#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/03/1520332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520332
loop_
_publ_author_name
'Platt, Andrew'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C36H81N3O12P3Sm
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1238
_journal_year                    2009
_chemical_formula_sum            'C36 H81 N3 O12 P3 Sm'
_chemical_formula_weight         991.30
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2470(5)
_cell_length_b                   15.2470(5)
_cell_length_c                   43.4821(18)
_cell_measurement_reflns_used    11333
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     10108.3(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            97636
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut Block'
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11524
_refine_ls_number_restraints     970
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+69.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                7298
_reflns_number_total             11524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1238.cif
_cod_data_source_block           2009src1086
_cod_depositor_comments
;
Citation :
Platt, Andrew and Horton, Peter N. and Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1238)

More at:
http://ecrystals.chem.soton.ac.uk/1238/
;
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               1520332
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'
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
Sm1 Sm 0.53464(4) 0.98913(3) 0.151172(10) 0.06174(19) Uani 1 1 d . A .
C1 C 0.4562(7) 0.9367(7) 0.24200(19) 0.076(3) Uani 1 1 d DU A .
H1A H 0.4017 0.9584 0.2323 0.092 Uiso 1 1 calc R . .
H1B H 0.4739 0.8831 0.2307 0.092 Uiso 1 1 calc R . .
C2 C 0.4328(7) 0.9086(8) 0.2756(2) 0.073(3) Uani 1 1 d DU . .
H2 H 0.4407 0.9599 0.2897 0.087 Uiso 1 1 calc R . .
C3 C 0.4927(9) 0.8345(8) 0.2859(3) 0.090(4) Uani 1 1 d DU . .
H3A H 0.4704 0.8093 0.3051 0.135 Uiso 1 1 calc R . .
H3B H 0.5520 0.8574 0.2892 0.135 Uiso 1 1 calc R . .
H3C H 0.4943 0.7890 0.2700 0.135 Uiso 1 1 calc R . .
C4 C 0.3398(8) 0.8792(9) 0.2767(2) 0.088(4) Uani 1 1 d DU . .
H4A H 0.3325 0.8274 0.2636 0.131 Uiso 1 1 calc R . .
H4B H 0.3017 0.9264 0.2693 0.131 Uiso 1 1 calc R . .
H4C H 0.3240 0.8644 0.2979 0.131 Uiso 1 1 calc R . .
C5 C 0.5106(7) 1.1121(7) 0.2589(2) 0.068(3) Uani 1 1 d DU A .
H5A H 0.5266 1.0991 0.2805 0.081 Uiso 1 1 calc R . .
H5B H 0.5476 1.1618 0.2521 0.081 Uiso 1 1 calc R . .
C6 C 0.4163(7) 1.1424(8) 0.2585(2) 0.070(3) Uani 1 1 d DU . .
H6 H 0.3787 1.0911 0.2641 0.085 Uiso 1 1 calc R . .
C7 C 0.3882(9) 1.1735(9) 0.2271(2) 0.087(4) Uani 1 1 d DU . .
H7A H 0.4295 1.2180 0.2197 0.130 Uiso 1 1 calc R . .
H7B H 0.3293 1.1989 0.2284 0.130 Uiso 1 1 calc R . .
H7C H 0.3876 1.1238 0.2128 0.130 Uiso 1 1 calc R . .
C8 C 0.4015(8) 1.2131(8) 0.2823(3) 0.077(4) Uani 1 1 d DU . .
H8A H 0.4478 1.2575 0.2806 0.115 Uiso 1 1 calc R . .
H8B H 0.4030 1.1870 0.3029 0.115 Uiso 1 1 calc R . .
H8C H 0.3443 1.2406 0.2789 0.115 Uiso 1 1 calc R . .
C9 C 0.6392(6) 0.9714(8) 0.2502(2) 0.081(4) Uani 1 1 d DU A .
H9A H 0.6402 0.9790 0.2728 0.097 Uiso 1 1 calc R . .
H9B H 0.6388 0.9076 0.2460 0.097 Uiso 1 1 calc R . .
C10 C 0.7235(9) 1.0103(11) 0.2370(3) 0.114(4) Uani 1 1 d DU . .
H10 H 0.7228 1.0064 0.2140 0.137 Uiso 1 1 calc R . .
C11 C 0.7975(10) 0.9583(14) 0.2495(5) 0.181(8) Uani 1 1 d DU . .
H11A H 0.8502 0.9690 0.2371 0.271 Uiso 1 1 calc R . .
H11B H 0.7827 0.8958 0.2488 0.271 Uiso 1 1 calc R . .
H11C H 0.8085 0.9757 0.2708 0.271 Uiso 1 1 calc R . .
C12 C 0.7351(11) 1.0985(12) 0.2463(4) 0.145(7) Uani 1 1 d DU . .
H12A H 0.7543 1.1001 0.2678 0.217 Uiso 1 1 calc R . .
H12B H 0.6794 1.1301 0.2442 0.217 Uiso 1 1 calc R . .
H12C H 0.7796 1.1263 0.2333 0.217 Uiso 1 1 calc R . .
O1 O 0.5461(4) 1.0414(4) 0.20209(11) 0.0569(17) Uani 1 1 d DU A .
P1 P 0.53951(19) 1.0176(2) 0.23582(5) 0.0643(7) Uani 1 1 d DU . .
