 0.705125 0.030429 0.252 Uiso 1 1 calc R U . . .
H43C H 0.840396 0.786185 0.046174 0.252 Uiso 1 1 calc R U . . .
C44 C 1.1031(3) 0.7191(3) 0.14709(14) 0.0743(13) Uani 1 1 d . . . . .
H44A H 1.122539 0.745531 0.173039 0.089 Uiso 1 1 calc R U . . .
H44B H 1.153155 0.736862 0.132597 0.089 Uiso 1 1 calc R U . . .
C45 C 1.0422(3) 0.5913(3) 0.17111(13) 0.0678(13) Uani 1 1 d . . . . .
C46 C 1.0746(3) 0.6289(3) 0.14298(14) 0.0710(13) Uani 1 1 d . . . . .
C47 C 1.0836(3) 0.5815(4) 0.10984(15) 0.0794(15) Uani 1 1 d . . . . .
H47 H 1.106671 0.607132 0.090587 0.095 Uiso 1 1 calc R U . . .
C48 C 1.0603(3) 0.4993(3) 0.10399(15) 0.0763(14) Uani 1 1 d . . . . .
C49 C 1.0302(3) 0.4651(3) 0.13319(15) 0.0764(14) Uani 1 1 d . . . . .
H49 H 1.015274 0.408818 0.130189 0.092 Uiso 1 1 calc R U . . .
C50 C 1.0206(3) 0.5092(3) 0.16680(13) 0.0676(13) Uani 1 1 d . . . . .
C51 C 1.0640(4) 0.4477(3) 0.06655(15) 0.0944(16) Uani 1 1 d D U . . .
C52 C 1.0979(8) 0.5036(6) 0.0376(3) 0.097(4) Uani 0.543(13) 1 d D U P C 1
H52A H 1.156798 0.541121 0.045571 0.146 Uiso 0.543(13) 1 calc R U P C 1
H52B H 1.097169 0.469896 0.013500 0.146 Uiso 0.543(13) 1 calc R U P C 1
H52C H 1.060449 0.533912 0.036030 0.146 Uiso 0.543(13) 1 calc R U P C 1
C53 C 0.9748(7) 0.3932(9) 0.0523(4) 0.117(5) Uani 0.543(13) 1 d D U P C 1
H53A H 0.938556 0.424943 0.051681 0.176 Uiso 0.543(13) 1 calc R U P C 1
H53B H 0.975631 0.363045 0.027486 0.176 Uiso 0.543(13) 1 calc R U P C 1
H53C H 0.951692 0.355611 0.068178 0.176 Uiso 0.543(13) 1 calc R U P C 1
C54 C 1.1318(11) 0.4133(12) 0.0700(4) 0.134(6) Uani 0.543(13) 1 d D U P C 1
H54A H 1.186389 0.456880 0.079785 0.200 Uiso 0.543(13) 1 calc R U P C 1
H54B H 1.114769 0.376586 0.086667 0.200 Uiso 0.543(13) 1 calc R U P C 1
H54C H 1.138708 0.384020 0.045975 0.200 Uiso 0.543(13) 1 calc R U P C 1
C52X C 1.1538(9) 0.4772(12) 0.0534(6) 0.153(9) Uani 0.457(13) 1 d D U P C 2
H52D H 1.196185 0.481342 0.072548 0.230 Uiso 0.457(13) 1 calc R U P C 2
H52E H 1.157014 0.439274 0.031319 0.230 Uiso 0.457(13) 1 calc R U P C 2
H52F H 1.166043 0.530109 0.047940 0.230 Uiso 0.457(13) 1 calc R U P C 2
C53X C 0.9900(10) 0.4372(10) 0.0417(4) 0.097(5) Uani 0.457(13) 1 d D U P C 2
H53D H 0.936702 0.418067 0.053652 0.145 Uiso 0.457(13) 1 calc R U P C 2
H53E H 0.996656 0.488728 0.035800 0.145 Uiso 0.457(13) 1 calc R U P C 2
H53F H 0.987628 0.397893 0.019180 0.145 Uiso 0.457(13) 1 calc R U P C 2
C54X C 1.0559(13) 0.3587(8) 0.0701(4) 0.112(5) Uani 0.457(13) 1 d D U P C 2
H54D H 1.103870 0.362670 0.086443 0.169 Uiso 0.457(13) 1 calc R U P C 2
H54E H 1.001429 0.333100 0.080179 0.169 Uiso 0.457(13) 1 calc R U P C 2
H54F H 1.057560 0.326566 0.045964 0.169 Uiso 0.457(13) 1 calc R U P C 2
C55 C 0.9852(3) 0.4667(3) 0.19730(13) 0.0721(13) Uani 1 1 d . . . . .
H55A H 0.964829 0.408049 0.187353 0.086 Uiso 1 1 calc R U . . .
H55B H 0.934773 0.480079 0.205657 0.086 Uiso 1 1 calc R U . . .
C56 C 1.0462(3) 0.5414(3) 0.26245(13) 0.0629(12) Uani 1 1 d . . . . .
C57 C 1.0497(3) 0.4883(3) 0.23034(14) 0.0710(13) Uani 1 1 d . . . . .
C58 C 1.1119(3) 0.4530(3) 0.22911(16) 0.0757(14) Uani 1 1 d . . . . .
H58 H 1.115386 0.417942 0.207129 0.091 Uiso 1 1 calc R U . . .
C59 C 1.1689(3) 0.4680(3) 0.25914(17) 0.0761(15) Uani 1 1 d . . . . .
C60 C 1.1622(3) 0.5208(3) 0.29058(15) 0.0681(13) Uani 1 1 d . . . . .
H60 H 1.200787 0.532332 0.311381 0.082 Uiso 1 1 calc R U . . .
C61 C 1.1018(3) 0.5572(3) 0.29282(14) 0.0653(12) Uani 1 1 d . . . . .
C62 C 1.2341(3) 0.4266(3) 0.25744(15) 0.0803(14) Uani 1 1 d D U . . .
C63 C 1.3009(6) 0.4593(7) 0.2321(3) 0.107(4) Uani 0.574(10) 1 d D U P D 1
H63A H 1.326353 0.517870 0.239943 0.161 Uiso 0.574(10) 1 calc R U P D 1
H63B H 1.345858 0.436638 0.232601 0.161 Uiso 0.574(10) 1 calc R U P D 1
H63C H 1.273755 0.444512 0.207138 0.161 Uiso 0.574(10) 1 calc R U P D 1
C64 C 1.1903(8) 0.3381(6) 0.2485(4) 0.111(5) Uani 0.574(10) 1 d D U P D 1
H64A H 1.148167 0.322186 0.266302 0.166 Uiso 0.574(10) 1 calc R U P D 1
H64B H 1.160784 0.320689 0.223942 0.166 Uiso 0.574(10) 1 calc R U P D 1
H64C H 1.232886 0.312815 0.249406 0.166 Uiso 0.574(10) 1 calc R U P D 1
C65 C 1.2875(6) 0.4500(6) 0.2968(3) 0.090(3) Uani 0.574(10) 1 d D U P D 1
H65A H 1.317647 0.508249 0.303885 0.136 Uiso 0.574(10) 1 calc R U P D 1
H65B H 1.247671 0.432384 0.315179 0.136 Uiso 0.574(10) 1 calc R U P D 1
H65C H 1.329406 0.423334 0.295238 0.136 Uiso 0.574(10) 1 calc R U P D 1
C63X C 1.2415(9) 0.3845(9) 0.2154(3) 0.095(4) Uani 0.426(10) 1 d D U P D 2
H63D H 1.262837 0.425839 0.201179 0.143 Uiso 0.426(10) 1 calc R U P D 2
H63E H 1.281445 0.356025 0.215175 0.143 Uiso 0.426(10) 1 calc R U P D 2
H63F H 1.184716 0.346358 0.204665 0.143 Uiso 0.426(10) 1 calc R U P D 2
C64X C 1.2016(10) 0.3587(8) 0.2759(5) 0.090(4) Uani 0.426(10) 1 d D U P D 2
H64D H 1.142135 0.325618 0.266443 0.134 Uiso 0.426(10) 1 calc R U P D 2
H64E H 1.237587 0.326092 0.271289 0.134 Uiso 0.426(10) 1 calc R U P D 2
H64F H 1.203483 0.379624 0.302287 0.134 Uiso 0.426(10) 1 calc R U P D 2
C65X C 1.3244(7) 0.4851(7) 0.2680(5) 0.097(5) Uani 0.426(10) 1 d D U P D 2
H65D H 1.337142 0.526548 0.253683 0.146 Uiso 0.426(10) 1 calc R U P D 2
H65E H 1.330455 0.510303 0.294050 0.146 Uiso 0.426(10) 1 calc R U P D 2
H65F H 1.364559 0.456771 0.263052 0.146 Uiso 0.426(10) 1 calc R U P D 2
C66 C 1.0939(3) 0.6087(3) 0.32887(13) 0.0653(12) Uani 1 1 d . . . . .
H66A H 1.080792 0.654741 0.324202 0.078 Uiso 1 1 calc R U . . .
H66B H 1.149512 0.630170 0.343858 0.078 Uiso 1 1 calc R U . . .
C67 C 0.9375(3) 0.5559(3) 0.34427(12) 0.0580(11) Uani 1 1 d . . . . .
C68 C 1.0233(3) 0.5611(3) 0.35003(13) 0.0645(12) Uani 1 1 d . . . . .
C69 C 1.0428(3) 0.5215(3) 0.37422(14) 0.0741(14) Uani 1 1 d . . . . .
H69 H 1.100970 0.526421 0.378111 0.089 Uiso 1 1 calc R U . . .
C70 C 0.9807(3) 0.4741(3) 0.39334(15) 0.0786(14) Uani 1 1 d . . . . .
C71 C 0.8959(3) 0.4676(3) 0.38605(14) 0.0737(13) Uani 1 1 d . . . . .
H71 H 0.851887 0.434849 0.398049 0.088 Uiso 1 1 calc R U . . .
C72 C 0.8735(3) 0.5064(3) 0.36236(13) 0.0613(11) Uani 1 1 d . . . . .
C73 C 1.0065(4) 0.4340(4) 0.4209(2) 0.1012(19) Uani 1 1 d . . . . .
C74 C 1.0555(5) 0.3830(6) 0.4036(2) 0.155(4) Uani 1 1 d . . . . .
H74A H 1.070565 0.357235 0.421630 0.232 Uiso 1 1 calc R U . . .
H74B H 1.108150 0.416706 0.394801 0.232 Uiso 1 1 calc R U . . .
H74C H 1.019801 0.341684 0.382963 0.232 Uiso 1 1 calc R U . . .
C75 C 0.9318(4) 0.3851(5) 0.4387(2) 0.134(3) Uani 1 1 d . . . . .
H75A H 0.890759 0.342835 0.419927 0.202 Uiso 1 1 calc R U . . .
H75B H 0.903478 0.419946 0.451954 0.202 Uiso 1 1 calc R U . . .
H75C H 0.952560 0.360699 0.455815 0.202 Uiso 1 1 calc R U . . .
C76 C 1.0706(5) 0.4997(6) 0.4518(2) 0.143(3) Uani 1 1 d . . . . .
H76A H 1.089578 0.473964 0.468766 0.215 Uiso 1 1 calc R U . . .
H76B H 1.041901 0.534319 0.464943 0.215 Uiso 1 1 calc R U . . .
H76C H 1.120507 0.532129 0.440933 0.215 Uiso 1 1 calc R U . . .
C77 C 0.7787(3) 0.4943(3) 0.35556(14) 0.0658(12) Uani 1 1 d . . . . .
H77A H 0.769273 0.500793 0.330548 0.079 Uiso 1 1 calc R U . . .
H77B H 0.743315 0.438380 0.356489 0.079 Uiso 1 1 calc R U . . .
C78 C 0.7412(3) 0.6186(2) 0.37108(13) 0.0571(11) Uani 1 1 d . . . . .
C79 C 0.7471(3) 0.5502(3) 0.38195(13) 0.0591(11) Uani 1 1 d . . . . .
C80 C 0.7238(3) 0.5380(3) 0.41581(15) 0.0707(13) Uani 1 1 d . . . . .
H80 H 0.728833 0.492774 0.422866 0.085 Uiso 1 1 calc R U . . .
C81 C 0.6931(3) 0.5880(3) 0.44054(13) 0.0661(12) Uani 1 1 d . . . . .
C82 C 0.6852(3) 0.6529(3) 0.42885(13) 0.0642(12) Uani 1 1 d . . . . .
H82 H 0.663182 0.687626 0.444766 0.077 Uiso 1 1 calc R U . . .
C83 C 0.7081(3) 0.6691(2) 0.39484(12) 0.0558(11) Uani 1 1 d . . . . .
C84 C 0.6721(3) 0.5717(3) 0.47821(15) 0.0829(15) Uani 1 1 d . . . . .
C85 C 0.7541(3) 0.5777(4) 0.49961(15) 0.1007(19) Uani 1 1 d . . . . .
H85A H 0.778597 0.540395 0.485587 0.151 Uiso 1 1 calc R U . . .
H85B H 0.739487 0.563981 0.523253 0.151 Uiso 1 1 calc R U . . .
H85C H 0.796203 0.632659 0.503558 0.151 Uiso 1 1 calc R U . . .
C86 C 0.6032(4) 0.4874(4) 0.47462(17) 0.0961(18) Uani 1 1 d . . . . .
H86A H 0.552367 0.482686 0.459890 0.144 Uiso 1 1 calc R U . . .
H86B H 0.587139 0.478921 0.498955 0.144 Uiso 1 1 calc R U . . .
H86C H 0.626218 0.446903 0.462729 0.144 Uiso 1 1 calc R U . . .
C87 C 0.6361(4) 0.6322(4) 0.50084(15) 0.1002(19) Uani 1 1 d . . . . .
H87A H 0.677772 0.686908 0.503173 0.150 Uiso 1 1 calc R U . . .
H87B H 0.625699 0.620968 0.525178 0.150 Uiso 1 1 calc R U . . .
H87C H 0.581971 0.627108 0.488506 0.150 Uiso 1 1 calc R U . . .
C88 C 0.7017(3) 0.7427(2) 0.38410(12) 0.0581(11) Uani 1 1 d . . . . .
H88A H 0.646933 0.748242 0.391602 0.070 Uiso 1 1 calc R U . . .
H88B H 0.700613 0.734913 0.357186 0.070 Uiso 1 1 calc R U . . .
O9 O 0.94510(18) 0.71907(17) 0.38615(8) 0.0630(8) Uani 1 1 d . . . . .
S1 S 0.98616(8) 0.75235(8) 0.42505(3) 0.0748(4) Uani 1 1 d . . . . .
C89 C 0.9041(3) 0.7587(3) 0.45382(15) 0.0812(14) Uani 1 1 d . . . . .
H89A H 0.887114 0.803048 0.450520 0.122 Uiso 1 1 calc R U . . .
H89B H 0.925454 0.768169 0.479332 0.122 Uiso 1 1 calc R U . . .
H89C H 0.854351 0.708245 0.447570 0.122 Uiso 1 1 calc R U . . .
C90 C 1.0028(4) 0.6710(4) 0.43844(15) 0.1019(19) Uani 1 1 d . . . . .
H90A H 0.949253 0.623887 0.433290 0.153 Uiso 1 1 calc R U . . .
H90B H 1.020250 0.685699 0.464662 0.153 Uiso 1 1 calc R U . . .
H90C H 1.047950 0.658434 0.424770 0.153 Uiso 1 1 calc R U . . .
O10 O 1.01121(18) 0.76875(16) 0.31606(8) 0.0611(7) Uani 1 1 d . . . . .
S2 S 1.03357(7) 0.77633(7) 0.27719(3) 0.0681(3) Uani 1 1 d . . . . .
C91 C 1.0440(4) 0.8750(3) 0.27552(15) 0.0883(16) Uani 1 1 d . . . . .
H91A H 0.987481 0.880007 0.277071 0.132 Uiso 1 1 calc R U . . .
H91B H 1.066954 0.886756 0.252486 0.132 Uiso 1 1 calc R U . . .
H91C H 1.083244 0.913021 0.296061 0.132 Uiso 1 1 calc R U . . .
C92 C 1.1427(3) 0.7884(4) 0.27695(15) 0.0858(16) Uani 1 1 d . . . . .
H92A H 1.175269 0.830776 0.297902 0.129 Uiso 1 1 calc R U . . .
H92B H 1.164749 0.803347 0.254273 0.129 Uiso 1 1 calc R U . . .
H92C H 1.149074 0.737900 0.278551 0.129 Uiso 1 1 calc R U . . .
O11 O 0.84817(18) 0.68379(18) 0.27830(8) 0.0669(8) Uani 1 1 d . . . . .
S3 S 0.75865(8) 0.63335(8) 0.25881(4) 0.0752(4) Uani 1 1 d . . . . .
C93 C 0.7660(4) 0.6543(3) 0.21583(15) 0.0957(18) Uani 1 1 d . . . . .
H93A H 0.770804 0.710008 0.217727 0.144 Uiso 1 1 calc R U . . .
H93B H 0.714483 0.618064 0.200069 0.144 Uiso 1 1 calc R U . . .
H93C H 0.816999 0.646727 0.205329 0.144 Uiso 1 1 calc R U . . .
C94 C 0.7554(4) 0.5328(3) 0.24757(16) 0.0897(16) Uani 1 1 d . . . . .
H94A H 0.806590 0.531219 0.235189 0.135 Uiso 1 1 calc R U . . .
H94B H 0.703729 0.498870 0.231373 0.135 Uiso 1 1 calc R U . . .
H94C H 0.754067 0.512937 0.269971 0.135 Uiso 1 1 calc R U . . .
Sc2 Sc 0.42864(5) 0.79431(4) 0.14190(2) 0.0540(2) Uani 1 1 d . . . . .
O12 O 0.45833(17) 0.69577(15) 0.11395(7) 0.0532(7) Uani 1 1 d . . . . .
O13 O 0.31354(17) 0.74900(15) 0.11357(8) 0.0560(7) Uani 1 1 d . . . . .
O14 O 0.40674(18) 0.89701(15) 0.16675(7) 0.0572(7) Uani 1 1 d . . . . .
O15 O 0.40361(19) 0.96400(17) 0.23389(8) 0.0663(8) Uani 1 1 d . . . . .
H15 H 0.412439 0.946161 0.212378 0.100 Uiso 1 1 calc R U . . .
O16 O 0.33907(19) 0.85359(17) 0.27664(8) 0.0634(8) Uani 1 1 d . . . . .
H16 H 0.356846 0.891062 0.265528 0.095 Uiso 1 1 calc R U . . .
O17 O 0.4664(2) 0.70716(18) 0.27743(8) 0.0644(8) Uani 1 1 d . . . . .
H17 H 0.492545 0.682625 0.263579 0.097 Uiso 1 1 calc R U . . .
O18 O 0.52822(18) 0.61511(15) 0.22572(7) 0.0558(7) Uani 1 1 d . . . . .
H18 H 0.507730 0.605742 0.204091 0.084 Uiso 1 1 calc R U . . .
O19 O 0.50300(17) 0.61901(16) 0.15454(7) 0.0533(7) Uani 1 1 d . . . . .
H19 H 0.496836 0.649445 0.141670 0.080 Uiso 1 1 calc R U . . .
C1A C 0.4876(3) 0.6822(2) 0.08032(11) 0.0489(10) Uani 1 1 d . . . . .
C2A C 0.5734(3) 0.6886(2) 0.07779(11) 0.0477(10) Uani 1 1 d . . . . .
C3A C 0.6034(3) 0.6725(2) 0.04348(12) 0.0537(10) Uani 1 1 d . . . . .
H3A H 0.661811 0.677196 0.042088 0.064 Uiso 1 1 calc R U . . .
C4A C 0.5507(3) 0.6496(2) 0.01110(11) 0.0521(10) Uani 1 1 d . . . . .
C5A C 0.4658(3) 0.6447(2) 0.01481(12) 0.0523(10) Uani 1 1 d . . . . .
H5A H 0.428460 0.630366 -0.006668 0.063 Uiso 1 1 calc R U . . .
C6A C 0.4336(3) 0.6599(2) 0.04855(11) 0.0500(10) Uani 1 1 d . . . . .
C7A C 0.5868(3) 0.6306(3) -0.02549(12) 0.0587(11) Uani 1 1 d . . . . .
C8A C 0.6200(4) 0.5620(3) -0.02600(15) 0.0909(17) Uani 1 1 d . . . . .
H8D H 0.662179 0.576746 -0.005088 0.136 Uiso 1 1 calc R U . . .
H8E H 0.647229 0.552404 -0.048718 0.136 Uiso 1 1 calc R U . . .
H8F H 0.571766 0.513039 -0.024501 0.136 Uiso 1 1 calc R U . . .
C9A C 0.6625(3) 0.7048(3) -0.03038(14) 0.0763(14) Uani 1 1 d . . . . .
H9D H 0.642401 0.748999 -0.030416 0.115 Uiso 1 1 calc R U . . .
H9E H 0.686609 0.691989 -0.053618 0.115 Uiso 1 1 calc R U . . .
H9F H 0.706901 0.720626 -0.010230 0.115 Uiso 1 1 calc R U . . .
C10A C 0.5198(3) 0.6071(3) -0.05808(13) 0.0764(14) Uani 1 1 d . . . . .
H10D H 0.471678 0.558315 -0.056370 0.115 Uiso 1 1 calc R U . . .
H10E H 0.546485 0.597335 -0.080934 0.115 Uiso 1 1 calc R U . . .
H10F H 0.498590 0.650860 -0.057700 0.115 Uiso 1 1 calc R U . . .
C11A C 0.3374(3) 0.6470(2) 0.04949(12) 0.0548(10) Uani 1 1 d . . . . .
H11C H 0.305652 0.603444 0.028384 0.066 Uiso 1 1 calc R U . . .
H11D H 0.317062 0.628322 0.071938 0.066 Uiso 1 1 calc R U . . .
C12A C 0.3028(3) 0.7671(2) 0.08169(12) 0.0524(10) Uani 1 1 d . . . . .
C13A C 0.3141(3) 0.7194(2) 0.04858(12) 0.0528(10) Uani 1 1 d . . . . .
C14A C 0.3049(3) 0.7402(2) 0.01609(13) 0.0568(11) Uani 1 1 d . . . . .
H14A H 0.312014 0.707455 -0.005952 0.068 Uiso 1 1 calc R U . . .
C15A C 0.2852(3) 0.8083(3) 0.01427(13) 0.0634(12) Uani 1 1 d . . . . .
C16A C 0.2739(3) 0.8539(2) 0.04707(13) 0.0612(12) Uani 1 1 d . . . . .
H16A H 0.259727 0.899661 0.046552 0.073 Uiso 1 1 calc R U . . .
C17A C 0.2824(3) 0.8352(2) 0.08051(13) 0.0564(11) Uani 1 1 d . . . . .
C18A C 0.2778(3) 0.8313(3) -0.02242(14) 0.0722(12) Uani 1 1 d D U . . .
C19A C 0.2695(8) 0.9121(5) -0.0178(3) 0.085(3) Uani 0.559(8) 1 d D U P E 1
H19G H 0.319302 0.953254 -0.002591 0.128 Uiso 0.559(8) 1 calc R U P E 1
H19H H 0.267023 0.924708 -0.041856 0.128 Uiso 0.559(8) 1 calc R U P E 1
H19I H 0.216778 0.910896 -0.006109 0.128 Uiso 0.559(8) 1 calc R U P E 1
C20A C 0.3608(6) 0.8350(6) -0.0416(3) 0.087(3) Uani 0.559(8) 1 d D U P E 1
H20G H 0.367521 0.782940 -0.044866 0.130 Uiso 0.559(8) 1 calc R U P E 1
H20H H 0.356805 0.847622 -0.065509 0.130 Uiso 0.559(8) 1 calc R U P E 1
H20I H 0.410559 0.876709 -0.026562 0.130 Uiso 0.559(8) 1 calc R U P E 1
C21A C 0.2025(6) 0.7625(6) -0.0460(2) 0.086(3) Uani 0.559(8) 1 d D U P E 1
H21G H 0.211660 0.711818 -0.047947 0.128 Uiso 0.559(8) 1 calc R U P E 1
H21H H 0.148728 0.758984 -0.034724 0.128 Uiso 0.559(8) 1 calc R U P E 1
H21I H 0.198973 0.772796 -0.070471 0.128 Uiso 0.559(8) 1 calc R U P E 1
C19Y C 0.3445(9) 0.9151(6) -0.0222(4) 0.102(5) Uani 0.441(8) 1 d D U P E 2
H19J H 0.340700 0.953355 -0.000309 0.154 Uiso 0.441(8) 1 calc R U P E 2
H19K H 0.402350 0.912906 -0.021978 0.154 Uiso 0.441(8) 1 calc R U P E 2
H19L H 0.333074 0.932344 -0.044029 0.154 Uiso 0.441(8) 1 calc R U P E 2
C20Y C 0.2867(9) 0.7749(7) -0.0566(3) 0.089(4) Uani 0.441(8) 1 d D U P E 2
H20J H 0.244964 0.720727 -0.057740 0.133 Uiso 0.441(8) 1 calc R U P E 2
H20K H 0.275732 0.793496 -0.078181 0.133 Uiso 0.441(8) 1 calc R U P E 2
H20L H 0.345008 0.774058 -0.056130 0.133 Uiso 0.441(8) 1 calc R U P E 2
C21Y C 0.1874(7) 0.8382(9) -0.0294(4) 0.096(4) Uani 0.441(8) 1 d D U P E 2
H21J H 0.176811 0.874137 -0.008181 0.144 Uiso 0.441(8) 1 calc R U P E 2
H21K H 0.187319 0.859836 -0.051161 0.144 Uiso 0.441(8) 1 calc R U P E 2
H21L H 0.142022 0.784936 -0.033039 0.144 Uiso 0.441(8) 1 calc R U P E 2
C22A C 0.2713(3) 0.8883(2) 0.11549(12) 0.0591(11) Uani 1 1 d . . . . .
H22C H 0.256731 0.856649 0.134594 0.071 Uiso 1 1 calc R U . . .
H22D H 0.222431 0.904915 0.111201 0.071 Uiso 1 1 calc R U . . .
C23A C 0.4149(3) 0.9636(2) 0.15384(12) 0.0561(11) Uani 1 1 d . . . . .
C24A C 0.3511(3) 0.9630(2) 0.12940(12) 0.0579(11) Uani 1 1 d . . . . .
C25A C 0.3623(3) 1.0331(2) 0.11740(13) 0.0607(11) Uani 1 1 d . . . . .
H25A H 0.319049 1.032917 0.100861 0.073 Uiso 1 1 calc R U . . .
C26A C 0.4344(3) 1.1036(2) 0.12870(13) 0.0640(12) Uani 1 1 d . . . . .
C27A C 0.4948(3) 1.1017(3) 0.15369(14) 0.0660(12) Uani 1 1 d . . . . .
H27A H 0.543311 1.149348 0.162526 0.079 Uiso 1 1 calc R U . . .
C28A C 0.4875(3) 1.0334(2) 0.16645(13) 0.0600(11) Uani 1 1 d . . . . .
C29A C 0.4441(3) 1.1762(3) 0.11272(15) 0.0728(14) Uani 1 1 d . . . . .
C30A C 0.4376(4) 1.1509(3) 0.07069(16) 0.1001(19) Uani 1 1 d . . . . .
H30G H 0.478219 1.124031 0.063196 0.150 Uiso 1 1 calc R U . . .
H30H H 0.451505 1.198618 0.060382 0.150 Uiso 1 1 calc R U . . .
H30I H 0.378990 1.114056 0.061778 0.150 Uiso 1 1 calc R U . . .
C31A C 0.3737(4) 1.2091(3) 0.12449(18) 0.0967(18) Uani 1 1 d . . . . .
H31G H 0.317483 1.168898 0.114170 0.145 Uiso 1 1 calc R U . . .
H31H H 0.383451 1.258108 0.115632 0.145 Uiso 1 1 calc R U . . .
H31I H 0.374884 1.221325 0.151206 0.145 Uiso 1 1 calc R U . . .
C32A C 0.5313(3) 1.2451(3) 0.12496(15) 0.0772(14) Uani 1 1 d . . . . .
H32G H 0.535405 1.265211 0.151469 0.116 Uiso 1 1 calc R U . . .
H32H H 0.535983 1.288597 0.112662 0.116 Uiso 1 1 calc R U . . .
H32I H 0.577921 1.225264 0.118541 0.116 Uiso 1 1 calc R U . . .
C33A C 0.5555(3) 1.0326(3) 0.19213(14) 0.0680(13) Uani 1 1 d . . . . .
H33C H 0.611736 1.067811 0.185989 0.082 Uiso 1 1 calc R U . . .
H33D H 0.555930 0.977383 0.187065 0.082 Uiso 1 1 calc R U . . .
C34A C 0.4767(3) 1.0265(3) 0.25070(14) 0.0641(12) Uani 1 1 d . . . . .
C35A C 0.5502(3) 1.0584(2) 0.23342(14) 0.0627(12) Uani 1 1 d . . . . .
C36A C 0.6234(3) 1.1137(3) 0.25538(17) 0.0777(15) Uani 1 1 d . . . . .
H36A H 0.674891 1.134700 0.243975 0.093 Uiso 1 1 calc R U . . .
C37A C 0.6245(4) 1.1399(3) 0.29358(18) 0.0842(16) Uani 1 1 d . . . . .
C38A C 0.5497(4) 1.1119(3) 0.30838(16) 0.0779(14) Uani 1 1 d . . . . .
H38A H 0.547644 1.130834 0.333788 0.093 Uiso 1 1 calc R U . . .
C39A C 0.4738(3) 1.0556(3) 0.28810(15) 0.0709(13) Uani 1 1 d . . . . .
C40A C 0.7092(4) 1.1942(4) 0.3159(2) 0.1176(19) Uani 1 1 d D U . . .
C41A C 0.7400(5) 1.2764(4) 0.3066(3) 0.136(3) Uani 0.789(9) 1 d D U P F 1
H41D H 0.694835 1.299169 0.310513 0.205 Uiso 0.789(9) 1 calc R U P F 1
H41E H 0.791805 1.311976 0.322436 0.205 Uiso 0.789(9) 1 calc R U P F 1
H41F H 0.753295 1.271196 0.281035 0.205 Uiso 0.789(9) 1 calc R U P F 1
C42A C 0.6932(7) 1.2110(9) 0.3583(3) 0.197(6) Uani 0.789(9) 1 d D U P F 1
H42D H 0.648717 1.234684 0.361936 0.295 Uiso 0.789(9) 1 calc R U P F 1
H42E H 0.674286 1.160422 0.366450 0.295 Uiso 0.789(9) 1 calc R U P F 1
H42F H 0.746707 1.248284 0.372407 0.295 Uiso 0.789(9) 1 calc R U P F 1
C43A C 0.7768(6) 1.1582(6) 0.3103(3) 0.119(3) Uani 0.789(9) 1 d D U P F 1
H43D H 0.755854 1.105349 0.316334 0.178 Uiso 0.789(9) 1 calc R U P F 1
H43E H 0.790259 1.152451 0.284652 0.178 Uiso 0.789(9) 1 calc R U P F 1
H43F H 0.828769 1.193231 0.326053 0.178 Uiso 0.789(9) 1 calc R U P F 1
C41Y C 0.734(3) 1.2683(18) 0.3446(10) 0.174(11) Uani 0.211(9) 1 d D U P F 2
H41G H 0.795713 1.285576 0.352363 0.262 Uiso 0.211(9) 1 calc R U P F 2
H41H H 0.724135 1.310439 0.335098 0.262 Uiso 0.211(9) 1 calc R U P F 2
H41I H 0.700509 1.258224 0.365561 0.262 Uiso 0.211(9) 1 calc R U P F 2
C42Y C 0.718(2) 1.1285(16) 0.3388(9) 0.139(9) Uani 0.211(9) 1 d D U P F 2
H42G H 0.702116 1.075705 0.322166 0.209 Uiso 0.211(9) 1 calc R U P F 2
H42H H 0.777071 1.145985 0.349229 0.209 Uiso 0.211(9) 1 calc R U P F 2
H42I H 0.678945 1.125080 0.358472 0.209 Uiso 0.211(9) 1 calc R U P F 2
C43Y C 0.7779(17) 1.181(2) 0.2894(7) 0.114(8) Uani 0.211(9) 1 d D U P F 2
H43G H 0.752096 1.129411 0.271768 0.171 Uiso 0.211(9) 1 calc R U P F 2
H43H H 0.797297 1.224422 0.276241 0.171 Uiso 0.211(9) 1 calc R U P F 2
H43I H 0.827025 1.180521 0.303507 0.171 Uiso 0.211(9) 1 calc R U P F 2
C44A C 0.3934(3) 1.0246(3) 0.30764(14) 0.0773(14) Uani 1 1 d . . . . .
H44C H 0.385488 1.070529 0.324481 0.093 Uiso 1 1 calc R U . . .
H44D H 0.343058 0.999417 0.289411 0.093 Uiso 1 1 calc R U . . .
C45A C 0.3702(3) 0.8818(3) 0.31254(12) 0.0595(11) Uani 1 1 d . . . . .
C46A C 0.3964(3) 0.9649(3) 0.32888(13) 0.0695(13) Uani 1 1 d . . . . .
C47A C 0.4262(3) 0.9898(3) 0.36560(14) 0.0792(15) Uani 1 1 d . . . . .
H47A H 0.442497 1.045008 0.377047 0.095 Uiso 1 1 calc R U . . .
C48A C 0.4332(3) 0.9372(4) 0.38620(13) 0.0780(14) Uani 1 1 d . . . . .
C49A C 0.4052(3) 0.8565(3) 0.36912(12) 0.0699(13) Uani 1 1 d . . . . .
H49A H 0.408179 0.819295 0.382910 0.084 Uiso 1 1 calc R U . . .
C50A C 0.3733(3) 0.8278(3) 0.33314(12) 0.0617(12) Uani 1 1 d . . . . .
C51A C 0.4675(4) 0.9690(4) 0.42654(15) 0.0969(19) Uani 1 1 d . . . . .
C52A C 0.4071(5) 1.0071(6) 0.44694(17) 0.159(4) Uani 1 1 d . . . . .
H52G H 0.427708 1.027310 0.472838 0.239 Uiso 1 1 calc R U . . .
H52H H 0.348864 0.966606 0.444549 0.239 Uiso 1 1 calc R U . . .
H52I H 0.406083 1.051584 0.436421 0.239 Uiso 1 1 calc R U . . .
C53A C 0.5561(4) 1.0343(4) 0.43048(16) 0.1030(19) Uani 1 1 d . . . . .
H53G H 0.596940 1.011322 0.418799 0.155 Uiso 1 1 calc R U . . .
H53H H 0.574895 1.056978 0.456461 0.155 Uiso 1 1 calc R U . . .
H53I H 0.553750 1.076685 0.418738 0.155 Uiso 1 1 calc R U . . .
C54A C 0.4731(6) 0.9037(5) 0.44454(18) 0.165(4) Uani 1 1 d . . . . .
H54G H 0.513405 0.880799 0.432281 0.247 Uiso 1 1 calc R U . . .
H54H H 0.416155 0.861509 0.442597 0.247 Uiso 1 1 calc R U . . .
H54I H 0.493475 0.926734 0.470359 0.247 Uiso 1 1 calc R U . . .
C55A C 0.3371(3) 0.7382(3) 0.31614(13) 0.0648(12) Uani 1 1 d . . . . .
H55C H 0.276612 0.715855 0.321985 0.078 Uiso 1 1 calc R U . . .
H55D H 0.337231 0.730497 0.289254 0.078 Uiso 1 1 calc R U . . .
C56A C 0.4513(3) 0.6779(2) 0.30844(11) 0.0547(10) Uani 1 1 d . . . . .
C57A C 0.3856(3) 0.6914(3) 0.32864(12) 0.0613(11) Uani 1 1 d . . . . .
C58A C 0.3669(3) 0.6598(3) 0.35965(13) 0.0675(12) Uani 1 1 d . . . . .
H58A H 0.321007 0.667077 0.372997 0.081 Uiso 1 1 calc R U . . .
C59A C 0.4127(3) 0.6181(3) 0.37196(12) 0.0678(13) Uani 1 1 d . . . . .
C60A C 0.4786(3) 0.6080(3) 0.35195(12) 0.0615(11) Uani 1 1 d . . . . .
H60A H 0.511019 0.580097 0.359976 0.074 Uiso 1 1 calc R U . . .
C61A C 0.4996(3) 0.6372(2) 0.32017(11) 0.0574(11) Uani 1 1 d . . . . .
C62A C 0.3899(3) 0.5854(4) 0.40662(14) 0.0833(16) Uani 1 1 d . . . . .
C63A C 0.4282(5) 0.6571(5) 0.43995(16) 0.125(2) Uani 1 1 d . . . . .
H63G H 0.490951 0.679504 0.439675 0.187 Uiso 1 1 calc R U . . .
H63H H 0.413294 0.638502 0.462579 0.187 Uiso 1 1 calc R U . . .
H63I H 0.404698 0.698646 0.438616 0.187 Uiso 1 1 calc R U . . .
C64A C 0.4308(4) 0.5233(4) 0.40964(16) 0.0967(18) Uani 1 1 d . . . . .
H64G H 0.411745 0.479135 0.387935 0.145 Uiso 1 1 calc R U . . .
H64H H 0.412977 0.502231 0.431501 0.145 Uiso 1 1 calc R U . . .
H64I H 0.493540 0.548956 0.411398 0.145 Uiso 1 1 calc R U . . .
C65A C 0.2923(4) 0.5451(6) 0.4069(2) 0.177(5) Uani 1 1 d . . . . .
H65G H 0.265565 0.585347 0.408411 0.265 Uiso 1 1 calc R U . . .
H65H H 0.279290 0.520433 0.428061 0.265 Uiso 1 1 calc R U . . .
H65I H 0.269568 0.503613 0.384412 0.265 Uiso 1 1 calc R U . . .
C66A C 0.5727(3) 0.6249(2) 0.29963(11) 0.0560(11) Uani 1 1 d . . . . .
H66C H 0.616971 0.625251 0.317322 0.067 Uiso 1 1 calc R U . . .
H66D H 0.599174 0.670633 0.287883 0.067 Uiso 1 1 calc R U . . .
C67A C 0.5277(2) 0.5446(2) 0.23382(12) 0.0503(10) Uani 1 1 d . . . . .
C68A C 0.5471(3) 0.5475(2) 0.27056(12) 0.0543(10) Uani 1 1 d . . . . .
C69A C 0.5430(3) 0.4768(3) 0.28011(12) 0.0591(11) Uani 1 1 d . . . . .
H69A H 0.556670 0.478436 0.304910 0.071 Uiso 1 1 calc R U . . .
C70A C 0.5198(3) 0.4037(3) 0.25491(13) 0.0604(11) Uani 1 1 d . . . . .
C71A C 0.5044(3) 0.4051(2) 0.21884(12) 0.0551(11) Uani 1 1 d . . . . .
H71A H 0.491098 0.356401 0.200956 0.066 Uiso 1 1 calc R U . . .
C72A C 0.5073(2) 0.4735(2) 0.20718(11) 0.0495(10) Uani 1 1 d . . . . .
C73A C 0.5129(4) 0.3265(3) 0.26585(14) 0.0810(14) Uani 1 1 d D U . . .
C74A C 0.5336(6) 0.3380(5) 0.30703(18) 0.080(2) Uani 0.745(11) 1 d D U P G 1
H74G H 0.590791 0.379385 0.314512 0.120 Uiso 0.745(11) 1 calc R U P G 1
H74H H 0.490588 0.354686 0.320605 0.120 Uiso 0.745(11) 1 calc R U P G 1
H74I H 0.532584 0.287310 0.312199 0.120 Uiso 0.745(11) 1 calc R U P G 1
C75A C 0.4266(7) 0.2641(6) 0.2532(4) 0.156(6) Uani 0.745(11) 1 d D U P G 1
H75G H 0.422669 0.214426 0.260388 0.235 Uiso 0.745(11) 1 calc R U P G 1
H75H H 0.382338 0.282847 0.264401 0.235 Uiso 0.745(11) 1 calc R U P G 1
H75I H 0.417871 0.253941 0.226576 0.235 Uiso 0.745(11) 1 calc R U P G 1
C76A C 0.5844(8) 0.2988(6) 0.2464(3) 0.122(4) Uani 0.745(11) 1 d D U P G 1
H76G H 0.641208 0.340178 0.254815 0.183 Uiso 0.745(11) 1 calc R U P G 1
H76H H 0.581796 0.248372 0.252371 0.183 Uiso 0.745(11) 1 calc R U P G 1
H76I H 0.574705 0.290784 0.219874 0.183 Uiso 0.745(11) 1 calc R U P G 1
C74Y C 0.5923(14) 0.3352(15) 0.2896(9) 0.125(10) Uani 0.255(11) 1 d D U P G 2
H74D H 0.584426 0.283706 0.295846 0.187 Uiso 0.255(11) 1 calc R U P G 2
H74E H 0.643502 0.351138 0.276063 0.187 Uiso 0.255(11) 1 calc R U P G 2
H74F H 0.599456 0.376161 0.312059 0.187 Uiso 0.255(11) 1 calc R U P G 2
C75Y C 0.4314(13) 0.2994(12) 0.2862(7) 0.091(7) Uani 0.255(11) 1 d D U P G 2
H75D H 0.425872 0.249517 0.293512 0.136 Uiso 0.255(11) 1 calc R U P G 2
H75E H 0.435412 0.341190 0.307985 0.136 Uiso 0.255(11) 1 calc R U P G 2
H75F H 0.380966 0.290359 0.270095 0.136 Uiso 0.255(11) 1 calc R U P G 2
C76Y C 0.505(2) 0.2557(10) 0.2333(5) 0.098(7) Uani 0.255(11) 1 d D U P G 2
H76D H 0.500523 0.208219 0.242497 0.148 Uiso 0.255(11) 1 calc R U P G 2
H76E H 0.452753 0.243678 0.217425 0.148 Uiso 0.255(11) 1 calc R U P G 2
H76F H 0.555223 0.270418 0.219283 0.148 Uiso 0.255(11) 1 calc R U P G 2
C77A C 0.4879(3) 0.4696(2) 0.16749(11) 0.0523(10) Uani 1 1 d . . . . .
H77C H 0.439759 0.488527 0.165417 0.063 Uiso 1 1 calc R U . . .
H77D H 0.468370 0.412803 0.154031 0.063 Uiso 1 1 calc R U . . .
C78A C 0.5662(3) 0.5912(2) 0.14186(11) 0.0494(10) Uani 1 1 d . . . . .
C79A C 0.5632(3) 0.5187(2) 0.14923(10) 0.0478(10) Uani 1 1 d . . . . .
C80A C 0.6287(3) 0.4907(2) 0.13842(11) 0.0527(10) Uani 1 1 d . . . . .
H80A H 0.627251 0.441785 0.143902 0.063 Uiso 1 1 calc R U . . .
C81A C 0.6959(3) 0.5315(2) 0.11994(11) 0.0521(10) Uani 1 1 d . . . . .
C82A C 0.6962(3) 0.6031(2) 0.11274(11) 0.0542(10) Uani 1 1 d . . . . .
H82A H 0.741767 0.632074 0.100113 0.065 Uiso 1 1 calc R U . . .
C83A C 0.6331(3) 0.6341(2) 0.12316(11) 0.0499(10) Uani 1 1 d . . . . .
C84A C 0.7658(3) 0.4987(3) 0.10633(12) 0.0603(11) Uani 1 1 d . . . . .
C85A C 0.7689(4) 0.4305(4) 0.1255(2) 0.116(2) Uani 1 1 d . . . . .
H85D H 0.815879 0.413078 0.116691 0.174 Uiso 1 1 calc R U . . .
H85E H 0.714184 0.384817 0.119592 0.174 Uiso 1 1 calc R U . . .
H85F H 0.778421 0.451229 0.151979 0.174 Uiso 1 1 calc R U . . .
C86A C 0.7446(4) 0.4589(4) 0.06686(17) 0.118(2) Uani 1 1 d . . . . .
H86D H 0.740392 0.497706 0.053106 0.177 Uiso 1 1 calc R U . . .
H86E H 0.689475 0.413796 0.063710 0.177 Uiso 1 1 calc R U . . .
H86F H 0.789809 0.439186 0.057795 0.177 Uiso 1 1 calc R U . . .
C87A C 0.8511(4) 0.5631(4) 0.1119(3) 0.163(4) Uani 1 1 d . . . . .
H87D H 0.895659 0.539507 0.108858 0.244 Uiso 1 1 calc R U . . .
H87E H 0.858818 0.596534 0.136675 0.244 Uiso 1 1 calc R U . . .
H87F H 0.855653 0.596216 0.094037 0.244 Uiso 1 1 calc R U . . .
C88A C 0.6326(3) 0.7091(2) 0.11166(11) 0.0525(10) Uani 1 1 d . . . . .
H88C H 0.613926 0.742142 0.131826 0.063 Uiso 1 1 calc R U . . .
H88D H 0.691659 0.741232 0.107016 0.063 Uiso 1 1 calc R U . . .
O20 O 0.36750(18) 0.73082(17) 0.18090(8) 0.0667(8) Uani 1 1 d D U . . .
S4 S 0.27234(8) 0.67449(8) 0.17739(4) 0.0638(5) Uani 0.857(3) 1 d D U P H 1
C89A C 0.2736(3) 0.5811(3) 0.15391(14) 0.0830(15) Uani 1 1 d D U . . .
H89D H 0.215036 0.541056 0.150415 0.124 Uiso 0.857(3) 1 calc R U P H 1
H89E H 0.296118 0.585865 0.130058 0.124 Uiso 0.857(3) 1 calc R U P H 1
H89F H 0.310450 0.564303 0.168177 0.124 Uiso 0.857(3) 1 calc R U P H 1
H89G H 0.247928 0.528731 0.160276 0.124 Uiso 0.143(3) 1 calc R U P H 2
H89H H 0.228123 0.596444 0.144911 0.124 Uiso 0.143(3) 1 calc R U P H 2
H89I H 0.313041 0.577754 0.134846 0.124 Uiso 0.143(3) 1 calc R U P H 2
C90A C 0.2552(3) 0.6564(3) 0.22124(13) 0.0851(15) Uani 1 1 d D U . . .
H90D H 0.195614 0.620599 0.221689 0.128 Uiso 0.857(3) 1 calc R U P H 1
H90E H 0.294338 0.631065 0.227727 0.128 Uiso 0.857(3) 1 calc R U P H 1
H90F H 0.266177 0.707279 0.238853 0.128 Uiso 0.857(3) 1 calc R U P H 1
H90G H 0.235246 0.606289 0.229865 0.128 Uiso 0.143(3) 1 calc R U P H 2
H90H H 0.275790 0.702115 0.242235 0.128 Uiso 0.143(3) 1 calc R U P H 2
H90I H 0.207662 0.660038 0.207303 0.128 Uiso 0.143(3) 1 calc R U P H 2
S4X S 0.3338(5) 0.6575(4) 0.1950(2) 0.067(3) Uani 0.143(3) 1 d D U P H 2
O21 O 0.53871(19) 0.82577(16) 0.17989(8) 0.0632(8) Uani 1 1 d D U . . .
S5 S 0.54477(8) 0.79401(7) 0.21386(3) 0.0684(3) Uani 1 1 d D U . . .
C91A C 0.5469(3) 0.8721(3) 0.25102(13) 0.0748(13) Uani 1 1 d D U . . .
H91D H 0.592076 0.922230 0.248671 0.112 Uiso 1 1 calc R U . . .
H91E H 0.558584 0.858637 0.273943 0.112 Uiso 1 1 calc R U . . .
H91F H 0.491075 0.878582 0.251058 0.112 Uiso 1 1 calc R U . . .
C92A C 0.6507(3) 0.7991(4) 0.21774(15) 0.0888(16) Uani 1 1 d D U . . .
H92D H 0.659497 0.759580 0.197690 0.133 Uiso 1 1 calc R U . . .
H92E H 0.662508 0.787621 0.241142 0.133 Uiso 1 1 calc R U . . .
H92F H 0.689809 0.853071 0.216576 0.133 Uiso 1 1 calc R U . . .
O22 O 0.50636(19) 0.85974(15) 0.10625(8) 0.0610(7) Uani 1 1 d D U . . .
S6 S 0.49809(17) 0.87710(15) 0.06916(7) 0.0788(10) Uani 0.589(5) 1 d D U P I 1
C93A C 0.5885(5) 0.8628(4) 0.04690(18) 0.126(3) Uani 1 1 d D U . . .
H93D H 0.587887 0.873041 0.022319 0.189 Uiso 0.589(5) 1 calc R U P I 1
H93E H 0.641995 0.900059 0.061100 0.189 Uiso 0.589(5) 1 calc R U P I 1
H93F H 0.585006 0.807473 0.045173 0.189 Uiso 0.589(5) 1 calc R U P I 1
H93G H 0.624135 0.898307 0.032086 0.189 Uiso 0.411(5) 1 calc R U P I 2
H93H H 0.620679 0.832805 0.055066 0.189 Uiso 0.411(5) 1 calc R U P I 2
H93I H 0.535937 0.825100 0.032238 0.189 Uiso 0.411(5) 1 calc R U P I 2
C94A C 0.5374(8) 0.9823(5) 0.0762(3) 0.102(4) Uani 0.589(5) 1 d D U P I 1
H94D H 0.533732 0.997566 0.052927 0.153 Uiso 0.589(5) 1 calc R U P I 1
H94E H 0.502949 1.003923 0.093432 0.153 Uiso 0.589(5) 1 calc R U P I 1
H94F H 0.597529 1.004171 0.086297 0.153 Uiso 0.589(5) 1 calc R U P I 1
S6X S 0.5612(3) 0.9211(2) 0.08555(11) 0.0902(16) Uani 0.411(5) 1 d D U P I 2
C94Y C 0.4866(9) 0.9359(9) 0.0579(4) 0.097(4) Uani 0.411(5) 1 d D U P I 2
H94G H 0.517034 0.974963 0.043559 0.145 Uiso 0.411(5) 1 calc R U P I 2
H94H H 0.452638 0.884836 0.041364 0.145 Uiso 0.411(5) 1 calc R U P I 2
H94I H 0.448287 0.956196 0.073272 0.145 Uiso 0.411(5) 1 calc R U P I 2
N1 N 0.9944(10) 1.2312(6) 0.4673(3) 0.280(6) Uani 1 1 d D U . . .
C95 C 0.9643(8) 1.1938(5) 0.4389(2) 0.166(4) Uani 1 1 d D U . . .
C96 C 0.9261(6) 1.1490(5) 0.4050(2) 0.140(3) Uani 1 1 d D U . . .
H96A H 0.874799 1.103780 0.407847 0.210 Uiso 1 1 calc R U . . .
H96B H 0.966644 1.128501 0.391412 0.210 Uiso 1 1 calc R U . . .
H96C H 0.909440 1.182637 0.391549 0.210 Uiso 1 1 calc R U . . .
N2 N 0.7944(8) 0.9318(9) 0.0963(3) 0.249(5) Uani 1 1 d D U . . .
C97 C 0.7676(8) 0.9455(8) 0.1245(4) 0.190(4) Uani 1 1 d D U . . .
C98 C 0.7323(6) 0.9638(6) 0.1588(3) 0.186(4) Uani 1 1 d D U . . .
H98A H 0.747307 1.021989 0.166581 0.279 Uiso 1 1 calc R U . . .
H98B H 0.755905 0.944724 0.177371 0.279 Uiso 1 1 calc R U . . .
H98C H 0.669538 0.937153 0.155828 0.279 Uiso 1 1 calc R U . . .
N3 N 0.2196(4) 0.7511(5) 0.4175(2) 0.140(2) Uani 1 1 d D U . . .
C99 C 0.2079(4) 0.7953(5) 0.4027(2) 0.107(2) Uani 1 1 d D U . . .
C100 C 0.1908(4) 0.8500(4) 0.38359(17) 0.1079(19) Uani 1 1 d D U . . .
H10G H 0.136751 0.821903 0.368098 0.162 Uiso 1 1 calc R U . . .
H10H H 0.237898 0.869581 0.368350 0.162 Uiso 1 1 calc R U . . .
H10I H 0.186049 0.895510 0.401371 0.162 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O2 1.997(3) . ?
Sc1 O1 2.071(3) . ?
Sc1 O9 2.092(3) . ?
Sc1 O11 2.113(3) . ?
Sc1 O3 2.115(3) . ?
Sc1 O10 2.176(3) . ?
O1 C1 1.340(5) . ?
O2 C78 1.337(5) . ?
O3 C67 1.351(5) . ?
O4 C56 1.370(5) . ?
O4 H4 0.8400 . ?
O5 C45 1.378(5) . ?
O5 H5 0.8400 . ?
O6 C34 1.372(5) . ?
O6 H6 0.8400 . ?
O7 C23 1.333(6) . ?
O7 H7 0.8400 . ?
O8 C12 1.372(6) . ?
O8 H8 0.8400 . ?
C1 C2 1.395(6) . ?
C1 C6 1.412(6) . ?
C2 C3 1.394(6) . ?
C2 C88 1.538(5) . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 C7 1.526(6) . ?
C5 C6 1.386(6) . ?
C5 H5B 0.9500 . ?
C6 C11 1.516(6) . ?
C7 C8 1.523(6) . ?
C7 C9 1.541(6) . ?
C7 C10 1.554(6) . ?
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(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.386(6) . ?
C12 C17 1.407(7) . ?
C13 C14 1.388(6) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(8) . ?
C15 C18 1.540(8) . ?
C16 C17 1.400(8) . ?
C16 H16B 0.9500 . ?
C17 C22 1.496(7) . ?
C18 C20 1.421(12) . ?
C18 C20X 1.428(15) . ?
C18 C19X 1.527(14) . ?
C18 C21 1.588(11) . ?
C18 C21X 1.620(13) . ?
C18 C19 1.631(11) . ?
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 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.504(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.374(7) . ?
C23 C24 1.408(8) . ?
C24 C25 1.469(9) . ?
C25 C26 1.379(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.461(10) . ?
C26 C29 1.500(19) . ?
C26 C29X 1.62(3) . ?
C27 C28 1.396(8) . ?
C27 H27 0.9500 . ?
C28 C33 1.529(7) . ?
C29 C30 1.545(13) . ?
C29 C32 1.607(13) . ?
C29 C31 1.656(15) . ?
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 . ?
C29X C30X 1.540(14) . ?
C29X C32X 1.592(15) . ?
C29X C31X 1.612(17) . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.511(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.394(7) . ?
C34 C39 1.402(7) . ?
C35 C36 1.377(7) . ?
C36 C37 1.402(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(7) . ?
C37 C40 1.526(7) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.510(7) . ?
C40 C43 1.473(9) . ?
C40 C42 1.533(9) . ?
C40 C41 1.540(9) . ?
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 1.519(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.385(7) . ?
C45 C50 1.388(7) . ?
C46 C47 1.402(7) . ?
C47 C48 1.382(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(7) . ?
C48 C51 1.536(7) . ?
C49 C50 1.392(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.519(7) . ?
C51 C53X 1.479(12) . ?
C51 C53 1.490(11) . ?
C51 C54 1.494(11) . ?
C51 C52X 1.523(11) . ?
C51 C52 1.613(10) . ?
C51 C54X 1.617(12) . ?
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 . ?
C52X H52D 0.9800 . ?
C52X H52E 0.9800 . ?
C52X H52F 0.9800 . ?
C53X H53D 0.9800 . ?
C53X H53E 0.9800 . ?
C53X H53F 0.9800 . ?
C54X H54D 0.9800 . ?
C54X H54E 0.9800 . ?
C54X H54F 0.9800 . ?
C55 C57 1.532(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.385(6) . ?
C56 C57 1.399(6) . ?
C57 C58 1.399(7) . ?
C58 C59 1.391(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(7) . ?
C59 C62 1.524(7) . ?
C60 C61 1.386(6) . ?
C60 H60 0.9500 . ?
C61 C66 1.515(6) . ?
C62 C64X 1.482(12) . ?
C62 C64 1.483(10) . ?
C62 C65X 1.500(10) . ?
C62 C63 1.508(9) . ?
C62 C65 1.621(9) . ?
C62 C63X 1.631(11) . ?
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 . ?
C63X H63D 0.9800 . ?
C63X H63E 0.9800 . ?
C63X H63F 0.9800 . ?
C64X H64D 0.9800 . ?
C64X H64E 0.9800 . ?
C64X H64F 0.9800 . ?
C65X H65D 0.9800 . ?
C65X H65E 0.9800 . ?
C65X H65F 0.9800 . ?
C66 C68 1.529(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.411(6) . ?
C67 C68 1.416(6) . ?
C68 C69 1.376(6) . ?
C69 C70 1.400(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.399(7) . ?
C70 C73 1.528(7) . ?
C71 C72 1.372(6) . ?
C71 H71 0.9500 . ?
C72 C77 1.531(6) . ?
C73 C74 1.502(9) . ?
C73 C75 1.502(8) . ?
C73 C76 1.560(10) . ?
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 1.507(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.405(6) . ?
C78 C79 1.428(6) . ?
C79 C80 1.369(6) . ?
C80 C81 1.393(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(6) . ?
C81 C84 1.521(7) . ?
C82 C83 1.393(6) . ?
C82 H82 0.9500 . ?
C83 C88 1.521(6) . ?
C84 C86 1.540(7) . ?
C84 C85 1.544(7) . ?
C84 C87 1.546(8) . ?
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 . ?
O9 S1 1.518(3) . ?
S1 C89 1.766(5) . ?
S1 C90 1.773(6) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O10 S2 1.529(3) . ?
S2 C92 1.756(5) . ?
S2 C91 1.764(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O11 S3 1.535(3) . ?
S3 C93 1.729(6) . ?
S3 C94 1.780(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
Sc2 O13 2.002(3) . ?
Sc2 O14 2.071(3) . ?
Sc2 O20 2.097(3) . ?
Sc2 O12 2.108(3) . ?
Sc2 O22 2.115(3) . ?
Sc2 O21 2.155(3) . ?
O12 C1A 1.361(5) . ?
O13 C12A 1.334(5) . ?
O14 C23A 1.365(5) . ?
O15 C34A 1.379(5) . ?
O15 H15 0.8400 . ?
O16 C45A 1.369(5) . ?
O16 H16 0.8400 . ?
O17 C56A 1.367(5) . ?
O17 H17 0.8400 . ?
O18 C67A 1.381(4) . ?
O18 H18 0.8400 . ?
O19 C78A 1.372(4) . ?
O19 H19 0.8400 . ?
C1A C6A 1.391(5) . ?
C1A C2A 1.401(6) . ?
C2A C3A 1.395(6) . ?
C2A C88A 1.506(5) . ?
C3A C4A 1.397(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.397(6) . ?
C4A C7A 1.524(6) . ?
C5A C6A 1.390(6) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.539(6) . ?
C7A C9A 1.535(6) . ?
C7A C8A 1.539(6) . ?
C7A C10A 1.539(6) . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C13A 1.514(5) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C17A 1.412(6) . ?
C12A C13A 1.417(6) . ?
C13A C14A 1.374(6) . ?
C14A C15A 1.409(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.391(6) . ?
C15A C18A 1.539(6) . ?
C16A C17A 1.387(6) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.516(6) . ?
C18A C19A 1.507(8) . ?
C18A C20Y 1.515(11) . ?
C18A C21A 1.536(9) . ?
C18A C19Y 1.538(10) . ?
C18A C20A 1.549(9) . ?
C18A C21Y 1.585(10) . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C19Y H19J 0.9800 . ?
C19Y H19K 0.9800 . ?
C19Y H19L 0.9800 . ?
C20Y H20J 0.9800 . ?
C20Y H20K 0.9800 . ?
C20Y H20L 0.9800 . ?
C21Y H21J 0.9800 . ?
C21Y H21K 0.9800 . ?
C21Y H21L 0.9800 . ?
C22A C24A 1.525(6) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.401(6) . ?
C23A C28A 1.404(6) . ?
C24A C25A 1.395(6) . ?
C25A C26A 1.401(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.390(6) . ?
C26A C29A 1.524(6) . ?
C27A C28A 1.395(6) . ?
C27A H27A 0.9500 . ?
C28A C33A 1.495(6) . ?
C29A C31A 1.527(7) . ?
C29A C32A 1.540(6) . ?
C29A C30A 1.542(7) . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C31A H31G 0.9800 . ?
C31A H31H 0.9800 . ?
C31A H31I 0.9800 . ?
C32A H32G 0.9800 . ?
C32A H32H 0.9800 . ?
C32A H32I 0.9800 . ?
C33A C35A 1.536(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.385(6) . ?
C34A C39A 1.402(7) . ?
C35A C36A 1.403(6) . ?
C36A C37A 1.413(7) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.340(7) . ?
C37A C40A 1.530(8) . ?
C38A C39A 1.410(7) . ?
C38A H38A 0.9500 . ?
C39A C44A 1.515(7) . ?
C40A C41Y 1.470(16) . ?
C40A C43A 1.491(9) . ?
C40A C41A 1.520(9) . ?
C40A C43Y 1.571(16) . ?
C40A C42A 1.598(12) . ?
C40A C42Y 1.658(19) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C41Y H41G 0.9800 . ?
C41Y H41H 0.9800 . ?
C41Y H41I 0.9800 . ?
C42Y H42G 0.9800 . ?
C42Y H42H 0.9800 . ?
C42Y H42I 0.9800 . ?
C43Y H43G 0.9800 . ?
C43Y H43H 0.9800 . ?
C43Y H43I 0.9800 . ?
C44A C46A 1.493(7) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C50A 1.388(6) . ?
C45A C46A 1.420(6) . ?
C46A C47A 1.390(7) . ?
C47A C48A 1.387(7) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.387(7) . ?
C48A C51A 1.535(7) . ?
C49A C50A 1.374(6) . ?
C49A H49A 0.9500 . ?
C50A C55A 1.522(6) . ?
C51A C54A 1.518(9) . ?
C51A C53A 1.518(8) . ?
C51A C52A 1.539(9) . ?
C52A H52G 0.9800 . ?
C52A H52H 0.9800 . ?
C52A H52I 0.9800 . ?
C53A H53G 0.9800 . ?
C53A H53H 0.9800 . ?
C53A H53I 0.9800 . ?
C54A H54G 0.9800 . ?
C54A H54H 0.9800 . ?
C54A H54I 0.9800 . ?
C55A C57A 1.504(6) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.399(6) . ?
C56A C61A 1.399(6) . ?
C57A C58A 1.392(6) . ?
C58A C59A 1.393(6) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.377(6) . ?
C59A C62A 1.535(6) . ?
C60A C61A 1.402(6) . ?
C60A H60A 0.9500 . ?
C61A C66A 1.504(6) . ?
C62A C65A 1.532(8) . ?
C62A C64A 1.541(8) . ?
C62A C63A 1.554(9) . ?
C63A H63G 0.9800 . ?
C63A H63H 0.9800 . ?
C63A H63I 0.9800 . ?
C64A H64G 0.9800 . ?
C64A H64H 0.9800 . ?
C64A H64I 0.9800 . ?
C65A H65G 0.9800 . ?
C65A H65H 0.9800 . ?
C65A H65I 0.9800 . ?
C66A C68A 1.518(6) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C72A 1.397(5) . ?
C67A C68A 1.402(6) . ?
C68A C69A 1.391(6) . ?
C69A C70A 1.392(6) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.385(6) . ?
C70A C73A 1.517(6) . ?
C71A C72A 1.394(5) . ?
C71A H71A 0.9500 . ?
C72A C77A 1.507(5) . ?
C73A C75A 1.486(9) . ?
C73A C75Y 1.537(15) . ?
C73A C74Y 1.537(14) . ?
C73A C74A 1.538(7) . ?
C73A C76Y 1.551(13) . ?
C73A C76A 1.578(9) . ?
C74A H74G 0.9800 . ?
C74A H74H 0.9800 . ?
C74A H74I 0.9800 . ?
C75A H75G 0.9800 . ?
C75A H75H 0.9800 . ?
C75A H75I 0.9800 . ?
C76A H76G 0.9800 . ?
C76A H76H 0.9800 . ?
C76A H76I 0.9800 . ?
C74Y H74D 0.9800 . ?
C74Y H74E 0.9800 . ?
C74Y H74F 0.9800 . ?
C75Y H75D 0.9800 . ?
C75Y H75E 0.9800 . ?
C75Y H75F 0.9800 . ?
C76Y H76D 0.9800 . ?
C76Y H76E 0.9800 . ?
C76Y H76F 0.9800 . ?
C77A C79A 1.520(5) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A C79A 1.393(5) . ?
C78A C83A 1.400(5) . ?
C79A C80A 1.391(5) . ?
C80A C81A 1.385(6) . ?
C80A H80A 0.9500 . ?
C81A C82A 1.387(6) . ?
C81A C84A 1.536(6) . ?
C82A C83A 1.385(6) . ?
C82A H82A 0.9500 . ?
C83A C88A 1.522(5) . ?
C84A C87A 1.470(7) . ?
C84A C86A 1.490(7) . ?
C84A C85A 1.577(7) . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
O20 S4X 1.468(8) . ?
O20 S4 1.543(3) . ?
S4 C90A 1.750(5) . ?
S4 C89A 1.759(5) . ?
C89A S4X 1.856(8) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C89A H89G 0.9800 . ?
C89A H89H 0.9800 . ?
C89A H89I 0.9800 . ?
C90A S4X 1.638(9) . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C90A H90G 0.9800 . ?
C90A H90H 0.9800 . ?
C90A H90I 0.9800 . ?
O21 S5 1.524(3) . ?
S5 C92A 1.742(5) . ?
S5 C91A 1.767(5) . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
O22 S6 1.507(3) . ?
O22 S6X 1.527(4) . ?
S6 C94A 1.758(8) . ?
S6 C93A 1.800(6) . ?
C93A S6X 1.776(7) . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C93A H93G 0.9800 . ?
C93A H93H 0.9800 . ?
C93A H93I 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
S6X C94Y 1.748(11) . ?
C94Y H94G 0.9800 . ?
C94Y H94H 0.9800 . ?
C94Y H94I 0.9800 . ?
N1 C95 1.145(9) . ?
C95 C96 1.375(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N2 C97 1.163(11) . ?
C97 C98 1.443(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N3 C99 1.138(8) . ?
C99 C100 1.448(9) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?

