data_2009src1087

#Dr. A. Platt 
#One of the three phosphorus ligands were disordered. This resulted in all the
#ligands been restrained to be similar using the SAME compound. Also a loose 
#global thermal restraint (SIMU) was used.
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C36 H81 N3 Nd O12 P3'
_chemical_formula_weight          985.19
 
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'
 '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            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    14.3298(5)
_cell_length_b                    14.4760(5)
_cell_length_c                    23.9774(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4973.8(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5095
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        'Cut Block'
_exptl_crystal_colour             'Pale Purple'
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.13
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.316
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2076
_exptl_absorpt_coefficient_mu     1.194
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7466
_exptl_absorpt_correction_T_max   0.9105
_exptl_absorpt_process_details       'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6140 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command
;


_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    'graphite'
_diffrn_measurement_device_type   
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   '9.091'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             31534
_diffrn_reflns_av_R_equivalents   0.0504
_diffrn_reflns_av_sigmaI/netI     0.0621
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          27.48
_reflns_number_total              11004
_reflns_number_gt                 10845
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WinGX (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)+(0.0000P)²+71.0715P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.10(2)
_refine_ls_number_reflns          11004
_refine_ls_number_parameters      624
_refine_ls_number_restraints      378
_refine_ls_R_factor_all           0.0798
_refine_ls_R_factor_gt            0.0789
_refine_ls_wR_factor_ref          0.1839
_refine_ls_wR_factor_gt           0.1834
_refine_ls_goodness_of_fit_ref    1.100
_refine_ls_restrained_S_all       1.100
_refine_ls_shift/su_max           0.021
_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 0.81825(3) 0.05749(3) 0.584440(17) 0.02294(12) Uani 1 1 d . A .
C1 C 1.1056(6) -0.1340(7) 0.5519(4) 0.031(2) Uani 1 1 d D A .
H1A H 1.1094 -0.1325 0.5932 0.038 Uiso 1 1 calc R . .
H1B H 1.1299 -0.1947 0.5396 0.038 Uiso 1 1 calc R . .
C2 C 1.1708(6) -0.0584(8) 0.5289(4) 0.039(2) Uani 1 1 d D . .
H2 H 1.1667 -0.0595 0.4872 0.047 Uiso 1 1 calc R . .
C3 C 1.2737(7) -0.0805(10) 0.5459(6) 0.055(4) Uani 1 1 d D . .
H3A H 1.2779 -0.0856 0.5866 0.082 Uiso 1 1 calc R . .
H3B H 1.3147 -0.0308 0.5329 0.082 Uiso 1 1 calc R . .
H3C H 1.2929 -0.1390 0.5288 0.082 Uiso 1 1 calc R . .
C4 C 1.1467(8) 0.0389(8) 0.5487(5) 0.049(3) Uani 1 1 d D . .
H4A H 1.0859 0.0571 0.5336 0.074 Uiso 1 1 calc R . .
H4B H 1.1946 0.0822 0.5357 0.074 Uiso 1 1 calc R . .
H4C H 1.1443 0.0399 0.5895 0.074 Uiso 1 1 calc R . .
C5 C 0.9785(7) -0.1118(7) 0.4580(3) 0.031(2) Uani 1 1 d D A .
H5A H 0.9121 -0.1171 0.4470 0.038 Uiso 1 1 calc R . .
H5B H 0.9984 -0.0478 0.4494 0.038 Uiso 1 1 calc R . .
C6 C 1.0360(7) -0.1783(7) 0.4199(4) 0.039(2) Uani 1 1 d D . .
H6 H 1.0999 -0.1845 0.4363 0.046 Uiso 1 1 calc R . .
C7 C 0.9950(9) -0.2745(7) 0.4142(6) 0.053(3) Uani 1 1 d D . .
H7A H 0.9296 -0.2698 0.4026 0.080 Uiso 1 1 calc R . .
H7B H 0.9987 -0.3065 0.4501 0.080 Uiso 1 1 calc R . .
H7C H 1.0302 -0.3092 0.3861 0.080 Uiso 1 1 calc R . .
C8 C 1.0460(11) -0.1361(10) 0.3615(5) 0.062(4) Uani 1 1 d D . .
H8A H 1.0811 -0.1786 0.3376 0.092 Uiso 1 1 calc R . .
H8B H 1.0794 -0.0772 0.3642 0.092 Uiso 1 1 calc R . .
H8C H 0.9840 -0.1256 0.3456 0.092 Uiso 1 1 calc R . .
C9 C 0.9269(7) -0.2357(7) 0.5504(4) 0.035(2) Uani 1 1 d D A .
H9A H 0.8712 -0.2421 0.5263 0.042 Uiso 1 1 calc R . .
H9B H 0.9696 -0.2873 0.5413 0.042 Uiso 1 1 calc R . .
