# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

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

data_PcScCl2Li(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1038111'
_audit_update_record             
;
2014-12-06 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C43 H38 Cl2 Li N8 O2 Sc'
_chemical_formula_moiety         'C43 H38 Cl2 Li N8 O2 Sc'
_chemical_formula_weight         821.61
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

#------------------------------------------------
_cell_length_a                   12.0145(7)
_cell_length_b                   13.1895(7)
_cell_length_c                   14.9239(9)
_cell_angle_alpha                64.581(4)
_cell_angle_beta                 70.692(4)
_cell_angle_gamma                88.526(4)
_cell_volume                     1997.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3696
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.98

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?

_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_T_max  0.7456

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            24074
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_theta_min         1.615
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16


#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             8793
_reflns_number_gt                3572
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0923P)²]
 where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         8793
_refine_ls_number_parameters     515
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         0.874
_refine_diff_density_min         -0.401

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.60185(8) 0.33889(7) 0.36818(7) 0.0323(3) Uani 1 1 d . U . . .
Cl1 Cl 0.51105(12) 0.41539(10) 0.22488(10) 0.0417(4) Uani 1 1 d . U . . .
Cl2 Cl 0.74090(12) 0.27137(11) 0.24231(10) 0.0445(4) Uani 1 1 d . U . . .
O1 O 0.7835(4) 0.5244(3) 0.0150(3) 0.0632(12) Uani 1 1 d . U . . .
O2 O 0.6266(4) 0.3153(3) 0.0355(3) 0.0601(11) Uani 1 1 d . U . . .
N1 N 0.4277(3) 0.2662(3) 0.4893(3) 0.0330(10) Uani 1 1 d . U . . .
N2 N 0.4537(3) 0.0691(3) 0.5781(3) 0.0330(10) Uani 1 1 d . U . . .
N3 N 0.6429(3) 0.1909(3) 0.4865(3) 0.0321(10) Uani 1 1 d . U . . .
N4 N 0.8542(3) 0.2488(3) 0.4399(3) 0.0356(10) Uani 1 1 d . U . . .
N5 N 0.7566(3) 0.4148(3) 0.3715(3) 0.0334(10) Uani 1 1 d . U . . .
N6 N 0.7291(4) 0.6126(3) 0.2962(3) 0.0373(11) Uani 1 1 d . U . . .
N7 N 0.5399(4) 0.4902(3) 0.3840(3) 0.0343(10) Uani 1 1 d . U . . .
N8 N 0.3253(4) 0.4329(3) 0.4526(3) 0.0367(10) Uani 1 1 d . U . . .
C1 C 0.3285(4) 0.3223(4) 0.4944(4) 0.0347(12) Uani 1 1 d . U . . .
C2 C 0.2208(4) 0.2389(4) 0.5585(4) 0.0357(12) Uani 1 1 d . U . . .
C3 C 0.1008(5) 0.2512(5) 0.5851(4) 0.0445(14) Uani 1 1 d . U . . .
H3 H 0.0752 0.3237 0.5610 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0198(5) 0.1526(5) 0.6485(4) 0.0506(15) Uani 1 1 d . U . . .
H4 H -0.0631 0.1576 0.6685 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0585(5) 0.0463(5) 0.6832(4) 0.0494(15) Uani 1 1 d . U . . .
H5 H 0.0013 -0.0199 0.7254 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1774(5) 0.0354(4) 0.6577(4) 0.0418(13) Uani 1 1 d . U . . .
H6 H 0.2032 -0.0370 0.6827 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2594(4) 0.1340(4) 0.5937(4) 0.0344(12) Uani 1 1 d . U . . .
C8 C 0.3886(4) 0.1522(4) 0.5526(4) 0.0312(12) Uani 1 1 d . U . . .
C9 C 0.5703(4) 0.0883(4) 0.5502(4) 0.0303(12) Uani 1 1 d . U . . .
C10 C 0.6427(4) 0.0002(4) 0.5892(4) 0.0325(12) Uani 1 1 d . U . . .
C11 C 0.6135(5) -0.1166(4) 0.6550(4) 0.0382(13) Uani 1 1 d . U . . .
H11 H 0.5341 -0.1532 0.6837 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7060(5) -0.1767(4) 0.6766(4) 0.0438(14) Uani 1 1 d . U . . .
H12 H 0.6896 -0.2565 0.7185 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8225(5) -0.1230(4) 0.6384(4) 0.0498(15) Uani 1 1 d . U . . .
H13 H 0.8833 -0.1664 0.6556 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8498(5) -0.0061(4) 0.5751(4) 0.0436(14) Uani 1 1 d . U . . .
H14 H 0.9281 0.0315 0.5500 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7585(4) 0.0535(4) 0.5501(4) 0.0322(12) Uani 1 1 d . U . . .
C16 C 0.7559(4) 0.1728(4) 0.4864(4) 0.0342(12) Uani 1 1 d . U . . .
C17 C 0.8522(4) 0.3605(4) 0.3873(4) 0.0348(12) Uani 1 1 d . U . . .
C18 C 0.9588(4) 0.4421(4) 0.3410(4) 0.0348(12) Uani 1 1 d . U . . .
C19 C 1.0754(5) 0.4312(4) 0.3360(4) 0.0409(13) Uani 1 1 d . U . . .
H19 H 1.0988 0.3588 0.3678 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1567(5) 0.5279(5) 0.2840(4) 0.0500(15) Uani 1 1 d . U . . .
H20 H 1.2372 0.5227 0.2795 0.060 Uiso 1 1 calc R U . . .
C21 C 1.1199(5) 0.6358(5) 0.2369(4) 0.0515(15) Uani 1 1 d . U . . .
H21 H 1.1770 0.7018 0.2007 0.062 Uiso 1 1 calc R U . . .
C22 C 1.0042(5) 0.6470(4) 0.2423(4) 0.0494(15) Uani 1 1 d . U . . .
H22 H 0.9805 0.7193 0.2103 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9229(5) 0.5485(4) 0.2966(4) 0.0384(13) Uani 1 1 d . U . . .
C24 C 0.7951(5) 0.5305(4) 0.3195(4) 0.0365(12) Uani 1 1 d . U . . .
C25 C 0.6110(5) 0.5936(4) 0.3280(4) 0.0358(12) Uani 1 1 d . U . . .
C26 C 0.5354(5) 0.6817(4) 0.3080(4) 0.0366(12) Uani 1 1 d . U . . .
C27 C 0.5647(5) 0.8010(4) 0.2521(4) 0.0488(15) Uani 1 1 d . U . . .
H27 H 0.6446 0.8371 0.2213 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4693(6) 0.8620(4) 0.2450(4) 0.0530(15) Uani 1 1 d . U . . .
H28 H 0.4848 0.9423 0.2075 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3531(6) 0.8105(4) 0.2904(4) 0.0522(15) Uani 1 1 d . U . . .
H29 H 0.2911 0.8560 0.2826 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3245(5) 0.6930(4) 0.3475(4) 0.0451(14) Uani 1 1 d . U . . .
H30 H 0.2443 0.6574 0.3800 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4191(5) 0.6304(4) 0.3547(4) 0.0374(12) Uani 1 1 d . U . . .
C32 C 0.4242(5) 0.5086(4) 0.4022(4) 0.0353(12) Uani 1 1 d . U . . .
C33 C 0.8408(6) 0.5748(5) -0.0979(5) 0.074(2) Uani 1 1 d . U . . .
H33A H 0.7810 0.5904 -0.1329 0.089 Uiso 1 1 calc R U . . .
H33B H 0.8929 0.5238 -0.1194 0.089 Uiso 1 1 calc R U . . .
C34 C 0.9126(7) 0.6828(6) -0.1277(5) 0.092(2) Uani 1 1 d . U . . .
H34A H 0.9854 0.7009 -0.1908 0.110 Uiso 1 1 calc R U . . .
H34B H 0.8655 0.7468 -0.1426 0.110 Uiso 1 1 calc R U . . .
C35 C 0.9427(7) 0.6587(6) -0.0334(5) 0.093(2) Uani 1 1 d . U . . .
H35A H 0.9577 0.7294 -0.0287 0.111 Uiso 1 1 calc R U . . .
H35B H 1.0139 0.6192 -0.0347 0.111 Uiso 1 1 calc R U . . .
C36 C 0.8343(6) 0.5838(5) 0.0574(5) 0.076(2) Uani 1 1 d . U . . .
H36A H 0.8566 0.5297 0.1173 0.091 Uiso 1 1 calc R U . . .
H36B H 0.7771 0.6296 0.0825 0.091 Uiso 1 1 calc R U . . .
C37 C 0.5401(7) 0.3586(6) -0.0125(6) 0.093(2) Uani 1 1 d . U . . .
H37A H 0.5740 0.4327 -0.0753 0.112 Uiso 1 1 calc R U . . .
H37B H 0.4697 0.3697 0.0385 0.112 Uiso 1 1 calc R U . . .
C38 C 0.5053(9) 0.2777(6) -0.0444(8) 0.137(4) Uani 1 1 d . U . . .
H38 H 0.4708 0.2910 -0.0966 0.164 Uiso 1 1 calc R U . . .
C39 C 0.5347(9) 0.1766(6) 0.0199(8) 0.142(4) Uani 1 1 d . U . . .
H39A H 0.5627 0.1313 -0.0197 0.170 Uiso 1 1 calc R U . . .
H39B H 0.4634 0.1323 0.0828 0.170 Uiso 1 1 calc R U . . .
C40 C 0.6315(7) 0.2004(5) 0.0550(6) 0.083(2) Uani 1 1 d . U . . .
H40A H 0.6147 0.1504 0.1312 0.099 Uiso 1 1 calc R U . . .
H40B H 0.7102 0.1903 0.0130 0.099 Uiso 1 1 calc R U . . .
C41 C 0.9628(12) -0.0394(11) -0.0082(13) 0.199(6) Uani 1 1 d . U . . .
H41A H 1.0006 -0.0381 -0.0786 0.239 Uiso 1 1 calc R U . . .
H41B H 0.9485 -0.1183 0.0479 0.239 Uiso 1 1 calc R U . . .
C42 C 0.8559(13) 0.0114(14) -0.0006(15) 0.252(8) Uani 1 1 d . U . . .
H42A H 0.8735 0.0936 -0.0491 0.302 Uiso 1 1 calc R U . . .
H42B H 0.8137 0.0007 0.0728 0.302 Uiso 1 1 calc R U . . .
C43 C 0.7783(12) -0.0523(12) -0.0340(11) 0.243(7) Uani 1 1 d . U . . .
H43A H 0.7900 -0.0077 -0.1093 0.364 Uiso 1 1 calc R U . . .
H43B H 0.6939 -0.0614 0.0086 0.364 Uiso 1 1 calc R U . . .
H43C H 0.8031 -0.1270 -0.0220 0.364 Uiso 1 1 calc R U . . .
Li1 Li 0.6770(9) 0.3874(8) 0.1038(7) 0.055(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N5 2.159(4) . ?
Sc1 N1 2.164(4) . ?
Sc1 N3 2.177(4) . ?
Sc1 N7 2.192(4) . ?
Sc1 Cl2 2.5293(17) . ?
Sc1 Cl1 2.5330(15) . ?
Sc1 Li1 3.508(10) . ?
Cl1 Li1 2.352(10) . ?
Cl2 Li1 2.341(9) . ?
O1 C33 1.431(6) . ?
O1 C36 1.447(7) . ?
O1 Li1 1.897(10) . ?
O2 C40 1.418(6) . ?
O2 C37 1.425(7) . ?
O2 Li1 1.892(10) . ?
N1 C8 1.377(5) . ?
N1 C1 1.385(6) . ?
N2 C9 1.320(6) . ?
N2 C8 1.325(6) . ?
N3 C16 1.371(6) . ?
N3 C9 1.380(5) . ?
N4 C17 1.343(6) . ?
N4 C16 1.344(6) . ?
N5 C17 1.371(6) . ?
N5 C24 1.389(6) . ?
N6 C24 1.317(6) . ?
N6 C25 1.331(6) . ?
N7 C32 1.362(6) . ?
N7 C25 1.378(5) . ?
N8 C1 1.323(6) . ?
N8 C32 1.341(6) . ?
C1 C2 1.466(6) . ?
C2 C7 1.381(6) . ?
C2 C3 1.389(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.451(6) . ?
C9 C10 1.465(6) . ?
C10 C15 1.390(6) . ?
C10 C11 1.400(6) . ?
C11 C12 1.393(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.454(6) . ?
C17 C18 1.457(6) . ?
C18 C19 1.385(7) . ?
C18 C23 1.398(6) . ?
C19 C20 1.377(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.425(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.461(7) . ?
C25 C26 1.446(7) . ?
C26 C31 1.376(7) . ?
C26 C27 1.416(6) . ?
C27 C28 1.390(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.460(6) . ?
C33 C34 1.495(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.468(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.460(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.387(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.513(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.427(16) . ?
C41 C41 1.53(2) 2_755 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.592(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Sc1 N1 130.40(15) . . ?
