#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:26:55 +0200 (lun 05 de jul de 2021) $
#$Revision: 267138 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/75/7707556.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_7707556
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
;
 C184 H220 N4 O24 Sc8, 7(C2 H3 N) [+ 10 MeCN]
;
_chemical_formula_sum            'C198 H241 N11 O24 Sc8'
_chemical_formula_weight         3518.68
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.199(2)
_cell_angle_beta                 91.063(2)
_cell_angle_gamma                90.255(2)
_cell_formula_units_Z            2
_cell_length_a                   17.3731(5)
_cell_length_b                   18.3311(5)
_cell_length_c                   33.3576(7)
_cell_measurement_reflns_used    13595
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.404
_cell_measurement_theta_min      5.283
_cell_volume                     10621.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62800
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.327
_diffrn_reflns_theta_min         2.650
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.76395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       blade
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2025
_refine_ls_number_reflns         62800
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33409
_reflns_number_total             62800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_database_code               7707556
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.61311(6) 0.74003(6) 0.73670(3) 0.0394(2) Uani 1 1 d . . . . .
Sc2 Sc 0.50283(6) 0.76793(6) 0.81208(3) 0.0401(3) Uani 1 1 d . . . . .
Sc3 Sc 0.67315(6) 0.70700(6) 0.84027(3) 0.0402(3) Uani 1 1 d . . . . .
Sc4 Sc 0.55074(6) 0.59009(6) 0.80416(3) 0.0406(3) Uani 1 1 d . . . . .
Sc5 Sc 0.75366(6) 0.59158(6) 0.76395(3) 0.0397(2) Uani 1 1 d . . . . .
Sc6 Sc 0.60594(6) 0.52717(6) 0.72135(3) 0.0425(3) Uani 1 1 d . . . . .
Sc7 Sc 0.77569(6) 0.46313(6) 0.70213(3) 0.0435(3) Uani 1 1 d . . . . .
Sc8 Sc 0.70617(6) 0.65766(6) 0.66981(3) 0.0418(3) Uani 1 1 d . . . . .
O1 O 0.6433(2) 0.7658(2) 0.67963(10) 0.0432(9) Uani 1 1 d . . . . .
O2 O 0.6278(2) 0.6455(2) 0.62719(11) 0.0540(10) Uani 1 1 d . . . . .
O3 O 0.7722(2) 0.5805(2) 0.62672(10) 0.0485(10) Uani 1 1 d . . . . .
O4 O 0.7936(2) 0.7202(2) 0.65817(11) 0.0473(9) Uani 1 1 d . . . . .
O5 O 0.5001(2) 0.7701(2) 0.74699(10) 0.0464(9) Uani 1 1 d . . . . .
O6 O 0.45174(18) 0.6564(2) 0.80851(10) 0.0419(9) Uani 1 1 d . . . . .
O7 O 0.4093(2) 0.7896(2) 0.83905(11) 0.0474(9) Uani 1 1 d . . . . .
O8 O 0.5239(2) 0.8776(2) 0.80505(11) 0.0486(10) Uani 1 1 d . . . . .
O9 O 0.6163(2) 0.6105(2) 0.85755(10) 0.0432(9) Uani 1 1 d . . . . .
O10 O 0.7651(2) 0.6434(2) 0.81950(10) 0.0408(9) Uani 1 1 d . . . . .
O11 O 0.7293(2) 0.7997(2) 0.82635(10) 0.0453(9) Uani 1 1 d . . . . .
O12 O 0.5798(2) 0.7657(2) 0.86265(10) 0.0435(9) Uani 1 1 d . . . . .
O13 O 0.6590(2) 0.4277(2) 0.71320(11) 0.0446(9) Uani 1 1 d . . . . .
O14 O 0.7578(2) 0.4461(2) 0.64329(11) 0.0465(9) Uani 1 1 d . . . . .
O15 O 0.8855(2) 0.5022(2) 0.69683(11) 0.0486(10) Uani 1 1 d . . . . .
O16 O 0.7899(2) 0.4830(2) 0.76493(10) 0.0418(9) Uani 1 1 d . . . . .
O17 O 0.59675(18) 0.69929(19) 0.79413(9) 0.0362(8) Uani 1 1 d . . . . .
O18 O 0.6491(2) 0.8425(2) 0.76456(11) 0.0491(10) Uani 1 1 d . . . . .
O19 O 0.6461(2) 0.56081(19) 0.77475(10) 0.0414(9) Uani 1 1 d . . . . .
O20 O 0.72620(19) 0.69532(19) 0.73688(10) 0.0389(8) Uani 1 1 d . . . . .
O21 O 0.5903(2) 0.63897(19) 0.70619(10) 0.0408(8) Uani 1 1 d . . . . .
O22 O 0.72104(19) 0.55969(19) 0.70412(10) 0.0392(8) Uani 1 1 d . . . . .
O23 O 0.5089(2) 0.5253(2) 0.75653(11) 0.0466(9) Uani 1 1 d . . . . .
O24 O 0.8700(2) 0.6168(2) 0.74217(11) 0.0487(10) Uani 1 1 d . . . . .
C1 C 0.6310(3) 0.8188(3) 0.65154(15) 0.0392(12) Uani 1 1 d . . . . .
C2 C 0.6857(3) 0.8753(3) 0.64696(15) 0.0421(13) Uani 1 1 d . . . . .
C3 C 0.6665(4) 0.9318(3) 0.62140(16) 0.0485(14) Uani 1 1 d . . . . .
H3 H 0.702683 0.970481 0.618841 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5984(4) 0.9363(3) 0.59920(16) 0.0512(15) Uani 1 1 d . . . . .
C5 C 0.5493(4) 0.8765(3) 0.60188(16) 0.0500(15) Uani 1 1 d . . . . .
H5 H 0.503527 0.875698 0.585882 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5648(3) 0.8175(3) 0.62719(15) 0.0435(13) Uani 1 1 d . . . . .
C7 C 0.5798(4) 1.0021(4) 0.57315(18) 0.0603(17) Uani 1 1 d . . . . .
C8 C 0.6359(5) 1.0052(4) 0.5383(2) 0.075(2) Uani 1 1 d . . . . .
H8A H 0.624048 1.047494 0.521493 0.112 Uiso 1 1 calc R U . . .
H8B H 0.688729 1.009490 0.548966 0.112 Uiso 1 1 calc R U . . .
H8C H 0.630967 0.960482 0.522258 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4967(5) 0.9978(4) 0.5552(2) 0.079(2) Uani 1 1 d . . . . .
H9A H 0.486733 1.040970 0.538676 0.118 Uiso 1 1 calc R U . . .
H9B H 0.491188 0.953790 0.538666 0.118 Uiso 1 1 calc R U . . .
H9C H 0.459675 0.996077 0.577028 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5849(5) 1.0716(4) 0.5985(2) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.572843 1.113872 0.581676 0.121 Uiso 1 1 calc R U . . .
H10B H 0.547984 1.068631 0.620322 0.121 Uiso 1 1 calc R U . . .
H10C H 0.637103 1.076800 0.609808 0.121 Uiso 1 1 calc R U . . .
C11 C 0.5094(3) 0.7530(3) 0.62681(17) 0.0484(14) Uani 1 1 d . . . . .
H11A H 0.515180 0.726203 0.652385 0.058 Uiso 1 1 calc R U . . .
H11B H 0.455946 0.771377 0.624950 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5816(3) 0.6495(3) 0.59430(16) 0.0465(14) Uani 1 1 d . . . . .
C13 C 0.5230(3) 0.7010(3) 0.59225(17) 0.0488(14) Uani 1 1 d . . . . .
C14 C 0.4783(4) 0.7054(4) 0.55733(19) 0.0574(16) Uani 1 1 d . . . . .
H14 H 0.438633 0.740846 0.555734 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4896(4) 0.6594(4) 0.52454(18) 0.0590(17) Uani 1 1 d . . . . .
C16 C 0.5475(4) 0.6066(4) 0.52840(19) 0.0580(17) Uani 1 1 d . . . . .
H16 H 0.555657 0.573886 0.506751 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5927(4) 0.6006(3) 0.56249(17) 0.0513(15) Uani 1 1 d . . . . .
C18 C 0.4395(5) 0.6685(4) 0.4865(2) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.4400(6) 0.7483(4) 0.4731(2) 0.099(3) Uani 1 1 d . . . . .
H19A H 0.492786 0.763343 0.467285 0.148 Uiso 1 1 calc R U . . .
H19B H 0.407636 0.753515 0.448876 0.148 Uiso 1 1 calc R U . . .
H19C H 0.419743 0.779126 0.494479 0.148 Uiso 1 1 calc R U . . .
C20 C 0.3568(5) 0.6452(5) 0.4955(2) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.356273 0.594188 0.504141 0.131 Uiso 1 1 calc R U . . .
H20B H 0.336600 0.676144 0.516919 0.131 Uiso 1 1 calc R U . . .
H20C H 0.324493 0.650532 0.471316 0.131 Uiso 1 1 calc R U . . .
C21 C 0.4686(5) 0.6201(4) 0.4523(2) 0.084(2) Uani 1 1 d . . . . .
H21A H 0.468348 0.568980 0.460830 0.125 Uiso 1 1 calc R U . . .
H21B H 0.434826 0.625705 0.428672 0.125 Uiso 1 1 calc R U . . .
H21C H 0.521126 0.634712 0.445638 0.125 Uiso 1 1 calc R U . . .
C22 C 0.6563(3) 0.5447(3) 0.56516(17) 0.0519(15) Uani 1 1 d . . . . .
H22A H 0.657396 0.522907 0.592280 0.062 Uiso 1 1 calc R U . . .
H22B H 0.645812 0.505125 0.545500 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7868(3) 0.5971(3) 0.58650(16) 0.0454(14) Uani 1 1 d . . . . .
C24 C 0.7335(4) 0.5787(3) 0.55691(17) 0.0512(15) Uani 1 1 d . . . . .
C25 C 0.7517(4) 0.5958(4) 0.51702(17) 0.0591(17) Uani 1 1 d . . . . .
H25 H 0.715708 0.583366 0.496292 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8198(4) 0.6299(4) 0.50672(18) 0.0610(18) Uani 1 1 d . . . . .
C27 C 0.8715(4) 0.6468(3) 0.53777(18) 0.0558(16) Uani 1 1 d . . . . .
H27 H 0.919248 0.669032 0.531512 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8555(3) 0.6323(3) 0.57760(18) 0.0507(15) Uani 1 1 d . . . . .
C29 C 0.8397(5) 0.6476(5) 0.4634(2) 0.076(2) Uani 1 1 d . . . . .
C30 C 0.7706(6) 0.6352(7) 0.4350(2) 0.122(4) Uani 1 1 d . . . . .
H30A H 0.755039 0.583812 0.435862 0.183 Uiso 1 1 calc R U . . .
H30B H 0.727727 0.665890 0.443448 0.183 Uiso 1 1 calc R U . . .
H30C H 0.784815 0.648060 0.407643 0.183 Uiso 1 1 calc R U . . .
C31 C 0.9072(6) 0.5988(6) 0.4512(3) 0.127(4) Uani 1 1 d . . . . .
H31A H 0.892303 0.547430 0.453704 0.191 Uiso 1 1 calc R U . . .
H31B H 0.920609 0.608958 0.423343 0.191 Uiso 1 1 calc R U . . .
H31C H 0.951839 0.608954 0.468779 0.191 Uiso 1 1 calc R U . . .
C32 C 0.8595(7) 0.7279(6) 0.4601(3) 0.123(4) Uani 1 1 d . . . . .
H32A H 0.903696 0.739270 0.477682 0.185 Uiso 1 1 calc R U . . .
H32B H 0.872279 0.739319 0.432279 0.185 Uiso 1 1 calc R U . . .
H32C H 0.815192 0.757149 0.468084 0.185 Uiso 1 1 calc R U . . .
C33 C 0.9107(3) 0.6600(3) 0.61022(17) 0.0476(14) Uani 1 1 d . . . . .
H33A H 0.900835 0.634265 0.635670 0.057 Uiso 1 1 calc R U . . .
H33B H 0.964473 0.650153 0.602524 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8385(3) 0.7674(3) 0.63897(16) 0.0435(13) Uani 1 1 d . . . . .
C35 C 0.8995(3) 0.7412(3) 0.61584(16) 0.0467(14) Uani 1 1 d . . . . .
C36 C 0.9439(3) 0.7900(3) 0.59422(17) 0.0514(15) Uani 1 1 d . . . . .
H36 H 0.983937 0.771697 0.578071 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9315(3) 0.8643(3) 0.59552(16) 0.0486(14) Uani 1 1 d . . . . .
C38 C 0.8719(3) 0.8896(3) 0.61960(16) 0.0471(14) Uani 1 1 d . . . . .
H38 H 0.862079 0.940512 0.620615 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8268(3) 0.8430(3) 0.64198(15) 0.0427(13) Uani 1 1 d . . . . .
C40 C 0.9754(4) 0.9179(3) 0.56918(19) 0.0572(16) Uani 1 1 d . . . . .
C41 C 0.9204(4) 0.9463(4) 0.5360(2) 0.0654(18) Uani 1 1 d . . . . .
H41A H 0.900302 0.905026 0.520203 0.098 Uiso 1 1 calc R U . . .
H41B H 0.877523 0.972174 0.548313 0.098 Uiso 1 1 calc R U . . .
H41C H 0.948299 0.979637 0.518550 0.098 Uiso 1 1 calc R U . . .
C42 C 1.0437(4) 0.8818(4) 0.5486(2) 0.072(2) Uani 1 1 d . . . . .
H42A H 1.025178 0.840578 0.532217 0.108 Uiso 1 1 calc R U . . .
H42B H 1.069086 0.917472 0.531370 0.108 Uiso 1 1 calc R U . . .
H42C H 1.080504 0.864270 0.568928 0.108 Uiso 1 1 calc R U . . .
C43 C 1.0073(4) 0.9815(4) 0.5942(2) 0.077(2) Uani 1 1 d . . . . .
H43A H 1.035138 1.015125 0.576801 0.115 Uiso 1 1 calc R U . . .
H43B H 0.964681 1.007298 0.606740 0.115 Uiso 1 1 calc R U . . .
H43C H 1.042431 0.962882 0.615008 0.115 Uiso 1 1 calc R U . . .
C44 C 0.7633(3) 0.8732(3) 0.66832(15) 0.0444(13) Uani 1 1 d . . . . .
H44A H 0.759223 0.842607 0.692589 0.053 Uiso 1 1 calc R U . . .
H44B H 0.777523 0.923226 0.677086 0.053 Uiso 1 1 calc R U . . .
C51 C 0.4407(3) 0.7876(4) 0.72076(16) 0.0514(15) Uani 1 1 d . . . . .
C52 C 0.4308(4) 0.8586(4) 0.70757(19) 0.0620(18) Uani 1 1 d . . . . .
C53 C 0.3716(4) 0.8714(5) 0.6790(2) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.364940 0.919586 0.669194 0.085 Uiso 1 1 calc R U . . .
