#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:55 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707558.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_7707558
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_sum            'C282 H338 N10 O32 Sc9'
_chemical_formula_weight         4784.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 106.414(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.2622(14)
_cell_length_b                   21.2546(9)
_cell_length_c                   37.6585(17)
_cell_measurement_reflns_used    10366
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.859
_cell_measurement_theta_min      1.876
_cell_volume                     28610(2)
_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_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            115121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29373
_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    1.111
_exptl_crystal_description       plate
_exptl_crystal_F_000             10180
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.674
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         25275
_refine_ls_number_restraints     1225
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0825
_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)+(0.1064P)²+129.7907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19240
_reflns_number_total             25275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01330k2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7707550--7707558.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707558
_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   0.962
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77957(10) 0.53288(17) 0.59144(11) 0.0225(8) Uani 1 1 d . . . . .
C2 C 0.78600(11) 0.54031(18) 0.63008(11) 0.0253(9) Uani 1 1 d . . . . .
C3 C 0.80530(12) 0.49315(19) 0.65311(12) 0.0336(10) Uani 1 1 d . . . . .
H3 H 0.809031 0.497199 0.679021 0.040 Uiso 1 1 calc R U . . .
C4 C 0.81943(13) 0.4403(2) 0.64007(14) 0.0414(11) Uani 1 1 d . . . . .
C5 C 0.81356(12) 0.43613(19) 0.60234(13) 0.0350(10) Uani 1 1 d . . . . .
H5 H 0.823263 0.400599 0.592826 0.042 Uiso 1 1 calc R U . . .
C6 C 0.79430(11) 0.48095(17) 0.57757(12) 0.0265(9) Uani 1 1 d . . . . .
C7 C 0.83961(15) 0.3877(2) 0.66630(15) 0.0578(16) Uani 1 1 d D . . . .
C8D C 0.8555(2) 0.4119(4) 0.7062(2) 0.0448(7) Uiso 0.591(5) 1 d D U P A 1
H8D1 H 0.871792 0.448198 0.706316 0.067 Uiso 0.591(5) 1 calc R U P A 1
H8D2 H 0.834920 0.424521 0.716070 0.067 Uiso 0.591(5) 1 calc R U P A 1
H8D3 H 0.870048 0.378427 0.721716 0.067 Uiso 0.591(5) 1 calc R U P A 1
C9D C 0.8152(2) 0.3340(4) 0.6631(2) 0.0448(7) Uiso 0.591(5) 1 d D U P A 1
H9D1 H 0.828168 0.300686 0.679863 0.067 Uiso 0.591(5) 1 calc R U P A 1
H9D2 H 0.792603 0.346421 0.669778 0.067 Uiso 0.591(5) 1 calc R U P A 1
H9D3 H 0.808239 0.318479 0.637586 0.067 Uiso 0.591(5) 1 calc R U P A 1
C10D C 0.8759(2) 0.3667(4) 0.6546(2) 0.0448(7) Uiso 0.591(5) 1 d D U P A 1
H10A H 0.892790 0.402718 0.656644 0.067 Uiso 0.591(5) 1 calc R U P A 1
H10B H 0.888858 0.332924 0.671046 0.067 Uiso 0.591(5) 1 calc R U P A 1
H10C H 0.868409 0.351468 0.629001 0.067 Uiso 0.591(5) 1 calc R U P A 1
C8E C 0.8697(3) 0.4158(6) 0.6986(3) 0.0448(7) Uiso 0.409(5) 1 d D U P A 2
H8E1 H 0.859059 0.450655 0.709316 0.067 Uiso 0.409(5) 1 calc R U P A 2
H8E2 H 0.879042 0.383429 0.717451 0.067 Uiso 0.409(5) 1 calc R U P A 2
H8E3 H 0.890377 0.431442 0.689704 0.067 Uiso 0.409(5) 1 calc R U P A 2
C9E C 0.8075(3) 0.3601(6) 0.6838(3) 0.0448(7) Uiso 0.409(5) 1 d D U P A 2
H9E1 H 0.797792 0.394279 0.696012 0.067 Uiso 0.409(5) 1 calc R U P A 2
H9E2 H 0.787006 0.342276 0.664020 0.067 Uiso 0.409(5) 1 calc R U P A 2
H9E3 H 0.818282 0.327334 0.701981 0.067 Uiso 0.409(5) 1 calc R U P A 2
C10E C 0.8531(3) 0.3350(5) 0.6485(3) 0.0448(7) Uiso 0.409(5) 1 d D U P A 2
H10D H 0.832611 0.318938 0.628022 0.067 Uiso 0.409(5) 1 calc R U P A 2
H10E H 0.873551 0.349402 0.638855 0.067 Uiso 0.409(5) 1 calc R U P A 2
H10F H 0.862216 0.301388 0.666602 0.067 Uiso 0.409(5) 1 calc R U P A 2
C11 C 0.79234(11) 0.47315(18) 0.53684(11) 0.0285(9) Uani 1 1 d . . . . .
H11A H 0.785631 0.429114 0.529232 0.034 Uiso 1 1 calc R U . . .
H11B H 0.772487 0.500819 0.521699 0.034 Uiso 1 1 calc R U . . .
C12 C 0.83669(11) 0.55185(18) 0.52224(11) 0.0258(9) Uani 1 1 d . . . . .
C13 C 0.82925(11) 0.48932(18) 0.52964(11) 0.0281(9) Uani 1 1 d . . . . .
C14 C 0.85683(12) 0.44463(19) 0.53128(13) 0.0351(10) Uani 1 1 d . . . . .
H14 H 0.851884 0.401951 0.535732 0.042 Uiso 1 1 calc R U . . .
C15 C 0.89157(12) 0.4603(2) 0.52660(13) 0.0375(11) Uani 1 1 d . . . . .
C16 C 0.89860(11) 0.5231(2) 0.52139(12) 0.0328(10) Uani 1 1 d . . . . .
H16 H 0.922400 0.534793 0.518945 0.039 Uiso 1 1 calc R U . . .
C17 C 0.87193(11) 0.56973(19) 0.51964(11) 0.0273(9) Uani 1 1 d . . . . .
C18 C 0.92087(13) 0.4086(2) 0.52845(16) 0.0493(13) Uani 1 1 d . . . . .
C19 C 0.9339(2) 0.3836(3) 0.56753(18) 0.091(2) Uani 1 1 d . . . . .
H19A H 0.912328 0.367726 0.574879 0.137 Uiso 1 1 calc R U . . .
H19B H 0.951794 0.349348 0.568735 0.137 Uiso 1 1 calc R U . . .
H19C H 0.945943 0.417459 0.584340 0.137 Uiso 1 1 calc R U . . .
C20 C 0.90401(16) 0.3557(2) 0.50186(17) 0.0613(17) Uani 1 1 d . . . . .
H20A H 0.895639 0.372298 0.476571 0.092 Uiso 1 1 calc R U . . .
H20B H 0.922885 0.322994 0.503234 0.092 Uiso 1 1 calc R U . . .
H20C H 0.882619 0.337709 0.508596 0.092 Uiso 1 1 calc R U . . .
C21 C 0.95412(18) 0.4330(3) 0.5171(3) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.945696 0.449274 0.491786 0.159 Uiso 1 1 calc R U . . .
H21B H 0.966182 0.466900 0.533968 0.159 Uiso 1 1 calc R U . . .
H21C H 0.972033 0.398789 0.518362 0.159 Uiso 1 1 calc R U . . .
C22 C 0.88089(11) 0.63893(18) 0.51591(11) 0.0254(9) Uani 1 1 d . . . . .
H22A H 0.900664 0.641919 0.503105 0.030 Uiso 1 1 calc R U . . .
H22B H 0.858283 0.659946 0.500100 0.030 Uiso 1 1 calc R U . . .
C23 C 0.87038(10) 0.71213(16) 0.56698(10) 0.0189(8) Uani 1 1 d . . . . .
C24 C 0.89384(10) 0.67426(17) 0.55248(10) 0.0215(8) Uani 1 1 d . . . . .
C25 C 0.93092(11) 0.66727(18) 0.57277(11) 0.0243(8) Uani 1 1 d . . . . .
H25 H 0.946622 0.641350 0.563016 0.029 Uiso 1 1 calc R U . . .
C26 C 0.94636(11) 0.69661(18) 0.60700(11) 0.0256(9) Uani 1 1 d . . . . .
C27 C 0.92198(11) 0.73155(17) 0.62069(11) 0.0238(8) Uani 1 1 d . . . . .
H27 H 0.931463 0.751271 0.644107 0.029 Uiso 1 1 calc R U . . .
C28 C 0.88451(10) 0.73941(16) 0.60219(10) 0.0203(8) Uani 1 1 d . . . . .
C29 C 0.98755(11) 0.6873(2) 0.62849(12) 0.0327(10) Uani 1 1 d . . . . .
C30 C 0.99178(13) 0.6264(2) 0.65045(14) 0.0477(13) Uani 1 1 d . . . . .
H30A H 0.982607 0.591170 0.633524 0.072 Uiso 1 1 calc R U . . .
H30B H 1.018216 0.619682 0.663595 0.072 Uiso 1 1 calc R U . . .
H30C H 0.977226 0.629043 0.668391 0.072 Uiso 1 1 calc R U . . .
C31 C 1.00187(13) 0.7415(3) 0.65510(16) 0.0574(16) Uani 1 1 d . . . . .
H31A H 0.999264 0.780977 0.641204 0.086 Uiso 1 1 calc R U . . .
H31B H 0.987296 0.743819 0.673029 0.086 Uiso 1 1 calc R U . . .
H31C H 1.028287 0.734459 0.668233 0.086 Uiso 1 1 calc R U . . .
C32 C 1.01189(12) 0.6832(3) 0.60225(15) 0.0501(13) Uani 1 1 d . . . . .
H32A H 1.003153 0.648504 0.584794 0.075 Uiso 1 1 calc R U . . .
H32B H 1.010295 0.722768 0.588556 0.075 Uiso 1 1 calc R U . . .
H32C H 1.037920 0.675577 0.616504 0.075 Uiso 1 1 calc R U . . .
C33 C 0.85881(11) 0.77244(17) 0.62124(11) 0.0236(8) Uani 1 1 d . . . . .
H33A H 0.871805 0.809398 0.635073 0.028 Uiso 1 1 calc R U . . .
H33B H 0.836157 0.787542 0.602415 0.028 Uiso 1 1 calc R U . . .
C34 C 0.81533(10) 0.69085(17) 0.63703(10) 0.0210(8) Uani 1 1 d . . . . .
C35 C 0.84760(11) 0.72801(18) 0.64761(11) 0.0232(8) Uani 1 1 d . . . . .
C36 C 0.87179(12) 0.7185(2) 0.68285(12) 0.0359(11) Uani 1 1 d . . . . .
H36 H 0.893516 0.744051 0.690688 0.043 Uiso 1 1 calc R U . . .
C37 C 0.86553(13) 0.6734(2) 0.70699(12) 0.0420(12) Uani 1 1 d . . . . .