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 91.90(11) . . ?
O2 Sc1 O9 101.37(12) . . ?
O1 Sc1 O9 87.65(11) . . ?
O2 Sc1 O11 85.76(11) . . ?
O1 Sc1 O11 96.64(12) . . ?
O9 Sc1 O11 171.59(12) . . ?
O2 Sc1 O3 89.63(11) . . ?
O1 Sc1 O3 173.26(12) . . ?
O9 Sc1 O3 85.61(11) . . ?
O11 Sc1 O3 90.02(12) . . ?
O2 Sc1 O10 167.62(12) . . ?
O1 Sc1 O10 90.43(11) . . ?
O9 Sc1 O10 90.87(11) . . ?
O11 Sc1 O10 81.89(11) . . ?
O3 Sc1 O10 89.48(11) . . ?
C1 O1 Sc1 133.1(3) . . ?
C78 O2 Sc1 120.7(2) . . ?
C67 O3 Sc1 128.8(3) . . ?
C56 O4 H4 109.5 . . ?
C45 O5 H5 109.5 . . ?
C34 O6 H6 109.5 . . ?
C23 O7 H7 109.5 . . ?
C12 O8 H8 109.5 . . ?
O1 C1 C2 122.4(4) . . ?
O1 C1 C6 118.8(4) . . ?
C2 C1 C6 118.8(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C88 118.8(4) . . ?
C1 C2 C88 121.3(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 C7 124.4(4) . . ?
C3 C4 C7 119.1(4) . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5B 118.3 . . ?
C6 C5 H5B 118.3 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C11 121.1(4) . . ?
C1 C6 C11 119.6(4) . . ?
C8 C7 C4 109.9(4) . . ?
C8 C7 C9 108.5(4) . . ?
C4 C7 C9 112.2(4) . . ?
C8 C7 C10 111.4(4) . . ?
C4 C7 C10 108.4(4) . . ?
C9 C7 C10 106.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 116.2(4) . . ?
C13 C11 H11A 108.2 . . ?
C6 C11 H11A 108.2 . . ?
C13 C11 H11B 108.2 . . ?
C6 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
O8 C12 C13 123.9(4) . . ?
O8 C12 C17 116.0(5) . . ?
C13 C12 C17 120.1(5) . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 C11 121.9(4) . . ?
C14 C13 C11 119.3(4) . . ?
C15 C14 C13 123.7(5) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 115.9(5) . . ?
C14 C15 C18 122.5(6) . . ?
C16 C15 C18 121.5(6) . . ?
C15 C16 C17 123.6(5) . . ?
C15 C16 H16B 118.2 . . ?
C17 C16 H16B 118.2 . . ?
C16 C17 C12 117.7(5) . . ?
C16 C17 C22 121.4(5) . . ?
C12 C17 C22 120.8(5) . . ?
C20X C18 C19X 122.8(14) . . ?
C20 C18 C15 113.1(8) . . ?
C20X C18 C15 107.9(9) . . ?
C19X C18 C15 102.6(9) . . ?
C20 C18 C21 115.6(9) . . ?
C15 C18 C21 107.4(7) . . ?
C20X C18 C21X 110.6(12) . . ?
C19X C18 C21X 103.6(13) . . ?
C15 C18 C21X 108.3(9) . . ?
C20 C18 C19 109.1(10) . . ?
C15 C18 C19 112.0(6) . . ?
C21 C18 C19 98.8(8) . . ?
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 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 112.6(5) . . ?
C17 C22 H22A 109.1 . . ?
C24 C22 H22A 109.1 . . ?
C17 C22 H22B 109.1 . . ?
C24 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O7 C23 C28 116.8(5) . . ?
O7 C23 C24 120.7(5) . . ?
C28 C23 C24 122.5(5) . . ?
C23 C24 C25 117.4(5) . . ?
C23 C24 C22 123.8(5) . . ?
C25 C24 C22 117.6(6) . . ?
C26 C25 C24 121.8(7) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 115.2(6) . . ?
C25 C26 C29 127.5(8) . . ?
C27 C26 C29 116.0(8) . . ?
C25 C26 C29X 120.0(10) . . ?
C27 C26 C29X 121.9(9) . . ?
C28 C27 C26 124.3(6) . . ?
C28 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C23 C28 C27 117.3(6) . . ?
C23 C28 C33 121.1(5) . . ?
C27 C28 C33 121.0(5) . . ?
C26 C29 C30 110.3(11) . . ?
C26 C29 C32 106.3(13) . . ?
C30 C29 C32 124.0(16) . . ?
C26 C29 C31 112.4(12) . . ?
C30 C29 C31 99.5(11) . . ?
C32 C29 C31 103.9(12) . . ?
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 . . ?
C30X C29X C32X 112.2(17) . . ?
C30X C29X C31X 107.3(16) . . ?
C32X C29X C31X 111.2(15) . . ?
C30X C29X C26 112.6(16) . . ?
C32X C29X C26 116.2(15) . . ?
C31X C29X C26 95.8(17) . . ?
C29X C30X H30D 109.5 . . ?
C29X C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29X C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29X C31X H31D 109.5 . . ?
C29X C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29X C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29X C32X H32D 109.5 . . ?
C29X C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29X C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C35 C33 C28 111.6(4) . . ?
C35 C33 H33A 109.3 . . ?
C28 C33 H33A 109.3 . . ?
C35 C33 H33B 109.3 . . ?
C28 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O6 C34 C35 116.4(4) . . ?
O6 C34 C39 122.6(5) . . ?
C35 C34 C39 120.9(5) . . ?
C36 C35 C34 118.5(5) . . ?
C36 C35 C33 121.1(5) . . ?
C34 C35 C33 120.0(5) . . ?
C35 C36 C37 122.1(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 117.1(5) . . ?
C38 C37 C40 122.8(5) . . ?
C36 C37 C40 120.0(5) . . ?
C39 C38 C37 123.3(5) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C34 117.9(5) . . ?
C38 C39 C44 120.5(5) . . ?
C34 C39 C44 121.5(5) . . ?
C43 C40 C37 112.3(6) . . ?
C43 C40 C42 109.3(6) . . ?
C37 C40 C42 112.4(5) . . ?
C43 C40 C41 111.9(7) . . ?
C37 C40 C41 107.9(5) . . ?
C42 C40 C41 102.7(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C46 114.8(4) . . ?
C39 C44 H44A 108.6 . . ?
C46 C44 H44A 108.6 . . ?
C39 C44 H44B 108.6 . . ?
C46 C44 H44B 108.6 . . ?
H44A C44 H44B 107.5 . . ?
O5 C45 C46 116.1(4) . . ?
O5 C45 C50 123.0(5) . . ?
C46 C45 C50 120.8(5) . . ?
C45 C46 C47 118.3(5) . . ?
C45 C46 C44 122.6(5) . . ?
C47 C46 C44 119.1(5) . . ?
C48 C47 C46 122.8(5) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C49 C48 C47 116.6(5) . . ?
C49 C48 C51 121.5(5) . . ?
C47 C48 C51 121.9(5) . . ?
C48 C49 C50 123.1(5) . . ?
C48 C49 H49 118.4 . . ?
C50 C49 H49 118.4 . . ?
C45 C50 C49 118.4(5) . . ?
C45 C50 C55 121.8(4) . . ?
C49 C50 C55 119.9(5) . . ?
C53 C51 C54 119.7(10) . . ?
C53X C51 C52X 118.4(11) . . ?
C53X C51 C48 109.7(8) . . ?
C53 C51 C48 108.5(7) . . ?
C54 C51 C48 108.1(7) . . ?
C52X C51 C48 110.8(8) . . ?
C53 C51 C52 105.7(8) . . ?
C54 C51 C52 104.4(8) . . ?
C48 C51 C52 110.2(6) . . ?
C53X C51 C54X 106.5(8) . . ?
C52X C51 C54X 100.2(10) . . ?
C48 C51 C54X 110.7(7) . . ?
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 . . ?
C51 C52X H52D 109.5 . . ?
C51 C52X H52E 109.5 . . ?
H52D C52X H52E 109.5 . . ?
C51 C52X H52F 109.5 . . ?
H52D C52X H52F 109.5 . . ?
H52E C52X H52F 109.5 . . ?
C51 C53X H53D 109.5 . . ?
C51 C53X H53E 109.5 . . ?
H53D C53X H53E 109.5 . . ?
C51 C53X H53F 109.5 . . ?
H53D C53X H53F 109.5 . . ?
H53E C53X H53F 109.5 . . ?
C51 C54X H54D 109.5 . . ?
C51 C54X H54E 109.5 . . ?
H54D C54X H54E 109.5 . . ?
C51 C54X H54F 109.5 . . ?
H54D C54X H54F 109.5 . . ?
H54E C54X H54F 109.5 . . ?
C50 C55 C57 114.4(4) . . ?
C50 C55 H55A 108.7 . . ?
C57 C55 H55A 108.7 . . ?
C50 C55 H55B 108.7 . . ?
C57 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
O4 C56 C61 122.7(4) . . ?
O4 C56 C57 116.8(4) . . ?
C61 C56 C57 120.4(4) . . ?
C56 C57 C58 118.9(5) . . ?
C56 C57 C55 120.8(4) . . ?
C58 C57 C55 120.2(4) . . ?
C59 C58 C57 121.9(5) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 117.0(5) . . ?
C58 C59 C62 120.8(5) . . ?
C60 C59 C62 122.2(5) . . ?
C61 C60 C59 122.9(5) . . ?
C61 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
C56 C61 C60 118.9(4) . . ?
C56 C61 C66 121.3(4) . . ?
C60 C61 C66 119.7(5) . . ?
C64X C62 C65X 118.3(9) . . ?
C64 C62 C63 115.0(8) . . ?
C64X C62 C59 108.8(7) . . ?
C64 C62 C59 110.9(6) . . ?
C65X C62 C59 112.5(6) . . ?
C63 C62 C59 109.1(6) . . ?
C64 C62 C65 106.6(7) . . ?
C63 C62 C65 104.7(7) . . ?
C59 C62 C65 110.5(5) . . ?
C64X C62 C63X 104.3(8) . . ?
C65X C62 C63X 101.3(9) . . ?
C59 C62 C63X 111.0(6) . . ?
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 . . ?
C62 C63X H63D 109.5 . . ?
C62 C63X H63E 109.5 . . ?
H63D C63X H63E 109.5 . . ?
C62 C63X H63F 109.5 . . ?
H63D C63X H63F 109.5 . . ?
H63E C63X H63F 109.5 . . ?
C62 C64X H64D 109.5 . . ?
C62 C64X H64E 109.5 . . ?
H64D C64X H64E 109.5 . . ?
C62 C64X H64F 109.5 . . ?
H64D C64X H64F 109.5 . . ?
H64E C64X H64F 109.5 . . ?
C62 C65X H65D 109.5 . . ?
C62 C65X H65E 109.5 . . ?
H65D C65X H65E 109.5 . . ?
C62 C65X H65F 109.5 . . ?
H65D C65X H65F 109.5 . . ?
H65E C65X H65F 109.5 . . ?
C61 C66 C68 111.7(4) . . ?
C61 C66 H66A 109.3 . . ?
C68 C66 H66A 109.3 . . ?
C61 C66 H66B 109.3 . . ?
C68 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
O3 C67 C72 122.1(4) . . ?
O3 C67 C68 119.6(4) . . ?
C72 C67 C68 118.3(4) . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 C66 119.9(4) . . ?
C67 C68 C66 120.3(4) . . ?
C68 C69 C70 122.8(5) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 H69 118.6 . . ?
C71 C70 C69 116.2(5) . . ?
C71 C70 C73 123.2(5) . . ?
C69 C70 C73 120.6(5) . . ?
C72 C71 C70 123.0(4) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 C72 C67 119.9(4) . . ?
C71 C72 C77 119.3(4) . . ?
C67 C72 C77 120.9(4) . . ?
C74 C73 C75 109.9(6) . . ?
C74 C73 C70 110.9(5) . . ?
C75 C73 C70 113.5(5) . . ?
C74 C73 C76 105.0(6) . . ?
C75 C73 C76 107.7(6) . . ?
C70 C73 C76 109.3(5) . . ?
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 . . ?
C79 C77 C72 115.4(4) . . ?
C79 C77 H77A 108.4 . . ?
C72 C77 H77A 108.4 . . ?
C79 C77 H77B 108.4 . . ?
C72 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
O2 C78 C83 120.9(4) . . ?
O2 C78 C79 120.2(4) . . ?
C83 C78 C79 118.9(4) . . ?
C80 C79 C78 118.8(4) . . ?
C80 C79 C77 122.7(4) . . ?
C78 C79 C77 118.5(4) . . ?
C79 C80 C81 124.0(5) . . ?
C79 C80 H80 118.0 . . ?
C81 C80 H80 118.0 . . ?
C80 C81 C82 116.2(4) . . ?
C80 C81 C84 120.4(5) . . ?
C82 C81 C84 123.4(5) . . ?
C83 C82 C81 122.8(5) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C82 C83 C78 119.2(4) . . ?
C82 C83 C88 120.7(4) . . ?
C78 C83 C88 120.0(4) . . ?
C81 C84 C86 110.1(5) . . ?
C81 C84 C85 109.9(4) . . ?
C86 C84 C85 109.6(5) . . ?
C81 C84 C87 112.2(4) . . ?
C86 C84 C87 107.1(4) . . ?
C85 C84 C87 108.0(5) . . ?
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 . . ?
C83 C88 C2 112.9(3) . . ?
C83 C88 H88A 109.0 . . ?
C2 C88 H88A 109.0 . . ?
C83 C88 H88B 109.0 . . ?
C2 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
S1 O9 Sc1 166.07(19) . . ?
O9 S1 C89 107.5(2) . . ?
O9 S1 C90 105.2(2) . . ?
C89 S1 C90 97.7(3) . . ?
S1 C89 H89A 109.5 . . ?
S1 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
S1 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
S1 C90 H90A 109.5 . . ?
S1 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
S1 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
S2 O10 Sc1 127.92(17) . . ?
O10 S2 C92 104.6(2) . . ?
O10 S2 C91 105.2(2) . . ?
C92 S2 C91 98.5(3) . . ?
S2 C91 H91A 109.5 . . ?
S2 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
S2 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
S2 C92 H92A 109.5 . . ?
S2 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
S2 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
S3 O11 Sc1 127.54(18) . . ?
O11 S3 C93 103.8(2) . . ?
O11 S3 C94 105.5(2) . . ?
C93 S3 C94 99.8(3) . . ?
S3 C93 H93A 109.5 . . ?
S3 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
S3 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
S3 C94 H94A 109.5 . . ?
S3 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
S3 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O13 Sc2 O14 91.29(11) . . ?
O13 Sc2 O20 86.33(12) . . ?
O14 Sc2 O20 93.35(11) . . ?
O13 Sc2 O12 90.11(11) . . ?
O14 Sc2 O12 175.12(11) . . ?
O20 Sc2 O12 91.40(11) . . ?
O13 Sc2 O22 101.28(12) . . ?
O14 Sc2 O22 88.69(11) . . ?
O20 Sc2 O22 172.09(12) . . ?
O12 Sc2 O22 86.46(11) . . ?
O13 Sc2 O21 167.57(12) . . ?
O14 Sc2 O21 91.05(11) . . ?
O20 Sc2 O21 81.35(11) . . ?
O12 Sc2 O21 88.58(11) . . ?
O22 Sc2 O21 90.98(11) . . ?
C1A O12 Sc2 130.1(2) . . ?
C12A O13 Sc2 121.1(2) . . ?
C23A O14 Sc2 129.6(2) . . ?
C34A O15 H15 109.5 . . ?
C45A O16 H16 109.5 . . ?
C56A O17 H17 109.5 . . ?
C67A O18 H18 109.5 . . ?
C78A O19 H19 109.5 . . ?
O12 C1A C6A 121.5(4) . . ?
O12 C1A C2A 119.0(4) . . ?
C6A C1A C2A 119.4(4) . . ?
C3A C2A C1A 119.5(4) . . ?
C3A C2A C88A 119.6(4) . . ?
C1A C2A C88A 120.8(4) . . ?
C2A C3A C4A 122.4(4) . . ?
C2A C3A H3A 118.8 . . ?
C4A C3A H3A 118.8 . . ?
C3A C4A C5A 116.3(4) . . ?
C3A C4A C7A 119.9(4) . . ?
C5A C4A C7A 123.9(4) . . ?
C6A C5A C4A 122.9(4) . . ?
C6A C5A H5A 118.6 . . ?
C4A C5A H5A 118.6 . . ?
C5A C6A C1A 119.5(4) . . ?
C5A C6A C11A 118.4(4) . . ?
C1A C6A C11A 122.0(4) . . ?
C4A C7A C9A 109.6(4) . . ?
C4A C7A C8A 109.3(4) . . ?
C9A C7A C8A 108.3(4) . . ?
C4A C7A C10A 112.6(4) . . ?
C9A C7A C10A 107.5(4) . . ?
C8A C7A C10A 109.6(4) . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7A C9A H9D 109.5 . . ?
C7A C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7A C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C13A C11A C6A 116.1(3) . . ?
C13A C11A H11C 108.3 . . ?
C6A C11A H11C 108.3 . . ?
C13A C11A H11D 108.3 . . ?
C6A C11A H11D 108.3 . . ?
H11C C11A H11D 107.4 . . ?
O13 C12A C17A 120.6(4) . . ?
O13 C12A C13A 120.4(4) . . ?
C17A C12A C13A 119.0(4) . . ?
C14A C13A C12A 119.5(4) . . ?
C14A C13A C11A 120.8(4) . . ?
C12A C13A C11A 119.6(4) . . ?
C13A C14A C15A 122.4(4) . . ?
C13A C14A H14A 118.8 . . ?
C15A C14A H14A 118.8 . . ?
C16A C15A C14A 117.1(4) . . ?
C16A C15A C18A 121.7(4) . . ?
C14A C15A C18A 121.2(4) . . ?
C17A C16A C15A 122.6(4) . . ?
C17A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
C16A C17A C12A 119.4(4) . . ?
C16A C17A C22A 120.3(4) . . ?
C12A C17A C22A 120.3(4) . . ?
C19A C18A C21A 113.4(7) . . ?
C20Y C18A C19Y 107.1(8) . . ?
C19A C18A C15A 112.7(5) . . ?
C20Y C18A C15A 117.2(6) . . ?
C21A C18A C15A 107.1(5) . . ?
C19Y C18A C15A 110.6(6) . . ?
C19A C18A C20A 108.1(6) . . ?
C21A C18A C20A 107.5(6) . . ?
C15A C18A C20A 107.8(5) . . ?
C20Y C18A C21Y 104.5(8) . . ?
C19Y C18A C21Y 105.1(8) . . ?
C15A C18A C21Y 111.3(6) . . ?
C18A C19A H19G 109.5 . . ?
C18A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C18A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C18A C20A H20G 109.5 . . ?
C18A C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C18A C20A H20I 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C18A C21A H21G 109.5 . . ?
C18A C21A H21H 109.5 . . ?
H21G C21A H21H 109.5 . . ?
C18A C21A H21I 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C18A C19Y H19J 109.5 . . ?
C18A C19Y H19K 109.5 . . ?
H19J C19Y H19K 109.5 . . ?
C18A C19Y H19L 109.5 . . ?
H19J C19Y H19L 109.5 . . ?
H19K C19Y H19L 109.5 . . ?
C18A C20Y H20J 109.5 . . ?
C18A C20Y H20K 109.5 . . ?
H20J C20Y H20K 109.5 . . ?
C18A C20Y H20L 109.5 . . ?
H20J C20Y H20L 109.5 . . ?
H20K C20Y H20L 109.5 . . ?
C18A C21Y H21J 109.5 . . ?
C18A C21Y H21K 109.5 . . ?
H21J C21Y H21K 109.5 . . ?
C18A C21Y H21L 109.5 . . ?
H21J C21Y H21L 109.5 . . ?
H21K C21Y H21L 109.5 . . ?
C17A C22A C24A 113.3(3) . . ?
C17A C22A H22C 108.9 . . ?
C24A C22A H22C 108.9 . . ?
C17A C22A H22D 108.9 . . ?
C24A C22A H22D 108.9 . . ?
H22C C22A H22D 107.7 . . ?
O14 C23A C24A 120.8(4) . . ?
O14 C23A C28A 118.4(4) . . ?
C24A C23A C28A 120.8(4) . . ?
C25A C24A C23A 118.4(4) . . ?
C25A C24A C22A 119.8(4) . . ?
C23A C24A C22A 121.8(4) . . ?
C24A C25A C26A 122.8(4) . . ?
C24A C25A H25A 118.6 . . ?
C26A C25A H25A 118.6 . . ?
C27A C26A C25A 116.6(4) . . ?
C27A C26A C29A 123.9(4) . . ?
C25A C26A C29A 119.5(4) . . ?
C26A C27A C28A 123.3(4) . . ?
C26A C27A H27A 118.4 . . ?
C28A C27A H27A 118.4 . . ?
C27A C28A C23A 118.2(4) . . ?
C27A C28A C33A 121.8(4) . . ?
C23A C28A C33A 120.0(4) . . ?
C26A C29A C31A 110.5(4) . . ?
C26A C29A C32A 112.6(4) . . ?
C31A C29A C32A 107.5(4) . . ?
C26A C29A C30A 109.2(4) . . ?
C31A C29A C30A 109.4(5) . . ?
C32A C29A C30A 107.6(4) . . ?
C29A C30A H30G 109.5 . . ?
C29A C30A H30H 109.5 . . ?
H30G C30A H30H 109.5 . . ?
C29A C30A H30I 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C29A C31A H31G 109.5 . . ?
C29A C31A H31H 109.5 . . ?
H31G C31A H31H 109.5 . . ?
C29A C31A H31I 109.5 . . ?
H31G C31A H31I 109.5 . . ?
H31H C31A H31I 109.5 . . ?
C29A C32A H32G 109.5 . . ?
C29A C32A H32H 109.5 . . ?
H32G C32A H32H 109.5 . . ?
C29A C32A H32I 109.5 . . ?
H32G C32A H32I 109.5 . . ?
H32H C32A H32I 109.5 . . ?
C28A C33A C35A 118.8(4) . . ?
C28A C33A H33C 107.6 . . ?
C35A C33A H33C 107.6 . . ?
C28A C33A H33D 107.6 . . ?
C35A C33A H33D 107.6 . . ?
H33C C33A H33D 107.1 . . ?
O15 C34A C35A 124.4(4) . . ?
O15 C34A C39A 115.1(4) . . ?
C35A C34A C39A 120.4(4) . . ?
C34A C35A C36A 117.5(5) . . ?
C34A C35A C33A 122.8(4) . . ?
C36A C35A C33A 119.6(5) . . ?
C35A C36A C37A 123.3(5) . . ?
C35A C36A H36A 118.4 . . ?
C37A C36A H36A 118.4 . . ?
C38A C37A C36A 116.5(5) . . ?
C38A C37A C40A 123.6(6) . . ?
C36A C37A C40A 119.8(6) . . ?
C37A C38A C39A 123.2(6) . . ?
C37A C38A H38A 118.4 . . ?
C39A C38A H38A 118.4 . . ?
C34A C39A C38A 118.7(5) . . ?
C34A C39A C44A 121.9(4) . . ?
C38A C39A C44A 119.3(5) . . ?
C43A C40A C41A 110.6(7) . . ?
C41Y C40A C37A 134(2) . . ?
C43A C40A C37A 112.0(6) . . ?
C41A C40A C37A 110.2(5) . . ?
C41Y C40A C43Y 118(2) . . ?
C37A C40A C43Y 102.2(13) . . ?
C43A C40A C42A 109.6(8) . . ?
C41A C40A C42A 104.7(8) . . ?
C37A C40A C42A 109.5(6) . . ?
C41Y C40A C42Y 101.8(17) . . ?
C37A C40A C42Y 97.0(10) . . ?
C43Y C40A C42Y 92.3(14) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C40A C41Y H41G 109.5 . . ?
C40A C41Y H41H 109.5 . . ?
H41G C41Y H41H 109.5 . . ?
C40A C41Y H41I 109.5 . . ?
H41G C41Y H41I 109.5 . . ?
H41H C41Y H41I 109.5 . . ?
C40A C42Y H42G 109.5 . . ?
C40A C42Y H42H 109.5 . . ?
H42G C42Y H42H 109.5 . . ?
C40A C42Y H42I 109.5 . . ?
H42G C42Y H42I 109.5 . . ?
H42H C42Y H42I 109.5 . . ?
C40A C43Y H43G 109.5 . . ?
C40A C43Y H43H 109.5 . . ?
H43G C43Y H43H 109.5 . . ?
C40A C43Y H43I 109.5 . . ?
H43G C43Y H43I 109.5 . . ?
H43H C43Y H43I 109.5 . . ?
C46A C44A C39A 113.1(4) . . ?
C46A C44A H44C 109.0 . . ?
C39A C44A H44C 109.0 . . ?
C46A C44A H44D 109.0 . . ?
C39A C44A H44D 109.0 . . ?
H44C C44A H44D 107.8 . . ?
O16 C45A C50A 119.2(4) . . ?
O16 C45A C46A 120.4(4) . . ?
C50A C45A C46A 120.3(4) . . ?
C47A C46A C45A 117.8(5) . . ?
C47A C46A C44A 120.4(5) . . ?
C45A C46A C44A 121.8(4) . . ?
C48A C47A C46A 122.6(5) . . ?
C48A C47A H47A 118.7 . . ?
C46A C47A H47A 118.7 . . ?
C49A C48A C47A 117.2(5) . . ?
C49A C48A C51A 123.0(5) . . ?
C47A C48A C51A 119.8(5) . . ?
C50A C49A C48A 123.0(5) . . ?
C50A C49A H49A 118.5 . . ?
C48A C49A H49A 118.5 . . ?
C49A C50A C45A 119.0(4) . . ?
C49A C50A C55A 121.4(4) . . ?
C45A C50A C55A 119.6(4) . . ?
C54A C51A C53A 108.4(6) . . ?
C54A C51A C48A 112.7(5) . . ?
C53A C51A C48A 110.6(5) . . ?
C54A C51A C52A 109.1(7) . . ?
C53A C51A C52A 107.4(6) . . ?
C48A C51A C52A 108.4(5) . . ?
C51A C52A H52G 109.5 . . ?
C51A C52A H52H 109.5 . . ?
H52G C52A H52H 109.5 . . ?
C51A C52A H52I 109.5 . . ?
H52G C52A H52I 109.5 . . ?
H52H C52A H52I 109.5 . . ?
C51A C53A H53G 109.5 . . ?
C51A C53A H53H 109.5 . . ?
H53G C53A H53H 109.5 . . ?
C51A C53A H53I 109.5 . . ?
H53G C53A H53I 109.5 . . ?
H53H C53A H53I 109.5 . . ?
C51A C54A H54G 109.5 . . ?
C51A C54A H54H 109.5 . . ?
H54G C54A H54H 109.5 . . ?
C51A C54A H54I 109.5 . . ?
H54G C54A H54I 109.5 . . ?
H54H C54A H54I 109.5 . . ?
C57A C55A C50A 114.5(4) . . ?
C57A C55A H55C 108.6 . . ?
C50A C55A H55C 108.6 . . ?
C57A C55A H55D 108.6 . . ?
C50A C55A H55D 108.6 . . ?
H55C C55A H55D 107.6 . . ?
O17 C56A C57A 117.0(4) . . ?
O17 C56A C61A 122.3(4) . . ?
C57A C56A C61A 120.7(4) . . ?
C58A C57A C56A 118.1(4) . . ?
C58A C57A C55A 122.4(4) . . ?
C56A C57A C55A 119.5(4) . . ?
C57A C58A C59A 122.9(4) . . ?
C57A C58A H58A 118.6 . . ?
C59A C58A H58A 118.6 . . ?
C60A C59A C58A 117.4(4) . . ?
C60A C59A C62A 122.1(4) . . ?
C58A C59A C62A 120.5(4) . . ?
C59A C60A C61A 122.4(4) . . ?
C59A C60A H60A 118.8 . . ?
C61A C60A H60A 118.8 . . ?
C56A C61A C60A 118.4(4) . . ?
C56A C61A C66A 121.6(4) . . ?
C60A C61A C66A 120.0(4) . . ?
C65A C62A C59A 110.7(4) . . ?
C65A C62A C64A 108.0(5) . . ?
C59A C62A C64A 111.7(4) . . ?
C65A C62A C63A 111.7(6) . . ?
C59A C62A C63A 107.5(5) . . ?
C64A C62A C63A 107.2(5) . . ?
C62A C63A H63G 109.5 . . ?
C62A C63A H63H 109.5 . . ?
H63G C63A H63H 109.5 . . ?
C62A C63A H63I 109.5 . . ?
H63G C63A H63I 109.5 . . ?
H63H C63A H63I 109.5 . . ?
C62A C64A H64G 109.5 . . ?
C62A C64A H64H 109.5 . . ?
H64G C64A H64H 109.5 . . ?
C62A C64A H64I 109.5 . . ?
H64G C64A H64I 109.5 . . ?
H64H C64A H64I 109.5 . . ?
C62A C65A H65G 109.5 . . ?
C62A C65A H65H 109.5 . . ?
H65G C65A H65H 109.5 . . ?
C62A C65A H65I 109.5 . . ?
H65G C65A H65I 109.5 . . ?
H65H C65A H65I 109.5 . . ?
C61A C66A C68A 114.4(3) . . ?
C61A C66A H66C 108.7 . . ?
C68A C66A H66C 108.7 . . ?
C61A C66A H66D 108.7 . . ?
C68A C66A H66D 108.7 . . ?
H66C C66A H66D 107.6 . . ?
O18 C67A C72A 122.2(4) . . ?
O18 C67A C68A 116.4(4) . . ?
C72A C67A C68A 121.3(4) . . ?
C69A C68A C67A 118.2(4) . . ?
C69A C68A C66A 119.8(4) . . ?
C67A C68A C66A 122.1(4) . . ?
C68A C69A C70A 122.8(4) . . ?
C68A C69A H69A 118.6 . . ?
C70A C69A H69A 118.6 . . ?
C71A C70A C69A 116.4(4) . . ?
C71A C70A C73A 121.2(4) . . ?
C69A C70A C73A 122.4(4) . . ?
C70A C71A C72A 124.0(4) . . ?
C70A C71A H71A 118.0 . . ?
C72A C71A H71A 118.0 . . ?
C71A C72A C67A 117.2(4) . . ?
C71A C72A C77A 120.7(4) . . ?
C67A C72A C77A 122.1(3) . . ?
C75A C73A C70A 109.9(5) . . ?
C70A C73A C75Y 108.2(8) . . ?
C70A C73A C74Y 113.0(9) . . ?
C75Y C73A C74Y 110.4(13) . . ?
C75A C73A C74A 111.4(6) . . ?
C70A C73A C74A 113.1(4) . . ?
C70A C73A C76Y 114.3(8) . . ?
C75Y C73A C76Y 106.5(12) . . ?
C74Y C73A C76Y 104.1(15) . . ?
C75A C73A C76A 109.9(7) . . ?
C70A C73A C76A 106.6(5) . . ?
C74A C73A C76A 105.8(5) . . ?
C73A C74A H74G 109.5 . . ?
C73A C74A H74H 109.5 . . ?
H74G C74A H74H 109.5 . . ?
C73A C74A H74I 109.5 . . ?
H74G C74A H74I 109.5 . . ?
H74H C74A H74I 109.5 . . ?
C73A C75A H75G 109.5 . . ?
C73A C75A H75H 109.5 . . ?
H75G C75A H75H 109.5 . . ?
C73A C75A H75I 109.5 . . ?
H75G C75A H75I 109.5 . . ?
H75H C75A H75I 109.5 . . ?
C73A C76A H76G 109.5 . . ?
C73A C76A H76H 109.5 . . ?
H76G C76A H76H 109.5 . . ?
C73A C76A H76I 109.5 . . ?
H76G C76A H76I 109.5 . . ?
H76H C76A H76I 109.5 . . ?
C73A C74Y H74D 109.5 . . ?
C73A C74Y H74E 109.5 . . ?
H74D C74Y H74E 109.5 . . ?
C73A C74Y H74F 109.5 . . ?
H74D C74Y H74F 109.5 . . ?
H74E C74Y H74F 109.5 . . ?
C73A C75Y H75D 109.5 . . ?
C73A C75Y H75E 109.5 . . ?
H75D C75Y H75E 109.5 . . ?
C73A C75Y H75F 109.5 . . ?
H75D C75Y H75F 109.5 . . ?
H75E C75Y H75F 109.5 . . ?
C73A C76Y H76D 109.5 . . ?
C73A C76Y H76E 109.5 . . ?
H76D C76Y H76E 109.5 . . ?
C73A C76Y H76F 109.5 . . ?
H76D C76Y H76F 109.5 . . ?
H76E C76Y H76F 109.5 . . ?
C72A C77A C79A 114.6(3) . . ?
C72A C77A H77C 108.6 . . ?
C79A C77A H77C 108.6 . . ?
C72A C77A H77D 108.6 . . ?
C79A C77A H77D 108.6 . . ?
H77C C77A H77D 107.6 . . ?
O19 C78A C79A 117.2(4) . . ?
O19 C78A C83A 122.3(3) . . ?
C79A C78A C83A 120.5(4) . . ?
C80A C79A C78A 118.8(4) . . ?
C80A C79A C77A 120.6(3) . . ?
C78A C79A C77A 120.6(4) . . ?
C81A C80A C79A 122.3(4) . . ?
C81A C80A H80A 118.9 . . ?
C79A C80A H80A 118.9 . . ?
C80A C81A C82A 117.2(4) . . ?
C80A C81A C84A 122.4(4) . . ?
C82A C81A C84A 120.4(4) . . ?
C83A C82A C81A 122.9(4) . . ?
C83A C82A H82A 118.6 . . ?
C81A C82A H82A 118.6 . . ?
C82A C83A C78A 118.3(4) . . ?
C82A C83A C88A 120.5(4) . . ?
C78A C83A C88A 121.0(4) . . ?
C87A C84A C86A 110.3(6) . . ?
C87A C84A C81A 111.1(4) . . ?
C86A C84A C81A 109.0(4) . . ?
C87A C84A C85A 109.1(5) . . ?
C86A C84A C85A 104.7(5) . . ?
C81A C84A C85A 112.5(4) . . ?
C84A C85A H85D 109.5 . . ?
C84A C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84A C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C84A C86A H86D 109.5 . . ?
C84A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C84A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C84A C87A H87D 109.5 . . ?
C84A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C84A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C2A C88A C83A 111.9(3) . . ?
C2A C88A H88C 109.2 . . ?
C83A C88A H88C 109.2 . . ?
C2A C88A H88D 109.2 . . ?
C83A C88A H88D 109.2 . . ?
H88C C88A H88D 107.9 . . ?
S4X O20 Sc2 152.2(4) . . ?
S4 O20 Sc2 125.47(18) . . ?
O20 S4 C90A 103.5(2) . . ?
O20 S4 C89A 103.8(2) . . ?
C90A S4 C89A 100.1(3) . . ?
S4 C89A H89D 109.5 . . ?
S4 C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
S4 C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
S4X C89A H89G 109.5 . . ?
S4X C89A H89H 109.5 . . ?
H89G C89A H89H 109.5 . . ?
S4X C89A H89I 109.5 . . ?
H89G C89A H89I 109.5 . . ?
H89H C89A H89I 109.5 . . ?
S4 C90A H90D 109.5 . . ?
S4 C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
S4 C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
S4X C90A H90G 109.5 . . ?
S4X C90A H90H 109.5 . . ?
H90G C90A H90H 109.5 . . ?
S4X C90A H90I 109.5 . . ?
H90G C90A H90I 109.5 . . ?
H90H C90A H90I 109.5 . . ?
O20 S4X C90A 112.9(5) . . ?
O20 S4X C89A 102.4(5) . . ?
C90A S4X C89A 100.5(4) . . ?
S5 O21 Sc2 128.55(17) . . ?
O21 S5 C92A 104.4(2) . . ?
O21 S5 C91A 105.1(2) . . ?
C92A S5 C91A 100.7(3) . . ?
S5 C91A H91D 109.5 . . ?
S5 C91A H91E 109.5 . . ?
H91D C91A H91E 109.5 . . ?
S5 C91A H91F 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
S5 C92A H92D 109.5 . . ?
S5 C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
S5 C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
S6 O22 Sc2 139.2(2) . . ?
S6X O22 Sc2 169.0(2) . . ?
O22 S6 C94A 105.5(5) . . ?
O22 S6 C93A 104.3(3) . . ?
C94A S6 C93A 96.5(4) . . ?
S6 C93A H93D 109.5 . . ?
S6 C93A H93E 109.5 . . ?
H93D C93A H93E 109.5 . . ?
S6 C93A H93F 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
S6X C93A H93G 109.5 . . ?
S6X C93A H93H 109.5 . . ?
H93G C93A H93H 109.5 . . ?
S6X C93A H93I 109.5 . . ?
H93G C93A H93I 109.5 . . ?
H93H C93A H93I 109.5 . . ?
S6 C94A H94D 109.5 . . ?
S6 C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
S6 C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
O22 S6X C94Y 104.4(5) . . ?
O22 S6X C93A 104.6(3) . . ?
C94Y S6X C93A 90.3(6) . . ?
S6X C94Y H94G 109.5 . . ?
S6X C94Y H94H 109.5 . . ?
H94G C94Y H94H 109.5 . . ?
S6X C94Y H94I 109.5 . . ?
H94G C94Y H94I 109.5 . . ?
H94H C94Y H94I 109.5 . . ?
N1 C95 C96 178.4(15) . . ?
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 . . ?
N2 C97 C98 177.7(14) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N3 C99 C100 178.5(9) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?

