# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_mo_dm12460_0m
_database_code_depnum_ccdc_archive 'CCDC 1046589'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H67 N3 P Sc'
_chemical_formula_weight         665.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.9246(19)
_cell_length_b                   22.628(3)
_cell_length_c                   25.869(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8151(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    3607
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.39

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62632
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.56
_reflns_number_total             9402
_reflns_number_gt                5419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9402
_refine_ls_number_parameters     428
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.63349(4) 0.14594(2) 0.519224(19) 0.01980(13) Uani 1 1 d . . .
P1 P 0.78252(5) 0.15204(3) 0.45555(3) 0.02220(18) Uani 1 1 d . . .
N1 N 0.69934(16) 0.16407(10) 0.59393(8) 0.0205(5) Uani 1 1 d . . .
N2 N 0.57762(17) 0.23562(11) 0.52601(9) 0.0256(5) Uani 1 1 d . . .
N3 N 0.49195(16) 0.14531(11) 0.47022(8) 0.0243(5) Uani 1 1 d . . .
C1 C 0.7890(2) 0.22425(15) 0.65775(11) 0.0334(7) Uani 1 1 d . . .
H1A H 0.7669 0.1978 0.6853 0.050 Uiso 1 1 calc R . .
H1B H 0.7871 0.2652 0.6700 0.050 Uiso 1 1 calc R . .
H1C H 0.8550 0.2139 0.6481 0.050 Uiso 1 1 calc R . .
C2 C 0.72392(19) 0.21776(13) 0.61097(10) 0.0240(6) Uani 1 1 d . . .
C3 C 0.6920(2) 0.27045(13) 0.58888(11) 0.0281(7) Uani 1 1 d . . .
H3 H 0.7240 0.3052 0.6002 0.034 Uiso 1 1 calc R . .
C4 C 0.6190(2) 0.27939(13) 0.55220(11) 0.0276(7) Uani 1 1 d . . .
C5 C 0.5863(3) 0.34284(14) 0.54473(13) 0.0415(8) Uani 1 1 d . . .
H5A H 0.6013 0.3556 0.5094 0.062 Uiso 1 1 calc R . .
H5B H 0.6196 0.3684 0.5695 0.062 Uiso 1 1 calc R . .
H5C H 0.5168 0.3454 0.5504 0.062 Uiso 1 1 calc R . .
C6 C 0.4956(2) 0.25135(15) 0.49231(12) 0.0345(7) Uani 1 1 d . . .
H6A H 0.5062 0.2909 0.4769 0.041 Uiso 1 1 calc R . .
H6B H 0.4358 0.2528 0.5129 0.041 Uiso 1 1 calc R . .
C7 C 0.4861(2) 0.20551(14) 0.44985(11) 0.0319(7) Uani 1 1 d . . .
H7A H 0.4238 0.2108 0.4320 0.038 Uiso 1 1 calc R . .
H7B H 0.5378 0.2115 0.4241 0.038 Uiso 1 1 calc R . .
C8 C 0.4092(2) 0.13194(16) 0.50436(12) 0.0383(8) Uani 1 1 d . . .
H8A H 0.4135 0.1560 0.5358 0.057 Uiso 1 1 calc R . .
H8B H 0.4101 0.0900 0.5136 0.057 Uiso 1 1 calc R . .
H8C H 0.3492 0.1411 0.4862 0.057 Uiso 1 1 calc R . .
C9 C 0.4909(2) 0.10322(15) 0.42650(11) 0.0319(7) Uani 1 1 d . . .
H9A H 0.4307 0.1075 0.4073 0.048 Uiso 1 1 calc R . .
H9B H 0.4962 0.0628 0.4397 0.048 Uiso 1 1 calc R . .
H9C H 0.5452 0.1115 0.4035 0.048 Uiso 1 1 calc R . .
C10 C 0.72023(19) 0.11441(13) 0.62793(10) 0.0217(6) Uani 1 1 d . . .
C11 C 0.65066(19) 0.09880(13) 0.66478(11) 0.0247(6) Uani 1 1 d . . .
C12 C 0.6704(2) 0.05183(15) 0.69782(12) 0.0326(7) Uani 1 1 d . . .
H12 H 0.6251 0.0417 0.7238 0.039 Uiso 1 1 calc R . .
C13 C 0.7542(2) 0.01963(15) 0.69377(12) 0.0384(8) Uani 1 1 d . . .
H13 H 0.7659 -0.0128 0.7163 0.046 Uiso 1 1 calc R . .
C14 C 0.8209(2) 0.03488(15) 0.65677(12) 0.0356(8) Uani 1 1 d . . .
H14 H 0.8784 0.0125 0.6539 0.043 Uiso 1 1 calc R . .
C15 C 0.8058(2) 0.08252(14) 0.62336(10) 0.0265(7) Uani 1 1 d . . .
C16 C 0.8832(2) 0.09654(14) 0.58363(11) 0.0315(7) Uani 1 1 d . . .
H16 H 0.8602 0.1302 0.5618 0.038 Uiso 1 1 calc R . .
C17 C 0.9767(2) 0.11499(16) 0.60942(14) 0.0414(8) Uani 1 1 d . . .
H17A H 0.9666 0.1516 0.6289 0.062 Uiso 1 1 calc R . .
H17B H 1.0260 0.1215 0.5829 0.062 Uiso 1 1 calc R . .
H17C H 0.9979 0.0838 0.6331 0.062 Uiso 1 1 calc R . .
C18 C 0.9001(2) 0.04307(16) 0.54815(12) 0.0396(8) Uani 1 1 d . . .
H18A H 0.9481 0.0532 0.5219 0.059 Uiso 1 1 calc R . .
H18B H 0.8397 0.0322 0.5312 0.059 Uiso 1 1 calc R . .
H18C H 0.9232 0.0096 0.5688 0.059 Uiso 1 1 calc R . .
C19 C 0.5558(2) 0.13105(13) 0.67031(11) 0.0278(6) Uani 1 1 d U . .
H19 H 0.5477 0.1568 0.6392 0.033 Uiso 1 1 calc R . .
C20 C 0.4713(2) 0.08867(16) 0.67183(14) 0.0418(9) Uani 1 1 d . . .
H20A H 0.4777 0.0597 0.6439 0.063 Uiso 1 1 calc R . .
H20B H 0.4114 0.1108 0.6674 0.063 Uiso 1 1 calc R . .
H20C H 0.4704 0.0681 0.7052 0.063 Uiso 1 1 calc R . .
C21 C 0.5540(3) 0.17077(17) 0.71773(14) 0.0496(9) Uani 1 1 d U . .
H21A H 0.5592 0.1465 0.7490 0.074 Uiso 1 1 calc R . .
H21B H 0.4936 0.1930 0.7185 0.074 Uiso 1 1 calc R . .
H21C H 0.6081 0.1984 0.7162 0.074 Uiso 1 1 calc R . .
C22 C 0.59908(17) 0.05066(11) 0.54013(9) 0.0128(5) Uani 1 1 d . . .
H22A H 0.6579 0.0306 0.5512 0.019 Uiso 1 1 calc R . .
H22B H 0.5725 0.0304 0.5099 0.019 Uiso 1 1 calc R . .
H22C H 0.5520 0.0499 0.5683 0.019 Uiso 1 1 calc R . .
C23 C 0.74020(18) 0.14269(13) 0.38796(10) 0.0209(6) Uani 1 1 d . . .
C24 C 0.72621(18) 0.08680(12) 0.36428(10) 0.0199(6) Uani 1 1 d . . .
C25 C 0.66326(19) 0.08321(13) 0.32214(10) 0.0230(6) Uani 1 1 d . . .
H25 H 0.6508 0.0454 0.3076 0.028 Uiso 1 1 calc R . .
C26 C 0.61812(19) 0.13210(13) 0.30054(10) 0.0227(6) Uani 1 1 d . . .
C27 C 0.65033(19) 0.18684(13) 0.31758(10) 0.0238(6) Uani 1 1 d . . .
H27 H 0.6288 0.2211 0.2998 0.029 Uiso 1 1 calc R . .
C28 C 0.71253(19) 0.19439(12) 0.35940(10) 0.0218(6) Uani 1 1 d . . .
C29 C 0.7546(2) 0.25680(13) 0.36894(11) 0.0294(7) Uani 1 1 d U . .
C30 C 0.8646(2) 0.25245(14) 0.37116(11) 0.0298(7) Uani 1 1 d . . .
H30A H 0.8886 0.2361 0.3386 0.045 Uiso 1 1 calc R . .
H30B H 0.8834 0.2266 0.3998 0.045 Uiso 1 1 calc R . .
H30C H 0.8918 0.2919 0.3765 0.045 Uiso 1 1 calc R . .
C31 C 0.7167(2) 0.28718(15) 0.41843(13) 0.0419(9) Uani 1 1 d . . .
H31A H 0.7442 0.3269 0.4211 0.063 Uiso 1 1 calc R . .
H31B H 0.7353 0.2639 0.4488 0.063 Uiso 1 1 calc R . .
H31C H 0.6465 0.2900 0.4168 0.063 Uiso 1 1 calc R . .
C32 C 0.7314(3) 0.29903(15) 0.32428(14) 0.0474(9) Uani 1 1 d U . .
H32A H 0.6617 0.3047 0.3221 0.071 Uiso 1 1 calc R . .
H32B H 0.7549 0.2822 0.2918 0.071 Uiso 1 1 calc R . .
H32C H 0.7626 0.3372 0.3304 0.071 Uiso 1 1 calc R . .
C33 C 0.5421(2) 0.12733(13) 0.25805(10) 0.0264(7) Uani 1 1 d . . .
C34 C 0.5038(2) 0.06409(14) 0.25307(12) 0.0357(8) Uani 1 1 d . . .
H34A H 0.5558 0.0379 0.2418 0.054 Uiso 1 1 calc R . .
H34B H 0.4518 0.0632 0.2275 0.054 Uiso 1 1 calc R . .
H34C H 0.4793 0.0508 0.2866 0.054 Uiso 1 1 calc R . .
C35 C 0.5847(2) 0.14617(16) 0.20582(11) 0.0391(8) Uani 1 1 d . . .
H35A H 0.6036 0.1879 0.2074 0.059 Uiso 1 1 calc R . .
H35B H 0.5365 0.1408 0.1786 0.059 Uiso 1 1 calc R . .
H35C H 0.6412 0.1219 0.1981 0.059 Uiso 1 1 calc R . .
C36 C 0.4567(2) 0.16769(15) 0.27111(12) 0.0366(8) Uani 1 1 d . . .
H36A H 0.4287 0.1556 0.3042 0.055 Uiso 1 1 calc R . .
H36B H 0.4080 0.1645 0.2439 0.055 Uiso 1 1 calc R . .
H36C H 0.4788 0.2087 0.2736 0.055 Uiso 1 1 calc R . .
C37 C 0.77756(19) 0.02878(13) 0.38085(10) 0.0231(6) Uani 1 1 d . . .
C38 C 0.7795(2) -0.01670(14) 0.33613(12) 0.0334(7) Uani 1 1 d . . .
H38A H 0.8224 -0.0494 0.3452 0.050 Uiso 1 1 calc R . .
H38B H 0.8029 0.0025 0.3046 0.050 Uiso 1 1 calc R . .
H38C H 0.7146 -0.0320 0.3303 0.050 Uiso 1 1 calc R . .
C39 C 0.88374(19) 0.03958(14) 0.39354(12) 0.0292(7) Uani 1 1 d . . .
H39A H 0.8889 0.0708 0.4197 0.044 Uiso 1 1 calc R . .
H39B H 0.9178 0.0518 0.3621 0.044 Uiso 1 1 calc R . .
H39C H 0.9124 0.0031 0.4069 0.044 Uiso 1 1 calc R . .
C40 C 0.7249(2) -0.00164(14) 0.42579(12) 0.0345(7) Uani 1 1 d . . .
H40A H 0.7599 -0.0374 0.4358 0.052 Uiso 1 1 calc R . .
H40B H 0.6598 -0.0123 0.4149 0.052 Uiso 1 1 calc R . .
H40C H 0.7215 0.0254 0.4553 0.052 Uiso 1 1 calc R . .
H1P H 0.795(3) 0.0956(19) 0.4695(15) 0.080(13) Uiso 1 1 d . . .


_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 N1 2.178(2) . ?
Sc1 N2 2.180(2) . ?
Sc1 C22 2.274(2) . ?
Sc1 N3 2.343(2) . ?
Sc1 P1 2.6530(9) . ?
P1 C23 1.857(3) . ?
P1 H1P 1.34(4) . ?
N1 C2 1.337(4) . ?
N1 C10 1.456(3) . ?
N2 C4 1.331(4) . ?
N2 C6 1.480(4) . ?
N3 C7 1.463(4) . ?
N3 C9 1.479(4) . ?
N3 C8 1.483(4) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.395(4) . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.519(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.398(4) . ?
C10 C11 1.404(4) . ?
C11 C12 1.391(4) . ?
C11 C19 1.516(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.523(4) . ?
C16 C17 1.522(4) . ?
C16 C18 1.537(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.518(4) . ?
C19 C21 1.521(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.419(4) . ?
C23 C28 1.436(4) . ?
C24 C25 1.401(4) . ?
C24 C37 1.555(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 C33 1.530(4) . ?
C27 C28 1.396(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.549(4) . ?
C29 C32 1.534(4) . ?
C29 C30 1.535(4) . ?
C29 C31 1.546(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.533(4) . ?
C33 C35 1.536(4) . ?
C33 C36 1.538(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.534(4) . ?
C37 C40 1.537(4) . ?
C37 C38 1.549(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N1 Sc1 N2 84.46(9) . . ?
