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

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

data_ruf14
_database_code_depnum_ccdc_archive 'CCDC 901055'
_audit_update_record             
;
2012-09-12 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_DrKonstantinRufanov_1347454748.RUF14_new.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Cl Lu N4 P2'
_chemical_formula_sum            'C40 H56 Cl Lu N4 P2'
_chemical_formula_weight         865.25

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'
Cl Cl 0.1484 0.1585 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.255(3)
_cell_length_b                   12.900(3)
_cell_length_c                   15.145(4)
_cell_angle_alpha                104.05(3)
_cell_angle_beta                 103.39(3)
_cell_angle_gamma                95.60(3)
_cell_volume                     2047.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    none
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.3700
_exptl_absorpt_correction_T_max  0.5757
_exptl_absorpt_process_details   DIFABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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  'Stoe Stadi II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21039
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7154
_reflns_number_gt                6355
_reflns_threshold_expression     I>2σ(I)

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

_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)+(0.0715P)²] 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         7154
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C -0.0159(4) 0.1894(3) 0.3912(3) 0.0226(9) Uani 1 1 d . . .
C2 C 0.0087(5) 0.2985(4) 0.4446(3) 0.0249(10) Uani 1 1 d . . .
H2 H 0.0851 0.3418 0.4510 0.030 Uiso 1 1 calc R . .
C3 C -0.0770(5) 0.3434(4) 0.4878(3) 0.0294(11) Uani 1 1 d . . .
H3 H -0.0596 0.4174 0.5232 0.035 Uiso 1 1 calc R . .
C4 C -0.1890(5) 0.2802(4) 0.4793(4) 0.0336(12) Uani 1 1 d . . .
H4 H -0.2475 0.3111 0.5094 0.040 Uiso 1 1 calc R . .
C5 C -0.2149(5) 0.1734(4) 0.4275(4) 0.0337(11) Uani 1 1 d . . .
H5 H -0.2909 0.1304 0.4225 0.040 Uiso 1 1 calc R . .
C6 C -0.1299(5) 0.1283(4) 0.3825(3) 0.0266(10) Uani 1 1 d . . .
H6 H -0.1495 0.0551 0.3453 0.032 Uiso 1 1 calc R . .
C7 C 0.0705(4) -0.0052(3) 0.3029(3) 0.0221(9) Uani 1 1 d . . .
C8 C 0.0344(5) -0.0577(4) 0.3644(3) 0.0272(10) Uani 1 1 d . . .
H8 H 0.0129 -0.0173 0.4181 0.033 Uiso 1 1 calc R . .
C9 C 0.0296(5) -0.1693(4) 0.3479(4) 0.0342(12) Uani 1 1 d . . .
H9 H 0.0043 -0.2046 0.3903 0.041 Uiso 1 1 calc R . .
C10 C 0.0611(6) -0.2283(4) 0.2708(5) 0.0431(14) Uani 1 1 d . . .
H10 H 0.0571 -0.3044 0.2597 0.052 Uiso 1 1 calc R . .
C11 C 0.0986(6) -0.1770(4) 0.2092(4) 0.0416(14) Uani 1 1 d . . .
H11 H 0.1214 -0.2179 0.1563 0.050 Uiso 1 1 calc R . .
C12 C 0.1029(5) -0.0658(4) 0.2242(4) 0.0300(11) Uani 1 1 d . . .
H12 H 0.1278 -0.0309 0.1814 0.036 Uiso 1 1 calc R . .
C13 C -0.0301(5) 0.1799(4) 0.1610(3) 0.0249(10) Uani 1 1 d . . .
C14 C 0.0106(5) 0.1858(5) 0.0722(4) 0.0365(12) Uani 1 1 d . . .
H14A H 0.0533 0.1247 0.0535 0.055 Uiso 1 1 calc R . .
H14B H 0.0668 0.2539 0.0855 0.055 Uiso 1 1 calc R . .
H14C H -0.0623 0.1824 0.0209 0.055 Uiso 1 1 calc R . .
C15 C -0.0958(5) 0.2760(4) 0.1915(4) 0.0339(11) Uani 1 1 d . . .
H15A H -0.1210 0.2722 0.2485 0.051 Uiso 1 1 calc R . .
H15B H -0.1691 0.2733 0.1407 0.051 Uiso 1 1 calc R . .
H15C H -0.0392 0.3440 0.2047 0.051 Uiso 1 1 calc R . .
C16 C -0.1209(5) 0.0739(4) 0.1366(4) 0.0326(11) Uani 1 1 d . . .
H16A H -0.1483 0.0682 0.1923 0.049 Uiso 1 1 calc R . .
H16B H -0.0796 0.0123 0.1163 0.049 Uiso 1 1 calc R . .
H16C H -0.1927 0.0735 0.0854 0.049 Uiso 1 1 calc R . .
C17 C 0.3186(5) 0.1818(4) 0.4739(3) 0.0289(11) Uani 1 1 d . . .
C18 C 0.2563(7) 0.2091(6) 0.5538(4) 0.0541(18) Uani 1 1 d . . .
H18A H 0.2363 0.2825 0.5615 0.081 Uiso 1 1 calc R . .
H18B H 0.3124 0.2051 0.6125 0.081 Uiso 1 1 calc R . .
H18C H 0.1800 0.1572 0.5389 0.081 Uiso 1 1 calc R . .
C19 C 0.3503(5) 0.0669(4) 0.4655(4) 0.0385(13) Uani 1 1 d . . .
H19A H 0.3894 0.0467 0.4137 0.058 Uiso 1 1 calc R . .
H19B H 0.2743 0.0155 0.4528 0.058 Uiso 1 1 calc R . .
H19C H 0.4074 0.0655 0.5247 0.058 Uiso 1 1 calc R . .
C20 C 0.4388(6) 0.2615(5) 0.4979(4) 0.0452(15) Uani 1 1 d . . .
H20A H 0.4198 0.3350 0.5032 0.068 Uiso 1 1 calc R . .
H20B H 0.4810 0.2418 0.4479 0.068 Uiso 1 1 calc R . .
H20C H 0.4926 0.2589 0.5580 0.068 Uiso 1 1 calc R . .
C21 C 0.5708(5) 0.4075(4) 0.1972(3) 0.0273(10) Uani 1 1 d . . .
C22 C 0.6342(5) 0.4155(4) 0.2901(4) 0.0305(11) Uani 1 1 d . . .
H22 H 0.5995 0.3733 0.3241 0.037 Uiso 1 1 calc R . .
C23 C 0.7470(6) 0.4837(4) 0.3341(4) 0.0386(13) Uani 1 1 d . . .
H23 H 0.7877 0.4888 0.3977 0.046 Uiso 1 1 calc R . .
C24 C 0.7996(6) 0.5438(4) 0.2848(4) 0.0397(13) Uani 1 1 d . . .
H24 H 0.8778 0.5888 0.3138 0.048 Uiso 1 1 calc R . .
C25 C 0.7379(6) 0.5384(4) 0.1923(4) 0.0410(14) Uani 1 1 d . . .
H25 H 0.7733 0.5808 0.1588 0.049 Uiso 1 1 calc R . .
C26 C 0.6242(6) 0.4708(4) 0.1488(4) 0.0358(12) Uani 1 1 d . . .
H26 H 0.5826 0.4676 0.0858 0.043 Uiso 1 1 calc R . .
C27 C 0.3978(5) 0.2727(3) 0.0218(3) 0.0266(10) Uani 1 1 d . . .
C28 C 0.4956(5) 0.2593(4) -0.0192(4) 0.0316(11) Uani 1 1 d . . .
H28 H 0.5782 0.2814 0.0193 0.038 Uiso 1 1 calc R . .
C29 C 0.4743(6) 0.2139(4) -0.1157(4) 0.0381(13) Uani 1 1 d . . .
H29 H 0.5420 0.2063 -0.1431 0.046 Uiso 1 1 calc R . .
C30 C 0.3537(6) 0.1798(4) -0.1719(4) 0.0396(14) Uani 1 1 d . . .
H30 H 0.3389 0.1484 -0.2379 0.047 Uiso 1 1 calc R . .
C31 C 0.2556(6) 0.1913(4) -0.1325(4) 0.0372(13) Uani 1 1 d . . .
H31 H 0.1732 0.1671 -0.1710 0.045 Uiso 1 1 calc R . .
C32 C 0.2770(5) 0.2384(4) -0.0363(4) 0.0294(11) Uani 1 1 d . . .
H32 H 0.2089 0.2474 -0.0096 0.035 Uiso 1 1 calc R . .
C33 C 0.4488(4) 0.1229(3) 0.1764(3) 0.0225(9) Uani 1 1 d . . .
C34 C 0.3627(5) 0.0453(4) 0.0851(4) 0.0320(11) Uani 1 1 d . . .
H34A H 0.2774 0.0381 0.0907 0.048 Uiso 1 1 calc R . .
H34B H 0.3890 -0.0258 0.0748 0.048 Uiso 1 1 calc R . .
H34C H 0.3668 0.0744 0.0316 0.048 Uiso 1 1 calc R . .
C35 C 0.4443(5) 0.0727(4) 0.2576(4) 0.0290(10) Uani 1 1 d . . .
H35A H 0.3601 0.0663 0.2655 0.043 Uiso 1 1 calc R . .
H35B H 0.5018 0.1189 0.3161 0.043 Uiso 1 1 calc R . .
H35C H 0.4682 0.0006 0.2434 0.043 Uiso 1 1 calc R . .
C36 C 0.5824(5) 0.1345(4) 0.1691(4) 0.0347(12) Uani 1 1 d . . .
H36A H 0.5884 0.1669 0.1177 0.052 Uiso 1 1 calc R . .
H36B H 0.6077 0.0630 0.1562 0.052 Uiso 1 1 calc R . .
H36C H 0.6369 0.1812 0.2287 0.052 Uiso 1 1 calc R . .
C37 C 0.2868(6) 0.4972(4) 0.1628(4) 0.0364(13) Uani 1 1 d . . .
C38 C 0.3760(7) 0.5897(4) 0.2404(4) 0.0480(16) Uani 1 1 d . . .
H38A H 0.4613 0.5836 0.2377 0.072 Uiso 1 1 calc R . .
H38B H 0.3667 0.5853 0.3022 0.072 Uiso 1 1 calc R . .
H38C H 0.3569 0.6593 0.2307 0.072 Uiso 1 1 calc R . .
C39 C 0.2958(7) 0.5082(4) 0.0662(4) 0.0482(16) Uani 1 1 d . . .
H39A H 0.3797 0.5016 0.0601 0.072 Uiso 1 1 calc R . .
H39B H 0.2771 0.5791 0.0600 0.072 Uiso 1 1 calc R . .
H39C H 0.2362 0.4510 0.0165 0.072 Uiso 1 1 calc R . .
C40 C 0.1539(7) 0.5057(4) 0.1686(5) 0.0481(16) Uani 1 1 d . . .
H40A H 0.1464 0.5015 0.2309 0.072 Uiso 1 1 calc R . .
H40B H 0.0967 0.4461 0.1197 0.072 Uiso 1 1 calc R . .
H40C H 0.1336 0.5750 0.1589 0.072 Uiso 1 1 calc R . .
Cl Cl 0.27573(17) 0.46770(9) 0.40745(10) 0.0444(4) Uani 1 1 d . . .
Lu Lu 0.269607(18) 0.295037(13) 0.282870(12) 0.01980(8) Uani 1 1 d . . .
N1 N 0.0857(4) 0.1856(3) 0.2348(3) 0.0198(8) Uani 1 1 d . . .
N2 N 0.2402(4) 0.1929(3) 0.3839(3) 0.0213(8) Uani 1 1 d . . .
N3 N 0.4035(4) 0.2283(3) 0.2006(3) 0.0212(8) Uani 1 1 d . . .
N4 N 0.3092(4) 0.3888(3) 0.1764(3) 0.0260(9) Uani 1 1 d . . .
P1 P 0.09825(11) 0.14232(8) 0.32851(8) 0.0185(2) Uani 1 1 d . . .
P2 P 0.41763(12) 0.32422(8) 0.14953(8) 0.0222(2) Uani 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
C1 C6 1.399(7) . ?
C1 C2 1.406(6) . ?
C1 P1 1.833(5) . ?
C2 C3 1.382(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(7) . ?
C7 C12 1.403(7) . ?
C7 P1 1.828(4) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.490(6) . ?
C13 C14 1.533(7) . ?
C13 C16 1.535(7) . ?
C13 C15 1.535(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.490(6) . ?
C17 C18 1.521(8) . ?
C17 C20 1.529(8) . ?
C17 C19 1.541(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.397(7) . ?
C21 C26 1.402(7) . ?
C21 P2 1.826(5) . ?
C22 C23 1.391(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.388(8) . ?
C27 C32 1.399(7) . ?
C27 P2 1.839(5) . ?
C28 C29 1.390(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N3 1.490(5) . ?
C33 C36 1.529(7) . ?
C33 C35 1.532(7) . ?
C33 C34 1.540(6) . ?
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 N4 1.497(6) . ?
C37 C39 1.530(8) . ?
C37 C40 1.531(9) . ?
C37 C38 1.533(8) . ?
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 . ?
Cl Lu 2.5289(15) . ?
Lu N1 2.245(4) . ?
Lu N3 2.274(4) . ?
Lu N2 2.305(4) . ?
Lu N4 2.333(4) . ?
Lu P1 2.9353(14) . ?
Lu P2 2.9665(15) . ?
N1 P1 1.629(4) . ?
N2 P1 1.610(4) . ?
N3 P2 1.624(4) . ?
N4 P2 1.617(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.0(4) . . ?
C6 C1 P1 124.8(3) . . ?
C2 C1 P1 116.8(4) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 119.1(4) . . ?
C8 C7 P1 122.4(3) . . ?
C12 C7 P1 117.9(4) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
N1 C13 C14 105.8(4) . . ?
N1 C13 C16 113.5(4) . . ?
C14 C13 C16 107.9(4) . . ?
N1 C13 C15 110.5(4) . . ?
C14 C13 C15 109.8(4) . . ?
C16 C13 C15 109.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 111.8(4) . . ?
N2 C17 C20 106.5(4) . . ?
C18 C17 C20 109.5(5) . . ?
N2 C17 C19 112.7(4) . . ?
C18 C17 C19 107.7(5) . . ?
C20 C17 C19 108.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.9(5) . . ?
C22 C21 P2 118.0(4) . . ?
C26 C21 P2 123.8(4) . . ?
C23 C22 C21 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 118.4(5) . . ?
C28 C27 P2 123.7(4) . . ?
C32 C27 P2 117.7(4) . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.7(5) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N3 C33 C36 113.6(4) . . ?
N3 C33 C35 106.0(4) . . ?
C36 C33 C35 107.5(4) . . ?
N3 C33 C34 111.2(4) . . ?
C36 C33 C34 110.2(4) . . ?
C35 C33 C34 108.0(4) . . ?
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 . . ?
N4 C37 C39 112.8(4) . . ?
N4 C37 C40 105.9(4) . . ?
C39 C37 C40 107.8(5) . . ?
N4 C37 C38 111.6(5) . . ?
C39 C37 C38 109.4(5) . . ?
C40 C37 C38 109.2(5) . . ?
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 . . ?
N1 Lu N3 111.69(13) . . ?
N1 Lu N2 66.19(13) . . ?
N3 Lu N2 110.25(13) . . ?
N1 Lu N4 114.69(14) . . ?
N3 Lu N4 65.26(13) . . ?
N2 Lu N4 175.49(12) . . ?
N1 Lu Cl 113.28(10) . . ?
N3 Lu Cl 134.89(10) . . ?
N2 Lu Cl 90.92(10) . . ?
N4 Lu Cl 92.66(10) . . ?
N1 Lu P1 33.40(9) . . ?
N3 Lu P1 118.59(9) . . ?
N2 Lu P1 33.08(10) . . ?
N4 Lu P1 148.08(11) . . ?
Cl Lu P1 101.06(5) . . ?
N1 Lu P2 121.88(10) . . ?
N3 Lu P2 32.85(9) . . ?
N2 Lu P2 142.72(10) . . ?
N4 Lu P2 32.84(10) . . ?
Cl Lu P2 113.55(5) . . ?
P1 Lu P2 145.28(4) . . ?
C13 N1 P1 127.0(3) . . ?
C13 N1 Lu 132.7(3) . . ?
P1 N1 Lu 97.25(18) . . ?
C17 N2 P1 130.7(3) . . ?
C17 N2 Lu 133.6(3) . . ?
P1 N2 Lu 95.49(17) . . ?
C33 N3 P2 125.3(3) . . ?
C33 N3 Lu 135.7(3) . . ?
P2 N3 Lu 97.72(17) . . ?
C37 N4 P2 126.7(4) . . ?
C37 N4 Lu 133.7(3) . . ?
P2 N4 Lu 95.67(17) . . ?
N2 P1 N1 100.2(2) . . ?
N2 P1 C7 111.9(2) . . ?
N1 P1 C7 113.7(2) . . ?
N2 P1 C1 115.0(2) . . ?
N1 P1 C1 110.8(2) . . ?
C7 P1 C1 105.5(2) . . ?
N2 P1 Lu 51.42(14) . . ?
N1 P1 Lu 49.35(14) . . ?
C7 P1 Lu 133.27(16) . . ?
C1 P1 Lu 121.21(14) . . ?
N4 P2 N3 100.1(2) . . ?
N4 P2 C21 112.7(2) . . ?
N3 P2 C21 111.5(2) . . ?
N4 P2 C27 113.7(2) . . ?
N3 P2 C27 112.9(2) . . ?
C21 P2 C27 106.1(2) . . ?
N4 P2 Lu 51.48(14) . . ?
N3 P2 Lu 49.43(14) . . ?
C21 P2 Lu 118.31(17) . . ?
C27 P2 Lu 135.55(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.6(6) . . . . ?
P1 C1 C2 C3 174.6(3) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C1 1.9(7) . . . . ?
C2 C1 C6 C5 -1.8(7) . . . . ?
P1 C1 C6 C5 -175.2(4) . . . . ?
C12 C7 C8 C9 -0.5(7) . . . . ?
P1 C7 C8 C9 -171.8(4) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
C10 C11 C12 C7 0.7(9) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
P1 C7 C12 C11 171.6(4) . . . . ?
C26 C21 C22 C23 -0.1(8) . . . . ?
P2 C21 C22 C23 -175.0(4) . . . . ?
C21 C22 C23 C24 -1.2(8) . . . . ?
C22 C23 C24 C25 1.9(9) . . . . ?
C23 C24 C25 C26 -1.2(9) . . . . ?
C24 C25 C26 C21 -0.1(9) . . . . ?
C22 C21 C26 C25 0.8(8) . . . . ?
P2 C21 C26 C25 175.4(5) . . . . ?
C32 C27 C28 C29 0.7(7) . . . . ?
P2 C27 C28 C29 176.1(4) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C29 C30 C31 C32 0.8(7) . . . . ?
C30 C31 C32 C27 -1.2(7) . . . . ?
C28 C27 C32 C31 0.5(7) . . . . ?
P2 C27 C32 C31 -175.3(4) . . . . ?
C14 C13 N1 P1 -157.0(3) . . . . ?
C16 C13 N1 P1 -38.9(5) . . . . ?
C15 C13 N1 P1 84.1(5) . . . . ?
C14 C13 N1 Lu 47.3(5) . . . . ?
C16 C13 N1 Lu 165.4(3) . . . . ?
C15 C13 N1 Lu -71.5(5) . . . . ?
N3 Lu N1 C13 -89.9(4) . . . . ?
N2 Lu N1 C13 166.7(4) . . . . ?
N4 Lu N1 C13 -18.2(4) . . . . ?
Cl Lu N1 C13 86.5(4) . . . . ?
P1 Lu N1 C13 160.6(5) . . . . ?
P2 Lu N1 C13 -54.8(4) . . . . ?
N3 Lu N1 P1 109.41(17) . . . . ?
N2 Lu N1 P1 6.02(14) . . . . ?
N4 Lu N1 P1 -178.82(14) . . . . ?
Cl Lu N1 P1 -74.15(16) . . . . ?
P2 Lu N1 P1 144.60(11) . . . . ?
C18 C17 N2 P1 -52.4(6) . . . . ?
C20 C17 N2 P1 -171.9(4) . . . . ?
C19 C17 N2 P1 69.1(6) . . . . ?
C18 C17 N2 Lu 121.8(5) . . . . ?
C20 C17 N2 Lu 2.3(6) . . . . ?
C19 C17 N2 Lu -116.7(4) . . . . ?
N1 Lu N2 C17 178.4(4) . . . . ?
N3 Lu N2 C17 72.8(4) . . . . ?
Cl Lu N2 C17 -66.5(4) . . . . ?
P1 Lu N2 C17 -175.6(5) . . . . ?
P2 Lu N2 C17 66.4(4) . . . . ?
N1 Lu N2 P1 -6.07(14) . . . . ?
N3 Lu N2 P1 -111.61(17) . . . . ?
Cl Lu N2 P1 109.07(15) . . . . ?
P2 Lu N2 P1 -118.00(15) . . . . ?
C36 C33 N3 P2 48.3(5) . . . . ?
C35 C33 N3 P2 166.1(3) . . . . ?
C34 C33 N3 P2 -76.7(5) . . . . ?
C36 C33 N3 Lu -147.6(4) . . . . ?
C35 C33 N3 Lu -29.8(5) . . . . ?
C34 C33 N3 Lu 87.4(5) . . . . ?
N1 Lu N3 C33 -51.4(4) . . . . ?
N2 Lu N3 C33 20.2(4) . . . . ?
N4 Lu N3 C33 -159.5(4) . . . . ?
Cl Lu N3 C33 133.3(3) . . . . ?
P1 Lu N3 C33 -15.1(4) . . . . ?
P2 Lu N3 C33 -166.9(5) . . . . ?
N1 Lu N3 P2 115.58(17) . . . . ?
N2 Lu N3 P2 -172.86(15) . . . . ?
N4 Lu N3 P2 7.42(16) . . . . ?
Cl Lu N3 P2 -59.8(2) . . . . ?
P1 Lu N3 P2 151.83(11) . . . . ?
C39 C37 N4 P2 44.6(7) . . . . ?
C40 C37 N4 P2 162.3(4) . . . . ?
C38 C37 N4 P2 -79.0(6) . . . . ?
C39 C37 N4 Lu -163.5(4) . . . . ?
C40 C37 N4 Lu -45.9(6) . . . . ?
C38 C37 N4 Lu 72.9(7) . . . . ?
N1 Lu N4 C37 91.3(5) . . . . ?
N3 Lu N4 C37 -165.1(5) . . . . ?
Cl Lu N4 C37 -25.9(5) . . . . ?
P1 Lu N4 C37 90.0(5) . . . . ?
P2 Lu N4 C37 -157.7(6) . . . . ?
N1 Lu N4 P2 -111.08(19) . . . . ?
N3 Lu N4 P2 -7.43(16) . . . . ?
Cl Lu N4 P2 131.74(16) . . . . ?
P1 Lu N4 P2 -112.3(2) . . . . ?
C17 N2 P1 N1 -176.4(4) . . . . ?
Lu N2 P1 N1 7.79(18) . . . . ?
C17 N2 P1 C7 -55.6(4) . . . . ?
Lu N2 P1 C7 128.63(19) . . . . ?
C17 N2 P1 C1 64.7(4) . . . . ?
Lu N2 P1 C1 -111.04(18) . . . . ?
C17 N2 P1 Lu 175.8(5) . . . . ?
C13 N1 P1 N2 -170.3(3) . . . . ?
Lu N1 P1 N2 -8.03(19) . . . . ?
C13 N1 P1 C7 70.2(4) . . . . ?
Lu N1 P1 C7 -127.57(19) . . . . ?
C13 N1 P1 C1 -48.4(4) . . . . ?
Lu N1 P1 C1 113.9(2) . . . . ?
C13 N1 P1 Lu -162.2(4) . . . . ?
C8 C7 P1 N2 90.2(4) . . . . ?
C12 C7 P1 N2 -81.1(4) . . . . ?
C8 C7 P1 N1 -157.1(4) . . . . ?
C12 C7 P1 N1 31.5(5) . . . . ?
C8 C7 P1 C1 -35.5(4) . . . . ?
C12 C7 P1 C1 153.1(4) . . . . ?
C8 C7 P1 Lu 147.2(3) . . . . ?
C12 C7 P1 Lu -24.1(5) . . . . ?
C6 C1 P1 N2 -149.7(4) . . . . ?
C2 C1 P1 N2 36.8(4) . . . . ?
C6 C1 P1 N1 97.5(4) . . . . ?
C2 C1 P1 N1 -76.0(4) . . . . ?
C6 C1 P1 C7 -25.9(4) . . . . ?
C2 C1 P1 C7 160.6(3) . . . . ?
C6 C1 P1 Lu 151.7(3) . . . . ?
C2 C1 P1 Lu -21.7(4) . . . . ?
N1 Lu P1 N2 169.9(2) . . . . ?
N3 Lu P1 N2 83.4(2) . . . . ?
N4 Lu P1 N2 171.9(2) . . . . ?
Cl Lu P1 N2 -74.34(17) . . . . ?
P2 Lu P1 N2 110.14(18) . . . . ?
N3 Lu P1 N1 -86.5(2) . . . . ?
N2 Lu P1 N1 -169.9(2) . . . . ?
N4 Lu P1 N1 2.0(2) . . . . ?
Cl Lu P1 N1 115.79(17) . . . . ?
P2 Lu P1 N1 -59.73(18) . . . . ?
N1 Lu P1 C7 85.4(3) . . . . ?
N3 Lu P1 C7 -1.1(2) . . . . ?
N2 Lu P1 C7 -84.5(3) . . . . ?
N4 Lu P1 C7 87.4(3) . . . . ?
Cl Lu P1 C7 -158.8(2) . . . . ?
P2 Lu P1 C7 25.6(2) . . . . ?
N1 Lu P1 C1 -91.5(2) . . . . ?
N3 Lu P1 C1 -178.0(2) . . . . ?
N2 Lu P1 C1 98.6(2) . . . . ?
N4 Lu P1 C1 -89.5(2) . . . . ?
Cl Lu P1 C1 24.27(18) . . . . ?
P2 Lu P1 C1 -151.26(17) . . . . ?
C37 N4 P2 N3 169.6(4) . . . . ?
Lu N4 P2 N3 9.6(2) . . . . ?
C37 N4 P2 C21 51.0(5) . . . . ?
Lu N4 P2 C21 -108.9(2) . . . . ?
C37 N4 P2 C27 -69.7(5) . . . . ?
Lu N4 P2 C27 130.29(19) . . . . ?
C37 N4 P2 Lu 160.0(5) . . . . ?
C33 N3 P2 N4 158.9(4) . . . . ?
Lu N3 P2 N4 -9.9(2) . . . . ?
C33 N3 P2 C21 -81.7(4) . . . . ?
Lu N3 P2 C21 109.5(2) . . . . ?
C33 N3 P2 C27 37.7(4) . . . . ?
Lu N3 P2 C27 -131.2(2) . . . . ?
C33 N3 P2 Lu 168.8(4) . . . . ?
C22 C21 P2 N4 84.2(4) . . . . ?
C26 C21 P2 N4 -90.4(5) . . . . ?
C22 C21 P2 N3 -27.4(5) . . . . ?
C26 C21 P2 N3 158.0(4) . . . . ?
C22 C21 P2 C27 -150.7(4) . . . . ?
C26 C21 P2 C27 34.7(5) . . . . ?
C22 C21 P2 Lu 27.0(4) . . . . ?
C26 C21 P2 Lu -147.6(4) . . . . ?
C28 C27 P2 N4 150.3(4) . . . . ?
C32 C27 P2 N4 -34.2(4) . . . . ?
C28 C27 P2 N3 -96.5(4) . . . . ?
C32 C27 P2 N3 79.0(4) . . . . ?
C28 C27 P2 C21 25.9(4) . . . . ?
C32 C27 P2 C21 -158.6(3) . . . . ?
C28 C27 P2 Lu -151.2(3) . . . . ?
C32 C27 P2 Lu 24.3(4) . . . . ?
N1 Lu P2 N4 86.8(2) . . . . ?
N3 Lu P2 N4 167.5(3) . . . . ?
N2 Lu P2 N4 178.6(2) . . . . ?
Cl Lu P2 N4 -54.4(2) . . . . ?
P1 Lu P2 N4 120.81(19) . . . . ?
N1 Lu P2 N3 -80.7(2) . . . . ?
N2 Lu P2 N3 11.1(2) . . . . ?
N4 Lu P2 N3 -167.5(3) . . . . ?
Cl Lu P2 N3 138.09(18) . . . . ?
P1 Lu P2 N3 -46.70(19) . . . . ?
N1 Lu P2 C21 -175.73(19) . . . . ?
N3 Lu P2 C21 -95.0(3) . . . . ?
N2 Lu P2 C21 -83.9(2) . . . . ?
N4 Lu P2 C21 97.5(3) . . . . ?
Cl Lu P2 C21 43.10(18) . . . . ?
P1 Lu P2 C21 -141.68(17) . . . . ?
N1 Lu P2 C27 1.1(2) . . . . ?
N3 Lu P2 C27 81.9(3) . . . . ?
N2 Lu P2 C27 93.0(3) . . . . ?
N4 Lu P2 C27 -85.6(3) . . . . ?
Cl Lu P2 C27 -140.0(2) . . . . ?
P1 Lu P2 C27 35.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         3.273
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.173
####################################################################### 
# 
# 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_ks434t
_database_code_depnum_ccdc_archive 'CCDC 901056'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 bis(tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)yttrium chloride
;
_chemical_name_common            bis-(NPNtBu)yttrium-chloride
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H56 Cl N4 P2 Y'
_chemical_formula_weight         779.19