C13 C 0.2467(12) 0.8677(13) 0.1791(5) 0.092(5) Uani 0.619(8) 1 d PDU A 1
H13A H 0.2028 0.8322 0.1679 0.111 Uiso 0.619(8) 1 calc PR A 1
H13B H 0.2592 0.8354 0.1984 0.111 Uiso 0.619(8) 1 calc PR A 1
C14 C 0.1993(17) 0.9486(15) 0.1889(7) 0.128(5) Uani 0.619(8) 1 d PDU A 1
H14 H 0.1623 0.9569 0.1701 0.153 Uiso 0.619(8) 1 calc PR A 1
C15 C 0.1266(17) 0.9404(18) 0.2123(6) 0.149(9) Uani 0.619(8) 1 d PDU A 1
H15A H 0.1520 0.9297 0.2327 0.223 Uiso 0.619(8) 1 calc PR A 1
H15B H 0.0883 0.8913 0.2067 0.223 Uiso 0.619(8) 1 calc PR A 1
H15C H 0.0924 0.9948 0.2128 0.223 Uiso 0.619(8) 1 calc PR A 1
C16 C 0.2435(18) 1.0311(16) 0.1885(8) 0.139(8) Uani 0.619(8) 1 d PDU A 1
H16A H 0.2778 1.0364 0.1696 0.209 Uiso 0.619(8) 1 calc PR A 1
H16B H 0.2827 1.0350 0.2063 0.209 Uiso 0.619(8) 1 calc PR A 1
H16C H 0.2002 1.0786 0.1895 0.209 Uiso 0.619(8) 1 calc PR A 1
C17 C 0.3153(15) 0.8784(14) 0.1165(4) 0.115(6) Uani 0.619(8) 1 d PDU A 1
H17A H 0.2912 0.9386 0.1151 0.138 Uiso 0.619(8) 1 calc PR A 1
H17B H 0.3709 0.8785 0.1047 0.138 Uiso 0.619(8) 1 calc PR A 1
C18 C 0.2549(14) 0.8216(14) 0.0999(4) 0.103(5) Uani 0.619(8) 1 d PDU A 1
H18 H 0.2351 0.7772 0.1154 0.124 Uiso 0.619(8) 1 calc PR A 1
C19 C 0.1732(14) 0.8627(16) 0.0882(6) 0.100(7) Uani 0.619(8) 1 d PDU A 1
H19A H 0.1432 0.8930 0.1051 0.150 Uiso 0.619(8) 1 calc PR A 1
H19B H 0.1346 0.8172 0.0798 0.150 Uiso 0.619(8) 1 calc PR A 1
H19C H 0.1878 0.9050 0.0720 0.150 Uiso 0.619(8) 1 calc PR A 1
C20 C 0.3011(15) 0.7698(17) 0.0755(5) 0.130(9) Uani 0.619(8) 1 d PDU A 1
H20A H 0.2981 0.7072 0.0805 0.195 Uiso 0.619(8) 1 calc PR A 1
H20B H 0.3626 0.7882 0.0744 0.195 Uiso 0.619(8) 1 calc PR A 1
H20C H 0.2727 0.7802 0.0556 0.195 Uiso 0.619(8) 1 calc PR A 1
C21 C 0.3904(18) 0.7519(12) 0.1572(6) 0.173(9) Uani 0.619(8) 1 d PDU A 1
H21A H 0.3447 0.7111 0.1496 0.207 Uiso 0.619(8) 1 calc PR A 1
H21B H 0.4388 0.7507 0.1420 0.207 Uiso 0.619(8) 1 calc PR A 1
C22 C 0.4261(17) 0.7146(18) 0.1875(7) 0.177(9) Uani 0.619(8) 1 d PDU A 1
H22 H 0.4416 0.7669 0.2002 0.212 Uiso 0.619(8) 1 calc PR A 1
C23 C 0.3560(18) 0.671(2) 0.2039(7) 0.174(11) Uani 0.619(8) 1 d PDU A 1
H23A H 0.3385 0.6181 0.1927 0.260 Uiso 0.619(8) 1 calc PR A 1
H23B H 0.3056 0.7108 0.2056 0.260 Uiso 0.619(8) 1 calc PR A 1
H23C H 0.3763 0.6550 0.2245 0.260 Uiso 0.619(8) 1 calc PR A 1
C24 C 0.5005(18) 0.660(2) 0.1885(9) 0.217(14) Uani 0.619(8) 1 d PDU A 1
H24A H 0.5535 0.6956 0.1901 0.325 Uiso 0.619(8) 1 calc PR A 1
H24B H 0.5032 0.6244 0.1696 0.325 Uiso 0.619(8) 1 calc PR A 1
H24C H 0.4964 0.6207 0.2063 0.325 Uiso 0.619(8) 1 calc PR A 1
O2 O 0.4105(10) 0.9287(10) 0.1653(4) 0.051(3) Uani 0.619(8) 1 d PDU A 1
P2 P 0.3446(6) 0.8604(6) 0.15696(19) 0.067(2) Uani 0.619(8) 1 d PDU A 1
C113 C 0.225(2) 0.8777(19) 0.1866(7) 0.108(6) Uani 0.381(8) 1 d PDU A 2
H11D H 0.1794 0.8319 0.1837 0.129 Uiso 0.381(8) 1 calc PR A 2
H11E H 0.2519 0.8679 0.2069 0.129 Uiso 0.381(8) 1 calc PR A 2
