# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Pascal Le Floch'
_publ_contact_author_email       PASCAL.LEFLOCH@POLYTECHNIQUE.EDU

_publ_section_title              
;
First Neodymium(III) alkyl-carbene complex based on bis(iminophosphoranyl)
ligands
;
loop_
_publ_author_name
'Pascal Le Floch'
'Audrey Auffrant'
'Antoine Buchard'
'Xavier F Le Goff'
'Rachel H Platel'
'Louis Ricard'
;
C.K.Williams
;

# Attachment 'ESI.cif'

#===============================================================================
data_ab1022
_database_code_depnum_ccdc_archive 'CCDC 736570'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H69 N4 Nd P4, 2(C4 H8 O)'
_chemical_formula_sum            'C70 H85 N4 Nd O2 P4'
_chemical_formula_weight         1282.54

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'
Nd Nd -0.1943 3.0179 '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'

_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                   12.524(1)
_cell_length_b                   13.757(1)
_cell_length_c                   20.423(1)
_cell_angle_alpha                73.795(1)
_cell_angle_beta                 86.604(1)
_cell_angle_gamma                72.637(1)
_cell_volume                     3223.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    10573
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Pale Blue'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_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  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36217
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         28.70
_reflns_number_total             16535
_reflns_number_gt                11918
_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.

Two highly disordered THF molecule were accounted for using the
Platon SQUEEZE function.
;

_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^)+(0.0665P)^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_number_reflns         16535
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.436548(14) 0.347517(14) 0.248288(10) 0.02395(7) Uani 1 1 d . . .
P1 P 0.42578(7) 0.20107(7) 0.15887(5) 0.02384(19) Uani 1 1 d . . .
P2 P 0.23775(7) 0.25155(7) 0.25955(5) 0.02387(19) Uani 1 1 d . . .
P3 P 0.45533(7) 0.56234(7) 0.27421(5) 0.02383(19) Uani 1 1 d . . .
P4 P 0.55829(7) 0.35316(7) 0.38399(5) 0.02317(19) Uani 1 1 d . . .
N1 N 0.5077(2) 0.2761(2) 0.15137(15) 0.0263(6) Uani 1 1 d . . .
N2 N 0.2425(2) 0.3583(2) 0.27861(16) 0.0271(7) Uani 1 1 d . . .
N3 N 0.4100(2) 0.5402(2) 0.20935(15) 0.0278(7) Uani 1 1 d . . .
N4 N 0.5965(2) 0.2800(2) 0.33290(16) 0.0266(7) Uani 1 1 d . . .
C1 C 0.3634(3) 0.1970(3) 0.23379(19) 0.0263(8) Uani 1 1 d . . .
C2 C 0.4505(3) 0.4606(3) 0.34431(18) 0.0248(7) Uani 1 1 d . . .
H2 H 0.3790 0.4642 0.3636 0.030 Uiso 1 1 calc R . .
C3 C 0.3341(3) 0.2454(3) 0.08304(18) 0.0268(8) Uani 1 1 d . . .
C4 C 0.3273(3) 0.3406(3) 0.0346(2) 0.0332(9) Uani 1 1 d . . .
H4 H 0.3701 0.3839 0.0410 0.040 Uiso 1 1 calc R . .
C5 C 0.2582(3) 0.3738(3) -0.0239(2) 0.0400(10) Uani 1 1 d . . .
H5 H 0.2554 0.4385 -0.0572 0.048 Uiso 1 1 calc R . .
C6 C 0.1936(3) 0.3115(3) -0.0328(2) 0.0414(10) Uani 1 1 d . . .
H6 H 0.1464 0.3337 -0.0722 0.050 Uiso 1 1 calc R . .
C7 C 0.1982(3) 0.2171(3) 0.0160(2) 0.0401(10) Uani 1 1 d . . .
H7 H 0.1537 0.1749 0.0101 0.048 Uiso 1 1 calc R . .
C8 C 0.2677(3) 0.1841(3) 0.0735(2) 0.0349(9) Uani 1 1 d . . .
H8 H 0.2704 0.1193 0.1067 0.042 Uiso 1 1 calc R . .
C9 C 0.5084(3) 0.0685(3) 0.1538(2) 0.0298(8) Uani 1 1 d . . .
C10 C 0.5354(3) 0.0439(3) 0.0921(2) 0.0414(10) Uani 1 1 d . . .
