# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1465340'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Samarium diphosphine dioxide'
_chemical_melting_point          ?
_chemical_formula_moiety         {Sm(hfac)3(PAnPO2)}C3H7
_chemical_formula_sum            'C56 H38 F18 O8 P2 Sm'
_chemical_formula_weight         1393.15

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2306(4)
_cell_length_b                   22.6434(3)
_cell_length_c                   20.0087(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.4240(10)
_cell_angle_gamma                90.00
_cell_volume                     11053.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    11399
_cell_measurement_theta_max      28.7760
_cell_measurement_theta_min      3.1210

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5536
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_standards_number         25892
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23319
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9710
_reflns_number_gt                7932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.0482P)²+39.4828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9710
_refine_ls_number_parameters     904
_refine_ls_number_restraints     2936
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm -0.357879(8) -0.232390(9) 0.164660(12) 0.01976(8) Uani 1 1 d U . .
P1 P -0.33018(5) -0.12283(5) 0.04573(7) 0.0263(3) Uani 1 1 d . . .
P2 P -0.22022(4) -0.14184(5) -0.14526(6) 0.0224(2) Uani 1 1 d . . .
F1 F -0.1555(2) -0.2407(3) 0.3620(4) 0.0564(18) Uani 0.66 1 d PU A 2
F2 F -0.1431(5) -0.1713(4) 0.4411(5) 0.050(2) Uani 0.66 1 d PU A 2
F3 F -0.1552(2) -0.1521(3) 0.3276(4) 0.0533(14) Uani 0.66 1 d PU A 2
F4 F -0.2883(3) -0.0752(3) 0.4305(4) 0.0590(19) Uani 0.66 1 d PU A 2
F5 F -0.3682(3) -0.1171(4) 0.3613(4) 0.0537(17) Uani 0.66 1 d PU A 2
F6 F -0.3642(2) -0.0494(4) 0.3020(4) 0.0612(19) Uani 0.66 1 d PU A 2
F7 F -0.2690(5) -0.3284(3) 0.4380(7) 0.067(2) Uani 0.66 1 d PU B 2
F8 F -0.3433(3) -0.3497(5) 0.4339(6) 0.069(3) Uani 0.66 1 d PU B 2
F9 F -0.3160(3) -0.2610(5) 0.4441(6) 0.061(2) Uani 0.66 1 d PU B 2
F10 F -0.4954(3) -0.4047(3) 0.1879(4) 0.0741(16) Uani 0.66 1 d PU B 2
F11 F -0.4930(2) -0.3949(3) 0.0753(3) 0.0653(15) Uani 0.66 1 d PU B 2
F12 F -0.5267(2) -0.3371(3) 0.1065(4) 0.093(2) Uani 0.66 1 d PU B 2
F13 F -0.5209(3) -0.1792(4) 0.1508(4) 0.0858(19) Uani 0.70 1 d PU C 2
F14 F -0.5831(6) -0.2086(6) 0.0379(9) 0.066(3) Uani 0.45 1 d PU C 2
F15 F -0.5416(3) -0.1186(4) 0.0569(5) 0.089(2) Uani 0.60 1 d PU C 2
F1A F -0.1454(10) -0.1527(7) 0.4264(12) 0.051(4) Uani 0.34 1 d PU A 1
F2A F -0.1590(6) -0.2434(8) 0.3970(9) 0.082(4) Uani 0.34 1 d PU A 1
F3A F -0.1567(5) -0.1853(6) 0.3210(7) 0.055(2) Uani 0.34 1 d PU A 1
F4A F -0.2936(6) -0.0555(5) 0.4083(8) 0.043(2) Uani 0.34 1 d PU A 1
F5A F -0.3489(5) -0.1227(7) 0.3919(7) 0.042(2) Uani 0.34 1 d PU A 1
F6A F -0.3443(5) -0.0418(7) 0.3218(8) 0.044(2) Uani 0.34 1 d PU A 1
F7A F -0.2664(10) -0.3062(7) 0.4439(13) 0.057(3) Uani 0.34 1 d PU B 1
F8A F -0.3252(6) -0.3607(8) 0.4404(12) 0.047(3) Uani 0.34 1 d PU B 1
F9A F -0.3363(6) -0.2640(10) 0.4329(11) 0.054(3) Uani 0.34 1 d PU B 1
F10A F -0.4683(5) -0.4371(6) 0.1802(8) 0.090(3) Uani 0.34 1 d PU B 1
F11A F -0.4738(5) -0.4231(6) 0.1110(8) 0.070(2) Uani 0.34 1 d PU B 1
F12A F -0.5183(5) -0.3635(7) 0.1425(9) 0.072(3) Uani 0.34 1 d PU B 1
F13A F -0.5305(6) -0.2162(7) 0.1438(10) 0.065(3) Uani 0.30 1 d PU C 1
F14A F -0.5859(5) -0.1872(5) 0.0198(7) 0.073(3) Uani 0.55 1 d PU C 1
F15A F -0.5280(5) -0.1295(7) 0.1049(8) 0.088(3) Uani 0.40 1 d PU C 1
F16 F -0.46649(12) -0.35098(14) -0.07390(19) 0.0543(8) Uani 1 1 d U C .
F17 F -0.48882(12) -0.27300(15) -0.14566(17) 0.0525(8) Uani 1 1 d U C .
F18 F -0.54705(11) -0.31443(16) -0.12778(18) 0.0586(9) Uani 1 1 d U C .
O3 O -0.26045(11) -0.21131(14) 0.25856(17) 0.0283(6) Uani 1 1 d U . .
O4 O -0.34758(12) -0.15018(13) 0.24740(18) 0.0301(6) Uani 1 1 d U . .
O5 O -0.33268(13) -0.27231(13) 0.29207(18) 0.0323(7) Uani 1 1 d U . .
O6 O -0.41899(12) -0.31209(15) 0.14824(19) 0.0359(7) Uani 1 1 d U . .
O7 O -0.44466(12) -0.18965(15) 0.1184(2) 0.0406(8) Uani 1 1 d U . .
O8 O -0.42172(11) -0.25717(14) 0.02282(17) 0.0291(6) Uani 1 1 d U . .
O1 O -0.33871(12) -0.16526(14) 0.09578(18) 0.0306(7) Uani 1 1 d U . .
O2 O -0.18730(11) -0.18934(13) -0.15185(17) 0.0267(6) Uani 1 1 d U . .
C1 C -0.17209(19) -0.1882(2) 0.3664(3) 0.0355(10) Uani 1 1 d U . .
C2 C -0.23429(17) -0.1827(2) 0.3225(3) 0.0274(9) Uani 1 1 d U A .
C3 C -0.25466(18) -0.1464(2) 0.3566(3) 0.0308(9) Uani 1 1 d U . .
H3A H -0.2302 -0.1304 0.4085 0.037 Uiso 1 1 calc R A .
C4 C -0.31008(18) -0.1334(2) 0.3157(3) 0.0282(9) Uani 1 1 d U A .
C5 C -0.3300(2) -0.0919(2) 0.3552(3) 0.0381(11) Uani 1 1 d U . .
C6 C -0.3201(2) -0.3111(3) 0.4092(3) 0.0473(12) Uani 1 1 d U . .
C7 C -0.3525(2) -0.3074(2) 0.3182(3) 0.0360(10) Uani 1 1 d U B .
C8 C -0.3994(2) -0.3412(2) 0.2740(3) 0.0442(11) Uani 1 1 d U . .
H8A H -0.4111 -0.3651 0.3009 0.053 Uiso 1 1 calc R B .
C9 C -0.4295(2) -0.3408(2) 0.1912(3) 0.0403(10) Uani 1 1 d U B .
C10 C -0.4814(3) -0.3781(3) 0.1448(4) 0.0591(14) Uani 1 1 d U . .
C11 C -0.5361(2) -0.1797(3) 0.0783(4) 0.0598(15) Uani 1 1 d U . .
C12 C -0.49269(18) -0.2041(2) 0.0651(3) 0.0412(11) Uani 1 1 d U C .
C13 C -0.51006(19) -0.2389(2) -0.0021(3) 0.0388(10) Uani 1 1 d U . .
H13A H -0.5481 -0.2465 -0.0385 0.047 Uiso 1 1 calc R C .
C14 C -0.47256(18) -0.2628(2) -0.0167(3) 0.0335(10) Uani 1 1 d U C .
C15 C -0.49433(19) -0.3011(2) -0.0915(3) 0.0386(11) Uani 1 1 d U . .
C16 C -0.39195(19) -0.0818(2) -0.0199(3) 0.0377(10) Uani 1 1 d U . .
C17 C -0.4358(2) -0.0897(3) -0.0124(3) 0.0487(12) Uani 1 1 d U . .
H17A H -0.4330 -0.1166 0.0262 0.058 Uiso 1 1 calc R . .
C18 C -0.4838(2) -0.0584(3) -0.0611(4) 0.0660(15) Uani 1 1 d U . .
H18A H -0.5145 -0.0653 -0.0576 0.079 Uiso 1 1 calc R . .
C19 C -0.4874(3) -0.0171(3) -0.1148(4) 0.0704(17) Uani 1 1 d U . .
H19A H -0.5201 0.0050 -0.1472 0.084 Uiso 1 1 calc R . .
C20 C -0.4436(2) -0.0084(3) -0.1209(4) 0.0609(15) Uani 1 1 d U . .
H20A H -0.4462 0.0197 -0.1581 0.073 Uiso 1 1 calc R . .
C21 C -0.3961(2) -0.0396(2) -0.0742(3) 0.0451(11) Uani 1 1 d U . .
H21A H -0.3658 -0.0326 -0.0786 0.054 Uiso 1 1 calc R . .
C22 C -0.27847(18) -0.0689(2) 0.1082(3) 0.0297(9) Uani 1 1 d U . .
C23 C -0.25966(19) -0.0661(2) 0.1890(3) 0.0333(9) Uani 1 1 d U . .
H23A H -0.2757 -0.0906 0.2093 0.040 Uiso 1 1 calc R . .
C24 C -0.2176(2) -0.0277(2) 0.2399(3) 0.0413(11) Uani 1 1 d U . .
H24A H -0.2043 -0.0266 0.2953 0.050 Uiso 1 1 calc R . .
C25 C -0.1950(2) 0.0092(2) 0.2099(3) 0.0478(12) Uani 1 1 d U . .
H25A H -0.1661 0.0354 0.2446 0.057 Uiso 1 1 calc R . .
C26 C -0.2150(2) 0.0074(2) 0.1294(3) 0.0461(12) Uani 1 1 d U . .
H26A H -0.2005 0.0335 0.1084 0.055 Uiso 1 1 calc R . .
C27 C -0.2555(2) -0.0314(2) 0.0793(3) 0.0380(10) Uani 1 1 d U . .
H27A H -0.2681 -0.0327 0.0243 0.046 Uiso 1 1 calc R . .
C28 C -0.30492(18) -0.1562(2) -0.0106(3) 0.0282(8) Uani 1 1 d U . .
C29 C -0.33780(18) -0.1650(2) -0.0948(3) 0.0311(9) Uani 1 1 d U . .
C30 C -0.39590(19) -0.1701(2) -0.1388(3) 0.0425(10) Uani 1 1 d U . .
H30A H -0.4141 -0.1668 -0.1117 0.051 Uiso 1 1 calc R . .
C31 C -0.4257(2) -0.1796(3) -0.2191(3) 0.0546(13) Uani 1 1 d U . .
H31A H -0.4645 -0.1820 -0.2475 0.066 Uiso 1 1 calc R . .
C32 C -0.4000(2) -0.1859(3) -0.2605(3) 0.0479(12) Uani 1 1 d U . .
H32A H -0.4214 -0.1929 -0.3166 0.057 Uiso 1 1 calc R . .
C33 C -0.34508(18) -0.1822(2) -0.2213(3) 0.0345(9) Uani 1 1 d U . .
H33A H -0.3283 -0.1877 -0.2502 0.041 Uiso 1 1 calc R . .
C34 C -0.31160(17) -0.1704(2) -0.1377(3) 0.0286(9) Uani 1 1 d U . .
C35 C -0.25417(17) -0.16455(19) -0.0959(3) 0.0260(8) Uani 1 1 d U . .
C36 C -0.22184(17) -0.16988(18) -0.0117(3) 0.0260(8) Uani 1 1 d U . .
C37 C -0.16369(18) -0.1762(2) 0.0325(3) 0.0314(9) Uani 1 1 d U . .
H37A H -0.1457 -0.1779 0.0048 0.038 Uiso 1 1 calc R . .
C38 C -0.1336(2) -0.1799(2) 0.1138(3) 0.0379(10) Uani 1 1 d U . .
H38A H -0.0949 -0.1832 0.1425 0.045 Uiso 1 1 calc R . .
C39 C -0.15971(19) -0.1788(2) 0.1559(3) 0.0363(10) Uani 1 1 d U . .
H39A H -0.1382 -0.1817 0.2126 0.044 Uiso 1 1 calc R . .
C40 C -0.21466(19) -0.1735(2) 0.1168(3) 0.0302(9) Uani 1 1 d U . .
H40A H -0.2315 -0.1742 0.1460 0.036 Uiso 1 1 calc R . .
C41 C -0.24785(18) -0.16688(19) 0.0313(3) 0.0273(8) Uani 1 1 d U . .
C42 C -0.17745(17) -0.07993(19) -0.0877(3) 0.0276(9) Uani 1 1 d U . .
C43 C -0.19439(19) -0.0374(2) -0.0558(3) 0.0331(9) Uani 1 1 d U . .
H43A H -0.2283 -0.0420 -0.0603 0.040 Uiso 1 1 calc R . .
C44 C -0.1621(2) 0.0116(2) -0.0175(3) 0.0407(11) Uani 1 1 d U . .
H44A H -0.1739 0.0407 0.0040 0.049 Uiso 1 1 calc R . .
C45 C -0.1131(2) 0.0182(2) -0.0106(3) 0.0494(13) Uani 1 1 d U . .
H45A H -0.0912 0.0521 0.0150 0.059 Uiso 1 1 calc R . .
C46 C -0.0956(2) -0.0244(2) -0.0408(3) 0.0470(12) Uani 1 1 d U . .
H46A H -0.0612 -0.0199 -0.0349 0.056 Uiso 1 1 calc R . .
C47 C -0.12761(18) -0.0737(2) -0.0797(3) 0.0352(10) Uani 1 1 d U . .
H47A H -0.1154 -0.1029 -0.1006 0.042 Uiso 1 1 calc R . .
C48 C -0.26960(17) -0.1110(2) -0.2412(3) 0.0314(9) Uani 1 1 d U . .