C114 C 0.178(2) 0.968(2) 0.1872(8) 0.135(6) Uani 0.381(8) 1 d PDU A 2
H114 H 0.1144 0.9588 0.1915 0.162 Uiso 0.381(8) 1 calc PR A 2
C115 C 0.215(4) 1.028(3) 0.2116(9) 0.148(10) Uani 0.381(8) 1 d PDU A 2
H11F H 0.1836 1.0836 0.2114 0.223 Uiso 0.381(8) 1 calc PR A 2
H11G H 0.2775 1.0380 0.2075 0.223 Uiso 0.381(8) 1 calc PR A 2
H11H H 0.2084 0.9998 0.2318 0.223 Uiso 0.381(8) 1 calc PR A 2
C116 C 0.186(3) 1.013(3) 0.1574(8) 0.137(9) Uani 0.381(8) 1 d PDU A 2
H11I H 0.1932 1.0762 0.1608 0.206 Uiso 0.381(8) 1 calc PR A 2
H11J H 0.1338 1.0022 0.1450 0.206 Uiso 0.381(8) 1 calc PR A 2
H11K H 0.2380 0.9905 0.1465 0.206 Uiso 0.381(8) 1 calc PR A 2
C117 C 0.2565(19) 0.9128(19) 0.1238(6) 0.117(7) Uani 0.381(8) 1 d PDU A 2
H11L H 0.2494 0.9763 0.1278 0.140 Uiso 0.381(8) 1 calc PR A 2
H11M H 0.2981 0.9067 0.1064 0.140 Uiso 0.381(8) 1 calc PR A 2
C118 C 0.1695(19) 0.877(2) 0.1137(7) 0.111(6) Uani 0.381(8) 1 d PDU A 2
H118 H 0.1437 0.8428 0.1311 0.133 Uiso 0.381(8) 1 calc PR A 2
C119 C 0.106(2) 0.948(2) 0.1046(8) 0.124(12) Uani 0.381(8) 1 d PDU A 2
H11N H 0.0693 0.9635 0.1224 0.186 Uiso 0.381(8) 1 calc PR A 2
H11O H 0.0678 0.9263 0.0880 0.186 Uiso 0.381(8) 1 calc PR A 2
H11P H 0.1378 0.9996 0.0976 0.186 Uiso 0.381(8) 1 calc PR A 2
C120 C 0.185(3) 0.816(2) 0.0874(9) 0.096(9) Uani 0.381(8) 1 d PDU A 2
H12D H 0.1294 0.7872 0.0820 0.144 Uiso 0.381(8) 1 calc PR A 2
H12E H 0.2282 0.7721 0.0932 0.144 Uiso 0.381(8) 1 calc PR A 2
H12F H 0.2061 0.8497 0.0696 0.144 Uiso 0.381(8) 1 calc PR A 2
C121 C 0.328(2) 0.7533(14) 0.1461(8) 0.170(10) Uani 0.381(8) 1 d PDU A 2
H12G H 0.2722 0.7203 0.1467 0.204 Uiso 0.381(8) 1 calc PR A 2
H12H H 0.3480 0.7547 0.1244 0.204 Uiso 0.381(8) 1 calc PR A 2
C122 C 0.397(2) 0.7014(17) 0.1653(9) 0.168(9) Uani 0.381(8) 1 d PDU A 2
H122 H 0.4568 0.7255 0.1602 0.201 Uiso 0.381(8) 1 calc PR A 2
C123 C 0.378(3) 0.724(3) 0.1971(9) 0.176(11) Uani 0.381(8) 1 d PDU A 2
H12I H 0.3241 0.6940 0.2035 0.263 Uiso 0.381(8) 1 calc PR A 2
H12J H 0.3699 0.7875 0.1988 0.263 Uiso 0.381(8) 1 calc PR A 2
H12K H 0.4267 0.7055 0.2103 0.263 Uiso 0.381(8) 1 calc PR A 2
C124 C 0.400(2) 0.6093(15) 0.1611(10) 0.120(12) Uani 0.381(8) 1 d PDU A 2
H12L H 0.4572 0.5869 0.1678 0.180 Uiso 0.381(8) 1 calc PR A 2
H12M H 0.3917 0.5956 0.1393 0.180 Uiso 0.381(8) 1 calc PR A 2
H12N H 0.3535 0.5819 0.1732 0.180 Uiso 0.381(8) 1 calc PR A 2
O102 O 0.3877(14) 0.9147(19) 0.1653(7) 0.051(4) Uani 0.381(8) 1 d PDU A 2
P102 P 0.3068(7) 0.8625(10) 0.1579(3) 0.057(3) Uani 0.381(8) 1 d PDU A 2
C25 C 0.592(2) 1.249(2) 0.1774(9) 0.078(5) Uani 0.347(10) 1 d PDU A 1
H25A H 0.5292 1.2534 0.1715 0.093 Uiso 0.347(10) 1 calc PR A 1
H25B H 0.5941 1.2081 0.1950 0.093 Uiso 0.347(10) 1 calc PR A 1
C26 C 0.616(2) 1.340(2) 0.1907(7) 0.085(5) Uani 0.347(10) 1 d PDU A 1
H26 H 0.6225 1.3834 0.1737 0.102 Uiso 0.347(10) 1 calc PR A 1
C27 C 0.697(2) 1.338(3) 0.2106(10) 0.110(10) Uani 0.347(10) 1 d PDU A 1
