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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_scnpoon

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H40 N3 O7 Sc'
_chemical_formula_weight         899.86

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'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   12.8021(2)
_cell_length_b                   13.4500(3)
_cell_length_c                   14.9393(3)
_cell_angle_alpha                85.2540(15)
_cell_angle_beta                 67.0451(17)
_cell_angle_gamma                66.3028(18)
_cell_volume                     2160.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8381
_cell_measurement_theta_min      2.9730
_cell_measurement_theta_max      32.6058

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.75150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0704
_diffrn_reflns_number            38196
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10356
_reflns_number_gt                7335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro, Agilent Technologies'
_computing_cell_refinement       'CrysAlis Pro, Agilent Technologies'
_computing_data_reduction        'CrysAlis Pro, Agilent Technologies'
_computing_structure_solution    'SHELX-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10356
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.53550(2) 0.70512(2) 0.26960(2) 0.01705(6) Uani 1 1 d . . . . .
O1 O 0.39475(8) 0.75639(7) 0.40042(7) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.46110(8) 0.42304(7) 0.41419(7) 0.0217(2) Uani 1 1 d . . . . .
O3 O 0.67180(8) 0.68941(7) 0.31068(7) 0.0211(2) Uani 1 1 d . . . . .
O4 O 0.54259(8) 1.02896(7) 0.29678(7) 0.0221(2) Uani 1 1 d . . . . .
O5 O 0.64248(8) 0.64547(8) 0.13097(7) 0.0215(2) Uani 1 1 d . . . . .
O6 O 0.31301(8) 0.71189(8) 0.09231(7) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.53119(10) 0.54047(9) 0.32054(8) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.52736(10) 0.88004(9) 0.25494(8) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.38658(10) 0.73374(9) 0.20041(8) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.32388(12) 0.72264(11) 0.47587(10) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.22375(12) 0.79493(11) 0.55209(10) 0.0226(3) Uani 1 1 d . . . . .
H2A H 0.2074 0.8703 0.5505 0.027 Uiso 1 1 calc R U . . .
C3 C 0.14545(12) 0.76048(12) 0.63173(10) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.04242(13) 0.83456(13) 0.70980(10) 0.0270(4) Uani 1 1 d . . . . .
H4A H 0.0253 0.9101 0.7093 0.032 Uiso 1 1 calc R U . . .
C5 C -0.03195(14) 0.79826(13) 0.78526(11) 0.0314(4) Uani 1 1 d . . . . .
H5A H -0.1005 0.8489 0.8365 0.038 Uiso 1 1 calc R U . . .
C6 C -0.00807(14) 0.68575(14) 0.78802(11) 0.0332(4) Uani 1 1 d . . . . .
H6A H -0.0616 0.6617 0.8403 0.040 Uiso 1 1 calc R U . . .
C7 C 0.09136(13) 0.61212(13) 0.71593(11) 0.0288(4) Uani 1 1 d . . . . .
H7A H 0.1082 0.5367 0.7191 0.035 Uiso 1 1 calc R U . . .
C8 C 0.17019(12) 0.64740(12) 0.63597(10) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.27314(12) 0.57358(11) 0.55975(10) 0.0222(3) Uani 1 1 d . . . . .
H9A H 0.2920 0.4978 0.5627 0.027 Uiso 1 1 calc R U . . .
C10 C 0.34727(12) 0.60856(11) 0.48100(10) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.44888(12) 0.52859(10) 0.40213(10) 0.0187(3) Uani 1 1 d . . . . .
C12 C 0.56188(13) 0.36323(11) 0.33196(10) 0.0220(3) Uani 1 1 d . . . . .
C13 C 0.61020(14) 0.25218(12) 0.30876(11) 0.0298(4) Uani 1 1 d . . . . .
H13A H 0.5766 0.2056 0.3500 0.036 Uiso 1 1 calc R U . . .
C14 C 0.71128(15) 0.21409(12) 0.22086(11) 0.0338(4) Uani 1 1 d . . . . .
H14A H 0.7488 0.1384 0.2009 0.041 Uiso 1 1 calc R U . . .
C15 C 0.76012(14) 0.28305(12) 0.16037(11) 0.0301(4) Uani 1 1 d . . . . .
H15A H 0.8302 0.2528 0.1010 0.036 Uiso 1 1 calc R U . . .
C16 C 0.70873(13) 0.39482(12) 0.18497(10) 0.0247(3) Uani 1 1 d . . . . .
H16A H 0.7413 0.4420 0.1438 0.030 Uiso 1 1 calc R U . . .
C17 C 0.60653(12) 0.43388(11) 0.27356(10) 0.0199(3) Uani 1 1 d . . . . .
C18 C 0.68753(12) 0.75051(10) 0.36525(10) 0.0178(3) Uani 1 1 d . . . . .
C19 C 0.75694(12) 0.70464(11) 0.42120(10) 0.0204(3) Uani 1 1 d . . . . .
H19A H 0.7955 0.6275 0.4185 0.025 Uiso 1 1 calc R U . . .
C20 C 0.77289(12) 0.76723(11) 0.48178(10) 0.0203(3) Uani 1 1 d . . . . .
C21 C 0.84312(13) 0.71902(12) 0.54013(10) 0.0261(4) Uani 1 1 d . . . . .
H21A H 0.8805 0.6419 0.5391 0.031 Uiso 1 1 calc R U . . .
C22 C 0.85708(13) 0.78288(13) 0.59751(11) 0.0283(4) Uani 1 1 d . . . . .
H22A H 0.9055 0.7496 0.6349 0.034 Uiso 1 1 calc R U . . .
C23 C 0.80050(13) 0.89786(12) 0.60189(11) 0.0268(4) Uani 1 1 d . . . . .
H23A H 0.8101 0.9411 0.6429 0.032 Uiso 1 1 calc R U . . .
C24 C 0.73243(12) 0.94684(12) 0.54770(10) 0.0237(3) Uani 1 1 d . . . . .
H24A H 0.6947 1.0241 0.5513 0.028 Uiso 1 1 calc R U . . .
C25 C 0.71688(12) 0.88380(11) 0.48557(10) 0.0203(3) Uani 1 1 d . . . . .
C26 C 0.64995(12) 0.93073(11) 0.42680(10) 0.0199(3) Uani 1 1 d . . . . .
H26A H 0.6146 1.0078 0.4271 0.024 Uiso 1 1 calc R U . . .
C27 C 0.63368(12) 0.86752(11) 0.36772(10) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.56695(12) 0.92042(10) 0.30613(10) 0.0186(3) Uani 1 1 d . . . . .
C29 C 0.48179(12) 1.05896(11) 0.23377(10) 0.0213(3) Uani 1 1 d . . . . .
C30 C 0.43665(13) 1.16015(11) 0.20138(11) 0.0269(4) Uani 1 1 d . . . . .
H30A H 0.4438 1.2215 0.2215 0.032 Uiso 1 1 calc R U . . .
C31 C 0.38017(13) 1.16643(12) 0.13742(11) 0.0276(4) Uani 1 1 d . . . . .
H31A H 0.3466 1.2344 0.1131 0.033 Uiso 1 1 calc R U . . .
C32 C 0.37132(13) 1.07496(12) 0.10768(11) 0.0256(4) Uani 1 1 d . . . . .
H32A H 0.3331 1.0823 0.0629 0.031 Uiso 1 1 calc R U . . .
C33 C 0.41687(13) 0.97387(11) 0.14197(10) 0.0233(3) Uani 1 1 d . . . . .
H33A H 0.4103 0.9122 0.1219 0.028 Uiso 1 1 calc R U . . .
C34 C 0.47248(12) 0.96721(10) 0.20703(10) 0.0192(3) Uani 1 1 d . . . . .
C35 C 0.64624(12) 0.61613(11) 0.04692(10) 0.0192(3) Uani 1 1 d . . . . .
C36 C 0.75745(12) 0.56523(11) -0.03106(10) 0.0204(3) Uani 1 1 d . . . . .
H36A H 0.8324 0.5524 -0.0241 0.025 Uiso 1 1 calc R U . . .
C37 C 0.76361(12) 0.53167(11) -0.12065(10) 0.0204(3) Uani 1 1 d . . . . .
C38 C 0.87777(13) 0.47906(11) -0.20242(10) 0.0246(3) Uani 1 1 d . . . . .
H38A H 0.9537 0.4654 -0.1969 0.030 Uiso 1 1 calc R U . . .
C39 C 0.88011(14) 0.44796(12) -0.28815(11) 0.0276(4) Uani 1 1 d . . . . .
H39A H 0.9572 0.4131 -0.3413 0.033 Uiso 1 1 calc R U . . .
C40 C 0.76853(14) 0.46729(12) -0.29814(11) 0.0300(4) Uani 1 1 d . . . . .
