data_2009src1247

#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 Ho N3 O12 P3'
_chemical_formula_weight          1005.88
 
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'
 'Ho'  'Ho'  -0.2175   4.6783
 '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                    15.2959(6)
_cell_length_b                    15.2959(6)
_cell_length_c                    43.217(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      10111.3(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     10741
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.322
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4208
_exptl_absorpt_coefficient_mu     1.712
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7045
_exptl_absorpt_correction_T_max   0.8209
_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: 0.5727 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             51946
_diffrn_reflns_av_R_equivalents   0.0682
_diffrn_reflns_av_sigmaI/netI     0.0683
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -56
_diffrn_reflns_limit_l_max        51
_diffrn_reflns_theta_min          2.98
_diffrn_reflns_theta_max          27.48
_reflns_number_total              11537
_reflns_number_gt                 8662
_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)+(0.0699P)²+17.5233P] 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    0.097(16)
_refine_ls_number_reflns          11537
_refine_ls_number_parameters      751
_refine_ls_number_restraints      946
_refine_ls_R_factor_all           0.0857
_refine_ls_R_factor_gt            0.0588
_refine_ls_wR_factor_ref          0.1538
_refine_ls_wR_factor_gt           0.1385
_refine_ls_goodness_of_fit_ref    1.048
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ho1 Ho 0.53352(2) 0.00846(2) 0.098364(6) 0.04774(12) Uani 1 1 d . A .
C1 C 0.4531(6) 0.0607(5) 0.00797(15) 0.063(2) Uani 1 1 d DU A .
H1A H 0.3987 0.0376 0.0173 0.075 Uiso 1 1 calc R . .
H1B H 0.4689 0.1140 0.0197 0.075 Uiso 1 1 calc R . .
C2 C 0.4311(6) 0.0893(6) -0.02543(15) 0.068(2) Uani 1 1 d DU . .
H2 H 0.4398 0.0383 -0.0396 0.081 Uiso 1 1 calc R . .
C3 C 0.3392(7) 0.1168(8) -0.0271(2) 0.087(3) Uani 1 1 d DU . .
H3A H 0.3315 0.1712 -0.0154 0.130 Uiso 1 1 calc R . .
H3B H 0.3020 0.0711 -0.0182 0.130 Uiso 1 1 calc R . .
H3C H 0.3230 0.1265 -0.0488 0.130 Uiso 1 1 calc R . .
C4 C 0.4892(8) 0.1640(7) -0.0362(2) 0.087(3) Uani 1 1 d DU . .
H4A H 0.4655 0.1888 -0.0553 0.130 Uiso 1 1 calc R . .
H4B H 0.5484 0.1420 -0.0400 0.130 Uiso 1 1 calc R . .
H4C H 0.4911 0.2093 -0.0201 0.130 Uiso 1 1 calc R . .
C5 C 0.5115(5) -0.1141(5) -0.00899(15) 0.056(2) Uani 1 1 d DU A .
H5A H 0.5272 -0.1009 -0.0307 0.067 Uiso 1 1 calc R . .
H5B H 0.5492 -0.1630 -0.0021 0.067 Uiso 1 1 calc R . .
C6 C 0.4172(5) -0.1453(6) -0.00838(16) 0.059(2) Uani 1 1 d DU . .
H6 H 0.3793 -0.0941 -0.0135 0.071 Uiso 1 1 calc R . .
C7 C 0.4030(7) -0.2134(7) -0.0331(2) 0.075(3) Uani 1 1 d DU . .
H7A H 0.4397 -0.2645 -0.0288 0.112 Uiso 1 1 calc R . .
H7B H 0.4186 -0.1890 -0.0533 0.112 Uiso 1 1 calc R . .
H7C H 0.3414 -0.2310 -0.0333 0.112 Uiso 1 1 calc R . .
C8 C 0.3905(7) -0.1776(7) 0.02218(18) 0.082(3) Uani 1 1 d DU . .
H8A H 0.3293 -0.1966 0.0214 0.123 Uiso 1 1 calc R . .
H8B H 0.3966 -0.1307 0.0375 0.123 Uiso 1 1 calc R . .
H8C H 0.4275 -0.2271 0.0281 0.123 Uiso 1 1 calc R . .
C9 C 0.6374(5) 0.0286(6) -0.00024(17) 0.064(2) Uani 1 1 d DU A .
H9A H 0.6378 0.0221 -0.0230 0.077 Uiso 1 1 calc R . .
H9B H 0.6370 0.0920 0.0044 0.077 Uiso 1 1 calc R . .
C10 C 0.7215(6) -0.0105(8) 0.0125(2) 0.093(3) Uani 1 1 d DU . .
H10 H 0.7200 -0.0085 0.0357 0.112 Uiso 1 1 calc R . .
C11 C 0.7967(8) 0.0479(11) 0.0007(3) 0.144(6) Uani 1 1 d DU . .
H11A H 0.8505 0.0337 0.0119 0.216 Uiso 1 1 calc R . .
H11B H 0.7818 0.1095 0.0041 0.216 Uiso 1 1 calc R . .
H11C H 0.8054 0.0376 -0.0215 0.216 Uiso 1 1 calc R . .
C12 C 0.7349(7) -0.0946(10) 0.0031(3) 0.130(6) Uani 1 1 d DU . .
H12A H 0.6791 -0.1261 0.0030 0.195 Uiso 1 1 calc R . .
H12B H 0.7756 -0.1236 0.0173 0.195 Uiso 1 1 calc R . .
H12C H 0.7596 -0.0946 -0.0178 0.195 Uiso 1 1 calc R . .