H27A H 0.7256 1.3954 0.2099 0.165 Uiso 0.347(10) 1 calc PR A 1
H27B H 0.7372 1.2929 0.2031 0.165 Uiso 0.347(10) 1 calc PR A 1
H27C H 0.6801 1.3247 0.2319 0.165 Uiso 0.347(10) 1 calc PR A 1
C28 C 0.545(3) 1.368(3) 0.2124(8) 0.083(10) Uani 0.347(10) 1 d PDU A 1
H28A H 0.4893 1.3415 0.2063 0.125 Uiso 0.347(10) 1 calc PR A 1
H28B H 0.5400 1.4320 0.2119 0.125 Uiso 0.347(10) 1 calc PR A 1
H28C H 0.5602 1.3490 0.2333 0.125 Uiso 0.347(10) 1 calc PR A 1
C29 C 0.7546(14) 1.167(2) 0.1583(7) 0.079(5) Uani 0.347(10) 1 d PDU A 1
H29A H 0.7868 1.2233 0.1605 0.095 Uiso 0.347(10) 1 calc PR A 1
H29B H 0.7499 1.1416 0.1791 0.095 Uiso 0.347(10) 1 calc PR A 1
C30 C 0.8114(19) 1.107(2) 0.1399(7) 0.089(6) Uani 0.347(10) 1 d PDU A 1
H30 H 0.7734 1.0566 0.1341 0.107 Uiso 0.347(10) 1 calc PR A 1
C31 C 0.850(2) 1.140(3) 0.1106(7) 0.084(9) Uani 0.347(10) 1 d PDU A 1
H31A H 0.8113 1.1245 0.0934 0.127 Uiso 0.347(10) 1 calc PR A 1
H31B H 0.9076 1.1134 0.1075 0.127 Uiso 0.347(10) 1 calc PR A 1
H31C H 0.8560 1.2041 0.1116 0.127 Uiso 0.347(10) 1 calc PR A 1
C32 C 0.881(2) 1.071(3) 0.1605(8) 0.097(8) Uani 0.347(10) 1 d PDU A 1
H32A H 0.8569 1.0209 0.1719 0.145 Uiso 0.347(10) 1 calc PR A 1
H32B H 0.8995 1.1164 0.1751 0.145 Uiso 0.347(10) 1 calc PR A 1
H32C H 0.9308 1.0519 0.1481 0.145 Uiso 0.347(10) 1 calc PR A 1
C33 C 0.657(2) 1.263(3) 0.1129(8) 0.076(5) Uani 0.347(10) 1 d PDU A 1
H33A H 0.6686 1.3239 0.1200 0.091 Uiso 0.347(10) 1 calc PR A 1
H33B H 0.7082 1.2434 0.1011 0.091 Uiso 0.347(10) 1 calc PR A 1
C34 C 0.576(2) 1.266(2) 0.0911(6) 0.084(5) Uani 0.347(10) 1 d PDU A 1
H34 H 0.5267 1.2969 0.1014 0.101 Uiso 0.347(10) 1 calc PR A 1
C35 C 0.552(3) 1.174(2) 0.0854(10) 0.137(11) Uani 0.347(10) 1 d PDU A 1
H35A H 0.5246 1.1698 0.0650 0.205 Uiso 0.347(10) 1 calc PR A 1
H35B H 0.5102 1.1550 0.1011 0.205 Uiso 0.347(10) 1 calc PR A 1
H35C H 0.6044 1.1375 0.0861 0.205 Uiso 0.347(10) 1 calc PR A 1
C36 C 0.591(3) 1.303(2) 0.0608(6) 0.089(9) Uani 0.347(10) 1 d PDU A 1
H36A H 0.6350 1.2675 0.0499 0.134 Uiso 0.347(10) 1 calc PR A 1
H36B H 0.6122 1.3630 0.0628 0.134 Uiso 0.347(10) 1 calc PR A 1
H36C H 0.5360 1.3023 0.0492 0.134 Uiso 0.347(10) 1 calc PR A 1
O3 O 0.5955(14) 1.1107(16) 0.1392(6) 0.049(3) Uani 0.347(10) 1 d PDU A 1
P3 P 0.6453(11) 1.1942(13) 0.1462(4) 0.048(3) Uani 0.347(10) 1 d PDU A 1
C125 C 0.6085(13) 1.2549(13) 0.1779(5) 0.077(4) Uani 0.653(10) 1 d PDU A 2
H12O H 0.5457 1.2399 0.1754 0.093 Uiso 0.653(10) 1 calc PR A 2
H12P H 0.6280 1.2307 0.1979 0.093 Uiso 0.653(10) 1 calc PR A 2
C126 C 0.6170(13) 1.3555(13) 0.1792(5) 0.085(5) Uani 0.653(10) 1 d PDU A 2
H126 H 0.6052 1.3771 0.1578 0.102 Uiso 0.653(10) 1 calc PR A 2
C127 C 0.7078(14) 1.3854(18) 0.1871(7) 0.128(8) Uani 0.653(10) 1 d PDU A 2
H12Q H 0.7220 1.4382 0.1753 0.192 Uiso 0.653(10) 1 calc PR A 2
H12R H 0.7498 1.3389 0.1821 0.192 Uiso 0.653(10) 1 calc PR A 2
H12S H 0.7110 1.3985 0.2091 0.192 Uiso 0.653(10) 1 calc PR A 2