C38 C 0.83399(12) 0.6365(2) 0.69496(11) 0.0331(10) Uani 1 1 d . . . . .
H38 H 0.829379 0.604917 0.710955 0.040 Uiso 1 1 calc R U . . .
C39 C 0.80865(11) 0.64412(18) 0.66012(11) 0.0247(9) Uani 1 1 d . . . . .
C40 C 0.89388(16) 0.6655(4) 0.74529(14) 0.0719(19) Uani 1 1 d . . . . .
C41 C 0.8888(2) 0.7284(5) 0.76821(18) 0.116(3) Uani 1 1 d . . . . .
H41A H 0.894880 0.765749 0.755741 0.175 Uiso 1 1 calc R U . . .
H41B H 0.862880 0.731237 0.769244 0.175 Uiso 1 1 calc R U . . .
H41C H 0.905656 0.726142 0.793418 0.175 Uiso 1 1 calc R U . . .
C42 C 0.8839(2) 0.6172(5) 0.76755(19) 0.117(3) Uani 1 1 d . . . . .
H42A H 0.857311 0.620899 0.766088 0.175 Uiso 1 1 calc R U . . .
H42B H 0.888668 0.575759 0.758393 0.175 Uiso 1 1 calc R U . . .
H42C H 0.898946 0.622016 0.793347 0.175 Uiso 1 1 calc R U . . .
C44 C 0.93295(16) 0.6688(4) 0.74341(17) 0.098(3) Uani 1 1 d . . . . .
H44A H 0.935470 0.703759 0.727326 0.146 Uiso 1 1 calc R U . . .
H44B H 0.949771 0.675532 0.768309 0.146 Uiso 1 1 calc R U . . .
H44C H 0.939494 0.629275 0.733355 0.146 Uiso 1 1 calc R U . . .
C51 C 0.84669(11) 0.88393(17) 0.52874(10) 0.0221(8) Uani 1 1 d . . . . .
C52 C 0.88180(11) 0.86097(17) 0.52992(10) 0.0224(8) Uani 1 1 d . . . . .
C53 C 0.91310(12) 0.8831(2) 0.55663(11) 0.0305(9) Uani 1 1 d . . . . .
H53 H 0.936963 0.866208 0.557600 0.037 Uiso 1 1 calc R U . . .
C54 C 0.91053(14) 0.9291(2) 0.58193(13) 0.0433(12) Uani 1 1 d . . . . .
C55 C 0.87536(14) 0.9529(2) 0.57940(14) 0.0439(12) Uani 1 1 d . . . . .
H55 H 0.872938 0.984286 0.596537 0.053 Uiso 1 1 calc R U . . .
C56 C 0.84360(12) 0.93287(18) 0.55295(12) 0.0302(9) Uani 1 1 d . . . . .
C57 C 0.94486(15) 0.9510(3) 0.61325(15) 0.0588(15) Uani 1 1 d . . . . .
C58 C 0.9451(2) 0.9152(3) 0.64891(18) 0.085(2) Uani 1 1 d . . . . .
H58A H 0.946559 0.869886 0.644779 0.128 Uiso 1 1 calc R U . . .
H58B H 0.966707 0.928436 0.669072 0.128 Uiso 1 1 calc R U . . .
H58C H 0.922007 0.924550 0.655549 0.128 Uiso 1 1 calc R U . . .
C59 C 0.9425(2) 1.0193(3) 0.62132(19) 0.092(2) Uani 1 1 d . . . . .
H59A H 0.919014 1.027801 0.627224 0.139 Uiso 1 1 calc R U . . .
H59B H 0.963653 1.030991 0.642451 0.139 Uiso 1 1 calc R U . . .
H59C H 0.943412 1.043961 0.599600 0.139 Uiso 1 1 calc R U . . .
C60 C 0.9805(2) 0.9364(6) 0.6041(3) 0.183(5) Uani 1 1 d . . . . .
H60A H 0.981468 0.891384 0.598910 0.274 Uiso 1 1 calc R U . . .
H60B H 0.981594 0.960662 0.582301 0.274 Uiso 1 1 calc R U . . .
H60C H 1.001835 0.947692 0.625152 0.274 Uiso 1 1 calc R U . . .
C61 C 0.80684(13) 0.96621(19) 0.54998(14) 0.0363(11) Uani 1 1 d . . . . .
H61A H 0.805041 0.972242 0.575490 0.044 Uiso 1 1 calc R U . B 1
H61B H 0.786495 0.937008 0.537477 0.044 Uiso 1 1 calc R U . B 1
C62 C 0.80301(11) 1.03955(18) 0.49763(13) 0.0310(10) Uani 1 1 d . . . . .
C63A C 0.7981(2) 1.0318(3) 0.5296(2) 0.0207(17) Uiso 0.523(3) 1 d . . P C 1
C67A C 0.7918(2) 1.0972(3) 0.4750(2) 0.0216(17) Uiso 0.523(3) 1 d . . P C 1
C64A C 0.7883(2) 1.0832(3) 0.5475(2) 0.0268(17) Uiso 0.523(3) 1 d . . P C 1
H64A H 0.786628 1.078375 0.572106 0.032 Uiso 0.523(3) 1 calc R U P C 1
C65A C 0.7809(2) 1.1412(4) 0.5306(2) 0.0291(18) Uiso 0.523(3) 1 d . . P C 1
C66A C 0.7829(2) 1.1475(4) 0.4944(2) 0.0254(17) Uiso 0.523(3) 1 d . . P C 1
H66A H 0.777974 1.187441 0.482641 0.030 Uiso 0.523(3) 1 calc R U P C 1
C68A C 0.7666(2) 1.1957(4) 0.5503(3) 0.040(2) Uiso 0.523(3) 1 d . . P C 1
C69A C 0.7711(3) 1.2604(4) 0.5340(3) 0.043(2) Uiso 0.523(3) 1 d . . P C 1
H69A H 0.797467 1.267380 0.535510 0.065 Uiso 0.523(3) 1 calc R U P C 1
H69B H 0.756086 1.261860 0.508017 0.065 Uiso 0.523(3) 1 calc R U P C 1
H69C H 0.762532 1.293180 0.547976 0.065 Uiso 0.523(3) 1 calc R U P C 1
C70A C 0.7889(3) 1.1968(5) 0.5919(3) 0.056(3) Uiso 0.523(3) 1 d . . P C 1
H70A H 0.815558 1.202966 0.594226 0.085 Uiso 0.523(3) 1 calc R U P C 1
H70B H 0.779872 1.231457 0.604250 0.085 Uiso 0.523(3) 1 calc R U P C 1
H70C H 0.785431 1.156863 0.603442 0.085 Uiso 0.523(3) 1 calc R U P C 1
C71A C 0.7262(3) 1.1863(5) 0.5476(3) 0.054(3) Uiso 0.523(3) 1 d . . P C 1
H71A H 0.722817 1.145135 0.557961 0.081 Uiso 0.523(3) 1 calc R U P C 1
H71B H 0.717900 1.219451 0.561567 0.081 Uiso 0.523(3) 1 calc R U P C 1
H71C H 0.711454 1.188131 0.521607 0.081 Uiso 0.523(3) 1 calc R U P C 1
C63B C 0.8136(3) 1.0316(4) 0.5402(2) 0.0207(18) Uiso 0.477(3) 1 d . . P C 2
C64B C 0.8251(2) 1.0830(4) 0.5632(3) 0.028(2) Uiso 0.477(3) 1 d . . P C 2
H64B H 0.829832 1.077414 0.589198 0.034 Uiso 0.477(3) 1 calc R U P C 2
C65B C 0.8299(2) 1.1421(4) 0.5499(3) 0.032(2) Uiso 0.477(3) 1 d . . P C 2
C66B C 0.8201(2) 1.1497(4) 0.5115(2) 0.0268(19) Uiso 0.477(3) 1 d . . P C 2
H66B H 0.821602 1.190353 0.501595 0.032 Uiso 0.477(3) 1 calc R U P C 2
C67B C 0.8081(2) 1.0993(4) 0.4872(2) 0.0211(18) Uiso 0.477(3) 1 d . . P C 2
C68B C 0.8459(3) 1.1979(5) 0.5754(3) 0.047(3) Uiso 0.477(3) 1 d . . P C 2
C69B C 0.8472(3) 1.1848(6) 0.6158(3) 0.054(3) Uiso 0.477(3) 1 d . . P C 2
H69D H 0.861702 1.146429 0.624237 0.082 Uiso 0.477(3) 1 calc R U P C 2
H69E H 0.859154 1.220329 0.631294 0.082 Uiso 0.477(3) 1 calc R U P C 2
H69F H 0.821737 1.179347 0.617729 0.082 Uiso 0.477(3) 1 calc R U P C 2
C70B C 0.8863(4) 1.2088(7) 0.5736(4) 0.077(4) Uiso 0.477(3) 1 d . . P C 2
H70D H 0.901029 1.170481 0.581338 0.115 Uiso 0.477(3) 1 calc R U P C 2
H70E H 0.885935 1.219334 0.548129 0.115 Uiso 0.477(3) 1 calc R U P C 2
H70F H 0.897554 1.243550 0.590075 0.115 Uiso 0.477(3) 1 calc R U P C 2
C71B C 0.8236(4) 1.2566(7) 0.5635(4) 0.075(4) Uiso 0.477(3) 1 d . . P C 2
H71D H 0.822376 1.265942 0.537647 0.112 Uiso 0.477(3) 1 calc R U P C 2
H71E H 0.798275 1.250741 0.565679 0.112 Uiso 0.477(3) 1 calc R U P C 2
H71F H 0.835692 1.291723 0.579244 0.112 Uiso 0.477(3) 1 calc R U P C 2
C72 C 0.79342(13) 1.1040(2) 0.43965(15) 0.0416(12) Uani 1 1 d . . . . .
H72A H 0.789951 1.149384 0.433762 0.050 Uiso 1 1 calc R U . C 1
H72B H 0.771208 1.082262 0.423641 0.050 Uiso 1 1 calc R U . C 1
C73 C 0.82952(11) 1.02456(18) 0.41124(11) 0.0248(8) Uani 1 1 d . . . . .
C74 C 0.82679(11) 1.08272(18) 0.42680(11) 0.0265(9) Uani 1 1 d . . . . .
C75 C 0.85667(11) 1.12410(18) 0.43114(11) 0.0250(8) Uani 1 1 d . . . . .
H75 H 0.854872 1.164817 0.440903 0.030 Uiso 1 1 calc R U . . .
C76 C 0.88892(11) 1.10838(18) 0.42181(11) 0.0263(9) Uani 1 1 d . . . . .
C77 C 0.89106(11) 1.04780(18) 0.40859(10) 0.0242(8) Uani 1 1 d . . . . .
H77 H 0.913466 1.035063 0.403342 0.029 Uiso 1 1 calc R U . . .
C78 C 0.86181(11) 1.00536(18) 0.40279(10) 0.0221(8) Uani 1 1 d . . . . .
