#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504354.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_1504354
loop_
_publ_author_name
'Hasegawa, Yasuchika'
'Tsuruoka, Shin-ichi'
'Yoshida, Takahiko'
'Kawai, Hideki'
'Kawai, Tsuyoshi'
_publ_section_title
;
 Enhanced deep-red luminescence of
 tris(hexafluoroacetylacetonato)samarium(III) complex with phenanthroline
 in solution by control of ligand coordination.
;
_journal_issue                   5
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              803
_journal_page_last               807
_journal_paper_doi               10.1021/jp075855d
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C41 H22 F18 N5 O6 Sm '
_chemical_formula_sum            'C41 H22 F18 N5 O6 Sm'
_chemical_formula_weight         1173.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.412(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.690(2)
_cell_length_b                   19.656(4)
_cell_length_c                   20.630(5)
_cell_measurement_reflns_used    25379
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4731.9(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.124
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45842
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2300.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     662
_refine_ls_number_reflns         3894
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    5.1404    0.7390    3.9195
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                3894
_reflns_number_total             10817
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jp075855d-file003.cif
_cod_data_source_block           '__Sm(hfa)3(phen)2'
_cod_original_cell_volume        4731.7(16)
_cod_original_formula_sum        'C41 H22 F18 N5 O6 Sm '
_cod_database_code               1504354
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
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
Sm(1) Sm 0.59654(5) 0.17164(4) 0.75044(3) 0.03326(14) Uani 1.00 1 d .
F(1) F 0.972(2) 0.2185(7) 0.6204(8) 0.209(8) Uani 1.00 1 d .
F(2) F 1.0377(13) 0.1351(12) 0.6483(7) 0.208(8) Uani 1.00 1 d .
F(3) F 0.8946(11) 0.1329(13) 0.5950(7) 0.213(8) Uani 1.00 1 d .
F(4) F 1.0563(8) 0.1783(9) 0.8769(5) 0.149(5) Uani 1.00 1 d .
F(5) F 0.9246(12) 0.2308(6) 0.9143(6) 0.137(5) Uani 1.00 1 d .
F(6) F 0.9289(12) 0.1256(6) 0.9179(6) 0.130(5) Uani 1.00 1 d .
F(7) F 0.1764(14) 0.0609(10) 0.8036(12) 0.206(10) Uani 1.00 1 d .
F(8) F 0.2982(13) -0.0140(6) 0.7921(11) 0.178(7) Uani 1.00 1 d .
F(9) F 0.222(3) 0.036(2) 0.7178(14) 0.43(2) Uani 1.00 1 d .
F(10) F 0.3446(10) 0.1837(9) 0.9840(5) 0.154(5) Uani 1.00 1 d .
F(11) F 0.5181(14) 0.1682(16) 0.9887(6) 0.241(10) Uani 1.00 1 d .
F(12) F 0.447(2) 0.2525(14) 0.9568(11) 0.271(14) Uani 1.00 1 d .
F(13) F 0.4044(15) 0.1665(10) 0.5231(5) 0.164(6) Uani 1.00 1 d .
F(14) F 0.2381(18) 0.1796(15) 0.5490(9) 0.243(11) Uani 1.00 1 d .
F(15) F 0.310(2) 0.0981(10) 0.5554(10) 0.227(11) Uani 1.00 1 d .
F(16) F 0.1683(15) 0.3067(19) 0.7188(13) 0.311(15) Uani 1.00 1 d .
F(17) F 0.2959(12) 0.3612(6) 0.7619(8) 0.138(5) Uani 1.00 1 d .
F(18) F 0.208(2) 0.2869(15) 0.8056(10) 0.242(12) Uani 1.00 1 d .
O(1) O 0.7690(6) 0.1657(4) 0.6899(3) 0.043(2) Uani 1.00 1 d .
O(2) O 0.7709(6) 0.1768(4) 0.8230(3) 0.043(2) Uani 1.00 1 d .
O(3) O 0.4290(7) 0.0989(4) 0.7608(4) 0.046(2) Uani 1.00 1 d .
O(4) O 0.5323(6) 0.1792(4) 0.8597(3) 0.039(2) Uani 1.00 1 d .
O(5) O 0.4750(7) 0.1655(4) 0.6491(3) 0.046(2) Uani 1.00 1 d .
O(6) O 0.4273(6) 0.2450(4) 0.7545(4) 0.039(2) Uani 1.00 1 d .
N(1) N 0.6244(8) 0.2755(5) 0.6694(5) 0.040(3) Uani 1.00 1 d .
N(2) N 0.6396(8) 0.2980(5) 0.7987(4) 0.037(2) Uani 1.00 1 d .
N(3) N 0.6222(9) 0.0533(6) 0.6821(5) 0.049(3) Uani 1.00 1 d .
N(4) N 0.6407(9) 0.0503(6) 0.8124(5) 0.052(3) Uani 1.00 1 d .
N(5) N 0.845(2) 0.0033(12) 1.0424(13) 0.173(11) Uani 1.00 1 d .
C(1) C 0.6268(11) 0.2693(8) 0.6066(6) 0.054(4) Uani 1.00 1 d .
C(2) C 0.6129(11) 0.3218(10) 0.5614(7) 0.069(5) Uani 1.00 1 d .
C(3) C 0.5956(12) 0.3851(9) 0.5807(9) 0.069(5) Uani 1.00 1 d .
C(4) C 0.5938(11) 0.3956(8) 0.6468(7) 0.058(4) Uani 1.00 1 d .
C(5) C 0.5780(14) 0.4644(9) 0.6734(11) 0.082(6) Uani 1.00 1 d .
C(6) C 0.5845(13) 0.4739(8) 0.7343(10) 0.072(6) Uani 1.00 1 d .
C(7) C 0.6048(11) 0.4199(7) 0.7820(8) 0.056(4) Uani 1.00 1 d .
C(8) C 0.6123(13) 0.4291(8) 0.8498(10) 0.069(5) Uani 1.00 1 d .
C(9) C 0.6387(12) 0.3735(8) 0.8899(8) 0.062(4) Uani 1.00 1 d .
C(10) C 0.6501(10) 0.3102(7) 0.8620(6) 0.050(4) Uani 1.00 1 d .
C(11) C 0.6193(10) 0.3538(6) 0.7595(8) 0.046(4) Uani 1.00 1 d .
C(12) C 0.6113(9) 0.3418(6) 0.6905(6) 0.041(3) Uani 1.00 1 d .
C(13) C 0.9437(10) 0.1636(8) 0.6410(6) 0.052(4) Uani 1.00 1 d .
C(14) C 0.8745(9) 0.1677(7) 0.7014(5) 0.038(3) Uani 1.00 1 d .
C(15) C 0.9342(9) 0.1708(7) 0.7601(5) 0.041(3) Uani 1.00 1 d .
C(16) C 0.8760(9) 0.1748(7) 0.8167(5) 0.035(2) Uani 1.00 1 d .
C(17) C 0.9455(11) 0.1755(9) 0.8818(6) 0.055(4) Uani 1.00 1 d .