C10 C 0.8959(8) -0.2461(9) 0.6112(5) 0.044(3) Uani 1 1 d D . .
H10 H 0.8739 -0.1850 0.6255 0.053 Uiso 1 1 calc R . .
C11 C 0.9763(9) -0.2805(9) 0.6475(5) 0.048(3) Uani 1 1 d D . .
H11A H 0.9532 -0.2939 0.6851 0.072 Uiso 1 1 calc R . .
H11B H 1.0248 -0.2329 0.6496 0.072 Uiso 1 1 calc R . .
H11C H 1.0026 -0.3369 0.6312 0.072 Uiso 1 1 calc R . .
C12 C 0.8145(9) -0.3159(11) 0.6130(6) 0.074(5) Uani 1 1 d D . .
H12A H 0.8370 -0.3769 0.6014 0.111 Uiso 1 1 calc R . .
H12B H 0.7649 -0.2955 0.5877 0.111 Uiso 1 1 calc R . .
H12C H 0.7900 -0.3197 0.6511 0.111 Uiso 1 1 calc R . .
O1 O 0.9373(4) -0.0486(5) 0.5618(2) 0.0299(15) Uani 1 1 d D A .
P1 P 0.98532(17) -0.12726(18) 0.53264(10) 0.0257(5) Uani 1 1 d D . .
C13 C 0.5806(6) 0.2568(7) 0.5798(4) 0.0283(19) Uani 1 1 d . A .
H13A H 0.6207 0.2642 0.5465 0.034 Uiso 1 1 calc R . .
H13B H 0.5187 0.2830 0.5707 0.034 Uiso 1 1 calc R . .
C14 C 0.6231(8) 0.3132(9) 0.6278(4) 0.039(3) Uani 1 1 d . . .
H14 H 0.6616 0.2709 0.6514 0.047 Uiso 1 1 calc R . .
C15 C 0.6867(10) 0.3899(8) 0.6049(5) 0.050(3) Uani 1 1 d . . .
H15A H 0.6521 0.4270 0.5777 0.075 Uiso 1 1 calc R . .
H15B H 0.7412 0.3621 0.5868 0.075 Uiso 1 1 calc R . .
H15C H 0.7075 0.4295 0.6357 0.075 Uiso 1 1 calc R . .
C16 C 0.5482(11) 0.3564(10) 0.6642(5) 0.059(4) Uani 1 1 d . . .
H16A H 0.5777 0.3938 0.6933 0.088 Uiso 1 1 calc R . .
H16B H 0.5108 0.3075 0.6815 0.088 Uiso 1 1 calc R . .
H16C H 0.5079 0.3957 0.6412 0.088 Uiso 1 1 calc R . .
C17 C 0.4862(6) 0.1226(7) 0.6505(4) 0.027(2) Uani 1 1 d . A .
H17A H 0.5141 0.1509 0.6842 0.032 Uiso 1 1 calc R . .
H17B H 0.4289 0.1578 0.6416 0.032 Uiso 1 1 calc R . .
C18 C 0.4581(7) 0.0231(8) 0.6647(4) 0.036(3) Uani 1 1 d . . .
H18 H 0.4436 -0.0096 0.6290 0.043 Uiso 1 1 calc R . .
C19 C 0.3695(8) 0.0219(10) 0.7010(6) 0.051(3) Uani 1 1 d . . .
H19A H 0.3500 -0.0421 0.7073 0.077 Uiso 1 1 calc R . .
H19B H 0.3195 0.0555 0.6819 0.077 Uiso 1 1 calc R . .
H19C H 0.3827 0.0516 0.7369 0.077 Uiso 1 1 calc R . .
C20 C 0.5348(8) -0.0298(7) 0.6939(4) 0.035(2) Uani 1 1 d . . .
H20A H 0.5903 -0.0316 0.6701 0.052 Uiso 1 1 calc R . .
H20B H 0.5137 -0.0930 0.7015 0.052 Uiso 1 1 calc R . .
H20C H 0.5501 0.0009 0.7292 0.052 Uiso 1 1 calc R . .
C21 C 0.5095(7) 0.0798(8) 0.5349(4) 0.032(2) Uani 1 1 d . A .
H21A H 0.5084 0.0126 0.5424 0.039 Uiso 1 1 calc R . .
H21B H 0.4439 0.1011 0.5339 0.039 Uiso 1 1 calc R . .
C22 C 0.5515(7) 0.0944(7) 0.4765(4) 0.031(2) Uani 1 1 d . . .
H22 H 0.6208 0.1001 0.4805 0.037 Uiso 1 1 calc R . .
C23 C 0.5309(10) 0.0082(8) 0.4420(5) 0.047(3) Uani 1 1 d . . .