N1 Sc1 C22 93.23(9) . . ?
N2 Sc1 C22 142.01(9) . . ?
N1 Sc1 N3 146.63(8) . . ?
N2 Sc1 N3 75.47(9) . . ?
C22 Sc1 N3 86.89(9) . . ?
N1 Sc1 P1 102.23(6) . . ?
N2 Sc1 P1 106.30(7) . . ?
C22 Sc1 P1 111.21(7) . . ?
N3 Sc1 P1 108.81(6) . . ?
C23 P1 Sc1 109.29(9) . . ?
C23 P1 H1P 100.8(17) . . ?
Sc1 P1 H1P 83.4(16) . . ?
C2 N1 C10 116.8(2) . . ?
C2 N1 Sc1 124.86(18) . . ?
C10 N1 Sc1 118.33(17) . . ?
C4 N2 C6 117.1(2) . . ?
C4 N2 Sc1 125.36(19) . . ?
C6 N2 Sc1 116.85(18) . . ?
C7 N3 C9 108.9(2) . . ?
C7 N3 C8 111.2(2) . . ?
C9 N3 C8 108.4(2) . . ?
C7 N3 Sc1 103.64(17) . . ?
C9 N3 Sc1 115.21(17) . . ?
C8 N3 Sc1 109.44(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.0(3) . . ?
N1 C2 C1 120.2(3) . . ?
C3 C2 C1 115.7(3) . . ?
C2 C3 C4 129.1(3) . . ?
C2 C3 H3 115.5 . . ?
C4 C3 H3 115.5 . . ?
N2 C4 C3 123.4(3) . . ?
N2 C4 C5 120.6(3) . . ?
C3 C4 C5 116.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 109.2(2) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C6 111.8(2) . . ?
N3 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 121.0(3) . . ?
C15 C10 N1 121.2(2) . . ?
C11 C10 N1 117.8(2) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C19 118.8(3) . . ?
C10 C11 C19 123.0(3) . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 118.3(3) . . ?
C10 C15 C16 123.6(3) . . ?
C14 C15 C16 118.1(3) . . ?
C17 C16 C15 111.5(2) . . ?
C17 C16 C18 110.3(3) . . ?
C15 C16 C18 110.3(3) . . ?
C17 C16 H16 108.2 . . ?
C15 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 111.9(3) . . ?
C11 C19 C21 112.0(3) . . ?
C20 C19 C21 109.9(3) . . ?
C11 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sc1 C22 H22A 109.5 . . ?
Sc1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Sc1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.9(2) . . ?
C24 C23 P1 123.5(2) . . ?
C28 C23 P1 118.5(2) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C37 116.9(2) . . ?
C23 C24 C37 124.8(2) . . ?
C26 C25 C24 123.3(3) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 C25 115.9(2) . . ?
C27 C26 C33 121.0(3) . . ?
C25 C26 C33 123.1(3) . . ?
C26 C27 C28 123.7(3) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C23 117.7(3) . . ?
C27 C28 C29 118.0(2) . . ?
C23 C28 C29 124.0(2) . . ?
C32 C29 C30 106.2(3) . . ?
C32 C29 C31 105.9(3) . . ?
C30 C29 C31 109.8(2) . . ?
C32 C29 C28 111.6(2) . . ?
C30 C29 C28 109.0(2) . . ?
C31 C29 C28 114.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C34 111.6(2) . . ?
C26 C33 C35 110.2(2) . . ?
C34 C33 C35 108.6(3) . . ?
C26 C33 C36 109.6(2) . . ?
C34 C33 C36 107.7(3) . . ?
C35 C33 C36 109.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C40 111.7(2) . . ?
C39 C37 C38 104.4(2) . . ?
C40 C37 C38 106.0(2) . . ?
C39 C37 C24 111.6(2) . . ?
C40 C37 C24 111.5(2) . . ?
C38 C37 C24 111.3(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
N1 Sc1 P1 C23 -176.21(12) . . . . ?
N2 Sc1 P1 C23 -88.48(12) . . . . ?
C22 Sc1 P1 C23 85.40(12) . . . . ?
N3 Sc1 P1 C23 -8.65(12) . . . . ?
N2 Sc1 N1 C2 -27.3(2) . . . . ?
C22 Sc1 N1 C2 -169.3(2) . . . . ?
N3 Sc1 N1 C2 -80.0(3) . . . . ?
P1 Sc1 N1 C2 78.2(2) . . . . ?
N2 Sc1 N1 C10 153.88(19) . . . . ?
C22 Sc1 N1 C10 11.92(19) . . . . ?
N3 Sc1 N1 C10 101.2(2) . . . . ?
P1 Sc1 N1 C10 -100.60(18) . . . . ?
N1 Sc1 N2 C4 27.8(2) . . . . ?
C22 Sc1 N2 C4 115.9(2) . . . . ?
N3 Sc1 N2 C4 -179.1(2) . . . . ?
P1 Sc1 N2 C4 -73.4(2) . . . . ?
N1 Sc1 N2 C6 -162.2(2) . . . . ?
C22 Sc1 N2 C6 -74.1(2) . . . . ?
N3 Sc1 N2 C6 -9.12(19) . . . . ?
P1 Sc1 N2 C6 96.6(2) . . . . ?
N1 Sc1 N3 C7 86.8(2) . . . . ?
N2 Sc1 N3 C7 31.94(17) . . . . ?
C22 Sc1 N3 C7 177.99(18) . . . . ?
P1 Sc1 N3 C7 -70.65(17) . . . . ?
N1 Sc1 N3 C9 -154.32(19) . . . . ?
N2 Sc1 N3 C9 150.8(2) . . . . ?
C22 Sc1 N3 C9 -63.2(2) . . . . ?
P1 Sc1 N3 C9 48.2(2) . . . . ?
N1 Sc1 N3 C8 -31.8(3) . . . . ?
N2 Sc1 N3 C8 -86.7(2) . . . . ?
C22 Sc1 N3 C8 59.3(2) . . . . ?
P1 Sc1 N3 C8 170.67(19) . . . . ?
C10 N1 C2 C3 -166.2(3) . . . . ?
Sc1 N1 C2 C3 15.0(4) . . . . ?
C10 N1 C2 C1 12.6(4) . . . . ?
Sc1 N1 C2 C1 -166.2(2) . . . . ?
N1 C2 C3 C4 11.6(5) . . . . ?
C1 C2 C3 C4 -167.3(3) . . . . ?
C6 N2 C4 C3 174.4(3) . . . . ?
Sc1 N2 C4 C3 -15.7(4) . . . . ?
C6 N2 C4 C5 -3.6(4) . . . . ?
Sc1 N2 C4 C5 166.4(2) . . . . ?
C2 C3 C4 N2 -11.3(5) . . . . ?
C2 C3 C4 C5 166.8(3) . . . . ?
C4 N2 C6 C7 155.5(3) . . . . ?
Sc1 N2 C6 C7 -15.3(3) . . . . ?
C9 N3 C7 C6 -175.0(2) . . . . ?
C8 N3 C7 C6 65.6(3) . . . . ?
Sc1 N3 C7 C6 -51.9(3) . . . . ?
N2 C6 C7 N3 46.7(3) . . . . ?
C2 N1 C10 C15 -93.4(3) . . . . ?
Sc1 N1 C10 C15 85.5(3) . . . . ?
C2 N1 C10 C11 87.9(3) . . . . ?
Sc1 N1 C10 C11 -93.2(3) . . . . ?
C15 C10 C11 C12 2.0(4) . . . . ?
N1 C10 C11 C12 -179.3(3) . . . . ?
C15 C10 C11 C19 -178.4(3) . . . . ?
N1 C10 C11 C19 0.3(4) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C19 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C11 C10 C15 C14 -0.6(4) . . . . ?
N1 C10 C15 C14 -179.2(3) . . . . ?
C11 C10 C15 C16 178.9(3) . . . . ?
N1 C10 C15 C16 0.3(4) . . . . ?
C13 C14 C15 C10 -0.6(5) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C10 C15 C16 C17 116.6(3) . . . . ?
C14 C15 C16 C17 -63.9(4) . . . . ?
C10 C15 C16 C18 -120.4(3) . . . . ?
C14 C15 C16 C18 59.1(4) . . . . ?
C12 C11 C19 C20 -49.7(4) . . . . ?
C10 C11 C19 C20 130.7(3) . . . . ?
C12 C11 C19 C21 74.2(4) . . . . ?
C10 C11 C19 C21 -105.4(3) . . . . ?
Sc1 P1 C23 C24 -85.0(2) . . . . ?
Sc1 P1 C23 C28 89.6(2) . . . . ?
C28 C23 C24 C25 -17.7(4) . . . . ?
P1 C23 C24 C25 157.0(2) . . . . ?
C28 C23 C24 C37 160.9(2) . . . . ?
P1 C23 C24 C37 -24.4(4) . . . . ?
C23 C24 C25 C26 3.8(4) . . . . ?
C37 C24 C25 C26 -174.9(2) . . . . ?
C24 C25 C26 C27 10.0(4) . . . . ?
C24 C25 C26 C33 -173.9(2) . . . . ?
C25 C26 C27 C28 -10.1(4) . . . . ?
C33 C26 C27 C28 173.7(3) . . . . ?
C26 C27 C28 C23 -3.6(4) . . . . ?
C26 C27 C28 C29 170.9(3) . . . . ?
C24 C23 C28 C27 17.6(4) . . . . ?
P1 C23 C28 C27 -157.4(2) . . . . ?
C24 C23 C28 C29 -156.5(3) . . . . ?
P1 C23 C28 C29 28.5(4) . . . . ?
C27 C28 C29 C32 -8.8(4) . . . . ?
C23 C28 C29 C32 165.3(3) . . . . ?
C27 C28 C29 C30 -125.7(3) . . . . ?
C23 C28 C29 C30 48.4(4) . . . . ?
C27 C28 C29 C31 111.2(3) . . . . ?
C23 C28 C29 C31 -74.7(4) . . . . ?
C27 C26 C33 C34 -168.9(3) . . . . ?
C25 C26 C33 C34 15.2(4) . . . . ?
C27 C26 C33 C35 70.4(3) . . . . ?
C25 C26 C33 C35 -105.6(3) . . . . ?
C27 C26 C33 C36 -49.7(3) . . . . ?
C25 C26 C33 C36 134.3(3) . . . . ?
C25 C24 C37 C39 137.6(2) . . . . ?
C23 C24 C37 C39 -41.0(3) . . . . ?
C25 C24 C37 C40 -96.8(3) . . . . ?
C23 C24 C37 C40 84.6(3) . . . . ?
C25 C24 C37 C38 21.4(3) . . . . ?
C23 C24 C37 C38 -157.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_mo_dm11149_0m
_database_code_depnum_ccdc_archive 'CCDC 1046590'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H47 N3 P Sc'
_chemical_formula_weight         525.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7097(15)
_cell_length_b                   13.537(2)
_cell_length_c                   20.887(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.806(3)
_cell_angle_gamma                90
_cell_volume                     3021.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3110
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18804
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6540
_reflns_number_gt                4411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+5.9287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 0.16622(7) 0.67127(5) 0.21938(3) 0.0203(2) Uani 1 1 d . . . . .
P1 P 0.36527(11) 0.55734(8) 0.24719(5) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.1787(3) 0.7609(2) 0.13399(14) 0.0184(7) Uani 1 1 d . . . . .
N2 N 0.2146(3) 0.8104(2) 0.26955(15) 0.0222(7) Uani 1 1 d . . . . .
N3 N 0.0605(3) 0.6686(3) 0.31320(15) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.2410(4) 0.8959(3) 0.0626(2) 0.0325(10) Uani 1 1 d . . . . .
H1A H 0.2104 0.8485 0.0297 0.049 Uiso 1 1 calc R U . . .
H1B H 0.3290 0.9113 0.0569 0.049 Uiso 1 1 calc R U . . .
H1C H 0.1912 0.9566 0.0585 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2293(4) 0.8517(3) 0.12828(19) 0.0210(8) Uani 1 1 d . . . . .
C3 C 0.2706(4) 0.9102(3) 0.18019(19) 0.0229(8) Uani 1 1 d . . . . .
H3A H 0.3105 0.9702 0.1697 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2614(4) 0.8926(3) 0.2463(2) 0.0241(9) Uani 1 1 d . . . . .
C5 C 0.3119(4) 0.9742(3) 0.2906(2) 0.0349(11) Uani 1 1 d . . . . .
H5A H 0.3019 0.9553 0.3353 0.052 Uiso 1 1 calc R U . . .
H5B H 0.2657 1.0354 0.2808 0.052 Uiso 1 1 calc R U . . .
H5C H 0.4009 0.9845 0.2844 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2038(4) 0.8083(3) 0.33912(18) 0.0303(10) Uani 1 1 d . . . . .
H6A H 0.1446 0.8602 0.3513 0.036 Uiso 1 1 calc R U . . .
H6B H 0.2864 0.8224 0.3613 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1582(4) 0.7087(3) 0.35978(18) 0.0281(9) Uani 1 1 d . . . . .
H7A H 0.2296 0.6622 0.3639 0.034 Uiso 1 1 calc R U . . .
H7B H 0.1236 0.7148 0.4024 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0520(4) 0.7340(4) 0.3089(2) 0.0395(11) Uani 1 1 d . . . . .
H8A H -0.0937 0.7307 0.3492 0.059 Uiso 1 1 calc R U . . .
H8B H -0.1100 0.7119 0.2735 0.059 Uiso 1 1 calc R U . . .
H8C H -0.0262 0.8021 0.3011 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0216(5) 0.5707(4) 0.3351(2) 0.0410(12) Uani 1 1 d . . . . .