C54 C 0.3227(4) 0.8173(5) 0.6646(2) 0.072(2) Uani 1 1 d . . . . .
C55 C 0.3343(4) 0.7473(5) 0.67922(19) 0.0657(19) Uani 1 1 d . . . . .
H55 H 0.301658 0.709016 0.669768 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3922(3) 0.7312(4) 0.70727(17) 0.0527(16) Uani 1 1 d . . . . .
C57 C 0.2590(4) 0.8337(6) 0.6327(2) 0.092(3) Uani 1 1 d . . . . .
C58 C 0.2932(10) 0.8640(10) 0.5954(5) 0.107(5) Uiso 0.607(13) 1 d . . P A 1
H58A H 0.328369 0.828142 0.583921 0.160 Uiso 0.607(13) 1 calc R U P A 1
H58B H 0.252048 0.874818 0.575855 0.160 Uiso 0.607(13) 1 calc R U P A 1
H58C H 0.321731 0.908867 0.601911 0.160 Uiso 0.607(13) 1 calc R U P A 1
C59 C 0.2121(10) 0.7646(9) 0.6219(5) 0.111(6) Uiso 0.607(13) 1 d . . P A 1
H59A H 0.189554 0.744519 0.646224 0.166 Uiso 0.607(13) 1 calc R U P A 1
H59B H 0.170908 0.777134 0.602695 0.166 Uiso 0.607(13) 1 calc R U P A 1
H59C H 0.245972 0.728273 0.609909 0.166 Uiso 0.607(13) 1 calc R U P A 1
C60 C 0.2048(10) 0.8892(9) 0.6503(5) 0.106(5) Uiso 0.607(13) 1 d . . P A 1
H60A H 0.182352 0.869414 0.674697 0.159 Uiso 0.607(13) 1 calc R U P A 1
H60B H 0.233370 0.934022 0.656771 0.159 Uiso 0.607(13) 1 calc R U P A 1
H60C H 0.163687 0.899972 0.630715 0.159 Uiso 0.607(13) 1 calc R U P A 1
C58B C 0.2807(12) 0.8050(13) 0.5950(6) 0.081(6) Uiso 0.393(13) 1 d . . P A 2
H58D H 0.286553 0.751984 0.597015 0.121 Uiso 0.393(13) 1 calc R U P A 2
H58E H 0.240895 0.816300 0.574797 0.121 Uiso 0.393(13) 1 calc R U P A 2
H58F H 0.329706 0.826924 0.587131 0.121 Uiso 0.393(13) 1 calc R U P A 2
C60B C 0.2524(16) 0.9139(15) 0.6251(9) 0.117(9) Uiso 0.393(13) 1 d . . P A 2
H60D H 0.237388 0.938682 0.649776 0.176 Uiso 0.393(13) 1 calc R U P A 2
H60E H 0.302110 0.932997 0.616404 0.176 Uiso 0.393(13) 1 calc R U P A 2
H60F H 0.213298 0.922373 0.604071 0.176 Uiso 0.393(13) 1 calc R U P A 2
C59B C 0.1829(14) 0.7990(14) 0.6460(8) 0.104(8) Uiso 0.393(13) 1 d . . P A 2
H59D H 0.168644 0.819299 0.672041 0.156 Uiso 0.393(13) 1 calc R U P A 2
H59E H 0.142239 0.809538 0.626111 0.156 Uiso 0.393(13) 1 calc R U P A 2
H59F H 0.189191 0.746074 0.648350 0.156 Uiso 0.393(13) 1 calc R U P A 2
C61 C 0.3985(3) 0.6553(4) 0.72435(18) 0.0554(17) Uani 1 1 d . . . . .
H61A H 0.452628 0.645781 0.732504 0.066 Uiso 1 1 calc R U . . .
H61B H 0.383431 0.619137 0.703503 0.066 Uiso 1 1 calc R U . . .
C62 C 0.3733(3) 0.6523(3) 0.79998(17) 0.0448(14) Uani 1 1 d . . . . .
C63 C 0.3470(3) 0.6466(3) 0.76041(17) 0.0478(14) Uani 1 1 d . . . . .
C64 C 0.2684(3) 0.6414(4) 0.7524(2) 0.0590(17) Uani 1 1 d . . . . .
H64 H 0.251614 0.635056 0.725327 0.071 Uiso 1 1 calc R U . . .
C65 C 0.2130(3) 0.6451(4) 0.7819(2) 0.0637(18) Uani 1 1 d . . . . .
C66 C 0.2406(3) 0.6530(4) 0.8210(2) 0.0567(16) Uani 1 1 d . . . . .
H66 H 0.204576 0.655239 0.842058 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3188(3) 0.6576(3) 0.83073(18) 0.0480(14) Uani 1 1 d . . . . .
C68 C 0.1272(4) 0.6375(5) 0.7701(3) 0.083(2) Uani 1 1 d . . . . .
C69A C 0.1057(8) 0.6921(7) 0.7358(4) 0.089(4) Uiso 0.667(13) 1 d . . P B 1
H69A H 0.142358 0.687125 0.713951 0.134 Uiso 0.667(13) 1 calc R U P B 1
H69B H 0.053604 0.681350 0.725609 0.134 Uiso 0.667(13) 1 calc R U P B 1
H69C H 0.107751 0.742089 0.746274 0.134 Uiso 0.667(13) 1 calc R U P B 1
C70A C 0.1163(6) 0.5594(7) 0.7480(3) 0.065(3) Uiso 0.667(13) 1 d . . P B 1
H70A H 0.153510 0.555056 0.726418 0.097 Uiso 0.667(13) 1 calc R U P B 1
H70B H 0.124974 0.520230 0.767514 0.097 Uiso 0.667(13) 1 calc R U P B 1
H70C H 0.063953 0.555487 0.736809 0.097 Uiso 0.667(13) 1 calc R U P B 1
C71A C 0.0731(7) 0.6451(8) 0.8020(4) 0.074(3) Uiso 0.667(13) 1 d . . P B 1
H71A H 0.020604 0.639326 0.791204 0.111 Uiso 0.667(13) 1 calc R U P B 1
H71B H 0.083095 0.607684 0.822329 0.111 Uiso 0.667(13) 1 calc R U P B 1
H71C H 0.078871 0.693585 0.814235 0.111 Uiso 0.667(13) 1 calc R U P B 1
C69B C 0.097(2) 0.7231(19) 0.7669(12) 0.135(13) Uiso 0.333(13) 1 d . . P B 2
H69D H 0.116653 0.750689 0.790232 0.203 Uiso 0.333(13) 1 calc R U P B 2
H69E H 0.117154 0.745171 0.742348 0.203 Uiso 0.333(13) 1 calc R U P B 2
H69F H 0.041086 0.724074 0.766116 0.203 Uiso 0.333(13) 1 calc R U P B 2
C70B C 0.1043(13) 0.5991(14) 0.7407(6) 0.062(6) Uiso 0.333(13) 1 d . . P B 2
H70D H 0.048103 0.601606 0.738398 0.094 Uiso 0.333(13) 1 calc R U P B 2
H70E H 0.127164 0.617492 0.716089 0.094 Uiso 0.333(13) 1 calc R U P B 2
H70F H 0.119948 0.548351 0.744959 0.094 Uiso 0.333(13) 1 calc R U P B 2
C71B C 0.0809(12) 0.6072(13) 0.8120(6) 0.057(5) Uiso 0.333(13) 1 d . . P B 2
H71D H 0.097797 0.636237 0.835279 0.086 Uiso 0.333(13) 1 calc R U P B 2
H71E H 0.025203 0.612280 0.808003 0.086 Uiso 0.333(13) 1 calc R U P B 2
H71F H 0.093455 0.555777 0.816579 0.086 Uiso 0.333(13) 1 calc R U P B 2
C72 C 0.3408(3) 0.6661(3) 0.87428(17) 0.0506(15) Uani 1 1 d . . . . .
H72A H 0.393640 0.646901 0.878033 0.061 Uiso 1 1 calc R U . . .
H72B H 0.306181 0.634456 0.889919 0.061 Uiso 1 1 calc R U . . .
C73 C 0.3783(3) 0.7993(3) 0.87467(17) 0.0487(15) Uani 1 1 d . . . . .
C74 C 0.3389(3) 0.7420(3) 0.89254(17) 0.0508(15) Uani 1 1 d . . . . .
C75 C 0.3057(4) 0.7553(4) 0.9295(2) 0.069(2) Uani 1 1 d . . . . .
H75 H 0.276903 0.717307 0.941487 0.083 Uiso 1 1 calc R U . . .
C76 C 0.3130(4) 0.8225(5) 0.9498(2) 0.081(2) Uani 1 1 d . . . . .
C77 C 0.3554(4) 0.8765(4) 0.9315(2) 0.072(2) Uani 1 1 d . . . . .
H77 H 0.362296 0.921899 0.944904 0.087 Uiso 1 1 calc R U . . .
C78 C 0.3882(3) 0.8667(4) 0.89420(19) 0.0570(16) Uani 1 1 d . . . . .
C79 C 0.2786(6) 0.8332(6) 0.9909(3) 0.113(3) Uani 1 1 d . . . . .
C80 C 0.3197(7) 0.7802(8) 1.0207(3) 0.156(5) Uani 1 1 d . . . . .
H80A H 0.374903 0.791539 1.021964 0.234 Uiso 1 1 calc R U . . .
H80B H 0.297956 0.785945 1.047436 0.234 Uiso 1 1 calc R U . . .
H80C H 0.312177 0.729835 1.011495 0.234 Uiso 1 1 calc R U . . .
C81 C 0.2971(6) 0.9066(7) 1.0106(3) 0.153(5) Uani 1 1 d . . . . .
H81A H 0.352848 0.915205 1.010273 0.229 Uiso 1 1 calc R U . . .
H81B H 0.270742 0.945519 0.995763 0.229 Uiso 1 1 calc R U . . .
H81C H 0.279756 0.906315 1.038373 0.229 Uiso 1 1 calc R U . . .
C82 C 0.1943(5) 0.8144(9) 0.9898(3) 0.179(6) Uani 1 1 d . . . . .
H82A H 0.172850 0.821529 1.016463 0.268 Uiso 1 1 calc R U . . .
H82B H 0.167496 0.845967 0.970489 0.268 Uiso 1 1 calc R U . . .
H82C H 0.187580 0.763279 0.981624 0.268 Uiso 1 1 calc R U . . .
C83 C 0.4422(4) 0.9228(4) 0.8765(2) 0.0594(17) Uani 1 1 d . . . . .
H83A H 0.494440 0.901454 0.876501 0.071 Uiso 1 1 calc R U . . .
H83B H 0.444046 0.965328 0.894871 0.071 Uiso 1 1 calc R U . . .
C84 C 0.4654(4) 0.9252(4) 0.8008(2) 0.0586(17) Uani 1 1 d . . . . .
C85 C 0.4245(4) 0.9507(3) 0.8346(2) 0.0610(17) Uani 1 1 d . . . . .
C86 C 0.3682(5) 1.0022(4) 0.8283(3) 0.085(2) Uani 1 1 d . . . . .
H86 H 0.340881 1.019237 0.850833 0.102 Uiso 1 1 calc R U . . .
C87 C 0.3488(5) 1.0307(5) 0.7910(3) 0.093(3) Uani 1 1 d . . . . .
C88 C 0.3860(5) 1.0026(5) 0.7586(3) 0.088(2) Uani 1 1 d . . . . .
H88 H 0.371950 1.019169 0.732580 0.106 Uiso 1 1 calc R U . . .
C89 C 0.4433(4) 0.9510(4) 0.7626(2) 0.071(2) Uani 1 1 d . . . . .
C90 C 0.2931(8) 1.0940(7) 0.7860(4) 0.142(4) Uani 1 1 d . . . . .
C91 C 0.3274(10) 1.1624(7) 0.8008(6) 0.227(8) Uani 1 1 d . U . . .
H91A H 0.376520 1.170905 0.787585 0.340 Uiso 1 1 calc R U . . .
H91B H 0.292374 1.202924 0.794904 0.340 Uiso 1 1 calc R U . . .
H91C H 0.336229 1.159189 0.829849 0.340 Uiso 1 1 calc R U . . .
C92 C 0.2773(13) 1.1102(13) 0.7414(5) 0.325(12) Uani 1 1 d . U . . .
H92A H 0.325955 1.121592 0.728267 0.487 Uiso 1 1 calc R U . . .
H92B H 0.253507 1.067379 0.728465 0.487 Uiso 1 1 calc R U . . .
H92C H 0.242518 1.151930 0.738894 0.487 Uiso 1 1 calc R U . . .
C93 C 0.2203(7) 1.0776(7) 0.8041(6) 0.200(7) Uani 1 1 d . U . . .
H93A H 0.200019 1.031529 0.793132 0.300 Uiso 1 1 calc R U . . .
H93B H 0.227624 1.073159 0.833159 0.300 Uiso 1 1 calc R U . . .
H93C H 0.183768 1.116895 0.798214 0.300 Uiso 1 1 calc R U . . .
C94 C 0.4784(4) 0.9209(4) 0.7245(2) 0.070(2) Uani 1 1 d . . . . .
H94A H 0.481557 0.960271 0.704351 0.084 Uiso 1 1 calc R U . . .
H94B H 0.531303 0.903786 0.730509 0.084 Uiso 1 1 calc R U . . .
C101 C 0.6306(3) 0.5828(3) 0.89534(16) 0.0428(13) Uani 1 1 d . . . . .
C102 C 0.5856(3) 0.6067(3) 0.92696(16) 0.0447(14) Uani 1 1 d . . . . .
C103 C 0.6012(4) 0.5776(4) 0.96518(18) 0.0543(16) Uani 1 1 d . . . . .
H103 H 0.569640 0.591955 0.986754 0.065 Uiso 1 1 calc R U . . .
C104 C 0.6602(4) 0.5293(4) 0.97283(18) 0.0623(18) Uani 1 1 d . . . . .
C105 C 0.7050(4) 0.5098(4) 0.94072(18) 0.0568(16) Uani 1 1 d . . . . .
H105 H 0.746222 0.476790 0.945224 0.068 Uiso 1 1 calc R U . . .
C106 C 0.6925(3) 0.5361(3) 0.90222(17) 0.0487(14) Uani 1 1 d . . . . .
C107 C 0.6747(4) 0.4985(4) 1.0149(2) 0.086(3) Uani 1 1 d D . . . .
