#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033922.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_7033922
loop_
_publ_author_name
'Wang, Xiufeng'
'Li, Yungai'
'Hu, Peng'
'Wang, Juanjuan'
'Li, Licun'
_publ_section_title
;
 Slow magnetic relaxation and field-induced metamagnetism in nitronyl
 nitroxide-Dy(iii) magnetic chains.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4560
_journal_page_last               4567
_journal_paper_doi               10.1039/c4dt01878h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C30 H24 F18 N2 O10 Sm'
_chemical_formula_weight         1064.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-20 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.450(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.223(4)
_cell_length_b                   16.599(3)
_cell_length_c                   23.438(5)
_cell_measurement_reflns_used    24102
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.6
_cell_volume                     7672(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from 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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62463
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4175
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         13533
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                12441
_reflns_number_total             13533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01878h2.cif
_cod_data_source_block           Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033922--7033925.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7033922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sm1 Sm 0.491992(11) 0.131430(14) 0.262325(11) 0.02070(10) Uani 1 1 d .
Sm2 Sm -0.011803(11) 0.324291(14) 0.252103(10) 0.01923(10) Uani 1 1 d .
O1 O 0.25555(18) 0.3855(2) 0.21120(19) 0.0445(9) Uani 1 1 d .
O2 O 0.40044(17) 0.3448(2) 0.10985(16) 0.0363(8) Uani 1 1 d .
O3 O 0.55598(17) 0.50053(19) 0.25519(17) 0.0345(8) Uani 1 1 d .
O4 O 0.50614(16) 0.23494(18) 0.19682(15) 0.0288(7) Uani 1 1 d .
O5 O 0.48754(16) 0.08132(18) 0.16286(15) 0.0272(7) Uani 1 1 d .
O6 O 0.37795(16) 0.14240(19) 0.18091(15) 0.0283(7) Uani 1 1 d .
O7 O 0.55381(16) 0.23775(18) 0.33536(15) 0.0281(7) Uani 1 1 d .
O8 O 0.42473(16) 0.18309(19) 0.30967(16) 0.0298(8) Uani 1 1 d .
O9 O 0.60744(14) 0.09352(18) 0.30277(14) 0.0227(7) Uani 1 1 d .
O10 O 0.52721(16) 0.0665(2) 0.36497(16) 0.0293(7) Uani 1 1 d .
O11 O 0.24576(17) 0.5640(2) 0.29581(18) 0.0414(9) Uani 1 1 d .
O12 O 0.09090(17) 0.6043(2) 0.38666(15) 0.0354(8) Uani 1 1 d .
O13 O -0.01112(16) 0.71550(17) 0.30352(15) 0.0268(7) Uani 1 1 d .
O14 O -0.06175(16) 0.45604(17) 0.22652(15) 0.0285(7) Uani 1 1 d .
O15 O -0.00952(16) 0.37109(18) 0.15549(15) 0.0258(7) Uani 1 1 d .
O16 O -0.12220(15) 0.30882(18) 0.16596(14) 0.0267(7) Uani 1 1 d .
O17 O 0.10430(15) 0.36429(18) 0.30163(14) 0.0238(7) Uani 1 1 d .
O18 O 0.01161(15) 0.39502(19) 0.34975(14) 0.0242(7) Uani 1 1 d .
O19 O 0.04979(15) 0.22338(17) 0.33332(14) 0.0248(7) Uani 1 1 d .
O20 O -0.08410(15) 0.2737(2) 0.29426(15) 0.0296(7) Uani 1 1 d .
N1 N 0.55842(19) 0.4296(2) 0.23396(19) 0.0250(8) Uani 1 1 d .
N2 N 0.53560(19) 0.3041(2) 0.20738(18) 0.0234(8) Uani 1 1 d .
N3 N -0.04163(19) 0.6470(2) 0.28643(18) 0.0229(8) Uani 1 1 d .
N4 N -0.06561(19) 0.5249(2) 0.24994(18) 0.0244(8) Uani 1 1 d .
F34 F -0.26229(19) 0.3430(3) 0.01884(18) 0.0929(16) Uani 1 1 d .
F14 F 0.3883(2) 0.2727(3) 0.4230(2) 0.1066(19) Uani 1 1 d .
F15 F 0.3753(3) 0.1490(3) 0.4005(3) 0.119(2) Uani 1 1 d .
F13 F 0.32239(19) 0.2323(3) 0.3304(2) 0.0916(15) Uani 1 1 d .
F16 F 0.60452(15) 0.39276(18) 0.39877(15) 0.0457(8) Uani 1 1 d .
F17 F 0.61813(18) 0.3311(2) 0.48527(15) 0.0553(9) Uani 1 1 d .