O1 O 0.5449(3) -0.0413(3) 0.04856(9) 0.0487(11) Uani 1 1 d DU A .
P1 P 0.53764(13) -0.01863(13) 0.01450(4) 0.0503(4) Uani 1 1 d DU . .
C13 C 0.601(2) -0.2593(15) 0.0760(6) 0.069(6) Uani 0.405(9) 1 d PDU A 1
H13A H 0.5371 -0.2502 0.0769 0.083 Uiso 0.405(9) 1 calc PR A 1
H13B H 0.6214 -0.2360 0.0559 0.083 Uiso 0.405(9) 1 calc PR A 1
C14 C 0.6180(17) -0.3578(16) 0.0762(7) 0.080(6) Uani 0.405(9) 1 d PDU A 1
H14 H 0.6051 -0.3772 0.0978 0.097 Uiso 0.405(9) 1 calc PR A 1
C15 C 0.5619(19) -0.4097(17) 0.0568(7) 0.087(8) Uani 0.405(9) 1 d PDU A 1
H15A H 0.5704 -0.4717 0.0616 0.131 Uiso 0.405(9) 1 calc PR A 1
H15B H 0.5764 -0.3991 0.0350 0.131 Uiso 0.405(9) 1 calc PR A 1
H15C H 0.5009 -0.3936 0.0606 0.131 Uiso 0.405(9) 1 calc PR A 1
C16 C 0.7085(17) -0.386(2) 0.0702(9) 0.112(9) Uani 0.405(9) 1 d PDU A 1
H16A H 0.7082 -0.4429 0.0601 0.168 Uiso 0.405(9) 1 calc PR A 1
H16B H 0.7402 -0.3896 0.0899 0.168 Uiso 0.405(9) 1 calc PR A 1
H16C H 0.7372 -0.3429 0.0568 0.168 Uiso 0.405(9) 1 calc PR A 1
C17 C 0.7609(13) -0.1716(19) 0.0939(6) 0.077(5) Uani 0.405(9) 1 d PDU A 1
H17A H 0.7914 -0.2287 0.0936 0.092 Uiso 0.405(9) 1 calc PR A 1
H17B H 0.7569 -0.1518 0.0721 0.092 Uiso 0.405(9) 1 calc PR A 1
C18 C 0.8201(17) -0.109(2) 0.1098(7) 0.096(6) Uani 0.405(9) 1 d PDU A 1
H18 H 0.8620 -0.1502 0.1202 0.115 Uiso 0.405(9) 1 calc PR A 1
C19 C 0.8800(19) -0.058(2) 0.0894(7) 0.120(9) Uani 0.405(9) 1 d PDU A 1
H19A H 0.8455 -0.0188 0.0763 0.180 Uiso 0.405(9) 1 calc PR A 1
H19B H 0.9137 -0.0982 0.0763 0.180 Uiso 0.405(9) 1 calc PR A 1
H19C H 0.9201 -0.0235 0.1022 0.180 Uiso 0.405(9) 1 calc PR A 1
C20 C 0.790(2) -0.060(3) 0.1349(7) 0.136(12) Uani 0.405(9) 1 d PDU A 1
H20A H 0.8398 -0.0447 0.1483 0.203 Uiso 0.405(9) 1 calc PR A 1
H20B H 0.7476 -0.0939 0.1468 0.203 Uiso 0.405(9) 1 calc PR A 1
H20C H 0.7627 -0.0062 0.1273 0.203 Uiso 0.405(9) 1 calc PR A 1
C21 C 0.6503(15) -0.2530(17) 0.1425(5) 0.054(5) Uani 0.405(9) 1 d PDU A 1
H21A H 0.6570 -0.3158 0.1375 0.064 Uiso 0.405(9) 1 calc PR A 1
H21B H 0.7026 -0.2353 0.1544 0.064 Uiso 0.405(9) 1 calc PR A 1
C22 C 0.5688(12) -0.2433(14) 0.1642(4) 0.053(5) Uani 0.405(9) 1 d PDU A 1
H22 H 0.5212 -0.2752 0.1530 0.064 Uiso 0.405(9) 1 calc PR A 1
C23 C 0.5881(13) -0.3004(16) 0.1922(4) 0.067(7) Uani 0.405(9) 1 d PDU A 1
H23A H 0.6326 -0.2721 0.2051 0.100 Uiso 0.405(9) 1 calc PR A 1
H23B H 0.6096 -0.3574 0.1852 0.100 Uiso 0.405(9) 1 calc PR A 1
H23C H 0.5345 -0.3084 0.2043 0.100 Uiso 0.405(9) 1 calc PR A 1
C24 C 0.532(2) -0.172(2) 0.1732(8) 0.176(15) Uani 0.405(9) 1 d PDU A 1
H24A H 0.5557 -0.1224 0.1614 0.264 Uiso 0.405(9) 1 calc PR A 1
H24B H 0.5436 -0.1627 0.1953 0.264 Uiso 0.405(9) 1 calc PR A 1
H24C H 0.4688 -0.1755 0.1698 0.264 Uiso 0.405(9) 1 calc PR A 1
O2 O 0.6004(12) -0.1098(12) 0.1097(6) 0.044(5) Uani 0.405(9) 1 d PDU A 1
P2 P 0.6508(9) -0.1929(9) 0.1065(3) 0.046(2) Uani 0.405(9) 1 d PDU A 1
C113 C 0.6038(13) -0.2478(11) 0.0695(4) 0.058(4) Uani 0.595(9) 1 d PDU A 2
H11D H 0.5412 -0.2379 0.0741 0.070 Uiso 0.595(9) 1 calc PR A 2