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.291(2)
_cell_length_b                   12.957(3)
_cell_length_c                   15.213(3)
_cell_angle_alpha                104.56(3)
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                95.79(3)
_cell_volume                     2063.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'STOE IPDS I'
_diffrn_measurement_method       'laser scanned imaging plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         50-200
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  360
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16180
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.19
_reflns_number_total             7588
_reflns_number_gt                4951
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       STOE-EXPOSE
_computing_cell_refinement       STOE-CELL
_computing_data_reduction        STOE-INTEGRATE
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  ?

_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)+(0.0247P)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         7588
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.852
_refine_ls_shift/su_max          0.001
_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
Y Y 0.27301(3) 0.29615(2) 0.28514(2) 0.02350(8) Uani 1 1 d . . .
Cl Cl 0.27521(9) 0.47203(6) 0.41098(6) 0.0515(3) Uani 1 1 d . . .
P1 P 0.09799(7) 0.14010(6) 0.32894(5) 0.02218(17) Uani 1 1 d . . .
P2 P 0.42181(7) 0.32495(6) 0.14982(5) 0.02504(18) Uani 1 1 d . . .
C1 C 0.0710(2) -0.0063(2) 0.30272(19) 0.0244(7) Uani 1 1 d . . .
C2 C 0.1026(3) -0.0677(2) 0.2244(2) 0.0321(7) Uani 1 1 d . . .
H2 H 0.1275 -0.0333 0.1819 0.038 Uiso 1 1 calc R . .
C3 C 0.0977(3) -0.1783(3) 0.2083(2) 0.0445(9) Uani 1 1 d . . .
H3 H 0.1196 -0.2191 0.1551 0.053 Uiso 1 1 calc R . .
C4 C 0.0608(3) -0.2298(3) 0.2697(2) 0.0464(9) Uani 1 1 d . . .
H4 H 0.0575 -0.3056 0.2586 0.056 Uiso 1 1 calc R . .
C5 C 0.0294(3) -0.1706(3) 0.3459(2) 0.0367(8) Uani 1 1 d . . .
H5 H 0.0031 -0.2058 0.3874 0.044 Uiso 1 1 calc R . .
C6 C 0.0352(3) -0.0600(2) 0.3634(2) 0.0309(7) Uani 1 1 d . . .
H6 H 0.0145 -0.0201 0.4175 0.037 Uiso 1 1 calc R . .
C7 C -0.0153(3) 0.1869(2) 0.39111(19) 0.0241(7) Uani 1 1 d . . .
C8 C -0.1293(3) 0.1250(3) 0.3819(2) 0.0287(7) Uani 1 1 d . . .
H8 H -0.1485 0.0513 0.3452 0.034 Uiso 1 1 calc R . .
C9 C -0.2135(3) 0.1698(3) 0.4254(2) 0.0338(8) Uani 1 1 d . . .
H9 H -0.2896 0.1264 0.4194 0.041 Uiso 1 1 calc R . .
C10 C -0.1886(3) 0.2774(3) 0.4779(2) 0.0353(8) Uani 1 1 d . . .
H10 H -0.2473 0.3080 0.5075 0.042 Uiso 1 1 calc R . .
C11 C -0.0770(3) 0.3401(3) 0.4867(2) 0.0321(7) Uani 1 1 d . . .
H11 H -0.0592 0.4142 0.5223 0.039 Uiso 1 1 calc R . .
C12 C 0.0081(3) 0.2953(2) 0.4440(2) 0.0287(7) Uani 1 1 d . . .
H12 H 0.0843 0.3390 0.4507 0.034 Uiso 1 1 calc R . .
C13 C 0.3176(3) 0.1799(3) 0.47468(19) 0.0295(7) Uani 1 1 d . . .
C14 C 0.4363(3) 0.2622(3) 0.4999(2) 0.0489(10) Uani 1 1 d . . .
H14A H 0.4157 0.3350 0.5065 0.073 Uiso 1 1 calc R . .
H14B H 0.4783 0.2445 0.4499 0.073 Uiso 1 1 calc R . .
H14C H 0.4910 0.2599 0.5596 0.073 Uiso 1 1 calc R . .
C15 C 0.3497(3) 0.0668(3) 0.4648(2) 0.0408(8) Uani 1 1 d . . .
H15A H 0.2737 0.0141 0.4485 0.061 Uiso 1 1 calc R . .
H15B H 0.4041 0.0646 0.5247 0.061 Uiso 1 1 calc R . .
H15C H 0.3920 0.0489 0.4150 0.061 Uiso 1 1 calc R . .
C16 C 0.2554(3) 0.2076(4) 0.5554(2) 0.0575(11) Uani 1 1 d . . .
H16A H 0.2338 0.2801 0.5624 0.086 Uiso 1 1 calc R . .
H16B H 0.3126 0.2059 0.6143 0.086 Uiso 1 1 calc R . .
H16C H 0.1803 0.1545 0.5410 0.086 Uiso 1 1 calc R . .
C17 C -0.0286(3) 0.1778(2) 0.16160(19) 0.0279(7) Uani 1 1 d . . .
C18 C -0.1197(3) 0.0730(3) 0.1361(2) 0.0351(8) Uani 1 1 d . . .
H18A H -0.0788 0.0112 0.1167 0.053 Uiso 1 1 calc R . .
H18B H -0.1905 0.0721 0.0842 0.053 Uiso 1 1 calc R . .
H18C H -0.1485 0.0681 0.1912 0.053 Uiso 1 1 calc R . .
C19 C -0.0917(3) 0.2747(3) 0.1921(2) 0.0387(8) Uani 1 1 d . . .
H19A H -0.0326 0.3419 0.2085 0.058 Uiso 1 1 calc R . .
H19B H -0.1206 0.2700 0.2471 0.058 Uiso 1 1 calc R . .
H19C H -0.1623 0.2743 0.1401 0.058 Uiso 1 1 calc R . .
C20 C 0.0133(3) 0.1834(3) 0.0738(2) 0.0392(8) Uani 1 1 d . . .
H20A H 0.0723 0.2503 0.0886 0.059 Uiso 1 1 calc R . .
H20B H -0.0586 0.1824 0.0227 0.059 Uiso 1 1 calc R . .
H20C H 0.0531 0.1210 0.0539 0.059 Uiso 1 1 calc R . .
C21 C 0.4014(3) 0.2733(2) 0.0229(2) 0.0279(7) Uani 1 1 d . . .
C22 C 0.2805(3) 0.2399(2) -0.0350(2) 0.0310(7) Uani 1 1 d . . .
H22 H 0.2133 0.2494 -0.0078 0.037 Uiso 1 1 calc R . .
C23 C 0.2565(3) 0.1931(3) -0.1314(2) 0.0385(8) Uani 1 1 d . . .
H23 H 0.1738 0.1701 -0.1698 0.046 Uiso 1 1 calc R . .
C24 C 0.3544(3) 0.1802(3) -0.1711(2) 0.0437(9) Uani 1 1 d . . .
H24 H 0.3387 0.1485 -0.2371 0.052 Uiso 1 1 calc R . .
C25 C 0.4742(3) 0.2131(3) -0.1156(2) 0.0404(8) Uani 1 1 d . . .
H25 H 0.5410 0.2045 -0.1433 0.048 Uiso 1 1 calc R . .
C26 C 0.4975(3) 0.2587(2) -0.0193(2) 0.0328(8) Uani 1 1 d . . .
H26 H 0.5806 0.2805 0.0186 0.039 Uiso 1 1 calc R . .
C27 C 0.5753(3) 0.4071(2) 0.19712(19) 0.0280(7) Uani 1 1 d . . .
C28 C 0.6289(3) 0.4701(3) 0.1494(2) 0.0375(8) Uani 1 1 d . . .
H28 H 0.5870 0.4670 0.0867 0.045 Uiso 1 1 calc R . .
C29 C 0.7427(3) 0.5371(3) 0.1930(2) 0.0424(9) Uani 1 1 d . . .
H29 H 0.7787 0.5784 0.1596 0.051 Uiso 1 1 calc R . .
C30 C 0.8033(3) 0.5437(3) 0.2842(2) 0.0408(9) Uani 1 1 d . . .
H30 H 0.8811 0.5895 0.3137 0.049 Uiso 1 1 calc R . .
C31 C 0.7511(3) 0.4838(3) 0.3332(2) 0.0400(9) Uani 1 1 d . . .
H31 H 0.7924 0.4893 0.3967 0.048 Uiso 1 1 calc R . .
C32 C 0.6389(3) 0.4161(2) 0.2896(2) 0.0330(8) Uani 1 1 d . . .
H32 H 0.6042 0.3745 0.3236 0.040 Uiso 1 1 calc R . .
C33 C 0.2931(3) 0.4980(2) 0.1645(2) 0.0367(8) Uani 1 1 d . . .
C34 C 0.3821(4) 0.5911(3) 0.2434(2) 0.0507(10) Uani 1 1 d . . .
H34A H 0.4674 0.5861 0.2410 0.076 Uiso 1 1 calc R . .
H34B H 0.3731 0.5861 0.3047 0.076 Uiso 1 1 calc R . .
H34C H 0.3626 0.6605 0.2347 0.076 Uiso 1 1 calc R . .
C35 C 0.1604(3) 0.5054(3) 0.1687(3) 0.0523(10) Uani 1 1 d . . .
H35A H 0.1037 0.4460 0.1185 0.078 Uiso 1 1 calc R . .
H35B H 0.1405 0.5747 0.1601 0.078 Uiso 1 1 calc R . .
H35C H 0.1518 0.5002 0.2301 0.078 Uiso 1 1 calc R . .
C36 C 0.3028(4) 0.5092(3) 0.0682(2) 0.0510(10) Uani 1 1 d . . .
H36A H 0.3872 0.5046 0.0634 0.077 Uiso 1 1 calc R . .
H36B H 0.2825 0.5792 0.0619 0.077 Uiso 1 1 calc R . .
H36C H 0.2448 0.4508 0.0179 0.077 Uiso 1 1 calc R . .
C37 C 0.4515(3) 0.1237(2) 0.1765(2) 0.0266(7) Uani 1 1 d . . .
C38 C 0.3646(3) 0.0464(2) 0.0851(2) 0.0372(8) Uani 1 1 d . . .
H38A H 0.3671 0.0762 0.0323 0.056 Uiso 1 1 calc R . .
H38B H 0.2801 0.0380 0.0914 0.056 Uiso 1 1 calc R . .
H38C H 0.3914 -0.0243 0.0733 0.056 Uiso 1 1 calc R . .
C39 C 0.5846(3) 0.1344(3) 0.1683(2) 0.0380(8) Uani 1 1 d . . .
H39A H 0.5900 0.1660 0.1170 0.057 Uiso 1 1 calc R . .
H39B H 0.6088 0.0627 0.1551 0.057 Uiso 1 1 calc R . .
H39C H 0.6402 0.1813 0.2278 0.057 Uiso 1 1 calc R . .
C40 C 0.4461(3) 0.0743(2) 0.2566(2) 0.0324(7) Uani 1 1 d . . .
H40A H 0.3616 0.0670 0.2631 0.049 Uiso 1 1 calc R . .
H40B H 0.5026 0.1214 0.3155 0.049 Uiso 1 1 calc R . .
H40C H 0.4707 0.0029 0.2427 0.049 Uiso 1 1 calc R . .
N1 N 0.2387(2) 0.19105(18) 0.38481(15) 0.0219(5) Uani 1 1 d . . .
N2 N 0.0863(2) 0.18265(19) 0.23639(15) 0.0228(5) Uani 1 1 d . . .
N3 N 0.3157(2) 0.39022(18) 0.17695(16) 0.0261(6) Uani 1 1 d . . .
N4 N 0.4079(2) 0.22946(18) 0.19988(15) 0.0229(5) Uani 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
Y N2 2.291(2) . ?
Y N4 2.319(2) . ?
Y N1 2.348(2) . ?
Y N3 2.385(2) . ?
Y Cl 2.5751(13) . ?
Y P1 2.9879(11) . ?
Y P2 3.0142(10) . ?
P1 N1 1.598(2) . ?
P1 N2 1.619(2) . ?
P1 C1 1.815(3) . ?
P1 C7 1.827(3) . ?
P2 N3 1.607(3) . ?
P2 N4 1.621(2) . ?
P2 C27 1.820(3) . ?
P2 C21 1.827(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.400(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.364(5) . ?
C5 C6 1.381(4) . ?
C7 C12 1.394(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.378(4) . ?
C13 N1 1.496(3) . ?
C13 C15 1.525(4) . ?
C13 C14 1.531(4) . ?
C13 C16 1.538(4) . ?
C17 N2 1.495(4) . ?
C17 C18 1.524(4) . ?
C17 C19 1.530(4) . ?
C17 C20 1.534(4) . ?
C21 C26 1.391(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.383(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.385(4) . ?
C27 C32 1.391(4) . ?
C27 C28 1.401(4) . ?
C28 C29 1.389(4) . ?
C29 C30 1.372(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.380(4) . ?
C33 N3 1.494(4) . ?
C33 C35 1.526(5) . ?
C33 C36 1.536(4) . ?
C33 C34 1.538(4) . ?
C37 N4 1.490(4) . ?
C37 C40 1.521(4) . ?
C37 C39 1.532(4) . ?
C37 C38 1.536(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y N4 111.58(8) . . ?
N2 Y N1 64.22(8) . . ?
N4 Y N1 111.33(8) . . ?
N2 Y N3 115.69(8) . . ?
N4 Y N3 63.76(8) . . ?
N1 Y N3 174.93(9) . . ?
N2 Y Cl 112.42(7) . . ?
N4 Y Cl 135.79(6) . . ?
N1 Y Cl 91.57(6) . . ?
N3 Y Cl 93.04(6) . . ?
N2 Y P1 32.43(6) . . ?
N4 Y P1 118.85(6) . . ?
N1 Y P1 32.09(6) . . ?
N3 Y P1 148.13(6) . . ?
Cl Y P1 100.83(4) . . ?
N2 Y P2 121.95(6) . . ?
N4 Y P2 32.15(6) . . ?
N1 Y P2 143.23(6) . . ?
N3 Y P2 32.02(6) . . ?
Cl Y P2 114.18(3) . . ?
P1 Y P2 144.78(3) . . ?
N1 P1 N2 100.12(11) . . ?
N1 P1 C1 111.65(13) . . ?
N2 P1 C1 113.70(13) . . ?
N1 P1 C7 114.79(13) . . ?
N2 P1 C7 110.97(13) . . ?
C1 P1 C7 105.84(13) . . ?
N1 P1 Y 51.31(8) . . ?
N2 P1 Y 49.38(8) . . ?
C1 P1 Y 133.14(10) . . ?
C7 P1 Y 120.99(9) . . ?
N3 P2 N4 100.70(12) . . ?
N3 P2 C27 112.70(14) . . ?
N4 P2 C27 111.30(13) . . ?
N3 P2 C21 113.87(14) . . ?
N4 P2 C21 112.83(13) . . ?
C27 P2 C21 105.63(13) . . ?
N3 P2 Y 51.89(8) . . ?
N4 P2 Y 49.60(9) . . ?
C27 P2 Y 118.53(9) . . ?
C21 P2 Y 135.76(9) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 P1 122.9(2) . . ?
C2 C1 P1 118.7(2) . . ?
C3 C2 C1 120.6(3) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C1 120.9(3) . . ?
C12 C7 C8 117.8(3) . . ?
C12 C7 P1 117.2(2) . . ?
C8 C7 P1 124.6(2) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C10 120.8(3) . . ?
C9 C10 C11 119.3(3) . . ?
C12 C11 C10 120.2(3) . . ?
C11 C12 C7 121.3(3) . . ?
N1 C13 C15 112.7(2) . . ?
N1 C13 C14 105.9(2) . . ?
C15 C13 C14 109.5(3) . . ?
N1 C13 C16 111.7(3) . . ?
C15 C13 C16 108.5(3) . . ?
C14 C13 C16 108.5(3) . . ?
N2 C17 C18 112.9(2) . . ?
N2 C17 C19 110.3(2) . . ?
C18 C17 C19 109.8(2) . . ?
N2 C17 C20 106.1(2) . . ?
C18 C17 C20 108.1(2) . . ?
C19 C17 C20 109.5(2) . . ?
C26 C21 C22 117.8(3) . . ?
C26 C21 P2 124.6(2) . . ?
C22 C21 P2 117.5(2) . . ?
C23 C22 C21 121.4(3) . . ?
C24 C23 C22 119.3(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 120.0(3) . . ?
C25 C26 C21 121.1(3) . . ?
C32 C27 C28 117.6(3) . . ?
C32 C27 P2 118.1(2) . . ?
C28 C27 P2 124.0(2) . . ?
C29 C28 C27 120.7(3) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 C31 120.1(3) . . ?
C32 C31 C30 119.8(3) . . ?
C31 C32 C27 121.6(3) . . ?
N3 C33 C35 106.2(2) . . ?
N3 C33 C36 112.5(3) . . ?
C35 C33 C36 107.5(3) . . ?
N3 C33 C34 111.5(3) . . ?
C35 C33 C34 109.5(3) . . ?
C36 C33 C34 109.4(3) . . ?
N4 C37 C40 106.7(2) . . ?
N4 C37 C39 113.3(2) . . ?
C40 C37 C39 108.2(2) . . ?
N4 C37 C38 110.7(2) . . ?
C40 C37 C38 107.9(2) . . ?
C39 C37 C38 109.7(3) . . ?
C13 N1 P1 130.82(18) . . ?
C13 N1 Y 132.45(16) . . ?
P1 N1 Y 96.61(10) . . ?
C17 N2 P1 127.76(18) . . ?
C17 N2 Y 130.88(16) . . ?
P1 N2 Y 98.19(11) . . ?
C33 N3 P2 127.61(19) . . ?
C33 N3 Y 132.60(18) . . ?
P2 N3 Y 96.09(11) . . ?
C37 N4 P2 126.55(18) . . ?
C37 N4 Y 134.02(16) . . ?
P2 N4 Y 98.26(12) . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        26.19
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_kh103
_database_code_depnum_ccdc_archive 'CCDC 1414805'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)((trimethylsilyl)methyl)yttrium
;
_chemical_name_common            bis-(NPNtBu)yttrium-CH2TMS
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H67 N4 P2 Si1 Y1'
_chemical_formula_sum            'C44 H67 N4 P2 Si Y'
_chemical_formula_weight         830.96