H10 H 0.5085 0.0959 0.0504 0.050 Uiso 1 1 calc R . .
C11 C 0.6023(4) -0.0571(4) 0.0918(3) 0.0528(13) Uani 1 1 d . . .
H11 H 0.6192 -0.0744 0.0497 0.063 Uiso 1 1 calc R . .
C12 C 0.6444(4) -0.1330(3) 0.1527(3) 0.0514(12) Uani 1 1 d . . .
H12 H 0.6914 -0.2013 0.1523 0.062 Uiso 1 1 calc R . .
C13 C 0.6173(4) -0.1081(3) 0.2127(2) 0.0463(11) Uani 1 1 d . . .
H13 H 0.6455 -0.1599 0.2544 0.056 Uiso 1 1 calc R . .
C14 C 0.5496(3) -0.0089(3) 0.2142(2) 0.0349(9) Uani 1 1 d . . .
H14 H 0.5311 0.0066 0.2567 0.042 Uiso 1 1 calc R . .
C15 C 0.1215(3) 0.2845(3) 0.1995(2) 0.0293(8) Uani 1 1 d . . .
C16 C 0.0921(3) 0.3814(3) 0.1514(2) 0.0338(9) Uani 1 1 d . . .
H16 H 0.1277 0.4327 0.1530 0.041 Uiso 1 1 calc R . .
C17 C 0.0123(3) 0.4057(4) 0.1010(2) 0.0421(10) Uani 1 1 d . . .
H17 H -0.0059 0.4727 0.0680 0.051 Uiso 1 1 calc R . .
C18 C -0.0410(3) 0.3323(4) 0.0988(2) 0.0520(13) Uani 1 1 d . . .
H18 H -0.0966 0.3491 0.0645 0.062 Uiso 1 1 calc R . .
C19 C -0.0143(3) 0.2351(4) 0.1459(3) 0.0490(12) Uani 1 1 d . . .
H19 H -0.0518 0.1851 0.1442 0.059 Uiso 1 1 calc R . .
C20 C 0.0678(3) 0.2095(4) 0.1963(2) 0.0419(10) Uani 1 1 d . . .
H20 H 0.0874 0.1415 0.2283 0.050 Uiso 1 1 calc R . .
C21 C 0.2008(3) 0.1606(3) 0.33544(19) 0.0278(8) Uani 1 1 d . . .
C22 C 0.0920(3) 0.1731(3) 0.3580(2) 0.0407(10) Uani 1 1 d . . .
H22 H 0.0322 0.2285 0.3321 0.049 Uiso 1 1 calc R . .
C23 C 0.0699(4) 0.1056(4) 0.4180(3) 0.0526(12) Uani 1 1 d . . .
H23 H -0.0051 0.1132 0.4320 0.063 Uiso 1 1 calc R . .
C24 C 0.1562(4) 0.0272(3) 0.4576(2) 0.0502(11) Uani 1 1 d . . .
H24 H 0.1408 -0.0175 0.4994 0.060 Uiso 1 1 calc R . .
C25 C 0.2631(4) 0.0144(3) 0.4365(2) 0.0408(10) Uani 1 1 d . . .
H25 H 0.3227 -0.0398 0.4634 0.049 Uiso 1 1 calc R . .
C26 C 0.2857(3) 0.0804(3) 0.3758(2) 0.0310(8) Uani 1 1 d . . .
H26 H 0.3608 0.0703 0.3616 0.037 Uiso 1 1 calc R . .
C27 C 0.5904(3) 0.2803(3) 0.0969(2) 0.0322(8) Uani 1 1 d . . .
H27 H 0.5598 0.2677 0.0569 0.039 Uiso 1 1 calc R . .
C28 C 0.7026(3) 0.1985(4) 0.1172(3) 0.0522(12) Uani 1 1 d . . .
H28A H 0.7367 0.2126 0.1543 0.078 Uiso 1 1 calc R . .
H28B H 0.7515 0.2021 0.0779 0.078 Uiso 1 1 calc R . .
H28C H 0.6924 0.1278 0.1327 0.078 Uiso 1 1 calc R . .
C29 C 0.6055(4) 0.3896(4) 0.0749(3) 0.0554(12) Uani 1 1 d . . .
H29A H 0.5334 0.4423 0.0589 0.083 Uiso 1 1 calc R . .
H29B H 0.6590 0.3932 0.0379 0.083 Uiso 1 1 calc R . .