N5 Sc1 N3 80.41(14) . . ?
N1 Sc1 N3 78.28(14) . . ?
N5 Sc1 N7 78.08(15) . . ?
N1 Sc1 N7 79.98(15) . . ?
N3 Sc1 N7 126.87(15) . . ?
N5 Sc1 Cl2 88.23(12) . . ?
N1 Sc1 Cl2 131.86(12) . . ?
N3 Sc1 Cl2 82.53(11) . . ?
N7 Sc1 Cl2 143.70(11) . . ?
N5 Sc1 Cl1 127.58(11) . . ?
N1 Sc1 Cl1 90.91(11) . . ?
N3 Sc1 Cl1 147.43(11) . . ?
N7 Sc1 Cl1 80.07(11) . . ?
Cl2 Sc1 Cl1 82.24(5) . . ?
N5 Sc1 Li1 104.65(19) . . ?
N1 Sc1 Li1 124.55(19) . . ?
N3 Sc1 Li1 122.8(2) . . ?
N7 Sc1 Li1 109.50(19) . . ?
Cl2 Sc1 Li1 41.82(17) . . ?
Cl1 Sc1 Li1 42.09(17) . . ?
Li1 Cl1 Sc1 91.7(2) . . ?
Li1 Cl2 Sc1 92.1(3) . . ?
C33 O1 C36 109.2(4) . . ?
C33 O1 Li1 127.9(5) . . ?
C36 O1 Li1 122.1(4) . . ?
C40 O2 C37 109.4(5) . . ?
C40 O2 Li1 126.5(5) . . ?
C37 O2 Li1 120.5(5) . . ?
C8 N1 C1 107.6(4) . . ?
C8 N1 Sc1 125.6(3) . . ?
C1 N1 Sc1 124.3(3) . . ?
C9 N2 C8 122.2(4) . . ?
C16 N3 C9 107.6(4) . . ?
C16 N3 Sc1 124.1(3) . . ?
C9 N3 Sc1 125.4(3) . . ?
C17 N4 C16 122.2(4) . . ?
C17 N5 C24 107.6(4) . . ?
C17 N5 Sc1 124.5(3) . . ?
C24 N5 Sc1 123.7(3) . . ?
C24 N6 C25 122.8(4) . . ?
C32 N7 C25 108.5(4) . . ?
C32 N7 Sc1 122.1(3) . . ?
C25 N7 Sc1 122.0(3) . . ?
C1 N8 C32 122.4(4) . . ?
N8 C1 N1 127.9(5) . . ?
N8 C1 C2 122.9(5) . . ?
N1 C1 C2 109.2(4) . . ?
C7 C2 C3 122.1(5) . . ?
C7 C2 C1 106.2(4) . . ?
C3 C2 C1 131.7(5) . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 120.5(5) . . ?
C2 C7 C8 107.6(4) . . ?
C6 C7 C8 131.9(5) . . ?
N2 C8 N1 127.8(4) . . ?
N2 C8 C7 122.9(4) . . ?
N1 C8 C7 109.3(4) . . ?
N2 C9 N3 127.5(4) . . ?
N2 C9 C10 123.5(4) . . ?
N3 C9 C10 109.0(4) . . ?
C15 C10 C11 121.0(4) . . ?
C15 C10 C9 107.0(4) . . ?
C11 C10 C9 132.0(4) . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 117.7(5) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C10 C15 C14 121.8(4) . . ?
C10 C15 C16 106.1(4) . . ?
C14 C15 C16 132.1(5) . . ?
N4 C16 N3 128.6(4) . . ?
N4 C16 C15 121.0(4) . . ?
N3 C16 C15 110.3(4) . . ?
N4 C17 N5 127.9(4) . . ?
N4 C17 C18 121.4(5) . . ?
N5 C17 C18 110.7(4) . . ?
C19 C18 C23 121.2(4) . . ?
C19 C18 C17 133.2(5) . . ?
C23 C18 C17 105.5(4) . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 121.9(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.4(5) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C18 121.1(5) . . ?
C22 C23 C24 131.5(5) . . ?
C18 C23 C24 107.4(4) . . ?
N6 C24 N5 127.0(4) . . ?
N6 C24 C23 124.3(4) . . ?
N5 C24 C23 108.7(4) . . ?
N6 C25 N7 127.3(4) . . ?
N6 C25 C26 124.4(4) . . ?
N7 C25 C26 108.3(4) . . ?
C31 C26 C27 121.6(5) . . ?
C31 C26 C25 107.9(4) . . ?
C27 C26 C25 130.4(5) . . ?
C28 C27 C26 115.8(5) . . ?
C28 C27 H27 122.1 . . ?
C26 C27 H27 122.1 . . ?
C29 C28 C27 122.6(5) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 116.8(5) . . ?
C31 C30 H30 121.6 . . ?
C29 C30 H30 121.6 . . ?
C26 C31 C30 121.8(5) . . ?
C26 C31 C32 106.0(4) . . ?
C30 C31 C32 132.2(5) . . ?
N8 C32 N7 129.1(4) . . ?
N8 C32 C31 121.6(5) . . ?
N7 C32 C31 109.3(4) . . ?
O1 C33 C34 106.1(5) . . ?
O1 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O1 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 103.4(5) . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C34 C35 C36 103.8(6) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O1 C36 C35 105.0(5) . . ?
O1 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O1 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O2 C37 C38 108.6(6) . . ?
O2 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O2 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C39 C38 C37 103.3(6) . . ?
C39 C38 H38 128.3 . . ?
C37 C38 H38 128.3 . . ?
C38 C39 C40 110.0(6) . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O2 C40 C39 102.9(5) . . ?
O2 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
O2 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C42 C41 C41 100.3(14) . 2_755 ?
C42 C41 H41A 111.7 . . ?
C41 C41 H41A 111.7 2_755 . ?
C42 C41 H41B 111.7 . . ?
C41 C41 H41B 111.7 2_755 . ?
H41A C41 H41B 109.5 . . ?
C41 C42 C43 104.8(13) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 Li1 O1 116.8(5) . . ?
O2 Li1 Cl2 116.3(5) . . ?
O1 Li1 Cl2 110.1(4) . . ?
O2 Li1 Cl1 110.1(5) . . ?
O1 Li1 Cl1 110.0(5) . . ?
Cl2 Li1 Cl1 90.4(3) . . ?
O2 Li1 Sc1 134.5(4) . . ?
O1 Li1 Sc1 108.5(4) . . ?
Cl2 Li1 Sc1 46.11(17) . . ?
Cl1 Li1 Sc1 46.20(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 N8 C1 N1 -4.1(8) . . . . ?
C32 N8 C1 C2 173.8(4) . . . . ?
C8 N1 C1 N8 174.3(5) . . . . ?
Sc1 N1 C1 N8 -22.8(7) . . . . ?
C8 N1 C1 C2 -3.8(5) . . . . ?
Sc1 N1 C1 C2 159.1(3) . . . . ?
N8 C1 C2 C7 -176.1(4) . . . . ?
N1 C1 C2 C7 2.1(6) . . . . ?
N8 C1 C2 C3 3.5(9) . . . . ?
N1 C1 C2 C3 -178.2(5) . . . . ?
C7 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C3 C2 C7 C6 0.3(8) . . . . ?
C1 C2 C7 C6 180.0(4) . . . . ?
C3 C2 C7 C8 -179.3(5) . . . . ?
C1 C2 C7 C8 0.4(5) . . . . ?
C5 C6 C7 C2 0.6(8) . . . . ?
C5 C6 C7 C8 -179.9(5) . . . . ?
C9 N2 C8 N1 5.3(8) . . . . ?
C9 N2 C8 C7 -171.9(5) . . . . ?
C1 N1 C8 N2 -173.5(5) . . . . ?
Sc1 N1 C8 N2 23.8(7) . . . . ?
C1 N1 C8 C7 4.1(5) . . . . ?
Sc1 N1 C8 C7 -158.6(3) . . . . ?
C2 C7 C8 N2 175.0(4) . . . . ?
C6 C7 C8 N2 -4.6(9) . . . . ?
C2 C7 C8 N1 -2.8(6) . . . . ?
C6 C7 C8 N1 177.7(5) . . . . ?
C8 N2 C9 N3 -5.1(8) . . . . ?
C8 N2 C9 C10 171.3(5) . . . . ?
C16 N3 C9 N2 174.9(5) . . . . ?
Sc1 N3 C9 N2 -23.9(7) . . . . ?
C16 N3 C9 C10 -2.0(5) . . . . ?
Sc1 N3 C9 C10 159.2(3) . . . . ?
N2 C9 C10 C15 -175.1(5) . . . . ?
N3 C9 C10 C15 1.9(5) . . . . ?
N2 C9 C10 C11 3.3(8) . . . . ?
N3 C9 C10 C11 -179.7(5) . . . . ?
C15 C10 C11 C12 -1.9(7) . . . . ?
C9 C10 C11 C12 179.9(5) . . . . ?
C10 C11 C12 C13 2.7(8) . . . . ?
C11 C12 C13 C14 -1.1(9) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C11 C10 C15 C14 -0.6(8) . . . . ?
C9 C10 C15 C14 178.0(5) . . . . ?
C11 C10 C15 C16 -179.6(4) . . . . ?
C9 C10 C15 C16 -1.0(5) . . . . ?
C13 C14 C15 C10 2.2(8) . . . . ?
C13 C14 C15 C16 -179.1(5) . . . . ?
C17 N4 C16 N3 2.5(8) . . . . ?
C17 N4 C16 C15 -174.9(5) . . . . ?
C9 N3 C16 N4 -176.3(5) . . . . ?
Sc1 N3 C16 N4 22.2(7) . . . . ?
C9 N3 C16 C15 1.4(5) . . . . ?
Sc1 N3 C16 C15 -160.2(3) . . . . ?
C10 C15 C16 N4 177.7(5) . . . . ?
C14 C15 C16 N4 -1.2(9) . . . . ?
C10 C15 C16 N3 -0.2(6) . . . . ?
C14 C15 C16 N3 -179.1(5) . . . . ?
C16 N4 C17 N5 -0.2(8) . . . . ?
C16 N4 C17 C18 177.6(5) . . . . ?
C24 N5 C17 N4 175.8(5) . . . . ?
Sc1 N5 C17 N4 -26.8(7) . . . . ?
C24 N5 C17 C18 -2.2(5) . . . . ?
Sc1 N5 C17 C18 155.2(3) . . . . ?
N4 C17 C18 C19 1.3(9) . . . . ?
N5 C17 C18 C19 179.4(5) . . . . ?
N4 C17 C18 C23 -178.0(4) . . . . ?
N5 C17 C18 C23 0.1(6) . . . . ?
C23 C18 C19 C20 -1.5(8) . . . . ?
C17 C18 C19 C20 179.3(5) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C18 -1.9(8) . . . . ?
C21 C22 C23 C24 178.1(5) . . . . ?
C19 C18 C23 C22 2.5(8) . . . . ?
C17 C18 C23 C22 -178.1(5) . . . . ?
C19 C18 C23 C24 -177.5(5) . . . . ?
C17 C18 C23 C24 1.9(5) . . . . ?
C25 N6 C24 N5 5.2(8) . . . . ?
C25 N6 C24 C23 -172.6(5) . . . . ?
C17 N5 C24 N6 -174.8(5) . . . . ?
Sc1 N5 C24 N6 27.6(7) . . . . ?
C17 N5 C24 C23 3.3(5) . . . . ?
Sc1 N5 C24 C23 -154.3(3) . . . . ?
C22 C23 C24 N6 -5.1(9) . . . . ?
C18 C23 C24 N6 174.9(5) . . . . ?
C22 C23 C24 N5 176.7(5) . . . . ?
C18 C23 C24 N5 -3.3(6) . . . . ?
C24 N6 C25 N7 -3.1(8) . . . . ?
C24 N6 C25 C26 177.1(5) . . . . ?
C32 N7 C25 N6 178.8(5) . . . . ?
Sc1 N7 C25 N6 -30.6(7) . . . . ?
C32 N7 C25 C26 -1.4(5) . . . . ?
Sc1 N7 C25 C26 149.2(3) . . . . ?
N6 C25 C26 C31 -178.6(5) . . . . ?
N7 C25 C26 C31 1.6(6) . . . . ?
N6 C25 C26 C27 1.5(9) . . . . ?
N7 C25 C26 C27 -178.4(5) . . . . ?
C31 C26 C27 C28 -1.7(8) . . . . ?
C25 C26 C27 C28 178.2(5) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C27 C28 C29 C30 0.7(9) . . . . ?
C28 C29 C30 C31 -1.2(8) . . . . ?
C27 C26 C31 C30 1.3(8) . . . . ?
C25 C26 C31 C30 -178.7(5) . . . . ?
C27 C26 C31 C32 178.8(4) . . . . ?
C25 C26 C31 C32 -1.2(5) . . . . ?
C29 C30 C31 C26 0.2(7) . . . . ?
C29 C30 C31 C32 -176.5(5) . . . . ?
C1 N8 C32 N7 0.2(8) . . . . ?
C1 N8 C32 C31 178.8(4) . . . . ?
C25 N7 C32 N8 179.3(5) . . . . ?
Sc1 N7 C32 N8 28.8(7) . . . . ?
C25 N7 C32 C31 0.6(5) . . . . ?
Sc1 N7 C32 C31 -149.9(3) . . . . ?
C26 C31 C32 N8 -178.4(4) . . . . ?
C30 C31 C32 N8 -1.3(9) . . . . ?
C26 C31 C32 N7 0.4(6) . . . . ?
C30 C31 C32 N7 177.5(5) . . . . ?
C36 O1 C33 C34 -11.2(7) . . . . ?
Li1 O1 C33 C34 178.8(6) . . . . ?
O1 C33 C34 C35 29.2(8) . . . . ?
C33 C34 C35 C36 -35.3(8) . . . . ?
C33 O1 C36 C35 -10.9(7) . . . . ?
Li1 O1 C36 C35 159.8(6) . . . . ?
C34 C35 C36 O1 29.0(8) . . . . ?
C40 O2 C37 C38 -11.6(9) . . . . ?
Li1 O2 C37 C38 -171.5(7) . . . . ?
O2 C37 C38 C39 22.1(11) . . . . ?
C37 C38 C39 C40 -24.3(12) . . . . ?
C37 O2 C40 C39 -3.0(8) . . . . ?
Li1 O2 C40 C39 155.4(6) . . . . ?
C38 C39 C40 O2 17.7(10) . . . . ?
C41 C41 C42 C43 171.6(14) 2_755 . . . ?
C40 O2 Li1 O1 128.1(6) . . . . ?
C37 O2 Li1 O1 -75.7(8) . . . . ?
C40 O2 Li1 Cl2 -4.6(8) . . . . ?
C37 O2 Li1 Cl2 151.6(5) . . . . ?
C40 O2 Li1 Cl1 -105.5(6) . . . . ?
C37 O2 Li1 Cl1 50.7(7) . . . . ?
C40 O2 Li1 Sc1 -57.8(9) . . . . ?
C37 O2 Li1 Sc1 98.4(7) . . . . ?
C33 O1 Li1 O2 -7.1(9) . . . . ?
C36 O1 Li1 O2 -176.0(5) . . . . ?
C33 O1 Li1 Cl2 128.3(6) . . . . ?
C36 O1 Li1 Cl2 -40.6(7) . . . . ?
C33 O1 Li1 Cl1 -133.6(5) . . . . ?
C36 O1 Li1 Cl1 57.5(7) . . . . ?
C33 O1 Li1 Sc1 177.3(5) . . . . ?
C36 O1 Li1 Sc1 8.4(7) . . . . ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PcScCp
_database_code_depnum_ccdc_archive 'CCDC 1038112'
_audit_update_record             
;
2014-12-06 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C37 H21 N8 Sc'
_chemical_formula_moiety         'C37 H21 N8 Sc'
_chemical_formula_weight         622.58
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