C(18) C 0.6233(13) 0.0540(9) 0.6184(8) 0.069(5) Uani 1.00 1 d .
C(19) C 0.5998(13) -0.0061(9) 0.5804(8) 0.071(5) Uani 1.00 1 d .
C(20) C 0.5845(13) -0.0634(10) 0.6088(10) 0.069(6) Uani 1.00 1 d .
C(21) C 0.5899(12) -0.0683(6) 0.6732(8) 0.053(4) Uani 1.00 1 d .
C(22) C 0.5727(14) -0.1290(8) 0.7086(13) 0.081(6) Uani 1.00 1 d .
C(23) C 0.5835(14) -0.1312(7) 0.7737(11) 0.072(5) Uani 1.00 1 d .
C(24) C 0.6052(12) -0.0723(8) 0.8130(10) 0.064(5) Uani 1.00 1 d .
C(25) C 0.6165(14) -0.0715(11) 0.8784(11) 0.081(6) Uani 1.00 1 d .
C(26) C 0.6426(13) -0.0154(12) 0.9119(9) 0.081(6) Uani 1.00 1 d .
C(27) C 0.6539(11) 0.0471(7) 0.8762(6) 0.049(3) Uani 1.00 1 d .
C(28) C 0.6172(10) -0.0087(7) 0.7787(7) 0.047(4) Uani 1.00 1 d .
C(29) C 0.6069(10) -0.0057(7) 0.7088(7) 0.049(4) Uani 1.00 1 d .
C(30) C 0.2586(14) 0.0416(9) 0.7749(14) 0.097(7) Uani 1.00 1 d .
C(31) C 0.3567(15) 0.0898(9) 0.7899(19) 0.143(11) Uani 1.00 1 d .
C(32) C 0.355(2) 0.1199(18) 0.8631(11) 0.147(11) Uani 1.00 1 d .
C(33) C 0.4408(13) 0.1722(13) 0.8855(7) 0.093(6) Uani 1.00 1 d .
C(34) C 0.4357(18) 0.1858(10) 0.9538(8) 0.078(6) Uani 1.00 1 d .
C(35) C 0.3293(15) 0.1593(13) 0.5660(8) 0.085(6) Uani 1.00 1 d .
C(36) C 0.3745(17) 0.1647(19) 0.6325(9) 0.149(10) Uani 1.00 1 d .
C(37) C 0.2982(19) 0.2204(13) 0.6640(10) 0.107(8) Uani 1.00 1 d .
C(38) C 0.3404(16) 0.2554(8) 0.7230(10) 0.079(6) Uani 1.00 1 d .
C(39) C 0.249(2) 0.2971(14) 0.7559(17) 0.151(11) Uani 1.00 1 d .
C(40) C 0.817(2) 0.0558(13) 1.0547(10) 0.097(7) Uani 1.00 1 d .
C(41) C 0.781(2) 0.1201(16) 1.0783(18) 0.177(16) Uani 1.00 1 d .
H(1) H 0.6413 0.2252 0.5901 0.064 Uiso 1.00 1 c R
H(2) H 0.6135 0.3121 0.5163 0.083 Uiso 1.00 1 c R
H(3) H 0.5871 0.4219 0.5509 0.082 Uiso 1.00 1 c R
H(4) H 0.5631 0.5015 0.6445 0.097 Uiso 1.00 1 c R
H(5) H 0.5751 0.5190 0.7496 0.085 Uiso 1.00 1 c R
H(6) H 0.5992 0.4731 0.8671 0.082 Uiso 1.00 1 c R
H(7) H 0.6488 0.3797 0.9355 0.073 Uiso 1.00 1 c R
H(8) H 0.6655 0.2725 0.8901 0.059 Uiso 1.00 1 c R
H(9) H 1.0156 0.1708 0.7623 0.049 Uiso 1.00 1 c R
H(10) H 0.6409 0.0951 0.5970 0.083 Uiso 1.00 1 c R
H(11) H 0.5970 -0.0027 0.5344 0.085 Uiso 1.00 1 c R
H(12) H 0.5669 -0.1027 0.5835 0.082 Uiso 1.00 1 c R
H(13) H 0.5543 -0.1699 0.6858 0.098 Uiso 1.00 1 c R
H(14) H 0.5770 -0.1736 0.7952 0.086 Uiso 1.00 1 c R
H(15) H 0.6068 -0.1132 0.9007 0.097 Uiso 1.00 1 c R
H(16) H 0.6514 -0.0176 0.9580 0.096 Uiso 1.00 1 c R
H(17) H 0.6728 0.0873 0.9002 0.058 Uiso 1.00 1 c R
H(18) H 0.2997 0.1040 0.8916 0.176 Uiso 1.00 1 c R
H(19) H 0.2243 0.2305 0.6447 0.127 Uiso 1.00 1 c R
H(20) H 0.7377 0.1132 1.1153 0.212 Uiso 1.00 1 c R
H(21) H 0.7356 0.1431 1.0456 0.212 Uiso 1.00 1 c R
H(22) H 0.8469 0.1466 1.0903 0.212 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sm Sm -0.164 3.442
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Sm(1) O(2) 68.5(2) yes
O(1) Sm(1) O(3) 135.1(2) yes
O(1) Sm(1) O(4) 142.3(2) yes
O(1) Sm(1) O(5) 90.9(2) yes
O(1) Sm(1) O(6) 137.6(2) yes
O(1) Sm(1) N(1) 65.2(3) yes
O(1) Sm(1) N(2) 95.2(3) yes
O(1) Sm(1) N(3) 65.0(3) yes
O(1) Sm(1) N(4) 93.4(3) yes
O(2) Sm(1) O(3) 127.6(2) yes
O(2) Sm(1) O(4) 73.9(2) yes
O(2) Sm(1) O(5) 159.3(2) yes
O(2) Sm(1) O(6) 126.6(2) yes
O(2) Sm(1) N(1) 102.8(2) yes
O(2) Sm(1) N(2) 67.0(2) yes
O(2) Sm(1) N(3) 103.6(3) yes
O(2) Sm(1) N(4) 68.0(3) yes
O(3) Sm(1) O(4) 70.1(2) yes
O(3) Sm(1) O(5) 67.7(2) yes
O(3) Sm(1) O(6) 71.9(2) yes
O(3) Sm(1) N(1) 129.0(2) yes
O(3) Sm(1) N(2) 129.5(3) yes
O(3) Sm(1) N(3) 70.2(3) yes
O(3) Sm(1) N(4) 65.1(3) yes
O(4) Sm(1) O(5) 126.8(2) yes
O(4) Sm(1) O(6) 68.7(2) yes
O(4) Sm(1) N(1) 126.3(3) yes
O(4) Sm(1) N(2) 70.3(2) yes
O(4) Sm(1) N(3) 125.4(3) yes
O(4) Sm(1) N(4) 71.3(3) yes
O(5) Sm(1) O(6) 68.4(2) yes
O(5) Sm(1) N(1) 65.9(2) yes
O(5) Sm(1) N(2) 116.2(2) yes
O(5) Sm(1) N(3) 66.2(3) yes
O(5) Sm(1) N(4) 115.9(3) yes
O(6) Sm(1) N(1) 72.6(2) yes
O(6) Sm(1) N(2) 65.3(2) yes