H9A H -0.0221 0.5779 0.3746 0.062 Uiso 1 1 calc R U . . .
H9B H 0.0956 0.5289 0.3435 0.062 Uiso 1 1 calc R U . . .
H9C H -0.0345 0.5401 0.3019 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1266(4) 0.7146(3) 0.07558(17) 0.0187(8) Uani 1 1 d . . . . .
C11 C 0.1956(4) 0.6424(3) 0.04477(18) 0.0249(9) Uani 1 1 d . . . . .
C12 C 0.1378(5) 0.5955(3) -0.00905(18) 0.0312(10) Uani 1 1 d . . . . .
H12 H 0.1833 0.5473 -0.0309 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0173(5) 0.6171(3) -0.03124(19) 0.0336(11) Uani 1 1 d . . . . .
H13 H -0.0203 0.5833 -0.0675 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0484(4) 0.6881(3) -0.00048(19) 0.0295(9) Uani 1 1 d . . . . .
H14 H -0.1316 0.7030 -0.0160 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0038(4) 0.7384(3) 0.05250(18) 0.0232(8) Uani 1 1 d . . . . .
C16 C -0.0728(4) 0.8179(3) 0.0834(2) 0.0295(9) Uani 1 1 d . . . . .
H16 H -0.0163 0.8533 0.1157 0.035 Uiso 1 1 calc R U . . .
C17 C -0.1801(5) 0.7739(4) 0.1183(3) 0.0545(15) Uani 1 1 d . . . . .
H17A H -0.2365 0.7379 0.0876 0.082 Uiso 1 1 calc R U . . .
H17B H -0.2264 0.8270 0.1380 0.082 Uiso 1 1 calc R U . . .
H17C H -0.1466 0.7284 0.1516 0.082 Uiso 1 1 calc R U . . .
C18 C -0.1226(5) 0.8935(3) 0.0336(2) 0.0375(11) Uani 1 1 d . . . . .
H18A H -0.1805 0.8610 0.0019 0.056 Uiso 1 1 calc R U . . .
H18B H -0.0526 0.9219 0.0118 0.056 Uiso 1 1 calc R U . . .
H18C H -0.1667 0.9463 0.0550 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3269(4) 0.6145(3) 0.0677(2) 0.0357(11) Uani 1 1 d . . . . .
H19 H 0.3428 0.6420 0.1120 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3425(6) 0.5013(4) 0.0725(3) 0.0536(15) Uani 1 1 d . . . . .
H20A H 0.2766 0.4737 0.0976 0.080 Uiso 1 1 calc R U . . .
H20B H 0.4246 0.4856 0.0936 0.080 Uiso 1 1 calc R U . . .
H20C H 0.3361 0.4726 0.0293 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4237(6) 0.6588(6) 0.0261(4) 0.076(2) Uani 1 1 d . . . . .
H21A H 0.4120 0.6318 -0.0174 0.113 Uiso 1 1 calc R U . . .
H21B H 0.5079 0.6425 0.0443 0.113 Uiso 1 1 calc R U . . .
H21C H 0.4136 0.7308 0.0245 0.113 Uiso 1 1 calc R U . . .
C23 C 0.4648(4) 0.6243(3) 0.30779(19) 0.0247(9) Uani 1 1 d . . . . .
C24 C 0.4823(4) 0.5962(3) 0.3729(2) 0.0277(9) Uani 1 1 d . . . . .
C25 C 0.5557(4) 0.6548(3) 0.4157(2) 0.0346(10) Uani 1 1 d . . . . .
H25 H 0.5658 0.6359 0.4596 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6137(5) 0.7390(4) 0.3961(3) 0.0412(12) Uani 1 1 d . . . . .
H26 H 0.6614 0.7789 0.4260 0.049 Uiso 1 1 calc R U . . .
C27 C 0.6014(4) 0.7647(3) 0.3315(2) 0.0371(11) Uani 1 1 d . . . . .
H27 H 0.6429 0.8220 0.3174 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5297(4) 0.7084(3) 0.2872(2) 0.0274(9) Uani 1 1 d . . . . .
C29 C 0.5217(4) 0.7377(3) 0.2176(2) 0.0358(11) Uani 1 1 d . . . . .
H29A H 0.5749 0.7955 0.2119 0.054 Uiso 1 1 calc R U . . .
H29B H 0.4349 0.7539 0.2039 0.054 Uiso 1 1 calc R U . . .
H29C H 0.5503 0.6827 0.1918 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4243(5) 0.5037(3) 0.3977(2) 0.0373(11) Uani 1 1 d . . . . .
H30A H 0.4530 0.4464 0.3740 0.056 Uiso 1 1 calc R U . . .
H30B H 0.3329 0.5084 0.3919 0.056 Uiso 1 1 calc R U . . .
H30C H 0.4492 0.4959 0.4435 0.056 Uiso 1 1 calc R U . . .
C22 C 0.0306(5) 0.5574(3) 0.1797(2) 0.0337(10) Uani 1 1 d . . . . .
H22A H -0.0532 0.5724 0.1933 0.051 Uiso 1 1 calc R U . . .
H22B H 0.0565 0.4920 0.1957 0.051 Uiso 1 1 calc R U . . .
H22C H 0.0290 0.5579 0.1327 0.051 Uiso 1 1 calc R U . . .
H1 H 0.303(4) 0.499(3) 0.282(2) 0.034(13) Uiso 1 1 d . . . . .


_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 N1 2.169(3) . ?
Sc1 N2 2.200(3) . ?
Sc1 C22 2.240(4) . ?
Sc1 N3 2.328(3) . ?
Sc1 P1 2.6639(14) . ?
P1 C23 1.839(4) . ?
P1 H1 1.29(5) . ?
N1 C2 1.352(5) . ?
N1 C10 1.450(5) . ?
N2 C4 1.326(5) . ?
N2 C6 1.465(5) . ?
N3 C9 1.471(5) . ?
N3 C7 1.484(5) . ?
N3 C8 1.493(6) . ?
C1 C2 1.509(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.391(6) . ?
C3 C4 1.411(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.517(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.507(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.406(5) . ?
C10 C15 1.408(6) . ?
C11 C12 1.399(6) . ?
C11 C19 1.504(6) . ?
C12 C13 1.374(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.522(5) . ?
C16 C17 1.523(6) . ?
C16 C18 1.531(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.521(7) . ?
C19 C20 1.544(7) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.413(6) . ?
C23 C28 1.416(6) . ?
C24 C25 1.397(6) . ?
C24 C30 1.506(6) . ?
C25 C26 1.374(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.503(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Sc1 N2 83.54(12) . . ?
N1 Sc1 C22 98.90(14) . . ?
N2 Sc1 C22 153.13(15) . . ?
N1 Sc1 N3 139.57(12) . . ?
N2 Sc1 N3 74.02(12) . . ?
C22 Sc1 N3 87.76(13) . . ?
N1 Sc1 P1 114.27(9) . . ?
N2 Sc1 P1 103.42(10) . . ?
C22 Sc1 P1 99.91(13) . . ?
N3 Sc1 P1 103.56(10) . . ?
C23 P1 Sc1 106.47(13) . . ?
C23 P1 H1 102(2) . . ?
Sc1 P1 H1 92(2) . . ?
C2 N1 C10 116.9(3) . . ?
C2 N1 Sc1 128.9(3) . . ?
C10 N1 Sc1 114.1(2) . . ?
C4 N2 C6 115.8(3) . . ?
C4 N2 Sc1 128.8(2) . . ?
C6 N2 Sc1 115.1(2) . . ?
C9 N3 C7 109.1(3) . . ?
C9 N3 C8 108.0(4) . . ?
C7 N3 C8 110.7(3) . . ?
C9 N3 Sc1 116.1(3) . . ?
C7 N3 Sc1 100.7(2) . . ?
C8 N3 Sc1 112.1(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.9(3) . . ?
N1 C2 C1 119.9(4) . . ?
C3 C2 C1 116.2(3) . . ?
C2 C3 C4 128.9(4) . . ?
C2 C3 H3A 115.6 . . ?
C4 C3 H3A 115.6 . . ?
N2 C4 C3 123.5(4) . . ?
N2 C4 C5 121.1(4) . . ?
C3 C4 C5 115.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 110.4(3) . . ?
N2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C6 111.6(3) . . ?
N3 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.7(4) . . ?
C11 C10 N1 120.0(3) . . ?
C15 C10 N1 119.2(3) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C19 119.8(4) . . ?
C10 C11 C19 122.5(4) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 118.6(4) . . ?
C14 C15 C16 119.1(4) . . ?
C10 C15 C16 122.3(4) . . ?
C15 C16 C17 111.8(4) . . ?
C15 C16 C18 111.0(3) . . ?
C17 C16 C18 110.3(4) . . ?
C15 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C21 112.1(4) . . ?
C11 C19 C20 111.4(4) . . ?
C21 C19 C20 110.7(4) . . ?
C11 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 C28 118.2(4) . . ?
C24 C23 P1 124.3(3) . . ?
C28 C23 P1 117.5(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 C30 118.6(4) . . ?
C23 C24 C30 121.6(4) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.8(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 119.9(4) . . ?
C27 C28 C29 119.5(4) . . ?
C23 C28 C29 120.6(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Sc1 C22 H22A 109.5 . . ?
Sc1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Sc1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         2.048
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_dm12315_0m
_database_code_depnum_ccdc_archive 'CCDC 1046591'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H51 Lu N3 O P'
_chemical_formula_weight         795.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5910(8)
_cell_length_b                   23.0001(19)
_cell_length_c                   17.0175(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.618(2)
_cell_angle_gamma                90.00
_cell_volume                     3720.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    5745
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_T_max  0.8112
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34993
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         30.03
_reflns_number_total             10798
_reflns_number_gt                7776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10798
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.295309(16) 0.217893(6) 0.311990(8) 0.01764(4) Uani 1 1 d . . .
N1 N 0.2889(3) 0.13242(11) 0.38418(16) 0.0200(6) Uani 1 1 d . . .
N2 N 0.0768(3) 0.22546(12) 0.35290(17) 0.0220(6) Uani 1 1 d . . .
N3 N 0.1180(3) 0.24335(13) 0.19771(17) 0.0234(7) Uani 1 1 d . . .
O1 O 0.3343(3) 0.31524(10) 0.29653(13) 0.0226(5) Uani 1 1 d . . .
P1 P 0.42949(10) 0.32803(4) 0.37447(5) 0.01956(18) Uani 1 1 d . . .
C1 C 0.2873(5) 0.08968(17) 0.5179(2) 0.0327(9) Uani 1 1 d . . .
H1A H 0.3708 0.0690 0.5050 0.049 Uiso 1 1 calc R . .
H1B H 0.2102 0.0619 0.5196 0.049 Uiso 1 1 calc R . .
H1C H 0.3091 0.1086 0.5696 0.049 Uiso 1 1 calc R . .
C2 C 0.2440(4) 0.13515(14) 0.4551(2) 0.0225(8) Uani 1 1 d . . .
C3 C 0.1522(4) 0.17765(15) 0.4770(2) 0.0242(8) Uani 1 1 d . . .
H3 H 0.1507 0.1822 0.5323 0.029 Uiso 1 1 calc R . .
C4 C 0.0615(4) 0.21457(14) 0.4278(2) 0.0224(7) Uani 1 1 d . . .
C5 C -0.0596(4) 0.24037(17) 0.4650(2) 0.0307(9) Uani 1 1 d . . .
H5A H -0.0522 0.2829 0.4653 0.046 Uiso 1 1 calc R . .
H5B H -0.0561 0.2262 0.5195 0.046 Uiso 1 1 calc R . .
H5C H -0.1489 0.2287 0.4342 0.046 Uiso 1 1 calc R . .
C6 C -0.0395(4) 0.25358(16) 0.3019(2) 0.0266(8) Uani 1 1 d . . .
H6A H -0.0834 0.2835 0.3324 0.032 Uiso 1 1 calc R . .
H6B H -0.1121 0.2244 0.2830 0.032 Uiso 1 1 calc R . .
C7 C 0.0168(4) 0.28155(16) 0.2315(2) 0.0262(7) Uani 1 1 d . . .
H7A H -0.0627 0.2905 0.1900 0.031 Uiso 1 1 calc R . .
H7B H 0.0638 0.3186 0.2486 0.031 Uiso 1 1 calc R . .
C8 C 0.1732(5) 0.27509(18) 0.1328(2) 0.0336(9) Uani 1 1 d . . .
H8A H 0.2427 0.2509 0.1108 0.050 Uiso 1 1 calc R . .
H8B H 0.2178 0.3113 0.1535 0.050 Uiso 1 1 calc R . .
H8C H 0.0956 0.2841 0.0911 0.050 Uiso 1 1 calc R . .
C9 C 0.0484(5) 0.18988(17) 0.1653(2) 0.0315(9) Uani 1 1 d . . .
H9A H -0.0304 0.2000 0.1249 0.047 Uiso 1 1 calc R . .
H9B H 0.0132 0.1681 0.2080 0.047 Uiso 1 1 calc R . .
H9C H 0.1161 0.1659 0.1413 0.047 Uiso 1 1 calc R . .
C10 C 0.3432(4) 0.07695(14) 0.36257(19) 0.0191(7) Uani 1 1 d . . .
C11 C 0.2472(4) 0.03254(15) 0.3372(2) 0.0237(8) Uani 1 1 d . . .
C12 C 0.2989(4) -0.02189(15) 0.3198(2) 0.0276(8) Uani 1 1 d . . .
H12 H 0.2346 -0.0523 0.3032 0.033 Uiso 1 1 calc R . .
C13 C 0.4409(4) -0.03259(15) 0.3260(2) 0.0278(8) Uani 1 1 d . . .