H11E H 0.6170 -0.2158 0.0502 0.070 Uiso 0.595(9) 1 calc PR A 2
C114 C 0.6156(11) -0.3461(11) 0.0628(4) 0.073(5) Uani 0.595(9) 1 d PDU A 2
H114 H 0.6127 -0.3814 0.0823 0.088 Uiso 0.595(9) 1 calc PR A 2
C115 C 0.5493(12) -0.3754(12) 0.0401(4) 0.084(6) Uani 0.595(9) 1 d PDU A 2
H11F H 0.5622 -0.3499 0.0198 0.126 Uiso 0.595(9) 1 calc PR A 2
H11G H 0.4912 -0.3564 0.0469 0.126 Uiso 0.595(9) 1 calc PR A 2
H11H H 0.5505 -0.4393 0.0386 0.126 Uiso 0.595(9) 1 calc PR A 2
C116 C 0.6987(12) -0.3616(17) 0.0461(6) 0.127(9) Uani 0.595(9) 1 d PDU A 2
H11I H 0.7165 -0.4227 0.0487 0.191 Uiso 0.595(9) 1 calc PR A 2
H11J H 0.7442 -0.3232 0.0545 0.191 Uiso 0.595(9) 1 calc PR A 2
H11K H 0.6906 -0.3491 0.0240 0.191 Uiso 0.595(9) 1 calc PR A 2
C117 C 0.7787(10) -0.1862(16) 0.0886(5) 0.088(5) Uani 0.595(9) 1 d PDU A 2
H11L H 0.8021 -0.2461 0.0860 0.105 Uiso 0.595(9) 1 calc PR A 2
H11M H 0.7782 -0.1591 0.0678 0.105 Uiso 0.595(9) 1 calc PR A 2
C118 C 0.8426(11) -0.1376(17) 0.1072(4) 0.095(5) Uani 0.595(9) 1 d PDU A 2
H118 H 0.8225 -0.0793 0.0995 0.114 Uiso 0.595(9) 1 calc PR A 2
C119 C 0.9302(8) -0.1289(10) 0.0935(4) 0.068(4) Uani 0.595(9) 1 d PDU A 2
H11N H 0.9616 -0.0810 0.1037 0.102 Uiso 0.595(9) 1 calc PR A 2
H11O H 0.9248 -0.1165 0.0713 0.102 Uiso 0.595(9) 1 calc PR A 2
H11P H 0.9627 -0.1836 0.0964 0.102 Uiso 0.595(9) 1 calc PR A 2
C120 C 0.8387(13) -0.1133(19) 0.1382(4) 0.121(8) Uani 0.595(9) 1 d PDU A 2
H12D H 0.7934 -0.1475 0.1487 0.181 Uiso 0.595(9) 1 calc PR A 2
H12E H 0.8247 -0.0509 0.1397 0.181 Uiso 0.595(9) 1 calc PR A 2
H12F H 0.8954 -0.1243 0.1480 0.181 Uiso 0.595(9) 1 calc PR A 2
C121 C 0.6656(10) -0.2685(10) 0.1336(4) 0.050(4) Uani 0.595(9) 1 d PDU A 2
H12G H 0.6952 -0.3237 0.1277 0.059 Uiso 0.595(9) 1 calc PR A 2
H12H H 0.7012 -0.2409 0.1500 0.059 Uiso 0.595(9) 1 calc PR A 2
C122 C 0.5776(8) -0.2916(10) 0.1473(4) 0.063(4) Uani 0.595(9) 1 d PDU A 2
H122 H 0.5827 -0.2598 0.1674 0.076 Uiso 0.595(9) 1 calc PR A 2
C123 C 0.5808(13) -0.3843(10) 0.1592(5) 0.107(7) Uani 0.595(9) 1 d PDU A 2
H12I H 0.6011 -0.3843 0.1807 0.161 Uiso 0.595(9) 1 calc PR A 2
H12J H 0.6212 -0.4187 0.1465 0.161 Uiso 0.595(9) 1 calc PR A 2
H12K H 0.5222 -0.4101 0.1581 0.161 Uiso 0.595(9) 1 calc PR A 2
C124 C 0.4917(10) -0.2857(13) 0.1432(4) 0.102(6) Uani 0.595(9) 1 d PDU A 2
H12L H 0.4682 -0.3433 0.1378 0.153 Uiso 0.595(9) 1 calc PR A 2
H12M H 0.4792 -0.2443 0.1265 0.153 Uiso 0.595(9) 1 calc PR A 2
H12N H 0.4642 -0.2652 0.1624 0.153 Uiso 0.595(9) 1 calc PR A 2
O102 O 0.6305(9) -0.1091(9) 0.1075(4) 0.045(3) Uani 0.595(9) 1 d PDU A 2
P102 P 0.6672(7) -0.1973(8) 0.1004(2) 0.053(2) Uani 0.595(9) 1 d PDU A 2
C25 C 0.2452(12) 0.1255(12) 0.0700(4) 0.073(4) Uani 0.603(8) 1 d PDU A 1
H25A H 0.2070 0.1751 0.0759 0.088 Uiso 0.603(8) 1 calc PR A 1
H25B H 0.2647 0.1364 0.0485 0.088 Uiso 0.603(8) 1 calc PR A 1
C26 C 0.1883(14) 0.0440(14) 0.0695(5) 0.116(5) Uani 0.603(8) 1 d PDU A 1
H26 H 0.1557 0.0446 0.0895 0.139 Uiso 0.603(8) 1 calc PR A 1
C27 C 0.2283(17) -0.0392(16) 0.0680(7) 0.148(9) Uani 0.603(8) 1 d PDU A 1
