data_2009src1085

#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 Gd N3 O12 P3'
_chemical_formula_weight          998.20
 
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'
 'Gd'  'Gd'  -0.1653   3.9035
 '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                    15.2683(4)
_cell_length_b                    15.2683(4)
_cell_length_c                    43.3340(16)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      10102.1(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     10447
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.24
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.313
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4184
_exptl_absorpt_coefficient_mu     1.461
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6522
_exptl_absorpt_correction_T_max   0.7790
_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: 0.6139 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             62553
_diffrn_reflns_av_R_equivalents   0.0620
_diffrn_reflns_av_sigmaI/netI     0.0644
_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        56
_diffrn_reflns_theta_min          2.98
_diffrn_reflns_theta_max          27.48
_reflns_number_total              11383
_reflns_number_gt                 8109
_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)+(0.0401P)²+15.0179P] 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    0.035(14)
_refine_ls_number_reflns          11383
_refine_ls_number_parameters      750
_refine_ls_number_restraints      976
_refine_ls_R_factor_all           0.0900
_refine_ls_R_factor_gt            0.0516
_refine_ls_wR_factor_ref          0.1208
_refine_ls_wR_factor_gt           0.1058
_refine_ls_goodness_of_fit_ref    1.072
_refine_ls_restrained_S_all       1.082
_refine_ls_shift/su_max           0.002
_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
Gd1 Gd 0.53431(2) 0.989361(18) 0.151376(5) 0.05129(11) Uani 1 1 d . A .
C1 C 0.5114(5) 1.1119(4) 0.25895(13) 0.0621(18) Uani 1 1 d DU A .
H1A H 0.5278 1.0989 0.2806 0.075 Uiso 1 1 calc R . .
H1B H 0.5482 1.1615 0.2520 0.075 Uiso 1 1 calc R . .
C2 C 0.4158(5) 1.1419(5) 0.25865(13) 0.0602(18) Uani 1 1 d DU . .
H2 H 0.3780 1.0906 0.2641 0.072 Uiso 1 1 calc R . .
C3 C 0.3878(6) 1.1756(6) 0.22749(15) 0.084(3) Uani 1 1 d DU . .
H3A H 0.4248 1.2253 0.2216 0.126 Uiso 1 1 calc R . .
H3B H 0.3265 1.1944 0.2284 0.126 Uiso 1 1 calc R . .
H3C H 0.3939 1.1289 0.2121 0.126 Uiso 1 1 calc R . .
C4 C 0.4015(5) 1.2131(5) 0.28291(16) 0.076(2) Uani 1 1 d DU . .
H4A H 0.4395 1.2632 0.2784 0.114 Uiso 1 1 calc R . .
H4B H 0.4158 1.1899 0.3034 0.114 Uiso 1 1 calc R . .
H4C H 0.3402 1.2319 0.2825 0.114 Uiso 1 1 calc R . .
C5 C 0.4557(4) 0.9374(4) 0.24201(12) 0.0593(17) Uani 1 1 d DU A .
H5A H 0.4009 0.9600 0.2327 0.071 Uiso 1 1 calc R . .
H5B H 0.4724 0.8845 0.2302 0.071 Uiso 1 1 calc R . .
C6 C 0.4339(5) 0.9076(5) 0.27569(13) 0.069(2) Uani 1 1 d DU . .
H6 H 0.4422 0.9585 0.2899 0.083 Uiso 1 1 calc R . .
C7 C 0.3392(5) 0.8791(6) 0.27706(16) 0.084(2) Uani 1 1 d DU . .
H7A H 0.3019 0.9256 0.2688 0.126 Uiso 1 1 calc R . .
H7B H 0.3229 0.8673 0.2985 0.126 Uiso 1 1 calc R . .
H7C H 0.3315 0.8257 0.2648 0.126 Uiso 1 1 calc R . .
C8 C 0.4920(6) 0.8337(5) 0.28612(16) 0.089(3) Uani 1 1 d DU . .
H8A H 0.4725 0.8128 0.3064 0.134 Uiso 1 1 calc R . .
H8B H 0.5526 0.8546 0.2876 0.134 Uiso 1 1 calc R . .
H8C H 0.4889 0.7857 0.2712 0.134 Uiso 1 1 calc R . .
C9 C 0.6393(4) 0.9722(5) 0.25042(14) 0.0640(19) Uani 1 1 d DU A .
H9A H 0.6407 0.9811 0.2730 0.077 Uiso 1 1 calc R . .
H9B H 0.6385 0.9082 0.2467 0.077 Uiso 1 1 calc R . .
C10 C 0.7222(5) 1.0086(7) 0.2371(2) 0.104(3) Uani 1 1 d DU . .
H10 H 0.7218 1.0043 0.2140 0.124 Uiso 1 1 calc R . .
C11 C 0.7329(6) 1.0986(8) 0.2469(2) 0.142(5) Uani 1 1 d DU . .
H11A H 0.6826 1.1332 0.2400 0.214 Uiso 1 1 calc R . .
H11B H 0.7867 1.1226 0.2379 0.214 Uiso 1 1 calc R . .
H11C H 0.7367 1.1009 0.2695 0.214 Uiso 1 1 calc R . .
C12 C 0.7988(6) 0.9551(9) 0.2509(3) 0.174(6) Uani 1 1 d DU . .
H12A H 0.8521 0.9662 0.2389 0.261 Uiso 1 1 calc R . .
H12B H 0.7846 0.8926 0.2501 0.261 Uiso 1 1 calc R . .
H12C H 0.8082 0.9728 0.2724 0.261 Uiso 1 1 calc R . .
O1 O 0.5451(3) 1.0401(2) 0.20182(8) 0.0523(10) Uani 1 1 d DU A .
P1 P 0.53883(11) 1.01788(11) 0.23582(3) 0.0543(4) Uani 1 1 d DU . .