C49 C -0.30413(19) -0.0652(2) -0.2495(3) 0.0417(11) Uani 1 1 d U . .
H49A H -0.3013 -0.0493 -0.2034 0.050 Uiso 1 1 calc R . .
C50 C -0.3428(2) -0.0428(3) -0.3249(3) 0.0498(13) Uani 1 1 d U . .
H50A H -0.3662 -0.0114 -0.3305 0.060 Uiso 1 1 calc R . .
C51 C -0.3468(2) -0.0661(3) -0.3912(3) 0.0540(14) Uani 1 1 d U . .
H51A H -0.3737 -0.0513 -0.4428 0.065 Uiso 1 1 calc R . .
C52 C -0.3125(2) -0.1108(3) -0.3838(3) 0.0487(13) Uani 1 1 d U . .
H52A H -0.3146 -0.1262 -0.4296 0.058 Uiso 1 1 calc R . .
C53 C -0.27452(15) -0.13289(17) -0.3077(2) 0.0377(11) Uani 1 1 d U . .
H53A H -0.2513 -0.1644 -0.3024 0.045 Uiso 1 1 calc R . .
C54 C -0.01991(15) -0.07871(17) 0.2474(2) 0.059(4) Uani 0.40 1 d PRU . 2
C55 C -0.42031(15) -0.53361(17) 0.2929(2) 0.114(4) Uani 0.50 1 d PRU . 2
C54A C -0.03638(15) -0.04843(17) 0.2043(2) 0.077(4) Uani 0.60 1 d PRU . 1
C55A C -0.43738(15) -0.56023(17) 0.2450(2) 0.092(4) Uani 0.50 1 d PRU . 1
C56 C -0.44171(15) -0.54181(17) 0.1833(2) 0.162(4) Uani 1 1 d RU . .


_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
Sm O2 2.307(3) 7_445 ?
Sm O1 2.318(3) . ?
Sm O7 2.375(3) . ?
Sm O4 2.397(3) . ?
Sm O5 2.406(3) . ?
Sm O6 2.431(3) . ?
Sm O3 2.444(3) . ?
Sm O8 2.453(3) . ?
P1 O1 1.505(3) . ?
P1 C16 1.799(5) . ?
P1 C22 1.805(5) . ?
P1 C28 1.817(4) . ?
P2 O2 1.497(3) . ?
P2 C48 1.790(5) . ?
P2 C42 1.808(4) . ?
P2 C35 1.818(4) . ?
F1 C1 1.305(8) . ?
F2 C1 1.307(10) . ?
F3 C1 1.390(8) . ?
F4 C5 1.369(8) . ?
F5 C5 1.318(9) . ?
F6 C5 1.374(9) . ?
F7 C6 1.330(13) . ?
F8 C6 1.354(12) . ?
F9 C6 1.301(12) . ?
F10 C10 1.289(8) . ?
F11 C10 1.293(8) . ?
F12 C10 1.443(10) . ?
F13 C11 1.262(9) . ?
F14 C11 1.322(15) . ?
F15 C11 1.431(11) . ?
F1A C1 1.29(2) . ?
F2A C1 1.352(17) . ?
F3A C1 1.217(13) . ?
F4A C5 1.301(14) . ?
F4A F6A 1.569(18) . ?
F5A C5 1.334(16) . ?
F6A C5 1.265(16) . ?
F7A C6 1.33(2) . ?
F8A C6 1.33(2) . ?
F9A C6 1.35(2) . ?
F10A F11A 1.341(18) . ?
F10A C10 1.461(14) . ?
F11A C10 1.308(14) . ?
F12A C10 1.105(13) . ?
F13A C11 1.480(18) . ?
F14A C11 1.282(13) . ?
F15A C11 1.221(14) . ?
F16 C15 1.322(6) . ?
F17 C15 1.340(6) . ?
F18 C15 1.327(5) . ?
O3 C2 1.251(5) . ?
O4 C4 1.251(5) . ?
O5 C7 1.256(5) . ?
O6 C9 1.244(6) . ?
O7 C12 1.251(6) . ?
O8 C14 1.247(5) . ?
O2 Sm 2.307(3) 7_445 ?
C1 C2 1.528(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.386(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.533(6) . ?
C6 C7 1.523(7) . ?
C7 C8 1.382(7) . ?
C8 C9 1.384(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.525(7) . ?
C11 C12 1.534(7) . ?
C12 C13 1.392(7) . ?
C13 C14 1.389(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.533(7) . ?
C16 C17 1.382(7) . ?
C16 C21 1.401(7) . ?
C17 C18 1.384(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.365(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.368(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.390(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.387(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.368(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C41 1.416(6) . ?
C28 C29 1.420(6) . ?
C29 C30 1.423(6) . ?
C29 C34 1.437(6) . ?
C30 C31 1.357(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.398(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.346(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.423(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.410(6) . ?
C35 C36 1.411(6) . ?
C36 C37 1.427(6) . ?
C36 C41 1.430(6) . ?
C37 C38 1.362(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.413(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.350(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.435(6) . ?
C40 H40A 0.9500 . ?
C42 C47 1.382(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.382(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.369(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.388(7) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C53 1.351(6) . ?
C48 C49 1.392(7) . ?
C49 C50 1.391(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.370(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.374(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.392(6) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C54 1.110(7) 2 ?
C54 C55 1.787(6) 4_455 ?
C55 C54 1.787(6) 4_445 ?
C55 C56 1.9297 . ?
C54A C55A 1.595(8) 4_455 ?
C54A C54A 1.893(7) 2 ?
C55A C56 1.2427 . ?
C55A C54A 1.595(8) 4_445 ?

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 Sm O1 95.57(10) 7_445 . ?
O2 Sm O7 145.44(11) 7_445 . ?
O1 Sm O7 93.29(11) . . ?
O2 Sm O4 144.22(10) 7_445 . ?
O1 Sm O4 85.52(11) . . ?
O7 Sm O4 69.73(10) . . ?
O2 Sm O5 88.24(10) 7_445 . ?
O1 Sm O5 147.45(10) . . ?
O7 Sm O5 101.75(11) . . ?
O4 Sm O5 73.22(10) . . ?
O2 Sm O6 80.66(11) 7_445 . ?
O1 Sm O6 143.77(11) . . ?
O7 Sm O6 72.67(11) . . ?
O4 Sm O6 118.24(10) . . ?
O5 Sm O6 68.75(10) . . ?
O2 Sm O3 74.90(10) 7_445 . ?
O1 Sm O3 76.59(10) . . ?
O7 Sm O3 139.64(11) . . ?
O4 Sm O3 70.59(10) . . ?
O5 Sm O3 73.25(10) . . ?
O6 Sm O3 135.01(11) . . ?
O2 Sm O8 79.22(10) 7_445 . ?
O1 Sm O8 74.99(10) . . ?
O7 Sm O8 70.97(11) . . ?
O4 Sm O8 134.64(10) . . ?
O5 Sm O8 137.20(10) . . ?
O6 Sm O8 68.89(10) . . ?
O3 Sm O8 139.09(10) . . ?
O1 P1 C16 110.3(2) . . ?
O1 P1 C22 110.71(19) . . ?
C16 P1 C22 106.1(2) . . ?
O1 P1 C28 114.88(19) . . ?
C16 P1 C28 110.4(2) . . ?
C22 P1 C28 103.9(2) . . ?
O2 P2 C48 111.3(2) . . ?
O2 P2 C42 111.15(18) . . ?
C48 P2 C42 104.3(2) . . ?
O2 P2 C35 114.48(19) . . ?
C48 P2 C35 109.5(2) . . ?
C42 P2 C35 105.5(2) . . ?
C5 F4A F6A 51.3(7) . . ?
C5 F6A F4A 53.4(7) . . ?
F11A F10A C10 55.4(8) . . ?
C10 F11A F10A 67.0(10) . . ?
C2 O3 Sm 133.2(3) . . ?
C4 O4 Sm 133.8(3) . . ?
C7 O5 Sm 137.5(3) . . ?
C9 O6 Sm 137.6(3) . . ?
C12 O7 Sm 133.0(3) . . ?
C14 O8 Sm 129.6(3) . . ?
P1 O1 Sm 175.9(2) . . ?
P2 O2 Sm 175.50(18) . 7_445 ?
F3A C1 F1A 112.3(14) . . ?
F3A C1 F1 72.2(8) . . ?
F1A C1 F1 125.0(10) . . ?
F3A C1 F2 124.4(9) . . ?
F1A C1 F2 22.0(9) . . ?
F1 C1 F2 108.3(6) . . ?
F3A C1 F2A 105.0(11) . . ?
F1A C1 F2A 106.2(10) . . ?
F1 C1 F2A 33.3(7) . . ?
F2 C1 F2A 84.8(8) . . ?
F3A C1 F3 33.1(6) . . ?
F1A C1 F3 86.3(11) . . ?
F1 C1 F3 103.8(6) . . ?
F2 C1 F3 105.1(7) . . ?
F2A C1 F3 134.2(9) . . ?
F3A C1 C2 112.4(7) . . ?
F1A C1 C2 113.6(12) . . ?
F1 C1 C2 113.9(5) . . ?
F2 C1 C2 116.7(7) . . ?
F2A C1 C2 106.6(8) . . ?
F3 C1 C2 107.9(4) . . ?
O3 C2 C3 128.4(4) . . ?
O3 C2 C1 114.1(4) . . ?
C3 C2 C1 117.5(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
O4 C4 C3 128.0(4) . . ?
O4 C4 C5 113.4(4) . . ?
C3 C4 C5 118.6(4) . . ?
F6A C5 F4A 75.4(8) . . ?
F6A C5 F5 112.6(8) . . ?
F4A C5 F5 123.4(9) . . ?
F6A C5 F5A 129.9(11) . . ?
F4A C5 F5A 106.3(9) . . ?
F5 C5 F5A 24.9(5) . . ?
F6A C5 F4 99.7(7) . . ?
F4A C5 F4 25.3(6) . . ?
F5 C5 F4 107.6(6) . . ?
F5A C5 F4 85.7(7) . . ?
F6A C5 F6 22.2(6) . . ?
F4A C5 F6 96.1(7) . . ?
F5 C5 F6 94.7(6) . . ?
F5A C5 F6 116.5(7) . . ?
F4 C5 F6 119.0(5) . . ?
F6A C5 C4 112.7(9) . . ?
F4A C5 C4 115.9(8) . . ?
F5 C5 C4 111.4(5) . . ?
F5A C5 C4 110.8(8) . . ?
F4 C5 C4 112.1(5) . . ?
F6 C5 C4 110.6(5) . . ?
F9 C6 F7A 85.0(9) . . ?
F9 C6 F7 105.9(6) . . ?
F7A C6 F7 22.3(7) . . ?
F9 C6 F8A 119.0(11) . . ?
F7A C6 F8A 103.3(11) . . ?
F7 C6 F8A 86.4(9) . . ?
F9 C6 F9A 22.1(7) . . ?
F7A C6 F9A 107.0(11) . . ?
F7 C6 F9A 127.3(9) . . ?
F8A C6 F9A 110.5(13) . . ?
F9 C6 F8 106.6(8) . . ?
F7A C6 F8 123.3(10) . . ?
F7 C6 F8 108.6(7) . . ?
F8A C6 F8 22.8(8) . . ?
F9A C6 F8 92.3(11) . . ?
F9 C6 C7 113.9(6) . . ?
F7A C6 C7 113.5(11) . . ?
F7 C6 C7 110.2(7) . . ?
F8A C6 C7 116.7(9) . . ?
F9A C6 C7 105.6(9) . . ?
F8 C6 C7 111.3(6) . . ?
O5 C7 C8 127.3(5) . . ?
O5 C7 C6 114.0(4) . . ?
C8 C7 C6 118.7(4) . . ?
C7 C8 C9 121.0(5) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
O6 C9 C8 126.5(5) . . ?
O6 C9 C10 114.3(5) . . ?
C8 C9 C10 119.3(5) . . ?
F12A C10 F10 60.4(9) . . ?
F12A C10 F11 111.9(9) . . ?
F10 C10 F11 126.1(6) . . ?
F12A C10 F11A 130.8(10) . . ?
F10 C10 F11A 100.9(8) . . ?
F11 C10 F11A 39.9(6) . . ?
F12A C10 F12 36.5(9) . . ?
F10 C10 F12 96.9(7) . . ?
F11 C10 F12 90.0(6) . . ?
F11A C10 F12 126.6(8) . . ?
F12A C10 F10A 106.6(11) . . ?
F10 C10 F10A 49.0(7) . . ?
F11 C10 F10A 95.4(8) . . ?
F11A C10 F10A 57.6(9) . . ?
F12 C10 F10A 140.0(8) . . ?
F12A C10 C9 118.7(9) . . ?
F10 C10 C9 115.3(5) . . ?
F11 C10 C9 113.6(5) . . ?
F11A C10 C9 110.4(7) . . ?
F12 C10 C9 106.3(6) . . ?
F10A C10 C9 107.6(7) . . ?
F15A C11 F13 68.3(9) . . ?
F15A C11 F14A 111.8(9) . . ?
F13 C11 F14A 123.6(9) . . ?
F15A C11 F14 127.7(10) . . ?
F13 C11 F14 107.1(9) . . ?
F14A C11 F14 25.8(8) . . ?
F15A C11 F15 36.2(7) . . ?
F13 C11 F15 104.2(7) . . ?
F14A C11 F15 88.3(7) . . ?
F14 C11 F15 112.7(8) . . ?
F15A C11 F13A 103.6(11) . . ?
F13 C11 F13A 35.9(6) . . ?
F14A C11 F13A 104.5(10) . . ?
F14 C11 F13A 80.5(9) . . ?
F15 C11 F13A 138.1(9) . . ?
F15A C11 C12 115.5(8) . . ?
F13 C11 C12 113.7(5) . . ?
F14A C11 C12 115.2(8) . . ?
F14 C11 C12 113.4(9) . . ?
F15 C11 C12 105.3(6) . . ?
F13A C11 C12 104.7(7) . . ?
O7 C12 C13 127.8(4) . . ?
O7 C12 C11 113.8(5) . . ?
C13 C12 C11 118.3(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
O8 C14 C13 129.1(5) . . ?
O8 C14 C15 112.6(4) . . ?
C13 C14 C15 118.3(4) . . ?
F16 C15 F18 108.0(4) . . ?
F16 C15 F17 106.9(4) . . ?
F18 C15 F17 106.7(4) . . ?
F16 C15 C14 111.1(4) . . ?
F18 C15 C14 113.3(4) . . ?
F17 C15 C14 110.6(4) . . ?
C17 C16 C21 118.9(5) . . ?
C17 C16 P1 118.2(4) . . ?
