data_2009src1246

#Data collected by Steve Lamond
#Dr. A. Platt 
#Two 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 Er N3 O12 P3'
_chemical_formula_weight          1008.21
 
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'
 'Er'  'Er'  -0.2586   4.9576
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            tetragonal
_symmetry_space_group_name_H-M    P4(1)2(1)2
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y+1/2, x+1/2, z+1/4'
 'y+1/2, -x+1/2, z+3/4'
 '-x+1/2, y+1/2, -z+1/4'
 'x+1/2, -y+1/2, -z+3/4'
 'y, x, -z'
 '-y, -x, -z+1/2'
 
_cell_length_a                    15.3066(7)
_cell_length_b                    15.3066(7)
_cell_length_c                    43.170(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      10114.3(9)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9043
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             'Pale Pink'
_exptl_crystal_size_max           0.46
_exptl_crystal_size_mid           0.34
_exptl_crystal_size_min           0.30
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.324
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4216
_exptl_absorpt_coefficient_mu     1.807
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.4903
_exptl_absorpt_correction_T_max   0.6132
_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: 0.5441 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             59748
_diffrn_reflns_av_R_equivalents   0.1594
_diffrn_reflns_av_sigmaI/netI     0.1340
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -49
_diffrn_reflns_limit_l_max        51
_diffrn_reflns_theta_min          2.98
_diffrn_reflns_theta_max          25.00
_reflns_number_total              8906
_reflns_number_gt                 5044
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.049(16)
_refine_ls_number_reflns          8906
_refine_ls_number_parameters      750
_refine_ls_number_restraints      982
_refine_ls_R_factor_all           0.1423
_refine_ls_R_factor_gt            0.0637
_refine_ls_wR_factor_ref          0.1370
_refine_ls_wR_factor_gt           0.1138
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.026
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Er1 Er 0.53355(3) 0.99207(3) 0.151746(8) 0.05523(17) Uani 1 1 d . A .
C1 C 0.5112(6) 1.1128(5) 0.25898(19) 0.059(3) Uani 1 1 d DU A .
H1A H 0.5280 1.0992 0.2806 0.071 Uiso 1 1 calc R . .
H1B H 0.5487 1.1617 0.2520 0.071 Uiso 1 1 calc R . .
C2 C 0.4161(6) 1.1453(6) 0.2593(2) 0.061(3) Uani 1 1 d DU . .
H2 H 0.3777 1.0946 0.2646 0.073 Uiso 1 1 calc R . .
C3 C 0.3885(8) 1.1793(8) 0.2274(2) 0.091(4) Uani 1 1 d DU . .
H3A H 0.3300 1.2050 0.2288 0.136 Uiso 1 1 calc R . .
H3B H 0.3877 1.1308 0.2126 0.136 Uiso 1 1 calc R . .
H3C H 0.4301 1.2238 0.2204 0.136 Uiso 1 1 calc R . .
C4 C 0.4031(7) 1.2134(7) 0.2833(2) 0.077(4) Uani 1 1 d DU . .
H4A H 0.4417 1.2631 0.2791 0.116 Uiso 1 1 calc R . .
H4B H 0.4168 1.1891 0.3038 0.116 Uiso 1 1 calc R . .
H4C H 0.3422 1.2330 0.2830 0.116 Uiso 1 1 calc R . .
C5 C 0.6367(5) 0.9711(6) 0.24995(19) 0.059(3) Uani 1 1 d DU A .
H5A H 0.6372 0.9775 0.2728 0.071 Uiso 1 1 calc R . .
H5B H 0.6354 0.9077 0.2453 0.071 Uiso 1 1 calc R . .
C6 C 0.7227(7) 1.0083(9) 0.2373(3) 0.109(4) Uani 1 1 d DU . .
H6 H 0.7229 1.0046 0.2142 0.130 Uiso 1 1 calc R . .
C7 C 0.7341(9) 1.0997(10) 0.2469(3) 0.144(7) Uani 1 1 d DU . .
H7A H 0.6792 1.1315 0.2438 0.216 Uiso 1 1 calc R . .
H7B H 0.7802 1.1267 0.2345 0.216 Uiso 1 1 calc R . .
H7C H 0.7503 1.1017 0.2689 0.216 Uiso 1 1 calc R . .
C8 C 0.7979(8) 0.9525(11) 0.2505(4) 0.175(8) Uani 1 1 d DU . .
H8A H 0.8490 0.9573 0.2370 0.263 Uiso 1 1 calc R . .
H8B H 0.7794 0.8913 0.2517 0.263 Uiso 1 1 calc R . .
H8C H 0.8130 0.9734 0.2713 0.263 Uiso 1 1 calc R . .
C9 C 0.4537(6) 0.9384(6) 0.24177(18) 0.064(3) Uani 1 1 d DU A .
H9A H 0.4000 0.9595 0.2314 0.077 Uiso 1 1 calc R . .
H9B H 0.4719 0.8844 0.2309 0.077 Uiso 1 1 calc R . .
C10 C 0.4289(7) 0.9129(7) 0.2748(2) 0.071(3) Uani 1 1 d DU . .
H10 H 0.4381 0.9643 0.2887 0.086 Uiso 1 1 calc R . .
C11 C 0.4865(8) 0.8361(7) 0.2863(2) 0.093(4) Uani 1 1 d DU . .
H11A H 0.4714 0.8222 0.3078 0.139 Uiso 1 1 calc R . .
H11B H 0.5482 0.8528 0.2851 0.139 Uiso 1 1 calc R . .
H11C H 0.4763 0.7848 0.2732 0.139 Uiso 1 1 calc R . .
C12 C 0.3371(7) 0.8837(8) 0.2774(2) 0.089(4) Uani 1 1 d DU . .
H12A H 0.3272 0.8344 0.2633 0.133 Uiso 1 1 calc R . .