O(6) Sm(1) N(3) 128.9(3) yes
O(6) Sm(1) N(4) 128.7(3) yes
N(1) Sm(1) N(2) 60.2(3) yes
N(1) Sm(1) N(3) 107.8(3) yes
N(1) Sm(1) N(4) 158.5(3) yes
N(2) Sm(1) N(3) 160.2(3) yes
N(2) Sm(1) N(4) 126.9(3) yes
N(3) Sm(1) N(4) 58.6(3) yes
Sm(1) O(1) C(14) 137.9(7) yes
Sm(1) O(2) C(16) 136.4(7) yes
Sm(1) O(3) C(31) 143.4(15) yes
Sm(1) O(4) C(33) 136.2(8) yes
Sm(1) O(5) C(36) 138.3(10) yes
Sm(1) O(6) C(38) 138.2(10) yes
Sm(1) N(1) C(1) 124.2(9) yes
Sm(1) N(1) C(12) 120.1(7) yes
C(1) N(1) C(12) 114.2(11) yes
Sm(1) N(2) C(10) 122.1(8) yes
Sm(1) N(2) C(11) 119.5(8) yes
C(10) N(2) C(11) 115.9(11) yes
Sm(1) N(3) C(18) 120.9(10) yes
Sm(1) N(3) C(29) 121.0(9) yes
C(18) N(3) C(29) 116.2(13) yes
Sm(1) N(4) C(27) 120.9(9) yes
Sm(1) N(4) C(28) 118.3(9) yes
C(27) N(4) C(28) 118.4(12) yes
N(1) C(1) C(2) 126.0(15) yes
C(1) C(2) C(3) 120.5(15) yes
C(2) C(3) C(4) 116.7(17) yes
C(3) C(4) C(5) 120.9(16) yes
C(3) C(4) C(12) 121.0(15) yes
C(5) C(4) C(12) 118.0(15) yes
C(4) C(5) C(6) 120.1(17) yes
C(5) C(6) C(7) 124.1(16) yes
C(6) C(7) C(8) 125.1(14) yes
C(6) C(7) C(11) 118.2(16) yes
C(8) C(7) C(11) 116.7(14) yes
C(7) C(8) C(9) 119.1(14) yes
C(8) C(9) C(10) 118.9(15) yes
N(2) C(10) C(9) 124.6(13) yes
N(2) C(11) C(7) 124.7(15) yes
N(2) C(11) C(12) 116.7(11) yes
C(7) C(11) C(12) 118.6(13) yes
N(1) C(12) C(4) 121.5(12) yes
N(1) C(12) C(11) 117.6(10) yes
C(4) C(12) C(11) 120.9(12) yes
F(1) C(13) F(2) 100.9(18) yes
F(1) C(13) F(3) 106.9(16) yes
F(1) C(13) C(14) 114.0(15) yes
F(2) C(13) F(3) 104.0(16) yes
F(2) C(13) C(14) 115.7(12) yes
F(3) C(13) C(14) 114.0(12) yes
O(1) C(14) C(13) 114.2(10) yes
O(1) C(14) C(15) 128.5(11) yes
C(13) C(14) C(15) 117.3(10) yes
C(14) C(15) C(16) 120.0(10) yes
O(2) C(16) C(15) 128.7(10) yes
O(2) C(16) C(17) 112.7(10) yes
C(15) C(16) C(17) 118.6(9) yes
F(4) C(17) F(5) 102.8(14) yes
F(4) C(17) F(6) 105.5(14) yes
F(4) C(17) C(16) 114.2(11) yes
F(5) C(17) F(6) 107.7(13) yes
F(5) C(17) C(16) 110.7(13) yes
F(6) C(17) C(16) 114.9(13) yes
N(3) C(18) C(19) 121.6(15) yes
C(18) C(19) C(20) 119.9(17) yes
C(19) C(20) C(21) 121.3(18) yes
C(20) C(21) C(22) 125.1(16) yes
C(20) C(21) C(29) 116.4(14) yes
C(22) C(21) C(29) 118.4(17) yes
C(21) C(22) C(23) 122.3(16) yes
C(22) C(23) C(24) 123.0(16) yes
C(23) C(24) C(25) 125.5(18) yes
C(23) C(24) C(28) 116.2(17) yes
C(25) C(24) C(28) 118.3(16) yes
C(24) C(25) C(26) 122(2) yes
C(25) C(26) C(27) 117.8(17) yes
N(4) C(27) C(26) 122.8(13) yes
N(4) C(28) C(24) 120.3(14) yes
N(4) C(28) C(29) 118.3(13) yes
C(24) C(28) C(29) 121.4(14) yes
N(3) C(29) C(21) 124.3(14) yes
N(3) C(29) C(28) 117.1(13) yes
C(21) C(29) C(28) 118.5(13) yes
F(7) C(30) F(8) 115(2) yes
F(7) C(30) F(9) 105(2) yes
F(7) C(30) C(31) 109(2) yes
F(8) C(30) F(9) 107(2) yes
F(8) C(30) C(31) 103.4(16) yes
F(9) C(30) C(31) 118(3) yes
O(3) C(31) C(30) 127(3) yes
O(3) C(31) C(32) 121(2) yes
C(30) C(31) C(32) 112(2) yes
C(31) C(32) C(33) 119.5(18) yes
O(4) C(33) C(32) 122.0(18) yes
O(4) C(33) C(34) 119.4(15) yes
C(32) C(33) C(34) 111.4(17) yes
F(10) C(34) F(11) 111.1(16) yes
F(10) C(34) F(12) 95(2) yes
F(10) C(34) C(33) 124.1(17) yes
F(11) C(34) F(12) 100(2) yes
F(11) C(34) C(33) 116.7(18) yes
F(12) C(34) C(33) 102.6(18) yes
F(13) C(35) F(14) 113.5(19) yes
F(13) C(35) F(15) 97(2) yes
F(13) C(35) C(36) 114.7(16) yes
F(14) C(35) F(15) 97(2) yes
F(14) C(35) C(36) 122(2) yes
F(15) C(35) C(36) 107(2) yes
O(5) C(36) C(35) 124.5(17) yes
O(5) C(36) C(37) 116(2) yes
C(35) C(36) C(37) 105.0(19) yes
C(36) C(37) C(38) 120.0(17) yes
O(6) C(38) C(37) 127.7(17) yes
O(6) C(38) C(39) 116.4(19) yes
C(37) C(38) C(39) 114.1(18) yes
F(16) C(39) F(17) 102(2) yes
F(16) C(39) F(18) 104(2) yes
F(16) C(39) C(38) 110(2) yes
F(17) C(39) F(18) 105(2) yes
F(17) C(39) C(38) 103.9(19) yes
F(18) C(39) C(38) 128(2) yes
N(5) C(40) C(41) 173(2) yes
N(1) C(1) H(1) 117.1(16) no
C(2) C(1) H(1) 116.8(16) no
C(1) C(2) H(2) 120(2) no
C(3) C(2) H(2) 120(2) no