C21 C16 P1 122.8(4) . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
C27 C22 C23 118.8(4) . . ?
C27 C22 P1 122.5(4) . . ?
C23 C22 P1 118.7(3) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C26 C25 C24 119.4(5) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C22 120.6(5) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C41 C28 C29 119.0(4) . . ?
C41 C28 P1 116.9(3) . . ?
C29 C28 P1 123.6(3) . . ?
C28 C29 C30 122.9(4) . . ?
C28 C29 C34 119.1(4) . . ?
C30 C29 C34 118.1(4) . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C35 C34 C33 122.6(4) . . ?
C35 C34 C29 119.3(4) . . ?
C33 C34 C29 118.1(4) . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 P2 122.1(3) . . ?
C36 C35 P2 117.7(3) . . ?
C35 C36 C37 122.3(4) . . ?
C35 C36 C41 119.1(4) . . ?
C37 C36 C41 118.6(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C28 C41 C36 119.7(4) . . ?
C28 C41 C40 121.8(4) . . ?
C36 C41 C40 118.5(4) . . ?
C47 C42 C43 119.7(4) . . ?
C47 C42 P2 117.9(3) . . ?
C43 C42 P2 122.3(3) . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C47 120.6(5) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C42 C47 C46 119.3(5) . . ?
C42 C47 H47A 120.4 . . ?
C46 C47 H47A 120.4 . . ?
C53 C48 C49 118.7(4) . . ?
C53 C48 P2 119.9(3) . . ?
C49 C48 P2 121.4(4) . . ?
C50 C49 C48 120.2(5) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C51 C52 C53 118.5(5) . . ?
C51 C52 H52A 120.7 . . ?
C53 C52 H52A 120.7 . . ?
C48 C53 C52 122.2(4) . . ?
C48 C53 H53A 118.9 . . ?
C52 C53 H53A 118.9 . . ?
C54 C54 C55 139.2(4) 2 4_455 ?
C54 C55 C56 79.0(3) 4_445 . ?
C55A C54A C54A 93.7(4) 4_455 2 ?
C56 C55A C54A 139.0(2) . 4_445 ?
C55A C56 C55 27.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.097
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 902260'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Samarium diphosphine dioxide'
_chemical_melting_point          ?
_chemical_formula_moiety         {Sm(hfac)3(dppbO2)}\"i?1/2\"i?1/2
_chemical_formula_sum            'C43 H31 F18 O8 P2 Sm'
_chemical_formula_weight         1229.97

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.480(3)
_cell_length_b                   13.211(3)
_cell_length_c                   17.305(3)
_cell_angle_alpha                79.82(3)
_cell_angle_beta                 76.00(3)
_cell_angle_gamma                66.05(3)
_cell_volume                     2520.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7956
_cell_measurement_theta_min      2.0278
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         11424
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20103
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8723
_reflns_number_gt                7033
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8723
_refine_ls_number_parameters     823
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.394303(18) 0.283718(18) 0.740637(13) 0.04647(7) Uani 1 1 d . . .
P1 P 0.33997(8) 0.03765(9) 0.69137(6) 0.0395(3) Uani 1 1 d . . .
O1 O 0.3559(2) 0.1395(2) 0.70224(16) 0.0501(7) Uani 1 1 d . . .
C1 C 0.4515(3) -0.0384(3) 0.6134(2) 0.0430(10) Uani 1 1 d . . .
H1A H 0.5290 -0.0661 0.6286 0.052 Uiso 1 1 calc R . .
H1B H 0.4353 -0.1019 0.6069 0.052 Uiso 1 1 calc R . .
C2 C 0.4553(4) 0.0327(3) 0.5338(2) 0.0482(11) Uani 1 1 d . . .
H2A H 0.3765 0.0640 0.5202 0.058 Uiso 1 1 calc R . .
H2B H 0.4761 0.0939 0.5396 0.058 Uiso 1 1 calc R . .
C11 C 0.1577(4) -0.0092(4) 0.6591(3) 0.0647(14) Uani 1 1 d . . .
H11A H 0.2062 -0.0837 0.6676 0.078 Uiso 1 1 calc R . .
C12 C 0.0478(4) 0.0186(5) 0.6396(3) 0.0816(17) Uani 1 1 d . . .
H12A H 0.0222 -0.0369 0.6354 0.098 Uiso 1 1 calc R . .
C13 C -0.0223(4) 0.1259(5) 0.6267(3) 0.0868(19) Uani 1 1 d . . .
H13A H -0.0973 0.1442 0.6151 0.104 Uiso 1 1 calc R . .
C14 C 0.0141(5) 0.2068(5) 0.6302(4) 0.092(2) Uani 1 1 d . . .
H14A H -0.0340 0.2805 0.6185 0.111 Uiso 1 1 calc R . .
C15 C 0.1252(4) 0.1810(4) 0.6518(3) 0.0714(16) Uani 1 1 d . . .
H15A H 0.1493 0.2374 0.6562 0.086 Uiso 1 1 calc R . .
C16 C 0.1966(3) 0.0720(3) 0.6661(2) 0.0424(10) Uani 1 1 d . . .
C21 C 0.2793(4) -0.0053(4) 0.8528(2) 0.0556(13) Uani 1 1 d . . .
H21A H 0.2434 0.0717 0.8524 0.067 Uiso 1 1 calc R . .
C22 C 0.2684(4) -0.0695(5) 0.9235(3) 0.0705(16) Uani 1 1 d . . .
H22A H 0.2249 -0.0359 0.9703 0.085 Uiso 1 1 calc R . .
C23 C 0.3211(5) -0.1820(5) 0.9253(3) 0.0845(19) Uani 1 1 d . . .
H23A H 0.3134 -0.2255 0.9731 0.101 Uiso 1 1 calc R . .
C24 C 0.3850(6) -0.2308(5) 0.8571(3) 0.094(2) Uani 1 1 d . . .
H24A H 0.4224 -0.3079 0.8588 0.113 Uiso 1 1 calc R . .
C25 C 0.3952(5) -0.1669(4) 0.7845(3) 0.0711(16) Uani 1 1 d . . .
H25A H 0.4374 -0.2013 0.7379 0.085 Uiso 1 1 calc R . .
C26 C 0.3424(3) -0.0526(4) 0.7822(2) 0.0468(11) Uani 1 1 d . . .
P2 P 0.64560(8) 0.01878(9) 0.80675(6) 0.0406(3) Uani 1 1 d . . .
O2 O 0.5529(2) 0.1242(2) 0.77944(17) 0.0538(8) Uani 1 1 d . . .
C3 C 0.5851(3) -0.0494(3) 0.8953(2) 0.0491(12) Uani 1 1 d . . .
H3A H 0.5299 -0.0758 0.8825 0.059 Uiso 1 1 calc R . .
H3B H 0.6492 -0.1133 0.9142 0.059 Uiso 1 1 calc R . .
C4 C 0.5206(4) 0.0292(4) 0.9608(2) 0.0489(12) Uani 1 1 d . . .
H4A H 0.4518 0.0892 0.9436 0.059 Uiso 1 1 calc R . .
H4B H 0.5736 0.0616 0.9693 0.059 Uiso 1 1 calc R . .
C31 C 0.7321(5) -0.1870(4) 0.7423(3) 0.0720(16) Uani 1 1 d . . .
H31A H 0.7106 -0.2182 0.7932 0.086 Uiso 1 1 calc R . .
C32 C 0.7841(5) -0.2517(5) 0.6790(4) 0.096(2) Uani 1 1 d . . .
H32A H 0.7959 -0.3267 0.6873 0.115 Uiso 1 1 calc R . .
C33 C 0.8186(5) -0.2087(5) 0.6046(3) 0.092(2) Uani 1 1 d . . .
H33A H 0.8561 -0.2547 0.5631 0.111 Uiso 1 1 calc R . .
C34 C 0.7988(5) -0.1000(5) 0.5907(3) 0.0820(18) Uani 1 1 d . . .
H34A H 0.8203 -0.0698 0.5394 0.098 Uiso 1 1 calc R . .
C35 C 0.7456(4) -0.0327(5) 0.6541(3) 0.0660(14) Uani 1 1 d . . .
H35A H 0.7326 0.0425 0.6447 0.079 Uiso 1 1 calc R . .
C36 C 0.7123(3) -0.0750(3) 0.7294(2) 0.0461(11) Uani 1 1 d . . .
C41 C 0.8677(4) -0.0409(4) 0.8456(3) 0.0679(15) Uani 1 1 d . . .
H41A H 0.8773 -0.1139 0.8432 0.081 Uiso 1 1 calc R . .
C42 C 0.9568(4) -0.0194(5) 0.8643(4) 0.0887(19) Uani 1 1 d . . .
H42A H 1.0264 -0.0777 0.8749 0.106 Uiso 1 1 calc R . .
C43 C 0.9431(4) 0.0856(5) 0.8672(3) 0.0866(18) Uani 1 1 d . . .
H43A H 1.0041 0.1001 0.8790 0.104 Uiso 1 1 calc R . .
C44 C 0.8392(5) 0.1734(5) 0.8528(3) 0.0868(17) Uani 1 1 d . . .
H44A H 0.8297 0.2461 0.8563 0.104 Uiso 1 1 calc R . .
C45 C 0.7505(4) 0.1523(4) 0.8333(3) 0.0674(14) Uani 1 1 d . . .
H45A H 0.6816 0.2110 0.8221 0.081 Uiso 1 1 calc R . .
C46 C 0.7629(3) 0.0460(4) 0.8303(2) 0.0465(11) Uani 1 1 d . . .
O3 O 0.2650(3) 0.3778(3) 0.64285(19) 0.0689(9) Uani 1 1 d U A .
O4 O 0.2764(3) 0.4794(3) 0.7654(2) 0.0831(12) Uani 1 1 d U A .
C51 C 0.1518(12) 0.4624(13) 0.5394(8) 0.097(5) Uani 0.50 1 d PU A 2
F1 F 0.0853(7) 0.5894(6) 0.5248(4) 0.098(3) Uani 0.50 1 d PU A 2
F2 F 0.0501(9) 0.4510(10) 0.5766(6) 0.164(4) Uani 0.50 1 d PU A 2
F3 F 0.2095(12) 0.4239(12) 0.4965(7) 0.206(7) Uani 0.50 1 d PU A 2
C51A C 0.1108(8) 0.4896(8) 0.5725(6) 0.046(2) Uani 0.50 1 d PU A 1
F1A F 0.1207(11) 0.5616(9) 0.5236(8) 0.156(5) Uani 0.50 1 d PU A 1
F2A F -0.0015(6) 0.4900(8) 0.6004(5) 0.104(3) Uani 0.50 1 d PU A 1
F3A F 0.1572(8) 0.3981(7) 0.5264(5) 0.094(3) Uani 0.50 1 d PU A 1
C52 C 0.1826(4) 0.4688(4) 0.6337(3) 0.0697(13) Uani 1 1 d U . .
C53 C 0.1406(5) 0.5584(5) 0.6799(4) 0.0836(18) Uani 1 1 d . A .
H53A H 0.0759 0.6220 0.6683 0.100 Uiso 1 1 calc R . .
C54 C 0.1941(5) 0.5547(5) 0.7437(4) 0.090(2) Uani 1 1 d U . .
C55 C 0.1642(13) 0.6693(11) 0.7755(9) 0.094(5) Uani 0.50 1 d PU A 2
F4 F 0.1307(14) 0.6592(12) 0.8484(9) 0.219(8) Uani 0.50 1 d PU A 2
F5 F 0.2409(10) 0.7088(8) 0.7504(7) 0.157(4) Uani 0.50 1 d PU A 2
F6 F 0.0617(10) 0.7428(8) 0.7570(8) 0.165(5) Uani 0.50 1 d PU A 2
C55A C 0.1203(14) 0.6533(10) 0.7947(10) 0.084(5) Uani 0.50 1 d PU A 1
F4A F 0.1869(9) 0.6516(8) 0.8477(6) 0.125(3) Uani 0.50 1 d PU A 1
F5A F 0.1300(14) 0.7451(10) 0.7380(10) 0.201(7) Uani 0.50 1 d PU A 1
F6A F 0.0184(9) 0.6704(9) 0.8295(7) 0.159(4) Uani 0.50 1 d PU A 1
O5 O 0.5289(3) 0.3812(3) 0.7286(2) 0.0804(11) Uani 1 1 d U F .
O6 O 0.5269(3) 0.2656(3) 0.61032(18) 0.0642(9) Uani 1 1 d . F .
C56 C 0.5869(12) 0.5922(9) 0.7012(11) 0.101(5) Uani 0.50 1 d PU B 2
F7 F 0.7540(6) 0.4800(8) 0.6589(6) 0.140(3) Uani 0.50 1 d PU C 2
F8 F 0.5695(10) 0.5647(8) 0.7119(10) 0.173(5) Uani 0.50 1 d PU D 2
F9 F 0.6734(9) 0.4508(8) 0.7769(7) 0.158(3) Uani 0.50 1 d PU E 2
C56A C 0.6440(9) 0.4831(8) 0.6947(7) 0.061(3) Uani 0.50 1 d PU F 1
F7A F 0.7309(12) 0.4410(11) 0.7094(9) 0.185(5) Uani 0.50 1 d PU F 1
F8A F 0.6468(13) 0.5629(11) 0.6379(10) 0.236(6) Uani 0.50 1 d PU F 1
F9A F 0.6164(17) 0.5134(17) 0.7658(13) 0.271(10) Uani 0.50 1 d PU F 1
C57 C 0.5982(5) 0.4085(5) 0.6756(4) 0.0885(17) Uani 1 1 d U . .
C58 C 0.6372(7) 0.3784(6) 0.5984(4) 0.129(3) Uani 1 1 d . F .
H58A H 0.6912 0.4048 0.5632 0.155 Uiso 1 1 calc R . .
C59 C 0.5952(5) 0.3063(5) 0.5717(3) 0.101(2) Uani 1 1 d D . .
C60 C 0.6545(6) 0.2859(6) 0.4829(5) 0.124(3) Uani 0.50 1 d PDU F 2
F10 F 0.6238(8) 0.2153(7) 0.4574(5) 0.173(4) Uani 0.50 1 d PDU F 2
F11 F 0.6204(8) 0.3800(7) 0.4354(4) 0.162(4) Uani 0.50 1 d PDU F 2
F12 F 0.7724(6) 0.2387(8) 0.4745(5) 0.165(4) Uani 0.50 1 d PDU F 2
C60A C 0.6377(6) 0.2687(6) 0.4859(6) 0.124(3) Uani 0.50 1 d PDU F 1
F10A F 0.6977(7) 0.1608(5) 0.4877(4) 0.140(4) Uani 0.50 1 d PDU F 1
F11A F 0.5457(7) 0.2988(8) 0.4501(4) 0.156(4) Uani 0.50 1 d PDU F 1
F12A F 0.7080(8) 0.3194(8) 0.4430(6) 0.207(5) Uani 0.50 1 d PDU F 1
O7 O 0.4043(3) 0.3127(3) 0.87561(19) 0.0745(11) Uani 1 1 d U . .