H29C H 0.6341 0.4043 0.1137 0.083 Uiso 1 1 calc R . .
C30 C 0.1446(3) 0.4218(3) 0.3078(2) 0.0297(8) Uani 1 1 d . . .
H30 H 0.0772 0.4035 0.2972 0.036 Uiso 1 1 calc R . .
C31 C 0.1261(3) 0.5402(3) 0.2737(3) 0.0433(11) Uani 1 1 d . . .
H31A H 0.1954 0.5579 0.2770 0.065 Uiso 1 1 calc R . .
H31B H 0.0664 0.5817 0.2968 0.065 Uiso 1 1 calc R . .
H31C H 0.1046 0.5566 0.2256 0.065 Uiso 1 1 calc R . .
C32 C 0.1547(3) 0.3981(4) 0.3848(2) 0.0436(11) Uani 1 1 d . . .
H32A H 0.1702 0.3218 0.4056 0.065 Uiso 1 1 calc R . .
H32B H 0.0845 0.4359 0.4021 0.065 Uiso 1 1 calc R . .
H32C H 0.2160 0.4215 0.3964 0.065 Uiso 1 1 calc R . .
C33 C 0.5989(3) 0.5673(3) 0.26429(19) 0.0290(8) Uani 1 1 d . . .
C34 C 0.6683(3) 0.5072(3) 0.2245(2) 0.0394(10) Uani 1 1 d . . .
H34 H 0.6379 0.4696 0.2017 0.047 Uiso 1 1 calc R . .
C35 C 0.7804(3) 0.5018(4) 0.2177(2) 0.0522(12) Uani 1 1 d . . .
H35 H 0.8263 0.4609 0.1904 0.063 Uiso 1 1 calc R . .
C36 C 0.8248(3) 0.5554(4) 0.2505(3) 0.0540(13) Uani 1 1 d . . .
H36 H 0.9016 0.5521 0.2457 0.065 Uiso 1 1 calc R . .
C37 C 0.7573(3) 0.6155(3) 0.2913(3) 0.0488(12) Uani 1 1 d . . .
H37 H 0.7883 0.6523 0.3145 0.059 Uiso 1 1 calc R . .
C38 C 0.6440(3) 0.6205(3) 0.2975(2) 0.0363(9) Uani 1 1 d . . .
H38 H 0.5979 0.6611 0.3249 0.044 Uiso 1 1 calc R . .
C39 C 0.3744(3) 0.6895(3) 0.2876(2) 0.0284(8) Uani 1 1 d . . .
C40 C 0.3833(3) 0.7852(3) 0.2434(2) 0.0361(9) Uani 1 1 d . . .
H40 H 0.4346 0.7845 0.2073 0.043 Uiso 1 1 calc R . .
C41 C 0.3163(4) 0.8821(3) 0.2528(2) 0.0442(11) Uani 1 1 d . . .
H41 H 0.3231 0.9468 0.2232 0.053 Uiso 1 1 calc R . .
C42 C 0.2404(3) 0.8837(3) 0.3050(2) 0.0457(11) Uani 1 1 d . . .
H42 H 0.1941 0.9494 0.3105 0.055 Uiso 1 1 calc R . .
C43 C 0.2320(3) 0.7891(3) 0.3493(2) 0.0436(11) Uani 1 1 d . . .
H43 H 0.1812 0.7901 0.3858 0.052 Uiso 1 1 calc R . .
C44 C 0.2977(3) 0.6938(3) 0.3401(2) 0.0334(9) Uani 1 1 d . . .
H44 H 0.2907 0.6296 0.3702 0.040 Uiso 1 1 calc R . .
C45 C 0.6687(3) 0.3926(3) 0.41465(18) 0.0258(8) Uani 1 1 d . . .
C46 C 0.7823(3) 0.3466(3) 0.4072(3) 0.0449(11) Uani 1 1 d . . .
H46 H 0.8057 0.2939 0.3834 0.054 Uiso 1 1 calc R . .
C47 C 0.8617(3) 0.3779(4) 0.4348(3) 0.0609(15) Uani 1 1 d . . .
H47 H 0.9390 0.3453 0.4301 0.073 Uiso 1 1 calc R . .
C48 C 0.8294(3) 0.4554(3) 0.4688(3) 0.0480(12) Uani 1 1 d . . .
H48 H 0.8840 0.4754 0.4880 0.058 Uiso 1 1 calc R . .