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'
Si Si 0.0817 0.0704 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   18.4804(6)
_cell_length_b                   10.7054(3)
_cell_length_c                   22.8125(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.651(3)
_cell_angle_gamma                90.00
_cell_volume                     4508.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15270
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      27.18

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_process_details   
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS-2T
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24581
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.66
_diffrn_reflns_theta_max         26.73
_reflns_number_total             9447
_reflns_number_gt                6448
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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)+(0.0420P)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         9447
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.001
_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
C1 C 0.53236(16) 0.4775(3) 0.16310(16) 0.0297(7) Uani 1 1 d . . .
C2 C 0.50457(17) 0.5485(3) 0.10858(16) 0.0338(8) Uani 1 1 d . . .
H2A H 0.5175 0.5027 0.0734 0.051 Uiso 1 1 calc R . .
H2B H 0.5265 0.6318 0.1084 0.051 Uiso 1 1 calc R . .
H2C H 0.4518 0.5565 0.1090 0.051 Uiso 1 1 calc R . .
C3 C 0.61549(16) 0.4697(3) 0.16317(17) 0.0343(8) Uani 1 1 d . . .
H3A H 0.6335 0.4204 0.1969 0.051 Uiso 1 1 calc R . .
H3B H 0.6360 0.5541 0.1657 0.051 Uiso 1 1 calc R . .
H3C H 0.6299 0.4298 0.1269 0.051 Uiso 1 1 calc R . .
C4 C 0.51065(18) 0.5506(3) 0.21676(16) 0.0337(8) Uani 1 1 d . . .
H4A H 0.4578 0.5576 0.2165 0.051 Uiso 1 1 calc R . .
H4B H 0.5320 0.6343 0.2159 0.051 Uiso 1 1 calc R . .
H4C H 0.5282 0.5070 0.2524 0.051 Uiso 1 1 calc R . .
C5 C 0.56468(15) 0.2292(3) 0.07590(15) 0.0289(7) Uani 1 1 d . . .
C6 C 0.57919(16) 0.2928(4) 0.02423(15) 0.0339(8) Uani 1 1 d . . .
H6 H 0.5426 0.3421 0.0050 0.041 Uiso 1 1 calc R . .
C7 C 0.64725(17) 0.2837(4) 0.00111(16) 0.0369(8) Uani 1 1 d . . .
H7 H 0.6566 0.3260 -0.0343 0.044 Uiso 1 1 calc R . .
C8 C 0.70124(17) 0.2140(4) 0.02897(18) 0.0413(9) Uani 1 1 d . . .
H8 H 0.7479 0.2099 0.0133 0.050 Uiso 1 1 calc R . .
C9 C 0.68717(17) 0.1497(4) 0.08017(18) 0.0402(9) Uani 1 1 d . . .
H9 H 0.7239 0.1001 0.0992 0.048 Uiso 1 1 calc R . .
C10 C 0.61929(16) 0.1583(3) 0.10343(17) 0.0337(8) Uani 1 1 d . . .
H10 H 0.6100 0.1150 0.1387 0.040 Uiso 1 1 calc R . .
C11 C 0.41149(15) 0.3018(3) 0.06592(15) 0.0292(7) Uani 1 1 d . . .
C12 C 0.40493(16) 0.2635(3) 0.00760(15) 0.0354(8) Uani 1 1 d . . .
H12 H 0.4412 0.2118 -0.0078 0.043 Uiso 1 1 calc R . .
C13 C 0.34583(18) 0.3001(4) -0.02845(17) 0.0423(9) Uani 1 1 d . . .
H13 H 0.3418 0.2727 -0.0681 0.051 Uiso 1 1 calc R . .
C14 C 0.29292(18) 0.3763(4) -0.00663(18) 0.0412(9) Uani 1 1 d . . .
H14 H 0.2531 0.4029 -0.0314 0.049 Uiso 1 1 calc R . .
C15 C 0.29816(17) 0.4134(3) 0.05091(18) 0.0373(8) Uani 1 1 d . . .
H15 H 0.2615 0.4650 0.0659 0.045 Uiso 1 1 calc R . .
C16 C 0.35613(16) 0.3768(3) 0.08750(16) 0.0313(7) Uani 1 1 d . . .
H16 H 0.3586 0.4024 0.1274 0.038 Uiso 1 1 calc R . .
C17 C 0.43126(16) 0.0105(3) 0.12964(16) 0.0296(7) Uani 1 1 d . . .
C18 C 0.47675(18) -0.0401(4) 0.08037(18) 0.0400(9) Uani 1 1 d . . .
H18A H 0.4750 0.0190 0.0475 0.060 Uiso 1 1 calc R . .
H18B H 0.4572 -0.1209 0.0670 0.060 Uiso 1 1 calc R . .
H18C H 0.5270 -0.0507 0.0951 0.060 Uiso 1 1 calc R . .
C19 C 0.35280(16) 0.0241(3) 0.10611(16) 0.0340(8) Uani 1 1 d . . .
H19A H 0.3227 0.0534 0.1376 0.051 Uiso 1 1 calc R . .
H19B H 0.3349 -0.0571 0.0918 0.051 Uiso 1 1 calc R . .
H19C H 0.3505 0.0845 0.0738 0.051 Uiso 1 1 calc R . .
C20 C 0.43293(17) -0.0858(3) 0.17906(17) 0.0347(8) Uani 1 1 d . . .
H20A H 0.4832 -0.1007 0.1928 0.052 Uiso 1 1 calc R . .
H20B H 0.4114 -0.1642 0.1645 0.052 Uiso 1 1 calc R . .
H20C H 0.4053 -0.0544 0.2116 0.052 Uiso 1 1 calc R . .
C21 C 0.31428(15) 0.2661(3) 0.29223(15) 0.0298(7) Uani 1 1 d . . .
C22 C 0.30196(16) 0.1807(3) 0.24006(17) 0.0372(9) Uani 1 1 d . . .
H22A H 0.3286 0.2126 0.2070 0.056 Uiso 1 1 calc R . .
H22B H 0.2501 0.1777 0.2290 0.056 Uiso 1 1 calc R . .
H22C H 0.3192 0.0966 0.2503 0.056 Uiso 1 1 calc R . .
C23 C 0.28795(17) 0.3964(3) 0.27394(18) 0.0381(8) Uani 1 1 d . . .
H23A H 0.2914 0.4524 0.3079 0.057 Uiso 1 1 calc R . .
H23B H 0.2374 0.3916 0.2590 0.057 Uiso 1 1 calc R . .
H23C H 0.3181 0.4287 0.2431 0.057 Uiso 1 1 calc R . .
C24 C 0.26943(16) 0.2184(4) 0.34285(17) 0.0415(9) Uani 1 1 d . . .
H24A H 0.2844 0.1330 0.3531 0.062 Uiso 1 1 calc R . .
H24B H 0.2179 0.2189 0.3306 0.062 Uiso 1 1 calc R . .
H24C H 0.2775 0.2728 0.3771 0.062 Uiso 1 1 calc R . .
C25 C 0.42769(16) 0.2329(3) 0.42846(15) 0.0311(7) Uani 1 1 d . . .
C26 C 0.41564(16) 0.1042(3) 0.42253(16) 0.0329(8) Uani 1 1 d . . .
H26 H 0.4112 0.0679 0.3845 0.039 Uiso 1 1 calc R . .
C27 C 0.41020(18) 0.0290(4) 0.47204(18) 0.0390(8) Uani 1 1 d . . .
H27 H 0.4018 -0.0581 0.4675 0.047 Uiso 1 1 calc R . .
C28 C 0.4169(2) 0.0796(4) 0.52720(18) 0.0433(9) Uani 1 1 d . . .
H28 H 0.4122 0.0278 0.5606 0.052 Uiso 1 1 calc R . .
C29 C 0.4303(2) 0.2062(4) 0.53436(17) 0.0438(9) Uani 1 1 d . . .
H29 H 0.4356 0.2413 0.5725 0.053 Uiso 1 1 calc R . .
C30 C 0.43588(18) 0.2809(4) 0.48510(16) 0.0377(8) Uani 1 1 d . . .
H30 H 0.4456 0.3675 0.4902 0.045 Uiso 1 1 calc R . .
C31 C 0.40290(16) 0.4801(3) 0.38162(16) 0.0312(7) Uani 1 1 d . . .
C32 C 0.42844(17) 0.5822(3) 0.35099(16) 0.0330(8) Uani 1 1 d . . .
H32 H 0.4659 0.5706 0.3243 0.040 Uiso 1 1 calc R . .
C33 C 0.40003(18) 0.7006(4) 0.35881(19) 0.0423(9) Uani 1 1 d . . .
H33 H 0.4174 0.7691 0.3370 0.051 Uiso 1 1 calc R . .
C34 C 0.34626(17) 0.7191(4) 0.39847(19) 0.0457(9) Uani 1 1 d . . .
H34 H 0.3271 0.8003 0.4043 0.055 Uiso 1 1 calc R . .
C35 C 0.32079(18) 0.6182(4) 0.42939(19) 0.0423(9) Uani 1 1 d . . .
H35 H 0.2839 0.6303 0.4565 0.051 Uiso 1 1 calc R . .
C36 C 0.34848(17) 0.5007(3) 0.42122(17) 0.0357(8) Uani 1 1 d . . .
H36 H 0.3304 0.4324 0.4428 0.043 Uiso 1 1 calc R . .
C37 C 0.58638(16) 0.3534(3) 0.37439(16) 0.0295(7) Uani 1 1 d . . .
C38 C 0.64406(16) 0.3799(4) 0.33018(17) 0.0402(9) Uani 1 1 d . . .
H38A H 0.6464 0.3097 0.3027 0.060 Uiso 1 1 calc R . .
H38B H 0.6912 0.3905 0.3510 0.060 Uiso 1 1 calc R . .
H38C H 0.6315 0.4564 0.3084 0.060 Uiso 1 1 calc R . .
C39 C 0.61115(18) 0.2424(4) 0.41231(17) 0.0407(9) Uani 1 1 d . . .
H39A H 0.5744 0.2238 0.4407 0.061 Uiso 1 1 calc R . .
H39B H 0.6571 0.2627 0.4333 0.061 Uiso 1 1 calc R . .
H39C H 0.6178 0.1693 0.3873 0.061 Uiso 1 1 calc R . .
C40 C 0.58169(18) 0.4681(4) 0.41401(18) 0.0416(9) Uani 1 1 d . . .
H40A H 0.5667 0.5407 0.3903 0.062 Uiso 1 1 calc R . .
H40B H 0.6292 0.4842 0.4334 0.062 Uiso 1 1 calc R . .
H40C H 0.5461 0.4528 0.4438 0.062 Uiso 1 1 calc R . .
C41 C 0.55592(18) 0.0322(3) 0.28697(17) 0.0371(8) Uani 1 1 d . . .
H41A H 0.5596 0.0454 0.3300 0.045 Uiso 1 1 calc R . .
H41B H 0.5210 -0.0371 0.2807 0.045 Uiso 1 1 calc R . .
C42 C 0.63992(18) -0.1343(4) 0.2020(2) 0.0434(10) Uani 1 1 d . . .
H42A H 0.6047 -0.2020 0.2055 0.065 Uiso 1 1 calc R . .
H42B H 0.6879 -0.1698 0.1962 0.065 Uiso 1 1 calc R . .
H42C H 0.6255 -0.0815 0.1684 0.065 Uiso 1 1 calc R . .
C43 C 0.71376(18) 0.0859(4) 0.2604(2) 0.0467(10) Uani 1 1 d . . .
H43A H 0.6958 0.1460 0.2307 0.070 Uiso 1 1 calc R . .
H43B H 0.7581 0.0467 0.2473 0.070 Uiso 1 1 calc R . .
H43C H 0.7242 0.1294 0.2976 0.070 Uiso 1 1 calc R . .
C44 C 0.6819(2) -0.1430(5) 0.3300(2) 0.0612(13) Uani 1 1 d . . .
H44A H 0.6881 -0.0960 0.3667 0.092 Uiso 1 1 calc R . .
H44B H 0.7290 -0.1746 0.3186 0.092 Uiso 1 1 calc R . .
H44C H 0.6490 -0.2133 0.3355 0.092 Uiso 1 1 calc R . .
N1 N 0.50065(13) 0.3503(2) 0.16973(12) 0.0258(6) Uani 1 1 d . . .
N2 N 0.46108(13) 0.1302(2) 0.15491(12) 0.0253(6) Uani 1 1 d . . .
N4 N 0.51800(12) 0.3278(2) 0.33941(12) 0.0245(6) Uani 1 1 d . . .
N3 N 0.39379(12) 0.2635(2) 0.30700(12) 0.0249(6) Uani 1 1 d . . .
Si1 Si 0.64297(5) -0.03770(9) 0.27083(5) 0.0368(2) Uani 1 1 d . . .
P1 P 0.48340(4) 0.25093(7) 0.11788(4) 0.02501(18) Uani 1 1 d . . .
P2 P 0.43718(4) 0.32570(8) 0.36253(4) 0.02558(18) Uani 1 1 d . . .
Y1 Y 0.489774(14) 0.21501(3) 0.249965(14) 0.02276(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.493(4) . ?
C1 C4 1.522(5) . ?
C1 C2 1.526(5) . ?
C1 C3 1.539(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.390(5) . ?
C5 C6 1.398(5) . ?
C5 P1 1.833(3) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 C16 1.407(4) . ?
C11 P1 1.823(3) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N2 1.500(4) . ?
C17 C20 1.527(5) . ?
C17 C19 1.530(5) . ?
C17 C18 1.533(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N3 1.493(4) . ?
C21 C22 1.509(5) . ?
C21 C23 1.529(5) . ?
C21 C24 1.539(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.393(5) . ?
C25 C26 1.401(5) . ?
C25 P2 1.818(4) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.391(5) . ?
C31 C36 1.400(4) . ?
C31 P2 1.830(3) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N4 1.489(4) . ?
C37 C38 1.527(4) . ?
C37 C39 1.528(5) . ?
C37 C40 1.529(5) . ?
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 . ?
C41 Si1 1.827(3) . ?
C41 Y1 2.438(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Si1 1.879(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si1 1.884(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si1 1.876(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 P1 1.611(3) . ?
N1 Y1 2.350(3) . ?
N2 P1 1.608(3) . ?
N2 Y1 2.388(3) . ?
N4 P2 1.607(2) . ?
N4 Y1 2.407(3) . ?
N3 P2 1.612(3) . ?
N3 Y1 2.307(2) . ?
P1 Y1 3.0344(9) . ?
P2 Y1 3.0288(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
N1 C1 C4 105.6(3) . . ?
N1 C1 C2 114.7(3) . . ?
C4 C1 C2 108.0(3) . . ?
N1 C1 C3 110.3(3) . . ?
C4 C1 C3 109.1(3) . . ?
C2 C1 C3 109.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.9(3) . . ?
C10 C5 P1 115.4(3) . . ?
C6 C5 P1 124.9(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C5 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C12 C11 C16 118.0(3) . . ?
C12 C11 P1 124.2(2) . . ?
C16 C11 P1 117.6(3) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
N2 C17 C20 107.4(3) . . ?
N2 C17 C19 112.3(3) . . ?
C20 C17 C19 108.0(2) . . ?
N2 C17 C18 112.3(2) . . ?
C20 C17 C18 108.0(3) . . ?
C19 C17 C18 108.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 106.1(2) . . ?
N3 C21 C23 112.1(3) . . ?
C22 C21 C23 107.6(3) . . ?
N3 C21 C24 112.5(3) . . ?
C22 C21 C24 108.9(3) . . ?
C23 C21 C24 109.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.6(3) . . ?
C30 C25 P2 123.7(3) . . ?
C26 C25 P2 118.6(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 122.0(4) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 P2 117.4(2) . . ?
C36 C31 P2 124.2(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
N4 C37 C38 106.3(3) . . ?
N4 C37 C39 112.6(3) . . ?
C38 C37 C39 108.6(3) . . ?
N4 C37 C40 113.3(3) . . ?
C38 C37 C40 107.6(3) . . ?
C39 C37 C40 108.3(3) . . ?
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 . . ?
Si1 C41 Y1 133.72(19) . . ?
Si1 C41 H41A 103.8 . . ?
Y1 C41 H41A 103.8 . . ?
Si1 C41 H41B 103.8 . . ?
Y1 C41 H41B 103.8 . . ?
H41A C41 H41B 105.4 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 P1 126.4(2) . . ?
C1 N1 Y1 133.6(2) . . ?
P1 N1 Y1 98.28(12) . . ?
C17 N2 P1 125.7(2) . . ?
C17 N2 Y1 137.4(2) . . ?
P1 N2 Y1 96.90(12) . . ?
C37 N4 P2 127.3(2) . . ?
C37 N4 Y1 133.80(19) . . ?
P2 N4 Y1 95.91(12) . . ?
C21 N3 P2 128.2(2) . . ?
C21 N3 Y1 130.7(2) . . ?
P2 N3 Y1 99.72(10) . . ?
C41 Si1 C44 114.41(18) . . ?
C41 Si1 C42 113.65(17) . . ?
C44 Si1 C42 105.4(2) . . ?
C41 Si1 C43 111.16(17) . . ?
C44 Si1 C43 105.5(2) . . ?
C42 Si1 C43 105.96(18) . . ?
N2 P1 N1 101.04(14) . . ?
N2 P1 C11 112.63(14) . . ?
N1 P1 C11 113.19(15) . . ?
N2 P1 C5 114.14(15) . . ?
N1 P1 C5 109.15(13) . . ?
C11 P1 C5 106.76(15) . . ?
N2 P1 Y1 51.36(10) . . ?
N1 P1 Y1 50.02(10) . . ?
C11 P1 Y1 132.64(10) . . ?
C5 P1 Y1 120.50(11) . . ?
N4 P2 N3 100.60(13) . . ?
N4 P2 C25 113.94(14) . . ?
N3 P2 C25 111.16(15) . . ?
N4 P2 C31 113.75(14) . . ?
N3 P2 C31 113.28(15) . . ?
C25 P2 C31 104.43(16) . . ?
N4 P2 Y1 52.24(10) . . ?
N3 P2 Y1 48.65(8) . . ?
C25 P2 Y1 122.32(11) . . ?
C31 P2 Y1 133.10(12) . . ?
N3 Y1 N1 113.36(9) . . ?
N3 Y1 N2 116.96(8) . . ?
N1 Y1 N2 63.27(9) . . ?
N3 Y1 N4 63.34(8) . . ?
N1 Y1 N4 109.17(9) . . ?
N2 Y1 N4 172.23(9) . . ?
N3 Y1 C41 111.82(11) . . ?
N1 Y1 C41 134.82(10) . . ?
N2 Y1 C41 95.51(11) . . ?
N4 Y1 C41 91.35(11) . . ?
N3 Y1 P2 31.63(7) . . ?
N1 Y1 P2 117.50(7) . . ?
N2 Y1 P2 148.45(6) . . ?
N4 Y1 P2 31.85(5) . . ?
C41 Y1 P2 101.30(9) . . ?
N3 Y1 P1 122.41(7) . . ?
N1 Y1 P1 31.70(7) . . ?
N2 Y1 P1 31.74(6) . . ?
N4 Y1 P1 140.82(7) . . ?
C41 Y1 P1 116.20(9) . . ?
P2 Y1 P1 142.47(2) . . ?