H40A H 0.7708 0.4452 -0.3579 0.036 Uiso 1 1 calc R U . . .
C41 C 0.65818(14) 0.51732(12) -0.22280(11) 0.0274(3) Uani 1 1 d . . . . .
H41A H 0.5838 0.5301 -0.2306 0.033 Uiso 1 1 calc R U . . .
C42 C 0.65143(12) 0.55117(11) -0.13209(10) 0.0204(3) Uani 1 1 d . . . . .
C43 C 0.53793(12) 0.60445(11) -0.05320(10) 0.0207(3) Uani 1 1 d . . . . .
H43A H 0.4627 0.6184 -0.0602 0.025 Uiso 1 1 calc R U . . .
C44 C 0.53320(12) 0.63706(10) 0.03444(10) 0.0194(3) Uani 1 1 d . . . . .
C45 C 0.41369(12) 0.69427(11) 0.11301(10) 0.0201(3) Uani 1 1 d . . . . .
C46 C 0.21094(13) 0.76792(11) 0.17589(11) 0.0250(4) Uani 1 1 d . . . . .
C47 C 0.08803(13) 0.80297(13) 0.19136(12) 0.0312(4) Uani 1 1 d . . . . .
H47A H 0.0620 0.7919 0.1429 0.037 Uiso 1 1 calc R U . . .
C48 C 0.00534(14) 0.85542(13) 0.28231(12) 0.0345(4) Uani 1 1 d . . . . .
H48A H -0.0811 0.8809 0.2980 0.041 Uiso 1 1 calc R U . . .
C49 C 0.04574(15) 0.87195(14) 0.35193(12) 0.0363(5) Uani 1 1 d . . . . .
H49A H -0.0142 0.9080 0.4139 0.044 Uiso 1 1 calc R U . . .
C50 C 0.17033(14) 0.83762(13) 0.33379(11) 0.0298(4) Uani 1 1 d . . . . .
H50A H 0.1968 0.8509 0.3811 0.036 Uiso 1 1 calc R U . . .
C51 C 0.25503(12) 0.78261(11) 0.24253(11) 0.0222(3) Uani 1 1 d . . . . .
O1S O -0.10888(11) 0.84957(9) 1.03242(8) 0.0421(3) Uani 1 1 d . . . . .
C1S C -0.03972(16) 0.65909(14) 1.04862(13) 0.0428(5) Uani 1 1 d . . . . .
H1SA H -0.0660 0.6020 1.0814 0.064 Uiso 1 1 calc R U . . .
H1SB H 0.0299 0.6571 1.0625 0.064 Uiso 1 1 calc R U . . .
H1SC H -0.0138 0.6469 0.9781 0.064 Uiso 1 1 calc R U . . .
C2S C -0.14478(15) 0.76742(14) 1.08493(13) 0.0386(4) Uani 1 1 d . . . . .
H2SA H -0.2176 0.7680 1.0758 0.046 Uiso 1 1 calc R U . . .
H2SB H -0.1681 0.7821 1.1555 0.046 Uiso 1 1 calc R U . . .
C3S C -0.20466(19) 0.95448(15) 1.06550(13) 0.0483(5) Uani 1 1 d . . . . .
H3SA H -0.2171 0.9745 1.1323 0.058 Uiso 1 1 calc R U . . .
H3SB H -0.2829 0.9539 1.0681 0.058 Uiso 1 1 calc R U . . .
C4S C -0.1741(3) 1.03716(17) 0.99956(15) 0.0763(8) Uani 1 1 d . . . . .
H4SA H -0.2437 1.1085 1.0220 0.114 Uiso 1 1 calc R U . . .
H4SB H -0.1586 1.0159 0.9329 0.114 Uiso 1 1 calc R U . . .
H4SC H -0.0998 1.0413 1.0005 0.114 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O3 1.9959(10) . ?
Sc1 O5 1.9969(9) . ?
Sc1 O1 2.0049(9) . ?
Sc1 N1 2.2964(12) . ?
Sc1 N2 2.3084(12) . ?
Sc1 N3 2.3943(13) . ?
O1 C1 1.3222(16) . ?
O2 C11 1.3689(16) . ?
O2 C12 1.3834(15) . ?
O3 C18 1.3238(17) . ?
O4 C28 1.3719(16) . ?
O4 C29 1.3823(18) . ?
O5 C35 1.3245(17) . ?
O6 C45 1.3661(17) . ?
O6 C46 1.3878(16) . ?
N1 C11 1.3126(17) . ?
N1 C17 1.4160(16) . ?
N2 C28 1.3149(19) . ?
N2 C34 1.4042(18) . ?
N3 C45 1.3116(18) . ?
N3 C51 1.4200(17) . ?
C1 C2 1.3886(17) . ?
C1 C10 1.4419(19) . ?
C2 C3 1.409(2) . ?
C3 C4 1.4243(18) . ?
C3 C8 1.425(2) . ?
C4 C5 1.364(2) . ?
C5 C6 1.419(2) . ?
C6 C7 1.3620(19) . ?
C7 C8 1.422(2) . ?
C8 C9 1.4085(17) . ?
C9 C10 1.3794(19) . ?
C10 C11 1.4583(17) . ?
C12 C17 1.379(2) . ?
C12 C13 1.3818(19) . ?
C13 C14 1.384(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.391(2) . ?
C16 C17 1.3968(18) . ?
C18 C19 1.386(2) . ?
C18 C27 1.4391(18) . ?
C19 C20 1.406(2) . ?
C20 C21 1.427(2) . ?
C20 C25 1.4335(19) . ?
C21 C22 1.367(2) . ?
C22 C23 1.414(2) . ?
C23 C24 1.360(2) . ?
C24 C25 1.425(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.398(2) . ?
C27 C28 1.449(2) . ?
C29 C30 1.378(2) . ?
C29 C34 1.391(2) . ?
C30 C31 1.386(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.390(2) . ?
C33 C34 1.391(2) . ?
C35 C36 1.3811(17) . ?
C35 C44 1.443(2) . ?
C36 C37 1.411(2) . ?
C37 C42 1.429(2) . ?
C37 C38 1.4312(18) . ?
C38 C39 1.366(2) . ?
C39 C40 1.411(2) . ?
C40 C41 1.3551(19) . ?
C41 C42 1.425(2) . ?
C42 C43 1.4074(17) . ?
C43 C44 1.386(2) . ?
C44 C45 1.4536(17) . ?
C46 C47 1.375(2) . ?
C46 C51 1.382(2) . ?
C47 C48 1.379(2) . ?
C48 C49 1.396(3) . ?
C49 C50 1.386(2) . ?
C50 C51 1.3967(19) . ?
O1S C3S 1.411(2) . ?
O1S C2S 1.425(2) . ?
C1S C2S 1.487(2) . ?
C3S C4S 1.493(3) . ?

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
O3 Sc1 O5 96.87(4) . . ?
O3 Sc1 O1 97.96(4) . . ?
O5 Sc1 O1 164.43(4) . . ?
O3 Sc1 N1 94.13(4) . . ?
O5 Sc1 N1 93.70(4) . . ?
O1 Sc1 N1 80.54(4) . . ?
O3 Sc1 N2 80.07(4) . . ?
O5 Sc1 N2 98.35(4) . . ?
O1 Sc1 N2 88.87(4) . . ?
N1 Sc1 N2 167.15(4) . . ?
O3 Sc1 N3 172.04(4) . . ?
O5 Sc1 N3 77.46(4) . . ?
O1 Sc1 N3 88.21(4) . . ?
N1 Sc1 N3 91.83(4) . . ?
N2 Sc1 N3 95.10(4) . . ?
C1 O1 Sc1 142.72(8) . . ?
C11 O2 C12 104.80(10) . . ?
C18 O3 Sc1 134.98(8) . . ?
C28 O4 C29 105.12(11) . . ?
C35 O5 Sc1 145.96(9) . . ?
C45 O6 C46 105.20(11) . . ?
C11 N1 C17 105.16(11) . . ?
C11 N1 Sc1 124.53(8) . . ?
C17 N1 Sc1 130.24(9) . . ?
C28 N2 C34 105.39(11) . . ?
C28 N2 Sc1 121.34(9) . . ?
C34 N2 Sc1 132.82(10) . . ?
C45 N3 C51 104.30(12) . . ?
C45 N3 Sc1 124.50(9) . . ?
C51 N3 Sc1 130.86(9) . . ?
O1 C1 C2 121.75(12) . . ?
O1 C1 C10 120.74(11) . . ?
C2 C1 C10 117.51(13) . . ?
C1 C2 C3 122.38(13) . . ?
C2 C3 C4 122.47(14) . . ?
C2 C3 C8 119.42(12) . . ?
C4 C3 C8 118.11(13) . . ?