C49 C 0.7160(3) 0.5039(3) 0.4744(2) 0.0364(9) Uani 1 1 d . . .
H49 H 0.6928 0.5588 0.4965 0.044 Uiso 1 1 calc R . .
C50 C 0.6366(3) 0.4721(3) 0.4478(2) 0.0301(8) Uani 1 1 d . . .
H50 H 0.5593 0.5051 0.4522 0.036 Uiso 1 1 calc R . .
C51 C 0.5054(3) 0.2837(3) 0.46213(18) 0.0256(8) Uani 1 1 d . . .
C52 C 0.5461(3) 0.2681(3) 0.52719(19) 0.0277(8) Uani 1 1 d . . .
H52 H 0.6040 0.2970 0.5326 0.033 Uiso 1 1 calc R . .
C53 C 0.5038(3) 0.2111(3) 0.5845(2) 0.0322(8) Uani 1 1 d . . .
H53 H 0.5332 0.2012 0.6285 0.039 Uiso 1 1 calc R . .
C54 C 0.4191(3) 0.1689(3) 0.5778(2) 0.0397(9) Uani 1 1 d . . .
H54 H 0.3891 0.1308 0.6170 0.048 Uiso 1 1 calc R . .
C55 C 0.3789(3) 0.1827(3) 0.5138(2) 0.0431(10) Uani 1 1 d . . .
H55 H 0.3215 0.1529 0.5088 0.052 Uiso 1 1 calc R . .
C56 C 0.4203(3) 0.2390(3) 0.4567(2) 0.0367(9) Uani 1 1 d . . .
H56 H 0.3909 0.2478 0.4129 0.044 Uiso 1 1 calc R . .
C57 C 0.3620(3) 0.6260(3) 0.1470(2) 0.0334(9) Uani 1 1 d . . .
H57 H 0.3096 0.6863 0.1618 0.040 Uiso 1 1 calc R . .
C58 C 0.4487(4) 0.6680(3) 0.1019(2) 0.0448(10) Uani 1 1 d . . .
H58A H 0.4916 0.6938 0.1284 0.067 Uiso 1 1 calc R . .
H58B H 0.4108 0.7263 0.0631 0.067 Uiso 1 1 calc R . .
H58C H 0.4995 0.6110 0.0853 0.067 Uiso 1 1 calc R . .
C59 C 0.2935(4) 0.5848(4) 0.1076(2) 0.0461(11) Uani 1 1 d . . .
H59A H 0.3422 0.5225 0.0952 0.069 Uiso 1 1 calc R . .
H59B H 0.2610 0.6402 0.0661 0.069 Uiso 1 1 calc R . .
H59C H 0.2334 0.5652 0.1361 0.069 Uiso 1 1 calc R . .
C60 C 0.6843(3) 0.1759(3) 0.3555(2) 0.0332(9) Uani 1 1 d . . .
H60 H 0.7170 0.1705 0.4003 0.040 Uiso 1 1 calc R . .
C61 C 0.7765(4) 0.1696(4) 0.3040(3) 0.0592(14) Uani 1 1 d . . .
H61A H 0.7483 0.1647 0.2617 0.089 Uiso 1 1 calc R . .
H61B H 0.8397 0.1068 0.3225 0.089 Uiso 1 1 calc R . .
H61C H 0.8013 0.2332 0.2946 0.089 Uiso 1 1 calc R . .
C62 C 0.6327(4) 0.0854(3) 0.3649(3) 0.0638(16) Uani 1 1 d . . .
H62A H 0.5783 0.0876 0.4014 0.096 Uiso 1 1 calc R . .
H62B H 0.6918 0.0175 0.3770 0.096 Uiso 1 1 calc R . .
H62C H 0.5949 0.0930 0.3223 0.096 Uiso 1 1 calc R . .