C13 C 0.3130(10) 0.8818(10) 0.1153(3) 0.089(5) Uani 0.593(7) 1 d PDU A 1
H13A H 0.2882 0.9414 0.1132 0.107 Uiso 0.593(7) 1 calc PR A 1
H13B H 0.3681 0.8803 0.1033 0.107 Uiso 0.593(7) 1 calc PR A 1
C14 C 0.2514(10) 0.8199(9) 0.1010(3) 0.091(4) Uani 0.593(7) 1 d PDU A 1
H14 H 0.2304 0.7789 0.1174 0.109 Uiso 0.593(7) 1 calc PR A 1
C15 C 0.1738(12) 0.8617(13) 0.0869(4) 0.099(6) Uani 0.593(7) 1 d PDU A 1
H15A H 0.1349 0.8831 0.1032 0.149 Uiso 0.593(7) 1 calc PR A 1
H15B H 0.1425 0.8187 0.0742 0.149 Uiso 0.593(7) 1 calc PR A 1
H15C H 0.1925 0.9109 0.0740 0.149 Uiso 0.593(7) 1 calc PR A 1
C16 C 0.2990(11) 0.7660(11) 0.0767(4) 0.132(7) Uani 0.593(7) 1 d PDU A 1
H16A H 0.2976 0.7040 0.0825 0.198 Uiso 0.593(7) 1 calc PR A 1
H16B H 0.3600 0.7857 0.0752 0.198 Uiso 0.593(7) 1 calc PR A 1
H16C H 0.2702 0.7736 0.0566 0.198 Uiso 0.593(7) 1 calc PR A 1
C17 C 0.3858(12) 0.7567(8) 0.1569(4) 0.108(5) Uani 0.593(7) 1 d PDU A 1
H17A H 0.3397 0.7169 0.1491 0.129 Uiso 0.593(7) 1 calc PR A 1
H17B H 0.4336 0.7558 0.1415 0.129 Uiso 0.593(7) 1 calc PR A 1
C18 C 0.4224(12) 0.7149(12) 0.1864(4) 0.109(5) Uani 0.593(7) 1 d PDU A 1
H18 H 0.4422 0.7662 0.1989 0.131 Uiso 0.593(7) 1 calc PR A 1
C19 C 0.4973(14) 0.6570(14) 0.1865(6) 0.187(10) Uani 0.593(7) 1 d PDU A 1
H19A H 0.4913 0.6148 0.2034 0.280 Uiso 0.593(7) 1 calc PR A 1
H19B H 0.5508 0.6914 0.1894 0.280 Uiso 0.593(7) 1 calc PR A 1
H19C H 0.5004 0.6256 0.1668 0.280 Uiso 0.593(7) 1 calc PR A 1
C20 C 0.3532(14) 0.6745(14) 0.2055(5) 0.148(8) Uani 0.593(7) 1 d PDU A 1
H20A H 0.3088 0.6482 0.1920 0.223 Uiso 0.593(7) 1 calc PR A 1
H20B H 0.3260 0.7195 0.2184 0.223 Uiso 0.593(7) 1 calc PR A 1
H20C H 0.3791 0.6291 0.2186 0.223 Uiso 0.593(7) 1 calc PR A 1
C21 C 0.2437(13) 0.8737(11) 0.1794(5) 0.091(4) Uani 0.593(7) 1 d PDU A 1
H21A H 0.1940 0.8499 0.1674 0.109 Uiso 0.593(7) 1 calc PR A 1
H21B H 0.2509 0.8361 0.1978 0.109 Uiso 0.593(7) 1 calc PR A 1
C22 C 0.2200(13) 0.9634(13) 0.1900(5) 0.126(5) Uani 0.593(7) 1 d PDU A 1
H22 H 0.2721 0.9864 0.2014 0.151 Uiso 0.593(7) 1 calc PR A 1
C23 C 0.1987(18) 1.0283(16) 0.1667(6) 0.199(9) Uani 0.593(7) 1 d PDU A 1
H23A H 0.2517 1.0607 0.1610 0.298 Uiso 0.593(7) 1 calc PR A 1
H23B H 0.1550 1.0691 0.1749 0.298 Uiso 0.593(7) 1 calc PR A 1
H23C H 0.1749 0.9990 0.1484 0.298 Uiso 0.593(7) 1 calc PR A 1
C24 C 0.1465(16) 0.956(2) 0.2135(5) 0.201(10) Uani 0.593(7) 1 d PDU A 1
H24A H 0.1707 0.9379 0.2334 0.301 Uiso 0.593(7) 1 calc PR A 1
H24B H 0.1038 0.9124 0.2064 0.301 Uiso 0.593(7) 1 calc PR A 1
H24C H 0.1175 1.0129 0.2157 0.301 Uiso 0.593(7) 1 calc PR A 1
O2 O 0.4094(12) 0.9298(12) 0.1654(4) 0.053(3) Uani 0.593(7) 1 d PDU A 1
P2 P 0.3407(6) 0.8645(6) 0.1563(2) 0.066(2) Uani 0.593(7) 1 d PDU A 1
C213 C 0.2578(13) 0.9165(15) 0.1248(5) 0.109(7) Uani 0.407(7) 1 d PDU A 2
H21C H 0.2486 0.9790 0.1299 0.131 Uiso 0.407(7) 1 calc PR A 2
H21D H 0.2990 0.9144 0.1072 0.131 Uiso 0.407(7) 1 calc PR A 2
C214 C 0.1713(14) 0.8793(15) 0.1141(5) 0.116(6) Uani 0.407(7) 1 d PDU A 2
H214 H 0.1434 0.8480 0.1318 0.139 Uiso 0.407(7) 1 calc PR A 2
C215 C 0.1100(15) 0.9487(18) 0.1032(6) 0.145(11) Uani 0.407(7) 1 d PDU A 2
H21E H 0.0890 0.9338 0.0824 0.217 Uiso 0.407(7) 1 calc PR A 2
H21F H 0.1407 1.0050 0.1025 0.217 Uiso 0.407(7) 1 calc PR A 2
H21G H 0.0601 0.9527 0.1173 0.217 Uiso 0.407(7) 1 calc PR A 2
C216 C 0.189(2) 0.8142(16) 0.0890(6) 0.114(9) Uani 0.407(7) 1 d PDU A 2