C(2) C(3) H(3) 122(2) no
C(4) C(3) H(3) 121(2) no
C(4) C(5) H(4) 119(2) no
C(6) C(5) H(4) 120(2) no
C(5) C(6) H(5) 118(2) no
C(7) C(6) H(5) 118(2) no
C(7) C(8) H(6) 119(2) no
C(9) C(8) H(6) 122(2) no
C(8) C(9) H(7) 119.8(18) no
C(10) C(9) H(7) 121.3(18) no
N(2) C(10) H(8) 117.5(15) no
C(9) C(10) H(8) 118.0(16) no
C(14) C(15) H(9) 120.1(13) no
C(16) C(15) H(9) 119.9(12) no
N(3) C(18) H(10) 119.1(19) no
C(19) C(18) H(10) 119(2) no
C(18) C(19) H(11) 119(2) no
C(20) C(19) H(11) 121(2) no
C(19) C(20) H(12) 120(2) no
C(21) C(20) H(12) 119(2) no
C(21) C(22) H(13) 119(2) no
C(23) C(22) H(13) 118(2) no
C(22) C(23) H(14) 119(2) no
C(24) C(23) H(14) 118(2) no
C(24) C(25) H(15) 118(2) no
C(26) C(25) H(15) 120(2) no
C(25) C(26) H(16) 119(2) no
C(27) C(26) H(16) 123(2) no
N(4) C(27) H(17) 119.4(16) no
C(26) C(27) H(17) 117.8(16) no
C(31) C(32) H(18) 120(3) no
C(33) C(32) H(18) 120(2) no
C(36) C(37) H(19) 120(2) no
C(38) C(37) H(19) 120(2) no
C(40) C(41) H(20) 109.3 no
C(40) C(41) H(21) 110.1 no
C(40) C(41) H(22) 109.0 no
H(20) C(41) H(21) 109.5 no
H(20) C(41) H(22) 109.5 no
H(21) C(41) H(22) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sm(1) O(1) 2.437(7) yes
Sm(1) O(2) 2.458(7) yes
Sm(1) O(3) 2.444(8) yes
Sm(1) O(4) 2.422(7) yes
Sm(1) O(5) 2.460(7) yes
Sm(1) O(6) 2.454(7) yes
Sm(1) N(1) 2.671(10) yes
Sm(1) N(2) 2.712(10) yes
Sm(1) N(3) 2.745(11) yes
Sm(1) N(4) 2.741(11) yes
F(1) C(13) 1.21(2) yes
F(2) C(13) 1.23(2) yes
F(3) C(13) 1.24(2) yes
F(4) C(17) 1.306(16) yes
F(5) C(17) 1.31(2) yes
F(6) C(17) 1.26(2) yes
F(7) C(30) 1.22(2) yes
F(8) C(30) 1.23(2) yes
F(9) C(30) 1.23(4) yes
F(10) C(34) 1.27(2) yes
F(11) C(34) 1.22(2) yes
F(12) C(34) 1.32(3) yes
F(13) C(35) 1.29(2) yes
F(14) C(35) 1.17(2) yes
F(15) C(35) 1.24(3) yes
F(16) C(39) 1.19(3) yes
F(17) C(39) 1.38(3) yes
F(18) C(39) 1.17(4) yes
O(1) C(14) 1.242(13) yes
O(2) C(16) 1.244(13) yes
O(3) C(31) 1.08(3) yes
O(4) C(33) 1.231(17) yes
O(5) C(36) 1.20(2) yes
O(6) C(38) 1.19(2) yes
N(1) C(1) 1.303(17) yes
N(1) C(12) 1.385(16) yes
N(2) C(10) 1.327(17) yes
N(2) C(11) 1.374(17) yes
N(3) C(18) 1.32(2) yes
N(3) C(29) 1.302(19) yes
N(4) C(27) 1.318(18) yes
N(4) C(28) 1.371(19) yes
N(5) C(40) 1.12(3) yes
C(1) C(2) 1.39(2) yes
C(2) C(3) 1.33(2) yes
C(3) C(4) 1.38(2) yes
C(4) C(5) 1.48(2) yes
C(4) C(12) 1.40(2) yes
C(5) C(6) 1.27(3) yes
C(6) C(7) 1.46(2) yes
C(7) C(8) 1.41(2) yes
C(7) C(11) 1.394(19) yes
C(8) C(9) 1.40(2) yes
C(9) C(10) 1.38(2) yes
C(11) C(12) 1.44(2) yes
C(13) C(14) 1.529(18) yes
C(14) C(15) 1.362(15) yes
C(15) C(16) 1.389(16) yes
C(16) C(17) 1.527(17) yes
C(18) C(19) 1.43(2) yes
C(19) C(20) 1.29(2) yes
C(20) C(21) 1.33(2) yes
C(21) C(22) 1.42(2) yes
C(21) C(29) 1.44(2) yes
C(22) C(23) 1.34(3) yes
C(23) C(24) 1.43(2) yes
C(24) C(25) 1.35(3) yes
C(24) C(28) 1.45(2) yes
C(25) C(26) 1.33(3) yes
C(26) C(27) 1.44(2) yes
C(28) C(29) 1.44(2) yes
C(30) C(31) 1.51(2) yes
C(31) C(32) 1.62(4) yes
C(32) C(33) 1.49(3) yes
C(33) C(34) 1.44(2) yes
C(35) C(36) 1.44(2) yes
C(36) C(37) 1.58(3) yes
C(37) C(38) 1.46(2) yes
C(38) C(39) 1.54(3) yes
C(40) C(41) 1.43(4) yes
C(1) H(1) 0.95(2) no
C(2) H(2) 0.95(2) no
C(3) H(3) 0.95(2) no
C(5) H(4) 0.95(2) no
C(6) H(5) 0.95(2) no
C(8) H(6) 0.95(2) no
C(9) H(7) 0.95(2) no
C(10) H(8) 0.950(19) no
C(15) H(9) 0.950(15) no
C(18) H(10) 0.95(2) no
C(19) H(11) 0.95(2) no
C(20) H(12) 0.95(2) no
C(22) H(13) 0.95(2) no
C(23) H(14) 0.95(2) no
C(25) H(15) 0.95(3) no
C(26) H(16) 0.95(2) no
C(27) H(17) 0.950(19) no
C(32) H(18) 0.95(3) no
C(37) H(19) 0.95(3) no
C(41) H(20) 0.950 no
C(41) H(21) 0.950 no
C(41) H(22) 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) F(11) 3.58(2) 4_554
F(1) F(12) 3.42(2) 4_554
F(1) F(16) 3.44(3) 1_655
F(2) F(9) 3.18(4) 1_655
F(2) F(14) 3.32(2) 1_655
F(2) C(37) 3.47(2) 1_655
F(4) F(7) 3.14(2) 1_655
F(4) F(18) 3.19(3) 1_655
F(5) F(13) 3.04(2) 4_555
F(6) C(40) 3.46(2) .