H23A H 0.5604 -0.0455 0.4595 0.070 Uiso 1 1 calc R . .
H23B H 0.5557 0.0162 0.4042 0.070 Uiso 1 1 calc R . .
H23C H 0.4633 -0.0014 0.4401 0.070 Uiso 1 1 calc R . .
C24 C 0.5154(8) 0.1815(9) 0.4478(4) 0.042(3) Uani 1 1 d . . .
H24A H 0.5413 0.1852 0.4100 0.063 Uiso 1 1 calc R . .
H24B H 0.5347 0.2360 0.4691 0.063 Uiso 1 1 calc R . .
H24C H 0.4472 0.1793 0.4457 0.063 Uiso 1 1 calc R . .
O2 O 0.6602(4) 0.0929(5) 0.6060(3) 0.0257(14) Uani 1 1 d . A .
P2 P 0.56714(15) 0.13652(19) 0.59350(9) 0.0257(5) Uani 1 1 d . . .
C25 C 0.9329(13) 0.0425(19) 0.7617(12) 0.046(5) Uani 0.374(11) 1 d PDU A 1
H25A H 0.9588 0.0907 0.7369 0.055 Uiso 0.374(11) 1 calc PR A 1
H25B H 0.9304 0.0679 0.8000 0.055 Uiso 0.374(11) 1 calc PR A 1
C26 C 0.9980(19) -0.043(2) 0.7609(12) 0.056(5) Uani 0.374(11) 1 d PDU A 1
H26 H 0.9675 -0.0965 0.7801 0.068 Uiso 0.374(11) 1 calc PR A 1
C27 C 1.091(2) -0.015(4) 0.7924(18) 0.061(8) Uani 0.374(11) 1 d PDU A 1
H27A H 1.1390 -0.0617 0.7860 0.092 Uiso 0.374(11) 1 calc PR A 1
H27B H 1.0787 -0.0095 0.8325 0.092 Uiso 0.374(11) 1 calc PR A 1
H27C H 1.1130 0.0450 0.7782 0.092 Uiso 0.374(11) 1 calc PR A 1
C28 C 1.033(3) -0.072(3) 0.7032(13) 0.063(8) Uani 0.374(11) 1 d PDU A 1
H28A H 0.9798 -0.0902 0.6800 0.094 Uiso 0.374(11) 1 calc PR A 1
H28B H 1.0759 -0.1243 0.7070 0.094 Uiso 0.374(11) 1 calc PR A 1
H28C H 1.0655 -0.0200 0.6858 0.094 Uiso 0.374(11) 1 calc PR A 1
C29 C 0.7746(19) -0.0775(12) 0.7823(9) 0.038(4) Uani 0.374(11) 1 d PDU A 1
H29A H 0.8018 -0.0707 0.8201 0.046 Uiso 0.374(11) 1 calc PR A 1
H29B H 0.7065 -0.0683 0.7860 0.046 Uiso 0.374(11) 1 calc PR A 1
C30 C 0.7910(19) -0.1788(13) 0.7633(10) 0.041(4) Uani 0.374(11) 1 d PDU A 1
H30 H 0.8505 -0.1811 0.7415 0.049 Uiso 0.374(11) 1 calc PR A 1
C31 C 0.711(2) -0.207(2) 0.7248(13) 0.056(8) Uani 0.374(11) 1 d PDU A 1
H31A H 0.7097 -0.2745 0.7214 0.085 Uiso 0.374(11) 1 calc PR A 1
H31B H 0.7206 -0.1795 0.6879 0.085 Uiso 0.374(11) 1 calc PR A 1
H31C H 0.6519 -0.1854 0.7404 0.085 Uiso 0.374(11) 1 calc PR A 1
C32 C 0.7994(18) -0.2467(18) 0.8124(11) 0.033(6) Uani 0.374(11) 1 d PDU A 1
H32A H 0.8606 -0.2395 0.8301 0.049 Uiso 0.374(11) 1 calc PR A 1
H32B H 0.7926 -0.3101 0.7987 0.049 Uiso 0.374(11) 1 calc PR A 1
H32C H 0.7502 -0.2337 0.8397 0.049 Uiso 0.374(11) 1 calc PR A 1
C33 C 0.742(2) 0.1198(18) 0.7542(12) 0.067(6) Uani 0.374(11) 1 d PDU A 1
H33A H 0.7429 0.1596 0.7206 0.080 Uiso 0.374(11) 1 calc PR A 1
H33B H 0.6775 0.0980 0.7595 0.080 Uiso 0.374(11) 1 calc PR A 1
C34 C 0.769(3) 0.1786(19) 0.8042(12) 0.068(6) Uani 0.374(11) 1 d PDU A 1
H34 H 0.8382 0.1886 0.8041 0.082 Uiso 0.374(11) 1 calc PR A 1
C35 C 0.741(3) 0.133(3) 0.8592(12) 0.060(9) Uani 0.374(11) 1 d PDU A 1
H35A H 0.6761 0.1111 0.8564 0.090 Uiso 0.374(11) 1 calc PR A 1
H35B H 0.7452 0.1784 0.8895 0.090 Uiso 0.374(11) 1 calc PR A 1
H35C H 0.7820 0.0809 0.8670 0.090 Uiso 0.374(11) 1 calc PR A 1
C36 C 0.719(4) 0.274(2) 0.8002(16) 0.077(10) Uani 0.374(11) 1 d PDU A 1
