# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2010


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Cui, Dongmei'
_publ_contact_author_email       dmcui@ciac.jl.cn

_publ_section_title              
;
Isoprene Polymerization with Aminopyridinato Ligands
Supported Rare-Earth Metal Complexes. The Switching
of the Regio- and Stereoselectivity.
;
loop_
_publ_author_name
Y.Yang
K.Lv
L.Wang
Y.Wang
D.Cui

# Attachment 'complexes-1a-and-3.cif.txt'

data_1a
_database_code_depnum_ccdc_archive 'CCDC 756926'
#TrackingRef 'complexes-1a-and-3.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H47 Lu N4 O P2 Si'
_chemical_formula_weight         888.84

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   18.0407(6)
_cell_length_b                   18.0407(6)
_cell_length_c                   11.0329(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3109.8(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    5799
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.84

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1350
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16705
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6693
_reflns_number_gt                6268
_reflns_threshold_expression     >2\s(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(9)
_refine_ls_number_reflns         6693
_refine_ls_number_parameters     484
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_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
Lu Lu 0.320974(16) 0.33138(3) 0.10292(6) 0.04960(10) Uani 1 1 d . . .
P1 P 0.20108(12) 0.32130(10) -0.19088(16) 0.0463(4) Uani 1 1 d . . .
P2 P 0.21272(11) 0.34506(11) 0.39327(16) 0.0454(4) Uani 1 1 d . . .
N1 N 0.2353(4) 0.1870(3) 0.0473(4) 0.0468(13) Uani 1 1 d . A .
N2 N 0.2219(4) 0.2874(3) -0.0583(5) 0.0432(13) Uani 1 1 d . A .
N3 N 0.3823(3) 0.4778(3) 0.1546(5) 0.0457(12) Uani 1 1 d . A .
N4 N 0.2689(3) 0.3775(3) 0.2600(5) 0.0433(13) Uani 1 1 d . A .
C1 C 0.2169(5) 0.1056(5) 0.0689(7) 0.058(2) Uani 1 1 d . . .
H1 H 0.2403 0.0947 0.1392 0.070 Uiso 1 1 calc R A .
C2 C 0.1665(4) 0.0386(4) -0.0054(7) 0.0529(17) Uani 1 1 d . . .
H2 H 0.1558 -0.0176 0.0113 0.064 Uiso 1 1 calc R . .
C3 C 0.1316(4) 0.0555(4) -0.1058(6) 0.0507(16) Uani 1 1 d . . .
H3 H 0.0968 0.0103 -0.1599 0.061 Uiso 1 1 calc R A .
C4 C 0.1464(4) 0.1360(4) -0.1285(7) 0.0536(18) Uani 1 1 d . A .
H4 H 0.1213 0.1467 -0.1970 0.064 Uiso 1 1 calc R . .
C5 C 0.1993(4) 0.2032(4) -0.0495(6) 0.0406(13) Uani 1 1 d . A .
C6 C 0.2809(4) 0.4357(4) -0.1912(6) 0.0445(15) Uani 1 1 d . . .
C7 C 0.2858(4) 0.4923(4) -0.0999(6) 0.0527(17) Uani 1 1 d . . .
H7 H 0.2466 0.4719 -0.0340 0.063 Uiso 1 1 calc R A .
C8 C 0.3472(4) 0.5770(4) -0.1062(7) 0.0542(18) Uani 1 1 d . . .
H8 H 0.3510 0.6145 -0.0430 0.065 Uiso 1 1 calc R . .
C9 C 0.4026(4) 0.6085(4) -0.2001(7) 0.0595(19) Uani 1 1 d . . .
H9 H 0.4451 0.6674 -0.2017 0.071 Uiso 1 1 calc R A .
C10 C 0.3978(4) 0.5564(5) -0.2917(8) 0.065(2) Uani 1 1 d . . .
H10 H 0.4360 0.5790 -0.3584 0.078 Uiso 1 1 calc R . .
C11 C 0.3370(4) 0.4700(4) -0.2884(7) 0.0556(17) Uani 1 1 d . . .
H11 H 0.3336 0.4339 -0.3533 0.067 Uiso 1 1 calc R A .
C12 C 0.1068(4) 0.3303(4) -0.1552(7) 0.0515(18) Uani 1 1 d . . .
C13 C 0.0790(5) 0.3689(5) -0.2387(8) 0.076(2) Uani 1 1 d . . .
H13 H 0.1118 0.3926 -0.3102 0.091 Uiso 1 1 calc R A .
C14 C 0.0068(6) 0.3743(6) -0.2227(11) 0.094(3) Uani 1 1 d . . .
H14 H -0.0077 0.4052 -0.2783 0.112 Uiso 1 1 calc R . .
C15 C -0.0444(6) 0.3339(6) -0.1242(11) 0.095(3) Uani 1 1 d . . .
H15 H -0.0957 0.3354 -0.1118 0.113 Uiso 1 1 calc R A .
C16 C -0.0210(5) 0.2919(6) -0.0450(10) 0.085(3) Uani 1 1 d . . .
H16 H -0.0579 0.2621 0.0209 0.103 Uiso 1 1 calc R . .
C17 C 0.0534(5) 0.2911(4) -0.0567(7) 0.064(2) Uani 1 1 d . . .
H17 H 0.0691 0.2635 0.0029 0.076 Uiso 1 1 calc R A .
C18 C 0.4459(4) 0.5578(5) 0.1343(6) 0.0524(18) Uani 1 1 d . . .
H18 H 0.4822 0.5676 0.0667 0.063 Uiso 1 1 calc R A .
C19 C 0.4611(4) 0.6245(4) 0.2035(7) 0.0528(17) Uani 1 1 d . . .
H19 H 0.5069 0.6801 0.1848 0.063 Uiso 1 1 calc R . .
C20 C 0.4091(4) 0.6117(4) 0.3034(7) 0.0540(18) Uani 1 1 d . . .
H20 H 0.4188 0.6584 0.3538 0.065 Uiso 1 1 calc R A .
C21 C 0.3435(4) 0.5304(4) 0.3282(7) 0.0513(17) Uani 1 1 d . A .
H21 H 0.3076 0.5202 0.3966 0.062 Uiso 1 1 calc R . .
C22 C 0.3296(4) 0.4618(4) 0.2508(6) 0.0398(13) Uani 1 1 d . A .
C23 C 0.1097(4) 0.3360(4) 0.3583(7) 0.0496(17) Uani 1 1 d . . .
C24 C 0.0956(5) 0.3738(5) 0.2568(7) 0.0608(19) Uani 1 1 d . . .
H24 H 0.1393 0.4022 0.1980 0.073 Uiso 1 1 calc R A .
C25 C 0.0183(6) 0.3693(6) 0.2430(10) 0.087(3) Uani 1 1 d . . .
H25 H 0.0090 0.3949 0.1737 0.104 Uiso 1 1 calc R . .
C26 C -0.0450(6) 0.3301(6) 0.3239(11) 0.098(3) Uani 1 1 d . . .
H26 H -0.0977 0.3291 0.3121 0.117 Uiso 1 1 calc R A .
C27 C -0.0341(6) 0.2917(6) 0.4231(11) 0.094(3) Uani 1 1 d . . .
H27 H -0.0799 0.2612 0.4784 0.112 Uiso 1 1 calc R . .
C28 C 0.0441(5) 0.2975(5) 0.4425(8) 0.073(2) Uani 1 1 d . . .
H28 H 0.0533 0.2747 0.5150 0.088 Uiso 1 1 calc R A .