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
Nd1 0.02202(10) 0.02762(11) 0.02310(12) -0.00789(8) 0.00028(7) -0.00768(7)
P1 0.0239(4) 0.0259(4) 0.0227(5) -0.0082(4) 0.0000(4) -0.0072(4)
P2 0.0212(4) 0.0267(4) 0.0249(5) -0.0082(4) 0.0014(3) -0.0080(3)
P3 0.0241(4) 0.0248(4) 0.0232(5) -0.0059(4) 0.0007(4) -0.0086(4)
P4 0.0233(4) 0.0241(4) 0.0224(5) -0.0056(4) -0.0011(3) -0.0078(3)
N1 0.0270(14) 0.0315(15) 0.0229(17) -0.0081(13) 0.0025(12) -0.0120(12)
N2 0.0218(14) 0.0269(15) 0.0317(18) -0.0092(13) 0.0005(12) -0.0047(12)
N3 0.0281(15) 0.0306(15) 0.0236(17) -0.0062(13) -0.0005(12) -0.0078(12)
N4 0.0236(14) 0.0269(15) 0.0284(18) -0.0083(13) -0.0001(12) -0.0052(12)
C1 0.0274(17) 0.0270(17) 0.024(2) -0.0072(15) -0.0003(14) -0.0075(14)
C2 0.0199(15) 0.0312(18) 0.025(2) -0.0096(15) 0.0021(13) -0.0085(14)
C3 0.0245(17) 0.0317(18) 0.023(2) -0.0100(16) 0.0025(14) -0.0042(14)
C4 0.0303(19) 0.036(2) 0.032(2) -0.0091(18) 0.0008(16) -0.0085(16)
C5 0.042(2) 0.041(2) 0.031(2) -0.0046(19) -0.0027(18) -0.0068(18)
C6 0.035(2) 0.053(3) 0.031(2) -0.016(2) -0.0093(17) 0.0011(19)
C7 0.033(2) 0.048(2) 0.043(3) -0.019(2) -0.0062(18) -0.0096(18)
C8 0.036(2) 0.034(2) 0.035(2) -0.0119(18) 0.0000(17) -0.0084(16)
C9 0.0240(17) 0.0318(19) 0.036(2) -0.0145(17) 0.0019(15) -0.0065(15)
C10 0.040(2) 0.043(2) 0.037(3) -0.017(2) 0.0047(18) -0.0014(18)
C11 0.049(3) 0.057(3) 0.052(3) -0.032(3) 0.001(2) 0.002(2)
C12 0.048(3) 0.035(2) 0.071(4) -0.025(2) 0.005(2) -0.002(2)
C13 0.053(3) 0.031(2) 0.046(3) -0.009(2) -0.002(2) -0.0025(19)
C14 0.040(2) 0.0288(19) 0.035(2) -0.0101(17) 0.0011(17) -0.0077(16)
C15 0.0207(16) 0.036(2) 0.033(2) -0.0136(17) 0.0000(14) -0.0071(15)
C16 0.0321(19) 0.041(2) 0.028(2) -0.0122(18) 0.0029(16) -0.0072(17)
C17 0.033(2) 0.053(3) 0.030(2) -0.011(2) -0.0010(17) 0.0019(19)
C18 0.027(2) 0.085(4) 0.046(3) -0.034(3) -0.0092(19) -0.001(2)
C19 0.032(2) 0.070(3) 0.059(3) -0.033(3) 0.001(2) -0.022(2)
C20 0.031(2) 0.055(3) 0.046(3) -0.020(2) -0.0022(18) -0.0158(19)
C21 0.0294(17) 0.0310(18) 0.029(2) -0.0143(16) 0.0064(15) -0.0138(15)
C22 0.036(2) 0.036(2) 0.049(3) -0.008(2) 0.0104(19) -0.0137(17)
C23 0.045(2) 0.053(3) 0.058(3) -0.009(2) 0.024(2) -0.022(2)
C24 0.061(3) 0.045(2) 0.040(3) -0.001(2) 0.017(2) -0.022(2)
C25 0.050(2) 0.032(2) 0.037(3) -0.0040(18) 0.0023(19) -0.0143(18)
C26 0.0347(19) 0.0280(18) 0.032(2) -0.0101(17) 0.0047(16) -0.0115(15)
C27 0.0313(19) 0.047(2) 0.025(2) -0.0139(18) 0.0049(15) -0.0179(17)
C28 0.030(2) 0.071(3) 0.057(3) -0.019(3) 0.013(2) -0.018(2)
C29 0.060(3) 0.062(3) 0.053(3) -0.021(3) 0.024(2) -0.032(2)