F(7) F(4) 3.14(2) 1_455
F(7) N(5) 3.44(3) 3_657
F(7) C(5) 3.58(2) 2_546
F(7) C(6) 3.54(2) 2_546
F(8) F(16) 3.55(4) 2_546
F(8) F(17) 2.88(2) 2_546
F(8) C(41) 3.56(4) 3_657
F(9) F(2) 3.18(4) 1_455
F(9) F(17) 3.47(4) 2_546
F(10) C(2) 3.226(18) 4_455
F(11) F(1) 3.58(2) 4_455
F(12) F(1) 3.42(2) 4_455
F(13) F(5) 3.04(2) 4_454
F(13) C(20) 3.40(2) 3_656
F(14) F(2) 3.32(2) 1_455
F(14) C(9) 3.57(2) 4_454
F(15) C(19) 3.55(2) 3_656
F(16) F(1) 3.44(3) 1_455
F(16) F(8) 3.55(4) 2_556
F(16) C(22) 3.50(3) 2_556
F(16) C(23) 3.20(2) 2_556
F(16) C(41) 3.56(4) 4_454
F(17) F(8) 2.88(2) 2_556
F(17) F(9) 3.47(4) 2_556
F(18) F(4) 3.19(3) 1_455
N(5) F(7) 3.44(3) 3_657
N(5) C(3) 3.54(3) 2_646
N(5) C(26) 3.50(3) .
C(2) F(10) 3.226(18) 4_554
C(3) N(5) 3.54(3) 2_656
C(3) C(25) 3.53(2) 2_656
C(3) C(40) 3.47(2) 4_454
C(4) C(25) 3.52(2) 2_656
C(5) F(7) 3.58(2) 2_556
C(6) F(7) 3.54(2) 2_556
C(6) C(28) 3.53(2) 2_656
C(8) C(21) 3.54(2) 2_656
C(9) F(14) 3.57(2) 4_555
C(9) C(20) 3.47(2) 2_656
C(11) C(23) 3.59(2) 2_656
C(19) F(15) 3.55(2) 3_656
C(20) F(13) 3.40(2) 3_656
C(20) C(9) 3.47(2) 2_646
C(21) C(8) 3.54(2) 2_646
C(22) F(16) 3.50(3) 2_546
C(23) F(16) 3.20(2) 2_546
C(23) C(11) 3.59(2) 2_646
C(25) C(3) 3.53(2) 2_646
C(25) C(4) 3.52(2) 2_646
C(26) N(5) 3.50(3) .
C(28) C(6) 3.53(2) 2_646
C(37) F(2) 3.47(2) 1_455
C(37) C(41) 3.60(4) 4_454
C(40) F(6) 3.46(2) .
C(40) C(3) 3.47(2) 4_555
C(41) F(8) 3.56(4) 3_657
C(41) F(16) 3.56(4) 4_555
C(41) C(37) 3.60(4) 4_555
F(1) H(14) 2.82(2) 2_656
F(1) H(15) 3.45(2) 2_656
F(1) H(19) 2.97(3) 1_655
F(2) H(5) 3.42(2) 2_646
F(2) H(6) 3.57(2) 2_646
F(2) H(19) 2.88(3) 1_655
F(3) H(6) 3.24(2) 2_646
F(4) H(2) 2.919(18) 4_555
F(4) H(13) 3.47(2) 2_656
F(4) H(18) 3.20(2) 1_655
F(5) H(2) 3.075(19) 4_555
F(5) H(12) 3.27(2) 2_656
F(5) H(13) 2.86(2) 2_656
F(6) H(2) 3.12(2) 4_555
F(6) H(3) 3.35(2) 4_555
F(6) H(4) 2.76(2) 2_646
F(6) H(21) 3.588 .
F(7) H(4) 3.27(2) 2_546
F(7) H(5) 3.19(2) 2_546
F(7) H(9) 2.96(2) 1_455
F(8) H(20) 2.779 3_657
F(9) H(5) 3.59(4) 2_546
F(10) H(2) 2.821(18) 4_455
F(10) H(15) 2.78(2) 3_657
F(10) H(16) 3.48(2) 3_657
F(11) H(15) 2.98(2) 3_657
F(11) H(21) 2.781 .
F(13) H(7) 3.52(2) 4_454
F(13) H(11) 3.43(2) 3_656
F(13) H(12) 2.57(2) 3_656
F(14) H(7) 2.76(2) 4_454
F(14) H(8) 3.47(2) 4_454
F(14) H(21) 3.484 4_454
F(15) H(7) 3.05(2) 4_454
F(15) H(11) 2.90(2) 3_656
F(15) H(12) 3.29(3) 3_656
F(16) H(9) 3.36(3) 1_455
F(16) H(13) 3.39(3) 2_556
F(16) H(14) 2.89(2) 2_556
F(16) H(20) 2.812 4_454
F(16) H(22) 3.591 4_454
F(17) H(20) 3.101 4_454
F(18) H(9) 3.29(3) 1_455
F(18) H(13) 3.20(3) 2_556
O(1) H(5) 3.596(18) 2_646
N(5) H(3) 2.66(3) 2_646
N(5) H(3) 3.18(2) 4_555
N(5) H(4) 3.21(3) 4_555
N(5) H(16) 2.81(3) .
N(5) H(18) 3.08(4) 3_657
C(2) H(15) 3.56(2) 2_656
C(2) H(22) 3.261 4_454
C(3) H(15) 3.48(2) 2_656
C(3) H(22) 2.991 4_454
C(4) H(22) 3.158 4_454
C(9) H(12) 3.48(2) 2_656
C(13) H(14) 3.47(2) 2_656
C(13) H(19) 3.53(2) 1_655
C(14) H(5) 3.14(2) 2_646
C(14) H(14) 3.17(2) 2_656
C(15) H(5) 2.99(2) 2_646
C(15) H(13) 3.32(2) 2_656
C(15) H(14) 3.26(2) 2_656
C(16) H(4) 3.56(2) 2_646
C(16) H(5) 3.42(2) 2_646
C(16) H(13) 3.16(2) 2_656
C(17) H(2) 3.311(19) 4_555
C(17) H(4) 3.46(2) 2_646
C(17) H(13) 3.34(2) 2_656
C(19) H(11) 3.21(2) 3_656
C(20) H(7) 3.49(2) 2_646
C(26) H(3) 3.43(2) 2_646
C(27) H(4) 3.48(2) 2_646
C(34) H(15) 3.38(2) 3_657
C(35) H(7) 3.41(2) 4_454
C(35) H(12) 3.56(2) 3_656
C(37) H(20) 3.482 4_454
C(37) H(22) 3.095 4_454
C(38) H(20) 3.570 4_454
C(38) H(22) 3.353 4_454
C(39) H(20) 3.390 4_454
C(40) H(3) 3.20(2) 4_555
C(40) H(4) 3.51(2) 4_555
C(40) H(16) 3.06(2) .
C(40) H(17) 3.57(2) .