H27A H 0.2909 -0.0323 0.0639 0.223 Uiso 0.603(8) 1 calc PR A 1
H27B H 0.2016 -0.0734 0.0512 0.223 Uiso 0.603(8) 1 calc PR A 1
H27C H 0.2200 -0.0698 0.0877 0.223 Uiso 0.603(8) 1 calc PR A 1
C28 C 0.1193(16) 0.0469(19) 0.0448(5) 0.156(9) Uani 0.603(8) 1 d PDU A 1
H28A H 0.1457 0.0649 0.0251 0.234 Uiso 0.603(8) 1 calc PR A 1
H28B H 0.0739 0.0890 0.0507 0.234 Uiso 0.603(8) 1 calc PR A 1
H28C H 0.0931 -0.0112 0.0424 0.234 Uiso 0.603(8) 1 calc PR A 1
C29 C 0.3093(10) 0.1125(10) 0.1347(3) 0.074(4) Uani 0.603(8) 1 d PDU A 1
H29A H 0.2815 0.0542 0.1360 0.089 Uiso 0.603(8) 1 calc PR A 1
H29B H 0.3633 0.1103 0.1473 0.089 Uiso 0.603(8) 1 calc PR A 1
C30 C 0.2490(11) 0.1771(10) 0.1493(3) 0.082(4) Uani 0.603(8) 1 d PDU A 1
H30 H 0.2272 0.2151 0.1321 0.098 Uiso 0.603(8) 1 calc PR A 1
C31 C 0.1704(13) 0.1357(14) 0.1631(5) 0.099(7) Uani 0.603(8) 1 d PDU A 1
H31A H 0.1880 0.0986 0.1805 0.149 Uiso 0.603(8) 1 calc PR A 1
H31B H 0.1410 0.0999 0.1474 0.149 Uiso 0.603(8) 1 calc PR A 1
H31C H 0.1304 0.1812 0.1704 0.149 Uiso 0.603(8) 1 calc PR A 1
C32 C 0.2923(13) 0.2349(12) 0.1710(5) 0.127(8) Uani 0.603(8) 1 d PDU A 1
H32A H 0.2495 0.2759 0.1797 0.190 Uiso 0.603(8) 1 calc PR A 1
H32B H 0.3382 0.2677 0.1602 0.190 Uiso 0.603(8) 1 calc PR A 1
H32C H 0.3183 0.2004 0.1877 0.190 Uiso 0.603(8) 1 calc PR A 1
C33 C 0.3851(12) 0.2398(9) 0.0929(4) 0.090(5) Uani 0.603(8) 1 d PDU A 1
H33A H 0.3374 0.2794 0.0995 0.108 Uiso 0.603(8) 1 calc PR A 1
H33B H 0.4306 0.2431 0.1092 0.108 Uiso 0.603(8) 1 calc PR A 1
C34 C 0.4243(12) 0.2794(13) 0.0643(5) 0.100(5) Uani 0.603(8) 1 d PDU A 1
H34 H 0.4435 0.2275 0.0519 0.120 Uiso 0.603(8) 1 calc PR A 1
C35 C 0.3527(15) 0.3205(15) 0.0445(5) 0.114(7) Uani 0.603(8) 1 d PDU A 1
H35A H 0.3793 0.3566 0.0283 0.171 Uiso 0.603(8) 1 calc PR A 1
H35B H 0.3151 0.3571 0.0575 0.171 Uiso 0.603(8) 1 calc PR A 1
H35C H 0.3175 0.2743 0.0349 0.171 Uiso 0.603(8) 1 calc PR A 1
C36 C 0.4957(15) 0.3320(16) 0.0645(6) 0.152(10) Uani 0.603(8) 1 d PDU A 1
H36A H 0.4927 0.3714 0.0823 0.228 Uiso 0.603(8) 1 calc PR A 1
H36B H 0.4973 0.3665 0.0454 0.228 Uiso 0.603(8) 1 calc PR A 1
H36C H 0.5486 0.2962 0.0659 0.228 Uiso 0.603(8) 1 calc PR A 1
O3 O 0.4094(12) 0.0659(13) 0.0843(6) 0.054(4) Uani 0.603(8) 1 d PDU A 1
P3 P 0.3413(5) 0.1307(6) 0.09452(19) 0.063(2) Uani 0.603(8) 1 d PDU A 1
C125 C 0.234(2) 0.1249(18) 0.0606(6) 0.085(6) Uani 0.397(8) 1 d PDU A 2
H12O H 0.1917 0.1729 0.0641 0.102 Uiso 0.397(8) 1 calc PR A 2
H12P H 0.2662 0.1388 0.0414 0.102 Uiso 0.397(8) 1 calc PR A 2
C126 C 0.1816(19) 0.0414(19) 0.0548(6) 0.107(7) Uani 0.397(8) 1 d PDU A 2
H126 H 0.1481 0.0283 0.0741 0.129 Uiso 0.397(8) 1 calc PR A 2
C127 C 0.2314(19) -0.0353(19) 0.0472(6) 0.092(8) Uani 0.397(8) 1 d PDU A 2
H12Q H 0.1952 -0.0874 0.0504 0.138 Uiso 0.397(8) 1 calc PR A 2
H12R H 0.2832 -0.0384 0.0604 0.138 Uiso 0.397(8) 1 calc PR A 2
H12S H 0.2496 -0.0324 0.0254 0.138 Uiso 0.397(8) 1 calc PR A 2
C128 C 0.1162(18) 0.055(3) 0.0293(5) 0.130(11) Uani 0.397(8) 1 d PDU A 2
H12T H 0.1412 0.0343 0.0097 0.195 Uiso 0.397(8) 1 calc PR A 2