C5 C4 C3 120.79(15) . . ?
C4 C5 C6 120.75(13) . . ?
C7 C6 C5 120.17(15) . . ?
C6 C7 C8 120.44(15) . . ?
C9 C8 C7 121.92(13) . . ?
C9 C8 C3 118.36(13) . . ?
C7 C8 C3 119.71(12) . . ?
C10 C9 C8 121.67(13) . . ?
C9 C10 C1 120.62(11) . . ?
C9 C10 C11 119.04(12) . . ?
C1 C10 C11 120.34(12) . . ?
N1 C11 O2 113.88(11) . . ?
N1 C11 C10 130.91(12) . . ?
O2 C11 C10 115.21(12) . . ?
C17 C12 C13 124.43(13) . . ?
C17 C12 O2 108.38(11) . . ?
C13 C12 O2 127.17(14) . . ?
C12 C13 C14 114.80(15) . . ?
C13 C14 C15 122.37(14) . . ?
C16 C15 C14 121.65(13) . . ?
C15 C16 C17 116.30(14) . . ?
C12 C17 C16 120.44(12) . . ?
C12 C17 N1 107.77(11) . . ?
C16 C17 N1 131.79(13) . . ?
O3 C18 C19 121.55(12) . . ?
O3 C18 C27 120.84(13) . . ?
C19 C18 C27 117.61(13) . . ?
C18 C19 C20 122.96(13) . . ?
C19 C20 C21 122.43(13) . . ?
C19 C20 C25 119.20(13) . . ?
C21 C20 C25 118.37(14) . . ?
C22 C21 C20 120.55(14) . . ?
C21 C22 C23 120.89(15) . . ?
C24 C23 C22 120.29(15) . . ?
C23 C24 C25 120.90(13) . . ?
C26 C25 C24 122.85(13) . . ?
C26 C25 C20 118.17(13) . . ?
C24 C25 C20 118.98(14) . . ?
C27 C26 C25 122.01(13) . . ?
C26 C27 C18 120.01(13) . . ?
C26 C27 C28 119.55(12) . . ?
C18 C27 C28 120.38(13) . . ?
N2 C28 O4 113.62(12) . . ?
N2 C28 C27 130.01(12) . . ?
O4 C28 C27 116.35(13) . . ?
C30 C29 O4 127.98(14) . . ?
C30 C29 C34 124.29(15) . . ?
O4 C29 C34 107.73(12) . . ?
C29 C30 C31 115.48(14) . . ?
C30 C31 C32 121.60(14) . . ?
C33 C32 C31 121.80(15) . . ?
C32 C33 C34 116.93(14) . . ?
C33 C34 C29 119.90(13) . . ?
C33 C34 N2 131.96(13) . . ?
C29 C34 N2 108.14(13) . . ?
O5 C35 C36 121.38(13) . . ?
O5 C35 C44 120.51(11) . . ?
C36 C35 C44 118.12(13) . . ?
C35 C36 C37 122.28(13) . . ?
C36 C37 C42 119.34(12) . . ?
C36 C37 C38 123.20(14) . . ?
C42 C37 C38 117.46(13) . . ?
C39 C38 C37 121.57(14) . . ?
C38 C39 C40 120.30(13) . . ?
C41 C40 C39 120.21(15) . . ?
C40 C41 C42 121.37(15) . . ?
C43 C42 C41 122.42(14) . . ?
C43 C42 C37 118.47(13) . . ?
C41 C42 C37 119.10(12) . . ?
C44 C43 C42 121.60(13) . . ?
C43 C44 C35 120.18(12) . . ?
C43 C44 C45 119.60(13) . . ?
C35 C44 C45 120.21(13) . . ?
N3 C45 O6 114.43(11) . . ?
N3 C45 C44 130.37(13) . . ?
O6 C45 C44 115.18(12) . . ?
C47 C46 C51 125.40(14) . . ?
C47 C46 O6 127.25(15) . . ?
C51 C46 O6 107.35(12) . . ?
C46 C47 C48 115.06(16) . . ?
C47 C48 C49 121.47(15) . . ?
C50 C49 C48 122.31(14) . . ?
C49 C50 C51 116.73(16) . . ?
C46 C51 C50 119.00(13) . . ?
C46 C51 N3 108.72(12) . . ?
C50 C51 N3 132.27(15) . . ?
C3S O1S C2S 111.64(13) . . ?
O1S C2S C1S 109.34(14) . . ?
O1S C3S C4S 110.95(16) . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 993404'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_scnpoonme

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 N3 O7.50 Sc'
_chemical_formula_weight         949.94

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'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   13.4946(18)
_cell_length_b                   13.5034(18)
_cell_length_c                   15.212(2)
_cell_angle_alpha                114.329(3)
_cell_angle_beta                 98.345(3)
_cell_angle_gamma                95.822(3)
_cell_volume                     2458.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6892
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      30.32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18466
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             9415
_reflns_number_gt                6273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9415
_refine_ls_number_parameters     647
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.21381(3) 0.01567(4) 0.20998(3) 0.01601(11) Uani 1 1 d . . . . .
O1 O 0.26587(12) 0.13252(14) 0.17290(12) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.54414(13) 0.02946(15) 0.21631(13) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.19384(12) -0.11075(14) 0.07630(12) 0.0202(4) Uani 1 1 d . . . . .
O4 O -0.11089(12) -0.06753(13) 0.05629(12) 0.0198(4) Uani 1 1 d . . . . .
O5 O 0.21389(13) 0.11640(13) 0.34865(12) 0.0202(4) Uani 1 1 d . . . . .
O6 O 0.12587(16) -0.16909(14) 0.38268(13) 0.0308(5) Uani 1 1 d . . . . .
N1 N 0.38412(15) 0.00980(17) 0.23846(15) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.04187(15) -0.00025(16) 0.15754(14) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.17080(15) -0.10948(16) 0.27417(14) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.33850(18) 0.1502(2) 0.12845(18) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.32932(19) 0.2093(2) 0.07395(18) 0.0229(6) Uani 1 1 d . . . . .
H2A H 0.2696 0.2401 0.0696 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4047(2) 0.2265(2) 0.02415(19) 0.0254(7) Uani 1 1 d . . . . .
C4 C 0.3942(2) 0.2847(2) -0.0346(2) 0.0353(7) Uani 1 1 d . . . . .
H4A H 0.3341 0.3143 -0.0411 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4684(2) 0.2990(3) -0.0819(2) 0.0424(8) Uani 1 1 d . . . . .
H5A H 0.4603 0.3399 -0.1197 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5568(2) 0.2542(3) -0.0756(2) 0.0375(8) Uani 1 1 d . . . . .
H6A H 0.6077 0.2638 -0.1098 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5696(2) 0.1973(2) -0.0207(2) 0.0328(8) Uani 1 1 d . . . . .
H7A H 0.6298 0.1670 -0.0174 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4954(2) 0.1819(2) 0.03183(19) 0.0246(7) Uani 1 1 d . . . . .
C9 C 0.50595(19) 0.1240(2) 0.08852(19) 0.0250(7) Uani 1 1 d . . . . .
H9A H 0.5667 0.0953 0.0947 0.030 Uiso 1 1 calc R U . . .
C10 C 0.43084(19) 0.1063(2) 0.13671(18) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.44713(19) 0.0478(2) 0.19656(19) 0.0220(6) Uani 1 1 d . . . . .
C12 C 0.5413(2) -0.0246(2) 0.2754(2) 0.0270(7) Uani 1 1 d . . . . .
C13 C 0.6187(2) -0.0634(2) 0.3137(2) 0.0342(7) Uani 1 1 d . . . . .
H13A H 0.6854 -0.0551 0.3017 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5931(2) -0.1154(2) 0.3708(2) 0.0358(8) Uani 1 1 d . . . . .
H14A H 0.6443 -0.1433 0.3988 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4942(2) -0.1289(2) 0.3893(2) 0.0302(7) Uani 1 1 d . . . . .
C16 C 0.4184(2) -0.0879(2) 0.34935(19) 0.0251(7) Uani 1 1 d . . . . .
H16A H 0.3518 -0.0945 0.3621 0.030 Uiso 1 1 calc R U . . .
C17 C 0.44253(19) -0.0368(2) 0.29017(19) 0.0218(6) Uani 1 1 d . . . . .
C18 C 0.4718(2) -0.1849(3) 0.4525(2) 0.0390(8) Uani 1 1 d . . . . .
H18A H 0.4172 -0.1553 0.4857 0.059 Uiso 1 1 calc R U . . .
H18B H 0.5332 -0.1717 0.5018 0.059 Uiso 1 1 calc R U . . .
H18C H 0.4504 -0.2645 0.4113 0.059 Uiso 1 1 calc R U . . .