H12B H 0.2981 0.9319 0.2718 0.133 Uiso 1 1 calc R . .
H12C H 0.3253 0.8653 0.2987 0.133 Uiso 1 1 calc R . .
O1 O 0.5436(4) 1.0410(4) 0.20151(11) 0.0550(17) Uani 1 1 d DU A .
P1 P 0.53737(16) 1.01877(17) 0.23549(5) 0.0566(7) Uani 1 1 d DU . .
C13 C 0.6552(13) 1.2557(19) 0.1101(5) 0.060(7) Uani 0.540(10) 1 d PDU A 1
H13A H 0.6693 1.3165 0.1162 0.071 Uiso 0.540(10) 1 calc PR A 1
H13B H 0.7036 1.2348 0.0968 0.071 Uiso 0.540(10) 1 calc PR A 1
C14 C 0.5719(13) 1.2580(16) 0.0904(5) 0.080(8) Uani 0.540(10) 1 d PDU A 1
H14 H 0.5601 1.1957 0.0847 0.096 Uiso 0.540(10) 1 calc PR A 1
C15 C 0.5904(14) 1.3061(18) 0.0588(4) 0.117(10) Uani 0.540(10) 1 d PDU A 1
H15A H 0.5403 1.2987 0.0449 0.176 Uiso 0.540(10) 1 calc PR A 1
H15B H 0.6427 1.2812 0.0492 0.176 Uiso 0.540(10) 1 calc PR A 1
H15C H 0.5998 1.3685 0.0627 0.176 Uiso 0.540(10) 1 calc PR A 1
C16 C 0.4908(12) 1.2897(14) 0.1043(4) 0.083(7) Uani 0.540(10) 1 d PDU A 1
H16A H 0.5002 1.3481 0.1129 0.124 Uiso 0.540(10) 1 calc PR A 1
H16B H 0.4726 1.2498 0.1208 0.124 Uiso 0.540(10) 1 calc PR A 1
H16C H 0.4451 1.2923 0.0884 0.124 Uiso 0.540(10) 1 calc PR A 1
C17 C 0.5966(17) 1.2492(18) 0.1756(6) 0.076(7) Uani 0.540(10) 1 d PDU A 1
H17A H 0.5334 1.2482 0.1707 0.091 Uiso 0.540(10) 1 calc PR A 1
H17B H 0.6044 1.2153 0.1950 0.091 Uiso 0.540(10) 1 calc PR A 1
C18 C 0.6220(17) 1.3450(18) 0.1827(6) 0.097(7) Uani 0.540(10) 1 d PDU A 1
H18 H 0.6392 1.3769 0.1634 0.116 Uiso 0.540(10) 1 calc PR A 1
C19 C 0.5468(17) 1.389(2) 0.1988(8) 0.137(12) Uani 0.540(10) 1 d PDU A 1
H19A H 0.4977 1.3950 0.1843 0.206 Uiso 0.540(10) 1 calc PR A 1
H19B H 0.5650 1.4475 0.2057 0.206 Uiso 0.540(10) 1 calc PR A 1
H19C H 0.5288 1.3544 0.2167 0.206 Uiso 0.540(10) 1 calc PR A 1
C20 C 0.6934(17) 1.3498(19) 0.2071(8) 0.140(11) Uani 0.540(10) 1 d PDU A 1
H20A H 0.7182 1.4088 0.2075 0.210 Uiso 0.540(10) 1 calc PR A 1
H20B H 0.7394 1.3076 0.2022 0.210 Uiso 0.540(10) 1 calc PR A 1
H20C H 0.6686 1.3361 0.2275 0.210 Uiso 0.540(10) 1 calc PR A 1
C21 C 0.7627(14) 1.173(2) 0.1575(5) 0.088(7) Uani 0.540(10) 1 d PDU A 1
H21A H 0.7905 1.2316 0.1580 0.105 Uiso 0.540(10) 1 calc PR A 1
H21B H 0.7579 1.1537 0.1793 0.105 Uiso 0.540(10) 1 calc PR A 1
C22 C 0.8283(13) 1.1129(19) 0.1423(5) 0.112(7) Uani 0.540(10) 1 d PDU A 1
H22 H 0.8117 1.0504 0.1456 0.134 Uiso 0.540(10) 1 calc PR A 1
C23 C 0.9237(11) 1.1320(12) 0.1561(5) 0.063(7) Uani 0.540(10) 1 d PDU A 1
H23A H 0.9665 1.0941 0.1459 0.095 Uiso 0.540(10) 1 calc PR A 1
H23B H 0.9238 1.1204 0.1784 0.095 Uiso 0.540(10) 1 calc PR A 1
H23C H 0.9391 1.1933 0.1524 0.095 Uiso 0.540(10) 1 calc PR A 1
C24 C 0.8456(18) 1.130(2) 0.1094(5) 0.126(11) Uani 0.540(10) 1 d PDU A 1
H24A H 0.7901 1.1335 0.0981 0.189 Uiso 0.540(10) 1 calc PR A 1
H24B H 0.8808 1.0820 0.1008 0.189 Uiso 0.540(10) 1 calc PR A 1
H24C H 0.8774 1.1849 0.1072 0.189 Uiso 0.540(10) 1 calc PR A 1
O2 O 0.6079(18) 1.1059(15) 0.1391(6) 0.052(6) Uani 0.540(10) 1 d PDU A 1
P2 P 0.6540(12) 1.1903(12) 0.1445(4) 0.058(4) Uani 0.540(10) 1 d PDU A 1
C113 C 0.6703(15) 1.270(2) 0.1171(6) 0.058(8) Uani 0.460(10) 1 d PDU A 2
H11D H 0.7025 1.3237 0.1223 0.069 Uiso 0.460(10) 1 calc PR A 2
H11E H 0.7025 1.2396 0.1003 0.069 Uiso 0.460(10) 1 calc PR A 2
C114 C 0.5782(16) 1.2946(13) 0.1051(5) 0.063(7) Uani 0.460(10) 1 d PDU A 2