H36A H 0.7247 0.2984 0.7621 0.115 Uiso 0.374(11) 1 calc PR A 1
H36B H 0.7475 0.3176 0.8265 0.115 Uiso 0.374(11) 1 calc PR A 1
H36C H 0.6526 0.2666 0.8094 0.115 Uiso 0.374(11) 1 calc PR A 1
O3 O 0.8111(16) -0.002(2) 0.6788(6) 0.023(4) Uani 0.374(11) 1 d PDU A 1
P3 P 0.8195(7) 0.0148(7) 0.7399(4) 0.0240(18) Uani 0.374(11) 1 d PDU A 1
C225 C 0.9461(11) 0.0196(15) 0.7690(8) 0.060(5) Uani 0.626(11) 1 d PDU A 2
H22A H 0.9592 0.0845 0.7586 0.072 Uiso 0.626(11) 1 calc PR A 2
H22B H 0.9387 0.0169 0.8100 0.072 Uiso 0.626(11) 1 calc PR A 2
C226 C 1.0292(14) -0.0415(18) 0.7516(8) 0.065(5) Uani 0.626(11) 1 d PDU A 2
H226 H 1.0068 -0.1069 0.7511 0.079 Uiso 0.626(11) 1 calc PR A 2
C227 C 1.1111(18) -0.036(2) 0.7952(11) 0.066(6) Uani 0.626(11) 1 d PDU A 2
H22C H 1.1496 -0.0914 0.7926 0.099 Uiso 0.626(11) 1 calc PR A 2
H22D H 1.0851 -0.0306 0.8329 0.099 Uiso 0.626(11) 1 calc PR A 2
H22E H 1.1495 0.0188 0.7873 0.099 Uiso 0.626(11) 1 calc PR A 2
C228 C 1.0734(17) -0.0219(17) 0.6947(8) 0.060(6) Uani 0.626(11) 1 d PDU A 2
H22F H 1.0257 -0.0266 0.6656 0.091 Uiso 0.626(11) 1 calc PR A 2
H22G H 1.1229 -0.0671 0.6875 0.091 Uiso 0.626(11) 1 calc PR A 2
H22H H 1.1000 0.0404 0.6946 0.091 Uiso 0.626(11) 1 calc PR A 2
C229 C 0.7838(12) -0.1174(10) 0.7559(6) 0.038(3) Uani 0.626(11) 1 d PDU A 2
H22I H 0.7164 -0.1038 0.7522 0.046 Uiso 0.626(11) 1 calc PR A 2
H22J H 0.7990 -0.1641 0.7272 0.046 Uiso 0.626(11) 1 calc PR A 2
C230 C 0.7976(13) -0.1644(10) 0.8134(6) 0.043(3) Uani 0.626(11) 1 d PDU A 2
H230 H 0.8659 -0.1727 0.8203 0.051 Uiso 0.626(11) 1 calc PR A 2
C231 C 0.751(2) -0.2589(14) 0.8121(11) 0.082(7) Uani 0.626(11) 1 d PDU A 2
H23D H 0.7392 -0.2795 0.8503 0.122 Uiso 0.626(11) 1 calc PR A 2
H23E H 0.7927 -0.3031 0.7935 0.122 Uiso 0.626(11) 1 calc PR A 2
H23F H 0.6923 -0.2548 0.7916 0.122 Uiso 0.626(11) 1 calc PR A 2
C232 C 0.7554(13) -0.1101(11) 0.8618(6) 0.037(4) Uani 0.626(11) 1 d PDU A 2
H23G H 0.6872 -0.1108 0.8588 0.055 Uiso 0.626(11) 1 calc PR A 2
H23H H 0.7777 -0.0461 0.8605 0.055 Uiso 0.626(11) 1 calc PR A 2
H23I H 0.7742 -0.1384 0.8972 0.055 Uiso 0.626(11) 1 calc PR A 2
C233 C 0.7550(14) 0.0794(13) 0.7601(9) 0.065(5) Uani 0.626(11) 1 d PDU A 2
H23J H 0.7232 0.0993 0.7255 0.078 Uiso 0.626(11) 1 calc PR A 2
H23K H 0.7072 0.0473 0.7828 0.078 Uiso 0.626(11) 1 calc PR A 2
C234 C 0.7782(19) 0.1657(15) 0.7910(9) 0.071(5) Uani 0.626(11) 1 d PDU A 2
H234 H 0.8431 0.1838 0.7801 0.085 Uiso 0.626(11) 1 calc PR A 2
C235 C 0.7755(19) 0.1597(15) 0.8550(8) 0.069(7) Uani 0.626(11) 1 d PDU A 2
H23L H 0.7157 0.1836 0.8686 0.103 Uiso 0.626(11) 1 calc PR A 2
H23M H 0.8266 0.1966 0.8707 0.103 Uiso 0.626(11) 1 calc PR A 2
H23N H 0.7826 0.0951 0.8665 0.103 Uiso 0.626(11) 1 calc PR A 2
C236 C 0.712(2) 0.2480(16) 0.7741(11) 0.085(8) Uani 0.626(11) 1 d PDU A 2
H23O H 0.6732 0.2295 0.7422 0.128 Uiso 0.626(11) 1 calc PR A 2