C30 0.0189(16) 0.0347(19) 0.038(2) -0.0155(18) 0.0023(15) -0.0073(14)
C31 0.0297(19) 0.038(2) 0.067(3) -0.024(2) 0.0024(19) -0.0080(17)
C32 0.033(2) 0.063(3) 0.050(3) -0.036(2) 0.0082(19) -0.0190(19)
C33 0.0261(17) 0.0299(18) 0.027(2) 0.0002(16) -0.0020(15) -0.0091(15)
C34 0.037(2) 0.053(2) 0.029(2) -0.013(2) 0.0023(17) -0.0135(19)
C35 0.029(2) 0.075(3) 0.044(3) -0.012(3) 0.0083(19) -0.009(2)
C36 0.026(2) 0.060(3) 0.059(3) 0.011(2) 0.001(2) -0.014(2)
C37 0.039(2) 0.040(2) 0.064(3) 0.005(2) -0.018(2) -0.0204(19)
C38 0.035(2) 0.0291(19) 0.042(3) -0.0002(18) -0.0048(17) -0.0117(16)
C39 0.0299(18) 0.0246(17) 0.031(2) -0.0072(16) -0.0044(15) -0.0075(14)
C40 0.041(2) 0.033(2) 0.032(2) -0.0067(18) -0.0054(17) -0.0079(17)
C41 0.054(3) 0.0250(19) 0.046(3) 0.0004(19) -0.021(2) -0.0069(18)
C42 0.044(2) 0.037(2) 0.055(3) -0.021(2) -0.010(2) 0.0004(19)
C43 0.037(2) 0.044(2) 0.052(3) -0.025(2) 0.0001(19) -0.0049(18)
C44 0.035(2) 0.0295(19) 0.037(2) -0.0109(17) 0.0015(17) -0.0094(16)
C45 0.0274(17) 0.0262(17) 0.025(2) -0.0043(15) -0.0016(14) -0.0114(14)
C46 0.0278(19) 0.043(2) 0.075(3) -0.033(2) 0.003(2) -0.0105(17)
C47 0.026(2) 0.057(3) 0.111(5) -0.044(3) -0.005(2) -0.008(2)
C48 0.040(2) 0.051(3) 0.063(3) -0.022(2) -0.009(2) -0.019(2)
C49 0.046(2) 0.038(2) 0.034(2) -0.0164(18) -0.0005(18) -0.0183(18)
C50 0.0303(18) 0.0313(19) 0.031(2) -0.0103(17) 0.0012(15) -0.0100(15)
C51 0.0260(17) 0.0245(17) 0.025(2) -0.0065(15) -0.0004(14) -0.0058(14)
C52 0.0328(18) 0.0282(18) 0.023(2) -0.0066(15) -0.0025(15) -0.0092(15)
C53 0.042(2) 0.0303(19) 0.023(2) -0.0053(16) -0.0023(16) -0.0100(16)
C54 0.050(2) 0.042(2) 0.029(2) -0.0082(19) 0.0068(18) -0.0190(19)
C55 0.051(2) 0.057(3) 0.033(3) -0.010(2) 0.0024(19) -0.036(2)
C56 0.043(2) 0.047(2) 0.025(2) -0.0046(18) -0.0001(17) -0.0250(19)
C57 0.038(2) 0.036(2) 0.024(2) -0.0066(17) -0.0018(16) -0.0077(16)
C58 0.054(3) 0.049(2) 0.027(2) 0.0003(19) 0.0045(19) -0.020(2)
C59 0.051(2) 0.059(3) 0.030(3) -0.012(2) -0.0091(19) -0.017(2)
C60 0.0319(19) 0.0273(18) 0.038(2) -0.0107(17) -0.0098(16) -0.0014(15)
C61 0.046(3) 0.059(3) 0.057(3) -0.020(3) 0.005(2) 0.011(2)
C62 0.058(3) 0.029(2) 0.102(5) -0.017(3) -0.032(3) -0.004(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N2 2.443(3) . ?
Nd1 N1 2.456(3) . ?
Nd1 N3 2.469(3) . ?
Nd1 N4 2.503(3) . ?
Nd1 C1 2.592(3) . ?
Nd1 C2 2.864(3) . ?
Nd1 P1 3.1076(9) . ?
Nd1 P2 3.1175(9) . ?
Nd1 P3 3.2207(9) . ?
Nd1 P4 3.2716(9) . ?
P1 N1 1.633(3) . ?
P1 C1 1.671(4) . ?
P1 C3 1.832(4) . ?
P1 C9 1.837(3) . ?
P2 N2 1.639(3) . ?
P2 C1 1.653(3) . ?
P2 C15 1.827(3) . ?
P2 C21 1.833(4) . ?