#------------------------------------------------
_cell_length_a                   8.976(8)
_cell_length_b                   15.873(16)
_cell_length_c                   19.618(19)
_cell_angle_alpha                83.59(2)
_cell_angle_beta                 86.358(19)
_cell_angle_gamma                83.85(2)
_cell_volume                     2758(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    558
_cell_measurement_theta_min      10.48
_cell_measurement_theta_max      41.45

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?

_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.419580
_exptl_absorpt_correction_T_max  0.753053

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            8860
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         70.859
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measured_fraction_theta_full 0.862
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             8860
_reflns_number_gt                4461
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0923P)²]
 where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         8860
_refine_ls_number_parameters     829
_refine_ls_number_restraints     1044
_refine_ls_R_factor_all          0.2077
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.3203
_refine_ls_wR_factor_gt          0.2810
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         1.180
_refine_diff_density_min         -1.029

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.56189(16) 0.64243(9) 0.09460(6) 0.0297(5) Uani 1 1 d . U . . .
Sc2 Sc 0.88919(16) 0.15808(9) 0.59304(7) 0.0332(5) Uani 1 1 d . U . . .
N1 N 0.6385(7) 0.6804(4) -0.0087(3) 0.0328(15) Uani 1 1 d . U . . .
N2 N 0.7906(7) 0.5520(4) -0.0346(3) 0.0315(15) Uani 1 1 d . U . . .
N3 N 0.6130(7) 0.5204(4) 0.0602(3) 0.0299(14) Uani 1 1 d . U . . .
N4 N 0.4743(7) 0.4383(4) 0.1494(3) 0.0296(14) Uani 1 1 d . U . . .
N5 N 0.3699(7) 0.5823(4) 0.1376(3) 0.0295(14) Uani 1 1 d . U . . .
N6 N 0.2012(7) 0.7084(4) 0.1551(3) 0.0327(15) Uani 1 1 d . U . . .
N7 N 0.3960(7) 0.7439(4) 0.0690(3) 0.0350(15) Uani 1 1 d . U . . .
N8 N 0.5256(7) 0.8245(4) -0.0241(3) 0.0371(16) Uani 1 1 d . U . . .
N9 N 1.0747(6) 0.0896(4) 0.6449(3) 0.0288(14) Uani 1 1 d . U . . .
N10 N 1.2217(7) 0.2050(4) 0.6564(3) 0.0337(15) Uani 1 1 d . U . . .
N11 N 1.0498(7) 0.2474(4) 0.5665(3) 0.0326(15) Uani 1 1 d . U . . .
N12 N 0.9444(7) 0.3271(4) 0.4668(3) 0.0363(16) Uani 1 1 d . U . . .
N13 N 0.8499(7) 0.1918(4) 0.4867(3) 0.0341(15) Uani 1 1 d . U . . .
N14 N 0.7273(7) 0.0694(4) 0.4652(3) 0.0349(15) Uani 1 1 d . U . . .
N15 N 0.8752(7) 0.0352(4) 0.5651(3) 0.0345(15) Uani 1 1 d . U . . .
N16 N 0.9938(6) -0.0499(4) 0.6597(3) 0.0290(15) Uani 1 1 d . U . . .
C1 C 0.6209(9) 0.7597(5) -0.0406(4) 0.0341(17) Uani 1 1 d . U . . .
C2 C 0.7232(9) 0.7676(5) -0.1005(4) 0.0357(18) Uani 1 1 d . U . . .
C3 C 0.7545(9) 0.8335(5) -0.1493(4) 0.039(2) Uani 1 1 d . U . . .
H3 H 0.7000 0.8881 -0.1481 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8649(9) 0.8198(6) -0.1997(4) 0.044(2) Uani 1 1 d . U . . .
H4 H 0.8873 0.8652 -0.2333 0.053 Uiso 1 1 calc R U . . .
C5 C 0.9440(9) 0.7398(5) -0.2018(4) 0.039(2) Uani 1 1 d . U . . .
H5 H 1.0205 0.7314 -0.2368 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9140(9) 0.6741(5) -0.1551(3) 0.0346(18) Uani 1 1 d . U . . .
H6 H 0.9675 0.6195 -0.1575 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8041(8) 0.6874(5) -0.1036(3) 0.0313(17) Uani 1 1 d . U . . .
C8 C 0.7457(8) 0.6324(5) -0.0467(3) 0.0292(16) Uani 1 1 d . U . . .
C9 C 0.7302(8) 0.5011(5) 0.0141(3) 0.0277(16) Uani 1 1 d . U . . .
C10 C 0.7764(8) 0.4110(5) 0.0248(4) 0.0294(17) Uani 1 1 d . U . . .
C11 C 0.8878(8) 0.3610(5) -0.0063(3) 0.0297(17) Uani 1 1 d . U . . .
H11 H 0.9489 0.3840 -0.0436 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9084(8) 0.2768(5) 0.0180(3) 0.0313(18) Uani 1 1 d . U . . .
H12 H 0.9875 0.2408 -0.0015 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8145(9) 0.2429(5) 0.0712(4) 0.0340(19) Uani 1 1 d . U . . .
H13 H 0.8299 0.1839 0.0865 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7010(9) 0.2921(5) 0.1019(3) 0.0320(18) Uani 1 1 d . U . . .
H14 H 0.6372 0.2683 0.1377 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6828(8) 0.3776(5) 0.0790(3) 0.0308(17) Uani 1 1 d . U . . .
C16 C 0.5803(8) 0.4483(5) 0.0994(3) 0.0269(16) Uani 1 1 d . U . . .
C17 C 0.3765(8) 0.5019(5) 0.1663(3) 0.0286(16) Uani 1 1 d . U . . .
C18 C 0.2612(8) 0.4919(5) 0.2200(3) 0.0318(17) Uani 1 1 d . U . . .
C19 C 0.2267(8) 0.4239(5) 0.2658(3) 0.0340(18) Uani 1 1 d . U . . .
H19 H 0.2836 0.3699 0.2656 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1055(9) 0.4371(5) 0.3124(4) 0.040(2) Uani 1 1 d . U . . .
H20 H 0.0783 0.3910 0.3443 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0247(9) 0.5147(5) 0.3134(4) 0.040(2) Uani 1 1 d . U . . .
H21 H -0.0559 0.5217 0.3468 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0565(8) 0.5830(5) 0.2676(3) 0.0331(18) Uani 1 1 d . U . . .
H22 H -0.0028 0.6363 0.2675 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1779(8) 0.5712(5) 0.2217(4) 0.0329(17) Uani 1 1 d . U . . .
C24 C 0.2480(9) 0.6270(5) 0.1683(4) 0.0331(17) Uani 1 1 d . U . . .
C25 C 0.2675(9) 0.7607(5) 0.1094(4) 0.0360(18) Uani 1 1 d . U . . .
C26 C 0.2106(9) 0.8497(5) 0.0943(4) 0.0386(19) Uani 1 1 d . U . . .
C27 C 0.0885(10) 0.8979(6) 0.1214(4) 0.050(2) Uani 1 1 d . U . . .
H27 H 0.0224 0.8742 0.1564 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0681(11) 0.9812(6) 0.0954(4) 0.055(2) Uani 1 1 d . U . . .
H28 H -0.0141 1.0167 0.1128 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1648(10) 1.0158(6) 0.0437(4) 0.054(2) Uani 1 1 d . U . . .
H29 H 0.1472 1.0744 0.0272 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2848(10) 0.9671(5) 0.0161(4) 0.045(2) Uani 1 1 d . U . . .
H30 H 0.3499 0.9906 -0.0194 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3060(9) 0.8833(5) 0.0420(4) 0.0367(18) Uani 1 1 d . U . . .
C32 C 0.4201(9) 0.8148(5) 0.0262(4) 0.0314(17) Uani 1 1 d . U . . .
C33 C 0.7989(10) 0.6825(6) 0.1305(4) 0.055(2) Uani 1 1 d . U . . .
H33 H 0.8848 0.6993 0.0988 0.066 Uiso 1 1 calc R U . . .
C34 C 0.7860(10) 0.6038(6) 0.1621(4) 0.059(2) Uani 1 1 d . U . . .
H34 H 0.8603 0.5527 0.1580 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6602(10) 0.6090(6) 0.2092(4) 0.053(2) Uani 1 1 d . U . . .
H35 H 0.6308 0.5623 0.2444 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5964(10) 0.6942(6) 0.2042(4) 0.045(2) Uani 1 1 d . U . . .
H36 H 0.5161 0.7196 0.2356 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6861(9) 0.7380(5) 0.1556(4) 0.043(2) Uani 1 1 d . U . . .
H37 H 0.6783 0.8014 0.1452 0.051 Uiso 1 1 calc R U . . .
C38 C 1.0779(8) 0.0084(5) 0.6749(3) 0.0298(17) Uani 1 1 d . U . . .
C39 C 1.1836(9) -0.0055(5) 0.7279(4) 0.0351(18) Uani 1 1 d . U . . .
C40 C 1.2288(8) -0.0732(5) 0.7735(3) 0.0342(19) Uani 1 1 d . U . . .
H40 H 1.1831 -0.1248 0.7758 0.041 Uiso 1 1 calc R U . . .
C41 C 1.3412(9) -0.0658(5) 0.8161(4) 0.041(2) Uani 1 1 d . U . . .
H41 H 1.3727 -0.1131 0.8478 0.049 Uiso 1 1 calc R U . . .
C42 C 1.4101(9) 0.0085(5) 0.8141(4) 0.042(2) Uani 1 1 d . U . . .
H42 H 1.4855 0.0129 0.8450 0.050 Uiso 1 1 calc R U . . .
C43 C 1.3677(9) 0.0753(5) 0.7669(4) 0.0366(19) Uani 1 1 d . U . . .
H43 H 1.4161 0.1261 0.7632 0.044 Uiso 1 1 calc R U . . .
C44 C 1.2534(9) 0.0679(5) 0.7248(4) 0.0334(18) Uani 1 1 d . U . . .
C45 C 1.1817(9) 0.1281(5) 0.6731(4) 0.0337(18) Uani 1 1 d . U . . .
C46 C 1.1638(9) 0.2595(5) 0.6068(4) 0.0329(18) Uani 1 1 d . U . . .
C47 C 1.2199(8) 0.3391(5) 0.5840(4) 0.0334(18) Uani 1 1 d . U . . .
C48 C 1.3328(9) 0.3792(5) 0.6084(4) 0.041(2) Uani 1 1 d . U . . .
H48 H 1.3868 0.3542 0.6469 0.049 Uiso 1 1 calc R U . . .
C49 C 1.3633(9) 0.4562(5) 0.5747(4) 0.042(2) Uani 1 1 d . U . . .
H49 H 1.4398 0.4854 0.5900 0.050 Uiso 1 1 calc R U . . .
C50 C 1.2839(9) 0.4918(5) 0.5187(4) 0.049(2) Uani 1 1 d . U . . .
H50 H 1.3069 0.5454 0.4963 0.059 Uiso 1 1 calc R U . . .
C51 C 1.1725(9) 0.4518(5) 0.4946(4) 0.041(2) Uani 1 1 d . U . . .
H51 H 1.1193 0.4765 0.4557 0.049 Uiso 1 1 calc R U . . .
C52 C 1.1407(9) 0.3750(5) 0.5284(4) 0.0357(18) Uani 1 1 d . U . . .
C53 C 1.0329(9) 0.3163(5) 0.5177(4) 0.0349(18) Uani 1 1 d . U . . .
C54 C 0.8603(9) 0.2684(5) 0.4514(4) 0.0362(19) Uani 1 1 d . U . . .
C55 C 0.7729(9) 0.2806(5) 0.3927(4) 0.041(2) Uani 1 1 d . U . . .
C56 C 0.7413(10) 0.3466(6) 0.3416(4) 0.049(2) Uani 1 1 d . U . . .
H56 H 0.7849 0.3987 0.3406 0.059 Uiso 1 1 calc R U . . .
C57 C 0.6456(10) 0.3349(6) 0.2924(4) 0.056(2) Uani 1 1 d . U . . .
H57 H 0.6209 0.3801 0.2577 0.067 Uiso 1 1 calc R U . . .
C58 C 0.5852(10) 0.2595(6) 0.2923(4) 0.053(2) Uani 1 1 d . U . . .
H58 H 0.5191 0.2534 0.2576 0.063 Uiso 1 1 calc R U . . .
C59 C 0.6179(9) 0.1917(6) 0.3414(4) 0.045(2) Uani 1 1 d . U . . .
H59 H 0.5775 0.1390 0.3406 0.054 Uiso 1 1 calc R U . . .
C60 C 0.7101(9) 0.2039(5) 0.3908(4) 0.0366(18) Uani 1 1 d . U . . .
C61 C 0.7644(9) 0.1482(5) 0.4512(4) 0.0375(19) Uani 1 1 d . U . . .
C62 C 0.7815(8) 0.0183(5) 0.5173(4) 0.0336(18) Uani 1 1 d . U . . .
C63 C 0.7447(9) -0.0690(5) 0.5310(4) 0.0372(19) Uani 1 1 d . U . . .
C64 C 0.6526(9) -0.1158(5) 0.4997(4) 0.040(2) Uani 1 1 d . U . . .
H64 H 0.6000 -0.0922 0.4603 0.049 Uiso 1 1 calc R U . . .
C65 C 0.6404(9) -0.1977(5) 0.5278(4) 0.044(2) Uani 1 1 d . U . . .
H65 H 0.5760 -0.2311 0.5082 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7189(9) -0.2330(5) 0.5837(4) 0.043(2) Uani 1 1 d . U . . .
H66 H 0.7088 -0.2906 0.6009 0.051 Uiso 1 1 calc R U . . .
C67 C 0.8113(8) -0.1878(5) 0.6157(4) 0.0377(19) Uani 1 1 d . U . . .
H67 H 0.8638 -0.2122 0.6548 0.045 Uiso 1 1 calc R U . . .
C68 C 0.8235(8) -0.1050(5) 0.5876(4) 0.0372(18) Uani 1 1 d . U . . .
C69 C 0.9066(8) -0.0383(5) 0.6080(4) 0.0322(18) Uani 1 1 d . U . . .
C70 C 0.7293(10) 0.1380(6) 0.6988(4) 0.055(2) Uani 1 1 d . U . . .
H70 H 0.7389 0.0880 0.7346 0.067 Uiso 1 1 calc R U . . .
C71 C 0.7891(9) 0.2128(6) 0.7004(4) 0.047(2) Uani 1 1 d . U . . .
H71 H 0.8509 0.2265 0.7376 0.056 Uiso 1 1 calc R U . . .
C72 C 0.7331(10) 0.2699(6) 0.6489(4) 0.055(2) Uani 1 1 d . U . . .
H72 H 0.7479 0.3319 0.6425 0.067 Uiso 1 1 calc R U . . .
C73 C 0.6405(10) 0.2318(7) 0.6129(5) 0.067(3) Uani 1 1 d . U . . .
H73 H 0.5745 0.2612 0.5765 0.080 Uiso 1 1 calc R U . . .
C74 C 0.6322(10) 0.1491(7) 0.6442(5) 0.064(2) Uani 1 1 d . U . . .
H74 H 0.5605 0.1086 0.6342 0.076 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 N7 2.112(7) . ?
Sc1 N3 2.117(6) . ?
Sc1 N5 2.140(6) . ?
Sc1 N1 2.140(6) . ?
Sc1 C37 2.432(8) . ?
Sc1 C36 2.434(7) . ?
Sc1 C35 2.449(8) . ?
Sc1 C33 2.451(9) . ?
Sc1 C34 2.464(9) . ?
Sc2 N15 2.103(7) . ?
Sc2 N11 2.130(6) . ?
Sc2 N13 2.137(6) . ?
Sc2 N9 2.138(6) . ?
Sc2 C73 2.436(10) . ?
Sc2 C71 2.448(8) . ?
Sc2 C72 2.455(9) . ?
Sc2 C70 2.457(8) . ?
Sc2 C74 2.468(9) . ?
N1 C1 1.341(9) . ?
N1 C8 1.393(9) . ?
N2 C8 1.297(9) . ?
N2 C9 1.308(8) . ?
N3 C16 1.355(8) . ?
N3 C9 1.375(9) . ?
N4 C17 1.322(9) . ?
N4 C16 1.331(9) . ?
N5 C17 1.333(9) . ?
N5 C24 1.382(10) . ?
N6 C25 1.312(8) . ?
N6 C24 1.317(9) . ?
N7 C32 1.355(8) . ?
N7 C25 1.377(9) . ?
N8 C1 1.321(9) . ?
N8 C32 1.332(9) . ?
N9 C38 1.354(9) . ?
N9 C45 1.367(9) . ?
N10 C45 1.310(9) . ?
N10 C46 1.321(9) . ?
N11 C53 1.373(9) . ?
N11 C46 1.375(9) . ?
N12 C53 1.301(9) . ?
N12 C54 1.330(9) . ?
N13 C54 1.340(9) . ?
N13 C61 1.356(9) . ?
N14 C62 1.316(9) . ?
N14 C61 1.323(9) . ?
N15 C62 1.365(9) . ?
N15 C69 1.374(9) . ?
N16 C69 1.306(9) . ?
N16 C38 1.325(9) . ?
C1 C2 1.447(10) . ?
C2 C3 1.375(9) . ?
C2 C7 1.403(10) . ?
C3 C4 1.373(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.446(9) . ?
C9 C10 1.441(10) . ?
C10 C11 1.365(10) . ?
C10 C15 1.405(9) . ?
C11 C12 1.366(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.449(10) . ?
C17 C18 1.437(10) . ?
C18 C19 1.375(9) . ?
C18 C23 1.396(10) . ?
C19 C20 1.390(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.362(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.452(9) . ?
C25 C26 1.454(10) . ?
C26 C27 1.380(11) . ?
C26 C31 1.391(10) . ?
C27 C28 1.361(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.458(11) . ?
C33 C34 1.345(11) . ?
C33 C37 1.374(11) . ?
C33 H33 1.0000 . ?
C34 C35 1.414(12) . ?
C34 H34 1.0000 . ?
C35 C36 1.407(11) . ?
C35 H35 1.0000 . ?
C36 C37 1.383(10) . ?
C36 H36 1.0000 . ?
C37 H37 1.0000 . ?
C38 C39 1.436(10) . ?
C39 C40 1.363(10) . ?
C39 C44 1.375(10) . ?
C40 C41 1.372(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.367(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.446(10) . ?
C46 C47 1.425(10) . ?
C47 C52 1.376(10) . ?
C47 C48 1.389(10) . ?
C48 C49 1.368(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.453(10) . ?
C54 C55 1.419(10) . ?
C55 C56 1.387(10) . ?
C55 C60 1.400(10) . ?
C56 C57 1.372(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.356(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.473(10) . ?
C62 C63 1.451(10) . ?
C63 C64 1.383(10) . ?
C63 C68 1.391(10) . ?
C64 C65 1.366(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.375(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.463(10) . ?
C70 C71 1.358(11) . ?
C70 C74 1.408(12) . ?
C70 H70 1.0000 . ?
C71 C72 1.362(11) . ?
C71 H71 1.0000 . ?
C72 C73 1.354(12) . ?
C72 H72 1.0000 . ?
C73 C74 1.393(13) . ?
C73 H73 1.0000 . ?
C74 H74 1.0000 . ?