C10A C 0.6090(6) 0.4638(7) 1.0314(4) 0.065(4) Uiso 0.560(11) 1 d D . P C 1
H10D H 0.563850 0.495041 1.027508 0.098 Uiso 0.560(11) 1 calc R U P C 1
H10E H 0.600030 0.416927 1.017871 0.098 Uiso 0.560(11) 1 calc R U P C 1
H10F H 0.618015 0.455688 1.060095 0.098 Uiso 0.560(11) 1 calc R U P C 1
C10C C 0.6920(8) 0.5686(7) 1.0428(4) 0.090(5) Uiso 0.560(11) 1 d D . P C 1
H10G H 0.736954 0.594827 1.032818 0.134 Uiso 0.560(11) 1 calc R U P C 1
H10H H 0.647221 0.600939 1.042237 0.134 Uiso 0.560(11) 1 calc R U P C 1
H10I H 0.702316 0.552685 1.070400 0.134 Uiso 0.560(11) 1 calc R U P C 1
C10B C 0.7484(5) 0.4552(6) 1.0191(3) 0.049(3) Uiso 0.560(11) 1 d D . P C 1
H10J H 0.790743 0.482558 1.007061 0.074 Uiso 0.560(11) 1 calc R U P C 1
H10K H 0.760128 0.446972 1.047537 0.074 Uiso 0.560(11) 1 calc R U P C 1
H10L H 0.742143 0.408211 1.005313 0.074 Uiso 0.560(11) 1 calc R U P C 1
C10D C 0.6109(7) 0.5141(9) 1.0438(4) 0.065(5) Uiso 0.440(11) 1 d D . P C 2
H10M H 0.561576 0.516025 1.029104 0.098 Uiso 0.440(11) 1 calc R U P C 2
H10N H 0.609024 0.475297 1.063912 0.098 Uiso 0.440(11) 1 calc R U P C 2
H10O H 0.620683 0.560996 1.057155 0.098 Uiso 0.440(11) 1 calc R U P C 2
C10E C 0.6474(12) 0.4153(8) 1.0061(7) 0.113(8) Uiso 0.440(11) 1 d D . P C 2
H10P H 0.593828 0.414994 0.996311 0.170 Uiso 0.440(11) 1 calc R U P C 2
H10Q H 0.680352 0.393655 0.985733 0.170 Uiso 0.440(11) 1 calc R U P C 2
H10R H 0.651458 0.386893 1.030850 0.170 Uiso 0.440(11) 1 calc R U P C 2
C10F C 0.7522(7) 0.4929(11) 1.0287(5) 0.080(5) Uiso 0.440(11) 1 d D . P C 2
H10S H 0.785566 0.482758 1.006018 0.121 Uiso 0.440(11) 1 calc R U P C 2
H10T H 0.768172 0.538967 1.041496 0.121 Uiso 0.440(11) 1 calc R U P C 2
H10U H 0.756513 0.453267 1.048253 0.121 Uiso 0.440(11) 1 calc R U P C 2
C111 C 0.7496(4) 0.5171(4) 0.86917(17) 0.0551(16) Uani 1 1 d . . . . .
H11C H 0.766282 0.465833 0.872376 0.066 Uiso 1 1 calc R U . . .
H11D H 0.723508 0.521520 0.842660 0.066 Uiso 1 1 calc R U . . .
C112 C 0.8241(3) 0.6286(3) 0.84676(15) 0.0460(14) Uani 1 1 d . . . . .
C113 C 0.8194(3) 0.5663(4) 0.87052(17) 0.0533(16) Uani 1 1 d . . . . .
C114 C 0.8800(4) 0.5535(4) 0.89716(18) 0.0642(18) Uani 1 1 d . . . . .
H114 H 0.878993 0.510435 0.912921 0.077 Uiso 1 1 calc R U . . .
C115 C 0.9431(4) 0.6018(5) 0.9018(2) 0.074(2) Uani 1 1 d . . . . .
C116 C 0.9423(3) 0.6645(4) 0.87938(18) 0.0593(17) Uani 1 1 d . . . . .
H116 H 0.983325 0.698449 0.883064 0.071 Uiso 1 1 calc R U . . .
C117 C 0.8845(3) 0.6808(4) 0.85164(16) 0.0487(15) Uani 1 1 d . . . . .
C118 C 1.0101(4) 0.5873(6) 0.9332(3) 0.092(3) Uani 1 1 d . . . . .
C119 C 1.0725(6) 0.6473(6) 0.9324(3) 0.128(4) Uani 1 1 d . . . . .
H11E H 1.049421 0.694530 0.938714 0.192 Uiso 1 1 calc R U . . .
H11F H 1.112877 0.636243 0.952417 0.192 Uiso 1 1 calc R U . . .
H11G H 1.095047 0.649167 0.905746 0.192 Uiso 1 1 calc R U . . .
C120 C 0.9768(6) 0.5901(6) 0.9759(3) 0.115(3) Uani 1 1 d . . . . .
H12A H 0.957970 0.639372 0.981428 0.173 Uiso 1 1 calc R U . . .
H12B H 0.934140 0.555148 0.977772 0.173 Uiso 1 1 calc R U . . .
H12C H 1.017139 0.577515 0.995569 0.173 Uiso 1 1 calc R U . . .
C121 C 1.0393(6) 0.5122(6) 0.9239(3) 0.134(4) Uani 1 1 d . . . . .
H12D H 0.996723 0.477132 0.924940 0.200 Uiso 1 1 calc R U . . .
H12E H 1.061280 0.511782 0.897086 0.200 Uiso 1 1 calc R U . . .
H12F H 1.079110 0.498858 0.943756 0.200 Uiso 1 1 calc R U . . .
C122 C 0.8852(3) 0.7529(3) 0.82968(16) 0.0505(15) Uani 1 1 d . . . . .
H12G H 0.853331 0.748410 0.804878 0.061 Uiso 1 1 calc R U . . .
H12H H 0.938565 0.764359 0.821794 0.061 Uiso 1 1 calc R U . . .
C123 C 0.7770(3) 0.8347(3) 0.85327(17) 0.0504(15) Uani 1 1 d . . . . .
C124 C 0.8548(3) 0.8152(4) 0.85492(18) 0.0529(15) Uani 1 1 d . . . . .
C125 C 0.9024(4) 0.8525(4) 0.8823(2) 0.0687(19) Uani 1 1 d . . . . .
H125 H 0.955712 0.840992 0.883319 0.082 Uiso 1 1 calc R U . . .
C126 C 0.8751(4) 0.9057(5) 0.9080(2) 0.081(2) Uani 1 1 d . . . . .
C127 C 0.7984(4) 0.9217(4) 0.9059(2) 0.073(2) Uani 1 1 d . . . . .
H127 H 0.779031 0.958299 0.923177 0.088 Uiso 1 1 calc R U . . .
C128 C 0.7475(3) 0.8866(4) 0.87944(17) 0.0541(16) Uani 1 1 d . . . . .
C129 C 0.9297(5) 0.9443(6) 0.9377(3) 0.125(4) Uani 1 1 d . . . . .
C130 C 0.9084(9) 1.0195(6) 0.9430(5) 0.200(7) Uani 1 1 d . . . . .
H13A H 0.855505 1.026623 0.933111 0.300 Uiso 1 1 calc R U . . .
H13B H 0.911754 1.032233 0.971547 0.300 Uiso 1 1 calc R U . . .
H13C H 0.943389 1.050802 0.927984 0.300 Uiso 1 1 calc R U . . .
C131 C 0.8918(9) 0.9290(11) 0.9827(5) 0.224(8) Uani 1 1 d . . . . .
H13D H 0.839844 0.949423 0.983410 0.336 Uiso 1 1 calc R U . . .
H13E H 0.889400 0.876368 0.987580 0.336 Uiso 1 1 calc R U . . .
H13F H 0.924136 0.952307 1.003547 0.336 Uiso 1 1 calc R U . . .
C132 C 0.9958(7) 0.9115(8) 0.9470(4) 0.220(8) Uani 1 1 d . . . . .
H13G H 0.992237 0.859831 0.939606 0.330 Uiso 1 1 calc R U . . .
H13H H 1.037666 0.934611 0.932308 0.330 Uiso 1 1 calc R U . . .
H13I H 1.006031 0.916041 0.975872 0.330 Uiso 1 1 calc R U . . .
C133 C 0.6615(3) 0.9007(3) 0.88137(18) 0.0555(16) Uani 1 1 d . . . . .
H13J H 0.653158 0.952759 0.887873 0.067 Uiso 1 1 calc R U . . .
H13K H 0.637731 0.890932 0.854688 0.067 Uiso 1 1 calc R U . . .
C134 C 0.5839(3) 0.7882(3) 0.90216(15) 0.0448(14) Uani 1 1 d . . . . .
C135 C 0.6220(3) 0.8539(3) 0.91235(16) 0.0476(14) Uani 1 1 d . . . . .
C136 C 0.6264(4) 0.8726(4) 0.95267(19) 0.0593(17) Uani 1 1 d . . . . .
H136 H 0.650968 0.917125 0.960067 0.071 Uiso 1 1 calc R U . . .
C137 C 0.5963(4) 0.8288(4) 0.98297(17) 0.0578(17) Uani 1 1 d . . . . .
C138 C 0.5620(4) 0.7638(4) 0.97153(17) 0.0588(17) Uani 1 1 d . . . . .
H138 H 0.541574 0.733027 0.991595 0.071 Uiso 1 1 calc R U . . .
C139 C 0.5563(3) 0.7418(3) 0.93160(16) 0.0478(14) Uani 1 1 d . . . . .
C140 C 0.6009(5) 0.8543(5) 1.0265(2) 0.084(2) Uani 1 1 d . . . . .
C141 C 0.6840(6) 0.8742(6) 1.0384(2) 0.122(4) Uani 1 1 d . . . . .
H14A H 0.685981 0.890417 1.066372 0.183 Uiso 1 1 calc R U . . .
H14B H 0.716874 0.831319 1.035198 0.183 Uiso 1 1 calc R U . . .
H14C H 0.702237 0.913523 1.021080 0.183 Uiso 1 1 calc R U . . .
C142 C 0.5486(6) 0.9203(5) 1.0308(3) 0.115(3) Uani 1 1 d . . . . .
H14D H 0.550732 0.937622 1.058675 0.173 Uiso 1 1 calc R U . . .
H14E H 0.565961 0.959327 1.013067 0.173 Uiso 1 1 calc R U . . .
H14F H 0.495599 0.906550 1.023583 0.173 Uiso 1 1 calc R U . . .
C143 C 0.5715(6) 0.7962(5) 1.0553(2) 0.111(3) Uani 1 1 d . . . . .
H14G H 0.575453 0.814687 1.082866 0.167 Uiso 1 1 calc R U . . .
H14H H 0.517635 0.784663 1.048673 0.167 Uiso 1 1 calc R U . . .
H14I H 0.602678 0.752021 1.052838 0.167 Uiso 1 1 calc R U . . .
C144 C 0.5255(3) 0.6658(3) 0.92163(17) 0.0481(14) Uani 1 1 d . . . . .
H14J H 0.481518 0.654911 0.939102 0.058 Uiso 1 1 calc R U . . .
H14K H 0.506279 0.665083 0.893508 0.058 Uiso 1 1 calc R U . . .
C151 C 0.6522(3) 0.3538(3) 0.71955(17) 0.0481(15) Uani 1 1 d . . . . .
C152 C 0.6447(4) 0.3068(3) 0.68687(18) 0.0549(16) Uani 1 1 d . . . . .
C153 C 0.6417(5) 0.2315(4) 0.6947(2) 0.075(2) Uani 1 1 d . . . . .
H153 H 0.637158 0.198779 0.672603 0.090 Uiso 1 1 calc R U . . .
C154 C 0.6451(5) 0.2031(4) 0.7329(2) 0.088(3) Uani 1 1 d . . . . .
C155 C 0.6534(5) 0.2522(4) 0.7644(2) 0.075(2) Uani 1 1 d . . . . .
H155 H 0.655085 0.234045 0.791061 0.091 Uiso 1 1 calc R U . . .
C156 C 0.6594(4) 0.3276(3) 0.75842(18) 0.0556(16) Uani 1 1 d . . . . .
C157 C 0.6380(8) 0.1199(4) 0.7418(3) 0.131(5) Uani 1 1 d . . . . .
C158 C 0.7059(9) 0.0964(6) 0.7761(4) 0.161(6) Uani 1 1 d . . . . .
H15A H 0.699072 0.125211 0.800609 0.241 Uiso 1 1 calc R U . . .
H15B H 0.700958 0.044433 0.782313 0.241 Uiso 1 1 calc R U . . .
H15C H 0.757069 0.106097 0.765407 0.241 Uiso 1 1 calc R U . . .
C159 C 0.5661(8) 0.1049(6) 0.7628(4) 0.165(5) Uani 1 1 d . . . . .
H15D H 0.561077 0.139216 0.785171 0.248 Uiso 1 1 calc R U . . .
H15E H 0.522284 0.110532 0.744147 0.248 Uiso 1 1 calc R U . . .
H15F H 0.566901 0.054876 0.773107 0.248 Uiso 1 1 calc R U . . .
C160 C 0.6550(8) 0.0733(4) 0.7072(3) 0.130(4) Uani 1 1 d . . . . .
H16A H 0.704021 0.088322 0.695729 0.195 Uiso 1 1 calc R U . . .
H16B H 0.658373 0.022339 0.715890 0.195 Uiso 1 1 calc R U . . .
H16C H 0.613756 0.077995 0.686930 0.195 Uiso 1 1 calc R U . . .
C161 C 0.6468(3) 0.3324(4) 0.64334(17) 0.0545(16) Uani 1 1 d . . . . .
H16D H 0.608721 0.303826 0.627297 0.065 Uiso 1 1 calc R U . . .
H16E H 0.631383 0.384235 0.642195 0.065 Uiso 1 1 calc R U . . .
C162 C 0.7789(4) 0.3807(3) 0.62667(16) 0.0498(15) Uani 1 1 d . . . . .
C163 C 0.7257(4) 0.3244(3) 0.62460(16) 0.0511(15) Uani 1 1 d . . . . .
C164 C 0.7480(4) 0.2584(3) 0.60706(18) 0.0605(17) Uani 1 1 d . . . . .
H164 H 0.711492 0.219739 0.604894 0.073 Uiso 1 1 calc R U . . .
C165 C 0.8207(4) 0.2477(3) 0.59293(19) 0.0622(18) Uani 1 1 d . . . . .
C166 C 0.8733(4) 0.3041(4) 0.5969(2) 0.0667(19) Uani 1 1 d . . . . .
H166 H 0.923734 0.297188 0.587009 0.080 Uiso 1 1 calc R U . . .
C167 C 0.8555(4) 0.3714(3) 0.61500(18) 0.0535(16) Uani 1 1 d . . . . .
C168 C 0.8409(5) 0.1747(4) 0.5735(2) 0.082(2) Uani 1 1 d . . . . .
C169 C 0.7905(6) 0.1643(4) 0.5355(2) 0.097(3) Uani 1 1 d . . . . .
H16F H 0.736029 0.166837 0.542514 0.145 Uiso 1 1 calc R U . . .
H16G H 0.802172 0.202807 0.516189 0.145 Uiso 1 1 calc R U . . .
H16H H 0.801107 0.116577 0.523503 0.145 Uiso 1 1 calc R U . . .
C170 C 0.9251(5) 0.1705(4) 0.5616(3) 0.098(3) Uani 1 1 d . . . . .
H17A H 0.934971 0.122854 0.549360 0.147 Uiso 1 1 calc R U . . .