C29 C 0.1787(4) 0.2308(4) 0.3937(6) 0.0448(15) Uani 1 1 d . . .
C30 C 0.1274(4) 0.1749(4) 0.3038(6) 0.0471(15) Uani 1 1 d . . .
H30 H 0.1092 0.1958 0.2378 0.057 Uiso 1 1 calc R A .
C31 C 0.1023(5) 0.0883(5) 0.3094(7) 0.059(2) Uani 1 1 d . . .
H31 H 0.0681 0.0509 0.2465 0.071 Uiso 1 1 calc R . .
C32 C 0.1262(5) 0.0571(4) 0.4034(7) 0.0603(19) Uani 1 1 d . . .
H32 H 0.1090 -0.0019 0.4060 0.072 Uiso 1 1 calc R A .
C33 C 0.1753(5) 0.1104(5) 0.4952(8) 0.071(2) Uani 1 1 d . . .
H33 H 0.1913 0.0881 0.5619 0.085 Uiso 1 1 calc R . .
C34 C 0.2019(4) 0.1979(4) 0.4904(7) 0.0572(18) Uani 1 1 d . . .
H34 H 0.2360 0.2347 0.5539 0.069 Uiso 1 1 calc R A .
Si1 Si 0.4835(2) 0.3390(2) 0.3247(4) 0.0725(11) Uani 0.60 1 d PD A 1
C35 C 0.3898(8) 0.2681(8) 0.2319(13) 0.095(3) Uani 0.60 1 d PD A 1
H35A H 0.3453 0.2263 0.2872 0.114 Uiso 0.60 1 calc PR A 1
H35B H 0.4067 0.2354 0.1777 0.114 Uiso 0.60 1 calc PR A 1
C36 C 0.4549(9) 0.3983(8) 0.4383(11) 0.095(3) Uani 0.60 1 d PD A 1
H36A H 0.4335 0.4315 0.3959 0.114 Uiso 0.60 1 calc PR A 1
H36B H 0.5059 0.4370 0.4855 0.114 Uiso 0.60 1 calc PR A 1
H36C H 0.4105 0.3572 0.4930 0.114 Uiso 0.60 1 calc PR A 1
C37 C 0.5256(8) 0.2773(8) 0.4076(12) 0.095(3) Uani 0.60 1 d PD A 1
H37A H 0.4788 0.2297 0.4516 0.114 Uiso 0.60 1 calc PR A 1
H37B H 0.5698 0.3151 0.4653 0.114 Uiso 0.60 1 calc PR A 1
H37C H 0.5505 0.2547 0.3495 0.114 Uiso 0.60 1 calc PR A 1
C38 C 0.5730(6) 0.4209(7) 0.2276(11) 0.095(3) Uani 0.60 1 d PD A 1
H38A H 0.5897 0.3917 0.1679 0.114 Uiso 0.60 1 calc PR A 1
H38B H 0.6223 0.4576 0.2789 0.114 Uiso 0.60 1 calc PR A 1
H38C H 0.5537 0.4560 0.1854 0.114 Uiso 0.60 1 calc PR A 1
O1 O 0.3976(9) 0.3139(9) 0.2407(12) 0.078(5) Uani 0.40 1 d PD A 2
C43 C 0.3792(19) 0.2350(9) 0.300(2) 0.137(7) Uani 0.40 1 d PD A 2
H43A H 0.3950 0.2011 0.2460 0.164 Uiso 0.40 1 calc PR A 2
H43B H 0.3172 0.2004 0.3176 0.164 Uiso 0.40 1 calc PR A 2
C44 C 0.430(2) 0.2568(13) 0.416(2) 0.137(7) Uani 0.40 1 d PD A 2
H44A H 0.4625 0.2259 0.4205 0.164 Uiso 0.40 1 calc PR A 2
H44B H 0.3917 0.2409 0.4870 0.164 Uiso 0.40 1 calc PR A 2
C45 C 0.4909(19) 0.3526(14) 0.413(2) 0.137(7) Uani 0.40 1 d PD A 2
H45A H 0.4849 0.3796 0.4878 0.164 Uiso 0.40 1 calc PR A 2
H45B H 0.5509 0.3653 0.4070 0.164 Uiso 0.40 1 calc PR A 2
C46 C 0.4675(19) 0.3861(9) 0.304(2) 0.137(7) Uani 0.40 1 d PD A 2
H46A H 0.4493 0.4273 0.3290 0.164 Uiso 0.40 1 calc PR A 2
H46B H 0.5175 0.4160 0.2494 0.164 Uiso 0.40 1 calc PR A 2
Si2 Si 0.4774(4) 0.3273(4) -0.1219(6) 0.0689(16) Uani 0.40 1 d PD A 1
C39 C 0.4546(15) 0.3991(12) -0.0292(18) 0.101(4) Uani 0.40 1 d PD A 1
H39A H 0.4506 0.4401 -0.0846 0.121 Uiso 0.40 1 calc PR A 1
H39B H 0.5046 0.4328 0.0243 0.121 Uiso 0.40 1 calc PR A 1
C40 C 0.5819(8) 0.3894(11) -0.2028(17) 0.101(4) Uani 0.40 1 d PD A 1
H40A H 0.5885 0.3520 -0.2610 0.121 Uiso 0.40 1 calc PR A 1
H40B H 0.6288 0.4111 -0.1438 0.121 Uiso 0.40 1 calc PR A 1
H40C H 0.5833 0.4375 -0.2460 0.121 Uiso 0.40 1 calc PR A 1
C41 C 0.3904(10) 0.2704(12) -0.2366(16) 0.101(4) Uani 0.40 1 d PD A 1
H41A H 0.3366 0.2320 -0.1951 0.121 Uiso 0.40 1 calc PR A 1
H41B H 0.4057 0.2370 -0.2907 0.121 Uiso 0.40 1 calc PR A 1
H41C H 0.3835 0.3124 -0.2842 0.121 Uiso 0.40 1 calc PR A 1
C42 C 0.4829(13) 0.2454(10) -0.0234(15) 0.101(4) Uani 0.40 1 d PD A 1
H42A H 0.4264 0.2077 0.0122 0.121 Uiso 0.40 1 calc PR A 1
H42B H 0.5247 0.2744 0.0415 0.121 Uiso 0.40 1 calc PR A 1
H42C H 0.5003 0.2114 -0.0724 0.121 Uiso 0.40 1 calc PR A 1
O2 O 0.4174(6) 0.3528(6) -0.0394(9) 0.080(3) Uani 0.60 1 d PD A 2
C47 C 0.4792(12) 0.4320(6) -0.0952(16) 0.123(4) Uani 0.60 1 d PD A 2
H47A H 0.5272 0.4654 -0.0387 0.147 Uiso 0.60 1 calc PR A 2
H47B H 0.4522 0.4666 -0.1155 0.147 Uiso 0.60 1 calc PR A 2
C48 C 0.5118(13) 0.4112(8) -0.2091(14) 0.123(4) Uani 0.60 1 d PD A 2
H48A H 0.5751 0.4440 -0.2115 0.147 Uiso 0.60 1 calc PR A 2
H48B H 0.4895 0.4255 -0.2820 0.147 Uiso 0.60 1 calc PR A 2
C49 C 0.4797(13) 0.3160(9) -0.2040(16) 0.123(4) Uani 0.60 1 d PD A 2
H49A H 0.4535 0.2887 -0.2823 0.147 Uiso 0.60 1 calc PR A 2
H49B H 0.5275 0.3055 -0.1866 0.147 Uiso 0.60 1 calc PR A 2