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
N7 Sc1 N3 132.8(2) . . ?
N7 Sc1 N5 81.9(2) . . ?
N3 Sc1 N5 80.0(2) . . ?
N7 Sc1 N1 80.3(2) . . ?
N3 Sc1 N1 81.0(2) . . ?
N5 Sc1 N1 132.9(2) . . ?
N7 Sc1 C37 88.7(3) . . ?
N3 Sc1 C37 137.2(3) . . ?
N5 Sc1 C37 122.7(2) . . ?
N1 Sc1 C37 100.1(2) . . ?
N7 Sc1 C36 91.9(3) . . ?
N3 Sc1 C36 131.3(3) . . ?
N5 Sc1 C36 90.7(2) . . ?
N1 Sc1 C36 133.0(3) . . ?
C37 Sc1 C36 33.0(2) . . ?
N7 Sc1 C35 123.7(3) . . ?
N3 Sc1 C35 97.9(3) . . ?
N5 Sc1 C35 85.6(3) . . ?
N1 Sc1 C35 139.6(3) . . ?
C37 Sc1 C35 54.2(3) . . ?
C36 Sc1 C35 33.5(3) . . ?
N7 Sc1 C33 116.1(3) . . ?
N3 Sc1 C33 105.8(3) . . ?
N5 Sc1 C33 139.6(3) . . ?
N1 Sc1 C33 87.1(3) . . ?
C37 Sc1 C33 32.7(3) . . ?
C36 Sc1 C33 55.0(3) . . ?
C35 Sc1 C33 54.0(3) . . ?
N7 Sc1 C34 142.4(3) . . ?
N3 Sc1 C34 84.7(3) . . ?
N5 Sc1 C34 113.4(3) . . ?
N1 Sc1 C34 107.2(3) . . ?
C37 Sc1 C34 53.8(3) . . ?
C36 Sc1 C34 55.5(3) . . ?
C35 Sc1 C34 33.5(3) . . ?
C33 Sc1 C34 31.8(3) . . ?
N15 Sc2 N11 132.1(2) . . ?
N15 Sc2 N13 81.5(2) . . ?
N11 Sc2 N13 79.6(2) . . ?
N15 Sc2 N9 79.8(2) . . ?
N11 Sc2 N9 81.4(2) . . ?
N13 Sc2 N9 132.5(2) . . ?
N15 Sc2 C73 111.1(3) . . ?
N11 Sc2 C73 110.5(3) . . ?
N13 Sc2 C73 84.9(3) . . ?
N9 Sc2 C73 142.7(3) . . ?
N15 Sc2 C71 126.4(3) . . ?
N11 Sc2 C71 97.2(3) . . ?
N13 Sc2 C71 135.0(3) . . ?
N9 Sc2 C71 90.3(3) . . ?
C73 Sc2 C71 53.9(3) . . ?
N15 Sc2 C72 139.5(3) . . ?
N11 Sc2 C72 87.8(3) . . ?
N13 Sc2 C72 103.0(3) . . ?
N9 Sc2 C72 119.3(3) . . ?
C73 Sc2 C72 32.1(3) . . ?
C71 Sc2 C72 32.3(3) . . ?
N15 Sc2 C70 94.8(3) . . ?
N11 Sc2 C70 128.9(3) . . ?
N13 Sc2 C70 135.1(3) . . ?
N9 Sc2 C70 89.8(3) . . ?
C73 Sc2 C70 54.7(3) . . ?
C71 Sc2 C70 32.1(3) . . ?
C72 Sc2 C70 53.5(3) . . ?
N15 Sc2 C74 86.0(3) . . ?
N11 Sc2 C74 141.0(3) . . ?
N13 Sc2 C74 102.1(3) . . ?
N9 Sc2 C74 119.5(3) . . ?
C73 Sc2 C74 33.0(3) . . ?
C71 Sc2 C74 53.9(3) . . ?
C72 Sc2 C74 53.6(3) . . ?
C70 Sc2 C74 33.2(3) . . ?
C1 N1 C8 108.2(6) . . ?
C1 N1 Sc1 125.6(5) . . ?
C8 N1 Sc1 124.4(5) . . ?
C8 N2 C9 123.6(7) . . ?
C16 N3 C9 109.3(6) . . ?
C16 N3 Sc1 122.0(5) . . ?
C9 N3 Sc1 123.4(4) . . ?
C17 N4 C16 122.4(6) . . ?
C17 N5 C24 107.5(6) . . ?
C17 N5 Sc1 123.7(5) . . ?
C24 N5 Sc1 122.2(5) . . ?
C25 N6 C24 123.7(7) . . ?
C32 N7 C25 108.7(7) . . ?
C32 N7 Sc1 124.7(5) . . ?
C25 N7 Sc1 123.3(5) . . ?
C1 N8 C32 121.4(6) . . ?
C38 N9 C45 107.9(6) . . ?
C38 N9 Sc2 125.0(5) . . ?
C45 N9 Sc2 123.6(5) . . ?
C45 N10 C46 124.4(7) . . ?
C53 N11 C46 107.9(6) . . ?
C53 N11 Sc2 125.0(5) . . ?
C46 N11 Sc2 124.9(5) . . ?
C53 N12 C54 124.0(7) . . ?
C54 N13 C61 107.6(6) . . ?
C54 N13 Sc2 126.4(5) . . ?
C61 N13 Sc2 122.9(5) . . ?
C62 N14 C61 121.8(7) . . ?
C62 N15 C69 108.1(6) . . ?
C62 N15 Sc2 123.3(5) . . ?
C69 N15 Sc2 123.8(5) . . ?
C69 N16 C38 123.2(6) . . ?
N8 C1 N1 128.3(7) . . ?
N8 C1 C2 121.3(7) . . ?
N1 C1 C2 110.3(7) . . ?
C3 C2 C7 119.3(7) . . ?
C3 C2 C1 134.4(8) . . ?
C7 C2 C1 106.3(6) . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.0(8) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 120.6(7) . . ?
C6 C7 C8 133.1(8) . . ?
C2 C7 C8 106.3(7) . . ?
N2 C8 N1 127.5(6) . . ?
N2 C8 C7 123.7(7) . . ?
N1 C8 C7 108.8(7) . . ?
N2 C9 N3 128.3(7) . . ?
N2 C9 C10 123.0(7) . . ?
N3 C9 C10 108.7(6) . . ?
C11 C10 C15 121.8(7) . . ?
C11 C10 C9 131.7(7) . . ?
C15 C10 C9 106.5(7) . . ?
C10 C11 C12 117.8(7) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 122.0(7) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 117.6(7) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C14 C15 C10 120.2(7) . . ?
C14 C15 C16 133.3(7) . . ?
C10 C15 C16 106.5(6) . . ?
N4 C16 N3 128.9(7) . . ?
N4 C16 C15 122.2(6) . . ?
N3 C16 C15 108.9(6) . . ?
N4 C17 N5 126.2(7) . . ?
N4 C17 C18 122.9(7) . . ?
N5 C17 C18 110.9(7) . . ?
C19 C18 C23 120.5(7) . . ?
C19 C18 C17 132.7(8) . . ?
C23 C18 C17 106.8(6) . . ?
C18 C19 C20 117.5(8) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.8(8) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 117.4(8) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C18 121.3(7) . . ?
C22 C23 C24 133.5(8) . . ?
C18 C23 C24 105.1(7) . . ?
N6 C24 N5 127.4(6) . . ?
N6 C24 C23 122.9(7) . . ?
N5 C24 C23 109.6(7) . . ?
N6 C25 N7 128.3(7) . . ?
N6 C25 C26 122.6(7) . . ?
N7 C25 C26 109.1(6) . . ?
C27 C26 C31 122.2(8) . . ?
C27 C26 C25 131.8(7) . . ?
C31 C26 C25 106.0(7) . . ?
C28 C27 C26 116.4(8) . . ?
C28 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
C27 C28 C29 121.8(9) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 121.6(8) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 116.9(8) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C30 C31 C26 121.1(8) . . ?
C30 C31 C32 131.8(7) . . ?
C26 C31 C32 107.1(7) . . ?
N8 C32 N7 128.4(8) . . ?
N8 C32 C31 122.6(7) . . ?
N7 C32 C31 108.9(7) . . ?
C34 C33 C37 109.2(9) . . ?
C34 C33 Sc1 74.6(5) . . ?
C37 C33 Sc1 72.9(5) . . ?
C34 C33 H33 125.2 . . ?
C37 C33 H33 125.2 . . ?
Sc1 C33 H33 125.2 . . ?
C33 C34 C35 107.6(9) . . ?
C33 C34 Sc1 73.6(5) . . ?
C35 C34 Sc1 72.7(5) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 H34 125.9 . . ?
Sc1 C34 H34 125.9 . . ?
C36 C35 C34 107.9(8) . . ?
C36 C35 Sc1 72.7(4) . . ?
C34 C35 Sc1 73.8(5) . . ?
C36 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
Sc1 C35 H35 125.8 . . ?
C37 C36 C35 105.7(8) . . ?
C37 C36 Sc1 73.4(4) . . ?
C35 C36 Sc1 73.8(4) . . ?
C37 C36 H36 126.7 . . ?
C35 C36 H36 126.7 . . ?
Sc1 C36 H36 126.7 . . ?
C33 C37 C36 109.7(8) . . ?
C33 C37 Sc1 74.4(5) . . ?
C36 C37 Sc1 73.5(4) . . ?
C33 C37 H37 124.9 . . ?
C36 C37 H37 124.9 . . ?
Sc1 C37 H37 124.9 . . ?
N16 C38 N9 125.9(7) . . ?
N16 C38 C39 124.0(7) . . ?
N9 C38 C39 110.0(6) . . ?
C40 C39 C44 119.3(7) . . ?
C40 C39 C38 134.4(7) . . ?
C44 C39 C38 106.2(7) . . ?
C39 C40 C41 119.1(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 121.9(8) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C43 C42 C41 118.8(8) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 119.0(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 121.8(7) . . ?
C39 C44 C45 107.0(7) . . ?
C43 C44 C45 131.2(7) . . ?
N10 C45 N9 128.1(7) . . ?
N10 C45 C44 123.2(7) . . ?
N9 C45 C44 108.7(6) . . ?
N10 C46 N11 126.7(7) . . ?
N10 C46 C47 123.8(7) . . ?
N11 C46 C47 109.4(7) . . ?
C52 C47 C48 121.7(7) . . ?
C52 C47 C46 107.5(7) . . ?
C48 C47 C46 130.8(8) . . ?
C49 C48 C47 117.4(8) . . ?
C49 C48 H48 121.3 . . ?
C47 C48 H48 121.3 . . ?
C48 C49 C50 120.6(8) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 121.8(8) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 117.8(8) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C51 C52 C47 120.6(7) . . ?
C51 C52 C53 132.7(8) . . ?
C47 C52 C53 106.7(6) . . ?
N12 C53 N11 127.4(7) . . ?
N12 C53 C52 123.9(7) . . ?
N11 C53 C52 108.6(7) . . ?
N12 C54 N13 125.7(7) . . ?
N12 C54 C55 122.2(7) . . ?
N13 C54 C55 112.1(7) . . ?
C56 C55 C60 118.8(8) . . ?
C56 C55 C54 135.4(8) . . ?
C60 C55 C54 105.8(7) . . ?
C57 C56 C55 118.5(9) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C58 C57 C56 121.3(8) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 121.6(8) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 117.1(9) . . ?
C60 C59 H59 121.4 . . ?
C58 C59 H59 121.4 . . ?
C59 C60 C55 122.7(8) . . ?
C59 C60 C61 132.0(8) . . ?
C55 C60 C61 105.3(7) . . ?
N14 C61 N13 129.1(7) . . ?
N14 C61 C60 121.7(7) . . ?
N13 C61 C60 109.1(7) . . ?
N14 C62 N15 128.6(7) . . ?
N14 C62 C63 121.5(7) . . ?
N15 C62 C63 109.9(7) . . ?
C64 C63 C68 120.9(7) . . ?
C64 C63 C62 132.7(8) . . ?
C68 C63 C62 106.5(7) . . ?
C65 C64 C63 117.1(8) . . ?
C65 C64 H64 121.5 . . ?
C63 C64 H64 121.5 . . ?
C64 C65 C66 121.7(8) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C67 122.3(8) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 116.1(8) . . ?
C66 C67 H67 121.9 . . ?
C68 C67 H67 121.9 . . ?
C67 C68 C63 121.9(7) . . ?
C67 C68 C69 131.6(7) . . ?
C63 C68 C69 106.5(7) . . ?
N16 C69 N15 127.7(7) . . ?
N16 C69 C68 123.3(7) . . ?
N15 C69 C68 109.0(6) . . ?
C71 C70 C74 107.4(9) . . ?
C71 C70 Sc2 73.6(5) . . ?
C74 C70 Sc2 73.8(5) . . ?
C71 C70 H70 125.9 . . ?
C74 C70 H70 125.9 . . ?
Sc2 C70 H70 125.9 . . ?
C70 C71 C72 108.9(9) . . ?
C70 C71 Sc2 74.3(5) . . ?
C72 C71 Sc2 74.1(5) . . ?
C70 C71 H71 125.2 . . ?
C72 C71 H71 125.2 . . ?
Sc2 C71 H71 125.2 . . ?
C73 C72 C71 109.2(9) . . ?
C73 C72 Sc2 73.2(6) . . ?
C71 C72 Sc2 73.6(5) . . ?
C73 C72 H72 125.2 . . ?
C71 C72 H72 125.2 . . ?
Sc2 C72 H72 125.2 . . ?
C72 C73 C74 107.8(9) . . ?
C72 C73 Sc2 74.7(6) . . ?
C74 C73 Sc2 74.8(6) . . ?
C72 C73 H73 125.6 . . ?
C74 C73 H73 125.6 . . ?
Sc2 C73 H73 125.6 . . ?
C73 C74 C70 106.7(9) . . ?
C73 C74 Sc2 72.2(5) . . ?
C70 C74 Sc2 73.0(5) . . ?
C73 C74 H74 126.4 . . ?
C70 C74 H74 126.4 . . ?
Sc2 C74 H74 126.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 N8 C1 N1 -6.6(12) . . . . ?
C32 N8 C1 C2 172.3(7) . . . . ?
C8 N1 C1 N8 176.4(7) . . . . ?
Sc1 N1 C1 N8 -18.5(11) . . . . ?
C8 N1 C1 C2 -2.5(8) . . . . ?
Sc1 N1 C1 C2 162.6(5) . . . . ?
N8 C1 C2 C3 3.0(13) . . . . ?
N1 C1 C2 C3 -178.0(8) . . . . ?
N8 C1 C2 C7 -178.5(7) . . . . ?
N1 C1 C2 C7 0.5(8) . . . . ?
C7 C2 C3 C4 -0.5(11) . . . . ?
C1 C2 C3 C4 177.8(8) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C3 C4 C5 C6 0.4(12) . . . . ?
C4 C5 C6 C7 -1.1(11) . . . . ?
C5 C6 C7 C2 1.0(11) . . . . ?
C5 C6 C7 C8 -179.8(7) . . . . ?
C3 C2 C7 C6 -0.2(11) . . . . ?
C1 C2 C7 C6 -179.0(6) . . . . ?
C3 C2 C7 C8 -179.6(6) . . . . ?
C1 C2 C7 C8 1.6(8) . . . . ?