O8 O 0.2161(3) 0.2835(3) 0.8341(3) 0.1094(13) Uani 1 1 d U H .
C61 C 0.3626(8) 0.4039(7) 0.9886(4) 0.141(3) Uani 1 1 d U . .
F13 F 0.3556(8) 0.3543(7) 1.0576(3) 0.284(4) Uani 1 1 d U . .
F14 F 0.3148(6) 0.5002(5) 0.9948(4) 0.237(3) Uani 1 1 d U . .
F15 F 0.4740(6) 0.3875(6) 0.9751(4) 0.253(3) Uani 1 1 d U . .
C62 C 0.3303(7) 0.3535(5) 0.9331(3) 0.096(2) Uani 1 1 d U . .
C63 C 0.2122(7) 0.3636(6) 0.9511(5) 0.136(3) Uani 1 1 d . H .
H63A H 0.1633 0.3947 0.9976 0.163 Uiso 1 1 calc R . .
C64 C 0.1646(6) 0.3272(6) 0.8996(5) 0.151(3) Uani 1 1 d U . .
C65 C -0.0430(16) 0.4761(18) 0.8800(13) 0.164(8) Uani 0.50 1 d PU G 2
F16 F -0.0340(9) 0.4048(11) 0.9626(8) 0.184(5) Uani 0.50 1 d PU G 2
F17 F 0.0009(11) 0.2840(11) 0.9276(10) 0.206(6) Uani 0.50 1 d PU G 2
F18 F -0.0229(11) 0.3673(14) 0.8407(9) 0.215(7) Uani 0.50 1 d PU G 2
C65A C 0.0554(11) 0.3134(11) 0.9442(8) 0.092(4) Uani 0.50 1 d PU H 1
F16A F 0.0028(9) 0.3549(10) 1.0114(6) 0.174(4) Uani 0.50 1 d PU H 1
F17A F 0.0601(8) 0.2121(8) 0.9723(6) 0.139(3) Uani 0.50 1 d PU H 1
F18A F -0.0034(11) 0.3519(14) 0.8913(8) 0.173(6) Uani 0.50 1 d PU H 1


_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
Sm O2 2.359(3) . ?
Sm O1 2.375(3) . ?
Sm O8 2.413(4) . ?
Sm O6 2.438(3) . ?
Sm O3 2.442(3) . ?
Sm O5 2.453(4) . ?
Sm O4 2.456(3) . ?
Sm O7 2.472(3) . ?
P1 O1 1.487(3) . ?
P1 C1 1.790(4) . ?
P1 C26 1.796(4) . ?
P1 C16 1.802(4) . ?
C1 C2 1.526(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C2 1.518(7) 2_656 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 C16 1.378(7) . ?
C11 C12 1.379(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.342(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.334(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.414(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15A 0.9300 . ?
C21 C22 1.372(6) . ?
C21 C26 1.381(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.357(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.357(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.393(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.378(6) . ?
C25 H25A 0.9300 . ?
P2 O2 1.492(3) . ?
P2 C46 1.791(5) . ?
P2 C36 1.797(4) . ?
P2 C3 1.798(4) . ?
C3 C4 1.519(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C4 1.523(8) 2_657 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C31 C32 1.375(7) . ?
C31 C36 1.383(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.355(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.342(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.396(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.362(6) . ?
C35 H35A 0.9300 . ?
C41 C42 1.372(7) . ?
C41 C46 1.393(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.337(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.386(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.372(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.358(7) . ?
C45 H45A 0.9300 . ?
O3 C52 1.239(5) . ?
O4 C54 1.188(6) . ?
C51 F3 0.951(17) . ?
C51 F2 1.332(18) . ?
C51 F1 1.546(16) . ?
C51 C52 1.787(16) . ?
C51A F1A 1.181(15) . ?
C51A F2A 1.365(13) . ?
C51A F3A 1.408(13) . ?
C51A C52 1.468(11) . ?
C52 C53 1.395(8) . ?
C53 C54 1.406(9) . ?
C53 H53A 0.9300 . ?
C54 C55A 1.537(14) . ?
C54 C55 1.572(17) . ?
C55 F5 1.226(18) . ?
C55 F4 1.23(2) . ?
C55 F6 1.327(17) . ?
C55A F6A 1.215(18) . ?
C55A F4A 1.37(2) . ?
C55A F5A 1.445(19) . ?
O5 C57 1.212(7) . ?
O6 C59 1.196(7) . ?
C56A F7A 1.069(16) . ?
C56A F9A 1.28(2) . ?
C56A F8A 1.314(18) . ?
C56A C57 1.439(12) . ?
F7A F9A 1.57(2) . ?
C57 C58 1.378(9) . ?
C58 C59 1.440(10) . ?
C58 H58A 0.9300 . ?
C59 C60A 1.549(10) . ?
C59 C60 1.554(10) . ?
C60 F10 1.315(8) . ?
C60 F12 1.326(8) . ?
C60 F11 1.335(8) . ?
C60A F10A 1.313(8) . ?
C60A F11A 1.322(8) . ?
C60A F12A 1.325(8) . ?
O7 C62 1.214(6) . ?
O8 C64 1.268(8) . ?
C61 F14 1.177(9) . ?
C61 F13 1.258(9) . ?
C61 F15 1.284(10) . ?
C61 C62 1.470(11) . ?
C62 C63 1.386(10) . ?
C63 C64 1.421(12) . ?
C63 H63A 0.9300 . ?
C64 C65A 1.459(14) . ?
C65 F16 1.57(2) . ?
C65 F18 1.60(3) . ?
F16 F17 1.66(2) . ?
F17 F18 1.71(2) . ?
C65A F18A 1.222(19) . ?
C65A F16A 1.283(15) . ?
C65A F17A 1.323(16) . ?

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 Sm O1 78.43(10) . . ?
O2 Sm O8 106.33(13) . . ?
O1 Sm O8 76.47(12) . . ?
O2 Sm O6 83.44(11) . . ?
O1 Sm O6 82.94(11) . . ?
O8 Sm O6 154.67(14) . . ?
O2 Sm O3 147.64(11) . . ?
O1 Sm O3 75.88(11) . . ?
O8 Sm O3 86.46(14) . . ?
O6 Sm O3 74.22(11) . . ?
O2 Sm O5 85.29(12) . . ?
O1 Sm O5 149.04(10) . . ?
O8 Sm O5 133.87(13) . . ?
O6 Sm O5 69.06(12) . . ?
O3 Sm O5 107.42(13) . . ?
O2 Sm O4 142.92(12) . . ?
O1 Sm O4 135.10(11) . . ?
O8 Sm O4 74.75(14) . . ?
O6 Sm O4 111.71(12) . . ?
O3 Sm O4 68.67(12) . . ?
O5 Sm O4 70.48(13) . . ?
O2 Sm O7 74.86(11) . . ?
O1 Sm O7 128.22(11) . . ?
O8 Sm O7 69.85(14) . . ?
O6 Sm O7 135.41(12) . . ?
O3 Sm O7 137.20(11) . . ?
O5 Sm O7 70.71(13) . . ?
O4 Sm O7 70.88(12) . . ?
O1 P1 C1 112.20(19) . . ?
O1 P1 C26 111.3(2) . . ?
C1 P1 C26 108.93(18) . . ?
O1 P1 C16 111.01(18) . . ?
C1 P1 C16 107.37(19) . . ?
C26 P1 C16 105.72(19) . . ?
P1 O1 Sm 169.66(18) . . ?
C2 C1 P1 112.2(3) . . ?
C2 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C2 C1 112.6(4) 2_656 . ?
C2 C2 H2A 109.1 2_656 . ?
C1 C2 H2A 109.1 . . ?
C2 C2 H2B 109.1 2_656 . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C16 C11 C12 120.8(5) . . ?
C16 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C11 118.8(4) . . ?
C15 C16 P1 119.6(4) . . ?
C11 C16 P1 121.6(3) . . ?
C22 C21 C26 121.4(5) . . ?
C22 C21 H21A 119.3 . . ?
C26 C21 H21A 119.3 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C21 118.2(4) . . ?
C25 C26 P1 123.6(3) . . ?
C21 C26 P1 118.0(3) . . ?
O2 P2 C46 110.5(2) . . ?
O2 P2 C36 110.77(18) . . ?
C46 P2 C36 107.25(18) . . ?
O2 P2 C3 111.89(18) . . ?
C46 P2 C3 107.2(2) . . ?
C36 P2 C3 109.1(2) . . ?
P2 O2 Sm 175.1(2) . . ?
C4 C3 P2 111.0(3) . . ?
C4 C3 H3A 109.4 . . ?
P2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
P2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C4 112.2(5) . 2_657 ?
C3 C4 H4A 109.2 . . ?
C4 C4 H4A 109.2 2_657 . ?
C3 C4 H4B 109.2 . . ?
C4 C4 H4B 109.2 2_657 . ?
H4A C4 H4B 107.9 . . ?
C32 C31 C36 119.2(5) . . ?
C32 C31 H31A 120.4 . . ?
C36 C31 H31A 120.4 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 119.3(5) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C31 118.6(4) . . ?
C35 C36 P2 117.6(4) . . ?
C31 C36 P2 123.8(3) . . ?
C42 C41 C46 120.4(5) . . ?
C42 C41 H41A 119.8 . . ?
C46 C41 H41A 119.8 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C41 119.2(4) . . ?
C45 C46 P2 120.1(3) . . ?
C41 C46 P2 120.7(4) . . ?
C52 O3 Sm 136.8(3) . . ?
C54 O4 Sm 138.3(4) . . ?
F3 C51 F2 129(2) . . ?
F3 C51 F1 118.1(15) . . ?
F2 C51 F1 90.9(10) . . ?
F3 C51 C52 124.9(15) . . ?
F2 C51 C52 89.8(9) . . ?
F1 C51 C52 94.7(10) . . ?
F1A C51A F2A 117.2(10) . . ?
F1A C51A F3A 101.6(10) . . ?
F2A C51A F3A 98.4(9) . . ?
F1A C51A C52 111.9(11) . . ?
F2A C51A C52 115.5(8) . . ?
F3A C51A C52 110.1(7) . . ?
O3 C52 C53 127.1(5) . . ?
O3 C52 C51A 120.9(6) . . ?
C53 C52 C51A 111.9(5) . . ?
O3 C52 C51 102.4(6) . . ?
C53 C52 C51 129.7(6) . . ?
C51A C52 C51 22.5(5) . . ?
C52 C53 C54 121.3(5) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
O4 C54 C53 126.7(6) . . ?
O4 C54 C55A 120.5(8) . . ?
C53 C54 C55A 112.0(8) . . ?
O4 C54 C55 115.1(8) . . ?
C53 C54 C55 116.3(7) . . ?
C55A C54 C55 24.5(7) . . ?
F5 C55 F4 117(2) . . ?
F5 C55 F6 108.5(12) . . ?
F4 C55 F6 98.0(13) . . ?
F5 C55 C54 114.7(11) . . ?
F4 C55 C54 107.0(13) . . ?
F6 C55 C54 109.8(14) . . ?
F6A C55A F4A 109.2(14) . . ?
F6A C55A F5A 112.7(13) . . ?
F4A C55A F5A 101.3(15) . . ?
F6A C55A C54 122.6(14) . . ?
F4A C55A C54 107.7(10) . . ?
F5A C55A C54 101.0(12) . . ?
C57 O5 Sm 136.7(4) . . ?
C59 O6 Sm 137.4(4) . . ?
F7A C56A F9A 83.0(14) . . ?
F7A C56A F8A 108.8(13) . . ?
F9A C56A F8A 114.1(13) . . ?
F7A C56A C57 112.7(11) . . ?
F9A C56A C57 120.5(13) . . ?
F8A C56A C57 113.4(11) . . ?
C56A F7A F9A 54.4(12) . . ?
C56A F9A F7A 42.6(9) . . ?
O5 C57 C58 128.0(7) . . ?
O5 C57 C56A 116.5(7) . . ?
C58 C57 C56A 115.5(7) . . ?
C57 C58 C59 120.6(6) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
O6 C59 C58 127.0(6) . . ?
O6 C59 C60A 110.4(6) . . ?
C58 C59 C60A 122.6(6) . . ?
O6 C59 C60 123.7(6) . . ?
C58 C59 C60 109.3(6) . . ?
C60A C59 C60 13.2(5) . . ?
F10 C60 F12 105.0(7) . . ?
F10 C60 F11 106.7(8) . . ?
F12 C60 F11 111.6(8) . . ?
F10 C60 C59 111.4(7) . . ?
F12 C60 C59 110.9(7) . . ?
F11 C60 C59 111.0(6) . . ?
F10A C60A F11A 111.0(8) . . ?
F10A C60A F12A 108.8(7) . . ?
F11A C60A F12A 106.7(8) . . ?
F10A C60A C59 110.4(7) . . ?
F11A C60A C59 110.4(6) . . ?
F12A C60A C59 109.4(8) . . ?
C62 O7 Sm 134.4(4) . . ?
C64 O8 Sm 131.9(5) . . ?
F14 C61 F13 108.0(7) . . ?
F14 C61 F15 103.3(10) . . ?
F13 C61 F15 98.3(7) . . ?
F14 C61 C62 119.7(7) . . ?
F13 C61 C62 111.2(9) . . ?
F15 C61 C62 114.0(7) . . ?
O7 C62 C63 126.4(7) . . ?
O7 C62 C61 119.3(7) . . ?
C63 C62 C61 114.3(6) . . ?
C62 C63 C64 121.1(6) . . ?
C62 C63 H63A 119.5 . . ?
C64 C63 H63A 119.5 . . ?
O8 C64 C63 128.9(7) . . ?
O8 C64 C65A 119.9(8) . . ?
C63 C64 C65A 108.7(8) . . ?
F16 C65 F18 88.5(14) . . ?
C65 F16 F17 96.1(13) . . ?
F16 F17 F18 82.0(10) . . ?
C65 F18 F17 93.0(13) . . ?
F18A C65A F16A 114.3(12) . . ?
F18A C65A F17A 111.6(16) . . ?
F16A C65A F17A 94.3(11) . . ?
F18A C65A C64 97.6(12) . . ?
F16A C65A C64 121.2(13) . . ?