H17B H 0.936166 0.209147 0.542272 0.147 Uiso 1 1 calc R U . . .
H17C H 0.958239 0.176798 0.585455 0.147 Uiso 1 1 calc R U . . .
C171 C 0.8239(5) 0.1118(4) 0.6030(3) 0.087(3) Uani 1 1 d . . . . .
H17D H 0.769864 0.113943 0.610943 0.131 Uiso 1 1 calc R U . . .
H17E H 0.833646 0.064896 0.589926 0.131 Uiso 1 1 calc R U . . .
H17F H 0.857274 0.116707 0.626897 0.131 Uiso 1 1 calc R U . . .
C172 C 0.9179(4) 0.4284(3) 0.62343(18) 0.0540(16) Uani 1 1 d . . . . .
H17G H 0.954716 0.428310 0.601138 0.065 Uiso 1 1 calc R U . . .
H17H H 0.894014 0.477252 0.624563 0.065 Uiso 1 1 calc R U . . .
C173 C 0.9418(3) 0.4509(4) 0.6984(2) 0.0552(16) Uani 1 1 d . . . . .
C174 C 0.9610(4) 0.4143(4) 0.6623(2) 0.0582(17) Uani 1 1 d . . . . .
C175 C 1.0170(5) 0.3621(5) 0.6652(2) 0.082(2) Uani 1 1 d . . . . .
H175 H 1.030079 0.337193 0.641238 0.098 Uiso 1 1 calc R U . . .
C176 C 1.0556(5) 0.3428(6) 0.6997(3) 0.106(3) Uani 1 1 d . . . . .
C177 C 1.0335(4) 0.3784(5) 0.7341(3) 0.089(3) Uani 1 1 d . . . . .
H177 H 1.058182 0.365901 0.758713 0.107 Uiso 1 1 calc R U . . .
C178 C 0.9774(4) 0.4311(4) 0.7344(2) 0.0664(19) Uani 1 1 d . . . . .
C179 C 1.1188(8) 0.2867(9) 0.7017(4) 0.160(5) Uani 1 1 d . . . . .
C180 C 1.1320(10) 0.2453(8) 0.6699(4) 0.211(7) Uani 1 1 d . U . . .
H18A H 1.174449 0.211877 0.675983 0.316 Uiso 1 1 calc R U . . .
H18B H 1.085501 0.217070 0.663010 0.316 Uiso 1 1 calc R U . . .
H18C H 1.145606 0.276326 0.647245 0.316 Uiso 1 1 calc R U . . .
C181 C 1.1958(9) 0.3259(12) 0.7164(10) 0.372(17) Uani 1 1 d . U . . .
H18D H 1.185385 0.356295 0.739884 0.558 Uiso 1 1 calc R U . . .
H18E H 1.234406 0.289108 0.723546 0.558 Uiso 1 1 calc R U . . .
H18F H 1.215356 0.356640 0.694809 0.558 Uiso 1 1 calc R U . . .
C182 C 1.0993(10) 0.2307(9) 0.7390(4) 0.225(8) Uani 1 1 d . U . . .
H18G H 1.089130 0.259136 0.763214 0.337 Uiso 1 1 calc R U . . .
H18H H 1.053768 0.201280 0.731826 0.337 Uiso 1 1 calc R U . . .
H18I H 1.143276 0.198505 0.743922 0.337 Uiso 1 1 calc R U . . .
C183 C 0.9541(4) 0.4636(4) 0.7743(2) 0.0646(18) Uani 1 1 d . . . . .
H18J H 1.000528 0.469277 0.791722 0.078 Uiso 1 1 calc R U . . .
H18K H 0.932268 0.512674 0.769673 0.078 Uiso 1 1 calc R U . . .
C184 C 0.8166(4) 0.4268(3) 0.78867(16) 0.0486(14) Uani 1 1 d . . . . .
C185 C 0.8955(4) 0.4169(4) 0.79567(19) 0.0613(18) Uani 1 1 d . . . . .
C186 C 0.9207(5) 0.3613(5) 0.8208(2) 0.083(2) Uani 1 1 d . . . . .
H186 H 0.974393 0.356485 0.825995 0.100 Uiso 1 1 calc R U . . .
C187 C 0.8707(5) 0.3125(5) 0.8386(2) 0.084(2) Uani 1 1 d . . . . .
C188 C 0.7927(4) 0.3207(4) 0.8297(2) 0.0696(19) Uani 1 1 d . . . . .
H188 H 0.757327 0.287470 0.841174 0.083 Uiso 1 1 calc R U . . .
C189 C 0.7636(4) 0.3762(3) 0.80427(17) 0.0517(15) Uani 1 1 d . . . . .
C190 C 0.8997(6) 0.2548(7) 0.8681(4) 0.133(4) Uani 1 1 d . . . . .
C191 C 0.8393(8) 0.2035(7) 0.8813(4) 0.172(5) Uani 1 1 d . U . . .
H19D H 0.817219 0.177809 0.857954 0.257 Uiso 1 1 calc R U . . .
H19E H 0.861899 0.168073 0.899968 0.257 Uiso 1 1 calc R U . . .
H19F H 0.798702 0.230745 0.894753 0.257 Uiso 1 1 calc R U . . .
C192 C 0.9662(11) 0.2142(10) 0.8473(6) 0.273(10) Uani 1 1 d . U . . .
H19G H 1.005116 0.249535 0.838954 0.410 Uiso 1 1 calc R U . . .
H19H H 0.989619 0.179435 0.866154 0.410 Uiso 1 1 calc R U . . .
H19I H 0.945912 0.187805 0.823777 0.410 Uiso 1 1 calc R U . . .
C193 C 0.9311(14) 0.2924(9) 0.9055(5) 0.282(11) Uani 1 1 d . U . . .
H19J H 0.971495 0.327090 0.898103 0.423 Uiso 1 1 calc R U . . .
H19K H 0.889445 0.318622 0.918655 0.423 Uiso 1 1 calc R U . . .
H19L H 0.952642 0.255951 0.923870 0.423 Uiso 1 1 calc R U . . .
C194 C 0.6778(3) 0.3769(3) 0.79385(17) 0.0535(16) Uani 1 1 d . . . . .
H19M H 0.648403 0.360431 0.817327 0.064 Uiso 1 1 calc R U . . .
H19N H 0.661713 0.427325 0.787430 0.064 Uiso 1 1 calc R U . . .
C201 C 0.7611(4) 0.7162(4) 0.9328(2) 0.0684(18) Uiso 1 1 d . . . . .
C202 C 0.8000(7) 0.7229(7) 0.9716(4) 0.141(4) Uiso 1 1 d . . . . .
H20M H 0.830764 0.767825 0.972334 0.212 Uiso 1 1 calc R U . . .
H20N H 0.833873 0.680827 0.975760 0.212 Uiso 1 1 calc R U . . .
H20O H 0.761767 0.724390 0.992770 0.212 Uiso 1 1 calc R U . . .
C203 C 0.5180(5) 0.4540(5) 0.8667(3) 0.099(3) Uiso 1 1 d . . . . .
C204 C 0.5322(6) 0.3993(6) 0.9011(3) 0.117(3) Uiso 1 1 d . . . . .
H20D H 0.544745 0.425957 0.925872 0.176 Uiso 1 1 calc R U . . .
H20E H 0.575132 0.367280 0.894322 0.176 Uiso 1 1 calc R U . . .
H20F H 0.485700 0.369802 0.904882 0.176 Uiso 1 1 calc R U . . .
C205 C 0.4826(5) 0.5145(4) 0.6398(2) 0.077(2) Uiso 1 1 d . . . . .
C206 C 0.4234(5) 0.5215(5) 0.6080(2) 0.088(2) Uiso 1 1 d . . . . .
H20G H 0.446738 0.541329 0.583867 0.132 Uiso 1 1 calc R U . . .
H20H H 0.382833 0.554374 0.617049 0.132 Uiso 1 1 calc R U . . .
H20I H 0.401115 0.473381 0.602031 0.132 Uiso 1 1 calc R U . . .
C207 C 0.8403(4) 0.2902(4) 0.7151(2) 0.073(2) Uiso 1 1 d . . . . .
C208 C 0.8697(7) 0.2138(7) 0.7184(4) 0.149(4) Uiso 1 1 d . . . . .
H20J H 0.826347 0.179492 0.716891 0.224 Uiso 1 1 calc R U . . .
H20K H 0.897274 0.207947 0.744055 0.224 Uiso 1 1 calc R U . . .
H20L H 0.904807 0.204039 0.696355 0.224 Uiso 1 1 calc R U . . .
C209 C 0.9376(4) 0.8088(4) 0.7177(2) 0.0676(18) Uiso 1 1 d . . . . .
C210 C 0.9927(5) 0.8572(4) 0.7006(2) 0.083(2) Uiso 1 1 d . . . . .
H21P H 1.010267 0.836950 0.675158 0.125 Uiso 1 1 calc R U . . .
H21Q H 1.036759 0.863087 0.719131 0.125 Uiso 1 1 calc R U . . .
H21R H 0.968847 0.904832 0.695807 0.125 Uiso 1 1 calc R U . . .
C211 C 0.8841(6) 0.3769(6) 0.4874(3) 0.105(3) Uiso 1 1 d . . . . .
C212 C 0.8434(6) 0.4243(5) 0.5125(3) 0.106(3) Uiso 1 1 d . . . . .
H21D H 0.879622 0.457425 0.526286 0.159 Uiso 1 1 calc R U . . .
H21E H 0.815461 0.395738 0.532368 0.159 Uiso 1 1 calc R U . . .
H21F H 0.806662 0.452764 0.496374 0.159 Uiso 1 1 calc R U . . .
C213 C 0.5962(8) 0.1665(9) 0.8724(4) 0.152(5) Uiso 1 1 d . . . . .
C214 C 0.5631(9) 0.0889(8) 0.8717(5) 0.181(6) Uiso 1 1 d . . . . .
H21G H 0.508780 0.090436 0.863320 0.272 Uiso 1 1 calc R U . . .
H21H H 0.567599 0.067743 0.898551 0.272 Uiso 1 1 calc R U . . .
H21I H 0.591795 0.059030 0.852731 0.272 Uiso 1 1 calc R U . . .
C215 C 0.6775(5) 0.7924(5) 0.5134(3) 0.098(3) Uiso 1 1 d . . . . .
C216 C 0.7119(4) 0.7827(4) 0.5518(2) 0.0648(17) Uiso 1 1 d . . . . .
H21J H 0.708073 0.731251 0.559476 0.097 Uiso 1 1 calc R U . . .
H21K H 0.685281 0.812874 0.571412 0.097 Uiso 1 1 calc R U . . .
H21L H 0.766249 0.797133 0.551049 0.097 Uiso 1 1 calc R U . . .
C217 C 0.1774(10) 0.5574(8) 0.6366(5) 0.162(5) Uiso 1 1 d . . . . .
C218 C 0.0962(6) 0.5554(6) 0.6332(3) 0.112(3) Uiso 1 1 d . . . . .
H21M H 0.078000 0.505284 0.637006 0.169 Uiso 1 1 calc R U . . .
H21N H 0.080189 0.572425 0.606506 0.169 Uiso 1 1 calc R U . . .
H21O H 0.074201 0.587142 0.653660 0.169 Uiso 1 1 calc R U . . .
C219 C 0.4079(11) 0.3023(12) 0.6384(6) 0.203(7) Uiso 1 1 d . . . . .
C220 C 0.4171(11) 0.2261(10) 0.6233(6) 0.231(8) Uiso 1 1 d . . . . .
H22C H 0.467488 0.207408 0.631977 0.346 Uiso 1 1 calc R U . . .
H22D H 0.413481 0.225716 0.593981 0.346 Uiso 1 1 calc R U . . .
H22E H 0.376407 0.195144 0.634179 0.346 Uiso 1 1 calc R U . . .
N1 N 0.7302(3) 0.7108(3) 0.90305(15) 0.0502(12) Uiso 1 1 d . . . . .
N2 N 0.5092(3) 0.4991(3) 0.84317(16) 0.0564(13) Uiso 1 1 d . . . . .
N3 N 0.5302(3) 0.5112(3) 0.66537(15) 0.0554(12) Uiso 1 1 d . . . . .
N4 N 0.8177(3) 0.3455(3) 0.71139(15) 0.0552(13) Uiso 1 1 d . . . . .
N5 N 0.8923(4) 0.7696(3) 0.73127(18) 0.0736(16) Uiso 1 1 d . . . . .
N6 N 0.9173(6) 0.3394(6) 0.4653(3) 0.157(4) Uiso 1 1 d . . . . .
N7 N 0.6034(6) 0.2281(6) 0.8714(3) 0.148(3) Uiso 1 1 d . . . . .
N8 N 0.6510(6) 0.7992(6) 0.4809(3) 0.146(3) Uiso 1 1 d . . . . .
N9 N 0.2418(10) 0.5436(8) 0.6509(5) 0.210(6) Uiso 1 1 d . . . . .
N10 N 0.3959(11) 0.3555(11) 0.6559(6) 0.256(8) Uiso 1 1 d . . . . .
N11 N 0.2714(5) 0.8386(5) 0.7772(3) 0.040(2) Uiso 0.5 1 d . . P . .
C221 C 0.2033(10) 0.8744(9) 0.7672(5) 0.080(4) Uiso 0.5 1 d . . P . .
C222 C 0.1464(14) 0.8939(13) 0.7688(7) 0.129(7) Uiso 0.5 1 d . . P . .
H22F H 0.114984 0.858986 0.783666 0.193 Uiso 0.5 1 calc R U P . .
H22G H 0.124827 0.899616 0.741674 0.193 Uiso 0.5 1 calc R U P . .
H22H H 0.146449 0.941130 0.782665 0.193 Uiso 0.5 1 calc R U P . .
N12 N 0.2868(12) 0.4627(11) 0.8189(6) 0.137(6) Uiso 0.5 1 d . . P . .
C224 C 0.1535(14) 0.3854(13) 0.8324(8) 0.139(8) Uiso 0.5 1 d . . P . .
H22I H 0.145501 0.352297 0.809540 0.209 Uiso 0.5 1 calc R U P . .
H22J H 0.107650 0.415563 0.835719 0.209 Uiso 0.5 1 calc R U P . .
H22K H 0.162773 0.356783 0.856777 0.209 Uiso 0.5 1 calc R U P . .
C223 C 0.2102(16) 0.4253(14) 0.8263(8) 0.141(8) Uiso 0.5 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O5 110.59(15) . . ?
O1 Sc1 O17 169.90(15) . . ?
O5 Sc1 O17 78.43(14) . . ?
O1 Sc1 O20 80.83(14) . . ?
O5 Sc1 O20 168.05(15) . . ?
O17 Sc1 O20 89.92(13) . . ?
O1 Sc1 O21 78.88(14) . . ?
O5 Sc1 O21 98.22(14) . . ?
O17 Sc1 O21 95.64(14) . . ?
O20 Sc1 O21 80.15(13) . . ?
O1 Sc1 O18 96.90(14) . . ?
O5 Sc1 O18 87.91(15) . . ?
