#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707555
loop_
_publ_author_name
'Alshamrani, Abdullah Fahad A.'
'Santoro, Orlando'
'Prior, Timothy J.'
'Alamri, Mohammed A.'
'Stasiuk, Graeme J.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Scandium calix[n]arenes (n = 4, 6, 8): structural,
 cytotoxicity and ring opening polymerization studies.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8302
_journal_page_last               8306
_journal_paper_doi               10.1039/d1dt01330k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C94 H127 O11 S3 Sc, 0.5(C2 H6 O S), 4.5(C2 H3 N)'
_chemical_formula_sum            'C104 H143.5 N4.5 O11.5 S3.5 Sc'
_chemical_formula_weight         1797.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.9761(13)
_cell_angle_beta                 90.0656(13)
_cell_angle_gamma                110.8224(13)
_cell_formula_units_Z            4
_cell_length_a                   16.6936(2)
_cell_length_b                   18.2801(3)
_cell_length_c                   37.5436(6)
_cell_measurement_reflns_used    26874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.5830
_cell_measurement_theta_min      2.7020
_cell_volume                     10440.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            149975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54870
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2323
_refine_ls_number_reflns         29958
_refine_ls_number_restraints     1331
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1180P)²+2.1507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18922
_reflns_number_total             29958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           3-cr574
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_formula_sum        'C104 H143.50 N4.50 O11.50 S3.50 Sc'
_cod_database_code               7707555
_shelx_shelxl_version_number     2018/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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
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) . . . . ?