H114 H 0.5367 1.2896 0.1229 0.075 Uiso 0.460(10) 1 calc PR A 2
C115 C 0.551(2) 1.2246(14) 0.0804(6) 0.073(9) Uani 0.460(10) 1 d PDU A 2
H11F H 0.4872 1.2240 0.0783 0.110 Uiso 0.460(10) 1 calc PR A 2
H11G H 0.5712 1.1668 0.0870 0.110 Uiso 0.460(10) 1 calc PR A 2
H11H H 0.5774 1.2393 0.0604 0.110 Uiso 0.460(10) 1 calc PR A 2
C116 C 0.5715(16) 1.3832(11) 0.0931(6) 0.090(10) Uani 0.460(10) 1 d PDU A 2
H11I H 0.6063 1.3883 0.0742 0.135 Uiso 0.460(10) 1 calc PR A 2
H11J H 0.5935 1.4244 0.1087 0.135 Uiso 0.460(10) 1 calc PR A 2
H11K H 0.5103 1.3965 0.0885 0.135 Uiso 0.460(10) 1 calc PR A 2
C117 C 0.609(2) 1.2555(19) 0.1814(7) 0.078(8) Uani 0.460(10) 1 d PDU A 2
H11L H 0.5470 1.2388 0.1796 0.094 Uiso 0.460(10) 1 calc PR A 2
H11M H 0.6308 1.2325 0.2015 0.094 Uiso 0.460(10) 1 calc PR A 2
C118 C 0.6140(17) 1.356(2) 0.1828(8) 0.095(7) Uani 0.460(10) 1 d PDU A 2
H118 H 0.5831 1.3809 0.1643 0.114 Uiso 0.460(10) 1 calc PR A 2
C119 C 0.570(2) 1.388(3) 0.2114(8) 0.140(14) Uani 0.460(10) 1 d PDU A 2
H11N H 0.5062 1.3846 0.2087 0.210 Uiso 0.460(10) 1 calc PR A 2
H11O H 0.5863 1.4490 0.2153 0.210 Uiso 0.460(10) 1 calc PR A 2
H11P H 0.5872 1.3519 0.2291 0.210 Uiso 0.460(10) 1 calc PR A 2
C120 C 0.7074(17) 1.388(2) 0.1827(8) 0.104(10) Uani 0.460(10) 1 d PDU A 2
H12D H 0.7110 1.4440 0.1939 0.155 Uiso 0.460(10) 1 calc PR A 2
H12E H 0.7268 1.3969 0.1612 0.155 Uiso 0.460(10) 1 calc PR A 2
H12F H 0.7449 1.3451 0.1928 0.155 Uiso 0.460(10) 1 calc PR A 2
C121 C 0.7805(17) 1.187(2) 0.1617(7) 0.103(8) Uani 0.460(10) 1 d PDU A 2
H12G H 0.8058 1.2461 0.1641 0.123 Uiso 0.460(10) 1 calc PR A 2
H12H H 0.7812 1.1591 0.1824 0.123 Uiso 0.460(10) 1 calc PR A 2
C122 C 0.8414(17) 1.135(2) 0.1410(7) 0.111(8) Uani 0.460(10) 1 d PDU A 2
H122 H 0.8797 1.1765 0.1293 0.133 Uiso 0.460(10) 1 calc PR A 2
C123 C 0.900(2) 1.075(2) 0.1620(8) 0.151(13) Uani 0.460(10) 1 d PDU A 2
H12I H 0.8658 1.0527 0.1795 0.226 Uiso 0.460(10) 1 calc PR A 2
H12J H 0.9500 1.1086 0.1699 0.226 Uiso 0.460(10) 1 calc PR A 2
H12K H 0.9221 1.0254 0.1498 0.226 Uiso 0.460(10) 1 calc PR A 2
C124 C 0.8074(17) 1.070(2) 0.1197(6) 0.091(9) Uani 0.460(10) 1 d PDU A 2
H12L H 0.7908 1.0172 0.1313 0.137 Uiso 0.460(10) 1 calc PR A 2
H12M H 0.8524 1.0546 0.1044 0.137 Uiso 0.460(10) 1 calc PR A 2
H12N H 0.7560 1.0930 0.1090 0.137 Uiso 0.460(10) 1 calc PR A 2
O102 O 0.630(2) 1.1133(18) 0.1444(8) 0.055(7) Uani 0.460(10) 1 d PDU A 2
P102 P 0.6691(14) 1.2000(14) 0.1506(4) 0.056(4) Uani 0.460(10) 1 d PDU A 2
C25 C 0.2460(16) 0.8739(13) 0.1808(5) 0.086(6) Uani 0.655(9) 1 d PDU A 1
H25A H 0.2018 0.8345 0.1716 0.103 Uiso 0.655(9) 1 calc PR A 1
H25B H 0.2637 0.8476 0.2007 0.103 Uiso 0.655(9) 1 calc PR A 1
C26 C 0.2001(16) 0.9592(15) 0.1882(6) 0.135(7) Uani 0.655(9) 1 d PDU A 1
H26 H 0.1725 0.9727 0.1677 0.162 Uiso 0.655(9) 1 calc PR A 1
C27 C 0.1162(15) 0.9414(15) 0.2087(6) 0.162(11) Uani 0.655(9) 1 d PDU A 1
H27A H 0.1315 0.9470 0.2307 0.243 Uiso 0.655(9) 1 calc PR A 1
H27B H 0.0946 0.8823 0.2047 0.243 Uiso 0.655(9) 1 calc PR A 1
H27C H 0.0707 0.9840 0.2035 0.243 Uiso 0.655(9) 1 calc PR A 1
C28 C 0.2366(14) 1.0417(15) 0.1959(6) 0.147(9) Uani 0.655(9) 1 d PDU A 1
H28A H 0.2034 1.0678 0.2129 0.220 Uiso 0.655(9) 1 calc PR A 1
H28B H 0.2341 1.0803 0.1778 0.220 Uiso 0.655(9) 1 calc PR A 1