O17 Sc1 O18 87.76(14) . . ?
O20 Sc1 O18 94.31(14) . . ?
O21 Sc1 O18 173.47(14) . . ?
O1 Sc1 Sc8 46.36(11) . . ?
O5 Sc1 Sc8 137.93(11) . . ?
O17 Sc1 Sc8 123.84(10) . . ?
O20 Sc1 Sc8 48.21(9) . . ?
O21 Sc1 Sc8 49.16(9) . . ?
O18 Sc1 Sc8 124.39(11) . . ?
O1 Sc1 Sc2 148.83(12) . . ?
O5 Sc1 Sc2 41.60(10) . . ?
O17 Sc1 Sc2 41.24(9) . . ?
O20 Sc1 Sc2 128.26(10) . . ?
O21 Sc1 Sc2 113.51(10) . . ?
O18 Sc1 Sc2 72.64(10) . . ?
Sc8 Sc1 Sc2 160.56(5) . . ?
O1 Sc1 Sc3 148.26(11) . . ?
O5 Sc1 Sc3 98.29(10) . . ?
O17 Sc1 Sc3 26.83(9) . . ?
O20 Sc1 Sc3 71.55(9) . . ?
O21 Sc1 Sc3 110.51(10) . . ?
O18 Sc1 Sc3 70.55(10) . . ?
Sc8 Sc1 Sc3 116.51(4) . . ?
Sc2 Sc1 Sc3 56.80(3) . . ?
O7 Sc2 O8 90.18(16) . . ?
O7 Sc2 O12 99.12(15) . . ?
O8 Sc2 O12 90.24(15) . . ?
O7 Sc2 O17 155.00(16) . . ?
O8 Sc2 O17 113.78(15) . . ?
O12 Sc2 O17 74.85(13) . . ?
O7 Sc2 O5 117.55(16) . . ?
O8 Sc2 O5 82.27(15) . . ?
O12 Sc2 O5 142.45(14) . . ?
O17 Sc2 O5 74.79(13) . . ?
O7 Sc2 O6 82.92(15) . . ?
O8 Sc2 O6 163.85(15) . . ?
O12 Sc2 O6 105.22(14) . . ?
O17 Sc2 O6 75.60(12) . . ?
O5 Sc2 O6 87.99(14) . . ?
O7 Sc2 Sc1 156.91(12) . . ?
O8 Sc2 Sc1 87.49(11) . . ?
O12 Sc2 Sc1 103.86(10) . . ?
O17 Sc2 Sc1 39.52(9) . . ?
O5 Sc2 Sc1 39.40(10) . . ?
O6 Sc2 Sc1 93.14(9) . . ?
O7 Sc2 Sc3 134.81(12) . . ?
O8 Sc2 Sc3 102.00(12) . . ?
O12 Sc2 Sc3 38.58(9) . . ?
O17 Sc2 Sc3 36.54(9) . . ?
O5 Sc2 Sc3 107.22(10) . . ?
O6 Sc2 Sc3 93.16(10) . . ?
Sc1 Sc2 Sc3 67.95(3) . . ?
O7 Sc2 Sc4 116.87(12) . . ?
O8 Sc2 Sc4 152.85(12) . . ?
O12 Sc2 Sc4 83.45(10) . . ?
O17 Sc2 Sc4 39.11(9) . . ?
O5 Sc2 Sc4 86.76(11) . . ?
O6 Sc2 Sc4 37.79(9) . . ?
Sc1 Sc2 Sc4 68.64(3) . . ?
Sc3 Sc2 Sc4 57.86(3) . . ?
O11 Sc3 O17 101.12(14) . . ?
O11 Sc3 O12 91.67(15) . . ?
O17 Sc3 O12 78.61(13) . . ?
O11 Sc3 O10 91.06(15) . . ?
O17 Sc3 O10 101.85(13) . . ?
O12 Sc3 O10 177.08(15) . . ?
O11 Sc3 O9 177.39(15) . . ?
O17 Sc3 O9 81.35(14) . . ?
O12 Sc3 O9 87.98(15) . . ?
O10 Sc3 O9 89.24(14) . . ?
O11 Sc3 N1 89.21(16) . . ?
O17 Sc3 N1 164.15(15) . . ?
O12 Sc3 N1 89.20(15) . . ?
O10 Sc3 N1 89.82(15) . . ?
O9 Sc3 N1 88.20(16) . . ?
O11 Sc3 Sc4 141.99(11) . . ?
O17 Sc3 Sc4 41.68(10) . . ?
O12 Sc3 Sc4 87.93(10) . . ?
O10 Sc3 Sc4 90.54(10) . . ?
O9 Sc3 Sc4 40.58(10) . . ?
N1 Sc3 Sc4 128.77(13) . . ?
O11 Sc3 Sc2 94.63(11) . . ?
O17 Sc3 Sc2 39.53(9) . . ?
O12 Sc3 Sc2 39.36(9) . . ?
O10 Sc3 Sc2 141.32(10) . . ?
O9 Sc3 Sc2 86.75(11) . . ?
N1 Sc3 Sc2 128.42(12) . . ?
Sc4 Sc3 Sc2 62.46(3) . . ?
O11 Sc3 Sc5 97.75(10) . . ?
O17 Sc3 Sc5 71.48(9) . . ?
O12 Sc3 Sc5 149.83(10) . . ?
O10 Sc3 Sc5 30.39(9) . . ?
O9 Sc3 Sc5 83.80(10) . . ?
N1 Sc3 Sc5 119.39(12) . . ?
Sc4 Sc3 Sc5 67.16(3) . . ?
Sc2 Sc3 Sc5 110.99(3) . . ?
O11 Sc3 Sc1 76.65(10) . . ?
O17 Sc3 Sc1 27.76(9) . . ?
O12 Sc3 Sc1 92.28(10) . . ?
O10 Sc3 Sc1 89.34(10) . . ?
O9 Sc3 Sc1 105.94(10) . . ?
N1 Sc3 Sc1 165.82(13) . . ?
Sc4 Sc3 Sc1 65.40(3) . . ?
Sc2 Sc3 Sc1 55.25(3) . . ?
Sc5 Sc3 Sc1 62.56(3) . . ?
O19 Sc4 O23 75.93(14) . . ?
O19 Sc4 O6 149.83(15) . . ?
O23 Sc4 O6 96.06(14) . . ?
O19 Sc4 O9 91.23(14) . . ?
O23 Sc4 O9 154.51(16) . . ?
O6 Sc4 O9 105.50(14) . . ?
O19 Sc4 O17 82.21(14) . . ?
O23 Sc4 O17 121.45(14) . . ?
O6 Sc4 O17 77.40(13) . . ?
O9 Sc4 O17 77.32(13) . . ?
O19 Sc4 N2 111.03(17) . . ?
O23 Sc4 N2 84.87(17) . . ?
O6 Sc4 N2 96.86(16) . . ?
O9 Sc4 N2 79.28(17) . . ?
O17 Sc4 N2 153.32(16) . . ?
O19 Sc4 Sc6 37.85(10) . . ?
O23 Sc4 Sc6 40.50(10) . . ?
O6 Sc4 Sc6 122.02(10) . . ?
O9 Sc4 Sc6 128.91(10) . . ?
O17 Sc4 Sc6 94.64(9) . . ?
N2 Sc4 Sc6 110.06(13) . . ?
O19 Sc4 Sc3 79.45(10) . . ?
O23 Sc4 Sc3 150.51(10) . . ?
O6 Sc4 Sc3 97.13(10) . . ?
O9 Sc4 Sc3 40.20(10) . . ?
O17 Sc4 Sc3 37.96(9) . . ?
N2 Sc4 Sc3 119.42(14) . . ?
Sc6 Sc4 Sc3 110.97(4) . . ?
O19 Sc4 Sc2 120.21(11) . . ?
O23 Sc4 Sc2 121.29(12) . . ?
O6 Sc4 Sc2 40.14(10) . . ?
O9 Sc4 Sc2 84.19(11) . . ?
O17 Sc4 Sc2 38.59(9) . . ?
N2 Sc4 Sc2 126.21(13) . . ?
Sc6 Sc4 Sc2 119.92(4) . . ?
Sc3 Sc4 Sc2 59.68(3) . . ?
O19 Sc5 O10 92.31(14) . . ?
O19 Sc5 O16 90.79(15) . . ?
O10 Sc5 O16 113.17(15) . . ?
O19 Sc5 O22 81.98(13) . . ?
O10 Sc5 O22 165.49(15) . . ?
O16 Sc5 O22 80.39(14) . . ?
O19 Sc5 O20 97.01(14) . . ?
O10 Sc5 O20 89.36(14) . . ?
O16 Sc5 O20 155.89(13) . . ?
O22 Sc5 O20 78.18(13) . . ?
O19 Sc5 O24 170.45(14) . . ?
O10 Sc5 O24 97.24(14) . . ?
O16 Sc5 O24 85.67(15) . . ?
O22 Sc5 O24 88.68(13) . . ?
O20 Sc5 O24 82.93(14) . . ?
O19 Sc5 Sc6 38.20(10) . . ?
O10 Sc5 Sc6 129.40(10) . . ?
O16 Sc5 Sc6 84.07(11) . . ?
O22 Sc5 Sc6 43.79(9) . . ?
O20 Sc5 Sc6 88.05(10) . . ?
O24 Sc5 Sc6 132.40(10) . . ?
O19 Sc5 Sc7 92.05(10) . . ?
O10 Sc5 Sc7 155.09(11) . . ?
O16 Sc5 Sc7 42.25(10) . . ?
O22 Sc5 Sc7 39.14(10) . . ?
O20 Sc5 Sc7 114.39(9) . . ?
O24 Sc5 Sc7 79.37(10) . . ?
Sc6 Sc5 Sc7 62.30(3) . . ?
O19 Sc5 Sc8 93.13(11) . . ?
O10 Sc5 Sc8 131.62(11) . . ?
O16 Sc5 Sc8 114.78(10) . . ?
O22 Sc5 Sc8 36.36(10) . . ?
O20 Sc5 Sc8 42.26(9) . . ?
O24 Sc5 Sc8 80.36(10) . . ?
Sc6 Sc5 Sc8 62.64(3) . . ?
Sc7 Sc5 Sc8 72.54(3) . . ?
O19 Sc5 Sc3 70.04(10) . . ?
O10 Sc5 Sc3 30.76(10) . . ?
O16 Sc5 Sc3 131.87(10) . . ?
O22 Sc5 Sc3 135.61(10) . . ?
O20 Sc5 Sc3 72.09(9) . . ?
O24 Sc5 Sc3 118.70(11) . . ?
Sc6 Sc5 Sc3 102.27(4) . . ?
Sc7 Sc5 Sc3 161.86(4) . . ?
Sc8 Sc5 Sc3 110.12(4) . . ?
O19 Sc6 O13 103.72(15) . . ?
O19 Sc6 O23 76.91(14) . . ?
O13 Sc6 O23 115.55(16) . . ?
O19 Sc6 O21 87.69(14) . . ?
O13 Sc6 O21 151.14(14) . . ?
O23 Sc6 O21 92.69(15) . . ?
O19 Sc6 O22 81.12(13) . . ?
O13 Sc6 O22 77.86(14) . . ?
O23 Sc6 O22 156.42(14) . . ?
O21 Sc6 O22 77.88(14) . . ?
O19 Sc6 N3 162.68(16) . . ?
O13 Sc6 N3 92.04(16) . . ?
O23 Sc6 N3 89.93(16) . . ?
O21 Sc6 N3 81.65(16) . . ?
O22 Sc6 N3 109.66(16) . . ?
O19 Sc6 Sc5 38.07(10) . . ?
O13 Sc6 Sc5 91.40(11) . . ?
O23 Sc6 Sc5 114.63(11) . . ?
O21 Sc6 Sc5 81.35(10) . . ?
O22 Sc6 Sc5 43.05(9) . . ?
N3 Sc6 Sc5 150.63(14) . . ?
O19 Sc6 Sc4 38.28(10) . . ?
O13 Sc6 Sc4 125.46(11) . . ?
O23 Sc6 Sc4 41.09(10) . . ?
O21 Sc6 Sc4 79.50(9) . . ?
O22 Sc6 Sc4 115.40(9) . . ?
N3 Sc6 Sc4 125.52(13) . . ?
Sc5 Sc6 Sc4 74.20(3) . . ?
O19 Sc6 Sc7 89.08(11) . . ?
O13 Sc6 Sc7 40.86(10) . . ?
O23 Sc6 Sc7 148.91(12) . . ?
O21 Sc6 Sc7 114.61(10) . . ?
O22 Sc6 Sc7 37.28(10) . . ?
N3 Sc6 Sc7 107.75(12) . . ?
Sc5 Sc6 Sc7 59.14(3) . . ?
Sc4 Sc6 Sc7 126.60(4) . . ?
O19 Sc6 Sc8 93.61(11) . . ?
O13 Sc6 Sc8 108.51(11) . . ?
O23 Sc6 Sc8 135.94(12) . . ?
O21 Sc6 Sc8 43.52(9) . . ?
O22 Sc6 Sc8 37.02(10) . . ?
N3 Sc6 Sc8 88.04(13) . . ?
Sc5 Sc6 Sc8 63.27(3) . . ?
Sc4 Sc6 Sc8 110.47(4) . . ?
Sc7 Sc6 Sc8 71.65(3) . . ?
O14 Sc7 O22 95.82(15) . . ?
O14 Sc7 O15 95.49(15) . . ?
O22 Sc7 O15 97.98(16) . . ?
O14 Sc7 O16 177.57(15) . . ?
O22 Sc7 O16 82.33(14) . . ?
O15 Sc7 O16 86.33(14) . . ?
O14 Sc7 O13 89.62(15) . . ?
O22 Sc7 O13 79.17(14) . . ?
O15 Sc7 O13 174.39(15) . . ?
O16 Sc7 O13 88.49(14) . . ?
O14 Sc7 N4 91.83(17) . . ?
O22 Sc7 N4 166.38(16) . . ?
O15 Sc7 N4 92.46(17) . . ?
O16 Sc7 N4 89.68(16) . . ?
O13 Sc7 N4 89.66(17) . . ?
O14 Sc7 Sc5 137.28(12) . . ?
O22 Sc7 Sc5 42.20(10) . . ?
O15 Sc7 Sc5 85.60(11) . . ?
O16 Sc7 Sc5 41.17(10) . . ?
O13 Sc7 Sc5 89.08(10) . . ?
N4 Sc7 Sc5 130.85(13) . . ?
O14 Sc7 Sc6 97.11(11) . . ?
O22 Sc7 Sc6 40.80(10) . . ?
O15 Sc7 Sc6 137.83(12) . . ?
O16 Sc7 Sc6 80.47(10) . . ?
O13 Sc7 Sc6 38.66(10) . . ?
N4 Sc7 Sc6 127.03(13) . . ?
Sc5 Sc7 Sc6 58.56(3) . . ?
O4 Sc8 O2 116.91(17) . . ?
O4 Sc8 O22 120.79(15) . . ?