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
C10 C5 C6 C7 0.4(5) . . . . ?
P1 C5 C6 C7 169.9(3) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C9 C10 C5 0.7(5) . . . . ?
C6 C5 C10 C9 -0.3(5) . . . . ?
P1 C5 C10 C9 -170.8(3) . . . . ?
C16 C11 C12 C13 1.0(5) . . . . ?
P1 C11 C12 C13 175.8(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
P1 C11 C16 C15 -176.9(2) . . . . ?
C30 C25 C26 C27 1.7(5) . . . . ?
P2 C25 C26 C27 178.1(2) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 C25 0.6(5) . . . . ?
C26 C25 C30 C29 -1.9(5) . . . . ?
P2 C25 C30 C29 -178.1(3) . . . . ?
C36 C31 C32 C33 -1.0(5) . . . . ?
P2 C31 C32 C33 173.8(3) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
P2 C31 C36 C35 -174.0(3) . . . . ?
C4 C1 N1 P1 158.1(2) . . . . ?
C2 C1 N1 P1 39.4(4) . . . . ?
C3 C1 N1 P1 -84.1(3) . . . . ?
C4 C1 N1 Y1 -40.6(4) . . . . ?
C2 C1 N1 Y1 -159.3(2) . . . . ?
C3 C1 N1 Y1 77.1(3) . . . . ?
C20 C17 N2 P1 168.4(2) . . . . ?
C19 C17 N2 P1 -73.0(3) . . . . ?
C18 C17 N2 P1 49.8(4) . . . . ?
C20 C17 N2 Y1 -12.8(4) . . . . ?
C19 C17 N2 Y1 105.8(3) . . . . ?
C18 C17 N2 Y1 -131.4(3) . . . . ?
C38 C37 N4 P2 -164.7(2) . . . . ?
C39 C37 N4 P2 76.6(3) . . . . ?
C40 C37 N4 P2 -46.7(4) . . . . ?
C38 C37 N4 Y1 39.9(4) . . . . ?
C39 C37 N4 Y1 -78.8(4) . . . . ?
C40 C37 N4 Y1 157.9(2) . . . . ?
C22 C21 N3 P2 -173.3(2) . . . . ?
C23 C21 N3 P2 69.5(4) . . . . ?
C24 C21 N3 P2 -54.3(4) . . . . ?
C22 C21 N3 Y1 23.2(4) . . . . ?
C23 C21 N3 Y1 -94.0(3) . . . . ?
C24 C21 N3 Y1 142.2(2) . . . . ?
Y1 C41 Si1 C44 159.2(3) . . . . ?
Y1 C41 Si1 C42 -79.6(3) . . . . ?
Y1 C41 Si1 C43 39.9(3) . . . . ?
C17 N2 P1 N1 172.9(2) . . . . ?
Y1 N2 P1 N1 -6.26(13) . . . . ?
C17 N2 P1 C11 51.9(3) . . . . ?
Y1 N2 P1 C11 -127.32(13) . . . . ?
C17 N2 P1 C5 -70.1(3) . . . . ?
Y1 N2 P1 C5 110.73(13) . . . . ?
C17 N2 P1 Y1 179.2(3) . . . . ?
C1 N1 P1 N2 172.7(2) . . . . ?
Y1 N1 P1 N2 6.38(13) . . . . ?
C1 N1 P1 C11 -66.6(3) . . . . ?
Y1 N1 P1 C11 127.05(12) . . . . ?
C1 N1 P1 C5 52.2(3) . . . . ?
Y1 N1 P1 C5 -114.21(13) . . . . ?
C1 N1 P1 Y1 166.4(3) . . . . ?
C12 C11 P1 N2 -92.7(3) . . . . ?
C16 C11 P1 N2 82.1(3) . . . . ?
C12 C11 P1 N1 153.4(3) . . . . ?
C16 C11 P1 N1 -31.7(3) . . . . ?
C12 C11 P1 C5 33.3(3) . . . . ?
C16 C11 P1 C5 -151.8(2) . . . . ?
C12 C11 P1 Y1 -150.3(2) . . . . ?
C16 C11 P1 Y1 24.5(3) . . . . ?
C10 C5 P1 N2 -37.6(3) . . . . ?
C6 C5 P1 N2 152.6(3) . . . . ?
C10 C5 P1 N1 74.6(3) . . . . ?
C6 C5 P1 N1 -95.2(3) . . . . ?
C10 C5 P1 C11 -162.7(3) . . . . ?
C6 C5 P1 C11 27.4(3) . . . . ?
C10 C5 P1 Y1 20.4(3) . . . . ?
C6 C5 P1 Y1 -149.4(3) . . . . ?
C37 N4 P2 N3 -168.1(3) . . . . ?
Y1 N4 P2 N3 -5.67(14) . . . . ?
C37 N4 P2 C25 -49.1(3) . . . . ?
Y1 N4 P2 C25 113.33(14) . . . . ?
C37 N4 P2 C31 70.5(3) . . . . ?
Y1 N4 P2 C31 -127.12(14) . . . . ?
C37 N4 P2 Y1 -162.4(3) . . . . ?
C21 N3 P2 N4 -161.5(3) . . . . ?
Y1 N3 P2 N4 5.97(14) . . . . ?
C21 N3 P2 C25 77.6(3) . . . . ?
Y1 N3 P2 C25 -115.03(13) . . . . ?
C21 N3 P2 C31 -39.7(3) . . . . ?
Y1 N3 P2 C31 127.75(13) . . . . ?
C21 N3 P2 Y1 -167.4(3) . . . . ?
C30 C25 P2 N4 90.9(3) . . . . ?
C26 C25 P2 N4 -85.3(3) . . . . ?
C30 C25 P2 N3 -156.3(3) . . . . ?
C26 C25 P2 N3 27.5(3) . . . . ?
C30 C25 P2 C31 -33.8(3) . . . . ?
C26 C25 P2 C31 150.0(2) . . . . ?
C30 C25 P2 Y1 150.1(2) . . . . ?
C26 C25 P2 Y1 -26.1(3) . . . . ?
C32 C31 P2 N4 30.0(3) . . . . ?
C36 C31 P2 N4 -155.6(3) . . . . ?
C32 C31 P2 N3 -84.1(3) . . . . ?
C36 C31 P2 N3 90.3(3) . . . . ?
C32 C31 P2 C25 154.8(3) . . . . ?
C36 C31 P2 C25 -30.8(3) . . . . ?
C32 C31 P2 Y1 -29.7(3) . . . . ?
C36 C31 P2 Y1 144.7(3) . . . . ?
C21 N3 Y1 N1 62.0(3) . . . . ?
P2 N3 Y1 N1 -104.95(13) . . . . ?
C21 N3 Y1 N2 -8.7(3) . . . . ?
P2 N3 Y1 N2 -175.67(11) . . . . ?
C21 N3 Y1 N4 162.6(3) . . . . ?
P2 N3 Y1 N4 -4.38(11) . . . . ?
C21 N3 Y1 C41 -117.4(3) . . . . ?
P2 N3 Y1 C41 75.68(15) . . . . ?
C21 N3 Y1 P2 167.0(3) . . . . ?
C21 N3 Y1 P1 27.5(3) . . . . ?
P2 N3 Y1 P1 -139.50(9) . . . . ?
C1 N1 Y1 N3 80.9(3) . . . . ?
P1 N1 Y1 N3 -114.32(11) . . . . ?
C1 N1 Y1 N2 -169.5(3) . . . . ?
P1 N1 Y1 N2 -4.72(9) . . . . ?
C1 N1 Y1 N4 12.4(3) . . . . ?
P1 N1 Y1 N4 177.24(10) . . . . ?
C1 N1 Y1 C41 -100.0(3) . . . . ?
P1 N1 Y1 C41 64.87(19) . . . . ?
C1 N1 Y1 P2 46.0(3) . . . . ?
P1 N1 Y1 P2 -149.16(8) . . . . ?
C1 N1 Y1 P1 -164.8(3) . . . . ?
C17 N2 Y1 N3 -70.3(3) . . . . ?
P1 N2 Y1 N3 108.70(11) . . . . ?
C17 N2 Y1 N1 -174.3(3) . . . . ?
P1 N2 Y1 N1 4.71(10) . . . . ?
C17 N2 Y1 N4 -160.5(5) . . . . ?
P1 N2 Y1 N4 18.5(6) . . . . ?
C17 N2 Y1 C41 47.6(3) . . . . ?
P1 N2 Y1 C41 -133.39(12) . . . . ?
C17 N2 Y1 P2 -74.6(3) . . . . ?
P1 N2 Y1 P2 104.37(12) . . . . ?
C17 N2 Y1 P1 -179.0(3) . . . . ?
C37 N4 Y1 N3 164.9(3) . . . . ?
P2 N4 Y1 N3 4.35(11) . . . . ?
C37 N4 Y1 N1 -87.9(3) . . . . ?
P2 N4 Y1 N1 111.52(12) . . . . ?
C37 N4 Y1 N2 -100.9(6) . . . . ?
P2 N4 Y1 N2 98.5(6) . . . . ?
C37 N4 Y1 C41 51.1(3) . . . . ?
P2 N4 Y1 C41 -109.48(13) . . . . ?
C37 N4 Y1 P2 160.5(4) . . . . ?
C37 N4 Y1 P1 -85.6(3) . . . . ?
P2 N4 Y1 P1 113.82(10) . . . . ?
Si1 C41 Y1 N3 -167.9(2) . . . . ?
Si1 C41 Y1 N1 12.9(4) . . . . ?
Si1 C41 Y1 N2 70.1(3) . . . . ?
Si1 C41 Y1 N4 -106.2(3) . . . . ?
Si1 C41 Y1 P2 -136.7(2) . . . . ?
Si1 C41 Y1 P1 44.9(3) . . . . ?
N4 P2 Y1 N3 -172.57(18) . . . . ?
C25 P2 Y1 N3 90.70(17) . . . . ?
C31 P2 Y1 N3 -84.13(19) . . . . ?
N4 P2 Y1 N1 -82.16(14) . . . . ?
N3 P2 Y1 N1 90.41(14) . . . . ?
C25 P2 Y1 N1 -178.89(14) . . . . ?
C31 P2 Y1 N1 6.28(16) . . . . ?
N4 P2 Y1 N2 -165.19(17) . . . . ?
N3 P2 Y1 N2 7.38(18) . . . . ?
C25 P2 Y1 N2 98.08(17) . . . . ?
C31 P2 Y1 N2 -76.74(19) . . . . ?
N3 P2 Y1 N4 172.57(18) . . . . ?
C25 P2 Y1 N4 -96.73(17) . . . . ?
C31 P2 Y1 N4 88.44(18) . . . . ?
N4 P2 Y1 C41 73.97(15) . . . . ?
N3 P2 Y1 C41 -113.46(15) . . . . ?
C25 P2 Y1 C41 -22.77(15) . . . . ?
C31 P2 Y1 C41 162.41(16) . . . . ?
N4 P2 Y1 P1 -108.41(13) . . . . ?
N3 P2 Y1 P1 64.16(13) . . . . ?
C25 P2 Y1 P1 154.86(12) . . . . ?
C31 P2 Y1 P1 -19.96(15) . . . . ?
N2 P1 Y1 N3 -89.69(13) . . . . ?
N1 P1 Y1 N3 82.28(13) . . . . ?
C11 P1 Y1 N3 -3.50(17) . . . . ?
C5 P1 Y1 N3 172.45(14) . . . . ?
N2 P1 Y1 N1 -171.98(16) . . . . ?
C11 P1 Y1 N1 -85.78(18) . . . . ?
C5 P1 Y1 N1 90.17(17) . . . . ?
N1 P1 Y1 N2 171.98(16) . . . . ?
C11 P1 Y1 N2 86.19(18) . . . . ?
C5 P1 Y1 N2 -97.86(17) . . . . ?
N2 P1 Y1 N4 -176.11(14) . . . . ?
N1 P1 Y1 N4 -4.13(14) . . . . ?
C11 P1 Y1 N4 -89.91(17) . . . . ?
C5 P1 Y1 N4 86.03(15) . . . . ?
N2 P1 Y1 C41 53.72(15) . . . . ?
N1 P1 Y1 C41 -134.31(15) . . . . ?
C11 P1 Y1 C41 139.91(17) . . . . ?
C5 P1 Y1 C41 -44.14(16) . . . . ?
N2 P1 Y1 P2 -123.69(12) . . . . ?
N1 P1 Y1 P2 48.29(12) . . . . ?
C11 P1 Y1 P2 -37.49(15) . . . . ?
C5 P1 Y1 P2 138.46(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.066
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1414806'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;

tris-((tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)-(mu2-chlorido)scandium)mu3-oxo-mu3-chloride

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H84 Cl4 N6 O P3 Sc3, 3(C6 D6)'
_chemical_formula_sum            'C78 H84 Cl4 D18 N6 O P3 Sc3'
_chemical_formula_weight         1527.35

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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8438(4)
_cell_length_b                   14.0230(5)
_cell_length_c                   24.5137(8)
_cell_angle_alpha                80.619(3)
_cell_angle_beta                 79.875(3)
_cell_angle_gamma                70.044(3)
_cell_volume                     4060.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24108
_cell_measurement_theta_min      1.555
_cell_measurement_theta_max      27.195