H12U H 0.1017 0.1168 0.0277 0.195 Uiso 0.397(8) 1 calc PR A 2
H12V H 0.0631 0.0211 0.0339 0.195 Uiso 0.397(8) 1 calc PR A 2
C129 C 0.2563(14) 0.0746(14) 0.1248(5) 0.082(6) Uani 0.397(8) 1 d PDU A 2
H12W H 0.2420 0.0137 0.1189 0.098 Uiso 0.397(8) 1 calc PR A 2
H12$ H 0.2985 0.0716 0.1422 0.098 Uiso 0.397(8) 1 calc PR A 2
C130 C 0.1737(13) 0.1174(14) 0.1366(5) 0.081(5) Uani 0.397(8) 1 d PDU A 2
H130 H 0.1480 0.1509 0.1190 0.097 Uiso 0.397(8) 1 calc PR A 2
C131 C 0.1085(14) 0.0489(17) 0.1456(5) 0.087(8) Uani 0.397(8) 1 d PDU A 2
H13C H 0.1292 0.0179 0.1640 0.131 Uiso 0.397(8) 1 calc PR A 2
H13D H 0.1014 0.0073 0.1285 0.131 Uiso 0.397(8) 1 calc PR A 2
H13E H 0.0522 0.0767 0.1501 0.131 Uiso 0.397(8) 1 calc PR A 2
C132 C 0.191(2) 0.1788(16) 0.1608(6) 0.088(8) Uani 0.397(8) 1 d PDU A 2
H13F H 0.1469 0.2249 0.1606 0.132 Uiso 0.397(8) 1 calc PR A 2
H13G H 0.2492 0.2049 0.1576 0.132 Uiso 0.397(8) 1 calc PR A 2
H13H H 0.1901 0.1488 0.1808 0.132 Uiso 0.397(8) 1 calc PR A 2
C133 C 0.3337(16) 0.2363(10) 0.1031(5) 0.082(6) Uani 0.397(8) 1 d PDU A 2
H13I H 0.2769 0.2672 0.1043 0.098 Uiso 0.397(8) 1 calc PR A 2
H13J H 0.3574 0.2344 0.1244 0.098 Uiso 0.397(8) 1 calc PR A 2
C134 C 0.3955(17) 0.2937(12) 0.0839(6) 0.085(6) Uani 0.397(8) 1 d PDU A 2
H134 H 0.4552 0.2686 0.0869 0.102 Uiso 0.397(8) 1 calc PR A 2
C135 C 0.374(3) 0.280(2) 0.0501(6) 0.129(10) Uani 0.397(8) 1 d PDU A 2
H13K H 0.3700 0.3365 0.0397 0.193 Uiso 0.397(8) 1 calc PR A 2
H13L H 0.3174 0.2495 0.0484 0.193 Uiso 0.397(8) 1 calc PR A 2
H13M H 0.4194 0.2443 0.0404 0.193 Uiso 0.397(8) 1 calc PR A 2
C136 C 0.4032(17) 0.3804(11) 0.0898(6) 0.084(8) Uani 0.397(8) 1 d PDU A 2
H13N H 0.3513 0.4110 0.0821 0.127 Uiso 0.397(8) 1 calc PR A 2
H13O H 0.4554 0.4032 0.0793 0.127 Uiso 0.397(8) 1 calc PR A 2
H13P H 0.4086 0.3898 0.1121 0.127 Uiso 0.397(8) 1 calc PR A 2
O103 O 0.3938(15) 0.0764(19) 0.0849(8) 0.040(4) Uani 0.397(8) 1 d PDU A 2
P103 P 0.3112(7) 0.1263(9) 0.0920(3) 0.055(3) Uani 0.397(8) 1 d PDU A 2
N11 N 0.4000(5) -0.1007(4) 0.12641(15) 0.0641(19) Uani 1 1 d U . .
O11 O 0.4269(4) -0.1154(4) 0.09847(10) 0.0600(14) Uani 1 1 d U A .
O12 O 0.4407(4) -0.0412(3) 0.14083(10) 0.0585(14) Uani 1 1 d U A .
O13 O 0.3434(5) -0.1431(4) 0.13821(13) 0.083(2) Uani 1 1 d U A .
N21 N 0.6503(5) 0.1348(4) 0.07045(13) 0.0558(17) Uani 1 1 d U A .
O21 O 0.5686(4) 0.1383(3) 0.06627(11) 0.0555(14) Uani 1 1 d U A .
O22 O 0.6762(4) 0.0742(4) 0.08917(11) 0.0610(15) Uani 1 1 d U A .
O23 O 0.7012(5) 0.1843(5) 0.05751(11) 0.077(2) Uani 1 1 d U . .
N31 N 0.5687(5) 0.1069(5) 0.15451(13) 0.0602(17) Uani 1 1 d U . .
O31 O 0.5227(5) 0.1363(3) 0.13199(10) 0.0614(16) Uani 1 1 d U A .
O32 O 0.6047(4) 0.0344(4) 0.15052(11) 0.0675(16) Uani 1 1 d U A .
O33 O 0.5766(5) 0.1481(4) 0.17826(12) 0.077(2) 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
Ho1 O2 2.136(19) . ?
Ho1 O3 2.178(18) . ?
Ho1 O1 2.290(4) . ?
Ho1 O102 2.364(13) . ?
Ho1 O22 2.435(6) . ?
Ho1 O31 2.442(5) . ?
Ho1 O12 2.441(5) . ?
Ho1 O103 2.45(2) . ?
Ho1 O21 2.481(5) . ?
Ho1 O11 2.499(5) . ?