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 C2 -79.2(5) . . . . ?
Sc1 O1 C1 C6 102.3(4) . . . . ?
O1 C1 C2 C3 -175.8(4) . . . . ?
C6 C1 C2 C3 2.7(6) . . . . ?
O1 C1 C2 C88 6.9(6) . . . . ?
C6 C1 C2 C88 -174.6(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C88 C2 C3 C4 177.1(4) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C2 C3 C4 C7 178.8(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C7 C4 C5 C6 -179.3(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C4 C5 C6 C11 -177.7(4) . . . . ?
O1 C1 C6 C5 175.4(4) . . . . ?
C2 C1 C6 C5 -3.2(6) . . . . ?
O1 C1 C6 C11 -5.7(6) . . . . ?
C2 C1 C6 C11 175.7(4) . . . . ?
C5 C4 C7 C8 -122.0(5) . . . . ?
C3 C4 C7 C8 57.5(6) . . . . ?
C5 C4 C7 C9 -1.2(7) . . . . ?
C3 C4 C7 C9 178.3(4) . . . . ?
C5 C4 C7 C10 116.1(5) . . . . ?
C3 C4 C7 C10 -64.4(5) . . . . ?
C5 C6 C11 C13 -80.0(5) . . . . ?
C1 C6 C11 C13 101.2(5) . . . . ?
O8 C12 C13 C14 174.0(4) . . . . ?
C17 C12 C13 C14 -3.6(7) . . . . ?
O8 C12 C13 C11 -4.7(7) . . . . ?
C17 C12 C13 C11 177.7(4) . . . . ?
C6 C11 C13 C12 -57.7(6) . . . . ?
C6 C11 C13 C14 123.6(5) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C11 C13 C14 C15 179.4(5) . . . . ?
C13 C14 C15 C16 2.8(9) . . . . ?
C13 C14 C15 C18 -177.8(6) . . . . ?
C14 C15 C16 C17 -3.4(9) . . . . ?
C18 C15 C16 C17 177.1(6) . . . . ?
C15 C16 C17 C12 0.7(8) . . . . ?
C15 C16 C17 C22 -177.1(5) . . . . ?
O8 C12 C17 C16 -174.9(4) . . . . ?
C13 C12 C17 C16 3.0(7) . . . . ?
O8 C12 C17 C22 2.9(6) . . . . ?
C13 C12 C17 C22 -179.3(4) . . . . ?
C14 C15 C18 C20 -116.2(11) . . . . ?
C16 C15 C18 C20 63.2(12) . . . . ?
C14 C15 C18 C20X -60.4(12) . . . . ?
C16 C15 C18 C20X 119.0(12) . . . . ?
C14 C15 C18 C19X 70.6(13) . . . . ?
C16 C15 C18 C19X -110.0(13) . . . . ?
C14 C15 C18 C21 115.1(8) . . . . ?
C16 C15 C18 C21 -65.5(9) . . . . ?
C14 C15 C18 C21X 179.8(10) . . . . ?
C16 C15 C18 C21X -0.8(12) . . . . ?
C14 C15 C18 C19 7.6(11) . . . . ?
C16 C15 C18 C19 -173.0(8) . . . . ?
C16 C17 C22 C24 91.8(6) . . . . ?
C12 C17 C22 C24 -85.9(6) . . . . ?
O7 C23 C24 C25 166.3(6) . . . . ?
C28 C23 C24 C25 -13.3(9) . . . . ?
O7 C23 C24 C22 -1.1(9) . . . . ?
C28 C23 C24 C22 179.3(5) . . . . ?
C17 C22 C24 C23 110.7(7) . . . . ?
C17 C22 C24 C25 -56.7(7) . . . . ?
C23 C24 C25 C26 7.4(11) . . . . ?
C22 C24 C25 C26 175.6(7) . . . . ?
C24 C25 C26 C27 2.9(12) . . . . ?
C24 C25 C26 C29 169.4(12) . . . . ?
C24 C25 C26 C29X -158.4(12) . . . . ?
C25 C26 C27 C28 -8.7(13) . . . . ?
C29 C26 C27 C28 -176.9(10) . . . . ?
C29X C26 C27 C28 152.1(13) . . . . ?
O7 C23 C28 C27 -171.6(6) . . . . ?
C24 C23 C28 C27 8.0(9) . . . . ?
O7 C23 C28 C33 -0.5(8) . . . . ?
C24 C23 C28 C33 179.1(5) . . . . ?
C26 C27 C28 C23 3.5(12) . . . . ?
C26 C27 C28 C33 -167.7(7) . . . . ?
C25 C26 C29 C30 -24(2) . . . . ?
C27 C26 C29 C30 142.0(13) . . . . ?
C25 C26 C29 C32 112.4(14) . . . . ?
C27 C26 C29 C32 -81.1(15) . . . . ?
C25 C26 C29 C31 -134.5(12) . . . . ?
C27 C26 C29 C31 32.0(15) . . . . ?
C25 C26 C29X C30X -11(2) . . . . ?
C27 C26 C29X C30X -171.3(15) . . . . ?
C25 C26 C29X C32X 120.0(15) . . . . ?
C27 C26 C29X C32X -40(2) . . . . ?
C25 C26 C29X C31X -122.9(13) . . . . ?
C27 C26 C29X C31X 77.2(16) . . . . ?
C23 C28 C33 C35 -162.2(5) . . . . ?
C27 C28 C33 C35 8.6(8) . . . . ?
O6 C34 C35 C36 -179.7(4) . . . . ?
C39 C34 C35 C36 3.4(7) . . . . ?
O6 C34 C35 C33 7.7(6) . . . . ?
C39 C34 C35 C33 -169.1(4) . . . . ?
C28 C33 C35 C36 -96.8(6) . . . . ?
C28 C33 C35 C34 75.5(6) . . . . ?
C34 C35 C36 C37 -1.8(7) . . . . ?
C33 C35 C36 C37 170.6(4) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C35 C36 C37 C40 -177.6(5) . . . . ?
C36 C37 C38 C39 1.6(7) . . . . ?
C40 C37 C38 C39 178.5(5) . . . . ?
C37 C38 C39 C34 0.0(7) . . . . ?
C37 C38 C39 C44 -176.2(5) . . . . ?
O6 C34 C39 C38 -179.2(4) . . . . ?
C35 C34 C39 C38 -2.5(7) . . . . ?
O6 C34 C39 C44 -3.0(7) . . . . ?
C35 C34 C39 C44 173.6(4) . . . . ?
C38 C37 C40 C43 128.4(7) . . . . ?
C36 C37 C40 C43 -54.8(8) . . . . ?
C38 C37 C40 C42 4.7(8) . . . . ?
C36 C37 C40 C42 -178.5(6) . . . . ?
C38 C37 C40 C41 -107.8(7) . . . . ?
C36 C37 C40 C41 69.0(7) . . . . ?
C38 C39 C44 C46 -93.0(6) . . . . ?
C34 C39 C44 C46 90.9(6) . . . . ?
O5 C45 C46 C47 -178.6(4) . . . . ?
C50 C45 C46 C47 1.2(7) . . . . ?
O5 C45 C46 C44 3.3(6) . . . . ?
C50 C45 C46 C44 -177.0(4) . . . . ?
C39 C44 C46 C45 -93.3(6) . . . . ?
C39 C44 C46 C47 88.6(6) . . . . ?
C45 C46 C47 C48 1.0(7) . . . . ?
C44 C46 C47 C48 179.2(4) . . . . ?
C46 C47 C48 C49 -2.4(7) . . . . ?
C46 C47 C48 C51 175.1(4) . . . . ?
C47 C48 C49 C50 1.8(7) . . . . ?
C51 C48 C49 C50 -175.7(4) . . . . ?
O5 C45 C50 C49 178.0(4) . . . . ?
C46 C45 C50 C49 -1.7(7) . . . . ?
O5 C45 C50 C55 -0.4(7) . . . . ?
C46 C45 C50 C55 179.8(4) . . . . ?
C48 C49 C50 C45 0.2(7) . . . . ?
C48 C49 C50 C55 178.7(4) . . . . ?
C49 C48 C51 C53X 100.8(9) . . . . ?
C47 C48 C51 C53X -76.6(9) . . . . ?
C49 C48 C51 C53 62.3(10) . . . . ?
C47 C48 C51 C53 -115.1(9) . . . . ?
C49 C48 C51 C54 -69.0(10) . . . . ?
C47 C48 C51 C54 113.6(10) . . . . ?
C49 C48 C51 C52X -126.7(12) . . . . ?
C47 C48 C51 C52X 55.9(13) . . . . ?
C49 C48 C51 C52 177.5(6) . . . . ?
C47 C48 C51 C52 0.1(8) . . . . ?
C49 C48 C51 C54X -16.4(10) . . . . ?
C47 C48 C51 C54X 166.2(8) . . . . ?
C45 C50 C55 C57 -68.0(6) . . . . ?
C49 C50 C55 C57 113.5(5) . . . . ?
O4 C56 C57 C58 176.6(4) . . . . ?
C61 C56 C57 C58 -1.8(7) . . . . ?
O4 C56 C57 C55 -5.2(6) . . . . ?
C61 C56 C57 C55 176.5(4) . . . . ?
C50 C55 C57 C56 102.6(5) . . . . ?
C50 C55 C57 C58 -79.1(6) . . . . ?
C56 C57 C58 C59 1.5(7) . . . . ?
C55 C57 C58 C59 -176.7(4) . . . . ?
C57 C58 C59 C60 -0.9(7) . . . . ?
C57 C58 C59 C62 177.9(4) . . . . ?
C58 C59 C60 C61 0.6(7) . . . . ?
C62 C59 C60 C61 -178.2(4) . . . . ?
O4 C56 C61 C60 -176.8(4) . . . . ?
C57 C56 C61 C60 1.4(7) . . . . ?
O4 C56 C61 C66 7.2(7) . . . . ?
C57 C56 C61 C66 -174.5(4) . . . . ?
C59 C60 C61 C56 -0.9(7) . . . . ?
C59 C60 C61 C66 175.2(4) . . . . ?
C58 C59 C62 C64X -100.7(9) . . . . ?
C60 C59 C62 C64X 78.1(9) . . . . ?
C58 C59 C62 C64 -58.2(9) . . . . ?
C60 C59 C62 C64 120.6(8) . . . . ?
C58 C59 C62 C65X 126.3(9) . . . . ?
C60 C59 C62 C65X -54.9(10) . . . . ?
C58 C59 C62 C63 69.4(8) . . . . ?
C60 C59 C62 C63 -111.8(7) . . . . ?
C58 C59 C62 C65 -176.1(6) . . . . ?
C60 C59 C62 C65 2.7(7) . . . . ?
C58 C59 C62 C63X 13.6(8) . . . . ?
C60 C59 C62 C63X -167.6(7) . . . . ?
C56 C61 C66 C68 80.5(5) . . . . ?
C60 C61 C66 C68 -95.4(5) . . . . ?
Sc1 O3 C67 C72 74.8(5) . . . . ?
Sc1 O3 C67 C68 -106.6(4) . . . . ?
O3 C67 C68 C69 178.2(4) . . . . ?
C72 C67 C68 C69 -3.2(7) . . . . ?
O3 C67 C68 C66 -3.3(6) . . . . ?
C72 C67 C68 C66 175.3(4) . . . . ?
C61 C66 C68 C69 90.1(5) . . . . ?
C61 C66 C68 C67 -88.4(5) . . . . ?
C67 C68 C69 C70 1.2(8) . . . . ?
C66 C68 C69 C70 -177.3(5) . . . . ?
C68 C69 C70 C71 1.2(8) . . . . ?
C68 C69 C70 C73 -177.8(5) . . . . ?
C69 C70 C71 C72 -1.6(8) . . . . ?
C73 C70 C71 C72 177.3(6) . . . . ?
C70 C71 C72 C67 -0.3(8) . . . . ?
C70 C71 C72 C77 178.8(5) . . . . ?
O3 C67 C72 C71 -178.6(4) . . . . ?
C68 C67 C72 C71 2.8(7) . . . . ?
O3 C67 C72 C77 2.2(6) . . . . ?
C68 C67 C72 C77 -176.3(4) . . . . ?
C71 C70 C73 C74 125.9(7) . . . . ?
C69 C70 C73 C74 -55.3(8) . . . . ?
C71 C70 C73 C75 1.5(9) . . . . ?
C69 C70 C73 C75 -179.6(6) . . . . ?
C71 C70 C73 C76 -118.7(6) . . . . ?
C69 C70 C73 C76 60.1(8) . . . . ?
C71 C72 C77 C79 87.2(5) . . . . ?
C67 C72 C77 C79 -93.7(5) . . . . ?
Sc1 O2 C78 C83 90.7(4) . . . . ?
Sc1 O2 C78 C79 -89.5(4) . . . . ?
O2 C78 C79 C80 177.4(4) . . . . ?
C83 C78 C79 C80 -2.7(6) . . . . ?
O2 C78 C79 C77 -2.7(5) . . . . ?
C83 C78 C79 C77 177.2(4) . . . . ?
C72 C77 C79 C80 -80.9(5) . . . . ?
C72 C77 C79 C78 99.2(5) . . . . ?
C78 C79 C80 C81 0.9(6) . . . . ?
C77 C79 C80 C81 -179.0(4) . . . . ?
C79 C80 C81 C82 1.1(7) . . . . ?
C79 C80 C81 C84 -177.5(4) . . . . ?
C80 C81 C82 C83 -1.4(6) . . . . ?
C84 C81 C82 C83 177.2(4) . . . . ?
C81 C82 C83 C78 -0.3(6) . . . . ?
C81 C82 C83 C88 -177.4(4) . . . . ?
O2 C78 C83 C82 -177.7(4) . . . . ?
C79 C78 C83 C82 2.4(6) . . . . ?
O2 C78 C83 C88 -0.7(6) . . . . ?
C79 C78 C83 C88 179.5(4) . . . . ?
C80 C81 C84 C86 -58.8(6) . . . . ?
C82 C81 C84 C86 122.6(5) . . . . ?
C80 C81 C84 C85 61.9(6) . . . . ?
C82 C81 C84 C85 -116.7(5) . . . . ?
C80 C81 C84 C87 -178.0(4) . . . . ?
C82 C81 C84 C87 3.4(7) . . . . ?
C82 C83 C88 C2 78.2(5) . . . . ?
C78 C83 C88 C2 -98.8(4) . . . . ?
C3 C2 C88 C83 -91.7(5) . . . . ?
C1 C2 C88 C83 85.7(5) . . . . ?
Sc1 O9 S1 C89 74.8(8) . . . . ?
Sc1 O9 S1 C90 178.2(8) . . . . ?
Sc1 O10 S2 C92 -149.2(3) . . . . ?
Sc1 O10 S2 C91 107.5(3) . . . . ?
Sc1 O11 S3 C93 173.0(3) . . . . ?
Sc1 O11 S3 C94 -82.5(3) . . . . ?
Sc2 O12 C1A C6A -75.2(4) . . . . ?
Sc2 O12 C1A C2A 106.6(4) . . . . ?
O12 C1A C2A C3A 178.1(3) . . . . ?
C6A C1A C2A C3A -0.2(5) . . . . ?
O12 C1A C2A C88A 0.9(5) . . . . ?
C6A C1A C2A C88A -177.3(3) . . . . ?
C1A C2A C3A C4A -0.2(6) . . . . ?
C88A C2A C3A C4A 177.0(3) . . . . ?
C2A C3A C4A C5A 0.8(5) . . . . ?
C2A C3A C4A C7A -178.4(4) . . . . ?
C3A C4A C5A C6A -1.2(6) . . . . ?
C7A C4A C5A C6A 177.9(4) . . . . ?
C4A C5A C6A C1A 0.9(6) . . . . ?
C4A C5A C6A C11A -175.8(3) . . . . ?
O12 C1A C6A C5A -178.4(3) . . . . ?
C2A C1A C6A C5A -0.2(5) . . . . ?
O12 C1A C6A C11A -1.8(5) . . . . ?
C2A C1A C6A C11A 176.4(3) . . . . ?
C3A C4A C7A C9A -60.1(5) . . . . ?
C5A C4A C7A C9A 120.8(4) . . . . ?
C3A C4A C7A C8A 58.4(5) . . . . ?
C5A C4A C7A C8A -120.7(5) . . . . ?
C3A C4A C7A C10A -179.6(4) . . . . ?
C5A C4A C7A C10A 1.3(6) . . . . ?
C5A C6A C11A C13A -91.4(4) . . . . ?
C1A C6A C11A C13A 92.0(5) . . . . ?
Sc2 O13 C12A C17A -88.5(4) . . . . ?
Sc2 O13 C12A C13A 89.8(4) . . . . ?
O13 C12A C13A C14A -178.4(4) . . . . ?
C17A C12A C13A C14A 0.0(6) . . . . ?
O13 C12A C13A C11A 0.7(5) . . . . ?
C17A C12A C13A C11A 179.0(3) . . . . ?
C6A C11A C13A C14A 82.1(5) . . . . ?
C6A C11A C13A C12A -96.9(4) . . . . ?
C12A C13A C14A C15A 0.6(6) . . . . ?
C11A C13A C14A C15A -178.4(4) . . . . ?
C13A C14A C15A C16A -1.0(6) . . . . ?
C13A C14A C15A C18A 178.2(4) . . . . ?
C14A C15A C16A C17A 0.9(6) . . . . ?
C18A C15A C16A C17A -178.3(4) . . . . ?
C15A C16A C17A C12A -0.4(6) . . . . ?
C15A C16A C17A C22A 178.6(4) . . . . ?
O13 C12A C17A C16A 178.3(4) . . . . ?
C13A C12A C17A C16A -0.1(6) . . . . ?
O13 C12A C17A C22A -0.7(6) . . . . ?
C13A C12A C17A C22A -179.0(4) . . . . ?
C16A C15A C18A C19A 7.7(8) . . . . ?
C14A C15A C18A C19A -171.5(6) . . . . ?
C16A C15A C18A C20Y -176.8(7) . . . . ?
C14A C15A C18A C20Y 4.0(8) . . . . ?
C16A C15A C18A C21A -117.7(6) . . . . ?
C14A C15A C18A C21A 63.1(7) . . . . ?
C16A C15A C18A C19Y 59.9(8) . . . . ?
C14A C15A C18A C19Y -119.3(8) . . . . ?
C16A C15A C18A C20A 126.9(6) . . . . ?
C14A C15A C18A C20A -52.3(6) . . . . ?
C16A C15A C18A C21Y -56.6(8) . . . . ?
C14A C15A C18A C21Y 124.2(7) . . . . ?
C16A C17A C22A C24A -80.6(5) . . . . ?
C12A C17A C22A C24A 98.3(5) . . . . ?
Sc2 O14 C23A C24A 79.1(5) . . . . ?
Sc2 O14 C23A C28A -102.8(4) . . . . ?
O14 C23A C24A C25A 179.3(4) . . . . ?
C28A C23A C24A C25A 1.1(6) . . . . ?
O14 C23A C24A C22A -1.4(6) . . . . ?
C28A C23A C24A C22A -179.5(4) . . . . ?
C17A C22A C24A C25A 88.7(5) . . . . ?
C17A C22A C24A C23A -90.6(5) . . . . ?
C23A C24A C25A C26A 0.1(7) . . . . ?
C22A C24A C25A C26A -179.2(4) . . . . ?
C24A C25A C26A C27A -1.8(7) . . . . ?
C24A C25A C26A C29A 176.7(4) . . . . ?
C25A C26A C27A C28A 2.3(7) . . . . ?
C29A C26A C27A C28A -176.1(5) . . . . ?
C26A C27A C28A C23A -1.1(7) . . . . ?
C26A C27A C28A C33A 177.4(4) . . . . ?
O14 C23A C28A C27A -178.8(4) . . . . ?
C24A C23A C28A C27A -0.7(6) . . . . ?
O14 C23A C28A C33A 2.7(6) . . . . ?
C24A C23A C28A C33A -179.2(4) . . . . ?
C27A C26A C29A C31A -115.8(5) . . . . ?
C25A C26A C29A C31A 65.9(6) . . . . ?
C27A C26A C29A C32A 4.5(7) . . . . ?
C25A C26A C29A C32A -173.9(4) . . . . ?
C27A C26A C29A C30A 123.9(5) . . . . ?
C25A C26A C29A C30A -54.5(6) . . . . ?
C27A C28A C33A C35A 88.5(5) . . . . ?
C23A C28A C33A C35A -93.0(5) . . . . ?
O15 C34A C35A C36A -170.9(4) . . . . ?
C39A C34A C35A C36A 6.7(6) . . . . ?
O15 C34A C35A C33A 6.2(7) . . . . ?
C39A C34A C35A C33A -176.2(4) . . . . ?
C28A C33A C35A C34A 51.3(6) . . . . ?
C28A C33A C35A C36A -131.7(4) . . . . ?
C34A C35A C36A C37A -2.0(7) . . . . ?
C33A C35A C36A C37A -179.2(4) . . . . ?
C35A C36A C37A C38A -3.1(7) . . . . ?
C35A C36A C37A C40A 174.2(5) . . . . ?
C36A C37A C38A C39A 3.6(8) . . . . ?
C40A C37A C38A C39A -173.6(5) . . . . ?
O15 C34A C39A C38A 171.5(4) . . . . ?
C35A C34A C39A C38A -6.3(6) . . . . ?
O15 C34A C39A C44A -4.6(6) . . . . ?
C35A C34A C39A C44A 177.6(4) . . . . ?
C37A C38A C39A C34A 0.9(7) . . . . ?
C37A C38A C39A C44A 177.1(5) . . . . ?
C38A C37A C40A C41Y -49(3) . . . . ?
C36A C37A C40A C41Y 134(3) . . . . ?
C38A C37A C40A C43A 121.7(8) . . . . ?
C36A C37A C40A C43A -55.4(9) . . . . ?
C38A C37A C40A C41A -114.7(7) . . . . ?
C36A C37A C40A C41A 68.2(8) . . . . ?
C38A C37A C40A C43Y 158.4(15) . . . . ?
C36A C37A C40A C43Y -18.6(15) . . . . ?
C38A C37A C40A C42A 0.0(10) . . . . ?
C36A C37A C40A C42A -177.1(8) . . . . ?
C38A C37A C40A C42Y 64.5(15) . . . . ?
C36A C37A C40A C42Y -112.5(15) . . . . ?
C34A C39A C44A C46A 100.7(5) . . . . ?
C38A C39A C44A C46A -75.4(5) . . . . ?
O16 C45A C46A C47A 179.0(4) . . . . ?
C50A C45A C46A C47A 1.2(7) . . . . ?
O16 C45A C46A C44A -1.8(7) . . . . ?
C50A C45A C46A C44A -179.6(4) . . . . ?
C39A C44A C46A C47A 92.7(6) . . . . ?
C39A C44A C46A C45A -86.5(6) . . . . ?
C45A C46A C47A C48A 1.6(8) . . . . ?
C44A C46A C47A C48A -177.6(5) . . . . ?
C46A C47A C48A C49A -2.9(8) . . . . ?
C46A C47A C48A C51A 179.4(5) . . . . ?
C47A C48A C49A C50A 1.4(7) . . . . ?
C51A C48A C49A C50A 179.0(5) . . . . ?
C48A C49A C50A C45A 1.3(7) . . . . ?
C48A C49A C50A C55A -175.5(4) . . . . ?
O16 C45A C50A C49A 179.5(4) . . . . ?
C46A C45A C50A C49A -2.6(7) . . . . ?
O16 C45A C50A C55A -3.6(6) . . . . ?
C46A C45A C50A C55A 174.2(4) . . . . ?
C49A C48A C51A C54A 4.1(8) . . . . ?
C47A C48A C51A C54A -178.4(6) . . . . ?
C49A C48A C51A C53A 125.7(6) . . . . ?
C47A C48A C51A C53A -56.8(7) . . . . ?
C49A C48A C51A C52A -116.8(7) . . . . ?
C47A C48A C51A C52A 60.7(7) . . . . ?
C49A C50A C55A C57A -38.3(6) . . . . ?
C45A C50A C55A C57A 144.9(4) . . . . ?
O17 C56A C57A C58A 177.8(4) . . . . ?
C61A C56A C57A C58A -3.1(6) . . . . ?
O17 C56A C57A C55A -1.5(6) . . . . ?
C61A C56A C57A C55A 177.5(4) . . . . ?
C50A C55A C57A C58A 87.7(5) . . . . ?
C50A C55A C57A C56A -93.0(5) . . . . ?
C56A C57A C58A C59A 2.3(7) . . . . ?
C55A C57A C58A C59A -178.4(4) . . . . ?
C57A C58A C59A C60A -0.5(7) . . . . ?
C57A C58A C59A C62A 179.3(5) . . . . ?
C58A C59A C60A C61A -0.6(7) . . . . ?
C62A C59A C60A C61A 179.7(4) . . . . ?
O17 C56A C61A C60A -178.8(4) . . . . ?
C57A C56A C61A C60A 2.2(6) . . . . ?
O17 C56A C61A C66A 1.4(6) . . . . ?
C57A C56A C61A C66A -177.6(4) . . . . ?
C59A C60A C61A C56A -0.3(6) . . . . ?
C59A C60A C61A C66A 179.5(4) . . . . ?
C60A C59A C62A C65A -135.9(6) . . . . ?
C58A C59A C62A C65A 44.3(8) . . . . ?
C60A C59A C62A C64A -15.4(7) . . . . ?
C58A C59A C62A C64A 164.8(5) . . . . ?
C60A C59A C62A C63A 101.9(6) . . . . ?
C58A C59A C62A C63A -77.9(6) . . . . ?
C56A C61A C66A C68A -90.7(5) . . . . ?
C60A C61A C66A C68A 89.5(5) . . . . ?
O18 C67A C68A C69A 176.9(3) . . . . ?
C72A C67A C68A C69A -1.9(6) . . . . ?
O18 C67A C68A C66A -3.7(6) . . . . ?
C72A C67A C68A C66A 177.5(4) . . . . ?
C61A C66A C68A C69A -85.5(5) . . . . ?
C61A C66A C68A C67A 95.1(5) . . . . ?
C67A C68A C69A C70A -0.7(6) . . . . ?
C66A C68A C69A C70A 179.8(4) . . . . ?
C68A C69A C70A C71A 3.0(7) . . . . ?
C68A C69A C70A C73A -178.1(4) . . . . ?
C69A C70A C71A C72A -2.9(7) . . . . ?
C73A C70A C71A C72A 178.2(4) . . . . ?
C70A C71A C72A C67A 0.5(6) . . . . ?
C70A C71A C72A C77A -178.6(4) . . . . ?
O18 C67A C72A C71A -176.7(3) . . . . ?
C68A C67A C72A C71A 2.0(6) . . . . ?
O18 C67A C72A C77A 2.4(6) . . . . ?
C68A C67A C72A C77A -178.9(4) . . . . ?
C71A C70A C73A C75A -55.6(9) . . . . ?
C69A C70A C73A C75A 125.5(8) . . . . ?
C71A C70A C73A C75Y -107.9(12) . . . . ?
C69A C70A C73A C75Y 73.3(12) . . . . ?
C71A C70A C73A C74Y 129.6(16) . . . . ?
C69A C70A C73A C74Y -49.3(17) . . . . ?
C71A C70A C73A C74A 179.2(5) . . . . ?
C69A C70A C73A C74A 0.4(8) . . . . ?
C71A C70A C73A C76Y 10.7(14) . . . . ?
C69A C70A C73A C76Y -168.2(13) . . . . ?
C71A C70A C73A C76A 63.4(7) . . . . ?
C69A C70A C73A C76A -115.4(6) . . . . ?
C71A C72A C77A C79A -115.8(4) . . . . ?
C67A C72A C77A C79A 65.2(5) . . . . ?
O19 C78A C79A C80A -176.8(3) . . . . ?
C83A C78A C79A C80A 1.4(6) . . . . ?
O19 C78A C79A C77A 5.5(5) . . . . ?
C83A C78A C79A C77A -176.3(4) . . . . ?
C72A C77A C79A C80A 77.6(5) . . . . ?
C72A C77A C79A C78A -104.7(4) . . . . ?
C78A C79A C80A C81A -1.3(6) . . . . ?
C77A C79A C80A C81A 176.4(4) . . . . ?
C79A C80A C81A C82A 0.6(6) . . . . ?
C79A C80A C81A C84A -176.9(4) . . . . ?
C80A C81A C82A C83A 0.0(6) . . . . ?
C84A C81A C82A C83A 177.6(4) . . . . ?
C81A C82A C83A C78A 0.2(6) . . . . ?
C81A C82A C83A C88A -174.7(4) . . . . ?
O19 C78A C83A C82A 177.2(3) . . . . ?
C79A C78A C83A C82A -0.9(6) . . . . ?
O19 C78A C83A C88A -8.0(6) . . . . ?
C79A C78A C83A C88A 173.9(3) . . . . ?
C80A C81A C84A C87A -139.9(6) . . . . ?
C82A C81A C84A C87A 42.6(7) . . . . ?
C80A C81A C84A C86A 98.3(5) . . . . ?
C82A C81A C84A C86A -79.2(5) . . . . ?
C80A C81A C84A C85A -17.3(6) . . . . ?
C82A C81A C84A C85A 165.2(4) . . . . ?
C3A C2A C88A C83A -85.0(4) . . . . ?
C1A C2A C88A C83A 92.1(4) . . . . ?
C82A C83A C88A C2A 96.0(4) . . . . ?
C78A C83A C88A C2A -78.7(5) . . . . ?
Sc2 O20 S4 C90A -168.7(2) . . . . ?
Sc2 O20 S4 C89A 87.1(3) . . . . ?
Sc2 O20 S4X C90A -153.6(5) . . . . ?
Sc2 O20 S4X C89A -46.4(9) . . . . ?
Sc2 O21 S5 C92A 149.8(3) . . . . ?
Sc2 O21 S5 C91A -104.6(3) . . . . ?
Sc2 O22 S6 C94A 125.1(5) . . . . ?
Sc2 O22 S6 C93A -133.8(3) . . . . ?
Sc2 O22 S6X C94Y -84.3(15) . . . . ?
Sc2 O22 S6X C93A -178.5(12) . . . . ?

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
O4 H4 O3 0.84 1.69 2.527(4) 172.3 . yes
O5 H5 O4 0.84 1.86 2.682(4) 165.5 . yes
O6 H6 O5 0.84 1.88 2.718(5) 172.6 . yes
O7 H7 O8 0.84 2.61 3.064(6) 115.4 . yes
O8 H8 O1 0.84 1.86 2.674(4) 164.0 . yes
C89 H89B N1 0.98 2.40 3.349(11) 161.7 2_776 yes
C91 H91A O8 0.98 2.47 3.262(7) 137.7 . yes
O15 H15 O14 0.84 1.75 2.573(4) 167.5 . yes
O16 H16 O15 0.84 1.93 2.759(4) 169.9 . yes
O17 H17 O18 0.84 1.92 2.748(4) 167.3 . yes
O18 H18 O19 0.84 1.93 2.724(4) 157.2 . yes
O19 H19 O12 0.84 1.72 2.545(4) 165.9 . yes
C90A H90F O16 0.98 2.60 3.546(6) 162.7 . yes
C91A H91F O15 0.98 2.65 3.501(6) 145.4 . yes
C91A H91F O16 0.98 2.63 3.519(6) 150.4 . yes
C92A H92F O7 0.98 2.45 3.093(7) 122.5 . yes
C93A H93E N2 0.98 2.68 3.574(16) 151.9 . yes
C100 H10G O10 0.98 2.63 3.588(7) 166.2 1_455 yes

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.053



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2050787'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_vrf_PLAT201_5                   
;
RESPONSE: The small-scale disorder in the ligand was modelled 
using isotropic displacement parameters.     
;

_vrf_PLAT029_5                   
;
RESPONSE: Data were collected by UK National Crystallography
service. The crystal was weakly scattering. A full data collection
would have taken 166 hours. It was stopped after a long data 
collection but the complete data could ot be collected.     
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C184 H220 N4 O24 Sc8, 7(C2 H3 N) [+ 10 MeCN]
;

_chemical_formula_sum            'C198 H241 N11 O24 Sc8'
_chemical_formula_weight         3518.68

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.3731(5)
_cell_length_b                   18.3311(5)
_cell_length_c                   33.3576(7)
_cell_angle_alpha                90.199(2)
_cell_angle_beta                 91.063(2)
_cell_angle_gamma                90.255(2)
_cell_volume                     10621.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13595
_cell_measurement_theta_min      5.283
_cell_measurement_theta_max      68.404

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             3732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.545
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76395
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            62800
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         68.327
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.873
_reflns_number_total             62800
_reflns_number_gt                33409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Refined as a 2-component twin.

Data were collected by UK National Crystallography
service. The crystal was weakly scattering. A full data collection
would have taken 166 hours. It was stopped after a long data 
collection but the complete data could not be collected.  

This is another enormous structure and it was refined in the standard 
way using the HKLF5 formalism following indexing of two components from
the diffraction images. 

Small scale disorder treated conservatively using standard procedures 
involving isotropic displacement parameters for split atoms. 