C79 C 0.92092(12) 1.1548(2) 0.42463(13) 0.0348(10) Uani 1 1 d . . . . .
C80 C 0.91424(13) 1.2177(2) 0.44113(16) 0.0459(13) Uani 1 1 d . . . . .
H80A H 0.890882 1.236231 0.425861 0.069 Uiso 1 1 calc R U . . .
H80B H 0.912453 1.211135 0.466332 0.069 Uiso 1 1 calc R U . . .
H80C H 0.935096 1.246227 0.441813 0.069 Uiso 1 1 calc R U . . .
C81 C 0.92390(15) 1.1661(2) 0.38510(16) 0.0515(13) Uani 1 1 d . . . . .
H81A H 0.900345 1.183856 0.369725 0.077 Uiso 1 1 calc R U . . .
H81B H 0.944376 1.195561 0.386000 0.077 Uiso 1 1 calc R U . . .
H81C H 0.928863 1.126097 0.374451 0.077 Uiso 1 1 calc R U . . .
C82 C 0.95729(13) 1.1273(2) 0.44886(17) 0.0515(14) Uani 1 1 d . . . . .
H82A H 0.962068 1.086744 0.438670 0.077 Uiso 1 1 calc R U . . .
H82B H 0.977935 1.156231 0.449508 0.077 Uiso 1 1 calc R U . . .
H82C H 0.955292 1.121139 0.474027 0.077 Uiso 1 1 calc R U . . .
C83 C 0.86668(11) 0.94063(18) 0.38784(11) 0.0256(9) Uani 1 1 d . . . . .
H83A H 0.841793 0.920484 0.378945 0.031 Uiso 1 1 calc R U . . .
H83B H 0.876648 0.945656 0.366266 0.031 Uiso 1 1 calc R U . . .
C84 C 0.88169(10) 0.87999(17) 0.44698(11) 0.0209(8) Uani 1 1 d . . . . .
C85 C 0.89225(11) 0.89735(17) 0.41532(11) 0.0240(8) Uani 1 1 d . . . . .
C86 C 0.92454(11) 0.87226(18) 0.41030(11) 0.0258(9) Uani 1 1 d . . . . .
H86 H 0.931883 0.884287 0.389074 0.031 Uiso 1 1 calc R U . . .
C87 C 0.94687(11) 0.82981(19) 0.43524(11) 0.0276(9) Uani 1 1 d . . . . .
C88 C 0.93488(11) 0.81193(18) 0.46548(11) 0.0244(8) Uani 1 1 d . . . . .
H88 H 0.949316 0.782317 0.482531 0.029 Uiso 1 1 calc R U . . .
C89 C 0.90248(10) 0.83593(17) 0.47159(10) 0.0212(8) Uani 1 1 d . . . . .
C90 C 0.98291(12) 0.8052(2) 0.42836(13) 0.0367(10) Uani 1 1 d . . . . .
C91 C 0.97426(15) 0.7734(3) 0.39072(16) 0.0568(14) Uani 1 1 d . . . . .
H91A H 0.957361 0.737799 0.390045 0.085 Uiso 1 1 calc R U . . .
H91B H 0.962285 0.803656 0.371361 0.085 Uiso 1 1 calc R U . . .
H91C H 0.997547 0.758214 0.386507 0.085 Uiso 1 1 calc R U . . .
C92 C 1.00918(14) 0.8604(3) 0.42897(18) 0.0571(15) Uani 1 1 d . . . . .
H92A H 1.014933 0.881299 0.453128 0.086 Uiso 1 1 calc R U . . .
H92B H 1.032376 0.845020 0.424651 0.086 Uiso 1 1 calc R U . . .
H92C H 0.997114 0.890462 0.409505 0.086 Uiso 1 1 calc R U . . .
C93 C 1.00326(15) 0.7585(3) 0.45810(16) 0.0561(14) Uani 1 1 d . . . . .
H93A H 1.008953 0.778677 0.482463 0.084 Uiso 1 1 calc R U . . .
H93B H 0.987294 0.721742 0.457681 0.084 Uiso 1 1 calc R U . . .
H93C H 1.026598 0.745202 0.453214 0.084 Uiso 1 1 calc R U . . .
C94 C 0.88790(11) 0.81137(17) 0.50283(10) 0.0215(8) Uani 1 1 d . . . . .
H94A H 0.905789 0.779701 0.516946 0.026 Uiso 1 1 calc R U . . .
H94B H 0.863840 0.789583 0.491798 0.026 Uiso 1 1 calc R U . . .
C101 C 0.79051(11) 0.72111(17) 0.36015(11) 0.0238(8) Uani 1 1 d . . . . .
C102 C 0.82940(12) 0.72888(19) 0.37124(11) 0.0289(9) Uani 1 1 d . . . . .
C103 C 0.84704(11) 0.7504(2) 0.34593(12) 0.0321(10) Uani 1 1 d . . . . .
H103 H 0.873343 0.756750 0.353960 0.038 Uiso 1 1 calc R U . . .
C104 C 0.82802(12) 0.7633(2) 0.30905(12) 0.0326(10) Uani 1 1 d . . . . .
C105 C 0.78966(11) 0.75220(19) 0.29850(11) 0.0269(9) Uani 1 1 d . . . . .
H105 H 0.775905 0.759054 0.273416 0.032 Uiso 1 1 calc R U . . .
C106 C 0.77071(11) 0.73150(17) 0.32315(11) 0.0230(8) Uani 1 1 d . . . . .
C107 C 0.84990(14) 0.7864(2) 0.28254(14) 0.0459(12) Uani 1 1 d . . . . .
C108 C 0.82411(17) 0.8049(3) 0.24499(15) 0.0708(18) Uani 1 1 d . . . . .
H10G H 0.808807 0.768623 0.233854 0.106 Uiso 1 1 calc R U . . .
H10H H 0.807776 0.839363 0.248087 0.106 Uiso 1 1 calc R U . . .
H10I H 0.839102 0.818639 0.228827 0.106 Uiso 1 1 calc R U . . .
C109 C 0.87300(17) 0.8440(3) 0.29871(16) 0.0611(16) Uani 1 1 d . . . . .
H10J H 0.889961 0.833438 0.323014 0.092 Uiso 1 1 calc R U . . .
H10K H 0.887622 0.857393 0.282133 0.092 Uiso 1 1 calc R U . . .
H10L H 0.856296 0.878117 0.301393 0.092 Uiso 1 1 calc R U . . .
C110 C 0.8760(2) 0.7336(3) 0.2777(2) 0.083(2) Uani 1 1 d . . . . .
H11C H 0.892568 0.721774 0.301947 0.124 Uiso 1 1 calc R U . . .
H11D H 0.861056 0.697085 0.266356 0.124 Uiso 1 1 calc R U . . .
H11E H 0.890957 0.748185 0.261731 0.124 Uiso 1 1 calc R U . . .
C111 C 0.72912(11) 0.71868(17) 0.30981(11) 0.0234(8) Uani 1 1 d . . . . .
H11F H 0.717834 0.729085 0.329934 0.028 Uiso 1 1 calc R U . . .
H11G H 0.717782 0.746809 0.288664 0.028 Uiso 1 1 calc R U . . .
C112 C 0.71650(11) 0.60468(18) 0.32256(10) 0.0233(8) Uani 1 1 d . . . . .
C113 C 0.71961(10) 0.65148(17) 0.29797(11) 0.0226(8) Uani 1 1 d . . . . .
C114 C 0.71364(12) 0.63456(19) 0.26101(11) 0.0289(9) Uani 1 1 d . . . . .
H114 H 0.712944 0.667174 0.243582 0.035 Uiso 1 1 calc R U . D 1
C116 C 0.70164(13) 0.52893(19) 0.27415(12) 0.0340(10) Uani 1 1 d . . . . .
H116 H 0.692660 0.488262 0.265566 0.041 Uiso 1 1 calc R U . E 1
C117 C 0.70732(11) 0.54275(18) 0.31112(11) 0.0259(9) Uani 1 1 d . . . . .
C9A C 0.7087(3) 0.5731(4) 0.2480(3) 0.024(2) Uiso 0.574(5) 1 d . . P F 1
C10A C 0.7037(3) 0.5589(4) 0.2072(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
C11A C 0.6982(3) 0.4915(5) 0.1990(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
H11H H 0.675925 0.477024 0.205488 0.067 Uiso 0.574(5) 1 calc R U P F 1
H11I H 0.694964 0.484392 0.172575 0.067 Uiso 0.574(5) 1 calc R U P F 1
H11J H 0.720151 0.468135 0.213532 0.067 Uiso 0.574(5) 1 calc R U P F 1
C12A C 0.6691(3) 0.5953(4) 0.1839(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
H12A H 0.672535 0.640359 0.189184 0.067 Uiso 0.574(5) 1 calc R U P F 1
H12B H 0.666027 0.587863 0.157534 0.067 Uiso 0.574(5) 1 calc R U P F 1
H12C H 0.646762 0.580578 0.190287 0.067 Uiso 0.574(5) 1 calc R U P F 1
C13A C 0.7385(2) 0.5805(4) 0.1969(3) 0.0448(7) Uiso 0.574(5) 1 d . U P F 1
H13A H 0.742501 0.625462 0.202226 0.067 Uiso 0.574(5) 1 calc R U P F 1
H13B H 0.760266 0.556760 0.211441 0.067 Uiso 0.574(5) 1 calc R U P F 1
H13C H 0.735079 0.573017 0.170484 0.067 Uiso 0.574(5) 1 calc R U P F 1
C9B C 0.6994(4) 0.5744(6) 0.2488(4) 0.025(3) Uiso 0.426(5) 1 d . . P F 2
C10B C 0.6878(4) 0.5562(6) 0.2070(4) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
C11B C 0.6447(3) 0.5405(6) 0.1967(3) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
H11K H 0.640537 0.506094 0.212409 0.067 Uiso 0.426(5) 1 calc R U P F 2
H11L H 0.630906 0.577857 0.200671 0.067 Uiso 0.426(5) 1 calc R U P F 2
H11M H 0.635927 0.527840 0.170671 0.067 Uiso 0.426(5) 1 calc R U P F 2
C12B C 0.6916(4) 0.6082(6) 0.1822(3) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
H12D H 0.683833 0.593617 0.156475 0.067 Uiso 0.426(5) 1 calc R U P F 2
H12E H 0.675639 0.643469 0.185066 0.067 Uiso 0.426(5) 1 calc R U P F 2
H12F H 0.717692 0.622086 0.188633 0.067 Uiso 0.426(5) 1 calc R U P F 2
C13B C 0.7088(3) 0.4955(7) 0.1999(4) 0.0448(7) Uiso 0.426(5) 1 d . U P F 2
H13D H 0.705788 0.461919 0.216648 0.067 Uiso 0.426(5) 1 calc R U P F 2
H13E H 0.698221 0.481729 0.174168 0.067 Uiso 0.426(5) 1 calc R U P F 2
H13F H 0.735436 0.504843 0.204272 0.067 Uiso 0.426(5) 1 calc R U P F 2
C122 C 0.70466(12) 0.49113(19) 0.33806(12) 0.0318(10) Uani 1 1 d . . . . .