C50 C 0.4149(13) 0.2809(6) -0.1050(17) 0.123(4) Uani 0.60 1 d PD A 2
H50A H 0.3571 0.2439 -0.1395 0.147 Uiso 0.60 1 calc PR A 2
H50B H 0.4279 0.2460 -0.0491 0.147 Uiso 0.60 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Lu 0.0529(2) 0.05945(18) 0.03847(15) -0.01728(12) -0.0087(2) 0.0296(2)
P1 0.0670(11) 0.0383(9) 0.0318(9) -0.0039(7) -0.0063(8) 0.0249(8)
P2 0.0551(10) 0.0383(9) 0.0304(9) -0.0029(7) 0.0038(8) 0.0141(8)
N1 0.082(4) 0.042(3) 0.024(3) 0.001(2) 0.001(3) 0.036(3)
N2 0.057(4) 0.039(3) 0.040(3) 0.002(2) -0.004(3) 0.029(3)
N3 0.047(3) 0.044(3) 0.032(3) 0.001(2) 0.003(2) 0.012(2)
N4 0.046(3) 0.038(3) 0.031(3) 0.000(2) 0.003(2) 0.009(2)
C1 0.082(5) 0.064(5) 0.040(4) 0.004(4) 0.007(4) 0.044(4)
C2 0.069(4) 0.035(3) 0.060(5) -0.002(3) 0.012(4) 0.030(3)
C3 0.056(4) 0.037(3) 0.059(5) -0.006(3) -0.002(3) 0.023(3)
C4 0.053(4) 0.041(4) 0.062(5) -0.002(3) -0.004(4) 0.019(3)
C5 0.050(3) 0.039(3) 0.033(3) -0.002(3) 0.007(3) 0.021(3)
C6 0.057(4) 0.048(4) 0.034(4) 0.004(3) 0.000(3) 0.031(3)
C7 0.062(4) 0.047(4) 0.043(4) -0.004(3) -0.010(3) 0.022(3)
C8 0.058(4) 0.041(4) 0.055(5) -0.009(3) -0.019(4) 0.019(3)
C9 0.052(4) 0.050(4) 0.052(5) 0.005(3) -0.015(3) 0.008(3)
C10 0.053(4) 0.070(5) 0.064(5) 0.025(4) 0.011(4) 0.024(4)
C11 0.063(4) 0.060(4) 0.050(5) 0.003(3) 0.004(3) 0.036(4)
C12 0.053(4) 0.036(3) 0.054(5) 0.002(3) -0.013(3) 0.013(3)
C13 0.069(5) 0.068(5) 0.081(6) 0.025(4) -0.015(4) 0.026(4)
C14 0.072(6) 0.076(6) 0.136(10) 0.022(6) -0.026(6) 0.039(5)
C15 0.058(5) 0.081(6) 0.149(10) -0.001(6) -0.003(6) 0.037(5)
C16 0.066(5) 0.088(6) 0.104(8) 0.004(6) 0.012(5) 0.039(5)
C17 0.066(5) 0.054(4) 0.063(5) 0.005(4) -0.004(4) 0.024(4)
C18 0.053(4) 0.050(5) 0.033(4) 0.004(3) 0.002(3) 0.010(3)
C19 0.048(4) 0.042(4) 0.052(4) 0.006(3) -0.005(3) 0.010(3)
C20 0.043(4) 0.040(3) 0.074(5) -0.006(3) -0.013(3) 0.017(3)
C21 0.052(4) 0.041(4) 0.058(5) 0.005(3) 0.010(3) 0.021(3)
C22 0.044(3) 0.038(3) 0.034(3) -0.001(3) -0.009(3) 0.018(3)
C23 0.059(4) 0.032(3) 0.052(5) -0.001(3) 0.014(3) 0.018(3)
C24 0.066(5) 0.063(4) 0.057(5) 0.006(4) 0.003(4) 0.034(4)
C25 0.088(7) 0.098(7) 0.096(8) 0.004(6) -0.004(5) 0.063(6)
C26 0.062(5) 0.079(6) 0.162(11) 0.002(7) 0.015(6) 0.042(5)
C27 0.070(6) 0.073(6) 0.146(10) 0.027(6) 0.051(6) 0.042(5)
C28 0.090(6) 0.058(4) 0.076(6) 0.023(4) 0.038(5) 0.039(4)
C29 0.046(4) 0.045(4) 0.034(4) 0.001(3) 0.002(3) 0.016(3)
C30 0.053(4) 0.036(3) 0.043(4) 0.001(3) 0.003(3) 0.015(3)
C31 0.064(5) 0.050(4) 0.062(5) -0.009(4) 0.007(4) 0.027(4)
C32 0.076(5) 0.045(4) 0.066(5) 0.008(4) 0.024(4) 0.034(4)
C33 0.079(5) 0.079(5) 0.069(6) 0.037(5) 0.015(4) 0.050(5)
C34 0.052(4) 0.056(4) 0.051(5) 0.007(3) 0.002(3) 0.017(3)
Si1 0.069(2) 0.061(2) 0.084(3) -0.002(2) -0.026(2) 0.0301(19)
C35 0.078(5) 0.098(6) 0.106(7) -0.007(5) -0.026(5) 0.042(5)
C36 0.078(5) 0.098(6) 0.106(7) -0.007(5) -0.026(5) 0.042(5)
C37 0.078(5) 0.098(6) 0.106(7) -0.007(5) -0.026(5) 0.042(5)
C38 0.078(5) 0.098(6) 0.106(7) -0.007(5) -0.026(5) 0.042(5)
O1 0.073(9) 0.081(10) 0.066(10) -0.007(8) -0.029(7) 0.027(8)
C43 0.160(16) 0.161(16) 0.095(13) -0.037(12) -0.065(12) 0.084(13)
C44 0.160(16) 0.161(16) 0.095(13) -0.037(12) -0.065(12) 0.084(13)
C45 0.160(16) 0.161(16) 0.095(13) -0.037(12) -0.065(12) 0.084(13)
C46 0.160(16) 0.161(16) 0.095(13) -0.037(12) -0.065(12) 0.084(13)
Si2 0.073(4) 0.065(3) 0.068(4) 0.005(3) 0.032(3) 0.035(3)
C39 0.100(10) 0.099(10) 0.098(11) -0.007(8) 0.019(8) 0.047(8)
C40 0.100(10) 0.099(10) 0.098(11) -0.007(8) 0.019(8) 0.047(8)
C41 0.100(10) 0.099(10) 0.098(11) -0.007(8) 0.019(8) 0.047(8)
C42 0.100(10) 0.099(10) 0.098(11) -0.007(8) 0.019(8) 0.047(8)
O2 0.075(6) 0.072(6) 0.088(8) -0.011(5) 0.043(6) 0.032(5)
C47 0.139(9) 0.119(8) 0.102(8) -0.012(7) 0.058(7) 0.058(7)
C48 0.139(9) 0.119(8) 0.102(8) -0.012(7) 0.058(7) 0.058(7)
C49 0.139(9) 0.119(8) 0.102(8) -0.012(7) 0.058(7) 0.058(7)
C50 0.139(9) 0.119(8) 0.102(8) -0.012(7) 0.058(7) 0.058(7)

_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
Lu O1 2.182(11) . ?
Lu O2 2.229(7) . ?
Lu N4 2.316(6) . ?
Lu N1 2.350(5) . ?
Lu N2 2.360(6) . ?
Lu N3 2.367(5) . ?
Lu C35 2.507(14) . ?