It is very difficult to model acetonitrile without the use of a small
amount of damping to help the position of the hydrogen atoms to 
converge.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         62800
_refine_ls_number_parameters     2025
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2393
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.61311(6) 0.74003(6) 0.73670(3) 0.0394(2) Uani 1 1 d . . . . .
Sc2 Sc 0.50283(6) 0.76793(6) 0.81208(3) 0.0401(3) Uani 1 1 d . . . . .
Sc3 Sc 0.67315(6) 0.70700(6) 0.84027(3) 0.0402(3) Uani 1 1 d . . . . .
Sc4 Sc 0.55074(6) 0.59009(6) 0.80416(3) 0.0406(3) Uani 1 1 d . . . . .
Sc5 Sc 0.75366(6) 0.59158(6) 0.76395(3) 0.0397(2) Uani 1 1 d . . . . .
Sc6 Sc 0.60594(6) 0.52717(6) 0.72135(3) 0.0425(3) Uani 1 1 d . . . . .
Sc7 Sc 0.77569(6) 0.46313(6) 0.70213(3) 0.0435(3) Uani 1 1 d . . . . .
Sc8 Sc 0.70617(6) 0.65766(6) 0.66981(3) 0.0418(3) Uani 1 1 d . . . . .
O1 O 0.6433(2) 0.7658(2) 0.67963(10) 0.0432(9) Uani 1 1 d . . . . .
O2 O 0.6278(2) 0.6455(2) 0.62719(11) 0.0540(10) Uani 1 1 d . . . . .
O3 O 0.7722(2) 0.5805(2) 0.62672(10) 0.0485(10) Uani 1 1 d . . . . .
O4 O 0.7936(2) 0.7202(2) 0.65817(11) 0.0473(9) Uani 1 1 d . . . . .
O5 O 0.5001(2) 0.7701(2) 0.74699(10) 0.0464(9) Uani 1 1 d . . . . .
O6 O 0.45174(18) 0.6564(2) 0.80851(10) 0.0419(9) Uani 1 1 d . . . . .
O7 O 0.4093(2) 0.7896(2) 0.83905(11) 0.0474(9) Uani 1 1 d . . . . .
O8 O 0.5239(2) 0.8776(2) 0.80505(11) 0.0486(10) Uani 1 1 d . . . . .
O9 O 0.6163(2) 0.6105(2) 0.85755(10) 0.0432(9) Uani 1 1 d . . . . .
O10 O 0.7651(2) 0.6434(2) 0.81950(10) 0.0408(9) Uani 1 1 d . . . . .
O11 O 0.7293(2) 0.7997(2) 0.82635(10) 0.0453(9) Uani 1 1 d . . . . .
O12 O 0.5798(2) 0.7657(2) 0.86265(10) 0.0435(9) Uani 1 1 d . . . . .
O13 O 0.6590(2) 0.4277(2) 0.71320(11) 0.0446(9) Uani 1 1 d . . . . .
O14 O 0.7578(2) 0.4461(2) 0.64329(11) 0.0465(9) Uani 1 1 d . . . . .
O15 O 0.8855(2) 0.5022(2) 0.69683(11) 0.0486(10) Uani 1 1 d . . . . .
O16 O 0.7899(2) 0.4830(2) 0.76493(10) 0.0418(9) Uani 1 1 d . . . . .
O17 O 0.59675(18) 0.69929(19) 0.79413(9) 0.0362(8) Uani 1 1 d . . . . .
O18 O 0.6491(2) 0.8425(2) 0.76456(11) 0.0491(10) Uani 1 1 d . . . . .
O19 O 0.6461(2) 0.56081(19) 0.77475(10) 0.0414(9) Uani 1 1 d . . . . .
O20 O 0.72620(19) 0.69532(19) 0.73688(10) 0.0389(8) Uani 1 1 d . . . . .
O21 O 0.5903(2) 0.63897(19) 0.70619(10) 0.0408(8) Uani 1 1 d . . . . .
O22 O 0.72104(19) 0.55969(19) 0.70412(10) 0.0392(8) Uani 1 1 d . . . . .
O23 O 0.5089(2) 0.5253(2) 0.75653(11) 0.0466(9) Uani 1 1 d . . . . .
O24 O 0.8700(2) 0.6168(2) 0.74217(11) 0.0487(10) Uani 1 1 d . . . . .
C1 C 0.6310(3) 0.8188(3) 0.65154(15) 0.0392(12) Uani 1 1 d . . . . .
C2 C 0.6857(3) 0.8753(3) 0.64696(15) 0.0421(13) Uani 1 1 d . . . . .
C3 C 0.6665(4) 0.9318(3) 0.62140(16) 0.0485(14) Uani 1 1 d . . . . .
H3 H 0.702683 0.970481 0.618841 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5984(4) 0.9363(3) 0.59920(16) 0.0512(15) Uani 1 1 d . . . . .
C5 C 0.5493(4) 0.8765(3) 0.60188(16) 0.0500(15) Uani 1 1 d . . . . .
H5 H 0.503527 0.875698 0.585882 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5648(3) 0.8175(3) 0.62719(15) 0.0435(13) Uani 1 1 d . . . . .
C7 C 0.5798(4) 1.0021(4) 0.57315(18) 0.0603(17) Uani 1 1 d . . . . .
C8 C 0.6359(5) 1.0052(4) 0.5383(2) 0.075(2) Uani 1 1 d . . . . .
H8A H 0.624048 1.047494 0.521493 0.112 Uiso 1 1 calc R U . . .
H8B H 0.688729 1.009490 0.548966 0.112 Uiso 1 1 calc R U . . .
H8C H 0.630967 0.960482 0.522258 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4967(5) 0.9978(4) 0.5552(2) 0.079(2) Uani 1 1 d . . . . .
H9A H 0.486733 1.040970 0.538676 0.118 Uiso 1 1 calc R U . . .
H9B H 0.491188 0.953790 0.538666 0.118 Uiso 1 1 calc R U . . .
H9C H 0.459675 0.996077 0.577028 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5849(5) 1.0716(4) 0.5985(2) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.572843 1.113872 0.581676 0.121 Uiso 1 1 calc R U . . .
H10B H 0.547984 1.068631 0.620322 0.121 Uiso 1 1 calc R U . . .
H10C H 0.637103 1.076800 0.609808 0.121 Uiso 1 1 calc R U . . .
C11 C 0.5094(3) 0.7530(3) 0.62681(17) 0.0484(14) Uani 1 1 d . . . . .
H11A H 0.515180 0.726203 0.652385 0.058 Uiso 1 1 calc R U . . .
H11B H 0.455946 0.771377 0.624950 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5816(3) 0.6495(3) 0.59430(16) 0.0465(14) Uani 1 1 d . . . . .
C13 C 0.5230(3) 0.7010(3) 0.59225(17) 0.0488(14) Uani 1 1 d . . . . .
C14 C 0.4783(4) 0.7054(4) 0.55733(19) 0.0574(16) Uani 1 1 d . . . . .
H14 H 0.438633 0.740846 0.555734 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4896(4) 0.6594(4) 0.52454(18) 0.0590(17) Uani 1 1 d . . . . .
C16 C 0.5475(4) 0.6066(4) 0.52840(19) 0.0580(17) Uani 1 1 d . . . . .
H16 H 0.555657 0.573886 0.506751 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5927(4) 0.6006(3) 0.56249(17) 0.0513(15) Uani 1 1 d . . . . .
C18 C 0.4395(5) 0.6685(4) 0.4865(2) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.4400(6) 0.7483(4) 0.4731(2) 0.099(3) Uani 1 1 d . . . . .
H19A H 0.492786 0.763343 0.467285 0.148 Uiso 1 1 calc R U . . .
H19B H 0.407636 0.753515 0.448876 0.148 Uiso 1 1 calc R U . . .
H19C H 0.419743 0.779126 0.494479 0.148 Uiso 1 1 calc R U . . .
C20 C 0.3568(5) 0.6452(5) 0.4955(2) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.356273 0.594188 0.504141 0.131 Uiso 1 1 calc R U . . .
H20B H 0.336600 0.676144 0.516919 0.131 Uiso 1 1 calc R U . . .
H20C H 0.324493 0.650532 0.471316 0.131 Uiso 1 1 calc R U . . .
C21 C 0.4686(5) 0.6201(4) 0.4523(2) 0.084(2) Uani 1 1 d . . . . .
H21A H 0.468348 0.568980 0.460830 0.125 Uiso 1 1 calc R U . . .
H21B H 0.434826 0.625705 0.428672 0.125 Uiso 1 1 calc R U . . .
H21C H 0.521126 0.634712 0.445638 0.125 Uiso 1 1 calc R U . . .
C22 C 0.6563(3) 0.5447(3) 0.56516(17) 0.0519(15) Uani 1 1 d . . . . .
H22A H 0.657396 0.522907 0.592280 0.062 Uiso 1 1 calc R U . . .
H22B H 0.645812 0.505125 0.545500 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7868(3) 0.5971(3) 0.58650(16) 0.0454(14) Uani 1 1 d . . . . .
C24 C 0.7335(4) 0.5787(3) 0.55691(17) 0.0512(15) Uani 1 1 d . . . . .
C25 C 0.7517(4) 0.5958(4) 0.51702(17) 0.0591(17) Uani 1 1 d . . . . .
H25 H 0.715708 0.583366 0.496292 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8198(4) 0.6299(4) 0.50672(18) 0.0610(18) Uani 1 1 d . . . . .
C27 C 0.8715(4) 0.6468(3) 0.53777(18) 0.0558(16) Uani 1 1 d . . . . .
H27 H 0.919248 0.669032 0.531512 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8555(3) 0.6323(3) 0.57760(18) 0.0507(15) Uani 1 1 d . . . . .
C29 C 0.8397(5) 0.6476(5) 0.4634(2) 0.076(2) Uani 1 1 d . . . . .
C30 C 0.7706(6) 0.6352(7) 0.4350(2) 0.122(4) Uani 1 1 d . . . . .
H30A H 0.755039 0.583812 0.435862 0.183 Uiso 1 1 calc R U . . .
H30B H 0.727727 0.665890 0.443448 0.183 Uiso 1 1 calc R U . . .
H30C H 0.784815 0.648060 0.407643 0.183 Uiso 1 1 calc R U . . .
C31 C 0.9072(6) 0.5988(6) 0.4512(3) 0.127(4) Uani 1 1 d . . . . .
H31A H 0.892303 0.547430 0.453704 0.191 Uiso 1 1 calc R U . . .
H31B H 0.920609 0.608958 0.423343 0.191 Uiso 1 1 calc R U . . .
H31C H 0.951839 0.608954 0.468779 0.191 Uiso 1 1 calc R U . . .
C32 C 0.8595(7) 0.7279(6) 0.4601(3) 0.123(4) Uani 1 1 d . . . . .
H32A H 0.903696 0.739270 0.477682 0.185 Uiso 1 1 calc R U . . .
H32B H 0.872279 0.739319 0.432279 0.185 Uiso 1 1 calc R U . . .
H32C H 0.815192 0.757149 0.468084 0.185 Uiso 1 1 calc R U . . .
C33 C 0.9107(3) 0.6600(3) 0.61022(17) 0.0476(14) Uani 1 1 d . . . . .
H33A H 0.900835 0.634265 0.635670 0.057 Uiso 1 1 calc R U . . .
H33B H 0.964473 0.650153 0.602524 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8385(3) 0.7674(3) 0.63897(16) 0.0435(13) Uani 1 1 d . . . . .
C35 C 0.8995(3) 0.7412(3) 0.61584(16) 0.0467(14) Uani 1 1 d . . . . .
C36 C 0.9439(3) 0.7900(3) 0.59422(17) 0.0514(15) Uani 1 1 d . . . . .
H36 H 0.983937 0.771697 0.578071 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9315(3) 0.8643(3) 0.59552(16) 0.0486(14) Uani 1 1 d . . . . .
C38 C 0.8719(3) 0.8896(3) 0.61960(16) 0.0471(14) Uani 1 1 d . . . . .
H38 H 0.862079 0.940512 0.620615 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8268(3) 0.8430(3) 0.64198(15) 0.0427(13) Uani 1 1 d . . . . .
C40 C 0.9754(4) 0.9179(3) 0.56918(19) 0.0572(16) Uani 1 1 d . . . . .
C41 C 0.9204(4) 0.9463(4) 0.5360(2) 0.0654(18) Uani 1 1 d . . . . .
H41A H 0.900302 0.905026 0.520203 0.098 Uiso 1 1 calc R U . . .
H41B H 0.877523 0.972174 0.548313 0.098 Uiso 1 1 calc R U . . .
H41C H 0.948299 0.979637 0.518550 0.098 Uiso 1 1 calc R U . . .
C42 C 1.0437(4) 0.8818(4) 0.5486(2) 0.072(2) Uani 1 1 d . . . . .
H42A H 1.025178 0.840578 0.532217 0.108 Uiso 1 1 calc R U . . .
H42B H 1.069086 0.917472 0.531370 0.108 Uiso 1 1 calc R U . . .
H42C H 1.080504 0.864270 0.568928 0.108 Uiso 1 1 calc R U . . .
C43 C 1.0073(4) 0.9815(4) 0.5942(2) 0.077(2) Uani 1 1 d . . . . .
H43A H 1.035138 1.015125 0.576801 0.115 Uiso 1 1 calc R U . . .
H43B H 0.964681 1.007298 0.606740 0.115 Uiso 1 1 calc R U . . .
H43C H 1.042431 0.962882 0.615008 0.115 Uiso 1 1 calc R U . . .
C44 C 0.7633(3) 0.8732(3) 0.66832(15) 0.0444(13) Uani 1 1 d . . . . .
H44A H 0.759223 0.842607 0.692589 0.053 Uiso 1 1 calc R U . . .
H44B H 0.777523 0.923226 0.677086 0.053 Uiso 1 1 calc R U . . .
C51 C 0.4407(3) 0.7876(4) 0.72076(16) 0.0514(15) Uani 1 1 d . . . . .
C52 C 0.4308(4) 0.8586(4) 0.70757(19) 0.0620(18) Uani 1 1 d . . . . .
C53 C 0.3716(4) 0.8714(5) 0.6790(2) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.364940 0.919586 0.669194 0.085 Uiso 1 1 calc R U . . .
C54 C 0.3227(4) 0.8173(5) 0.6646(2) 0.072(2) Uani 1 1 d . . . . .
C55 C 0.3343(4) 0.7473(5) 0.67922(19) 0.0657(19) Uani 1 1 d . . . . .
H55 H 0.301658 0.709016 0.669768 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3922(3) 0.7312(4) 0.70727(17) 0.0527(16) Uani 1 1 d . . . . .
C57 C 0.2590(4) 0.8337(6) 0.6327(2) 0.092(3) Uani 1 1 d . . . . .
C58 C 0.2932(10) 0.8640(10) 0.5954(5) 0.107(5) Uiso 0.607(13) 1 d . . P A 1
H58A H 0.328369 0.828142 0.583921 0.160 Uiso 0.607(13) 1 calc R U P A 1
H58B H 0.252048 0.874818 0.575855 0.160 Uiso 0.607(13) 1 calc R U P A 1
H58C H 0.321731 0.908867 0.601911 0.160 Uiso 0.607(13) 1 calc R U P A 1
C59 C 0.2121(10) 0.7646(9) 0.6219(5) 0.111(6) Uiso 0.607(13) 1 d . . P A 1
H59A H 0.189554 0.744519 0.646224 0.166 Uiso 0.607(13) 1 calc R U P A 1
H59B H 0.170908 0.777134 0.602695 0.166 Uiso 0.607(13) 1 calc R U P A 1
H59C H 0.245972 0.728273 0.609909 0.166 Uiso 0.607(13) 1 calc R U P A 1
C60 C 0.2048(10) 0.8892(9) 0.6503(5) 0.106(5) Uiso 0.607(13) 1 d . . P A 1
H60A H 0.182352 0.869414 0.674697 0.159 Uiso 0.607(13) 1 calc R U P A 1
H60B H 0.233370 0.934022 0.656771 0.159 Uiso 0.607(13) 1 calc R U P A 1
H60C H 0.163687 0.899972 0.630715 0.159 Uiso 0.607(13) 1 calc R U P A 1
C58B C 0.2807(12) 0.8050(13) 0.5950(6) 0.081(6) Uiso 0.393(13) 1 d . . P A 2
H58D H 0.286553 0.751984 0.597015 0.121 Uiso 0.393(13) 1 calc R U P A 2
H58E H 0.240895 0.816300 0.574797 0.121 Uiso 0.393(13) 1 calc R U P A 2
H58F H 0.329706 0.826924 0.587131 0.121 Uiso 0.393(13) 1 calc R U P A 2
C60B C 0.2524(16) 0.9139(15) 0.6251(9) 0.117(9) Uiso 0.393(13) 1 d . . P A 2
H60D H 0.237388 0.938682 0.649776 0.176 Uiso 0.393(13) 1 calc R U P A 2
H60E H 0.302110 0.932997 0.616404 0.176 Uiso 0.393(13) 1 calc R U P A 2
H60F H 0.213298 0.922373 0.604071 0.176 Uiso 0.393(13) 1 calc R U P A 2
C59B C 0.1829(14) 0.7990(14) 0.6460(8) 0.104(8) Uiso 0.393(13) 1 d . . P A 2
H59D H 0.168644 0.819299 0.672041 0.156 Uiso 0.393(13) 1 calc R U P A 2
H59E H 0.142239 0.809538 0.626111 0.156 Uiso 0.393(13) 1 calc R U P A 2
H59F H 0.189191 0.746074 0.648350 0.156 Uiso 0.393(13) 1 calc R U P A 2
C61 C 0.3985(3) 0.6553(4) 0.72435(18) 0.0554(17) Uani 1 1 d . . . . .
H61A H 0.452628 0.645781 0.732504 0.066 Uiso 1 1 calc R U . . .
H61B H 0.383431 0.619137 0.703503 0.066 Uiso 1 1 calc R U . . .
C62 C 0.3733(3) 0.6523(3) 0.79998(17) 0.0448(14) Uani 1 1 d . . . . .
C63 C 0.3470(3) 0.6466(3) 0.76041(17) 0.0478(14) Uani 1 1 d . . . . .
C64 C 0.2684(3) 0.6414(4) 0.7524(2) 0.0590(17) Uani 1 1 d . . . . .
H64 H 0.251614 0.635056 0.725327 0.071 Uiso 1 1 calc R U . . .
C65 C 0.2130(3) 0.6451(4) 0.7819(2) 0.0637(18) Uani 1 1 d . . . . .
C66 C 0.2406(3) 0.6530(4) 0.8210(2) 0.0567(16) Uani 1 1 d . . . . .
H66 H 0.204576 0.655239 0.842058 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3188(3) 0.6576(3) 0.83073(18) 0.0480(14) Uani 1 1 d . . . . .
C68 C 0.1272(4) 0.6375(5) 0.7701(3) 0.083(2) Uani 1 1 d . . . . .
C69A C 0.1057(8) 0.6921(7) 0.7358(4) 0.089(4) Uiso 0.667(13) 1 d . . P B 1
H69A H 0.142358 0.687125 0.713951 0.134 Uiso 0.667(13) 1 calc R U P B 1
H69B H 0.053604 0.681350 0.725609 0.134 Uiso 0.667(13) 1 calc R U P B 1
H69C H 0.107751 0.742089 0.746274 0.134 Uiso 0.667(13) 1 calc R U P B 1
C70A C 0.1163(6) 0.5594(7) 0.7480(3) 0.065(3) Uiso 0.667(13) 1 d . . P B 1
H70A H 0.153510 0.555056 0.726418 0.097 Uiso 0.667(13) 1 calc R U P B 1
H70B H 0.124974 0.520230 0.767514 0.097 Uiso 0.667(13) 1 calc R U P B 1
H70C H 0.063953 0.555487 0.736809 0.097 Uiso 0.667(13) 1 calc R U P B 1
C71A C 0.0731(7) 0.6451(8) 0.8020(4) 0.074(3) Uiso 0.667(13) 1 d . . P B 1
H71A H 0.020604 0.639326 0.791204 0.111 Uiso 0.667(13) 1 calc R U P B 1
H71B H 0.083095 0.607684 0.822329 0.111 Uiso 0.667(13) 1 calc R U P B 1
H71C H 0.078871 0.693585 0.814235 0.111 Uiso 0.667(13) 1 calc R U P B 1
C69B C 0.097(2) 0.7231(19) 0.7669(12) 0.135(13) Uiso 0.333(13) 1 d . . P B 2
H69D H 0.116653 0.750689 0.790232 0.203 Uiso 0.333(13) 1 calc R U P B 2
H69E H 0.117154 0.745171 0.742348 0.203 Uiso 0.333(13) 1 calc R U P B 2
H69F H 0.041086 0.724074 0.766116 0.203 Uiso 0.333(13) 1 calc R U P B 2
C70B C 0.1043(13) 0.5991(14) 0.7407(6) 0.062(6) Uiso 0.333(13) 1 d . . P B 2
H70D H 0.048103 0.601606 0.738398 0.094 Uiso 0.333(13) 1 calc R U P B 2
H70E H 0.127164 0.617492 0.716089 0.094 Uiso 0.333(13) 1 calc R U P B 2
H70F H 0.119948 0.548351 0.744959 0.094 Uiso 0.333(13) 1 calc R U P B 2
C71B C 0.0809(12) 0.6072(13) 0.8120(6) 0.057(5) Uiso 0.333(13) 1 d . . P B 2
H71D H 0.097797 0.636237 0.835279 0.086 Uiso 0.333(13) 1 calc R U P B 2
H71E H 0.025203 0.612280 0.808003 0.086 Uiso 0.333(13) 1 calc R U P B 2
H71F H 0.093455 0.555777 0.816579 0.086 Uiso 0.333(13) 1 calc R U P B 2
C72 C 0.3408(3) 0.6661(3) 0.87428(17) 0.0506(15) Uani 1 1 d . . . . .
H72A H 0.393640 0.646901 0.878033 0.061 Uiso 1 1 calc R U . . .
H72B H 0.306181 0.634456 0.889919 0.061 Uiso 1 1 calc R U . . .
C73 C 0.3783(3) 0.7993(3) 0.87467(17) 0.0487(15) Uani 1 1 d . . . . .
C74 C 0.3389(3) 0.7420(3) 0.89254(17) 0.0508(15) Uani 1 1 d . . . . .
C75 C 0.3057(4) 0.7553(4) 0.9295(2) 0.069(2) Uani 1 1 d . . . . .
H75 H 0.276903 0.717307 0.941487 0.083 Uiso 1 1 calc R U . . .
C76 C 0.3130(4) 0.8225(5) 0.9498(2) 0.081(2) Uani 1 1 d . . . . .
C77 C 0.3554(4) 0.8765(4) 0.9315(2) 0.072(2) Uani 1 1 d . . . . .
H77 H 0.362296 0.921899 0.944904 0.087 Uiso 1 1 calc R U . . .
C78 C 0.3882(3) 0.8667(4) 0.89420(19) 0.0570(16) Uani 1 1 d . . . . .
C79 C 0.2786(6) 0.8332(6) 0.9909(3) 0.113(3) Uani 1 1 d . . . . .
C80 C 0.3197(7) 0.7802(8) 1.0207(3) 0.156(5) Uani 1 1 d . . . . .
H80A H 0.374903 0.791539 1.021964 0.234 Uiso 1 1 calc R U . . .
H80B H 0.297956 0.785945 1.047436 0.234 Uiso 1 1 calc R U . . .
H80C H 0.312177 0.729835 1.011495 0.234 Uiso 1 1 calc R U . . .
C81 C 0.2971(6) 0.9066(7) 1.0106(3) 0.153(5) Uani 1 1 d . . . . .
H81A H 0.352848 0.915205 1.010273 0.229 Uiso 1 1 calc R U . . .
H81B H 0.270742 0.945519 0.995763 0.229 Uiso 1 1 calc R U . . .
H81C H 0.279756 0.906315 1.038373 0.229 Uiso 1 1 calc R U . . .
C82 C 0.1943(5) 0.8144(9) 0.9898(3) 0.179(6) Uani 1 1 d . . . . .
H82A H 0.172850 0.821529 1.016463 0.268 Uiso 1 1 calc R U . . .
H82B H 0.167496 0.845967 0.970489 0.268 Uiso 1 1 calc R U . . .
H82C H 0.187580 0.763279 0.981624 0.268 Uiso 1 1 calc R U . . .
C83 C 0.4422(4) 0.9228(4) 0.8765(2) 0.0594(17) Uani 1 1 d . . . . .
H83A H 0.494440 0.901454 0.876501 0.071 Uiso 1 1 calc R U . . .
H83B H 0.444046 0.965328 0.894871 0.071 Uiso 1 1 calc R U . . .
C84 C 0.4654(4) 0.9252(4) 0.8008(2) 0.0586(17) Uani 1 1 d . . . . .
C85 C 0.4245(4) 0.9507(3) 0.8346(2) 0.0610(17) Uani 1 1 d . . . . .
C86 C 0.3682(5) 1.0022(4) 0.8283(3) 0.085(2) Uani 1 1 d . . . . .
H86 H 0.340881 1.019237 0.850833 0.102 Uiso 1 1 calc R U . . .
C87 C 0.3488(5) 1.0307(5) 0.7910(3) 0.093(3) Uani 1 1 d . . . . .
C88 C 0.3860(5) 1.0026(5) 0.7586(3) 0.088(2) Uani 1 1 d . . . . .
H88 H 0.371950 1.019169 0.732580 0.106 Uiso 1 1 calc R U . . .
C89 C 0.4433(4) 0.9510(4) 0.7626(2) 0.071(2) Uani 1 1 d . . . . .
C90 C 0.2931(8) 1.0940(7) 0.7860(4) 0.142(4) Uani 1 1 d . . . . .
C91 C 0.3274(10) 1.1624(7) 0.8008(6) 0.227(8) Uani 1 1 d . U . . .
H91A H 0.376520 1.170905 0.787585 0.340 Uiso 1 1 calc R U . . .
H91B H 0.292374 1.202924 0.794904 0.340 Uiso 1 1 calc R U . . .
H91C H 0.336229 1.159189 0.829849 0.340 Uiso 1 1 calc R U . . .
C92 C 0.2773(13) 1.1102(13) 0.7414(5) 0.325(12) Uani 1 1 d . U . . .
H92A H 0.325955 1.121592 0.728267 0.487 Uiso 1 1 calc R U . . .
H92B H 0.253507 1.067379 0.728465 0.487 Uiso 1 1 calc R U . . .
H92C H 0.242518 1.151930 0.738894 0.487 Uiso 1 1 calc R U . . .
C93 C 0.2203(7) 1.0776(7) 0.8041(6) 0.200(7) Uani 1 1 d . U . . .
H93A H 0.200019 1.031529 0.793132 0.300 Uiso 1 1 calc R U . . .
H93B H 0.227624 1.073159 0.833159 0.300 Uiso 1 1 calc R U . . .
H93C H 0.183768 1.116895 0.798214 0.300 Uiso 1 1 calc R U . . .
C94 C 0.4784(4) 0.9209(4) 0.7245(2) 0.070(2) Uani 1 1 d . . . . .
H94A H 0.481557 0.960271 0.704351 0.084 Uiso 1 1 calc R U . . .
H94B H 0.531303 0.903786 0.730509 0.084 Uiso 1 1 calc R U . . .
C101 C 0.6306(3) 0.5828(3) 0.89534(16) 0.0428(13) Uani 1 1 d . . . . .
C102 C 0.5856(3) 0.6067(3) 0.92696(16) 0.0447(14) Uani 1 1 d . . . . .
C103 C 0.6012(4) 0.5776(4) 0.96518(18) 0.0543(16) Uani 1 1 d . . . . .
H103 H 0.569640 0.591955 0.986754 0.065 Uiso 1 1 calc R U . . .
C104 C 0.6602(4) 0.5293(4) 0.97283(18) 0.0623(18) Uani 1 1 d . . . . .
C105 C 0.7050(4) 0.5098(4) 0.94072(18) 0.0568(16) Uani 1 1 d . . . . .
H105 H 0.746222 0.476790 0.945224 0.068 Uiso 1 1 calc R U . . .
C106 C 0.6925(3) 0.5361(3) 0.90222(17) 0.0487(14) Uani 1 1 d . . . . .
C107 C 0.6747(4) 0.4985(4) 1.0149(2) 0.086(3) Uani 1 1 d D . . . .
C10A C 0.6090(6) 0.4638(7) 1.0314(4) 0.065(4) Uiso 0.560(11) 1 d D . P C 1
H10D H 0.563850 0.495041 1.027508 0.098 Uiso 0.560(11) 1 calc R U P C 1
H10E H 0.600030 0.416927 1.017871 0.098 Uiso 0.560(11) 1 calc R U P C 1
H10F H 0.618015 0.455688 1.060095 0.098 Uiso 0.560(11) 1 calc R U P C 1
C10C C 0.6920(8) 0.5686(7) 1.0428(4) 0.090(5) Uiso 0.560(11) 1 d D . P C 1
H10G H 0.736954 0.594827 1.032818 0.134 Uiso 0.560(11) 1 calc R U P C 1
H10H H 0.647221 0.600939 1.042237 0.134 Uiso 0.560(11) 1 calc R U P C 1
H10I H 0.702316 0.552685 1.070400 0.134 Uiso 0.560(11) 1 calc R U P C 1
C10B C 0.7484(5) 0.4552(6) 1.0191(3) 0.049(3) Uiso 0.560(11) 1 d D . P C 1
H10J H 0.790743 0.482558 1.007061 0.074 Uiso 0.560(11) 1 calc R U P C 1
H10K H 0.760128 0.446972 1.047537 0.074 Uiso 0.560(11) 1 calc R U P C 1
H10L H 0.742143 0.408211 1.005313 0.074 Uiso 0.560(11) 1 calc R U P C 1
C10D C 0.6109(7) 0.5141(9) 1.0438(4) 0.065(5) Uiso 0.440(11) 1 d D . P C 2
H10M H 0.561576 0.516025 1.029104 0.098 Uiso 0.440(11) 1 calc R U P C 2
H10N H 0.609024 0.475297 1.063912 0.098 Uiso 0.440(11) 1 calc R U P C 2
H10O H 0.620683 0.560996 1.057155 0.098 Uiso 0.440(11) 1 calc R U P C 2
C10E C 0.6474(12) 0.4153(8) 1.0061(7) 0.113(8) Uiso 0.440(11) 1 d D . P C 2
H10P H 0.593828 0.414994 0.996311 0.170 Uiso 0.440(11) 1 calc R U P C 2
H10Q H 0.680352 0.393655 0.985733 0.170 Uiso 0.440(11) 1 calc R U P C 2
H10R H 0.651458 0.386893 1.030850 0.170 Uiso 0.440(11) 1 calc R U P C 2
C10F C 0.7522(7) 0.4929(11) 1.0287(5) 0.080(5) Uiso 0.440(11) 1 d D . P C 2
H10S H 0.785566 0.482758 1.006018 0.121 Uiso 0.440(11) 1 calc R U P C 2
H10T H 0.768172 0.538967 1.041496 0.121 Uiso 0.440(11) 1 calc R U P C 2
H10U H 0.756513 0.453267 1.048253 0.121 Uiso 0.440(11) 1 calc R U P C 2
C111 C 0.7496(4) 0.5171(4) 0.86917(17) 0.0551(16) Uani 1 1 d . . . . .
H11C H 0.766282 0.465833 0.872376 0.066 Uiso 1 1 calc R U . . .
H11D H 0.723508 0.521520 0.842660 0.066 Uiso 1 1 calc R U . . .
C112 C 0.8241(3) 0.6286(3) 0.84676(15) 0.0460(14) Uani 1 1 d . . . . .
C113 C 0.8194(3) 0.5663(4) 0.87052(17) 0.0533(16) Uani 1 1 d . . . . .
C114 C 0.8800(4) 0.5535(4) 0.89716(18) 0.0642(18) Uani 1 1 d . . . . .
H114 H 0.878993 0.510435 0.912921 0.077 Uiso 1 1 calc R U . . .
C115 C 0.9431(4) 0.6018(5) 0.9018(2) 0.074(2) Uani 1 1 d . . . . .
C116 C 0.9423(3) 0.6645(4) 0.87938(18) 0.0593(17) Uani 1 1 d . . . . .
H116 H 0.983325 0.698449 0.883064 0.071 Uiso 1 1 calc R U . . .
C117 C 0.8845(3) 0.6808(4) 0.85164(16) 0.0487(15) Uani 1 1 d . . . . .
C118 C 1.0101(4) 0.5873(6) 0.9332(3) 0.092(3) Uani 1 1 d . . . . .
C119 C 1.0725(6) 0.6473(6) 0.9324(3) 0.128(4) Uani 1 1 d . . . . .
H11E H 1.049421 0.694530 0.938714 0.192 Uiso 1 1 calc R U . . .
H11F H 1.112877 0.636243 0.952417 0.192 Uiso 1 1 calc R U . . .
H11G H 1.095047 0.649167 0.905746 0.192 Uiso 1 1 calc R U . . .
C120 C 0.9768(6) 0.5901(6) 0.9759(3) 0.115(3) Uani 1 1 d . . . . .
H12A H 0.957970 0.639372 0.981428 0.173 Uiso 1 1 calc R U . . .
H12B H 0.934140 0.555148 0.977772 0.173 Uiso 1 1 calc R U . . .
H12C H 1.017139 0.577515 0.995569 0.173 Uiso 1 1 calc R U . . .
C121 C 1.0393(6) 0.5122(6) 0.9239(3) 0.134(4) Uani 1 1 d . . . . .
H12D H 0.996723 0.477132 0.924940 0.200 Uiso 1 1 calc R U . . .
H12E H 1.061280 0.511782 0.897086 0.200 Uiso 1 1 calc R U . . .
H12F H 1.079110 0.498858 0.943756 0.200 Uiso 1 1 calc R U . . .
C122 C 0.8852(3) 0.7529(3) 0.82968(16) 0.0505(15) Uani 1 1 d . . . . .
H12G H 0.853331 0.748410 0.804878 0.061 Uiso 1 1 calc R U . . .
H12H H 0.938565 0.764359 0.821794 0.061 Uiso 1 1 calc R U . . .
C123 C 0.7770(3) 0.8347(3) 0.85327(17) 0.0504(15) Uani 1 1 d . . . . .
C124 C 0.8548(3) 0.8152(4) 0.85492(18) 0.0529(15) Uani 1 1 d . . . . .
C125 C 0.9024(4) 0.8525(4) 0.8823(2) 0.0687(19) Uani 1 1 d . . . . .
H125 H 0.955712 0.840992 0.883319 0.082 Uiso 1 1 calc R U . . .
C126 C 0.8751(4) 0.9057(5) 0.9080(2) 0.081(2) Uani 1 1 d . . . . .
C127 C 0.7984(4) 0.9217(4) 0.9059(2) 0.073(2) Uani 1 1 d . . . . .
H127 H 0.779031 0.958299 0.923177 0.088 Uiso 1 1 calc R U . . .
C128 C 0.7475(3) 0.8866(4) 0.87944(17) 0.0541(16) Uani 1 1 d . . . . .
C129 C 0.9297(5) 0.9443(6) 0.9377(3) 0.125(4) Uani 1 1 d . . . . .
C130 C 0.9084(9) 1.0195(6) 0.9430(5) 0.200(7) Uani 1 1 d . . . . .
H13A H 0.855505 1.026623 0.933111 0.300 Uiso 1 1 calc R U . . .
H13B H 0.911754 1.032233 0.971547 0.300 Uiso 1 1 calc R U . . .
H13C H 0.943389 1.050802 0.927984 0.300 Uiso 1 1 calc R U . . .
C131 C 0.8918(9) 0.9290(11) 0.9827(5) 0.224(8) Uani 1 1 d . . . . .
H13D H 0.839844 0.949423 0.983410 0.336 Uiso 1 1 calc R U . . .
H13E H 0.889400 0.876368 0.987580 0.336 Uiso 1 1 calc R U . . .
H13F H 0.924136 0.952307 1.003547 0.336 Uiso 1 1 calc R U . . .
C132 C 0.9958(7) 0.9115(8) 0.9470(4) 0.220(8) Uani 1 1 d . . . . .
H13G H 0.992237 0.859831 0.939606 0.330 Uiso 1 1 calc R U . . .
H13H H 1.037666 0.934611 0.932308 0.330 Uiso 1 1 calc R U . . .
H13I H 1.006031 0.916041 0.975872 0.330 Uiso 1 1 calc R U . . .
C133 C 0.6615(3) 0.9007(3) 0.88137(18) 0.0555(16) Uani 1 1 d . . . . .
H13J H 0.653158 0.952759 0.887873 0.067 Uiso 1 1 calc R U . . .
H13K H 0.637731 0.890932 0.854688 0.067 Uiso 1 1 calc R U . . .
C134 C 0.5839(3) 0.7882(3) 0.90216(15) 0.0448(14) Uani 1 1 d . . . . .
C135 C 0.6220(3) 0.8539(3) 0.91235(16) 0.0476(14) Uani 1 1 d . . . . .
C136 C 0.6264(4) 0.8726(4) 0.95267(19) 0.0593(17) Uani 1 1 d . . . . .
H136 H 0.650968 0.917125 0.960067 0.071 Uiso 1 1 calc R U . . .
C137 C 0.5963(4) 0.8288(4) 0.98297(17) 0.0578(17) Uani 1 1 d . . . . .
C138 C 0.5620(4) 0.7638(4) 0.97153(17) 0.0588(17) Uani 1 1 d . . . . .
H138 H 0.541574 0.733027 0.991595 0.071 Uiso 1 1 calc R U . . .
C139 C 0.5563(3) 0.7418(3) 0.93160(16) 0.0478(14) Uani 1 1 d . . . . .
C140 C 0.6009(5) 0.8543(5) 1.0265(2) 0.084(2) Uani 1 1 d . . . . .
C141 C 0.6840(6) 0.8742(6) 1.0384(2) 0.122(4) Uani 1 1 d . . . . .
H14A H 0.685981 0.890417 1.066372 0.183 Uiso 1 1 calc R U . . .
H14B H 0.716874 0.831319 1.035198 0.183 Uiso 1 1 calc R U . . .
H14C H 0.702237 0.913523 1.021080 0.183 Uiso 1 1 calc R U . . .
C142 C 0.5486(6) 0.9203(5) 1.0308(3) 0.115(3) Uani 1 1 d . . . . .
H14D H 0.550732 0.937622 1.058675 0.173 Uiso 1 1 calc R U . . .
H14E H 0.565961 0.959327 1.013067 0.173 Uiso 1 1 calc R U . . .
H14F H 0.495599 0.906550 1.023583 0.173 Uiso 1 1 calc R U . . .
C143 C 0.5715(6) 0.7962(5) 1.0553(2) 0.111(3) Uani 1 1 d . . . . .
H14G H 0.575453 0.814687 1.082866 0.167 Uiso 1 1 calc R U . . .
H14H H 0.517635 0.784663 1.048673 0.167 Uiso 1 1 calc R U . . .
H14I H 0.602678 0.752021 1.052838 0.167 Uiso 1 1 calc R U . . .
C144 C 0.5255(3) 0.6658(3) 0.92163(17) 0.0481(14) Uani 1 1 d . . . . .
H14J H 0.481518 0.654911 0.939102 0.058 Uiso 1 1 calc R U . . .
H14K H 0.506279 0.665083 0.893508 0.058 Uiso 1 1 calc R U . . .
C151 C 0.6522(3) 0.3538(3) 0.71955(17) 0.0481(15) Uani 1 1 d . . . . .
C152 C 0.6447(4) 0.3068(3) 0.68687(18) 0.0549(16) Uani 1 1 d . . . . .
C153 C 0.6417(5) 0.2315(4) 0.6947(2) 0.075(2) Uani 1 1 d . . . . .
H153 H 0.637158 0.198779 0.672603 0.090 Uiso 1 1 calc R U . . .
C154 C 0.6451(5) 0.2031(4) 0.7329(2) 0.088(3) Uani 1 1 d . . . . .
C155 C 0.6534(5) 0.2522(4) 0.7644(2) 0.075(2) Uani 1 1 d . . . . .
H155 H 0.655085 0.234045 0.791061 0.091 Uiso 1 1 calc R U . . .
C156 C 0.6594(4) 0.3276(3) 0.75842(18) 0.0556(16) Uani 1 1 d . . . . .
C157 C 0.6380(8) 0.1199(4) 0.7418(3) 0.131(5) Uani 1 1 d . . . . .
C158 C 0.7059(9) 0.0964(6) 0.7761(4) 0.161(6) Uani 1 1 d . . . . .
H15A H 0.699072 0.125211 0.800609 0.241 Uiso 1 1 calc R U . . .
H15B H 0.700958 0.044433 0.782313 0.241 Uiso 1 1 calc R U . . .
H15C H 0.757069 0.106097 0.765407 0.241 Uiso 1 1 calc R U . . .
C159 C 0.5661(8) 0.1049(6) 0.7628(4) 0.165(5) Uani 1 1 d . . . . .
H15D H 0.561077 0.139216 0.785171 0.248 Uiso 1 1 calc R U . . .
H15E H 0.522284 0.110532 0.744147 0.248 Uiso 1 1 calc R U . . .
H15F H 0.566901 0.054876 0.773107 0.248 Uiso 1 1 calc R U . . .
C160 C 0.6550(8) 0.0733(4) 0.7072(3) 0.130(4) Uani 1 1 d . . . . .
H16A H 0.704021 0.088322 0.695729 0.195 Uiso 1 1 calc R U . . .
H16B H 0.658373 0.022339 0.715890 0.195 Uiso 1 1 calc R U . . .
H16C H 0.613756 0.077995 0.686930 0.195 Uiso 1 1 calc R U . . .
C161 C 0.6468(3) 0.3324(4) 0.64334(17) 0.0545(16) Uani 1 1 d . . . . .
H16D H 0.608721 0.303826 0.627297 0.065 Uiso 1 1 calc R U . . .
H16E H 0.631383 0.384235 0.642195 0.065 Uiso 1 1 calc R U . . .
C162 C 0.7789(4) 0.3807(3) 0.62667(16) 0.0498(15) Uani 1 1 d . . . . .
C163 C 0.7257(4) 0.3244(3) 0.62460(16) 0.0511(15) Uani 1 1 d . . . . .
C164 C 0.7480(4) 0.2584(3) 0.60706(18) 0.0605(17) Uani 1 1 d . . . . .
H164 H 0.711492 0.219739 0.604894 0.073 Uiso 1 1 calc R U . . .
C165 C 0.8207(4) 0.2477(3) 0.59293(19) 0.0622(18) Uani 1 1 d . . . . .
C166 C 0.8733(4) 0.3041(4) 0.5969(2) 0.0667(19) Uani 1 1 d . . . . .
H166 H 0.923734 0.297188 0.587009 0.080 Uiso 1 1 calc R U . . .
C167 C 0.8555(4) 0.3714(3) 0.61500(18) 0.0535(16) Uani 1 1 d . . . . .
C168 C 0.8409(5) 0.1747(4) 0.5735(2) 0.082(2) Uani 1 1 d . . . . .
C169 C 0.7905(6) 0.1643(4) 0.5355(2) 0.097(3) Uani 1 1 d . . . . .
H16F H 0.736029 0.166837 0.542514 0.145 Uiso 1 1 calc R U . . .
H16G H 0.802172 0.202807 0.516189 0.145 Uiso 1 1 calc R U . . .
H16H H 0.801107 0.116577 0.523503 0.145 Uiso 1 1 calc R U . . .
C170 C 0.9251(5) 0.1705(4) 0.5616(3) 0.098(3) Uani 1 1 d . . . . .
H17A H 0.934971 0.122854 0.549360 0.147 Uiso 1 1 calc R U . . .
H17B H 0.936166 0.209147 0.542272 0.147 Uiso 1 1 calc R U . . .
H17C H 0.958239 0.176798 0.585455 0.147 Uiso 1 1 calc R U . . .
C171 C 0.8239(5) 0.1118(4) 0.6030(3) 0.087(3) Uani 1 1 d . . . . .
H17D H 0.769864 0.113943 0.610943 0.131 Uiso 1 1 calc R U . . .
H17E H 0.833646 0.064896 0.589926 0.131 Uiso 1 1 calc R U . . .
H17F H 0.857274 0.116707 0.626897 0.131 Uiso 1 1 calc R U . . .
C172 C 0.9179(4) 0.4284(3) 0.62343(18) 0.0540(16) Uani 1 1 d . . . . .
H17G H 0.954716 0.428310 0.601138 0.065 Uiso 1 1 calc R U . . .
H17H H 0.894014 0.477252 0.624563 0.065 Uiso 1 1 calc R U . . .
C173 C 0.9418(3) 0.4509(4) 0.6984(2) 0.0552(16) Uani 1 1 d . . . . .
C174 C 0.9610(4) 0.4143(4) 0.6623(2) 0.0582(17) Uani 1 1 d . . . . .
C175 C 1.0170(5) 0.3621(5) 0.6652(2) 0.082(2) Uani 1 1 d . . . . .
H175 H 1.030079 0.337193 0.641238 0.098 Uiso 1 1 calc R U . . .
C176 C 1.0556(5) 0.3428(6) 0.6997(3) 0.106(3) Uani 1 1 d . . . . .
C177 C 1.0335(4) 0.3784(5) 0.7341(3) 0.089(3) Uani 1 1 d . . . . .
H177 H 1.058182 0.365901 0.758713 0.107 Uiso 1 1 calc R U . . .
C178 C 0.9774(4) 0.4311(4) 0.7344(2) 0.0664(19) Uani 1 1 d . . . . .
C179 C 1.1188(8) 0.2867(9) 0.7017(4) 0.160(5) Uani 1 1 d . . . . .
C180 C 1.1320(10) 0.2453(8) 0.6699(4) 0.211(7) Uani 1 1 d . U . . .
H18A H 1.174449 0.211877 0.675983 0.316 Uiso 1 1 calc R U . . .
H18B H 1.085501 0.217070 0.663010 0.316 Uiso 1 1 calc R U . . .
H18C H 1.145606 0.276326 0.647245 0.316 Uiso 1 1 calc R U . . .
C181 C 1.1958(9) 0.3259(12) 0.7164(10) 0.372(17) Uani 1 1 d . U . . .
H18D H 1.185385 0.356295 0.739884 0.558 Uiso 1 1 calc R U . . .
H18E H 1.234406 0.289108 0.723546 0.558 Uiso 1 1 calc R U . . .
H18F H 1.215356 0.356640 0.694809 0.558 Uiso 1 1 calc R U . . .
C182 C 1.0993(10) 0.2307(9) 0.7390(4) 0.225(8) Uani 1 1 d . U . . .
H18G H 1.089130 0.259136 0.763214 0.337 Uiso 1 1 calc R U . . .
H18H H 1.053768 0.201280 0.731826 0.337 Uiso 1 1 calc R U . . .
H18I H 1.143276 0.198505 0.743922 0.337 Uiso 1 1 calc R U . . .
C183 C 0.9541(4) 0.4636(4) 0.7743(2) 0.0646(18) Uani 1 1 d . . . . .
H18J H 1.000528 0.469277 0.791722 0.078 Uiso 1 1 calc R U . . .
H18K H 0.932268 0.512674 0.769673 0.078 Uiso 1 1 calc R U . . .
C184 C 0.8166(4) 0.4268(3) 0.78867(16) 0.0486(14) Uani 1 1 d . . . . .
C185 C 0.8955(4) 0.4169(4) 0.79567(19) 0.0613(18) Uani 1 1 d . . . . .
C186 C 0.9207(5) 0.3613(5) 0.8208(2) 0.083(2) Uani 1 1 d . . . . .
H186 H 0.974393 0.356485 0.825995 0.100 Uiso 1 1 calc R U . . .
C187 C 0.8707(5) 0.3125(5) 0.8386(2) 0.084(2) Uani 1 1 d . . . . .
C188 C 0.7927(4) 0.3207(4) 0.8297(2) 0.0696(19) Uani 1 1 d . . . . .
H188 H 0.757327 0.287470 0.841174 0.083 Uiso 1 1 calc R U . . .
C189 C 0.7636(4) 0.3762(3) 0.80427(17) 0.0517(15) Uani 1 1 d . . . . .
C190 C 0.8997(6) 0.2548(7) 0.8681(4) 0.133(4) Uani 1 1 d . . . . .
C191 C 0.8393(8) 0.2035(7) 0.8813(4) 0.172(5) Uani 1 1 d . U . . .
H19D H 0.817219 0.177809 0.857954 0.257 Uiso 1 1 calc R U . . .
H19E H 0.861899 0.168073 0.899968 0.257 Uiso 1 1 calc R U . . .
H19F H 0.798702 0.230745 0.894753 0.257 Uiso 1 1 calc R U . . .
C192 C 0.9662(11) 0.2142(10) 0.8473(6) 0.273(10) Uani 1 1 d . U . . .
H19G H 1.005116 0.249535 0.838954 0.410 Uiso 1 1 calc R U . . .
H19H H 0.989619 0.179435 0.866154 0.410 Uiso 1 1 calc R U . . .
H19I H 0.945912 0.187805 0.823777 0.410 Uiso 1 1 calc R U . . .
C193 C 0.9311(14) 0.2924(9) 0.9055(5) 0.282(11) Uani 1 1 d . U . . .
H19J H 0.971495 0.327090 0.898103 0.423 Uiso 1 1 calc R U . . .
H19K H 0.889445 0.318622 0.918655 0.423 Uiso 1 1 calc R U . . .
H19L H 0.952642 0.255951 0.923870 0.423 Uiso 1 1 calc R U . . .
C194 C 0.6778(3) 0.3769(3) 0.79385(17) 0.0535(16) Uani 1 1 d . . . . .
H19M H 0.648403 0.360431 0.817327 0.064 Uiso 1 1 calc R U . . .
H19N H 0.661713 0.427325 0.787430 0.064 Uiso 1 1 calc R U . . .
C201 C 0.7611(4) 0.7162(4) 0.9328(2) 0.0684(18) Uiso 1 1 d . . . . .
C202 C 0.8000(7) 0.7229(7) 0.9716(4) 0.141(4) Uiso 1 1 d . . . . .
H20M H 0.830764 0.767825 0.972334 0.212 Uiso 1 1 calc R U . . .
H20N H 0.833873 0.680827 0.975760 0.212 Uiso 1 1 calc R U . . .
H20O H 0.761767 0.724390 0.992770 0.212 Uiso 1 1 calc R U . . .
C203 C 0.5180(5) 0.4540(5) 0.8667(3) 0.099(3) Uiso 1 1 d . . . . .
C204 C 0.5322(6) 0.3993(6) 0.9011(3) 0.117(3) Uiso 1 1 d . . . . .
H20D H 0.544745 0.425957 0.925872 0.176 Uiso 1 1 calc R U . . .
H20E H 0.575132 0.367280 0.894322 0.176 Uiso 1 1 calc R U . . .
H20F H 0.485700 0.369802 0.904882 0.176 Uiso 1 1 calc R U . . .
C205 C 0.4826(5) 0.5145(4) 0.6398(2) 0.077(2) Uiso 1 1 d . . . . .
C206 C 0.4234(5) 0.5215(5) 0.6080(2) 0.088(2) Uiso 1 1 d . . . . .
H20G H 0.446738 0.541329 0.583867 0.132 Uiso 1 1 calc R U . . .
H20H H 0.382833 0.554374 0.617049 0.132 Uiso 1 1 calc R U . . .
H20I H 0.401115 0.473381 0.602031 0.132 Uiso 1 1 calc R U . . .
C207 C 0.8403(4) 0.2902(4) 0.7151(2) 0.073(2) Uiso 1 1 d . . . . .
C208 C 0.8697(7) 0.2138(7) 0.7184(4) 0.149(4) Uiso 1 1 d . . . . .
H20J H 0.826347 0.179492 0.716891 0.224 Uiso 1 1 calc R U . . .
H20K H 0.897274 0.207947 0.744055 0.224 Uiso 1 1 calc R U . . .
H20L H 0.904807 0.204039 0.696355 0.224 Uiso 1 1 calc R U . . .
C209 C 0.9376(4) 0.8088(4) 0.7177(2) 0.0676(18) Uiso 1 1 d . . . . .
C210 C 0.9927(5) 0.8572(4) 0.7006(2) 0.083(2) Uiso 1 1 d . . . . .
H21P H 1.010267 0.836950 0.675158 0.125 Uiso 1 1 calc R U . . .
H21Q H 1.036759 0.863087 0.719131 0.125 Uiso 1 1 calc R U . . .
H21R H 0.968847 0.904832 0.695807 0.125 Uiso 1 1 calc R U . . .
C211 C 0.8841(6) 0.3769(6) 0.4874(3) 0.105(3) Uiso 1 1 d . . . . .
C212 C 0.8434(6) 0.4243(5) 0.5125(3) 0.106(3) Uiso 1 1 d . . . . .
H21D H 0.879622 0.457425 0.526286 0.159 Uiso 1 1 calc R U . . .
H21E H 0.815461 0.395738 0.532368 0.159 Uiso 1 1 calc R U . . .
H21F H 0.806662 0.452764 0.496374 0.159 Uiso 1 1 calc R U . . .
C213 C 0.5962(8) 0.1665(9) 0.8724(4) 0.152(5) Uiso 1 1 d . . . . .
C214 C 0.5631(9) 0.0889(8) 0.8717(5) 0.181(6) Uiso 1 1 d . . . . .
H21G H 0.508780 0.090436 0.863320 0.272 Uiso 1 1 calc R U . . .
H21H H 0.567599 0.067743 0.898551 0.272 Uiso 1 1 calc R U . . .
H21I H 0.591795 0.059030 0.852731 0.272 Uiso 1 1 calc R U . . .
C215 C 0.6775(5) 0.7924(5) 0.5134(3) 0.098(3) Uiso 1 1 d . . . . .
C216 C 0.7119(4) 0.7827(4) 0.5518(2) 0.0648(17) Uiso 1 1 d . . . . .
H21J H 0.708073 0.731251 0.559476 0.097 Uiso 1 1 calc R U . . .
H21K H 0.685281 0.812874 0.571412 0.097 Uiso 1 1 calc R U . . .
H21L H 0.766249 0.797133 0.551049 0.097 Uiso 1 1 calc R U . . .
C217 C 0.1774(10) 0.5574(8) 0.6366(5) 0.162(5) Uiso 1 1 d . . . . .
C218 C 0.0962(6) 0.5554(6) 0.6332(3) 0.112(3) Uiso 1 1 d . . . . .
H21M H 0.078000 0.505284 0.637006 0.169 Uiso 1 1 calc R U . . .
H21N H 0.080189 0.572425 0.606506 0.169 Uiso 1 1 calc R U . . .
H21O H 0.074201 0.587142 0.653660 0.169 Uiso 1 1 calc R U . . .
C219 C 0.4079(11) 0.3023(12) 0.6384(6) 0.203(7) Uiso 1 1 d . . . . .
C220 C 0.4171(11) 0.2261(10) 0.6233(6) 0.231(8) Uiso 1 1 d . . . . .
H22C H 0.467488 0.207408 0.631977 0.346 Uiso 1 1 calc R U . . .
H22D H 0.413481 0.225716 0.593981 0.346 Uiso 1 1 calc R U . . .
H22E H 0.376407 0.195144 0.634179 0.346 Uiso 1 1 calc R U . . .
N1 N 0.7302(3) 0.7108(3) 0.90305(15) 0.0502(12) Uiso 1 1 d . . . . .
N2 N 0.5092(3) 0.4991(3) 0.84317(16) 0.0564(13) Uiso 1 1 d . . . . .
N3 N 0.5302(3) 0.5112(3) 0.66537(15) 0.0554(12) Uiso 1 1 d . . . . .
N4 N 0.8177(3) 0.3455(3) 0.71139(15) 0.0552(13) Uiso 1 1 d . . . . .
N5 N 0.8923(4) 0.7696(3) 0.73127(18) 0.0736(16) Uiso 1 1 d . . . . .
N6 N 0.9173(6) 0.3394(6) 0.4653(3) 0.157(4) Uiso 1 1 d . . . . .
N7 N 0.6034(6) 0.2281(6) 0.8714(3) 0.148(3) Uiso 1 1 d . . . . .
N8 N 0.6510(6) 0.7992(6) 0.4809(3) 0.146(3) Uiso 1 1 d . . . . .
N9 N 0.2418(10) 0.5436(8) 0.6509(5) 0.210(6) Uiso 1 1 d . . . . .
N10 N 0.3959(11) 0.3555(11) 0.6559(6) 0.256(8) Uiso 1 1 d . . . . .
N11 N 0.2714(5) 0.8386(5) 0.7772(3) 0.040(2) Uiso 0.5 1 d . . P . .
C221 C 0.2033(10) 0.8744(9) 0.7672(5) 0.080(4) Uiso 0.5 1 d . . P . .
C222 C 0.1464(14) 0.8939(13) 0.7688(7) 0.129(7) Uiso 0.5 1 d . . P . .
H22F H 0.114984 0.858986 0.783666 0.193 Uiso 0.5 1 calc R U P . .
H22G H 0.124827 0.899616 0.741674 0.193 Uiso 0.5 1 calc R U P . .
H22H H 0.146449 0.941130 0.782665 0.193 Uiso 0.5 1 calc R U P . .
N12 N 0.2868(12) 0.4627(11) 0.8189(6) 0.137(6) Uiso 0.5 1 d . . P . .
C224 C 0.1535(14) 0.3854(13) 0.8324(8) 0.139(8) Uiso 0.5 1 d . . P . .
H22I H 0.145501 0.352297 0.809540 0.209 Uiso 0.5 1 calc R U P . .
H22J H 0.107650 0.415563 0.835719 0.209 Uiso 0.5 1 calc R U P . .
H22K H 0.162773 0.356783 0.856777 0.209 Uiso 0.5 1 calc R U P . .
C223 C 0.2102(16) 0.4253(14) 0.8263(8) 0.141(8) Uiso 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.041(4) . ?
Sc1 O5 2.076(4) . ?
Sc1 O17 2.082(3) . ?
Sc1 O20 2.132(4) . ?
Sc1 O21 2.143(4) . ?
Sc1 O18 2.176(4) . ?
Sc1 Sc8 3.1631(13) . ?
Sc1 Sc2 3.2300(13) . ?
Sc1 Sc3 3.6438(14) . ?
Sc2 O7 1.914(4) . ?
Sc2 O8 2.056(4) . ?
Sc2 O12 2.133(4) . ?
Sc2 O17 2.157(3) . ?
Sc2 O5 2.171(4) . ?
Sc2 O6 2.228(4) . ?
Sc2 Sc3 3.2895(15) . ?
Sc2 Sc4 3.3789(15) . ?
Sc3 O11 2.017(4) . ?
Sc3 O17 2.018(3) . ?
Sc3 O12 2.098(4) . ?
Sc3 O10 2.108(4) . ?
Sc3 O9 2.110(4) . ?
Sc3 N1 2.301(5) . ?
Sc3 Sc4 3.2269(14) . ?
Sc3 Sc5 3.6105(14) . ?
Sc4 O19 2.014(3) . ?
Sc4 O23 2.098(4) . ?
Sc4 O6 2.117(4) . ?
Sc4 O9 2.127(4) . ?
Sc4 O17 2.181(4) . ?
Sc4 N2 2.244(6) . ?
Sc4 Sc6 3.1570(13) . ?
Sc5 O19 1.990(4) . ?
Sc5 O10 2.085(3) . ?
Sc5 O16 2.090(4) . ?
Sc5 O22 2.143(3) . ?
Sc5 O20 2.159(4) . ?
Sc5 O24 2.208(4) . ?
Sc5 Sc6 3.1344(14) . ?
Sc5 Sc7 3.1538(14) . ?
Sc5 Sc8 3.4566(14) . ?
Sc6 O19 1.995(4) . ?
Sc6 O13 2.067(4) . ?
Sc6 O23 2.072(4) . ?
Sc6 O21 2.130(4) . ?
Sc6 O22 2.172(3) . ?
Sc6 N3 2.282(5) . ?
Sc6 Sc7 3.2529(15) . ?
Sc6 Sc8 3.4370(15) . ?
Sc7 O14 2.005(4) . ?
Sc7 O22 2.014(4) . ?
Sc7 O15 2.045(4) . ?
Sc7 O16 2.135(4) . ?
Sc7 O13 2.164(4) . ?
Sc7 N4 2.299(6) . ?
Sc8 O4 1.944(4) . ?
Sc8 O2 1.962(4) . ?
Sc8 O22 2.147(4) . ?
Sc8 O1 2.294(4) . ?
Sc8 O3 2.333(4) . ?
Sc8 O20 2.358(3) . ?
Sc8 O21 2.394(3) . ?
O1 C1 1.366(6) . ?
O2 C12 1.350(6) . ?
O3 C23 1.404(6) . ?
O4 C34 1.336(6) . ?
O5 C51 1.381(7) . ?
O6 C62 1.388(6) . ?
O7 C73 1.325(6) . ?
O8 C84 1.349(7) . ?
O9 C101 1.379(6) . ?
O10 C112 1.385(6) . ?
O11 C123 1.367(6) . ?
O12 C134 1.380(6) . ?
O13 C151 1.376(7) . ?
O14 C162 1.373(7) . ?
O15 C173 1.360(7) . ?
O16 C184 1.379(7) . ?
C1 C6 1.396(7) . ?
C1 C2 1.414(8) . ?
C2 C3 1.382(8) . ?
C2 C44 1.513(8) . ?
C3 C4 1.387(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 C7 1.521(9) . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.520(8) . ?
C7 C10 1.528(9) . ?
C7 C8 1.532(10) . ?
C7 C9 1.554(10) . ?
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 1.516(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(8) . ?
C12 C17 1.403(8) . ?
C13 C14 1.391(8) . ?
C14 C15 1.396(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(9) . ?
C15 C18 1.535(9) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9500 . ?
C17 C22 1.513(8) . ?
C18 C19 1.531(10) . ?
C18 C20 1.533(11) . ?
C18 C21 1.537(10) . ?
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(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.381(8) . ?
C23 C28 1.392(8) . ?
C24 C25 1.409(8) . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(9) . ?
C26 C29 1.529(9) . ?
C27 C28 1.389(8) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(8) . ?
C29 C32 1.516(12) . ?
C29 C30 1.529(12) . ?
C29 C31 1.538(12) . ?
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 1.513(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.406(8) . ?
C34 C35 1.407(8) . ?
C35 C36 1.392(8) . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(8) . ?
C37 C40 1.531(8) . ?
C38 C39 1.386(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.528(7) . ?
C40 C43 1.526(10) . ?
C40 C42 1.534(9) . ?
C40 C41 1.542(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 C52 1.385(9) . ?
C51 C56 1.399(9) . ?
C52 C53 1.411(9) . ?
C52 C94 1.509(10) . ?
C53 C54 1.382(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(10) . ?
C54 C57 1.552(10) . ?
C55 C56 1.394(8) . ?
C55 H55 0.9500 . ?
C56 C61 1.510(9) . ?
C57 C58B 1.42(2) . ?
C57 C58 1.497(18) . ?
C57 C60B 1.50(3) . ?
C57 C60 1.514(17) . ?
C57 C59B 1.54(3) . ?
C57 C59 1.540(19) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C61 C63 1.521(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.392(8) . ?
C62 C67 1.413(8) . ?
C63 C64 1.389(8) . ?
C64 C65 1.391(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(9) . ?
C65 C68 1.541(9) . ?
C66 C67 1.393(8) . ?
C66 H66 0.9500 . ?
C67 C72 1.503(8) . ?
C68 C70B 1.26(2) . ?
C68 C71A 1.441(13) . ?
C68 C69A 1.564(15) . ?
C68 C70A 1.615(14) . ?
C68 C69B 1.66(3) . ?
C68 C71B 1.72(2) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72 C74 1.519(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.393(8) . ?
C73 C78 1.403(8) . ?
C74 C75 1.390(8) . ?
C75 C76 1.408(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(10) . ?
C76 C79 1.520(10) . ?
C77 C78 1.390(9) . ?
C77 H77 0.9500 . ?
C78 C83 1.516(9) . ?
C79 C82 1.503(13) . ?
C79 C81 1.525(14) . ?
C79 C80 1.558(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.518(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C89 1.408(10) . ?
C84 C85 1.421(10) . ?
C85 C86 1.377(9) . ?
C86 C87 1.385(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.370(13) . ?
C87 C90 1.523(13) . ?
C88 C89 1.382(10) . ?
C88 H88 0.9500 . ?
C89 C94 1.521(11) . ?
C90 C93 1.442(18) . ?
C90 C91 1.47(2) . ?
C90 C92 1.54(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 C106 1.393(8) . ?
C101 C102 1.395(7) . ?
C102 C103 1.406(8) . ?
C102 C144 1.515(8) . ?
C103 C104 1.379(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(8) . ?
C104 C107 1.530(9) . ?
C105 C106 1.387(8) . ?
C105 H105 0.9500 . ?
C106 C111 1.538(8) . ?
C107 C10F 1.421(12) . ?
C107 C10A 1.424(10) . ?
C107 C10D 1.510(11) . ?
C107 C10B 1.515(9) . ?
C107 C10C 1.608(11) . ?
C107 C10E 1.620(13) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C10B H10J 0.9800 . ?
C10B H10K 0.9800 . ?
C10B H10L 0.9800 . ?
C10D H10M 0.9800 . ?
C10D H10N 0.9800 . ?
C10D H10O 0.9800 . ?
C10E H10P 0.9800 . ?
C10E H10Q 0.9800 . ?
C10E H10R 0.9800 . ?
C10F H10S 0.9800 . ?
C10F H10T 0.9800 . ?
C10F H10U 0.9800 . ?
C111 C113 1.508(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.394(8) . ?
C112 C117 1.424(8) . ?
C113 C114 1.387(8) . ?
C114 C115 1.412(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.375(10) . ?
C115 C118 1.575(10) . ?
C116 C117 1.386(8) . ?
C116 H116 0.9500 . ?
C117 C122 1.514(9) . ?
C118 C121 1.502(13) . ?
C118 C119 1.542(13) . ?
C118 C120 1.549(13) . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C124 1.519(8) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C128 1.394(8) . ?
C123 C124 1.401(8) . ?
C124 C125 1.395(8) . ?
C125 C126 1.389(10) . ?
C125 H125 0.9500 . ?
C126 C127 1.366(9) . ?
C126 C129 1.529(10) . ?
C127 C128 1.391(8) . ?
C127 H127 0.9500 . ?
C128 C133 1.520(8) . ?
C129 C132 1.329(13) . ?
C129 C130 1.440(15) . ?
C129 C131 1.68(2) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C135 1.518(8) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 C139 1.392(8) . ?
C134 C135 1.409(8) . ?
C135 C136 1.387(8) . ?
C136 C137 1.399(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.379(9) . ?
C137 C140 1.523(9) . ?
C138 C139 1.392(8) . ?
C138 H138 0.9500 . ?
C139 C144 1.524(8) . ?
C140 C142 1.525(12) . ?
C140 C143 1.529(12) . ?
C140 C141 1.532(13) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C151 C156 1.388(8) . ?
C151 C152 1.392(8) . ?
C152 C153 1.405(9) . ?
C152 C161 1.528(8) . ?
C153 C154 1.381(10) . ?
C153 H153 0.9500 . ?
C154 C155 1.387(9) . ?
C154 C157 1.560(11) . ?
C155 C156 1.401(9) . ?
C155 H155 0.9500 . ?
C156 C194 1.514(8) . ?
C157 C160 1.467(12) . ?
C157 C159 1.470(16) . ?
C157 C158 1.687(17) . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C163 1.524(8) . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C162 C163 1.384(8) . ?
C162 C167 1.404(8) . ?
C163 C164 1.402(8) . ?
C164 C165 1.371(9) . ?
C164 H164 0.9500 . ?
C165 C166 1.382(10) . ?
C165 C168 1.529(9) . ?
C166 C167 1.410(9) . ?
C166 H166 0.9500 . ?
C167 C172 1.524(9) . ?
C168 C170 1.525(11) . ?
C168 C169 1.540(12) . ?
C168 C171 1.551(10) . ?
C169 H16F 0.9800 . ?
C169 H16G 0.9800 . ?
C169 H16H 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 C174 1.509(9) . ?
C172 H17G 0.9900 . ?
C172 H17H 0.9900 . ?
C173 C178 1.389(9) . ?
C173 C174 1.423(9) . ?
C174 C175 1.370(9) . ?
C175 C176 1.369(11) . ?
C175 H175 0.9500 . ?
C176 C177 1.380(12) . ?
C176 C179 1.509(13) . ?
C177 C178 1.375(10) . ?
C177 H177 0.9500 . ?
C178 C183 1.519(10) . ?
C179 C180 1.326(18) . ?
C179 C181 1.59(3) . ?
C179 C182 1.653(18) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 C185 1.518(9) . ?
C183 H18J 0.9900 . ?
C183 H18K 0.9900 . ?
C184 C185 1.399(8) . ?
C184 C189 1.411(8) . ?
C185 C186 1.389(9) . ?
C186 C187 1.386(11) . ?
C186 H186 0.9500 . ?
C187 C188 1.391(10) . ?
C187 C190 1.528(12) . ?
C188 C189 1.416(9) . ?
C188 H188 0.9500 . ?
C189 C194 1.525(9) . ?
C190 C191 1.480(16) . ?
C190 C193 1.52(2) . ?
C190 C192 1.550(19) . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C193 H19J 0.9800 . ?
C193 H19K 0.9800 . ?
C193 H19L 0.9800 . ?
C194 H19M 0.9900 . ?
C194 H19N 0.9900 . ?
C201 N1 1.125(8) . ?
C201 C202 1.451(13) . ?
C202 H20M 0.9800 . ?
C202 H20N 0.9800 . ?
C202 H20O 0.9800 . ?
C203 N2 1.150(10) . ?
C203 C204 1.545(13) . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 N3 1.179(9) . ?
C205 C206 1.469(11) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C207 N4 1.096(8) . ?
C207 C208 1.496(13) . ?
C208 H20J 0.9800 . ?
C208 H20K 0.9800 . ?
C208 H20L 0.9800 . ?
C209 N5 1.163(8) . ?
C209 C210 1.430(10) . ?
C210 H21P 0.9800 . ?
C210 H21Q 0.9800 . ?
C210 H21R 0.9800 . ?
C211 N6 1.167(12) . ?
C211 C212 1.408(12) . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 N7 1.137(15) . ?
C213 C214 1.531(19) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C215 N8 1.176(12) . ?
C215 C216 1.415(12) . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C217 N9 1.235(17) . ?
C217 C218 1.413(17) . ?
C218 H21M 0.9800 . ?
C218 H21N 0.9800 . ?
C218 H21O 0.9800 . ?
C219 N10 1.16(2) . ?
C219 C220 1.49(2) . ?
C220 H22C 0.9800 . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
N11 C221 1.391(18) . ?
C221 C222 1.05(2) . ?
C222 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
N12 C223 1.52(3) . ?
C224 C223 1.25(3) . ?
C224 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O5 110.59(15) . . ?
O1 Sc1 O17 169.90(15) . . ?
O5 Sc1 O17 78.43(14) . . ?
O1 Sc1 O20 80.83(14) . . ?
O5 Sc1 O20 168.05(15) . . ?
O17 Sc1 O20 89.92(13) . . ?
O1 Sc1 O21 78.88(14) . . ?
O5 Sc1 O21 98.22(14) . . ?
O17 Sc1 O21 95.64(14) . . ?
O20 Sc1 O21 80.15(13) . . ?
O1 Sc1 O18 96.90(14) . . ?
O5 Sc1 O18 87.91(15) . . ?
O17 Sc1 O18 87.76(14) . . ?
O20 Sc1 O18 94.31(14) . . ?
O21 Sc1 O18 173.47(14) . . ?
O1 Sc1 Sc8 46.36(11) . . ?
O5 Sc1 Sc8 137.93(11) . . ?
O17 Sc1 Sc8 123.84(10) . . ?
O20 Sc1 Sc8 48.21(9) . . ?
O21 Sc1 Sc8 49.16(9) . . ?
O18 Sc1 Sc8 124.39(11) . . ?
O1 Sc1 Sc2 148.83(12) . . ?
O5 Sc1 Sc2 41.60(10) . . ?
O17 Sc1 Sc2 41.24(9) . . ?
O20 Sc1 Sc2 128.26(10) . . ?
O21 Sc1 Sc2 113.51(10) . . ?
O18 Sc1 Sc2 72.64(10) . . ?
Sc8 Sc1 Sc2 160.56(5) . . ?
O1 Sc1 Sc3 148.26(11) . . ?
O5 Sc1 Sc3 98.29(10) . . ?
O17 Sc1 Sc3 26.83(9) . . ?
O20 Sc1 Sc3 71.55(9) . . ?
O21 Sc1 Sc3 110.51(10) . . ?
O18 Sc1 Sc3 70.55(10) . . ?
Sc8 Sc1 Sc3 116.51(4) . . ?
Sc2 Sc1 Sc3 56.80(3) . . ?
O7 Sc2 O8 90.18(16) . . ?
O7 Sc2 O12 99.12(15) . . ?
O8 Sc2 O12 90.24(15) . . ?
O7 Sc2 O17 155.00(16) . . ?
O8 Sc2 O17 113.78(15) . . ?
O12 Sc2 O17 74.85(13) . . ?
O7 Sc2 O5 117.55(16) . . ?
O8 Sc2 O5 82.27(15) . . ?
O12 Sc2 O5 142.45(14) . . ?
O17 Sc2 O5 74.79(13) . . ?
O7 Sc2 O6 82.92(15) . . ?
O8 Sc2 O6 163.85(15) . . ?
O12 Sc2 O6 105.22(14) . . ?
O17 Sc2 O6 75.60(12) . . ?
O5 Sc2 O6 87.99(14) . . ?
O7 Sc2 Sc1 156.91(12) . . ?
O8 Sc2 Sc1 87.49(11) . . ?
O12 Sc2 Sc1 103.86(10) . . ?
O17 Sc2 Sc1 39.52(9) . . ?
O5 Sc2 Sc1 39.40(10) . . ?
O6 Sc2 Sc1 93.14(9) . . ?
O7 Sc2 Sc3 134.81(12) . . ?
O8 Sc2 Sc3 102.00(12) . . ?
O12 Sc2 Sc3 38.58(9) . . ?
O17 Sc2 Sc3 36.54(9) . . ?
O5 Sc2 Sc3 107.22(10) . . ?
O6 Sc2 Sc3 93.16(10) . . ?
Sc1 Sc2 Sc3 67.95(3) . . ?
O7 Sc2 Sc4 116.87(12) . . ?
O8 Sc2 Sc4 152.85(12) . . ?
O12 Sc2 Sc4 83.45(10) . . ?
O17 Sc2 Sc4 39.11(9) . . ?
O5 Sc2 Sc4 86.76(11) . . ?
O6 Sc2 Sc4 37.79(9) . . ?
Sc1 Sc2 Sc4 68.64(3) . . ?
Sc3 Sc2 Sc4 57.86(3) . . ?
O11 Sc3 O17 101.12(14) . . ?
O11 Sc3 O12 91.67(15) . . ?
O17 Sc3 O12 78.61(13) . . ?
O11 Sc3 O10 91.06(15) . . ?
O17 Sc3 O10 101.85(13) . . ?
O12 Sc3 O10 177.08(15) . . ?
O11 Sc3 O9 177.39(15) . . ?
O17 Sc3 O9 81.35(14) . . ?
O12 Sc3 O9 87.98(15) . . ?
O10 Sc3 O9 89.24(14) . . ?
O11 Sc3 N1 89.21(16) . . ?
O17 Sc3 N1 164.15(15) . . ?
O12 Sc3 N1 89.20(15) . . ?
O10 Sc3 N1 89.82(15) . . ?
O9 Sc3 N1 88.20(16) . . ?
O11 Sc3 Sc4 141.99(11) . . ?
O17 Sc3 Sc4 41.68(10) . . ?
O12 Sc3 Sc4 87.93(10) . . ?
O10 Sc3 Sc4 90.54(10) . . ?
O9 Sc3 Sc4 40.58(10) . . ?
N1 Sc3 Sc4 128.77(13) . . ?
O11 Sc3 Sc2 94.63(11) . . ?
O17 Sc3 Sc2 39.53(9) . . ?
O12 Sc3 Sc2 39.36(9) . . ?
O10 Sc3 Sc2 141.32(10) . . ?
O9 Sc3 Sc2 86.75(11) . . ?
N1 Sc3 Sc2 128.42(12) . . ?
Sc4 Sc3 Sc2 62.46(3) . . ?
O11 Sc3 Sc5 97.75(10) . . ?
O17 Sc3 Sc5 71.48(9) . . ?
O12 Sc3 Sc5 149.83(10) . . ?
O10 Sc3 Sc5 30.39(9) . . ?
O9 Sc3 Sc5 83.80(10) . . ?
N1 Sc3 Sc5 119.39(12) . . ?
Sc4 Sc3 Sc5 67.16(3) . . ?
Sc2 Sc3 Sc5 110.99(3) . . ?
O11 Sc3 Sc1 76.65(10) . . ?
O17 Sc3 Sc1 27.76(9) . . ?
O12 Sc3 Sc1 92.28(10) . . ?
O10 Sc3 Sc1 89.34(10) . . ?
O9 Sc3 Sc1 105.94(10) . . ?
N1 Sc3 Sc1 165.82(13) . . ?
Sc4 Sc3 Sc1 65.40(3) . . ?
Sc2 Sc3 Sc1 55.25(3) . . ?
Sc5 Sc3 Sc1 62.56(3) . . ?
O19 Sc4 O23 75.93(14) . . ?
O19 Sc4 O6 149.83(15) . . ?
O23 Sc4 O6 96.06(14) . . ?
O19 Sc4 O9 91.23(14) . . ?
O23 Sc4 O9 154.51(16) . . ?
O6 Sc4 O9 105.50(14) . . ?
O19 Sc4 O17 82.21(14) . . ?
O23 Sc4 O17 121.45(14) . . ?
O6 Sc4 O17 77.40(13) . . ?
O9 Sc4 O17 77.32(13) . . ?
O19 Sc4 N2 111.03(17) . . ?
O23 Sc4 N2 84.87(17) . . ?
O6 Sc4 N2 96.86(16) . . ?
O9 Sc4 N2 79.28(17) . . ?
O17 Sc4 N2 153.32(16) . . ?
O19 Sc4 Sc6 37.85(10) . . ?
O23 Sc4 Sc6 40.50(10) . . ?
O6 Sc4 Sc6 122.02(10) . . ?
O9 Sc4 Sc6 128.91(10) . . ?
O17 Sc4 Sc6 94.64(9) . . ?
N2 Sc4 Sc6 110.06(13) . . ?
O19 Sc4 Sc3 79.45(10) . . ?
O23 Sc4 Sc3 150.51(10) . . ?
O6 Sc4 Sc3 97.13(10) . . ?
O9 Sc4 Sc3 40.20(10) . . ?
O17 Sc4 Sc3 37.96(9) . . ?
N2 Sc4 Sc3 119.42(14) . . ?
Sc6 Sc4 Sc3 110.97(4) . . ?
O19 Sc4 Sc2 120.21(11) . . ?
O23 Sc4 Sc2 121.29(12) . . ?
O6 Sc4 Sc2 40.14(10) . . ?
O9 Sc4 Sc2 84.19(11) . . ?
O17 Sc4 Sc2 38.59(9) . . ?
N2 Sc4 Sc2 126.21(13) . . ?
Sc6 Sc4 Sc2 119.92(4) . . ?
Sc3 Sc4 Sc2 59.68(3) . . ?
O19 Sc5 O10 92.31(14) . . ?
O19 Sc5 O16 90.79(15) . . ?
O10 Sc5 O16 113.17(15) . . ?
O19 Sc5 O22 81.98(13) . . ?
O10 Sc5 O22 165.49(15) . . ?
O16 Sc5 O22 80.39(14) . . ?
O19 Sc5 O20 97.01(14) . . ?
O10 Sc5 O20 89.36(14) . . ?
O16 Sc5 O20 155.89(13) . . ?
O22 Sc5 O20 78.18(13) . . ?
O19 Sc5 O24 170.45(14) . . ?
O10 Sc5 O24 97.24(14) . . ?
O16 Sc5 O24 85.67(15) . . ?
O22 Sc5 O24 88.68(13) . . ?
O20 Sc5 O24 82.93(14) . . ?
O19 Sc5 Sc6 38.20(10) . . ?
O10 Sc5 Sc6 129.40(10) . . ?
O16 Sc5 Sc6 84.07(11) . . ?
O22 Sc5 Sc6 43.79(9) . . ?
O20 Sc5 Sc6 88.05(10) . . ?
O24 Sc5 Sc6 132.40(10) . . ?
O19 Sc5 Sc7 92.05(10) . . ?
O10 Sc5 Sc7 155.09(11) . . ?
O16 Sc5 Sc7 42.25(10) . . ?
O22 Sc5 Sc7 39.14(10) . . ?
O20 Sc5 Sc7 114.39(9) . . ?
O24 Sc5 Sc7 79.37(10) . . ?
Sc6 Sc5 Sc7 62.30(3) . . ?
O19 Sc5 Sc8 93.13(11) . . ?
O10 Sc5 Sc8 131.62(11) . . ?
O16 Sc5 Sc8 114.78(10) . . ?
O22 Sc5 Sc8 36.36(10) . . ?
O20 Sc5 Sc8 42.26(9) . . ?
O24 Sc5 Sc8 80.36(10) . . ?
Sc6 Sc5 Sc8 62.64(3) . . ?
Sc7 Sc5 Sc8 72.54(3) . . ?
O19 Sc5 Sc3 70.04(10) . . ?
O10 Sc5 Sc3 30.76(10) . . ?
O16 Sc5 Sc3 131.87(10) . . ?
O22 Sc5 Sc3 135.61(10) . . ?
O20 Sc5 Sc3 72.09(9) . . ?
O24 Sc5 Sc3 118.70(11) . . ?
Sc6 Sc5 Sc3 102.27(4) . . ?
Sc7 Sc5 Sc3 161.86(4) . . ?
Sc8 Sc5 Sc3 110.12(4) . . ?
O19 Sc6 O13 103.72(15) . . ?
O19 Sc6 O23 76.91(14) . . ?
O13 Sc6 O23 115.55(16) . . ?
O19 Sc6 O21 87.69(14) . . ?
O13 Sc6 O21 151.14(14) . . ?
O23 Sc6 O21 92.69(15) . . ?
O19 Sc6 O22 81.12(13) . . ?
O13 Sc6 O22 77.86(14) . . ?
O23 Sc6 O22 156.42(14) . . ?
O21 Sc6 O22 77.88(14) . . ?
O19 Sc6 N3 162.68(16) . . ?
O13 Sc6 N3 92.04(16) . . ?
O23 Sc6 N3 89.93(16) . . ?
O21 Sc6 N3 81.65(16) . . ?
O22 Sc6 N3 109.66(16) . . ?
O19 Sc6 Sc5 38.07(10) . . ?
O13 Sc6 Sc5 91.40(11) . . ?
O23 Sc6 Sc5 114.63(11) . . ?
O21 Sc6 Sc5 81.35(10) . . ?
O22 Sc6 Sc5 43.05(9) . . ?
N3 Sc6 Sc5 150.63(14) . . ?
O19 Sc6 Sc4 38.28(10) . . ?
O13 Sc6 Sc4 125.46(11) . . ?
O23 Sc6 Sc4 41.09(10) . . ?
O21 Sc6 Sc4 79.50(9) . . ?
O22 Sc6 Sc4 115.40(9) . . ?
N3 Sc6 Sc4 125.52(13) . . ?
Sc5 Sc6 Sc4 74.20(3) . . ?
O19 Sc6 Sc7 89.08(11) . . ?
O13 Sc6 Sc7 40.86(10) . . ?
O23 Sc6 Sc7 148.91(12) . . ?
O21 Sc6 Sc7 114.61(10) . . ?
O22 Sc6 Sc7 37.28(10) . . ?
N3 Sc6 Sc7 107.75(12) . . ?
Sc5 Sc6 Sc7 59.14(3) . . ?
Sc4 Sc6 Sc7 126.60(4) . . ?
O19 Sc6 Sc8 93.61(11) . . ?
O13 Sc6 Sc8 108.51(11) . . ?
O23 Sc6 Sc8 135.94(12) . . ?
O21 Sc6 Sc8 43.52(9) . . ?
O22 Sc6 Sc8 37.02(10) . . ?
N3 Sc6 Sc8 88.04(13) . . ?
Sc5 Sc6 Sc8 63.27(3) . . ?
Sc4 Sc6 Sc8 110.47(4) . . ?
Sc7 Sc6 Sc8 71.65(3) . . ?
O14 Sc7 O22 95.82(15) . . ?
O14 Sc7 O15 95.49(15) . . ?
O22 Sc7 O15 97.98(16) . . ?
O14 Sc7 O16 177.57(15) . . ?
O22 Sc7 O16 82.33(14) . . ?
O15 Sc7 O16 86.33(14) . . ?
O14 Sc7 O13 89.62(15) . . ?
O22 Sc7 O13 79.17(14) . . ?
O15 Sc7 O13 174.39(15) . . ?
O16 Sc7 O13 88.49(14) . . ?
O14 Sc7 N4 91.83(17) . . ?
O22 Sc7 N4 166.38(16) . . ?
O15 Sc7 N4 92.46(17) . . ?
O16 Sc7 N4 89.68(16) . . ?
O13 Sc7 N4 89.66(17) . . ?
O14 Sc7 Sc5 137.28(12) . . ?
O22 Sc7 Sc5 42.20(10) . . ?
O15 Sc7 Sc5 85.60(11) . . ?
O16 Sc7 Sc5 41.17(10) . . ?
O13 Sc7 Sc5 89.08(10) . . ?
N4 Sc7 Sc5 130.85(13) . . ?
O14 Sc7 Sc6 97.11(11) . . ?
O22 Sc7 Sc6 40.80(10) . . ?
O15 Sc7 Sc6 137.83(12) . . ?
O16 Sc7 Sc6 80.47(10) . . ?
O13 Sc7 Sc6 38.66(10) . . ?
N4 Sc7 Sc6 127.03(13) . . ?
Sc5 Sc7 Sc6 58.56(3) . . ?
O4 Sc8 O2 116.91(17) . . ?
O4 Sc8 O22 120.79(15) . . ?
O2 Sc8 O22 111.79(16) . . ?
O4 Sc8 O1 84.03(15) . . ?
O2 Sc8 O1 82.58(15) . . ?
O22 Sc8 O1 134.70(13) . . ?
O4 Sc8 O3 80.65(14) . . ?
O2 Sc8 O3 80.26(15) . . ?
O22 Sc8 O3 76.37(13) . . ?
O1 Sc8 O3 148.64(14) . . ?
O4 Sc8 O20 85.30(14) . . ?
O2 Sc8 O20 143.79(15) . . ?
O22 Sc8 O20 73.88(12) . . ?
O1 Sc8 O20 71.13(12) . . ?
O3 Sc8 O20 133.94(14) . . ?
O4 Sc8 O21 148.37(14) . . ?
O2 Sc8 O21 76.89(15) . . ?
O22 Sc8 O21 72.86(13) . . ?
O1 Sc8 O21 69.07(13) . . ?
O3 Sc8 O21 130.89(13) . . ?
O20 Sc8 O21 70.76(12) . . ?
O4 Sc8 Sc1 105.80(11) . . ?
O2 Sc8 Sc1 101.87(12) . . ?
O22 Sc8 Sc1 94.71(9) . . ?
O1 Sc8 Sc1 40.08(9) . . ?
O3 Sc8 Sc1 170.93(11) . . ?
O20 Sc8 Sc1 42.38(9) . . ?
O21 Sc8 Sc1 42.62(8) . . ?
O4 Sc8 Sc6 155.90(12) . . ?
O2 Sc8 Sc6 86.36(13) . . ?
O22 Sc8 Sc6 37.53(9) . . ?
O1 Sc8 Sc6 106.50(10) . . ?
O3 Sc8 Sc6 98.41(10) . . ?
O20 Sc8 Sc6 78.08(9) . . ?
O21 Sc8 Sc6 37.78(9) . . ?
Sc1 Sc8 Sc6 73.06(3) . . ?
O4 Sc8 Sc5 102.44(12) . . ?
O2 Sc8 Sc5 140.45(13) . . ?
O22 Sc8 Sc5 36.28(9) . . ?
O1 Sc8 Sc5 106.48(9) . . ?
O3 Sc8 Sc5 103.47(10) . . ?
O20 Sc8 Sc5 38.00(9) . . ?
O21 Sc8 Sc5 71.23(9) . . ?
Sc1 Sc8 Sc5 69.20(3) . . ?
Sc6 Sc8 Sc5 54.09(3) . . ?
C1 O1 Sc1 140.1(3) . . ?
C1 O1 Sc8 126.1(3) . . ?
Sc1 O1 Sc8 93.55(15) . . ?
C12 O2 Sc8 167.7(4) . . ?
C23 O3 Sc8 123.8(3) . . ?
C34 O4 Sc8 160.2(4) . . ?
C51 O5 Sc1 131.1(3) . . ?
C51 O5 Sc2 129.9(3) . . ?
Sc1 O5 Sc2 99.00(15) . . ?
C62 O6 Sc4 138.9(3) . . ?
C62 O6 Sc2 116.3(3) . . ?
Sc4 O6 Sc2 102.07(14) . . ?
C73 O7 Sc2 144.3(4) . . ?
C84 O8 Sc2 120.8(3) . . ?
C101 O9 Sc3 118.9(3) . . ?
C101 O9 Sc4 141.9(3) . . ?
Sc3 O9 Sc4 99.21(15) . . ?
C112 O10 Sc5 123.3(3) . . ?
C112 O10 Sc3 116.9(3) . . ?
Sc5 O10 Sc3 118.84(17) . . ?
C123 O11 Sc3 122.0(3) . . ?
C134 O12 Sc3 117.7(3) . . ?
C134 O12 Sc2 140.2(3) . . ?
Sc3 O12 Sc2 102.06(14) . . ?
C151 O13 Sc6 144.0(3) . . ?
C151 O13 Sc7 113.7(3) . . ?
Sc6 O13 Sc7 100.48(15) . . ?
C162 O14 Sc7 119.3(3) . . ?
C173 O15 Sc7 115.3(3) . . ?
C184 O16 Sc5 145.4(3) . . ?
C184 O16 Sc7 118.0(3) . . ?
Sc5 O16 Sc7 96.58(15) . . ?
Sc3 O17 Sc1 125.41(16) . . ?
Sc3 O17 Sc2 103.93(14) . . ?
Sc1 O17 Sc2 99.24(15) . . ?
Sc3 O17 Sc4 100.35(15) . . ?
Sc1 O17 Sc4 121.93(15) . . ?
Sc2 O17 Sc4 102.30(13) . . ?
Sc5 O19 Sc6 103.73(15) . . ?
Sc5 O19 Sc4 142.81(19) . . ?
Sc6 O19 Sc4 103.87(16) . . ?
Sc1 O20 Sc5 122.73(16) . . ?
Sc1 O20 Sc8 89.42(12) . . ?
Sc5 O20 Sc8 99.74(13) . . ?
Sc6 O21 Sc1 134.12(17) . . ?
Sc6 O21 Sc8 98.71(14) . . ?
Sc1 O21 Sc8 88.22(12) . . ?
Sc7 O22 Sc5 98.65(15) . . ?
Sc7 O22 Sc8 140.67(17) . . ?
Sc5 O22 Sc8 107.37(15) . . ?
Sc7 O22 Sc6 101.92(15) . . ?
Sc5 O22 Sc6 93.17(13) . . ?
Sc8 O22 Sc6 105.45(15) . . ?
Sc6 O23 Sc4 98.41(15) . . ?
O1 C1 C6 120.6(5) . . ?
O1 C1 C2 119.8(5) . . ?
C6 C1 C2 119.6(5) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 C44 121.1(5) . . ?
C1 C2 C44 121.5(5) . . ?
C2 C3 C4 124.9(6) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C5 115.7(6) . . ?
C3 C4 C7 121.8(6) . . ?
C5 C4 C7 122.5(6) . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 119.3(5) . . ?
C1 C6 C11 121.8(5) . . ?
C5 C6 C11 118.8(5) . . ?
C4 C7 C10 109.6(5) . . ?
C4 C7 C8 109.3(6) . . ?
C10 C7 C8 111.0(6) . . ?
C4 C7 C9 111.8(6) . . ?
C10 C7 C9 107.1(6) . . ?
C8 C7 C9 108.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 112.6(4) . . ?
C13 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C13 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C13 120.2(5) . . ?
O2 C12 C17 119.3(6) . . ?
C13 C12 C17 120.5(5) . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 C11 120.4(6) . . ?
C12 C13 C11 120.9(5) . . ?
C13 C14 C15 122.3(6) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 117.2(6) . . ?
C14 C15 C18 119.5(6) . . ?
C16 C15 C18 123.3(6) . . ?
C17 C16 C15 122.1(6) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 119.1(6) . . ?
C16 C17 C22 120.8(5) . . ?
C12 C17 C22 120.0(5) . . ?
C19 C18 C20 109.3(7) . . ?
C19 C18 C15 110.2(6) . . ?
C20 C18 C15 109.0(6) . . ?
C19 C18 C21 109.3(6) . . ?
C20 C18 C21 108.0(6) . . ?
C15 C18 C21 111.0(6) . . ?
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 111.2(5) . . ?
C24 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C24 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 121.6(5) . . ?
C24 C23 O3 120.0(5) . . ?
C28 C23 O3 118.4(5) . . ?
C23 C24 C25 117.5(6) . . ?
C23 C24 C22 123.7(5) . . ?
C25 C24 C22 118.8(5) . . ?
C26 C25 C24 122.9(6) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.1(5) . . ?
C25 C26 C29 122.7(6) . . ?
C27 C26 C29 120.2(6) . . ?
C28 C27 C26 122.2(6) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 118.7(6) . . ?
C27 C28 C33 119.1(5) . . ?
C23 C28 C33 122.0(5) . . ?
C32 C29 C30 105.7(8) . . ?
C32 C29 C26 109.4(6) . . ?
C30 C29 C26 111.4(6) . . ?
C32 C29 C31 111.9(8) . . ?
C30 C29 C31 110.4(8) . . ?
C26 C29 C31 108.1(7) . . ?
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 109.3(5) . . ?
C35 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C35 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O4 C34 C39 121.1(5) . . ?
O4 C34 C35 119.6(5) . . ?
C39 C34 C35 119.3(5) . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 C33 119.6(5) . . ?
C34 C35 C33 120.4(5) . . ?
C37 C36 C35 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.6(5) . . ?
C36 C37 C40 122.4(5) . . ?
C38 C37 C40 119.8(5) . . ?
C39 C38 C37 122.3(5) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 119.0(5) . . ?
C38 C39 C44 120.5(5) . . ?
C34 C39 C44 120.4(5) . . ?
C43 C40 C37 110.7(5) . . ?
C43 C40 C42 107.4(6) . . ?
C37 C40 C42 112.2(5) . . ?
C43 C40 C41 110.2(6) . . ?
C37 C40 C41 108.8(5) . . ?
C42 C40 C41 107.6(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 112.7(4) . . ?
C2 C44 H44A 109.0 . . ?
C39 C44 H44A 109.0 . . ?
C2 C44 H44B 109.0 . . ?
C39 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O5 C51 C52 120.8(6) . . ?
O5 C51 C56 117.8(6) . . ?
C52 C51 C56 121.3(6) . . ?
C51 C52 C53 117.4(7) . . ?
C51 C52 C94 121.8(6) . . ?
C53 C52 C94 120.8(7) . . ?
C54 C53 C52 123.3(7) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 C55 117.0(7) . . ?
C53 C54 C57 121.5(8) . . ?
C55 C54 C57 121.5(8) . . ?
C54 C55 C56 122.4(7) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C51 118.6(7) . . ?
C55 C56 C61 120.0(6) . . ?
C51 C56 C61 121.2(5) . . ?
C58B C57 C60B 103.5(15) . . ?
C58 C57 C60 109.3(11) . . ?
C58B C57 C59B 110.4(14) . . ?
C60B C57 C59B 112.8(16) . . ?
C58 C57 C59 109.1(11) . . ?
C60 C57 C59 108.1(10) . . ?
C58B C57 C54 109.7(11) . . ?
C58 C57 C54 110.8(9) . . ?
C60B C57 C54 111.3(13) . . ?
C60 C57 C54 107.9(9) . . ?
C59B C57 C54 109.0(11) . . ?
C59 C57 C54 111.4(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C56 C61 C63 110.8(5) . . ?
C56 C61 H61A 109.5 . . ?
C63 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C63 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
O6 C62 C63 120.1(5) . . ?
O6 C62 C67 121.1(5) . . ?
C63 C62 C67 118.7(5) . . ?
C64 C63 C62 119.5(5) . . ?
C64 C63 C61 116.4(5) . . ?
C62 C63 C61 123.6(5) . . ?
C63 C64 C65 123.4(6) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C66 C65 C64 116.1(5) . . ?
C66 C65 C68 124.4(6) . . ?
C64 C65 C68 119.5(6) . . ?
C65 C66 C67 122.8(6) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C62 119.4(5) . . ?
C66 C67 C72 117.4(5) . . ?
C62 C67 C72 123.1(5) . . ?
C70B C68 C65 122.4(12) . . ?
C71A C68 C65 116.3(8) . . ?
C71A C68 C69A 109.1(9) . . ?
C65 C68 C69A 110.4(8) . . ?
C71A C68 C70A 110.5(8) . . ?
C65 C68 C70A 107.3(7) . . ?
C69A C68 C70A 102.3(8) . . ?
C70B C68 C69B 112.5(18) . . ?
C65 C68 C69B 103.5(15) . . ?
C70B C68 C71B 107.8(13) . . ?
C65 C68 C71B 106.5(9) . . ?
C69B C68 C71B 102.1(15) . . ?
C68 C69A H69A 109.5 . . ?
C68 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C68 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C68 C70A H70A 109.5 . . ?
C68 C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C68 C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68 C71A H71A 109.5 . . ?
C68 C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C68 C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C68 C69B H69D 109.5 . . ?
C68 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C68 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C68 C70B H70D 109.5 . . ?
C68 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C68 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68 C71B H71D 109.5 . . ?
C68 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C68 C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C67 C72 C74 118.1(5) . . ?
C67 C72 H72A 107.8 . . ?
C74 C72 H72A 107.8 . . ?
C67 C72 H72B 107.8 . . ?
C74 C72 H72B 107.8 . . ?
H72A C72 H72B 107.1 . . ?
O7 C73 C74 119.7(5) . . ?
O7 C73 C78 119.0(6) . . ?
C74 C73 C78 121.3(5) . . ?
C75 C74 C73 117.7(6) . . ?
C75 C74 C72 121.8(6) . . ?
C73 C74 C72 120.2(5) . . ?
C74 C75 C76 122.9(7) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C77 C76 C75 117.1(6) . . ?
C77 C76 C79 121.9(7) . . ?
C75 C76 C79 120.9(8) . . ?
C76 C77 C78 122.3(6) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C77 C78 C73 118.6(6) . . ?
C77 C78 C83 121.9(6) . . ?
C73 C78 C83 119.0(5) . . ?
C82 C79 C76 110.3(8) . . ?
C82 C79 C81 114.0(9) . . ?
C76 C79 C81 114.7(8) . . ?
C82 C79 C80 108.0(10) . . ?
C76 C79 C80 108.2(8) . . ?
C81 C79 C80 100.8(9) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 C85 118.3(5) . . ?
C78 C83 H83A 107.7 . . ?
C85 C83 H83A 107.7 . . ?
C78 C83 H83B 107.7 . . ?
C85 C83 H83B 107.7 . . ?
H83A C83 H83B 107.1 . . ?
O8 C84 C89 120.5(7) . . ?
O8 C84 C85 121.2(6) . . ?
C89 C84 C85 118.3(7) . . ?
C86 C85 C84 118.0(7) . . ?
C86 C85 C83 120.5(7) . . ?
C84 C85 C83 121.5(6) . . ?
C85 C86 C87 124.1(8) . . ?
C85 C86 H86 117.9 . . ?
C87 C86 H86 117.9 . . ?
C88 C87 C86 117.0(8) . . ?
C88 C87 C90 120.6(9) . . ?
C86 C87 C90 122.3(10) . . ?
C87 C88 C89 122.2(8) . . ?
C87 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C84 120.3(8) . . ?
C88 C89 C94 117.8(7) . . ?
C84 C89 C94 121.8(7) . . ?
C93 C90 C91 112.9(13) . . ?
C93 C90 C87 110.8(11) . . ?
C91 C90 C87 111.2(11) . . ?
C93 C90 C92 107.7(14) . . ?
C91 C90 C92 102.9(15) . . ?
C87 C90 C92 111.0(11) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C52 C94 C89 111.1(6) . . ?
C52 C94 H94A 109.4 . . ?
C89 C94 H94A 109.4 . . ?
C52 C94 H94B 109.4 . . ?
C89 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
O9 C101 C106 120.4(5) . . ?
O9 C101 C102 118.7(5) . . ?
C106 C101 C102 120.8(5) . . ?
C101 C102 C103 117.6(6) . . ?
C101 C102 C144 122.1(5) . . ?
C103 C102 C144 120.2(5) . . ?
C104 C103 C102 123.1(5) . . ?
C104 C103 H103 118.4 . . ?
C102 C103 H103 118.4 . . ?
C103 C104 C105 116.8(6) . . ?
C103 C104 C107 121.3(5) . . ?
C105 C104 C107 122.0(6) . . ?
C104 C105 C106 123.1(6) . . ?
C104 C105 H105 118.4 . . ?
C106 C105 H105 118.4 . . ?
C105 C106 C101 118.5(5) . . ?
C105 C106 C111 119.5(6) . . ?
C101 C106 C111 121.9(5) . . ?
C10F C107 C10D 120.6(10) . . ?
C10A C107 C10B 114.3(8) . . ?
C10F C107 C104 117.7(9) . . ?
C10A C107 C104 113.6(8) . . ?
C10D C107 C104 113.9(8) . . ?
C10B C107 C104 113.9(6) . . ?
C10A C107 C10C 105.8(8) . . ?
C10B C107 C10C 102.6(8) . . ?
C104 C107 C10C 105.1(8) . . ?
C10F C107 C10E 105.0(11) . . ?
C10D C107 C10E 94.5(9) . . ?
C104 C107 C10E 98.1(10) . . ?
C107 C10A H10D 109.5 . . ?
C107 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C107 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C107 C10C H10G 109.5 . . ?
C107 C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C107 C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C107 C10B H10J 109.5 . . ?
C107 C10B H10K 109.5 . . ?
H10J C10B H10K 109.5 . . ?
C107 C10B H10L 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C107 C10D H10M 109.5 . . ?
C107 C10D H10N 109.5 . . ?
H10M C10D H10N 109.5 . . ?
C107 C10D H10O 109.5 . . ?
H10M C10D H10O 109.5 . . ?
H10N C10D H10O 109.5 . . ?
C107 C10E H10P 109.5 . . ?
C107 C10E H10Q 109.5 . . ?
H10P C10E H10Q 109.5 . . ?
C107 C10E H10R 109.5 . . ?
H10P C10E H10R 109.5 . . ?
H10Q C10E H10R 109.5 . . ?
C107 C10F H10S 109.5 . . ?
C107 C10F H10T 109.5 . . ?
H10S C10F H10T 109.5 . . ?
C107 C10F H10U 109.5 . . ?
H10S C10F H10U 109.5 . . ?
H10T C10F H10U 109.5 . . ?
C113 C111 C106 111.9(5) . . ?
C113 C111 H11C 109.2 . . ?
C106 C111 H11C 109.2 . . ?
C113 C111 H11D 109.2 . . ?
C106 C111 H11D 109.2 . . ?
H11C C111 H11D 107.9 . . ?
O10 C112 C113 119.2(5) . . ?
O10 C112 C117 118.3(5) . . ?
C113 C112 C117 122.3(5) . . ?
C114 C113 C112 117.1(6) . . ?
C114 C113 C111 121.0(6) . . ?
C112 C113 C111 121.8(5) . . ?
C113 C114 C115 122.7(7) . . ?
C113 C114 H114 118.7 . . ?
C115 C114 H114 118.7 . . ?
C116 C115 C114 117.6(6) . . ?
C116 C115 C118 120.5(7) . . ?
C114 C115 C118 121.8(7) . . ?
C115 C116 C117 123.2(6) . . ?
C115 C116 H116 118.4 . . ?
C117 C116 H116 118.4 . . ?
C116 C117 C112 116.9(6) . . ?
C116 C117 C122 120.2(5) . . ?
C112 C117 C122 122.8(5) . . ?
C121 C118 C119 114.0(8) . . ?
C121 C118 C120 110.6(8) . . ?
C119 C118 C120 105.5(9) . . ?
C121 C118 C115 105.8(8) . . ?
C119 C118 C115 112.2(7) . . ?
C120 C118 C115 108.8(6) . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C118 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 C124 112.5(5) . . ?
C117 C122 H12G 109.1 . . ?
C124 C122 H12G 109.1 . . ?
C117 C122 H12H 109.1 . . ?
C124 C122 H12H 109.1 . . ?
H12G C122 H12H 107.8 . . ?
O11 C123 C128 120.2(5) . . ?
O11 C123 C124 118.5(5) . . ?
C128 C123 C124 121.2(5) . . ?
C125 C124 C123 117.4(6) . . ?
C125 C124 C122 121.3(5) . . ?
C123 C124 C122 121.3(5) . . ?
C126 C125 C124 122.6(6) . . ?
C126 C125 H125 118.7 . . ?
C124 C125 H125 118.7 . . ?
C127 C126 C125 117.8(6) . . ?
C127 C126 C129 121.8(7) . . ?
C125 C126 C129 120.4(7) . . ?
C126 C127 C128 122.7(6) . . ?
C126 C127 H127 118.7 . . ?
C128 C127 H127 118.7 . . ?
C127 C128 C123 118.2(6) . . ?
C127 C128 C133 120.5(5) . . ?
C123 C128 C133 121.2(5) . . ?
C132 C129 C130 129.2(10) . . ?
C132 C129 C126 117.7(8) . . ?
C130 C129 C126 111.1(9) . . ?
C132 C129 C131 93.8(12) . . ?
C130 C129 C131 86.8(11) . . ?
C126 C129 C131 104.7(9) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C135 C133 C128 112.8(5) . . ?
C135 C133 H13J 109.0 . . ?
C128 C133 H13J 109.0 . . ?
C135 C133 H13K 109.0 . . ?
C128 C133 H13K 109.0 . . ?
H13J C133 H13K 107.8 . . ?
O12 C134 C139 118.7(5) . . ?
O12 C134 C135 119.9(5) . . ?
C139 C134 C135 121.2(5) . . ?
C136 C135 C134 117.3(6) . . ?
C136 C135 C133 120.3(5) . . ?
C134 C135 C133 122.3(5) . . ?
C135 C136 C137 123.1(6) . . ?
C135 C136 H136 118.5 . . ?
C137 C136 H136 118.5 . . ?
C138 C137 C136 117.3(5) . . ?
C138 C137 C140 122.6(6) . . ?
C136 C137 C140 120.0(6) . . ?
C137 C138 C139 122.3(6) . . ?
C137 C138 H138 118.9 . . ?
C139 C138 H138 118.9 . . ?
C138 C139 C134 118.7(6) . . ?
C138 C139 C144 119.3(6) . . ?
C134 C139 C144 121.9(5) . . ?
C137 C140 C142 108.1(7) . . ?
C137 C140 C143 112.1(6) . . ?
C142 C140 C143 106.8(7) . . ?
C137 C140 C141 110.4(7) . . ?
C142 C140 C141 110.4(8) . . ?
C143 C140 C141 108.9(8) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C102 C144 C139 113.0(5) . . ?
C102 C144 H14J 109.0 . . ?
C139 C144 H14J 109.0 . . ?
C102 C144 H14K 109.0 . . ?
C139 C144 H14K 109.0 . . ?
H14J C144 H14K 107.8 . . ?
O13 C151 C156 118.8(5) . . ?
O13 C151 C152 119.6(5) . . ?
C156 C151 C152 121.4(6) . . ?
C151 C152 C153 117.6(6) . . ?
C151 C152 C161 123.3(5) . . ?
C153 C152 C161 118.8(5) . . ?
C154 C153 C152 123.0(6) . . ?
C154 C153 H153 118.5 . . ?
C152 C153 H153 118.5 . . ?
C153 C154 C155 117.1(6) . . ?
C153 C154 C157 123.1(7) . . ?
C155 C154 C157 119.8(7) . . ?
C154 C155 C156 122.4(6) . . ?
C154 C155 H155 118.8 . . ?
C156 C155 H155 118.8 . . ?
C151 C156 C155 118.2(6) . . ?
C151 C156 C194 122.4(6) . . ?
C155 C156 C194 119.3(6) . . ?
C160 C157 C159 116.9(10) . . ?
C160 C157 C154 113.7(7) . . ?
C159 C157 C154 110.0(10) . . ?
C160 C157 C158 103.6(10) . . ?
C159 C157 C158 102.6(9) . . ?
C154 C157 C158 109.1(9) . . ?
C157 C158 H15A 109.5 . . ?
C157 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
C157 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C163 C161 C152 113.4(5) . . ?
C163 C161 H16D 108.9 . . ?
C152 C161 H16D 108.9 . . ?
C163 C161 H16E 108.9 . . ?
C152 C161 H16E 108.9 . . ?
H16D C161 H16E 107.7 . . ?
O14 C162 C163 119.0(5) . . ?
O14 C162 C167 118.9(5) . . ?
C163 C162 C167 121.9(5) . . ?
C162 C163 C164 118.2(6) . . ?
C162 C163 C161 120.8(5) . . ?
C164 C163 C161 120.9(6) . . ?
C165 C164 C163 122.2(6) . . ?
C165 C164 H164 118.9 . . ?
C163 C164 H164 118.9 . . ?
C164 C165 C166 118.1(6) . . ?
C164 C165 C168 119.6(7) . . ?
C166 C165 C168 122.3(6) . . ?
C165 C166 C167 122.8(6) . . ?
C165 C166 H166 118.6 . . ?
C167 C166 H166 118.6 . . ?
C162 C167 C166 116.5(6) . . ?
C162 C167 C172 122.5(5) . . ?
C166 C167 C172 120.9(6) . . ?
C170 C168 C165 112.8(7) . . ?
C170 C168 C169 108.2(6) . . ?
C165 C168 C169 108.7(7) . . ?
C170 C168 C171 108.7(7) . . ?
C165 C168 C171 109.6(6) . . ?
C169 C168 C171 108.8(7) . . ?
C168 C169 H16F 109.5 . . ?
C168 C169 H16G 109.5 . . ?
H16F C169 H16G 109.5 . . ?
C168 C169 H16H 109.5 . . ?
H16F C169 H16H 109.5 . . ?
H16G C169 H16H 109.5 . . ?
C168 C170 H17A 109.5 . . ?
C168 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C168 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C168 C171 H17D 109.5 . . ?
C168 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C168 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C174 C172 C167 112.3(5) . . ?
C174 C172 H17G 109.2 . . ?
C167 C172 H17G 109.2 . . ?
C174 C172 H17H 109.2 . . ?
C167 C172 H17H 109.2 . . ?
H17G C172 H17H 107.9 . . ?
O15 C173 C178 121.9(6) . . ?
O15 C173 C174 118.2(6) . . ?
C178 C173 C174 119.9(6) . . ?
C175 C174 C173 116.6(6) . . ?
C175 C174 C172 121.6(6) . . ?
C173 C174 C172 121.7(6) . . ?
C176 C175 C174 125.4(8) . . ?
C176 C175 H175 117.3 . . ?
C174 C175 H175 117.3 . . ?
C175 C176 C177 115.8(7) . . ?
C175 C176 C179 124.3(9) . . ?
C177 C176 C179 119.9(9) . . ?
C178 C177 C176 123.2(8) . . ?
C178 C177 H177 118.4 . . ?
C176 C177 H177 118.4 . . ?
C177 C178 C173 119.1(7) . . ?
C177 C178 C183 118.8(7) . . ?
C173 C178 C183 122.1(6) . . ?
C180 C179 C176 119.3(12) . . ?
C180 C179 C181 110.3(15) . . ?
C176 C179 C181 108.4(13) . . ?
C180 C179 C182 106.7(14) . . ?
C176 C179 C182 107.5(10) . . ?
C181 C179 C182 103.4(14) . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C179 C181 H18D 109.5 . . ?
C179 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C179 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C179 C182 H18G 109.5 . . ?
C179 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C179 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C185 C183 C178 112.6(6) . . ?
C185 C183 H18J 109.1 . . ?
C178 C183 H18J 109.1 . . ?
C185 C183 H18K 109.1 . . ?
C178 C183 H18K 109.1 . . ?
H18J C183 H18K 107.8 . . ?
O16 C184 C185 121.0(6) . . ?
O16 C184 C189 119.3(5) . . ?
C185 C184 C189 119.6(6) . . ?
C186 C185 C184 119.8(7) . . ?
C186 C185 C183 119.4(6) . . ?
C184 C185 C183 120.7(6) . . ?
C187 C186 C185 122.7(7) . . ?
C187 C186 H186 118.7 . . ?
C185 C186 H186 118.7 . . ?
C186 C187 C188 116.8(7) . . ?
C186 C187 C190 121.5(8) . . ?
C188 C187 C190 121.6(8) . . ?
C187 C188 C189 123.0(7) . . ?
C187 C188 H188 118.5 . . ?
C189 C188 H188 118.5 . . ?
C184 C189 C188 117.8(6) . . ?
C184 C189 C194 123.3(6) . . ?
C188 C189 C194 118.8(6) . . ?
C191 C190 C193 106.6(12) . . ?
C191 C190 C187 114.0(9) . . ?
C193 C190 C187 109.0(11) . . ?
C191 C190 C192 111.5(13) . . ?
C193 C190 C192 109.0(14) . . ?
C187 C190 C192 106.7(10) . . ?
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 . . ?
C190 C192 H19G 109.5 . . ?
C190 C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?
C190 C192 H19I 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
C190 C193 H19J 109.5 . . ?
C190 C193 H19K 109.5 . . ?
H19J C193 H19K 109.5 . . ?
C190 C193 H19L 109.5 . . ?
H19J C193 H19L 109.5 . . ?
H19K C193 H19L 109.5 . . ?
C156 C194 C189 111.2(5) . . ?
C156 C194 H19M 109.4 . . ?
C189 C194 H19M 109.4 . . ?
C156 C194 H19N 109.4 . . ?
C189 C194 H19N 109.4 . . ?
H19M C194 H19N 108.0 . . ?
N1 C201 C202 179.2(9) . . ?
C201 C202 H20M 109.5 . . ?
C201 C202 H20N 109.5 . . ?
H20M C202 H20N 109.5 . . ?
C201 C202 H20O 109.5 . . ?
H20M C202 H20O 109.5 . . ?
H20N C202 H20O 109.5 . . ?
N2 C203 C204 174.5(10) . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
N3 C205 C206 178.0(8) . . ?
C205 C206 H20G 109.5 . . ?
C205 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C205 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
N4 C207 C208 177.6(9) . . ?
C207 C208 H20J 109.5 . . ?
C207 C208 H20K 109.5 . . ?
H20J C208 H20K 109.5 . . ?
C207 C208 H20L 109.5 . . ?
H20J C208 H20L 109.5 . . ?
H20K C208 H20L 109.5 . . ?
N5 C209 C210 179.3(9) . . ?
C209 C210 H21P 109.5 . . ?
C209 C210 H21Q 109.5 . . ?
H21P C210 H21Q 109.5 . . ?
C209 C210 H21R 109.5 . . ?
H21P C210 H21R 109.5 . . ?
H21Q C210 H21R 109.5 . . ?
N6 C211 C212 177.4(12) . . ?
C211 C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N7 C213 C214 164.1(16) . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N8 C215 C216 177.6(11) . . ?
C215 C216 H21J 109.5 . . ?
C215 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C215 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
N9 C217 C218 157.3(17) . . ?
C217 C218 H21M 109.5 . . ?
C217 C218 H21N 109.5 . . ?
H21M C218 H21N 109.5 . . ?
C217 C218 H21O 109.5 . . ?
H21M C218 H21O 109.5 . . ?
H21N C218 H21O 109.5 . . ?
N10 C219 C220 168(2) . . ?
C219 C220 H22C 109.5 . . ?
C219 C220 H22D 109.5 . . ?
H22C C220 H22D 109.5 . . ?
C219 C220 H22E 109.5 . . ?
H22C C220 H22E 109.5 . . ?
H22D C220 H22E 109.5 . . ?
C201 N1 Sc3 175.4(5) . . ?
C203 N2 Sc4 153.1(6) . . ?
C205 N3 Sc6 166.2(5) . . ?
C207 N4 Sc7 177.2(6) . . ?
C222 C221 N11 161(2) . . ?
C221 C222 H22F 109.5 . . ?
C221 C222 H22G 109.5 . . ?
H22F C222 H22G 109.5 . . ?
C221 C222 H22H 109.5 . . ?
H22F C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
C223 C224 H22J 109.5 . . ?
H22I C224 H22J 109.5 . . ?
C223 C224 H22K 109.5 . . ?
H22I C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
C224 C223 N12 171(3) . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.097