H21H H 0.1428 0.7696 0.0889 0.171 Uiso 0.407(7) 1 calc PR A 2
H21I H 0.2458 0.7862 0.0927 0.171 Uiso 0.407(7) 1 calc PR A 2
H21J H 0.1900 0.8443 0.0690 0.171 Uiso 0.407(7) 1 calc PR A 2
C217 C 0.3331(15) 0.7563(11) 0.1459(5) 0.105(6) Uani 0.407(7) 1 d PDU A 2
H21K H 0.2768 0.7243 0.1446 0.126 Uiso 0.407(7) 1 calc PR A 2
H21L H 0.3582 0.7584 0.1249 0.126 Uiso 0.407(7) 1 calc PR A 2
C218 C 0.3982(17) 0.7023(11) 0.1677(5) 0.106(6) Uani 0.407(7) 1 d PDU A 2
H218 H 0.4579 0.7263 0.1634 0.127 Uiso 0.407(7) 1 calc PR A 2
C219 C 0.4030(14) 0.6099(9) 0.1602(6) 0.096(8) Uani 0.407(7) 1 d PDU A 2
H21M H 0.4602 0.5868 0.1665 0.144 Uiso 0.407(7) 1 calc PR A 2
H21N H 0.3955 0.6019 0.1380 0.144 Uiso 0.407(7) 1 calc PR A 2
H21O H 0.3565 0.5784 0.1712 0.144 Uiso 0.407(7) 1 calc PR A 2
C220 C 0.381(2) 0.721(2) 0.2003(6) 0.151(10) Uani 0.407(7) 1 d PDU A 2
H22A H 0.3275 0.6906 0.2069 0.227 Uiso 0.407(7) 1 calc PR A 2
H22B H 0.3725 0.7846 0.2030 0.227 Uiso 0.407(7) 1 calc PR A 2
H22C H 0.4304 0.7018 0.2129 0.227 Uiso 0.407(7) 1 calc PR A 2
C221 C 0.2300(19) 0.8718(15) 0.1874(6) 0.097(6) Uani 0.407(7) 1 d PDU A 2
H22D H 0.1881 0.8228 0.1848 0.117 Uiso 0.407(7) 1 calc PR A 2
H22E H 0.2580 0.8655 0.2079 0.117 Uiso 0.407(7) 1 calc PR A 2
C222 C 0.1807(15) 0.9564(15) 0.1865(7) 0.121(6) Uani 0.407(7) 1 d PDU A 2
H222 H 0.1616 0.9681 0.1648 0.146 Uiso 0.407(7) 1 calc PR A 2
C223 C 0.2314(15) 1.0329(12) 0.1979(6) 0.103(7) Uani 0.407(7) 1 d PDU A 2
H22F H 0.2599 1.0176 0.2175 0.155 Uiso 0.407(7) 1 calc PR A 2
H22G H 0.1917 1.0825 0.2012 0.155 Uiso 0.407(7) 1 calc PR A 2
H22H H 0.2760 1.0489 0.1827 0.155 Uiso 0.407(7) 1 calc PR A 2
C224 C 0.0996(16) 0.942(2) 0.2067(8) 0.167(12) Uani 0.407(7) 1 d PDU A 2
H22I H 0.1178 0.9316 0.2280 0.251 Uiso 0.407(7) 1 calc PR A 2
H22J H 0.0665 0.8920 0.1990 0.251 Uiso 0.407(7) 1 calc PR A 2
H22K H 0.0627 0.9949 0.2059 0.251 Uiso 0.407(7) 1 calc PR A 2
O202 O 0.3917(14) 0.9174(16) 0.1653(7) 0.045(4) Uani 0.407(7) 1 d PDU A 2
P202 P 0.3120(8) 0.8641(10) 0.1583(3) 0.068(3) Uani 0.407(7) 1 d PDU A 2
C25 C 0.6043(13) 1.2480(12) 0.1803(4) 0.061(4) Uani 0.555(8) 1 d PDU A 1
H25A H 0.5417 1.2365 0.1760 0.074 Uiso 0.555(8) 1 calc PR A 1
H25B H 0.6192 1.2156 0.1994 0.074 Uiso 0.555(8) 1 calc PR A 1
C26 C 0.6134(11) 1.3456(12) 0.1874(4) 0.071(5) Uani 0.555(8) 1 d PDU A 1
H26 H 0.6109 1.3817 0.1681 0.085 Uiso 0.555(8) 1 calc PR A 1
C27 C 0.5444(13) 1.3734(12) 0.2104(4) 0.095(6) Uani 0.555(8) 1 d PDU A 1
H27A H 0.5544 1.3433 0.2301 0.142 Uiso 0.555(8) 1 calc PR A 1
H27B H 0.4862 1.3581 0.2025 0.142 Uiso 0.555(8) 1 calc PR A 1
H27C H 0.5478 1.4369 0.2136 0.142 Uiso 0.555(8) 1 calc PR A 1
C28 C 0.6977(12) 1.3596(16) 0.2046(5) 0.135(9) Uani 0.555(8) 1 d PDU A 1
H28A H 0.7119 1.4222 0.2048 0.203 Uiso 0.555(8) 1 calc PR A 1
H28B H 0.7449 1.3272 0.1944 0.203 Uiso 0.555(8) 1 calc PR A 1
H28C H 0.6912 1.3384 0.2258 0.203 Uiso 0.555(8) 1 calc PR A 1
C29 C 0.7804(10) 1.1945(14) 0.1587(4) 0.094(5) Uani 0.555(8) 1 d PDU A 1
H29A H 0.8093 1.2492 0.1518 0.113 Uiso 0.555(8) 1 calc PR A 1
H29B H 0.7863 1.1909 0.1814 0.113 Uiso 0.555(8) 1 calc PR A 1
C30 C 0.8297(12) 1.1139(13) 0.1437(4) 0.094(5) Uani 0.555(8) 1 d PDU A 1
H30 H 0.7905 1.0619 0.1462 0.113 Uiso 0.555(8) 1 calc PR A 1
C31 C 0.8447(13) 1.1246(14) 0.1103(3) 0.095(6) Uani 0.555(8) 1 d PDU A 1