C(41) H(19) 3.32(4) 4_555
H(2) F(4) 2.919(18) 4_454
H(2) F(5) 3.075(19) 4_454
H(2) F(6) 3.12(2) 4_454
H(2) F(10) 2.821(18) 4_554
H(2) C(17) 3.311(19) 4_454
H(3) F(6) 3.35(2) 4_454
H(3) N(5) 2.66(3) 2_656
H(3) N(5) 3.18(2) 4_454
H(3) C(26) 3.43(2) 2_656
H(3) C(40) 3.20(2) 4_454
H(3) H(16) 3.29(2) 2_656
H(3) H(22) 3.260 4_454
H(4) F(6) 2.76(2) 2_656
H(4) F(7) 3.27(2) 2_556
H(4) N(5) 3.21(3) 4_454
H(4) C(16) 3.56(2) 2_656
H(4) C(17) 3.46(2) 2_656
H(4) C(27) 3.48(2) 2_656
H(4) C(40) 3.51(2) 4_454
H(5) F(2) 3.42(2) 2_656
H(5) F(7) 3.19(2) 2_556
H(5) F(9) 3.59(4) 2_556
H(5) O(1) 3.596(18) 2_656
H(5) C(14) 3.14(2) 2_656
H(5) C(15) 2.99(2) 2_656
H(5) C(16) 3.42(2) 2_656
H(5) H(9) 3.17(2) 2_656
H(6) F(2) 3.57(2) 2_656
H(6) F(3) 3.24(2) 2_656
H(7) F(13) 3.52(2) 4_555
H(7) F(14) 2.76(2) 4_555
H(7) F(15) 3.05(2) 4_555
H(7) C(20) 3.49(2) 2_656
H(7) C(35) 3.41(2) 4_555
H(7) H(12) 3.39(2) 2_656
H(8) F(14) 3.47(2) 4_555
H(9) F(7) 2.96(2) 1_655
H(9) F(16) 3.36(3) 1_655
H(9) F(18) 3.29(3) 1_655
H(9) H(5) 3.17(2) 2_646
H(9) H(13) 3.43(2) 2_656
H(9) H(14) 3.43(2) 2_656
H(11) F(13) 3.43(2) 3_656
H(11) F(15) 2.90(2) 3_656
H(11) C(19) 3.21(2) 3_656
H(11) H(11) 2.61(2) 3_656
H(12) F(5) 3.27(2) 2_646
H(12) F(13) 2.57(2) 3_656
H(12) F(15) 3.29(3) 3_656
H(12) C(9) 3.48(2) 2_646
H(12) C(35) 3.56(2) 3_656
H(12) H(7) 3.39(2) 2_646
H(13) F(4) 3.47(2) 2_646
H(13) F(5) 2.86(2) 2_646
H(13) F(16) 3.39(3) 2_546
H(13) F(18) 3.20(3) 2_546
H(13) C(15) 3.32(2) 2_646
H(13) C(16) 3.16(2) 2_646
H(13) C(17) 3.34(2) 2_646
H(13) H(9) 3.43(2) 2_646
H(14) F(1) 2.82(2) 2_646
H(14) F(16) 2.89(2) 2_546
H(14) C(13) 3.47(2) 2_646
H(14) C(14) 3.17(2) 2_646
H(14) C(15) 3.26(2) 2_646
H(14) H(9) 3.43(2) 2_646
H(15) F(1) 3.45(2) 2_646
H(15) F(10) 2.78(2) 3_657
H(15) F(11) 2.98(2) 3_657
H(15) C(2) 3.56(2) 2_646
H(15) C(3) 3.48(2) 2_646
H(15) C(34) 3.38(2) 3_657
H(16) F(10) 3.48(2) 3_657
H(16) N(5) 2.81(3) .
H(16) C(40) 3.06(2) .
H(16) H(3) 3.29(2) 2_646
H(16) H(18) 3.55(3) 3_657
H(17) C(40) 3.57(2) .
H(17) H(21) 3.238 .
H(18) F(4) 3.20(2) 1_455
H(18) N(5) 3.08(4) 3_657
H(18) H(16) 3.55(3) 3_657
H(19) F(1) 2.97(3) 1_455
H(19) F(2) 2.88(3) 1_455
H(19) C(13) 3.53(2) 1_455
H(19) C(41) 3.32(4) 4_454
H(19) H(20) 3.137 4_454
H(19) H(21) 3.224 4_454
H(19) H(22) 3.056 4_454
H(20) F(8) 2.779 3_657
H(20) F(16) 2.812 4_555
H(20) F(17) 3.101 4_555
H(20) C(37) 3.482 4_555
H(20) C(38) 3.570 4_555
H(20) C(39) 3.390 4_555
H(20) H(19) 3.137 4_555
H(21) F(6) 3.588 .
H(21) F(11) 2.781 .
H(21) F(14) 3.484 4_555
H(21) H(17) 3.238 .
H(21) H(19) 3.224 4_555
H(22) F(16) 3.591 4_555
H(22) C(2) 3.261 4_555
H(22) C(3) 2.991 4_555
H(22) C(4) 3.158 4_555
H(22) C(37) 3.095 4_555
H(22) C(38) 3.353 4_555
H(22) H(3) 3.260 4_555
H(22) H(19) 3.056 4_555
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
O(1) Sm(1) O(2) C(16) -1.2(12)
O(2) Sm(1) O(1) C(14) -2.1(12)
O(1) Sm(1) O(3) C(31) 165(2)
O(3) Sm(1) O(1) C(14) -124.3(12)
O(1) Sm(1) O(4) C(33) -167.1(18)
O(4) Sm(1) O(1) C(14) -3.5(15)
O(1) Sm(1) O(5) C(36) 179.2(14)
O(5) Sm(1) O(1) C(14) 177.2(13)
O(1) Sm(1) O(6) C(38) 74.8(16)
O(6) Sm(1) O(1) C(14) 119.1(12)
O(1) Sm(1) N(1) C(1) 62.5(9)
O(1) Sm(1) N(1) C(12) -132.2(8)
N(1) Sm(1) O(1) C(14) 114.4(13)
O(1) Sm(1) N(2) C(10) -121.0(9)
O(1) Sm(1) N(2) C(11) 77.4(8)
N(2) Sm(1) O(1) C(14) 60.7(13)
O(1) Sm(1) N(3) C(18) -63.0(10)
O(1) Sm(1) N(3) C(29) 133.1(10)
N(3) Sm(1) O(1) C(14) -119.7(13)
O(1) Sm(1) N(4) C(27) 120.0(10)
O(1) Sm(1) N(4) C(28) -78.1(9)
N(4) Sm(1) O(1) C(14) -66.8(13)
O(2) Sm(1) O(3) C(31) 68(2)
O(3) Sm(1) O(2) C(16) 129.9(12)
O(2) Sm(1) O(4) C(33) -168.5(19)
O(4) Sm(1) O(2) C(16) 177.9(12)
O(2) Sm(1) O(5) C(36) -179(2)