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   0.8617
_exptl_transmission_factor_max   0.9272
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   'R.H. Blessing, Acta cryst. (1995), A51, 33-38'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59927
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17184
_reflns_number_gt                8772
_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       'STOE WinXpose (X-Area)'
_computing_cell_refinement       'STOE WinCell (X-Area)'
_computing_data_reduction        'STOE WinIntegrate (X-Area)'
_computing_structure_solution    'Sir-97 (Giacovazzo et al., 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0895P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17184
_refine_ls_number_parameters     875
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_restrained_S_all      0.817
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.05816(6) 0.18745(5) 0.22793(3) 0.03558(17) Uani 1 1 d . . . . .
Sc2 Sc 0.19372(6) 0.22362(5) 0.31779(3) 0.03709(18) Uani 1 1 d . . . . .
Sc3 Sc 0.19344(6) 0.34693(5) 0.19572(3) 0.03533(17) Uani 1 1 d . . . . .
O1 O 0.2044(2) 0.20653(18) 0.23596(10) 0.0362(6) Uani 1 1 d . . . . .
Cl1 Cl 0.07263(9) 0.10748(8) 0.32907(4) 0.0459(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27511(11) 0.36463(9) 0.27751(5) 0.0627(3) Uani 1 1 d . . . . .
Cl3 Cl 0.06738(11) 0.30786(10) 0.14187(6) 0.0676(3) Uani 1 1 d . . . . .
Cl4 Cl 0.00765(8) 0.36169(7) 0.27944(4) 0.0427(2) Uani 1 1 d . . . . .
P1 P -0.06418(9) 0.08044(7) 0.19413(4) 0.0380(2) Uani 1 1 d . . . . .
P2 P 0.27664(10) 0.17648(8) 0.42075(4) 0.0443(3) Uani 1 1 d . . . . .
P3 P 0.27351(8) 0.47638(7) 0.11152(4) 0.0346(2) Uani 1 1 d . . . . .
N1 N -0.1082(3) 0.1853(2) 0.22216(13) 0.0370(7) Uani 1 1 d . . . . .
N2 N 0.0688(3) 0.0594(2) 0.19010(13) 0.0378(7) Uani 1 1 d . . . . .
N3 N 0.1657(3) 0.2628(3) 0.40241(14) 0.0489(9) Uani 1 1 d . . . . .
N4 N 0.3223(3) 0.1255(2) 0.36300(13) 0.0369(7) Uani 1 1 d . . . . .
N5 N 0.1577(3) 0.5017(2) 0.15250(13) 0.0348(7) Uani 1 1 d . . . . .
N6 N 0.3276(3) 0.3570(2) 0.13367(13) 0.0350(7) Uani 1 1 d . . . . .
C1 C -0.2243(3) 0.2438(3) 0.24418(17) 0.0409(9) Uani 1 1 d . . . . .
C2 C -0.3138(4) 0.2179(4) 0.2213(2) 0.0545(11) Uani 1 1 d . . . . .
H2A H -0.3056 0.2328 0.1806 0.082 Uiso 1 1 calc R U . . .
H2B H -0.3880 0.2590 0.2371 0.082 Uiso 1 1 calc R U . . .
H2C H -0.3049 0.1453 0.2315 0.082 Uiso 1 1 calc R U . . .
C3 C -0.2416(4) 0.3569(3) 0.2261(2) 0.0575(12) Uani 1 1 d . . . . .
H3A H -0.1836 0.3761 0.2384 0.086 Uiso 1 1 calc R U . . .
H3B H -0.3153 0.3975 0.2429 0.086 Uiso 1 1 calc R U . . .
H3C H -0.2371 0.3699 0.1854 0.086 Uiso 1 1 calc R U . . .
C4 C -0.2382(4) 0.2235(4) 0.30731(19) 0.0652(14) Uani 1 1 d . . . . .
H4A H -0.2273 0.1508 0.3184 0.098 Uiso 1 1 calc R U . . .
H4B H -0.3134 0.2638 0.3224 0.098 Uiso 1 1 calc R U . . .
H4C H -0.1827 0.2429 0.3218 0.098 Uiso 1 1 calc R U . . .
C5 C -0.1086(3) 0.0939(3) 0.12620(18) 0.0430(9) Uani 1 1 d . . . . .
C6 C -0.1172(4) 0.0154(4) 0.10106(19) 0.0534(11) Uani 1 1 d . . . . .
H6 H -0.1065 -0.0502 0.1214 0.064 Uiso 1 1 calc R U . . .
C7 C -0.1414(4) 0.0317(4) 0.0464(2) 0.0619(13) Uani 1 1 d . . . . .
H7 H -0.1471 -0.0226 0.0297 0.074 Uiso 1 1 calc R U . . .
C8 C -0.1573(4) 0.1275(4) 0.0165(2) 0.0616(13) Uani 1 1 d . . . . .
H8 H -0.1744 0.1388 -0.0207 0.074 Uiso 1 1 calc R U . . .
C9 C -0.1483(4) 0.2057(4) 0.04040(19) 0.0586(12) Uani 1 1 d . . . . .
H9 H -0.1579 0.2708 0.0195 0.070 Uiso 1 1 calc R U . . .
C10 C -0.1255(4) 0.1903(3) 0.09475(18) 0.0491(10) Uani 1 1 d . . . . .
H10 H -0.1211 0.2454 0.1112 0.059 Uiso 1 1 calc R U . . .
C11 C -0.1059(4) -0.0236(3) 0.23650(18) 0.0441(9) Uani 1 1 d . . . . .
C12 C -0.1959(4) -0.0528(3) 0.2305(2) 0.0516(11) Uani 1 1 d . . . . .
H12 H -0.2401 -0.0187 0.2014 0.062 Uiso 1 1 calc R U . . .
C13 C -0.2220(4) -0.1313(4) 0.2663(2) 0.0608(13) Uani 1 1 d . . . . .
H13 H -0.2833 -0.1509 0.2614 0.073 Uiso 1 1 calc R U . . .
C14 C -0.1589(5) -0.1810(4) 0.3090(2) 0.0657(14) Uani 1 1 d . . . . .
H14 H -0.1770 -0.2346 0.3335 0.079 Uiso 1 1 calc R U . . .
C15 C -0.0699(5) -0.1528(3) 0.3159(2) 0.0611(13) Uani 1 1 d . . . . .
H15 H -0.0260 -0.1873 0.3450 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0441(4) -0.0741(3) 0.28036(19) 0.0516(11) Uani 1 1 d . . . . .
H16 H 0.0165 -0.0541 0.2859 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1642(3) -0.0138(3) 0.15829(17) 0.0427(9) Uani 1 1 d . . . . .
C18 C 0.2680(4) -0.0257(4) 0.1834(2) 0.0564(12) Uani 1 1 d . . . . .
H18A H 0.2808 0.0404 0.1787 0.085 Uiso 1 1 calc R U . . .
H18B H 0.3324 -0.0753 0.1645 0.085 Uiso 1 1 calc R U . . .
H18C H 0.2580 -0.0498 0.2232 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1781(4) 0.0306(4) 0.09649(19) 0.0584(12) Uani 1 1 d . . . . .
H19A H 0.1127 0.0355 0.0794 0.088 Uiso 1 1 calc R U . . .
H19B H 0.2455 -0.0143 0.0767 0.088 Uiso 1 1 calc R U . . .
H19C H 0.1850 0.0987 0.0942 0.088 Uiso 1 1 calc R U . . .
C20 C 0.1482(4) -0.1180(3) 0.1620(2) 0.0551(11) Uani 1 1 d . . . . .
H20A H 0.1366 -0.1450 0.2012 0.083 Uiso 1 1 calc R U . . .
H20B H 0.2148 -0.1651 0.1430 0.083 Uiso 1 1 calc R U . . .
H20C H 0.0829 -0.1106 0.1441 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0696(4) 0.3305(3) 0.43714(18) 0.0533(11) Uani 1 1 d . . . . .
C22 C 0.0500(4) 0.4407(3) 0.4096(2) 0.0639(13) Uani 1 1 d . . . . .
H22A H 0.1131 0.4626 0.4130 0.096 Uiso 1 1 calc R U . . .
H22B H -0.0190 0.4858 0.4282 0.096 Uiso 1 1 calc R U . . .
H22C H 0.0432 0.4439 0.3701 0.096 Uiso 1 1 calc R U . . .
C23 C -0.0339(4) 0.3013(4) 0.4371(2) 0.0637(13) Uani 1 1 d . . . . .
H23A H -0.0482 0.3061 0.3986 0.096 Uiso 1 1 calc R U . . .
H23B H -0.0981 0.3478 0.4579 0.096 Uiso 1 1 calc R U . . .
H23C H -0.0220 0.2312 0.4548 0.096 Uiso 1 1 calc R U . . .
C24 C 0.0916(5) 0.3263(5) 0.4973(2) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.0972 0.2584 0.5169 0.130 Uiso 1 1 calc R U . . .
H24B H 0.0299 0.3778 0.5165 0.130 Uiso 1 1 calc R U . . .
H24C H 0.1616 0.3401 0.4968 0.130 Uiso 1 1 calc R U . . .
C25 C 0.2462(4) 0.0873(3) 0.47838(17) 0.0495(10) Uani 1 1 d . . . . .
C26 C 0.1844(4) 0.0307(3) 0.46848(19) 0.0552(11) Uani 1 1 d . . . . .
H26 H 0.1673 0.0357 0.4317 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1456(4) -0.0338(4) 0.51006(19) 0.0597(12) Uani 1 1 d . . . . .
H27 H 0.1036 -0.0726 0.5019 0.072 Uiso 1 1 calc R U . . .
C28 C 0.1699(5) -0.0402(4) 0.5639(2) 0.0691(14) Uani 1 1 d . . . . .
H28 H 0.1455 -0.0847 0.5928 0.083 Uiso 1 1 calc R U . . .
C29 C 0.2305(4) 0.0192(4) 0.5757(2) 0.0638(13) Uani 1 1 d . . . . .
H29 H 0.2457 0.0158 0.6126 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2684(4) 0.0833(4) 0.53281(19) 0.0567(12) Uani 1 1 d . . . . .
H30 H 0.3090 0.1238 0.5406 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3766(4) 0.2279(3) 0.43955(19) 0.0550(12) Uani 1 1 d . . . . .
C32 C 0.3753(5) 0.3248(4) 0.4175(3) 0.0791(17) Uani 1 1 d . . . . .
H32 H 0.3162 0.3660 0.3970 0.095 Uiso 1 1 calc R U . . .
C33 C 0.4561(6) 0.3646(5) 0.4239(3) 0.096(2) Uani 1 1 d . . . . .
H33 H 0.4518 0.4320 0.4079 0.116 Uiso 1 1 calc R U . . .
C34 C 0.5429(6) 0.3078(5) 0.4533(3) 0.0881(19) Uani 1 1 d . . . . .
H34 H 0.5969 0.3363 0.4589 0.106 Uiso 1 1 calc R U . . .
C35 C 0.5504(4) 0.2094(4) 0.4744(2) 0.0643(13) Uani 1 1 d . . . . .
H35 H 0.6115 0.1682 0.4935 0.077 Uiso 1 1 calc R U . . .
C36 C 0.4681(4) 0.1698(4) 0.46755(19) 0.0561(11) Uani 1 1 d . . . . .
H36 H 0.4743 0.1014 0.4823 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4291(3) 0.0462(3) 0.34618(16) 0.0405(9) Uani 1 1 d . . . . .
C38 C 0.4120(4) 0.0022(3) 0.29755(19) 0.0544(11) Uani 1 1 d . . . . .
H38A H 0.3514 -0.0273 0.3089 0.082 Uiso 1 1 calc R U . . .
H38B H 0.4810 -0.0511 0.2854 0.082 Uiso 1 1 calc R U . . .
H38C H 0.3924 0.0564 0.2667 0.082 Uiso 1 1 calc R U . . .
C39 C 0.5216(4) 0.0953(4) 0.3259(2) 0.0594(12) Uani 1 1 d . . . . .
H39A H 0.5001 0.1472 0.2943 0.089 Uiso 1 1 calc R U . . .
H39B H 0.5916 0.0427 0.3143 0.089 Uiso 1 1 calc R U . . .
H39C H 0.5320 0.1274 0.3563 0.089 Uiso 1 1 calc R U . . .
C40 C 0.4650(4) -0.0383(3) 0.39258(19) 0.0570(12) Uani 1 1 d . . . . .
H40A H 0.4766 -0.0099 0.4241 0.085 Uiso 1 1 calc R U . . .
H40B H 0.5348 -0.0894 0.3791 0.085 Uiso 1 1 calc R U . . .
H40C H 0.4068 -0.0706 0.4046 0.085 Uiso 1 1 calc R U . . .
C41 C 0.0728(3) 0.6021(3) 0.16246(16) 0.0389(9) Uani 1 1 d . . . . .
C42 C -0.0404(3) 0.5863(3) 0.1756(2) 0.0541(11) Uani 1 1 d . . . . .
H42A H -0.0557 0.5616 0.1437 0.081 Uiso 1 1 calc R U . . .
H42B H -0.0983 0.6512 0.1832 0.081 Uiso 1 1 calc R U . . .
H42C H -0.0405 0.5360 0.2084 0.081 Uiso 1 1 calc R U . . .
C43 C 0.0963(4) 0.6409(3) 0.2123(2) 0.0597(13) Uani 1 1 d . . . . .
H43A H 0.0951 0.5911 0.2452 0.090 Uiso 1 1 calc R U . . .
H43B H 0.0391 0.7063 0.2194 0.090 Uiso 1 1 calc R U . . .
H43C H 0.1700 0.6501 0.2040 0.090 Uiso 1 1 calc R U . . .
C44 C 0.0696(3) 0.6822(3) 0.11160(18) 0.0436(9) Uani 1 1 d . . . . .
H44A H 0.1400 0.6977 0.1042 0.065 Uiso 1 1 calc R U . . .
H44B H 0.0073 0.7446 0.1190 0.065 Uiso 1 1 calc R U . . .
H44C H 0.0594 0.6556 0.0790 0.065 Uiso 1 1 calc R U . . .
C45 C 0.3581(3) 0.5536(3) 0.11865(16) 0.0388(9) Uani 1 1 d . . . . .
C46 C 0.4093(3) 0.5303(3) 0.16736(18) 0.0455(10) Uani 1 1 d . . . . .
H46 H 0.4046 0.4723 0.1925 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4663(4) 0.5900(4) 0.1795(2) 0.0533(11) Uani 1 1 d . . . . .
H47 H 0.4998 0.5733 0.2129 0.064 Uiso 1 1 calc R U . . .
C48 C 0.4749(4) 0.6738(4) 0.1432(2) 0.0586(13) Uani 1 1 d . . . . .
H48 H 0.5146 0.7146 0.1515 0.070 Uiso 1 1 calc R U . . .
C49 C 0.4258(4) 0.6986(3) 0.0946(2) 0.0514(11) Uani 1 1 d . . . . .
H49 H 0.4326 0.7559 0.0693 0.062 Uiso 1 1 calc R U . . .
C50 C 0.3664(3) 0.6395(3) 0.08275(18) 0.0422(9) Uani 1 1 d . . . . .
H50 H 0.3311 0.6579 0.0499 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2561(3) 0.4928(3) 0.03867(16) 0.0359(8) Uani 1 1 d . . . . .
C52 C 0.1622(4) 0.4762(4) 0.02642(19) 0.0550(11) Uani 1 1 d . . . . .
H52 H 0.1060 0.4672 0.0557 0.066 Uiso 1 1 calc R U . . .
C53 C 0.1501(4) 0.4727(5) -0.0280(2) 0.0694(15) Uani 1 1 d . . . . .
H53 H 0.0868 0.4589 -0.0355 0.083 Uiso 1 1 calc R U . . .
C54 C 0.2286(4) 0.4889(4) -0.07186(19) 0.0568(12) Uani 1 1 d . . . . .
H54 H 0.2180 0.4891 -0.1093 0.068 Uiso 1 1 calc R U . . .
C55 C 0.3222(3) 0.5049(3) -0.06053(17) 0.0429(9) Uani 1 1 d . . . . .
H55 H 0.3771 0.5154 -0.0902 0.052 Uiso 1 1 calc R U . . .
C56 C 0.3364(3) 0.5056(3) -0.00579(16) 0.0388(9) Uani 1 1 d . . . . .
H56 H 0.4022 0.5151 0.0016 0.047 Uiso 1 1 calc R U . . .
C57 C 0.4276(3) 0.2780(3) 0.10971(16) 0.0383(9) Uani 1 1 d . . . . .
C58 C 0.4613(3) 0.1917(3) 0.15662(17) 0.0413(9) Uani 1 1 d . . . . .
H58A H 0.4740 0.2190 0.1883 0.062 Uiso 1 1 calc R U . . .
H58B H 0.5300 0.1393 0.1432 0.062 Uiso 1 1 calc R U . . .
H58C H 0.4014 0.1614 0.1685 0.062 Uiso 1 1 calc R U . . .
C59 C 0.4004(4) 0.2366(3) 0.06221(17) 0.0457(10) Uani 1 1 d . . . . .
H59A H 0.3370 0.2113 0.0755 0.068 Uiso 1 1 calc R U . . .
H59B H 0.4655 0.1807 0.0490 0.068 Uiso 1 1 calc R U . . .
H59C H 0.3810 0.2912 0.0316 0.068 Uiso 1 1 calc R U . . .
C60 C 0.5253(3) 0.3186(3) 0.08889(18) 0.0453(10) Uani 1 1 d . . . . .
H60A H 0.5045 0.3746 0.0591 0.068 Uiso 1 1 calc R U . . .
H60B H 0.5902 0.2636 0.0745 0.068 Uiso 1 1 calc R U . . .
H60C H 0.5439 0.3436 0.1197 0.068 Uiso 1 1 calc R U . . .
C61 C 0.2560(6) 0.6987(5) 0.3139(3) 0.0939(18) Uani 1 1 d D U . . .
D61 D 0.2728 0.6887 0.2756 0.113 Uiso 1 1 calc R U . . .
C62 C 0.2561(7) 0.6187(5) 0.3522(3) 0.112(2) Uani 1 1 d D U . . .
D62 D 0.2675 0.5538 0.3409 0.135 Uiso 1 1 calc R U . . .
C63 C 0.2397(8) 0.6311(6) 0.4079(3) 0.127(3) Uani 1 1 d D U . . .
D63 D 0.2408 0.5745 0.4353 0.152 Uiso 1 1 calc R U . . .
C64 C 0.2216(7) 0.7254(5) 0.4238(3) 0.113(2) Uani 1 1 d D U . . .
D64 D 0.2153 0.7332 0.4622 0.135 Uiso 1 1 calc R U . . .
C65 C 0.2127(6) 0.8090(5) 0.3843(3) 0.0977(19) Uani 1 1 d D U . . .
D65 D 0.1933 0.8755 0.3953 0.117 Uiso 1 1 calc R U . . .
C66 C 0.2322(6) 0.7946(5) 0.3290(3) 0.0888(17) Uani 1 1 d D U . . .
D66 D 0.2292 0.8509 0.3012 0.107 Uiso 1 1 calc R U . . .
C67 C 0.5730(7) 0.6770(6) 0.3030(4) 0.114(2) Uani 1 1 d D U . . .
D67 D 0.5228 0.7080 0.2762 0.137 Uiso 1 1 calc R U . . .
C68 C 0.5398(7) 0.6879(7) 0.3582(4) 0.132(3) Uani 1 1 d D U . . .
D68 D 0.4648 0.7268 0.3698 0.158 Uiso 1 1 calc R U . . .
C69 C 0.6121(8) 0.6438(8) 0.3978(4) 0.153(3) Uani 1 1 d D U . . .
D69 D 0.5891 0.6557 0.4358 0.183 Uiso 1 1 calc R U . . .
C70 C 0.7193(7) 0.5816(7) 0.3804(4) 0.151(3) Uani 1 1 d D U . . .
D70 D 0.7693 0.5464 0.4069 0.181 Uiso 1 1 calc R U . . .
C71 C 0.7515(7) 0.5716(6) 0.3259(4) 0.117(2) Uani 1 1 d D U . . .
D71 D 0.8251 0.5300 0.3139 0.141 Uiso 1 1 calc R U . . .
C72 C 0.6804(7) 0.6203(6) 0.2878(4) 0.112(2) Uani 1 1 d D U . . .
D72 D 0.7065 0.6145 0.2494 0.135 Uiso 1 1 calc R U . . .
C73 C 0.5577(4) 0.9435(3) 0.0915(2) 0.0563(12) Uani 1 1 d . . . . .
D73 D 0.4893 0.9984 0.0917 0.068 Uiso 1 1 calc R U . . .
C74 C 0.5963(4) 0.8952(4) 0.1405(2) 0.0598(12) Uani 1 1 d . . . . .
D74 D 0.5553 0.9172 0.1750 0.072 Uiso 1 1 calc R U . . .
C75 C 0.6949(4) 0.8146(4) 0.1400(2) 0.0628(13) Uani 1 1 d . . . . .
D75 D 0.7214 0.7807 0.1742 0.075 Uiso 1 1 calc R U . . .
C76 C 0.7550(4) 0.7829(3) 0.0902(2) 0.0578(12) Uani 1 1 d . . . . .
D76 D 0.8229 0.7274 0.0899 0.069 Uiso 1 1 calc R U . . .
C77 C 0.7166(4) 0.8318(4) 0.0411(2) 0.0670(14) Uani 1 1 d . . . . .
D77 D 0.7580 0.8102 0.0066 0.080 Uiso 1 1 calc R U . . .
C78 C 0.6186(5) 0.9119(4) 0.0414(2) 0.0714(15) Uani 1 1 d . . . . .
D78 D 0.5925 0.9458 0.0072 0.086 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 2.032(3) . ?
Sc1 N2 2.106(3) . ?
Sc1 N1 2.177(3) . ?
Sc1 Cl3 2.4906(15) . ?
Sc1 Cl1 2.5597(12) . ?
Sc1 Cl4 2.7607(12) . ?
Sc1 P1 2.8070(12) . ?
Sc1 Sc3 3.1998(10) . ?
Sc1 Sc2 3.2337(10) . ?
Sc2 O1 2.034(3) . ?
Sc2 N4 2.108(3) . ?
Sc2 N3 2.170(3) . ?
Sc2 Cl2 2.5277(15) . ?
Sc2 Cl1 2.5649(12) . ?
Sc2 Cl4 2.7169(12) . ?
Sc2 P2 2.8041(13) . ?
Sc2 Sc3 3.2026(10) . ?
Sc3 O1 2.024(2) . ?
Sc3 N6 2.116(3) . ?
Sc3 N5 2.187(3) . ?
Sc3 Cl3 2.5014(15) . ?
Sc3 Cl2 2.5022(15) . ?
Sc3 P3 2.8142(12) . ?
Sc3 Cl4 2.8334(13) . ?
P1 N1 1.606(3) . ?
P1 N2 1.619(3) . ?
P1 C5 1.815(4) . ?
P1 C11 1.827(4) . ?
P2 N3 1.602(4) . ?
P2 N4 1.616(3) . ?
P2 C25 1.810(5) . ?
P2 C31 1.825(5) . ?
P3 N5 1.605(3) . ?
P3 N6 1.619(3) . ?
P3 C51 1.807(4) . ?
P3 C45 1.822(4) . ?
N1 C1 1.488(5) . ?
N2 C17 1.492(5) . ?
N3 C21 1.498(5) . ?
N4 C37 1.482(5) . ?
N5 C41 1.484(5) . ?
N6 C57 1.482(5) . ?
C1 C4 1.517(6) . ?
C1 C3 1.525(6) . ?
C1 C2 1.531(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.389(6) . ?
C5 C10 1.410(6) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 C16 1.399(6) . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.512(6) . ?
C17 C20 1.530(6) . ?
C17 C19 1.545(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.519(7) . ?
C21 C22 1.536(6) . ?
C21 C24 1.537(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.371(6) . ?
C25 C30 1.401(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.374(7) . ?
C31 C36 1.401(6) . ?
C32 C33 1.377(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.508(6) . ?
C37 C40 1.512(6) . ?
C37 C39 1.540(6) . ?
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 . ?
C41 C42 1.517(6) . ?
C41 C43 1.528(6) . ?
C41 C44 1.532(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.394(5) . ?
C45 C46 1.403(6) . ?
C46 C47 1.379(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.394(6) . ?
C51 C56 1.397(5) . ?
C52 C53 1.381(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C59 1.522(6) . ?
C57 C60 1.526(5) . ?
C57 C58 1.529(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.339(7) . ?
C61 C66 1.372(7) . ?
C61 D61 0.9500 . ?
C62 C63 1.374(7) . ?
C62 D62 0.9500 . ?
C63 C64 1.373(7) . ?
C63 D63 0.9500 . ?
C64 C65 1.378(7) . ?
C64 D64 0.9500 . ?
C65 C66 1.370(7) . ?
C65 D65 0.9500 . ?
C66 D66 0.9500 . ?
C67 C72 1.357(7) . ?
C67 C68 1.361(8) . ?
C67 D67 0.9500 . ?
C68 C69 1.385(8) . ?
C68 D68 0.9500 . ?
C69 C70 1.390(8) . ?
C69 D69 0.9500 . ?
C70 C71 1.344(8) . ?
C70 D70 0.9500 . ?
C71 C72 1.356(8) . ?
C71 D71 0.9500 . ?
C72 D72 0.9500 . ?
C73 C74 1.365(7) . ?
C73 C78 1.387(7) . ?
C73 D73 0.9500 . ?
C74 C75 1.380(7) . ?
C74 D74 0.9500 . ?
C75 C76 1.377(7) . ?
C75 D75 0.9500 . ?
C76 C77 1.368(7) . ?
C76 D76 0.9500 . ?
C77 C78 1.371(7) . ?
C77 D77 0.9500 . ?
C78 D78 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 Sc1 N2 117.03(12) . . ?
O1 Sc1 N1 173.16(11) . . ?
N2 Sc1 N1 69.69(12) . . ?
O1 Sc1 Cl3 82.94(8) . . ?
N2 Sc1 Cl3 98.35(9) . . ?
N1 Sc1 Cl3 95.05(9) . . ?
O1 Sc1 Cl1 81.90(8) . . ?
N2 Sc1 Cl1 100.18(9) . . ?
N1 Sc1 Cl1 98.47(9) . . ?
Cl3 Sc1 Cl1 159.96(5) . . ?
O1 Sc1 Cl4 72.15(7) . . ?
N2 Sc1 Cl4 170.81(9) . . ?
N1 Sc1 Cl4 101.14(9) . . ?
Cl3 Sc1 Cl4 82.61(4) . . ?
Cl1 Sc1 Cl4 80.32(4) . . ?
O1 Sc1 P1 151.95(8) . . ?
N2 Sc1 P1 34.92(9) . . ?
N1 Sc1 P1 34.78(8) . . ?
Cl3 Sc1 P1 98.93(4) . . ?
Cl1 Sc1 P1 100.62(4) . . ?
Cl4 Sc1 P1 135.90(4) . . ?
O1 Sc1 Sc3 37.82(7) . . ?
N2 Sc1 Sc3 130.95(9) . . ?
N1 Sc1 Sc3 137.20(9) . . ?
Cl3 Sc1 Sc3 50.28(4) . . ?
Cl1 Sc1 Sc3 110.63(4) . . ?
Cl4 Sc1 Sc3 56.19(3) . . ?
P1 Sc1 Sc3 148.58(4) . . ?
O1 Sc1 Sc2 37.34(7) . . ?
N2 Sc1 Sc2 133.78(9) . . ?
N1 Sc1 Sc2 139.19(9) . . ?
Cl3 Sc1 Sc2 109.80(4) . . ?
Cl1 Sc1 Sc2 50.95(3) . . ?
Cl4 Sc1 Sc2 53.19(3) . . ?
P1 Sc1 Sc2 151.21(4) . . ?
Sc3 Sc1 Sc2 59.71(2) . . ?
O1 Sc2 N4 118.02(11) . . ?
O1 Sc2 N3 172.00(12) . . ?
N4 Sc2 N3 69.61(12) . . ?
O1 Sc2 Cl2 82.66(8) . . ?
N4 Sc2 Cl2 100.48(9) . . ?
N3 Sc2 Cl2 93.79(11) . . ?
O1 Sc2 Cl1 81.74(8) . . ?
N4 Sc2 Cl1 98.38(9) . . ?
N3 Sc2 Cl1 99.96(11) . . ?
Cl2 Sc2 Cl1 159.63(5) . . ?
O1 Sc2 Cl4 73.14(8) . . ?
N4 Sc2 Cl4 168.72(9) . . ?
N3 Sc2 Cl4 99.32(10) . . ?
Cl2 Sc2 Cl4 81.93(4) . . ?
Cl1 Sc2 Cl4 81.07(4) . . ?
O1 Sc2 P2 152.81(8) . . ?
N4 Sc2 P2 34.91(8) . . ?
N3 Sc2 P2 34.70(9) . . ?
Cl2 Sc2 P2 98.14(4) . . ?
Cl1 Sc2 P2 101.72(4) . . ?
Cl4 Sc2 P2 134.01(4) . . ?
O1 Sc2 Sc3 37.77(7) . . ?
N4 Sc2 Sc3 133.07(9) . . ?
N3 Sc2 Sc3 135.61(10) . . ?
Cl2 Sc2 Sc3 50.10(3) . . ?
Cl1 Sc2 Sc3 110.40(4) . . ?
Cl4 Sc2 Sc3 56.48(3) . . ?
P2 Sc2 Sc3 147.79(4) . . ?
O1 Sc2 Sc1 37.30(7) . . ?
N4 Sc2 Sc1 133.16(9) . . ?
N3 Sc2 Sc1 139.68(10) . . ?
Cl2 Sc2 Sc1 109.55(4) . . ?
Cl1 Sc2 Sc1 50.80(3) . . ?
Cl4 Sc2 Sc1 54.45(3) . . ?
P2 Sc2 Sc1 152.28(4) . . ?
Sc3 Sc2 Sc1 59.62(2) . . ?
O1 Sc3 N6 116.56(11) . . ?
O1 Sc3 N5 172.31(11) . . ?
N6 Sc3 N5 69.49(11) . . ?
O1 Sc3 Cl3 82.83(8) . . ?
N6 Sc3 Cl3 102.22(9) . . ?
N5 Sc3 Cl3 91.32(9) . . ?
O1 Sc3 Cl2 83.51(8) . . ?
N6 Sc3 Cl2 97.60(9) . . ?
N5 Sc3 Cl2 100.73(9) . . ?
Cl3 Sc3 Cl2 159.45(5) . . ?
O1 Sc3 P3 151.13(8) . . ?
N6 Sc3 P3 34.84(8) . . ?
N5 Sc3 P3 34.65(8) . . ?
Cl3 Sc3 P3 98.07(4) . . ?
Cl2 Sc3 P3 101.31(4) . . ?
O1 Sc3 Cl4 70.59(8) . . ?
N6 Sc3 Cl4 172.33(8) . . ?
N5 Sc3 Cl4 103.64(9) . . ?
Cl3 Sc3 Cl4 80.95(4) . . ?
Cl2 Sc3 Cl4 80.06(4) . . ?
P3 Sc3 Cl4 138.21(4) . . ?
O1 Sc3 Sc1 38.01(7) . . ?
N6 Sc3 Sc1 133.18(8) . . ?
N5 Sc3 Sc1 134.49(9) . . ?
Cl3 Sc3 Sc1 49.99(3) . . ?
Cl2 Sc3 Sc1 111.30(4) . . ?
P3 Sc3 Sc1 147.31(4) . . ?
Cl4 Sc3 Sc1 54.05(3) . . ?
O1 Sc3 Sc2 37.99(7) . . ?
N6 Sc3 Sc2 130.53(9) . . ?
N5 Sc3 Sc2 142.21(9) . . ?
Cl3 Sc3 Sc2 110.47(4) . . ?
Cl2 Sc3 Sc2 50.80(3) . . ?
P3 Sc3 Sc2 151.35(4) . . ?
Cl4 Sc3 Sc2 53.07(3) . . ?
Sc1 Sc3 Sc2 60.67(2) . . ?
Sc3 O1 Sc1 104.16(11) . . ?
Sc3 O1 Sc2 104.24(11) . . ?
Sc1 O1 Sc2 105.36(12) . . ?
Sc1 Cl1 Sc2 78.25(4) . . ?
Sc3 Cl2 Sc2 79.09(4) . . ?
Sc1 Cl3 Sc3 79.73(5) . . ?
Sc2 Cl4 Sc1 72.36(3) . . ?
Sc2 Cl4 Sc3 70.45(3) . . ?
Sc1 Cl4 Sc3 69.77(3) . . ?
N1 P1 N2 98.75(16) . . ?
N1 P1 C5 113.21(18) . . ?
N2 P1 C5 112.23(18) . . ?
N1 P1 C11 114.10(18) . . ?
N2 P1 C11 111.62(18) . . ?
C5 P1 C11 106.96(19) . . ?
N1 P1 Sc1 50.63(11) . . ?
N2 P1 Sc1 48.14(11) . . ?
C5 P1 Sc1 127.64(13) . . ?
C11 P1 Sc1 125.28(14) . . ?
N3 P2 N4 98.72(17) . . ?
N3 P2 C25 112.2(2) . . ?
N4 P2 C25 112.57(19) . . ?
N3 P2 C31 113.5(2) . . ?
N4 P2 C31 111.4(2) . . ?
C25 P2 C31 108.3(2) . . ?
N3 P2 Sc2 50.44(12) . . ?
N4 P2 Sc2 48.29(11) . . ?
C25 P2 Sc2 126.70(15) . . ?
C31 P2 Sc2 124.93(16) . . ?
N5 P3 N6 99.05(15) . . ?
N5 P3 C51 113.62(17) . . ?
N6 P3 C51 111.23(16) . . ?
N5 P3 C45 112.96(17) . . ?
N6 P3 C45 113.06(17) . . ?
C51 P3 C45 106.97(17) . . ?
N5 P3 Sc3 50.78(11) . . ?
N6 P3 Sc3 48.27(11) . . ?
C51 P3 Sc3 125.72(12) . . ?
C45 P3 Sc3 127.23(13) . . ?
C1 N1 P1 128.9(3) . . ?
C1 N1 Sc1 135.6(2) . . ?
P1 N1 Sc1 94.58(15) . . ?
C17 N2 P1 129.9(3) . . ?
C17 N2 Sc1 131.9(2) . . ?
P1 N2 Sc1 96.94(15) . . ?
C21 N3 P2 129.8(3) . . ?
C21 N3 Sc2 134.5(3) . . ?
P2 N3 Sc2 94.85(16) . . ?
C37 N4 P2 130.2(3) . . ?
C37 N4 Sc2 132.4(2) . . ?
P2 N4 Sc2 96.80(15) . . ?
C41 N5 P3 129.3(2) . . ?
C41 N5 Sc3 135.0(2) . . ?
P3 N5 Sc3 94.57(14) . . ?
C57 N6 P3 130.0(3) . . ?
C57 N6 Sc3 132.0(2) . . ?
P3 N6 Sc3 96.89(14) . . ?
N1 C1 C4 108.6(3) . . ?
N1 C1 C3 107.9(3) . . ?
C4 C1 C3 110.2(4) . . ?
N1 C1 C2 113.4(3) . . ?
C4 C1 C2 109.8(4) . . ?
C3 C1 C2 106.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 117.9(4) . . ?
C6 C5 P1 125.5(3) . . ?
C10 C5 P1 116.3(3) . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C12 C11 C16 118.0(4) . . ?
C12 C11 P1 125.8(3) . . ?
C16 C11 P1 116.1(3) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
N2 C17 C18 106.9(3) . . ?
N2 C17 C20 112.0(3) . . ?
C18 C17 C20 109.6(4) . . ?
N2 C17 C19 109.9(3) . . ?
C18 C17 C19 108.9(4) . . ?
C20 C17 C19 109.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C23 108.9(4) . . ?
N3 C21 C22 107.5(4) . . ?
C23 C21 C22 109.0(4) . . ?
N3 C21 C24 113.3(4) . . ?
C23 C21 C24 110.2(4) . . ?
C22 C21 C24 107.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.2(4) . . ?
C26 C25 P2 116.1(3) . . ?
C30 C25 P2 124.1(4) . . ?
C25 C26 C27 122.6(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 118.5(5) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 115.8(5) . . ?
C32 C31 P2 119.0(4) . . ?
C36 C31 P2 124.2(4) . . ?
C31 C32 C33 122.6(6) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.9(5) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
N4 C37 C38 107.1(3) . . ?
N4 C37 C40 112.7(3) . . ?
C38 C37 C40 109.4(4) . . ?
N4 C37 C39 109.9(3) . . ?
C38 C37 C39 107.8(4) . . ?
C40 C37 C39 109.7(4) . . ?
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 . . ?
N5 C41 C42 107.5(3) . . ?
N5 C41 C43 109.5(3) . . ?
C42 C41 C43 109.4(4) . . ?
N5 C41 C44 112.8(3) . . ?
C42 C41 C44 108.1(3) . . ?
C43 C41 C44 109.4(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 117.9(4) . . ?
C50 C45 P3 125.2(3) . . ?
C46 C45 P3 116.5(3) . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C45 120.7(4) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C52 C51 C56 117.7(4) . . ?
C52 C51 P3 116.5(3) . . ?
C56 C51 P3 125.1(3) . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 119.2(4) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
N6 C57 C59 110.6(3) . . ?
N6 C57 C60 112.0(3) . . ?
C59 C57 C60 109.5(3) . . ?
N6 C57 C58 106.7(3) . . ?
C59 C57 C58 109.3(3) . . ?
C60 C57 C58 108.6(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 121.4(7) . . ?
C62 C61 D61 119.3 . . ?
C66 C61 D61 119.3 . . ?
C61 C62 C63 119.6(7) . . ?
C61 C62 D62 120.2 . . ?
C63 C62 D62 120.2 . . ?
C64 C63 C62 119.8(7) . . ?
C64 C63 D63 120.1 . . ?
C62 C63 D63 120.1 . . ?
C63 C64 C65 120.2(7) . . ?
C63 C64 D64 119.9 . . ?
C65 C64 D64 119.9 . . ?
C66 C65 C64 118.9(6) . . ?
C66 C65 D65 120.6 . . ?
C64 C65 D65 120.6 . . ?
C65 C66 C61 119.8(6) . . ?
C65 C66 D66 120.1 . . ?
C61 C66 D66 120.1 . . ?
C72 C67 C68 117.6(8) . . ?
C72 C67 D67 121.2 . . ?
C68 C67 D67 121.2 . . ?
C67 C68 C69 122.0(8) . . ?
C67 C68 D68 119.0 . . ?
C69 C68 D68 119.0 . . ?
C68 C69 C70 118.1(9) . . ?
C68 C69 D69 121.0 . . ?
C70 C69 D69 121.0 . . ?
C71 C70 C69 119.5(9) . . ?
C71 C70 D70 120.3 . . ?
C69 C70 D70 120.3 . . ?
C70 C71 C72 120.8(8) . . ?
C70 C71 D71 119.6 . . ?
C72 C71 D71 119.6 . . ?
C71 C72 C67 121.9(8) . . ?
C71 C72 D72 119.0 . . ?
C67 C72 D72 119.0 . . ?
C74 C73 C78 119.7(5) . . ?
C74 C73 D73 120.2 . . ?
C78 C73 D73 120.2 . . ?
C73 C74 C75 120.0(5) . . ?
C73 C74 D74 120.0 . . ?
C75 C74 D74 120.0 . . ?
C76 C75 C74 120.2(5) . . ?
C76 C75 D75 119.9 . . ?
C74 C75 D75 119.9 . . ?
C77 C76 C75 119.7(5) . . ?
C77 C76 D76 120.1 . . ?
C75 C76 D76 120.1 . . ?
C76 C77 C78 120.2(5) . . ?
C76 C77 D77 119.9 . . ?
C78 C77 D77 119.9 . . ?
C77 C78 C73 120.1(5) . . ?
C77 C78 D78 119.9 . . ?
C73 C78 D78 119.9 . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_kh110
_database_code_depnum_ccdc_archive 'CCDC 1414807'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 bis(tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)((trimethylsilyl)methylsamarium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H67 N4 P2 Si1 Sm1'
_chemical_formula_sum            'C44 H67 N4 P2 Si Sm'
_chemical_formula_weight         892.40