H12G H 0.695649 0.509479 0.358135 0.038 Uiso 1 1 calc R U . . .
H12H H 0.686055 0.459579 0.324977 0.038 Uiso 1 1 calc R U . . .
C123 C 0.76730(12) 0.48138(18) 0.38658(11) 0.0280(9) Uani 1 1 d . . . . .
C124 C 0.74149(12) 0.45875(18) 0.35480(11) 0.0272(9) Uani 1 1 d . . . . .
C125 C 0.75130(12) 0.40661(19) 0.33771(12) 0.0312(9) Uani 1 1 d . . . . .
H125 H 0.733816 0.390480 0.316147 0.037 Uiso 1 1 calc R U . . .
C126 C 0.78568(13) 0.3768(2) 0.35079(13) 0.0365(10) Uani 1 1 d . . . . .
C127 C 0.81104(13) 0.4018(2) 0.38212(13) 0.0358(10) Uani 1 1 d . . . . .
H127 H 0.834969 0.382877 0.391294 0.043 Uiso 1 1 calc R U . . .
C128 C 0.80209(13) 0.45424(19) 0.40040(11) 0.0317(10) Uani 1 1 d . . . . .
C129 C 0.79476(16) 0.3181(2) 0.33138(17) 0.0555(14) Uani 1 1 d . . . . .
C130 C 0.78756(17) 0.3305(3) 0.29005(16) 0.0703(18) Uani 1 1 d . . . . .
H13G H 0.761458 0.343321 0.279405 0.105 Uiso 1 1 calc R U . . .
H13H H 0.804166 0.364152 0.286399 0.105 Uiso 1 1 calc R U . . .
H13I H 0.792441 0.292098 0.277808 0.105 Uiso 1 1 calc R U . . .
C131 C 0.7686(2) 0.2653(3) 0.3362(2) 0.089(2) Uani 1 1 d . . . . .
H13J H 0.742567 0.279076 0.326486 0.134 Uiso 1 1 calc R U . . .
H13K H 0.772774 0.227923 0.322670 0.134 Uiso 1 1 calc R U . . .
H13L H 0.773744 0.255151 0.362551 0.134 Uiso 1 1 calc R U . . .
C132 C 0.83547(18) 0.2986(3) 0.34613(19) 0.076(2) Uani 1 1 d . . . . .
H13M H 0.841272 0.290151 0.372740 0.114 Uiso 1 1 calc R U . . .
H13N H 0.839840 0.260508 0.333299 0.114 Uiso 1 1 calc R U . . .
H13O H 0.851565 0.332561 0.341891 0.114 Uiso 1 1 calc R U . . .
C133 C 0.83144(14) 0.4814(2) 0.43310(13) 0.0415(11) Uani 1 1 d . . . . .
H13P H 0.819086 0.499420 0.450850 0.050 Uiso 1 1 calc R U . . .
H13Q H 0.848313 0.447291 0.445864 0.050 Uiso 1 1 calc R U . . .
C134 C 0.84496(12) 0.5955(2) 0.42219(11) 0.0326(10) Uani 1 1 d . . . . .
C135 C 0.85398(13) 0.5314(2) 0.42141(13) 0.0372(10) Uani 1 1 d . . . . .
C136 C 0.88331(13) 0.5157(2) 0.40773(16) 0.0504(13) Uani 1 1 d . . . . .
H136 H 0.889377 0.472513 0.406651 0.061 Uiso 1 1 calc R U . . .
C137 C 0.90436(14) 0.5595(2) 0.39550(18) 0.0567(15) Uani 1 1 d . . . . .
C138 C 0.89459(13) 0.6227(2) 0.39671(16) 0.0497(13) Uani 1 1 d . . . . .
H138 H 0.908496 0.653784 0.388203 0.060 Uiso 1 1 calc R U . . .
C139 C 0.86519(12) 0.6412(2) 0.40998(13) 0.0364(10) Uani 1 1 d . . . . .
C140 C 0.93564(16) 0.5373(3) 0.3804(2) 0.083(2) Uani 1 1 d . . . . .
C141 C 0.9632(2) 0.4957(4) 0.4124(3) 0.117(3) Uani 1 1 d . . . . .
H14A H 0.949287 0.460131 0.418551 0.176 Uiso 1 1 calc R U . . .
H14B H 0.983892 0.479788 0.403650 0.176 Uiso 1 1 calc R U . . .
H14C H 0.973163 0.521689 0.434457 0.176 Uiso 1 1 calc R U . . .
C142 C 0.92085(19) 0.4944(4) 0.3478(2) 0.100(3) Uani 1 1 d . . . . .
H14D H 0.905876 0.460941 0.354507 0.149 Uiso 1 1 calc R U . . .
H14E H 0.905204 0.518506 0.326934 0.149 Uiso 1 1 calc R U . . .
H14F H 0.941835 0.475649 0.340642 0.149 Uiso 1 1 calc R U . . .
C143 C 0.9587(2) 0.5895(4) 0.3728(3) 0.112(3) Uani 1 1 d . . . . .
H14G H 0.967472 0.615735 0.394972 0.169 Uiso 1 1 calc R U . . .
H14H H 0.980286 0.572314 0.366038 0.169 Uiso 1 1 calc R U . . .
H14I H 0.943656 0.615170 0.352330 0.169 Uiso 1 1 calc R U . . .
C144 C 0.85409(12) 0.71038(19) 0.40950(12) 0.0341(10) Uani 1 1 d . . . . .
H14J H 0.840379 0.717673 0.428139 0.041 Uiso 1 1 calc R U . . .
H14K H 0.876859 0.736888 0.416080 0.041 Uiso 1 1 calc R U . . .
C200 C 0.87307(13) 0.5700(2) 0.61391(14) 0.0411(11) Uiso 1 1 d . . . . .
C201 C 0.9048(2) 0.5280(4) 0.6289(2) 0.094(2) Uiso 1 1 d . . . . .
H20D H 0.896488 0.484204 0.624722 0.141 Uiso 1 1 calc R U . . .
H20E H 0.915003 0.535549 0.655535 0.141 Uiso 1 1 calc R U . . .
H20F H 0.924195 0.536157 0.616516 0.141 Uiso 1 1 calc R U . . .
C611 C 0.6115(5) 0.5349(9) 0.2858(5) 0.201(6) Uiso 1 1 d . . . . .
C612 C 0.6189(4) 0.6092(6) 0.2837(4) 0.174(5) Uiso 1 1 d . . . . .
H61C H 0.638969 0.616152 0.272032 0.262 Uiso 1 1 calc R U . . .
H61D H 0.626258 0.626755 0.308784 0.262 Uiso 1 1 calc R U . . .
H61E H 0.595986 0.629848 0.269057 0.262 Uiso 1 1 calc R U . . .
C613 C 0.68634(17) 0.0268(3) 0.21362(18) 0.0623(15) Uiso 1 1 d . . . . .
C614 C 0.68958(15) 0.0625(3) 0.18244(15) 0.0520(13) Uiso 1 1 d . . . . .
H61F H 0.708830 0.043737 0.172634 0.078 Uiso 1 1 calc R U . . .
H61G H 0.696590 0.105944 0.190145 0.078 Uiso 1 1 calc R U . . .
H61H H 0.665545 0.062394 0.163203 0.078 Uiso 1 1 calc R U . . .
O1 O 0.76041(7) 0.57924(11) 0.56801(7) 0.0203(6) Uani 1 1 d . . . . .
O2 O 0.80960(7) 0.59518(12) 0.51863(7) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.83346(7) 0.72001(11) 0.54835(7) 0.0198(6) Uani 1 1 d . . . . .
O4 O 0.79112(7) 0.69866(11) 0.60242(7) 0.0194(5) Uani 1 1 d . . . . .
O5 O 0.81496(7) 0.86127(11) 0.50350(7) 0.0201(6) Uani 1 1 d . . . . .
O6 O 0.80338(11) 0.99009(13) 0.47797(8) 0.0486(10) Uani 1 1 d . . . . .
O7 O 0.79950(7) 0.98123(12) 0.40382(8) 0.0282(6) Uani 1 1 d . . . . .
O8 O 0.85196(7) 0.90716(11) 0.45303(7) 0.0212(6) Uani 1 1 d . . . . .
O9 O 0.77162(8) 0.70309(12) 0.38464(7) 0.0261(6) Uani 1 1 d . . . . .
O10 O 0.72177(8) 0.61789(13) 0.35969(7) 0.0274(6) Uani 1 1 d . . . . .
H10 H 0.737363 0.647219 0.366175 0.041 Uiso 1 1 calc R U . . .
O11 O 0.75815(9) 0.53205(13) 0.40536(8) 0.0372(7) Uani 1 1 d . . . . .
O12 O 0.81598(9) 0.61366(14) 0.43551(9) 0.0383(7) Uani 1 1 d . . . . .
O13 O 0.74273(7) 0.79570(11) 0.47161(7) 0.0179(5) Uani 1 1 d . . . . .
O14 O 0.79043(7) 0.82794(11) 0.42005(7) 0.0225(6) Uani 1 1 d . . . . .
O15 O 0.79995(7) 0.72438(11) 0.47114(7) 0.0209(6) Uani 1 1 d . . . . .
O16 O 0.77510(7) 0.82022(12) 0.55914(7) 0.0223(6) Uani 1 1 d . . . . .
Sc1 Sc 0.79797(2) 0.64596(3) 0.55728(2) 0.01746(16) Uani 1 1 d . . . . .
Sc2 Sc 0.79161(2) 0.77722(3) 0.51465(2) 0.01604(16) Uani 1 1 d . . . . .
Sc3 Sc 0.79935(2) 0.91070(3) 0.45157(2) 0.01991(17) Uani 1 1 d . . . . .
Sc4 Sc 0.75737(2) 0.75137(3) 0.42554(2) 0.01774(16) Uani 1 1 d . . . . .
N1 N 0.84860(8) 0.59967(14) 0.59863(9) 0.0201(7) Uiso 1 1 d . . . . .
N61 N 0.6849(2) -0.0038(3) 0.2388(2) 0.105(2) Uiso 1 1 d . . . . .
C45 C 0.77549(10) 0.59965(17) 0.64721(11) 0.0234(8) Uiso 1 1 d . . . . .
H45A H 0.766267 0.588166 0.668552 0.028 Uiso 1 1 calc R U . . .
H45B H 0.754978 0.621387 0.628763 0.028 Uiso 1 1 calc R U . . .