Lu C39 2.55(2) . ?
Lu C22 2.803(6) . ?
Lu C5 2.814(6) . ?
P1 N2 1.698(5) . ?
P1 C6 1.833(6) . ?
P1 C12 1.831(8) . ?
P2 N4 1.714(6) . ?
P2 C23 1.823(8) . ?
P2 C29 1.833(6) . ?
N1 C1 1.355(8) . ?
N1 C5 1.355(8) . ?
N2 C5 1.365(7) . ?
N3 C18 1.339(8) . ?
N3 C22 1.356(8) . ?
N4 C22 1.363(7) . ?
C1 C2 1.364(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(9) . ?
C4 H4 0.9500 . ?
C6 C11 1.389(9) . ?
C6 C7 1.406(9) . ?
C7 C8 1.369(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.352(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.353(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.388(10) . ?
C12 C13 1.390(10) . ?
C13 C14 1.366(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.332(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(9) . ?
C21 H21 0.9500 . ?
C23 C24 1.399(10) . ?
C23 C28 1.388(10) . ?
C24 C25 1.365(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.339(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.387(9) . ?
C29 C34 1.384(9) . ?
C30 C31 1.394(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.349(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Si1 C35 1.838(7) . ?
Si1 C36 1.879(7) . ?
Si1 C37 1.872(7) . ?
Si1 C38 1.886(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 C43 1.444(9) . ?
O1 C46 1.459(9) . ?
C43 C44 1.511(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.515(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.501(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Si2 C39 1.851(8) . ?
Si2 C40 1.870(8) . ?
Si2 C41 1.872(8) . ?
Si2 C42 1.877(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O2 C47 1.439(8) . ?
O2 C50 1.467(8) . ?
C47 C48 1.513(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.514(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.491(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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 Lu O2 91.1(5) . . ?
O1 Lu N4 86.1(5) . . ?
O2 Lu N4 152.5(2) . . ?
O1 Lu N1 97.7(4) . . ?
O2 Lu N1 91.9(3) . . ?
N4 Lu N1 115.68(17) . . ?
O1 Lu N2 154.8(4) . . ?
O2 Lu N2 85.5(3) . . ?
N4 Lu N2 108.05(16) . . ?
N1 Lu N2 57.48(17) . . ?
O1 Lu N3 91.0(4) . . ?
O2 Lu N3 95.0(3) . . ?
N4 Lu N3 57.73(17) . . ?
N1 Lu N3 168.79(18) . . ?
N2 Lu N3 114.20(17) . . ?
O1 Lu C35 17.2(4) . . ?
O2 Lu C35 87.6(5) . . ?
N4 Lu C35 97.0(4) . . ?
N1 Lu C35 81.1(3) . . ?
N2 Lu C35 137.6(3) . . ?
N3 Lu C35 108.0(3) . . ?
O1 Lu C39 87.2(7) . . ?
O2 Lu C39 17.1(4) . . ?
N4 Lu C39 135.5(3) . . ?
N1 Lu C39 108.8(3) . . ?
N2 Lu C39 96.1(5) . . ?
N3 Lu C39 78.5(3) . . ?
C35 Lu C39 88.7(6) . . ?
O1 Lu C22 86.7(4) . . ?
O2 Lu C22 123.6(3) . . ?
N4 Lu C22 28.93(17) . . ?
N1 Lu C22 144.28(18) . . ?
N2 Lu C22 115.86(17) . . ?
N3 Lu C22 28.88(17) . . ?
C35 Lu C22 102.7(3) . . ?
C39 Lu C22 106.8(3) . . ?
O1 Lu C5 126.0(4) . . ?
O2 Lu C5 86.7(3) . . ?
N4 Lu C5 116.90(17) . . ?
N1 Lu C5 28.65(17) . . ?
N2 Lu C5 28.93(17) . . ?
N3 Lu C5 142.98(18) . . ?
C35 Lu C5 109.0(3) . . ?
C39 Lu C5 102.4(4) . . ?
C22 Lu C5 136.96(16) . . ?
N2 P1 C6 102.5(3) . . ?
N2 P1 C12 103.3(3) . . ?
C6 P1 C12 98.2(3) . . ?
N4 P2 C23 104.5(3) . . ?
N4 P2 C29 101.2(3) . . ?
C23 P2 C29 98.4(3) . . ?
C1 N1 C5 119.2(6) . . ?
C1 N1 Lu 145.5(5) . . ?
C5 N1 Lu 95.1(3) . . ?
C5 N2 P1 117.8(5) . . ?
C5 N2 Lu 94.3(4) . . ?
P1 N2 Lu 142.6(3) . . ?
C18 N3 C22 119.4(6) . . ?
C18 N3 Lu 146.5(5) . . ?
C22 N3 Lu 93.7(3) . . ?
C22 N4 P2 117.0(5) . . ?
C22 N4 Lu 95.8(4) . . ?
P2 N4 Lu 142.7(3) . . ?
N1 C1 C2 123.2(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 117.5(6) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 N2 112.7(5) . . ?
N1 C5 C4 119.6(6) . . ?
N2 C5 C4 127.6(6) . . ?
N1 C5 Lu 56.3(3) . . ?
N2 C5 Lu 56.7(3) . . ?
C4 C5 Lu 172.6(5) . . ?
C11 C6 C7 117.5(6) . . ?
C11 C6 P1 119.4(5) . . ?
C7 C6 P1 123.0(5) . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 121.6(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C17 C12 C13 116.2(7) . . ?
C17 C12 P1 124.2(6) . . ?
C13 C12 P1 119.0(6) . . ?
C14 C13 C12 123.1(9) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 118.4(8) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 119.5(9) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 122.0(9) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C12 120.5(8) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 N3 123.8(7) . . ?
C19 C18 H18 118.1 . . ?
N3 C18 H18 118.1 . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N3 C22 N4 112.5(5) . . ?
N3 C22 C21 119.1(5) . . ?
N4 C22 C21 128.4(6) . . ?
N3 C22 Lu 57.4(3) . . ?
N4 C22 Lu 55.3(3) . . ?
C21 C22 Lu 173.7(5) . . ?
C24 C23 C28 117.5(7) . . ?
C24 C23 P2 123.5(5) . . ?
C28 C23 P2 118.6(6) . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 122.2(10) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 120.2(9) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.3(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C23 121.2(8) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C30 C29 C34 118.3(6) . . ?
C30 C29 P2 122.8(5) . . ?
C34 C29 P2 118.8(5) . . ?
C29 C30 C31 120.5(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.4(7) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C35 Si1 C36 110.4(5) . . ?
C35 Si1 C37 111.4(5) . . ?
C36 Si1 C37 108.7(5) . . ?
C35 Si1 C38 111.0(5) . . ?
C36 Si1 C38 107.7(5) . . ?
C37 Si1 C38 107.5(5) . . ?
Si1 C35 Lu 119.5(7) . . ?
Si1 C35 H35A 107.4 . . ?
Lu C35 H35A 107.4 . . ?
Si1 C35 H35B 107.4 . . ?
Lu C35 H35B 107.4 . . ?
H35A C35 H35B 107.0 . . ?
C43 O1 C46 109.6(6) . . ?
C43 O1 Lu 127.3(10) . . ?
C46 O1 Lu 122.0(10) . . ?
O1 C43 C44 108.3(6) . . ?
O1 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
O1 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 C45 106.2(6) . . ?
C43 C44 H44A 110.5 . . ?
C45 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
C45 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C46 C45 C44 106.6(5) . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
O1 C46 C45 108.4(5) . . ?