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4p
_database_code_depnum_ccdc_archive 'CCDC 2050789'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_vrf_THETM01_4p                  
;
RESPONSE: Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattring beyond about 1.1 Angstroms. The data beyond this
were not used for refinement. 
;

_vrf_PLAT201_4p                  
;
RESPONSE: To minimise the number of parameters used for the 
refinement, tBu groups were modelled using a single isotropic
displacement parameter.     
;


_vrf_PLAT090_4p                  
;
RESPONSE: Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattring beyond about 1.1 Angstroms. The data beyond this
were not used for refinement. This give a limited number of data. 
;

_vrf_PLAT936_4p                  
;
RESPONSE:  This is a huge structure. It contains acetonitrile groups. 
In order to help the refinement converge a very small DAMP command is
included. This has the effect of reducing instability in the refinement
caused by the fitting of methyl groups to MeCN. 
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
  
 C140 H162 N4 Na O13 Sc4, 3(C2 H3 N) [+ 7MeCN]
;

_chemical_formula_sum            'C146 H177 N7 Na O13 Sc4'
_chemical_formula_weight         2440.77

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3399(12)
_cell_length_b                   40.5252(16)
_cell_length_c                   22.5953(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.804(6)
_cell_angle_gamma                90
_cell_volume                     14938.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.867
_cell_measurement_theta_max      54.524

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             5204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54359
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            60415
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         42.092
_diffrn_reflns_theta_full        42.092
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10246
_reflns_number_gt                6102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattering beyond about 1.1 Angstroms. The data beyond this
were not used for refinement. 