C128 C 0.5557(16) 1.4011(16) 0.1991(6) 0.114(8) Uani 0.653(10) 1 d PDU A 2
H12T H 0.5676 1.3855 0.2206 0.171 Uiso 0.653(10) 1 calc PR A 2
H12U H 0.4956 1.3841 0.1938 0.171 Uiso 0.653(10) 1 calc PR A 2
H12V H 0.5625 1.4646 0.1964 0.171 Uiso 0.653(10) 1 calc PR A 2
C129 C 0.7824(10) 1.1968(13) 0.1587(5) 0.089(5) Uani 0.653(10) 1 d PDU A 2
H12W H 0.8078 1.2559 0.1556 0.107 Uiso 0.653(10) 1 calc PR A 2
H12$ H 0.7841 1.1843 0.1810 0.107 Uiso 0.653(10) 1 calc PR A 2
C130 C 0.8403(11) 1.1328(15) 0.1431(5) 0.087(5) Uani 0.653(10) 1 d PDU A 2
H130 H 0.8191 1.0829 0.1561 0.104 Uiso 0.653(10) 1 calc PR A 2
C131 C 0.8202(17) 1.0873(18) 0.1144(5) 0.117(7) Uani 0.653(10) 1 d PDU A 2
H13C H 0.7760 1.0419 0.1182 0.176 Uiso 0.653(10) 1 calc PR A 2
H13D H 0.8737 1.0600 0.1063 0.176 Uiso 0.653(10) 1 calc PR A 2
H13E H 0.7975 1.1294 0.0993 0.176 Uiso 0.653(10) 1 calc PR A 2
C132 C 0.9284(10) 1.1297(11) 0.1562(4) 0.064(5) Uani 0.653(10) 1 d PDU A 2
H13F H 0.9634 1.0858 0.1452 0.096 Uiso 0.653(10) 1 calc PR A 2
H13G H 0.9248 1.1138 0.1780 0.096 Uiso 0.653(10) 1 calc PR A 2
H13H H 0.9562 1.1873 0.1542 0.096 Uiso 0.653(10) 1 calc PR A 2
C133 C 0.6625(13) 1.2691(15) 0.1137(5) 0.074(4) Uani 0.653(10) 1 d PDU A 2
H13I H 0.6964 1.3235 0.1172 0.089 Uiso 0.653(10) 1 calc PR A 2
H13J H 0.6899 1.2380 0.0962 0.089 Uiso 0.653(10) 1 calc PR A 2
C134 C 0.5659(13) 1.2949(10) 0.1044(4) 0.077(4) Uani 0.653(10) 1 d PDU A 2
H134 H 0.5247 1.2914 0.1223 0.093 Uiso 0.653(10) 1 calc PR A 2
C135 C 0.5433(19) 1.2329(13) 0.0804(4) 0.108(6) Uani 0.653(10) 1 d PDU A 2
H13K H 0.4820 1.2149 0.0827 0.161 Uiso 0.653(10) 1 calc PR A 2
H13L H 0.5813 1.1813 0.0819 0.161 Uiso 0.653(10) 1 calc PR A 2
H13M H 0.5513 1.2607 0.0602 0.161 Uiso 0.653(10) 1 calc PR A 2
C136 C 0.5670(15) 1.3809(11) 0.0908(5) 0.105(7) Uani 0.653(10) 1 d PDU A 2
H13N H 0.6010 1.3792 0.0716 0.157 Uiso 0.653(10) 1 calc PR A 2
H13O H 0.5939 1.4226 0.1050 0.157 Uiso 0.653(10) 1 calc PR A 2
H13P H 0.5068 1.3993 0.0862 0.157 Uiso 0.653(10) 1 calc PR A 2
O103 O 0.6324(7) 1.1115(8) 0.1418(3) 0.049(3) Uani 0.653(10) 1 d PDU A 2
P103 P 0.6705(7) 1.2012(8) 0.1473(3) 0.061(2) Uani 0.653(10) 1 d PDU A 2
N11 N 0.5703(8) 0.8903(7) 0.09422(19) 0.077(3) Uani 1 1 d U A .
O11 O 0.5235(6) 0.8591(4) 0.11639(14) 0.075(2) Uani 1 1 d U A .
O12 O 0.6064(6) 0.9617(5) 0.09855(16) 0.081(2) Uani 1 1 d U A .
O13 O 0.5773(7) 0.8492(6) 0.06983(16) 0.102(3) Uani 1 1 d U . .
N21 N 0.3972(7) 1.1001(6) 0.1221(2) 0.077(3) Uani 1 1 d U . .
O21 O 0.4388(5) 1.0398(5) 0.10792(13) 0.071(2) Uani 1 1 d U A .
O22 O 0.4234(5) 1.1146(5) 0.14997(14) 0.068(2) Uani 1 1 d U A .
O23 O 0.3381(7) 1.1400(6) 0.11030(17) 0.100(3) Uani 1 1 d U A .
N31 N 0.6556(8) 0.8623(7) 0.18013(19) 0.076(3) Uani 1 1 d U . .
O31 O 0.5743(7) 0.8577(5) 0.18343(15) 0.075(2) Uani 1 1 d U A .
O32 O 0.7057(7) 0.8138(6) 0.19395(16) 0.096(3) Uani 1 1 d U A .
O33 O 0.6818(6) 0.9215(5) 0.16119(15) 0.070(2) Uani 1 1 d U A .