H23P H 0.7493 0.3020 0.7639 0.128 Uiso 0.626(11) 1 calc PR A 2
H23Q H 0.6712 0.2636 0.8057 0.128 Uiso 0.626(11) 1 calc PR A 2
O203 O 0.8404(9) 0.0011(11) 0.6754(4) 0.021(3) Uani 0.626(11) 1 d PDU A 2
P203 P 0.8443(5) -0.0155(5) 0.7377(3) 0.0338(15) Uani 0.626(11) 1 d PDU A 2
N11 N 0.7214(6) -0.0994(6) 0.5270(4) 0.033(2) Uani 1 1 d . . .
O11 O 0.7293(5) -0.0975(4) 0.5794(3) 0.0328(15) Uani 1 1 d . A .
O12 O 0.7495(5) -0.0287(5) 0.5005(3) 0.0326(16) Uani 1 1 d . A .
O13 O 0.6860(8) -0.1641(6) 0.5016(4) 0.061(2) Uani 1 1 d . A .
N21 N 0.8412(5) 0.1866(7) 0.4877(3) 0.037(2) Uani 1 1 d . A .
O21 O 0.9004(5) 0.1231(6) 0.4967(3) 0.0374(17) Uani 1 1 d . A .
O22 O 0.7713(5) 0.1905(7) 0.5201(3) 0.047(2) Uani 1 1 d . A .
O23 O 0.8495(5) 0.2434(7) 0.4491(3) 0.052(2) Uani 1 1 d . . .
N31 N 0.9218(6) 0.1945(6) 0.6526(3) 0.0297(18) Uani 1 1 d . A .
O31 O 0.8355(5) 0.2042(5) 0.6432(3) 0.0390(18) Uani 1 1 d . A .
O32 O 0.9650(5) 0.1338(6) 0.6241(3) 0.0410(19) Uani 1 1 d . A .
O33 O 0.9615(6) 0.2398(6) 0.6892(3) 0.047(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
Nd1 O203 2.350(11) . ?
Nd1 O1 2.359(5) . ?
Nd1 O2 2.378(6) . ?
Nd1 O3 2.423(18) . ?
Nd1 O31 2.560(7) . ?
Nd1 O32 2.559(7) . ?
Nd1 O22 2.557(8) . ?
Nd1 O12 2.564(7) . ?
Nd1 O11 2.583(7) . ?
Nd1 O21 2.592(7) . ?
Nd1 N31 2.967(8) . ?
Nd1 N21 2.996(8) . ?
C1 C2 1.541(14) . ?
C1 P1 1.787(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.526(14) . ?
C2 C3 1.563(13) . ?
C2 H2 1.0000 . ?
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 1.562(12) . ?
C5 P1 1.807(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.517(13) . ?
C6 C8 1.535(14) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.531(13) . ?
C9 P1 1.830(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(14) . ?
C10 C12 1.545(16) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1 P1 1.503(6) . ?
C13 C14 1.537(14) . ?
C13 P2 1.783(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.517(17) . ?
C14 C15 1.538(16) . ?
C14 H14 1.0000 . ?
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 C18 1.535(14) . ?
C17 P2 1.803(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.512(15) . ?
C18 C19 1.539(15) . ?
C18 H18 1.0000 . ?
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 1.538(13) . ?
C21 P2 1.826(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(14) . ?
C22 C24 1.528(15) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 P2 1.506(6) . ?
C25 C26 1.55(2) . ?
C25 P3 1.753(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.59(2) . ?
C26 C28 1.53(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.553(18) . ?
C29 P3 1.799(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.53(2) . ?
C30 C32 1.538(19) . ?
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 C34 1.52(2) . ?
C33 P3 1.911(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.53(2) . ?
C34 C36 1.56(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O3 P3 1.491(13) . ?