O1 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
O1 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C39 Si2 C40 110.8(6) . . ?
C39 Si2 C41 109.9(6) . . ?
C40 Si2 C41 108.9(6) . . ?
C39 Si2 C42 110.4(6) . . ?
C40 Si2 C42 108.3(6) . . ?
C41 Si2 C42 108.6(6) . . ?
Si2 C39 Lu 117.9(9) . . ?
Si2 C39 H39A 107.8 . . ?
Lu C39 H39A 107.8 . . ?
Si2 C39 H39B 107.8 . . ?
Lu C39 H39B 107.8 . . ?
H39A C39 H39B 107.2 . . ?
C47 O2 C50 109.5(5) . . ?
C47 O2 Lu 128.5(6) . . ?
C50 O2 Lu 121.2(6) . . ?
O2 C47 C48 108.2(5) . . ?
O2 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O2 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C47 C48 C49 106.0(6) . . ?
C47 C48 H48A 110.5 . . ?
C49 C48 H48A 110.5 . . ?
C47 C48 H48B 110.5 . . ?
C49 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C50 C49 C48 106.4(5) . . ?
C50 C49 H49A 110.4 . . ?
C48 C49 H49A 110.4 . . ?
C50 C49 H49B 110.5 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
O2 C50 C49 108.4(5) . . ?
O2 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
O2 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.086

#===========END=============

data_3
_database_code_depnum_ccdc_archive 'CCDC 758593'
#TrackingRef 'complexes-1a-and-3.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H58 B3 N3 Nd O3 P'
_chemical_formula_weight         800.50

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.5888(5)
_cell_length_b                   13.5918(8)
_cell_length_c                   17.0238(9)
_cell_angle_alpha                75.0720(10)
_cell_angle_beta                 87.9480(10)
_cell_angle_gamma                69.6440(10)
_cell_volume                     2006.39(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7434
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      187(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  ?
_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            10865
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.01
_reflns_number_total             7610
_reflns_number_gt                7217
_reflns_threshold_expression     >2sigma(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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0422P)^2^+1.6400P] where P=(Fo^2^+2Fc^2^)/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         7610
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_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
Nd Nd 0.566054(14) 0.776915(10) 0.729576(8) 0.02494(6) Uani 1 1 d . . .
B1 B 0.3966(3) 0.8149(3) 0.59106(19) 0.0312(6) Uani 1 1 d . . .
B2 B 0.7090(4) 0.7928(3) 0.8691(2) 0.0323(6) Uani 1 1 d . . .
B3 B 0.3533(4) 0.7225(3) 0.8408(2) 0.0358(7) Uani 1 1 d . . .
N1 N 0.4011(2) 0.59568(18) 0.87313(13) 0.0289(5) Uani 1 1 d . . .
N2 N 0.6034(2) 0.58007(17) 0.79363(13) 0.0259(4) Uani 1 1 d . . .
N3 N 0.7674(2) 0.63145(17) 0.68833(13) 0.0249(4) Uani 1 1 d . . .
O1 O 0.7161(2) 0.88747(16) 0.65269(11) 0.0338(4) Uani 1 1 d . . .
O2 O 0.3935(3) 0.97040(17) 0.72550(13) 0.0495(6) Uani 1 1 d . . .
O3 O 0.5388(10) 0.1202(6) 0.9072(5) 0.207(3) Uani 1 1 d . . .
P P 0.74449(7) 0.52403(5) 0.74359(4) 0.02369(13) Uani 1 1 d . . .
C1 C 0.3197(3) 0.5521(3) 0.92962(17) 0.0361(6) Uani 1 1 d . . .
H1 H 0.2361 0.5991 0.9472 0.043 Uiso 1 1 calc R . .
C2 C 0.3548(4) 0.4438(3) 0.96140(18) 0.0424(7) Uani 1 1 d . . .
H2 H 0.2983 0.4168 1.0009 0.051 Uiso 1 1 calc R . .
C3 C 0.4781(4) 0.3740(3) 0.93311(19) 0.0419(7) Uani 1 1 d . . .
H3 H 0.5037 0.2991 0.9531 0.050 Uiso 1 1 calc R . .
C4 C 0.5614(3) 0.4152(2) 0.87613(17) 0.0350(6) Uani 1 1 d . . .
H4 H 0.6427 0.3682 0.8569 0.042 Uiso 1 1 calc R . .
C5 C 0.5246(3) 0.5296(2) 0.84607(15) 0.0272(5) Uani 1 1 d . . .
C6 C 0.6923(3) 0.4385(2) 0.69235(16) 0.0276(5) Uani 1 1 d . . .
C7 C 0.5545(3) 0.4811(3) 0.6503(2) 0.0474(8) Uani 1 1 d . . .
H7 H 0.4943 0.5527 0.6467 0.057 Uiso 1 1 calc R . .
C8 C 0.5049(4) 0.4187(3) 0.6133(2) 0.0515(9) Uani 1 1 d . . .
H8 H 0.4111 0.4482 0.5862 0.062 Uiso 1 1 calc R . .
C9 C 0.5927(4) 0.3140(3) 0.6163(2) 0.0445(7) Uani 1 1 d . . .
H9 H 0.5598 0.2724 0.5910 0.053 Uiso 1 1 calc R . .
C10 C 0.7296(4) 0.2712(3) 0.6571(3) 0.0574(10) Uani 1 1 d . . .
H10 H 0.7901 0.2002 0.6590 0.069 Uiso 1 1 calc R . .
C11 C 0.7795(3) 0.3322(2) 0.6956(2) 0.0442(7) Uani 1 1 d . . .
H11 H 0.8723 0.3014 0.7238 0.053 Uiso 1 1 calc R . .
C12 C 0.9103(3) 0.4331(2) 0.80606(17) 0.0303(5) Uani 1 1 d . . .
C13 C 0.9114(4) 0.4110(3) 0.89054(18) 0.0422(7) Uani 1 1 d . . .
H13 H 0.8255 0.4424 0.9156 0.051 Uiso 1 1 calc R . .
C14 C 1.0402(4) 0.3425(3) 0.9375(2) 0.0586(9) Uani 1 1 d . . .
H14 H 1.0403 0.3273 0.9939 0.070 Uiso 1 1 calc R . .
C15 C 1.1678(4) 0.2969(3) 0.9009(3) 0.0586(10) Uani 1 1 d . . .
H15 H 1.2531 0.2495 0.9329 0.070 Uiso 1 1 calc R . .
C16 C 1.1704(3) 0.3206(3) 0.8177(2) 0.0512(8) Uani 1 1 d . . .
H16 H 1.2583 0.2914 0.7934 0.061 Uiso 1 1 calc R . .
C17 C 1.0415(3) 0.3884(2) 0.7693(2) 0.0398(7) Uani 1 1 d . . .
H17 H 1.0428 0.4038 0.7128 0.048 Uiso 1 1 calc R . .
C18 C 0.8942(3) 0.6315(2) 0.64136(16) 0.0272(5) Uani 1 1 d . . .
C19 C 0.8902(3) 0.6296(2) 0.55950(17) 0.0323(6) Uani 1 1 d . . .
C20 C 1.0132(3) 0.6334(2) 0.5140(2) 0.0447(7) Uani 1 1 d . . .
H20 H 1.0120 0.6307 0.4600 0.054 Uiso 1 1 calc R . .
C21 C 1.1366(3) 0.6410(3) 0.5478(2) 0.0535(9) Uani 1 1 d . . .
H21 H 1.2177 0.6434 0.5168 0.064 Uiso 1 1 calc R . .