C19 C 0.12588(19) -0.16761(19) -0.00670(17) 0.0184(6) Uani 1 1 d . . . . .
C20 C 0.1512(2) -0.2480(2) -0.08791(18) 0.0216(6) Uani 1 1 d . . . . .
H20A H 0.2183 -0.2636 -0.0830 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0799(2) -0.30768(19) -0.17833(18) 0.0201(6) Uani 1 1 d . . . . .
C22 C 0.1067(2) -0.3876(2) -0.26178(19) 0.0272(7) Uani 1 1 d . . . . .
H22A H 0.1733 -0.4047 -0.2576 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0368(2) -0.4406(2) -0.34868(19) 0.0300(7) Uani 1 1 d . . . . .
H23A H 0.0555 -0.4941 -0.4046 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0623(2) -0.4170(2) -0.3565(2) 0.0304(7) Uani 1 1 d . . . . .
H24A H -0.1098 -0.4542 -0.4176 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0904(2) -0.3412(2) -0.27702(19) 0.0255(7) Uani 1 1 d . . . . .
H25A H -0.1575 -0.3257 -0.2828 0.031 Uiso 1 1 calc R U . . .
C26 C -0.0206(2) -0.28521(19) -0.18577(18) 0.0201(6) Uani 1 1 d . . . . .
C27 C -0.04634(19) -0.20601(19) -0.10224(17) 0.0181(6) Uani 1 1 d . . . . .
H27A H -0.1138 -0.1914 -0.1062 0.022 Uiso 1 1 calc R U . . .
C28 C 0.02334(19) -0.14856(19) -0.01431(17) 0.0174(6) Uani 1 1 d . . . . .
C29 C -0.00981(18) -0.06949(19) 0.06960(17) 0.0153(5) Uani 1 1 d . . . . .
C30 C -0.12428(18) 0.00976(19) 0.14473(18) 0.0175(6) Uani 1 1 d . . . . .
C31 C -0.2148(2) 0.0402(2) 0.16931(19) 0.0236(6) Uani 1 1 d . . . . .
H31A H -0.2781 0.0091 0.1238 0.028 Uiso 1 1 calc R U . . .
C32 C -0.20668(19) 0.1190(2) 0.26472(19) 0.0231(6) Uani 1 1 d . . . . .
H32A H -0.2665 0.1436 0.2852 0.028 Uiso 1 1 calc R U . . .
C33 C -0.11368(19) 0.1640(2) 0.33218(18) 0.0207(6) Uani 1 1 d . . . . .
C34 C -0.02371(19) 0.13198(19) 0.30380(17) 0.0187(6) Uani 1 1 d . . . . .
H34A H 0.0402 0.1633 0.3483 0.022 Uiso 1 1 calc R U . . .
C35 C -0.03127(18) 0.05263(19) 0.20801(17) 0.0161(5) Uani 1 1 d . . . . .
C36 C -0.1093(2) 0.2485(2) 0.43566(19) 0.0278(7) Uani 1 1 d . . . . .
H36A H -0.1602 0.2214 0.4641 0.042 Uiso 1 1 calc R U . . .
H36B H -0.1234 0.3178 0.4345 0.042 Uiso 1 1 calc R U . . .
H36C H -0.0413 0.2614 0.4757 0.042 Uiso 1 1 calc R U . . .
C37 C 0.19168(19) 0.1236(2) 0.43255(18) 0.0193(6) Uani 1 1 d . . . . .
C38 C 0.1967(2) 0.2238(2) 0.50993(19) 0.0269(7) Uani 1 1 d . . . . .
H38A H 0.2191 0.2892 0.5038 0.032 Uiso 1 1 calc R U . . .
C39 C 0.1693(2) 0.2327(2) 0.59948(19) 0.0306(7) Uani 1 1 d . . . . .
C40 C 0.1733(3) 0.3352(3) 0.6781(2) 0.0545(11) Uani 1 1 d . . . . .
H40A H 0.1937 0.4012 0.6721 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1477(3) 0.3410(3) 0.7639(2) 0.0661(12) Uani 1 1 d . . . . .
H41A H 0.1509 0.4112 0.8169 0.079 Uiso 1 1 calc DR U . . .
C42 C 0.1171(3) 0.2452(3) 0.7743(2) 0.0517(10) Uani 1 1 d . . . . .
H42A H 0.1002 0.2509 0.8345 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1112(2) 0.1440(2) 0.6994(2) 0.0322(7) Uani 1 1 d . . . . .
H43A H 0.0906 0.0792 0.7071 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1364(2) 0.1357(2) 0.60883(19) 0.0254(7) Uani 1 1 d . . . . .
C45 C 0.13146(19) 0.0334(2) 0.53020(18) 0.0203(6) Uani 1 1 d . . . . .
H45A H 0.1095 -0.0322 0.5362 0.024 Uiso 1 1 calc R U . . .
C46 C 0.15821(18) 0.0258(2) 0.44278(17) 0.0182(6) Uani 1 1 d . . . . .
C47 C 0.15211(18) -0.0813(2) 0.36340(18) 0.0186(6) Uani 1 1 d . . . . .
C48 C 0.1275(2) -0.2606(2) 0.2980(2) 0.0332(8) Uani 1 1 d . . . . .
C49 C 0.1045(3) -0.3696(3) 0.2798(2) 0.0589(11) Uani 1 1 d . . . . .
H49A H 0.0855 -0.3915 0.3277 0.071 Uiso 1 1 calc R U . . .
C50 C 0.1107(4) -0.4444(3) 0.1879(3) 0.0637(12) Uani 1 1 d . . . . .
H50A H 0.0946 -0.5210 0.1712 0.076 Uiso 1 1 calc R U . . .
C51 C 0.1399(3) -0.4125(3) 0.1177(2) 0.0559(11) Uani 1 1 d . . . . .
C52 C 0.1636(2) -0.3016(2) 0.1388(2) 0.0349(8) Uani 1 1 d . . . . .
H52A H 0.1846 -0.2791 0.0918 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1554(2) -0.2253(2) 0.23041(19) 0.0246(7) Uani 1 1 d . . . . .
C54 C 0.1457(4) -0.4999(3) 0.0170(3) 0.0804(15) Uani 1 1 d . . . . .
H54A H 0.0998 -0.5684 0.0020 0.121 Uiso 1 1 calc R U . . .
H54B H 0.2156 -0.5136 0.0172 0.121 Uiso 1 1 calc R U . . .
H54C H 0.1253 -0.4738 -0.0332 0.121 Uiso 1 1 calc R U . . .
O1S O 0.3514(5) 0.5425(6) 0.7567(6) 0.1151(16) Uani 0.5 1 d D . P A 1
O2S O 0.5423(6) 0.4315(6) 0.7670(6) 0.1151(16) Uani 0.5 1 d D . P A 1
C1S C 0.3480(7) 0.5255(11) 0.8621(7) 0.138(3) Uani 0.5 1 d D U P A 1
H1SA H 0.3191 0.4486 0.8444 0.208 Uiso 0.5 1 calc DR U P A 1
H1SB H 0.3058 0.5745 0.9007 0.208 Uiso 0.5 1 calc R U P A 1
H1SC H 0.4173 0.5438 0.9013 0.208 Uiso 0.5 1 calc R U P A 1
C2S C 0.4255(7) 0.5700(8) 0.7178(10) 0.146(4) Uani 0.5 1 d D U P A 1
H2SA H 0.4560 0.6493 0.7548 0.175 Uiso 0.5 1 calc R U P A 1
H2SB H 0.4008 0.5529 0.6477 0.175 Uiso 0.5 1 calc R U P A 1
C3S C 0.5047(4) 0.4934(5) 0.7293(5) 0.101(2) Uani 0.5 1 d D U P A 1
H3SA H 0.4952 0.4416 0.6588 0.121 Uiso 0.5 1 calc R U P A 1
H3SB H 0.5683 0.5450 0.7419 0.121 Uiso 0.5 1 calc R U P A 1
C4S C 0.6418(6) 0.4437(8) 0.7898(8) 0.115(3) Uani 0.5 1 d D U P A 1
H4SA H 0.6607 0.3747 0.7877 0.173 Uiso 0.5 1 calc R U P A 1
H4SB H 0.6671 0.5032 0.8564 0.173 Uiso 0.5 1 calc R U P A 1
H4SC H 0.6720 0.4623 0.7425 0.173 Uiso 0.5 1 calc R U P A 1
O1S' O 0.3114(5) 0.4472(5) 0.4653(6) 0.1151(16) Uani 0.5 1 d D . P B 2
C1S' C 0.3292(10) 0.5965(11) 0.5956(6) 0.138(3) Uani 0.5 1 d D . P B 2
H1SD H 0.3743 0.6680 0.6353 0.208 Uiso 0.5 1 calc R U P B 2
H1SE H 0.3526 0.5411 0.6155 0.208 Uiso 0.5 1 calc R U P B 2
H1SF H 0.2596 0.6031 0.6057 0.208 Uiso 0.5 1 calc R U P B 2
C2S' C 0.3307(10) 0.5624(6) 0.4899(6) 0.146(4) Uani 0.5 1 d D . P B 2
H2SC H 0.2758 0.5855 0.4560 0.175 Uiso 0.5 1 calc R U P B 2
H2SD H 0.3975 0.5870 0.4790 0.175 Uiso 0.5 1 calc R U P B 2
C3S' C 0.3732(5) 0.3689(6) 0.4124(6) 0.101(2) Uani 0.5 1 d D . P B 2
H3SC H 0.3617 0.3609 0.3439 0.121 Uiso 0.5 1 calc R U P B 2
H3SD H 0.3462 0.2963 0.4092 0.121 Uiso 0.5 1 calc R U P B 2
C4S' C 0.4876(6) 0.3923(9) 0.4508(8) 0.115(3) Uani 0.5 1 d D . P B 2
H4SD H 0.5186 0.3360 0.4043 0.173 Uiso 0.5 1 calc R U P B 2
H4SE H 0.5016 0.3905 0.5151 0.173 Uiso 0.5 1 calc R U P B 2
H4SF H 0.5163 0.4654 0.4577 0.173 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 1.9810(19) . ?