C225 C226 1.541(18) . ?
C225 P203 1.718(14) . ?
C225 H22A 0.9900 . ?
C225 H22B 0.9900 . ?
C226 C227 1.574(17) . ?
C226 C228 1.53(2) . ?
C226 H226 1.0000 . ?
C227 H22C 0.9800 . ?
C227 H22D 0.9800 . ?
C227 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C229 C230 1.550(15) . ?
C229 P203 1.765(13) . ?
C229 H22I 0.9900 . ?
C229 H22J 0.9900 . ?
C230 C231 1.519(19) . ?
C230 C232 1.527(17) . ?
C230 H230 1.0000 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23G 0.9800 . ?
C232 H23H 0.9800 . ?
C232 H23I 0.9800 . ?
C233 C234 1.490(19) . ?
C233 P203 1.953(15) . ?
C233 H23J 0.9900 . ?
C233 H23K 0.9900 . ?
C234 C235 1.537(19) . ?
C234 C236 1.578(19) . ?
C234 H234 1.0000 . ?
C235 H23L 0.9800 . ?
C235 H23M 0.9800 . ?
C235 H23N 0.9800 . ?
C236 H23O 0.9800 . ?
C236 H23P 0.9800 . ?
C236 H23Q 0.9800 . ?
O203 P203 1.515(10) . ?
N11 O13 1.227(11) . ?
N11 O12 1.270(11) . ?
N11 O11 1.263(11) . ?
N21 O23 1.245(11) . ?
N21 O21 1.269(12) . ?
N21 O22 1.269(10) . ?
N31 O33 1.236(10) . ?
N31 O32 1.273(11) . ?
N31 O31 1.266(11) . ?
 
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
O203 Nd1 O1 83.7(4) . . ?
O203 Nd1 O2 90.1(4) . . ?
O1 Nd1 O2 151.5(2) . . ?
O203 Nd1 O3 10.2(6) . . ?
O1 Nd1 O3 90.8(6) . . ?
O2 Nd1 O3 80.5(6) . . ?
O203 Nd1 O31 76.4(4) . . ?
O1 Nd1 O31 126.7(2) . . ?
O2 Nd1 O31 78.1(2) . . ?
O3 Nd1 O31 77.7(7) . . ?
O203 Nd1 O32 72.2(4) . . ?
O1 Nd1 O32 76.8(3) . . ?
O2 Nd1 O32 127.5(2) . . ?
O3 Nd1 O32 80.9(6) . . ?
O31 Nd1 O32 50.1(2) . . ?
O203 Nd1 O22 148.9(4) . . ?
O1 Nd1 O22 122.8(2) . . ?
O2 Nd1 O22 73.6(2) . . ?
O3 Nd1 O22 145.1(7) . . ?
O31 Nd1 O22 74.5(3) . . ?
O32 Nd1 O22 96.6(3) . . ?
O203 Nd1 O12 127.7(4) . . ?
O1 Nd1 O12 77.3(2) . . ?
O2 Nd1 O12 84.8(2) . . ?
O3 Nd1 O12 122.9(6) . . ?
O31 Nd1 O12 150.7(2) . . ?
O32 Nd1 O12 144.8(2) . . ?
O22 Nd1 O12 78.0(3) . . ?
O203 Nd1 O11 78.9(4) . . ?
O1 Nd1 O11 77.4(2) . . ?
O2 Nd1 O11 74.2(2) . . ?
O3 Nd1 O11 73.3(6) . . ?
O31 Nd1 O11 142.5(2) . . ?
O32 Nd1 O11 142.9(3) . . ?
O22 Nd1 O11 119.7(3) . . ?
O12 Nd1 O11 49.6(2) . . ?
O203 Nd1 O21 145.0(4) . . ?
O1 Nd1 O21 73.9(2) . . ?
O2 Nd1 O21 122.0(2) . . ?
O3 Nd1 O21 155.2(6) . . ?
O31 Nd1 O21 95.7(3) . . ?
O32 Nd1 O21 76.7(2) . . ?
O22 Nd1 O21 49.8(2) . . ?
O12 Nd1 O21 73.5(2) . . ?
O11 Nd1 O21 120.3(3) . . ?
O203 Nd1 N31 69.7(4) . . ?
O1 Nd1 N31 101.5(2) . . ?
O2 Nd1 N31 102.3(2) . . ?
O3 Nd1 N31 75.2(6) . . ?
O31 Nd1 N31 25.1(2) . . ?
O32 Nd1 N31 25.3(2) . . ?
O22 Nd1 N31 87.7(3) . . ?
O12 Nd1 N31 161.7(2) . . ?
O11 Nd1 N31 148.5(2) . . ?
O21 Nd1 N31 88.6(2) . . ?
O203 Nd1 N21 156.9(4) . . ?