C22 C 1.1387(3) 0.6451(3) 0.6273(2) 0.0476(8) Uani 1 1 d . . .
H22 H 1.2217 0.6512 0.6493 0.057 Uiso 1 1 calc R . .
C23 C 1.0203(3) 0.6404(2) 0.67600(19) 0.0363(6) Uani 1 1 d . . .
C24 C 1.0306(3) 0.6460(3) 0.7624(2) 0.0485(8) Uani 1 1 d . . .
H24A H 1.0634 0.5738 0.7979 0.073 Uiso 1 1 calc R . .
H24B H 0.9344 0.6873 0.7769 0.073 Uiso 1 1 calc R . .
H24C H 1.1005 0.6805 0.7675 0.073 Uiso 1 1 calc R . .
C25 C 0.7553(3) 0.6269(3) 0.51944(18) 0.0395(6) Uani 1 1 d . . .
H25A H 0.7635 0.6427 0.4615 0.059 Uiso 1 1 calc R . .
H25B H 0.6676 0.6803 0.5320 0.059 Uiso 1 1 calc R . .
H25C H 0.7483 0.5560 0.5391 0.059 Uiso 1 1 calc R . .
C26 C 0.7320(3) 0.9096(2) 0.56528(17) 0.0372(6) Uani 1 1 d . . .
H26A H 0.6498 0.9732 0.5367 0.045 Uiso 1 1 calc R . .
H26B H 0.7341 0.8481 0.5457 0.045 Uiso 1 1 calc R . .
C27 C 0.8781(3) 0.9292(3) 0.5522(2) 0.0443(7) Uani 1 1 d . . .
H27A H 0.9580 0.8634 0.5483 0.053 Uiso 1 1 calc R . .
H27B H 0.8708 0.9861 0.5028 0.053 Uiso 1 1 calc R . .
C28 C 0.9048(5) 0.9628(4) 0.6251(3) 0.0740(13) Uani 1 1 d . . .
H28A H 1.0023 0.9171 0.6512 0.089 Uiso 1 1 calc R . .
H28B H 0.9006 1.0377 0.6095 0.089 Uiso 1 1 calc R . .
C29 C 0.7865(5) 0.9511(3) 0.6818(2) 0.0580(10) Uani 1 1 d . . .
H29A H 0.8295 0.9144 0.7369 0.070 Uiso 1 1 calc R . .
H29B H 0.7143 1.0220 0.6817 0.070 Uiso 1 1 calc R . .
C30 C 0.3476(5) 1.0633(3) 0.6569(2) 0.0657(11) Uani 1 1 d . . .
H30A H 0.3462 1.0413 0.6071 0.079 Uiso 1 1 calc R . .
H30B H 0.4152 1.1033 0.6519 0.079 Uiso 1 1 calc R . .
C31 C 0.1956(6) 1.1313(4) 0.6720(3) 0.0920(17) Uani 1 1 d . . .
H31A H 0.1922 1.2041 0.6702 0.110 Uiso 1 1 calc R . .
H31B H 0.1237 1.1365 0.6312 0.110 Uiso 1 1 calc R . .
C32 C 0.1620(5) 1.0773(4) 0.7541(3) 0.0744(12) Uani 1 1 d . . .
H32A H 0.1141 1.1300 0.7846 0.089 Uiso 1 1 calc R . .
H32B H 0.0980 1.0367 0.7503 0.089 Uiso 1 1 calc R . .
C33 C 0.3105(4) 1.0036(3) 0.7922(2) 0.0573(9) Uani 1 1 d . . .
H33A H 0.3574 1.0414 0.8176 0.069 Uiso 1 1 calc R . .
H33B H 0.3027 0.9414 0.8331 0.069 Uiso 1 1 calc R . .
C34 C 0.6579(16) 0.1125(9) 0.8552(7) 0.202(6) Uani 1 1 d . . .
H34A H 0.6734 0.0481 0.8365 0.242 Uiso 1 1 calc R . .
H34B H 0.6215 0.1741 0.8079 0.242 Uiso 1 1 calc R . .
C35 C 0.7915(12) 0.1083(14) 0.8762(7) 0.244(8) Uani 1 1 d . . .
H35A H 0.7975 0.1805 0.8630 0.292 Uiso 1 1 calc R . .
H35B H 0.8680 0.0632 0.8488 0.292 Uiso 1 1 calc R . .
C36 C 0.808(2) 0.059(3) 0.9664(16) 0.44(2) Uani 1 1 d . . .
H36A H 0.8934 -0.0079 0.9818 0.528 Uiso 1 1 calc R . .
H36B H 0.8165 0.1095 0.9960 0.528 Uiso 1 1 calc R . .
C37 C 0.680(3) 0.0422(9) 0.9769(7) 0.305(14) Uani 1 1 d . . .
H37A H 0.6466 0.0521 1.0298 0.366 Uiso 1 1 calc R . .
H37B H 0.6983 -0.0332 0.9786 0.366 Uiso 1 1 calc R . .
H100 H 0.347(4) 0.820(3) 0.533(2) 0.059(11) Uiso 1 1 d . . .
H101 H 0.485(4) 0.848(3) 0.585(2) 0.067(12) Uiso 1 1 d . . .
H102 H 0.317(4) 0.862(3) 0.628(2) 0.067(11) Uiso 1 1 d . . .
H103 H 0.447(4) 0.728(3) 0.633(3) 0.068(12) Uiso 1 1 d . . .
H104 H 0.635(4) 0.856(3) 0.828(2) 0.054(10) Uiso 1 1 d . . .
H105 H 0.733(4) 0.723(3) 0.852(2) 0.055(10) Uiso 1 1 d . . .
H106 H 0.806(5) 0.807(3) 0.876(2) 0.066(12) Uiso 1 1 d . . .
H107 H 0.663(5) 0.795(4) 0.914(3) 0.080(14) Uiso 1 1 d . . .
H108 H 0.451(3) 0.746(3) 0.8550(19) 0.037(8) Uiso 1 1 d . . .
H109 H 0.336(4) 0.747(3) 0.771(2) 0.045(9) Uiso 1 1 d . . .