H13 H 0.4742 -0.0703 0.3152 0.033 Uiso 1 1 calc R . .
C14 C 0.5348(4) 0.01175(15) 0.3481(2) 0.0242(8) Uani 1 1 d . . .
H14 H 0.6328 0.0045 0.3508 0.029 Uiso 1 1 calc R . .
C15 C 0.4890(4) 0.06711(15) 0.3666(2) 0.0222(7) Uani 1 1 d . . .
C16 C 0.5992(4) 0.11312(16) 0.3930(2) 0.0300(9) Uani 1 1 d . . .
H16 H 0.5502 0.1516 0.3915 0.036 Uiso 1 1 calc R . .
C17 C 0.6660(6) 0.1025(2) 0.4786(3) 0.0532(14) Uani 1 1 d . . .
H17A H 0.5939 0.1057 0.5141 0.080 Uiso 1 1 calc R . .
H17B H 0.7398 0.1314 0.4935 0.080 Uiso 1 1 calc R . .
H17C H 0.7072 0.0634 0.4830 0.080 Uiso 1 1 calc R . .
C18 C 0.7136(4) 0.11731(18) 0.3389(2) 0.0330(9) Uani 1 1 d . . .
H18A H 0.7698 0.0816 0.3433 0.050 Uiso 1 1 calc R . .
H18B H 0.7744 0.1507 0.3547 0.050 Uiso 1 1 calc R . .
H18C H 0.6699 0.1223 0.2839 0.050 Uiso 1 1 calc R . .
C19 C 0.0892(4) 0.04127(16) 0.3282(2) 0.0281(8) Uani 1 1 d . . .
H19 H 0.0705 0.0820 0.3444 0.034 Uiso 1 1 calc R . .
C20 C 0.0243(5) 0.03356(17) 0.2415(2) 0.0345(9) Uani 1 1 d . . .
H20A H 0.0742 0.0583 0.2075 0.052 Uiso 1 1 calc R . .
H20B H -0.0752 0.0446 0.2356 0.052 Uiso 1 1 calc R . .
H20C H 0.0326 -0.0072 0.2259 0.052 Uiso 1 1 calc R . .
C21 C 0.0194(5) -0.0003(2) 0.3819(3) 0.0399(10) Uani 1 1 d . . .
H21A H 0.0409 -0.0406 0.3690 0.060 Uiso 1 1 calc R . .
H21B H -0.0827 0.0056 0.3735 0.060 Uiso 1 1 calc R . .
H21C H 0.0555 0.0076 0.4375 0.060 Uiso 1 1 calc R . .
C22 C 0.4236(4) 0.17897(16) 0.2128(2) 0.0250(8) Uani 1 1 d . . .
C23 C 0.4212(4) 0.12639(17) 0.1710(2) 0.0305(9) Uani 1 1 d . . .
H23 H 0.3517 0.0985 0.1796 0.037 Uiso 1 1 calc R . .
C24 C 0.5140(5) 0.11265(17) 0.1180(2) 0.0351(10) Uani 1 1 d . . .
H24 H 0.5057 0.0766 0.0906 0.042 Uiso 1 1 calc R . .
C25 C 0.6191(5) 0.15154(18) 0.1047(2) 0.0349(9) Uani 1 1 d . . .
H25 H 0.6843 0.1422 0.0692 0.042 Uiso 1 1 calc R . .
C26 C 0.6269(5) 0.20394(17) 0.1442(2) 0.0334(9) Uani 1 1 d . . .
H26 H 0.6975 0.2313 0.1354 0.040 Uiso 1 1 calc R . .
C27 C 0.5324(4) 0.21708(17) 0.1965(2) 0.0300(8) Uani 1 1 d . . .
H27 H 0.5410 0.2536 0.2229 0.036 Uiso 1 1 calc R . .
C28 C 0.4491(4) 0.26487(14) 0.4288(2) 0.0247(8) Uani 1 1 d . . .
H28A H 0.4061 0.2659 0.4785 0.030 Uiso 1 1 calc R . .
H28B H 0.5467 0.2499 0.4380 0.030 Uiso 1 1 calc R . .
C29 C 0.5956(4) 0.35619(14) 0.3517(2) 0.0221(7) Uani 1 1 d . . .
C30 C 0.7114(4) 0.36350(16) 0.4101(2) 0.0273(8) Uani 1 1 d . . .
H30 H 0.7065 0.3501 0.4625 0.033 Uiso 1 1 calc R . .
C31 C 0.8318(4) 0.38982(17) 0.3926(2) 0.0319(9) Uani 1 1 d . . .
H31 H 0.9099 0.3943 0.4327 0.038 Uiso 1 1 calc R . .
C32 C 0.8400(4) 0.40972(17) 0.3171(3) 0.0334(9) Uani 1 1 d . . .
H32 H 0.9226 0.4290 0.3057 0.040 Uiso 1 1 calc R . .
C33 C 0.7286(5) 0.40175(17) 0.2578(3) 0.0351(10) Uani 1 1 d . . .
H33 H 0.7356 0.4145 0.2054 0.042 Uiso 1 1 calc R . .
C34 C 0.6068(4) 0.37511(15) 0.2747(2) 0.0261(8) Uani 1 1 d . . .
H34 H 0.5303 0.3697 0.2339 0.031 Uiso 1 1 calc R . .
C35 C 0.3526(4) 0.38893(14) 0.4202(2) 0.0226(7) Uani 1 1 d . . .
C36 C 0.4093(5) 0.41057(16) 0.4935(2) 0.0305(9) Uani 1 1 d . . .
H36 H 0.4872 0.3915 0.5229 0.037 Uiso 1 1 calc R . .
C37 C 0.3530(5) 0.46011(18) 0.5243(2) 0.0375(10) Uani 1 1 d . . .
H37 H 0.3929 0.4748 0.5744 0.045 Uiso 1 1 calc R . .
C38 C 0.2408(5) 0.48754(19) 0.4826(3) 0.0421(11) Uani 1 1 d . . .
H38 H 0.2018 0.5209 0.5043 0.051 Uiso 1 1 calc R . .
C39 C 0.1832(5) 0.46731(19) 0.4089(3) 0.0486(13) Uani 1 1 d . . .
H39 H 0.1065 0.4871 0.3795 0.058 Uiso 1 1 calc R . .
C40 C 0.2388(5) 0.41771(17) 0.3785(3) 0.0353(10) Uani 1 1 d . . .
H40 H 0.1983 0.4032 0.3284 0.042 Uiso 1 1 calc R . .


_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
Lu1 O1 2.291(2) . ?
Lu1 N2 2.301(3) . ?
Lu1 N1 2.323(3) . ?
Lu1 C22 2.390(4) . ?
Lu1 N3 2.478(3) . ?
Lu1 C28 2.553(4) . ?
Lu1 P1 2.9733(9) . ?
N1 C2 1.336(4) . ?
N1 C10 1.444(4) . ?
N2 C4 1.326(4) . ?
N2 C6 1.469(5) . ?
N3 C9 1.471(5) . ?
N3 C8 1.479(5) . ?
N3 C7 1.481(5) . ?
O1 P1 1.536(3) . ?
P1 C28 1.719(3) . ?
P1 C35 1.807(4) . ?
P1 C29 1.809(4) . ?
C1 C2 1.513(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.399(5) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.516(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.520(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.404(5) . ?
C10 C15 1.410(5) . ?
C11 C12 1.393(5) . ?
C11 C19 1.516(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.521(5) . ?
C16 C18 1.525(5) . ?
C16 C17 1.532(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(5) . ?
C19 C21 1.537(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(5) . ?
C22 C27 1.419(5) . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.397(5) . ?
C29 C30 1.399(5) . ?
C30 C31 1.372(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 C40 1.389(6) . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 N2 97.47(9) . . ?
O1 Lu1 N1 154.67(9) . . ?
N2 Lu1 N1 79.34(10) . . ?
O1 Lu1 C22 100.24(11) . . ?
N2 Lu1 C22 144.75(12) . . ?
N1 Lu1 C22 96.23(11) . . ?
O1 Lu1 N3 77.55(9) . . ?
N2 Lu1 N3 70.23(10) . . ?
N1 Lu1 N3 123.47(10) . . ?
C22 Lu1 N3 84.16(11) . . ?
O1 Lu1 C28 65.76(9) . . ?
N2 Lu1 C28 100.83(12) . . ?
N1 Lu1 C28 89.97(10) . . ?
C22 Lu1 C28 114.20(13) . . ?
N3 Lu1 C28 140.96(11) . . ?
O1 Lu1 P1 30.56(6) . . ?
N2 Lu1 P1 101.30(7) . . ?
N1 Lu1 P1 124.91(7) . . ?
C22 Lu1 P1 109.43(10) . . ?
N3 Lu1 P1 107.39(7) . . ?
C28 Lu1 P1 35.21(8) . . ?
C2 N1 C10 116.2(3) . . ?
C2 N1 Lu1 118.2(2) . . ?
C10 N1 Lu1 125.3(2) . . ?
C4 N2 C6 118.6(3) . . ?
C4 N2 Lu1 119.8(2) . . ?
C6 N2 Lu1 120.3(2) . . ?
C9 N3 C8 108.8(3) . . ?
C9 N3 C7 110.7(3) . . ?
C8 N3 C7 108.4(3) . . ?
C9 N3 Lu1 109.1(2) . . ?
C8 N3 Lu1 115.3(2) . . ?
C7 N3 Lu1 104.6(2) . . ?
P1 O1 Lu1 100.10(11) . . ?
O1 P1 C28 108.24(15) . . ?
O1 P1 C35 106.90(16) . . ?
C28 P1 C35 116.44(17) . . ?
O1 P1 C29 108.85(15) . . ?
C28 P1 C29 112.41(18) . . ?
C35 P1 C29 103.67(16) . . ?
O1 P1 Lu1 49.34(9) . . ?
C28 P1 Lu1 58.91(12) . . ?
C35 P1 Lu1 129.23(12) . . ?
C29 P1 Lu1 125.47(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.3(3) . . ?
N1 C2 C1 120.9(3) . . ?
C3 C2 C1 114.8(3) . . ?
C2 C3 C4 128.6(3) . . ?
C2 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
N2 C4 C3 123.1(3) . . ?
N2 C4 C5 121.1(3) . . ?
C3 C4 C5 115.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 109.3(3) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C6 112.0(3) . . ?
N3 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.2(3) . . ?
C11 C10 N1 118.5(3) . . ?
C15 C10 N1 121.2(3) . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 C19 118.5(3) . . ?
C10 C11 C19 122.7(3) . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 C16 118.3(3) . . ?
C10 C15 C16 123.3(3) . . ?
C15 C16 C18 113.1(3) . . ?
C15 C16 C17 110.9(3) . . ?
C18 C16 C17 109.9(4) . . ?
C15 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 110.8(3) . . ?
C11 C19 C21 111.5(3) . . ?
C20 C19 C21 110.3(3) . . ?
C11 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 113.4(3) . . ?
C23 C22 Lu1 134.9(3) . . ?
C27 C22 Lu1 111.6(3) . . ?
C24 C23 C22 124.0(4) . . ?
C24 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 123.5(4) . . ?
C26 C27 H27 118.2 . . ?
C22 C27 H27 118.2 . . ?
P1 C28 Lu1 85.88(14) . . ?
P1 C28 H28A 114.3 . . ?
Lu1 C28 H28A 114.3 . . ?
P1 C28 H28B 114.3 . . ?
Lu1 C28 H28B 114.3 . . ?
H28A C28 H28B 111.5 . . ?
C34 C29 C30 118.5(4) . . ?
C34 C29 P1 119.4(3) . . ?
C30 C29 P1 121.9(3) . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 118.5(3) . . ?
C36 C35 P1 122.2(3) . . ?
C40 C35 P1 119.2(3) . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.2(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C35 121.1(4) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?

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
O1 Lu1 N1 C2 39.2(4) . . . . ?
N2 Lu1 N1 C2 -45.7(3) . . . . ?
C22 Lu1 N1 C2 169.7(3) . . . . ?
N3 Lu1 N1 C2 -103.2(3) . . . . ?
C28 Lu1 N1 C2 55.4(3) . . . . ?
P1 Lu1 N1 C2 50.7(3) . . . . ?
O1 Lu1 N1 C10 -134.0(3) . . . . ?
N2 Lu1 N1 C10 141.1(3) . . . . ?
C22 Lu1 N1 C10 -3.5(3) . . . . ?
N3 Lu1 N1 C10 83.6(3) . . . . ?
C28 Lu1 N1 C10 -117.9(3) . . . . ?
P1 Lu1 N1 C10 -122.5(3) . . . . ?
O1 Lu1 N2 C4 -108.4(3) . . . . ?
N1 Lu1 N2 C4 46.2(2) . . . . ?
C22 Lu1 N2 C4 131.9(3) . . . . ?
N3 Lu1 N2 C4 177.8(3) . . . . ?
C28 Lu1 N2 C4 -41.7(3) . . . . ?
P1 Lu1 N2 C4 -77.6(2) . . . . ?
O1 Lu1 N2 C6 59.0(3) . . . . ?
N1 Lu1 N2 C6 -146.5(3) . . . . ?
C22 Lu1 N2 C6 -60.8(3) . . . . ?
N3 Lu1 N2 C6 -14.9(2) . . . . ?
C28 Lu1 N2 C6 125.6(3) . . . . ?
P1 Lu1 N2 C6 89.7(2) . . . . ?
O1 Lu1 N3 C9 173.6(2) . . . . ?
N2 Lu1 N3 C9 -83.6(2) . . . . ?
N1 Lu1 N3 C9 -21.9(3) . . . . ?