O2 Sc8 O22 111.79(16) . . ?
O4 Sc8 O1 84.03(15) . . ?
O2 Sc8 O1 82.58(15) . . ?
O22 Sc8 O1 134.70(13) . . ?
O4 Sc8 O3 80.65(14) . . ?
O2 Sc8 O3 80.26(15) . . ?
O22 Sc8 O3 76.37(13) . . ?
O1 Sc8 O3 148.64(14) . . ?
O4 Sc8 O20 85.30(14) . . ?
O2 Sc8 O20 143.79(15) . . ?
O22 Sc8 O20 73.88(12) . . ?
O1 Sc8 O20 71.13(12) . . ?
O3 Sc8 O20 133.94(14) . . ?
O4 Sc8 O21 148.37(14) . . ?
O2 Sc8 O21 76.89(15) . . ?
O22 Sc8 O21 72.86(13) . . ?
O1 Sc8 O21 69.07(13) . . ?
O3 Sc8 O21 130.89(13) . . ?
O20 Sc8 O21 70.76(12) . . ?
O4 Sc8 Sc1 105.80(11) . . ?
O2 Sc8 Sc1 101.87(12) . . ?
O22 Sc8 Sc1 94.71(9) . . ?
O1 Sc8 Sc1 40.08(9) . . ?
O3 Sc8 Sc1 170.93(11) . . ?
O20 Sc8 Sc1 42.38(9) . . ?
O21 Sc8 Sc1 42.62(8) . . ?
O4 Sc8 Sc6 155.90(12) . . ?
O2 Sc8 Sc6 86.36(13) . . ?
O22 Sc8 Sc6 37.53(9) . . ?
O1 Sc8 Sc6 106.50(10) . . ?
O3 Sc8 Sc6 98.41(10) . . ?
O20 Sc8 Sc6 78.08(9) . . ?
O21 Sc8 Sc6 37.78(9) . . ?
Sc1 Sc8 Sc6 73.06(3) . . ?
O4 Sc8 Sc5 102.44(12) . . ?
O2 Sc8 Sc5 140.45(13) . . ?
O22 Sc8 Sc5 36.28(9) . . ?
O1 Sc8 Sc5 106.48(9) . . ?
O3 Sc8 Sc5 103.47(10) . . ?
O20 Sc8 Sc5 38.00(9) . . ?
O21 Sc8 Sc5 71.23(9) . . ?
Sc1 Sc8 Sc5 69.20(3) . . ?
Sc6 Sc8 Sc5 54.09(3) . . ?
C1 O1 Sc1 140.1(3) . . ?
C1 O1 Sc8 126.1(3) . . ?
Sc1 O1 Sc8 93.55(15) . . ?
C12 O2 Sc8 167.7(4) . . ?
C23 O3 Sc8 123.8(3) . . ?
C34 O4 Sc8 160.2(4) . . ?
C51 O5 Sc1 131.1(3) . . ?
C51 O5 Sc2 129.9(3) . . ?
Sc1 O5 Sc2 99.00(15) . . ?
C62 O6 Sc4 138.9(3) . . ?
C62 O6 Sc2 116.3(3) . . ?
Sc4 O6 Sc2 102.07(14) . . ?
C73 O7 Sc2 144.3(4) . . ?
C84 O8 Sc2 120.8(3) . . ?
C101 O9 Sc3 118.9(3) . . ?
C101 O9 Sc4 141.9(3) . . ?
Sc3 O9 Sc4 99.21(15) . . ?
C112 O10 Sc5 123.3(3) . . ?
C112 O10 Sc3 116.9(3) . . ?
Sc5 O10 Sc3 118.84(17) . . ?
C123 O11 Sc3 122.0(3) . . ?
C134 O12 Sc3 117.7(3) . . ?
C134 O12 Sc2 140.2(3) . . ?
Sc3 O12 Sc2 102.06(14) . . ?
C151 O13 Sc6 144.0(3) . . ?
C151 O13 Sc7 113.7(3) . . ?
Sc6 O13 Sc7 100.48(15) . . ?
C162 O14 Sc7 119.3(3) . . ?
C173 O15 Sc7 115.3(3) . . ?
C184 O16 Sc5 145.4(3) . . ?
C184 O16 Sc7 118.0(3) . . ?
Sc5 O16 Sc7 96.58(15) . . ?
Sc3 O17 Sc1 125.41(16) . . ?
Sc3 O17 Sc2 103.93(14) . . ?
Sc1 O17 Sc2 99.24(15) . . ?
Sc3 O17 Sc4 100.35(15) . . ?
Sc1 O17 Sc4 121.93(15) . . ?
Sc2 O17 Sc4 102.30(13) . . ?
Sc5 O19 Sc6 103.73(15) . . ?
Sc5 O19 Sc4 142.81(19) . . ?
Sc6 O19 Sc4 103.87(16) . . ?
Sc1 O20 Sc5 122.73(16) . . ?
Sc1 O20 Sc8 89.42(12) . . ?
Sc5 O20 Sc8 99.74(13) . . ?
Sc6 O21 Sc1 134.12(17) . . ?
Sc6 O21 Sc8 98.71(14) . . ?
Sc1 O21 Sc8 88.22(12) . . ?
Sc7 O22 Sc5 98.65(15) . . ?
Sc7 O22 Sc8 140.67(17) . . ?
Sc5 O22 Sc8 107.37(15) . . ?
Sc7 O22 Sc6 101.92(15) . . ?
Sc5 O22 Sc6 93.17(13) . . ?
Sc8 O22 Sc6 105.45(15) . . ?
Sc6 O23 Sc4 98.41(15) . . ?
O1 C1 C6 120.6(5) . . ?
O1 C1 C2 119.8(5) . . ?
C6 C1 C2 119.6(5) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 C44 121.1(5) . . ?
C1 C2 C44 121.5(5) . . ?
C2 C3 C4 124.9(6) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C5 115.7(6) . . ?
C3 C4 C7 121.8(6) . . ?
C5 C4 C7 122.5(6) . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 119.3(5) . . ?
C1 C6 C11 121.8(5) . . ?
C5 C6 C11 118.8(5) . . ?
C4 C7 C10 109.6(5) . . ?
C4 C7 C8 109.3(6) . . ?
C10 C7 C8 111.0(6) . . ?
C4 C7 C9 111.8(6) . . ?
C10 C7 C9 107.1(6) . . ?
C8 C7 C9 108.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 112.6(4) . . ?
C13 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
C13 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C13 120.2(5) . . ?
O2 C12 C17 119.3(6) . . ?
C13 C12 C17 120.5(5) . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 C11 120.4(6) . . ?
C12 C13 C11 120.9(5) . . ?
C13 C14 C15 122.3(6) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 117.2(6) . . ?
C14 C15 C18 119.5(6) . . ?
C16 C15 C18 123.3(6) . . ?
C17 C16 C15 122.1(6) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C12 119.1(6) . . ?
C16 C17 C22 120.8(5) . . ?
C12 C17 C22 120.0(5) . . ?
C19 C18 C20 109.3(7) . . ?
C19 C18 C15 110.2(6) . . ?
C20 C18 C15 109.0(6) . . ?
C19 C18 C21 109.3(6) . . ?
C20 C18 C21 108.0(6) . . ?
C15 C18 C21 111.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 111.2(5) . . ?
C24 C22 H22A 109.4 . . ?
C17 C22 H22A 109.4 . . ?
C24 C22 H22B 109.4 . . ?
C17 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 121.6(5) . . ?
C24 C23 O3 120.0(5) . . ?
C28 C23 O3 118.4(5) . . ?
C23 C24 C25 117.5(6) . . ?
C23 C24 C22 123.7(5) . . ?
C25 C24 C22 118.8(5) . . ?
C26 C25 C24 122.9(6) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.1(5) . . ?
C25 C26 C29 122.7(6) . . ?
C27 C26 C29 120.2(6) . . ?
C28 C27 C26 122.2(6) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 118.7(6) . . ?
C27 C28 C33 119.1(5) . . ?
C23 C28 C33 122.0(5) . . ?
C32 C29 C30 105.7(8) . . ?
C32 C29 C26 109.4(6) . . ?
C30 C29 C26 111.4(6) . . ?
C32 C29 C31 111.9(8) . . ?
C30 C29 C31 110.4(8) . . ?
C26 C29 C31 108.1(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 109.3(5) . . ?
C35 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C35 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
O4 C34 C39 121.1(5) . . ?
O4 C34 C35 119.6(5) . . ?
C39 C34 C35 119.3(5) . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 C33 119.6(5) . . ?
C34 C35 C33 120.4(5) . . ?
C37 C36 C35 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.6(5) . . ?
C36 C37 C40 122.4(5) . . ?
C38 C37 C40 119.8(5) . . ?
C39 C38 C37 122.3(5) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C34 119.0(5) . . ?
C38 C39 C44 120.5(5) . . ?
C34 C39 C44 120.4(5) . . ?
C43 C40 C37 110.7(5) . . ?
C43 C40 C42 107.4(6) . . ?
C37 C40 C42 112.2(5) . . ?
C43 C40 C41 110.2(6) . . ?
C37 C40 C41 108.8(5) . . ?
C42 C40 C41 107.6(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 112.7(4) . . ?
C2 C44 H44A 109.0 . . ?
C39 C44 H44A 109.0 . . ?
C2 C44 H44B 109.0 . . ?
C39 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
O5 C51 C52 120.8(6) . . ?
O5 C51 C56 117.8(6) . . ?
C52 C51 C56 121.3(6) . . ?
C51 C52 C53 117.4(7) . . ?
C51 C52 C94 121.8(6) . . ?
C53 C52 C94 120.8(7) . . ?
C54 C53 C52 123.3(7) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 C55 117.0(7) . . ?
C53 C54 C57 121.5(8) . . ?
C55 C54 C57 121.5(8) . . ?
C54 C55 C56 122.4(7) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C51 118.6(7) . . ?
C55 C56 C61 120.0(6) . . ?
C51 C56 C61 121.2(5) . . ?
C58B C57 C60B 103.5(15) . . ?
C58 C57 C60 109.3(11) . . ?
C58B C57 C59B 110.4(14) . . ?
C60B C57 C59B 112.8(16) . . ?
C58 C57 C59 109.1(11) . . ?
C60 C57 C59 108.1(10) . . ?
C58B C57 C54 109.7(11) . . ?
C58 C57 C54 110.8(9) . . ?
C60B C57 C54 111.3(13) . . ?
C60 C57 C54 107.9(9) . . ?
C59B C57 C54 109.0(11) . . ?
C59 C57 C54 111.4(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C56 C61 C63 110.8(5) . . ?
C56 C61 H61A 109.5 . . ?
C63 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C63 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
O6 C62 C63 120.1(5) . . ?
O6 C62 C67 121.1(5) . . ?
C63 C62 C67 118.7(5) . . ?
C64 C63 C62 119.5(5) . . ?
C64 C63 C61 116.4(5) . . ?
C62 C63 C61 123.6(5) . . ?
C63 C64 C65 123.4(6) . . ?
C63 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C66 C65 C64 116.1(5) . . ?
C66 C65 C68 124.4(6) . . ?
C64 C65 C68 119.5(6) . . ?
C65 C66 C67 122.8(6) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C62 119.4(5) . . ?
C66 C67 C72 117.4(5) . . ?
C62 C67 C72 123.1(5) . . ?
C70B C68 C65 122.4(12) . . ?
C71A C68 C65 116.3(8) . . ?
C71A C68 C69A 109.1(9) . . ?
C65 C68 C69A 110.4(8) . . ?
C71A C68 C70A 110.5(8) . . ?
C65 C68 C70A 107.3(7) . . ?
C69A C68 C70A 102.3(8) . . ?
C70B C68 C69B 112.5(18) . . ?
C65 C68 C69B 103.5(15) . . ?
C70B C68 C71B 107.8(13) . . ?
C65 C68 C71B 106.5(9) . . ?
C69B C68 C71B 102.1(15) . . ?
C68 C69A H69A 109.5 . . ?
C68 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C68 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C68 C70A H70A 109.5 . . ?
C68 C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C68 C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68 C71A H71A 109.5 . . ?
C68 C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C68 C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C68 C69B H69D 109.5 . . ?
C68 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C68 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C68 C70B H70D 109.5 . . ?
C68 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C68 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68 C71B H71D 109.5 . . ?
C68 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C68 C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C67 C72 C74 118.1(5) . . ?
C67 C72 H72A 107.8 . . ?
C74 C72 H72A 107.8 . . ?
C67 C72 H72B 107.8 . . ?
C74 C72 H72B 107.8 . . ?
H72A C72 H72B 107.1 . . ?
O7 C73 C74 119.7(5) . . ?
O7 C73 C78 119.0(6) . . ?
C74 C73 C78 121.3(5) . . ?
C75 C74 C73 117.7(6) . . ?
C75 C74 C72 121.8(6) . . ?
C73 C74 C72 120.2(5) . . ?
C74 C75 C76 122.9(7) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C77 C76 C75 117.1(6) . . ?
C77 C76 C79 121.9(7) . . ?
C75 C76 C79 120.9(8) . . ?
C76 C77 C78 122.3(6) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C77 C78 C73 118.6(6) . . ?
C77 C78 C83 121.9(6) . . ?
C73 C78 C83 119.0(5) . . ?
C82 C79 C76 110.3(8) . . ?
C82 C79 C81 114.0(9) . . ?
C76 C79 C81 114.7(8) . . ?
C82 C79 C80 108.0(10) . . ?
C76 C79 C80 108.2(8) . . ?
C81 C79 C80 100.8(9) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 C85 118.3(5) . . ?
C78 C83 H83A 107.7 . . ?
C85 C83 H83A 107.7 . . ?
C78 C83 H83B 107.7 . . ?
C85 C83 H83B 107.7 . . ?
H83A C83 H83B 107.1 . . ?
O8 C84 C89 120.5(7) . . ?
O8 C84 C85 121.2(6) . . ?
C89 C84 C85 118.3(7) . . ?
C86 C85 C84 118.0(7) . . ?
C86 C85 C83 120.5(7) . . ?
C84 C85 C83 121.5(6) . . ?
C85 C86 C87 124.1(8) . . ?
C85 C86 H86 117.9 . . ?
C87 C86 H86 117.9 . . ?
C88 C87 C86 117.0(8) . . ?
C88 C87 C90 120.6(9) . . ?
C86 C87 C90 122.3(10) . . ?
C87 C88 C89 122.2(8) . . ?
C87 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C84 120.3(8) . . ?
C88 C89 C94 117.8(7) . . ?
C84 C89 C94 121.8(7) . . ?
C93 C90 C91 112.9(13) . . ?
C93 C90 C87 110.8(11) . . ?
C91 C90 C87 111.2(11) . . ?
C93 C90 C92 107.7(14) . . ?
C91 C90 C92 102.9(15) . . ?
C87 C90 C92 111.0(11) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C52 C94 C89 111.1(6) . . ?
C52 C94 H94A 109.4 . . ?
C89 C94 H94A 109.4 . . ?
C52 C94 H94B 109.4 . . ?