F17A C65A C64 118.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.104
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 902261'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_chemical_formula_sum            'C58 H40 F15 O8 P3 Sm'
_chemical_name_common            
;
Samarium diphosphine dioxide
;
_chemical_formula_weight         1393.160
_refine_ls_R_factor_all          0.073
_cell_length_a                   13.7096(3)
_cell_length_b                   14.2767(3)
_cell_length_c                   16.7940(2)
_cell_angle_alpha                95.448(1)
_cell_angle_beta                 93.041(1)
_cell_angle_gamma                107.903(2)
_cell_volume                     3102.0(1)
_cell_formula_units_Z            2
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sm ? 1.200
P ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200
F ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Sm Sm 0.2364(0) 0.2067(0) 0.2816(0) 1.000 2 i ? d Uani 0.02978(12)
P1 P 0.3239(1) 0.2939(1) 0.5023(1) 1.000 2 i ? d Uani 0.0368(4)
P2 P -0.0326(1) 0.1132(1) 0.3512(1) 1.000 2 i ? d Uani 0.0254(3)
P3 P 0.0705(1) 0.2171(1) 0.0943(1) 1.000 2 i ? d Uani 0.0345(4)
O5 O 0.2994(4) 0.1331(4) 0.1671(3) 1.000 2 i ? d Uani 0.0554(10)
O6 O 0.4046(3) 0.1932(4) 0.3203(3) 1.000 2 i ? d Uani 0.0502(10)
O7 O 0.3735(4) 0.3401(4) 0.2352(3) 1.000 2 i ? d Uani 0.0512(10)
O8 O 0.2086(4) 0.3705(3) 0.3115(3) 1.000 2 i ? d Uani 0.0464(9)
O1 O 0.2737(3) 0.2517(3) 0.4206(2) 1.000 2 i ? d Uani 0.0402(9)
O2 O 0.0658(3) 0.1612(3) 0.3165(2) 1.000 2 i ? d Uani 0.0363(8)
O3 O 0.1449(3) 0.2245(3) 0.1652(2) 1.000 2 i ? d Uani 0.0413(9)
O4 O 0.1961(4) 0.0389(4) 0.2985(3) 1.000 2 i ? d Uani 0.057(1)
C1 C 0.4715(6) 0.2527(6) 0.6015(4) 1.000 2 i ? d Uani 0.0588(14)
H1A H 0.4952 0.3199 0.6201 1.000 2 i ? calc Uiso 0.07100
C2 C 0.5203(6) 0.1885(6) 0.6308(5) 1.000 2 i ? d Uani 0.0692(18)
H2A H 0.5757 0.2130 0.6696 1.000 2 i ? calc Uiso 0.08300
C3 C 0.4867(6) 0.0895(6) 0.6025(5) 1.000 2 i ? d Uani 0.0661(17)
H3A H 0.5199 0.0475 0.6221 1.000 2 i ? calc Uiso 0.07900
C4 C 0.4046(6) 0.0519(6) 0.5456(5) 1.000 2 i ? d Uani 0.0607(16)
H4A H 0.3818 -0.0154 0.5272 1.000 2 i ? calc Uiso 0.07300
C5 C 0.3560(5) 0.1149(5) 0.5159(4) 1.000 2 i ? d Uani 0.0501(14)
H5A H 0.3016 0.0900 0.4762 1.000 2 i ? calc Uiso 0.06000
C6 C 0.3882(5) 0.2161(5) 0.5450(4) 1.000 2 i ? d Uani 0.0477(13)
C7 C 0.2255(6) 0.2879(6) 0.6454(4) 1.000 2 i ? d Uani 0.0547(15)
H7A H 0.2748 0.2634 0.6679 1.000 2 i ? calc Uiso 0.06600
C8 C 0.1452(7) 0.2996(6) 0.6894(4) 1.000 2 i ? d Uani 0.0635(18)
H8A H 0.1401 0.2813 0.7411 1.000 2 i ? calc Uiso 0.07600
C9 C 0.0754(7) 0.3374(6) 0.6573(5) 1.000 2 i ? d Uani 0.0660(18)
H9A H 0.0237 0.3463 0.6881 1.000 2 i ? calc Uiso 0.07900
C10 C 0.0781(6) 0.3634(6) 0.5799(4) 1.000 2 i ? d Uani 0.0559(15)
H10A H 0.0288 0.3888 0.5586 1.000 2 i ? calc Uiso 0.06700
C11 C 0.1545(5) 0.3511(5) 0.5355(4) 1.000 2 i ? d Uani 0.0463(13)
H11A H 0.1569 0.3675 0.4832 1.000 2 i ? calc Uiso 0.05600
C12 C 0.2303(5) 0.3133(5) 0.5681(4) 1.000 2 i ? d Uani 0.0439(12)
C13 C -0.0872(5) -0.0294(5) 0.2205(4) 1.000 2 i ? d Uani 0.0426(12)
H13A H -0.0167 -0.0170 0.2188 1.000 2 i ? calc Uiso 0.05100
C14 C -0.1546(6) -0.0999(6) 0.1656(4) 1.000 2 i ? d Uani 0.0525(15)
H14A H -0.1296 -0.1329 0.1251 1.000 2 i ? calc Uiso 0.06300
C15 C -0.2571(6) -0.1216(6) 0.1700(4) 1.000 2 i ? d Uani 0.0614(17)
H15A H -0.3019 -0.1714 0.1336 1.000 2 i ? calc Uiso 0.07400
C16 C -0.2966(6) -0.0712(6) 0.2275(4) 1.000 2 i ? d Uani 0.0595(17)
H16A H -0.3673 -0.0858 0.2292 1.000 2 i ? calc Uiso 0.07100
C17 C -0.2293(5) 0.0013(5) 0.2826(4) 1.000 2 i ? d Uani 0.0460(13)
H17A H -0.2548 0.0350 0.3223 1.000 2 i ? calc Uiso 0.05500
C18 C -0.1241(5) 0.0235(5) 0.2785(3) 1.000 2 i ? d Uani 0.0341(10)
C19 C -0.0642(6) 0.2929(5) 0.3567(4) 1.000 2 i ? d Uani 0.0477(12)
H19A H -0.0200 0.3033 0.3159 1.000 2 i ? calc Uiso 0.05700
C20 C -0.1054(6) 0.3654(6) 0.3842(5) 1.000 2 i ? d Uani 0.0584(15)
H20A H -0.0890 0.4250 0.3620 1.000 2 i ? calc Uiso 0.07000
C21 C -0.1700(6) 0.3500(6) 0.4437(5) 1.000 2 i ? d Uani 0.0587(16)
H21A H -0.1986 0.3988 0.4611 1.000 2 i ? calc Uiso 0.07000
C22 C -0.1933(6) 0.2644(6) 0.4783(4) 1.000 2 i ? d Uani 0.0569(15)
H22A H -0.2357 0.2560 0.5202 1.000 2 i ? calc Uiso 0.06800
C23 C -0.1544(5) 0.1899(5) 0.4516(4) 1.000 2 i ? d Uani 0.0443(12)
H23A H -0.1716 0.1307 0.4745 1.000 2 i ? calc Uiso 0.05300
C24 C -0.0892(5) 0.2043(5) 0.3902(3) 1.000 2 i ? d Uani 0.0361(11)
C25 C 0.2387(6) 0.3262(6) 0.0271(4) 1.000 2 i ? d Uani 0.0568(15)
H25A H 0.2765 0.3102 0.0683 1.000 2 i ? calc Uiso 0.06800
C26 C 0.2886(7) 0.3829(6) -0.0335(5) 1.000 2 i ? d Uani 0.0679(18)
H26A H 0.3600 0.4038 -0.0322 1.000 2 i ? calc Uiso 0.08100
C27 C 0.2318(7) 0.4068(6) -0.0934(5) 1.000 2 i ? d Uani 0.0688(19)
H27A H 0.2650 0.4446 -0.1319 1.000 2 i ? calc Uiso 0.08300
C28 C 0.1274(7) 0.3757(6) -0.0970(5) 1.000 2 i ? d Uani 0.0686(18)
H28A H 0.0895 0.3911 -0.1385 1.000 2 i ? calc Uiso 0.08200
C29 C 0.0765(6) 0.3203(6) -0.0381(4) 1.000 2 i ? d Uani 0.0560(14)
H29A H 0.0051 0.2998 -0.0400 1.000 2 i ? calc Uiso 0.06700
C30 C 0.1335(6) 0.2964(5) 0.0226(4) 1.000 2 i ? d Uani 0.0468(13)
C31 C 0.0275(5) 0.0944(5) 0.0420(3) 1.000 2 i ? d Uani 0.0386(12)
C32 C -0.0501(5) 0.0675(5) -0.0210(4) 1.000 2 i ? d Uani 0.0431(13)
H32A H -0.0831 0.1123 -0.0350 1.000 2 i ? calc Uiso 0.05200
C33 C 0.0775(5) 0.0279(5) 0.0627(4) 1.000 2 i ? d Uani 0.0436(13)
H33A H 0.1294 0.0468 0.1044 1.000 2 i ? calc Uiso 0.05200
C37 C -0.1344(6) 0.1795(6) 0.1258(4) 1.000 2 i ? d Uani 0.0509(13)
H37A H -0.1414 0.1128 0.1131 1.000 2 i ? calc Uiso 0.06100
C38 C -0.2181(7) 0.2083(7) 0.1505(5) 1.000 2 i ? d Uani 0.0646(17)
H38A H -0.2809 0.1606 0.1547 1.000 2 i ? calc Uiso 0.07700
C39 C -0.2071(7) 0.3054(7) 0.1682(5) 1.000 2 i ? d Uani 0.0644(16)
H39A H -0.2636 0.3245 0.1820 1.000 2 i ? calc Uiso 0.07700
C40 C -0.1132(7) 0.3766(7) 0.1659(5) 1.000 2 i ? d Uani 0.0656(16)
H40A H -0.1055 0.4429 0.1817 1.000 2 i ? calc Uiso 0.07900
C41 C -0.0299(7) 0.3495(6) 0.1399(4) 1.000 2 i ? d Uani 0.0579(14)
H41A H 0.0329 0.3973 0.1359 1.000 2 i ? calc Uiso 0.07000
C42 C -0.0421(6) 0.2504(5) 0.1204(4) 1.000 2 i ? d Uani 0.0469(13)
C55 C -0.0931(9) -0.0352(9) 0.4539(6) 0.500 2 i ? d Uani 0.0290(17)
H55A H -0.1550 -0.0602 0.4219 0.500 2 i ? calc Uiso 0.03500
C56 C 0.0778(9) 0.0782(9) 0.4804(7) 0.500 2 i ? d Uani 0.0340(16)
H56A H 0.1313 0.1300 0.4658 0.500 2 i ? calc Uiso 0.04100
C55A C -0.0336(11) -0.0517(10) 0.4264(8) 0.500 2 i ? d Uani 0.044(2)
H55B H -0.0575 -0.0878 0.3763 0.500 2 i ? calc Uiso 0.05300
C56A C 0.0182(11) 0.0997(11) 0.5124(8) 0.500 2 i ? d Uani 0.0480(18)
H56B H 0.0296 0.1677 0.5206 0.500 2 i ? calc Uiso 0.05800
C57 C -0.0161(4) 0.0469(4) 0.4340(3) 1.000 2 i ? d Uani 0.0282(10)
C67 C 0.4888(5) 0.4206(5) 0.4418(4) 1.000 2 i ? d Uani 0.0455(13)
H67A H 0.4818 0.3674 0.4030 1.000 2 i ? calc Uiso 0.05500
C68 C 0.4340(5) 0.4912(5) 0.5590(4) 1.000 2 i ? d Uani 0.0439(13)
H68A H 0.3892 0.4848 0.5993 1.000 2 i ? calc Uiso 0.05300
C69 C 0.4217(5) 0.4123(5) 0.5016(3) 1.000 2 i ? d Uani 0.0373(12)
C71 C 0.3978(7) 0.0985(8) 0.0647(8) 0.500 2 i ? d Uani 0.067(2)
F1 F 0.4852(6) 0.0847(8) 0.0490(5) 0.500 2 i ? d Uani 0.085(3)
F2 F 0.3918(8) 0.1708(7) 0.0234(5) 0.500 2 i ? d Uani 0.084(2)
F3 F 0.3225(6) 0.0194(7) 0.0301(5) 0.500 2 i ? d Uani 0.082(3)
C71A C 0.3693(9) 0.0552(9) 0.0707(8) 0.500 2 i ? d Uani 0.078(3)
F1A F 0.2938(8) -0.0289(7) 0.0626(7) 0.500 2 i ? d Uani 0.105(3)
F2A F 0.3477(10) 0.1043(10) 0.0131(5) 0.500 2 i ? d Uani 0.110(3)
F3A F 0.4505(8) 0.0303(9) 0.0519(6) 0.500 2 i ? d Uani 0.111(3)
C72 C 0.3845(5) 0.1158(6) 0.1539(5) 1.000 2 i ? d Uani 0.0653(15)
C73 C 0.4676(6) 0.1290(7) 0.2076(5) 1.000 2 i ? d Uani 0.0660(15)
H73A H 0.5222 0.1088 0.1907 1.000 2 i ? calc Uiso 0.07900
C74 C 0.4731(5) 0.1709(6) 0.2848(5) 1.000 2 i ? d Uani 0.0535(14)
C75 C 0.5736(6) 0.1934(7) 0.3342(5) 1.000 2 i ? d Uani 0.0608(16)
F4 F 0.6257(4) 0.2926(4) 0.3377(4) 1.000 2 i ? d Uani 0.0946(16)
F5 F 0.5638(4) 0.1763(4) 0.4089(3) 1.000 2 i ? d Uani 0.0851(14)
F6 F 0.6375(4) 0.1496(5) 0.3072(4) 1.000 2 i ? d Uani 0.1007(17)
C76 C 0.499(2) 0.4840(18) 0.2028(14) 0.500 2 i ? d Uani 0.056(3)
F7 F 0.5703(14) 0.4362(9) 0.2229(10) 0.500 2 i ? d Uani 0.069(3)
F8 F 0.5383(9) 0.5773(9) 0.2226(7) 0.500 2 i ? d Uani 0.075(3)
F9 F 0.4867(10) 0.4735(9) 0.1217(8) 0.500 2 i ? d Uani 0.075(3)
C76A C 0.499(2) 0.4667(19) 0.1875(15) 0.500 2 i ? d Uani 0.060(3)
F7A F 0.5764(14) 0.4687(11) 0.2378(10) 0.500 2 i ? d Uani 0.074(3)