Sc1 O5 1.9837(16) . ?
Sc1 O3 2.0024(16) . ?
Sc1 N1 2.292(2) . ?
Sc1 N2 2.299(2) . ?
Sc1 N3 2.339(2) . ?
O1 C1 1.324(3) . ?
O2 C11 1.370(3) . ?
O2 C12 1.374(4) . ?
O3 C19 1.322(3) . ?
O4 C29 1.354(3) . ?
O4 C30 1.373(3) . ?
O5 C37 1.320(3) . ?
O6 C47 1.359(3) . ?
O6 C48 1.374(3) . ?
N1 C11 1.315(3) . ?
N1 C17 1.401(3) . ?
N2 C29 1.310(3) . ?
N2 C35 1.409(3) . ?
N3 C47 1.321(3) . ?
N3 C53 1.403(3) . ?
C1 C2 1.370(4) . ?
C1 C10 1.444(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.414(4) . ?
C3 C8 1.429(4) . ?
C4 C5 1.358(4) . ?
C5 C6 1.399(5) . ?
C6 C7 1.353(5) . ?
C7 C8 1.419(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.439(4) . ?
C12 C13 1.376(4) . ?
C12 C17 1.387(4) . ?
C13 C14 1.379(5) . ?
C14 C15 1.412(4) . ?
C15 C16 1.392(4) . ?
C15 C18 1.490(4) . ?
C16 C17 1.394(4) . ?
C19 C20 1.383(3) . ?
C19 C28 1.430(4) . ?
C20 C21 1.418(3) . ?
C21 C22 1.411(3) . ?
C21 C26 1.419(4) . ?
C22 C23 1.368(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.358(4) . ?
C25 C26 1.413(3) . ?
C26 C27 1.401(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.452(3) . ?
C30 C35 1.371(3) . ?
C30 C31 1.381(4) . ?
C31 C32 1.382(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.397(4) . ?
C33 C36 1.504(3) . ?
C34 C35 1.389(3) . ?
C37 C38 1.366(3) . ?
C37 C46 1.429(4) . ?
C38 C39 1.424(4) . ?
C39 C40 1.397(4) . ?
C39 C44 1.411(4) . ?
C40 C41 1.370(5) . ?
C41 C42 1.397(5) . ?
C42 C43 1.356(4) . ?
C43 C44 1.429(4) . ?
C44 C45 1.392(3) . ?
C45 C46 1.394(4) . ?
C46 C47 1.437(3) . ?
C48 C49 1.373(4) . ?
C48 C53 1.380(4) . ?
C49 C50 1.368(4) . ?
C50 C51 1.395(5) . ?
C51 C52 1.388(4) . ?
C51 C54 1.519(4) . ?
C52 C53 1.379(4) . ?
O1S C2S 1.329(15) . ?
O1S C1S 1.717(13) . ?
O2S C3S 1.297(10) . ?
O2S C4S 1.314(10) . ?
C2S C3S 1.600(8) . ?
O1S' C2S' 1.427(8) . ?
O1S' C3S' 1.460(7) . ?
C1S' C2S' 1.483(8) . ?
C3S' C4S' 1.520(8) . ?

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 96.00(7) . . ?
O1 Sc1 O3 96.67(7) . . ?
O5 Sc1 O3 166.90(8) . . ?
O1 Sc1 N1 80.79(8) . . ?
O5 Sc1 N1 94.87(7) . . ?
O3 Sc1 N1 90.45(7) . . ?
O1 Sc1 N2 99.77(7) . . ?
O5 Sc1 N2 93.94(7) . . ?
O3 Sc1 N2 80.62(7) . . ?
N1 Sc1 N2 171.06(7) . . ?
O1 Sc1 N3 171.76(7) . . ?
O5 Sc1 N3 78.31(7) . . ?
O3 Sc1 N3 89.42(7) . . ?
N1 Sc1 N3 93.67(8) . . ?
N2 Sc1 N3 86.66(7) . . ?
C1 O1 Sc1 136.96(16) . . ?
C11 O2 C12 105.7(2) . . ?
C19 O3 Sc1 142.31(16) . . ?
C29 O4 C30 104.97(17) . . ?
C37 O5 Sc1 145.50(16) . . ?
C47 O6 C48 105.2(2) . . ?
C11 N1 C17 105.6(2) . . ?
C11 N1 Sc1 121.41(18) . . ?
C17 N1 Sc1 132.78(17) . . ?
C29 N2 C35 104.88(19) . . ?
C29 N2 Sc1 124.22(16) . . ?
C35 N2 Sc1 130.82(14) . . ?
C47 N3 C53 105.1(2) . . ?
C47 N3 Sc1 124.51(16) . . ?
C53 N3 Sc1 130.36(17) . . ?
O1 C1 C2 122.1(2) . . ?
O1 C1 C10 119.8(2) . . ?
C2 C1 C10 118.1(2) . . ?
C1 C2 C3 122.8(3) . . ?
C2 C3 C4 123.0(3) . . ?
C2 C3 C8 118.8(3) . . ?
C4 C3 C8 118.2(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 120.7(3) . . ?
C7 C6 C5 120.0(3) . . ?
C6 C7 C8 121.6(3) . . ?
C9 C8 C7 123.1(3) . . ?
C9 C8 C3 118.6(3) . . ?
C7 C8 C3 118.3(3) . . ?
C8 C9 C10 122.4(3) . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 C1 119.3(3) . . ?
C11 C10 C1 120.8(2) . . ?
N1 C11 O2 113.0(2) . . ?
N1 C11 C10 130.7(2) . . ?
O2 C11 C10 116.3(2) . . ?
O2 C12 C13 128.6(3) . . ?
O2 C12 C17 107.6(2) . . ?
C13 C12 C17 123.8(3) . . ?
C12 C13 C14 115.7(3) . . ?
C13 C14 C15 123.1(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C18 120.4(3) . . ?
C14 C15 C18 120.4(3) . . ?
C15 C16 C17 118.5(3) . . ?
C12 C17 C16 119.7(3) . . ?
C12 C17 N1 108.1(2) . . ?
C16 C17 N1 132.2(2) . . ?
O3 C19 C20 121.3(2) . . ?
O3 C19 C28 120.6(2) . . ?
C20 C19 C28 118.1(2) . . ?
C19 C20 C21 122.0(2) . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 C26 119.0(2) . . ?
C20 C21 C26 119.2(2) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C24 121.0(2) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C27 C26 C25 122.4(2) . . ?
C27 C26 C21 118.4(2) . . ?
C25 C26 C21 119.2(2) . . ?
C28 C27 C26 122.1(2) . . ?
C27 C28 C19 120.2(2) . . ?
C27 C28 C29 118.8(2) . . ?
C19 C28 C29 121.1(2) . . ?
N2 C29 O4 114.0(2) . . ?
N2 C29 C28 130.6(2) . . ?
O4 C29 C28 115.40(19) . . ?
C35 C30 O4 108.5(2) . . ?
C35 C30 C31 124.2(2) . . ?
O4 C30 C31 127.3(2) . . ?
C30 C31 C32 115.3(2) . . ?
C31 C32 C33 122.4(2) . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 C36 119.3(2) . . ?
C32 C33 C36 120.3(2) . . ?
C35 C34 C33 117.5(2) . . ?
C30 C35 C34 120.1(2) . . ?
C30 C35 N2 107.71(19) . . ?
C34 C35 N2 132.1(2) . . ?