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'
Si Si 0.0817 0.0704 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   18.4815(7)
_cell_length_b                   10.6977(3)
_cell_length_c                   23.0704(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.641(3)
_cell_angle_gamma                90.00
_cell_volume                     4556.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16637
_cell_measurement_theta_min      1.105
_cell_measurement_theta_max      27.15

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_process_details   
;
 ?
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS-II
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31218
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.73
_reflns_number_total             9656
_reflns_number_gt                5705
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0306P)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         9656
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_restrained_S_all      0.761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0864(2) 0.6489(4) 0.12484(17) 0.0479(10) Uani 1 1 d . . .
C2 C -0.1100(3) 0.7608(4) 0.0874(2) 0.0640(13) Uani 1 1 d . . .
H2A H -0.1139 0.8350 0.1119 0.096 Uiso 1 1 calc R . .
H2B H -0.1571 0.7431 0.0679 0.096 Uiso 1 1 calc R . .
H2C H -0.0741 0.7759 0.0582 0.096 Uiso 1 1 calc R . .
C3 C -0.0829(3) 0.5349(5) 0.0854(2) 0.0670(14) Uani 1 1 d . . .
H3A H -0.0483 0.5506 0.0552 0.100 Uiso 1 1 calc R . .
H3B H -0.1310 0.5189 0.0672 0.100 Uiso 1 1 calc R . .
H3C H -0.0671 0.4620 0.1084 0.100 Uiso 1 1 calc R . .
C4 C -0.1439(2) 0.6253(5) 0.16927(19) 0.0613(12) Uani 1 1 d . . .
H4A H -0.1304 0.5516 0.1926 0.092 Uiso 1 1 calc R . .
H4B H -0.1909 0.6109 0.1489 0.092 Uiso 1 1 calc R . .
H4C H -0.1472 0.6983 0.1947 0.092 Uiso 1 1 calc R . .
C5 C 0.0972(2) 0.5178(4) 0.11760(17) 0.0459(10) Uani 1 1 d . . .
C6 C 0.0703(2) 0.4170(4) 0.14868(18) 0.0498(10) Uani 1 1 d . . .
H6 H 0.0330 0.4305 0.1750 0.060 Uiso 1 1 calc R . .
C7 C 0.0975(2) 0.2977(4) 0.14150(19) 0.0574(11) Uani 1 1 d . . .
H7 H 0.0788 0.2301 0.1629 0.069 Uiso 1 1 calc R . .
C8 C 0.1516(2) 0.2765(5) 0.1034(2) 0.0610(12) Uani 1 1 d . . .
H8 H 0.1704 0.1947 0.0987 0.073 Uiso 1 1 calc R . .
C9 C 0.1782(2) 0.3757(5) 0.0720(2) 0.0592(12) Uani 1 1 d . . .
H9 H 0.2148 0.3615 0.0451 0.071 Uiso 1 1 calc R . .
C10 C 0.1519(2) 0.4949(4) 0.07967(18) 0.0534(11) Uani 1 1 d . . .
H10 H 0.1714 0.5624 0.0587 0.064 Uiso 1 1 calc R . .
C11 C 0.0735(2) 0.7643(4) 0.07014(17) 0.0466(10) Uani 1 1 d . . .
C12 C 0.0847(2) 0.8934(4) 0.07551(18) 0.0501(11) Uani 1 1 d . . .
H12 H 0.0884 0.9302 0.1130 0.060 Uiso 1 1 calc R . .
C13 C 0.0906(2) 0.9681(4) 0.02695(19) 0.0574(12) Uani 1 1 d . . .
H13 H 0.0989 1.0553 0.0313 0.069 Uiso 1 1 calc R . .
C14 C 0.0843(3) 0.9161(5) -0.02780(19) 0.0624(13) Uani 1 1 d . . .
H14 H 0.0897 0.9671 -0.0610 0.075 Uiso 1 1 calc R . .
C15 C 0.0704(2) 0.7902(5) -0.03422(18) 0.0626(12) Uani 1 1 d . . .
H15 H 0.0643 0.7550 -0.0719 0.075 Uiso 1 1 calc R . .
C16 C 0.0652(2) 0.7149(5) 0.01438(17) 0.0570(11) Uani 1 1 d . . .
H16 H 0.0559 0.6281 0.0095 0.068 Uiso 1 1 calc R . .
C17 C 0.1865(2) 0.7347(4) 0.20562(17) 0.0461(10) Uani 1 1 d . . .
C18 C 0.2321(2) 0.7829(5) 0.15689(18) 0.0590(11) Uani 1 1 d . . .
H18A H 0.2247 0.7291 0.1227 0.089 Uiso 1 1 calc R . .
H18B H 0.2833 0.7819 0.1697 0.089 Uiso 1 1 calc R . .
H18C H 0.2174 0.8686 0.1469 0.089 Uiso 1 1 calc R . .
C19 C 0.2131(2) 0.6036(4) 0.22409(19) 0.0543(11) Uani 1 1 d . . .
H19A H 0.1825 0.5709 0.2542 0.081 Uiso 1 1 calc R . .
H19B H 0.2634 0.6089 0.2394 0.081 Uiso 1 1 calc R . .
H19C H 0.2105 0.5477 0.1904 0.081 Uiso 1 1 calc R . .
C20 C 0.1966(2) 0.8191(4) 0.25793(19) 0.0567(12) Uani 1 1 d . . .
H20A H 0.1804 0.9038 0.2476 0.085 Uiso 1 1 calc R . .
H20B H 0.2480 0.8211 0.2706 0.085 Uiso 1 1 calc R . .
H20C H 0.1681 0.7872 0.2895 0.085 Uiso 1 1 calc R . .
C21 C 0.0697(2) 0.9898(4) 0.37195(17) 0.0456(10) Uani 1 1 d . . .
C22 C 0.0677(2) 1.0853(4) 0.32247(18) 0.0520(11) Uani 1 1 d . . .
H22A H 0.0971 1.0548 0.2911 0.078 Uiso 1 1 calc R . .
H22B H 0.0872 1.1652 0.3369 0.078 Uiso 1 1 calc R . .
H22C H 0.0176 1.0969 0.3077 0.078 Uiso 1 1 calc R . .
C23 C 0.1481(2) 0.9765(4) 0.39466(17) 0.0505(11) Uani 1 1 d . . .
H23A H 0.1503 0.9197 0.4280 0.076 Uiso 1 1 calc R . .
H23B H 0.1670 1.0586 0.4066 0.076 Uiso 1 1 calc R . .
H23C H 0.1773 0.9425 0.3640 0.076 Uiso 1 1 calc R . .
C24 C 0.0244(2) 1.0422(4) 0.42059(19) 0.0566(12) Uani 1 1 d . . .
H24A H -0.0259 1.0524 0.4062 0.085 Uiso 1 1 calc R . .
H24B H 0.0440 1.1234 0.4331 0.085 Uiso 1 1 calc R . .
H24C H 0.0263 0.9841 0.4535 0.085 Uiso 1 1 calc R . .
C25 C 0.0889(2) 0.6983(4) 0.43532(16) 0.0457(9) Uani 1 1 d . . .
C26 C 0.0948(2) 0.7366(4) 0.49330(16) 0.0504(11) Uani 1 1 d . . .
H26 H 0.0584 0.7884 0.5084 0.061 Uiso 1 1 calc R . .
C27 C 0.1536(2) 0.6997(5) 0.52902(18) 0.0586(12) Uani 1 1 d . . .
H27 H 0.1570 0.7265 0.5683 0.070 Uiso 1 1 calc R . .
C28 C 0.2065(3) 0.6249(4) 0.5080(2) 0.0583(12) Uani 1 1 d . . .
H28 H 0.2459 0.5983 0.5329 0.070 Uiso 1 1 calc R . .
C29 C 0.2027(2) 0.5881(4) 0.45035(19) 0.0537(11) Uani 1 1 d . . .
H29 H 0.2398 0.5375 0.4355 0.064 Uiso 1 1 calc R . .
C30 C 0.1448(2) 0.6250(4) 0.41451(18) 0.0483(10) Uani 1 1 d . . .
H30 H 0.1429 0.6002 0.3749 0.058 Uiso 1 1 calc R . .
C31 C -0.0642(2) 0.7702(4) 0.42459(16) 0.0444(10) Uani 1 1 d . . .
C32 C -0.1190(2) 0.8430(4) 0.39869(19) 0.0507(11) Uani 1 1 d . . .
H32 H -0.1096 0.8880 0.3643 0.061 Uiso 1 1 calc R . .
C33 C -0.1867(2) 0.8518(4) 0.42155(19) 0.0572(12) Uani 1 1 d . . .
H33 H -0.2232 0.9026 0.4032 0.069 Uiso 1 1 calc R . .
C34 C -0.2009(2) 0.7858(5) 0.47145(19) 0.0599(11) Uani 1 1 d . . .
H34 H -0.2476 0.7900 0.4870 0.072 Uiso 1 1 calc R . .
C35 C -0.1477(2) 0.7146(5) 0.49842(18) 0.0561(11) Uani 1 1 d . . .
H35 H -0.1572 0.6714 0.5333 0.067 Uiso 1 1 calc R . .
C36 C -0.0799(2) 0.7050(4) 0.47505(17) 0.0493(10) Uani 1 1 d . . .
H36 H -0.0438 0.6536 0.4936 0.059 Uiso 1 1 calc R . .
C37 C -0.0311(2) 0.5226(4) 0.33738(17) 0.0466(10) Uani 1 1 d . . .
C38 C -0.0082(2) 0.4511(4) 0.28411(18) 0.0517(11) Uani 1 1 d . . .
H38A H -0.0269 0.4939 0.2490 0.078 Uiso 1 1 calc R . .
H38B H -0.0279 0.3660 0.2850 0.078 Uiso 1 1 calc R . .
H38C H 0.0447 0.4474 0.2842 0.078 Uiso 1 1 calc R . .
C39 C -0.1140(2) 0.5293(4) 0.33698(18) 0.0527(11) Uani 1 1 d . . .
H39A H -0.1289 0.5667 0.3734 0.079 Uiso 1 1 calc R . .
H39B H -0.1342 0.4449 0.3331 0.079 Uiso 1 1 calc R . .
H39C H -0.1319 0.5807 0.3042 0.079 Uiso 1 1 calc R . .
C40 C -0.0034(2) 0.4491(4) 0.39084(17) 0.0532(11) Uani 1 1 d . . .
H40A H 0.0493 0.4405 0.3903 0.080 Uiso 1 1 calc R . .
H40B H -0.0258 0.3661 0.3905 0.080 Uiso 1 1 calc R . .
H40C H -0.0161 0.4939 0.4260 0.080 Uiso 1 1 calc R . .
C41 C -0.0551(3) 0.9746(4) 0.2137(2) 0.0640(13) Uani 1 1 d . . .
H41A H -0.0199 1.0433 0.2205 0.077 Uiso 1 1 calc R . .
H41B H -0.0582 0.9624 0.1711 0.077 Uiso 1 1 calc R . .
C42 C -0.1816(3) 1.1534(6) 0.1715(3) 0.100(2) Uani 1 1 d . . .
H42A H -0.1474 1.2212 0.1647 0.150 Uiso 1 1 calc R . .
H42B H -0.2273 1.1885 0.1841 0.150 Uiso 1 1 calc R . .
H42C H -0.1907 1.1063 0.1354 0.150 Uiso 1 1 calc R . .
C43 C -0.2125(3) 0.9225(5) 0.2388(2) 0.0800(16) Uani 1 1 d . . .
H43A H -0.2228 0.8797 0.2018 0.120 Uiso 1 1 calc R . .
H43B H -0.2570 0.9611 0.2519 0.120 Uiso 1 1 calc R . .
H43C H -0.1943 0.8620 0.2678 0.120 Uiso 1 1 calc R . .
C44 C -0.1404(2) 1.1380(4) 0.2981(2) 0.0621(12) Uani 1 1 d . . .
H44A H -0.1260 1.0830 0.3306 0.093 Uiso 1 1 calc R . .
H44B H -0.1887 1.1723 0.3041 0.093 Uiso 1 1 calc R . .
H44C H -0.1055 1.2065 0.2958 0.093 Uiso 1 1 calc R . .
N1 N -0.01694(17) 0.6730(3) 0.15855(13) 0.0408(8) Uani 1 1 d . . .
N2 N 0.10731(16) 0.7353(3) 0.19027(12) 0.0410(8) Uani 1 1 d . . .
N3 N 0.03916(17) 0.8709(3) 0.34783(13) 0.0416(8) Uani 1 1 d . . .
N4 N 0.00123(17) 0.6501(3) 0.33244(13) 0.0430(8) Uani 1 1 d . . .
Si04 Si -0.14247(8) 1.04658(13) 0.22896(6) 0.0610(3) Uani 1 1 d . . .
P1 P 0.06358(6) 0.67353(10) 0.13593(4) 0.0436(3) Uani 1 1 d . . .
P2 P 0.01719(6) 0.74912(9) 0.38384(4) 0.0430(3) Uani 1 1 d . . .
Sm1 Sm 0.010962(11) 0.78760(2) 0.250118(9) 0.04107(6) Uani 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
C1 N1 1.491(5) . ?
C1 C3 1.526(6) . ?
C1 C2 1.528(6) . ?
C1 C4 1.532(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.388(5) . ?
C5 C6 1.399(6) . ?
C5 P1 1.834(4) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.393(6) . ?
C11 C12 1.401(6) . ?
C11 P1 1.818(4) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N2 1.489(5) . ?
C17 C20 1.512(5) . ?
C17 C18 1.525(5) . ?
C17 C19 1.540(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N3 1.489(5) . ?
C21 C23 1.524(6) . ?
C21 C22 1.531(6) . ?
C21 C24 1.536(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(5) . ?
C25 C30 1.400(6) . ?
C25 P2 1.821(4) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.391(6) . ?
C31 C36 1.399(5) . ?
C31 P2 1.824(4) . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N4 1.496(5) . ?
C37 C38 1.523(5) . ?
C37 C40 1.530(6) . ?
C37 C39 1.534(6) . ?
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 . ?
C41 Si04 1.837(5) . ?
C41 Sm1 2.471(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Si04 1.871(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si04 1.875(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si04 1.870(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 P1 1.600(3) . ?
N1 Sm1 2.476(3) . ?
N2 P1 1.603(3) . ?
N2 Sm1 2.370(3) . ?
N3 P2 1.607(3) . ?
N3 Sm1 2.457(3) . ?
N4 P2 1.607(3) . ?
N4 Sm1 2.415(3) . ?
P1 Sm1 3.1001(10) . ?
P2 Sm1 3.1091(10) . ?

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 C1 C3 113.0(3) . . ?
N1 C1 C2 112.1(3) . . ?
C3 C1 C2 107.9(4) . . ?
N1 C1 C4 106.7(3) . . ?
C3 C1 C4 108.5(4) . . ?
C2 C1 C4 108.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.2(4) . . ?
C10 C5 P1 124.7(3) . . ?
C6 C5 P1 116.7(3) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C16 C11 C12 117.7(4) . . ?
C16 C11 P1 123.9(3) . . ?
C12 C11 P1 118.2(3) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N2 C17 C20 105.8(3) . . ?
N2 C17 C18 113.2(3) . . ?
C20 C17 C18 109.5(3) . . ?
N2 C17 C19 111.6(3) . . ?
C20 C17 C19 107.2(3) . . ?
C18 C17 C19 109.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C23 112.7(3) . . ?
N3 C21 C22 107.2(3) . . ?
C23 C21 C22 108.0(3) . . ?
N3 C21 C24 112.0(3) . . ?
C23 C21 C24 108.9(3) . . ?
C22 C21 C24 107.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.7(4) . . ?
C26 C25 P2 124.0(3) . . ?
C30 C25 P2 118.0(3) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 C36 117.5(4) . . ?
C32 C31 P2 116.7(3) . . ?
C36 C31 P2 125.1(3) . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N4 C37 C38 105.7(3) . . ?
N4 C37 C40 114.2(3) . . ?
C38 C37 C40 107.3(3) . . ?
N4 C37 C39 111.0(3) . . ?
C38 C37 C39 109.4(3) . . ?
C40 C37 C39 109.0(3) . . ?
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 . . ?
Si04 C41 Sm1 134.3(2) . . ?
Si04 C41 H41A 103.6 . . ?
Sm1 C41 H41A 103.6 . . ?
Si04 C41 H41B 103.6 . . ?
Sm1 C41 H41B 103.6 . . ?
H41A C41 H41B 105.3 . . ?
Si04 C42 H42A 109.5 . . ?
Si04 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si04 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si04 C43 H43A 109.5 . . ?
Si04 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si04 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si04 C44 H44A 109.5 . . ?
Si04 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si04 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 P1 128.4(3) . . ?
C1 N1 Sm1 132.1(2) . . ?
P1 N1 Sm1 96.67(14) . . ?
C17 N2 P1 129.7(2) . . ?
C17 N2 Sm1 128.2(2) . . ?
P1 N2 Sm1 100.82(14) . . ?
C21 N3 P2 126.9(3) . . ?
C21 N3 Sm1 135.5(2) . . ?
P2 N3 Sm1 97.61(14) . . ?
C37 N4 P2 127.2(3) . . ?
C37 N4 Sm1 131.3(2) . . ?
P2 N4 Sm1 99.28(15) . . ?
C41 Si04 C44 113.5(2) . . ?
C41 Si04 C42 115.7(2) . . ?
C44 Si04 C42 106.1(3) . . ?
C41 Si04 C43 110.1(2) . . ?
C44 Si04 C43 104.7(2) . . ?
C42 Si04 C43 105.7(3) . . ?
N1 P1 N2 100.93(16) . . ?
N1 P1 C11 113.89(18) . . ?
N2 P1 C11 111.49(18) . . ?
N1 P1 C5 113.71(18) . . ?
N2 P1 C5 113.02(18) . . ?
C11 P1 C5 104.15(19) . . ?
N1 P1 Sm1 52.50(11) . . ?
N2 P1 Sm1 48.67(10) . . ?
C11 P1 Sm1 123.13(13) . . ?
C5 P1 Sm1 132.56(13) . . ?
N4 P2 N3 101.23(16) . . ?
N4 P2 C25 112.83(18) . . ?
N3 P2 C25 112.69(18) . . ?
N4 P2 C31 109.52(18) . . ?
N3 P2 C31 113.60(18) . . ?
C25 P2 C31 107.02(18) . . ?
N4 P2 Sm1 50.05(12) . . ?
N3 P2 Sm1 51.57(11) . . ?
C25 P2 Sm1 132.80(12) . . ?
C31 P2 Sm1 120.10(13) . . ?
N2 Sm1 N4 113.55(11) . . ?
N2 Sm1 N3 119.13(10) . . ?
N4 Sm1 N3 61.29(11) . . ?
N2 Sm1 C41 111.45(13) . . ?
N4 Sm1 C41 134.99(13) . . ?
N3 Sm1 C41 95.70(13) . . ?
N2 Sm1 N1 61.23(10) . . ?
N4 Sm1 N1 110.44(10) . . ?
N3 Sm1 N1 171.55(10) . . ?
C41 Sm1 N1 91.74(12) . . ?
N2 Sm1 P1 30.52(7) . . ?
N4 Sm1 P1 117.78(8) . . ?
N3 Sm1 P1 149.39(8) . . ?
C41 Sm1 P1 101.48(10) . . ?
N1 Sm1 P1 30.83(7) . . ?
N2 Sm1 P2 123.53(8) . . ?
N4 Sm1 P2 30.67(8) . . ?
N3 Sm1 P2 30.82(7) . . ?
C41 Sm1 P2 116.10(10) . . ?
N1 Sm1 P2 141.05(7) . . ?
P1 Sm1 P2 142.40(3) . . ?