O1 Nd1 N21 98.5(2) . . ?
O2 Nd1 N21 97.9(2) . . ?
O3 Nd1 N21 161.7(6) . . ?
O31 Nd1 N21 84.1(3) . . ?
O32 Nd1 N21 85.9(3) . . ?
O22 Nd1 N21 24.8(2) . . ?
O12 Nd1 N21 74.8(2) . . ?
O11 Nd1 N21 124.0(2) . . ?
O21 Nd1 N21 24.9(2) . . ?
N31 Nd1 N21 87.4(2) . . ?
C2 C1 P1 116.9(7) . . ?
C2 C1 H1A 108.1 . . ?
P1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
P1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C4 114.0(8) . . ?
C1 C2 C3 109.4(9) . . ?
C4 C2 C3 108.7(9) . . ?
C1 C2 H2 108.2 . . ?
C4 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 118.3(7) . . ?
C6 C5 H5A 107.7 . . ?
P1 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
P1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C7 C6 C8 108.6(9) . . ?
C7 C6 C5 114.5(8) . . ?
C8 C6 C5 109.7(9) . . ?
C7 C6 H6 108.0 . . ?
C8 C6 H6 108.0 . . ?
C5 C6 H6 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 116.0(8) . . ?
C10 C9 H9A 108.3 . . ?
P1 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
P1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 110.9(9) . . ?
C11 C10 C12 109.9(10) . . ?
C9 C10 C12 108.1(10) . . ?
C11 C10 H10 109.3 . . ?
C9 C10 H10 109.3 . . ?
C12 C10 H10 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 O1 Nd1 158.7(4) . . ?
O1 P1 C1 111.2(4) . . ?
O1 P1 C5 110.0(4) . . ?
C1 P1 C5 108.4(5) . . ?
O1 P1 C9 109.4(4) . . ?
C1 P1 C9 109.5(5) . . ?
C5 P1 C9 108.2(5) . . ?
C14 C13 P2 115.0(7) . . ?
C14 C13 H13A 108.5 . . ?
P2 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
P2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C16 C14 C15 109.1(11) . . ?
C16 C14 C13 111.7(9) . . ?
C15 C14 C13 110.5(9) . . ?
C16 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C13 C14 H14 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 116.2(7) . . ?
C18 C17 H17A 108.2 . . ?
P2 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
P2 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C20 C18 C17 112.8(8) . . ?
C20 C18 C19 109.4(8) . . ?
C17 C18 C19 110.6(10) . . ?
C20 C18 H18 108.0 . . ?
C17 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 117.5(7) . . ?
C22 C21 H21A 107.9 . . ?
P2 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
P2 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C24 111.4(8) . . ?
C23 C22 C21 107.7(9) . . ?
C24 C22 C21 113.0(8) . . ?
C23 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C21 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 O2 Nd1 153.0(4) . . ?
O2 P2 C13 110.5(4) . . ?
O2 P2 C17 111.9(4) . . ?
C13 P2 C17 108.6(5) . . ?
O2 P2 C21 111.4(4) . . ?
C13 P2 C21 110.3(5) . . ?
C17 P2 C21 104.0(5) . . ?
C26 C25 P3 111.8(16) . . ?
C26 C25 H25A 109.3 . . ?
P3 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
P3 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 107(2) . . ?
C25 C26 C28 115(2) . . ?
C27 C26 C28 103(2) . . ?
C25 C26 H26 110.4 . . ?
C27 C26 H26 110.4 . . ?
C28 C26 H26 110.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P3 118.8(15) . . ?
C30 C29 H29A 107.6 . . ?
P3 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
P3 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C31 C30 C32 110.5(18) . . ?
C31 C30 C29 108.5(19) . . ?
C32 C30 C29 113.0(18) . . ?
C31 C30 H30 108.3 . . ?
C32 C30 H30 108.3 . . ?
C29 C30 H30 108.3 . . ?
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 . . ?
C34 C33 P3 116.2(17) . . ?
C34 C33 H33A 108.2 . . ?
P3 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
P3 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 112(2) . . ?
C33 C34 C36 109(2) . . ?
C35 C34 C36 108(2) . . ?
C33 C34 H34 109.2 . . ?
C35 C34 H34 109.2 . . ?
C36 C34 H34 109.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 O3 Nd1 148.8(17) . . ?
O3 P3 C25 113.9(13) . . ?
O3 P3 C29 113.9(13) . . ?
C25 P3 C29 109.4(12) . . ?
O3 P3 C33 105.1(12) . . ?
C25 P3 C33 107.5(12) . . ?
C29 P3 C33 106.4(12) . . ?
C226 C225 P203 111.6(13) . . ?
C226 C225 H22A 109.3 . . ?
P203 C225 H22A 109.3 . . ?