O(5) Sm(1) O(2) C(16) -3.4(17)
O(2) Sm(1) O(6) C(38) 172.6(15)
O(6) Sm(1) O(2) C(16) -135.4(12)
O(2) Sm(1) N(1) C(1) 121.2(9)
O(2) Sm(1) N(1) C(12) -73.5(8)
N(1) Sm(1) O(2) C(16) -57.7(12)
O(2) Sm(1) N(2) C(10) -57.1(9)
O(2) Sm(1) N(2) C(11) 141.3(9)
N(2) Sm(1) O(2) C(16) -107.1(12)
O(2) Sm(1) N(3) C(18) -121.0(10)
O(2) Sm(1) N(3) C(29) 75.1(10)
N(3) Sm(1) O(2) C(16) 54.5(12)
O(2) Sm(1) N(4) C(27) 54.8(9)
O(2) Sm(1) N(4) C(28) -143.2(10)
N(4) Sm(1) O(2) C(16) 102.0(12)
O(3) Sm(1) O(4) C(33) -27.2(18)
O(4) Sm(1) O(3) C(31) 19(2)
O(3) Sm(1) O(5) C(36) 40(2)
O(5) Sm(1) O(3) C(31) -128(2)
O(3) Sm(1) O(6) C(38) -63.6(15)
O(6) Sm(1) O(3) C(31) -54(2)
O(3) Sm(1) N(1) C(1) -66.5(10)
O(3) Sm(1) N(1) C(12) 98.8(8)
N(1) Sm(1) O(3) C(31) -102(2)
O(3) Sm(1) N(2) C(10) 63.6(10)
O(3) Sm(1) N(2) C(11) -98.0(9)
N(2) Sm(1) O(3) C(31) -21(2)
O(3) Sm(1) N(3) C(18) 113.5(11)
O(3) Sm(1) N(3) C(29) -50.3(9)
N(3) Sm(1) O(3) C(31) 161(2)
O(3) Sm(1) N(4) C(27) -101.0(10)
O(3) Sm(1) N(4) C(28) 60.9(9)
N(4) Sm(1) O(3) C(31) 97(2)
O(4) Sm(1) O(5) C(36) -0(2)
O(5) Sm(1) O(4) C(33) 12.1(19)
O(4) Sm(1) O(6) C(38) -138.7(16)
O(6) Sm(1) O(4) C(33) 50.4(18)
O(4) Sm(1) N(1) C(1) -159.5(9)
O(4) Sm(1) N(1) C(12) 5.8(9)
N(1) Sm(1) O(4) C(33) 97.2(19)
O(4) Sm(1) N(2) C(10) 23.2(8)
O(4) Sm(1) N(2) C(11) -138.4(9)
N(2) Sm(1) O(4) C(33) 120.7(19)
O(4) Sm(1) N(3) C(18) 159.2(10)
O(4) Sm(1) N(3) C(29) -4.6(11)
N(3) Sm(1) O(4) C(33) -73.0(19)
O(4) Sm(1) N(4) C(27) -24.8(9)
O(4) Sm(1) N(4) C(28) 137.1(10)
N(4) Sm(1) O(4) C(33) -96.8(19)
O(5) Sm(1) O(6) C(38) 9.0(15)
O(6) Sm(1) O(5) C(36) -39(2)
O(5) Sm(1) N(1) C(1) -40.5(9)
O(5) Sm(1) N(1) C(12) 124.8(8)
N(1) Sm(1) O(5) C(36) -119(2)
O(5) Sm(1) N(2) C(10) 145.4(8)
O(5) Sm(1) N(2) C(11) -16.2(9)
N(2) Sm(1) O(5) C(36) -85(2)
O(5) Sm(1) N(3) C(18) 39.9(10)
O(5) Sm(1) N(3) C(29) -123.9(10)
N(3) Sm(1) O(5) C(36) 117(2)
O(5) Sm(1) N(4) C(27) -147.4(9)
O(5) Sm(1) N(4) C(28) 14.5(10)
N(4) Sm(1) O(5) C(36) 85(2)
O(6) Sm(1) N(1) C(1) -114.1(10)
O(6) Sm(1) N(1) C(12) 51.2(8)
N(1) Sm(1) O(6) C(38) 79.3(16)
O(6) Sm(1) N(2) C(10) 98.2(9)
O(6) Sm(1) N(2) C(11) -63.4(8)
N(2) Sm(1) O(6) C(38) 143.9(16)
O(6) Sm(1) N(3) C(18) 69.2(11)
O(6) Sm(1) N(3) C(29) -94.7(10)
N(3) Sm(1) O(6) C(38) -19.8(17)
O(6) Sm(1) N(4) C(27) -65.2(11)
O(6) Sm(1) N(4) C(28) 96.7(9)
N(4) Sm(1) O(6) C(38) -97.6(16)
N(1) Sm(1) N(2) C(10) -178.5(10)
N(1) Sm(1) N(2) C(11) 19.9(8)
N(2) Sm(1) N(1) C(1) 174.9(11)
N(2) Sm(1) N(1) C(12) -19.8(7)
N(1) Sm(1) N(3) C(18) -12.5(11)
N(1) Sm(1) N(3) C(29) -176.3(9)
N(3) Sm(1) N(1) C(1) 12.1(10)
N(3) Sm(1) N(1) C(12) 177.4(8)
N(1) Sm(1) N(4) C(27) 123.0(11)
N(1) Sm(1) N(4) C(28) -75.0(13)
N(4) Sm(1) N(1) C(1) 59.2(14)
N(4) Sm(1) N(1) C(12) -135.5(9)
N(2) Sm(1) N(3) C(18) -61.8(15)
N(2) Sm(1) N(3) C(29) 134.3(10)
N(3) Sm(1) N(2) C(10) -122.1(11)
N(3) Sm(1) N(2) C(11) 76.3(13)
N(2) Sm(1) N(4) C(27) 20.9(11)
N(2) Sm(1) N(4) C(28) -177.2(8)
N(4) Sm(1) N(2) C(10) -22.8(10)
N(4) Sm(1) N(2) C(11) 175.6(8)
N(3) Sm(1) N(4) C(27) 177.8(11)
N(3) Sm(1) N(4) C(28) -20.3(8)
N(4) Sm(1) N(3) C(18) -174.2(12)
N(4) Sm(1) N(3) C(29) 22.0(9)
Sm(1) O(1) C(14) C(13) -178.0(9)
Sm(1) O(1) C(14) C(15) 4(2)
Sm(1) O(2) C(16) C(15) 3(2)
Sm(1) O(2) C(16) C(17) -176.1(9)
Sm(1) O(3) C(31) C(30) 172.0(12)
Sm(1) O(3) C(31) C(32) -18(3)
Sm(1) O(4) C(33) C(32) 37(3)
Sm(1) O(4) C(33) C(34) -175.8(11)
Sm(1) O(5) C(36) C(35) -178.7(16)
Sm(1) O(5) C(36) C(37) 48(3)
Sm(1) O(6) C(38) C(37) 3(3)
Sm(1) O(6) C(38) C(39) 166.8(13)
Sm(1) N(1) C(1) C(2) 163.2(10)
Sm(1) N(1) C(12) C(4) -162.1(9)
Sm(1) N(1) C(12) C(11) 19.4(13)
C(1) N(1) C(12) C(4) 4.6(16)
C(1) N(1) C(12) C(11) -173.9(11)