F1 F 0.73109(14) 0.07361(19) 0.31380(14) 0.0413(7) Uani 1 1 d .
F2 F 0.74317(16) 0.16299(19) 0.38425(16) 0.0427(8) Uani 1 1 d .
F3 F 0.77097(14) 0.0400(2) 0.41287(15) 0.0466(8) Uani 1 1 d .
F9 F 0.50602(18) -0.0139(2) 0.07789(15) 0.0533(9) Uani 1 1 d .
F18 F 0.66932(14) 0.29003(19) 0.43247(15) 0.0461(8) Uani 1 1 d .
C42 C 0.4449(2) 0.3796(3) 0.2179(2) 0.0250(10) Uani 1 1 d .
F10 F 0.23934(17) 0.0506(2) 0.06538(19) 0.0661(11) Uani 1 1 d .
F6 F 0.63911(16) -0.0097(2) 0.51602(14) 0.0486(8) Uani 1 1 d .
C52 C 0.3232(2) 0.3621(3) 0.1561(2) 0.0321(11) Uani 1 1 d .
H52 H 0.2853 0.3488 0.1178 0.039 Uiso 1 1 calc R
C56 C 0.6525(2) 0.0734(3) 0.3562(2) 0.0238(10) Uani 1 1 d .
C57 C 0.4413(2) 0.0738(3) 0.1073(2) 0.0275(10) Uani 1 1 d .
C58 C 0.5835(2) 0.0473(3) 0.4100(2) 0.0258(10) Uani 1 1 d .
F7 F 0.41517(17) 0.0302(3) 0.00107(15) 0.0625(11) Uani 1 1 d .
F8 F 0.5003(2) 0.1089(2) 0.04960(18) 0.0674(11) Uani 1 1 d .
C62 C 0.6461(2) 0.0475(3) 0.4095(2) 0.0261(10) Uani 1 1 d .
H62 H 0.6844 0.0299 0.4458 0.031 Uiso 1 1 calc R
F5 F 0.57027(19) 0.0880(2) 0.49926(16) 0.0541(9) Uani 1 1 d .
C64 C 0.5506(2) 0.2664(3) 0.3839(2) 0.0272(10) Uani 1 1 d .
C66 C 0.3162(2) 0.3835(3) 0.2099(3) 0.0323(11) Uani 1 1 d .
C67 C 0.5974(2) 0.3179(3) 0.1979(2) 0.0264(11) Uani 1 1 d .
C70 C 0.3722(3) 0.4056(3) 0.2671(2) 0.0355(12) Uani 1 1 d .
C20 C 0.5115(2) 0.3718(3) 0.2203(2) 0.0229(10) Uani 1 1 d .
H70 H 0.3667 0.4213 0.3025 0.043 Uiso 1 1 calc R
C71 C 0.7255(2) 0.0858(3) 0.3663(2) 0.0291(11) Uani 1 1 d .
F4 F 0.53276(16) -0.02939(19) 0.46132(14) 0.0500(8) Uani 1 1 d .
C78 C 0.4388(2) 0.2195(3) 0.3608(2) 0.0312(11) Uani 1 1 d .
C85 C 0.5813(2) 0.0237(3) 0.4721(2) 0.0327(12) Uani 1 1 d .
C90 C 0.3878(2) 0.3606(3) 0.1600(2) 0.0287(11) Uani 1 1 d .
C91 C 0.3716(3) 0.0855(3) 0.0855(3) 0.0397(13) Uani 1 1 d .
H91 H 0.3416 0.0730 0.0431 0.048 Uiso 1 1 calc R
C95 C 0.4359(2) 0.4040(3) 0.2707(2) 0.0283(10) Uani 1 1 d .
H95 H 0.4733 0.4193 0.3086 0.034 Uiso 1 1 calc R
C98 C 0.4991(3) 0.2586(3) 0.4009(2) 0.0314(11) Uani 1 1 d .
H98 H 0.5047 0.2799 0.4398 0.038 Uiso 1 1 calc R
F12 F 0.25166(19) 0.1146(4) 0.1469(2) 0.119(2) Uani 1 1 d .
C102 C 0.4654(3) 0.0498(3) 0.0576(2) 0.0380(12) Uani 1 1 d .
C103 C 0.3459(2) 0.1155(3) 0.1256(2) 0.0309(11) Uani 1 1 d .
C104 C 0.6115(3) 0.3196(3) 0.4261(3) 0.0357(13) Uani 1 1 d .
C107 C 0.6211(2) 0.4019(3) 0.2303(2) 0.0306(11) Uani 1 1 d .
C108 C 0.6773(3) 0.3974(3) 0.2993(3) 0.0432(14) Uani 1 1 d .