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
C10 C5 C6 C7 -0.2(6) . . . . ?
P1 C5 C6 C7 -174.1(3) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C7 C8 C9 C10 1.3(7) . . . . ?
C8 C9 C10 C5 -1.6(7) . . . . ?
C6 C5 C10 C9 1.1(6) . . . . ?
P1 C5 C10 C9 174.4(3) . . . . ?
C16 C11 C12 C13 -2.8(6) . . . . ?
P1 C11 C12 C13 -178.1(3) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C15 1.7(7) . . . . ?
C13 C14 C15 C16 -2.4(7) . . . . ?
C14 C15 C16 C11 0.4(7) . . . . ?
C12 C11 C16 C15 2.1(6) . . . . ?
P1 C11 C16 C15 177.2(3) . . . . ?
C30 C25 C26 C27 -1.7(6) . . . . ?
P2 C25 C26 C27 -176.1(3) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C29 C30 C25 -0.8(6) . . . . ?
C26 C25 C30 C29 2.2(6) . . . . ?
P2 C25 C30 C29 176.9(3) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
P2 C31 C32 C33 171.1(3) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C36 -1.9(7) . . . . ?
C34 C35 C36 C31 1.6(7) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
P2 C31 C36 C35 -170.8(3) . . . . ?
C3 C1 N1 P1 46.2(5) . . . . ?
C2 C1 N1 P1 -76.0(4) . . . . ?
C4 C1 N1 P1 165.2(3) . . . . ?
C3 C1 N1 Sm1 -157.4(3) . . . . ?
C2 C1 N1 Sm1 80.4(4) . . . . ?
C4 C1 N1 Sm1 -38.3(5) . . . . ?
C20 C17 N2 P1 174.2(3) . . . . ?
C18 C17 N2 P1 54.3(5) . . . . ?
C19 C17 N2 P1 -69.5(4) . . . . ?
C20 C17 N2 Sm1 -21.2(4) . . . . ?
C18 C17 N2 Sm1 -141.1(3) . . . . ?
C19 C17 N2 Sm1 95.1(3) . . . . ?
C23 C21 N3 P2 72.1(4) . . . . ?
C22 C21 N3 P2 -169.2(3) . . . . ?
C24 C21 N3 P2 -51.1(5) . . . . ?
C23 C21 N3 Sm1 -104.7(4) . . . . ?
C22 C21 N3 Sm1 14.0(5) . . . . ?
C24 C21 N3 Sm1 132.1(3) . . . . ?
C38 C37 N4 P2 -158.7(3) . . . . ?
C40 C37 N4 P2 -41.0(5) . . . . ?
C39 C37 N4 P2 82.7(4) . . . . ?
C38 C37 N4 Sm1 41.7(4) . . . . ?
C40 C37 N4 Sm1 159.4(3) . . . . ?
C39 C37 N4 Sm1 -76.8(4) . . . . ?
Sm1 C41 Si04 C44 78.0(4) . . . . ?
Sm1 C41 Si04 C42 -158.9(3) . . . . ?
Sm1 C41 Si04 C43 -39.1(4) . . . . ?
C1 N1 P1 N2 167.8(3) . . . . ?
Sm1 N1 P1 N2 5.13(16) . . . . ?
C1 N1 P1 C11 48.2(4) . . . . ?
Sm1 N1 P1 C11 -114.44(17) . . . . ?
C1 N1 P1 C5 -70.9(4) . . . . ?
Sm1 N1 P1 C5 126.45(16) . . . . ?
C1 N1 P1 Sm1 162.6(4) . . . . ?
C17 N2 P1 N1 162.3(3) . . . . ?
Sm1 N2 P1 N1 -5.42(17) . . . . ?
C17 N2 P1 C11 -76.4(4) . . . . ?
Sm1 N2 P1 C11 115.85(17) . . . . ?
C17 N2 P1 C5 40.5(4) . . . . ?
Sm1 N2 P1 C5 -127.23(16) . . . . ?
C17 N2 P1 Sm1 167.8(4) . . . . ?
C16 C11 P1 N1 -90.8(4) . . . . ?
C12 C11 P1 N1 84.3(4) . . . . ?
C16 C11 P1 N2 155.8(3) . . . . ?
C12 C11 P1 N2 -29.1(4) . . . . ?
C16 C11 P1 C5 33.6(4) . . . . ?
C12 C11 P1 C5 -151.3(3) . . . . ?
C16 C11 P1 Sm1 -150.4(3) . . . . ?
C12 C11 P1 Sm1 24.7(4) . . . . ?
C10 C5 P1 N1 156.6(3) . . . . ?
C6 C5 P1 N1 -29.9(4) . . . . ?
C10 C5 P1 N2 -89.1(4) . . . . ?
C6 C5 P1 N2 84.4(4) . . . . ?
C10 C5 P1 C11 32.1(4) . . . . ?
C6 C5 P1 C11 -154.5(3) . . . . ?
C10 C5 P1 Sm1 -143.3(3) . . . . ?
C6 C5 P1 Sm1 30.1(4) . . . . ?
C37 N4 P2 N3 -171.4(3) . . . . ?
Sm1 N4 P2 N3 -6.83(18) . . . . ?
C37 N4 P2 C25 67.9(4) . . . . ?
Sm1 N4 P2 C25 -127.51(15) . . . . ?
C37 N4 P2 C31 -51.2(4) . . . . ?
Sm1 N4 P2 C31 113.40(17) . . . . ?
C37 N4 P2 Sm1 -164.6(4) . . . . ?
C21 N3 P2 N4 -171.1(3) . . . . ?
Sm1 N3 P2 N4 6.69(17) . . . . ?
C21 N3 P2 C25 -50.3(4) . . . . ?
Sm1 N3 P2 C25 127.47(16) . . . . ?
C21 N3 P2 C31 71.6(4) . . . . ?
Sm1 N3 P2 C31 -110.61(16) . . . . ?
C21 N3 P2 Sm1 -177.8(4) . . . . ?
C26 C25 P2 N4 -153.8(3) . . . . ?
C30 C25 P2 N4 31.8(4) . . . . ?
C26 C25 P2 N3 92.3(4) . . . . ?
C30 C25 P2 N3 -82.1(4) . . . . ?
C26 C25 P2 C31 -33.3(4) . . . . ?
C30 C25 P2 C31 152.4(3) . . . . ?
C26 C25 P2 Sm1 150.2(3) . . . . ?
C30 C25 P2 Sm1 -24.1(4) . . . . ?
C32 C31 P2 N4 -76.0(4) . . . . ?
C36 C31 P2 N4 94.1(4) . . . . ?
C32 C31 P2 N3 36.3(4) . . . . ?
C36 C31 P2 N3 -153.5(3) . . . . ?
C32 C31 P2 C25 161.4(3) . . . . ?
C36 C31 P2 C25 -28.5(4) . . . . ?
C32 C31 P2 Sm1 -21.6(4) . . . . ?
C36 C31 P2 Sm1 148.5(3) . . . . ?
C17 N2 Sm1 N4 -62.8(3) . . . . ?
P1 N2 Sm1 N4 105.18(15) . . . . ?
C17 N2 Sm1 N3 6.3(3) . . . . ?
P1 N2 Sm1 N3 174.27(13) . . . . ?
C17 N2 Sm1 C41 116.2(3) . . . . ?
P1 N2 Sm1 C41 -75.79(18) . . . . ?
C17 N2 Sm1 N1 -164.1(3) . . . . ?
P1 N2 Sm1 N1 3.92(13) . . . . ?
C17 N2 Sm1 P1 -168.0(4) . . . . ?
C17 N2 Sm1 P2 -29.6(3) . . . . ?
P1 N2 Sm1 P2 138.38(11) . . . . ?
C37 N4 Sm1 N2 -79.9(3) . . . . ?
P2 N4 Sm1 N2 116.50(15) . . . . ?
C37 N4 Sm1 N3 168.6(4) . . . . ?
P2 N4 Sm1 N3 4.99(13) . . . . ?
C37 N4 Sm1 C41 101.4(3) . . . . ?
P2 N4 Sm1 C41 -62.2(2) . . . . ?
C37 N4 Sm1 N1 -13.3(3) . . . . ?
P2 N4 Sm1 N1 -176.95(13) . . . . ?
C37 N4 Sm1 P1 -46.2(3) . . . . ?
P2 N4 Sm1 P1 150.13(11) . . . . ?
C37 N4 Sm1 P2 163.6(4) . . . . ?
C21 N3 Sm1 N2 70.0(4) . . . . ?
P2 N3 Sm1 N2 -107.47(15) . . . . ?
C21 N3 Sm1 N4 172.5(4) . . . . ?
P2 N3 Sm1 N4 -4.97(13) . . . . ?
C21 N3 Sm1 C41 -48.5(4) . . . . ?
P2 N3 Sm1 C41 134.09(17) . . . . ?
C21 N3 Sm1 N1 160.0(6) . . . . ?
P2 N3 Sm1 N1 -17.4(8) . . . . ?
C21 N3 Sm1 P1 75.7(4) . . . . ?
P2 N3 Sm1 P1 -101.75(16) . . . . ?
C21 N3 Sm1 P2 177.5(4) . . . . ?
Si04 C41 Sm1 N2 165.9(3) . . . . ?
Si04 C41 Sm1 N4 -15.4(4) . . . . ?
Si04 C41 Sm1 N3 -69.8(3) . . . . ?
Si04 C41 Sm1 N1 106.2(3) . . . . ?
Si04 C41 Sm1 P1 135.7(3) . . . . ?
Si04 C41 Sm1 P2 -45.6(3) . . . . ?
C1 N1 Sm1 N2 -165.5(4) . . . . ?
P1 N1 Sm1 N2 -3.89(12) . . . . ?
C1 N1 Sm1 N4 88.1(3) . . . . ?
P1 N1 Sm1 N4 -110.26(15) . . . . ?
C1 N1 Sm1 N3 99.8(7) . . . . ?
P1 N1 Sm1 N3 -98.6(7) . . . . ?
C1 N1 Sm1 C41 -51.9(3) . . . . ?
P1 N1 Sm1 C41 109.73(17) . . . . ?
C1 N1 Sm1 P1 -161.6(4) . . . . ?
C1 N1 Sm1 P2 85.7(3) . . . . ?
P1 N1 Sm1 P2 -112.73(13) . . . . ?
N1 P1 Sm1 N2 173.3(2) . . . . ?
C11 P1 Sm1 N2 -90.5(2) . . . . ?
C5 P1 Sm1 N2 84.2(2) . . . . ?
N1 P1 Sm1 N4 83.54(17) . . . . ?
N2 P1 Sm1 N4 -89.74(18) . . . . ?
C11 P1 Sm1 N4 179.77(18) . . . . ?
C5 P1 Sm1 N4 -5.5(2) . . . . ?
N1 P1 Sm1 N3 163.4(2) . . . . ?
N2 P1 Sm1 N3 -9.9(2) . . . . ?
C11 P1 Sm1 N3 -100.3(2) . . . . ?
C5 P1 Sm1 N3 74.4(2) . . . . ?
N1 P1 Sm1 C41 -73.75(18) . . . . ?
N2 P1 Sm1 C41 112.97(19) . . . . ?
C11 P1 Sm1 C41 22.5(2) . . . . ?
C5 P1 Sm1 C41 -162.8(2) . . . . ?
N2 P1 Sm1 N1 -173.3(2) . . . . ?
C11 P1 Sm1 N1 96.2(2) . . . . ?
C5 P1 Sm1 N1 -89.1(2) . . . . ?
N1 P1 Sm1 P2 108.14(15) . . . . ?
N2 P1 Sm1 P2 -65.15(16) . . . . ?
C11 P1 Sm1 P2 -155.63(16) . . . . ?
C5 P1 Sm1 P2 19.1(2) . . . . ?
N4 P2 Sm1 N2 -79.77(18) . . . . ?
N3 P2 Sm1 N2 91.66(17) . . . . ?
C25 P2 Sm1 N2 5.3(2) . . . . ?
C31 P2 Sm1 N2 -170.83(18) . . . . ?
N3 P2 Sm1 N4 171.4(2) . . . . ?
C25 P2 Sm1 N4 85.1(2) . . . . ?
C31 P2 Sm1 N4 -91.1(2) . . . . ?
N4 P2 Sm1 N3 -171.4(2) . . . . ?
C25 P2 Sm1 N3 -86.4(2) . . . . ?
C31 P2 Sm1 N3 97.5(2) . . . . ?
N4 P2 Sm1 C41 135.8(2) . . . . ?
N3 P2 Sm1 C41 -52.7(2) . . . . ?
C25 P2 Sm1 C41 -139.1(2) . . . . ?
C31 P2 Sm1 C41 44.8(2) . . . . ?
N4 P2 Sm1 N1 4.55(19) . . . . ?
N3 P2 Sm1 N1 175.99(18) . . . . ?
C25 P2 Sm1 N1 89.6(2) . . . . ?
C31 P2 Sm1 N1 -86.5(2) . . . . ?
N4 P2 Sm1 P1 -46.22(16) . . . . ?
N3 P2 Sm1 P1 125.21(15) . . . . ?
C25 P2 Sm1 P1 38.9(2) . . . . ?
C31 P2 Sm1 P1 -137.28(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.074
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_kh118
_database_code_depnum_ccdc_archive 'CCDC 1414808'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 bis(tert-butyl(N-(tert-butyl)-P,P-diphenylphosphorimidoyl)amino)((trimethylsilyl)methyl)neodymium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H67 N4 Nd1 P2 Si1'
_chemical_formula_sum            'C44 H67 N4 Nd P2 Si'
_chemical_formula_weight         886.29

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'
Si Si 0.0817 0.0704 '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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   18.4969(14)
_cell_length_b                   10.7302(5)
_cell_length_c                   23.1856(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.751(6)
_cell_angle_gamma                90.00
_cell_volume                     4596.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8416
_cell_measurement_theta_min      1.445
_cell_measurement_theta_max      24.16

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_process_details   
;
 ?
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS-2T
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14843
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7138
_reflns_number_gt                5803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0576P)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         7138
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_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
C1 C 0.58674(19) 0.3499(4) 0.37554(17) 0.0308(9) Uani 1 1 d . . .
C2 C 0.6432(2) 0.3705(5) 0.3311(2) 0.0459(11) Uani 1 1 d . . .
H2A H 0.6448 0.2977 0.3056 0.069 Uiso 1 1 calc R . .
H2B H 0.6908 0.3824 0.3508 0.069 Uiso 1 1 calc R . .
H2C H 0.6306 0.4447 0.3081 0.069 Uiso 1 1 calc R . .
C3 C 0.6100(3) 0.2380(5) 0.4134(2) 0.0474(12) Uani 1 1 d . . .
H3A H 0.5731 0.2218 0.4415 0.071 Uiso 1 1 calc R . .
H3B H 0.6563 0.2565 0.4339 0.071 Uiso 1 1 calc R . .
H3C H 0.6154 0.1643 0.3890 0.071 Uiso 1 1 calc R . .
C4 C 0.5841(2) 0.4651(5) 0.4140(2) 0.0487(12) Uani 1 1 d . . .
H4A H 0.5710 0.5381 0.3903 0.073 Uiso 1 1 calc R . .
H4B H 0.6317 0.4784 0.4335 0.073 Uiso 1 1 calc R . .
H4C H 0.5478 0.4528 0.4430 0.073 Uiso 1 1 calc R . .
C5 C 0.4265(2) 0.2358(4) 0.43088(18) 0.0320(9) Uani 1 1 d . . .
C6 C 0.4145(2) 0.1068(4) 0.42579(18) 0.0344(9) Uani 1 1 d . . .
H6 H 0.4098 0.0696 0.3886 0.041 Uiso 1 1 calc R . .
C7 C 0.4092(2) 0.0334(4) 0.47468(19) 0.0388(10) Uani 1 1 d . . .
H7 H 0.4005 -0.0535 0.4708 0.047 Uiso 1 1 calc R . .
C8 C 0.4168(2) 0.0861(4) 0.5287(2) 0.0451(11) Uani 1 1 d . . .
H8 H 0.4127 0.0353 0.5620 0.054 Uiso 1 1 calc R . .
C9 C 0.4302(3) 0.2120(4) 0.5351(2) 0.0457(11) Uani 1 1 d . . .
H9 H 0.4359 0.2477 0.5725 0.055 Uiso 1 1 calc R . .
C10 C 0.4352(2) 0.2865(4) 0.48612(18) 0.0398(10) Uani 1 1 d . . .
H10 H 0.4448 0.3731 0.4905 0.048 Uiso 1 1 calc R . .
C11 C 0.40307(19) 0.4826(4) 0.38242(16) 0.0285(8) Uani 1 1 d . . .
C12 C 0.3485(2) 0.5046(4) 0.42102(18) 0.0365(9) Uani 1 1 d . . .
H12 H 0.3293 0.4376 0.4423 0.044 Uiso 1 1 calc R . .
C13 C 0.3223(2) 0.6256(4) 0.4280(2) 0.0402(10) Uani 1 1 d . . .
H13 H 0.2859 0.6411 0.4546 0.048 Uiso 1 1 calc R . .
C14 C 0.3492(2) 0.7225(4) 0.3965(2) 0.0436(11) Uani 1 1 d . . .
H14 H 0.3306 0.8043 0.4010 0.052 Uiso 1 1 calc R . .
C15 C 0.4035(2) 0.7018(4) 0.3580(2) 0.0427(11) Uani 1 1 d . . .
H15 H 0.4223 0.7690 0.3367 0.051 Uiso 1 1 calc R . .
C16 C 0.4297(2) 0.5829(4) 0.35128(18) 0.0340(9) Uani 1 1 d . . .
H16 H 0.4666 0.5687 0.3249 0.041 Uiso 1 1 calc R . .
C17 C 0.31228(19) 0.2656(4) 0.29576(18) 0.0297(9) Uani 1 1 d . . .
C18 C 0.2672(2) 0.2164(4) 0.3441(2) 0.0408(10) Uani 1 1 d . . .
H18A H 0.2816 0.1305 0.3533 0.061 Uiso 1 1 calc R . .
H18B H 0.2158 0.2183 0.3316 0.061 Uiso 1 1 calc R . .
H18C H 0.2751 0.2687 0.3785 0.061 Uiso 1 1 calc R . .
C19 C 0.2861(2) 0.3951(4) 0.2768(2) 0.0363(10) Uani 1 1 d . . .
H19A H 0.2883 0.4514 0.3101 0.054 Uiso 1 1 calc R . .
H19B H 0.2361 0.3897 0.2610 0.054 Uiso 1 1 calc R . .
H19C H 0.3172 0.4272 0.2471 0.054 Uiso 1 1 calc R . .
C20 C 0.3029(2) 0.1802(4) 0.2427(2) 0.0403(11) Uani 1 1 d . . .
H20A H 0.3320 0.2121 0.2117 0.060 Uiso 1 1 calc R . .
H20B H 0.2518 0.1782 0.2294 0.060 Uiso 1 1 calc R . .
H20C H 0.3190 0.0957 0.2530 0.060 Uiso 1 1 calc R . .
C21 C 0.5305(2) 0.4769(3) 0.16246(16) 0.0282(8) Uani 1 1 d . . .
C22 C 0.6138(2) 0.4696(4) 0.16245(18) 0.0341(9) Uani 1 1 d . . .
H22A H 0.6319 0.4193 0.1953 0.051 Uiso 1 1 calc R . .
H22B H 0.6341 0.5538 0.1656 0.051 Uiso 1 1 calc R . .
H22C H 0.6281 0.4311 0.1264 0.051 Uiso 1 1 calc R . .
C23 C 0.5085(2) 0.5471(4) 0.21567(17) 0.0330(9) Uani 1 1 d . . .
H23A H 0.4557 0.5542 0.2151 0.049 Uiso 1 1 calc R . .
H23B H 0.5300 0.6306 0.2159 0.049 Uiso 1 1 calc R . .
H23C H 0.5257 0.5019 0.2504 0.049 Uiso 1 1 calc R . .
C24 C 0.5032(2) 0.5517(4) 0.10934(17) 0.0337(9) Uani 1 1 d . . .
H24A H 0.5184 0.5103 0.0742 0.051 Uiso 1 1 calc R . .
H24B H 0.5235 0.6360 0.1114 0.051 Uiso 1 1 calc R . .
H24C H 0.4503 0.5564 0.1085 0.051 Uiso 1 1 calc R . .
C25 C 0.56408(19) 0.2310(4) 0.07459(16) 0.0274(8) Uani 1 1 d . . .
C26 C 0.6191(2) 0.1559(4) 0.10073(19) 0.0350(9) Uani 1 1 d . . .
H26 H 0.6095 0.1098 0.1345 0.042 Uiso 1 1 calc R . .
C27 C 0.6865(2) 0.1483(4) 0.0781(2) 0.0420(11) Uani 1 1 d . . .
H27 H 0.7229 0.0975 0.0964 0.050 Uiso 1 1 calc R . .
C28 C 0.7014(2) 0.2143(4) 0.0288(2) 0.0444(11) Uani 1 1 d . . .
H28 H 0.7481 0.2097 0.0136 0.053 Uiso 1 1 calc R . .
C29 C 0.6483(2) 0.2869(4) 0.00183(19) 0.0376(9) Uani 1 1 d . . .
H29 H 0.6581 0.3309 -0.0325 0.045 Uiso 1 1 calc R . .
C30 C 0.5797(2) 0.2960(4) 0.02489(17) 0.0325(9) Uani 1 1 d . . .
H30 H 0.5437 0.3470 0.0064 0.039 Uiso 1 1 calc R . .
C31 C 0.41053(19) 0.3026(4) 0.06405(17) 0.0297(8) Uani 1 1 d . . .
C32 C 0.35484(19) 0.3744(4) 0.08528(18) 0.0315(9) Uani 1 1 d . . .
H32 H 0.3567 0.3979 0.1248 0.038 Uiso 1 1 calc R . .
C33 C 0.2967(2) 0.4118(4) 0.0491(2) 0.0390(10) Uani 1 1 d . . .
H33 H 0.2596 0.4623 0.0638 0.047 Uiso 1 1 calc R . .
C34 C 0.2929(2) 0.3753(4) -0.0086(2) 0.0415(11) Uani 1 1 d . . .
H34 H 0.2533 0.4013 -0.0333 0.050 Uiso 1 1 calc R . .
C35 C 0.3463(2) 0.3017(4) -0.02964(19) 0.0423(11) Uani 1 1 d . . .
H35 H 0.3430 0.2759 -0.0689 0.051 Uiso 1 1 calc R . .
C36 C 0.4054(2) 0.2645(4) 0.00599(17) 0.0354(9) Uani 1 1 d . . .
H36 H 0.4421 0.2136 -0.0090 0.042 Uiso 1 1 calc R . .
C37 C 0.43010(19) 0.0103(4) 0.12686(17) 0.0305(8) Uani 1 1 d . . .
C38 C 0.4320(2) -0.0837(4) 0.1762(2) 0.0353(9) Uani 1 1 d . . .
H38A H 0.4820 -0.0946 0.1913 0.053 Uiso 1 1 calc R . .
H38B H 0.4129 -0.1638 0.1621 0.053 Uiso 1 1 calc R . .
H38C H 0.4023 -0.0531 0.2071 0.053 Uiso 1 1 calc R . .
C39 C 0.3506(2) 0.0259(4) 0.10459(18) 0.0330(9) Uani 1 1 d . . .
H39A H 0.3231 0.0680 0.1341 0.049 Uiso 1 1 calc R . .
H39B H 0.3293 -0.0562 0.0964 0.049 Uiso 1 1 calc R . .
H39C H 0.3487 0.0760 0.0692 0.049 Uiso 1 1 calc R . .
C40 C 0.4746(2) -0.0410(4) 0.0782(2) 0.0400(10) Uani 1 1 d . . .
H40A H 0.4722 0.0172 0.0456 0.060 Uiso 1 1 calc R . .
H40B H 0.4550 -0.1220 0.0656 0.060 Uiso 1 1 calc R . .
H40C H 0.5251 -0.0512 0.0922 0.060 Uiso 1 1 calc R . .
C41 C 0.5556(2) 0.0210(4) 0.2871(2) 0.0460(12) Uani 1 1 d . . .
H41A H 0.5592 0.0333 0.3294 0.055 Uiso 1 1 calc R . .
H41B H 0.5204 -0.0476 0.2805 0.055 Uiso 1 1 calc R . .
C42 C 0.6836(3) -0.1565(6) 0.3273(3) 0.0737(18) Uani 1 1 d . . .
H42A H 0.6931 -0.1101 0.3633 0.111 Uiso 1 1 calc R . .
H42B H 0.7291 -0.1907 0.3141 0.111 Uiso 1 1 calc R . .
H42C H 0.6499 -0.2248 0.3341 0.111 Uiso 1 1 calc R . .
C43 C 0.6399(2) -0.1396(4) 0.2012(2) 0.0445(11) Uani 1 1 d . . .
H43A H 0.6018 -0.2031 0.2021 0.067 Uiso 1 1 calc R . .
H43B H 0.6867 -0.1800 0.1966 0.067 Uiso 1 1 calc R . .
H43C H 0.6295 -0.0827 0.1688 0.067 Uiso 1 1 calc R . .
C44 C 0.7131(3) 0.0751(5) 0.2605(2) 0.0556(13) Uani 1 1 d . . .
H44A H 0.6953 0.1340 0.2308 0.083 Uiso 1 1 calc R . .
H44B H 0.7580 0.0364 0.2485 0.083 Uiso 1 1 calc R . .
H44C H 0.7227 0.1197 0.2970 0.083 Uiso 1 1 calc R . .
N1 N 0.51692(16) 0.3251(3) 0.34236(14) 0.0275(7) Uani 1 1 d . . .
N2 N 0.39199(15) 0.2642(3) 0.31063(13) 0.0253(7) Uani 1 1 d . . .
N3 N 0.49914(15) 0.3500(3) 0.16659(13) 0.0252(7) Uani 1 1 d . . .
N4 N 0.46041(15) 0.1296(3) 0.15114(12) 0.0241(6) Uani 1 1 d . . .
Si1 Si 0.64284(6) -0.04933(12) 0.27074(5) 0.0400(3) Uani 1 1 d . . .
P1 P 0.43604(5) 0.32625(9) 0.36489(4) 0.0248(2) Uani 1 1 d . . .
P2 P 0.48269(5) 0.25089(9) 0.11554(4) 0.0250(2) Uani 1 1 d . . .
Nd1 Nd 0.488916(9) 0.210790(17) 0.249983(8) 0.02256(8) Uani 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
C1 N1 1.495(4) . ?
C1 C2 1.519(6) . ?
C1 C4 1.527(6) . ?
C1 C3 1.537(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.394(6) . ?
C5 C6 1.406(6) . ?
C5 P1 1.828(4) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.399(6) . ?
C11 C12 1.401(6) . ?
C11 P1 1.838(4) . ?
C12 C13 1.397(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N2 1.498(4) . ?
C17 C18 1.523(6) . ?
C17 C19 1.529(5) . ?
C17 C20 1.538(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N3 1.486(5) . ?
C21 C23 1.518(6) . ?
C21 C24 1.535(5) . ?
C21 C22 1.541(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.389(6) . ?
C25 C26 1.412(5) . ?
C25 P2 1.831(4) . ?
C26 C27 1.379(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.402(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(6) . ?
C31 C36 1.406(6) . ?
C31 P2 1.834(3) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N4 1.497(5) . ?
C37 C38 1.525(6) . ?
C37 C40 1.531(6) . ?
C37 C39 1.545(5) . ?
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 . ?
C41 Si1 1.837(5) . ?
C41 Nd1 2.511(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Si1 1.876(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si1 1.879(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si1 1.887(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 P1 1.608(3) . ?
N1 Nd1 2.501(3) . ?
N2 P1 1.610(3) . ?
N2 Nd1 2.400(3) . ?
N3 P2 1.609(3) . ?
N3 Nd1 2.458(3) . ?
N4 P2 1.605(3) . ?
N4 Nd1 2.484(3) . ?
P1 Nd1 3.1369(10) . ?
P2 Nd1 3.1432(10) . ?