H110 H 0.254(3) 0.760(2) 0.8682(19) 0.036(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd 0.02684(8) 0.02124(8) 0.02482(8) -0.00296(5) 0.00208(5) -0.00835(6)
B1 0.0325(15) 0.0287(15) 0.0297(15) -0.0041(12) -0.0070(12) -0.0093(13)
B2 0.0417(17) 0.0322(17) 0.0219(14) -0.0021(12) -0.0040(13) -0.0145(14)
B3 0.0352(16) 0.0322(16) 0.0361(17) -0.0069(13) 0.0111(13) -0.0095(13)
N1 0.0320(11) 0.0325(12) 0.0242(11) -0.0050(9) 0.0043(9) -0.0158(9)
N2 0.0265(10) 0.0233(10) 0.0265(11) -0.0036(8) 0.0034(8) -0.0091(8)
N3 0.0232(10) 0.0235(10) 0.0278(11) -0.0042(8) 0.0003(8) -0.0097(8)
O1 0.0442(11) 0.0347(10) 0.0298(10) -0.0077(8) 0.0067(8) -0.0235(9)
O2 0.0587(14) 0.0354(11) 0.0362(12) -0.0092(9) 0.0006(10) 0.0059(10)
O3 0.293(9) 0.174(6) 0.197(7) -0.098(6) 0.092(7) -0.106(6)
P 0.0227(3) 0.0220(3) 0.0249(3) -0.0037(2) -0.0014(2) -0.0075(2)
C1 0.0393(15) 0.0483(17) 0.0281(14) -0.0098(12) 0.0090(11) -0.0252(13)
C2 0.0536(18) 0.0512(19) 0.0320(15) -0.0059(13) 0.0105(13) -0.0346(15)
C3 0.0558(18) 0.0339(15) 0.0398(16) -0.0009(13) 0.0035(14) -0.0268(14)
C4 0.0421(15) 0.0312(14) 0.0337(14) -0.0054(11) 0.0015(12) -0.0175(12)
C5 0.0307(12) 0.0304(13) 0.0233(12) -0.0046(10) -0.0013(10) -0.0153(11)
C6 0.0294(12) 0.0259(13) 0.0284(13) -0.0055(10) 0.0007(10) -0.0121(10)
C7 0.0393(16) 0.0319(15) 0.069(2) -0.0156(15) -0.0187(15) -0.0058(13)
C8 0.0473(18) 0.0423(18) 0.068(2) -0.0157(16) -0.0203(16) -0.0164(15)
C9 0.0528(18) 0.0488(18) 0.0452(18) -0.0216(15) 0.0032(14) -0.0273(15)
C10 0.055(2) 0.0391(18) 0.083(3) -0.0346(18) -0.0064(18) -0.0073(15)
C11 0.0395(15) 0.0330(15) 0.059(2) -0.0181(14) -0.0106(14) -0.0054(13)
C12 0.0294(13) 0.0234(12) 0.0354(14) -0.0022(11) -0.0092(11) -0.0087(10)
C13 0.0443(16) 0.0453(17) 0.0345(15) -0.0024(13) -0.0072(13) -0.0177(14)
C14 0.059(2) 0.063(2) 0.0437(19) 0.0081(17) -0.0223(16) -0.0230(18)
C15 0.0461(19) 0.0449(19) 0.071(3) 0.0048(17) -0.0313(18) -0.0103(16)
C16 0.0318(15) 0.0384(17) 0.076(3) -0.0141(17) -0.0136(15) -0.0023(13)
C17 0.0334(14) 0.0335(15) 0.0480(18) -0.0086(13) -0.0059(13) -0.0067(12)
C18 0.0228(11) 0.0222(12) 0.0328(13) -0.0026(10) 0.0033(10) -0.0068(10)
C19 0.0320(13) 0.0254(13) 0.0344(14) -0.0055(11) 0.0062(11) -0.0060(11)
C20 0.0455(17) 0.0366(16) 0.0434(17) -0.0086(13) 0.0173(14) -0.0067(13)
C21 0.0318(15) 0.0467(19) 0.075(3) -0.0101(17) 0.0253(16) -0.0112(14)
C22 0.0250(13) 0.0446(18) 0.071(2) -0.0092(16) 0.0063(14) -0.0137(13)
C23 0.0249(12) 0.0315(14) 0.0500(17) -0.0066(12) -0.0011(12) -0.0096(11)
C24 0.0363(16) 0.059(2) 0.057(2) -0.0155(16) -0.0095(14) -0.0224(15)
C25 0.0450(16) 0.0431(17) 0.0298(14) -0.0108(12) 0.0013(12) -0.0138(13)
C26 0.0490(16) 0.0338(15) 0.0283(14) -0.0030(11) 0.0078(12) -0.0184(13)
C27 0.0421(16) 0.0396(16) 0.0458(18) -0.0031(13) 0.0119(13) -0.0144(13)
C28 0.080(3) 0.102(3) 0.083(3) -0.046(3) 0.031(2) -0.070(3)
C29 0.082(3) 0.071(2) 0.052(2) -0.0267(18) 0.0191(18) -0.058(2)
C30 0.085(3) 0.0338(18) 0.055(2) -0.0006(16) 0.007(2) -0.0001(18)
C31 0.090(3) 0.067(3) 0.072(3) -0.003(2) -0.009(3) 0.021(3)
C32 0.056(2) 0.073(3) 0.086(3) -0.027(2) 0.010(2) -0.008(2)
C33 0.071(2) 0.0411(18) 0.0451(19) -0.0142(15) 0.0097(17) -0.0010(17)
C34 0.302(14) 0.178(9) 0.227(11) -0.147(9) 0.193(12) -0.158(10)
C35 0.137(8) 0.41(2) 0.123(8) 0.026(11) 0.014(7) -0.096(11)
C36 0.29(3) 0.61(5) 0.29(3) -0.12(3) -0.07(2) 0.02(3)
C37 0.62(4) 0.099(7) 0.076(6) 0.027(5) 0.013(12) -0.015(12)

_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
Nd H109 2.43(3) . ?
Nd N3 2.468(2) . ?
Nd H105 2.47(4) . ?
Nd N2 2.517(2) . ?
Nd O1 2.5291(18) . ?
Nd O2 2.558(2) . ?
Nd H102 2.72(4) . ?
Nd P 3.2116(7) . ?
Nd H101 2.45(4) . ?
Nd H103 2.38(4) . ?
Nd H104 2.44(4) . ?
Nd H105 2.47(4) . ?
Nd H108 2.38(3) . ?
Nd H109 2.43(3) . ?
B1 H100 1.09(4) . ?
B1 H101 1.08(4) . ?
B1 H102 1.11(4) . ?
B1 H103 1.16(4) . ?
B2 H104 1.01(4) . ?
B2 H105 1.00(4) . ?
B2 H106 1.03(4) . ?
B2 H107 0.87(5) . ?
B3 N1 1.569(4) . ?
B3 H108 1.14(3) . ?
B3 H109 1.16(3) . ?
B3 H110 1.07(3) . ?
N1 C5 1.362(3) . ?
N1 C1 1.363(3) . ?
N2 C5 1.355(3) . ?
N2 P 1.634(2) . ?
N3 C18 1.431(3) . ?
N3 P 1.602(2) . ?
O1 C29 1.450(4) . ?
O1 C26 1.454(3) . ?
O2 C30 1.429(4) . ?
O2 C33 1.442(4) . ?
O3 C34 1.411(10) . ?
O3 C37 1.680(18) . ?
P C12 1.806(3) . ?
P C6 1.823(3) . ?
C1 C2 1.353(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(4) . ?
C4 H4 0.9300 . ?
C6 C11 1.382(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.386(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.391(4) . ?
C12 C17 1.397(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.403(4) . ?
C18 C23 1.419(4) . ?
C19 C20 1.396(4) . ?
C19 C25 1.499(4) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.500(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.514(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.487(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.487(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.485(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.482(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.480(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.321(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.50(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.33(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

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
H109 Nd N3 118.6(8) . . ?
H109 Nd H105 108.7(12) . . ?
N3 Nd H105 83.9(9) . . ?
H109 Nd N2 66.9(8) . . ?
N3 Nd N2 59.34(7) . . ?
H105 Nd N2 74.5(9) . . ?
H109 Nd O1 154.0(8) . . ?
N3 Nd O1 80.66(6) . . ?
H105 Nd O1 89.7(9) . . ?
N2 Nd O1 137.87(6) . . ?
H109 Nd O2 79.0(8) . . ?
N3 Nd O2 157.76(8) . . ?
H105 Nd O2 104.0(9) . . ?
N2 Nd O2 142.61(7) . . ?
O1 Nd O2 78.66(7) . . ?
H109 Nd H102 57.9(12) . . ?
N3 Nd H102 113.3(9) . . ?
H105 Nd H102 161.5(13) . . ?
N2 Nd H102 107.6(8) . . ?