H10A H 0.6825 0.4491 0.3195 0.065 Uiso 1 1 calc R
H10B H 0.7190 0.3824 0.2994 0.065 Uiso 1 1 calc R
H10C H 0.6657 0.3580 0.3226 0.065 Uiso 1 1 calc R
F11 F 0.24014(18) 0.1768(2) 0.0614(2) 0.0811(15) Uani 1 1 d .
C118 C 0.6380(3) 0.4627(3) 0.1918(3) 0.0430(14) Uani 1 1 d .
H11A H 0.5998 0.4688 0.1500 0.065 Uiso 1 1 calc R
H11B H 0.6765 0.4444 0.1873 0.065 Uiso 1 1 calc R
H11C H 0.6482 0.5137 0.2136 0.065 Uiso 1 1 calc R
C119 C 0.2684(3) 0.1157(4) 0.0999(3) 0.0437(14) Uani 1 1 d .
C122 C 0.3456(3) 0.3214(4) 0.0499(3) 0.0448(15) Uani 1 1 d .
H12A H 0.3624 0.3106 0.0196 0.067 Uiso 1 1 calc R
H12B H 0.3128 0.3641 0.0339 0.067 Uiso 1 1 calc R
H12C H 0.3246 0.2737 0.0558 0.067 Uiso 1 1 calc R
C139 C 0.6472(3) 0.2487(3) 0.2296(3) 0.0394(13) Uani 1 1 d .
H13A H 0.6274 0.1991 0.2080 0.059 Uiso 1 1 calc R
H13B H 0.6573 0.2447 0.2740 0.059 Uiso 1 1 calc R
H13C H 0.6883 0.2588 0.2268 0.059 Uiso 1 1 calc R
C1D C 0.0559(2) 0.4205(3) 0.4608(2) 0.0336(12) Uani 1 1 d .
F35 F -0.25244(19) 0.3830(3) 0.1077(3) 0.118(2) Uani 1 1 d .
C1I C -0.1805(3) 0.5693(3) 0.1790(2) 0.0391(13) Uani 1 1 d .
H1IA H -0.1871 0.5212 0.1541 0.059 Uiso 1 1 calc R
H1IB H -0.1629 0.6111 0.1626 0.059 Uiso 1 1 calc R
H1IC H -0.2230 0.5862 0.1764 0.059 Uiso 1 1 calc R
C1J C -0.1553(3) 0.4860(3) 0.2779(3) 0.0394(13) Uani 1 1 d .
H1JA H -0.1916 0.5065 0.2853 0.059 Uiso 1 1 calc R
H1JB H -0.1188 0.4685 0.3180 0.059 Uiso 1 1 calc R
H1JC H -0.1714 0.4414 0.2487 0.059 Uiso 1 1 calc R
F28 F 0.0907(2) 0.4830(2) 0.49389(17) 0.0672(11) Uani 1 1 d .
F25 F 0.23264(14) 0.38150(19) 0.32650(13) 0.0395(7) Uani 1 1 d .
F19 F 0.16340(14) 0.18614(18) 0.44100(14) 0.0413(7) Uani 1 1 d .
F27 F 0.23933(15) 0.2912(2) 0.39450(17) 0.0524(9) Uani 1 1 d .
F20 F 0.10535(17) 0.1490(2) 0.48843(15) 0.0598(10) Uani 1 1 d .
F21 F 0.10361(16) 0.07753(18) 0.41142(17) 0.0497(9) Uani 1 1 d .
C39 C 0.2207(2) 0.3666(3) 0.3754(2) 0.0315(12) Uani 1 1 d .
C40 C -0.0162(2) 0.5804(3) 0.2711(2) 0.0239(10) Uani 1 1 d .
F32 F 0.01465(19) 0.4767(2) 0.08028(15) 0.0556(9) Uani 1 1 d .
F29 F -0.00645(17) 0.4269(3) 0.44817(16) 0.0839(15) Uani 1 1 d .
C47 C -0.0534(3) 0.3829(3) 0.0998(2) 0.0297(11) Uani 1 1 d .
F31 F -0.07417(19) 0.4369(2) -0.00271(15) 0.0624(10) Uani 1 1 d .
C50 C 0.0655(2) 0.4028(3) 0.4010(2) 0.0250(10) Uani 1 1 d .
F26 F 0.26135(14) 0.4157(2) 0.42376(15) 0.0504(9) Uani 1 1 d .
C53 C 0.0515(2) 0.5735(3) 0.2777(2) 0.0238(10) Uani 1 1 d .
F30 F 0.0808(2) 0.3585(3) 0.50195(17) 0.0760(12) Uani 1 1 d .
F33 F 0.0098(2) 0.3569(2) 0.04508(18) 0.0686(11) Uani 1 1 d .