C9 N2 C8 N1 5.9(11) . . . . ?
C9 N2 C8 C7 -175.0(6) . . . . ?
C1 N1 C8 N2 -177.2(7) . . . . ?
Sc1 N1 C8 N2 17.4(10) . . . . ?
C1 N1 C8 C7 3.6(8) . . . . ?
Sc1 N1 C8 C7 -161.8(4) . . . . ?
C6 C7 C8 N2 -1.7(12) . . . . ?
C2 C7 C8 N2 177.6(6) . . . . ?
C6 C7 C8 N1 177.5(7) . . . . ?
C2 C7 C8 N1 -3.2(8) . . . . ?
C8 N2 C9 N3 0.0(11) . . . . ?
C8 N2 C9 C10 176.9(6) . . . . ?
C16 N3 C9 N2 176.7(7) . . . . ?
Sc1 N3 C9 N2 -28.6(10) . . . . ?
C16 N3 C9 C10 -0.5(8) . . . . ?
Sc1 N3 C9 C10 154.2(5) . . . . ?
N2 C9 C10 C11 3.9(12) . . . . ?
N3 C9 C10 C11 -178.7(7) . . . . ?
N2 C9 C10 C15 -177.5(6) . . . . ?
N3 C9 C10 C15 -0.1(8) . . . . ?
C15 C10 C11 C12 -1.5(10) . . . . ?
C9 C10 C11 C12 176.9(7) . . . . ?
C10 C11 C12 C13 2.3(10) . . . . ?
C11 C12 C13 C14 -1.3(11) . . . . ?
C12 C13 C14 C15 -0.7(11) . . . . ?
C13 C14 C15 C10 1.5(10) . . . . ?
C13 C14 C15 C16 -178.3(7) . . . . ?
C11 C10 C15 C14 -0.5(11) . . . . ?
C9 C10 C15 C14 -179.2(6) . . . . ?
C11 C10 C15 C16 179.4(6) . . . . ?
C9 C10 C15 C16 0.6(8) . . . . ?
C17 N4 C16 N3 3.0(11) . . . . ?
C17 N4 C16 C15 -177.1(6) . . . . ?
C9 N3 C16 N4 -179.2(7) . . . . ?
Sc1 N3 C16 N4 25.8(10) . . . . ?
C9 N3 C16 C15 0.9(7) . . . . ?
Sc1 N3 C16 C15 -154.2(5) . . . . ?
C14 C15 C16 N4 -1.1(12) . . . . ?
C10 C15 C16 N4 179.1(6) . . . . ?
C14 C15 C16 N3 178.9(7) . . . . ?
C10 C15 C16 N3 -1.0(8) . . . . ?
C16 N4 C17 N5 -0.5(11) . . . . ?
C16 N4 C17 C18 179.8(6) . . . . ?
C24 N5 C17 N4 177.5(7) . . . . ?
Sc1 N5 C17 N4 -30.6(10) . . . . ?
C24 N5 C17 C18 -2.7(8) . . . . ?
Sc1 N5 C17 C18 149.1(5) . . . . ?
N4 C17 C18 C19 3.2(12) . . . . ?
N5 C17 C18 C19 -176.6(7) . . . . ?
N4 C17 C18 C23 -178.4(6) . . . . ?
N5 C17 C18 C23 1.9(8) . . . . ?
C23 C18 C19 C20 1.1(10) . . . . ?
C17 C18 C19 C20 179.3(7) . . . . ?
C18 C19 C20 C21 -0.8(11) . . . . ?
C19 C20 C21 C22 1.6(12) . . . . ?
C20 C21 C22 C23 -2.5(11) . . . . ?
C21 C22 C23 C18 2.8(11) . . . . ?
C21 C22 C23 C24 -177.9(8) . . . . ?
C19 C18 C23 C22 -2.1(11) . . . . ?
C17 C18 C23 C22 179.2(6) . . . . ?
C19 C18 C23 C24 178.4(6) . . . . ?
C17 C18 C23 C24 -0.3(8) . . . . ?
C25 N6 C24 N5 -0.5(12) . . . . ?
C25 N6 C24 C23 176.5(7) . . . . ?
C17 N5 C24 N6 179.9(7) . . . . ?
Sc1 N5 C24 N6 27.5(10) . . . . ?
C17 N5 C24 C23 2.5(8) . . . . ?
Sc1 N5 C24 C23 -149.8(5) . . . . ?
C22 C23 C24 N6 1.7(13) . . . . ?
C18 C23 C24 N6 -178.9(7) . . . . ?
C22 C23 C24 N5 179.3(7) . . . . ?
C18 C23 C24 N5 -1.4(8) . . . . ?
C24 N6 C25 N7 -2.3(12) . . . . ?
C24 N6 C25 C26 178.0(7) . . . . ?
C32 N7 C25 N6 176.7(7) . . . . ?
Sc1 N7 C25 N6 -23.0(10) . . . . ?
C32 N7 C25 C26 -3.6(8) . . . . ?
Sc1 N7 C25 C26 156.8(5) . . . . ?
N6 C25 C26 C27 1.2(13) . . . . ?
N7 C25 C26 C27 -178.5(8) . . . . ?
N6 C25 C26 C31 -177.8(7) . . . . ?
N7 C25 C26 C31 2.4(8) . . . . ?
C31 C26 C27 C28 -1.6(12) . . . . ?
C25 C26 C27 C28 179.5(8) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
C27 C28 C29 C30 0.6(14) . . . . ?
C28 C29 C30 C31 -0.6(13) . . . . ?
C29 C30 C31 C26 -0.5(12) . . . . ?
C29 C30 C31 C32 -178.9(8) . . . . ?
C27 C26 C31 C30 1.7(12) . . . . ?
C25 C26 C31 C30 -179.2(7) . . . . ?
C27 C26 C31 C32 -179.6(7) . . . . ?
C25 C26 C31 C32 -0.4(8) . . . . ?
C1 N8 C32 N7 3.2(12) . . . . ?
C1 N8 C32 C31 -174.9(7) . . . . ?
C25 N7 C32 N8 -175.1(7) . . . . ?
Sc1 N7 C32 N8 24.9(10) . . . . ?
C25 N7 C32 C31 3.3(8) . . . . ?
Sc1 N7 C32 C31 -156.7(5) . . . . ?
C30 C31 C32 N8 -4.7(13) . . . . ?
C26 C31 C32 N8 176.7(7) . . . . ?
C30 C31 C32 N7 176.8(8) . . . . ?
C26 C31 C32 N7 -1.8(8) . . . . ?
C37 C33 C34 C35 0.0(10) . . . . ?
Sc1 C33 C34 C35 -65.3(6) . . . . ?
C37 C33 C34 Sc1 65.3(6) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
Sc1 C34 C35 C36 -65.2(5) . . . . ?
C33 C34 C35 Sc1 65.9(6) . . . . ?
C34 C35 C36 C37 -1.1(9) . . . . ?
Sc1 C35 C36 C37 -67.1(5) . . . . ?
C34 C35 C36 Sc1 66.0(5) . . . . ?
C34 C33 C37 C36 -0.7(10) . . . . ?
Sc1 C33 C37 C36 65.7(6) . . . . ?
C34 C33 C37 Sc1 -66.4(6) . . . . ?
C35 C36 C37 C33 1.1(9) . . . . ?
Sc1 C36 C37 C33 -66.2(6) . . . . ?
C35 C36 C37 Sc1 67.4(5) . . . . ?
C69 N16 C38 N9 7.4(12) . . . . ?
C69 N16 C38 C39 -174.6(7) . . . . ?
C45 N9 C38 N16 -177.8(7) . . . . ?
Sc2 N9 C38 N16 22.8(10) . . . . ?
C45 N9 C38 C39 4.0(8) . . . . ?
Sc2 N9 C38 C39 -155.4(5) . . . . ?
N16 C38 C39 C40 0.8(14) . . . . ?
N9 C38 C39 C40 179.1(8) . . . . ?
N16 C38 C39 C44 176.6(7) . . . . ?
N9 C38 C39 C44 -5.1(9) . . . . ?
C44 C39 C40 C41 1.2(12) . . . . ?
C38 C39 C40 C41 176.6(8) . . . . ?
C39 C40 C41 C42 0.1(12) . . . . ?
C40 C41 C42 C43 -2.0(12) . . . . ?
C41 C42 C43 C44 2.7(12) . . . . ?
C40 C39 C44 C43 -0.5(12) . . . . ?
C38 C39 C44 C43 -177.0(7) . . . . ?
C40 C39 C44 C45 -179.4(7) . . . . ?
C38 C39 C44 C45 4.1(9) . . . . ?
C42 C43 C44 C39 -1.5(12) . . . . ?
C42 C43 C44 C45 177.1(8) . . . . ?
C46 N10 C45 N9 -1.0(13) . . . . ?
C46 N10 C45 C44 176.1(7) . . . . ?
C38 N9 C45 N10 176.1(8) . . . . ?
Sc2 N9 C45 N10 -24.2(10) . . . . ?
C38 N9 C45 C44 -1.4(8) . . . . ?
Sc2 N9 C45 C44 158.3(5) . . . . ?
C39 C44 C45 N10 -179.4(7) . . . . ?
C43 C44 C45 N10 1.8(14) . . . . ?
C39 C44 C45 N9 -1.8(9) . . . . ?
C43 C44 C45 N9 179.4(7) . . . . ?
C45 N10 C46 N11 2.7(12) . . . . ?
C45 N10 C46 C47 -172.5(7) . . . . ?
C53 N11 C46 N10 -174.9(7) . . . . ?
Sc2 N11 C46 N10 21.5(11) . . . . ?
C53 N11 C46 C47 1.0(8) . . . . ?
Sc2 N11 C46 C47 -162.7(5) . . . . ?
N10 C46 C47 C52 175.0(7) . . . . ?
N11 C46 C47 C52 -1.0(9) . . . . ?
N10 C46 C47 C48 -4.5(13) . . . . ?
N11 C46 C47 C48 179.5(7) . . . . ?
C52 C47 C48 C49 -0.2(11) . . . . ?
C46 C47 C48 C49 179.2(8) . . . . ?
C47 C48 C49 C50 0.0(12) . . . . ?
C48 C49 C50 C51 -0.2(13) . . . . ?
C49 C50 C51 C52 0.7(12) . . . . ?
C50 C51 C52 C47 -0.9(12) . . . . ?
C50 C51 C52 C53 179.8(8) . . . . ?
C48 C47 C52 C51 0.8(12) . . . . ?
C46 C47 C52 C51 -178.8(7) . . . . ?
C48 C47 C52 C53 -179.8(7) . . . . ?
C46 C47 C52 C53 0.6(8) . . . . ?
C54 N12 C53 N11 -4.3(13) . . . . ?
C54 N12 C53 C52 170.6(7) . . . . ?
C46 N11 C53 N12 175.0(8) . . . . ?
Sc2 N11 C53 N12 -21.4(11) . . . . ?
C46 N11 C53 C52 -0.6(8) . . . . ?
Sc2 N11 C53 C52 163.1(5) . . . . ?
C51 C52 C53 N12 3.5(14) . . . . ?
C47 C52 C53 N12 -175.8(7) . . . . ?
C51 C52 C53 N11 179.2(8) . . . . ?
C47 C52 C53 N11 -0.1(8) . . . . ?
C53 N12 C54 N13 2.4(12) . . . . ?
C53 N12 C54 C55 -175.6(7) . . . . ?
C61 N13 C54 N12 -174.4(7) . . . . ?
Sc2 N13 C54 N12 25.4(11) . . . . ?
C61 N13 C54 C55 3.8(9) . . . . ?
Sc2 N13 C54 C55 -156.4(5) . . . . ?
N12 C54 C55 C56 -3.9(15) . . . . ?
N13 C54 C55 C56 177.8(9) . . . . ?
N12 C54 C55 C60 175.6(7) . . . . ?
N13 C54 C55 C60 -2.7(9) . . . . ?
C60 C55 C56 C57 2.1(12) . . . . ?
C54 C55 C56 C57 -178.4(9) . . . . ?
C55 C56 C57 C58 -1.7(13) . . . . ?
C56 C57 C58 C59 -0.1(14) . . . . ?
C57 C58 C59 C60 1.4(12) . . . . ?
C58 C59 C60 C55 -0.9(12) . . . . ?
C58 C59 C60 C61 177.9(8) . . . . ?
C56 C55 C60 C59 -0.8(12) . . . . ?
C54 C55 C60 C59 179.5(7) . . . . ?
C56 C55 C60 C61 -179.9(7) . . . . ?
C54 C55 C60 C61 0.5(8) . . . . ?
C62 N14 C61 N13 -4.8(13) . . . . ?
C62 N14 C61 C60 176.7(7) . . . . ?
C54 N13 C61 N14 178.0(8) . . . . ?
Sc2 N13 C61 N14 -21.0(12) . . . . ?
C54 N13 C61 C60 -3.4(9) . . . . ?
Sc2 N13 C61 C60 157.7(5) . . . . ?
C59 C60 C61 N14 1.6(14) . . . . ?
C55 C60 C61 N14 -179.5(7) . . . . ?
C59 C60 C61 N13 -177.2(8) . . . . ?
C55 C60 C61 N13 1.7(9) . . . . ?
C61 N14 C62 N15 2.3(12) . . . . ?
C61 N14 C62 C63 -177.7(7) . . . . ?
C69 N15 C62 N14 -177.6(7) . . . . ?
Sc2 N15 C62 N14 26.1(11) . . . . ?
C69 N15 C62 C63 2.4(8) . . . . ?
Sc2 N15 C62 C63 -153.9(5) . . . . ?
N14 C62 C63 C64 -2.2(13) . . . . ?
N15 C62 C63 C64 177.8(8) . . . . ?
N14 C62 C63 C68 178.2(7) . . . . ?
N15 C62 C63 C68 -1.8(9) . . . . ?
C68 C63 C64 C65 1.4(12) . . . . ?
C62 C63 C64 C65 -178.1(8) . . . . ?
C63 C64 C65 C66 -1.6(12) . . . . ?
C64 C65 C66 C67 1.5(13) . . . . ?
C65 C66 C67 C68 -1.2(11) . . . . ?
C66 C67 C68 C63 1.0(11) . . . . ?
C66 C67 C68 C69 178.4(8) . . . . ?
C64 C63 C68 C67 -1.2(12) . . . . ?
C62 C63 C68 C67 178.4(7) . . . . ?
C64 C63 C68 C69 -179.1(7) . . . . ?
C62 C63 C68 C69 0.5(9) . . . . ?
C38 N16 C69 N15 -6.3(12) . . . . ?
C38 N16 C69 C68 174.6(7) . . . . ?
C62 N15 C69 N16 178.7(7) . . . . ?
Sc2 N15 C69 N16 -25.2(10) . . . . ?
C62 N15 C69 C68 -2.1(8) . . . . ?
Sc2 N15 C69 C68 154.0(5) . . . . ?
C67 C68 C69 N16 2.6(13) . . . . ?
C63 C68 C69 N16 -179.8(7) . . . . ?
C67 C68 C69 N15 -176.7(8) . . . . ?
C63 C68 C69 N15 1.0(9) . . . . ?
C74 C70 C71 C72 0.0(10) . . . . ?
Sc2 C70 C71 C72 66.6(6) . . . . ?
C74 C70 C71 Sc2 -66.6(6) . . . . ?
C70 C71 C72 C73 -1.7(10) . . . . ?
Sc2 C71 C72 C73 65.1(7) . . . . ?
C70 C71 C72 Sc2 -66.7(6) . . . . ?
C71 C72 C73 C74 2.7(11) . . . . ?
Sc2 C72 C73 C74 68.0(7) . . . . ?
C71 C72 C73 Sc2 -65.4(6) . . . . ?
C72 C73 C74 C70 -2.6(10) . . . . ?
Sc2 C73 C74 C70 65.4(6) . . . . ?
C72 C73 C74 Sc2 -68.0(7) . . . . ?
C71 C70 C74 C73 1.6(10) . . . . ?
Sc2 C70 C74 C73 -64.9(6) . . . . ?
C71 C70 C74 Sc2 66.5(6) . . . . ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Hexanes'
_chemical_properties_physical    Air-sensitive
_refine_special_details          Twin
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PcScCpStar
_database_code_depnum_ccdc_archive 'CCDC 1038113'
_audit_update_record             
;
2014-12-06 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C45 H37 N8 O0.75 Sc'
_chemical_formula_moiety         'C45 H37 N8 O0.75 Sc'
_chemical_formula_weight         746.78
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