C89 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
O9 C101 C106 120.4(5) . . ?
O9 C101 C102 118.7(5) . . ?
C106 C101 C102 120.8(5) . . ?
C101 C102 C103 117.6(6) . . ?
C101 C102 C144 122.1(5) . . ?
C103 C102 C144 120.2(5) . . ?
C104 C103 C102 123.1(5) . . ?
C104 C103 H103 118.4 . . ?
C102 C103 H103 118.4 . . ?
C103 C104 C105 116.8(6) . . ?
C103 C104 C107 121.3(5) . . ?
C105 C104 C107 122.0(6) . . ?
C104 C105 C106 123.1(6) . . ?
C104 C105 H105 118.4 . . ?
C106 C105 H105 118.4 . . ?
C105 C106 C101 118.5(5) . . ?
C105 C106 C111 119.5(6) . . ?
C101 C106 C111 121.9(5) . . ?
C10F C107 C10D 120.6(10) . . ?
C10A C107 C10B 114.3(8) . . ?
C10F C107 C104 117.7(9) . . ?
C10A C107 C104 113.6(8) . . ?
C10D C107 C104 113.9(8) . . ?
C10B C107 C104 113.9(6) . . ?
C10A C107 C10C 105.8(8) . . ?
C10B C107 C10C 102.6(8) . . ?
C104 C107 C10C 105.1(8) . . ?
C10F C107 C10E 105.0(11) . . ?
C10D C107 C10E 94.5(9) . . ?
C104 C107 C10E 98.1(10) . . ?
C107 C10A H10D 109.5 . . ?
C107 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C107 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C107 C10C H10G 109.5 . . ?
C107 C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C107 C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C107 C10B H10J 109.5 . . ?
C107 C10B H10K 109.5 . . ?
H10J C10B H10K 109.5 . . ?
C107 C10B H10L 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C107 C10D H10M 109.5 . . ?
C107 C10D H10N 109.5 . . ?
H10M C10D H10N 109.5 . . ?
C107 C10D H10O 109.5 . . ?
H10M C10D H10O 109.5 . . ?
H10N C10D H10O 109.5 . . ?
C107 C10E H10P 109.5 . . ?
C107 C10E H10Q 109.5 . . ?
H10P C10E H10Q 109.5 . . ?
C107 C10E H10R 109.5 . . ?
H10P C10E H10R 109.5 . . ?
H10Q C10E H10R 109.5 . . ?
C107 C10F H10S 109.5 . . ?
C107 C10F H10T 109.5 . . ?
H10S C10F H10T 109.5 . . ?
C107 C10F H10U 109.5 . . ?
H10S C10F H10U 109.5 . . ?
H10T C10F H10U 109.5 . . ?
C113 C111 C106 111.9(5) . . ?
C113 C111 H11C 109.2 . . ?
C106 C111 H11C 109.2 . . ?
C113 C111 H11D 109.2 . . ?
C106 C111 H11D 109.2 . . ?
H11C C111 H11D 107.9 . . ?
O10 C112 C113 119.2(5) . . ?
O10 C112 C117 118.3(5) . . ?
C113 C112 C117 122.3(5) . . ?
C114 C113 C112 117.1(6) . . ?
C114 C113 C111 121.0(6) . . ?
C112 C113 C111 121.8(5) . . ?
C113 C114 C115 122.7(7) . . ?
C113 C114 H114 118.7 . . ?
C115 C114 H114 118.7 . . ?
C116 C115 C114 117.6(6) . . ?
C116 C115 C118 120.5(7) . . ?
C114 C115 C118 121.8(7) . . ?
C115 C116 C117 123.2(6) . . ?
C115 C116 H116 118.4 . . ?
C117 C116 H116 118.4 . . ?
C116 C117 C112 116.9(6) . . ?
C116 C117 C122 120.2(5) . . ?
C112 C117 C122 122.8(5) . . ?
C121 C118 C119 114.0(8) . . ?
C121 C118 C120 110.6(8) . . ?
C119 C118 C120 105.5(9) . . ?
C121 C118 C115 105.8(8) . . ?
C119 C118 C115 112.2(7) . . ?
C120 C118 C115 108.8(6) . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C118 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C117 C122 C124 112.5(5) . . ?
C117 C122 H12G 109.1 . . ?
C124 C122 H12G 109.1 . . ?
C117 C122 H12H 109.1 . . ?
C124 C122 H12H 109.1 . . ?
H12G C122 H12H 107.8 . . ?
O11 C123 C128 120.2(5) . . ?
O11 C123 C124 118.5(5) . . ?
C128 C123 C124 121.2(5) . . ?
C125 C124 C123 117.4(6) . . ?
C125 C124 C122 121.3(5) . . ?
C123 C124 C122 121.3(5) . . ?
C126 C125 C124 122.6(6) . . ?
C126 C125 H125 118.7 . . ?
C124 C125 H125 118.7 . . ?
C127 C126 C125 117.8(6) . . ?
C127 C126 C129 121.8(7) . . ?
C125 C126 C129 120.4(7) . . ?
C126 C127 C128 122.7(6) . . ?
C126 C127 H127 118.7 . . ?
C128 C127 H127 118.7 . . ?
C127 C128 C123 118.2(6) . . ?
C127 C128 C133 120.5(5) . . ?
C123 C128 C133 121.2(5) . . ?
C132 C129 C130 129.2(10) . . ?
C132 C129 C126 117.7(8) . . ?
C130 C129 C126 111.1(9) . . ?
C132 C129 C131 93.8(12) . . ?
C130 C129 C131 86.8(11) . . ?
C126 C129 C131 104.7(9) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C135 C133 C128 112.8(5) . . ?
C135 C133 H13J 109.0 . . ?
C128 C133 H13J 109.0 . . ?
C135 C133 H13K 109.0 . . ?
C128 C133 H13K 109.0 . . ?
H13J C133 H13K 107.8 . . ?
O12 C134 C139 118.7(5) . . ?
O12 C134 C135 119.9(5) . . ?
C139 C134 C135 121.2(5) . . ?
C136 C135 C134 117.3(6) . . ?
C136 C135 C133 120.3(5) . . ?
C134 C135 C133 122.3(5) . . ?
C135 C136 C137 123.1(6) . . ?
C135 C136 H136 118.5 . . ?
C137 C136 H136 118.5 . . ?
C138 C137 C136 117.3(5) . . ?
C138 C137 C140 122.6(6) . . ?
C136 C137 C140 120.0(6) . . ?
C137 C138 C139 122.3(6) . . ?
C137 C138 H138 118.9 . . ?
C139 C138 H138 118.9 . . ?
C138 C139 C134 118.7(6) . . ?
C138 C139 C144 119.3(6) . . ?
C134 C139 C144 121.9(5) . . ?
C137 C140 C142 108.1(7) . . ?
C137 C140 C143 112.1(6) . . ?
C142 C140 C143 106.8(7) . . ?
C137 C140 C141 110.4(7) . . ?
C142 C140 C141 110.4(8) . . ?
C143 C140 C141 108.9(8) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C102 C144 C139 113.0(5) . . ?
C102 C144 H14J 109.0 . . ?
C139 C144 H14J 109.0 . . ?
C102 C144 H14K 109.0 . . ?
C139 C144 H14K 109.0 . . ?
H14J C144 H14K 107.8 . . ?
O13 C151 C156 118.8(5) . . ?
O13 C151 C152 119.6(5) . . ?
C156 C151 C152 121.4(6) . . ?
C151 C152 C153 117.6(6) . . ?
C151 C152 C161 123.3(5) . . ?
C153 C152 C161 118.8(5) . . ?
C154 C153 C152 123.0(6) . . ?
C154 C153 H153 118.5 . . ?
C152 C153 H153 118.5 . . ?
C153 C154 C155 117.1(6) . . ?
C153 C154 C157 123.1(7) . . ?
C155 C154 C157 119.8(7) . . ?
C154 C155 C156 122.4(6) . . ?
C154 C155 H155 118.8 . . ?
C156 C155 H155 118.8 . . ?
C151 C156 C155 118.2(6) . . ?
C151 C156 C194 122.4(6) . . ?
C155 C156 C194 119.3(6) . . ?
C160 C157 C159 116.9(10) . . ?
C160 C157 C154 113.7(7) . . ?
C159 C157 C154 110.0(10) . . ?
C160 C157 C158 103.6(10) . . ?
C159 C157 C158 102.6(9) . . ?
C154 C157 C158 109.1(9) . . ?
C157 C158 H15A 109.5 . . ?
C157 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
C157 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C163 C161 C152 113.4(5) . . ?
C163 C161 H16D 108.9 . . ?
C152 C161 H16D 108.9 . . ?
C163 C161 H16E 108.9 . . ?
C152 C161 H16E 108.9 . . ?
H16D C161 H16E 107.7 . . ?
O14 C162 C163 119.0(5) . . ?
O14 C162 C167 118.9(5) . . ?
C163 C162 C167 121.9(5) . . ?
C162 C163 C164 118.2(6) . . ?
C162 C163 C161 120.8(5) . . ?
C164 C163 C161 120.9(6) . . ?
C165 C164 C163 122.2(6) . . ?
C165 C164 H164 118.9 . . ?
C163 C164 H164 118.9 . . ?
C164 C165 C166 118.1(6) . . ?
C164 C165 C168 119.6(7) . . ?
C166 C165 C168 122.3(6) . . ?
C165 C166 C167 122.8(6) . . ?
C165 C166 H166 118.6 . . ?
C167 C166 H166 118.6 . . ?
C162 C167 C166 116.5(6) . . ?
C162 C167 C172 122.5(5) . . ?
C166 C167 C172 120.9(6) . . ?
C170 C168 C165 112.8(7) . . ?
C170 C168 C169 108.2(6) . . ?
C165 C168 C169 108.7(7) . . ?
C170 C168 C171 108.7(7) . . ?
C165 C168 C171 109.6(6) . . ?
C169 C168 C171 108.8(7) . . ?
C168 C169 H16F 109.5 . . ?
C168 C169 H16G 109.5 . . ?
H16F C169 H16G 109.5 . . ?
C168 C169 H16H 109.5 . . ?
H16F C169 H16H 109.5 . . ?
H16G C169 H16H 109.5 . . ?
C168 C170 H17A 109.5 . . ?
C168 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C168 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C168 C171 H17D 109.5 . . ?
C168 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C168 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C174 C172 C167 112.3(5) . . ?
C174 C172 H17G 109.2 . . ?
C167 C172 H17G 109.2 . . ?
C174 C172 H17H 109.2 . . ?
C167 C172 H17H 109.2 . . ?
H17G C172 H17H 107.9 . . ?
O15 C173 C178 121.9(6) . . ?
O15 C173 C174 118.2(6) . . ?
C178 C173 C174 119.9(6) . . ?
C175 C174 C173 116.6(6) . . ?
C175 C174 C172 121.6(6) . . ?
C173 C174 C172 121.7(6) . . ?
C176 C175 C174 125.4(8) . . ?
C176 C175 H175 117.3 . . ?
C174 C175 H175 117.3 . . ?
C175 C176 C177 115.8(7) . . ?
C175 C176 C179 124.3(9) . . ?
C177 C176 C179 119.9(9) . . ?
C178 C177 C176 123.2(8) . . ?
C178 C177 H177 118.4 . . ?
C176 C177 H177 118.4 . . ?
C177 C178 C173 119.1(7) . . ?
C177 C178 C183 118.8(7) . . ?
C173 C178 C183 122.1(6) . . ?
C180 C179 C176 119.3(12) . . ?
C180 C179 C181 110.3(15) . . ?
C176 C179 C181 108.4(13) . . ?
C180 C179 C182 106.7(14) . . ?
C176 C179 C182 107.5(10) . . ?
C181 C179 C182 103.4(14) . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C179 C181 H18D 109.5 . . ?
C179 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C179 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C179 C182 H18G 109.5 . . ?
C179 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C179 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C185 C183 C178 112.6(6) . . ?
C185 C183 H18J 109.1 . . ?
C178 C183 H18J 109.1 . . ?
C185 C183 H18K 109.1 . . ?
C178 C183 H18K 109.1 . . ?
H18J C183 H18K 107.8 . . ?
O16 C184 C185 121.0(6) . . ?
O16 C184 C189 119.3(5) . . ?
C185 C184 C189 119.6(6) . . ?
C186 C185 C184 119.8(7) . . ?
C186 C185 C183 119.4(6) . . ?
C184 C185 C183 120.7(6) . . ?
C187 C186 C185 122.7(7) . . ?
C187 C186 H186 118.7 . . ?
C185 C186 H186 118.7 . . ?
C186 C187 C188 116.8(7) . . ?
C186 C187 C190 121.5(8) . . ?
C188 C187 C190 121.6(8) . . ?
C187 C188 C189 123.0(7) . . ?
C187 C188 H188 118.5 . . ?
C189 C188 H188 118.5 . . ?
C184 C189 C188 117.8(6) . . ?
C184 C189 C194 123.3(6) . . ?
C188 C189 C194 118.8(6) . . ?
C191 C190 C193 106.6(12) . . ?
C191 C190 C187 114.0(9) . . ?
C193 C190 C187 109.0(11) . . ?
C191 C190 C192 111.5(13) . . ?
C193 C190 C192 109.0(14) . . ?
C187 C190 C192 106.7(10) . . ?
C190 C191 H19D 109.5 . . ?
C190 C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
C190 C191 H19F 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C190 C192 H19G 109.5 . . ?
C190 C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?
C190 C192 H19I 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
C190 C193 H19J 109.5 . . ?
C190 C193 H19K 109.5 . . ?
H19J C193 H19K 109.5 . . ?
C190 C193 H19L 109.5 . . ?
H19J C193 H19L 109.5 . . ?
H19K C193 H19L 109.5 . . ?
C156 C194 C189 111.2(5) . . ?
C156 C194 H19M 109.4 . . ?
C189 C194 H19M 109.4 . . ?
C156 C194 H19N 109.4 . . ?
C189 C194 H19N 109.4 . . ?
H19M C194 H19N 108.0 . . ?
N1 C201 C202 179.2(9) . . ?
C201 C202 H20M 109.5 . . ?
C201 C202 H20N 109.5 . . ?
H20M C202 H20N 109.5 . . ?
C201 C202 H20O 109.5 . . ?
H20M C202 H20O 109.5 . . ?
H20N C202 H20O 109.5 . . ?
N2 C203 C204 174.5(10) . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
N3 C205 C206 178.0(8) . . ?
C205 C206 H20G 109.5 . . ?
C205 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C205 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
N4 C207 C208 177.6(9) . . ?
C207 C208 H20J 109.5 . . ?
C207 C208 H20K 109.5 . . ?
H20J C208 H20K 109.5 . . ?
C207 C208 H20L 109.5 . . ?
H20J C208 H20L 109.5 . . ?
H20K C208 H20L 109.5 . . ?
N5 C209 C210 179.3(9) . . ?
C209 C210 H21P 109.5 . . ?
C209 C210 H21Q 109.5 . . ?
H21P C210 H21Q 109.5 . . ?