As for at least one other structure here, we are right on the limit of
the samples that can be profitably studied; poor scattering is a function 
of the sample. We present a definitive demonstration of the atomic 
connectivity.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10246
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     1535
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1124
_refine_ls_wR_factor_ref         0.3559
_refine_ls_wR_factor_gt          0.3189
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6241(8) 0.5467(3) 0.2090(6) 0.083(4) Uani 1 1 d . . . . .
C2 C 0.6778(8) 0.5260(3) 0.2535(5) 0.084(4) Uani 1 1 d . . . . .
C3 C 0.6917(8) 0.4938(3) 0.2360(5) 0.090(4) Uani 1 1 d . . . . .
H3 H 0.729100 0.479930 0.266225 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6519(9) 0.4816(3) 0.1750(6) 0.090(4) Uani 1 1 d . . . . .
C5 C 0.5973(9) 0.5020(3) 0.1332(6) 0.090(4) Uani 1 1 d . . . . .
H5 H 0.570223 0.494069 0.091710 0.108 Uiso 1 1 calc R U . . .
C6 C 0.5792(9) 0.5340(3) 0.1482(5) 0.086(4) Uani 1 1 d . . . . .
C7 C 0.6681(9) 0.4456(3) 0.1588(6) 0.091(4) Uani 1 1 d . . . . .
C8 C 0.6569(10) 0.4211(3) 0.2082(6) 0.129(5) Uani 1 1 d . . . . .
H8A H 0.693361 0.427394 0.250287 0.194 Uiso 1 1 calc R U . . .
H8B H 0.599887 0.421745 0.207045 0.194 Uiso 1 1 calc R U . . .
H8C H 0.670364 0.398694 0.198581 0.194 Uiso 1 1 calc R U . . .
C9 C 0.7600(9) 0.4442(3) 0.1633(6) 0.108(4) Uani 1 1 d . . . . .
H9A H 0.794863 0.451099 0.205432 0.162 Uiso 1 1 calc R U . . .
H9B H 0.774073 0.421531 0.155543 0.162 Uiso 1 1 calc R U . . .
H9C H 0.768632 0.458949 0.131833 0.162 Uiso 1 1 calc R U . . .
C10 C 0.6113(9) 0.4351(3) 0.0949(5) 0.099(4) Uani 1 1 d . . . . .
H10A H 0.623635 0.412366 0.086641 0.149 Uiso 1 1 calc R U . . .
H10B H 0.554428 0.436556 0.093891 0.149 Uiso 1 1 calc R U . . .
H10C H 0.618850 0.449732 0.062741 0.149 Uiso 1 1 calc R U . . .
C11 C 0.5097(8) 0.5529(3) 0.1018(5) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.510545 0.549440 0.058696 0.103 Uiso 1 1 calc R U . . .
H11B H 0.516838 0.576828 0.111309 0.103 Uiso 1 1 calc R U . . .
C12 C 0.3965(9) 0.5547(3) 0.1483(6) 0.079(3) Uani 1 1 d . . . . .
C13 C 0.4272(9) 0.5416(3) 0.1054(5) 0.083(3) Uani 1 1 d . . . . .
C14 C 0.3860(9) 0.5138(3) 0.0683(5) 0.092(4) Uani 1 1 d . . . . .
H14 H 0.409094 0.504119 0.039777 0.111 Uiso 1 1 calc R U . . .
C15 C 0.3146(10) 0.5005(3) 0.0722(6) 0.094(4) Uani 1 1 d . . . . .
C16 C 0.2860(8) 0.5134(3) 0.1163(6) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.238824 0.503795 0.121574 0.109 Uiso 1 1 calc R U . . .
C17 C 0.3249(9) 0.5416(3) 0.1560(5) 0.086(4) Uani 1 1 d . . . . .
C18 C 0.2743(12) 0.4712(4) 0.0342(8) 0.126(5) Uani 1 1 d . . . . .
C19 C 0.2693(13) 0.4444(4) 0.0762(9) 0.177(7) Uani 1 1 d . . . . .
H19A H 0.324631 0.438061 0.103002 0.266 Uiso 1 1 calc R U . . .
H19B H 0.237865 0.451776 0.102501 0.266 Uiso 1 1 calc R U . . .
H19C H 0.241905 0.425304 0.051076 0.266 Uiso 1 1 calc R U . . .
C20 C 0.3203(11) 0.4551(4) -0.0044(8) 0.179(7) Uani 1 1 d . . . . .
H20A H 0.377271 0.451191 0.022252 0.269 Uiso 1 1 calc R U . . .
H20B H 0.294256 0.434083 -0.021289 0.269 Uiso 1 1 calc R U . . .
H20C H 0.319281 0.469744 -0.039259 0.269 Uiso 1 1 calc R U . . .
C21 C 0.1923(13) 0.4776(6) -0.0008(9) 0.217(9) Uani 1 1 d . . . . .
H21A H 0.189338 0.495442 -0.030721 0.326 Uiso 1 1 calc R U . . .
H21B H 0.167063 0.457637 -0.023855 0.326 Uiso 1 1 calc R U . . .
H21C H 0.163023 0.484109 0.027569 0.326 Uiso 1 1 calc R U . . .
C22 C 0.2928(8) 0.5536(3) 0.2055(5) 0.082(4) Uani 1 1 d . . . . .
H22A H 0.232315 0.551638 0.189740 0.099 Uiso 1 1 calc R U . . .
H22B H 0.306768 0.577194 0.213635 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3967(8) 0.5461(3) 0.3178(6) 0.077(3) Uani 1 1 d . . . . .
C24 C 0.3265(9) 0.5348(3) 0.2661(6) 0.084(4) Uani 1 1 d . . . . .
C25 C 0.2959(8) 0.5039(3) 0.2714(6) 0.090(4) Uani 1 1 d . . . . .
H25 H 0.250994 0.496242 0.236693 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3244(10) 0.4833(3) 0.3221(6) 0.095(4) Uani 1 1 d . . . . .
C27 C 0.3975(9) 0.4932(3) 0.3689(6) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.425024 0.478448 0.402023 0.109 Uiso 1 1 calc R U . . .
C28 C 0.4300(8) 0.5246(3) 0.3670(5) 0.078(3) Uani 1 1 d . . . . .
C29 C 0.2835(10) 0.4494(3) 0.3250(7) 0.110(4) Uani 1 1 d . . . . .
C30 C 0.2912(13) 0.4268(4) 0.2752(8) 0.173(7) Uani 1 1 d . . . . .
H30A H 0.269084 0.437642 0.234126 0.260 Uiso 1 1 calc R U . . .
H30B H 0.349125 0.421493 0.283876 0.260 Uiso 1 1 calc R U . . .
H30C H 0.260528 0.406490 0.274987 0.260 Uiso 1 1 calc R U . . .
C31 C 0.1903(11) 0.4543(5) 0.3103(9) 0.179(7) Uani 1 1 d . . . . .
H31A H 0.181312 0.469073 0.341705 0.269 Uiso 1 1 calc R U . . .
H31B H 0.166023 0.464039 0.268355 0.269 Uiso 1 1 calc R U . . .
H31C H 0.164528 0.432920 0.311556 0.269 Uiso 1 1 calc R U . . .
C32 C 0.3182(11) 0.4325(3) 0.3896(6) 0.141(6) Uani 1 1 d . . . . .
H32A H 0.313003 0.447389 0.422197 0.211 Uiso 1 1 calc R U . . .
H32B H 0.287484 0.412166 0.389373 0.211 Uiso 1 1 calc R U . . .
H32C H 0.376081 0.427169 0.398263 0.211 Uiso 1 1 calc R U . . .
C33 C 0.5100(8) 0.5339(3) 0.4215(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.513769 0.558284 0.423373 0.097 Uiso 1 1 calc R U . . .
H33B H 0.503831 0.526414 0.461387 0.097 Uiso 1 1 calc R U . . .
C34 C 0.6174(9) 0.5306(3) 0.3722(6) 0.082(4) Uani 1 1 d . . . . .
C35 C 0.5911(8) 0.5207(3) 0.4197(5) 0.079(3) Uani 1 1 d . . . . .
C36 C 0.6400(9) 0.4988(3) 0.4647(6) 0.100(4) Uani 1 1 d . . . . .
H36 H 0.621158 0.491242 0.497216 0.120 Uiso 1 1 calc R U . . .
C37 C 0.7147(9) 0.4880(3) 0.4634(6) 0.098(4) Uani 1 1 d . . . . .
C38 C 0.7408(9) 0.5009(3) 0.4152(5) 0.095(4) Uani 1 1 d . . . . .
H38 H 0.793532 0.494930 0.414719 0.114 Uiso 1 1 calc R U . . .
C39 C 0.6934(9) 0.5219(3) 0.3685(5) 0.078(3) Uani 1 1 d . . . . .
C40 C 0.7707(11) 0.4648(4) 0.5104(7) 0.128(5) Uani 1 1 d . . . . .
C41 C 0.8570(11) 0.4785(5) 0.5422(8) 0.181(7) Uani 1 1 d . . . . .
H41A H 0.890091 0.462188 0.572189 0.272 Uiso 1 1 calc R U . . .
H41B H 0.882196 0.483042 0.510262 0.272 Uiso 1 1 calc R U . . .
H41C H 0.853995 0.498894 0.564520 0.272 Uiso 1 1 calc R U . . .
C42 C 0.7368(10) 0.4559(4) 0.5643(7) 0.151(6) Uani 1 1 d . . . . .
H42A H 0.774886 0.440841 0.594021 0.227 Uiso 1 1 calc R U . . .
H42B H 0.731095 0.476115 0.586412 0.227 Uiso 1 1 calc R U . . .
H42C H 0.683159 0.445283 0.546370 0.227 Uiso 1 1 calc R U . . .
C43 C 0.7728(14) 0.4302(4) 0.4719(9) 0.214(8) Uani 1 1 d . . . . .
H43A H 0.808754 0.414179 0.500815 0.322 Uiso 1 1 calc R U . . .
H43B H 0.717264 0.421097 0.454696 0.322 Uiso 1 1 calc R U . . .
H43C H 0.793600 0.434834 0.437509 0.322 Uiso 1 1 calc R U . . .
C44 C 0.7251(8) 0.5363(3) 0.3213(5) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.783163 0.529764 0.331696 0.104 Uiso 1 1 calc R U . . .
H44B H 0.723377 0.560677 0.324151 0.104 Uiso 1 1 calc R U . . .
C51 C 0.6788(9) 0.6242(3) 0.3555(6) 0.075(3) Uani 1 1 d . . . . .
C52 C 0.7506(9) 0.6281(3) 0.3448(6) 0.083(3) Uani 1 1 d . . . . .
C53 C 0.8244(9) 0.6204(4) 0.3883(6) 0.106(5) Uani 1 1 d . . . . .
H53 H 0.872512 0.623422 0.377692 0.127 Uiso 1 1 calc R U . . .
C54 C 0.8326(10) 0.6079(4) 0.4490(7) 0.116(5) Uani 1 1 d . . . . .
C55 C 0.7566(9) 0.6053(4) 0.4606(6) 0.103(4) Uani 1 1 d . . . . .
H55 H 0.758400 0.597597 0.500718 0.123 Uiso 1 1 calc R U . . .
C56 C 0.6818(9) 0.6131(3) 0.4182(6) 0.086(4) Uani 1 1 d . . . . .
C57 C 0.9128(12) 0.5995(6) 0.5000(8) 0.173(7) Uani 1 1 d . . . . .
C58 C 0.9737(16) 0.6260(9) 0.5138(14) 0.352(15) Uani 1 1 d . . . . .
H58A H 0.981403 0.633155 0.474703 0.527 Uiso 1 1 calc R U . . .
H58B H 0.954623 0.644718 0.532642 0.527 Uiso 1 1 calc R U . . .
H58C H 1.025927 0.617965 0.543206 0.527 Uiso 1 1 calc R U . . .
C59 C 0.9469(16) 0.5713(8) 0.4723(11) 0.341(14) Uani 1 1 d . . . . .
H59A H 0.907823 0.552883 0.462306 0.511 Uiso 1 1 calc R U . . .
H59B H 0.955656 0.578704 0.433770 0.511 Uiso 1 1 calc R U . . .
H59C H 0.999093 0.563939 0.502782 0.511 Uiso 1 1 calc R U . . .
C60 C 0.9024(13) 0.5893(8) 0.5592(8) 0.280(14) Uani 1 1 d . . . . .
H60A H 0.861789 0.571549 0.550834 0.420 Uiso 1 1 calc R U . . .
H60B H 0.954949 0.581402 0.588456 0.420 Uiso 1 1 calc R U . . .
H60C H 0.883646 0.608155 0.577892 0.420 Uiso 1 1 calc R U . . .
C61 C 0.6076(8) 0.6132(3) 0.4359(5) 0.082(3) Uani 1 1 d . . . . .
H61A H 0.613914 0.596594 0.469453 0.099 Uiso 1 1 calc R U . . .
H61B H 0.560031 0.606528 0.399036 0.099 Uiso 1 1 calc R U . . .
C62 C 0.5330(8) 0.6674(3) 0.4215(5) 0.076(3) Uani 1 1 d . . . . .
C63 C 0.5904(9) 0.6463(3) 0.4588(6) 0.081(4) Uani 1 1 d . . . . .
C64 C 0.6420(8) 0.6548(3) 0.5193(5) 0.080(4) Uani 1 1 d . . . . .
H64 H 0.680473 0.639069 0.543427 0.096 Uiso 1 1 calc R U . . .
C65 C 0.6379(9) 0.6868(3) 0.5456(5) 0.088(4) Uani 1 1 d . . . . .
C66 C 0.5828(9) 0.7078(3) 0.5066(6) 0.090(4) Uani 1 1 d . . . . .
H66 H 0.580952 0.729662 0.521327 0.108 Uiso 1 1 calc R U . . .
C67 C 0.5277(8) 0.7000(3) 0.4456(5) 0.079(3) Uani 1 1 d . . . . .
C68 C 0.6987(9) 0.6954(3) 0.6092(6) 0.095(4) Uani 1 1 d . . . . .
C69 C 0.6793(10) 0.6735(3) 0.6597(5) 0.117(5) Uani 1 1 d . . . . .
H69A H 0.718156 0.678718 0.701511 0.176 Uiso 1 1 calc R U . . .
H69B H 0.623359 0.678020 0.658698 0.176 Uiso 1 1 calc R U . . .
H69C H 0.684292 0.650182 0.650291 0.176 Uiso 1 1 calc R U . . .
C70 C 0.7880(9) 0.6893(4) 0.6141(6) 0.126(5) Uani 1 1 d . . . . .
H70A H 0.824522 0.695365 0.656338 0.189 Uiso 1 1 calc R U . . .
H70B H 0.795471 0.665954 0.606431 0.189 Uiso 1 1 calc R U . . .
H70C H 0.801120 0.702806 0.582780 0.189 Uiso 1 1 calc R U . . .
C71 C 0.6910(9) 0.7327(3) 0.6249(6) 0.108(5) Uani 1 1 d . . . . .
H71A H 0.730940 0.737797 0.666338 0.163 Uiso 1 1 calc R U . . .
H71B H 0.701730 0.746516 0.592964 0.163 Uiso 1 1 calc R U . . .
H71C H 0.635524 0.737013 0.625154 0.163 Uiso 1 1 calc R U . . .
C72 C 0.4723(8) 0.7262(3) 0.4086(5) 0.080(3) Uani 1 1 d . . . . .
H72A H 0.446202 0.737394 0.435932 0.095 Uiso 1 1 calc R U . . .
H72B H 0.428281 0.715785 0.373520 0.095 Uiso 1 1 calc R U . . .
C73 C 0.5457(8) 0.7424(3) 0.3341(5) 0.075(3) Uani 1 1 d . . . . .
C74 C 0.5162(8) 0.7525(3) 0.3813(5) 0.080(4) Uani 1 1 d . . . . .
C75 C 0.5223(8) 0.7844(3) 0.3995(5) 0.088(4) Uani 1 1 d . . . . .
H75 H 0.500206 0.790617 0.431088 0.106 Uiso 1 1 calc R U . . .
C76 C 0.5591(9) 0.8090(3) 0.3746(6) 0.094(4) Uani 1 1 d . . . . .
C77 C 0.5852(8) 0.7973(3) 0.3240(6) 0.089(4) Uani 1 1 d . . . . .
H77 H 0.608231 0.812990 0.303618 0.107 Uiso 1 1 calc R U . . .
C78 C 0.5796(8) 0.7663(3) 0.3037(5) 0.074(3) Uani 1 1 d . . . . .
C79 C 0.5720(10) 0.8445(3) 0.3969(7) 0.105(4) Uani 1 1 d . . . . .
C80 C 0.5360(10) 0.8525(4) 0.4471(7) 0.146(6) Uani 1 1 d . . . . .
H80A H 0.546514 0.875703 0.459246 0.220 Uiso 1 1 calc R U . . .
H80B H 0.476761 0.848534 0.430840 0.220 Uiso 1 1 calc R U . . .
H80C H 0.561298 0.838415 0.483825 0.220 Uiso 1 1 calc R U . . .
C81 C 0.6671(10) 0.8501(4) 0.4264(8) 0.139(5) Uani 1 1 d . . . . .
H81A H 0.692780 0.845081 0.394875 0.208 Uiso 1 1 calc R U . . .
H81B H 0.678076 0.873094 0.439830 0.208 Uiso 1 1 calc R U . . .
H81C H 0.689740 0.835486 0.462752 0.208 Uiso 1 1 calc R U . . .
C82 C 0.5358(11) 0.8683(3) 0.3411(7) 0.140(6) Uani 1 1 d . . . . .
H82A H 0.558971 0.863270 0.308177 0.210 Uiso 1 1 calc R U . . .
H82B H 0.476112 0.865695 0.324294 0.210 Uiso 1 1 calc R U . . .
H82C H 0.549340 0.891086 0.355465 0.210 Uiso 1 1 calc R U . . .
C83 C 0.6042(8) 0.7540(3) 0.2499(5) 0.081(3) Uani 1 1 d . . . . .
H83A H 0.558906 0.740717 0.221370 0.098 Uiso 1 1 calc R U . . .
H83B H 0.612971 0.773197 0.225700 0.098 Uiso 1 1 calc R U . . .
C84 C 0.6803(9) 0.6956(4) 0.2604(5) 0.078(3) Uani 1 1 d . . . . .
C85 C 0.6802(9) 0.7337(4) 0.2707(5) 0.086(3) Uani 1 1 d . . . . .
C86 C 0.7578(9) 0.7467(4) 0.3007(5) 0.086(4) Uani 1 1 d . . . . .
H86 H 0.758858 0.769701 0.308906 0.103 Uiso 1 1 calc R U . . .
C87 C 0.8311(9) 0.7321(4) 0.3197(6) 0.092(4) Uani 1 1 d . . . . .
C88 C 0.8291(9) 0.6967(4) 0.3107(6) 0.095(4) Uani 1 1 d . . . . .
H88 H 0.878258 0.684132 0.323454 0.114 Uiso 1 1 calc R U . . .
C89 C 0.7540(9) 0.6816(3) 0.2832(5) 0.079(3) Uani 1 1 d . . . . .
C90 C 0.9098(9) 0.7493(5) 0.3472(7) 0.116(5) Uani 1 1 d . . . . .
C91 C 0.9142(10) 0.7699(4) 0.4017(7) 0.146(6) Uani 1 1 d . . . . .
H91A H 0.862543 0.781978 0.393065 0.218 Uiso 1 1 calc R U . . .
H91B H 0.923371 0.755840 0.438710 0.218 Uiso 1 1 calc R U . . .
H91C H 0.959476 0.785630 0.409599 0.218 Uiso 1 1 calc R U . . .
C92 C 0.9166(11) 0.7767(5) 0.2965(8) 0.173(7) Uani 1 1 d . . . . .
H92A H 0.868726 0.791323 0.285462 0.259 Uiso 1 1 calc R U . . .
H92B H 0.966587 0.789786 0.314932 0.259 Uiso 1 1 calc R U . . .
H92C H 0.918541 0.765574 0.258542 0.259 Uiso 1 1 calc R U . . .
C93 C 0.9831(10) 0.7311(5) 0.3568(11) 0.211(9) Uani 1 1 d . . . . .
H93A H 0.977539 0.717767 0.319361 0.317 Uiso 1 1 calc R U . . .
H93B H 1.029250 0.746397 0.364200 0.317 Uiso 1 1 calc R U . . .
H93C H 0.993144 0.716608 0.393311 0.317 Uiso 1 1 calc R U . . .
C94 C 0.7496(8) 0.6427(3) 0.2810(5) 0.087(4) Uani 1 1 d . . . . .
H94A H 0.698891 0.635747 0.247331 0.104 Uiso 1 1 calc R U . . .
H94B H 0.796919 0.633983 0.270756 0.104 Uiso 1 1 calc R U . . .
C101 C 0.4103(7) 0.7096(3) 0.1650(5) 0.072(3) Uani 1 1 d . . . . .
C102 C 0.4303(8) 0.7208(3) 0.1134(5) 0.077(3) Uani 1 1 d . . . . .
C103 C 0.4140(8) 0.7533(3) 0.0941(5) 0.082(4) Uani 1 1 d . . . . .
H103 H 0.425562 0.760527 0.057978 0.099 Uiso 1 1 calc R U . . .
C104 C 0.3806(9) 0.7760(3) 0.1266(6) 0.091(4) Uani 1 1 d . . . . .
C105 C 0.3588(9) 0.7630(3) 0.1763(6) 0.100(4) Uani 1 1 d . . . . .
H105 H 0.332995 0.777184 0.197390 0.119 Uiso 1 1 calc R U . . .
C106 C 0.3730(8) 0.7307(3) 0.1958(5) 0.075(3) Uani 1 1 d . . . . .
C107 C 0.3652(11) 0.8119(3) 0.1083(7) 0.120(5) Uani 1 1 d . . . . .
C108 C 0.3700(11) 0.8178(3) 0.0405(6) 0.142(6) Uani 1 1 d . . . . .
H10D H 0.330135 0.803528 0.010164 0.212 Uiso 1 1 calc R U . . .
H10E H 0.357503 0.840927 0.028533 0.212 Uiso 1 1 calc R U . . .
H10F H 0.425290 0.812540 0.040814 0.212 Uiso 1 1 calc R U . . .
C109 C 0.2804(13) 0.8218(4) 0.1057(9) 0.189(7) Uani 1 1 d . . . . .
H10G H 0.239628 0.809198 0.072769 0.284 Uiso 1 1 calc R U . . .
H10H H 0.273974 0.817325 0.146421 0.284 Uiso 1 1 calc R U . . .
H10I H 0.272479 0.845453 0.096332 0.284 Uiso 1 1 calc R U . . .
C110 C 0.4232(15) 0.8322(3) 0.1595(8) 0.200(8) Uani 1 1 d . . . . .
H11C H 0.479720 0.826727 0.163340 0.300 Uiso 1 1 calc R U . . .
H11D H 0.413168 0.855680 0.149324 0.300 Uiso 1 1 calc R U . . .
H11E H 0.414663 0.827552 0.199413 0.300 Uiso 1 1 calc R U . . .
C111 C 0.3419(8) 0.7168(3) 0.2453(5) 0.083(3) Uani 1 1 d . . . . .
H11F H 0.343177 0.734106 0.276416 0.100 Uiso 1 1 calc R U . . .
H11G H 0.378233 0.698547 0.267596 0.100 Uiso 1 1 calc R U . . .
C112 C 0.2379(10) 0.6679(4) 0.2067(6) 0.091(4) Uani 1 1 d . . . . .
C113 C 0.2553(9) 0.7040(4) 0.2159(6) 0.092(4) Uani 1 1 d . . . . .
C114 C 0.1906(9) 0.7251(4) 0.1917(6) 0.095(4) Uani 1 1 d . . . . .
H114 H 0.202723 0.747993 0.198005 0.114 Uiso 1 1 calc R U . . .
C115 C 0.1106(10) 0.7173(4) 0.1596(6) 0.104(4) Uani 1 1 d . . . . .
C116 C 0.0964(10) 0.6825(4) 0.1502(6) 0.107(4) Uani 1 1 d . . . . .
H116 H 0.042481 0.675032 0.127681 0.129 Uiso 1 1 calc R U . . .
C117 C 0.1581(10) 0.6594(4) 0.1726(6) 0.092(4) Uani 1 1 d . . . . .
C118 C 0.0421(11) 0.7405(5) 0.1344(7) 0.143(5) Uani 1 1 d . . . . .
C119 C 0.0711(16) 0.7781(6) 0.1411(14) 0.313(15) Uani 1 1 d . . . . .
H11H H 0.023317 0.792516 0.123695 0.470 Uiso 1 1 calc R U . . .
H11I H 0.098482 0.783383 0.185696 0.470 Uiso 1 1 calc R U . . .
H11J H 0.109307 0.781570 0.118193 0.470 Uiso 1 1 calc R U . . .
C120 C -0.0162(13) 0.7371(7) 0.1721(10) 0.302(13) Uani 1 1 d . . . . .
H12A H -0.062081 0.752518 0.155650 0.453 Uiso 1 1 calc R U . . .
H12B H -0.037237 0.714478 0.168426 0.453 Uiso 1 1 calc R U . . .
H12C H 0.013436 0.742140 0.216478 0.453 Uiso 1 1 calc R U . . .
C121 C -0.0079(13) 0.7335(5) 0.0683(7) 0.219(10) Uani 1 1 d . . . . .
H12D H -0.052454 0.749632 0.053819 0.329 Uiso 1 1 calc R U . . .
H12E H 0.026706 0.734967 0.041878 0.329 Uiso 1 1 calc R U . . .
H12F H -0.030958 0.711240 0.065251 0.329 Uiso 1 1 calc R U . . .
C122 C 0.1351(8) 0.6231(3) 0.1540(6) 0.096(4) Uani 1 1 d . . . . .
H12G H 0.082885 0.617857 0.160597 0.116 Uiso 1 1 calc R U . . .
H12H H 0.178091 0.608515 0.181632 0.116 Uiso 1 1 calc R U . . .
C123 C 0.1989(9) 0.6129(3) 0.0733(6) 0.070(3) Uani 1 1 d . . . . .
C124 C 0.1260(9) 0.6163(3) 0.0846(6) 0.090(4) Uani 1 1 d . . . . .
C125 C 0.0496(9) 0.6155(3) 0.0377(6) 0.092(4) Uani 1 1 d . . . . .
H125 H 0.001276 0.619281 0.047578 0.110 Uiso 1 1 calc R U . . .
C126 C 0.0444(9) 0.6090(3) -0.0263(7) 0.096(4) Uani 1 1 d . . . . .
C127 C 0.1181(9) 0.6033(3) -0.0338(6) 0.090(4) Uani 1 1 d . . . . .
H127 H 0.115624 0.598204 -0.075395 0.108 Uiso 1 1 calc R U . . .
C128 C 0.1955(9) 0.6040(3) 0.0103(6) 0.079(3) Uani 1 1 d . . . . .
C129 C -0.0395(10) 0.6093(4) -0.0790(7) 0.113(4) Uani 1 1 d . . . . .
C130 C -0.1108(9) 0.6208(4) -0.0609(8) 0.147(6) Uani 1 1 d . . . . .
H13A H -0.160978 0.620042 -0.097812 0.220 Uiso 1 1 calc R U . . .
H13B H -0.116984 0.606448 -0.027953 0.220 Uiso 1 1 calc R U . . .
H13C H -0.101044 0.643536 -0.045240 0.220 Uiso 1 1 calc R U . . .
C131 C -0.0565(9) 0.5724(4) -0.1021(8) 0.155(6) Uani 1 1 d . . . . .
H13D H -0.010793 0.564243 -0.114229 0.233 Uiso 1 1 calc R U . . .
H13E H -0.062075 0.558715 -0.068006 0.233 Uiso 1 1 calc R U . . .
H13F H -0.107294 0.571312 -0.138414 0.233 Uiso 1 1 calc R U . . .
C132 C -0.0314(11) 0.6298(5) -0.1349(7) 0.166(7) Uani 1 1 d . . . . .
H13G H 0.015527 0.621791 -0.145675 0.249 Uiso 1 1 calc R U . . .
H13H H -0.081515 0.627549 -0.171465 0.249 Uiso 1 1 calc R U . . .
H13I H -0.022939 0.653138 -0.122750 0.249 Uiso 1 1 calc R U . . .
C133 C 0.2737(7) 0.5990(3) -0.0003(5) 0.077(3) Uani 1 1 d . . . . .
H13J H 0.264749 0.584266 -0.036974 0.092 Uiso 1 1 calc R U . . .
H13K H 0.312851 0.588011 0.036935 0.092 Uiso 1 1 calc R U . . .
C134 C 0.3734(9) 0.6467(3) 0.0338(6) 0.079(3) Uani 1 1 d . . . . .
C135 C 0.3096(8) 0.6308(3) -0.0119(6) 0.076(3) Uani 1 1 d . . . . .
C136 C 0.2727(8) 0.6479(3) -0.0669(5) 0.083(4) Uani 1 1 d . . . . .
H136 H 0.230097 0.636922 -0.098816 0.100 Uiso 1 1 calc R U . . .
C137 C 0.2924(8) 0.6797(3) -0.0799(5) 0.076(3) Uani 1 1 d . . . . .
C138 C 0.3570(8) 0.6942(3) -0.0323(5) 0.081(4) Uani 1 1 d . . . . .
H138 H 0.373814 0.715773 -0.039180 0.097 Uiso 1 1 calc R U . . .
C139 C 0.3977(8) 0.6790(3) 0.0242(5) 0.074(3) Uani 1 1 d . . . . .
C140 C 0.2492(8) 0.6959(3) -0.1434(5) 0.082(3) Uani 1 1 d . . . . .
C141 C 0.1566(8) 0.6939(3) -0.1588(6) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.140102 0.670710 -0.159245 0.160 Uiso 1 1 calc R U . . .
H14B H 0.141220 0.705895 -0.126809 0.160 Uiso 1 1 calc R U . . .
H14C H 0.128859 0.703723 -0.200176 0.160 Uiso 1 1 calc R U . . .
C142 C 0.2739(9) 0.6789(4) -0.1937(5) 0.125(5) Uani 1 1 d . . . . .
H14D H 0.260282 0.655379 -0.194676 0.188 Uiso 1 1 calc R U . . .
H14E H 0.244359 0.688832 -0.234653 0.188 Uiso 1 1 calc R U . . .
H14F H 0.333019 0.681439 -0.184350 0.188 Uiso 1 1 calc R U . . .
C143 C 0.2707(10) 0.7313(3) -0.1433(6) 0.125(5) Uani 1 1 d . . . . .
H14G H 0.255203 0.742931 -0.110975 0.187 Uiso 1 1 calc R U . . .
H14H H 0.329842 0.733536 -0.134324 0.187 Uiso 1 1 calc R U . . .
H14I H 0.241183 0.740929 -0.184627 0.187 Uiso 1 1 calc R U . . .
C144 C 0.4640(8) 0.6974(3) 0.0743(5) 0.081(3) Uani 1 1 d . . . . .
H14J H 0.496501 0.710403 0.053994 0.097 Uiso 1 1 calc R U . . .
H14K H 0.501184 0.681235 0.102768 0.097 Uiso 1 1 calc R U . . .
C151 C 0.1952(12) 0.5945(8) 0.3012(17) 0.37(2) Uiso 1 1 d D . . . .
C152 C 0.1136(13) 0.6128(8) 0.3096(16) 0.338(17) Uiso 1 1 d D . . . .
C153 C 0.2481(10) 0.6752(4) 0.3522(8) 0.150(7) Uiso 1 1 d D . . . .
C154 C 0.1634(11) 0.6918(6) 0.3476(11) 0.249(11) Uiso 1 1 d D . . . .
H15D H 0.158153 0.713110 0.325936 0.373 Uiso 1 1 calc R U . . .
H15E H 0.161577 0.695340 0.390028 0.373 Uiso 1 1 calc R U . . .
H15F H 0.118116 0.677372 0.324019 0.373 Uiso 1 1 calc R U . . .
C155 C 0.4284(10) 0.6074(4) 0.4739(7) 0.125(5) Uiso 1 1 d D . . . .
C156 C 0.4632(10) 0.5980(4) 0.5452(6) 0.158(7) Uiso 1 1 d D . . . .
H15G H 0.420386 0.587106 0.557347 0.237 Uiso 1 1 calc R U . . .
H15H H 0.481191 0.618055 0.570389 0.237 Uiso 1 1 calc R U . . .
H15I H 0.509867 0.583027 0.552530 0.237 Uiso 1 1 calc R U . . .
C157 C 0.1865(9) 0.7295(4) 0.0064(7) 0.117(5) Uiso 1 1 d . . . . .
C158 C 0.1977(8) 0.6988(3) 0.0374(6) 0.110(5) Uiso 1 1 d . . . . .
H15J H 0.239712 0.686108 0.027188 0.165 Uiso 1 1 calc R U . . .
H15K H 0.145980 0.686498 0.023690 0.165 Uiso 1 1 calc R U . . .
H15L H 0.215344 0.702317 0.082994 0.165 Uiso 1 1 calc R U . . .
C159 C 0.5131(10) 0.4502(4) 0.2914(8) 0.131(6) Uiso 1 1 d . . . . .
C160 C 0.4881(8) 0.4781(3) 0.2485(6) 0.103(5) Uiso 1 1 d . . . . .
H16A H 0.534149 0.493443 0.256247 0.154 Uiso 1 1 calc R U . . .
H16B H 0.441996 0.489457 0.255483 0.154 Uiso 1 1 calc R U . . .
H16C H 0.471284 0.470204 0.204988 0.154 Uiso 1 1 calc R U . . .
C161 C 0.7505(11) 0.7398(5) 0.4666(9) 0.153(7) Uiso 1 1 d . . . . .
C162 C 0.7363(9) 0.7067(3) 0.4313(7) 0.115(5) Uiso 1 1 d . . . . .
H16D H 0.677281 0.703063 0.411014 0.173 Uiso 1 1 calc R U . . .
H16E H 0.759654 0.688804 0.461154 0.173 Uiso 1 1 calc R U . . .
H16F H 0.762777 0.707178 0.399313 0.173 Uiso 1 1 calc R U . . .
N1 N 0.2655(5) 0.5986(2) 0.3137(4) 0.067(3) Uiso 1 1 d D . . . .
N2 N 0.3076(6) 0.6655(2) 0.3515(5) 0.090(3) Uiso 1 1 d D . . . .
N3 N 0.4062(7) 0.6127(3) 0.4226(5) 0.099(3) Uiso 1 1 d D . . . .
N4 N 0.1832(9) 0.7551(4) -0.0172(7) 0.151(5) Uiso 1 1 d . . . . .
N5 N 0.5414(10) 0.4290(4) 0.3275(8) 0.177(6) Uiso 1 1 d . . . . .
N6 N 0.7624(9) 0.7668(4) 0.4935(7) 0.160(5) Uiso 1 1 d . . . . .
O1 O 0.6073(5) 0.57753(18) 0.2248(3) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.4311(5) 0.58119(19) 0.1838(3) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.4221(5) 0.57787(19) 0.3145(3) 0.080(2) Uani 1 1 d . . . . .
O4 O 0.5715(5) 0.55092(19) 0.3265(3) 0.085(2) Uani 1 1 d . . . . .
O5 O 0.6032(5) 0.62819(17) 0.3130(4) 0.077(2) Uani 1 1 d . . . . .
O6 O 0.4813(5) 0.65885(18) 0.3644(3) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.5414(5) 0.71092(18) 0.3167(3) 0.082(2) Uani 1 1 d . . . . .
O8 O 0.6037(5) 0.68336(19) 0.2303(3) 0.078(2) Uani 1 1 d . . . . .
O9 O 0.4317(5) 0.67805(17) 0.1882(3) 0.076(2) Uani 1 1 d . . . . .
O10 O 0.3029(5) 0.6473(2) 0.2320(3) 0.084(2) Uani 1 1 d . . . . .
O11 O 0.2710(6) 0.6180(2) 0.1146(4) 0.090(3) Uani 1 1 d . . . . .
O12 O 0.4161(5) 0.63047(18) 0.0892(3) 0.085(2) Uani 1 1 d . . . . .
O13 O 0.4476(5) 0.62787(16) 0.2598(3) 0.076(2) Uani 1 1 d . . . . .
Sc1 Sc 0.51811(16) 0.58644(6) 0.27341(10) 0.0815(9) Uani 1 1 d . . . . .
Sc2 Sc 0.52319(17) 0.66863(6) 0.28260(10) 0.0842(9) Uani 1 1 d . . . . .
Sc3 Sc 0.37824(17) 0.62711(6) 0.31942(10) 0.0847(9) Uani 1 1 d . . . . .
Sc4 Sc 0.37356(17) 0.63113(6) 0.16805(11) 0.0837(9) Uani 1 1 d . . . . .
Na1 Na 0.5797(5) 0.63075(18) 0.1495(4) 0.164(3) Uiso 1 1 d . . . . .
N7 N 0.7020(14) 0.6335(6) 0.1086(12) 0.311(13) Uiso 1 1 d D . . . .
C163 C 0.7448(15) 0.6559(6) 0.1095(13) 0.262(13) Uiso 1 1 d D . . . .
C164 C 0.8271(17) 0.6649(9) 0.0923(18) 0.43(2) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.360(13) . ?
C1 C2 1.395(16) . ?
C1 C6 1.426(16) . ?
C2 C3 1.408(15) . ?
C2 C44 1.531(16) . ?
C3 C4 1.405(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(16) . ?
C4 C7 1.554(17) . ?
C5 C6 1.403(16) . ?
C5 H5 0.9500 . ?
C6 C11 1.512(16) . ?
C7 C10 1.506(16) . ?
C7 C8 1.555(17) . ?
C7 C9 1.562(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.531(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.352(13) . ?
C12 C13 1.362(15) . ?
C12 C17 1.415(16) . ?
C13 C14 1.440(16) . ?
C14 C15 1.379(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(16) . ?
C15 C18 1.495(19) . ?
C16 C17 1.468(16) . ?
C16 H16 0.9500 . ?
C17 C22 1.487(15) . ?
C18 C21 1.40(2) . ?
C18 C19 1.46(2) . ?
C18 C20 1.51(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.503(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.372(13) . ?
C23 C28 1.375(15) . ?
C23 C24 1.445(16) . ?
C24 C25 1.381(16) . ?
C25 C26 1.367(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(17) . ?
C26 C29 1.558(19) . ?
C27 C28 1.398(16) . ?
C27 H27 0.9500 . ?
C28 C33 1.558(16) . ?
C29 C30 1.491(19) . ?
C29 C32 1.539(18) . ?
C29 C31 1.55(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.518(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.350(13) . ?
C34 C35 1.361(15) . ?
C34 C39 1.393(16) . ?
C35 C36 1.399(16) . ?
C36 C37 1.379(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.414(15) . ?
C37 C40 1.500(18) . ?
C38 C39 1.388(15) . ?
C38 H38 0.9500 . ?
C39 C44 1.475(15) . ?
C40 C41 1.53(2) . ?
C40 C42 1.563(17) . ?
C40 C43 1.66(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 O5 1.347(14) . ?
C51 C52 1.356(17) . ?
C51 C56 1.469(17) . ?
C52 C53 1.361(16) . ?
C52 C94 1.553(16) . ?
C53 C54 1.424(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.432(18) . ?
C54 C57 1.51(2) . ?
C55 C56 1.362(16) . ?
C55 H55 0.9500 . ?
C56 C61 1.472(16) . ?
C57 C58 1.46(3) . ?
C57 C60 1.47(2) . ?
C57 C59 1.52(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.506(16) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O6 1.343(13) . ?
C62 C63 1.363(16) . ?
C62 C67 1.445(16) . ?
C63 C64 1.398(15) . ?
C64 C65 1.440(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.358(16) . ?
C65 C68 1.508(17) . ?
C66 C67 1.421(16) . ?
C66 H66 0.9500 . ?
C67 C72 1.485(15) . ?
C68 C70 1.535(18) . ?
C68 C71 1.566(17) . ?
C68 C69 1.568(17) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.552(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O7 1.328(12) . ?
C73 C74 1.394(15) . ?
C73 C78 1.425(15) . ?
C74 C75 1.353(15) . ?
C75 C76 1.399(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.445(16) . ?
C76 C79 1.517(17) . ?
C77 C78 1.329(14) . ?
C77 H77 0.9500 . ?
C78 C83 1.504(15) . ?
C79 C80 1.501(17) . ?
C79 C82 1.542(18) . ?
C79 C81 1.572(19) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.489(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C89 1.333(15) . ?
C84 O8 1.365(13) . ?
C84 C85 1.558(18) . ?
C85 C86 1.390(16) . ?
C86 C87 1.335(16) . ?
C86 H86 0.9500 . ?
C87 C88 1.446(18) . ?
C87 C90 1.471(19) . ?
C88 C89 1.381(16) . ?
C88 H88 0.9500 . ?
C89 C94 1.577(17) . ?
C90 C93 1.42(2) . ?
C90 C91 1.467(19) . ?
C90 C92 1.63(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 O9 1.383(12) . ?
C101 C106 1.393(15) . ?
C101 C102 1.401(14) . ?
C102 C103 1.383(14) . ?
C102 C144 1.541(15) . ?
C103 C104 1.418(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.401(15) . ?
C104 C107 1.512(17) . ?
C105 C106 1.376(15) . ?
C105 H105 0.9500 . ?
C106 C111 1.506(15) . ?
C107 C110 1.50(2) . ?
C107 C109 1.51(2) . ?
C107 C108 1.581(18) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 C113 1.512(17) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 O10 1.363(15) . ?
C112 C117 1.381(17) . ?
C112 C113 1.493(19) . ?
C113 C114 1.371(17) . ?
C114 C115 1.367(18) . ?
C114 H114 0.9500 . ?
C115 C116 1.435(19) . ?
C115 C118 1.47(2) . ?
C116 C117 1.381(17) . ?
C116 H116 0.9500 . ?
C117 C122 1.544(17) . ?
C118 C121 1.48(2) . ?
C118 C120 1.53(2) . ?
C118 C119 1.59(3) . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C124 1.546(16) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 O11 1.298(13) . ?
C123 C124 1.379(16) . ?
C123 C128 1.449(16) . ?
C124 C125 1.389(16) . ?
C125 C126 1.442(17) . ?
C125 H125 0.9500 . ?
C126 C127 1.364(16) . ?
C126 C129 1.537(18) . ?
C127 C128 1.373(16) . ?
C127 H127 0.9500 . ?
C128 C133 1.469(16) . ?
C129 C130 1.503(19) . ?
C129 C132 1.56(2) . ?
C129 C131 1.58(2) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C135 1.492(15) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 O12 1.385(13) . ?
C134 C135 1.389(16) . ?
C134 C139 1.416(16) . ?
C135 C136 1.376(15) . ?
C136 C137 1.393(15) . ?
C136 H136 0.9500 . ?
C137 C138 1.392(15) . ?
C137 C140 1.524(16) . ?
C138 C139 1.377(15) . ?
C138 H138 0.9500 . ?
C139 C144 1.508(15) . ?
C140 C143 1.485(16) . ?
C140 C142 1.509(16) . ?
C140 C141 1.526(16) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C151 N1 1.166(17) . ?
C151 C152 1.66(2) . ?
C153 N2 1.108(14) . ?
C153 C154 1.589(17) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C155 N3 1.111(12) . ?
C155 C156 1.564(15) . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 N4 1.159(17) . ?
C157 C158 1.410(18) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 N5 1.171(19) . ?
C159 C160 1.457(19) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 N6 1.23(2) . ?
C161 C162 1.54(2) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
N1 Sc3 2.237(9) . ?
N2 Sc3 2.247(11) . ?
N3 Sc3 2.291(11) . ?
O1 Sc1 2.208(8) . ?
O1 Na1 2.688(11) . ?
O2 Sc1 2.087(8) . ?
O2 Sc4 2.231(8) . ?
O3 Sc3 2.152(8) . ?
O3 Sc1 2.191(8) . ?
O4 Sc1 1.901(8) . ?
O5 Sc2 2.107(8) . ?
O5 Sc1 2.224(8) . ?
O6 Sc3 2.157(8) . ?
O6 Sc2 2.237(7) . ?
O7 Sc2 1.861(8) . ?
O8 Sc2 2.195(8) . ?
O8 Na1 2.745(11) . ?
O9 Sc4 2.128(8) . ?
O9 Sc2 2.218(8) . ?
O10 Sc3 2.128(8) . ?
O10 Sc4 2.284(8) . ?
O11 Sc4 1.858(9) . ?
O12 Sc4 2.148(7) . ?
O12 Na1 2.700(12) . ?
O13 Sc1 2.038(7) . ?
O13 Sc4 2.039(7) . ?
O13 Sc2 2.063(8) . ?
O13 Sc3 2.089(7) . ?
Sc1 Sc2 3.337(3) . ?
Sc1 Sc4 3.345(4) . ?
Sc1 Sc3 3.375(3) . ?
Sc1 Na1 3.772(8) . ?
Sc2 Sc4 3.345(4) . ?
Sc2 Sc3 3.355(3) . ?
Sc2 Na1 3.789(8) . ?
Sc3 Sc4 3.397(3) . ?
Sc4 Na1 3.737(8) . ?
Na1 N7 2.59(2) . ?
N7 C163 1.165(18) . ?
C163 C164 1.64(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 120.9(11) . . ?
O1 C1 C6 119.3(12) . . ?
C2 C1 C6 119.5(12) . . ?
C1 C2 C3 119.3(12) . . ?
C1 C2 C44 123.9(11) . . ?
C3 C2 C44 116.8(11) . . ?
C4 C3 C2 121.9(12) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.4(12) . . ?
C5 C4 C7 122.9(12) . . ?
C3 C4 C7 119.6(12) . . ?
C4 C5 C6 123.4(12) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 118.2(13) . . ?
C5 C6 C11 119.6(11) . . ?
C1 C6 C11 122.1(11) . . ?
C10 C7 C4 112.2(11) . . ?
C10 C7 C8 108.0(11) . . ?
C4 C7 C8 110.7(10) . . ?
C10 C7 C9 112.0(11) . . ?
C4 C7 C9 106.4(11) . . ?
C8 C7 C9 107.6(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 110.5(10) . . ?
C6 C11 H11A 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C13 122.1(13) . . ?
O2 C12 C17 117.1(11) . . ?
C13 C12 C17 120.8(12) . . ?
C12 C13 C14 118.9(13) . . ?
C12 C13 C11 121.1(12) . . ?
C14 C13 C11 119.5(11) . . ?
C15 C14 C13 123.1(12) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C14 117.1(13) . . ?
C16 C15 C18 120.8(14) . . ?
C14 C15 C18 121.9(14) . . ?
C15 C16 C17 122.8(13) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 117.1(11) . . ?
C12 C17 C22 122.5(12) . . ?
C16 C17 C22 120.1(12) . . ?
C21 C18 C19 103.4(18) . . ?
C21 C18 C15 111.4(17) . . ?
C19 C18 C15 109.7(14) . . ?
C21 C18 C20 112.8(15) . . ?
C19 C18 C20 102.3(15) . . ?
C15 C18 C20 115.9(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 113.0(10) . . ?
C17 C22 H22A 109.0 . . ?
C24 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C24 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C28 125.7(12) . . ?
O3 C23 C24 116.8(11) . . ?
C28 C23 C24 117.4(12) . . ?
C25 C24 C23 117.4(12) . . ?
C25 C24 C22 119.7(12) . . ?
C23 C24 C22 122.5(12) . . ?
C26 C25 C24 125.7(14) . . ?
C26 C25 H25 117.1 . . ?
C24 C25 H25 117.1 . . ?
C25 C26 C27 115.8(13) . . ?
C25 C26 C29 122.1(14) . . ?
C27 C26 C29 121.8(13) . . ?
C28 C27 C26 120.4(13) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C28 C27 122.5(13) . . ?
C23 C28 C33 120.2(11) . . ?
C27 C28 C33 117.1(11) . . ?
C30 C29 C32 109.6(13) . . ?
C30 C29 C31 105.8(15) . . ?
C32 C29 C31 107.7(13) . . ?
C30 C29 C26 110.6(12) . . ?
C32 C29 C26 113.3(13) . . ?
C31 C29 C26 109.6(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 118.6(10) . . ?
C35 C33 H33A 107.7 . . ?
C28 C33 H33A 107.7 . . ?
C35 C33 H33B 107.7 . . ?
C28 C33 H33B 107.7 . . ?
H33A C33 H33B 107.1 . . ?
O4 C34 C35 120.9(12) . . ?
O4 C34 C39 115.6(11) . . ?
C35 C34 C39 123.4(13) . . ?
C34 C35 C36 118.5(13) . . ?
C34 C35 C33 118.7(11) . . ?
C36 C35 C33 122.8(11) . . ?
C37 C36 C35 121.9(12) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 116.5(12) . . ?
C36 C37 C40 124.8(12) . . ?
C38 C37 C40 118.6(13) . . ?
C39 C38 C37 123.5(13) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C38 C39 C34 115.9(12) . . ?
C38 C39 C44 121.5(12) . . ?
C34 C39 C44 122.4(12) . . ?
C37 C40 C41 113.7(14) . . ?
C37 C40 C42 111.9(12) . . ?
C41 C40 C42 106.5(13) . . ?
C37 C40 C43 106.3(13) . . ?
C41 C40 C43 111.1(15) . . ?
C42 C40 C43 107.1(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 114.3(11) . . ?
C39 C44 H44A 108.7 . . ?
C2 C44 H44A 108.7 . . ?
C39 C44 H44B 108.7 . . ?
C2 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O5 C51 C52 126.0(13) . . ?
O5 C51 C56 115.7(12) . . ?
C52 C51 C56 118.2(13) . . ?
C51 C52 C53 122.7(13) . . ?
C51 C52 C94 119.3(13) . . ?
C53 C52 C94 118.0(13) . . ?
C52 C53 C54 122.7(14) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C55 113.8(14) . . ?
C53 C54 C57 125.4(16) . . ?
C55 C54 C57 120.7(15) . . ?
C56 C55 C54 124.8(14) . . ?
C56 C55 H55 117.6 . . ?
C54 C55 H55 117.6 . . ?
C55 C56 C51 117.6(13) . . ?
C55 C56 C61 121.4(13) . . ?
C51 C56 C61 120.8(13) . . ?
C58 C57 C60 108(2) . . ?
C58 C57 C54 114(2) . . ?
C60 C57 C54 113.1(17) . . ?
C58 C57 C59 107(2) . . ?
C60 C57 C59 110(2) . . ?
C54 C57 C59 103.9(17) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 C63 112.9(11) . . ?
C56 C61 H61A 109.0 . . ?
C63 C61 H61A 109.0 . . ?
C56 C61 H61B 109.0 . . ?
C63 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
O6 C62 C63 122.9(12) . . ?
O6 C62 C67 119.4(12) . . ?
C63 C62 C67 117.7(12) . . ?
C62 C63 C64 122.8(12) . . ?
C62 C63 C61 122.3(11) . . ?
C64 C63 C61 114.7(12) . . ?
C63 C64 C65 121.3(12) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 114.8(12) . . ?
C66 C65 C68 125.8(13) . . ?
C64 C65 C68 119.1(12) . . ?
C65 C66 C67 125.7(12) . . ?
C65 C66 H66 117.2 . . ?
C67 C66 H66 117.2 . . ?
C66 C67 C62 117.5(12) . . ?
C66 C67 C72 118.7(11) . . ?
C62 C67 C72 123.6(11) . . ?
C65 C68 C70 113.2(11) . . ?
C65 C68 C71 110.7(11) . . ?
C70 C68 C71 107.5(12) . . ?
C65 C68 C69 108.0(11) . . ?
C70 C68 C69 108.4(12) . . ?
C71 C68 C69 109.0(10) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 C74 113.8(11) . . ?
C67 C72 H72A 108.8 . . ?
C74 C72 H72A 108.8 . . ?
C67 C72 H72B 108.8 . . ?
C74 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
O7 C73 C74 120.7(11) . . ?
O7 C73 C78 120.1(11) . . ?
C74 C73 C78 119.2(11) . . ?
C75 C74 C73 120.2(12) . . ?
C75 C74 C72 122.3(11) . . ?
C73 C74 C72 117.4(10) . . ?
C74 C75 C76 123.9(12) . . ?
C74 C75 H75 118.0 . . ?
C76 C75 H75 118.0 . . ?
C75 C76 C77 113.2(11) . . ?
C75 C76 C79 125.2(12) . . ?
C77 C76 C79 121.6(12) . . ?
C78 C77 C76 125.3(12) . . ?
C78 C77 H77 117.4 . . ?
C76 C77 H77 117.4 . . ?
C77 C78 C73 118.1(11) . . ?
C77 C78 C83 125.7(11) . . ?
C73 C78 C83 116.2(10) . . ?
C80 C79 C76 113.8(12) . . ?
C80 C79 C82 108.9(13) . . ?
C76 C79 C82 110.4(12) . . ?
C80 C79 C81 107.1(13) . . ?
C76 C79 C81 107.0(12) . . ?
C82 C79 C81 109.5(13) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C78 113.0(10) . . ?
C85 C83 H83A 109.0 . . ?
C78 C83 H83A 109.0 . . ?
C85 C83 H83B 109.0 . . ?
C78 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C89 C84 O8 133.0(14) . . ?
C89 C84 C85 114.4(13) . . ?
O8 C84 C85 112.6(12) . . ?
C86 C85 C83 123.4(14) . . ?
C86 C85 C84 113.5(13) . . ?
C83 C85 C84 123.1(12) . . ?
C87 C86 C85 130.3(15) . . ?
C87 C86 H86 114.8 . . ?
C85 C86 H86 114.8 . . ?
C86 C87 C88 114.8(15) . . ?
C86 C87 C90 124.8(16) . . ?
C88 C87 C90 120.4(15) . . ?
C89 C88 C87 118.4(14) . . ?
C89 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
C84 C89 C88 128.3(15) . . ?
C84 C89 C94 112.6(13) . . ?
C88 C89 C94 119.0(13) . . ?
C93 C90 C91 112.2(15) . . ?
C93 C90 C87 118.1(17) . . ?
C91 C90 C87 113.7(13) . . ?
C93 C90 C92 100.8(14) . . ?
C91 C90 C92 102.0(15) . . ?
C87 C90 C92 107.8(12) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C52 C94 C89 111.5(9) . . ?
C52 C94 H94A 109.3 . . ?
C89 C94 H94A 109.3 . . ?
C52 C94 H94B 109.3 . . ?
C89 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
O9 C101 C106 119.4(10) . . ?
O9 C101 C102 120.3(11) . . ?
C106 C101 C102 120.2(11) . . ?
C103 C102 C101 119.4(11) . . ?
C103 C102 C144 118.7(10) . . ?
C101 C102 C144 121.8(10) . . ?
C102 C103 C104 121.8(11) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 H103 119.1 . . ?
C105 C104 C103 116.1(11) . . ?
C105 C104 C107 120.6(12) . . ?
C103 C104 C107 123.2(12) . . ?
C106 C105 C104 123.1(12) . . ?
C106 C105 H105 118.5 . . ?
C104 C105 H105 118.5 . . ?
C105 C106 C101 119.2(11) . . ?
C105 C106 C111 121.7(11) . . ?
C101 C106 C111 118.8(11) . . ?
C110 C107 C109 105.9(15) . . ?
C110 C107 C104 108.0(13) . . ?
C109 C107 C104 110.4(13) . . ?
C110 C107 C108 115.1(14) . . ?
C109 C107 C108 107.0(14) . . ?
C104 C107 C108 110.4(11) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11C 109.5 . . ?
C107 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C106 C111 C113 110.8(9) . . ?
C106 C111 H11F 109.5 . . ?
C113 C111 H11F 109.5 . . ?
C106 C111 H11G 109.5 . . ?
C113 C111 H11G 109.5 . . ?
H11F C111 H11G 108.1 . . ?
O10 C112 C117 127.6(15) . . ?
O10 C112 C113 116.3(14) . . ?
C117 C112 C113 116.1(15) . . ?
C114 C113 C112 117.2(15) . . ?
C114 C113 C111 121.2(15) . . ?
C112 C113 C111 121.3(13) . . ?
C115 C114 C113 127.8(17) . . ?
C115 C114 H114 116.1 . . ?
C113 C114 H114 116.1 . . ?
C114 C115 C116 113.5(15) . . ?
C114 C115 C118 126.7(17) . . ?
C116 C115 C118 119.8(17) . . ?
C117 C116 C115 122.6(16) . . ?
C117 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C116 C117 C112 122.8(16) . . ?
C116 C117 C122 116.7(14) . . ?
C112 C117 C122 120.4(14) . . ?
C115 C118 C121 112.8(14) . . ?
C115 C118 C120 108.9(15) . . ?
C121 C118 C120 105.9(18) . . ?
C115 C118 C119 112.8(17) . . ?
C121 C118 C119 109.8(17) . . ?
C120 C118 C119 106.2(18) . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 C124 112.0(10) . . ?
C117 C122 H12G 109.2 . . ?
C124 C122 H12G 109.2 . . ?
C117 C122 H12H 109.2 . . ?
C124 C122 H12H 109.2 . . ?
H12G C122 H12H 107.9 . . ?
O11 C123 C124 124.7(12) . . ?
O11 C123 C128 117.1(12) . . ?
C124 C123 C128 118.1(13) . . ?
C123 C124 C125 123.6(13) . . ?
C123 C124 C122 114.9(13) . . ?
C125 C124 C122 121.5(12) . . ?
C124 C125 C126 119.3(13) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C127 C126 C125 114.3(14) . . ?
C127 C126 C129 125.9(14) . . ?
C125 C126 C129 119.8(13) . . ?
C126 C127 C128 129.2(14) . . ?
C126 C127 H127 115.4 . . ?
C128 C127 H127 115.4 . . ?
C127 C128 C123 115.0(13) . . ?
C127 C128 C133 127.4(12) . . ?
C123 C128 C133 117.5(12) . . ?
C130 C129 C126 116.2(13) . . ?
C130 C129 C132 111.3(14) . . ?
C126 C129 C132 108.1(12) . . ?
C130 C129 C131 107.8(13) . . ?
C126 C129 C131 105.7(13) . . ?
C132 C129 C131 107.3(13) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C128 C133 C135 111.8(10) . . ?
C128 C133 H13J 109.3 . . ?
C135 C133 H13J 109.3 . . ?
C128 C133 H13K 109.3 . . ?
C135 C133 H13K 109.3 . . ?
H13J C133 H13K 107.9 . . ?
O12 C134 C135 119.9(12) . . ?
O12 C134 C139 118.8(12) . . ?
C135 C134 C139 121.3(12) . . ?
C136 C135 C134 116.5(12) . . ?
C136 C135 C133 119.9(12) . . ?
C134 C135 C133 123.0(11) . . ?
C135 C136 C137 125.8(13) . . ?
C135 C136 H136 117.1 . . ?
C137 C136 H136 117.1 . . ?
C138 C137 C136 114.8(11) . . ?
C138 C137 C140 123.8(12) . . ?
C136 C137 C140 121.3(12) . . ?
C139 C138 C137 123.6(12) . . ?
C139 C138 H138 118.2 . . ?
C137 C138 H138 118.2 . . ?
C138 C139 C134 118.1(12) . . ?
C138 C139 C144 119.7(11) . . ?
C134 C139 C144 122.2(11) . . ?
C143 C140 C142 107.9(11) . . ?
C143 C140 C137 111.8(11) . . ?
C142 C140 C137 109.8(11) . . ?
C143 C140 C141 107.2(12) . . ?
C142 C140 C141 110.5(11) . . ?
C137 C140 C141 109.6(10) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C139 C144 C102 113.2(10) . . ?
C139 C144 H14J 108.9 . . ?
C102 C144 H14J 108.9 . . ?
C139 C144 H14K 108.9 . . ?
C102 C144 H14K 108.9 . . ?
H14J C144 H14K 107.7 . . ?
N1 C151 C152 140(3) . . ?
N2 C153 C154 174(2) . . ?
C153 C154 H15D 109.5 . . ?
C153 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
N3 C155 C156 176.2(18) . . ?
C155 C156 H15G 109.5 . . ?
C155 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C155 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
N4 C157 C158 175.2(18) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
N5 C159 C160 173.0(19) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N6 C161 C162 178.2(19) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C151 N1 Sc3 155.2(19) . . ?
C153 N2 Sc3 149.4(13) . . ?
C155 N3 Sc3 171.8(13) . . ?
C1 O1 Sc1 122.0(7) . . ?
C1 O1 Na1 125.4(6) . . ?
Sc1 O1 Na1 100.3(3) . . ?
C12 O2 Sc1 133.3(7) . . ?
C12 O2 Sc4 122.8(7) . . ?
Sc1 O2 Sc4 101.5(3) . . ?
C23 O3 Sc3 138.0(7) . . ?
C23 O3 Sc1 118.4(7) . . ?
Sc3 O3 Sc1 102.0(3) . . ?
C34 O4 Sc1 168.5(8) . . ?
C51 O5 Sc2 134.5(7) . . ?
C51 O5 Sc1 123.2(7) . . ?
Sc2 O5 Sc1 100.8(4) . . ?
C62 O6 Sc3 141.4(7) . . ?
C62 O6 Sc2 116.8(7) . . ?
Sc3 O6 Sc2 99.5(3) . . ?
C73 O7 Sc2 172.0(8) . . ?
C84 O8 Sc2 121.3(6) . . ?
C84 O8 Na1 121.1(7) . . ?
Sc2 O8 Na1 99.6(3) . . ?
C101 O9 Sc4 134.2(7) . . ?
C101 O9 Sc2 122.4(6) . . ?
Sc4 O9 Sc2 100.6(3) . . ?
C112 O10 Sc3 141.7(7) . . ?
C112 O10 Sc4 117.1(6) . . ?
Sc3 O10 Sc4 100.7(4) . . ?
C123 O11 Sc4 171.7(8) . . ?
C134 O12 Sc4 121.0(7) . . ?
C134 O12 Na1 127.1(7) . . ?
Sc4 O12 Na1 100.3(3) . . ?
Sc1 O13 Sc4 110.3(3) . . ?
Sc1 O13 Sc2 108.9(4) . . ?
Sc4 O13 Sc2 109.3(3) . . ?
Sc1 O13 Sc3 109.7(3) . . ?
Sc4 O13 Sc3 110.8(4) . . ?
Sc2 O13 Sc3 107.8(3) . . ?
O4 Sc1 O13 149.1(3) . . ?
O4 Sc1 O2 124.9(3) . . ?
O13 Sc1 O2 74.8(3) . . ?
O4 Sc1 O3 83.7(3) . . ?
O13 Sc1 O3 72.1(3) . . ?
O2 Sc1 O3 89.5(3) . . ?
O4 Sc1 O1 85.2(3) . . ?
O13 Sc1 O1 123.0(3) . . ?
O2 Sc1 O1 84.2(3) . . ?
O3 Sc1 O1 160.9(3) . . ?
O4 Sc1 O5 102.0(3) . . ?
O13 Sc1 O5 73.5(3) . . ?
O2 Sc1 O5 129.1(3) . . ?
O3 Sc1 O5 116.5(3) . . ?
O1 Sc1 O5 81.0(3) . . ?
O4 Sc1 Sc2 136.0(3) . . ?
O13 Sc1 Sc2 35.8(2) . . ?
O2 Sc1 Sc2 99.1(2) . . ?
O3 Sc1 Sc2 98.0(2) . . ?
O1 Sc1 Sc2 100.7(2) . . ?
O5 Sc1 Sc2 38.3(2) . . ?
O4 Sc1 Sc4 161.1(3) . . ?
O13 Sc1 Sc4 34.9(2) . . ?
O2 Sc1 Sc4 40.8(2) . . ?
O3 Sc1 Sc4 83.9(2) . . ?
O1 Sc1 Sc4 102.5(2) . . ?
O5 Sc1 Sc4 96.3(2) . . ?
Sc2 Sc1 Sc4 60.09(7) . . ?
O4 Sc1 Sc3 115.0(2) . . ?
O13 Sc1 Sc3 35.6(2) . . ?
O2 Sc1 Sc3 89.4(2) . . ?
O3 Sc1 Sc3 38.6(2) . . ?
O1 Sc1 Sc3 158.5(2) . . ?
O5 Sc1 Sc3 87.3(2) . . ?
Sc2 Sc1 Sc3 59.99(7) . . ?
Sc4 Sc1 Sc3 60.75(7) . . ?
O4 Sc1 Na1 129.0(3) . . ?
O13 Sc1 Na1 78.6(2) . . ?
O2 Sc1 Na1 67.8(2) . . ?
O3 Sc1 Na1 146.8(2) . . ?
O1 Sc1 Na1 44.5(2) . . ?
O5 Sc1 Na1 67.7(2) . . ?
Sc2 Sc1 Na1 64.08(13) . . ?
Sc4 Sc1 Na1 63.02(13) . . ?
Sc3 Sc1 Na1 114.20(14) . . ?
O7 Sc2 O13 147.7(3) . . ?
O7 Sc2 O5 125.5(3) . . ?
O13 Sc2 O5 75.6(3) . . ?
O7 Sc2 O8 85.6(3) . . ?
O13 Sc2 O8 123.3(3) . . ?
O5 Sc2 O8 85.3(3) . . ?
O7 Sc2 O9 101.8(3) . . ?
O13 Sc2 O9 73.2(3) . . ?
O5 Sc2 O9 128.7(3) . . ?
O8 Sc2 O9 79.2(3) . . ?
O7 Sc2 O6 83.0(3) . . ?
O13 Sc2 O6 73.0(3) . . ?
O5 Sc2 O6 87.4(3) . . ?
O8 Sc2 O6 159.4(3) . . ?
O9 Sc2 O6 119.9(3) . . ?
O7 Sc2 Sc1 160.4(2) . . ?
O13 Sc2 Sc1 35.3(2) . . ?
O5 Sc2 Sc1 40.9(2) . . ?
O8 Sc2 Sc1 104.2(2) . . ?
O9 Sc2 Sc1 96.7(2) . . ?
O6 Sc2 Sc1 82.3(2) . . ?
O7 Sc2 Sc4 135.8(3) . . ?
O13 Sc2 Sc4 35.1(2) . . ?
O5 Sc2 Sc4 98.7(2) . . ?
O8 Sc2 Sc4 100.1(2) . . ?
O9 Sc2 Sc4 38.70(19) . . ?
O6 Sc2 Sc4 100.1(2) . . ?
Sc1 Sc2 Sc4 60.07(7) . . ?
O7 Sc2 Sc3 113.3(2) . . ?
O13 Sc2 Sc3 36.3(2) . . ?
O5 Sc2 Sc3 89.7(2) . . ?
O8 Sc2 Sc3 159.4(2) . . ?
O9 Sc2 Sc3 88.5(2) . . ?
O6 Sc2 Sc3 39.3(2) . . ?
Sc1 Sc2 Sc3 60.57(7) . . ?
Sc4 Sc2 Sc3 60.94(7) . . ?
O7 Sc2 Na1 130.4(3) . . ?
O13 Sc2 Na1 77.9(2) . . ?
O5 Sc2 Na1 67.9(2) . . ?
O8 Sc2 Na1 45.6(2) . . ?
O9 Sc2 Na1 66.4(2) . . ?
O6 Sc2 Na1 145.8(2) . . ?
Sc1 Sc2 Na1 63.55(12) . . ?
Sc4 Sc2 Na1 62.82(13) . . ?
Sc3 Sc2 Na1 114.24(13) . . ?
O13 Sc3 O10 72.7(3) . . ?
O13 Sc3 O3 71.9(3) . . ?
O10 Sc3 O3 115.1(3) . . ?
O13 Sc3 O6 74.2(3) . . ?
O10 Sc3 O6 111.0(3) . . ?
O3 Sc3 O6 109.1(3) . . ?
O13 Sc3 N1 130.8(3) . . ?
O10 Sc3 N1 84.0(3) . . ?
O3 Sc3 N1 80.5(3) . . ?
O6 Sc3 N1 154.7(3) . . ?
O13 Sc3 N2 134.0(3) . . ?
O10 Sc3 N2 78.7(3) . . ?
O3 Sc3 N2 154.1(3) . . ?
O6 Sc3 N2 83.7(3) . . ?
N1 Sc3 N2 79.3(3) . . ?
O13 Sc3 N3 133.7(4) . . ?
O10 Sc3 N3 153.4(4) . . ?
O3 Sc3 N3 81.9(3) . . ?
O6 Sc3 N3 79.5(3) . . ?
N1 Sc3 N3 78.8(4) . . ?
N2 Sc3 N3 78.4(4) . . ?
O13 Sc3 Sc2 35.82(19) . . ?
O10 Sc3 Sc2 81.6(2) . . ?
O3 Sc3 Sc2 98.3(2) . . ?
O6 Sc3 Sc2 41.12(19) . . ?
N1 Sc3 Sc2 163.4(2) . . ?
N2 Sc3 Sc2 105.6(3) . . ?
N3 Sc3 Sc2 117.5(3) . . ?
O13 Sc3 Sc1 34.64(19) . . ?
O10 Sc3 Sc1 100.4(2) . . ?
O3 Sc3 Sc1 39.4(2) . . ?
O6 Sc3 Sc1 82.5(2) . . ?
N1 Sc3 Sc1 115.8(2) . . ?
N2 Sc3 Sc1 164.8(3) . . ?
N3 Sc3 Sc1 105.3(3) . . ?
Sc2 Sc3 Sc1 59.45(7) . . ?
O13 Sc3 Sc4 34.1(2) . . ?
O10 Sc3 Sc4 41.3(2) . . ?
O3 Sc3 Sc4 83.15(19) . . ?
O6 Sc3 Sc4 100.3(2) . . ?
N1 Sc3 Sc4 104.1(2) . . ?
N2 Sc3 Sc4 117.5(3) . . ?
N3 Sc3 Sc4 164.1(3) . . ?
Sc2 Sc3 Sc4 59.39(7) . . ?
Sc1 Sc3 Sc4 59.19(7) . . ?
O11 Sc4 O13 140.9(3) . . ?
O11 Sc4 O9 132.5(4) . . ?
O13 Sc4 O9 75.6(3) . . ?
O11 Sc4 O12 88.8(3) . . ?
O13 Sc4 O12 124.6(3) . . ?
O9 Sc4 O12 85.3(3) . . ?
O11 Sc4 O2 96.9(4) . . ?
O13 Sc4 O2 71.7(3) . . ?
O9 Sc4 O2 128.5(3) . . ?
O12 Sc4 O2 82.0(3) . . ?
O11 Sc4 O10 83.8(3) . . ?
O13 Sc4 O10 70.4(3) . . ?
O9 Sc4 O10 85.7(3) . . ?
O12 Sc4 O10 159.6(3) . . ?
O2 Sc4 O10 117.8(3) . . ?
O11 Sc4 Sc1 128.9(3) . . ?
O13 Sc4 Sc1 34.9(2) . . ?
O9 Sc4 Sc1 98.4(2) . . ?
O12 Sc4 Sc1 101.5(2) . . ?
O2 Sc4 Sc1 37.7(2) . . ?
O10 Sc4 Sc1 97.9(2) . . ?
O11 Sc4 Sc2 162.6(3) . . ?
O13 Sc4 Sc2 35.6(2) . . ?
O9 Sc4 Sc2 40.7(2) . . ?
O12 Sc4 Sc2 104.7(2) . . ?
O2 Sc4 Sc2 95.8(2) . . ?
O10 Sc4 Sc2 79.8(2) . . ?
Sc1 Sc4 Sc2 59.84(7) . . ?
O11 Sc4 Sc3 109.3(2) . . ?
O13 Sc4 Sc3 35.1(2) . . ?
O9 Sc4 Sc3 88.84(19) . . ?
O12 Sc4 Sc3 159.6(3) . . ?
O2 Sc4 Sc3 86.52(19) . . ?
O10 Sc4 Sc3 38.0(2) . . ?
Sc1 Sc4 Sc3 60.06(7) . . ?
Sc2 Sc4 Sc3 59.68(7) . . ?
O11 Sc4 Na1 131.9(3) . . ?
O13 Sc4 Na1 79.4(3) . . ?
O9 Sc4 Na1 68.0(2) . . ?
O12 Sc4 Na1 45.3(3) . . ?
O2 Sc4 Na1 67.7(2) . . ?
O10 Sc4 Na1 144.2(3) . . ?
Sc1 Sc4 Na1 64.08(13) . . ?
Sc2 Sc4 Na1 64.41(13) . . ?
Sc3 Sc4 Na1 114.52(15) . . ?
N7 Na1 O1 105.6(6) . . ?
N7 Na1 O12 131.9(7) . . ?
O1 Na1 O12 104.3(3) . . ?
N7 Na1 O8 104.2(6) . . ?
O1 Na1 O8 104.4(3) . . ?
O12 Na1 O8 103.6(3) . . ?
N7 Na1 Sc4 166.1(6) . . ?
O1 Na1 Sc4 84.5(3) . . ?
O12 Na1 Sc4 34.43(17) . . ?
O8 Na1 Sc4 81.8(3) . . ?
N7 Na1 Sc1 139.3(6) . . ?
O1 Na1 Sc1 35.17(19) . . ?
O12 Na1 Sc1 81.9(2) . . ?
O8 Na1 Sc1 83.9(2) . . ?
Sc4 Na1 Sc1 52.89(12) . . ?
N7 Na1 Sc2 136.8(6) . . ?
O1 Na1 Sc2 82.0(2) . . ?
O12 Na1 Sc2 83.8(2) . . ?
O8 Na1 Sc2 34.84(19) . . ?
Sc4 Na1 Sc2 52.77(12) . . ?
Sc1 Na1 Sc2 52.37(11) . . ?
C163 N7 Na1 128(2) . . ?
N7 C163 C164 140(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.9(11) . . . . ?
C6 C1 C2 C3 5.2(19) . . . . ?
O1 C1 C2 C44 -3.4(19) . . . . ?
C6 C1 C2 C44 -176.1(11) . . . . ?
C1 C2 C3 C4 -1.1(19) . . . . ?
C44 C2 C3 C4 -180.0(11) . . . . ?
C2 C3 C4 C5 -1.3(19) . . . . ?
C2 C3 C4 C7 -178.6(12) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C7 C4 C5 C6 176.8(12) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
C4 C5 C6 C11 -171.5(12) . . . . ?
O1 C1 C6 C5 -179.5(10) . . . . ?
C2 C1 C6 C5 -6.7(18) . . . . ?
O1 C1 C6 C11 -3.7(18) . . . . ?
C2 C1 C6 C11 169.1(11) . . . . ?
C5 C4 C7 C10 -5.7(18) . . . . ?
C3 C4 C7 C10 171.5(12) . . . . ?
C5 C4 C7 C8 -126.4(14) . . . . ?
C3 C4 C7 C8 50.8(17) . . . . ?
C5 C4 C7 C9 117.0(14) . . . . ?
C3 C4 C7 C9 -65.8(14) . . . . ?
C5 C6 C11 C13 79.4(13) . . . . ?
C1 C6 C11 C13 -96.3(14) . . . . ?
O2 C12 C13 C14 -178.7(11) . . . . ?
C17 C12 C13 C14 -0.7(18) . . . . ?
O2 C12 C13 C11 9.0(18) . . . . ?
C17 C12 C13 C11 -173.0(11) . . . . ?
C6 C11 C13 C12 85.5(14) . . . . ?
C6 C11 C13 C14 -86.8(13) . . . . ?
C12 C13 C14 C15 2.7(19) . . . . ?
C11 C13 C14 C15 175.2(12) . . . . ?
C13 C14 C15 C16 -4(2) . . . . ?
C13 C14 C15 C18 -178.5(13) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C18 C15 C16 C17 178.2(13) . . . . ?
O2 C12 C17 C16 178.4(10) . . . . ?
C13 C12 C17 C16 0.3(18) . . . . ?
O2 C12 C17 C22 -6.6(18) . . . . ?
C13 C12 C17 C22 175.3(11) . . . . ?
C15 C16 C17 C12 -1.9(19) . . . . ?
C15 C16 C17 C22 -177.1(12) . . . . ?
C16 C15 C18 C21 60(2) . . . . ?
C14 C15 C18 C21 -125.7(18) . . . . ?
C16 C15 C18 C19 -54(2) . . . . ?
C14 C15 C18 C19 120.3(16) . . . . ?
C16 C15 C18 C20 -169.0(15) . . . . ?
C14 C15 C18 C20 5(2) . . . . ?
C12 C17 C22 C24 -90.4(15) . . . . ?
C16 C17 C22 C24 84.5(15) . . . . ?
O3 C23 C24 C25 -174.4(10) . . . . ?
C28 C23 C24 C25 2.9(17) . . . . ?
O3 C23 C24 C22 12.4(17) . . . . ?
C28 C23 C24 C22 -170.2(11) . . . . ?
C17 C22 C24 C25 -77.6(15) . . . . ?
C17 C22 C24 C23 95.4(14) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C22 C24 C25 C26 175.5(12) . . . . ?
C24 C25 C26 C27 -8(2) . . . . ?
C24 C25 C26 C29 177.4(13) . . . . ?
C25 C26 C27 C28 9.8(19) . . . . ?
C29 C26 C27 C28 -176.1(12) . . . . ?
O3 C23 C28 C27 175.8(11) . . . . ?
C24 C23 C28 C27 -1.3(18) . . . . ?
O3 C23 C28 C33 -8.2(18) . . . . ?
C24 C23 C28 C33 174.8(10) . . . . ?
C26 C27 C28 C23 -5.3(19) . . . . ?
C26 C27 C28 C33 178.5(11) . . . . ?
C25 C26 C29 C30 64.2(19) . . . . ?
C27 C26 C29 C30 -109.7(16) . . . . ?
C25 C26 C29 C32 -172.4(13) . . . . ?
C27 C26 C29 C32 14(2) . . . . ?
C25 C26 C29 C31 -52.1(18) . . . . ?
C27 C26 C29 C31 134.1(15) . . . . ?
C23 C28 C33 C35 -97.4(13) . . . . ?
C27 C28 C33 C35 78.8(14) . . . . ?
O4 C34 C35 C36 178.2(11) . . . . ?
C39 C34 C35 C36 -4.9(19) . . . . ?
O4 C34 C35 C33 -1.8(18) . . . . ?
C39 C34 C35 C33 175.1(12) . . . . ?
C28 C33 C35 C34 64.2(15) . . . . ?
C28 C33 C35 C36 -115.8(13) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C33 C35 C36 C37 -177.9(13) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C35 C36 C37 C40 179.3(14) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C40 C37 C38 C39 178.6(13) . . . . ?
C37 C38 C39 C34 1.4(19) . . . . ?
C37 C38 C39 C44 176.4(12) . . . . ?
O4 C34 C39 C38 -179.8(10) . . . . ?
C35 C34 C39 C38 3.1(19) . . . . ?
O4 C34 C39 C44 5.2(18) . . . . ?
C35 C34 C39 C44 -171.8(11) . . . . ?
C36 C37 C40 C41 -124.3(17) . . . . ?
C38 C37 C40 C41 53.0(18) . . . . ?
C36 C37 C40 C42 -4(2) . . . . ?
C38 C37 C40 C42 173.8(13) . . . . ?
C36 C37 C40 C43 113.1(16) . . . . ?
C38 C37 C40 C43 -69.6(18) . . . . ?
C38 C39 C44 C2 117.3(13) . . . . ?
C34 C39 C44 C2 -68.0(15) . . . . ?
C1 C2 C44 C39 106.0(14) . . . . ?
C3 C2 C44 C39 -75.2(14) . . . . ?
O5 C51 C52 C53 -173.1(12) . . . . ?
C56 C51 C52 C53 3.9(19) . . . . ?
O5 C51 C52 C94 8.4(19) . . . . ?
C56 C51 C52 C94 -174.6(10) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C94 C52 C53 C54 177.8(13) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C52 C53 C54 C57 -178.6(17) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C57 C54 C55 C56 178.2(17) . . . . ?
C54 C55 C56 C51 2(2) . . . . ?
C54 C55 C56 C61 -173.3(13) . . . . ?
O5 C51 C56 C55 173.1(11) . . . . ?
C52 C51 C56 C55 -4.2(18) . . . . ?
O5 C51 C56 C61 -12.0(17) . . . . ?
C52 C51 C56 C61 170.7(11) . . . . ?
C53 C54 C57 C58 52(3) . . . . ?
C55 C54 C57 C58 -125(2) . . . . ?
C53 C54 C57 C60 176(2) . . . . ?
C55 C54 C57 C60 0(3) . . . . ?
C53 C54 C57 C59 -64(3) . . . . ?
C55 C54 C57 C59 119(2) . . . . ?
C55 C56 C61 C63 91.1(15) . . . . ?
C51 C56 C61 C63 -83.6(15) . . . . ?
O6 C62 C63 C64 -177.5(11) . . . . ?
C67 C62 C63 C64 1.7(19) . . . . ?
O6 C62 C63 C61 7.5(19) . . . . ?
C67 C62 C63 C61 -173.2(11) . . . . ?
C56 C61 C63 C62 101.0(15) . . . . ?
C56 C61 C63 C64 -74.4(14) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C61 C63 C64 C65 174.6(11) . . . . ?
C63 C64 C65 C66 -2.1(18) . . . . ?
C63 C64 C65 C68 -176.0(12) . . . . ?
C64 C65 C66 C67 4(2) . . . . ?
C68 C65 C66 C67 177.5(12) . . . . ?
C65 C66 C67 C62 -3(2) . . . . ?
C65 C66 C67 C72 -178.9(12) . . . . ?
O6 C62 C67 C66 179.3(11) . . . . ?
C63 C62 C67 C66 0.0(17) . . . . ?
O6 C62 C67 C72 -5.2(18) . . . . ?
C63 C62 C67 C72 175.6(11) . . . . ?
C66 C65 C68 C70 -121.4(15) . . . . ?
C64 C65 C68 C70 51.8(16) . . . . ?
C66 C65 C68 C71 -0.7(19) . . . . ?
C64 C65 C68 C71 172.5(11) . . . . ?
C66 C65 C68 C69 118.6(14) . . . . ?
C64 C65 C68 C69 -68.3(15) . . . . ?
C66 C67 C72 C74 74.0(13) . . . . ?
C62 C67 C72 C74 -101.5(13) . . . . ?
O7 C73 C74 C75 178.7(12) . . . . ?
C78 C73 C74 C75 -2.2(19) . . . . ?
O7 C73 C74 C72 -4.8(17) . . . . ?
C78 C73 C74 C72 174.3(11) . . . . ?
C67 C72 C74 C75 -115.2(13) . . . . ?
C67 C72 C74 C73 68.4(14) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C72 C74 C75 C76 -178.0(12) . . . . ?
C74 C75 C76 C77 4(2) . . . . ?
C74 C75 C76 C79 -175.7(14) . . . . ?
C75 C76 C77 C78 -3(2) . . . . ?
C79 C76 C77 C78 176.7(13) . . . . ?
C76 C77 C78 C73 0(2) . . . . ?
C76 C77 C78 C83 178.1(12) . . . . ?
O7 C73 C78 C77 -177.8(12) . . . . ?
C74 C73 C78 C77 3.2(18) . . . . ?
O7 C73 C78 C83 3.6(17) . . . . ?
C74 C73 C78 C83 -175.5(11) . . . . ?
C75 C76 C79 C80 -4(2) . . . . ?
C77 C76 C79 C80 176.3(13) . . . . ?
C75 C76 C79 C82 -126.8(15) . . . . ?
C77 C76 C79 C82 53.5(19) . . . . ?
C75 C76 C79 C81 114.2(15) . . . . ?
C77 C76 C79 C81 -65.6(17) . . . . ?
C77 C78 C83 C85 108.2(15) . . . . ?
C73 C78 C83 C85 -73.3(15) . . . . ?
C78 C83 C85 C86 -71.8(14) . . . . ?
C78 C83 C85 C84 108.8(12) . . . . ?
C89 C84 C85 C86 1.6(14) . . . . ?
O8 C84 C85 C86 -179.2(9) . . . . ?
C89 C84 C85 C83 -179.0(10) . . . . ?
O8 C84 C85 C83 0.2(15) . . . . ?
C83 C85 C86 C87 -177.0(12) . . . . ?
C84 C85 C86 C87 2.4(18) . . . . ?
C85 C86 C87 C88 -3.7(19) . . . . ?
C85 C86 C87 C90 175.6(12) . . . . ?
C86 C87 C88 C89 1.0(17) . . . . ?
C90 C87 C88 C89 -178.3(11) . . . . ?
O8 C84 C89 C88 176.7(11) . . . . ?
C85 C84 C89 C88 -4.3(17) . . . . ?
O8 C84 C89 C94 -7.6(17) . . . . ?
C85 C84 C89 C94 171.3(9) . . . . ?
C87 C88 C89 C84 3.2(19) . . . . ?
C87 C88 C89 C94 -172.3(10) . . . . ?
C86 C87 C90 C93 -171.1(16) . . . . ?
C88 C87 C90 C93 8(2) . . . . ?
C86 C87 C90 C91 54.3(19) . . . . ?
C88 C87 C90 C91 -126.4(15) . . . . ?
C86 C87 C90 C92 -57.9(17) . . . . ?
C88 C87 C90 C92 121.3(15) . . . . ?
C51 C52 C94 C89 87.8(14) . . . . ?
C53 C52 C94 C89 -90.8(14) . . . . ?
C84 C89 C94 C52 -95.9(13) . . . . ?
C88 C89 C94 C52 80.3(14) . . . . ?
O9 C101 C102 C103 -175.0(11) . . . . ?
C106 C101 C102 C103 1.1(18) . . . . ?
O9 C101 C102 C144 9.8(18) . . . . ?
C106 C101 C102 C144 -174.1(11) . . . . ?
C101 C102 C103 C104 2.7(19) . . . . ?
C144 C102 C103 C104 178.0(12) . . . . ?
C102 C103 C104 C105 -5.1(19) . . . . ?
C102 C103 C104 C107 177.5(14) . . . . ?
C103 C104 C105 C106 4(2) . . . . ?
C107 C104 C105 C106 -178.6(14) . . . . ?
C104 C105 C106 C101 0(2) . . . . ?
C104 C105 C106 C111 -174.3(12) . . . . ?
O9 C101 C106 C105 173.9(11) . . . . ?
C102 C101 C106 C105 -2.2(19) . . . . ?
O9 C101 C106 C111 -12.0(17) . . . . ?
C102 C101 C106 C111 171.8(11) . . . . ?
C105 C104 C107 C110 70(2) . . . . ?
C103 C104 C107 C110 -112.4(17) . . . . ?
C105 C104 C107 C109 -45.0(19) . . . . ?
C103 C104 C107 C109 132.2(15) . . . . ?
C105 C104 C107 C108 -163.1(13) . . . . ?
C103 C104 C107 C108 14(2) . . . . ?
C105 C106 C111 C113 86.7(15) . . . . ?
C101 C106 C111 C113 -87.2(15) . . . . ?
O10 C112 C113 C114 -179.0(10) . . . . ?
C117 C112 C113 C114 2.0(17) . . . . ?
O10 C112 C113 C111 6.7(16) . . . . ?
C117 C112 C113 C111 -172.3(10) . . . . ?
C106 C111 C113 C114 -70.6(14) . . . . ?
C106 C111 C113 C112 103.5(13) . . . . ?
C112 C113 C114 C115 0.0(19) . . . . ?
C111 C113 C114 C115 174.4(12) . . . . ?
C113 C114 C115 C116 -2(2) . . . . ?
C113 C114 C115 C118 179.7(13) . . . . ?
C114 C115 C116 C117 1.0(19) . . . . ?
C118 C115 C116 C117 179.9(12) . . . . ?
C115 C116 C117 C112 1(2) . . . . ?
C115 C116 C117 C122 -174.9(11) . . . . ?
O10 C112 C117 C116 178.6(11) . . . . ?
C113 C112 C117 C116 -2.6(18) . . . . ?
O10 C112 C117 C122 -5.5(19) . . . . ?
C113 C112 C117 C122 173.3(10) . . . . ?
C114 C115 C118 C121 131.6(18) . . . . ?
C116 C115 C118 C121 -47(2) . . . . ?
C114 C115 C118 C120 -111(2) . . . . ?
C116 C115 C118 C120 70(2) . . . . ?
C114 C115 C118 C119 7(2) . . . . ?
C116 C115 C118 C119 -172.3(17) . . . . ?
C116 C117 C122 C124 74.6(15) . . . . ?
C112 C117 C122 C124 -101.5(14) . . . . ?
O11 C123 C124 C125 170.1(12) . . . . ?
C128 C123 C124 C125 -8(2) . . . . ?
O11 C123 C124 C122 -6.7(19) . . . . ?
C128 C123 C124 C122 175.6(10) . . . . ?
C117 C122 C124 C123 77.8(15) . . . . ?
C117 C122 C124 C125 -99.1(15) . . . . ?
C123 C124 C125 C126 4(2) . . . . ?
C122 C124 C125 C126 -179.8(12) . . . . ?
C124 C125 C126 C127 1.4(19) . . . . ?
C124 C125 C126 C129 -177.8(13) . . . . ?
C125 C126 C127 C128 -2(2) . . . . ?
C129 C126 C127 C128 177.0(14) . . . . ?
C126 C127 C128 C123 -2(2) . . . . ?
C126 C127 C128 C133 -177.5(13) . . . . ?
O11 C123 C128 C127 -171.4(11) . . . . ?
C124 C123 C128 C127 6.5(17) . . . . ?
O11 C123 C128 C133 4.8(16) . . . . ?
C124 C123 C128 C133 -177.3(11) . . . . ?
C127 C126 C129 C130 -171.5(14) . . . . ?
C125 C126 C129 C130 8(2) . . . . ?
C127 C126 C129 C132 -46(2) . . . . ?
C125 C126 C129 C132 133.5(14) . . . . ?
C127 C126 C129 C131 68.9(18) . . . . ?
C125 C126 C129 C131 -111.9(15) . . . . ?
C127 C128 C133 C135 92.2(15) . . . . ?
C123 C128 C133 C135 -83.5(13) . . . . ?
O12 C134 C135 C136 -176.8(10) . . . . ?
C139 C134 C135 C136 1.1(18) . . . . ?
O12 C134 C135 C133 11.5(18) . . . . ?
C139 C134 C135 C133 -170.5(11) . . . . ?
C128 C133 C135 C136 -69.7(14) . . . . ?
C128 C133 C135 C134 101.7(14) . . . . ?
C134 C135 C136 C137 -1.7(19) . . . . ?
C133 C135 C136 C137 170.2(11) . . . . ?
C135 C136 C137 C138 1.9(18) . . . . ?
C135 C136 C137 C140 178.1(11) . . . . ?
C136 C137 C138 C139 -1.6(18) . . . . ?
C140 C137 C138 C139 -177.6(11) . . . . ?
C137 C138 C139 C134 1.1(18) . . . . ?
C137 C138 C139 C144 -176.8(11) . . . . ?
O12 C134 C139 C138 177.1(10) . . . . ?
C135 C134 C139 C138 -0.9(18) . . . . ?
O12 C134 C139 C144 -5.0(17) . . . . ?
C135 C134 C139 C144 177.0(11) . . . . ?
C138 C137 C140 C143 -12.9(18) . . . . ?
C136 C137 C140 C143 171.3(12) . . . . ?
C138 C137 C140 C142 106.8(14) . . . . ?
C136 C137 C140 C142 -69.0(16) . . . . ?
C138 C137 C140 C141 -131.6(13) . . . . ?
C136 C137 C140 C141 52.5(15) . . . . ?
C138 C139 C144 C102 81.8(13) . . . . ?
C134 C139 C144 C102 -96.0(13) . . . . ?
C103 C102 C144 C139 -91.5(14) . . . . ?
C101 C102 C144 C139 83.8(14) . . . . ?
C152 C151 N1 Sc3 -49(9) . . . . ?
C2 C1 O1 Sc1 -80.2(14) . . . . ?
C6 C1 O1 Sc1 92.5(11) . . . . ?
C2 C1 O1 Na1 145.0(9) . . . . ?
C6 C1 O1 Na1 -42.3(15) . . . . ?
C13 C12 O2 Sc1 -93.5(13) . . . . ?
C17 C12 O2 Sc1 88.4(14) . . . . ?
C13 C12 O2 Sc4 107.6(12) . . . . ?
C17 C12 O2 Sc4 -70.5(12) . . . . ?
C28 C23 O3 Sc3 -108.2(14) . . . . ?
C24 C23 O3 Sc3 68.9(14) . . . . ?
C28 C23 O3 Sc1 89.6(12) . . . . ?
C24 C23 O3 Sc1 -93.3(11) . . . . ?
C35 C34 O4 Sc1 88(4) . . . . ?
C39 C34 O4 Sc1 -89(4) . . . . ?
C52 C51 O5 Sc2 -88.3(14) . . . . ?
C56 C51 O5 Sc2 94.7(12) . . . . ?
C52 C51 O5 Sc1 108.9(13) . . . . ?
C56 C51 O5 Sc1 -68.1(12) . . . . ?
C63 C62 O6 Sc3 68.6(18) . . . . ?
C67 C62 O6 Sc3 -110.6(12) . . . . ?
C63 C62 O6 Sc2 -90.2(12) . . . . ?
C67 C62 O6 Sc2 90.6(11) . . . . ?
C89 C84 O8 Sc2 92.2(13) . . . . ?
C85 C84 O8 Sc2 -86.8(10) . . . . ?
C89 C84 O8 Na1 -34.3(16) . . . . ?
C85 C84 O8 Na1 146.8(7) . . . . ?
C106 C101 O9 Sc4 94.4(12) . . . . ?
C102 C101 O9 Sc4 -89.5(13) . . . . ?
C106 C101 O9 Sc2 -62.9(13) . . . . ?
C102 C101 O9 Sc2 113.3(10) . . . . ?
C117 C112 O10 Sc3 -105.0(15) . . . . ?
C113 C112 O10 Sc3 76.2(17) . . . . ?
C117 C112 O10 Sc4 85.9(14) . . . . ?
C113 C112 O10 Sc4 -93.0(10) . . . . ?
C135 C134 O12 Sc4 -86.6(12) . . . . ?
C139 C134 O12 Sc4 95.5(12) . . . . ?
C135 C134 O12 Na1 137.8(10) . . . . ?
C139 C134 O12 Na1 -40.2(14) . . . . ?
Na1 N7 C163 C164 175(3) . . . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.095



