#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:51:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045893.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_7045893
loop_
_publ_author_name
'Xu, Hai-Bing'
'Wang, Jie'
'Chen, Xue-Li'
'Xu, Peng'
'Xiong, Kang-Tai'
'Guan, Dao-Bin'
'Deng, Jian-Guo'
'Deng, Zhi-Hua'
'Kurmoo, Mohamedally'
'Zeng, Ming-Hua'
_publ_section_title
;
 Regulating structural dimensionality and emission colors by organic
 conjugation between SmIII at a fixed distance.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6908
_journal_page_last               6916
_journal_paper_doi               10.1039/c8dt00238j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         {Sm(hfac)3(PAnPO2)}C3H7
_chemical_formula_sum            'C56 H38 F18 O8 P2 Sm'
_chemical_formula_weight         1393.15
_chemical_name_common            'Samarium diphosphine dioxide'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.4240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2306(4)
_cell_length_b                   22.6434(3)
_cell_length_c                   20.0087(3)
_cell_measurement_reflns_used    11399
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.7760
_cell_measurement_theta_min      3.1210
_cell_volume                     11053.1(3)
_computing_cell_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         25892
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97440
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     2936
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0395
_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)+(0.0482P)²+39.4828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                7932
_reflns_number_total             9710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00238j2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7045893--7045895.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7045893
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'
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 . .
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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