P3 N3 1.609(3) . ?
P3 C2 1.713(4) . ?
P3 C33 1.817(4) . ?
P3 C39 1.826(3) . ?
P4 N4 1.603(3) . ?
P4 C2 1.713(3) . ?
P4 C51 1.817(4) . ?
P4 C45 1.828(3) . ?
N1 C27 1.476(5) . ?
N2 C30 1.478(4) . ?
N3 C57 1.484(5) . ?
N4 C60 1.491(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 C8 1.403(5) . ?
C4 C5 1.402(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 C14 1.392(5) . ?
C10 C11 1.394(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 C20 1.407(5) . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.358(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.508(5) . ?
C27 C29 1.511(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.521(6) . ?
C30 C31 1.534(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.373(5) . ?
C33 C34 1.401(5) . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.400(5) . ?
C39 C40 1.404(5) . ?
C40 C41 1.404(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.390(5) . ?
C45 C46 1.392(5) . ?
C46 C47 1.395(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.389(5) . ?
C51 C56 1.402(5) . ?
C52 C53 1.388(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.523(6) . ?
C57 C59 1.528(5) . ?
C57 H57 1.0000 . ?
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 C61 1.514(6) . ?
C60 C62 1.529(6) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Nd1 N1 116.94(9) . . ?
N2 Nd1 N3 96.65(9) . . ?
N1 Nd1 N3 107.01(10) . . ?
N2 Nd1 N4 124.21(10) . . ?
N1 Nd1 N4 105.69(9) . . ?
N3 Nd1 N4 103.75(9) . . ?
N2 Nd1 C1 63.41(10) . . ?
N1 Nd1 C1 63.51(10) . . ?
N3 Nd1 C1 143.98(10) . . ?
N4 Nd1 C1 112.27(10) . . ?
N2 Nd1 C2 90.21(9) . . ?
N1 Nd1 C2 151.93(10) . . ?
N3 Nd1 C2 59.88(10) . . ?
N4 Nd1 C2 59.22(9) . . ?
C1 Nd1 C2 142.20(11) . . ?
N2 Nd1 P1 88.59(7) . . ?
N1 Nd1 P1 31.44(7) . . ?
N3 Nd1 P1 126.93(7) . . ?
N4 Nd1 P1 116.34(6) . . ?
C1 Nd1 P1 32.52(8) . . ?
C2 Nd1 P1 173.18(7) . . ?
N2 Nd1 P2 31.41(7) . . ?
N1 Nd1 P2 90.20(7) . . ?
N3 Nd1 P2 122.32(7) . . ?
N4 Nd1 P2 124.22(7) . . ?
C1 Nd1 P2 32.01(7) . . ?
C2 Nd1 P2 117.86(7) . . ?
P1 Nd1 P2 59.37(2) . . ?
N2 Nd1 P3 100.78(7) . . ?
N1 Nd1 P3 127.39(7) . . ?
N3 Nd1 P3 29.22(7) . . ?
N4 Nd1 P3 77.69(7) . . ?
C1 Nd1 P3 164.05(7) . . ?
C2 Nd1 P3 32.02(7) . . ?
P1 Nd1 P3 154.67(3) . . ?
P2 Nd1 P3 132.12(2) . . ?
N2 Nd1 P4 105.83(7) . . ?
N1 Nd1 P4 132.87(6) . . ?
N3 Nd1 P4 85.75(7) . . ?
N4 Nd1 P4 28.46(6) . . ?
C1 Nd1 P4 127.19(8) . . ?
C2 Nd1 P4 31.54(6) . . ?
P1 Nd1 P4 143.08(2) . . ?
P2 Nd1 P4 121.46(2) . . ?
P3 Nd1 P4 56.67(2) . . ?
N1 P1 C1 107.21(16) . . ?
N1 P1 C3 110.25(16) . . ?
C1 P1 C3 116.75(16) . . ?
N1 P1 C9 109.73(15) . . ?
C1 P1 C9 111.73(18) . . ?
C3 P1 C9 101.02(16) . . ?
N1 P1 Nd1 51.68(10) . . ?
C1 P1 Nd1 56.52(12) . . ?
C3 P1 Nd1 123.21(11) . . ?
C9 P1 Nd1 135.24(12) . . ?
N2 P2 C1 107.16(16) . . ?
N2 P2 C15 109.90(15) . . ?
C1 P2 C15 116.06(17) . . ?