Ho1 O32 2.534(5) . ?
Ho1 N21 2.895(7) . ?
C1 C2 1.545(8) . ?
C1 P1 1.796(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.468(12) . ?
C2 C4 1.520(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 1.519(10) . ?
C5 P1 1.823(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.468(10) . ?
C6 C7 1.509(10) . ?
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 1.523(12) . ?
C9 P1 1.805(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.365(14) . ?
C10 C11 1.544(13) . ?
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 1.516(4) . ?
C13 C14 1.529(16) . ?
C13 P2 1.828(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.437(17) . ?
C14 C16 1.470(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 1.482(15) . ?
C17 P2 1.800(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.398(18) . ?
C18 C19 1.497(17) . ?
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 1.568(16) . ?
C21 P2 1.806(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.291(18) . ?
C22 C23 1.520(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 1.493(12) . ?
C113 C114 1.542(14) . ?
C113 P102 1.823(11) . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C114 C115 1.480(15) . ?
C114 C116 1.481(16) . ?
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 1.466(14) . ?
C117 P102 1.788(12) . ?
C117 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C118 C120 1.391(15) . ?
C118 C119 1.472(15) . ?
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 1.513(14) . ?
C121 P102 1.801(11) . ?
C121 H12G 0.9900 . ?
C121 H12H 0.9900 . ?
C122 C124 1.330(16) . ?
C122 C123 1.509(15) . ?
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 1.492(10) . ?
C25 C26 1.521(15) . ?
C25 P3 1.814(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.414(17) . ?
C26 C28 1.502(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 1.492(14) . ?
C29 P3 1.825(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.449(16) . ?
C30 C31 1.482(16) . ?
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 1.504(16) . ?
C33 P3 1.800(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.357(17) . ?
C34 C35 1.526(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 1.505(11) . ?
C125 C126 1.527(16) . ?
C125 P103 1.800(14) . ?
C125 H12O 0.9900 . ?
C125 H12P 0.9900 . ?
C126 C127 1.438(18) . ?
C126 C128 1.501(17) . ?
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 1.512(16) . ?
C129 P103 1.828(13) . ?
C129 H12W 0.9900 . ?
C129 H12$ 0.9900 . ?
C130 C132 1.431(17) . ?
C130 C131 1.497(17) . ?
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 1.533(17) . ?
C133 P103 1.784(14) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 C136 1.355(17) . ?
C134 C135 1.514(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 1.508(12) . ?
N11 O13 1.196(9) . ?
N11 O12 1.266(8) . ?
N11 O11 1.295(8) . ?
N21 O23 1.221(8) . ?
N21 O21 1.264(9) . ?
N21 O22 1.293(9) . ?
N31 O33 1.210(7) . ?
N31 O32 1.251(10) . ?
N31 O31 1.281(9) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Ho1 O3 145.4(8) . . ?
O2 Ho1 O1 84.1(7) . . ?
O3 Ho1 O1 86.4(6) . . ?
O2 Ho1 O102 10.5(8) . . ?
O3 Ho1 O102 154.2(7) . . ?
O1 Ho1 O102 81.7(4) . . ?
O2 Ho1 O22 87.6(6) . . ?
O3 Ho1 O22 124.7(6) . . ?
O1 Ho1 O22 85.16(17) . . ?
O102 Ho1 O22 77.2(4) . . ?
O2 Ho1 O31 125.1(7) . . ?
O3 Ho1 O31 77.6(6) . . ?
O1 Ho1 O31 146.19(16) . . ?
O102 Ho1 O31 123.5(4) . . ?
O22 Ho1 O31 80.1(2) . . ?
O2 Ho1 O12 81.0(7) . . ?
O3 Ho1 O12 80.1(6) . . ?
O1 Ho1 O12 130.33(16) . . ?
O102 Ho1 O12 90.1(4) . . ?
O22 Ho1 O12 140.56(16) . . ?
O31 Ho1 O12 76.26(18) . . ?
O2 Ho1 O103 146.4(9) . . ?
O3 Ho1 O103 2.7(13) . . ?
O1 Ho1 O103 89.1(8) . . ?
O102 Ho1 O103 155.6(8) . . ?
O22 Ho1 O103 124.7(8) . . ?
O31 Ho1 O103 75.1(8) . . ?
O12 Ho1 O103 78.6(8) . . ?
O2 Ho1 O21 134.6(6) . . ?
O3 Ho1 O21 73.1(6) . . ?
O1 Ho1 O21 73.99(16) . . ?
O102 Ho1 O21 124.5(4) . . ?
O22 Ho1 O21 52.0(2) . . ?
O31 Ho1 O21 72.93(16) . . ?
O12 Ho1 O21 142.66(19) . . ?
O103 Ho1 O21 73.5(8) . . ?
O2 Ho1 O11 70.8(5) . . ?
O3 Ho1 O11 74.8(6) . . ?
O1 Ho1 O11 78.42(16) . . ?
O102 Ho1 O11 80.4(4) . . ?
O22 Ho1 O11 153.9(2) . . ?
O31 Ho1 O11 124.2(2) . . ?
O12 Ho1 O11 51.92(16) . . ?
O103 Ho1 O11 75.6(8) . . ?
O21 Ho1 O11 138.47(17) . . ?
O2 Ho1 O32 73.9(7) . . ?
O3 Ho1 O32 124.0(6) . . ?
O1 Ho1 O32 148.81(19) . . ?
O102 Ho1 O32 72.6(4) . . ?
O22 Ho1 O32 72.28(18) . . ?
O31 Ho1 O32 51.3(2) . . ?
O12 Ho1 O32 68.29(19) . . ?