C226 C225 H22B 109.3 . . ?
P203 C225 H22B 109.3 . . ?
H22A C225 H22B 108.0 . . ?
C225 C226 C227 111.4(15) . . ?
C225 C226 C228 117.1(16) . . ?
C227 C226 C228 105.9(17) . . ?
C225 C226 H226 107.3 . . ?
C227 C226 H226 107.3 . . ?
C228 C226 H226 107.4 . . ?
C226 C227 H22C 109.5 . . ?
C226 C227 H22D 109.5 . . ?
H22C C227 H22D 109.5 . . ?
C226 C227 H22E 109.5 . . ?
H22C C227 H22E 109.5 . . ?
H22D C227 H22E 109.5 . . ?
C226 C228 H22F 109.5 . . ?
C226 C228 H22G 109.5 . . ?
H22F C228 H22G 109.5 . . ?
C226 C228 H22H 109.5 . . ?
H22F C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C230 C229 P203 121.7(11) . . ?
C230 C229 H22I 106.9 . . ?
P203 C229 H22I 106.9 . . ?
C230 C229 H22J 106.9 . . ?
P203 C229 H22J 106.9 . . ?
H22I C229 H22J 106.7 . . ?
C231 C230 C232 107.9(15) . . ?
C231 C230 C229 108.8(15) . . ?
C232 C230 C229 113.5(13) . . ?
C231 C230 H230 108.9 . . ?
C232 C230 H230 108.8 . . ?
C229 C230 H230 108.8 . . ?
C230 C231 H23D 109.5 . . ?
C230 C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
C230 C231 H23F 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C230 C232 H23G 109.5 . . ?
C230 C232 H23H 109.5 . . ?
H23G C232 H23H 109.5 . . ?
C230 C232 H23I 109.5 . . ?
H23G C232 H23I 109.5 . . ?
H23H C232 H23I 109.5 . . ?
C234 C233 P203 125.5(14) . . ?
C234 C233 H23J 106.0 . . ?
P203 C233 H23J 106.0 . . ?
C234 C233 H23K 106.0 . . ?
P203 C233 H23K 106.0 . . ?
H23J C233 H23K 106.3 . . ?
C233 C234 C235 116.2(18) . . ?
C233 C234 C236 111.7(16) . . ?
C235 C234 C236 106.5(15) . . ?
C233 C234 H234 107.3 . . ?
C235 C234 H234 107.3 . . ?
C236 C234 H234 107.3 . . ?
C234 C235 H23L 109.5 . . ?
C234 C235 H23M 109.5 . . ?
H23L C235 H23M 109.5 . . ?
C234 C235 H23N 109.5 . . ?
H23L C235 H23N 109.5 . . ?
H23M C235 H23N 109.5 . . ?
C234 C236 H23O 109.5 . . ?
C234 C236 H23P 109.5 . . ?
H23O C236 H23P 109.5 . . ?
C234 C236 H23Q 109.5 . . ?
H23O C236 H23Q 109.5 . . ?
H23P C236 H23Q 109.5 . . ?
P203 O203 Nd1 167.4(10) . . ?
O203 P203 C225 114.6(9) . . ?
O203 P203 C229 111.0(8) . . ?
C225 P203 C229 123.8(9) . . ?
O203 P203 C233 97.8(9) . . ?
C225 P203 C233 103.2(9) . . ?
C229 P203 C233 101.4(9) . . ?
O13 N11 O12 119.9(9) . . ?
O13 N11 O11 123.2(9) . . ?
O12 N11 O11 116.8(8) . . ?
O13 N11 Nd1 176.4(8) . . ?
O12 N11 Nd1 58.1(4) . . ?
O11 N11 Nd1 59.0(4) . . ?
N11 O11 Nd1 96.3(5) . . ?
N11 O12 Nd1 97.0(5) . . ?
O23 N21 O21 122.7(8) . . ?
O23 N21 O22 120.1(9) . . ?
O21 N21 O22 117.2(8) . . ?
O23 N21 Nd1 177.1(8) . . ?
O21 N21 Nd1 59.4(5) . . ?
O22 N21 Nd1 57.8(5) . . ?
N21 O21 Nd1 95.6(5) . . ?
N21 O22 Nd1 97.4(6) . . ?
O33 N31 O32 121.6(9) . . ?
O33 N31 O31 121.2(9) . . ?
O32 N31 O31 117.1(8) . . ?
O33 N31 Nd1 167.7(7) . . ?
O32 N31 Nd1 59.1(4) . . ?
O31 N31 Nd1 59.1(5) . . ?
N31 O31 Nd1 95.8(6) . . ?
N31 O32 Nd1 95.6(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.984
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.984
_refine_diff_density_max    1.793
_refine_diff_density_min   -2.299
_refine_diff_density_rms    0.179