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Sm1 O2 143.8(8) . .
O3 Sm1 O1 84.5(7) . .
O2 Sm1 O1 86.7(5) . .
O3 Sm1 O103 12.6(8) . .
O2 Sm1 O103 154.4(6) . .
O1 Sm1 O103 81.5(3) . .
O3 Sm1 O11 124.8(7) . .
O2 Sm1 O11 77.2(5) . .
O1 Sm1 O11 147.2(2) . .
O103 Sm1 O11 123.5(3) . .
O3 Sm1 O21 78.6(7) . .
O2 Sm1 O21 80.6(5) . .
O1 Sm1 O21 130.1(2) . .
O103 Sm1 O21 89.8(4) . .
O11 Sm1 O21 75.6(2) . .
O3 Sm1 O33 90.6(7) . .
O2 Sm1 O33 123.4(5) . .
O1 Sm1 O33 84.8(2) . .
O103 Sm1 O33 78.2(4) . .
O11 Sm1 O33 80.8(3) . .
O21 Sm1 O33 141.2(2) . .
O3 Sm1 O31 136.2(7) . .
O2 Sm1 O31 73.5(5) . .
O1 Sm1 O31 74.2(2) . .
O103 Sm1 O31 123.9(4) . .
O11 Sm1 O31 73.9(2) . .
O21 Sm1 O31 143.5(3) . .
O33 Sm1 O31 50.3(3) . .
O3 Sm1 O22 68.5(7) . .
O2 Sm1 O22 75.4(5) . .
O1 Sm1 O22 79.4(2) . .
O103 Sm1 O22 80.1(3) . .
O11 Sm1 O22 122.4(3) . .
O21 Sm1 O22 50.7(2) . .
O33 Sm1 O22 154.8(3) . .
O31 Sm1 O22 139.9(2) . .
O3 Sm1 O12 74.9(7) . .
O2 Sm1 O12 123.3(5) . .
O1 Sm1 O12 149.2(3) . .
O103 Sm1 O12 73.4(4) . .
O11 Sm1 O12 50.3(3) . .
O21 Sm1 O12 68.3(2) . .
O33 Sm1 O12 73.0(2) . .
O31 Sm1 O12 105.3(2) . .
O22 Sm1 O12 112.7(2) . .
O3 Sm1 O102 144.6(9) . .
O2 Sm1 O102 2.7(10) . .
O1 Sm1 O102 89.4(6) . .
O103 Sm1 O102 155.7(8) . .
O11 Sm1 O102 74.7(7) . .
O21 Sm1 O102 78.9(7) . .
O33 Sm1 O102 123.6(7) . .
O31 Sm1 O102 74.1(7) . .
O22 Sm1 O102 76.0(7) . .
O12 Sm1 O102 120.6(7) . .
O3 Sm1 N11 99.1(7) . .
O2 Sm1 N11 100.3(5) . .
O1 Sm1 N11 161.2(3) . .
O103 Sm1 N11 98.0(4) . .
O11 Sm1 N11 25.7(3) . .
O21 Sm1 N11 68.6(2) . .
O33 Sm1 N11 76.7(3) . .
O31 Sm1 N11 91.0(2) . .
O22 Sm1 N11 119.2(2) . .
O12 Sm1 N11 24.6(3) . .
O102 Sm1 N11 97.7(7) . .
C2 C1 P1 119.4(7) . .
C2 C1 H1A 107.5 . .
P1 C1 H1A 107.5 . .
C2 C1 H1B 107.5 . .
P1 C1 H1B 107.5 . .
H1A C1 H1B 107.0 . .
C4 C2 C3 109.8(10) . .
C4 C2 C1 109.2(9) . .
C3 C2 C1 109.9(9) . .
C4 C2 H2 109.3 . .
C3 C2 H2 109.3 . .
C1 C2 H2 109.3 . .
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 118.0(8) . .
C6 C5 H5A 107.8 . .
P1 C5 H5A 107.8 . .
C6 C5 H5B 107.8 . .
P1 C5 H5B 107.8 . .
H5A C5 H5B 107.1 . .
C7 C6 C5 112.1(9) . .
C7 C6 C8 110.7(9) . .
C5 C6 C8 110.7(9) . .
C7 C6 H6 107.7 . .
C5 C6 H6 107.7 . .
C8 C6 H6 107.7 . .
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 115.5(8) . .
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 C11 108.0(15) . .
C12 C10 C9 111.4(13) . .
C11 C10 C9 107.1(12) . .
C12 C10 H10 110.1 . .
C11 C10 H10 110.1 . .
C9 C10 H10 110.1 . .
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 Sm1 145.4(4) . .
O1 P1 C9 112.2(4) . .
O1 P1 C1 111.0(4) . .
C9 P1 C1 106.2(6) . .
O1 P1 C5 111.2(4) . .
C9 P1 C5 109.0(5) . .
C1 P1 C5 107.0(5) . .
C14 C13 P2 127.7(13) . .
C14 C13 H13A 105.4 . .
P2 C13 H13A 105.4 . .
C14 C13 H13B 105.4 . .
P2 C13 H13B 105.4 . .
H13A C13 H13B 106.0 . .
C16 C14 C13 119.9(18) . .
C16 C14 C15 115.2(18) . .
C13 C14 C15 118.6(18) . .
C16 C14 H14 98.4 . .
C13 C14 H14 98.4 . .