C209 C210 H21R 109.5 . . ?
H21P C210 H21R 109.5 . . ?
H21Q C210 H21R 109.5 . . ?
N6 C211 C212 177.4(12) . . ?
C211 C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N7 C213 C214 164.1(16) . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N8 C215 C216 177.6(11) . . ?
C215 C216 H21J 109.5 . . ?
C215 C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C215 C216 H21L 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
N9 C217 C218 157.3(17) . . ?
C217 C218 H21M 109.5 . . ?
C217 C218 H21N 109.5 . . ?
H21M C218 H21N 109.5 . . ?
C217 C218 H21O 109.5 . . ?
H21M C218 H21O 109.5 . . ?
H21N C218 H21O 109.5 . . ?
N10 C219 C220 168(2) . . ?
C219 C220 H22C 109.5 . . ?
C219 C220 H22D 109.5 . . ?
H22C C220 H22D 109.5 . . ?
C219 C220 H22E 109.5 . . ?
H22C C220 H22E 109.5 . . ?
H22D C220 H22E 109.5 . . ?
C201 N1 Sc3 175.4(5) . . ?
C203 N2 Sc4 153.1(6) . . ?
C205 N3 Sc6 166.2(5) . . ?
C207 N4 Sc7 177.2(6) . . ?
C222 C221 N11 161(2) . . ?
C221 C222 H22F 109.5 . . ?
C221 C222 H22G 109.5 . . ?
H22F C222 H22G 109.5 . . ?
C221 C222 H22H 109.5 . . ?
H22F C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
C223 C224 H22J 109.5 . . ?
H22I C224 H22J 109.5 . . ?
C223 C224 H22K 109.5 . . ?
H22I C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
C224 C223 N12 171(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.041(4) . ?
Sc1 O5 2.076(4) . ?
Sc1 O17 2.082(3) . ?
Sc1 O20 2.132(4) . ?
Sc1 O21 2.143(4) . ?
Sc1 O18 2.176(4) . ?
Sc1 Sc8 3.1631(13) . ?
Sc1 Sc2 3.2300(13) . ?
Sc1 Sc3 3.6438(14) . ?
Sc2 O7 1.914(4) . ?
Sc2 O8 2.056(4) . ?
Sc2 O12 2.133(4) . ?
Sc2 O17 2.157(3) . ?
Sc2 O5 2.171(4) . ?
Sc2 O6 2.228(4) . ?
Sc2 Sc3 3.2895(15) . ?
Sc2 Sc4 3.3789(15) . ?
Sc3 O11 2.017(4) . ?
Sc3 O17 2.018(3) . ?
Sc3 O12 2.098(4) . ?
Sc3 O10 2.108(4) . ?
Sc3 O9 2.110(4) . ?
Sc3 N1 2.301(5) . ?
Sc3 Sc4 3.2269(14) . ?
Sc3 Sc5 3.6105(14) . ?
Sc4 O19 2.014(3) . ?
Sc4 O23 2.098(4) . ?
Sc4 O6 2.117(4) . ?
Sc4 O9 2.127(4) . ?
Sc4 O17 2.181(4) . ?
Sc4 N2 2.244(6) . ?
Sc4 Sc6 3.1570(13) . ?
Sc5 O19 1.990(4) . ?
Sc5 O10 2.085(3) . ?
Sc5 O16 2.090(4) . ?
Sc5 O22 2.143(3) . ?
Sc5 O20 2.159(4) . ?
Sc5 O24 2.208(4) . ?
Sc5 Sc6 3.1344(14) . ?
Sc5 Sc7 3.1538(14) . ?
Sc5 Sc8 3.4566(14) . ?
Sc6 O19 1.995(4) . ?
Sc6 O13 2.067(4) . ?
Sc6 O23 2.072(4) . ?
Sc6 O21 2.130(4) . ?
Sc6 O22 2.172(3) . ?
Sc6 N3 2.282(5) . ?
Sc6 Sc7 3.2529(15) . ?
Sc6 Sc8 3.4370(15) . ?
Sc7 O14 2.005(4) . ?
Sc7 O22 2.014(4) . ?
Sc7 O15 2.045(4) . ?
Sc7 O16 2.135(4) . ?
Sc7 O13 2.164(4) . ?
Sc7 N4 2.299(6) . ?
Sc8 O4 1.944(4) . ?
Sc8 O2 1.962(4) . ?
Sc8 O22 2.147(4) . ?
Sc8 O1 2.294(4) . ?
Sc8 O3 2.333(4) . ?
Sc8 O20 2.358(3) . ?
Sc8 O21 2.394(3) . ?
O1 C1 1.366(6) . ?
O2 C12 1.350(6) . ?
O3 C23 1.404(6) . ?
O4 C34 1.336(6) . ?
O5 C51 1.381(7) . ?
O6 C62 1.388(6) . ?
O7 C73 1.325(6) . ?
O8 C84 1.349(7) . ?
O9 C101 1.379(6) . ?
O10 C112 1.385(6) . ?
O11 C123 1.367(6) . ?
O12 C134 1.380(6) . ?
O13 C151 1.376(7) . ?
O14 C162 1.373(7) . ?
O15 C173 1.360(7) . ?
O16 C184 1.379(7) . ?
C1 C6 1.396(7) . ?
C1 C2 1.414(8) . ?
C2 C3 1.382(8) . ?
C2 C44 1.513(8) . ?
C3 C4 1.387(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 C7 1.521(9) . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.520(8) . ?
C7 C10 1.528(9) . ?
C7 C8 1.532(10) . ?
C7 C9 1.554(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.516(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(8) . ?
C12 C17 1.403(8) . ?
C13 C14 1.391(8) . ?
C14 C15 1.396(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(9) . ?
C15 C18 1.535(9) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9500 . ?
C17 C22 1.513(8) . ?
C18 C19 1.531(10) . ?
C18 C20 1.533(11) . ?
C18 C21 1.537(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.506(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.381(8) . ?
C23 C28 1.392(8) . ?
C24 C25 1.409(8) . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(9) . ?
C26 C29 1.529(9) . ?
C27 C28 1.389(8) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(8) . ?
C29 C32 1.516(12) . ?
C29 C30 1.529(12) . ?
C29 C31 1.538(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.513(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.406(8) . ?
C34 C35 1.407(8) . ?
C35 C36 1.392(8) . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(8) . ?
C37 C40 1.531(8) . ?
C38 C39 1.386(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.528(7) . ?
C40 C43 1.526(10) . ?
C40 C42 1.534(9) . ?
C40 C41 1.542(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 C52 1.385(9) . ?
C51 C56 1.399(9) . ?
C52 C53 1.411(9) . ?
C52 C94 1.509(10) . ?
C53 C54 1.382(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(10) . ?
C54 C57 1.552(10) . ?
C55 C56 1.394(8) . ?
C55 H55 0.9500 . ?
C56 C61 1.510(9) . ?
C57 C58B 1.42(2) . ?
C57 C58 1.497(18) . ?
C57 C60B 1.50(3) . ?
C57 C60 1.514(17) . ?
C57 C59B 1.54(3) . ?
C57 C59 1.540(19) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C61 C63 1.521(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.392(8) . ?
C62 C67 1.413(8) . ?
C63 C64 1.389(8) . ?
C64 C65 1.391(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(9) . ?
C65 C68 1.541(9) . ?
C66 C67 1.393(8) . ?
C66 H66 0.9500 . ?
C67 C72 1.503(8) . ?
C68 C70B 1.26(2) . ?
C68 C71A 1.441(13) . ?
C68 C69A 1.564(15) . ?
C68 C70A 1.615(14) . ?
C68 C69B 1.66(3) . ?
C68 C71B 1.72(2) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72 C74 1.519(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.393(8) . ?
C73 C78 1.403(8) . ?
C74 C75 1.390(8) . ?
C75 C76 1.408(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(10) . ?
C76 C79 1.520(10) . ?
C77 C78 1.390(9) . ?
C77 H77 0.9500 . ?
C78 C83 1.516(9) . ?
C79 C82 1.503(13) . ?
C79 C81 1.525(14) . ?
C79 C80 1.558(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.518(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C89 1.408(10) . ?
C84 C85 1.421(10) . ?
C85 C86 1.377(9) . ?
C86 C87 1.385(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.370(13) . ?
C87 C90 1.523(13) . ?
C88 C89 1.382(10) . ?
C88 H88 0.9500 . ?
C89 C94 1.521(11) . ?
C90 C93 1.442(18) . ?
C90 C91 1.47(2) . ?
C90 C92 1.54(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 C106 1.393(8) . ?
C101 C102 1.395(7) . ?
C102 C103 1.406(8) . ?
C102 C144 1.515(8) . ?
C103 C104 1.379(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(8) . ?
C104 C107 1.530(9) . ?
C105 C106 1.387(8) . ?
C105 H105 0.9500 . ?
C106 C111 1.538(8) . ?
C107 C10F 1.421(12) . ?
C107 C10A 1.424(10) . ?
C107 C10D 1.510(11) . ?
C107 C10B 1.515(9) . ?
C107 C10C 1.608(11) . ?
C107 C10E 1.620(13) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C10B H10J 0.9800 . ?
C10B H10K 0.9800 . ?
C10B H10L 0.9800 . ?
C10D H10M 0.9800 . ?
C10D H10N 0.9800 . ?
C10D H10O 0.9800 . ?
C10E H10P 0.9800 . ?
C10E H10Q 0.9800 . ?
C10E H10R 0.9800 . ?
C10F H10S 0.9800 . ?
C10F H10T 0.9800 . ?
C10F H10U 0.9800 . ?
C111 C113 1.508(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.394(8) . ?
C112 C117 1.424(8) . ?
C113 C114 1.387(8) . ?
C114 C115 1.412(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.375(10) . ?
C115 C118 1.575(10) . ?
C116 C117 1.386(8) . ?
C116 H116 0.9500 . ?
C117 C122 1.514(9) . ?
C118 C121 1.502(13) . ?
C118 C119 1.542(13) . ?
C118 C120 1.549(13) . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C124 1.519(8) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C128 1.394(8) . ?
C123 C124 1.401(8) . ?
C124 C125 1.395(8) . ?
C125 C126 1.389(10) . ?
C125 H125 0.9500 . ?
C126 C127 1.366(9) . ?
C126 C129 1.529(10) . ?
C127 C128 1.391(8) . ?
C127 H127 0.9500 . ?
C128 C133 1.520(8) . ?
C129 C132 1.329(13) . ?
C129 C130 1.440(15) . ?
C129 C131 1.68(2) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C135 1.518(8) . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C134 C139 1.392(8) . ?
C134 C135 1.409(8) . ?
C135 C136 1.387(8) . ?
C136 C137 1.399(9) . ?
C136 H136 0.9500 . ?
C137 C138 1.379(9) . ?
C137 C140 1.523(9) . ?
C138 C139 1.392(8) . ?
C138 H138 0.9500 . ?
C139 C144 1.524(8) . ?
C140 C142 1.525(12) . ?
C140 C143 1.529(12) . ?
C140 C141 1.532(13) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C151 C156 1.388(8) . ?
C151 C152 1.392(8) . ?
C152 C153 1.405(9) . ?
C152 C161 1.528(8) . ?
C153 C154 1.381(10) . ?
C153 H153 0.9500 . ?
C154 C155 1.387(9) . ?
C154 C157 1.560(11) . ?
C155 C156 1.401(9) . ?
C155 H155 0.9500 . ?
C156 C194 1.514(8) . ?
C157 C160 1.467(12) . ?
C157 C159 1.470(16) . ?
C157 C158 1.687(17) . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C163 1.524(8) . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C162 C163 1.384(8) . ?
C162 C167 1.404(8) . ?
C163 C164 1.402(8) . ?
C164 C165 1.371(9) . ?
C164 H164 0.9500 . ?
C165 C166 1.382(10) . ?
C165 C168 1.529(9) . ?
C166 C167 1.410(9) . ?
C166 H166 0.9500 . ?
C167 C172 1.524(9) . ?
C168 C170 1.525(11) . ?
C168 C169 1.540(12) . ?
C168 C171 1.551(10) . ?
C169 H16F 0.9800 . ?
C169 H16G 0.9800 . ?
C169 H16H 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 C174 1.509(9) . ?
C172 H17G 0.9900 . ?
C172 H17H 0.9900 . ?
C173 C178 1.389(9) . ?
C173 C174 1.423(9) . ?
C174 C175 1.370(9) . ?
C175 C176 1.369(11) . ?
C175 H175 0.9500 . ?
C176 C177 1.380(12) . ?
C176 C179 1.509(13) . ?
C177 C178 1.375(10) . ?
C177 H177 0.9500 . ?
C178 C183 1.519(10) . ?
C179 C180 1.326(18) . ?
C179 C181 1.59(3) . ?
C179 C182 1.653(18) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C183 C185 1.518(9) . ?
C183 H18J 0.9900 . ?
C183 H18K 0.9900 . ?
C184 C185 1.399(8) . ?
C184 C189 1.411(8) . ?
C185 C186 1.389(9) . ?
C186 C187 1.386(11) . ?
C186 H186 0.9500 . ?
C187 C188 1.391(10) . ?
C187 C190 1.528(12) . ?
C188 C189 1.416(9) . ?
C188 H188 0.9500 . ?
C189 C194 1.525(9) . ?
C190 C191 1.480(16) . ?
C190 C193 1.52(2) . ?
C190 C192 1.550(19) . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C193 H19J 0.9800 . ?
C193 H19K 0.9800 . ?
C193 H19L 0.9800 . ?
C194 H19M 0.9900 . ?
C194 H19N 0.9900 . ?
C201 N1 1.125(8) . ?
C201 C202 1.451(13) . ?
C202 H20M 0.9800 . ?
C202 H20N 0.9800 . ?
C202 H20O 0.9800 . ?
C203 N2 1.150(10) . ?
C203 C204 1.545(13) . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 N3 1.179(9) . ?
C205 C206 1.469(11) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C207 N4 1.096(8) . ?
C207 C208 1.496(13) . ?
C208 H20J 0.9800 . ?
C208 H20K 0.9800 . ?
C208 H20L 0.9800 . ?
C209 N5 1.163(8) . ?
C209 C210 1.430(10) . ?
C210 H21P 0.9800 . ?
C210 H21Q 0.9800 . ?
C210 H21R 0.9800 . ?
C211 N6 1.167(12) . ?
C211 C212 1.408(12) . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 N7 1.137(15) . ?
C213 C214 1.531(19) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C215 N8 1.176(12) . ?
C215 C216 1.415(12) . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C217 N9 1.235(17) . ?
C217 C218 1.413(17) . ?
C218 H21M 0.9800 . ?
C218 H21N 0.9800 . ?
C218 H21O 0.9800 . ?
C219 N10 1.16(2) . ?
C219 C220 1.49(2) . ?
C220 H22C 0.9800 . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
N11 C221 1.391(18) . ?
C221 C222 1.05(2) . ?
C222 H22F 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
N12 C223 1.52(3) . ?
C224 C223 1.25(3) . ?
C224 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