O1 Nd H102 99.5(8) . . ?
O2 Nd H102 62.8(9) . . ?
H109 Nd P 93.1(8) . . ?
N3 Nd P 29.19(5) . . ?
H105 Nd P 78.0(9) . . ?
N2 Nd P 30.16(5) . . ?
O1 Nd P 109.10(5) . . ?
O2 Nd P 172.10(6) . . ?
H102 Nd P 113.3(9) . . ?
H109 Nd H101 94.1(12) . . ?
N3 Nd H101 85.9(9) . . ?
H105 Nd H101 157.2(14) . . ?
N2 Nd H101 117.0(10) . . ?
O1 Nd H101 68.6(10) . . ?
O2 Nd H101 79.1(9) . . ?
H102 Nd H101 38.4(12) . . ?
P Nd H101 102.1(9) . . ?
H109 Nd H103 64.6(12) . . ?
N3 Nd H103 75.5(10) . . ?
H105 Nd H103 149.8(14) . . ?
N2 Nd H103 76.0(10) . . ?
O1 Nd H103 108.1(10) . . ?
O2 Nd H103 103.4(10) . . ?
H102 Nd H103 40.6(13) . . ?
P Nd H103 73.1(10) . . ?
H101 Nd H103 43.3(13) . . ?
H109 Nd H104 107.3(11) . . ?
N3 Nd H104 116.8(9) . . ?
H105 Nd H104 39.7(13) . . ?
N2 Nd H104 110.1(9) . . ?
O1 Nd H104 74.9(9) . . ?
O2 Nd H104 65.1(9) . . ?
H102 Nd H104 127.6(12) . . ?
P Nd H104 117.6(9) . . ?
H101 Nd H104 132.8(13) . . ?
H103 Nd H104 167.7(13) . . ?
H109 Nd H105 108.7(12) . . ?
N3 Nd H105 83.9(9) . . ?
H105 Nd H105 0.0(11) . . ?
N2 Nd H105 74.5(9) . . ?
O1 Nd H105 89.7(9) . . ?
O2 Nd H105 104.0(9) . . ?
H102 Nd H105 161.5(13) . . ?
P Nd H105 78.0(9) . . ?
H101 Nd H105 157.2(14) . . ?
H103 Nd H105 149.8(14) . . ?
H104 Nd H105 39.7(12) . . ?
H109 Nd H108 44.9(11) . . ?
N3 Nd H108 122.5(7) . . ?
H105 Nd H108 65.3(11) . . ?
N2 Nd H108 65.9(8) . . ?
O1 Nd H108 141.1(8) . . ?
O2 Nd H108 79.3(8) . . ?
H102 Nd H108 98.3(11) . . ?
P Nd H108 94.9(8) . . ?
H101 Nd H108 136.6(12) . . ?
H103 Nd H108 107.9(12) . . ?
H104 Nd H108 66.9(11) . . ?
H105 Nd H108 65.3(11) . . ?
H109 Nd H109 0.0(15) . . ?
N3 Nd H109 118.6(8) . . ?
H105 Nd H109 108.7(12) . . ?
N2 Nd H109 66.9(8) . . ?
O1 Nd H109 154.0(8) . . ?
O2 Nd H109 79.0(8) . . ?
H102 Nd H109 57.9(12) . . ?
P Nd H109 93.1(8) . . ?
H101 Nd H109 94.1(12) . . ?
H103 Nd H109 64.6(12) . . ?
H104 Nd H109 107.3(11) . . ?
H105 Nd H109 108.7(12) . . ?
H108 Nd H109 44.9(11) . . ?
H100 B1 H101 113(3) . . ?
H100 B1 H102 113(3) . . ?
H101 B1 H102 104(3) . . ?
H100 B1 H103 115(3) . . ?
H101 B1 H103 106(3) . . ?
H102 B1 H103 105(3) . . ?
H104 B2 H105 112(3) . . ?
H104 B2 H106 111(3) . . ?
H105 B2 H106 109(3) . . ?
H104 B2 H107 102(4) . . ?
H105 B2 H107 116(4) . . ?
H106 B2 H107 107(4) . . ?
N1 B3 H108 107.3(16) . . ?
N1 B3 H109 109.1(17) . . ?
H108 B3 H109 106(2) . . ?
N1 B3 H110 109.3(17) . . ?
H108 B3 H110 113(2) . . ?
H109 B3 H110 111(2) . . ?
C5 N1 C1 120.2(2) . . ?
C5 N1 B3 120.3(2) . . ?
C1 N1 B3 119.6(2) . . ?
C5 N2 P 127.28(18) . . ?
C5 N2 Nd 133.11(16) . . ?
P N2 Nd 99.16(9) . . ?
C18 N3 P 124.23(17) . . ?
C18 N3 Nd 132.65(16) . . ?
P N3 Nd 102.10(10) . . ?
C29 O1 C26 106.1(2) . . ?
C29 O1 Nd 128.90(17) . . ?
C26 O1 Nd 124.59(16) . . ?
C30 O2 C33 106.3(2) . . ?
C30 O2 Nd 128.1(2) . . ?
C33 O2 Nd 125.37(19) . . ?
C34 O3 C37 81.6(10) . . ?
N3 P N2 99.39(11) . . ?
N3 P C12 112.12(12) . . ?
N2 P C12 115.02(12) . . ?
N3 P C6 117.91(12) . . ?
N2 P C6 108.33(11) . . ?
C12 P C6 104.47(12) . . ?
N3 P Nd 48.72(8) . . ?
N2 P Nd 50.68(7) . . ?
C12 P Nd 128.96(9) . . ?
C6 P Nd 126.51(8) . . ?
C2 C1 N1 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N2 C5 N1 116.1(2) . . ?
N2 C5 C4 125.9(2) . . ?
N1 C5 C4 118.0(2) . . ?
C11 C6 C7 118.0(3) . . ?
C11 C6 P 124.0(2) . . ?
C7 C6 P 118.0(2) . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C10 120.4(3) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C17 119.3(3) . . ?
C13 C12 P 120.9(2) . . ?
C17 C12 P 119.8(2) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 119.9(2) . . ?
C19 C18 N3 119.9(2) . . ?
C23 C18 N3 120.0(2) . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 C25 119.6(3) . . ?
C18 C19 C25 121.4(2) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 122.0(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C24 118.8(3) . . ?
C18 C23 C24 122.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 105.6(2) . . ?
O1 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
O1 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 C26 104.6(3) . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C27 107.5(3) . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
O1 C29 C28 106.3(3) . . ?
O1 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O2 C30 C31 106.1(3) . . ?
O2 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O2 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 106.6(3) . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 103.5(4) . . ?
C33 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.0 . . ?
O2 C33 C32 104.2(3) . . ?
O2 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
O2 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 O3 124.7(11) . . ?
C35 C34 H34A 106.1 . . ?
O3 C34 H34A 106.1 . . ?
C35 C34 H34B 106.1 . . ?
O3 C34 H34B 106.1 . . ?
H34A C34 H34B 106.3 . . ?
C34 C35 C36 104.1(14) . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 99.0(17) . . ?
C37 C36 H36A 112.0 . . ?
C35 C36 H36A 112.0 . . ?
C37 C36 H36B 112.0 . . ?
C35 C36 H36B 112.0 . . ?
H36A C36 H36B 109.6 . . ?
C36 C37 O3 117.3(14) . . ?
C36 C37 H37A 108.0 . . ?
O3 C37 H37A 108.0 . . ?
C36 C37 H37B 108.0 . . ?
O3 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.071