N2 P2 C21 109.28(16) . . ?
C1 P2 C21 110.69(17) . . ?
C15 P2 C21 103.64(17) . . ?
N2 P2 Nd1 50.97(10) . . ?
C1 P2 Nd1 56.21(12) . . ?
C15 P2 Nd1 129.51(13) . . ?
C21 P2 Nd1 126.33(11) . . ?
N3 P3 C2 107.76(17) . . ?
N3 P3 C33 111.92(17) . . ?
C2 P3 C33 108.47(16) . . ?
N3 P3 C39 112.46(15) . . ?
C2 P3 C39 110.58(17) . . ?
C33 P3 C39 105.61(16) . . ?
N3 P3 Nd1 48.52(11) . . ?
C2 P3 Nd1 62.45(11) . . ?
C33 P3 Nd1 110.01(12) . . ?
C39 P3 Nd1 144.02(12) . . ?
N4 P4 C2 107.24(16) . . ?
N4 P4 C51 110.95(16) . . ?
C2 P4 C51 107.59(16) . . ?
N4 P4 C45 115.83(15) . . ?
C2 P4 C45 111.77(16) . . ?
C51 P4 C45 103.20(16) . . ?
N4 P4 Nd1 48.09(10) . . ?
C2 P4 Nd1 61.00(11) . . ?
C51 P4 Nd1 111.90(11) . . ?
C45 P4 Nd1 144.74(12) . . ?
C27 N1 P1 120.7(2) . . ?
C27 N1 Nd1 142.4(2) . . ?
P1 N1 Nd1 96.89(13) . . ?
C30 N2 P2 120.6(2) . . ?
C30 N2 Nd1 141.8(2) . . ?
P2 N2 Nd1 97.62(12) . . ?
C57 N3 P3 122.5(2) . . ?
C57 N3 Nd1 135.2(2) . . ?
P3 N3 Nd1 102.26(14) . . ?
C60 N4 P4 119.7(2) . . ?
C60 N4 Nd1 132.6(2) . . ?
P4 N4 Nd1 103.45(12) . . ?
P2 C1 P1 136.0(2) . . ?
P2 C1 Nd1 91.77(14) . . ?
P1 C1 Nd1 90.96(15) . . ?
P4 C2 P3 128.2(2) . . ?
P4 C2 Nd1 87.47(13) . . ?
P3 C2 Nd1 85.54(13) . . ?
P4 C2 H2 115.9 . . ?
P3 C2 H2 115.9 . . ?
Nd1 C2 H2 98.0 . . ?
C4 C3 C8 118.7(3) . . ?
C4 C3 P1 120.9(3) . . ?
C8 C3 P1 120.4(3) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 P1 122.7(3) . . ?
C14 C9 P1 118.3(3) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 118.3(3) . . ?
C16 C15 P2 119.7(3) . . ?
C20 C15 P2 121.7(3) . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 P2 119.0(3) . . ?
C22 C21 P2 123.1(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N1 C27 C28 113.7(3) . . ?
N1 C27 C29 109.3(3) . . ?
C28 C27 C29 109.5(3) . . ?
N1 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C32 112.8(3) . . ?
N2 C30 C31 110.1(3) . . ?
C32 C30 C31 110.5(3) . . ?
N2 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.9(3) . . ?
C38 C33 P3 123.3(3) . . ?
C34 C33 P3 117.6(3) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C33 C38 C37 120.6(4) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C44 C39 C40 118.3(3) . . ?
C44 C39 P3 120.6(3) . . ?
C40 C39 P3 121.0(3) . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C50 C45 C46 118.8(3) . . ?
C50 C45 P4 117.7(3) . . ?
C46 C45 P4 123.5(3) . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.9(4) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.9(3) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C56 117.3(3) . . ?
C52 C51 P4 124.5(3) . . ?
C56 C51 P4 118.1(3) . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.0(4) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 121.1(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
N3 C57 C58 114.1(3) . . ?
N3 C57 C59 107.9(3) . . ?
C58 C57 C59 111.1(4) . . ?
N3 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C59 C57 H57 107.8 . . ?
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 . . ?
N4 C60 C61 109.7(3) . . ?
N4 C60 C62 110.2(3) . . ?
C61 C60 C62 111.3(4) . . ?
N4 C60 H60 108.5 . . ?
C61 C60 H60 108.5 . . ?
C62 C60 H60 108.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.107
#===END