C15 C14 H14 98.4 . .
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 122.6(14) . .
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 . .
C17 C18 C19 116.7(17) . .
C17 C18 C20 111.6(17) . .
C19 C18 C20 111.8(15) . .
C17 C18 H18 105.2 . .
C19 C18 H18 105.2 . .
C20 C18 H18 105.2 . .
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 118.9(17) . .
C22 C21 H21A 107.6 . .
P2 C21 H21A 107.6 . .
C22 C21 H21B 107.6 . .
P2 C21 H21B 107.6 . .
H21A C21 H21B 107.0 . .
C24 C22 C23 108(2) . .
C24 C22 C21 122(2) . .
C23 C22 C21 109(2) . .
C24 C22 H22 105.4 . .
C23 C22 H22 105.4 . .
C21 C22 H22 105.4 . .
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 Sm1 143.8(10) . .
O2 P2 C13 113.0(9) . .
O2 P2 C21 112.3(11) . .
C13 P2 C21 112.4(11) . .
O2 P2 C17 107.0(9) . .
C13 P2 C17 107.8(11) . .
C21 P2 C17 103.7(11) . .
C114 C113 P102 116.7(16) . .
C114 C113 H11D 108.1 . .
P102 C113 H11D 108.1 . .
C114 C113 H11E 108.1 . .
P102 C113 H11E 108.1 . .
H11D C113 H11E 107.3 . .
C116 C114 C115 108(2) . .
C116 C114 C113 111.0(19) . .
C115 C114 C113 112(2) . .
C116 C114 H114 108.5 . .
C115 C114 H114 108.5 . .
C113 C114 H114 108.5 . .
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 116.9(17) . .
C118 C117 H11L 108.1 . .
P102 C117 H11L 108.1 . .
C118 C117 H11M 108.1 . .
P102 C117 H11M 108.1 . .
H11L C117 H11M 107.3 . .
C120 C118 C117 108(2) . .
C120 C118 C119 110(2) . .
C117 C118 C119 113(2) . .
C120 C118 H118 108.5 . .
C117 C118 H118 108.5 . .
C119 C118 H118 108.5 . .
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 116.4(17) . .
C122 C121 H12G 108.2 . .
P102 C121 H12G 108.2 . .
C122 C121 H12H 108.2 . .
P102 C121 H12H 108.2 . .
H12G C121 H12H 107.3 . .
C124 C122 C123 111(3) . .
C124 C122 C121 117(2) . .
C123 C122 C121 104(2) . .
C124 C122 H122 108.0 . .
C123 C122 H122 108.0 . .
C121 C122 H122 108.0 . .
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 Sm1 153.3(17) . .
O102 P102 C121 114.1(14) . .
O102 P102 C113 111.1(14) . .
C121 P102 C113 117.0(14) . .
O102 P102 C117 107.1(13) . .
C121 P102 C117 103.5(13) . .
C113 P102 C117 102.5(13) . .
C26 C25 P3 126.6(19) . .
C26 C25 H25A 105.7 . .
P3 C25 H25A 105.7 . .
C26 C25 H25B 105.7 . .
P3 C25 H25B 105.7 . .
H25A C25 H25B 106.1 . .
C28 C26 C27 103.2(19) . .
C28 C26 C25 109.1(19) . .
C27 C26 C25 113(2) . .
C28 C26 H26 110.3 . .
C27 C26 H26 110.3 . .
C25 C26 H26 110.3 . .
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 121.5(17) . .
C30 C29 H29A 106.9 . .
P3 C29 H29A 106.9 . .
C30 C29 H29B 106.9 . .
P3 C29 H29B 106.9 . .
H29A C29 H29B 106.7 . .
C29 C30 C31 119(2) . .
C29 C30 C32 108.5(19) . .
C31 C30 C32 111(2) . .
C29 C30 H30 105.8 . .
C31 C30 H30 105.8 . .
C32 C30 H30 105.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 P3 115.5(16) . .
C34 C33 H33A 108.4 . .
P3 C33 H33A 108.4 . .
C34 C33 H33B 108.4 . .
P3 C33 H33B 108.4 . .
H33A C33 H33B 107.5 . .
C36 C34 C35 105(2) . .
C36 C34 C33 116(2) . .
C35 C34 C33 107(2) . .
C36 C34 H34 109.7 . .
C35 C34 H34 109.7 . .
C33 C34 H34 109.7 . .
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 Sm1 154.0(16) . .
O3 P3 C29 109.4(13) . .
O3 P3 C25 108.5(12) . .
C29 P3 C25 107.9(13) . .
O3 P3 C33 112.3(13) . .
C29 P3 C33 106.3(13) . .
C25 P3 C33 112.2(14) . .
C126 C125 P103 115.4(12) . .
C126 C125 H12O 108.4 . .
P103 C125 H12O 108.4 . .
C126 C125 H12P 108.4 . .
P103 C125 H12P 108.4 . .
H12O C125 H12P 107.5 . .
C128 C126 C127 108.1(15) . .
C128 C126 C125 116.3(15) . .
C127 C126 C125 112.9(16) . .
C128 C126 H126 106.3 . .
C127 C126 H126 106.3 . .
C125 C126 H126 106.3 . .
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 118.1(11) . .
C130 C129 H12W 107.8 . .
P103 C129 H12W 107.8 . .
C130 C129 H12$ 107.8 . .
P103 C129 H12$ 107.8 . .