N500 N 0.6833(3) 1.2186(5) 0.5451(3) 0.058(3) Uiso 0.477(3) 1 d . . P C 2
C501 C 0.7329(3) 1.1326(5) 0.5477(3) 0.053(3) Uiso 0.477(3) 1 d . . P C 2
H50A H 0.747456 1.126581 0.573574 0.080 Uiso 0.477(3) 1 calc R U P C 2
H50B H 0.749615 1.145172 0.533048 0.080 Uiso 0.477(3) 1 calc R U P C 2
H50C H 0.720368 1.093077 0.537941 0.080 Uiso 0.477(3) 1 calc R U P C 2
C500 C 0.7055(3) 1.1805(5) 0.5457(3) 0.040(2) Uiso 0.477(3) 1 d . . P C 2
Sc6 Sc 0.88179(9) 0.99101(15) 0.49163(9) 0.0309(7) Uiso 0.25 1 d . . P . .
N510 N 0.8920(2) 1.0873(4) 0.5225(2) 0.045(2) Uiso 0.523(3) 1 d . . P C 1
C510 C 0.8856(2) 1.1372(4) 0.5300(3) 0.038(2) Uiso 0.523(3) 1 d . . P C 1
C511 C 0.8768(3) 1.2009(6) 0.5382(4) 0.068(3) Uiso 0.523(3) 1 d . . P C 1
H51A H 0.899910 1.223349 0.550527 0.102 Uiso 0.523(3) 1 calc R U P C 1
H51B H 0.860358 1.200036 0.554418 0.102 Uiso 0.523(3) 1 calc R U P C 1
H51C H 0.864056 1.222560 0.515054 0.102 Uiso 0.523(3) 1 calc R U P C 1
N520 N 0.94468(19) 0.9793(3) 0.49452(19) 0.0920(19) Uiso 1 1 d . . . . .
C520 C 0.9762(3) 0.9919(5) 0.5036(3) 0.118(3) Uiso 1 1 d . . . . .
N60 N 0.6050(4) 0.4747(8) 0.2836(5) 0.251(7) Uiso 1 1 d . . . . .
Sc5 Sc 0.77084(10) 0.59730(18) 0.46027(11) 0.0424(9) Uiso 0.25 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 120.8(4) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 120.1(3) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C45 119.1(4) . . ?
C1 C2 C45 122.7(3) . . ?
C2 C3 C4 123.1(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C7 121.4(4) . . ?
C3 C4 C7 121.8(4) . . ?
C4 C5 C6 123.5(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C11 118.1(4) . . ?
C1 C6 C11 123.4(3) . . ?
C10E C7 C8E 113.2(7) . . ?
C9D C7 C4 109.8(5) . . ?
C10E C7 C4 115.4(6) . . ?
C8E C7 C4 110.0(6) . . ?
C9D C7 C8D 113.9(6) . . ?
C4 C7 C8D 111.5(5) . . ?
C9D C7 C10D 108.6(5) . . ?
C4 C7 C10D 108.9(5) . . ?
C8D C7 C10D 103.8(5) . . ?
C10E C7 C9E 107.3(7) . . ?
C8E C7 C9E 106.1(7) . . ?
C4 C7 C9E 103.8(6) . . ?
C7 C8D H8D1 109.5 . . ?
C7 C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7 C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7 C9D H9D1 109.5 . . ?
C7 C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7 C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C7 C10D H10A 109.5 . . ?
C7 C10D H10B 109.5 . . ?
H10A C10D H10B 109.5 . . ?
C7 C10D H10C 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
C7 C8E H8E1 109.5 . . ?
C7 C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7 C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C7 C9E H9E1 109.5 . . ?
C7 C9E H9E2 109.5 . . ?
H9E1 C9E H9E2 109.5 . . ?
C7 C9E H9E3 109.5 . . ?
H9E1 C9E H9E3 109.5 . . ?
H9E2 C9E H9E3 109.5 . . ?
C7 C10E H10D 109.5 . . ?
C7 C10E H10E 109.5 . . ?
H10D C10E H10E 109.5 . . ?
C7 C10E H10F 109.5 . . ?
H10D C10E H10F 109.5 . . ?
H10E C10E H10F 109.5 . . ?
C13 C11 C6 111.6(3) . . ?
C13 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 C17 120.0(4) . . ?
O2 C12 C13 119.0(4) . . ?
C17 C12 C13 121.0(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C11 122.4(4) . . ?
C12 C13 C11 119.4(3) . . ?
C13 C14 C15 122.2(4) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C18 122.4(4) . . ?
C14 C15 C18 119.8(4) . . ?
C15 C16 C17 122.1(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 118.4(4) . . ?
C16 C17 C22 121.3(4) . . ?
C12 C17 C22 120.3(3) . . ?
C19 C18 C21 109.4(6) . . ?
C19 C18 C20 110.0(5) . . ?
C21 C18 C20 106.7(5) . . ?
C19 C18 C15 108.9(5) . . ?
C21 C18 C15 111.7(4) . . ?
C20 C18 C15 110.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 114.5(3) . . ?
C24 C22 H22A 108.6 . . ?
C17 C22 H22A 108.6 . . ?
C24 C22 H22B 108.6 . . ?
C17 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 C28 119.2(3) . . ?
O3 C23 C24 121.1(3) . . ?
C28 C23 C24 119.6(3) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C22 117.3(3) . . ?
C23 C24 C22 124.1(3) . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C27 C26 C25 116.1(3) . . ?
C27 C26 C29 122.6(4) . . ?
C25 C26 C29 121.2(4) . . ?
C26 C27 C28 123.7(4) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C27 C28 C23 118.7(4) . . ?
C27 C28 C33 119.9(3) . . ?
C23 C28 C33 121.2(3) . . ?
C31 C29 C30 108.8(4) . . ?
C31 C29 C32 108.0(4) . . ?
C30 C29 C32 108.3(4) . . ?
C31 C29 C26 111.3(4) . . ?
C30 C29 C26 109.3(4) . . ?
C32 C29 C26 110.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 110.4(3) . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
C28 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O4 C34 C39 119.8(3) . . ?
O4 C34 C35 119.0(3) . . ?
C39 C34 C35 121.2(3) . . ?
C36 C35 C34 117.5(4) . . ?
C36 C35 C33 119.5(4) . . ?
C34 C35 C33 122.7(3) . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C40 122.9(4) . . ?
C36 C37 C40 119.5(4) . . ?
C37 C38 C39 122.2(4) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 118.6(4) . . ?
C34 C39 C45 121.2(3) . . ?
C38 C39 C45 120.1(4) . . ?
C42 C40 C44 118.8(6) . . ?
C42 C40 C37 113.7(5) . . ?
C44 C40 C37 112.0(5) . . ?
C42 C40 C41 100.9(6) . . ?
C44 C40 C41 104.4(6) . . ?
C37 C40 C41 104.8(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C51 C52 121.1(3) . . ?
O5 C51 C56 119.6(3) . . ?
C52 C51 C56 119.2(4) . . ?
C51 C52 C53 119.7(4) . . ?
C51 C52 C94 122.6(3) . . ?
C53 C52 C94 117.7(4) . . ?
C54 C53 C52 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C55 C54 C53 117.3(4) . . ?
C55 C54 C57 120.4(4) . . ?
C53 C54 C57 122.2(5) . . ?
C56 C55 C54 122.6(4) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C51 119.0(4) . . ?
C55 C56 C61 118.7(4) . . ?
C51 C56 C61 122.3(4) . . ?
C59 C57 C60 110.8(7) . . ?
C59 C57 C58 106.8(5) . . ?
C60 C57 C58 108.2(7) . . ?
C59 C57 C54 111.4(5) . . ?
C60 C57 C54 111.1(5) . . ?
C58 C57 C54 108.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63B C61 C56 104.1(5) . . ?
C56 C61 C63A 120.4(4) . . ?
C56 C61 H61A 107.2 . . ?
C63A C61 H61A 107.2 . . ?
C56 C61 H61B 107.2 . . ?
C63A C61 H61B 107.2 . . ?
H61A C61 H61B 106.9 . . ?
C63A C62 O6 117.6(5) . . ?
O6 C62 C67B 124.9(5) . . ?
C63A C62 C67A 123.7(5) . . ?
O6 C62 C67A 113.0(5) . . ?
O6 C62 C63B 117.7(4) . . ?
C67B C62 C63B 112.7(6) . . ?
C62 C63A C64A 119.1(7) . . ?
C62 C63A C61 120.4(6) . . ?
C64A C63A C61 120.3(7) . . ?
C72 C67A C66A 121.2(7) . . ?
C72 C67A C62 124.6(6) . . ?
C66A C67A C62 113.9(7) . . ?
C65A C64A C63A 121.6(8) . . ?
C65A C64A H64A 119.2 . . ?
C63A C64A H64A 119.2 . . ?
C64A C65A C66A 118.7(7) . . ?
C64A C65A C68A 119.8(8) . . ?
C66A C65A C68A 121.2(7) . . ?
C67A C66A C65A 121.8(7) . . ?
C67A C66A H66A 119.1 . . ?
C65A C66A H66A 119.1 . . ?
C71A C68A C69A 108.3(8) . . ?
C71A C68A C65A 110.2(8) . . ?
C69A C68A C65A 112.7(8) . . ?
C71A C68A C70A 108.3(8) . . ?
C69A C68A C70A 107.6(8) . . ?
C65A C68A C70A 109.7(7) . . ?
C68A C69A H69A 109.5 . . ?
C68A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C68A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C68A C70A H70A 109.5 . . ?
C68A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C68A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68A C71A H71A 109.5 . . ?
C68A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C68A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C64B C63B C61 129.0(8) . . ?
C64B C63B C62 120.3(7) . . ?
C61 C63B C62 110.5(6) . . ?
C65B C64B C63B 122.5(9) . . ?
C65B C64B H64B 118.7 . . ?
C63B C64B H64B 118.7 . . ?
C64B C65B C66B 117.2(8) . . ?
C64B C65B C68B 122.8(9) . . ?
C66B C65B C68B 120.0(8) . . ?
C67B C66B C65B 122.1(8) . . ?
C67B C66B H66B 118.9 . . ?
C65B C66B H66B 118.9 . . ?
C62 C67B C66B 124.9(8) . . ?
C62 C67B C72 109.0(6) . . ?
C66B C67B C72 125.9(7) . . ?
C71B C68B C69B 108.0(10) . . ?
C71B C68B C65B 111.9(10) . . ?
C69B C68B C65B 112.2(9) . . ?
C71B C68B C70B 109.0(10) . . ?
C69B C68B C70B 108.1(10) . . ?
C65B C68B C70B 107.4(10) . . ?
C68B C69B H69D 109.5 . . ?
C68B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C68B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C68B C70B H70D 109.5 . . ?
C68B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C68B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68B C71B H71D 109.5 . . ?
C68B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C68B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C67A C72 C74 123.1(5) . . ?
C74 C72 C67B 105.3(4) . . ?
C67A C72 H72A 106.5 . . ?
C74 C72 H72A 106.5 . . ?
C67A C72 H72B 106.5 . . ?
C74 C72 H72B 106.5 . . ?
H72A C72 H72B 106.5 . . ?
C74 C73 C78 122.1(4) . . ?
C74 C73 O7 121.1(4) . . ?
C78 C73 O7 116.8(3) . . ?
C73 C74 C75 117.5(4) . . ?
C73 C74 C72 124.3(4) . . ?