F8A F 0.5172(11) 0.5658(11) 0.1832(8) 0.500 2 i ? d Uani 0.089(3)
F9A F 0.4949(9) 0.4239(9) 0.1212(8) 0.500 2 i ? d Uani 0.073(3)
C77 C 0.3960(5) 0.4310(5) 0.2327(4) 1.000 2 i ? d Uani 0.0502(14)
C78 C 0.3419(6) 0.4925(6) 0.2613(4) 1.000 2 i ? d Uani 0.0569(14)
H78A H 0.3663 0.5596 0.2554 1.000 2 i ? calc Uiso 0.06800
C79 C 0.2524(6) 0.4569(5) 0.2983(4) 1.000 2 i ? d Uani 0.0463(13)
C80 C 0.2121(14) 0.5317(17) 0.3286(14) 0.500 2 i ? d Uani 0.054(3)
F10 F 0.0989(9) 0.5067(8) 0.2842(7) 0.500 2 i ? d Uani 0.071(2)
F11 F 0.1846(11) 0.5248(9) 0.4041(7) 0.500 2 i ? d Uani 0.088(3)
F12 F 0.2448(11) 0.6207(9) 0.3139(7) 0.500 2 i ? d Uani 0.073(3)
C80A C 0.1785(15) 0.5283(16) 0.3244(14) 0.500 2 i ? d Uani 0.050(3)
F10A F 0.1362(11) 0.5465(10) 0.2677(8) 0.500 2 i ? d Uani 0.085(3)
F11A F 0.1293(8) 0.5029(7) 0.3794(7) 0.500 2 i ? d Uani 0.062(2)
F12A F 0.2560(11) 0.6205(10) 0.3527(7) 0.500 2 i ? d Uani 0.077(3)
C81 C 0.2002(15) -0.1174(14) 0.3150(12) 0.500 2 i ? d Uani 0.075(3)
C82 C 0.1755(14) -0.0457(14) 0.2660(11) 0.500 2 i ? d Uani 0.065(2)
C83 C 0.1293(15) -0.0918(15) 0.2033(11) 0.500 2 i ? d Uani 0.075(3)
H83A H 0.0996 -0.0604 0.1675 0.500 2 i ? calc Uiso 0.09000
H83B H 0.1237 -0.1583 0.1913 0.500 2 i ? calc Uiso 0.09000
F13 F 0.1571(11) -0.2103(11) 0.2962(9) 0.500 2 i ? d Uani 0.100(3)
F14 F 0.2885(11) -0.1352(11) 0.2677(9) 0.500 2 i ? d Uani 0.120(3)
F15 F 0.2315(10) -0.0737(9) 0.3866(6) 0.500 2 i ? d Uani 0.088(3)
C81A C 0.1754(14) -0.1273(13) 0.2503(11) 0.500 2 i ? d Uani 0.063(2)
C82A C 0.2077(13) -0.0363(12) 0.3162(11) 0.500 2 i ? d Uani 0.058(2)
C83A C 0.2820(17) -0.0505(18) 0.3668(13) 0.500 2 i ? d Uani 0.085(3)
H83C H 0.3338 0.0037 0.3933 0.500 2 i ? calc Uiso 0.10100
H83D H 0.2809 -0.1145 0.3746 0.500 2 i ? calc Uiso 0.10100
F13A F 0.2123(10) -0.1000(9) 0.1822(7) 0.500 2 i ? d Uani 0.094(2)
F14A F 0.0780(9) -0.1551(9) 0.2307(7) 0.500 2 i ? d Uani 0.092(2)
F15A F 0.2020(9) -0.2030(8) 0.2683(7) 0.500 2 i ? d Uani 0.067(2)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm O4 . . 2.336(5) no
Sm O3 . . 2.343(4) no
Sm O1 . . 2.347(4) no
Sm O2 . . 2.349(4) no
Sm O5 . . 2.428(4) no
Sm O6 . . 2.431(4) no
Sm O7 . . 2.450(5) no
Sm O8 . . 2.493(4) no
P1 O1 . . 1.487(4) no
P1 C6 . . 1.792(7) no
P1 C12 . . 1.803(7) no
P1 C69 . . 1.807(6) no
P2 O2 . . 1.491(4) no
P2 C57 . . 1.796(5) no
P2 C24 . . 1.799(6) no
P2 C18 . . 1.804(6) no
P3 O3 . . 1.499(4) no
P3 C31 . . 1.791(7) no
P3 C30 . . 1.803(6) no
P3 C42 . . 1.813(7) no
O5 C72 . . 1.291(8) no
O6 C74 . . 1.244(8) no
O7 C77 . . 1.244(8) no
O8 C79 . . 1.241(8) no
O4 C82A . . 1.196(17) no
O4 C82 . . 1.219(18) no
C1 C6 . . 1.378(10) no
C1 C2 . . 1.399(11) no
C1 H1A . . 0.9300 no
C2 C3 . . 1.373(12) no
C2 H2A . . 0.9300 no
C3 C4 . . 1.373(11) no
C3 H3A . . 0.9300 no
C4 C5 . . 1.386(10) no
C4 H4A . . 0.9300 no
C5 C6 . . 1.405(10) no
C5 H5A . . 0.9300 no
C7 C12 . . 1.380(9) no
C7 C8 . . 1.401(11) no
C7 H7A . . 0.9300 no
C8 C9 . . 1.348(12) no
C8 H8A . . 0.9300 no
C9 C10 . . 1.385(11) no
C9 H9A . . 0.9300 no
C10 C11 . . 1.361(10) no
C10 H10A . . 0.9300 no
C11 C12 . . 1.419(10) no
C11 H11A . . 0.9300 no
C13 C14 . . 1.370(9) no
C13 C18 . . 1.388(8) no
C13 H13A . . 0.9300 no
C14 C15 . . 1.351(11) no
C14 H14A . . 0.9300 no
C15 C16 . . 1.381(11) no
C15 H15A . . 0.9300 no
C16 C17 . . 1.385(9) no
C16 H16A . . 0.9300 no
C17 C18 . . 1.385(9) no
C17 H17A . . 0.9300 no
C19 C20 . . 1.379(9) no
C19 C24 . . 1.388(9) no
C19 H19A . . 0.9300 no
C20 C21 . . 1.359(11) no
C20 H20A . . 0.9300 no
C21 C22 . . 1.359(11) no
C21 H21A . . 0.9300 no
C22 C23 . . 1.379(9) no
C22 H22A . . 0.9300 no
C23 C24 . . 1.389(9) no
C23 H23A . . 0.9300 no
C25 C30 . . 1.368(10) no
C25 C26 . . 1.431(10) no
C25 H25A . . 0.9300 no
C26 C27 . . 1.371(12) no
C26 H26A . . 0.9300 no
C27 C28 . . 1.358(12) no
C27 H27A . . 0.9300 no
C28 C29 . . 1.404(10) no
C28 H28A . . 0.9300 no
C29 C30 . . 1.382(10) no
C29 H29A . . 0.9300 no
C31 C33 . . 1.389(9) no
C31 C32 . . 1.396(9) no
C32 C33 . 2 1.401(9) no
C32 H32A . . 0.9300 no
C33 C32 . 2 1.401(9) no
C33 H33A . . 0.9300 no
C37 C42 . . 1.369(10) no
C37 C38 . . 1.402(10) no
C37 H37A . . 0.9300 no
C38 C39 . . 1.350(11) no
C38 H38A . . 0.9300 no
C39 C40 . . 1.379(12) no
C39 H39A . . 0.9300 no
C40 C41 . . 1.392(11) no
C40 H40A . . 0.9300 no
C41 C42 . . 1.376(10) no
C41 H41A . . 0.9300 no
C55 C56 . 2_556 1.350(15) no
C55 C57 . . 1.397(13) no
C55 H55A . . 0.9300 no
C56 C55 . 2_556 1.350(15) no
C56 C57 . . 1.392(13) no
C56 H56A . . 0.9300 no
C55A C56A . 2_556 1.330(18) no
C55A C57 . . 1.345(15) no
C55A H55B . . 0.9300 no
C56A C55A . 2_556 1.330(18) no
C56A C57 . . 1.432(14) no
C56A H56B . . 0.9300 no
C67 C68 . 2_666 1.376(9) no
C67 C69 . . 1.386(9) no
C67 H67A . . 0.9300 no
C68 C69 . . 1.374(9) no
C68 C67 . 2_666 1.376(9) no
C68 H68A . . 0.9300 no
C71 F1 . . 1.308(9) no
C71 F2 . . 1.317(9) no
C71 F3 . . 1.333(9) no
C71 C72 . . 1.526(15) no
C71A F1A . . 1.312(10) no
C71A F3A . . 1.314(9) no
C71A F2A . . 1.319(10) no
C71A C72 . . 1.541(16) no
C72 C73 . . 1.368(11) no
C73 C74 . . 1.364(11) no
C73 H73A . . 0.9300 no
C74 C75 . . 1.499(11) no
C75 F6 . . 1.298(9) no
C75 F5 . . 1.307(9) no
C75 F4 . . 1.37(1) no
C76 F8 . . 1.28(3) no
C76 F9 . . 1.35(3) no
C76 F7 . . 1.39(4) no
C76 C77 . . 1.52(3) no
C76A F9A . . 1.21(2) no
C76A F7A . . 1.31(4) no
C76A F8A . . 1.37(3) no
C76A C77 . . 1.61(3) no
C77 C78 . . 1.382(10) no
C78 C79 . . 1.382(10) no
C78 H78A . . 0.9300 no
C79 C80 . . 1.41(2) no
C79 C80A . . 1.69(2) no
C80 F12 . . 1.26(3) no
C80 F11 . . 1.34(2) no
C80 F10 . . 1.61(2) no
C80A F10A . . 1.18(2) no
C80A F11A . . 1.19(2) no
C80A F12A . . 1.43(2) no
C81 F13 . . 1.28(2) no
C81 F15 . . 1.29(2) no
C81 C82 . . 1.48(3) no
C81 F14 . . 1.55(2) no
C82 C83 . . 1.22(2) no
C83 H83A . . 0.9300 no
C83 H83B . . 0.9300 no
C81A F14A . . 1.29(2) no
C81A F15A . . 1.299(19) no
C81A F13A . . 1.32(2) no
C81A C82A . . 1.56(2) no
C82A C83A . . 1.37(3) no
C83A H83C . . 0.9300 no
C83A H83D . . 0.9300 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Sm O3 . . . 109.64(17) no
O4 Sm O1 . . . 91.06(17) no
O3 Sm O1 . . . 146.05(15) no
O4 Sm O2 . . . 75.38(15) no
O3 Sm O2 . . . 77.25(14) no
O1 Sm O2 . . . 82.69(14) no
O4 Sm O5 . . . 74.98(17) no
O3 Sm O5 . . . 72.07(16) no
O1 Sm O5 . . . 141.05(16) no
O2 Sm O5 . . . 126.27(16) no
O4 Sm O6 . . . 78.11(17) no
O3 Sm O6 . . . 138.00(15) no
O1 Sm O6 . . . 71.11(15) no
O2 Sm O6 . . . 142.07(15) no
O5 Sm O6 . . . 70.48(16) no
O4 Sm O7 . . . 140.19(16) no
O3 Sm O7 . . . 82.45(16) no
O1 Sm O7 . . . 98.89(15) no
O2 Sm O7 . . . 143.92(15) no
O5 Sm O7 . . . 73.20(17) no
O6 Sm O7 . . . 69.15(17) no
O4 Sm O8 . . . 150.38(16) no
O3 Sm O8 . . . 75.75(15) no
O1 Sm O8 . . . 73.38(15) no
O2 Sm O8 . . . 77.70(15) no
O5 Sm O8 . . . 132.36(16) no
O6 Sm O8 . . . 118.19(16) no
O7 Sm O8 . . . 68.50(15) no
O1 P1 C6 . . . 112.2(3) no
O1 P1 C12 . . . 110.4(3) no
C6 P1 C12 . . . 109.3(3) no
O1 P1 C69 . . . 111.8(3) no
C6 P1 C69 . . . 105.6(3) no
C12 P1 C69 . . . 107.3(3) no
O2 P2 C57 . . . 112.9(2) no
O2 P2 C24 . . . 110.9(3) no
C57 P2 C24 . . . 105.7(3) no
O2 P2 C18 . . . 112.0(3) no
C57 P2 C18 . . . 105.8(3) no
C24 P2 C18 . . . 109.3(3) no
O3 P3 C31 . . . 111.2(3) no
O3 P3 C30 . . . 110.0(3) no
C31 P3 C30 . . . 105.6(3) no
O3 P3 C42 . . . 113.6(3) no
C31 P3 C42 . . . 107.9(3) no
C30 P3 C42 . . . 108.2(3) no
C72 O5 Sm . . . 134.5(5) no
C74 O6 Sm . . . 135.9(5) no
C77 O7 Sm . . . 138.3(5) no
C79 O8 Sm . . . 136.1(4) no
P1 O1 Sm . . . 165.3(3) no
P2 O2 Sm . . . 164.2(3) no
P3 O3 Sm . . . 168.4(3) no
C82A O4 C82 . . . 44.2(10) no
C82A O4 Sm . . . 159.0(9) no
C82 O4 Sm . . . 146.7(10) no
C6 C1 C2 . . . 119.9(8) no
C6 C1 H1A . . . 120.10 no
C2 C1 H1A . . . 120.10 no
C3 C2 C1 . . . 120.3(7) no
C3 C2 H2A . . . 119.90 no
C1 C2 H2A . . . 119.90 no
C2 C3 C4 . . . 120.7(8) no
C2 C3 H3A . . . 119.70 no
C4 C3 H3A . . . 119.70 no
C3 C4 C5 . . . 119.5(8) no
C3 C4 H4A . . . 120.20 no
C5 C4 H4A . . . 120.20 no
C4 C5 C6 . . . 120.6(7) no
C4 C5 H5A . . . 119.70 no
C6 C5 H5A . . . 119.70 no
C1 C6 C5 . . . 119.0(7) no
C1 C6 P1 . . . 122.6(6) no
C5 C6 P1 . . . 118.3(5) no
C12 C7 C8 . . . 119.0(7) no
C12 C7 H7A . . . 120.50 no
C8 C7 H7A . . . 120.50 no
C9 C8 C7 . . . 120.4(7) no
C9 C8 H8A . . . 119.80 no
C7 C8 H8A . . . 119.80 no
C8 C9 C10 . . . 122.0(8) no
C8 C9 H9A . . . 119.00 no
C10 C9 H9A . . . 119.00 no
C11 C10 C9 . . . 118.7(8) no
C11 C10 H10A . . . 120.70 no
C9 C10 H10A . . . 120.70 no
C10 C11 C12 . . . 120.8(6) no
C10 C11 H11A . . . 119.60 no
C12 C11 H11A . . . 119.60 no
C7 C12 C11 . . . 119.3(6) no
C7 C12 P1 . . . 123.6(6) no
C11 C12 P1 . . . 117.0(5) no