O5 C37 C38 121.2(2) . . ?
O5 C37 C46 120.2(2) . . ?
C38 C37 C46 118.6(2) . . ?
C37 C38 C39 121.8(3) . . ?
C40 C39 C44 119.1(3) . . ?
C40 C39 C38 121.7(3) . . ?
C44 C39 C38 119.2(2) . . ?
C41 C40 C39 120.3(3) . . ?
C40 C41 C42 120.9(3) . . ?
C43 C42 C41 120.7(3) . . ?
C42 C43 C44 119.5(3) . . ?
C45 C44 C39 119.1(3) . . ?
C45 C44 C43 121.3(3) . . ?
C39 C44 C43 119.5(2) . . ?
C44 C45 C46 121.1(3) . . ?
C45 C46 C37 120.2(2) . . ?
C45 C46 C47 119.3(2) . . ?
C37 C46 C47 120.5(2) . . ?
N3 C47 O6 113.5(2) . . ?
N3 C47 C46 130.5(2) . . ?
O6 C47 C46 115.9(2) . . ?
C49 C48 O6 127.7(3) . . ?
C49 C48 C53 124.1(3) . . ?
O6 C48 C53 108.3(2) . . ?
C50 C49 C48 115.4(3) . . ?
C49 C50 C51 122.4(3) . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 C54 119.5(3) . . ?
C50 C51 C54 119.8(3) . . ?
C53 C52 C51 117.5(3) . . ?
C52 C53 C48 119.9(3) . . ?
C52 C53 N3 132.2(3) . . ?
C48 C53 N3 107.9(2) . . ?
C2S O1S C1S 134.2(8) . . ?
C3S O2S C4S 117.7(8) . . ?
O1S C2S C3S 101.8(8) . . ?
O2S C3S C2S 153.2(8) . . ?
C2S' O1S' C3S' 124.1(8) . . ?
O1S' C2S' C1S' 93.9(8) . . ?
O1S' C3S' C4S' 119.4(7) . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 993405'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_scnpoon2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 N3 O8 Sc'
_chemical_formula_weight         957.94

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4280(6)
_cell_length_b                   14.9217(8)
_cell_length_c                   15.1759(8)
_cell_angle_alpha                110.8230(10)
_cell_angle_beta                 95.9800(10)
_cell_angle_gamma                98.0480(10)
_cell_volume                     2361.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9536
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20471
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9210
_reflns_number_gt                7238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1003P)²+0.9097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9210
_refine_ls_number_parameters     642
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc -0.44103(3) -0.19026(2) 0.19476(2) 0.01805(8) Uani 1 1 d . . .
O1 O -0.39361(11) -0.28395(9) 0.24988(9) 0.0239(3) Uani 1 1 d . . .
O2 O -0.56884(11) -0.13888(9) 0.47346(8) 0.0233(3) Uani 1 1 d . . .
O3 O -0.29735(11) -0.08119(9) 0.25306(8) 0.0218(3) Uani 1 1 d . . .
O4 O -0.16141(11) -0.23046(9) 0.00659(9) 0.0258(3) Uani 1 1 d . . .
O5 O -0.58337(11) -0.27810(8) 0.10265(9) 0.0219(3) Uani 1 1 d . . .
O6 O -0.63896(11) -0.03466(8) 0.03773(9) 0.0227(3) Uani 1 1 d . . .
N1 N -0.53639(13) -0.14907(10) 0.32739(10) 0.0199(3) Uani 1 1 d . . .
N2 N -0.32041(13) -0.23477(10) 0.08066(10) 0.0191(3) Uani 1 1 d . . .
N3 N -0.52433(13) -0.08263(10) 0.13554(10) 0.0197(3) Uani 1 1 d . . .
C1 C -0.39322(16) -0.30744(12) 0.32571(13) 0.0219(4) Uani 1 1 d . . .
C2 C -0.33440(17) -0.38008(13) 0.33464(14) 0.0253(4) Uani 1 1 d . . .
H2A H -0.2930 -0.4128 0.2852 0.030 Uiso 1 1 calc R . .
C3 C -0.33454(16) -0.40642(13) 0.41517(14) 0.0256(4) Uani 1 1 d . . .
C4 C -0.27485(19) -0.48047(14) 0.42582(15) 0.0332(5) Uani 1 1 d . . .
H4A H -0.2304 -0.5125 0.3785 0.040 Uiso 1 1 calc R . .
C5 C -0.2810(2) -0.50578(14) 0.50325(16) 0.0396(6) Uani 1 1 d . . .
H5A H -0.2410 -0.5557 0.5089 0.048 Uiso 1 1 calc R . .
C6 C -0.3454(2) -0.45947(14) 0.57531(15) 0.0360(5) Uani 1 1 d . . .
H6A H -0.3497 -0.4790 0.6282 0.043 Uiso 1 1 calc R . .
C7 C -0.40141(18) -0.38672(14) 0.56887(14) 0.0313(5) Uani 1 1 d . . .
H7A H -0.4440 -0.3551 0.6179 0.038 Uiso 1 1 calc R . .
C8 C -0.39665(17) -0.35782(13) 0.48934(13) 0.0249(4) Uani 1 1 d . . .
C9 C -0.45276(16) -0.28316(13) 0.48127(13) 0.0234(4) Uani 1 1 d . . .
H9A H -0.4919 -0.2488 0.5315 0.028 Uiso 1 1 calc R . .
C10 C -0.45286(16) -0.25767(12) 0.40176(12) 0.0212(4) Uani 1 1 d . . .
C11 C -0.51624(15) -0.18163(12) 0.39620(12) 0.0198(4) Uani 1 1 d . . .
C12 C -0.62802(16) -0.07444(12) 0.45055(12) 0.0211(4) Uani 1 1 d . . .
C13 C -0.69546(16) -0.01371(13) 0.50606(13) 0.0244(4) Uani 1 1 d . . .
H13A H -0.7030 -0.0107 0.5688 0.029 Uiso 1 1 calc R . .
C14 C -0.75128(16) 0.04231(13) 0.46602(13) 0.0246(4) Uani 1 1 d . . .
C15 C -0.73642(17) 0.03581(13) 0.37230(13) 0.0247(4) Uani 1 1 d . . .
H15A H -0.7760 0.0741 0.3451 0.030 Uiso 1 1 calc R . .
C16 C -0.66679(16) -0.02402(13) 0.31931(13) 0.0232(4) Uani 1 1 d . . .
H16A H -0.6575 -0.0268 0.2570 0.028 Uiso 1 1 calc R . .
C17 C -0.61063(15) -0.08010(12) 0.36001(12) 0.0207(4) Uani 1 1 d . . .
C18 C -0.82962(18) 0.10783(15) 0.51977(15) 0.0318(5) Uani 1 1 d . . .
H18A H -0.8198 0.1120 0.5861 0.048 Uiso 1 1 calc R . .
H18B H -0.9136 0.0811 0.4896 0.048 Uiso 1 1 calc R . .
H18C H -0.8067 0.1732 0.5187 0.048 Uiso 1 1 calc R . .
C19 C -0.19918(15) -0.04019(12) 0.23263(12) 0.0201(4) Uani 1 1 d . . .
C20 C -0.13263(16) 0.04840(13) 0.29531(13) 0.0233(4) Uani 1 1 d . . .
H20A H -0.1575 0.0790 0.3549 0.028 Uiso 1 1 calc R . .
C21 C -0.02936(16) 0.09523(13) 0.27463(13) 0.0237(4) Uani 1 1 d . . .
C22 C 0.03632(17) 0.18782(14) 0.33926(15) 0.0283(5) Uani 1 1 d . . .
H22A H 0.0114 0.2185 0.3988 0.034 Uiso 1 1 calc R . .
C23 C 0.13450(18) 0.23294(14) 0.31680(15) 0.0322(5) Uani 1 1 d . . .
H23A H 0.1769 0.2950 0.3605 0.039 Uiso 1 1 calc R . .
C24 C 0.17366(18) 0.18800(14) 0.22897(16) 0.0338(5) Uani 1 1 d . . .
H24A H 0.2420 0.2202 0.2140 0.041 Uiso 1 1 calc R . .
C25 C 0.11394(18) 0.09870(15) 0.16559(15) 0.0322(5) Uani 1 1 d . . .
H25A H 0.1416 0.0688 0.1071 0.039 Uiso 1 1 calc R . .
C26 C 0.01013(16) 0.04997(13) 0.18655(13) 0.0244(4) Uani 1 1 d . . .
C27 C -0.05496(17) -0.04197(13) 0.12393(13) 0.0255(4) Uani 1 1 d . . .
H27A H -0.0283 -0.0741 0.0656 0.031 Uiso 1 1 calc R . .
C28 C -0.15649(16) -0.08676(12) 0.14481(12) 0.0211(4) Uani 1 1 d . . .