H28C H 0.2976 1.0340 0.2022 0.220 Uiso 0.655(9) 1 calc PR A 1
C29 C 0.3102(12) 0.8900(12) 0.1154(3) 0.094(7) Uani 0.655(9) 1 d PDU A 1
H29A H 0.2829 0.9485 0.1138 0.113 Uiso 0.655(9) 1 calc PR A 1
H29B H 0.3646 0.8914 0.1031 0.113 Uiso 0.655(9) 1 calc PR A 1
C30 C 0.2480(12) 0.8231(12) 0.1007(4) 0.094(6) Uani 0.655(9) 1 d PDU A 1
H30 H 0.2258 0.7850 0.1178 0.113 Uiso 0.655(9) 1 calc PR A 1
C31 C 0.1713(15) 0.8658(15) 0.0864(6) 0.109(9) Uani 0.655(9) 1 d PDU A 1
H31A H 0.1372 0.8955 0.1025 0.163 Uiso 0.655(9) 1 calc PR A 1
H31B H 0.1349 0.8217 0.0763 0.163 Uiso 0.655(9) 1 calc PR A 1
H31C H 0.1910 0.9087 0.0711 0.163 Uiso 0.655(9) 1 calc PR A 1
C32 C 0.2940(13) 0.7644(13) 0.0777(5) 0.142(9) Uani 0.655(9) 1 d PDU A 1
H32A H 0.2551 0.7162 0.0719 0.213 Uiso 0.655(9) 1 calc PR A 1
H32B H 0.3472 0.7407 0.0872 0.213 Uiso 0.655(9) 1 calc PR A 1
H32C H 0.3094 0.7981 0.0592 0.213 Uiso 0.655(9) 1 calc PR A 1
C33 C 0.3831(15) 0.7626(10) 0.1559(5) 0.115(8) Uani 0.655(9) 1 d PDU A 1
H33A H 0.3356 0.7241 0.1483 0.139 Uiso 0.655(9) 1 calc PR A 1
H33B H 0.4291 0.7616 0.1398 0.139 Uiso 0.655(9) 1 calc PR A 1
C34 C 0.4207(14) 0.7189(16) 0.1834(6) 0.128(8) Uani 0.655(9) 1 d PDU A 1
H34 H 0.4417 0.7703 0.1956 0.153 Uiso 0.655(9) 1 calc PR A 1
C35 C 0.3514(16) 0.6798(15) 0.2059(5) 0.126(10) Uani 0.655(9) 1 d PDU A 1
H35A H 0.3330 0.6223 0.1983 0.189 Uiso 0.655(9) 1 calc PR A 1
H35B H 0.3008 0.7188 0.2069 0.189 Uiso 0.655(9) 1 calc PR A 1
H35C H 0.3770 0.6736 0.2266 0.189 Uiso 0.655(9) 1 calc PR A 1
C36 C 0.4970(16) 0.6612(17) 0.1852(6) 0.194(13) Uani 0.655(9) 1 d PDU A 1
H36A H 0.4795 0.6014 0.1799 0.292 Uiso 0.655(9) 1 calc PR A 1
H36B H 0.5207 0.6623 0.2063 0.292 Uiso 0.655(9) 1 calc PR A 1
H36C H 0.5417 0.6812 0.1706 0.292 Uiso 0.655(9) 1 calc PR A 1
O3 O 0.4058(15) 0.9366(13) 0.1661(6) 0.055(4) Uani 0.655(9) 1 d PDU A 1
P3 P 0.3394(9) 0.8715(8) 0.1559(2) 0.071(3) Uani 0.655(9) 1 d PDU A 1
C125 C 0.234(4) 0.880(3) 0.1885(9) 0.109(9) Uani 0.345(9) 1 d PDU A 2
H12O H 0.1959 0.8279 0.1881 0.131 Uiso 0.345(9) 1 calc PR A 2
H12P H 0.2658 0.8808 0.2084 0.131 Uiso 0.345(9) 1 calc PR A 2
C126 C 0.178(3) 0.963(2) 0.1856(9) 0.150(10) Uani 0.345(9) 1 d PDU A 2
H126 H 0.1234 0.9407 0.1754 0.180 Uiso 0.345(9) 1 calc PR A 2
C127 C 0.143(3) 0.996(3) 0.2172(9) 0.188(16) Uani 0.345(9) 1 d PDU A 2
H12Q H 0.1554 0.9522 0.2332 0.282 Uiso 0.345(9) 1 calc PR A 2
H12R H 0.0793 1.0045 0.2159 0.282 Uiso 0.345(9) 1 calc PR A 2
H12S H 0.1710 1.0511 0.2226 0.282 Uiso 0.345(9) 1 calc PR A 2
C128 C 0.204(3) 1.032(3) 0.1650(11) 0.166(16) Uani 0.345(9) 1 d PDU A 2
H12T H 0.2646 1.0214 0.1583 0.249 Uiso 0.345(9) 1 calc PR A 2
H12U H 0.2011 1.0881 0.1758 0.249 Uiso 0.345(9) 1 calc PR A 2
H12V H 0.1658 1.0330 0.1469 0.249 Uiso 0.345(9) 1 calc PR A 2
C129 C 0.2565(17) 0.9269(18) 0.1238(7) 0.092(10) Uani 0.345(9) 1 d PDU A 2
H12W H 0.2434 0.9885 0.1291 0.110 Uiso 0.345(9) 1 calc PR A 2
H12$ H 0.2972 0.9272 0.1060 0.110 Uiso 0.345(9) 1 calc PR A 2
C130 C 0.1703(18) 0.8808(19) 0.1140(7) 0.092(9) Uani 0.345(9) 1 d PDU A 2
H130 H 0.1447 0.8495 0.1322 0.110 Uiso 0.345(9) 1 calc PR A 2
C131 C 0.1085(18) 0.948(2) 0.1031(8) 0.105(13) Uani 0.345(9) 1 d PDU A 2
H13C H 0.0930 0.9868 0.1204 0.157 Uiso 0.345(9) 1 calc PR A 2