O103 Ho1 O32 121.3(8) . . ?
O21 Ho1 O32 106.21(18) . . ?
O11 Ho1 O32 113.41(17) . . ?
O2 Ho1 N21 111.4(6) . . ?
O3 Ho1 N21 98.7(6) . . ?
O1 Ho1 N21 77.49(16) . . ?
O102 Ho1 N21 101.0(4) . . ?
O22 Ho1 N21 26.3(2) . . ?
O31 Ho1 N21 75.83(18) . . ?
O12 Ho1 N21 151.62(16) . . ?
O103 Ho1 N21 99.0(8) . . ?
O21 Ho1 N21 25.74(19) . . ?
O11 Ho1 N21 155.40(15) . . ?
O32 Ho1 N21 90.06(18) . . ?
C2 C1 P1 119.7(6) . . ?
C2 C1 H1A 107.4 . . ?
P1 C1 H1A 107.4 . . ?
C2 C1 H1B 107.4 . . ?
P1 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
C3 C2 C4 109.2(8) . . ?
C3 C2 C1 109.6(7) . . ?
C4 C2 C1 111.8(7) . . ?
C3 C2 H2 108.7 . . ?
C4 C2 H2 108.7 . . ?
C1 C2 H2 108.7 . . ?
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 116.7(5) . . ?
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 . . ?
C8 C6 C7 111.4(8) . . ?
C8 C6 C5 112.7(7) . . ?
C7 C6 C5 110.0(7) . . ?
C8 C6 H6 107.5 . . ?
C7 C6 H6 107.5 . . ?
C5 C6 H6 107.5 . . ?
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 115.4(6) . . ?
C10 C9 H9A 108.4 . . ?
P1 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
P1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 C9 112.9(9) . . ?
C12 C10 C11 109.6(11) . . ?
C9 C10 C11 106.3(9) . . ?
C12 C10 H10 109.3 . . ?
C9 C10 H10 109.3 . . ?
C11 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 Ho1 146.2(3) . . ?
O1 P1 C1 111.1(3) . . ?
O1 P1 C9 111.9(3) . . ?
C1 P1 C9 106.4(4) . . ?
O1 P1 C5 111.9(3) . . ?
C1 P1 C5 107.2(4) . . ?
C9 P1 C5 108.0(4) . . ?
C14 C13 P2 118.3(15) . . ?
C14 C13 H13A 107.7 . . ?
P2 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
P2 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C15 C14 C16 107.5(18) . . ?
C15 C14 C13 116.2(18) . . ?
C16 C14 C13 116.3(19) . . ?
C15 C14 H14 105.2 . . ?
C16 C14 H14 105.2 . . ?
C13 C14 H14 105.2 . . ?
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 123.1(14) . . ?
C18 C17 H17A 106.6 . . ?
P2 C17 H17A 106.6 . . ?
C18 C17 H17B 106.6 . . ?
P2 C17 H17B 106.6 . . ?
H17A C17 H17B 106.5 . . ?
C20 C18 C17 120.6(18) . . ?
C20 C18 C19 112(2) . . ?
C17 C18 C19 115.8(18) . . ?
C20 C18 H18 101.5 . . ?
C17 C18 H18 101.5 . . ?
C19 C18 H18 101.5 . . ?
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 118.1(12) . . ?
C22 C21 H21A 107.8 . . ?
P2 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
P2 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C24 C22 C23 109.4(19) . . ?
C24 C22 C21 127(2) . . ?
C23 C22 C21 105.5(13) . . ?
C24 C22 H22 104.1 . . ?
C23 C22 H22 104.1 . . ?
C21 C22 H22 104.1 . . ?
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 Ho1 161.4(17) . . ?
O2 P2 C17 110.9(12) . . ?
O2 P2 C21 110.6(12) . . ?
C17 P2 C21 110.9(12) . . ?
O2 P2 C13 108.9(11) . . ?
C17 P2 C13 105.7(12) . . ?
C21 P2 C13 109.7(12) . . ?
C114 C113 P102 119.3(11) . . ?
C114 C113 H11D 107.5 . . ?
P102 C113 H11D 107.5 . . ?
C114 C113 H11E 107.5 . . ?
P102 C113 H11E 107.5 . . ?
H11D C113 H11E 107.0 . . ?
C115 C114 C116 102.6(13) . . ?
C115 C114 C113 109.9(12) . . ?
C116 C114 C113 110.3(15) . . ?
C115 C114 H114 111.3 . . ?
C116 C114 H114 111.3 . . ?
C113 C114 H114 111.3 . . ?
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 121.9(12) . . ?
C118 C117 H11L 106.9 . . ?
P102 C117 H11L 106.9 . . ?
C118 C117 H11M 106.9 . . ?
P102 C117 H11M 106.9 . . ?
H11L C117 H11M 106.7 . . ?
C120 C118 C117 129.3(14) . . ?
C120 C118 C119 113.7(13) . . ?
C117 C118 C119 115.7(12) . . ?
C120 C118 H118 93.8 . . ?
C117 C118 H118 93.8 . . ?
C119 C118 H118 93.8 . . ?
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 117.7(10) . . ?
C122 C121 H12G 107.9 . . ?
P102 C121 H12G 107.9 . . ?
C122 C121 H12H 107.9 . . ?
P102 C121 H12H 107.9 . . ?
H12G C121 H12H 107.2 . . ?
C124 C122 C123 98.1(13) . . ?
C124 C122 C121 144.3(14) . . ?
C123 C122 C121 109.0(12) . . ?
C124 C122 H122 99.1 . . ?
C123 C122 H122 99.1 . . ?