C75 C74 C72 118.2(4) . . ?
C76 C75 C74 122.7(4) . . ?
C76 C75 H75 118.6 . . ?
C74 C75 H75 118.6 . . ?
C75 C76 C77 117.1(4) . . ?
C75 C76 C79 122.8(4) . . ?
C77 C76 C79 120.0(4) . . ?
C78 C77 C76 122.5(4) . . ?
C78 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
C77 C78 C73 117.8(4) . . ?
C77 C78 C83 118.6(4) . . ?
C73 C78 C83 123.6(4) . . ?
C82 C79 C80 108.3(4) . . ?
C82 C79 C76 109.8(4) . . ?
C80 C79 C76 112.4(4) . . ?
C82 C79 C81 110.1(4) . . ?
C80 C79 C81 108.8(4) . . ?
C76 C79 C81 107.5(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C78 114.7(3) . . ?
C85 C83 H83A 108.6 . . ?
C78 C83 H83A 108.6 . . ?
C85 C83 H83B 108.6 . . ?
C78 C83 H83B 108.6 . . ?
H83A C83 H83B 107.6 . . ?
O8 C84 C89 121.0(4) . . ?
O8 C84 C85 118.7(3) . . ?
C89 C84 C85 120.4(4) . . ?
C86 C85 C84 118.7(4) . . ?
C86 C85 C83 123.4(4) . . ?
C84 C85 C83 117.9(4) . . ?
C85 C86 C87 122.4(4) . . ?
C85 C86 H86 118.8 . . ?
C87 C86 H86 118.8 . . ?
C88 C87 C86 117.4(4) . . ?
C88 C87 C90 123.2(4) . . ?
C86 C87 C90 119.4(4) . . ?
C87 C88 C89 122.1(4) . . ?
C87 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C84 118.9(4) . . ?
C88 C89 C94 121.3(3) . . ?
C84 C89 C94 119.6(3) . . ?
C91 C90 C92 108.8(4) . . ?
C91 C90 C93 108.9(4) . . ?
C92 C90 C93 107.8(4) . . ?
C91 C90 C87 110.2(4) . . ?
C92 C90 C87 109.0(4) . . ?
C93 C90 C87 112.0(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 C52 115.6(3) . . ?
C89 C94 H94A 108.4 . . ?
C52 C94 H94A 108.4 . . ?
C89 C94 H94B 108.4 . . ?
C52 C94 H94B 108.4 . . ?
H94A C94 H94B 107.4 . . ?
O9 C101 C106 119.4(3) . . ?
O9 C101 C102 121.3(4) . . ?
C106 C101 C102 119.3(4) . . ?
C103 C102 C101 119.2(4) . . ?
C103 C102 C144 117.4(4) . . ?
C101 C102 C144 123.2(4) . . ?
C102 C103 C104 123.0(4) . . ?
C102 C103 H103 118.5 . . ?
C104 C103 H103 118.5 . . ?
C105 C104 C103 116.3(4) . . ?
C105 C104 C107 124.0(4) . . ?
C103 C104 C107 119.7(4) . . ?
C106 C105 C104 122.6(4) . . ?
C106 C105 H105 118.7 . . ?
C104 C105 H105 118.7 . . ?
C105 C106 C101 119.5(4) . . ?
C105 C106 C111 120.2(3) . . ?
C101 C106 C111 120.3(4) . . ?
C108 C107 C109 107.6(5) . . ?
C108 C107 C110 109.6(5) . . ?
C109 C107 C110 109.4(5) . . ?
C108 C107 C104 112.0(4) . . ?
C109 C107 C104 109.9(4) . . ?
C110 C107 C104 108.3(5) . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C107 C110 H11C 109.5 . . ?
C107 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C113 C111 C106 113.7(3) . . ?
C113 C111 H11F 108.8 . . ?
C106 C111 H11F 108.8 . . ?
C113 C111 H11G 108.8 . . ?
C106 C111 H11G 108.8 . . ?
H11F C111 H11G 107.7 . . ?
O10 C112 C113 121.0(3) . . ?
O10 C112 C117 117.1(3) . . ?
C113 C112 C117 122.0(4) . . ?
C112 C113 C114 117.5(3) . . ?
C112 C113 C111 122.6(3) . . ?
C114 C113 C111 119.8(4) . . ?
C9A C114 C113 124.3(5) . . ?
C113 C114 C9B 119.9(6) . . ?
C9A C114 H114 117.9 . . ?
C113 C114 H114 117.9 . . ?
C9B C116 C117 121.6(6) . . ?
C117 C116 C9A 123.2(5) . . ?
C117 C116 H116 118.4 . . ?
C9A C116 H116 118.4 . . ?
C116 C117 C112 117.8(4) . . ?
C116 C117 C122 120.0(4) . . ?
C112 C117 C122 122.1(4) . . ?
C114 C9A C116 113.9(7) . . ?
C114 C9A C10A 120.5(7) . . ?
C116 C9A C10A 124.6(7) . . ?
C11A C10A C13A 108.6(8) . . ?
C11A C10A C9A 111.9(8) . . ?
C13A C10A C9A 109.1(8) . . ?
C11A C10A C12A 108.9(8) . . ?
C13A C10A C12A 109.9(8) . . ?
C9A C10A C12A 108.4(8) . . ?
C10A C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C10A C11A H11J 109.5 . . ?
H11H C11A H11J 109.5 . . ?
H11I C11A H11J 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C116 C9B C114 118.6(9) . . ?
C116 C9B C10B 118.7(10) . . ?
C114 C9B C10B 121.7(10) . . ?
C12B C10B C9B 113.7(11) . . ?
C12B C10B C13B 111.4(11) . . ?
C9B C10B C13B 111.6(11) . . ?
C12B C10B C11B 105.9(10) . . ?
C9B C10B C11B 105.9(10) . . ?
C13B C10B C11B 107.8(10) . . ?
C10B C11B H11K 109.5 . . ?
C10B C11B H11L 109.5 . . ?
H11K C11B H11L 109.5 . . ?
C10B C11B H11M 109.5 . . ?
H11K C11B H11M 109.5 . . ?
H11L C11B H11M 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C124 C122 C117 112.8(3) . . ?
C124 C122 H12G 109.0 . . ?
C117 C122 H12G 109.0 . . ?
C124 C122 H12H 109.0 . . ?
C117 C122 H12H 109.0 . . ?
H12G C122 H12H 107.8 . . ?
C128 C123 O11 118.3(4) . . ?
C128 C123 C124 121.8(4) . . ?
O11 C123 C124 119.9(4) . . ?
C125 C124 C123 117.9(4) . . ?
C125 C124 C122 120.1(4) . . ?
C123 C124 C122 121.9(4) . . ?
C124 C125 C126 122.7(4) . . ?
C124 C125 H125 118.7 . . ?
C126 C125 H125 118.7 . . ?
C125 C126 C127 117.6(4) . . ?
C125 C126 C129 120.5(4) . . ?
C127 C126 C129 121.8(4) . . ?
C126 C127 C128 121.5(4) . . ?
C126 C127 H127 119.3 . . ?
C128 C127 H127 119.3 . . ?
C123 C128 C127 118.5(4) . . ?
C123 C128 C133 122.3(4) . . ?
C127 C128 C133 119.1(4) . . ?
C132 C129 C130 106.9(5) . . ?
C132 C129 C131 111.1(5) . . ?
C130 C129 C131 108.3(5) . . ?
C132 C129 C126 112.4(4) . . ?
C130 C129 C126 110.3(5) . . ?
C131 C129 C126 107.9(5) . . ?
C129 C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?
C129 C130 H13I 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C129 C131 H13J 109.5 . . ?
C129 C131 H13K 109.5 . . ?
H13J C131 H13K 109.5 . . ?
C129 C131 H13L 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
C129 C132 H13M 109.5 . . ?
C129 C132 H13N 109.5 . . ?
H13M C132 H13N 109.5 . . ?
C129 C132 H13O 109.5 . . ?
H13M C132 H13O 109.5 . . ?
H13N C132 H13O 109.5 . . ?
C135 C133 C128 111.6(4) . . ?
C135 C133 H13P 109.3 . . ?
C128 C133 H13P 109.3 . . ?
C135 C133 H13Q 109.3 . . ?
C128 C133 H13Q 109.3 . . ?
H13P C133 H13Q 108.0 . . ?
O12 C134 C139 118.9(4) . . ?
O12 C134 C135 119.9(4) . . ?
C139 C134 C135 121.1(4) . . ?
C136 C135 C134 117.5(5) . . ?
C136 C135 C133 120.7(4) . . ?
C134 C135 C133 121.7(4) . . ?
C135 C136 C137 123.4(5) . . ?
C135 C136 H136 118.3 . . ?
C137 C136 H136 118.3 . . ?
C136 C137 C138 117.4(5) . . ?
C136 C137 C140 119.3(5) . . ?
C138 C137 C140 123.3(6) . . ?
C139 C138 C137 121.8(5) . . ?
C139 C138 H138 119.1 . . ?
C137 C138 H138 119.1 . . ?
C138 C139 C134 118.8(4) . . ?
C138 C139 C144 120.6(5) . . ?
C134 C139 C144 120.5(4) . . ?
C143 C140 C142 113.4(7) . . ?
C143 C140 C137 113.0(5) . . ?
C142 C140 C137 110.7(5) . . ?
C143 C140 C141 105.9(6) . . ?
C142 C140 C141 106.6(6) . . ?
C137 C140 C141 106.6(7) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C102 C144 C139 110.4(3) . . ?
C102 C144 H14J 109.6 . . ?
C139 C144 H14J 109.6 . . ?
C102 C144 H14K 109.6 . . ?
C139 C144 H14K 109.6 . . ?
H14J C144 H14K 108.1 . . ?
N1 C200 C201 172.3(6) . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C200 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
N60 C611 C612 173.9(18) . . ?
C611 C612 H61C 109.5 . . ?
C611 C612 H61D 109.5 . . ?
H61C C612 H61D 109.5 . . ?
C611 C612 H61E 109.5 . . ?
H61C C612 H61E 109.5 . . ?
H61D C612 H61E 109.5 . . ?
N61 C613 C614 177.1(7) . . ?
C613 C614 H61F 109.5 . . ?
C613 C614 H61G 109.5 . . ?
H61F C614 H61G 109.5 . . ?
C613 C614 H61H 109.5 . . ?
H61F C614 H61H 109.5 . . ?
H61G C614 H61H 109.5 . . ?
C1 O1 Sc1 110.6(2) . . ?
C1 O1 Sc3 126.1(2) . 7_666 ?
Sc1 O1 Sc3 123.12(11) . 7_666 ?
C12 O2 Sc1 128.3(2) . . ?
C12 O2 Sc5 111.5(2) . . ?
Sc1 O2 Sc5 119.77(15) . . ?
C23 O3 Sc2 148.2(2) . . ?
C23 O3 Sc1 113.9(2) . . ?
Sc2 O3 Sc1 97.73(10) . . ?
C34 O4 Sc4 141.2(2) . 7_666 ?