H31A H 0.8700 1.1825 0.1063 0.142 Uiso 0.555(8) 1 calc PR A 1
H31B H 0.7889 1.1192 0.0993 0.142 Uiso 0.555(8) 1 calc PR A 1
H31C H 0.8852 1.0792 0.1031 0.142 Uiso 0.555(8) 1 calc PR A 1
C32 C 0.9109(15) 1.0943(18) 0.1609(5) 0.148(9) Uani 0.555(8) 1 d PDU A 1
H32A H 0.9354 1.0387 0.1536 0.221 Uiso 0.555(8) 1 calc PR A 1
H32B H 0.8977 1.0900 0.1830 0.221 Uiso 0.555(8) 1 calc PR A 1
H32C H 0.9535 1.1413 0.1575 0.221 Uiso 0.555(8) 1 calc PR A 1
C33 C 0.6635(10) 1.2735(12) 0.1168(4) 0.058(5) Uani 0.555(8) 1 d PDU A 1
H33A H 0.6913 1.3294 0.1230 0.069 Uiso 0.555(8) 1 calc PR A 1
H33B H 0.6990 1.2481 0.1000 0.069 Uiso 0.555(8) 1 calc PR A 1
C34 C 0.5737(10) 1.2930(8) 0.1045(3) 0.063(4) Uani 0.555(8) 1 d PDU A 1
H34 H 0.5308 1.2881 0.1219 0.076 Uiso 0.555(8) 1 calc PR A 1
C35 C 0.5495(13) 1.2268(9) 0.0803(3) 0.087(5) Uani 0.555(8) 1 d PDU A 1
H35A H 0.5862 1.2356 0.0619 0.130 Uiso 0.555(8) 1 calc PR A 1
H35B H 0.4878 1.2340 0.0747 0.130 Uiso 0.555(8) 1 calc PR A 1
H35C H 0.5589 1.1676 0.0884 0.130 Uiso 0.555(8) 1 calc PR A 1
C36 C 0.5690(10) 1.3836(8) 0.0919(4) 0.084(5) Uani 0.555(8) 1 d PDU A 1
H36A H 0.5853 1.4256 0.1080 0.125 Uiso 0.555(8) 1 calc PR A 1
H36B H 0.5092 1.3957 0.0849 0.125 Uiso 0.555(8) 1 calc PR A 1
H36C H 0.6095 1.3891 0.0744 0.125 Uiso 0.555(8) 1 calc PR A 1
O3 O 0.6319(9) 1.1100(11) 0.1422(5) 0.045(3) Uani 0.555(8) 1 d PDU A 1
P3 P 0.6674(8) 1.2003(9) 0.1491(3) 0.053(2) Uani 0.555(8) 1 d PDU A 1
C225 C 0.6008(18) 1.2611(14) 0.1740(6) 0.074(6) Uani 0.445(8) 1 d PDU A 2
H22L H 0.5367 1.2531 0.1718 0.088 Uiso 0.445(8) 1 calc PR A 2
H22M H 0.6174 1.2357 0.1941 0.088 Uiso 0.445(8) 1 calc PR A 2
C226 C 0.6170(15) 1.3574(15) 0.1760(6) 0.077(6) Uani 0.445(8) 1 d PDU A 2
H226 H 0.6009 1.3792 0.1550 0.092 Uiso 0.445(8) 1 calc PR A 2
C227 C 0.5588(18) 1.4074(16) 0.1966(6) 0.102(8) Uani 0.445(8) 1 d PDU A 2
H22N H 0.5688 1.3893 0.2180 0.153 Uiso 0.445(8) 1 calc PR A 2
H22O H 0.4977 1.3960 0.1910 0.153 Uiso 0.445(8) 1 calc PR A 2
H22P H 0.5711 1.4701 0.1945 0.153 Uiso 0.445(8) 1 calc PR A 2
C228 C 0.7082(15) 1.3896(16) 0.1802(7) 0.118(8) Uani 0.445(8) 1 d PDU A 2
H22Q H 0.7070 1.4516 0.1861 0.177 Uiso 0.445(8) 1 calc PR A 2
H22R H 0.7406 1.3829 0.1608 0.177 Uiso 0.445(8) 1 calc PR A 2
H22S H 0.7371 1.3556 0.1964 0.177 Uiso 0.445(8) 1 calc PR A 2
C229 C 0.7589(11) 1.1735(16) 0.1589(5) 0.080(5) Uani 0.445(8) 1 d PDU A 2
H22T H 0.7780 1.2284 0.1691 0.096 Uiso 0.445(8) 1 calc PR A 2
H22U H 0.7521 1.1295 0.1755 0.096 Uiso 0.445(8) 1 calc PR A 2
C230 C 0.8372(12) 1.1425(16) 0.1387(5) 0.088(5) Uani 0.445(8) 1 d PDU A 2
H230 H 0.8452 1.1922 0.1239 0.105 Uiso 0.445(8) 1 calc PR A 2
C231 C 0.8108(14) 1.0703(13) 0.1186(5) 0.084(6) Uani 0.445(8) 1 d PDU A 2
H23D H 0.7914 1.0207 0.1312 0.126 Uiso 0.445(8) 1 calc PR A 2
H23E H 0.8607 1.0523 0.1058 0.126 Uiso 0.445(8) 1 calc PR A 2
H23F H 0.7627 1.0895 0.1052 0.126 Uiso 0.445(8) 1 calc PR A 2
C232 C 0.9251(10) 1.1349(10) 0.1534(5) 0.054(4) Uani 0.445(8) 1 d PDU A 2
H23G H 0.9184 1.1133 0.1746 0.082 Uiso 0.445(8) 1 calc PR A 2
H23H H 0.9533 1.1926 0.1538 0.082 Uiso 0.445(8) 1 calc PR A 2
H23I H 0.9612 1.0940 0.1415 0.082 Uiso 0.445(8) 1 calc PR A 2
C233 C 0.6545(12) 1.2577(16) 0.1093(4) 0.055(5) Uani 0.445(8) 1 d PDU A 2
H23J H 0.6697 1.3187 0.1149 0.066 Uiso 0.445(8) 1 calc PR A 2
H23K H 0.7023 1.2350 0.0961 0.066 Uiso 0.445(8) 1 calc PR A 2