H12W C129 H12$ 107.1 . .
C132 C130 C131 120.6(14) . .
C132 C130 C129 113.2(12) . .
C131 C130 C129 125.4(14) . .
C132 C130 H130 93.0 . .
C131 C130 H130 93.0 . .
C129 C130 H130 93.0 . .
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 114.5(12) . .
C134 C133 H13I 108.6 . .
P103 C133 H13I 108.6 . .
C134 C133 H13J 108.6 . .
P103 C133 H13J 108.6 . .
H13I C133 H13J 107.6 . .
C136 C134 C135 107.3(15) . .
C136 C134 C133 108.8(15) . .
C135 C134 C133 104.1(16) . .
C136 C134 H134 112.1 . .
C135 C134 H134 112.1 . .
C133 C134 H134 112.1 . .
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 Sm1 155.7(7) . .
O103 P103 C129 112.4(9) . .
O103 P103 C133 111.7(9) . .
C129 P103 C133 108.3(9) . .
O103 P103 C125 108.8(8) . .
C129 P103 C125 108.1(9) . .
C133 P103 C125 107.4(9) . .
O12 N11 O13 122.6(11) . .
O12 N11 O11 117.2(8) . .
O13 N11 O11 120.1(11) . .
O12 N11 Sm1 60.2(5) . .
O13 N11 Sm1 174.3(9) . .
O11 N11 Sm1 57.3(4) . .
N11 O11 Sm1 97.0(6) . .
N11 O12 Sm1 95.1(6) . .
O23 N21 O21 122.0(9) . .
O23 N21 O22 123.0(9) . .
O21 N21 O22 115.0(9) . .
O23 N21 Sm1 175.5(10) . .
O21 N21 Sm1 56.3(5) . .
O22 N21 Sm1 58.8(5) . .
N21 O21 Sm1 98.6(6) . .
N21 O22 Sm1 95.5(5) . .
O32 N31 O31 122.1(11) . .
O32 N31 O33 123.1(12) . .
O31 N31 O33 114.9(10) . .
O32 N31 Sm1 175.3(7) . .
O31 N31 Sm1 57.7(5) . .
O33 N31 Sm1 57.4(6) . .
N31 O31 Sm1 97.5(6) . .
N31 O33 Sm1 97.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.14(2) .
Sm1 O2 2.194(12) .
Sm1 O1 2.359(5) .
Sm1 O103 2.422(11) .
Sm1 O11 2.499(7) .
Sm1 O21 2.504(6) .
Sm1 O33 2.508(8) .
Sm1 O31 2.519(7) .
Sm1 O22 2.558(7) .
Sm1 O12 2.570(7) .
Sm1 O102 2.59(2) .
Sm1 N11 2.949(8) .
C1 C2 1.565(11) .
C1 P1 1.791(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C4 1.488(13) .
C2 C3 1.519(14) .
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 1.510(13) .
C5 P1 1.810(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.508(12) .
C6 C8 1.512(12) .
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 1.529(15) .
C9 P1 1.788(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C12 1.415(16) .
C10 C11 1.482(16) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O1 P1 1.514(5) .
C13 C14 1.491(16) .
C13 P2 1.780(13) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.427(18) .
C14 C15 1.512(18) .
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 1.455(16) .
C17 P2 1.836(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.486(17) .
C18 C20 1.500(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 1.53(2) .
C21 P2 1.797(15) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C24 1.412(19) .
C22 C23 1.45(2) .
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(10) .
C113 C114 1.553(17) .
C113 P102 1.781(15) .
C113 H11D 0.9900 .
C113 H11E 0.9900 .
C114 C116 1.469(19) .
C114 C115 1.51(2) .
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 1.499(18) .
C117 P102 1.840(15) .
C117 H11L 0.9900 .
C117 H11M 0.9900 .
C118 C120 1.491(19) .
C118 C119 1.506(19) .
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 1.56(2) .
C121 P102 1.773(15) .
C121 H12G 0.9900 .
C121 H12H 0.9900 .
C122 C124 1.42(2) .
C122 C123 1.45(2) .
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 1.501(13) .
C25 C26 1.535(17) .
C25 P3 1.794(14) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C28 1.496(19) .
C26 C27 1.513(19) .
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 1.489(17) .
C29 P3 1.796(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.488(19) .
C30 C32 1.492(19) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.547(19) .
C33 P3 1.797(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C36 1.45(2) .
C34 C35 1.46(2) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O3 P3 1.513(13) .
C125 C126 1.539(16) .
C125 P103 1.828(11) .
C125 H12O 0.9900 .
C125 H12P 0.9900 .
C126 C128 1.453(16) .
C126 C127 1.498(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 1.479(15) .
C129 P103 1.777(13) .
C129 H12W 0.9900 .
C129 H12$ 0.9900 .
C130 C132 1.461(16) .
C130 C131 1.462(16) .
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 1.575(18) .
C133 P103 1.796(12) .
C133 H13I 0.9900 .
C133 H13J 0.9900 .
C134 C136 1.440(17) .
C134 C135 1.453(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 1.504(9) .
N11 O12 1.235(13) .
N11 O13 1.237(10) .
N11 O11 1.290(12) .
N21 O23 1.203(11) .
N21 O21 1.276(10) .
N21 O22 1.294(11) .
N31 O32 1.221(11) .
N31 O31 1.251(13) .
N31 O33 1.285(12) .