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2050788'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_vrf_PLAT201_6                   
;
RESPONSE: The small-scale disorder in the ligand was modelled 
using isotropic displacement parameters.     
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C282 H338 N10 O32 Sc9'
_chemical_formula_weight         4784.24

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.2622(14)
_cell_length_b                   21.2546(9)
_cell_length_c                   37.6585(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.414(4)
_cell_angle_gamma                90
_cell_volume                     28610(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10366
_cell_measurement_theta_min      1.876
_cell_measurement_theta_max      24.859

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             10180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            115121
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25275
_reflns_number_gt                19240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;The compound crystallises within a huge unit cell (volume ~28600Ã?) 
with a massive asymmetric unit and Z=8 in space group C2/c. 
Structural formula is about (calix-4-H2)6Sc9(OH)8(MeCN)4.11MeCN. 
It is not clear from the diffraction data exactly how many of the 
hydroxide anions should be formulated as oxide. 
The cluster is centrosymmetric and contains a central core of four ScO6 
distorted octahedra and two distorted ScO5N octahedral that share edges. 
These are capped by further ScO6 distorted octahedra that share corners
 with the other six. 

There are further Sc ions surrounding this block that are partially 
occupied and have a coordination number four. 
(The refinement is not better if these sites are occupied by lithium) 
The cluster is surrounded by six calix-4 molecules four of which are 
completely deprotonated and the oxygen atoms coordinate to the Sc ions; 
the other two have a single proton only and coordinate through the 
oxygen atoms. To emphasise the structure one might formulate this as 
[(calix-4)6Sc(OH)8]Sc1(MeCN)4.11MeCN where the cluster is enclosed in 
square brackets. The coordination about the Sc is completed by MeCN. 
There is further ordered MeCn that is not bound to Sc and other disordered 
solvent. The structure refinement was completed using the SQUEEZE 
routine within PLATON to model disordered solvent. This gives the 
11MeCN per formula unit. 7 of these are ordered and 4 of these disordered. 

Small scale disorder treated conservatively using standard procedures 
involving isotropic displacement parameters for split atoms. 