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 C1 C2 106.4(3) . . ?
N1 C1 C4 113.2(3) . . ?
C2 C1 C4 108.7(4) . . ?
N1 C1 C3 111.5(3) . . ?
C2 C1 C3 108.6(4) . . ?
C4 C1 C3 108.3(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.2(4) . . ?
C10 C5 P1 123.4(3) . . ?
C6 C5 P1 118.3(3) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 120.9(4) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 P1 117.3(3) . . ?
C12 C11 P1 123.5(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N2 C17 C18 113.3(3) . . ?
N2 C17 C19 111.7(3) . . ?
C18 C17 C19 110.5(3) . . ?
N2 C17 C20 104.5(3) . . ?
C18 C17 C20 109.7(4) . . ?
C19 C17 C20 106.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C23 106.4(3) . . ?
N3 C21 C24 114.6(3) . . ?
C23 C21 C24 107.6(3) . . ?
N3 C21 C22 110.3(3) . . ?
C23 C21 C22 109.4(3) . . ?
C24 C21 C22 108.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.9(4) . . ?
C30 C25 P2 125.5(3) . . ?
C26 C25 P2 116.0(3) . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.7(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P2 117.7(3) . . ?
C36 C31 P2 123.3(3) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
N4 C37 C38 106.8(3) . . ?
N4 C37 C40 112.4(3) . . ?
C38 C37 C40 108.8(4) . . ?
N4 C37 C39 111.5(3) . . ?
C38 C37 C39 108.1(3) . . ?
C40 C37 C39 109.3(3) . . ?
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 . . ?
Si1 C41 Nd1 133.2(3) . . ?
Si1 C41 H41A 103.9 . . ?
Nd1 C41 H41A 103.9 . . ?
Si1 C41 H41B 103.9 . . ?
Nd1 C41 H41B 103.9 . . ?
H41A C41 H41B 105.4 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 P1 128.7(3) . . ?
C1 N1 Nd1 131.8(2) . . ?
P1 N1 Nd1 97.14(12) . . ?
C17 N2 P1 129.2(3) . . ?
C17 N2 Nd1 128.5(2) . . ?
P1 N2 Nd1 101.09(14) . . ?
C21 N3 P2 128.3(3) . . ?
C21 N3 Nd1 130.8(2) . . ?
P2 N3 Nd1 99.10(14) . . ?
C37 N4 P2 126.9(2) . . ?
C37 N4 Nd1 134.9(2) . . ?
P2 N4 Nd1 98.14(13) . . ?
C41 Si1 C42 115.8(3) . . ?
C41 Si1 C43 113.50(19) . . ?
C42 Si1 C43 106.2(3) . . ?
C41 Si1 C44 110.6(2) . . ?
C42 Si1 C44 105.4(3) . . ?
C43 Si1 C44 104.4(2) . . ?
N1 P1 N2 100.77(17) . . ?
N1 P1 C5 113.36(17) . . ?
N2 P1 C5 111.66(17) . . ?
N1 P1 C11 113.74(17) . . ?
N2 P1 C11 112.92(15) . . ?
C5 P1 C11 104.69(19) . . ?
N1 P1 Nd1 52.28(10) . . ?
N2 P1 Nd1 48.67(12) . . ?
C5 P1 Nd1 123.21(14) . . ?
C11 P1 Nd1 131.98(13) . . ?
N4 P2 N3 101.63(16) . . ?
N4 P2 C25 114.19(17) . . ?
N3 P2 C25 109.12(16) . . ?
N4 P2 C31 112.54(15) . . ?
N3 P2 C31 112.64(17) . . ?
C25 P2 C31 106.78(18) . . ?
N4 P2 Nd1 51.49(10) . . ?
N3 P2 Nd1 50.54(11) . . ?
C25 P2 Nd1 120.43(11) . . ?
C31 P2 Nd1 132.69(14) . . ?
N2 Nd1 N3 113.80(10) . . ?
N2 Nd1 N4 119.52(9) . . ?
N3 Nd1 N4 60.55(10) . . ?
N2 Nd1 N1 60.72(10) . . ?
N3 Nd1 N1 110.80(11) . . ?
N4 Nd1 N1 171.13(10) . . ?
N2 Nd1 C41 111.18(14) . . ?
N3 Nd1 C41 135.02(15) . . ?
N4 Nd1 C41 96.35(12) . . ?
N1 Nd1 C41 91.50(12) . . ?
N2 Nd1 P1 30.24(6) . . ?
N3 Nd1 P1 117.84(8) . . ?
N4 Nd1 P1 149.42(7) . . ?
N1 Nd1 P1 30.58(8) . . ?
C41 Nd1 P1 101.38(12) . . ?
N2 Nd1 P2 123.74(7) . . ?
N3 Nd1 P2 30.36(7) . . ?
N4 Nd1 P2 30.37(7) . . ?
N1 Nd1 P2 141.12(8) . . ?
C41 Nd1 P2 116.41(12) . . ?
P1 Nd1 P2 142.20(3) . . ?

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
C10 C5 C6 C7 1.9(6) . . . . ?
P1 C5 C6 C7 177.9(3) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C6 C5 C10 C9 -1.7(6) . . . . ?
P1 C5 C10 C9 -177.4(3) . . . . ?
C8 C9 C10 C5 0.4(7) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
P1 C11 C12 C13 -174.5(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C11 -0.2(6) . . . . ?
C12 C11 C16 C15 0.2(5) . . . . ?
P1 C11 C16 C15 174.4(3) . . . . ?
C30 C25 C26 C27 0.7(6) . . . . ?
P2 C25 C26 C27 -170.8(3) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 1.3(6) . . . . ?
C26 C25 C30 C29 -0.1(5) . . . . ?
P2 C25 C30 C29 170.4(3) . . . . ?
C28 C29 C30 C25 -0.9(6) . . . . ?
C36 C31 C32 C33 -2.5(6) . . . . ?
P2 C31 C32 C33 -177.0(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C32 C31 C36 C35 1.8(6) . . . . ?
P2 C31 C36 C35 176.0(3) . . . . ?
C2 C1 N1 P1 -165.3(3) . . . . ?
C4 C1 N1 P1 -46.0(5) . . . . ?
C3 C1 N1 P1 76.5(4) . . . . ?
C2 C1 N1 Nd1 36.3(5) . . . . ?
C4 C1 N1 Nd1 155.6(3) . . . . ?
C3 C1 N1 Nd1 -82.0(5) . . . . ?
C18 C17 N2 P1 -55.2(5) . . . . ?
C19 C17 N2 P1 70.3(5) . . . . ?
C20 C17 N2 P1 -174.6(3) . . . . ?
C18 C17 N2 Nd1 140.3(3) . . . . ?
C19 C17 N2 Nd1 -94.2(4) . . . . ?
C20 C17 N2 Nd1 20.9(4) . . . . ?
C23 C21 N3 P2 158.9(3) . . . . ?
C24 C21 N3 P2 40.1(5) . . . . ?
C22 C21 N3 P2 -82.6(4) . . . . ?
C23 C21 N3 Nd1 -40.1(4) . . . . ?
C24 C21 N3 Nd1 -158.9(3) . . . . ?
C22 C21 N3 Nd1 78.4(4) . . . . ?
C38 C37 N4 P2 169.1(3) . . . . ?
C40 C37 N4 P2 49.9(4) . . . . ?
C39 C37 N4 P2 -73.1(4) . . . . ?
C38 C37 N4 Nd1 -13.0(5) . . . . ?
C40 C37 N4 Nd1 -132.2(3) . . . . ?
C39 C37 N4 Nd1 104.8(3) . . . . ?
Nd1 C41 Si1 C42 159.1(3) . . . . ?
Nd1 C41 Si1 C43 -77.7(3) . . . . ?
Nd1 C41 Si1 C44 39.3(4) . . . . ?
C1 N1 P1 N2 -168.5(3) . . . . ?
Nd1 N1 P1 N2 -4.58(16) . . . . ?
C1 N1 P1 C5 -49.1(4) . . . . ?
Nd1 N1 P1 C5 114.85(16) . . . . ?
C1 N1 P1 C11 70.3(4) . . . . ?
Nd1 N1 P1 C11 -125.70(14) . . . . ?
C1 N1 P1 Nd1 -164.0(4) . . . . ?
C17 N2 P1 N1 -162.9(3) . . . . ?
Nd1 N2 P1 N1 4.83(17) . . . . ?
C17 N2 P1 C5 76.5(4) . . . . ?
Nd1 N2 P1 C5 -115.82(17) . . . . ?
C17 N2 P1 C11 -41.2(4) . . . . ?
Nd1 N2 P1 C11 126.52(17) . . . . ?
C17 N2 P1 Nd1 -167.7(4) . . . . ?
C10 C5 P1 N1 91.1(4) . . . . ?
C6 C5 P1 N1 -84.6(3) . . . . ?
C10 C5 P1 N2 -155.9(3) . . . . ?
C6 C5 P1 N2 28.4(4) . . . . ?
C10 C5 P1 C11 -33.4(4) . . . . ?
C6 C5 P1 C11 150.9(3) . . . . ?
C10 C5 P1 Nd1 150.2(3) . . . . ?
C6 C5 P1 Nd1 -25.5(4) . . . . ?
C16 C11 P1 N1 30.1(3) . . . . ?
C12 C11 P1 N1 -155.9(3) . . . . ?
C16 C11 P1 N2 -83.9(3) . . . . ?
C12 C11 P1 N2 90.0(3) . . . . ?
C16 C11 P1 C5 154.4(3) . . . . ?
C12 C11 P1 C5 -31.7(3) . . . . ?
C16 C11 P1 Nd1 -29.7(3) . . . . ?
C12 C11 P1 Nd1 144.3(2) . . . . ?
C37 N4 P2 N3 171.8(3) . . . . ?
Nd1 N4 P2 N3 -6.71(15) . . . . ?
C37 N4 P2 C25 -70.9(3) . . . . ?
Nd1 N4 P2 C25 110.62(15) . . . . ?
C37 N4 P2 C31 51.1(4) . . . . ?
Nd1 N4 P2 C31 -127.44(16) . . . . ?
C37 N4 P2 Nd1 178.5(3) . . . . ?
C21 N3 P2 N4 172.3(3) . . . . ?
Nd1 N3 P2 N4 6.80(15) . . . . ?
C21 N3 P2 C25 51.4(3) . . . . ?
Nd1 N3 P2 C25 -114.14(16) . . . . ?
C21 N3 P2 C31 -67.0(3) . . . . ?
Nd1 N3 P2 C31 127.46(15) . . . . ?
C21 N3 P2 Nd1 165.5(4) . . . . ?
C30 C25 P2 N4 153.5(3) . . . . ?
C26 C25 P2 N4 -35.8(3) . . . . ?
C30 C25 P2 N3 -93.6(3) . . . . ?
C26 C25 P2 N3 77.1(3) . . . . ?
C30 C25 P2 C31 28.4(4) . . . . ?
C26 C25 P2 C31 -160.9(3) . . . . ?
C30 C25 P2 Nd1 -148.4(3) . . . . ?
C26 C25 P2 Nd1 22.3(3) . . . . ?
C32 C31 P2 N4 81.3(3) . . . . ?
C36 C31 P2 N4 -92.9(4) . . . . ?
C32 C31 P2 N3 -32.9(4) . . . . ?
C36 C31 P2 N3 152.9(3) . . . . ?
C32 C31 P2 C25 -152.7(3) . . . . ?
C36 C31 P2 C25 33.1(4) . . . . ?
C32 C31 P2 Nd1 23.6(4) . . . . ?
C36 C31 P2 Nd1 -150.6(3) . . . . ?
C17 N2 Nd1 N3 62.9(3) . . . . ?
P1 N2 Nd1 N3 -104.90(14) . . . . ?
C17 N2 Nd1 N4 -5.5(3) . . . . ?
P1 N2 Nd1 N4 -173.32(12) . . . . ?
C17 N2 Nd1 N1 164.3(3) . . . . ?
P1 N2 Nd1 N1 -3.49(13) . . . . ?
C17 N2 Nd1 C41 -116.3(3) . . . . ?
P1 N2 Nd1 C41 75.84(18) . . . . ?
C17 N2 Nd1 P1 167.8(4) . . . . ?
C17 N2 Nd1 P2 30.0(3) . . . . ?
P1 N2 Nd1 P2 -137.82(10) . . . . ?
C21 N3 Nd1 N2 78.4(3) . . . . ?
P2 N3 Nd1 N2 -116.62(14) . . . . ?
C21 N3 Nd1 N4 -169.9(3) . . . . ?
P2 N3 Nd1 N4 -4.94(11) . . . . ?
C21 N3 Nd1 N1 12.2(3) . . . . ?
P2 N3 Nd1 N1 177.23(12) . . . . ?
C21 N3 Nd1 C41 -102.6(3) . . . . ?
P2 N3 Nd1 C41 62.4(2) . . . . ?
C21 N3 Nd1 P1 45.0(3) . . . . ?
P2 N3 Nd1 P1 -150.01(10) . . . . ?
C21 N3 Nd1 P2 -165.0(4) . . . . ?
C37 N4 Nd1 N2 -71.1(3) . . . . ?
P2 N4 Nd1 N2 107.23(14) . . . . ?
C37 N4 Nd1 N3 -173.4(3) . . . . ?
P2 N4 Nd1 N3 4.94(12) . . . . ?
C37 N4 Nd1 N1 -160.1(6) . . . . ?
P2 N4 Nd1 N1 18.2(7) . . . . ?
C37 N4 Nd1 C41 47.7(3) . . . . ?
P2 N4 Nd1 C41 -134.04(17) . . . . ?
C37 N4 Nd1 P1 -77.7(3) . . . . ?
P2 N4 Nd1 P1 100.61(16) . . . . ?
C37 N4 Nd1 P2 -178.3(4) . . . . ?
C1 N1 Nd1 N2 166.7(4) . . . . ?
P1 N1 Nd1 N2 3.46(12) . . . . ?
C1 N1 Nd1 N3 -87.0(3) . . . . ?
P1 N1 Nd1 N3 109.83(14) . . . . ?
C1 N1 Nd1 N4 -99.3(7) . . . . ?
P1 N1 Nd1 N4 97.5(6) . . . . ?
C1 N1 Nd1 C41 53.1(3) . . . . ?
P1 N1 Nd1 C41 -110.10(17) . . . . ?
C1 N1 Nd1 P1 163.2(4) . . . . ?
C1 N1 Nd1 P2 -84.7(3) . . . . ?
P1 N1 Nd1 P2 112.06(14) . . . . ?
Si1 C41 Nd1 N2 -166.0(3) . . . . ?
Si1 C41 Nd1 N3 15.0(4) . . . . ?
Si1 C41 Nd1 N4 68.9(3) . . . . ?
Si1 C41 Nd1 N1 -106.9(3) . . . . ?
Si1 C41 Nd1 P1 -136.1(3) . . . . ?
Si1 C41 Nd1 P2 45.0(3) . . . . ?
N1 P1 Nd1 N2 -174.0(2) . . . . ?
C5 P1 Nd1 N2 90.7(2) . . . . ?
C11 P1 Nd1 N2 -84.6(2) . . . . ?
N1 P1 Nd1 N3 -84.00(16) . . . . ?
N2 P1 Nd1 N3 90.00(17) . . . . ?
C5 P1 Nd1 N3 -179.33(16) . . . . ?
C11 P1 Nd1 N3 5.36(16) . . . . ?
N1 P1 Nd1 N4 -162.5(2) . . . . ?
N2 P1 Nd1 N4 11.5(2) . . . . ?
C5 P1 Nd1 N4 102.2(2) . . . . ?
C11 P1 Nd1 N4 -73.2(2) . . . . ?
N2 P1 Nd1 N1 174.0(2) . . . . ?
C5 P1 Nd1 N1 -95.3(2) . . . . ?
C11 P1 Nd1 N1 89.4(2) . . . . ?
N1 P1 Nd1 C41 73.26(18) . . . . ?
N2 P1 Nd1 C41 -112.74(19) . . . . ?
C5 P1 Nd1 C41 -22.07(18) . . . . ?
C11 P1 Nd1 C41 162.62(18) . . . . ?
N1 P1 Nd1 P2 -108.35(15) . . . . ?
N2 P1 Nd1 P2 65.65(16) . . . . ?
C5 P1 Nd1 P2 156.33(14) . . . . ?
C11 P1 Nd1 P2 -18.98(16) . . . . ?
N4 P2 Nd1 N2 -91.84(16) . . . . ?
N3 P2 Nd1 N2 79.63(17) . . . . ?
C25 P2 Nd1 N2 170.12(16) . . . . ?
C31 P2 Nd1 N2 -5.73(19) . . . . ?
N4 P2 Nd1 N3 -171.5(2) . . . . ?
C25 P2 Nd1 N3 90.5(2) . . . . ?
C31 P2 Nd1 N3 -85.4(2) . . . . ?
N3 P2 Nd1 N4 171.5(2) . . . . ?
C25 P2 Nd1 N4 -98.0(2) . . . . ?
C31 P2 Nd1 N4 86.1(2) . . . . ?
N4 P2 Nd1 N1 -175.61(17) . . . . ?
N3 P2 Nd1 N1 -4.13(18) . . . . ?
C25 P2 Nd1 N1 86.35(18) . . . . ?
C31 P2 Nd1 N1 -89.5(2) . . . . ?
N4 P2 Nd1 C41 52.92(18) . . . . ?
N3 P2 Nd1 C41 -135.61(18) . . . . ?
C25 P2 Nd1 C41 -45.12(19) . . . . ?
C31 P2 Nd1 C41 139.0(2) . . . . ?
N4 P2 Nd1 P1 -125.33(14) . . . . ?
N3 P2 Nd1 P1 46.14(15) . . . . ?
C25 P2 Nd1 P1 136.63(14) . . . . ?
C31 P2 Nd1 P1 -39.21(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.880
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.099
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       Luminescent