#------------------------------------------------
_cell_length_a                   16.1402(3)
_cell_length_b                   21.4116(3)
_cell_length_c                   21.6902(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7495.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      68.43

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?

_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             3120
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_T_max  0.7531

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            40391
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         68.592
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             7053
_reflns_number_gt                5752
_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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0923P)²]
 where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         7053
_refine_ls_number_parameters     525
_refine_ls_number_restraints     546
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         0.875
_refine_diff_density_min         -0.466

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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 0.78456(5) 0.40887(4) 0.2500 0.0334(3) Uani 1 2 d S TU P . .
Sc2 Sc 0.37812(5) 0.32789(4) 0.2500 0.0352(3) Uani 1 2 d S TU P . .
O1 O 0.0379(5) 0.3582(7) 0.5393(5) 0.241(7) Uani 0.75 1 d . U P . .
N1 N 0.6534(2) 0.43101(16) 0.2500 0.0313(8) Uani 1 2 d S TU P . .
N2 N 0.62986(16) 0.43988(12) 0.36002(14) 0.0347(6) Uani 1 1 d . U . . .
N3 N 0.75054(16) 0.37544(12) 0.34070(15) 0.0374(7) Uani 1 1 d . U . . .
N4 N 0.86468(18) 0.30385(13) 0.35996(19) 0.0496(8) Uani 1 1 d . U . . .
N5 N 0.8487(2) 0.31981(17) 0.2500 0.0435(10) Uani 1 2 d S TU P . .
N6 N 0.3172(2) 0.41787(17) 0.2500 0.0413(10) Uani 1 2 d S TU P . .
N7 N 0.30310(17) 0.43577(13) 0.36020(18) 0.0476(8) Uani 1 1 d . U . . .
N8 N 0.41282(16) 0.36036(12) 0.34099(16) 0.0387(7) Uani 1 1 d . U . . .
N9 N 0.53473(16) 0.29699(12) 0.36019(15) 0.0361(6) Uani 1 1 d . U . . .
N10 N 0.5088(2) 0.30445(16) 0.2500 0.0333(9) Uani 1 2 d S TU P . .
C1 C 0.1011(7) 0.3425(7) 0.5530(6) 0.158(5) Uani 0.75 1 d . U P . .
H1A H 0.1011 0.2972 0.5621 0.189 Uiso 0.75 1 calc R U P . .
H1B H 0.1197 0.3652 0.5903 0.189 Uiso 0.75 1 calc R U P . .
C2 C 0.1535(9) 0.3556(9) 0.5033(8) 0.231(9) Uani 0.75 1 d . U P . .
H2A H 0.2087 0.3690 0.5180 0.278 Uiso 0.75 1 calc R U P . .
H2B H 0.1603 0.3183 0.4768 0.278 Uiso 0.75 1 calc R U P . .
C3 C 0.1146(9) 0.4038(9) 0.4708(7) 0.209(8) Uani 0.75 1 d . U P . .
H3A H 0.1358 0.4455 0.4824 0.251 Uiso 0.75 1 calc R U P . .
H3B H 0.1182 0.3981 0.4256 0.251 Uiso 0.75 1 calc R U P . .
C4 C 0.0438(10) 0.3938(12) 0.4911(9) 0.280(12) Uani 0.75 1 d . U P . .
H4A H 0.0106 0.3748 0.4576 0.336 Uiso 0.75 1 calc R U P . .
H4B H 0.0183 0.4346 0.5011 0.336 Uiso 0.75 1 calc R U P . .
C5 C 0.42079(19) 0.55243(15) 0.28225(18) 0.0400(8) Uani 1 1 d . U . . .
H5 H 0.3800 0.5760 0.3036 0.048 Uiso 1 1 calc R U . . .
C6 C 0.47873(19) 0.51888(14) 0.31571(19) 0.0378(8) Uani 1 1 d . U . . .
H6 H 0.4777 0.5180 0.3595 0.045 Uiso 1 1 calc R U . . .
C7 C 0.53871(18) 0.48631(13) 0.28218(16) 0.0319(7) Uani 1 1 d . U . . .
C8 C 0.61107(18) 0.45008(14) 0.30155(17) 0.0316(7) Uani 1 1 d . U . . .
C9 C 0.6939(2) 0.40479(14) 0.37779(18) 0.0358(7) Uani 1 1 d . U . . .
C10 C 0.7133(2) 0.39243(16) 0.44207(19) 0.0425(8) Uani 1 1 d . U . . .
C11 C 0.6798(3) 0.41338(18) 0.4974(2) 0.0520(10) Uani 1 1 d . U . . .
H11 H 0.6323 0.4396 0.4980 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7180(3) 0.3948(2) 0.5517(2) 0.0670(12) Uani 1 1 d . U . . .
H12 H 0.6968 0.4091 0.5900 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7871(3) 0.3555(2) 0.5511(3) 0.0711(13) Uani 1 1 d . U . . .
H13 H 0.8122 0.3438 0.5890 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8197(3) 0.3331(2) 0.4961(2) 0.0611(11) Uani 1 1 d . U . . .
H14 H 0.8659 0.3056 0.4958 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7827(2) 0.35231(16) 0.4418(2) 0.0472(9) Uani 1 1 d . U . . .
C16 C 0.8032(2) 0.34155(15) 0.3780(2) 0.0434(8) Uani 1 1 d . U . . .
C17 C 0.8827(2) 0.29285(15) 0.3014(2) 0.0471(9) Uani 1 1 d . U . . .
C18 C 0.94533(19) 0.24733(16) 0.2817(2) 0.0556(12) Uani 1 1 d . U . . .
C19 C 0.9992(2) 0.20945(16) 0.3161(3) 0.0706(15) Uani 1 1 d . U . . .
H19 H 0.9985 0.2090 0.3599 0.085 Uiso 1 1 calc R U . . .
C20 C 1.0538(2) 0.17251(17) 0.2822(3) 0.086(2) Uani 1 1 d . U . . .
H20 H 1.0921 0.1466 0.3035 0.103 Uiso 1 1 calc R U . . .
C21 C 0.8206(2) 0.51759(17) 0.2186(2) 0.0690(15) Uani 1 1 d . U . . .
C22 C 0.8850(3) 0.47906(18) 0.1979(2) 0.0533(10) Uani 1 1 d . U . . .
C23 C 0.9251(3) 0.4551(2) 0.2500 0.0411(12) Uani 1 2 d S TU P . .
C24 C 0.7654(4) 0.5564(3) 0.1767(5) 0.177(5) Uani 1 1 d . U . . .
H24A H 0.7097 0.5588 0.1944 0.266 Uiso 1 1 calc R U . . .
H24B H 0.7625 0.5368 0.1359 0.266 Uiso 1 1 calc R U . . .
H24C H 0.7884 0.5985 0.1728 0.266 Uiso 1 1 calc R U . . .
C25 C 0.9117(5) 0.4707(3) 0.1330(3) 0.134(3) Uani 1 1 d . U . . .
H25A H 0.9394 0.4302 0.1285 0.202 Uiso 1 1 calc R U . . .
H25B H 0.9502 0.5042 0.1216 0.202 Uiso 1 1 calc R U . . .
H25C H 0.8632 0.4721 0.1058 0.202 Uiso 1 1 calc R U . . .
C26 C 1.0011(3) 0.4145(3) 0.2500 0.100(3) Uani 1 2 d S TU P . .
H26A H 1.0063 0.3936 0.2900 0.150 Uiso 0.5 1 calc R U P . .
H26B H 1.0503 0.4403 0.2426 0.150 Uiso 0.5 1 calc R U P . .
H26C H 0.9964 0.3830 0.2174 0.150 Uiso 0.5 1 calc R U P . .
C27 C 0.1058(2) 0.55943(16) 0.2822(3) 0.0738(17) Uani 1 1 d . U . . .
H27 H 0.0661 0.5841 0.3034 0.089 Uiso 1 1 calc R U . . .
C28 C 0.1621(2) 0.52437(16) 0.3161(3) 0.0673(14) Uani 1 1 d . U . . .
H28 H 0.1628 0.5249 0.3599 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2179(2) 0.48825(15) 0.2820(2) 0.0536(11) Uani 1 1 d . U . . .
C30 C 0.2827(2) 0.44459(15) 0.3014(2) 0.0462(9) Uani 1 1 d . U . . .
C31 C 0.3650(2) 0.39857(15) 0.3779(2) 0.0420(8) Uani 1 1 d . U . . .
C32 C 0.3931(2) 0.39464(16) 0.4413(2) 0.0466(9) Uani 1 1 d . U . . .
C33 C 0.3680(2) 0.4231(2) 0.4959(2) 0.0588(11) Uani 1 1 d . U . . .
H33 H 0.3222 0.4511 0.4964 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4108(3) 0.4100(2) 0.5490(2) 0.0650(12) Uani 1 1 d . U . . .
H34 H 0.3942 0.4292 0.5865 0.078 Uiso 1 1 calc R U . . .
C35 C 0.4784(3) 0.3690(2) 0.5494(2) 0.0619(12) Uani 1 1 d . U . . .
H35 H 0.5070 0.3609 0.5868 0.074 Uiso 1 1 calc R U . . .
C36 C 0.5039(2) 0.34006(18) 0.4952(2) 0.0490(9) Uani 1 1 d . U . . .
H36 H 0.5494 0.3119 0.4951 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4613(2) 0.35341(16) 0.4413(2) 0.0432(8) Uani 1 1 d . U . . .
C38 C 0.4725(2) 0.33406(14) 0.37810(18) 0.0379(8) Uani 1 1 d . U . . .
C39 C 0.55139(19) 0.28511(14) 0.30131(17) 0.0331(7) Uani 1 1 d . U . . .
C40 C 0.62316(17) 0.24838(14) 0.28202(17) 0.0333(7) Uani 1 1 d . U . . .
C41 C 0.68378(19) 0.21688(14) 0.31563(18) 0.0360(8) Uani 1 1 d . U . . .
H41 H 0.6846 0.2177 0.3594 0.043 Uiso 1 1 calc R U . . .
C42 C 0.74256(19) 0.18444(15) 0.28216(18) 0.0387(8) Uani 1 1 d . U . . .
H42 H 0.7840 0.1616 0.3035 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2454(2) 0.27795(17) 0.2186(2) 0.0541(11) Uani 1 1 d . U . . .
C44 C 0.3093(3) 0.23931(19) 0.1975(2) 0.0607(11) Uani 1 1 d . U . . .
C45 C 0.3503(3) 0.2148(2) 0.2500 0.0598(16) Uani 1 2 d S TU P . .
C46 C 0.1823(3) 0.3110(3) 0.1786(4) 0.107(3) Uani 1 1 d . U . . .
H46A H 0.1672 0.3509 0.1977 0.161 Uiso 1 1 calc R U . . .
H46B H 0.1328 0.2848 0.1746 0.161 Uiso 1 1 calc R U . . .
H46C H 0.2061 0.3186 0.1377 0.161 Uiso 1 1 calc R U . . .
C47 C 0.3261(5) 0.2244(3) 0.1309(3) 0.124(3) Uani 1 1 d . U . . .
H47A H 0.3842 0.2121 0.1261 0.185 Uiso 1 1 calc R U . . .
H47B H 0.3149 0.2613 0.1056 0.185 Uiso 1 1 calc R U . . .
H47C H 0.2902 0.1900 0.1177 0.185 Uiso 1 1 calc R U . . .
C48 C 0.4193(4) 0.1682(3) 0.2500 0.141(5) Uani 1 2 d S TU P . .
H48A H 0.4361 0.1595 0.2074 0.211 Uiso 0.25 1 calc R U P . .
H48B H 0.4666 0.1851 0.2729 0.211 Uiso 0.25 1 calc R U P . .
H48C H 0.4004 0.1295 0.2696 0.211 Uiso 0.25 1 calc R U P . .
H48D H 0.4326 0.1566 0.2926 0.211 Uiso 0.25 1 calc R U P . .
H48E H 0.4022 0.1309 0.2271 0.211 Uiso 0.25 1 calc R U P . .
H48F H 0.4683 0.1865 0.2304 0.211 Uiso 0.25 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 N3 2.164(3) 6_556 ?
Sc1 N3 2.164(3) . ?
Sc1 N1 2.169(4) . ?
Sc1 N5 2.170(4) . ?
Sc1 C23 2.475(4) . ?
Sc1 C22 2.482(4) . ?
Sc1 C22 2.482(4) 6_556 ?
Sc1 C21 2.494(4) . ?
Sc1 C21 2.495(4) 6_556 ?
Sc2 N6 2.163(4) . ?
Sc2 N8 2.166(3) . ?
Sc2 N8 2.166(3) 6_556 ?
Sc2 N10 2.168(4) . ?
Sc2 C45 2.462(5) . ?
Sc2 C44 2.476(4) 6_556 ?
Sc2 C44 2.476(4) . ?
Sc2 C43 2.489(3) . ?
Sc2 C43 2.489(3) 6_556 ?
O1 C1 1.115(13) . ?
O1 C4 1.297(17) . ?
N1 C8 1.373(4) . ?
N1 C8 1.373(4) 6_556 ?
N2 C8 1.322(5) . ?
N2 C9 1.335(4) . ?
N3 C9 1.370(5) . ?
N3 C16 1.380(4) . ?
N4 C17 1.324(6) . ?
N4 C16 1.337(5) . ?
N5 C17 1.371(5) 6_556 ?
N5 C17 1.371(5) . ?
N6 C30 1.371(5) 6_556 ?
N6 C30 1.371(5) . ?
N7 C30 1.331(6) . ?
N7 C31 1.335(5) . ?
N8 C38 1.375(5) . ?
N8 C31 1.381(4) . ?
N9 C39 1.330(5) . ?
N9 C38 1.339(4) . ?
N10 C39 1.372(4) 6_556 ?
N10 C39 1.372(4) . ?
C1 C2 1.399(15) . ?
C1 C4 1.967(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.398(18) . ?
C2 C4 1.97(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.242(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.385(5) . ?
C5 C5 1.399(8) 6_556 ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 C7 1.396(7) 6_556 ?
C7 C8 1.464(4) . ?
C9 C10 1.453(5) . ?
C10 C11 1.390(6) . ?
C10 C15 1.412(5) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(6) . ?
C17 C18 1.468(5) . ?
C18 C18 1.374(10) 6_556 ?
C18 C19 1.404(6) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9500 . ?
C20 C20 1.398(12) 6_556 ?
C20 H20 0.9500 . ?
C21 C21 1.363(11) 6_556 ?
C21 C22 1.400(6) . ?
C21 C24 1.520(6) . ?
C22 C23 1.400(5) . ?
C22 C25 1.484(7) . ?
C23 C22 1.400(5) 6_556 ?
C23 C26 1.505(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.391(6) . ?
C27 C27 1.395(11) 6_556 ?
C27 H27 0.9500 . ?
C28 C29 1.399(6) . ?
C28 H28 0.9500 . ?
C29 C29 1.386(10) 6_556 ?
C29 C30 1.464(5) . ?
C31 C32 1.450(6) . ?
C32 C33 1.393(6) . ?
C32 C37 1.410(5) . ?
C33 C34 1.373(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.444(5) . ?
C39 C40 1.461(4) . ?
C40 C40 1.389(7) 6_556 ?
C40 C41 1.394(5) . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C42 C42 1.395(8) 6_556 ?
C42 H42 0.9500 . ?
C43 C43 1.363(9) 6_556 ?
C43 C44 1.398(6) . ?
C43 C46 1.513(6) . ?
C44 C45 1.418(6) . ?
C44 C47 1.503(7) . ?
C45 C44 1.418(6) 6_556 ?
C45 C48 1.496(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Sc1 N3 130.73(15) 6_556 . ?
N3 Sc1 N1 79.90(8) 6_556 . ?
N3 Sc1 N1 79.90(8) . . ?
N3 Sc1 N5 80.23(8) 6_556 . ?
N3 Sc1 N5 80.23(8) . . ?
N1 Sc1 N5 131.11(14) . . ?
N3 Sc1 C23 111.40(8) 6_556 . ?
N3 Sc1 C23 111.40(8) . . ?
N1 Sc1 C23 143.78(14) . . ?
N5 Sc1 C23 85.11(15) . . ?
N3 Sc1 C22 87.25(12) 6_556 . ?
N3 Sc1 C22 141.23(13) . . ?
N1 Sc1 C22 120.31(13) . . ?
N5 Sc1 C22 102.76(14) . . ?
C23 Sc1 C22 32.80(11) . . ?
N3 Sc1 C22 141.23(13) 6_556 6_556 ?
N3 Sc1 C22 87.25(12) . 6_556 ?
N1 Sc1 C22 120.31(13) . 6_556 ?
N5 Sc1 C22 102.76(14) . 6_556 ?
C23 Sc1 C22 32.80(11) . 6_556 ?
C22 Sc1 C22 54.2(2) . 6_556 ?
N3 Sc1 C21 96.87(14) 6_556 . ?
N3 Sc1 C21 128.03(15) . . ?
N1 Sc1 C21 91.36(13) . . ?
N5 Sc1 C21 135.15(14) . . ?
C23 Sc1 C21 54.03(13) . . ?
C22 Sc1 C21 32.67(15) . . ?
C22 Sc1 C21 53.62(14) 6_556 . ?
N3 Sc1 C21 128.03(15) 6_556 6_556 ?
N3 Sc1 C21 96.87(14) . 6_556 ?
N1 Sc1 C21 91.36(13) . 6_556 ?
N5 Sc1 C21 135.15(14) . 6_556 ?
C23 Sc1 C21 54.03(13) . 6_556 ?