C29 C -0.21807(16) -0.18362(12) 0.07945(12) 0.0207(4) Uani 1 1 d . . .
C30 C -0.23435(17) -0.32096(13) -0.04114(13) 0.0245(4) Uani 1 1 d . . .
C31 C -0.21486(18) -0.39756(14) -0.11879(14) 0.0291(5) Uani 1 1 d . . .
H31A H -0.1457 -0.3930 -0.1478 0.035 Uiso 1 1 calc R . .
C32 C -0.30304(18) -0.48183(13) -0.15169(13) 0.0255(4) Uani 1 1 d . . .
C33 C -0.40498(17) -0.48531(12) -0.10841(12) 0.0234(4) Uani 1 1 d . . .
H33A H -0.4651 -0.5429 -0.1340 0.028 Uiso 1 1 calc R . .
C34 C -0.42168(17) -0.40832(12) -0.02991(13) 0.0230(4) Uani 1 1 d . . .
H34A H -0.4905 -0.4124 -0.0004 0.028 Uiso 1 1 calc R . .
C35 C -0.33287(16) -0.32446(12) 0.00384(12) 0.0212(4) Uani 1 1 d . . .
C36 C -0.28923(19) -0.57167(14) -0.23421(14) 0.0322(5) Uani 1 1 d . . .
H36A H -0.2110 -0.5600 -0.2533 0.048 Uiso 1 1 calc R . .
H36B H -0.3529 -0.5855 -0.2884 0.048 Uiso 1 1 calc R . .
H36C H -0.2949 -0.6276 -0.2143 0.048 Uiso 1 1 calc R . .
C37 C -0.66159(16) -0.28889(13) 0.02732(13) 0.0218(4) Uani 1 1 d . . .
C38 C -0.72960(16) -0.37963(13) -0.02952(13) 0.0242(4) Uani 1 1 d . . .
H38A H -0.7206 -0.4343 -0.0130 0.029 Uiso 1 1 calc R . .
C39 C -0.81183(16) -0.39319(13) -0.11125(13) 0.0253(4) Uani 1 1 d . . .
C40 C -0.88007(17) -0.48630(15) -0.17067(15) 0.0306(5) Uani 1 1 d . . .
H40A H -0.8718 -0.5417 -0.1552 0.037 Uiso 1 1 calc R . .
C41 C -0.95811(18) -0.49689(16) -0.25051(15) 0.0357(6) Uani 1 1 d . . .
H41A H -1.0031 -0.5597 -0.2900 0.043 Uiso 1 1 calc R . .
C42 C -0.97217(18) -0.41591(16) -0.27446(15) 0.0368(6) Uani 1 1 d . . .
H42A H -1.0266 -0.4245 -0.3299 0.044 Uiso 1 1 calc R . .
C43 C -0.90821(18) -0.32467(15) -0.21867(14) 0.0317(5) Uani 1 1 d . . .
H43A H -0.9184 -0.2705 -0.2357 0.038 Uiso 1 1 calc R . .
C44 C -0.82669(16) -0.31083(14) -0.13544(13) 0.0259(4) Uani 1 1 d . . .
C45 C -0.75987(16) -0.21860(14) -0.07679(13) 0.0250(4) Uani 1 1 d . . .
H45A H -0.7705 -0.1634 -0.0919 0.030 Uiso 1 1 calc R . .
C46 C -0.67846(15) -0.20628(13) 0.00297(12) 0.0205(4) Uani 1 1 d . . .
C47 C -0.60975(15) -0.11000(12) 0.06123(12) 0.0200(4) Uani 1 1 d . . .
C48 C -0.56502(16) 0.04854(12) 0.10455(12) 0.0207(4) Uani 1 1 d . . .
C49 C -0.56262(16) 0.14398(13) 0.11312(13) 0.0232(4) Uani 1 1 d . . .
H49A H -0.6126 0.1601 0.0691 0.028 Uiso 1 1 calc R . .
C50 C -0.48322(16) 0.21551(13) 0.18951(13) 0.0232(4) Uani 1 1 d . . .
C51 C -0.41280(17) 0.18796(13) 0.25364(13) 0.0237(4) Uani 1 1 d . . .
H51A H -0.3601 0.2377 0.3061 0.028 Uiso 1 1 calc R . .
C52 C -0.41674(16) 0.09132(13) 0.24384(13) 0.0230(4) Uani 1 1 d . . .
H52A H -0.3688 0.0746 0.2884 0.028 Uiso 1 1 calc R . .
C53 C -0.49426(15) 0.02004(12) 0.16556(12) 0.0196(4) Uani 1 1 d . . .
C54 C -0.47270(18) 0.32152(13) 0.20328(14) 0.0272(4) Uani 1 1 d . . .
H54A H -0.5528 0.3378 0.2004 0.041 Uiso 1 1 calc R . .
H54B H -0.4341 0.3334 0.1527 0.041 Uiso 1 1 calc R . .
H54C H -0.4243 0.3623 0.2657 0.041 Uiso 1 1 calc R . .
O1S O -0.13820(18) -0.73725(12) -0.35299(12) 0.0563(5) Uani 1 1 d DU . .
O2S O 0.02621(18) -0.72202(17) -0.18367(16) 0.0538(6) Uani 0.796(3) 1 d PD A 1
O2S' O -0.0677(6) -0.7635(5) -0.1954(5) 0.0538(6) Uani 0.204(3) 1 d PD A 2
C1S C -0.1711(3) -0.7197(2) -0.43931(19) 0.0640(9) Uani 1 1 d D . .
H1SA H -0.2379 -0.6844 -0.4321 0.096 Uiso 1 1 calc R . .
H1SB H -0.1955 -0.7822 -0.4936 0.096 Uiso 1 1 calc R . .
H1SC H -0.1023 -0.6805 -0.4506 0.096 Uiso 1 1 calc R . .
C2S C -0.0462(3) -0.7841(2) -0.3577(2) 0.0738(10) Uani 1 1 d DU A .
H2SA H 0.0254 -0.7429 -0.3645 0.089 Uiso 1 1 calc R . .
H2SB H -0.0657 -0.8454 -0.4151 0.089 Uiso 1 1 calc R . .
C3S C -0.0194(3) -0.8067(2) -0.2746(2) 0.0734(10) Uani 1 1 d D . .
H3SA H 0.0410 -0.8493 -0.2861 0.088 Uiso 0.796(3) 1 calc PR A 1
H3SB H -0.0930 -0.8447 -0.2666 0.088 Uiso 0.796(3) 1 calc PR A 1
H3SC H -0.0440 -0.8782 -0.2940 0.088 Uiso 0.204(3) 1 calc PR A 2
H3SD H 0.0688 -0.7909 -0.2553 0.088 Uiso 0.204(3) 1 calc PR A 2
C4S C -0.0579(3) -0.6967(3) -0.1224(3) 0.0620(9) Uani 0.796(3) 1 d PD A 1
H4SA H -0.0213 -0.6381 -0.0662 0.093 Uiso 0.796(3) 1 calc PR A 1
H4SB H -0.0838 -0.7507 -0.1021 0.093 Uiso 0.796(3) 1 calc PR A 1
H4SC H -0.1273 -0.6836 -0.1562 0.093 Uiso 0.796(3) 1 calc PR A 1
C4S' C 0.0199(11) -0.6765(8) -0.1380(10) 0.0620(9) Uani 0.204(3) 1 d PD A 2
H4SD H -0.0168 -0.6332 -0.0881 0.093 Uiso 0.204(3) 1 calc PR A 2
H4SE H 0.0475 -0.6425 -0.1789 0.093 Uiso 0.204(3) 1 calc PR A 2
H4SF H 0.0881 -0.6948 -0.1083 0.093 Uiso 0.204(3) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 1.9741(14) . ?
Sc1 O5 1.9862(12) . ?
Sc1 O3 2.0132(12) . ?
Sc1 N2 2.2969(15) . ?
Sc1 N1 2.3198(15) . ?
Sc1 N3 2.3600(16) . ?
O1 C1 1.317(2) . ?
O2 C11 1.366(2) . ?
O2 C12 1.369(2) . ?
O3 C19 1.321(2) . ?
O4 C29 1.363(2) . ?
O4 C30 1.381(2) . ?
O5 C37 1.322(2) . ?
O6 C47 1.367(2) . ?
O6 C48 1.3843(19) . ?
N1 C11 1.312(2) . ?
N1 C17 1.412(2) . ?
N2 C29 1.310(2) . ?
N2 C35 1.405(2) . ?
N3 C47 1.313(2) . ?
N3 C53 1.413(2) . ?
C1 C2 1.391(3) . ?
C1 C10 1.430(3) . ?
C2 C3 1.411(3) . ?
C3 C4 1.424(3) . ?