C22 Lu1 N3 C9 71.8(2) . . . . ?
C28 Lu1 N3 C9 -166.4(2) . . . . ?
P1 Lu1 N3 C9 -179.7(2) . . . . ?
O1 Lu1 N3 C8 51.0(2) . . . . ?
N2 Lu1 N3 C8 153.7(3) . . . . ?
N1 Lu1 N3 C8 -144.5(2) . . . . ?
C22 Lu1 N3 C8 -50.9(3) . . . . ?
C28 Lu1 N3 C8 71.0(3) . . . . ?
P1 Lu1 N3 C8 57.7(3) . . . . ?
O1 Lu1 N3 C7 -67.9(2) . . . . ?
N2 Lu1 N3 C7 34.8(2) . . . . ?
N1 Lu1 N3 C7 96.6(2) . . . . ?
C22 Lu1 N3 C7 -169.8(2) . . . . ?
C28 Lu1 N3 C7 -47.9(3) . . . . ?
P1 Lu1 N3 C7 -61.2(2) . . . . ?
N2 Lu1 O1 P1 99.58(14) . . . . ?
N1 Lu1 O1 P1 18.7(3) . . . . ?
C22 Lu1 O1 P1 -111.03(14) . . . . ?
N3 Lu1 O1 P1 167.35(15) . . . . ?
C28 Lu1 O1 P1 1.02(13) . . . . ?
Lu1 O1 P1 C28 -1.45(19) . . . . ?
Lu1 O1 P1 C35 -127.61(14) . . . . ?
Lu1 O1 P1 C29 121.00(13) . . . . ?
N2 Lu1 P1 O1 -85.56(15) . . . . ?
N1 Lu1 P1 O1 -170.36(16) . . . . ?
C22 Lu1 P1 O1 76.90(16) . . . . ?
N3 Lu1 P1 O1 -12.95(15) . . . . ?
C28 Lu1 P1 O1 -178.4(2) . . . . ?
O1 Lu1 P1 C28 178.4(2) . . . . ?
N2 Lu1 P1 C28 92.83(17) . . . . ?
N1 Lu1 P1 C28 8.03(18) . . . . ?
C22 Lu1 P1 C28 -104.71(18) . . . . ?
N3 Lu1 P1 C28 165.44(17) . . . . ?
O1 Lu1 P1 C35 78.1(2) . . . . ?
N2 Lu1 P1 C35 -7.47(17) . . . . ?
N1 Lu1 P1 C35 -92.27(17) . . . . ?
C22 Lu1 P1 C35 154.99(17) . . . . ?
N3 Lu1 P1 C35 65.13(17) . . . . ?
C28 Lu1 P1 C35 -100.3(2) . . . . ?
O1 Lu1 P1 C29 -84.89(19) . . . . ?
N2 Lu1 P1 C29 -170.45(16) . . . . ?
N1 Lu1 P1 C29 104.75(17) . . . . ?
C22 Lu1 P1 C29 -7.99(17) . . . . ?
N3 Lu1 P1 C29 -97.84(16) . . . . ?
C28 Lu1 P1 C29 96.7(2) . . . . ?
C10 N1 C2 C3 -160.2(4) . . . . ?
Lu1 N1 C2 C3 26.0(5) . . . . ?
C10 N1 C2 C1 17.8(5) . . . . ?
Lu1 N1 C2 C1 -156.1(3) . . . . ?
N1 C2 C3 C4 18.5(6) . . . . ?
C1 C2 C3 C4 -159.5(4) . . . . ?
C6 N2 C4 C3 166.5(3) . . . . ?
Lu1 N2 C4 C3 -25.9(4) . . . . ?
C6 N2 C4 C5 -11.6(5) . . . . ?
Lu1 N2 C4 C5 155.9(3) . . . . ?
C2 C3 C4 N2 -19.0(6) . . . . ?
C2 C3 C4 C5 159.2(4) . . . . ?
C4 N2 C6 C7 159.3(3) . . . . ?
Lu1 N2 C6 C7 -8.2(4) . . . . ?
C9 N3 C7 C6 63.9(4) . . . . ?
C8 N3 C7 C6 -176.9(3) . . . . ?
Lu1 N3 C7 C6 -53.5(3) . . . . ?
N2 C6 C7 N3 42.9(4) . . . . ?
C2 N1 C10 C11 77.1(4) . . . . ?
Lu1 N1 C10 C11 -109.5(3) . . . . ?
C2 N1 C10 C15 -102.9(4) . . . . ?
Lu1 N1 C10 C15 70.4(4) . . . . ?
C15 C10 C11 C12 3.0(5) . . . . ?
N1 C10 C11 C12 -177.1(3) . . . . ?
C15 C10 C11 C19 -177.2(3) . . . . ?
N1 C10 C11 C19 2.8(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C19 C11 C12 C13 179.4(3) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C13 C14 C15 C16 178.0(3) . . . . ?
C11 C10 C15 C14 -2.7(5) . . . . ?
N1 C10 C15 C14 177.3(3) . . . . ?
C11 C10 C15 C16 179.7(3) . . . . ?
N1 C10 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C18 48.5(5) . . . . ?
C10 C15 C16 C18 -134.0(4) . . . . ?
C14 C15 C16 C17 -75.5(5) . . . . ?
C10 C15 C16 C17 102.0(4) . . . . ?
C12 C11 C19 C20 -63.4(4) . . . . ?
C10 C11 C19 C20 116.7(4) . . . . ?
C12 C11 C19 C21 59.9(4) . . . . ?
C10 C11 C19 C21 -120.0(4) . . . . ?
O1 Lu1 C22 C23 -159.2(4) . . . . ?
N2 Lu1 C22 C23 -40.2(5) . . . . ?
N1 Lu1 C22 C23 40.1(4) . . . . ?
N3 Lu1 C22 C23 -83.0(4) . . . . ?
C28 Lu1 C22 C23 132.9(4) . . . . ?
P1 Lu1 C22 C23 170.6(4) . . . . ?
O1 Lu1 C22 C27 25.3(3) . . . . ?
N2 Lu1 C22 C27 144.3(2) . . . . ?
N1 Lu1 C22 C27 -135.4(3) . . . . ?
N3 Lu1 C22 C27 101.5(3) . . . . ?
C28 Lu1 C22 C27 -42.6(3) . . . . ?
P1 Lu1 C22 C27 -4.9(3) . . . . ?
C27 C22 C23 C24 -0.8(6) . . . . ?
Lu1 C22 C23 C24 -176.3(3) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C22 -0.2(6) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
Lu1 C22 C27 C26 176.9(3) . . . . ?
O1 P1 C28 Lu1 1.29(17) . . . . ?
C35 P1 C28 Lu1 121.66(16) . . . . ?
C29 P1 C28 Lu1 -118.96(14) . . . . ?
O1 Lu1 C28 P1 -0.90(12) . . . . ?
N2 Lu1 C28 P1 -94.28(15) . . . . ?
N1 Lu1 C28 P1 -173.42(15) . . . . ?
C22 Lu1 C28 P1 89.76(16) . . . . ?
N3 Lu1 C28 P1 -22.4(3) . . . . ?
O1 P1 C29 C34 14.5(3) . . . . ?
C28 P1 C29 C34 134.4(3) . . . . ?
C35 P1 C29 C34 -99.0(3) . . . . ?
Lu1 P1 C29 C34 67.5(3) . . . . ?
O1 P1 C29 C30 -170.1(3) . . . . ?
C28 P1 C29 C30 -50.2(3) . . . . ?
C35 P1 C29 C30 76.4(3) . . . . ?
Lu1 P1 C29 C30 -117.1(3) . . . . ?
C34 C29 C30 C31 1.4(5) . . . . ?
P1 C29 C30 C31 -174.0(3) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C31 C32 C33 -2.0(6) . . . . ?
C31 C32 C33 C34 1.8(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C30 C29 C34 C33 -1.6(5) . . . . ?
P1 C29 C34 C33 174.0(3) . . . . ?
O1 P1 C35 C36 177.5(3) . . . . ?
C28 P1 C35 C36 56.4(4) . . . . ?
C29 P1 C35 C36 -67.6(3) . . . . ?
Lu1 P1 C35 C36 126.6(3) . . . . ?
O1 P1 C35 C40 -7.1(4) . . . . ?
C28 P1 C35 C40 -128.2(3) . . . . ?
C29 P1 C35 C40 107.8(3) . . . . ?
Lu1 P1 C35 C40 -58.0(4) . . . . ?
C40 C35 C36 C37 0.0(6) . . . . ?
P1 C35 C36 C37 175.4(3) . . . . ?
C35 C36 C37 C38 0.4(6) . . . . ?
C36 C37 C38 C39 -1.2(7) . . . . ?
C37 C38 C39 C40 1.6(7) . . . . ?
C38 C39 C40 C35 -1.2(7) . . . . ?
C36 C35 C40 C39 0.4(6) . . . . ?
P1 C35 C40 C39 -175.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_mo_dm13121_0m
_database_code_depnum_ccdc_archive 'CCDC 1046592'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Cl N3 O P Sc'
_chemical_formula_weight         702.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   27.730(4)
_cell_length_b                   9.8425(15)
_cell_length_c                   27.805(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.963(3)
_cell_angle_gamma                90
_cell_volume                     7579(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4631
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48937
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.065
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             13486
_reflns_number_gt                8022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1815P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13486
_refine_ls_number_parameters     846
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2659
_refine_ls_wR_factor_gt          0.2140
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.83350(4) 0.09421(10) 0.35812(4) 0.0232(3) Uani 1 1 d . . . . .
Sc2 Sc 0.36162(3) 0.91562(9) 0.32961(3) 0.0199(3) Uani 1 1 d . . . . .
P1 P 0.88817(5) -0.22130(14) 0.34177(5) 0.0267(3) Uani 1 1 d . . . . .
P2 P 0.34471(5) 0.60325(14) 0.38784(5) 0.0249(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77609(5) -0.05660(13) 0.30926(5) 0.0263(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31103(5) 0.76158(13) 0.27505(5) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.79174(17) 0.0662(5) 0.42284(16) 0.0319(11) Uani 1 1 d . . . . .
N2 N 0.7858(2) 0.2716(5) 0.3441(2) 0.0471(15) Uani 1 1 d . . . . .
N3 N 0.8593(2) 0.1852(6) 0.28434(19) 0.0559(17) Uani 1 1 d D . . . .
N4 N 0.42490(15) 0.8861(4) 0.28601(15) 0.0221(10) Uani 1 1 d . . . . .
N5 N 0.34663(16) 1.0906(4) 0.28140(16) 0.0271(10) Uani 1 1 d . . . . .
N6 N 0.28750(17) 1.0092(5) 0.35545(18) 0.0340(12) Uani 1 1 d . . . . .
O1 O 0.88158(13) -0.0716(4) 0.35172(13) 0.0270(8) Uani 1 1 d . . . . .
O2 O 0.35529(13) 0.7523(3) 0.37918(12) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.7569(3) 0.1518(10) 0.4968(3) 0.084(3) Uani 1 1 d . . . . .
H1A H 0.7687 0.0643 0.5095 0.127 Uiso 1 1 calc R U . . .
H1B H 0.7219 0.1571 0.4996 0.127 Uiso 1 1 calc R U . . .
H1C H 0.7726 0.2258 0.5153 0.127 Uiso 1 1 calc R U . . .
C2 C 0.7685(2) 0.1644(7) 0.4444(3) 0.0508(19) Uani 1 1 d . . . . .
C3 C 0.7533(3) 0.2833(8) 0.4235(3) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.7370 0.3433 0.4440 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7579(2) 0.3299(6) 0.3766(4) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.7272(3) 0.4518(7) 0.3612(4) 0.079(3) Uani 1 1 d . U . . .
H5A H 0.7388 0.4893 0.3313 0.119 Uiso 1 1 calc DR U . . .
H5B H 0.7296 0.5212 0.3865 0.119 Uiso 1 1 calc R U . . .
H5C H 0.6935 0.4234 0.3560 0.119 Uiso 1 1 calc R U . . .
C6 C 0.7847(3) 0.3315(7) 0.2998(3) 0.071(3) Uani 1 1 d D . . . .
H6A H 0.7999 0.4223 0.3029 0.085 Uiso 1 1 calc R U . . .
H6B H 0.7506 0.3449 0.2884 0.085 Uiso 1 1 calc DR U . . .
C7 C 0.8084(3) 0.2567(9) 0.2647(3) 0.084(3) Uani 1 1 d D U . . .
H7A H 0.8152 0.3181 0.2377 0.101 Uiso 1 1 calc R U . . .
H7B H 0.7863 0.1849 0.2519 0.101 Uiso 1 1 calc DR U . . .
C8 C 0.8875(4) 0.3145(9) 0.2926(4) 0.031(3) Uiso 0.5 1 d D U P A 1
H8A H 0.8977 0.3493 0.2616 0.046 Uiso 0.5 1 calc R U P A 1
H8B H 0.9161 0.2960 0.3138 0.046 Uiso 0.5 1 calc R U P A 1
H8C H 0.8673 0.3822 0.3076 0.046 Uiso 0.5 1 calc R U P A 1
C9 C 0.8790(6) 0.0980(14) 0.2505(5) 0.051(3) Uiso 0.5 1 d D U P A 1
H9A H 0.8880 0.1507 0.2225 0.077 Uiso 0.5 1 calc R U P A 1
H9B H 0.8551 0.0291 0.2404 0.077 Uiso 0.5 1 calc R U P A 1
H9C H 0.9078 0.0534 0.2652 0.077 Uiso 0.5 1 calc R U P A 1
C8' C 0.9136(4) 0.1664(18) 0.2799(6) 0.070(3) Uiso 0.5 1 d D U P A 2
H8'A H 0.9231 0.2050 0.2493 0.106 Uiso 0.5 1 calc R U P A 2
H8'B H 0.9214 0.0693 0.2808 0.106 Uiso 0.5 1 calc R U P A 2
H8'C H 0.9311 0.2127 0.3066 0.106 Uiso 0.5 1 calc R U P A 2
C9' C 0.8583(6) 0.0791(14) 0.2430(5) 0.070(4) Uiso 0.5 1 d D U P A 2
H9'A H 0.8696 0.1216 0.2138 0.105 Uiso 0.5 1 calc R U P A 2
H9'B H 0.8252 0.0462 0.2368 0.105 Uiso 0.5 1 calc DR U P A 2
H9'C H 0.8794 0.0027 0.2523 0.105 Uiso 0.5 1 calc R U P A 2
C10 C 0.7895(2) -0.0644(6) 0.4453(2) 0.0357(14) Uani 1 1 d . . . . .