H13D H 0.0556 0.9201 0.0951 0.157 Uiso 0.345(9) 1 calc PR A 2
H13E H 0.1359 0.9826 0.0866 0.157 Uiso 0.345(9) 1 calc PR A 2
C132 C 0.187(3) 0.816(2) 0.0880(10) 0.091(13) Uani 0.345(9) 1 d PDU A 2
H13F H 0.1957 0.8478 0.0686 0.137 Uiso 0.345(9) 1 calc PR A 2
H13G H 0.1362 0.7772 0.0859 0.137 Uiso 0.345(9) 1 calc PR A 2
H13H H 0.2389 0.7815 0.0928 0.137 Uiso 0.345(9) 1 calc PR A 2
C133 C 0.328(2) 0.7645(15) 0.1462(7) 0.112(11) Uani 0.345(9) 1 d PDU A 2
H13I H 0.2696 0.7359 0.1457 0.135 Uiso 0.345(9) 1 calc PR A 2
H13J H 0.3499 0.7644 0.1246 0.135 Uiso 0.345(9) 1 calc PR A 2
C134 C 0.387(2) 0.7068(16) 0.1649(7) 0.101(9) Uani 0.345(9) 1 d PDU A 2
H134 H 0.4454 0.7344 0.1613 0.122 Uiso 0.345(9) 1 calc PR A 2
C135 C 0.375(4) 0.718(3) 0.2004(7) 0.146(16) Uani 0.345(9) 1 d PDU A 2
H13K H 0.3385 0.6705 0.2083 0.220 Uiso 0.345(9) 1 calc PR A 2
H13L H 0.3478 0.7741 0.2047 0.220 Uiso 0.345(9) 1 calc PR A 2
H13M H 0.4327 0.7153 0.2105 0.220 Uiso 0.345(9) 1 calc PR A 2
C136 C 0.4044(19) 0.6163(14) 0.1577(7) 0.068(10) Uani 0.345(9) 1 d PDU A 2
H13N H 0.4022 0.5816 0.1767 0.102 Uiso 0.345(9) 1 calc PR A 2
H13O H 0.4625 0.6111 0.1483 0.102 Uiso 0.345(9) 1 calc PR A 2
H13P H 0.3603 0.5948 0.1431 0.102 Uiso 0.345(9) 1 calc PR A 2
O103 O 0.392(3) 0.923(3) 0.1643(12) 0.057(8) Uani 0.345(9) 1 d PDU A 2
P103 P 0.3106(15) 0.8752(14) 0.1569(5) 0.066(6) Uani 0.345(9) 1 d PDU A 2
N11 N 0.4008(6) 1.1009(6) 0.1240(2) 0.071(3) Uani 1 1 d U A .
O11 O 0.4267(5) 1.1155(4) 0.15193(15) 0.067(2) Uani 1 1 d U A .
O12 O 0.4420(4) 1.0412(4) 0.10949(13) 0.0627(18) Uani 1 1 d U A .
O13 O 0.3438(6) 1.1430(5) 0.11191(15) 0.090(3) Uani 1 1 d U . .
N21 N 0.5675(7) 0.8930(7) 0.0960(2) 0.069(2) Uani 1 1 d U . .
O21 O 0.5223(5) 0.8645(4) 0.11834(15) 0.065(2) Uani 1 1 d U A .
O22 O 0.6048(5) 0.9673(6) 0.09967(15) 0.074(2) Uani 1 1 d U A .
O23 O 0.5768(5) 0.8515(5) 0.07180(15) 0.087(3) Uani 1 1 d U A .
N31 N 0.6503(7) 0.8653(6) 0.17992(19) 0.058(2) Uani 1 1 d U . .
O31 O 0.5686(5) 0.8626(4) 0.18378(14) 0.059(2) Uani 1 1 d U A .
O32 O 0.6752(5) 0.9270(5) 0.16093(14) 0.067(2) Uani 1 1 d U A .
O33 O 0.7018(5) 0.8159(5) 0.19234(14) 0.083(3) Uani 1 1 d U A .
 
 
_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
Er1 O2 2.15(2) . ?
Er1 O3 2.22(2) . ?
Er1 O1 2.280(5) . ?
Er1 O102 2.39(3) . ?
Er1 O32 2.419(7) . ?
Er1 O12 2.421(6) . ?
Er1 O21 2.434(6) . ?
Er1 O103 2.47(4) . ?
Er1 O31 2.476(6) . ?
Er1 O11 2.498(6) . ?
Er1 O22 2.527(6) . ?
Er1 N11 2.887(9) . ?
C1 C2 1.539(11) . ?
C1 P1 1.805(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.484(10) . ?
C2 C3 1.531(11) . ?
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 1.534(12) . ?
C5 P1 1.799(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.468(14) . ?
C6 C8 1.542(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 1.526(10) . ?
C9 P1 1.797(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.479(13) . ?
C10 C11 1.550(12) . ?
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 1.509(5) . ?
C13 C14 1.534(16) . ?
C13 P2 1.789(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.461(18) . ?
C14 C15 1.576(17) . ?
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 1.548(16) . ?
C17 P2 1.842(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.506(17) . ?