C234 C 0.5728(11) 1.2597(16) 0.0906(4) 0.075(5) Uani 0.445(8) 1 d PDU A 2
H234 H 0.5623 1.1970 0.0851 0.089 Uiso 0.445(8) 1 calc PR A 2
C235 C 0.4903(10) 1.2880(12) 0.1049(4) 0.080(5) Uani 0.445(8) 1 d PDU A 2
H23L H 0.4773 1.2505 0.1227 0.120 Uiso 0.445(8) 1 calc PR A 2
H23M H 0.4427 1.2834 0.0898 0.120 Uiso 0.445(8) 1 calc PR A 2
H23N H 0.4958 1.3489 0.1118 0.120 Uiso 0.445(8) 1 calc PR A 2
C236 C 0.5876(12) 1.3050(15) 0.0594(3) 0.094(7) Uani 0.445(8) 1 d PDU A 2
H23O H 0.5326 1.3060 0.0477 0.141 Uiso 0.445(8) 1 calc PR A 2
H23P H 0.6320 1.2728 0.0476 0.141 Uiso 0.445(8) 1 calc PR A 2
H23Q H 0.6078 1.3652 0.0628 0.141 Uiso 0.445(8) 1 calc PR A 2
O203 O 0.6008(11) 1.1103(12) 0.1399(6) 0.043(4) Uani 0.445(8) 1 d PDU A 2
P203 P 0.6524(10) 1.1938(11) 0.1443(4) 0.052(3) Uani 0.445(8) 1 d PDU A 2
N11 N 0.3987(4) 1.0981(4) 0.12304(12) 0.0680(17) Uani 1 1 d U . .
O11 O 0.4397(3) 1.0390(3) 0.10844(8) 0.0615(12) Uani 1 1 d U A .
O12 O 0.4233(4) 1.1137(3) 0.15066(9) 0.0681(13) Uani 1 1 d U A .
O13 O 0.3402(4) 1.1390(4) 0.11099(11) 0.092(2) Uani 1 1 d U A .
N21 N 0.5692(5) 0.8907(4) 0.09489(11) 0.0669(16) Uani 1 1 d U A .
O21 O 0.6068(3) 0.9632(3) 0.09895(9) 0.0696(14) Uani 1 1 d U A .
O22 O 0.5240(4) 0.8593(3) 0.11713(9) 0.0654(14) Uani 1 1 d U A .
O23 O 0.5764(4) 0.8490(4) 0.07057(9) 0.0874(19) Uani 1 1 d U . .
N31 N 0.6541(5) 0.8635(4) 0.18018(11) 0.0632(16) Uani 1 1 d U . .
O31 O 0.5722(4) 0.8581(3) 0.18372(9) 0.0629(14) Uani 1 1 d U A .
O32 O 0.6806(3) 0.9231(3) 0.16127(9) 0.0623(13) Uani 1 1 d U A .
O33 O 0.7058(4) 0.8156(4) 0.19364(10) 0.0856(18) 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
Gd1 O203 2.165(19) . ?
Gd1 O2 2.199(16) . ?
Gd1 O1 2.325(3) . ?
Gd1 O3 2.402(15) . ?
Gd1 O202 2.51(2) . ?
Gd1 O11 2.475(4) . ?
Gd1 O22 2.485(4) . ?
Gd1 O32 2.489(5) . ?
Gd1 O31 2.513(4) . ?
Gd1 O12 2.545(4) . ?
Gd1 O21 2.558(4) . ?
Gd1 N21 2.923(5) . ?
C1 C2 1.530(9) . ?
C1 P1 1.800(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.507(8) . ?
C2 C4 1.528(8) . ?
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 1.565(7) . ?
C5 P1 1.787(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.504(9) . ?
C6 C7 1.510(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 1.499(10) . ?
C9 P1 1.800(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.448(12) . ?
C10 C12 1.547(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 1.515(4) . ?
C13 C14 1.471(13) . ?
C13 P2 1.847(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.477(15) . ?
C14 C16 1.521(14) . ?
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 1.533(15) . ?
C17 P2 1.784(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.445(15) . ?
C18 C20 1.477(14) . ?
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 1.489(15) . ?
C21 P2 1.792(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.451(16) . ?
C22 C24 1.521(16) . ?
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 1.498(10) . ?
C213 C214 1.511(16) . ?
C213 P202 1.850(13) . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C214 C215 1.490(17) . ?
C214 C216 1.498(17) . ?
C214 H214 1.0000 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C215 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
C216 H21J 0.9800 . ?
C217 C218 1.598(16) . ?
C217 P202 1.760(13) . ?
C217 H21K 0.9900 . ?
C217 H21L 0.9900 . ?
C218 C219 1.449(16) . ?
C218 C220 1.471(16) . ?
C218 H218 1.0000 . ?