C11 C 0.8280(2) -0.1146(8) 0.4759(2) 0.0514(19) Uani 1 1 d . . . . .
C12 C 0.8235(3) -0.2477(9) 0.4948(3) 0.064(2) Uani 1 1 d . . . . .
H12A H 0.8496 -0.2851 0.5139 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7831(3) -0.3226(10) 0.4865(3) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.7809 -0.4106 0.5002 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7445(3) -0.2714(8) 0.4577(3) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.7160 -0.3240 0.4524 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7478(2) -0.1419(7) 0.4366(2) 0.0390(15) Uani 1 1 d . . . . .
C16 C 0.7038(2) -0.0878(6) 0.4078(2) 0.0315(13) Uani 1 1 d . . . . .
H16A H 0.7142 -0.0082 0.3886 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6639(2) -0.0393(7) 0.4408(2) 0.0471(17) Uani 1 1 d . . . . .
H17A H 0.6773 0.0291 0.4634 0.071 Uiso 1 1 calc R U . . .
H17B H 0.6520 -0.1168 0.4589 0.071 Uiso 1 1 calc R U . . .
H17C H 0.6372 0.0006 0.4211 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6816(2) -0.1929(6) 0.3731(2) 0.0356(14) Uani 1 1 d . . . . .
H18A H 0.7061 -0.2244 0.3515 0.053 Uiso 1 1 calc R U . . .
H18B H 0.6547 -0.1517 0.3540 0.053 Uiso 1 1 calc R U . . .
H18C H 0.6697 -0.2701 0.3913 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8727(3) -0.0305(10) 0.4889(2) 0.066(2) Uani 1 1 d . U . . .
H19A H 0.8707 0.0560 0.4701 0.080 Uiso 1 1 calc R U . . .
C20 C 0.8750(3) 0.0052(13) 0.5428(3) 0.098(3) Uani 1 1 d . U . . .
H20A H 0.8454 0.0532 0.5505 0.148 Uiso 1 1 calc R U . . .
H20B H 0.9030 0.0636 0.5502 0.148 Uiso 1 1 calc R U . . .
H20C H 0.8780 -0.0784 0.5618 0.148 Uiso 1 1 calc R U . . .
C21 C 0.9187(3) -0.1027(9) 0.4776(3) 0.072(3) Uani 1 1 d . . . . .
H21A H 0.9178 -0.1253 0.4432 0.108 Uiso 1 1 calc R U . . .
H21B H 0.9217 -0.1863 0.4966 0.108 Uiso 1 1 calc R U . . .
H21C H 0.9463 -0.0435 0.4855 0.108 Uiso 1 1 calc R U . . .
C22 C 0.89304(19) 0.2243(5) 0.39811(19) 0.0259(12) Uani 1 1 d . U . . .
C23 C 0.8783(3) 0.3255(7) 0.4328(3) 0.0524(18) Uani 1 1 d . . . . .
H23A H 0.8453 0.3517 0.4317 0.063 Uiso 1 1 calc R U . . .
C24 C 0.9095(3) 0.3862(9) 0.4674(3) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.8984 0.4566 0.4874 0.083 Uiso 1 1 calc R U . . .
C25 C 0.9573(3) 0.3417(9) 0.4721(3) 0.068(2) Uani 1 1 d . . . . .
H25A H 0.9793 0.3809 0.4955 0.082 Uiso 1 1 calc R U . . .
C26 C 0.9723(3) 0.2386(9) 0.4417(3) 0.062(2) Uani 1 1 d . . . . .
H26A H 1.0048 0.2079 0.4442 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9401(2) 0.1811(7) 0.4082(3) 0.0500(17) Uani 1 1 d . U . . .
H27A H 0.9511 0.1056 0.3904 0.060 Uiso 1 1 calc R U . . .
C29 C 0.9488(2) -0.2668(5) 0.3607(2) 0.0295(13) Uani 1 1 d . . . . .
C30 C 0.9851(2) -0.1685(6) 0.3584(2) 0.0361(14) Uani 1 1 d . . . . .
H30A H 0.9773 -0.0802 0.3467 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0318(2) -0.1983(7) 0.3730(2) 0.0432(16) Uani 1 1 d . . . . .
H31A H 1.0559 -0.1301 0.3713 0.052 Uiso 1 1 calc R U . . .
C32 C 1.0444(3) -0.3246(8) 0.3898(2) 0.0493(18) Uani 1 1 d . . . . .
H32A H 1.0769 -0.3437 0.4000 0.059 Uiso 1 1 calc R U . . .
C33 C 1.0097(3) -0.4235(7) 0.3918(2) 0.0465(17) Uani 1 1 d . . . . .
H33A H 1.0185 -0.5114 0.4034 0.056 Uiso 1 1 calc R U . . .
C34 C 0.9613(2) -0.3965(6) 0.3770(2) 0.0373(14) Uani 1 1 d . . . . .
H34A H 0.9376 -0.4658 0.3781 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8812(2) -0.2643(5) 0.2786(2) 0.0290(13) Uani 1 1 d . . . . .
C36 C 0.9189(2) -0.2431(7) 0.2491(2) 0.0456(17) Uani 1 1 d . . . . .
H36A H 0.9486 -0.2081 0.2623 0.055 Uiso 1 1 calc R U . . .
C37 C 0.9138(3) -0.2721(8) 0.2008(3) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.9399 -0.2557 0.1808 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8710(3) -0.3248(7) 0.1811(3) 0.0488(18) Uani 1 1 d . . . . .
H38A H 0.8677 -0.3455 0.1477 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8333(2) -0.3469(6) 0.2102(2) 0.0404(16) Uani 1 1 d . . . . .
H39A H 0.8038 -0.3831 0.1969 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8381(2) -0.3170(5) 0.2586(2) 0.0331(14) Uani 1 1 d . . . . .
H40A H 0.8118 -0.3324 0.2785 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8474(2) -0.3253(6) 0.3735(2) 0.0388(15) Uani 1 1 d . . . . .
H28A H 0.8504 -0.3039 0.4079 0.058 Uiso 1 1 calc R U . . .
H28B H 0.8552 -0.4212 0.3686 0.058 Uiso 1 1 calc R U . . .
H28C H 0.8142 -0.3076 0.3613 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4974(2) 0.9663(7) 0.2469(2) 0.0468(17) Uani 1 1 d . . . . .
H41A H 0.5097 0.8785 0.2587 0.070 Uiso 1 1 calc R U . . .
H41B H 0.5170 1.0396 0.2616 0.070 Uiso 1 1 calc R U . . .
H41C H 0.4991 0.9699 0.2118 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4463(2) 0.9827(6) 0.2599(2) 0.0314(13) Uani 1 1 d . . . . .
C43 C 0.4239(2) 1.1024(6) 0.2451(2) 0.0369(15) Uani 1 1 d . . . . .
H43A H 0.4432 1.1622 0.2274 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3765(2) 1.1492(5) 0.2523(2) 0.0326(14) Uani 1 1 d . . . . .
C45 C 0.3611(3) 1.2706(6) 0.2224(2) 0.0459(17) Uani 1 1 d . . . . .
H45A H 0.3280 1.2958 0.2294 0.069 Uiso 1 1 calc R U . . .
H45B H 0.3624 1.2482 0.1882 0.069 Uiso 1 1 calc R U . . .
H45C H 0.3828 1.3469 0.2302 0.069 Uiso 1 1 calc R U . . .
C46 C 0.2988(2) 1.1520(6) 0.2840(2) 0.0387(15) Uani 1 1 d . . . . .
H46A H 0.2857 1.1716 0.2509 0.046 Uiso 1 1 calc R U . . .
H46B H 0.3021 1.2395 0.3014 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2647(3) 1.0656(8) 0.3082(3) 0.058(2) Uani 1 1 d . . . . .
H47A H 0.2546 0.9894 0.2868 0.069 Uiso 1 1 calc R U . . .
H47B H 0.2356 1.1190 0.3150 0.069 Uiso 1 1 calc R U . . .
C48 C 0.2932(3) 1.1210(9) 0.3894(3) 0.074(3) Uani 1 1 d . . . . .
H48A H 0.2614 1.1530 0.3981 0.112 Uiso 1 1 calc R U . . .
H48B H 0.3107 1.1955 0.3746 0.112 Uiso 1 1 calc R U . . .
H48C H 0.3116 1.0900 0.4184 0.112 Uiso 1 1 calc R U . . .
C49 C 0.2528(3) 0.9110(7) 0.3705(3) 0.058(2) Uani 1 1 d . . . . .
H49A H 0.2238 0.9582 0.3803 0.086 Uiso 1 1 calc R U . . .
H49B H 0.2668 0.8583 0.3976 0.086 Uiso 1 1 calc R U . . .
H49C H 0.2441 0.8497 0.3436 0.086 Uiso 1 1 calc R U . . .
C50 C 0.44714(19) 0.7529(5) 0.28538(18) 0.0234(11) Uani 1 1 d . . . . .
C51 C 0.4369(2) 0.6686(6) 0.24460(19) 0.0275(12) Uani 1 1 d . . . . .
C52 C 0.4553(2) 0.5374(6) 0.2454(2) 0.0356(14) Uani 1 1 d . . . . .
H52A H 0.4485 0.4790 0.2187 0.043 Uiso 1 1 calc R U . . .
C53 C 0.4833(2) 0.4907(7) 0.2839(2) 0.0440(16) Uani 1 1 d . . . . .
H53A H 0.4945 0.3994 0.2843 0.053 Uiso 1 1 calc R U . . .
C54 C 0.4953(2) 0.5746(7) 0.3221(2) 0.0396(15) Uani 1 1 d . . . . .
H54A H 0.5161 0.5422 0.3479 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4776(2) 0.7057(6) 0.3237(2) 0.0310(13) Uani 1 1 d . . . . .
C56 C 0.4933(2) 0.7975(7) 0.3654(2) 0.0370(15) Uani 1 1 d . . . . .
H56A H 0.4753 0.8852 0.3617 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4825(3) 0.7348(7) 0.4153(2) 0.0485(17) Uani 1 1 d . . . . .
H57A H 0.4479 0.7150 0.4161 0.073 Uiso 1 1 calc R U . . .
H57B H 0.4918 0.7995 0.4409 0.073 Uiso 1 1 calc R U . . .
H57C H 0.5009 0.6506 0.4201 0.073 Uiso 1 1 calc R U . . .
C58 C 0.5469(3) 0.8280(10) 0.3660(3) 0.072(3) Uani 1 1 d . . . . .
H58A H 0.5547 0.8677 0.3350 0.108 Uiso 1 1 calc R U . . .
H58B H 0.5651 0.7437 0.3713 0.108 Uiso 1 1 calc R U . . .
H58C H 0.5553 0.8923 0.3919 0.108 Uiso 1 1 calc R U . . .
C59 C 0.4077(2) 0.7192(6) 0.19983(19) 0.0304(13) Uani 1 1 d . . . . .
H59A H 0.3910 0.8051 0.2086 0.036 Uiso 1 1 calc R U . . .
C60 C 0.3695(2) 0.6194(6) 0.1809(2) 0.0349(14) Uani 1 1 d . . . . .
H60A H 0.3522 0.6579 0.1525 0.052 Uiso 1 1 calc R U . . .
H60B H 0.3466 0.6019 0.2059 0.052 Uiso 1 1 calc R U . . .
H60C H 0.3850 0.5340 0.1722 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4415(3) 0.7521(7) 0.1592(2) 0.0488(17) Uani 1 1 d . . . . .
H61A H 0.4224 0.7844 0.1309 0.073 Uiso 1 1 calc R U . . .
H61B H 0.4593 0.6701 0.1509 0.073 Uiso 1 1 calc R U . . .
H61C H 0.4645 0.8229 0.1701 0.073 Uiso 1 1 calc R U . . .
C62 C 0.40382(18) 1.0450(5) 0.38787(17) 0.0195(11) Uani 1 1 d . U . . .
C63 C 0.4353(2) 1.1546(6) 0.3700(2) 0.0410(15) Uani 1 1 d . . . . .
H63A H 0.4335 1.1775 0.3368 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4672(3) 1.2238(7) 0.4015(2) 0.0494(18) Uani 1 1 d . . . . .
H64A H 0.4858 1.2959 0.3893 0.059 Uiso 1 1 calc R U . . .
C65 C 0.4726(3) 1.1919(8) 0.4488(2) 0.0534(19) Uani 1 1 d . . . . .
H65A H 0.4948 1.2395 0.4697 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4446(3) 1.0875(8) 0.4655(3) 0.061(2) Uani 1 1 d . . . . .
H66A H 0.4478 1.0618 0.4985 0.073 Uiso 1 1 calc R U . . .