C18 C20 1.522(18) . ?
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 1.513(15) . ?
C21 P2 1.775(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.469(18) . ?
C22 C23 1.604(17) . ?
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 1.491(11) . ?
C113 C114 1.550(17) . ?
C113 P102 1.793(13) . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C114 C116 1.453(17) . ?
C114 C115 1.569(17) . ?
C114 H114 1.0000 . ?
C115 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C117 C118 1.546(17) . ?
C117 P102 1.827(13) . ?
C117 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C118 C119 1.492(18) . ?
C118 C120 1.512(18) . ?
C118 H118 1.0000 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C119 H11P 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 C122 1.516(16) . ?
C121 P102 1.783(14) . ?
C121 H12G 0.9900 . ?
C121 H12H 0.9900 . ?
C122 C124 1.456(18) . ?
C122 C123 1.580(18) . ?
C122 H122 1.0000 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
O102 P102 1.479(13) . ?
C25 C26 1.515(15) . ?
C25 P3 1.787(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.421(17) . ?
C26 C27 1.584(16) . ?
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 1.536(15) . ?
C29 P3 1.828(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.479(17) . ?
C30 C32 1.512(17) . ?
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 1.481(16) . ?
C33 P3 1.796(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.465(17) . ?
C34 C35 1.558(16) . ?
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 1.489(11) . ?
C125 C126 1.540(18) . ?
C125 P103 1.802(15) . ?
C125 H12O 0.9900 . ?
C125 H12P 0.9900 . ?
C126 C128 1.438(18) . ?
C126 C127 1.547(19) . ?
C126 H126 1.0000 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C128 H12V 0.9800 . ?
C129 C130 1.556(17) . ?
C129 P103 1.830(15) . ?
C129 H12W 0.9900 . ?
C129 H12$ 0.9900 . ?
C130 C131 1.477(19) . ?
C130 C132 1.52(2) . ?
C130 H130 1.0000 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.504(18) . ?
C133 P103 1.776(15) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 C136 1.444(18) . ?
C134 C135 1.552(18) . ?
C134 H134 1.0000 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
O103 P103 1.482(14) . ?
N11 O13 1.204(9) . ?
N11 O12 1.274(9) . ?
N11 O11 1.288(9) . ?
N21 O23 1.230(9) . ?
N21 O21 1.265(10) . ?
N21 O22 1.282(12) . ?
N31 O33 1.216(9) . ?
N31 O31 1.262(10) . ?
N31 O32 1.307(10) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Er1 O3 147.8(10) . . ?
O2 Er1 O1 86.4(7) . . ?
O3 Er1 O1 85.6(6) . . ?
O2 Er1 O102 8.8(15) . . ?
O3 Er1 O102 151.4(11) . . ?
O1 Er1 O102 80.2(8) . . ?
O2 Er1 O32 84.3(8) . . ?
O3 Er1 O32 125.9(6) . . ?
O1 Er1 O32 85.4(2) . . ?
O102 Er1 O32 77.7(9) . . ?
O2 Er1 O12 82.2(8) . . ?
O3 Er1 O12 79.5(6) . . ?
O1 Er1 O12 130.3(2) . . ?
O102 Er1 O12 90.9(9) . . ?
O32 Er1 O12 140.4(2) . . ?
O2 Er1 O21 122.5(7) . . ?
O3 Er1 O21 78.2(7) . . ?
O1 Er1 O21 145.8(2) . . ?
O102 Er1 O21 125.9(8) . . ?
O32 Er1 O21 80.2(2) . . ?
O12 Er1 O21 76.2(2) . . ?
O2 Er1 O103 150.1(13) . . ?
O3 Er1 O103 4.3(17) . . ?
O1 Er1 O103 89.6(11) . . ?
O102 Er1 O103 154.6(14) . . ?
O32 Er1 O103 124.9(10) . . ?
O12 Er1 O103 78.0(10) . . ?
O21 Er1 O103 74.0(12) . . ?
O2 Er1 O31 132.5(8) . . ?
O3 Er1 O31 74.3(6) . . ?
O1 Er1 O31 73.87(19) . . ?
O102 Er1 O31 124.1(9) . . ?
O32 Er1 O31 52.0(2) . . ?
O12 Er1 O31 142.7(2) . . ?
O21 Er1 O31 72.8(2) . . ?
O103 Er1 O31 73.9(10) . . ?
O2 Er1 O11 74.6(8) . . ?
O3 Er1 O11 73.2(6) . . ?
O1 Er1 O11 78.0(2) . . ?
O102 Er1 O11 79.5(9) . . ?
O32 Er1 O11 153.8(3) . . ?
O12 Er1 O11 52.3(2) . . ?
O21 Er1 O11 124.2(2) . . ?
O103 Er1 O11 75.6(11) . . ?
O31 Er1 O11 138.2(2) . . ?
O2 Er1 O22 70.6(7) . . ?
O3 Er1 O22 124.8(7) . . ?
O1 Er1 O22 149.1(2) . . ?
O102 Er1 O22 74.4(8) . . ?
O32 Er1 O22 72.4(2) . . ?
O12 Er1 O22 68.0(2) . . ?
O21 Er1 O22 51.9(2) . . ?
O103 Er1 O22 120.6(11) . . ?
O31 Er1 O22 106.4(2) . . ?
O11 Er1 O22 113.5(2) . . ?
O2 Er1 N11 78.5(8) . . ?
O3 Er1 N11 73.5(6) . . ?
O1 Er1 N11 104.4(2) . . ?
O102 Er1 N11 86.1(9) . . ?
O32 Er1 N11 159.4(3) . . ?
O12 Er1 N11 25.9(2) . . ?
O21 Er1 N11 99.6(2) . . ?
O103 Er1 N11 73.9(10) . . ?
O31 Er1 N11 147.8(3) . . ?