C34 O4 Sc1 120.3(2) . . ?
Sc4 O4 Sc1 98.46(10) 7_666 . ?
C51 O5 Sc2 119.2(2) . . ?
C51 O5 Sc3 114.6(2) . . ?
Sc2 O5 Sc3 125.57(12) . . ?
C62 O6 Sc3 172.4(3) . . ?
C73 O7 Sc3 116.0(2) . . ?
C84 O8 Sc3 153.7(2) . . ?
C84 O8 Sc6 99.4(2) . . ?
Sc3 O8 Sc6 106.40(14) . . ?
C101 O9 Sc4 131.5(2) . . ?
C112 O10 H10 109.5 . . ?
C123 O11 Sc5 149.9(3) . . ?
C134 O12 Sc5 154.2(3) . . ?
Sc1 O13 Sc2 152.01(13) 7_666 . ?
Sc1 O13 Sc2 99.42(10) 7_666 7_666 ?
Sc2 O13 Sc2 97.10(10) . 7_666 ?
Sc1 O13 Sc4 98.93(10) 7_666 . ?
Sc2 O13 Sc4 100.14(10) . . ?
Sc2 O13 Sc4 100.31(10) 7_666 . ?
Sc4 O14 Sc3 127.05(14) . . ?
Sc4 O15 Sc2 104.74(11) . . ?
Sc4 O16 Sc2 102.59(11) 7_666 . ?
Sc4 O16 Sc5 101.12(14) 7_666 7_666 ?
Sc2 O16 Sc5 114.08(14) . 7_666 ?
O2 Sc1 O13 103.19(10) . 7_666 ?
O2 Sc1 O1 94.02(11) . . ?
O13 Sc1 O1 94.47(10) 7_666 . ?
O2 Sc1 O4 174.03(10) . . ?
O13 Sc1 O4 82.24(10) 7_666 . ?
O1 Sc1 O4 87.98(10) . . ?
O2 Sc1 O3 90.69(11) . . ?
O13 Sc1 O3 82.38(10) 7_666 . ?
O1 Sc1 O3 174.84(10) . . ?
O4 Sc1 O3 87.54(10) . . ?
O2 Sc1 N1 87.47(11) . . ?
O13 Sc1 N1 166.77(11) 7_666 . ?
O1 Sc1 N1 92.54(10) . . ?
O4 Sc1 N1 86.82(10) . . ?
O3 Sc1 N1 89.77(10) . . ?
O2 Sc1 Sc4 145.05(8) . 7_666 ?
O13 Sc1 Sc4 42.31(7) 7_666 7_666 ?
O1 Sc1 Sc4 85.37(7) . 7_666 ?
O4 Sc1 Sc4 40.69(7) . 7_666 ?
O3 Sc1 Sc4 89.56(7) . 7_666 ?
N1 Sc1 Sc4 127.48(8) . 7_666 ?
O2 Sc1 Sc2 96.23(8) . . ?
O13 Sc1 Sc2 41.93(7) 7_666 . ?
O1 Sc1 Sc2 136.41(7) . . ?
O4 Sc1 Sc2 86.14(7) . . ?
O3 Sc1 Sc2 40.61(6) . . ?
N1 Sc1 Sc2 130.09(8) . . ?
Sc4 Sc1 Sc2 62.89(2) 7_666 . ?
O2 Sc1 Sc5 32.53(9) . . ?
O13 Sc1 Sc5 71.46(9) 7_666 . ?
O1 Sc1 Sc5 89.43(9) . . ?
O4 Sc1 Sc5 153.28(9) . . ?
O3 Sc1 Sc5 93.42(9) . . ?
N1 Sc1 Sc5 119.86(10) . . ?
Sc4 Sc1 Sc5 112.59(6) 7_666 . ?
Sc2 Sc1 Sc5 77.55(6) . . ?
O15 Sc2 O5 98.07(10) . . ?
O15 Sc2 O3 84.98(10) . . ?
O5 Sc2 O3 109.74(10) . . ?
O15 Sc2 O13 77.52(10) . . ?
O5 Sc2 O13 90.27(10) . . ?
O3 Sc2 O13 155.16(10) . . ?
O15 Sc2 O16 169.85(10) . . ?
O5 Sc2 O16 91.16(10) . . ?
O3 Sc2 O16 95.88(10) . . ?
O13 Sc2 O16 98.35(10) . . ?
O15 Sc2 O13 91.82(10) . 7_666 ?
O5 Sc2 O13 166.50(10) . 7_666 ?
O3 Sc2 O13 80.15(9) . 7_666 ?
O13 Sc2 O13 82.90(10) . 7_666 ?
O16 Sc2 O13 78.40(10) . 7_666 ?
O15 Sc2 Sc1 85.30(7) . . ?
O5 Sc2 Sc1 151.07(7) . . ?
O3 Sc2 Sc1 41.66(7) . . ?
O13 Sc2 Sc1 118.38(7) . . ?
O16 Sc2 Sc1 88.65(7) . . ?
O13 Sc2 Sc1 38.65(6) 7_666 . ?
O15 Sc2 Sc2 83.07(7) . 7_666 ?
O5 Sc2 Sc2 131.35(8) . 7_666 ?
O3 Sc2 Sc2 118.77(8) . 7_666 ?
O13 Sc2 Sc2 42.15(7) . 7_666 ?
O16 Sc2 Sc2 87.69(7) . 7_666 ?
O13 Sc2 Sc2 40.75(6) 7_666 7_666 ?
Sc1 Sc2 Sc2 77.56(3) . 7_666 ?
O15 Sc2 Sc4 37.44(7) . . ?
O5 Sc2 Sc4 90.08(7) . . ?
O3 Sc2 Sc4 121.95(8) . . ?
O13 Sc2 Sc4 40.72(7) . . ?
O16 Sc2 Sc4 139.06(7) . . ?
O13 Sc2 Sc4 92.26(7) 7_666 . ?
Sc1 Sc2 Sc4 108.66(3) . . ?
Sc2 Sc2 Sc4 61.84(2) 7_666 . ?
O15 Sc2 Sc4 131.78(8) . 7_666 ?
O5 Sc2 Sc4 129.28(8) . 7_666 ?
O3 Sc2 Sc4 86.61(7) . 7_666 ?
O13 Sc2 Sc4 91.98(7) . 7_666 ?
O16 Sc2 Sc4 38.46(7) . 7_666 ?
O13 Sc2 Sc4 39.97(7) 7_666 7_666 ?
Sc1 Sc2 Sc4 58.52(2) . 7_666 ?
Sc2 Sc2 Sc4 60.30(3) 7_666 7_666 ?
Sc4 Sc2 Sc4 122.14(2) . 7_666 ?
O6 Sc3 O8 95.02(14) . . ?
O6 Sc3 O14 174.90(12) . . ?
O8 Sc3 O14 88.90(11) . . ?
O6 Sc3 O1 90.69(13) . 7_666 ?
O8 Sc3 O1 161.95(11) . 7_666 ?
O14 Sc3 O1 84.61(10) . 7_666 ?
O6 Sc3 O5 89.83(11) . . ?
O8 Sc3 O5 86.78(10) . . ?
O14 Sc3 O5 93.65(10) . . ?
O1 Sc3 O5 110.39(10) 7_666 . ?
O6 Sc3 O7 79.66(12) . . ?
O8 Sc3 O7 79.95(10) . . ?
O14 Sc3 O7 97.86(10) . . ?
O1 Sc3 O7 84.26(10) 7_666 . ?
O5 Sc3 O7 162.21(10) . . ?
O6 Sc3 Sc6 54.45(13) . . ?
O8 Sc3 Sc6 40.98(9) . . ?
O14 Sc3 Sc6 129.74(9) . . ?
O1 Sc3 Sc6 143.65(9) 7_666 . ?
O5 Sc3 Sc6 82.30(9) . . ?
O7 Sc3 Sc6 79.91(9) . . ?
O9 Sc4 O15 100.68(11) . . ?
O9 Sc4 O14 91.76(11) . . ?
O15 Sc4 O14 87.85(10) . . ?
O9 Sc4 O4 104.24(11) . 7_666 ?
O15 Sc4 O4 155.05(10) . 7_666 ?
O14 Sc4 O4 90.24(10) . 7_666 ?
O9 Sc4 O16 97.73(11) . 7_666 ?
O15 Sc4 O16 86.43(10) . 7_666 ?
O14 Sc4 O16 169.69(11) . 7_666 ?
O4 Sc4 O16 91.33(10) 7_666 7_666 ?
O9 Sc4 O13 175.36(10) . . ?
O15 Sc4 O13 76.33(9) . . ?
O14 Sc4 O13 91.67(10) . . ?
O4 Sc4 O13 78.87(9) 7_666 . ?
O16 Sc4 O13 78.64(10) 7_666 . ?
O9 Sc4 Sc1 144.80(8) . 7_666 ?
O15 Sc4 Sc1 114.22(7) . 7_666 ?
O14 Sc4 Sc1 85.41(7) . 7_666 ?
O4 Sc4 Sc1 40.85(7) 7_666 7_666 ?
O16 Sc4 Sc1 89.11(7) 7_666 7_666 ?
O13 Sc4 Sc1 38.75(6) . 7_666 ?
O9 Sc4 Sc2 138.29(8) . . ?
O15 Sc4 Sc2 37.82(7) . . ?
O14 Sc4 Sc2 84.30(8) . . ?
O4 Sc4 Sc2 117.25(7) 7_666 . ?
O16 Sc4 Sc2 85.92(7) 7_666 . ?
O13 Sc4 Sc2 39.14(6) . . ?
Sc1 Sc4 Sc2 76.41(2) 7_666 . ?
O9 Sc4 Sc2 136.66(8) . 7_666 ?
O15 Sc4 Sc2 79.97(8) . 7_666 ?
O14 Sc4 Sc2 131.36(8) . 7_666 ?
O4 Sc4 Sc2 82.73(7) 7_666 7_666 ?
O16 Sc4 Sc2 38.95(7) 7_666 7_666 ?
O13 Sc4 Sc2 39.72(7) . 7_666 ?
Sc1 Sc4 Sc2 58.59(2) 7_666 7_666 ?
Sc2 Sc4 Sc2 57.86(2) . 7_666 ?
O9 Sc4 Sc5 76.81(10) . . ?
O15 Sc4 Sc5 55.59(9) . . ?
O14 Sc4 Sc5 137.60(9) . . ?
O4 Sc4 Sc5 132.06(10) 7_666 . ?
O16 Sc4 Sc5 42.47(9) 7_666 . ?
O13 Sc4 Sc5 98.55(9) . . ?
Sc1 Sc4 Sc5 126.51(7) 7_666 . ?
Sc2 Sc4 Sc5 78.57(7) . . ?
Sc2 Sc4 Sc5 68.02(7) 7_666 . ?
C200 N1 Sc1 167.9(3) . . ?
C2 C45 C39 111.6(3) . . ?
C2 C45 H45A 109.3 . . ?