C219 H21M 0.9800 . ?
C219 H21N 0.9800 . ?
C219 H21O 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 C222 1.496(16) . ?
C221 P202 1.781(13) . ?
C221 H22D 0.9900 . ?
C221 H22E 0.9900 . ?
C222 C223 1.486(17) . ?
C222 C224 1.530(17) . ?
C222 H222 1.0000 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C224 H22J 0.9800 . ?
C224 H22K 0.9800 . ?
O202 P202 1.496(12) . ?
C25 C26 1.527(13) . ?
C25 P3 1.813(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.503(14) . ?
C26 C27 1.513(14) . ?
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 1.582(15) . ?
C29 P3 1.776(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.477(14) . ?
C30 C31 1.473(15) . ?
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 1.502(14) . ?
C33 P3 1.792(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.504(13) . ?
C34 C36 1.489(14) . ?
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 1.510(10) . ?
C225 C226 1.494(14) . ?
C225 P203 1.826(12) . ?
C225 H22L 0.9900 . ?
C225 H22M 0.9900 . ?
C226 C227 1.472(15) . ?
C226 C228 1.488(15) . ?
C226 H226 1.0000 . ?
C227 H22N 0.9800 . ?
C227 H22O 0.9800 . ?
C227 H22P 0.9800 . ?
C228 H22Q 0.9800 . ?
C228 H22R 0.9800 . ?
C228 H22S 0.9800 . ?
C229 C230 1.555(15) . ?
C229 P203 1.772(13) . ?
C229 H22T 0.9900 . ?
C229 H22U 0.9900 . ?
C230 C231 1.463(16) . ?
C230 C232 1.489(14) . ?
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 1.488(15) . ?
C233 P203 1.802(12) . ?
C233 H23J 0.9900 . ?
C233 H23K 0.9900 . ?
C234 C235 1.468(16) . ?
C234 C236 1.538(15) . ?
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 1.510(11) . ?
N11 O13 1.207(7) . ?
N11 O11 1.268(6) . ?
N11 O12 1.277(7) . ?
N21 O23 1.236(6) . ?
N21 O21 1.258(8) . ?
N21 O22 1.279(7) . ?
N31 O33 1.224(7) . ?
N31 O31 1.263(8) . ?
N31 O32 1.289(7) . ?
 
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 Gd1 O2 145.4(7) . . ?
O203 Gd1 O1 84.1(6) . . ?
O2 Gd1 O1 86.6(5) . . ?
O203 Gd1 O3 10.7(8) . . ?
O2 Gd1 O3 154.3(7) . . ?
O1 Gd1 O3 81.7(5) . . ?
O203 Gd1 O202 146.6(8) . . ?
O2 Gd1 O202 2.4(11) . . ?
O1 Gd1 O202 88.9(6) . . ?
O3 Gd1 O202 155.9(7) . . ?
O203 Gd1 O11 80.8(6) . . ?
O2 Gd1 O11 80.1(5) . . ?
O1 Gd1 O11 130.27(13) . . ?
O3 Gd1 O11 90.2(4) . . ?
O202 Gd1 O11 79.0(6) . . ?
O203 Gd1 O22 125.1(6) . . ?
O2 Gd1 O22 77.3(5) . . ?
O1 Gd1 O22 146.36(13) . . ?
O3 Gd1 O22 123.6(4) . . ?
O202 Gd1 O22 74.9(7) . . ?
O11 Gd1 O22 76.04(14) . . ?
O203 Gd1 O32 88.0(5) . . ?
O2 Gd1 O32 124.2(6) . . ?
O1 Gd1 O32 84.82(14) . . ?
O3 Gd1 O32 77.5(4) . . ?
O202 Gd1 O32 123.9(6) . . ?
O11 Gd1 O32 141.07(13) . . ?
O22 Gd1 O32 80.47(17) . . ?
O203 Gd1 O31 134.4(5) . . ?
O2 Gd1 O31 73.5(6) . . ?
O1 Gd1 O31 74.04(13) . . ?
O3 Gd1 O31 124.1(4) . . ?
O202 Gd1 O31 73.5(6) . . ?
O11 Gd1 O31 142.94(16) . . ?
O22 Gd1 O31 73.16(14) . . ?
O32 Gd1 O31 51.18(17) . . ?
O203 Gd1 O12 70.9(5) . . ?
O2 Gd1 O12 74.6(6) . . ?
O1 Gd1 O12 79.07(14) . . ?
O3 Gd1 O12 80.8(4) . . ?
O202 Gd1 O12 75.6(6) . . ?
O11 Gd1 O12 51.21(13) . . ?
O22 Gd1 O12 123.15(16) . . ?
O32 Gd1 O12 154.56(18) . . ?
O31 Gd1 O12 139.01(15) . . ?
O203 Gd1 O21 74.2(6) . . ?
O2 Gd1 O21 123.8(5) . . ?
O1 Gd1 O21 148.89(16) . . ?
O3 Gd1 O21 72.9(5) . . ?
O202 Gd1 O21 121.3(6) . . ?
O11 Gd1 O21 68.45(15) . . ?
O22 Gd1 O21 51.08(15) . . ?
O32 Gd1 O21 72.63(15) . . ?
O31 Gd1 O21 105.73(15) . . ?
O12 Gd1 O21 113.20(14) . . ?
O203 Gd1 N21 99.3(6) . . ?
O2 Gd1 N21 100.2(5) . . ?
O1 Gd1 N21 161.09(15) . . ?
O3 Gd1 N21 98.3(5) . . ?
O202 Gd1 N21 97.7(7) . . ?
O11 Gd1 N21 68.58(14) . . ?
O22 Gd1 N21 25.76(17) . . ?
O32 Gd1 N21 76.76(15) . . ?
O31 Gd1 N21 90.82(15) . . ?
O12 Gd1 N21 119.71(14) . . ?
O21 Gd1 N21 25.43(17) . . ?