O11 Er1 N11 26.4(2) . . ?
O22 Er1 N11 91.2(2) . . ?
C2 C1 P1 118.2(6) . . ?
C2 C1 H1A 107.8 . . ?
P1 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
P1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C4 C2 C3 110.7(8) . . ?
C4 C2 C1 111.1(8) . . ?
C3 C2 C1 111.3(8) . . ?
C4 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
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 116.8(7) . . ?
C6 C5 H5A 108.1 . . ?
P1 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
P1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 110.8(10) . . ?
C7 C6 C8 109.6(11) . . ?
C5 C6 C8 107.6(10) . . ?
C7 C6 H6 109.6 . . ?
C5 C6 H6 109.6 . . ?
C8 C6 H6 109.6 . . ?
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 119.6(6) . . ?
C10 C9 H9A 107.4 . . ?
P1 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
P1 C9 H9B 107.4 . . ?
H9A C9 H9B 107.0 . . ?
C12 C10 C9 112.6(8) . . ?
C12 C10 C11 106.7(9) . . ?
C9 C10 C11 110.5(8) . . ?
C12 C10 H10 109.0 . . ?
C9 C10 H10 109.0 . . ?
C11 C10 H10 109.0 . . ?
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 Er1 146.9(3) . . ?
O1 P1 C9 110.3(3) . . ?
O1 P1 C5 112.1(4) . . ?
C9 P1 C5 105.8(4) . . ?
O1 P1 C1 112.3(4) . . ?
C9 P1 C1 107.7(4) . . ?
C5 P1 C1 108.4(4) . . ?
C14 C13 P2 117.6(13) . . ?
C14 C13 H13A 107.9 . . ?
P2 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
P2 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C16 C14 C13 119.1(19) . . ?
C16 C14 C15 110.6(16) . . ?
C13 C14 C15 109.9(15) . . ?
C16 C14 H14 105.3 . . ?
C13 C14 H14 105.3 . . ?
C15 C14 H14 105.3 . . ?
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 119.1(14) . . ?
C18 C17 H17A 107.5 . . ?
P2 C17 H17A 107.5 . . ?
C18 C17 H17B 107.5 . . ?
P2 C17 H17B 107.5 . . ?
H17A C17 H17B 107.0 . . ?
C19 C18 C20 101.9(16) . . ?
C19 C18 C17 109.0(16) . . ?
C20 C18 C17 111.2(19) . . ?
C19 C18 H18 111.4 . . ?
C20 C18 H18 111.4 . . ?
C17 C18 H18 111.4 . . ?
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 125.1(13) . . ?
C22 C21 H21A 106.0 . . ?
P2 C21 H21A 106.0 . . ?
C22 C21 H21B 106.0 . . ?
P2 C21 H21B 106.0 . . ?
H21A C21 H21B 106.3 . . ?
C24 C22 C21 115.5(19) . . ?
C24 C22 C23 99.4(17) . . ?
C21 C22 C23 109.4(16) . . ?
C24 C22 H22 110.7 . . ?
C21 C22 H22 110.7 . . ?
C23 C22 H22 110.7 . . ?
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 Er1 155.9(15) . . ?
O2 P2 C21 111.4(12) . . ?
O2 P2 C13 111.2(11) . . ?
C21 P2 C13 109.6(11) . . ?
O2 P2 C17 108.2(11) . . ?
C21 P2 C17 106.8(11) . . ?
C13 P2 C17 109.7(11) . . ?
C114 C113 P102 114.1(15) . . ?
C114 C113 H11D 108.7 . . ?
P102 C113 H11D 108.7 . . ?
C114 C113 H11E 108.7 . . ?
P102 C113 H11E 108.7 . . ?
H11D C113 H11E 107.6 . . ?
C116 C114 C113 114.4(17) . . ?
C116 C114 C115 112.1(17) . . ?
C113 C114 C115 107.5(18) . . ?
C116 C114 H114 107.5 . . ?
C113 C114 H114 107.5 . . ?
C115 C114 H114 107.5 . . ?
C114 C115 H11F 109.5 . . ?
C114 C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
H11F C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C114 C116 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
H11I C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C118 C117 P102 118.0(15) . . ?
C118 C117 H11L 107.8 . . ?
P102 C117 H11L 107.8 . . ?
C118 C117 H11M 107.8 . . ?
P102 C117 H11M 107.8 . . ?
H11L C117 H11M 107.2 . . ?
C119 C118 C120 109.1(19) . . ?
C119 C118 C117 110(2) . . ?
C120 C118 C117 111.6(18) . . ?
C119 C118 H118 108.8 . . ?
C120 C118 H118 108.8 . . ?
C117 C118 H118 108.8 . . ?
C118 C119 H11N 109.5 . . ?
C118 C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C118 C119 H11P 109.5 . . ?
H11N C119 H11P 109.5 . . ?
H11O C119 H11P 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C122 C121 P102 119.2(15) . . ?
C122 C121 H12G 107.5 . . ?
P102 C121 H12G 107.5 . . ?
C122 C121 H12H 107.5 . . ?
P102 C121 H12H 107.5 . . ?
H12G C121 H12H 107.0 . . ?
C124 C122 C121 121(2) . . ?
C124 C122 C123 99.5(19) . . ?
C121 C122 C123 108.6(18) . . ?
C124 C122 H122 109.1 . . ?
C121 C122 H122 109.1 . . ?
C123 C122 H122 109.1 . . ?
C122 C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C122 C123 H12K 109.5 . . ?
H12I C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
C122 C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
C122 C124 H12N 109.5 . . ?
H12L C124 H12N 109.5 . . ?
H12M C124 H12N 109.5 . . ?
P102 O102 Er1 157.0(19) . . ?
O102 P102 C121 109.5(13) . . ?
O102 P102 C113 113.0(14) . . ?