C14 C13 C18 . . . 120.0(6) no
C14 C13 H13A . . . 120.00 no
C18 C13 H13A . . . 120.00 no
C15 C14 C13 . . . 120.4(7) no
C15 C14 H14A . . . 119.80 no
C13 C14 H14A . . . 119.80 no
C14 C15 C16 . . . 121.2(7) no
C14 C15 H15A . . . 119.40 no
C16 C15 H15A . . . 119.40 no
C15 C16 C17 . . . 119.0(7) no
C15 C16 H16A . . . 120.50 no
C17 C16 H16A . . . 120.50 no
C18 C17 C16 . . . 119.9(6) no
C18 C17 H17A . . . 120.00 no
C16 C17 H17A . . . 120.00 no
C17 C18 C13 . . . 119.4(6) no
C17 C18 P2 . . . 122.0(5) no
C13 C18 P2 . . . 118.4(5) no
C20 C19 C24 . . . 119.4(7) no
C20 C19 H19A . . . 120.30 no
C24 C19 H19A . . . 120.30 no
C21 C20 C19 . . . 120.2(8) no
C21 C20 H20A . . . 119.90 no
C19 C20 H20A . . . 119.90 no
C20 C21 C22 . . . 121.0(7) no
C20 C21 H21A . . . 119.50 no
C22 C21 H21A . . . 119.50 no
C21 C22 C23 . . . 120.4(7) no
C21 C22 H22A . . . 119.80 no
C23 C22 H22A . . . 119.80 no
C22 C23 C24 . . . 119.1(7) no
C22 C23 H23A . . . 120.40 no
C24 C23 H23A . . . 120.40 no
C19 C24 C23 . . . 119.9(6) no
C19 C24 P2 . . . 116.9(5) no
C23 C24 P2 . . . 123.2(5) no
C30 C25 C26 . . . 117.9(7) no
C30 C25 H25A . . . 121.10 no
C26 C25 H25A . . . 121.10 no
C27 C26 C25 . . . 120.4(8) no
C27 C26 H26A . . . 119.80 no
C25 C26 H26A . . . 119.80 no
C28 C27 C26 . . . 120.7(7) no
C28 C27 H27A . . . 119.70 no
C26 C27 H27A . . . 119.70 no
C27 C28 C29 . . . 120.1(8) no
C27 C28 H28A . . . 120.00 no
C29 C28 H28A . . . 120.00 no
C30 C29 C28 . . . 119.5(8) no
C30 C29 H29A . . . 120.30 no
C28 C29 H29A . . . 120.30 no
C25 C30 C29 . . . 121.5(6) no
C25 C30 P3 . . . 117.8(5) no
C29 C30 P3 . . . 120.6(6) no
C33 C31 C32 . . . 120.6(6) no
C33 C31 P3 . . . 118.1(5) no
C32 C31 P3 . . . 121.2(5) no
C31 C32 C33 . . 2 119.1(6) no
C31 C32 H32A . . . 120.50 no
C33 C32 H32A 2 . . 120.50 no
C31 C33 C32 . . 2 120.4(6) no
C31 C33 H33A . . . 119.80 no
C32 C33 H33A 2 . . 119.80 no
C42 C37 C38 . . . 119.5(8) no
C42 C37 H37A . . . 120.30 no
C38 C37 H37A . . . 120.30 no
C39 C38 C37 . . . 119.7(8) no
C39 C38 H38A . . . 120.10 no
C37 C38 H38A . . . 120.10 no
C38 C39 C40 . . . 120.8(8) no
C38 C39 H39A . . . 119.60 no
C40 C39 H39A . . . 119.60 no
C39 C40 C41 . . . 120.1(8) no
C39 C40 H40A . . . 120.00 no
C41 C40 H40A . . . 120.00 no
C42 C41 C40 . . . 118.8(8) no
C42 C41 H41A . . . 120.60 no
C40 C41 H41A . . . 120.60 no
C37 C42 C41 . . . 121.0(7) no
C37 C42 P3 . . . 121.3(6) no
C41 C42 P3 . . . 117.5(6) no
C56 C55 C57 2_556 . . 120.(1) no
C56 C55 H55A 2_556 . . 120.00 no
C57 C55 H55A . . . 120.00 no
C55 C56 C57 2_556 . . 121.6(10) no
C55 C56 H56A 2_556 . . 119.20 no
C57 C56 H56A . . . 119.20 no
C56A C55A C57 2_556 . . 122.7(12) no
C56A C55A H55B 2_556 . . 118.60 no
C57 C55A H55B . . . 118.60 no
C55A C56A C57 2_556 . . 120.2(12) no
C55A C56A H56B 2_556 . . 119.90 no
C57 C56A H56B . . . 119.90 no
C55A C57 C56 . . . 99.8(8) no
C55A C57 C55 . . . 44.3(7) no
C56 C57 C55 . . . 118.3(7) no
C55A C57 C56A . . . 117.1(9) no
C56 C57 C56A . . . 46.1(7) no
C55 C57 C56A . . . 99.7(8) no
C55A C57 P2 . . . 123.1(7) no
C56 C57 P2 . . . 118.8(6) no
C55 C57 P2 . . . 123.0(6) no
C56A C57 P2 . . . 119.8(7) no
C68 C67 C69 2_666 . . 118.8(6) no
C68 C67 H67A 2_666 . . 120.60 no
C69 C67 H67A . . . 120.60 no
C69 C68 C67 . . 2_666 121.4(6) no
C69 C68 H68A . . . 119.30 no
C67 C68 H68A 2_666 . . 119.30 no
C68 C69 C67 . . . 119.8(6) no
C68 C69 P1 . . . 122.8(5) no
C67 C69 P1 . . . 117.4(5) no
F1 C71 F2 . . . 105.2(9) no
F1 C71 F3 . . . 107.5(9) no
F2 C71 F3 . . . 104.4(9) no
F1 C71 C72 . . . 114.5(9) no
F2 C71 C72 . . . 114.6(8) no
F3 C71 C72 . . . 110.0(8) no
F1A C71A F3A . . . 104.6(9) no
F1A C71A F2A . . . 104.9(10) no
F3A C71A F2A . . . 106.9(9) no
F1A C71A C72 . . . 114.7(9) no
F3A C71A C72 . . . 113.2(9) no
F2A C71A C72 . . . 111.8(9) no
O5 C72 C73 . . . 127.9(7) no
O5 C72 C71 . . . 112.8(7) no
C73 C72 C71 . . . 118.1(6) no
O5 C72 C71A . . . 107.8(7) no
C73 C72 C71A . . . 123.1(7) no
C71 C72 C71A . . . 24.2(5) no
C74 C73 C72 . . . 122.3(7) no
C74 C73 H73A . . . 118.80 no
C72 C73 H73A . . . 118.80 no
O6 C74 C73 . . . 128.1(7) no
O6 C74 C75 . . . 114.9(7) no
C73 C74 C75 . . . 117.0(6) no
F6 C75 F5 . . . 106.9(7) no
F6 C75 F4 . . . 104.7(7) no
F5 C75 F4 . . . 105.2(7) no
F6 C75 C74 . . . 116.4(7) no
F5 C75 C74 . . . 113.7(6) no
F4 C75 C74 . . . 109.0(6) no
F8 C76 F9 . . . 104.(2) no
F8 C76 F7 . . . 110.(2) no
F9 C76 F7 . . . 106.3(19) no
F8 C76 C77 . . . 118.2(19) no
F9 C76 C77 . . . 107.5(19) no
F7 C76 C77 . . . 109.(2) no
F9A C76A F7A . . . 116.(3) no
F9A C76A F8A . . . 110.(2) no
F7A C76A F8A . . . 101.0(18) no
F9A C76A C77 . . . 114.9(19) no
F7A C76A C77 . . . 108.(2) no
F8A C76A C77 . . . 106.(2) no
O7 C77 C78 . . . 127.1(7) no
O7 C77 C76 . . . 117.7(12) no
C78 C77 C76 . . . 114.9(12) no
O7 C77 C76A . . . 108.4(11) no
C78 C77 C76A . . . 124.5(12) no
C76 C77 C76A . . . 12.0(13) no
C79 C78 C77 . . . 121.8(7) no
C79 C78 H78A . . . 119.10 no
C77 C78 H78A . . . 119.10 no
O8 C79 C78 . . . 128.1(7) no
O8 C79 C80 . . . 118.2(10) no
C78 C79 C80 . . . 113.6(10) no
O8 C79 C80A . . . 109.3(9) no
C78 C79 C80A . . . 122.3(10) no
C80 C79 C80A . . . 13.1(12) no
F12 C80 F11 . . . 112.0(19) no
F12 C80 C79 . . . 124.0(17) no
F11 C80 C79 . . . 114.2(19) no
F12 C80 F10 . . . 96.5(17) no
F11 C80 F10 . . . 97.6(13) no
C79 C80 F10 . . . 106.9(15) no
F10A C80A F11A . . . 117.8(19) no
F10A C80A F12A . . . 103.7(18) no
F11A C80A F12A . . . 106.9(17) no
F10A C80A C79 . . . 111.8(18) no
F11A C80A C79 . . . 113.6(16) no
F12A C80A C79 . . . 100.7(13) no
F13 C81 F15 . . . 125.7(19) no
F13 C81 C82 . . . 120.4(18) no
F15 C81 C82 . . . 108.2(16) no
F13 C81 F14 . . . 84.0(14) no
F15 C81 F14 . . . 112.8(16) no
C82 C81 F14 . . . 98.2(15) no
C83 C82 O4 . . . 136.(2) no
C83 C82 C81 . . . 107.6(18) no
O4 C82 C81 . . . 116.1(17) no
C82 C83 H83A . . . 120.00 no
C82 C83 H83B . . . 120.00 no
H83A C83 H83B . . . 120.00 no
F14A C81A F15A . . . 109.2(15) no
F14A C81A F13A . . . 101.5(15) no
F15A C81A F13A . . . 109.5(14) no
F14A C81A C82A . . . 110.9(14) no
F15A C81A C82A . . . 115.0(15) no
F13A C81A C82A . . . 109.8(14) no
O4 C82A C83A . . . 130.0(18) no
O4 C82A C81A . . . 117.2(15) no
C83A C82A C81A . . . 106.0(15) no
C82A C83A H83C . . . 120.00 no
C82A C83A H83D . . . 120.00 no
H83C C83A H83D . . . 120.00 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Sm O5 C72 . . . . -87.6(7) no
O3 Sm O5 C72 . . . . 155.5(7) no
O1 Sm O5 C72 . . . . -15.1(8) no
O2 Sm O5 C72 . . . . -146.2(6) no
O6 Sm O5 C72 . . . . -5.1(6) no
O7 Sm O5 C72 . . . . 68.2(7) no
O8 Sm O5 C72 . . . . 105.7(7) no
O4 Sm O6 C74 . . . . 86.4(7) no
O3 Sm O6 C74 . . . . -19.9(8) no
O1 Sm O6 C74 . . . . -178.3(7) no
O2 Sm O6 C74 . . . . 132.8(7) no
O5 Sm O6 C74 . . . . 8.3(7) no
O7 Sm O6 C74 . . . . -70.6(7) no
O8 Sm O6 C74 . . . . -120.1(7) no
O4 Sm O7 C77 . . . . -172.9(6) no
O3 Sm O7 C77 . . . . 75.3(7) no
O1 Sm O7 C77 . . . . -70.4(7) no
O2 Sm O7 C77 . . . . 19.4(8) no
O5 Sm O7 C77 . . . . 148.8(7) no
O6 Sm O7 C77 . . . . -136.2(7) no
O8 Sm O7 C77 . . . . -2.3(7) no
O4 Sm O8 C79 . . . . 170.7(6) no
O3 Sm O8 C79 . . . . -84.5(6) no
O1 Sm O8 C79 . . . . 109.8(7) no
O2 Sm O8 C79 . . . . -164.3(7) no
O5 Sm O8 C79 . . . . -35.9(7) no
O6 Sm O8 C79 . . . . 52.7(7) no
O7 Sm O8 C79 . . . . 2.9(6) no
C6 P1 O1 Sm . . . . -86.9(11) no
C12 P1 O1 Sm . . . . 151.0(11) no
C69 P1 O1 Sm . . . . 31.5(12) no
O4 Sm O1 P1 . . . . 119.6(11) no
O3 Sm O1 P1 . . . . -111.3(11) no
O2 Sm O1 P1 . . . . -165.2(11) no
O5 Sm O1 P1 . . . . 52.6(12) no
O6 Sm O1 P1 . . . . 42.6(11) no
O7 Sm O1 P1 . . . . -21.7(11) no
O8 Sm O1 P1 . . . . -86.0(11) no
C57 P2 O2 Sm . . . . 16.7(11) no
C24 P2 O2 Sm . . . . 135.1(9) no
C18 P2 O2 Sm . . . . -102.6(10) no
O4 Sm O2 P2 . . . . 30.9(10) no
O3 Sm O2 P2 . . . . 145.4(10) no
O1 Sm O2 P2 . . . . -62.1(10) no
O5 Sm O2 P2 . . . . 89.3(10) no
O6 Sm O2 P2 . . . . -16.2(11) no
O7 Sm O2 P2 . . . . -157.2(9) no
O8 Sm O2 P2 . . . . -136.6(10) no
C31 P3 O3 Sm . . . . -47.8(14) no
C30 P3 O3 Sm . . . . -164.4(13) no
C42 P3 O3 Sm . . . . 74.2(14) no
O4 Sm O3 P3 . . . . 29.6(14) no
O1 Sm O3 P3 . . . . -94.9(13) no
O2 Sm O3 P3 . . . . -39.6(13) no
O5 Sm O3 P3 . . . . 95.7(13) no
O6 Sm O3 P3 . . . . 123.6(13) no
O7 Sm O3 P3 . . . . 170.4(13) no
O8 Sm O3 P3 . . . . -119.9(13) no
O3 Sm O4 C82A . . . . 145.(3) no
O1 Sm O4 C82A . . . . -63.(3) no
O2 Sm O4 C82A . . . . -145.(3) no
O5 Sm O4 C82A . . . . 81.(3) no
O6 Sm O4 C82A . . . . 8.(3) no
O7 Sm O4 C82A . . . . 43.(3) no
O8 Sm O4 C82A . . . . -119.(2) no
O3 Sm O4 C82 . . . . 36.1(17) no
O1 Sm O4 C82 . . . . -171.4(17) no
O2 Sm O4 C82 . . . . 106.5(17) no