C22 Sc1 C21 53.62(14) . 6_556 ?
C22 Sc1 C21 32.67(15) 6_556 6_556 ?
C21 Sc1 C21 31.7(2) . 6_556 ?
N6 Sc2 N8 80.31(8) . . ?
N6 Sc2 N8 80.31(8) . 6_556 ?
N8 Sc2 N8 131.32(15) . 6_556 ?
N6 Sc2 N10 130.42(14) . . ?
N8 Sc2 N10 79.79(8) . . ?
N8 Sc2 N10 79.79(8) 6_556 . ?
N6 Sc2 C45 142.44(16) . . ?
N8 Sc2 C45 111.27(8) . . ?
N8 Sc2 C45 111.27(8) 6_556 . ?
N10 Sc2 C45 87.14(16) . . ?
N6 Sc2 C44 118.57(15) . 6_556 ?
N8 Sc2 C44 86.71(14) . 6_556 ?
N8 Sc2 C44 141.37(14) 6_556 6_556 ?
N10 Sc2 C44 105.04(14) . 6_556 ?
C45 Sc2 C44 33.38(13) . 6_556 ?
N6 Sc2 C44 118.57(15) . . ?
N8 Sc2 C44 141.37(14) . . ?
N8 Sc2 C44 86.71(14) 6_556 . ?
N10 Sc2 C44 105.04(14) . . ?
C45 Sc2 C44 33.38(13) . . ?
C44 Sc2 C44 54.8(2) 6_556 . ?
N6 Sc2 C43 89.51(13) . . ?
N8 Sc2 C43 127.58(13) . . ?
N8 Sc2 C43 96.37(13) 6_556 . ?
N10 Sc2 C43 137.54(13) . . ?
C45 Sc2 C43 54.59(15) . . ?
C44 Sc2 C43 53.89(14) 6_556 . ?
C44 Sc2 C43 32.72(14) . . ?
N6 Sc2 C43 89.51(13) . 6_556 ?
N8 Sc2 C43 96.37(13) . 6_556 ?
N8 Sc2 C43 127.58(13) 6_556 6_556 ?
N10 Sc2 C43 137.54(13) . 6_556 ?
C45 Sc2 C43 54.59(15) . 6_556 ?
C44 Sc2 C43 32.72(14) 6_556 6_556 ?
C44 Sc2 C43 53.89(14) . 6_556 ?
C43 Sc2 C43 31.8(2) . 6_556 ?
C1 O1 C4 109.0(13) . . ?
C8 N1 C8 109.1(4) . 6_556 ?
C8 N1 Sc1 123.44(19) . . ?
C8 N1 Sc1 123.45(19) 6_556 . ?
C8 N2 C9 123.2(3) . . ?
C9 N3 C16 107.9(3) . . ?
C9 N3 Sc1 123.5(2) . . ?
C16 N3 Sc1 123.4(2) . . ?
C17 N4 C16 123.5(3) . . ?
C17 N5 C17 108.9(4) 6_556 . ?
C17 N5 Sc1 124.1(2) 6_556 . ?
C17 N5 Sc1 124.1(2) . . ?
C30 N6 C30 108.8(4) 6_556 . ?
C30 N6 Sc2 123.8(2) 6_556 . ?
C30 N6 Sc2 123.8(2) . . ?
C30 N7 C31 123.1(3) . . ?
C38 N8 C31 107.1(3) . . ?
C38 N8 Sc2 125.6(2) . . ?
C31 N8 Sc2 125.1(2) . . ?
C39 N9 C38 123.0(3) . . ?
C39 N10 C39 108.4(4) 6_556 . ?
C39 N10 Sc2 123.86(19) 6_556 . ?
C39 N10 Sc2 123.86(19) . . ?
O1 C1 C2 106.6(12) . . ?
O1 C1 C4 38.6(8) . . ?
C2 C1 C4 69.2(9) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
C4 C1 H1A 133.0 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C4 C1 H1B 115.3 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 105.4(13) . . ?
C3 C2 C4 38.9(8) . . ?
C1 C2 C4 69.2(9) . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C4 C2 H2A 137.1 . . ?
C3 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C4 C2 H2B 110.9 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C2 96.1(14) . . ?
C4 C3 H3A 112.5 . . ?
C2 C3 H3A 112.5 . . ?
C4 C3 H3B 112.5 . . ?
C2 C3 H3B 112.5 . . ?
H3A C3 H3B 110.0 . . ?
C3 C4 O1 117.0(15) . . ?
C3 C4 C1 84.6(11) . . ?
O1 C4 C1 32.4(6) . . ?
C3 C4 C2 45.0(9) . . ?
O1 C4 C2 73.4(10) . . ?
C1 C4 C2 41.7(6) . . ?
C3 C4 H4A 108.0 . . ?
O1 C4 H4A 108.0 . . ?
C1 C4 H4A 121.8 . . ?
C2 C4 H4A 114.6 . . ?
C3 C4 H4B 108.0 . . ?
O1 C4 H4B 108.0 . . ?
C1 C4 H4B 122.5 . . ?
C2 C4 H4B 135.4 . . ?
H4A C4 H4B 107.3 . . ?
C6 C5 C5 121.6(2) . 6_556 ?
C6 C5 H5 119.2 . . ?
C5 C5 H5 119.2 6_556 . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C7 C7 C6 121.4(2) 6_556 . ?
C7 C7 C8 106.7(2) 6_556 . ?
C6 C7 C8 131.9(3) . . ?
N2 C8 N1 128.2(3) . . ?
N2 C8 C7 123.1(3) . . ?
N1 C8 C7 108.7(3) . . ?
N2 C9 N3 127.2(3) . . ?
N2 C9 C10 123.1(3) . . ?
N3 C9 C10 109.7(3) . . ?
C11 C10 C15 120.6(4) . . ?
C11 C10 C9 133.3(4) . . ?
C15 C10 C9 106.1(4) . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C10 121.3(4) . . ?
C14 C15 C16 132.1(4) . . ?
C10 C15 C16 106.5(3) . . ?
N4 C16 N3 127.1(4) . . ?
N4 C16 C15 123.2(3) . . ?
N3 C16 C15 109.7(3) . . ?
N4 C17 N5 128.1(3) . . ?
N4 C17 C18 123.3(4) . . ?
N5 C17 C18 108.6(4) . . ?
C18 C18 C19 122.1(3) 6_556 . ?
C18 C18 C17 107.0(3) 6_556 . ?
C19 C18 C17 130.9(5) . . ?
C20 C19 C18 116.0(5) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C19 C20 C20 121.8(3) . 6_556 ?
C19 C20 H20 119.1 . . ?
C20 C20 H20 119.1 6_556 . ?
C21 C21 C22 108.7(3) 6_556 . ?
C21 C21 C24 126.7(5) 6_556 . ?
C22 C21 C24 124.4(6) . . ?
C21 C21 Sc1 74.15(12) 6_556 . ?
C22 C21 Sc1 73.2(2) . . ?
C24 C21 Sc1 122.4(3) . . ?
C23 C22 C21 107.5(4) . . ?
C23 C22 C25 126.0(5) . . ?
C21 C22 C25 126.2(5) . . ?
C23 C22 Sc1 73.3(2) . . ?
C21 C22 Sc1 74.1(2) . . ?
C25 C22 Sc1 123.3(3) . . ?
C22 C23 C22 107.7(5) . 6_556 ?
C22 C23 C26 126.1(3) . . ?
C22 C23 C26 126.1(3) 6_556 . ?
C22 C23 Sc1 73.9(2) . . ?
C22 C23 Sc1 73.9(2) 6_556 . ?
C26 C23 Sc1 121.1(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C27 122.0(3) . 6_556 ?
C28 C27 H27 119.0 . . ?
C27 C27 H27 119.0 6_556 . ?
C27 C28 C29 116.0(5) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 H28 122.0 . . ?
C29 C29 C28 122.0(3) 6_556 . ?
C29 C29 C30 106.7(3) 6_556 . ?
C28 C29 C30 131.3(5) . . ?
N7 C30 N6 128.3(3) . . ?
N7 C30 C29 122.9(4) . . ?
N6 C30 C29 108.8(4) . . ?
N7 C31 N8 127.2(4) . . ?
N7 C31 C32 122.8(3) . . ?
N8 C31 C32 109.9(3) . . ?
C33 C32 C37 120.1(4) . . ?
C33 C32 C31 133.6(4) . . ?
C37 C32 C31 106.3(3) . . ?
C34 C33 C32 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.6(4) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 118.3(4) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C36 C37 C32 121.1(4) . . ?
C36 C37 C38 132.8(3) . . ?
C32 C37 C38 106.1(4) . . ?
N9 C38 N8 126.8(4) . . ?
N9 C38 C37 122.6(3) . . ?
N8 C38 C37 110.6(3) . . ?
N9 C39 N10 128.3(3) . . ?
N9 C39 C40 122.6(3) . . ?
N10 C39 C40 109.1(3) . . ?
C40 C40 C41 121.5(2) 6_556 . ?
C40 C40 C39 106.6(2) 6_556 . ?
C41 C40 C39 131.8(3) . . ?
C42 C41 C40 116.8(4) . . ?
C42 C41 H41 121.6 . . ?
C40 C41 H41 121.6 . . ?
C41 C42 C42 121.7(2) . 6_556 ?
C41 C42 H42 119.2 . . ?
C42 C42 H42 119.2 6_556 . ?
C43 C43 C44 109.1(3) 6_556 . ?
C43 C43 C46 125.0(4) 6_556 . ?
C44 C43 C46 125.8(5) . . ?
C43 C43 Sc2 74.11(11) 6_556 . ?
C44 C43 Sc2 73.1(2) . . ?
C46 C43 Sc2 122.4(3) . . ?
C43 C44 C45 107.4(4) . . ?
C43 C44 C47 125.0(6) . . ?
C45 C44 C47 127.5(5) . . ?
C43 C44 Sc2 74.1(2) . . ?
C45 C44 Sc2 72.8(3) . . ?
C47 C44 Sc2 121.6(3) . . ?
C44 C45 C44 106.9(5) 6_556 . ?
C44 C45 C48 126.5(3) 6_556 . ?
C44 C45 C48 126.5(3) . . ?
C44 C45 Sc2 73.8(2) 6_556 . ?
C44 C45 Sc2 73.8(2) . . ?
C48 C45 Sc2 121.4(4) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48 H48D 109.5 . . ?
H48A C48 H48D 141.1 . . ?
H48B C48 H48D 56.3 . . ?
H48C C48 H48D 56.3 . . ?
C45 C48 H48E 109.5 . . ?
H48A C48 H48E 56.3 . . ?
H48B C48 H48E 141.1 . . ?
H48C C48 H48E 56.3 . . ?
H48D C48 H48E 109.5 . . ?
C45 C48 H48F 109.5 . . ?
H48A C48 H48F 56.3 . . ?
H48B C48 H48F 56.3 . . ?
H48C C48 H48F 141.1 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 O1 C1 C2 -15(3) . . . . ?
O1 C1 C2 C3 24(2) . . . . ?
C4 C1 C2 C3 14.3(17) . . . . ?
O1 C1 C2 C4 9.7(18) . . . . ?
C1 C2 C3 C4 -22(2) . . . . ?
C2 C3 C4 O1 15(3) . . . . ?
C2 C3 C4 C1 14.7(17) . . . . ?
C1 O1 C4 C3 -1(4) . . . . ?
C1 O1 C4 C2 10.3(19) . . . . ?
C5 C5 C6 C7 1.7(3) 6_556 . . . ?
C5 C6 C7 C7 -1.7(3) . . . 6_556 ?
C5 C6 C7 C8 175.5(3) . . . . ?
C9 N2 C8 N1 -3.9(5) . . . . ?
C9 N2 C8 C7 177.3(3) . . . . ?
C8 N1 C8 N2 178.23(19) 6_556 . . . ?
Sc1 N1 C8 N2 -23.8(5) . . . . ?
C8 N1 C8 C7 -2.8(4) 6_556 . . . ?
Sc1 N1 C8 C7 155.2(2) . . . . ?
C7 C7 C8 N2 -179.3(2) 6_556 . . . ?
C6 C7 C8 N2 3.2(5) . . . . ?
C7 C7 C8 N1 1.7(3) 6_556 . . . ?
C6 C7 C8 N1 -175.8(3) . . . . ?
C8 N2 C9 N3 1.6(5) . . . . ?
C8 N2 C9 C10 -178.5(3) . . . . ?
C16 N3 C9 N2 -176.7(3) . . . . ?
Sc1 N3 C9 N2 28.1(4) . . . . ?
C16 N3 C9 C10 3.3(3) . . . . ?
Sc1 N3 C9 C10 -151.8(2) . . . . ?
N2 C9 C10 C11 -4.5(6) . . . . ?
N3 C9 C10 C11 175.5(4) . . . . ?
N2 C9 C10 C15 178.0(3) . . . . ?
N3 C9 C10 C15 -2.0(4) . . . . ?
C15 C10 C11 C12 1.6(5) . . . . ?
C9 C10 C11 C12 -175.6(4) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C10 -1.0(6) . . . . ?
C13 C14 C15 C16 175.6(4) . . . . ?
C11 C10 C15 C14 -0.5(5) . . . . ?
C9 C10 C15 C14 177.3(3) . . . . ?
C11 C10 C15 C16 -177.9(3) . . . . ?
C9 C10 C15 C16 0.0(4) . . . . ?
C17 N4 C16 N3 -1.3(5) . . . . ?
C17 N4 C16 C15 178.6(3) . . . . ?
C9 N3 C16 N4 176.5(3) . . . . ?
Sc1 N3 C16 N4 -28.3(5) . . . . ?
C9 N3 C16 C15 -3.4(4) . . . . ?
Sc1 N3 C16 C15 151.8(2) . . . . ?
C14 C15 C16 N4 5.2(6) . . . . ?
C10 C15 C16 N4 -177.8(3) . . . . ?
C14 C15 C16 N3 -174.9(4) . . . . ?
C10 C15 C16 N3 2.1(4) . . . . ?
C16 N4 C17 N5 5.3(6) . . . . ?
C16 N4 C17 C18 -174.5(3) . . . . ?
C17 N5 C17 N4 -177.3(2) 6_556 . . . ?
Sc1 N5 C17 N4 21.0(5) . . . . ?
C17 N5 C17 C18 2.5(5) 6_556 . . . ?
Sc1 N5 C17 C18 -159.2(2) . . . . ?
N4 C17 C18 C18 178.3(3) . . . 6_556 ?
N5 C17 C18 C18 -1.5(3) . . . 6_556 ?
N4 C17 C18 C19 -2.8(6) . . . . ?
N5 C17 C18 C19 177.4(4) . . . . ?
C18 C18 C19 C20 1.0(4) 6_556 . . . ?
C17 C18 C19 C20 -177.7(3) . . . . ?
C18 C19 C20 C20 -1.0(4) . . . 6_556 ?
C21 C21 C22 C23 -0.1(3) 6_556 . . . ?
C24 C21 C22 C23 175.5(4) . . . . ?
Sc1 C21 C22 C23 -66.3(3) . . . . ?
C21 C21 C22 C25 -173.9(3) 6_556 . . . ?
C24 C21 C22 C25 1.7(6) . . . . ?
Sc1 C21 C22 C25 119.9(4) . . . . ?
C21 C21 C22 Sc1 66.20(10) 6_556 . . . ?
C24 C21 C22 Sc1 -118.2(4) . . . . ?
C21 C22 C23 C22 0.1(5) . . . 6_556 ?
C25 C22 C23 C22 173.9(3) . . . 6_556 ?
Sc1 C22 C23 C22 -66.7(3) . . . 6_556 ?
C21 C22 C23 C26 -176.2(4) . . . . ?
C25 C22 C23 C26 -2.3(7) . . . . ?
Sc1 C22 C23 C26 117.0(5) . . . . ?
C21 C22 C23 Sc1 66.8(3) . . . . ?
C25 C22 C23 Sc1 -119.3(4) . . . . ?
C27 C27 C28 C29 -1.1(4) 6_556 . . . ?
C27 C28 C29 C29 1.1(4) . . . 6_556 ?
C27 C28 C29 C30 -177.5(3) . . . . ?
C31 N7 C30 N6 1.8(6) . . . . ?
C31 N7 C30 C29 -176.3(3) . . . . ?
C30 N6 C30 N7 -174.3(2) 6_556 . . . ?
Sc2 N6 C30 N7 26.6(5) . . . . ?
C30 N6 C30 C29 4.0(5) 6_556 . . . ?
Sc2 N6 C30 C29 -155.2(2) . . . . ?
C29 C29 C30 N7 175.9(3) 6_556 . . . ?
C28 C29 C30 N7 -5.3(6) . . . . ?
C29 C29 C30 N6 -2.4(3) 6_556 . . . ?
C28 C29 C30 N6 176.3(4) . . . . ?
C30 N7 C31 N8 -5.4(5) . . . . ?
C30 N7 C31 C32 172.7(3) . . . . ?
C38 N8 C31 N7 176.0(3) . . . . ?
Sc2 N8 C31 N7 -20.1(5) . . . . ?
C38 N8 C31 C32 -2.3(3) . . . . ?
Sc2 N8 C31 C32 161.6(2) . . . . ?
N7 C31 C32 C33 0.9(6) . . . . ?
N8 C31 C32 C33 179.3(4) . . . . ?
N7 C31 C32 C37 -177.1(3) . . . . ?
N8 C31 C32 C37 1.2(4) . . . . ?
C37 C32 C33 C34 -0.1(6) . . . . ?
C31 C32 C33 C34 -178.0(4) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C35 C36 C37 C32 -0.8(5) . . . . ?
C35 C36 C37 C38 177.5(4) . . . . ?
C33 C32 C37 C36 0.6(5) . . . . ?
C31 C32 C37 C36 179.0(3) . . . . ?
C33 C32 C37 C38 -178.1(3) . . . . ?
C31 C32 C37 C38 0.3(4) . . . . ?
C39 N9 C38 N8 6.4(5) . . . . ?
C39 N9 C38 C37 -171.6(3) . . . . ?
C31 N8 C38 N9 -175.6(3) . . . . ?
Sc2 N8 C38 N9 20.6(4) . . . . ?
C31 N8 C38 C37 2.5(3) . . . . ?
Sc2 N8 C38 C37 -161.3(2) . . . . ?
C36 C37 C38 N9 -1.9(6) . . . . ?
C32 C37 C38 N9 176.5(3) . . . . ?
C36 C37 C38 N8 179.8(4) . . . . ?
C32 C37 C38 N8 -1.7(4) . . . . ?
C38 N9 C39 N10 -3.3(5) . . . . ?
C38 N9 C39 C40 175.3(3) . . . . ?
C39 N10 C39 N9 175.66(19) 6_556 . . . ?
Sc2 N10 C39 N9 -25.8(5) . . . . ?
C39 N10 C39 C40 -3.1(4) 6_556 . . . ?
Sc2 N10 C39 C40 155.4(2) . . . . ?
N9 C39 C40 C40 -177.0(2) . . . 6_556 ?
N10 C39 C40 C40 1.9(3) . . . 6_556 ?
N9 C39 C40 C41 3.5(5) . . . . ?
N10 C39 C40 C41 -177.6(3) . . . . ?
C40 C40 C41 C42 -1.5(3) 6_556 . . . ?
C39 C40 C41 C42 177.9(3) . . . . ?
C40 C41 C42 C42 1.5(3) . . . 6_556 ?
C43 C43 C44 C45 -0.3(3) 6_556 . . . ?
C46 C43 C44 C45 -176.2(4) . . . . ?
Sc2 C43 C44 C45 65.7(3) . . . . ?
C43 C43 C44 C47 176.3(3) 6_556 . . . ?
C46 C43 C44 C47 0.3(6) . . . . ?
Sc2 C43 C44 C47 -117.7(4) . . . . ?
C43 C43 C44 Sc2 -65.93(11) 6_556 . . . ?
C46 C43 C44 Sc2 118.1(4) . . . . ?
C43 C44 C45 C44 0.4(5) . . . 6_556 ?
C47 C44 C45 C44 -176.1(3) . . . 6_556 ?
Sc2 C44 C45 C44 67.0(3) . . . 6_556 ?
C43 C44 C45 C48 176.0(5) . . . . ?
C47 C44 C45 C48 -0.4(8) . . . . ?
Sc2 C44 C45 C48 -117.4(5) . . . . ?
C43 C44 C45 Sc2 -66.6(3) . . . . ?
C47 C44 C45 Sc2 116.9(4) . . . . ?