C121 P102 C113 105.9(12) . . ?
O102 P102 C117 110.3(13) . . ?
C121 P102 C117 109.6(12) . . ?
C113 P102 C117 108.4(12) . . ?
C26 C25 P3 121.1(13) . . ?
C26 C25 H25A 107.1 . . ?
P3 C25 H25A 107.1 . . ?
C26 C25 H25B 107.1 . . ?
P3 C25 H25B 107.1 . . ?
H25A C25 H25B 106.8 . . ?
C28 C26 C25 129(2) . . ?
C28 C26 C27 109.9(17) . . ?
C25 C26 C27 110.3(16) . . ?
C28 C26 H26 100.8 . . ?
C25 C26 H26 100.8 . . ?
C27 C26 H26 100.8 . . ?
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 116.3(11) . . ?
C30 C29 H29A 108.2 . . ?
P3 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
P3 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C32 111.1(14) . . ?
C31 C30 C29 111.6(15) . . ?
C32 C30 C29 112.3(15) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C29 C30 H30 107.2 . . ?
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 124.2(15) . . ?
C34 C33 H33A 106.3 . . ?
P3 C33 H33A 106.3 . . ?
C34 C33 H33B 106.3 . . ?
P3 C33 H33B 106.3 . . ?
H33A C33 H33B 106.4 . . ?
C36 C34 C33 129(2) . . ?
C36 C34 C35 106.1(15) . . ?
C33 C34 C35 114.1(17) . . ?
C36 C34 H34 101.1 . . ?
C33 C34 H34 101.1 . . ?
C35 C34 H34 101.1 . . ?
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 Er1 140.9(16) . . ?
O3 P3 C25 110.9(10) . . ?
O3 P3 C33 111.6(11) . . ?
C25 P3 C33 108.6(10) . . ?
O3 P3 C29 110.1(10) . . ?
C25 P3 C29 112.0(10) . . ?
C33 P3 C29 103.5(9) . . ?
C126 C125 P103 109.9(15) . . ?
C126 C125 H12O 109.7 . . ?
P103 C125 H12O 109.7 . . ?
C126 C125 H12P 109.7 . . ?
P103 C125 H12P 109.7 . . ?
H12O C125 H12P 108.2 . . ?
C128 C126 C125 119(2) . . ?
C128 C126 C127 114(2) . . ?
C125 C126 C127 113(2) . . ?
C128 C126 H126 102.4 . . ?
C125 C126 H126 102.4 . . ?
C127 C126 H126 102.4 . . ?
C126 C127 H12Q 109.5 . . ?
C126 C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C126 C127 H12S 109.5 . . ?
H12Q C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
C126 C128 H12T 109.5 . . ?
C126 C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C126 C128 H12V 109.5 . . ?
H12T C128 H12V 109.5 . . ?
H12U C128 H12V 109.5 . . ?
C130 C129 P103 113.6(16) . . ?
C130 C129 H12W 108.9 . . ?
P103 C129 H12W 108.9 . . ?
C130 C129 H12$ 108.9 . . ?
P103 C129 H12$ 108.9 . . ?
H12W C129 H12$ 107.7 . . ?
C131 C130 C132 109.1(19) . . ?
C131 C130 C129 108.2(19) . . ?
C132 C130 C129 111(2) . . ?
C131 C130 H130 109.5 . . ?
C132 C130 H130 109.5 . . ?
C129 C130 H130 109.5 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C134 C133 P103 120.6(17) . . ?
C134 C133 H13I 107.2 . . ?
P103 C133 H13I 107.2 . . ?
C134 C133 H13J 107.2 . . ?
P103 C133 H13J 107.2 . . ?
H13I C133 H13J 106.8 . . ?
C136 C134 C133 124(2) . . ?
C136 C134 C135 110(2) . . ?
C133 C134 C135 113(2) . . ?
C136 C134 H134 102.1 . . ?
C133 C134 H134 102.1 . . ?
C135 C134 H134 102.1 . . ?
C134 C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C135 H13M 109.5 . . ?
H13K C135 H13M 109.5 . . ?
H13L C135 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C134 C136 H13P 109.5 . . ?
H13N C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
P103 O103 Er1 154(3) . . ?
O103 P103 C133 113.7(16) . . ?
O103 P103 C125 111.4(16) . . ?
C133 P103 C125 109.5(14) . . ?
O103 P103 C129 109.8(16) . . ?
C133 P103 C129 106.0(13) . . ?
C125 P103 C129 106.1(13) . . ?
O13 N11 O12 121.9(9) . . ?
O13 N11 O11 122.4(9) . . ?
O12 N11 O11 115.6(8) . . ?
O13 N11 Er1 177.1(9) . . ?
O12 N11 Er1 56.1(4) . . ?
O11 N11 Er1 59.7(4) . . ?
N11 O11 Er1 93.9(5) . . ?
N11 O12 Er1 97.9(5) . . ?
O23 N21 O21 122.2(11) . . ?
O23 N21 O22 120.8(10) . . ?
O21 N21 O22 117.0(9) . . ?
O23 N21 Er1 176.2(7) . . ?
O21 N21 Er1 56.5(5) . . ?
O22 N21 Er1 60.8(5) . . ?
N21 O21 Er1 97.8(6) . . ?
N21 O22 Er1 93.0(6) . . ?
O33 N31 O31 124.2(10) . . ?
O33 N31 O32 122.4(10) . . ?
O31 N31 O32 113.3(8) . . ?
O33 N31 Er1 176.5(8) . . ?
O31 N31 Er1 57.9(5) . . ?
O32 N31 Er1 55.6(5) . . ?
N31 O31 Er1 96.6(6) . . ?
N31 O32 Er1 98.0(6) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.616
_refine_diff_density_min   -0.598
_refine_diff_density_rms    0.089