It is very difficult to model acetonitrile without the use of a small
amount of damping in the very final stages of refinement 
to help the position of the hydrogen atoms to converge.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+129.7907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25275
_refine_ls_number_parameters     1420
_refine_ls_number_restraints     1225
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.2054
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77957(10) 0.53288(17) 0.59144(11) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.78600(11) 0.54031(18) 0.63008(11) 0.0253(9) Uani 1 1 d . . . . .
C3 C 0.80530(12) 0.49315(19) 0.65311(12) 0.0336(10) Uani 1 1 d . . . . .
H3 H 0.809031 0.497199 0.679021 0.040 Uiso 1 1 calc R U . . .
C4 C 0.81943(13) 0.4403(2) 0.64007(14) 0.0414(11) Uani 1 1 d . . . . .
C5 C 0.81356(12) 0.43613(19) 0.60234(13) 0.0350(10) Uani 1 1 d . . . . .
H5 H 0.823263 0.400599 0.592826 0.042 Uiso 1 1 calc R U . . .
C6 C 0.79430(11) 0.48095(17) 0.57757(12) 0.0265(9) Uani 1 1 d . . . . .
C7 C 0.83961(15) 0.3877(2) 0.66630(15) 0.0578(16) Uani 1 1 d D . . . .
C8D C 0.8555(2) 0.4119(4) 0.7062(2) 0.0448(7) Uiso 0.591(5) 1 d D U P A 1
H8D1 H 0.871792 0.448198 0.706316 0.067 Uiso 0.591(5) 1 calc R U P A 1
H8D2 H 0.834920 0.424521 0.716070 0.067 Uiso 0.591(5) 1 calc R U P A 1
H8D3 H 0.870048 0.378427 0.721716 0.067 Uiso 0.591(5) 1 calc R U P A 1
C9D C 0.8152(2) 0.3340(4) 0.6631(2) 0.0448(7) Uiso 0.591(5) 1 d D U P A 1
H9D1 H 0.828168 0.300686 0.679863 0.067 Uiso 0.591(5) 1 calc R U P A 1
H9D2 H 0.792603 0.346421 0.669778 0.067 Uiso 0.591(5) 1 calc R U P A 1
H9D3 H 0.808239 0.318479 0.637586 0.067 Uiso 0.591(5) 1 calc R U P A 1
C10D C 0.8759(2) 0.3667(4) 0.6546(2) 0.0448(7) Uiso 0.591(5) 1 d D U P A 1
H10A H 0.892790 0.402718 0.656644 0.067 Uiso 0.591(5) 1 calc R U P A 1
H10B H 0.888858 0.332924 0.671046 0.067 Uiso 0.591(5) 1 calc R U P A 1
H10C H 0.868409 0.351468 0.629001 0.067 Uiso 0.591(5) 1 calc R U P A 1
C8E C 0.8697(3) 0.4158(6) 0.6986(3) 0.0448(7) Uiso 0.409(5) 1 d D U P A 2
H8E1 H 0.859059 0.450655 0.709316 0.067 Uiso 0.409(5) 1 calc R U P A 2
H8E2 H 0.879042 0.383429 0.717451 0.067 Uiso 0.409(5) 1 calc R U P A 2
H8E3 H 0.890377 0.431442 0.689704 0.067 Uiso 0.409(5) 1 calc R U P A 2
C9E C 0.8075(3) 0.3601(6) 0.6838(3) 0.0448(7) Uiso 0.409(5) 1 d D U P A 2
H9E1 H 0.797792 0.394279 0.696012 0.067 Uiso 0.409(5) 1 calc R U P A 2
H9E2 H 0.787006 0.342276 0.664020 0.067 Uiso 0.409(5) 1 calc R U P A 2
H9E3 H 0.818282 0.327334 0.701981 0.067 Uiso 0.409(5) 1 calc R U P A 2
C10E C 0.8531(3) 0.3350(5) 0.6485(3) 0.0448(7) Uiso 0.409(5) 1 d D U P A 2
H10D H 0.832611 0.318938 0.628022 0.067 Uiso 0.409(5) 1 calc R U P A 2
H10E H 0.873551 0.349402 0.638855 0.067 Uiso 0.409(5) 1 calc R U P A 2
H10F H 0.862216 0.301388 0.666602 0.067 Uiso 0.409(5) 1 calc R U P A 2
C11 C 0.79234(11) 0.47315(18) 0.53684(11) 0.0285(9) Uani 1 1 d . . . . .
H11A H 0.785631 0.429114 0.529232 0.034 Uiso 1 1 calc R U . . .
H11B H 0.772487 0.500819 0.521699 0.034 Uiso 1 1 calc R U . . .
C12 C 0.83669(11) 0.55185(18) 0.52224(11) 0.0258(9) Uani 1 1 d . . . . .
C13 C 0.82925(11) 0.48932(18) 0.52964(11) 0.0281(9) Uani 1 1 d . . . . .
C14 C 0.85683(12) 0.44463(19) 0.53128(13) 0.0351(10) Uani 1 1 d . . . . .
H14 H 0.851884 0.401951 0.535732 0.042 Uiso 1 1 calc R U . . .
C15 C 0.89157(12) 0.4603(2) 0.52660(13) 0.0375(11) Uani 1 1 d . . . . .
C16 C 0.89860(11) 0.5231(2) 0.52139(12) 0.0328(10) Uani 1 1 d . . . . .
H16 H 0.922400 0.534793 0.518945 0.039 Uiso 1 1 calc R U . . .
C17 C 0.87193(11) 0.56973(19) 0.51964(11) 0.0273(9) Uani 1 1 d . . . . .
C18 C 0.92087(13) 0.4086(2) 0.52845(16) 0.0493(13) Uani 1 1 d . . . . .
C19 C 0.9339(2) 0.3836(3) 0.56753(18) 0.091(2) Uani 1 1 d . . . . .
H19A H 0.912328 0.367726 0.574879 0.137 Uiso 1 1 calc R U . . .
H19B H 0.951794 0.349348 0.568735 0.137 Uiso 1 1 calc R U . . .
H19C H 0.945943 0.417459 0.584340 0.137 Uiso 1 1 calc R U . . .
C20 C 0.90401(16) 0.3557(2) 0.50186(17) 0.0613(17) Uani 1 1 d . . . . .
H20A H 0.895639 0.372298 0.476571 0.092 Uiso 1 1 calc R U . . .
H20B H 0.922885 0.322994 0.503234 0.092 Uiso 1 1 calc R U . . .
H20C H 0.882619 0.337709 0.508596 0.092 Uiso 1 1 calc R U . . .
C21 C 0.95412(18) 0.4330(3) 0.5171(3) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.945696 0.449274 0.491786 0.159 Uiso 1 1 calc R U . . .
H21B H 0.966182 0.466900 0.533968 0.159 Uiso 1 1 calc R U . . .
H21C H 0.972033 0.398789 0.518362 0.159 Uiso 1 1 calc R U . . .
C22 C 0.88089(11) 0.63893(18) 0.51591(11) 0.0254(9) Uani 1 1 d . . . . .
H22A H 0.900664 0.641919 0.503105 0.030 Uiso 1 1 calc R U . . .
H22B H 0.858283 0.659946 0.500100 0.030 Uiso 1 1 calc R U . . .
C23 C 0.87038(10) 0.71213(16) 0.56698(10) 0.0189(8) Uani 1 1 d . . . . .
C24 C 0.89384(10) 0.67426(17) 0.55248(10) 0.0215(8) Uani 1 1 d . . . . .
C25 C 0.93092(11) 0.66727(18) 0.57277(11) 0.0243(8) Uani 1 1 d . . . . .
H25 H 0.946622 0.641350 0.563016 0.029 Uiso 1 1 calc R U . . .
C26 C 0.94636(11) 0.69661(18) 0.60700(11) 0.0256(9) Uani 1 1 d . . . . .
C27 C 0.92198(11) 0.73155(17) 0.62069(11) 0.0238(8) Uani 1 1 d . . . . .
H27 H 0.931463 0.751271 0.644107 0.029 Uiso 1 1 calc R U . . .
C28 C 0.88451(10) 0.73941(16) 0.60219(10) 0.0203(8) Uani 1 1 d . . . . .
C29 C 0.98755(11) 0.6873(2) 0.62849(12) 0.0327(10) Uani 1 1 d . . . . .
C30 C 0.99178(13) 0.6264(2) 0.65045(14) 0.0477(13) Uani 1 1 d . . . . .
H30A H 0.982607 0.591170 0.633524 0.072 Uiso 1 1 calc R U . . .
H30B H 1.018216 0.619682 0.663595 0.072 Uiso 1 1 calc R U . . .
H30C H 0.977226 0.629043 0.668391 0.072 Uiso 1 1 calc R U . . .
C31 C 1.00187(13) 0.7415(3) 0.65510(16) 0.0574(16) Uani 1 1 d . . . . .
H31A H 0.999264 0.780977 0.641204 0.086 Uiso 1 1 calc R U . . .
H31B H 0.987296 0.743819 0.673029 0.086 Uiso 1 1 calc R U . . .
H31C H 1.028287 0.734459 0.668233 0.086 Uiso 1 1 calc R U . . .
C32 C 1.01189(12) 0.6832(3) 0.60225(15) 0.0501(13) Uani 1 1 d . . . . .
H32A H 1.003153 0.648504 0.584794 0.075 Uiso 1 1 calc R U . . .
H32B H 1.010295 0.722768 0.588556 0.075 Uiso 1 1 calc R U . . .
H32C H 1.037920 0.675577 0.616504 0.075 Uiso 1 1 calc R U . . .
C33 C 0.85881(11) 0.77244(17) 0.62124(11) 0.0236(8) Uani 1 1 d . . . . .
H33A H 0.871805 0.809398 0.635073 0.028 Uiso 1 1 calc R U . . .
H33B H 0.836157 0.787542 0.602415 0.028 Uiso 1 1 calc R U . . .
C34 C 0.81533(10) 0.69085(17) 0.63703(10) 0.0210(8) Uani 1 1 d . . . . .
C35 C 0.84760(11) 0.72801(18) 0.64761(11) 0.0232(8) Uani 1 1 d . . . . .
C36 C 0.87179(12) 0.7185(2) 0.68285(12) 0.0359(11) Uani 1 1 d . . . . .
H36 H 0.893516 0.744051 0.690688 0.043 Uiso 1 1 calc R U . . .
C37 C 0.86553(13) 0.6734(2) 0.70699(12) 0.0420(12) Uani 1 1 d . . . . .
C38 C 0.83399(12) 0.6365(2) 0.69496(11) 0.0331(10) Uani 1 1 d . . . . .
H38 H 0.829379 0.604917 0.710955 0.040 Uiso 1 1 calc R U . . .
C39 C 0.80865(11) 0.64412(18) 0.66012(11) 0.0247(9) Uani 1 1 d . . . . .
C40 C 0.89388(16) 0.6655(4) 0.74529(14) 0.0719(19) Uani 1 1 d . . . . .
C41 C 0.8888(2) 0.7284(5) 0.76821(18) 0.116(3) Uani 1 1 d . . . . .
H41A H 0.894880 0.765749 0.755741 0.175 Uiso 1 1 calc R U . . .
H41B H 0.862880 0.731237 0.769244 0.175 Uiso 1 1 calc R U . . .
H41C H 0.905656 0.726142 0.793418 0.175 Uiso 1 1 calc R U . . .
C42 C 0.8839(2) 0.6172(5) 0.76755(19) 0.117(3) Uani 1 1 d . . . . .
H42A H 0.857311 0.620899 0.766088 0.175 Uiso 1 1 calc R U . . .
H42B H 0.888668 0.575759 0.758393 0.175 Uiso 1 1 calc R U . . .
H42C H 0.898946 0.622016 0.793347 0.175 Uiso 1 1 calc R U . . .
C44 C 0.93295(16) 0.6688(4) 0.74341(17) 0.098(3) Uani 1 1 d . . . . .
H44A H 0.935470 0.703759 0.727326 0.146 Uiso 1 1 calc R U . . .
H44B H 0.949771 0.675532 0.768309 0.146 Uiso 1 1 calc R U . . .
H44C H 0.939494 0.629275 0.733355 0.146 Uiso 1 1 calc R U . . .
C51 C 0.84669(11) 0.88393(17) 0.52874(10) 0.0221(8) Uani 1 1 d . . . . .
C52 C 0.88180(11) 0.86097(17) 0.52992(10) 0.0224(8) Uani 1 1 d . . . . .
C53 C 0.91310(12) 0.8831(2) 0.55663(11) 0.0305(9) Uani 1 1 d . . . . .
H53 H 0.936963 0.866208 0.557600 0.037 Uiso 1 1 calc R U . . .
C54 C 0.91053(14) 0.9291(2) 0.58193(13) 0.0433(12) Uani 1 1 d . . . . .
C55 C 0.87536(14) 0.9529(2) 0.57940(14) 0.0439(12) Uani 1 1 d . . . . .
H55 H 0.872938 0.984286 0.596537 0.053 Uiso 1 1 calc R U . . .
C56 C 0.84360(12) 0.93287(18) 0.55295(12) 0.0302(9) Uani 1 1 d . . . . .
C57 C 0.94486(15) 0.9510(3) 0.61325(15) 0.0588(15) Uani 1 1 d . . . . .
C58 C 0.9451(2) 0.9152(3) 0.64891(18) 0.085(2) Uani 1 1 d . . . . .
H58A H 0.946559 0.869886 0.644779 0.128 Uiso 1 1 calc R U . . .
H58B H 0.966707 0.928436 0.669072 0.128 Uiso 1 1 calc R U . . .
H58C H 0.922007 0.924550 0.655549 0.128 Uiso 1 1 calc R U . . .
C59 C 0.9425(2) 1.0193(3) 0.62132(19) 0.092(2) Uani 1 1 d . . . . .
H59A H 0.919014 1.027801 0.627224 0.139 Uiso 1 1 calc R U . . .
H59B H 0.963653 1.030991 0.642451 0.139 Uiso 1 1 calc R U . . .
H59C H 0.943412 1.043961 0.599600 0.139 Uiso 1 1 calc R U . . .
C60 C 0.9805(2) 0.9364(6) 0.6041(3) 0.183(5) Uani 1 1 d . . . . .
H60A H 0.981468 0.891384 0.598910 0.274 Uiso 1 1 calc R U . . .
H60B H 0.981594 0.960662 0.582301 0.274 Uiso 1 1 calc R U . . .
H60C H 1.001835 0.947692 0.625152 0.274 Uiso 1 1 calc R U . . .
C61 C 0.80684(13) 0.96621(19) 0.54998(14) 0.0363(11) Uani 1 1 d . . . . .
H61A H 0.805041 0.972242 0.575490 0.044 Uiso 1 1 calc R U . B 1
H61B H 0.786495 0.937008 0.537477 0.044 Uiso 1 1 calc R U . B 1
C62 C 0.80301(11) 1.03955(18) 0.49763(13) 0.0310(10) Uani 1 1 d . . . . .
C63A C 0.7981(2) 1.0318(3) 0.5296(2) 0.0207(17) Uiso 0.523(3) 1 d . . P C 1
C67A C 0.7918(2) 1.0972(3) 0.4750(2) 0.0216(17) Uiso 0.523(3) 1 d . . P C 1
C64A C 0.7883(2) 1.0832(3) 0.5475(2) 0.0268(17) Uiso 0.523(3) 1 d . . P C 1
H64A H 0.786628 1.078375 0.572106 0.032 Uiso 0.523(3) 1 calc R U P C 1
C65A C 0.7809(2) 1.1412(4) 0.5306(2) 0.0291(18) Uiso 0.523(3) 1 d . . P C 1
C66A C 0.7829(2) 1.1475(4) 0.4944(2) 0.0254(17) Uiso 0.523(3) 1 d . . P C 1
H66A H 0.777974 1.187441 0.482641 0.030 Uiso 0.523(3) 1 calc R U P C 1
C68A C 0.7666(2) 1.1957(4) 0.5503(3) 0.040(2) Uiso 0.523(3) 1 d . . P C 1
C69A C 0.7711(3) 1.2604(4) 0.5340(3) 0.043(2) Uiso 0.523(3) 1 d . . P C 1
H69A H 0.797467 1.267380 0.535510 0.065 Uiso 0.523(3) 1 calc R U P C 1
H69B H 0.756086 1.261860 0.508017 0.065 Uiso 0.523(3) 1 calc R U P C 1
H69C H 0.762532 1.293180 0.547976 0.065 Uiso 0.523(3) 1 calc R U P C 1
C70A C 0.7889(3) 1.1968(5) 0.5919(3) 0.056(3) Uiso 0.523(3) 1 d . . P C 1
H70A H 0.815558 1.202966 0.594226 0.085 Uiso 0.523(3) 1 calc R U P C 1
H70B H 0.779872 1.231457 0.604250 0.085 Uiso 0.523(3) 1 calc R U P C 1
H70C H 0.785431 1.156863 0.603442 0.085 Uiso 0.523(3) 1 calc R U P C 1
C71A C 0.7262(3) 1.1863(5) 0.5476(3) 0.054(3) Uiso 0.523(3) 1 d . . P C 1
H71A H 0.722817 1.145135 0.557961 0.081 Uiso 0.523(3) 1 calc R U P C 1
H71B H 0.717900 1.219451 0.561567 0.081 Uiso 0.523(3) 1 calc R U P C 1
H71C H 0.711454 1.188131 0.521607 0.081 Uiso 0.523(3) 1 calc R U P C 1
C63B C 0.8136(3) 1.0316(4) 0.5402(2) 0.0207(18) Uiso 0.477(3) 1 d . . P C 2
C64B C 0.8251(2) 1.0830(4) 0.5632(3) 0.028(2) Uiso 0.477(3) 1 d . . P C 2
H64B H 0.829832 1.077414 0.589198 0.034 Uiso 0.477(3) 1 calc R U P C 2
C65B C 0.8299(2) 1.1421(4) 0.5499(3) 0.032(2) Uiso 0.477(3) 1 d . . P C 2
C66B C 0.8201(2) 1.1497(4) 0.5115(2) 0.0268(19) Uiso 0.477(3) 1 d . . P C 2
H66B H 0.821602 1.190353 0.501595 0.032 Uiso 0.477(3) 1 calc R U P C 2
C67B C 0.8081(2) 1.0993(4) 0.4872(2) 0.0211(18) Uiso 0.477(3) 1 d . . P C 2
C68B C 0.8459(3) 1.1979(5) 0.5754(3) 0.047(3) Uiso 0.477(3) 1 d . . P C 2
C69B C 0.8472(3) 1.1848(6) 0.6158(3) 0.054(3) Uiso 0.477(3) 1 d . . P C 2
H69D H 0.861702 1.146429 0.624237 0.082 Uiso 0.477(3) 1 calc R U P C 2
H69E H 0.859154 1.220329 0.631294 0.082 Uiso 0.477(3) 1 calc R U P C 2
H69F H 0.821737 1.179347 0.617729 0.082 Uiso 0.477(3) 1 calc R U P C 2
C70B C 0.8863(4) 1.2088(7) 0.5736(4) 0.077(4) Uiso 0.477(3) 1 d . . P C 2
H70D H 0.901029 1.170481 0.581338 0.115 Uiso 0.477(3) 1 calc R U P C 2
H70E H 0.885935 1.219334 0.548129 0.115 Uiso 0.477(3) 1 calc R U P C 2
H70F H 0.897554 1.243550 0.590075 0.115 Uiso 0.477(3) 1 calc R U P C 2
C71B C 0.8236(4) 1.2566(7) 0.5635(4) 0.075(4) Uiso 0.477(3) 1 d . . P C 2
H71D H 0.822376 1.265942 0.537647 0.112 Uiso 0.477(3) 1 calc R U P C 2
H71E H 0.798275 1.250741 0.565679 0.112 Uiso 0.477(3) 1 calc R U P C 2
H71F H 0.835692 1.291723 0.579244 0.112 Uiso 0.477(3) 1 calc R U P C 2
C72 C 0.79342(13) 1.1040(2) 0.43965(15) 0.0416(12) Uani 1 1 d . . . . .
H72A H 0.789951 1.149384 0.433762 0.050 Uiso 1 1 calc R U . C 1
H72B H 0.771208 1.082262 0.423641 0.050 Uiso 1 1 calc R U . C 1
C73 C 0.82952(11) 1.02456(18) 0.41124(11) 0.0248(8) Uani 1 1 d . . . . .
C74 C 0.82679(11) 1.08272(18) 0.42680(11) 0.0265(9) Uani 1 1 d . . . . .
C75 C 0.85667(11) 1.12410(18) 0.43114(11) 0.0250(8) Uani 1 1 d . . . . .
H75 H 0.854872 1.164817 0.440903 0.030 Uiso 1 1 calc R U . . .
C76 C 0.88892(11) 1.10838(18) 0.42181(11) 0.0263(9) Uani 1 1 d . . . . .
C77 C 0.89106(11) 1.04780(18) 0.40859(10) 0.0242(8) Uani 1 1 d . . . . .
H77 H 0.913466 1.035063 0.403342 0.029 Uiso 1 1 calc R U . . .
C78 C 0.86181(11) 1.00536(18) 0.40279(10) 0.0221(8) Uani 1 1 d . . . . .
C79 C 0.92092(12) 1.1548(2) 0.42463(13) 0.0348(10) Uani 1 1 d . . . . .
C80 C 0.91424(13) 1.2177(2) 0.44113(16) 0.0459(13) Uani 1 1 d . . . . .
H80A H 0.890882 1.236231 0.425861 0.069 Uiso 1 1 calc R U . . .
H80B H 0.912453 1.211135 0.466332 0.069 Uiso 1 1 calc R U . . .
H80C H 0.935096 1.246227 0.441813 0.069 Uiso 1 1 calc R U . . .
C81 C 0.92390(15) 1.1661(2) 0.38510(16) 0.0515(13) Uani 1 1 d . . . . .
H81A H 0.900345 1.183856 0.369725 0.077 Uiso 1 1 calc R U . . .
H81B H 0.944376 1.195561 0.386000 0.077 Uiso 1 1 calc R U . . .
H81C H 0.928863 1.126097 0.374451 0.077 Uiso 1 1 calc R U . . .
C82 C 0.95729(13) 1.1273(2) 0.44886(17) 0.0515(14) Uani 1 1 d . . . . .
H82A H 0.962068 1.086744 0.438670 0.077 Uiso 1 1 calc R U . . .
H82B H 0.977935 1.156231 0.449508 0.077 Uiso 1 1 calc R U . . .
H82C H 0.955292 1.121139 0.474027 0.077 Uiso 1 1 calc R U . . .
C83 C 0.86668(11) 0.94063(18) 0.38784(11) 0.0256(9) Uani 1 1 d . . . . .
H83A H 0.841793 0.920484 0.378945 0.031 Uiso 1 1 calc R U . . .
H83B H 0.876648 0.945656 0.366266 0.031 Uiso 1 1 calc R U . . .
C84 C 0.88169(10) 0.87999(17) 0.44698(11) 0.0209(8) Uani 1 1 d . . . . .
C85 C 0.89225(11) 0.89735(17) 0.41532(11) 0.0240(8) Uani 1 1 d . . . . .
C86 C 0.92454(11) 0.87226(18) 0.41030(11) 0.0258(9) Uani 1 1 d . . . . .
H86 H 0.931883 0.884287 0.389074 0.031 Uiso 1 1 calc R U . . .
C87 C 0.94687(11) 0.82981(19) 0.43524(11) 0.0276(9) Uani 1 1 d . . . . .
C88 C 0.93488(11) 0.81193(18) 0.46548(11) 0.0244(8) Uani 1 1 d . . . . .
H88 H 0.949316 0.782317 0.482531 0.029 Uiso 1 1 calc R U . . .
C89 C 0.90248(10) 0.83593(17) 0.47159(10) 0.0212(8) Uani 1 1 d . . . . .
C90 C 0.98291(12) 0.8052(2) 0.42836(13) 0.0367(10) Uani 1 1 d . . . . .
C91 C 0.97426(15) 0.7734(3) 0.39072(16) 0.0568(14) Uani 1 1 d . . . . .
H91A H 0.957361 0.737799 0.390045 0.085 Uiso 1 1 calc R U . . .
H91B H 0.962285 0.803656 0.371361 0.085 Uiso 1 1 calc R U . . .
H91C H 0.997547 0.758214 0.386507 0.085 Uiso 1 1 calc R U . . .
C92 C 1.00918(14) 0.8604(3) 0.42897(18) 0.0571(15) Uani 1 1 d . . . . .
H92A H 1.014933 0.881299 0.453128 0.086 Uiso 1 1 calc R U . . .
H92B H 1.032376 0.845020 0.424651 0.086 Uiso 1 1 calc R U . . .
H92C H 0.997114 0.890462 0.409505 0.086 Uiso 1 1 calc R U . . .
C93 C 1.00326(15) 0.7585(3) 0.45810(16) 0.0561(14) Uani 1 1 d . . . . .
H93A H 1.008953 0.778677 0.482463 0.084 Uiso 1 1 calc R U . . .
H93B H 0.987294 0.721742 0.457681 0.084 Uiso 1 1 calc R U . . .
H93C H 1.026598 0.745202 0.453214 0.084 Uiso 1 1 calc R U . . .
C94 C 0.88790(11) 0.81137(17) 0.50283(10) 0.0215(8) Uani 1 1 d . . . . .
H94A H 0.905789 0.779701 0.516946 0.026 Uiso 1 1 calc R U . . .
H94B H 0.863840 0.789583 0.491798 0.026 Uiso 1 1 calc R U . . .
C101 C 0.79051(11) 0.72111(17) 0.36015(11) 0.0238(8) Uani 1 1 d . . . . .
C102 C 0.82940(12) 0.72888(19) 0.37124(11) 0.0289(9) Uani 1 1 d . . . . .
C103 C 0.84704(11) 0.7504(2) 0.34593(12) 0.0321(10) Uani 1 1 d . . . . .
H103 H 0.873343 0.756750 0.353960 0.038 Uiso 1 1 calc R U . . .
C104 C 0.82802(12) 0.7633(2) 0.30905(12) 0.0326(10) Uani 1 1 d . . . . .
C105 C 0.78966(11) 0.75220(19) 0.29850(11) 0.0269(9) Uani 1 1 d . . . . .
H105 H 0.775905 0.759054 0.273416 0.032 Uiso 1 1 calc R U . . .
C106 C 0.77071(11) 0.73150(17) 0.32315(11) 0.0230(8) Uani 1 1 d . . . . .
C107 C 0.84990(14) 0.7864(2) 0.28254(14) 0.0459(12) Uani 1 1 d . . . . .
C108 C 0.82411(17) 0.8049(3) 0.24499(15) 0.0708(18) Uani 1 1 d . . . . .
H10G H 0.808807 0.768623 0.233854 0.106 Uiso 1 1 calc R U . . .
H10H H 0.807776 0.839363 0.248087 0.106 Uiso 1 1 calc R U . . .
H10I H 0.839102 0.818639 0.228827 0.106 Uiso 1 1 calc R U . . .
C109 C 0.87300(17) 0.8440(3) 0.29871(16) 0.0611(16) Uani 1 1 d . . . . .
H10J H 0.889961 0.833438 0.323014 0.092 Uiso 1 1 calc R U . . .
H10K H 0.887622 0.857393 0.282133 0.092 Uiso 1 1 calc R U . . .
H10L H 0.856296 0.878117 0.301393 0.092 Uiso 1 1 calc R U . . .
C110 C 0.8760(2) 0.7336(3) 0.2777(2) 0.083(2) Uani 1 1 d . . . . .
H11C H 0.892568 0.721774 0.301947 0.124 Uiso 1 1 calc R U . . .
H11D H 0.861056 0.697085 0.266356 0.124 Uiso 1 1 calc R U . . .
H11E H 0.890957 0.748185 0.261731 0.124 Uiso 1 1 calc R U . . .
C111 C 0.72912(11) 0.71868(17) 0.30981(11) 0.0234(8) Uani 1 1 d . . . . .
H11F H 0.717834 0.729085 0.329934 0.028 Uiso 1 1 calc R U . . .
H11G H 0.717782 0.746809 0.288664 0.028 Uiso 1 1 calc R U . . .
C112 C 0.71650(11) 0.60468(18) 0.32256(10) 0.0233(8) Uani 1 1 d . . . . .
C113 C 0.71961(10) 0.65148(17) 0.29797(11) 0.0226(8) Uani 1 1 d . . . . .
C114 C 0.71364(12) 0.63456(19) 0.26101(11) 0.0289(9) Uani 1 1 d . . . . .
H114 H 0.712944 0.667174 0.243582 0.035 Uiso 1 1 calc R U . D 1
C116 C 0.70164(13) 0.52893(19) 0.27415(12) 0.0340(10) Uani 1 1 d . . . . .
H116 H 0.692660 0.488262 0.265566 0.041 Uiso 1 1 calc R U . E 1
C117 C 0.70732(11) 0.54275(18) 0.31112(11) 0.0259(9) Uani 1 1 d . . . . .
C9A C 0.7087(3) 0.5731(4) 0.2480(3) 0.024(2) Uiso 0.574(5) 1 d . . P F 1
C10A C 0.7037(3) 0.5589(4) 0.2072(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
C11A C 0.6982(3) 0.4915(5) 0.1990(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
H11H H 0.675925 0.477024 0.205488 0.067 Uiso 0.574(5) 1 calc R U P F 1
H11I H 0.694964 0.484392 0.172575 0.067 Uiso 0.574(5) 1 calc R U P F 1
H11J H 0.720151 0.468135 0.213532 0.067 Uiso 0.574(5) 1 calc R U P F 1
C12A C 0.6691(3) 0.5953(4) 0.1839(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
H12A H 0.672535 0.640359 0.189184 0.067 Uiso 0.574(5) 1 calc R U P F 1
H12B H 0.666027 0.587863 0.157534 0.067 Uiso 0.574(5) 1 calc R U P F 1
H12C H 0.646762 0.580578 0.190287 0.067 Uiso 0.574(5) 1 calc R U P F 1
C13A C 0.7385(2) 0.5805(4) 0.1969(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
H13A H 0.742501 0.625462 0.202226 0.067 Uiso 0.574(5) 1 calc R U P F 1
H13B H 0.760266 0.556760 0.211441 0.067 Uiso 0.574(5) 1 calc R U P F 1
H13C H 0.735079 0.573017 0.170484 0.067 Uiso 0.574(5) 1 calc R U P F 1
C9B C 0.6994(4) 0.5744(6) 0.2488(4) 0.025(3) Uiso 0.426(5) 1 d . . P F 2
C10B C 0.6878(4) 0.5562(6) 0.2070(4) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
C11B C 0.6447(3) 0.5405(6) 0.1967(3) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
H11K H 0.640537 0.506094 0.212409 0.067 Uiso 0.426(5) 1 calc R U P F 2
H11L H 0.630906 0.577857 0.200671 0.067 Uiso 0.426(5) 1 calc R U P F 2
H11M H 0.635927 0.527840 0.170671 0.067 Uiso 0.426(5) 1 calc R U P F 2
C12B C 0.6916(4) 0.6082(6) 0.1822(3) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
H12D H 0.683833 0.593617 0.156475 0.067 Uiso 0.426(5) 1 calc R U P F 2
H12E H 0.675639 0.643469 0.185066 0.067 Uiso 0.426(5) 1 calc R U P F 2
H12F H 0.717692 0.622086 0.188633 0.067 Uiso 0.426(5) 1 calc R U P F 2
C13B C 0.7088(3) 0.4955(7) 0.1999(4) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
H13D H 0.705788 0.461919 0.216648 0.067 Uiso 0.426(5) 1 calc R U P F 2
H13E H 0.698221 0.481729 0.174168 0.067 Uiso 0.426(5) 1 calc R U P F 2
H13F H 0.735436 0.504843 0.204272 0.067 Uiso 0.426(5) 1 calc R U P F 2
C122 C 0.70466(12) 0.49113(19) 0.33806(12) 0.0318(10) Uani 1 1 d . . . . .
H12G H 0.695649 0.509479 0.358135 0.038 Uiso 1 1 calc R U . . .
H12H H 0.686055 0.459579 0.324977 0.038 Uiso 1 1 calc R U . . .
C123 C 0.76730(12) 0.48138(18) 0.38658(11) 0.0280(9) Uani 1 1 d . . . . .
C124 C 0.74149(12) 0.45875(18) 0.35480(11) 0.0272(9) Uani 1 1 d . . . . .
C125 C 0.75130(12) 0.40661(19) 0.33771(12) 0.0312(9) Uani 1 1 d . . . . .
H125 H 0.733816 0.390480 0.316147 0.037 Uiso 1 1 calc R U . . .
C126 C 0.78568(13) 0.3768(2) 0.35079(13) 0.0365(10) Uani 1 1 d . . . . .
C127 C 0.81104(13) 0.4018(2) 0.38212(13) 0.0358(10) Uani 1 1 d . . . . .
H127 H 0.834969 0.382877 0.391294 0.043 Uiso 1 1 calc R U . . .
C128 C 0.80209(13) 0.45424(19) 0.40040(11) 0.0317(10) Uani 1 1 d . . . . .
C129 C 0.79476(16) 0.3181(2) 0.33138(17) 0.0555(14) Uani 1 1 d . . . . .
C130 C 0.78756(17) 0.3305(3) 0.29005(16) 0.0703(18) Uani 1 1 d . . . . .
H13G H 0.761458 0.343321 0.279405 0.105 Uiso 1 1 calc R U . . .
H13H H 0.804166 0.364152 0.286399 0.105 Uiso 1 1 calc R U . . .
H13I H 0.792441 0.292098 0.277808 0.105 Uiso 1 1 calc R U . . .
C131 C 0.7686(2) 0.2653(3) 0.3362(2) 0.089(2) Uani 1 1 d . . . . .
H13J H 0.742567 0.279076 0.326486 0.134 Uiso 1 1 calc R U . . .
H13K H 0.772774 0.227923 0.322670 0.134 Uiso 1 1 calc R U . . .
H13L H 0.773744 0.255151 0.362551 0.134 Uiso 1 1 calc R U . . .
C132 C 0.83547(18) 0.2986(3) 0.34613(19) 0.076(2) Uani 1 1 d . . . . .
H13M H 0.841272 0.290151 0.372740 0.114 Uiso 1 1 calc R U . . .
H13N H 0.839840 0.260508 0.333299 0.114 Uiso 1 1 calc R U . . .
H13O H 0.851565 0.332561 0.341891 0.114 Uiso 1 1 calc R U . . .
C133 C 0.83144(14) 0.4814(2) 0.43310(13) 0.0415(11) Uani 1 1 d . . . . .
H13P H 0.819086 0.499420 0.450850 0.050 Uiso 1 1 calc R U . . .
H13Q H 0.848313 0.447291 0.445864 0.050 Uiso 1 1 calc R U . . .
C134 C 0.84496(12) 0.5955(2) 0.42219(11) 0.0326(10) Uani 1 1 d . . . . .
C135 C 0.85398(13) 0.5314(2) 0.42141(13) 0.0372(10) Uani 1 1 d . . . . .
C136 C 0.88331(13) 0.5157(2) 0.40773(16) 0.0504(13) Uani 1 1 d . . . . .
H136 H 0.889377 0.472513 0.406651 0.061 Uiso 1 1 calc R U . . .
C137 C 0.90436(14) 0.5595(2) 0.39550(18) 0.0567(15) Uani 1 1 d . . . . .
C138 C 0.89459(13) 0.6227(2) 0.39671(16) 0.0497(13) Uani 1 1 d . . . . .
H138 H 0.908496 0.653784 0.388203 0.060 Uiso 1 1 calc R U . . .
C139 C 0.86519(12) 0.6412(2) 0.40998(13) 0.0364(10) Uani 1 1 d . . . . .
C140 C 0.93564(16) 0.5373(3) 0.3804(2) 0.083(2) Uani 1 1 d . . . . .
C141 C 0.9632(2) 0.4957(4) 0.4124(3) 0.117(3) Uani 1 1 d . . . . .
H14A H 0.949287 0.460131 0.418551 0.176 Uiso 1 1 calc R U . . .
H14B H 0.983892 0.479788 0.403650 0.176 Uiso 1 1 calc R U . . .
H14C H 0.973163 0.521689 0.434457 0.176 Uiso 1 1 calc R U . . .
C142 C 0.92085(19) 0.4944(4) 0.3478(2) 0.100(3) Uani 1 1 d . . . . .
H14D H 0.905876 0.460941 0.354507 0.149 Uiso 1 1 calc R U . . .
H14E H 0.905204 0.518506 0.326934 0.149 Uiso 1 1 calc R U . . .
H14F H 0.941835 0.475649 0.340642 0.149 Uiso 1 1 calc R U . . .
C143 C 0.9587(2) 0.5895(4) 0.3728(3) 0.112(3) Uani 1 1 d . . . . .
H14G H 0.967472 0.615735 0.394972 0.169 Uiso 1 1 calc R U . . .
H14H H 0.980286 0.572314 0.366038 0.169 Uiso 1 1 calc R U . . .
H14I H 0.943656 0.615170 0.352330 0.169 Uiso 1 1 calc R U . . .
C144 C 0.85409(12) 0.71038(19) 0.40950(12) 0.0341(10) Uani 1 1 d . . . . .
H14J H 0.840379 0.717673 0.428139 0.041 Uiso 1 1 calc R U . . .
H14K H 0.876859 0.736888 0.416080 0.041 Uiso 1 1 calc R U . . .
C200 C 0.87307(13) 0.5700(2) 0.61391(14) 0.0411(11) Uiso 1 1 d . . . . .
C201 C 0.9048(2) 0.5280(4) 0.6289(2) 0.094(2) Uiso 1 1 d . . . . .
H20D H 0.896488 0.484204 0.624722 0.141 Uiso 1 1 calc R U . . .
H20E H 0.915003 0.535549 0.655535 0.141 Uiso 1 1 calc R U . . .
H20F H 0.924195 0.536157 0.616516 0.141 Uiso 1 1 calc R U . . .
C611 C 0.6115(5) 0.5349(9) 0.2858(5) 0.201(6) Uiso 1 1 d . . . . .
C612 C 0.6189(4) 0.6092(6) 0.2837(4) 0.174(5) Uiso 1 1 d . . . . .
H61C H 0.638969 0.616152 0.272032 0.262 Uiso 1 1 calc R U . . .
H61D H 0.626258 0.626755 0.308784 0.262 Uiso 1 1 calc R U . . .
H61E H 0.595986 0.629848 0.269057 0.262 Uiso 1 1 calc R U . . .
C613 C 0.68634(17) 0.0268(3) 0.21362(18) 0.0623(15) Uiso 1 1 d . . . . .
C614 C 0.68958(15) 0.0625(3) 0.18244(15) 0.0520(13) Uiso 1 1 d . . . . .
H61F H 0.708830 0.043737 0.172634 0.078 Uiso 1 1 calc R U . . .
H61G H 0.696590 0.105944 0.190145 0.078 Uiso 1 1 calc R U . . .
H61H H 0.665545 0.062394 0.163203 0.078 Uiso 1 1 calc R U . . .
O1 O 0.76041(7) 0.57924(11) 0.56801(7) 0.0203(6) Uani 1 1 d . . . . .
O2 O 0.80960(7) 0.59518(12) 0.51863(7) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.83346(7) 0.72001(11) 0.54835(7) 0.0198(6) Uani 1 1 d . . . . .
O4 O 0.79112(7) 0.69866(11) 0.60242(7) 0.0194(5) Uani 1 1 d . . . . .
O5 O 0.81496(7) 0.86127(11) 0.50350(7) 0.0201(6) Uani 1 1 d . . . . .
O6 O 0.80338(11) 0.99009(13) 0.47797(8) 0.0486(10) Uani 1 1 d . . . . .
O7 O 0.79950(7) 0.98123(12) 0.40382(8) 0.0282(6) Uani 1 1 d . . . . .
O8 O 0.85196(7) 0.90716(11) 0.45303(7) 0.0212(6) Uani 1 1 d . . . . .
O9 O 0.77162(8) 0.70309(12) 0.38464(7) 0.0261(6) Uani 1 1 d . . . . .
O10 O 0.72177(8) 0.61789(13) 0.35969(7) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.737363 0.647219 0.366175 0.041 Uiso 1 1 calc R U . . .
O11 O 0.75815(9) 0.53205(13) 0.40536(8) 0.0372(7) Uani 1 1 d . . . . .
O12 O 0.81598(9) 0.61366(14) 0.43551(9) 0.0383(7) Uani 1 1 d . . . . .
O13 O 0.74273(7) 0.79570(11) 0.47161(7) 0.0179(5) Uani 1 1 d . . . . .
O14 O 0.79043(7) 0.82794(11) 0.42005(7) 0.0225(6) Uani 1 1 d . . . . .
O15 O 0.79995(7) 0.72438(11) 0.47114(7) 0.0209(6) Uani 1 1 d . . . . .
O16 O 0.77510(7) 0.82022(12) 0.55914(7) 0.0223(6) Uani 1 1 d . . . . .
Sc1 Sc 0.79797(2) 0.64596(3) 0.55728(2) 0.01746(16) Uani 1 1 d . . . . .
Sc2 Sc 0.79161(2) 0.77722(3) 0.51465(2) 0.01604(16) Uani 1 1 d . . . . .
Sc3 Sc 0.79935(2) 0.91070(3) 0.45157(2) 0.01991(17) Uani 1 1 d . . . . .
Sc4 Sc 0.75737(2) 0.75137(3) 0.42554(2) 0.01774(16) Uani 1 1 d . . . . .
N1 N 0.84860(8) 0.59967(14) 0.59863(9) 0.0201(7) Uiso 1 1 d . . . . .
N61 N 0.6849(2) -0.0038(3) 0.2388(2) 0.105(2) Uiso 1 1 d . . . . .
C45 C 0.77549(10) 0.59965(17) 0.64721(11) 0.0234(8) Uiso 1 1 d . . . . .
H45A H 0.766267 0.588166 0.668552 0.028 Uiso 1 1 calc R U . . .
H45B H 0.754978 0.621387 0.628763 0.028 Uiso 1 1 calc R U . . .
N500 N 0.6833(3) 1.2186(5) 0.5451(3) 0.058(3) Uiso 0.477(3) 1 d . . P C 2
C501 C 0.7329(3) 1.1326(5) 0.5477(3) 0.053(3) Uiso 0.477(3) 1 d . . P C 2
H50A H 0.747456 1.126581 0.573574 0.080 Uiso 0.477(3) 1 calc R U P C 2
H50B H 0.749615 1.145172 0.533048 0.080 Uiso 0.477(3) 1 calc R U P C 2
H50C H 0.720368 1.093077 0.537941 0.080 Uiso 0.477(3) 1 calc R U P C 2
C500 C 0.7055(3) 1.1805(5) 0.5457(3) 0.040(2) Uiso 0.477(3) 1 d . . P C 2
Sc6 Sc 0.88179(9) 0.99101(15) 0.49163(9) 0.0309(7) Uiso 0.25 1 d . . P . .
N510 N 0.8920(2) 1.0873(4) 0.5225(2) 0.045(2) Uiso 0.523(3) 1 d . . P C 1
C510 C 0.8856(2) 1.1372(4) 0.5300(3) 0.038(2) Uiso 0.523(3) 1 d . . P C 1
C511 C 0.8768(3) 1.2009(6) 0.5382(4) 0.068(3) Uiso 0.523(3) 1 d . . P C 1
H51A H 0.899910 1.223349 0.550527 0.102 Uiso 0.523(3) 1 calc R U P C 1
H51B H 0.860358 1.200036 0.554418 0.102 Uiso 0.523(3) 1 calc R U P C 1
H51C H 0.864056 1.222560 0.515054 0.102 Uiso 0.523(3) 1 calc R U P C 1
N520 N 0.94468(19) 0.9793(3) 0.49452(19) 0.0920(19) Uiso 1 1 d . . . . .
C520 C 0.9762(3) 0.9919(5) 0.5036(3) 0.118(3) Uiso 1 1 d . . . . .
N60 N 0.6050(4) 0.4747(8) 0.2836(5) 0.251(7) Uiso 1 1 d . . . . .
Sc5 Sc 0.77084(10) 0.59730(18) 0.46027(11) 0.0424(9) Uiso 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.380(4) . ?
C1 C6 1.398(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.386(5) . ?
C2 C45 1.517(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 C7 1.540(6) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.524(6) . ?
C7 C9D 1.443(9) . ?
C7 C10E 1.466(11) . ?
C7 C8E 1.524(11) . ?
C7 C8D 1.541(9) . ?
C7 C10D 1.601(9) . ?
C7 C9E 1.631(11) . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C10D H10A 0.9800 . ?
C10D H10B 0.9800 . ?
C10D H10C 0.9800 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C9E H9E1 0.9800 . ?
C9E H9E2 0.9800 . ?
C9E H9E3 0.9800 . ?
C10E H10D 0.9800 . ?
C10E H10E 0.9800 . ?
C10E H10F 0.9800 . ?
C11 C13 1.515(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.345(4) . ?
C12 C17 1.397(6) . ?
C12 C13 1.402(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.395(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C18 1.536(6) . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.523(6) . ?
C18 C19 1.510(9) . ?
C18 C21 1.511(9) . ?
C18 C20 1.518(7) . ?
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 1.522(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.367(4) . ?
C23 C28 1.406(5) . ?
C23 C24 1.407(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 C29 1.532(5) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(6) . ?
C29 C31 1.520(6) . ?
C29 C30 1.521(6) . ?
C29 C32 1.521(7) . ?
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 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.370(4) . ?
C34 C39 1.388(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.392(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 C40 1.537(6) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C45 1.522(5) . ?
C40 C42 1.439(9) . ?
C40 C44 1.479(8) . ?
C40 C41 1.632(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 O5 1.378(4) . ?
C51 C52 1.386(5) . ?
C51 C56 1.409(6) . ?
C52 C53 1.389(5) . ?
C52 C94 1.528(5) . ?
C53 C54 1.388(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 C57 1.546(6) . ?
C55 C56 1.381(6) . ?
C55 H55 0.9500 . ?
C56 C61 1.518(6) . ?
C57 C59 1.490(9) . ?
C57 C60 1.496(9) . ?
C57 C58 1.542(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63B 1.476(9) . ?
C61 C63A 1.582(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63A 1.278(9) . ?
C62 O6 1.288(5) . ?
C62 C67B 1.358(9) . ?
C62 C67A 1.483(9) . ?
C62 C63B 1.549(10) . ?
C63A C64A 1.387(11) . ?
C67A C72 1.357(9) . ?
C67A C66A 1.389(11) . ?
C64A C65A 1.379(11) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.393(11) . ?
C65A C68A 1.548(12) . ?
C66A H66A 0.9500 . ?
C68A C71A 1.493(14) . ?
C68A C69A 1.535(13) . ?
C68A C70A 1.551(14) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C63B C64B 1.386(12) . ?
C64B C65B 1.384(12) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.397(13) . ?
C65B C68B 1.535(14) . ?
C66B C67B 1.397(12) . ?
C66B H66B 0.9500 . ?
C67B C72 1.722(10) . ?
C68B C71B 1.495(17) . ?
C68B C69B 1.535(16) . ?
C68B C70B 1.545(18) . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72 C74 1.525(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.384(6) . ?
C73 C78 1.390(6) . ?
C73 O7 1.414(5) . ?
C74 C75 1.392(6) . ?
C75 C76 1.385(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.391(6) . ?
C76 C79 1.529(6) . ?
C77 C78 1.384(5) . ?
C77 H77 0.9500 . ?
C78 C83 1.517(5) . ?
C79 C82 1.521(6) . ?
C79 C80 1.524(6) . ?
C79 C81 1.543(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.506(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O8 1.325(4) . ?
C84 C89 1.390(5) . ?
C84 C85 1.406(6) . ?
C85 C86 1.377(6) . ?
C86 C87 1.395(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(6) . ?
C87 C90 1.529(6) . ?
C88 C89 1.389(5) . ?
C88 H88 0.9500 . ?
C89 C94 1.521(5) . ?
C90 C91 1.521(7) . ?
C90 C92 1.524(7) . ?
C90 C93 1.528(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 O9 1.363(5) . ?
C101 C106 1.398(5) . ?
C101 C102 1.400(6) . ?
C102 C103 1.380(6) . ?
C102 C144 1.526(6) . ?
C103 C104 1.396(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.391(6) . ?
C104 C107 1.537(7) . ?
C105 C106 1.387(6) . ?
C105 H105 0.9500 . ?
C106 C111 1.513(5) . ?
C107 C108 1.520(8) . ?
C107 C109 1.520(7) . ?
C107 C110 1.528(8) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 C113 1.509(5) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 O10 1.385(5) . ?
C112 C113 1.386(6) . ?
C112 C117 1.397(5) . ?
C113 C114 1.393(5) . ?
C114 C9A 1.389(10) . ?
C114 C9B 1.410(13) . ?
C114 H114 0.9500 . ?
C116 C9B 1.344(13) . ?
C116 C117 1.380(6) . ?
C116 C9A 1.438(10) . ?
C116 H116 0.9500 . ?
C117 C122 1.516(6) . ?
C9A C10A 1.526(13) . ?
C10A C11A 1.467(14) . ?
C10A C13A 1.522(13) . ?
C10A C12A 1.546(13) . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C11A H11J 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C9B C10B 1.559(18) . ?
C10B C12B 1.481(18) . ?
C10B C13B 1.572(19) . ?
C10B C11B 1.577(17) . ?
C11B H11K 0.9800 . ?
C11B H11L 0.9800 . ?
C11B H11M 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C122 C124 1.505(6) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C128 1.379(6) . ?
C123 O11 1.383(5) . ?
C123 C124 1.392(6) . ?
C124 C125 1.382(6) . ?
C125 C126 1.388(6) . ?
C125 H125 0.9500 . ?
C126 C127 1.392(6) . ?
C126 C129 1.532(6) . ?
C127 C128 1.398(6) . ?
C127 H127 0.9500 . ?
C128 C133 1.511(6) . ?
C129 C132 1.518(8) . ?
C129 C130 1.526(8) . ?
C129 C131 1.530(8) . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
C132 H13M 0.9800 . ?
C132 H13N 0.9800 . ?
C132 H13O 0.9800 . ?
C133 C135 1.496(7) . ?
C133 H13P 0.9900 . ?
C133 H13Q 0.9900 . ?
C134 O12 1.369(5) . ?
C134 C139 1.385(7) . ?
C134 C135 1.406(6) . ?
C135 C136 1.374(7) . ?
C136 C137 1.377(8) . ?
C136 H136 0.9500 . ?
C137 C138 1.395(7) . ?
C137 C140 1.511(8) . ?
C138 C139 1.383(7) . ?
C138 H138 0.9500 . ?
C139 C144 1.526(6) . ?
C140 C143 1.480(10) . ?
C140 C142 1.504(9) . ?
C140 C141 1.611(12) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C200 N1 1.124(5) . ?
C200 C201 1.461(9) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C611 N60 1.299(19) . ?
C611 C612 1.61(2) . ?
C612 H61C 0.9800 . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C613 N61 1.164(9) . ?
C613 C614 1.431(8) . ?
C614 H61F 0.9800 . ?
C614 H61G 0.9800 . ?
C614 H61H 0.9800 . ?
O1 Sc1 2.110(3) . ?
O1 Sc3 2.149(3) 7_666 ?
O2 Sc1 1.957(3) . ?
O2 Sc5 2.264(5) . ?
O3 Sc2 2.098(2) . ?
O3 Sc1 2.142(3) . ?
O4 Sc4 2.104(2) 7_666 ?
O4 Sc1 2.110(3) . ?
O5 Sc2 2.081(2) . ?
O5 Sc3 2.150(3) . ?
O6 Sc3 1.943(3) . ?
O7 Sc3 2.342(3) . ?
O8 Sc3 1.947(3) . ?
O8 Sc6 2.369(4) . ?
O9 Sc4 2.042(3) . ?
O10 H10 0.8400 . ?
O11 Sc5 2.423(5) . ?
O12 Sc5 2.169(5) . ?
O13 Sc1 2.022(2) 7_666 ?
O13 Sc2 2.105(2) . ?
O13 Sc2 2.163(3) 7_666 ?
O13 Sc4 2.175(3) . ?
O14 Sc4 2.086(3) . ?
O14 Sc3 2.095(3) . ?
O15 Sc4 2.063(3) . ?
O15 Sc2 2.081(3) . ?
O16 Sc4 2.123(3) 7_666 ?
O16 Sc2 2.146(3) . ?
O16 Sc5 2.415(4) 7_666 ?
Sc1 N1 2.300(3) . ?
Sc1 Sc4 3.1917(10) 7_666 ?
Sc1 Sc2 3.1939(9) . ?
Sc1 Sc5 3.654(4) . ?
Sc2 Sc2 3.1993(13) 7_666 ?
Sc2 Sc4 3.2820(10) . ?
Sc2 Sc4 3.3312(10) 7_666 ?
Sc3 Sc6 3.465(3) . ?
Sc4 Sc5 3.509(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N500 C500 1.152(13) . ?
C501 C500 1.429(15) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
Sc6 N520 2.328(8) . ?
Sc6 N510 2.330(9) . ?
N510 C510 1.140(11) . ?
C510 C511 1.448(15) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
N520 C520 1.158(10) . ?
C520 C520 1.90(2) 5_776 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 120.8(4) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 120.1(3) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C45 119.1(4) . . ?
C1 C2 C45 122.7(3) . . ?
C2 C3 C4 123.1(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C7 121.4(4) . . ?
C3 C4 C7 121.8(4) . . ?
C4 C5 C6 123.5(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C11 118.1(4) . . ?
C1 C6 C11 123.4(3) . . ?
C10E C7 C8E 113.2(7) . . ?
C9D C7 C4 109.8(5) . . ?
C10E C7 C4 115.4(6) . . ?
C8E C7 C4 110.0(6) . . ?
C9D C7 C8D 113.9(6) . . ?
C4 C7 C8D 111.5(5) . . ?
C9D C7 C10D 108.6(5) . . ?
C4 C7 C10D 108.9(5) . . ?
C8D C7 C10D 103.8(5) . . ?
C10E C7 C9E 107.3(7) . . ?
C8E C7 C9E 106.1(7) . . ?
C4 C7 C9E 103.8(6) . . ?
C7 C8D H8D1 109.5 . . ?
C7 C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7 C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7 C9D H9D1 109.5 . . ?
C7 C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7 C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C7 C10D H10A 109.5 . . ?
C7 C10D H10B 109.5 . . ?
H10A C10D H10B 109.5 . . ?
C7 C10D H10C 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
C7 C8E H8E1 109.5 . . ?
C7 C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7 C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C7 C9E H9E1 109.5 . . ?
C7 C9E H9E2 109.5 . . ?
H9E1 C9E H9E2 109.5 . . ?
C7 C9E H9E3 109.5 . . ?
H9E1 C9E H9E3 109.5 . . ?
H9E2 C9E H9E3 109.5 . . ?
C7 C10E H10D 109.5 . . ?
C7 C10E H10E 109.5 . . ?
H10D C10E H10E 109.5 . . ?
C7 C10E H10F 109.5 . . ?
H10D C10E H10F 109.5 . . ?
H10E C10E H10F 109.5 . . ?
C13 C11 C6 111.6(3) . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 C17 120.0(4) . . ?
O2 C12 C13 119.0(4) . . ?
C17 C12 C13 121.0(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C11 122.4(4) . . ?
C12 C13 C11 119.4(3) . . ?
C13 C14 C15 122.2(4) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C18 122.4(4) . . ?
C14 C15 C18 119.8(4) . . ?
C15 C16 C17 122.1(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 118.4(4) . . ?
C16 C17 C22 121.3(4) . . ?
C12 C17 C22 120.3(3) . . ?
C19 C18 C21 109.4(6) . . ?
C19 C18 C20 110.0(5) . . ?
C21 C18 C20 106.7(5) . . ?
C19 C18 C15 108.9(5) . . ?
C21 C18 C15 111.7(4) . . ?
C20 C18 C15 110.1(4) . . ?
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 114.5(3) . . ?
C24 C22 H22A 108.6 . . ?
C17 C22 H22A 108.6 . . ?
C24 C22 H22B 108.6 . . ?
C17 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 C28 119.2(3) . . ?
O3 C23 C24 121.1(3) . . ?
C28 C23 C24 119.6(3) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C22 117.3(3) . . ?
C23 C24 C22 124.1(3) . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C27 C26 C25 116.1(3) . . ?
C27 C26 C29 122.6(4) . . ?
C25 C26 C29 121.2(4) . . ?
C26 C27 C28 123.7(4) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C27 C28 C23 118.7(4) . . ?
C27 C28 C33 119.9(3) . . ?
C23 C28 C33 121.2(3) . . ?
C31 C29 C30 108.8(4) . . ?
C31 C29 C32 108.0(4) . . ?
C30 C29 C32 108.3(4) . . ?
C31 C29 C26 111.3(4) . . ?
C30 C29 C26 109.3(4) . . ?
C32 C29 C26 110.9(4) . . ?
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 110.4(3) . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
C28 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O4 C34 C39 119.8(3) . . ?
O4 C34 C35 119.0(3) . . ?
C39 C34 C35 121.2(3) . . ?
C36 C35 C34 117.5(4) . . ?
C36 C35 C33 119.5(4) . . ?
C34 C35 C33 122.7(3) . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C40 122.9(4) . . ?
C36 C37 C40 119.5(4) . . ?
C37 C38 C39 122.2(4) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 118.6(4) . . ?
C34 C39 C45 121.2(3) . . ?
C38 C39 C45 120.1(4) . . ?
C42 C40 C44 118.8(6) . . ?
C42 C40 C37 113.7(5) . . ?
C44 C40 C37 112.0(5) . . ?
C42 C40 C41 100.9(6) . . ?
C44 C40 C41 104.4(6) . . ?
C37 C40 C41 104.8(5) . . ?
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 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C51 C52 121.1(3) . . ?
O5 C51 C56 119.6(3) . . ?
C52 C51 C56 119.2(4) . . ?
C51 C52 C53 119.7(4) . . ?
C51 C52 C94 122.6(3) . . ?
C53 C52 C94 117.7(4) . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 C53 117.3(4) . . ?
C55 C54 C57 120.4(4) . . ?
C53 C54 C57 122.2(5) . . ?
C56 C55 C54 122.6(4) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C51 119.0(4) . . ?
C55 C56 C61 118.7(4) . . ?
C51 C56 C61 122.3(4) . . ?
C59 C57 C60 110.8(7) . . ?
C59 C57 C58 106.8(5) . . ?
C60 C57 C58 108.2(7) . . ?
C59 C57 C54 111.4(5) . . ?
C60 C57 C54 111.1(5) . . ?
C58 C57 C54 108.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63B C61 C56 104.1(5) . . ?
C56 C61 C63A 120.4(4) . . ?
C56 C61 H61A 107.2 . . ?
C63A C61 H61A 107.2 . . ?
C56 C61 H61B 107.2 . . ?
C63A C61 H61B 107.2 . . ?
H61A C61 H61B 106.9 . . ?
C63A C62 O6 117.6(5) . . ?
O6 C62 C67B 124.9(5) . . ?
C63A C62 C67A 123.7(5) . . ?
O6 C62 C67A 113.0(5) . . ?
O6 C62 C63B 117.7(4) . . ?
C67B C62 C63B 112.7(6) . . ?
C62 C63A C64A 119.1(7) . . ?
C62 C63A C61 120.4(6) . . ?
C64A C63A C61 120.3(7) . . ?
C72 C67A C66A 121.2(7) . . ?
C72 C67A C62 124.6(6) . . ?
C66A C67A C62 113.9(7) . . ?
C65A C64A C63A 121.6(8) . . ?
C65A C64A H64A 119.2 . . ?
C63A C64A H64A 119.2 . . ?
C64A C65A C66A 118.7(7) . . ?
C64A C65A C68A 119.8(8) . . ?
C66A C65A C68A 121.2(7) . . ?
C67A C66A C65A 121.8(7) . . ?
C67A C66A H66A 119.1 . . ?
C65A C66A H66A 119.1 . . ?
C71A C68A C69A 108.3(8) . . ?
C71A C68A C65A 110.2(8) . . ?
C69A C68A C65A 112.7(8) . . ?
C71A C68A C70A 108.3(8) . . ?
C69A C68A C70A 107.6(8) . . ?
C65A C68A C70A 109.7(7) . . ?
C68A C69A H69A 109.5 . . ?
C68A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C68A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C68A C70A H70A 109.5 . . ?
C68A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C68A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68A C71A H71A 109.5 . . ?
C68A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C68A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C64B C63B C61 129.0(8) . . ?
C64B C63B C62 120.3(7) . . ?
C61 C63B C62 110.5(6) . . ?
C65B C64B C63B 122.5(9) . . ?
C65B C64B H64B 118.7 . . ?
C63B C64B H64B 118.7 . . ?
C64B C65B C66B 117.2(8) . . ?
C64B C65B C68B 122.8(9) . . ?
C66B C65B C68B 120.0(8) . . ?
C67B C66B C65B 122.1(8) . . ?
C67B C66B H66B 118.9 . . ?
C65B C66B H66B 118.9 . . ?
C62 C67B C66B 124.9(8) . . ?
C62 C67B C72 109.0(6) . . ?
C66B C67B C72 125.9(7) . . ?
C71B C68B C69B 108.0(10) . . ?
C71B C68B C65B 111.9(10) . . ?
C69B C68B C65B 112.2(9) . . ?
C71B C68B C70B 109.0(10) . . ?
C69B C68B C70B 108.1(10) . . ?
C65B C68B C70B 107.4(10) . . ?
C68B C69B H69D 109.5 . . ?
C68B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C68B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C68B C70B H70D 109.5 . . ?
C68B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C68B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68B C71B H71D 109.5 . . ?
C68B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C68B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C67A C72 C74 123.1(5) . . ?
C74 C72 C67B 105.3(4) . . ?
C67A C72 H72A 106.5 . . ?
C74 C72 H72A 106.5 . . ?
C67A C72 H72B 106.5 . . ?
C74 C72 H72B 106.5 . . ?
H72A C72 H72B 106.5 . . ?
C74 C73 C78 122.1(4) . . ?
C74 C73 O7 121.1(4) . . ?
C78 C73 O7 116.8(3) . . ?
C73 C74 C75 117.5(4) . . ?
C73 C74 C72 124.3(4) . . ?
C75 C74 C72 118.2(4) . . ?
C76 C75 C74 122.7(4) . . ?
C76 C75 H75 118.6 . . ?
C74 C75 H75 118.6 . . ?
C75 C76 C77 117.1(4) . . ?
C75 C76 C79 122.8(4) . . ?
C77 C76 C79 120.0(4) . . ?
C78 C77 C76 122.5(4) . . ?
C78 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
C77 C78 C73 117.8(4) . . ?
C77 C78 C83 118.6(4) . . ?
C73 C78 C83 123.6(4) . . ?
C82 C79 C80 108.3(4) . . ?
C82 C79 C76 109.8(4) . . ?
C80 C79 C76 112.4(4) . . ?
C82 C79 C81 110.1(4) . . ?
C80 C79 C81 108.8(4) . . ?
C76 C79 C81 107.5(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C78 114.7(3) . . ?
C85 C83 H83A 108.6 . . ?
C78 C83 H83A 108.6 . . ?
C85 C83 H83B 108.6 . . ?
C78 C83 H83B 108.6 . . ?
H83A C83 H83B 107.6 . . ?
O8 C84 C89 121.0(4) . . ?
O8 C84 C85 118.7(3) . . ?
C89 C84 C85 120.4(4) . . ?
C86 C85 C84 118.7(4) . . ?
C86 C85 C83 123.4(4) . . ?
C84 C85 C83 117.9(4) . . ?
C85 C86 C87 122.4(4) . . ?
C85 C86 H86 118.8 . . ?
C87 C86 H86 118.8 . . ?
C88 C87 C86 117.4(4) . . ?
C88 C87 C90 123.2(4) . . ?
C86 C87 C90 119.4(4) . . ?
C87 C88 C89 122.1(4) . . ?
C87 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C84 118.9(4) . . ?
C88 C89 C94 121.3(3) . . ?
C84 C89 C94 119.6(3) . . ?
C91 C90 C92 108.8(4) . . ?
C91 C90 C93 108.9(4) . . ?
C92 C90 C93 107.8(4) . . ?
C91 C90 C87 110.2(4) . . ?
C92 C90 C87 109.0(4) . . ?
C93 C90 C87 112.0(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 C52 115.6(3) . . ?
C89 C94 H94A 108.4 . . ?
C52 C94 H94A 108.4 . . ?
C89 C94 H94B 108.4 . . ?
C52 C94 H94B 108.4 . . ?
H94A C94 H94B 107.4 . . ?
O9 C101 C106 119.4(3) . . ?
O9 C101 C102 121.3(4) . . ?
C106 C101 C102 119.3(4) . . ?
C103 C102 C101 119.2(4) . . ?
C103 C102 C144 117.4(4) . . ?
C101 C102 C144 123.2(4) . . ?
C102 C103 C104 123.0(4) . . ?
C102 C103 H103 118.5 . . ?
C104 C103 H103 118.5 . . ?
C105 C104 C103 116.3(4) . . ?
C105 C104 C107 124.0(4) . . ?
C103 C104 C107 119.7(4) . . ?
C106 C105 C104 122.6(4) . . ?
C106 C105 H105 118.7 . . ?
C104 C105 H105 118.7 . . ?
C105 C106 C101 119.5(4) . . ?
C105 C106 C111 120.2(3) . . ?
C101 C106 C111 120.3(4) . . ?
C108 C107 C109 107.6(5) . . ?
C108 C107 C110 109.6(5) . . ?
C109 C107 C110 109.4(5) . . ?
C108 C107 C104 112.0(4) . . ?
C109 C107 C104 109.9(4) . . ?
C110 C107 C104 108.3(5) . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C110 H11C 109.5 . . ?
C107 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C113 C111 C106 113.7(3) . . ?
C113 C111 H11F 108.8 . . ?
C106 C111 H11F 108.8 . . ?
C113 C111 H11G 108.8 . . ?
C106 C111 H11G 108.8 . . ?
H11F C111 H11G 107.7 . . ?
O10 C112 C113 121.0(3) . . ?
O10 C112 C117 117.1(3) . . ?
C113 C112 C117 122.0(4) . . ?
C112 C113 C114 117.5(3) . . ?
C112 C113 C111 122.6(3) . . ?
C114 C113 C111 119.8(4) . . ?
C9A C114 C113 124.3(5) . . ?
C113 C114 C9B 119.9(6) . . ?
C9A C114 H114 117.9 . . ?
C113 C114 H114 117.9 . . ?
C9B C116 C117 121.6(6) . . ?
C117 C116 C9A 123.2(5) . . ?
C117 C116 H116 118.4 . . ?
C9A C116 H116 118.4 . . ?
C116 C117 C112 117.8(4) . . ?
C116 C117 C122 120.0(4) . . ?
C112 C117 C122 122.1(4) . . ?
C114 C9A C116 113.9(7) . . ?
C114 C9A C10A 120.5(7) . . ?
C116 C9A C10A 124.6(7) . . ?
C11A C10A C13A 108.6(8) . . ?
C11A C10A C9A 111.9(8) . . ?
C13A C10A C9A 109.1(8) . . ?
C11A C10A C12A 108.9(8) . . ?
C13A C10A C12A 109.9(8) . . ?
C9A C10A C12A 108.4(8) . . ?
C10A C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C10A C11A H11J 109.5 . . ?
H11H C11A H11J 109.5 . . ?
H11I C11A H11J 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C116 C9B C114 118.6(9) . . ?
C116 C9B C10B 118.7(10) . . ?
C114 C9B C10B 121.7(10) . . ?
C12B C10B C9B 113.7(11) . . ?
C12B C10B C13B 111.4(11) . . ?
C9B C10B C13B 111.6(11) . . ?
C12B C10B C11B 105.9(10) . . ?
C9B C10B C11B 105.9(10) . . ?
C13B C10B C11B 107.8(10) . . ?
C10B C11B H11K 109.5 . . ?
C10B C11B H11L 109.5 . . ?
H11K C11B H11L 109.5 . . ?
C10B C11B H11M 109.5 . . ?
H11K C11B H11M 109.5 . . ?
H11L C11B H11M 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C124 C122 C117 112.8(3) . . ?
C124 C122 H12G 109.0 . . ?
C117 C122 H12G 109.0 . . ?
C124 C122 H12H 109.0 . . ?
C117 C122 H12H 109.0 . . ?
H12G C122 H12H 107.8 . . ?
C128 C123 O11 118.3(4) . . ?
C128 C123 C124 121.8(4) . . ?
O11 C123 C124 119.9(4) . . ?
C125 C124 C123 117.9(4) . . ?
C125 C124 C122 120.1(4) . . ?
C123 C124 C122 121.9(4) . . ?
C124 C125 C126 122.7(4) . . ?
C124 C125 H125 118.7 . . ?
C126 C125 H125 118.7 . . ?
C125 C126 C127 117.6(4) . . ?
C125 C126 C129 120.5(4) . . ?
C127 C126 C129 121.8(4) . . ?
C126 C127 C128 121.5(4) . . ?
C126 C127 H127 119.3 . . ?
C128 C127 H127 119.3 . . ?
C123 C128 C127 118.5(4) . . ?
C123 C128 C133 122.3(4) . . ?
C127 C128 C133 119.1(4) . . ?
C132 C129 C130 106.9(5) . . ?
C132 C129 C131 111.1(5) . . ?
C130 C129 C131 108.3(5) . . ?
C132 C129 C126 112.4(4) . . ?
C130 C129 C126 110.3(5) . . ?
C131 C129 C126 107.9(5) . . ?
C129 C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?
C129 C130 H13I 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C129 C131 H13J 109.5 . . ?
C129 C131 H13K 109.5 . . ?
H13J C131 H13K 109.5 . . ?
C129 C131 H13L 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
C129 C132 H13M 109.5 . . ?
C129 C132 H13N 109.5 . . ?
H13M C132 H13N 109.5 . . ?
C129 C132 H13O 109.5 . . ?
H13M C132 H13O 109.5 . . ?
H13N C132 H13O 109.5 . . ?
C135 C133 C128 111.6(4) . . ?
C135 C133 H13P 109.3 . . ?
C128 C133 H13P 109.3 . . ?
C135 C133 H13Q 109.3 . . ?
C128 C133 H13Q 109.3 . . ?
H13P C133 H13Q 108.0 . . ?
O12 C134 C139 118.9(4) . . ?
O12 C134 C135 119.9(4) . . ?
C139 C134 C135 121.1(4) . . ?
C136 C135 C134 117.5(5) . . ?
C136 C135 C133 120.7(4) . . ?
C134 C135 C133 121.7(4) . . ?
C135 C136 C137 123.4(5) . . ?
C135 C136 H136 118.3 . . ?
C137 C136 H136 118.3 . . ?
C136 C137 C138 117.4(5) . . ?
C136 C137 C140 119.3(5) . . ?
C138 C137 C140 123.3(6) . . ?
C139 C138 C137 121.8(5) . . ?
C139 C138 H138 119.1 . . ?
C137 C138 H138 119.1 . . ?
C138 C139 C134 118.8(4) . . ?
C138 C139 C144 120.6(5) . . ?
C134 C139 C144 120.5(4) . . ?
C143 C140 C142 113.4(7) . . ?
C143 C140 C137 113.0(5) . . ?
C142 C140 C137 110.7(5) . . ?
C143 C140 C141 105.9(6) . . ?
C142 C140 C141 106.6(6) . . ?
C137 C140 C141 106.6(7) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C102 C144 C139 110.4(3) . . ?
C102 C144 H14J 109.6 . . ?
C139 C144 H14J 109.6 . . ?
C102 C144 H14K 109.6 . . ?
C139 C144 H14K 109.6 . . ?
H14J C144 H14K 108.1 . . ?
N1 C200 C201 172.3(6) . . ?
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 . . ?
N60 C611 C612 173.9(18) . . ?
C611 C612 H61C 109.5 . . ?
C611 C612 H61D 109.5 . . ?
H61C C612 H61D 109.5 . . ?
C611 C612 H61E 109.5 . . ?
H61C C612 H61E 109.5 . . ?
H61D C612 H61E 109.5 . . ?
N61 C613 C614 177.1(7) . . ?
C613 C614 H61F 109.5 . . ?
C613 C614 H61G 109.5 . . ?
H61F C614 H61G 109.5 . . ?
C613 C614 H61H 109.5 . . ?
H61F C614 H61H 109.5 . . ?
H61G C614 H61H 109.5 . . ?
C1 O1 Sc1 110.6(2) . . ?
C1 O1 Sc3 126.1(2) . 7_666 ?
Sc1 O1 Sc3 123.12(11) . 7_666 ?
C12 O2 Sc1 128.3(2) . . ?
C12 O2 Sc5 111.5(2) . . ?
Sc1 O2 Sc5 119.77(15) . . ?
C23 O3 Sc2 148.2(2) . . ?
C23 O3 Sc1 113.9(2) . . ?
Sc2 O3 Sc1 97.73(10) . . ?
C34 O4 Sc4 141.2(2) . 7_666 ?
C34 O4 Sc1 120.3(2) . . ?
Sc4 O4 Sc1 98.46(10) 7_666 . ?
C51 O5 Sc2 119.2(2) . . ?
C51 O5 Sc3 114.6(2) . . ?
Sc2 O5 Sc3 125.57(12) . . ?
C62 O6 Sc3 172.4(3) . . ?
C73 O7 Sc3 116.0(2) . . ?
C84 O8 Sc3 153.7(2) . . ?
C84 O8 Sc6 99.4(2) . . ?
Sc3 O8 Sc6 106.40(14) . . ?
C101 O9 Sc4 131.5(2) . . ?
C112 O10 H10 109.5 . . ?
C123 O11 Sc5 149.9(3) . . ?
C134 O12 Sc5 154.2(3) . . ?
Sc1 O13 Sc2 152.01(13) 7_666 . ?
Sc1 O13 Sc2 99.42(10) 7_666 7_666 ?
Sc2 O13 Sc2 97.10(10) . 7_666 ?
Sc1 O13 Sc4 98.93(10) 7_666 . ?
Sc2 O13 Sc4 100.14(10) . . ?
Sc2 O13 Sc4 100.31(10) 7_666 . ?
Sc4 O14 Sc3 127.05(14) . . ?
Sc4 O15 Sc2 104.74(11) . . ?
Sc4 O16 Sc2 102.59(11) 7_666 . ?
Sc4 O16 Sc5 101.12(14) 7_666 7_666 ?
Sc2 O16 Sc5 114.08(14) . 7_666 ?
O2 Sc1 O13 103.19(10) . 7_666 ?
O2 Sc1 O1 94.02(11) . . ?
O13 Sc1 O1 94.47(10) 7_666 . ?
O2 Sc1 O4 174.03(10) . . ?
O13 Sc1 O4 82.24(10) 7_666 . ?
O1 Sc1 O4 87.98(10) . . ?
O2 Sc1 O3 90.69(11) . . ?
O13 Sc1 O3 82.38(10) 7_666 . ?
O1 Sc1 O3 174.84(10) . . ?
O4 Sc1 O3 87.54(10) . . ?
O2 Sc1 N1 87.47(11) . . ?
O13 Sc1 N1 166.77(11) 7_666 . ?
O1 Sc1 N1 92.54(10) . . ?
O4 Sc1 N1 86.82(10) . . ?
O3 Sc1 N1 89.77(10) . . ?
O2 Sc1 Sc4 145.05(8) . 7_666 ?
O13 Sc1 Sc4 42.31(7) 7_666 7_666 ?
O1 Sc1 Sc4 85.37(7) . 7_666 ?
O4 Sc1 Sc4 40.69(7) . 7_666 ?
O3 Sc1 Sc4 89.56(7) . 7_666 ?
N1 Sc1 Sc4 127.48(8) . 7_666 ?
O2 Sc1 Sc2 96.23(8) . . ?
O13 Sc1 Sc2 41.93(7) 7_666 . ?
O1 Sc1 Sc2 136.41(7) . . ?
O4 Sc1 Sc2 86.14(7) . . ?
O3 Sc1 Sc2 40.61(6) . . ?
N1 Sc1 Sc2 130.09(8) . . ?
Sc4 Sc1 Sc2 62.89(2) 7_666 . ?
O2 Sc1 Sc5 32.53(9) . . ?
O13 Sc1 Sc5 71.46(9) 7_666 . ?
O1 Sc1 Sc5 89.43(9) . . ?
O4 Sc1 Sc5 153.28(9) . . ?
O3 Sc1 Sc5 93.42(9) . . ?
N1 Sc1 Sc5 119.86(10) . . ?
Sc4 Sc1 Sc5 112.59(6) 7_666 . ?
Sc2 Sc1 Sc5 77.55(6) . . ?
O15 Sc2 O5 98.07(10) . . ?
O15 Sc2 O3 84.98(10) . . ?
O5 Sc2 O3 109.74(10) . . ?
O15 Sc2 O13 77.52(10) . . ?
O5 Sc2 O13 90.27(10) . . ?
O3 Sc2 O13 155.16(10) . . ?
O15 Sc2 O16 169.85(10) . . ?
O5 Sc2 O16 91.16(10) . . ?
O3 Sc2 O16 95.88(10) . . ?
O13 Sc2 O16 98.35(10) . . ?
O15 Sc2 O13 91.82(10) . 7_666 ?
O5 Sc2 O13 166.50(10) . 7_666 ?
O3 Sc2 O13 80.15(9) . 7_666 ?
O13 Sc2 O13 82.90(10) . 7_666 ?
O16 Sc2 O13 78.40(10) . 7_666 ?
O15 Sc2 Sc1 85.30(7) . . ?
O5 Sc2 Sc1 151.07(7) . . ?
O3 Sc2 Sc1 41.66(7) . . ?
O13 Sc2 Sc1 118.38(7) . . ?
O16 Sc2 Sc1 88.65(7) . . ?
O13 Sc2 Sc1 38.65(6) 7_666 . ?
O15 Sc2 Sc2 83.07(7) . 7_666 ?
O5 Sc2 Sc2 131.35(8) . 7_666 ?
O3 Sc2 Sc2 118.77(8) . 7_666 ?
O13 Sc2 Sc2 42.15(7) . 7_666 ?
O16 Sc2 Sc2 87.69(7) . 7_666 ?
O13 Sc2 Sc2 40.75(6) 7_666 7_666 ?
Sc1 Sc2 Sc2 77.56(3) . 7_666 ?
O15 Sc2 Sc4 37.44(7) . . ?
O5 Sc2 Sc4 90.08(7) . . ?
O3 Sc2 Sc4 121.95(8) . . ?
O13 Sc2 Sc4 40.72(7) . . ?
O16 Sc2 Sc4 139.06(7) . . ?
O13 Sc2 Sc4 92.26(7) 7_666 . ?
Sc1 Sc2 Sc4 108.66(3) . . ?
Sc2 Sc2 Sc4 61.84(2) 7_666 . ?
O15 Sc2 Sc4 131.78(8) . 7_666 ?
O5 Sc2 Sc4 129.28(8) . 7_666 ?
O3 Sc2 Sc4 86.61(7) . 7_666 ?
O13 Sc2 Sc4 91.98(7) . 7_666 ?
O16 Sc2 Sc4 38.46(7) . 7_666 ?
O13 Sc2 Sc4 39.97(7) 7_666 7_666 ?
Sc1 Sc2 Sc4 58.52(2) . 7_666 ?
Sc2 Sc2 Sc4 60.30(3) 7_666 7_666 ?
Sc4 Sc2 Sc4 122.14(2) . 7_666 ?
O6 Sc3 O8 95.02(14) . . ?
O6 Sc3 O14 174.90(12) . . ?
O8 Sc3 O14 88.90(11) . . ?
O6 Sc3 O1 90.69(13) . 7_666 ?
O8 Sc3 O1 161.95(11) . 7_666 ?
O14 Sc3 O1 84.61(10) . 7_666 ?
O6 Sc3 O5 89.83(11) . . ?
O8 Sc3 O5 86.78(10) . . ?
O14 Sc3 O5 93.65(10) . . ?
O1 Sc3 O5 110.39(10) 7_666 . ?
O6 Sc3 O7 79.66(12) . . ?
O8 Sc3 O7 79.95(10) . . ?
O14 Sc3 O7 97.86(10) . . ?
O1 Sc3 O7 84.26(10) 7_666 . ?
O5 Sc3 O7 162.21(10) . . ?
O6 Sc3 Sc6 54.45(13) . . ?
O8 Sc3 Sc6 40.98(9) . . ?
O14 Sc3 Sc6 129.74(9) . . ?
O1 Sc3 Sc6 143.65(9) 7_666 . ?
O5 Sc3 Sc6 82.30(9) . . ?
O7 Sc3 Sc6 79.91(9) . . ?
O9 Sc4 O15 100.68(11) . . ?
O9 Sc4 O14 91.76(11) . . ?
O15 Sc4 O14 87.85(10) . . ?
O9 Sc4 O4 104.24(11) . 7_666 ?
O15 Sc4 O4 155.05(10) . 7_666 ?
O14 Sc4 O4 90.24(10) . 7_666 ?
O9 Sc4 O16 97.73(11) . 7_666 ?
O15 Sc4 O16 86.43(10) . 7_666 ?
O14 Sc4 O16 169.69(11) . 7_666 ?
O4 Sc4 O16 91.33(10) 7_666 7_666 ?
O9 Sc4 O13 175.36(10) . . ?
O15 Sc4 O13 76.33(9) . . ?
O14 Sc4 O13 91.67(10) . . ?
O4 Sc4 O13 78.87(9) 7_666 . ?
O16 Sc4 O13 78.64(10) 7_666 . ?
O9 Sc4 Sc1 144.80(8) . 7_666 ?
O15 Sc4 Sc1 114.22(7) . 7_666 ?
O14 Sc4 Sc1 85.41(7) . 7_666 ?
O4 Sc4 Sc1 40.85(7) 7_666 7_666 ?
O16 Sc4 Sc1 89.11(7) 7_666 7_666 ?
O13 Sc4 Sc1 38.75(6) . 7_666 ?
O9 Sc4 Sc2 138.29(8) . . ?
O15 Sc4 Sc2 37.82(7) . . ?
O14 Sc4 Sc2 84.30(8) . . ?
O4 Sc4 Sc2 117.25(7) 7_666 . ?
O16 Sc4 Sc2 85.92(7) 7_666 . ?
O13 Sc4 Sc2 39.14(6) . . ?
Sc1 Sc4 Sc2 76.41(2) 7_666 . ?
O9 Sc4 Sc2 136.66(8) . 7_666 ?
O15 Sc4 Sc2 79.97(8) . 7_666 ?
O14 Sc4 Sc2 131.36(8) . 7_666 ?
O4 Sc4 Sc2 82.73(7) 7_666 7_666 ?
O16 Sc4 Sc2 38.95(7) 7_666 7_666 ?
O13 Sc4 Sc2 39.72(7) . 7_666 ?
Sc1 Sc4 Sc2 58.59(2) 7_666 7_666 ?
Sc2 Sc4 Sc2 57.86(2) . 7_666 ?
O9 Sc4 Sc5 76.81(10) . . ?
O15 Sc4 Sc5 55.59(9) . . ?
O14 Sc4 Sc5 137.60(9) . . ?
O4 Sc4 Sc5 132.06(10) 7_666 . ?
O16 Sc4 Sc5 42.47(9) 7_666 . ?
O13 Sc4 Sc5 98.55(9) . . ?
Sc1 Sc4 Sc5 126.51(7) 7_666 . ?
Sc2 Sc4 Sc5 78.57(7) . . ?
Sc2 Sc4 Sc5 68.02(7) 7_666 . ?
C200 N1 Sc1 167.9(3) . . ?
C2 C45 C39 111.6(3) . . ?
C2 C45 H45A 109.3 . . ?
C39 C45 H45A 109.3 . . ?
C2 C45 H45B 109.3 . . ?
C39 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C500 C501 H50A 109.5 . . ?
C500 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C500 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
N500 C500 C501 177.9(12) . . ?
N520 Sc6 N510 92.9(3) . . ?
N520 Sc6 O8 103.9(2) . . ?
N510 Sc6 O8 161.5(3) . . ?
N520 Sc6 Sc3 136.4(2) . . ?
N510 Sc6 Sc3 130.4(2) . . ?
O8 Sc6 Sc3 32.62(8) . . ?
C510 N510 Sc6 157.7(7) . . ?
N510 C510 C511 177.8(11) . . ?
C510 C511 H51A 109.5 . . ?
C510 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C510 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C520 N520 Sc6 155.9(7) . . ?
N520 C520 C520 155.6(12) . 5_776 ?
O12 Sc5 O2 93.50(17) . . ?
O12 Sc5 O16 108.84(19) . 7_666 ?
O2 Sc5 O16 120.77(19) . 7_666 ?
O12 Sc5 O11 73.32(16) . . ?
O2 Sc5 O11 137.3(2) . . ?
O16 Sc5 O11 101.91(17) 7_666 . ?
O12 Sc5 Sc4 74.74(13) . . ?
O2 Sc5 Sc4 111.42(15) . . ?
O16 Sc5 Sc4 36.41(8) 7_666 . ?
O11 Sc5 Sc4 104.07(15) . . ?
O12 Sc5 Sc1 110.81(15) . . ?
O2 Sc5 Sc1 27.70(8) . . ?
O16 Sc5 Sc1 93.98(13) 7_666 . ?
O11 Sc5 Sc1 161.35(17) . . ?
Sc4 Sc5 Sc1 94.50(9) . . ?

_refine_diff_density_max         2.674
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.084