C39 C45 H45A 109.3 . . ?
C2 C45 H45B 109.3 . . ?
C39 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C500 C501 H50A 109.5 . . ?
C500 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
C500 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
N500 C500 C501 177.9(12) . . ?
N520 Sc6 N510 92.9(3) . . ?
N520 Sc6 O8 103.9(2) . . ?
N510 Sc6 O8 161.5(3) . . ?
N520 Sc6 Sc3 136.4(2) . . ?
N510 Sc6 Sc3 130.4(2) . . ?
O8 Sc6 Sc3 32.62(8) . . ?
C510 N510 Sc6 157.7(7) . . ?
N510 C510 C511 177.8(11) . . ?
C510 C511 H51A 109.5 . . ?
C510 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C510 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C520 N520 Sc6 155.9(7) . . ?
N520 C520 C520 155.6(12) . 5_776 ?
O12 Sc5 O2 93.50(17) . . ?
O12 Sc5 O16 108.84(19) . 7_666 ?
O2 Sc5 O16 120.77(19) . 7_666 ?
O12 Sc5 O11 73.32(16) . . ?
O2 Sc5 O11 137.3(2) . . ?
O16 Sc5 O11 101.91(17) 7_666 . ?
O12 Sc5 Sc4 74.74(13) . . ?
O2 Sc5 Sc4 111.42(15) . . ?
O16 Sc5 Sc4 36.41(8) 7_666 . ?
O11 Sc5 Sc4 104.07(15) . . ?
O12 Sc5 Sc1 110.81(15) . . ?
O2 Sc5 Sc1 27.70(8) . . ?
O16 Sc5 Sc1 93.98(13) 7_666 . ?
O11 Sc5 Sc1 161.35(17) . . ?
Sc4 Sc5 Sc1 94.50(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.380(4) . ?
C1 C6 1.398(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.386(5) . ?
C2 C45 1.517(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 C7 1.540(6) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.524(6) . ?
C7 C9D 1.443(9) . ?
C7 C10E 1.466(11) . ?
C7 C8E 1.524(11) . ?
C7 C8D 1.541(9) . ?
C7 C10D 1.601(9) . ?
C7 C9E 1.631(11) . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C10D H10A 0.9800 . ?
C10D H10B 0.9800 . ?
C10D H10C 0.9800 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C9E H9E1 0.9800 . ?
C9E H9E2 0.9800 . ?
C9E H9E3 0.9800 . ?
C10E H10D 0.9800 . ?
C10E H10E 0.9800 . ?
C10E H10F 0.9800 . ?
C11 C13 1.515(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.345(4) . ?
C12 C17 1.397(6) . ?
C12 C13 1.402(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.395(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C18 1.536(6) . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.523(6) . ?
C18 C19 1.510(9) . ?
C18 C21 1.511(9) . ?
C18 C20 1.518(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.522(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.367(4) . ?
C23 C28 1.406(5) . ?
C23 C24 1.407(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 C29 1.532(5) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.521(6) . ?
C29 C31 1.520(6) . ?
C29 C30 1.521(6) . ?
C29 C32 1.521(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.512(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.370(4) . ?
C34 C39 1.388(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.392(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 C40 1.537(6) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C45 1.522(5) . ?
C40 C42 1.439(9) . ?
C40 C44 1.479(8) . ?
C40 C41 1.632(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 O5 1.378(4) . ?
C51 C52 1.386(5) . ?
C51 C56 1.409(6) . ?
C52 C53 1.389(5) . ?
C52 C94 1.528(5) . ?
C53 C54 1.388(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 C57 1.546(6) . ?
C55 C56 1.381(6) . ?
C55 H55 0.9500 . ?
C56 C61 1.518(6) . ?
C57 C59 1.490(9) . ?
C57 C60 1.496(9) . ?
C57 C58 1.542(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63B 1.476(9) . ?
C61 C63A 1.582(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63A 1.278(9) . ?
C62 O6 1.288(5) . ?
C62 C67B 1.358(9) . ?
C62 C67A 1.483(9) . ?
C62 C63B 1.549(10) . ?
C63A C64A 1.387(11) . ?
C67A C72 1.357(9) . ?
C67A C66A 1.389(11) . ?
C64A C65A 1.379(11) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.393(11) . ?
C65A C68A 1.548(12) . ?
C66A H66A 0.9500 . ?
C68A C71A 1.493(14) . ?
C68A C69A 1.535(13) . ?
C68A C70A 1.551(14) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C63B C64B 1.386(12) . ?
C64B C65B 1.384(12) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.397(13) . ?
C65B C68B 1.535(14) . ?
C66B C67B 1.397(12) . ?
C66B H66B 0.9500 . ?
C67B C72 1.722(10) . ?
C68B C71B 1.495(17) . ?
C68B C69B 1.535(16) . ?
C68B C70B 1.545(18) . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72 C74 1.525(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.384(6) . ?
C73 C78 1.390(6) . ?
C73 O7 1.414(5) . ?
C74 C75 1.392(6) . ?
C75 C76 1.385(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.391(6) . ?
C76 C79 1.529(6) . ?
C77 C78 1.384(5) . ?
C77 H77 0.9500 . ?
C78 C83 1.517(5) . ?
C79 C82 1.521(6) . ?
C79 C80 1.524(6) . ?
C79 C81 1.543(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.506(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O8 1.325(4) . ?
C84 C89 1.390(5) . ?
C84 C85 1.406(6) . ?
C85 C86 1.377(6) . ?
C86 C87 1.395(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(6) . ?
C87 C90 1.529(6) . ?
C88 C89 1.389(5) . ?
C88 H88 0.9500 . ?
C89 C94 1.521(5) . ?
C90 C91 1.521(7) . ?
C90 C92 1.524(7) . ?
C90 C93 1.528(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C101 O9 1.363(5) . ?
C101 C106 1.398(5) . ?
C101 C102 1.400(6) . ?
C102 C103 1.380(6) . ?
C102 C144 1.526(6) . ?
C103 C104 1.396(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.391(6) . ?
C104 C107 1.537(7) . ?
C105 C106 1.387(6) . ?
C105 H105 0.9500 . ?
C106 C111 1.513(5) . ?
C107 C108 1.520(8) . ?
C107 C109 1.520(7) . ?
C107 C110 1.528(8) . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 C113 1.509(5) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 O10 1.385(5) . ?
C112 C113 1.386(6) . ?
C112 C117 1.397(5) . ?
C113 C114 1.393(5) . ?
C114 C9A 1.389(10) . ?
C114 C9B 1.410(13) . ?
C114 H114 0.9500 . ?
C116 C9B 1.344(13) . ?
C116 C117 1.380(6) . ?
C116 C9A 1.438(10) . ?
C116 H116 0.9500 . ?
C117 C122 1.516(6) . ?
C9A C10A 1.526(13) . ?
C10A C11A 1.467(14) . ?
C10A C13A 1.522(13) . ?
C10A C12A 1.546(13) . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C11A H11J 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C9B C10B 1.559(18) . ?
C10B C12B 1.481(18) . ?
C10B C13B 1.572(19) . ?
C10B C11B 1.577(17) . ?
C11B H11K 0.9800 . ?
C11B H11L 0.9800 . ?
C11B H11M 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C122 C124 1.505(6) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C128 1.379(6) . ?
C123 O11 1.383(5) . ?
C123 C124 1.392(6) . ?
C124 C125 1.382(6) . ?
C125 C126 1.388(6) . ?
C125 H125 0.9500 . ?
C126 C127 1.392(6) . ?
C126 C129 1.532(6) . ?
C127 C128 1.398(6) . ?
C127 H127 0.9500 . ?
C128 C133 1.511(6) . ?
C129 C132 1.518(8) . ?
C129 C130 1.526(8) . ?
C129 C131 1.530(8) . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
C132 H13M 0.9800 . ?
C132 H13N 0.9800 . ?
C132 H13O 0.9800 . ?
C133 C135 1.496(7) . ?
C133 H13P 0.9900 . ?
C133 H13Q 0.9900 . ?
C134 O12 1.369(5) . ?
C134 C139 1.385(7) . ?
C134 C135 1.406(6) . ?
C135 C136 1.374(7) . ?
C136 C137 1.377(8) . ?
C136 H136 0.9500 . ?
C137 C138 1.395(7) . ?
C137 C140 1.511(8) . ?
C138 C139 1.383(7) . ?
C138 H138 0.9500 . ?
C139 C144 1.526(6) . ?
C140 C143 1.480(10) . ?
C140 C142 1.504(9) . ?
C140 C141 1.611(12) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C200 N1 1.124(5) . ?
C200 C201 1.461(9) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C611 N60 1.299(19) . ?
C611 C612 1.61(2) . ?
C612 H61C 0.9800 . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C613 N61 1.164(9) . ?
C613 C614 1.431(8) . ?
C614 H61F 0.9800 . ?
C614 H61G 0.9800 . ?
C614 H61H 0.9800 . ?
O1 Sc1 2.110(3) . ?
O1 Sc3 2.149(3) 7_666 ?
O2 Sc1 1.957(3) . ?
O2 Sc5 2.264(5) . ?
O3 Sc2 2.098(2) . ?
O3 Sc1 2.142(3) . ?
O4 Sc4 2.104(2) 7_666 ?
O4 Sc1 2.110(3) . ?
O5 Sc2 2.081(2) . ?
O5 Sc3 2.150(3) . ?
O6 Sc3 1.943(3) . ?
O7 Sc3 2.342(3) . ?
O8 Sc3 1.947(3) . ?
O8 Sc6 2.369(4) . ?
O9 Sc4 2.042(3) . ?
O10 H10 0.8400 . ?
O11 Sc5 2.423(5) . ?
O12 Sc5 2.169(5) . ?
O13 Sc1 2.022(2) 7_666 ?
O13 Sc2 2.105(2) . ?
O13 Sc2 2.163(3) 7_666 ?
O13 Sc4 2.175(3) . ?
O14 Sc4 2.086(3) . ?
O14 Sc3 2.095(3) . ?
O15 Sc4 2.063(3) . ?
O15 Sc2 2.081(3) . ?
O16 Sc4 2.123(3) 7_666 ?
O16 Sc2 2.146(3) . ?
O16 Sc5 2.415(4) 7_666 ?
Sc1 N1 2.300(3) . ?
Sc1 Sc4 3.1917(10) 7_666 ?
Sc1 Sc2 3.1939(9) . ?
Sc1 Sc5 3.654(4) . ?
Sc2 Sc2 3.1993(13) 7_666 ?
Sc2 Sc4 3.2820(10) . ?
Sc2 Sc4 3.3312(10) 7_666 ?
Sc3 Sc6 3.465(3) . ?
Sc4 Sc5 3.509(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N500 C500 1.152(13) . ?
C501 C500 1.429(15) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
Sc6 N520 2.328(8) . ?
Sc6 N510 2.330(9) . ?
N510 C510 1.140(11) . ?
C510 C511 1.448(15) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
N520 C520 1.158(10) . ?
C520 C520 1.90(2) 5_776 ?