C67 C 0.4120(3) 1.0204(7) 0.4349(2) 0.0468(17) Uani 1 1 d . . . . .
H67A H 0.3936 0.9500 0.4484 0.056 Uiso 1 1 calc R U . . .
C68 C 0.3628(2) 0.5629(5) 0.45003(19) 0.0287(13) Uani 1 1 d . . . . .
C69 C 0.3739(2) 0.4312(6) 0.4643(2) 0.0424(16) Uani 1 1 d . . . . .
H69A H 0.3721 0.3590 0.4416 0.051 Uiso 1 1 calc R U . . .
C70 C 0.3876(3) 0.4061(8) 0.5124(3) 0.058(2) Uani 1 1 d . . . . .
H70A H 0.3952 0.3160 0.5224 0.070 Uiso 1 1 calc R U . . .
C71 C 0.3903(3) 0.5084(8) 0.5449(2) 0.0515(19) Uani 1 1 d . . . . .
H71A H 0.3998 0.4899 0.5776 0.062 Uiso 1 1 calc R U . . .
C72 C 0.3792(3) 0.6402(7) 0.5306(2) 0.0527(19) Uani 1 1 d . . . . .
H72A H 0.3808 0.7122 0.5534 0.063 Uiso 1 1 calc R U . . .
C73 C 0.3658(2) 0.6657(6) 0.4827(2) 0.0396(16) Uani 1 1 d . . . . .
H73A H 0.3587 0.7561 0.4726 0.048 Uiso 1 1 calc R U . . .
C74 C 0.2812(2) 0.5567(5) 0.38033(19) 0.0252(12) Uani 1 1 d . . . . .
C75 C 0.2511(2) 0.5772(6) 0.4181(2) 0.0350(14) Uani 1 1 d . . . . .
H75A H 0.2640 0.6102 0.4482 0.042 Uiso 1 1 calc R U . . .
C76 C 0.2019(2) 0.5494(6) 0.4117(2) 0.0407(15) Uani 1 1 d . . . . .
H76A H 0.1810 0.5657 0.4372 0.049 Uiso 1 1 calc R U . . .
C77 C 0.1833(2) 0.4980(6) 0.3683(2) 0.0410(16) Uani 1 1 d . . . . .
H77A H 0.1498 0.4789 0.3640 0.049 Uiso 1 1 calc R U . . .
C78 C 0.2132(2) 0.4746(6) 0.3316(2) 0.0383(15) Uani 1 1 d . . . . .
H78A H 0.2004 0.4370 0.3021 0.046 Uiso 1 1 calc R U . . .
C79 C 0.2618(2) 0.5052(5) 0.3367(2) 0.0308(13) Uani 1 1 d . . . . .
H79A H 0.2821 0.4911 0.3106 0.037 Uiso 1 1 calc R U . . .
C80 C 0.3769(2) 0.4955(6) 0.3492(2) 0.0375(15) Uani 1 1 d . . . . .
H80A H 0.3676 0.5165 0.3156 0.056 Uiso 1 1 calc R U . . .
H80B H 0.3692 0.4004 0.3559 0.056 Uiso 1 1 calc R U . . .
H80C H 0.4117 0.5103 0.3549 0.056 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 O1 2.121(4) . ?
Sc1 N1 2.207(5) . ?
Sc1 N2 2.214(5) . ?
Sc1 C22 2.326(5) . ?
Sc1 N3 2.382(5) . ?
Sc1 Cl1 2.5218(16) . ?
Sc2 O2 2.130(3) . ?
Sc2 N4 2.203(4) . ?
Sc2 N5 2.208(4) . ?
Sc2 C62 2.328(4) . ?
Sc2 N6 2.396(5) . ?
Sc2 Cl2 2.5196(16) . ?
P1 O1 1.512(4) . ?
P1 C28 1.791(6) . ?
P1 C29 1.792(6) . ?
P1 C35 1.808(6) . ?
P2 O2 1.518(4) . ?
P2 C80 1.782(6) . ?
P2 C68 1.819(6) . ?
P2 C74 1.822(6) . ?
N1 C2 1.323(8) . ?
N1 C10 1.431(8) . ?
N2 C4 1.348(10) . ?
N2 C6 1.365(9) . ?
N3 C9 1.405(9) . ?
N3 C8 1.505(8) . ?
N3 C8' 1.530(9) . ?
N3 C9' 1.553(9) . ?
N3 C7 1.643(10) . ?
N4 C42 1.352(7) . ?
N4 C50 1.449(6) . ?
N5 C44 1.321(7) . ?
N5 C46 1.462(7) . ?
N6 C49 1.442(8) . ?
N6 C48 1.454(9) . ?
N6 C47 1.532(8) . ?
C1 C2 1.513(11) . ?
C2 C3 1.364(11) . ?
C3 C4 1.395(11) . ?
C4 C5 1.519(10) . ?
C6 C7 1.410(8) . ?
C8' C9' 2.00(2) . ?
C10 C15 1.397(9) . ?
C10 C11 1.418(9) . ?
C11 C12 1.420(10) . ?
C11 C19 1.521(10) . ?
C12 C13 1.352(11) . ?
C13 C14 1.395(10) . ?
C14 C15 1.409(9) . ?
C15 C16 1.520(8) . ?
C16 C18 1.523(8) . ?
C16 C17 1.549(8) . ?
C19 C21 1.506(11) . ?
C19 C20 1.535(10) . ?
C22 C27 1.388(8) . ?
C22 C23 1.460(9) . ?
C23 C24 1.394(10) . ?
C24 C25 1.397(12) . ?
C25 C26 1.397(12) . ?
C26 C27 1.379(10) . ?
C29 C34 1.393(8) . ?
C29 C30 1.401(8) . ?
C30 C31 1.368(8) . ?
C31 C32 1.367(9) . ?
C32 C33 1.372(10) . ?
C33 C34 1.409(9) . ?
C35 C36 1.377(8) . ?
C35 C40 1.391(8) . ?
C36 C37 1.372(9) . ?
C37 C38 1.384(9) . ?
C38 C39 1.371(9) . ?
C39 C40 1.379(9) . ?
C41 C42 1.489(8) . ?
C42 C43 1.386(8) . ?
C43 C44 1.416(9) . ?
C44 C45 1.504(8) . ?
C46 C47 1.462(9) . ?
C50 C55 1.403(7) . ?
C50 C51 1.422(7) . ?
C51 C52 1.390(8) . ?
C51 C59 1.532(8) . ?
C52 C53 1.370(9) . ?
C53 C54 1.373(9) . ?
C54 C55 1.382(8) . ?
C55 C56 1.517(8) . ?
C56 C58 1.515(9) . ?
C56 C57 1.560(9) . ?
C59 C60 1.519(8) . ?
C59 C61 1.539(8) . ?
C62 C67 1.337(8) . ?
C62 C63 1.489(8) . ?
C63 C64 1.389(9) . ?
C64 C65 1.353(9) . ?
C65 C66 1.384(10) . ?
C66 C67 1.377(10) . ?
C68 C73 1.360(8) . ?
C68 C69 1.385(8) . ?
C69 C70 1.394(9) . ?
C70 C71 1.354(10) . ?
C71 C72 1.386(10) . ?
C72 C73 1.387(8) . ?
C74 C75 1.391(8) . ?
C74 C79 1.396(8) . ?
C75 C76 1.395(8) . ?
C76 C77 1.383(9) . ?
C77 C78 1.368(9) . ?
C78 C79 1.381(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 N1 109.33(17) . . ?
O1 Sc1 N2 164.8(2) . . ?
N1 Sc1 N2 84.7(2) . . ?
O1 Sc1 C22 91.71(17) . . ?
N1 Sc1 C22 93.92(18) . . ?
N2 Sc1 C22 93.07(18) . . ?
O1 Sc1 N3 89.96(19) . . ?
N1 Sc1 N3 160.5(2) . . ?
N2 Sc1 N3 75.8(2) . . ?
C22 Sc1 N3 88.14(18) . . ?
O1 Sc1 Cl1 83.34(10) . . ?
N1 Sc1 Cl1 91.29(13) . . ?
N2 Sc1 Cl1 90.81(13) . . ?
C22 Sc1 Cl1 173.77(14) . . ?
N3 Sc1 Cl1 88.08(13) . . ?
O2 Sc2 N4 110.56(15) . . ?
O2 Sc2 N5 164.09(16) . . ?
N4 Sc2 N5 84.21(17) . . ?
O2 Sc2 C62 91.02(16) . . ?
N4 Sc2 C62 93.96(17) . . ?
N5 Sc2 C62 93.89(17) . . ?
O2 Sc2 N6 89.73(16) . . ?
N4 Sc2 N6 159.34(16) . . ?
N5 Sc2 N6 75.22(17) . . ?
C62 Sc2 N6 89.38(17) . . ?
O2 Sc2 Cl2 82.74(10) . . ?
N4 Sc2 Cl2 91.37(12) . . ?
N5 Sc2 Cl2 91.27(12) . . ?
C62 Sc2 Cl2 172.93(14) . . ?
N6 Sc2 Cl2 87.26(13) . . ?
O1 P1 C28 112.4(3) . . ?
O1 P1 C29 108.1(2) . . ?
C28 P1 C29 108.6(3) . . ?
O1 P1 C35 113.4(2) . . ?
C28 P1 C35 107.8(3) . . ?
C29 P1 C35 106.2(3) . . ?
O2 P2 C80 111.9(3) . . ?
O2 P2 C68 108.4(2) . . ?
C80 P2 C68 108.7(3) . . ?
O2 P2 C74 114.8(2) . . ?
C80 P2 C74 107.0(3) . . ?
C68 P2 C74 105.7(2) . . ?
C2 N1 C10 115.2(6) . . ?
C2 N1 Sc1 124.5(5) . . ?
C10 N1 Sc1 120.2(3) . . ?
C4 N2 C6 115.9(6) . . ?
C4 N2 Sc1 125.1(5) . . ?
C6 N2 Sc1 119.0(5) . . ?
C9 N3 C8 113.5(9) . . ?
C8' N3 C9' 80.7(10) . . ?
C9 N3 C7 113.4(8) . . ?
C8 N3 C7 96.9(6) . . ?
C8' N3 C7 149.0(8) . . ?
C9' N3 C7 93.4(6) . . ?
C9 N3 Sc1 119.4(7) . . ?
C8 N3 Sc1 111.4(5) . . ?
C8' N3 Sc1 111.4(7) . . ?
C9' N3 Sc1 113.0(8) . . ?
C7 N3 Sc1 99.0(4) . . ?
C42 N4 C50 115.5(4) . . ?
C42 N4 Sc2 126.0(4) . . ?
C50 N4 Sc2 118.5(3) . . ?
C44 N5 C46 116.6(5) . . ?
C44 N5 Sc2 127.5(4) . . ?
C46 N5 Sc2 115.8(4) . . ?
C49 N6 C48 111.8(6) . . ?
C49 N6 C47 103.8(5) . . ?
C48 N6 C47 108.0(6) . . ?
C49 N6 Sc2 115.2(4) . . ?
C48 N6 Sc2 114.8(5) . . ?
C47 N6 Sc2 101.8(4) . . ?
P1 O1 Sc1 148.0(2) . . ?
P2 O2 Sc2 148.8(2) . . ?
N1 C2 C3 125.5(7) . . ?
N1 C2 C1 120.7(7) . . ?
C3 C2 C1 113.8(7) . . ?
C2 C3 C4 129.7(7) . . ?
N2 C4 C3 124.9(6) . . ?
N2 C4 C5 118.6(8) . . ?
C3 C4 C5 116.4(8) . . ?
N2 C6 C7 114.1(7) . . ?
C6 C7 N3 114.7(7) . . ?
N3 C8' C9' 50.2(5) . . ?
N3 C9' C8' 49.2(6) . . ?
C15 C10 C11 120.3(6) . . ?
C15 C10 N1 118.0(5) . . ?
C11 C10 N1 121.8(6) . . ?
C10 C11 C12 117.9(7) . . ?
C10 C11 C19 122.2(7) . . ?
C12 C11 C19 119.9(6) . . ?
C13 C12 C11 121.8(7) . . ?
C12 C13 C14 120.4(7) . . ?
C13 C14 C15 120.1(7) . . ?
C10 C15 C14 119.5(6) . . ?
C10 C15 C16 122.4(6) . . ?
C14 C15 C16 118.0(6) . . ?
C15 C16 C18 112.5(5) . . ?
C15 C16 C17 111.9(5) . . ?
C18 C16 C17 107.9(5) . . ?
C21 C19 C11 112.4(8) . . ?
C21 C19 C20 108.7(7) . . ?
C11 C19 C20 110.5(6) . . ?
C27 C22 C23 111.6(6) . . ?
C27 C22 Sc1 124.4(4) . . ?
C23 C22 Sc1 118.4(4) . . ?
C24 C23 C22 124.3(7) . . ?
C23 C24 C25 118.8(8) . . ?
C24 C25 C26 118.8(7) . . ?
C27 C26 C25 120.3(8) . . ?
C26 C27 C22 125.4(7) . . ?
C34 C29 C30 118.7(5) . . ?
C34 C29 P1 122.6(5) . . ?
C30 C29 P1 118.7(4) . . ?
C31 C30 C29 120.7(6) . . ?
C32 C31 C30 121.1(7) . . ?
C31 C32 C33 119.5(6) . . ?
C32 C33 C34 120.9(6) . . ?
C29 C34 C33 119.1(6) . . ?
C36 C35 C40 118.8(6) . . ?
C36 C35 P1 119.7(4) . . ?
C40 C35 P1 121.4(5) . . ?
C37 C36 C35 120.5(6) . . ?
C36 C37 C38 120.6(7) . . ?
C39 C38 C37 119.3(6) . . ?