C(12) N(1) C(1) C(2) -2.9(18)
Sm(1) N(2) C(10) C(9) -160.3(10)
Sm(1) N(2) C(11) C(7) 160.0(9)
Sm(1) N(2) C(11) C(12) -19.2(13)
C(10) N(2) C(11) C(7) -2.7(17)
C(10) N(2) C(11) C(12) 178.1(10)
C(11) N(2) C(10) C(9) 2.0(18)
Sm(1) N(3) C(18) C(19) -159.7(11)
Sm(1) N(3) C(29) C(21) 163.5(10)
Sm(1) N(3) C(29) C(28) -21.7(15)
C(18) N(3) C(29) C(21) -1.0(18)
C(18) N(3) C(29) C(28) 173.8(12)
C(29) N(3) C(18) C(19) 5(2)
Sm(1) N(4) C(27) C(26) 160.7(10)
Sm(1) N(4) C(28) C(24) -161.2(9)
Sm(1) N(4) C(28) C(29) 19.9(15)
C(27) N(4) C(28) C(24) 1.2(18)
C(27) N(4) C(28) C(29) -177.7(11)
C(28) N(4) C(27) C(26) -1(2)
N(1) C(1) C(2) C(3) 0.2(18)
C(1) C(2) C(3) C(4) 0.8(16)
C(2) C(3) C(4) C(5) 178.5(13)
C(2) C(3) C(4) C(12) 1.0(18)
C(3) C(4) C(5) C(6) -175.1(15)
C(3) C(4) C(12) N(1) -3.9(19)
C(3) C(4) C(12) C(11) 174.6(12)
C(5) C(4) C(12) N(1) 178.6(12)
C(5) C(4) C(12) C(11) -3.0(18)
C(12) C(4) C(5) C(6) 2(2)
C(4) C(5) C(6) C(7) -1(2)
C(5) C(6) C(7) C(8) -180.0(15)
C(5) C(6) C(7) C(11) 0.7(18)
C(6) C(7) C(8) C(9) -176.3(13)
C(6) C(7) C(11) N(2) 179.6(9)
C(6) C(7) C(11) C(12) -1.2(18)
C(8) C(7) C(11) N(2) 0.3(15)
C(8) C(7) C(11) C(12) 179.4(10)
C(11) C(7) C(8) C(9) 3(2)
C(7) C(8) C(9) C(10) -4(2)
C(8) C(9) C(10) N(2) 1(2)
N(2) C(11) C(12) N(1) 0.1(13)
N(2) C(11) C(12) C(4) -178.3(11)
C(7) C(11) C(12) N(1) -179.1(11)
C(7) C(11) C(12) C(4) 2.4(17)
F(1) C(13) C(14) O(1) 95.6(17)
F(1) C(13) C(14) C(15) -86.3(18)
F(2) C(13) C(14) O(1) -148.1(17)
F(2) C(13) C(14) C(15) 30(2)
F(3) C(13) C(14) O(1) -28(2)
F(3) C(13) C(14) C(15) 150.6(17)
O(1) C(14) C(15) C(16) -2(2)
C(13) C(14) C(15) C(16) 179.8(10)
C(14) C(15) C(16) O(2) -0.9(17)
C(14) C(15) C(16) C(17) 177.7(13)
O(2) C(16) C(17) F(4) -175.5(15)
O(2) C(16) C(17) F(5) -60.0(17)
O(2) C(16) C(17) F(6) 62.3(18)
C(15) C(16) C(17) F(4) 6(2)
C(15) C(16) C(17) F(5) 121.1(14)
C(15) C(16) C(17) F(6) -116.5(15)
N(3) C(18) C(19) C(20) -5(2)
C(18) C(19) C(20) C(21) -0(2)
C(19) C(20) C(21) C(22) 179.1(16)
C(19) C(20) C(21) C(29) 4(2)
C(20) C(21) C(22) C(23) 177.5(16)
C(20) C(21) C(29) N(3) -3(2)
C(20) C(21) C(29) C(28) -178.0(13)
C(22) C(21) C(29) N(3) -179.1(13)
C(22) C(21) C(29) C(28) 6.2(19)
C(29) C(21) C(22) C(23) -7(2)
C(21) C(22) C(23) C(24) 4(2)
C(22) C(23) C(24) C(25) 179.8(14)
C(22) C(23) C(24) C(28) -1(2)
C(23) C(24) C(25) C(26) 176.4(16)
C(23) C(24) C(28) N(4) -178.5(12)
C(23) C(24) C(28) C(29) 0.3(15)
C(25) C(24) C(28) N(4) 0.7(16)
C(25) C(24) C(28) C(29) 179.6(10)
C(28) C(24) C(25) C(26) -3(2)
C(24) C(25) C(26) C(27) 3(2)
C(25) C(26) C(27) N(4) -0.8(19)
N(4) C(28) C(29) N(3) 0.8(14)
N(4) C(28) C(29) C(21) 175.9(11)
C(24) C(28) C(29) N(3) -178.1(12)
C(24) C(28) C(29) C(21) -3.0(18)
F(7) C(30) C(31) O(3) -156(2)
F(7) C(30) C(31) C(32) 33(2)
F(8) C(30) C(31) O(3) 81(3)
F(8) C(30) C(31) C(32) -90(2)
F(9) C(30) C(31) O(3) -37(3)
F(9) C(30) C(31) C(32) 152(2)
O(3) C(31) C(32) C(33) 13(3)
C(30) C(31) C(32) C(33) -176(2)
C(31) C(32) C(33) O(4) -22(3)
C(31) C(32) C(33) C(34) -172(2)
O(4) C(33) C(34) F(10) 176(2)
O(4) C(33) C(34) F(11) -38(3)
O(4) C(33) C(34) F(12) 70(2)
C(32) C(33) C(34) F(10) -33(3)
C(32) C(33) C(34) F(11) 113(2)
C(32) C(33) C(34) F(12) -139(2)
F(13) C(35) C(36) O(5) -11(4)
F(13) C(35) C(36) C(37) 126(2)
F(14) C(35) C(36) O(5) -155(3)
F(14) C(35) C(36) C(37) -18(3)
F(15) C(35) C(36) O(5) 95(3)
F(15) C(35) C(36) C(37) -128(2)
O(5) C(36) C(37) C(38) -18(3)
C(35) C(36) C(37) C(38) -160(2)
C(36) C(37) C(38) O(6) -4(3)
C(36) C(37) C(38) C(39) -168(2)
O(6) C(38) C(39) F(16) 177(2)
O(6) C(38) C(39) F(17) 68(2)
O(6) C(38) C(39) F(18) -54(3)
C(37) C(38) C(39) F(16) -17(3)
C(37) C(38) C(39) F(17) -126(2)
C(37) C(38) C(39) F(18) 111(3)