# start Validation Reply Form
_vrf_PLAT026_PcScCl2LiTHF2       
;
PROBLEM: Ratio Observed / Unique Reflections too Low .... 41 %
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT029_PcScCl2LiTHF2       
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.977 Note
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT053_PcScCl2LiTHF2       
;
PROBLEM: Minimum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT054_PcScCl2LiTHF2       
;
PROBLEM: Medium Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT055_PcScCl2LiTHF2       
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT094_PcScCl2LiTHF2       
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.18 Report
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT220_PcScCl2LiTHF2       
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 4.7 Ratio
RESPONSE: ...
;
_vrf_PLAT241_PcScCl2LiTHF2       
;
PROBLEM: High Ueq as Compared to Neighbors for ..... C38 Check
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT242_PcScCl2LiTHF2       
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... O2 Check
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT243_PcScCl2LiTHF2       
;
PROBLEM: High Solvent Ueq as Compared to Neighbors of C42 Check
RESPONSE: ...
;
_vrf_PLAT341_PcScCl2LiTHF2       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0098 Ang.
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT360_PcScCl2LiTHF2       
;
PROBLEM: Short C(sp3)-C(sp3) Bond C41 - C42 ... 1.43 Ang.
RESPONSE: ...
;
_vrf_PLAT362_PcScCl2LiTHF2       
;
PROBLEM: Short C(sp3)-C(sp2) Bond C38 - C39 ... 1.39 Ang.
RESPONSE: ...
;
_vrf_RFACG01_PcScCp              
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: crystal has poor diffraction pattern
;
_vrf_RFACR01_PcScCp              
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT029_PcScCp              
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.862 Note
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT053_PcScCp              
;
PROBLEM: Minimum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT054_PcScCp              
;
PROBLEM: Medium Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT055_PcScCp              
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT082_PcScCp              
;
PROBLEM: High R1 Value .................................. 0.11 Report
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT084_PcScCp              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.32 Report
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT148_PcScCp              
;
PROBLEM: su on the b - Axis is (Too) Large ........ 0.016 Ang.
RESPONSE: ...
;
_vrf_PLAT193_PcScCp              
;
PROBLEM: Cell and Diffraction Temperatures differ by .... 1 Degree
RESPONSE: ...
;
_vrf_PLAT241_PcScCp              
;
PROBLEM: High Ueq as Compared to Neighbors for ..... C73 Check
RESPONSE: ...
;
_vrf_PLAT250_PcScCp              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note
RESPONSE: ...
;
_vrf_PLAT334_PcScCp              
;
PROBLEM: Small Average Benzene C-C Dist. C39 -C44 1.37 Ang.
RESPONSE: ...
;
_vrf_PLAT341_PcScCp              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0113 Ang.
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT053_PcScCpStar          
;
PROBLEM: Minimum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT054_PcScCpStar          
;
PROBLEM: Medium Crystal Dimension Missing (or Error) ... Please CheckRESPONSE: ...
;
_vrf_PLAT055_PcScCpStar          
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT213_PcScCpStar          
;
PROBLEM: Atom C26 has ADP max/min Ratio ..... 3.3 prolat
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT220_PcScCpStar          
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.6 Ratio
RESPONSE: ...
;
_vrf_PLAT222_PcScCpStar          
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.9 Ratio
RESPONSE: ...
;
_vrf_PLAT242_PcScCpStar          
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... C21 Check
RESPONSE: ...
;
_vrf_PLAT250_PcScCpStar          
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.7 Note
RESPONSE: ...
;
_vrf_PLAT341_PcScCpStar          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0061 Ang.
RESPONSE: crystal has poor diffraction pattern
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Hexane'
_chemical_properties_physical    Air-sensitive