C38 C39 C40 120.4(6) . . ?
C39 C40 C35 120.4(6) . . ?
N4 C42 C43 123.7(5) . . ?
N4 C42 C41 120.3(5) . . ?
C43 C42 C41 116.0(5) . . ?
C42 C43 C44 129.8(5) . . ?
N5 C44 C43 124.1(5) . . ?
N5 C44 C45 121.1(6) . . ?
C43 C44 C45 114.8(5) . . ?
N5 C46 C47 113.1(5) . . ?
C46 C47 N6 111.0(6) . . ?
C55 C50 C51 120.0(5) . . ?
C55 C50 N4 122.0(5) . . ?
C51 C50 N4 118.0(4) . . ?
C52 C51 C50 118.2(5) . . ?
C52 C51 C59 119.5(5) . . ?
C50 C51 C59 122.3(5) . . ?
C53 C52 C51 121.1(6) . . ?
C52 C53 C54 120.6(6) . . ?
C53 C54 C55 120.9(6) . . ?
C54 C55 C50 119.2(5) . . ?
C54 C55 C56 119.4(5) . . ?
C50 C55 C56 121.4(5) . . ?
C58 C56 C55 111.6(5) . . ?
C58 C56 C57 107.6(5) . . ?
C55 C56 C57 112.6(5) . . ?
C60 C59 C51 113.7(5) . . ?
C60 C59 C61 108.9(5) . . ?
C51 C59 C61 110.4(5) . . ?
C67 C62 C63 112.6(5) . . ?
C67 C62 Sc2 129.4(4) . . ?
C63 C62 Sc2 116.5(4) . . ?
C64 C63 C62 120.6(6) . . ?
C65 C64 C63 122.2(7) . . ?
C64 C65 C66 117.6(6) . . ?
C67 C66 C65 120.6(7) . . ?
C62 C67 C66 126.2(7) . . ?
C73 C68 C69 120.0(5) . . ?
C73 C68 P2 118.5(4) . . ?
C69 C68 P2 121.5(5) . . ?
C68 C69 C70 119.1(6) . . ?
C71 C70 C69 120.8(6) . . ?
C70 C71 C72 120.0(6) . . ?
C71 C72 C73 119.3(6) . . ?
C68 C73 C72 120.8(6) . . ?
C75 C74 C79 119.4(5) . . ?
C75 C74 P2 119.4(4) . . ?
C79 C74 P2 121.2(4) . . ?
C74 C75 C76 119.8(5) . . ?
C77 C76 C75 120.1(6) . . ?
C78 C77 C76 120.0(6) . . ?
C77 C78 C79 120.8(6) . . ?
C78 C79 C74 119.9(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
C28 P1 O1 Sc1 -46.0(5) . . . . ?
C29 P1 O1 Sc1 -165.9(4) . . . . ?
C35 P1 O1 Sc1 76.7(5) . . . . ?
C80 P2 O2 Sc2 48.3(5) . . . . ?
C68 P2 O2 Sc2 168.2(4) . . . . ?
C74 P2 O2 Sc2 -73.9(5) . . . . ?
C10 N1 C2 C3 -159.3(7) . . . . ?
Sc1 N1 C2 C3 22.4(9) . . . . ?
C10 N1 C2 C1 21.1(9) . . . . ?
Sc1 N1 C2 C1 -157.1(5) . . . . ?
N1 C2 C3 C4 -0.2(13) . . . . ?
C1 C2 C3 C4 179.5(8) . . . . ?
C6 N2 C4 C3 178.9(7) . . . . ?
Sc1 N2 C4 C3 -3.1(9) . . . . ?
C6 N2 C4 C5 1.8(9) . . . . ?
Sc1 N2 C4 C5 179.8(5) . . . . ?
C2 C3 C4 N2 -10.7(13) . . . . ?
C2 C3 C4 C5 166.5(7) . . . . ?
C4 N2 C6 C7 -171.0(7) . . . . ?
Sc1 N2 C6 C7 10.8(10) . . . . ?
N2 C6 C7 N3 -40.3(11) . . . . ?
C9 N3 C7 C6 172.6(10) . . . . ?
C8 N3 C7 C6 -68.0(9) . . . . ?
C8' N3 C7 C6 -123.5(16) . . . . ?
C9' N3 C7 C6 158.9(10) . . . . ?
Sc1 N3 C7 C6 45.0(8) . . . . ?
C9 N3 C8' C9' -0.8(13) . . . . ?
C8 N3 C8' C9' -143.9(9) . . . . ?
C7 N3 C8' C9' -81.1(16) . . . . ?
Sc1 N3 C8' C9' 111.1(8) . . . . ?
C9 N3 C9' C8' 2(3) . . . . ?
C8 N3 C9' C8' 46.8(11) . . . . ?
C7 N3 C9' C8' 149.3(8) . . . . ?
Sc1 N3 C9' C8' -109.4(8) . . . . ?
C2 N1 C10 C15 79.9(7) . . . . ?
Sc1 N1 C10 C15 -101.8(5) . . . . ?
C2 N1 C10 C11 -99.5(7) . . . . ?
Sc1 N1 C10 C11 78.8(6) . . . . ?
C15 C10 C11 C12 3.4(10) . . . . ?
N1 C10 C11 C12 -177.3(6) . . . . ?
C15 C10 C11 C19 -176.0(6) . . . . ?
N1 C10 C11 C19 3.3(10) . . . . ?
C10 C11 C12 C13 -3.5(12) . . . . ?
C19 C11 C12 C13 175.9(8) . . . . ?
C11 C12 C13 C14 1.3(15) . . . . ?
C12 C13 C14 C15 1.0(14) . . . . ?
C11 C10 C15 C14 -1.2(9) . . . . ?
N1 C10 C15 C14 179.4(6) . . . . ?
C11 C10 C15 C16 174.4(6) . . . . ?
N1 C10 C15 C16 -4.9(8) . . . . ?
C13 C14 C15 C10 -1.1(11) . . . . ?
C13 C14 C15 C16 -176.9(7) . . . . ?
C10 C15 C16 C18 137.9(6) . . . . ?
C14 C15 C16 C18 -46.4(8) . . . . ?
C10 C15 C16 C17 -100.3(7) . . . . ?
C14 C15 C16 C17 75.3(8) . . . . ?
C10 C11 C19 C21 -125.4(8) . . . . ?
C12 C11 C19 C21 55.2(9) . . . . ?
C10 C11 C19 C20 113.0(8) . . . . ?
C12 C11 C19 C20 -66.4(11) . . . . ?
C27 C22 C23 C24 8.8(10) . . . . ?
Sc1 C22 C23 C24 163.6(6) . . . . ?
C22 C23 C24 C25 -4.9(12) . . . . ?
C23 C24 C25 C26 0.4(12) . . . . ?
C24 C25 C26 C27 -0.7(12) . . . . ?
C25 C26 C27 C22 5.8(12) . . . . ?
C23 C22 C27 C26 -9.2(10) . . . . ?
Sc1 C22 C27 C26 -162.3(6) . . . . ?
O1 P1 C29 C34 150.4(5) . . . . ?
C28 P1 C29 C34 28.2(6) . . . . ?
C35 P1 C29 C34 -87.5(5) . . . . ?
O1 P1 C29 C30 -30.2(5) . . . . ?
C28 P1 C29 C30 -152.5(5) . . . . ?
C35 P1 C29 C30 91.8(5) . . . . ?
C34 C29 C30 C31 -1.4(9) . . . . ?
P1 C29 C30 C31 179.3(5) . . . . ?
C29 C30 C31 C32 0.3(10) . . . . ?
C30 C31 C32 C33 0.5(10) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C30 C29 C34 C33 1.6(9) . . . . ?
P1 C29 C34 C33 -179.1(5) . . . . ?
C32 C33 C34 C29 -0.8(9) . . . . ?
O1 P1 C35 C36 80.3(5) . . . . ?
C28 P1 C35 C36 -154.5(5) . . . . ?
C29 P1 C35 C36 -38.2(5) . . . . ?
O1 P1 C35 C40 -98.8(5) . . . . ?
C28 P1 C35 C40 26.4(5) . . . . ?
C29 P1 C35 C40 142.7(5) . . . . ?
C40 C35 C36 C37 0.7(10) . . . . ?
P1 C35 C36 C37 -178.4(6) . . . . ?
C35 C36 C37 C38 -0.9(12) . . . . ?
C36 C37 C38 C39 0.6(12) . . . . ?
C37 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C35 -0.2(9) . . . . ?
C36 C35 C40 C39 -0.2(9) . . . . ?
P1 C35 C40 C39 178.9(4) . . . . ?
C50 N4 C42 C43 161.4(5) . . . . ?
Sc2 N4 C42 C43 -20.1(8) . . . . ?
C50 N4 C42 C41 -20.8(7) . . . . ?
Sc2 N4 C42 C41 157.7(4) . . . . ?
N4 C42 C43 C44 -1.0(10) . . . . ?
C41 C42 C43 C44 -178.9(6) . . . . ?
C46 N5 C44 C43 -179.4(5) . . . . ?
Sc2 N5 C44 C43 3.9(8) . . . . ?
C46 N5 C44 C45 -1.7(8) . . . . ?
Sc2 N5 C44 C45 -178.4(4) . . . . ?
C42 C43 C44 N5 9.9(10) . . . . ?
C42 C43 C44 C45 -167.9(6) . . . . ?
C44 N5 C46 C47 167.3(6) . . . . ?
Sc2 N5 C46 C47 -15.6(7) . . . . ?
N5 C46 C47 N6 47.3(8) . . . . ?
C49 N6 C47 C46 -171.1(6) . . . . ?
C48 N6 C47 C46 70.0(7) . . . . ?
Sc2 N6 C47 C46 -51.2(6) . . . . ?
C42 N4 C50 C55 101.2(6) . . . . ?
Sc2 N4 C50 C55 -77.4(6) . . . . ?
C42 N4 C50 C51 -79.5(6) . . . . ?
Sc2 N4 C50 C51 101.8(5) . . . . ?
C55 C50 C51 C52 3.8(8) . . . . ?
N4 C50 C51 C52 -175.5(5) . . . . ?
C55 C50 C51 C59 -174.3(5) . . . . ?
N4 C50 C51 C59 6.4(8) . . . . ?
C50 C51 C52 C53 -0.9(9) . . . . ?
C59 C51 C52 C53 177.2(6) . . . . ?
C51 C52 C53 C54 -2.5(10) . . . . ?
C52 C53 C54 C55 3.2(10) . . . . ?
C53 C54 C55 C50 -0.4(9) . . . . ?
C53 C54 C55 C56 -177.4(6) . . . . ?
C51 C50 C55 C54 -3.1(8) . . . . ?
N4 C50 C55 C54 176.1(5) . . . . ?
C51 C50 C55 C56 173.9(5) . . . . ?
N4 C50 C55 C56 -6.8(8) . . . . ?
C54 C55 C56 C58 64.7(8) . . . . ?
C50 C55 C56 C58 -112.3(7) . . . . ?
C54 C55 C56 C57 -56.4(7) . . . . ?
C50 C55 C56 C57 126.6(6) . . . . ?
C52 C51 C59 C60 47.0(7) . . . . ?
C50 C51 C59 C60 -134.9(5) . . . . ?
C52 C51 C59 C61 -75.6(7) . . . . ?
C50 C51 C59 C61 102.5(6) . . . . ?
C67 C62 C63 C64 -2.9(9) . . . . ?
Sc2 C62 C63 C64 -170.4(5) . . . . ?
C62 C63 C64 C65 2.7(11) . . . . ?
C63 C64 C65 C66 -0.7(12) . . . . ?
C64 C65 C66 C67 -0.8(12) . . . . ?
C63 C62 C67 C66 1.5(10) . . . . ?
Sc2 C62 C67 C66 167.0(6) . . . . ?
C65 C66 C67 C62 0.4(13) . . . . ?
O2 P2 C68 C73 22.5(6) . . . . ?
C80 P2 C68 C73 144.4(5) . . . . ?
C74 P2 C68 C73 -101.0(5) . . . . ?
O2 P2 C68 C69 -156.7(5) . . . . ?
C80 P2 C68 C69 -34.8(6) . . . . ?
C74 P2 C68 C69 79.8(6) . . . . ?
C73 C68 C69 C70 0.7(10) . . . . ?
P2 C68 C69 C70 179.8(5) . . . . ?
C68 C69 C70 C71 -0.1(11) . . . . ?
C69 C70 C71 C72 0.1(12) . . . . ?
C70 C71 C72 C73 -0.5(12) . . . . ?
C69 C68 C73 C72 -1.1(10) . . . . ?
P2 C68 C73 C72 179.7(5) . . . . ?
C71 C72 C73 C68 1.0(11) . . . . ?
O2 P2 C74 C75 -82.9(5) . . . . ?
C80 P2 C74 C75 152.4(4) . . . . ?
C68 P2 C74 C75 36.6(5) . . . . ?
O2 P2 C74 C79 94.8(5) . . . . ?
C80 P2 C74 C79 -29.9(5) . . . . ?
C68 P2 C74 C79 -145.8(4) . . . . ?
C79 C74 C75 C76 -1.5(8) . . . . ?
P2 C74 C75 C76 176.2(5) . . . . ?
C74 C75 C76 C77 1.7(9) . . . . ?
C75 C76 C77 C78 -0.1(9) . . . . ?
C76 C77 C78 C79 -1.7(9) . . . . ?
C77 C78 C79 C74 1.9(9) . . . . ?
C75 C74 C79 C78 -0.3(8) . . . . ?
P2 C74 C79 C78 -178.0(4) . . . . ?

_refine_diff_density_max         1.826
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4