C2 C1 P1 117.1(5) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C4 109.5(6) . . ?
C3 C2 C1 112.3(5) . . ?
C4 C2 C1 110.1(6) . . ?
C3 C2 H2 108.3 . . ?
C4 C2 H2 108.3 . . ?
C1 C2 H2 108.3 . . ?
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 119.4(4) . . ?
C6 C5 H5A 107.5 . . ?
P1 C5 H5A 107.5 . . ?
C6 C5 H5B 107.5 . . ?
P1 C5 H5B 107.5 . . ?
H5A C5 H5B 107.0 . . ?
C8 C6 C7 109.7(7) . . ?
C8 C6 C5 111.9(6) . . ?
C7 C6 C5 108.9(5) . . ?
C8 C6 H6 108.8 . . ?
C7 C6 H6 108.8 . . ?
C5 C6 H6 108.8 . . ?
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 116.1(5) . . ?
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 109.5(8) . . ?
C11 C10 C12 107.6(9) . . ?
C9 C10 C12 107.1(8) . . ?
C11 C10 H10 110.8 . . ?
C9 C10 H10 110.8 . . ?
C12 C10 H10 110.8 . . ?
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 Gd1 146.6(2) . . ?
O1 P1 C5 110.2(2) . . ?
O1 P1 C9 112.0(3) . . ?
C5 P1 C9 106.6(3) . . ?
O1 P1 C1 112.2(3) . . ?
C5 P1 C1 107.4(3) . . ?
C9 P1 C1 108.2(3) . . ?
C14 C13 P2 117.5(9) . . ?
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 . . ?
C15 C14 C13 114.2(12) . . ?
C15 C14 C16 109.4(11) . . ?
C13 C14 C16 109.5(12) . . ?
C15 C14 H14 107.9 . . ?
C13 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
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 122.4(12) . . ?
C18 C17 H17A 106.7 . . ?
P2 C17 H17A 106.7 . . ?
C18 C17 H17B 106.7 . . ?
P2 C17 H17B 106.7 . . ?
H17A C17 H17B 106.6 . . ?
C19 C18 C20 107.9(14) . . ?
C19 C18 C17 123.2(17) . . ?
C20 C18 C17 112.3(15) . . ?
C19 C18 H18 103.7 . . ?
C20 C18 H18 103.7 . . ?
C17 C18 H18 103.7 . . ?
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 116.3(12) . . ?
C22 C21 H21A 108.2 . . ?
P2 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
P2 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 118.0(18) . . ?
C23 C22 C24 110.5(16) . . ?
C21 C22 C24 108.5(16) . . ?
C23 C22 H22 106.4 . . ?
C21 C22 H22 106.4 . . ?
C24 C22 H22 106.4 . . ?
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 Gd1 144.1(12) . . ?
O2 P2 C17 109.9(10) . . ?
O2 P2 C21 112.4(9) . . ?
C17 P2 C21 112.5(8) . . ?
O2 P2 C13 108.5(8) . . ?
C17 P2 C13 103.5(8) . . ?
C21 P2 C13 109.6(9) . . ?
C214 C213 P202 118.0(13) . . ?
C214 C213 H21C 107.8 . . ?
P202 C213 H21C 107.8 . . ?
C214 C213 H21D 107.8 . . ?
P202 C213 H21D 107.8 . . ?
H21C C213 H21D 107.2 . . ?
C215 C214 C216 110.7(17) . . ?
C215 C214 C213 112.3(17) . . ?
C216 C214 C213 108.3(19) . . ?
C215 C214 H214 108.5 . . ?
C216 C214 H214 108.5 . . ?
C213 C214 H214 108.5 . . ?
C214 C215 H21E 109.5 . . ?
C214 C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C214 C215 H21G 109.5 . . ?
H21E C215 H21G 109.5 . . ?
H21F C215 H21G 109.5 . . ?
C214 C216 H21H 109.5 . . ?
C214 C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
C214 C216 H21J 109.5 . . ?
H21H C216 H21J 109.5 . . ?
H21I C216 H21J 109.5 . . ?
C218 C217 P202 114.6(12) . . ?
C218 C217 H21K 108.6 . . ?
P202 C217 H21K 108.6 . . ?
C218 C217 H21L 108.6 . . ?
P202 C217 H21L 108.6 . . ?
H21K C217 H21L 107.6 . . ?
C219 C218 C220 114.6(19) . . ?
C219 C218 C217 113.7(17) . . ?
C220 C218 C217 110.6(17) . . ?
C219 C218 H218 105.7 . . ?
C220 C218 H218 105.7 . . ?
C217 C218 H218 105.7 . . ?
C218 C219 H21M 109.5 . . ?
C218 C219 H21N 109.5 . . ?
H21M C219 H21N 109.5 . . ?
C218 C219 H21O 109.5 . . ?
H21M C219 H21O 109.5 . . ?
H21N C219 H21O 109.5 . . ?
C218 C220 H22A 109.5 . . ?
C218 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C218 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C222 C221 P202 113.1(15) . . ?
C222 C221 H22D 109.0 . . ?
P202 C221 H22D 109.0 . . ?
C222 C221 H22E 109.0 . . ?
P202 C221 H22E 109.0 . . ?
H22D C221 H22E 107.8 . . ?
C223 C222 C221 114(2) . . ?
C223 C222 C224 109.8(18) . . ?
C221 C222 C224 105.8(18) . . ?
C223 C222 H222 109.0 . . ?
C221 C222 H222 109.0 . . ?
C224 C222 H222 109.0 . . ?
C222 C223 H22F 109.5 . . ?
C222 C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C222 C223 H22H 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C222 C224 H22I 109.5 . . ?
C222 C224 H22J 109.5 . . ?
H22I C224 H22J 109.5 . . ?
C222 C224 H22K 109.5 . . ?
H22I C224 H22K 109.5 . . ?