C3 C8 1.424(3) . ?
C4 C5 1.361(3) . ?
C5 C6 1.410(3) . ?
C6 C7 1.362(3) . ?
C7 C8 1.422(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.451(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.383(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.421(3) . ?
C14 C18 1.501(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.389(3) . ?
C19 C20 1.380(2) . ?
C19 C28 1.438(2) . ?
C20 C21 1.408(3) . ?
C21 C26 1.420(3) . ?
C21 C22 1.424(2) . ?
C22 C23 1.364(3) . ?
C23 C24 1.414(3) . ?
C24 C25 1.365(3) . ?
C25 C26 1.428(3) . ?
C26 C27 1.407(2) . ?
C27 C28 1.380(3) . ?
C28 C29 1.456(2) . ?
C30 C35 1.380(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.399(3) . ?
C32 C36 1.516(3) . ?
C33 C34 1.383(2) . ?
C34 C35 1.392(2) . ?
C37 C38 1.384(2) . ?
C37 C46 1.438(3) . ?
C38 C39 1.410(3) . ?
C39 C40 1.418(2) . ?
C39 C44 1.428(3) . ?
C40 C41 1.374(3) . ?
C41 C42 1.404(3) . ?
C42 C43 1.370(3) . ?
C43 C44 1.422(3) . ?
C44 C45 1.401(2) . ?
C45 C46 1.387(3) . ?
C46 C47 1.449(2) . ?
C48 C49 1.379(3) . ?
C48 C53 1.383(3) . ?
C49 C50 1.392(2) . ?
C50 C51 1.406(3) . ?
C50 C54 1.506(3) . ?
C51 C52 1.390(3) . ?
C52 C53 1.395(2) . ?
O1S C2S 1.335(3) . ?
O1S C1S 1.448(3) . ?
O2S C4S 1.403(4) . ?
O2S C3S 1.482(3) . ?
O2S' C3S 1.361(7) . ?
O2S' C4S' 1.448(9) . ?
C2S C3S 1.433(5) . ?

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 97.64(5) . . ?
O1 Sc1 O3 99.92(5) . . ?
O5 Sc1 O3 160.07(6) . . ?
O1 Sc1 N2 91.75(5) . . ?
O5 Sc1 N2 90.99(5) . . ?
O3 Sc1 N2 79.17(5) . . ?
O1 Sc1 N1 80.28(5) . . ?
O5 Sc1 N1 95.99(5) . . ?
O3 Sc1 N1 96.18(5) . . ?
N2 Sc1 N1 170.02(5) . . ?
O1 Sc1 N3 171.85(5) . . ?
O5 Sc1 N3 77.94(5) . . ?
O3 Sc1 N3 85.66(5) . . ?
N2 Sc1 N3 95.16(5) . . ?
N1 Sc1 N3 93.27(5) . . ?
C1 O1 Sc1 143.65(11) . . ?
C11 O2 C12 105.27(14) . . ?
C19 O3 Sc1 142.30(11) . . ?
C29 O4 C30 105.03(14) . . ?
C37 O5 Sc1 144.05(12) . . ?
C47 O6 C48 105.19(13) . . ?
C11 N1 C17 105.19(15) . . ?
C11 N1 Sc1 122.79(12) . . ?
C17 N1 Sc1 131.56(12) . . ?
C29 N2 C35 105.22(14) . . ?
C29 N2 Sc1 126.22(11) . . ?
C35 N2 Sc1 128.28(12) . . ?
C47 N3 C53 104.96(15) . . ?
C47 N3 Sc1 124.67(11) . . ?
C53 N3 Sc1 130.32(11) . . ?
O1 C1 C2 121.33(17) . . ?
O1 C1 C10 120.38(17) . . ?
C2 C1 C10 118.29(18) . . ?
C1 C2 C3 121.72(18) . . ?
C2 C3 C4 122.66(19) . . ?
C2 C3 C8 119.39(17) . . ?
C4 C3 C8 117.95(19) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 C6 121.4(2) . . ?
C7 C6 C5 119.8(2) . . ?
C6 C7 C8 120.5(2) . . ?
C9 C8 C7 121.62(18) . . ?
C9 C8 C3 118.66(18) . . ?
C7 C8 C3 119.72(18) . . ?
C10 C9 C8 121.78(17) . . ?
C9 C10 C1 120.12(17) . . ?
C9 C10 C11 119.11(16) . . ?
C1 C10 C11 120.75(17) . . ?
N1 C11 O2 113.61(16) . . ?
N1 C11 C10 130.92(16) . . ?
O2 C11 C10 115.40(16) . . ?
O2 C12 C13 127.20(17) . . ?
O2 C12 C17 108.37(15) . . ?
C13 C12 C17 124.42(18) . . ?
C14 C13 C12 116.81(18) . . ?
C13 C14 C15 119.46(17) . . ?
C13 C14 C18 120.49(18) . . ?
C15 C14 C18 120.03(18) . . ?
C16 C15 C14 122.45(19) . . ?
C15 C16 C17 117.85(18) . . ?
C12 C17 C16 118.97(17) . . ?
C12 C17 N1 107.54(16) . . ?
C16 C17 N1 133.46(17) . . ?
O3 C19 C20 121.29(16) . . ?
O3 C19 C28 121.32(14) . . ?
C20 C19 C28 117.38(16) . . ?
C19 C20 C21 122.68(17) . . ?
C20 C21 C26 119.47(15) . . ?
C20 C21 C22 121.80(17) . . ?
C26 C21 C22 118.72(17) . . ?
C23 C22 C21 120.83(19) . . ?
C22 C23 C24 120.46(17) . . ?
C25 C24 C23 120.48(19) . . ?
C24 C25 C26 120.43(19) . . ?
C27 C26 C21 118.03(17) . . ?
C27 C26 C25 122.89(18) . . ?
C21 C26 C25 119.07(16) . . ?
C28 C27 C26 121.87(17) . . ?
C27 C28 C19 120.49(15) . . ?
C27 C28 C29 119.80(16) . . ?
C19 C28 C29 119.66(16) . . ?
N2 C29 O4 113.82(14) . . ?
N2 C29 C28 129.67(16) . . ?
O4 C29 C28 116.50(15) . . ?
C35 C30 O4 107.85(14) . . ?
C35 C30 C31 124.18(17) . . ?
O4 C30 C31 127.95(17) . . ?
C30 C31 C32 115.77(18) . . ?
C31 C32 C33 120.59(16) . . ?
C31 C32 C36 120.44(18) . . ?
C33 C32 C36 118.97(16) . . ?
C34 C33 C32 122.61(16) . . ?
C33 C34 C35 116.85(17) . . ?
C30 C35 C34 119.97(16) . . ?
C30 C35 N2 108.06(15) . . ?
C34 C35 N2 131.97(17) . . ?
O5 C37 C38 120.87(17) . . ?
O5 C37 C46 120.63(15) . . ?
C38 C37 C46 118.50(17) . . ?
C37 C38 C39 121.85(18) . . ?
C38 C39 C40 122.05(19) . . ?
C38 C39 C44 119.15(16) . . ?
C40 C39 C44 118.81(18) . . ?
C41 C40 C39 120.4(2) . . ?
C40 C41 C42 120.73(18) . . ?
C43 C42 C41 120.6(2) . . ?
C42 C43 C44 120.2(2) . . ?
C45 C44 C43 121.75(19) . . ?
C45 C44 C39 119.06(17) . . ?
C43 C44 C39 119.19(17) . . ?
C46 C45 C44 121.28(19) . . ?
C45 C46 C37 120.14(15) . . ?
C45 C46 C47 119.74(17) . . ?
C37 C46 C47 120.12(16) . . ?
N3 C47 O6 113.90(14) . . ?
N3 C47 C46 130.01(17) . . ?
O6 C47 C46 116.07(15) . . ?
C49 C48 C53 124.69(15) . . ?
C49 C48 O6 127.59(16) . . ?
C53 C48 O6 107.69(15) . . ?
C48 C49 C50 116.58(17) . . ?
C49 C50 C51 119.46(17) . . ?
C49 C50 C54 120.25(17) . . ?
C51 C50 C54 120.29(15) . . ?
C52 C51 C50 123.05(16) . . ?
C51 C52 C53 117.00(17) . . ?
C48 C53 C52 119.17(16) . . ?
C48 C53 N3 108.25(14) . . ?
C52 C53 N3 132.44(17) . . ?
C2S O1S C1S 112.4(2) . . ?
C4S O2S C3S 115.2(2) . . ?
C3S O2S' C4S' 105.0(8) . . ?
O1S C2S C3S 112.0(3) . . ?
O2S' C3S C2S 119.7(5) . . ?
O2S' C3S O2S 46.3(3) . . ?
C2S C3S O2S 116.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 993406'