C121 C122 H122 99.1 . . ?
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 Ho1 152.7(10) . . ?
O102 P102 C117 109.4(9) . . ?
O102 P102 C121 112.2(8) . . ?
C117 P102 C121 107.2(10) . . ?
O102 P102 C113 109.5(9) . . ?
C117 P102 C113 109.8(9) . . ?
C121 P102 C113 108.6(8) . . ?
C26 C25 P3 120.5(11) . . ?
C26 C25 H25A 107.2 . . ?
P3 C25 H25A 107.2 . . ?
C26 C25 H25B 107.2 . . ?
P3 C25 H25B 107.2 . . ?
H25A C25 H25B 106.8 . . ?
C27 C26 C28 107.4(17) . . ?
C27 C26 C25 119.5(17) . . ?
C28 C26 C25 112.8(17) . . ?
C27 C26 H26 105.3 . . ?
C28 C26 H26 105.3 . . ?
C25 C26 H26 105.3 . . ?
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 117.9(10) . . ?
C30 C29 H29A 107.8 . . ?
P3 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
P3 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C32 C30 C31 111.9(13) . . ?
C32 C30 C29 113.2(14) . . ?
C31 C30 C29 112.9(13) . . ?
C32 C30 H30 106.1 . . ?
C31 C30 H30 106.1 . . ?
C29 C30 H30 106.1 . . ?
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 123.6(13) . . ?
C34 C33 H33A 106.4 . . ?
P3 C33 H33A 106.4 . . ?
C34 C33 H33B 106.4 . . ?
P3 C33 H33B 106.4 . . ?
H33A C33 H33B 106.5 . . ?
C36 C34 C33 123.6(19) . . ?
C36 C34 C35 109.7(16) . . ?
C33 C34 C35 110.0(15) . . ?
C36 C34 H34 103.8 . . ?
C33 C34 H34 103.8 . . ?
C35 C34 H34 103.8 . . ?
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 Ho1 141.9(15) . . ?
O3 P3 C33 110.0(10) . . ?
O3 P3 C25 111.2(10) . . ?
C33 P3 C25 108.6(8) . . ?
O3 P3 C29 111.4(10) . . ?
C33 P3 C29 106.1(8) . . ?
C25 P3 C29 109.4(9) . . ?
C126 C125 P103 118.6(15) . . ?
C126 C125 H12O 107.7 . . ?
P103 C125 H12O 107.7 . . ?
C126 C125 H12P 107.7 . . ?
P103 C125 H12P 107.7 . . ?
H12O C125 H12P 107.1 . . ?
C127 C126 C128 107.0(19) . . ?
C127 C126 C125 116(2) . . ?
C128 C126 C125 111.0(19) . . ?
C127 C126 H126 107.4 . . ?
C128 C126 H126 107.4 . . ?
C125 C126 H126 107.4 . . ?
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 117.3(13) . . ?
C130 C129 H12W 108.0 . . ?
P103 C129 H12W 108.0 . . ?
C130 C129 H12$ 108.0 . . ?
P103 C129 H12$ 108.0 . . ?
H12W C129 H12$ 107.2 . . ?
C132 C130 C131 113.3(16) . . ?
C132 C130 C129 111.9(19) . . ?
C131 C130 C129 110.0(16) . . ?
C132 C130 H130 107.1 . . ?
C131 C130 H130 107.1 . . ?
C129 C130 H130 107.1 . . ?
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 120.9(13) . . ?
C134 C133 H13I 107.1 . . ?
P103 C133 H13I 107.1 . . ?
C134 C133 H13J 107.1 . . ?
P103 C133 H13J 107.1 . . ?
H13I C133 H13J 106.8 . . ?
C136 C134 C135 109.7(19) . . ?
C136 C134 C133 120.9(19) . . ?
C135 C134 C133 107.8(18) . . ?
C136 C134 H134 105.8 . . ?
C135 C134 H134 105.8 . . ?
C133 C134 H134 105.8 . . ?
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 Ho1 154(2) . . ?
O103 P103 C133 111.8(13) . . ?
O103 P103 C125 113.0(14) . . ?
C133 P103 C125 110.0(11) . . ?
O103 P103 C129 108.8(13) . . ?
C133 P103 C129 106.7(11) . . ?
C125 P103 C129 106.2(12) . . ?
O13 N11 O12 122.4(7) . . ?
O13 N11 O11 122.2(7) . . ?
O12 N11 O11 115.3(7) . . ?
O13 N11 Ho1 177.8(7) . . ?
O12 N11 Ho1 56.4(4) . . ?
O11 N11 Ho1 59.1(4) . . ?
N11 O11 Ho1 94.5(4) . . ?
N11 O12 Ho1 98.0(4) . . ?
O23 N21 O21 122.7(7) . . ?
O23 N21 O22 122.4(8) . . ?
O21 N21 O22 114.9(6) . . ?
O23 N21 Ho1 176.2(6) . . ?
O21 N21 Ho1 58.5(3) . . ?
O22 N21 Ho1 56.6(4) . . ?
N21 O21 Ho1 95.8(4) . . ?
N21 O22 Ho1 97.1(5) . . ?
O33 N31 O32 122.3(7) . . ?
O33 N31 O31 121.1(8) . . ?
O32 N31 O31 116.6(6) . . ?
O33 N31 Ho1 175.1(6) . . ?
O32 N31 Ho1 60.4(3) . . ?
O31 N31 Ho1 56.4(3) . . ?
N31 O31 Ho1 97.7(4) . . ?
N31 O32 Ho1 94.1(4) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.972
_refine_diff_density_min   -1.912
_refine_diff_density_rms    0.103