H22J C224 H22K 109.5 . . ?
P202 O202 Gd1 153.3(17) . . ?
O202 P202 C217 115.0(12) . . ?
O202 P202 C221 113.0(13) . . ?
C217 P202 C221 113.9(11) . . ?
O202 P202 C213 106.8(12) . . ?
C217 P202 C213 104.4(11) . . ?
C221 P202 C213 102.2(11) . . ?
C26 C25 P3 119.5(11) . . ?
C26 C25 H25A 107.4 . . ?
P3 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
P3 C25 H25B 107.4 . . ?
H25A C25 H25B 107.0 . . ?
C28 C26 C27 103.2(12) . . ?
C28 C26 C25 108.4(14) . . ?
C27 C26 C25 110.0(12) . . ?
C28 C26 H26 111.6 . . ?
C27 C26 H26 111.6 . . ?
C25 C26 H26 111.6 . . ?
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 113.9(12) . . ?
C30 C29 H29A 108.8 . . ?
P3 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
P3 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C32 C30 C31 112.8(15) . . ?
C32 C30 C29 110.4(14) . . ?
C31 C30 C29 113.0(15) . . ?
C32 C30 H30 106.7 . . ?
C31 C30 H30 106.7 . . ?
C29 C30 H30 106.7 . . ?
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 115.6(11) . . ?
C34 C33 H33A 108.4 . . ?
P3 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
P3 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 109.8(13) . . ?
C35 C34 C36 110.8(11) . . ?
C33 C34 C36 111.0(11) . . ?
C35 C34 H34 108.4 . . ?
C33 C34 H34 108.4 . . ?
C36 C34 H34 108.4 . . ?
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 Gd1 152.8(11) . . ?
O3 P3 C29 110.4(9) . . ?
O3 P3 C33 113.8(9) . . ?
C29 P3 C33 104.2(10) . . ?
O3 P3 C25 108.9(9) . . ?
C29 P3 C25 111.3(9) . . ?
C33 P3 C25 108.3(9) . . ?
C226 C225 P203 121.7(14) . . ?
C226 C225 H22L 106.9 . . ?
P203 C225 H22L 106.9 . . ?
C226 C225 H22M 106.9 . . ?
P203 C225 H22M 106.9 . . ?
H22L C225 H22M 106.7 . . ?
C227 C226 C228 108.7(16) . . ?
C227 C226 C225 116.5(16) . . ?
C228 C226 C225 119.2(17) . . ?
C227 C226 H226 103.4 . . ?
C228 C226 H226 103.4 . . ?
C225 C226 H226 103.4 . . ?
C226 C227 H22N 109.5 . . ?
C226 C227 H22O 109.5 . . ?
H22N C227 H22O 109.5 . . ?
C226 C227 H22P 109.5 . . ?
H22N C227 H22P 109.5 . . ?
H22O C227 H22P 109.5 . . ?
C226 C228 H22Q 109.5 . . ?
C226 C228 H22R 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
C226 C228 H22S 109.5 . . ?
H22Q C228 H22S 109.5 . . ?
H22R C228 H22S 109.5 . . ?
C230 C229 P203 123.8(13) . . ?
C230 C229 H22T 106.4 . . ?
P203 C229 H22T 106.4 . . ?
C230 C229 H22U 106.4 . . ?
P203 C229 H22U 106.4 . . ?
H22T C229 H22U 106.4 . . ?
C231 C230 C232 116.4(15) . . ?
C231 C230 C229 110.7(16) . . ?
C232 C230 C229 118.4(14) . . ?
C231 C230 H230 102.9 . . ?
C232 C230 H230 102.9 . . ?
C229 C230 H230 102.9 . . ?
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 117.0(12) . . ?
C234 C233 H23J 108.0 . . ?
P203 C233 H23J 108.0 . . ?
C234 C233 H23K 108.0 . . ?
P203 C233 H23K 108.0 . . ?
H23J C233 H23K 107.3 . . ?
C235 C234 C233 119.7(17) . . ?
C235 C234 C236 111.5(14) . . ?
C233 C234 C236 111.4(13) . . ?
C235 C234 H234 104.1 . . ?
C233 C234 H234 104.1 . . ?
C236 C234 H234 104.1 . . ?
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 Gd1 159.4(14) . . ?
O203 P203 C229 112.1(11) . . ?
O203 P203 C233 111.2(11) . . ?
C229 P203 C233 112.3(11) . . ?
O203 P203 C225 109.7(11) . . ?
C229 P203 C225 104.0(11) . . ?
C233 P203 C225 107.1(11) . . ?
O13 N11 O11 121.1(6) . . ?
O13 N11 O12 121.8(5) . . ?
O11 N11 O12 117.1(5) . . ?
O13 N11 Gd1 176.5(6) . . ?
O11 N11 Gd1 57.0(3) . . ?
O12 N11 Gd1 60.2(3) . . ?
N11 O11 Gd1 97.5(3) . . ?
N11 O12 Gd1 93.9(3) . . ?
O23 N21 O21 122.1(6) . . ?
O23 N21 O22 119.8(7) . . ?
O21 N21 O22 118.1(5) . . ?
O23 N21 Gd1 174.5(5) . . ?
O21 N21 Gd1 60.9(3) . . ?
O22 N21 Gd1 57.6(3) . . ?
N21 O21 Gd1 93.7(3) . . ?
N21 O22 Gd1 96.7(4) . . ?
O33 N31 O31 122.8(7) . . ?
O33 N31 O32 121.5(7) . . ?
O31 N31 O32 115.7(6) . . ?
O33 N31 Gd1 175.4(5) . . ?
O31 N31 Gd1 58.4(3) . . ?
O32 N31 Gd1 57.5(3) . . ?
N31 O31 Gd1 96.3(4) . . ?
N31 O32 Gd1 96.6(4) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.812
_refine_diff_density_min   -1.645
_refine_diff_density_rms    0.085