O5 Sm O4 C82 . . . . -28.2(17) no
O6 Sm O4 C82 . . . . -100.9(17) no
O7 Sm O4 C82 . . . . -66.1(17) no
O8 Sm O4 C82 . . . . 131.7(16) no
C6 C1 C2 C3 . . . . 1.1(13) no
C1 C2 C3 C4 . . . . -0.4(14) no
C2 C3 C4 C5 . . . . 0.7(13) no
C3 C4 C5 C6 . . . . -1.8(11) no
C2 C1 C6 C5 . . . . -2.2(11) no
C2 C1 C6 P1 . . . . -178.1(6) no
C4 C5 C6 C1 . . . . 2.5(11) no
C4 C5 C6 P1 . . . . 178.6(6) no
O1 P1 C6 C1 . . . . 152.9(6) no
C12 P1 C6 C1 . . . . -84.3(7) no
C69 P1 C6 C1 . . . . 30.8(7) no
O1 P1 C6 C5 . . . . -23.0(7) no
C12 P1 C6 C5 . . . . 99.7(6) no
C69 P1 C6 C5 . . . . -145.1(6) no
C12 C7 C8 C9 . . . . -1.6(11) no
C7 C8 C9 C10 . . . . 1.7(12) no
C8 C9 C10 C11 . . . . -0.6(12) no
C9 C10 C11 C12 . . . . -0.7(11) no
C8 C7 C12 C11 . . . . 0.4(10) no
C8 C7 C12 P1 . . . . -175.5(6) no
C10 C11 C12 C7 . . . . 0.8(10) no
C10 C11 C12 P1 . . . . 176.9(5) no
O1 P1 C12 C7 . . . . 135.5(6) no
C6 P1 C12 C7 . . . . 11.7(7) no
C69 P1 C12 C7 . . . . -102.4(6) no
O1 P1 C12 C11 . . . . -40.4(6) no
C6 P1 C12 C11 . . . . -164.3(5) no
C69 P1 C12 C11 . . . . 81.7(5) no
C18 C13 C14 C15 . . . . -3.2(11) no
C13 C14 C15 C16 . . . . 2.5(12) no
C14 C15 C16 C17 . . . . -1.5(13) no
C15 C16 C17 C18 . . . . 1.2(12) no
C16 C17 C18 C13 . . . . -1.9(10) no
C16 C17 C18 P2 . . . . -177.2(6) no
C14 C13 C18 C17 . . . . 2.9(10) no
C14 C13 C18 P2 . . . . 178.3(5) no
O2 P2 C18 C17 . . . . -151.7(5) no
C57 P2 C18 C17 . . . . 84.8(6) no
C24 P2 C18 C17 . . . . -28.5(6) no
O2 P2 C18 C13 . . . . 32.9(6) no
C57 P2 C18 C13 . . . . -90.5(5) no
C24 P2 C18 C13 . . . . 156.2(5) no
C24 C19 C20 C21 . . . . 0.0(11) no
C19 C20 C21 C22 . . . . 1.5(12) no
C20 C21 C22 C23 . . . . -2.2(12) no
C21 C22 C23 C24 . . . . 1.5(11) no
C20 C19 C24 C23 . . . . -0.7(10) no
C20 C19 C24 P2 . . . . 180.0(5) no
C22 C23 C24 C19 . . . . 0.(1) no
C22 C23 C24 P2 . . . . 179.3(5) no
O2 P2 C24 C19 . . . . 25.7(6) no
C57 P2 C24 C19 . . . . 148.4(5) no
C18 P2 C24 C19 . . . . -98.2(5) no
O2 P2 C24 C23 . . . . -153.6(5) no
C57 P2 C24 C23 . . . . -30.9(6) no
C18 P2 C24 C23 . . . . 82.5(6) no
C30 C25 C26 C27 . . . . 0.6(12) no
C25 C26 C27 C28 . . . . -1.1(13) no
C26 C27 C28 C29 . . . . 1.3(13) no
C27 C28 C29 C30 . . . . -1.1(12) no
C26 C25 C30 C29 . . . . -0.3(11) no
C26 C25 C30 P3 . . . . 175.3(6) no
C28 C29 C30 C25 . . . . 0.5(11) no
C28 C29 C30 P3 . . . . -175.0(6) no
O3 P3 C30 C25 . . . . 19.4(7) no
C31 P3 C30 C25 . . . . -100.7(6) no
C42 P3 C30 C25 . . . . 144.0(6) no
O3 P3 C30 C29 . . . . -164.9(6) no
C31 P3 C30 C29 . . . . 75.0(6) no
C42 P3 C30 C29 . . . . -40.3(7) no
O3 P3 C31 C33 . . . . -10.3(6) no
C30 P3 C31 C33 . . . . 108.9(5) no
C42 P3 C31 C33 . . . . -135.5(5) no
O3 P3 C31 C32 . . . . 173.3(5) no
C30 P3 C31 C32 . . . . -67.4(6) no
C42 P3 C31 C32 . . . . 48.1(6) no
C33 C31 C32 C33 . . . 2 0.5(10) no
P3 C31 C32 C33 . . . 2 176.8(5) no
C32 C31 C33 C32 . . . 2 -0.6(10) no
P3 C31 C33 C32 . . . 2 -176.9(5) no
C42 C37 C38 C39 . . . . 0.5(11) no
C37 C38 C39 C40 . . . . -3.1(12) no
C38 C39 C40 C41 . . . . 4.4(13) no
C39 C40 C41 C42 . . . . -3.0(12) no
C38 C37 C42 C41 . . . . 0.9(10) no
C38 C37 C42 P3 . . . . 176.5(5) no
C40 C41 C42 C37 . . . . 0.4(11) no
C40 C41 C42 P3 . . . . -175.4(6) no
O3 P3 C42 C37 . . . . -101.3(6) no
C31 P3 C42 C37 . . . . 22.5(6) no
C30 P3 C42 C37 . . . . 136.3(6) no
O3 P3 C42 C41 . . . . 74.4(6) no
C31 P3 C42 C41 . . . . -161.8(5) no
C30 P3 C42 C41 . . . . -48.0(6) no
C56A C55A C57 C56 2_556 . . . 43.8(16) no
C56A C55A C57 C55 2_556 . . . -76.9(15) no
C56A C55A C57 C56A 2_556 . . . -2.(2) no
C56A C55A C57 P2 2_556 . . . 177.9(11) no
C55 C56 C57 C55A 2_556 . . . -47.2(14) no
C55 C56 C57 C55 2_556 . . . -4.2(17) no
C55 C56 C57 C56A 2_556 . . . 71.2(13) no
C55 C56 C57 P2 2_556 . . . 176.1(9) no
C56 C55 C57 C55A 2_556 . . . 78.2(13) no
C56 C55 C57 C56 2_556 . . . 4.1(16) no
C56 C55 C57 C56A 2_556 . . . -40.9(13) no
C56 C55 C57 P2 2_556 . . . -176.2(8) no
C55A C56A C57 C55A 2_556 . . . 2.(2) no
C55A C56A C57 C56 2_556 . . . -75.4(15) no
C55A C56A C57 C55 2_556 . . . 44.8(15) no
C55A C56A C57 P2 2_556 . . . -178.(1) no
O2 P2 C57 C55A . . . . -98.2(9) no
C24 P2 C57 C55A . . . . 140.4(8) no
C18 P2 C57 C55A . . . . 24.6(9) no
O2 P2 C57 C56 . . . . 27.9(7) no
C24 P2 C57 C56 . . . . -93.4(7) no
C18 P2 C57 C56 . . . . 150.7(7) no
O2 P2 C57 C55 . . . . -151.7(7) no
C24 P2 C57 C55 . . . . 86.9(7) no
C18 P2 C57 C55 . . . . -28.9(7) no
O2 P2 C57 C56A . . . . 81.2(8) no
C24 P2 C57 C56A . . . . -40.2(8) no
C18 P2 C57 C56A . . . . -156.0(8) no
C67 C68 C69 C67 2_666 . . . 0.8(11) no
C67 C68 C69 P1 2_666 . . . 178.0(5) no
C68 C67 C69 C68 2_666 . . . -0.8(11) no
C68 C67 C69 P1 2_666 . . . -178.1(5) no
O1 P1 C69 C68 . . . . 138.3(5) no
C6 P1 C69 C68 . . . . -99.4(6) no
C12 P1 C69 C68 . . . . 17.1(6) no
O1 P1 C69 C67 . . . . -44.5(6) no
C6 P1 C69 C67 . . . . 77.8(5) no
C12 P1 C69 C67 . . . . -165.7(5) no
Sm O5 C72 C73 . . . . 5.5(13) no
Sm O5 C72 C71 . . . . -161.5(5) no
Sm O5 C72 C71A . . . . 173.2(6) no
F1 C71 C72 O5 . . . . 177.3(8) no
F2 C71 C72 O5 . . . . 55.7(10) no
F3 C71 C72 O5 . . . . -61.5(9) no
F1 C71 C72 C73 . . . . 9.0(11) no
F2 C71 C72 C73 . . . . -112.7(9) no
F3 C71 C72 C73 . . . . 130.1(9) no
F1 C71 C72 C71A . . . . -99.9(17) no
F2 C71 C72 C71A . . . . 138.4(18) no
F3 C71 C72 C71A . . . . 21.2(13) no
F1A C71A C72 O5 . . . . -58.(1) no
F3A C71A C72 O5 . . . . -177.9(8) no
F2A C71A C72 O5 . . . . 61.2(9) no
F1A C71A C72 C73 . . . . 110.4(10) no
F3A C71A C72 C73 . . . . -9.5(12) no
F2A C71A C72 C73 . . . . -130.3(10) no
F1A C71A C72 C71 . . . . -164.2(19) no
F3A C71A C72 C71 . . . . 75.9(15) no
F2A C71A C72 C71 . . . . -44.9(14) no
O5 C72 C73 C74 . . . . -4.7(14) no
C71 C72 C73 C74 . . . . 161.7(8) no
C71A C72 C73 C74 . . . . -170.7(8) no
Sm O6 C74 C73 . . . . -11.8(13) no
Sm O6 C74 C75 . . . . 168.2(5) no
C72 C73 C74 O6 . . . . 7.8(14) no
C72 C73 C74 C75 . . . . -172.2(8) no
O6 C74 C75 F6 . . . . 163.3(7) no
C73 C74 C75 F6 . . . . -16.7(12) no
O6 C74 C75 F5 . . . . 38.4(10) no
C73 C74 C75 F5 . . . . -141.6(8) no
O6 C74 C75 F4 . . . . -78.7(9) no
C73 C74 C75 F4 . . . . 101.3(9) no
Sm O7 C77 C78 . . . . 1.3(12) no
Sm O7 C77 C76 . . . . 174.7(11) no
Sm O7 C77 C76A . . . . -177.0(11) no
F8 C76 C77 O7 . . . . -158.3(19) no
F9 C76 C77 O7 . . . . 84.(2) no
F7 C76 C77 O7 . . . . -31.2(19) no
F8 C76 C77 C78 . . . . 16.(3) no
F9 C76 C77 C78 . . . . -102.0(16) no
F7 C76 C77 C78 . . . . 143.0(12) no
F8 C76 C77 C76A . . . . 161.(13) no
F9 C76 C77 C76A . . . . 43.(10) no
F7 C76 C77 C76A . . . . -72.(11) no
F9A C76A C77 O7 . . . . 56.(3) no
F7A C76A C77 O7 . . . . -75.6(17) no
F8A C76A C77 O7 . . . . 177.2(14) no
F9A C76A C77 C78 . . . . -123.(2) no
F7A C76A C77 C78 . . . . 106.(2) no
F8A C76A C77 C78 . . . . -1.(2) no
F9A C76A C77 C76 . . . . -162.(13) no
F7A C76A C77 C76 . . . . 67.(10) no
F8A C76A C77 C76 . . . . -41.(10) no
O7 C77 C78 C79 . . . . 0.6(12) no
C76 C77 C78 C79 . . . . -172.9(13) no
C76A C77 C78 C79 . . . . 178.7(14) no
Sm O8 C79 C78 . . . . -2.7(12) no
Sm O8 C79 C80 . . . . -178.1(11) no
Sm O8 C79 C80A . . . . 171.2(8) no
C77 C78 C79 O8 . . . . 0.1(12) no
C77 C78 C79 C80 . . . . 175.6(12) no
C77 C78 C79 C80A . . . . -173.2(10) no
O8 C79 C80 F12 . . . . -174.2(16) no
C78 C79 C80 F12 . . . . 10.(3) no
C80A C79 C80 F12 . . . . -124.(9) no
O8 C79 C80 F11 . . . . 42.8(19) no
C78 C79 C80 F11 . . . . -133.2(13) no
C80A C79 C80 F11 . . . . 93.(7) no
O8 C79 C80 F10 . . . . -63.9(17) no
C78 C79 C80 F10 . . . . 120.1(12) no
C80A C79 C80 F10 . . . . -14.(6) no
O8 C79 C80A F10A . . . . -104.2(17) no
C78 C79 C80A F10A . . . . 70.2(19) no
C80 C79 C80A F10A . . . . 122.(8) no
O8 C79 C80A F11A . . . . 32.2(18) no
C78 C79 C80A F11A . . . . -153.5(13) no
C80 C79 C80A F11A . . . . -102.(8) no
O8 C79 C80A F12A . . . . 146.1(11) no
C78 C79 C80A F12A . . . . -39.5(17) no
C80 C79 C80A F12A . . . . 12.(6) no
C82A O4 C82 C83 . . . . 175.(4) no
Sm O4 C82 C83 . . . . -34.(4) no
C82A O4 C82 C81 . . . . 3.7(15) no
Sm O4 C82 C81 . . . . 154.6(12) no
F13 C81 C82 C83 . . . . -13.(3) no
F15 C81 C82 C83 . . . . -168.2(18) no
F14 C81 C82 C83 . . . . 74.4(19) no
F13 C81 C82 O4 . . . . 160.3(17) no
F15 C81 C82 O4 . . . . 5.(2) no
F14 C81 C82 O4 . . . . -111.9(16) no
C82 O4 C82A C83A . . . . 151.(3) no
Sm O4 C82A C83A . . . . 20.(4) no
C82 O4 C82A C81A . . . . 4.8(14) no
Sm O4 C82A C81A . . . . -127.(2) no
F14A C81A C82A O4 . . . . -64.(2) no
F15A C81A C82A O4 . . . . 171.2(14) no
F13A C81A C82A O4 . . . . 47.(2) no
F14A C81A C82A C83A . . . . 141.9(17) no
F15A C81A C82A C83A . . . . 17.(2) no
F13A C81A C82A C83A . . . . -106.8(18) no