C69 C 0.1455(2) 0.3779(3) 0.3587(2) 0.0253(10) Uani 1 1 d .
F36 F -0.25032(16) 0.2594(2) 0.08913(18) 0.0601(10) Uani 1 1 d .
C73 C 0.0643(2) 0.5521(3) 0.2268(2) 0.0266(10) Uani 1 1 d .
H73 H 0.0282 0.5398 0.1870 0.032 Uiso 1 1 calc R
C76 C 0.0431(2) 0.2004(3) 0.3811(2) 0.0250(10) Uani 1 1 d .
C77 C 0.1835(3) 0.5682(3) 0.2936(3) 0.0325(11) Uani 1 1 d .
C79 C 0.1317(2) 0.3964(3) 0.4096(2) 0.0294(11) Uani 1 1 d .
H79 H 0.1676 0.4046 0.4503 0.035 Uiso 1 1 calc R
C80 C 0.1291(3) 0.5490(3) 0.2344(2) 0.0350(12) Uani 1 1 d .
H80 H 0.1369 0.5340 0.2001 0.042 Uiso 1 1 calc R
C81 C -0.1523(2) 0.3365(3) 0.1098(2) 0.0280(11) Uani 1 1 d .
C83 C -0.1301(2) 0.5523(3) 0.2492(2) 0.0265(10) Uani 1 1 d .
C86 C -0.0717(2) 0.2454(3) 0.3475(2) 0.0306(11) Uani 1 1 d .
F23 F -0.18776(17) 0.2243(3) 0.3142(2) 0.0840(14) Uani 1 1 d .
C88 C 0.1069(2) 0.5899(3) 0.3381(2) 0.0286(10) Uani 1 1 d .
C89 C 0.1730(2) 0.5874(3) 0.3457(2) 0.0311(11) Uani 1 1 d .
H89 H 0.2096 0.5987 0.3854 0.037 Uiso 1 1 calc R
C92 C -0.0263(3) 0.4141(3) 0.0547(2) 0.0402(13) Uani 1 1 d .
C96 C -0.1242(3) 0.3710(3) 0.0737(2) 0.0332(12) Uani 1 1 d .
H96 H -0.1523 0.3865 0.0315 0.040 Uiso 1 1 calc R
C1G C 0.3811(3) 0.2197(4) 0.3800(3) 0.0446(14) Uani 1 1 d .
C1H C 0.1954(3) 0.3688(4) 0.1531(3) 0.0495(16) Uani 1 1 d .
H1HA H 0.1933 0.4038 0.1196 0.074 Uiso 1 1 calc R
H1HB H 0.1564 0.3776 0.1597 0.074 Uiso 1 1 calc R
H1HC H 0.1961 0.3137 0.1408 0.074 Uiso 1 1 calc R
C1K C 0.5719(3) 0.3166(3) 0.1250(3) 0.0430(14) Uani 1 1 d .
H1KA H 0.5538 0.2643 0.1085 0.064 Uiso 1 1 calc R
H1KB H 0.6088 0.3282 0.1157 0.064 Uiso 1 1 calc R
H1KC H 0.5370 0.3565 0.1051 0.064 Uiso 1 1 calc R
F24 F -0.12310(19) 0.2114(3) 0.4138(2) 0.1075(19) Uani 1 1 d U
C106 C -0.2292(3) 0.3306(3) 0.0818(3) 0.0397(14) Uani 1 1 d .
C109 C 0.1050(3) 0.1544(3) 0.4321(2) 0.0342(12) Uani 1 1 d .
C110 C 0.1443(3) 0.6268(3) 0.4482(3) 0.0428(14) Uani 1 1 d .
H11D H 0.1687 0.6718 0.4433 0.064 Uiso 1 1 calc R
H11E H 0.1747 0.5822 0.4665 0.064 Uiso 1 1 calc R
H11F H 0.1253 0.6416 0.4762 0.064 Uiso 1 1 calc R
C113 C -0.0117(2) 0.2106(3) 0.3933(2) 0.0283(10) Uani 1 1 d .
H113 H -0.0084 0.1940 0.4325 0.034 Uiso 1 1 calc R
C121 C 0.3036(3) 0.5832(4) 0.3551(3) 0.0483(15) Uani 1 1 d .
H12D H 0.3435 0.5828 0.3491 0.072 Uiso 1 1 calc R
H12E H 0.3083 0.5441 0.3871 0.072 Uiso 1 1 calc R
H12F H 0.2980 0.6357 0.3691 0.072 Uiso 1 1 calc R
C123 C -0.1314(3) 0.2496(4) 0.3628(3) 0.0450(14) Uani 1 1 d .
F22 F -0.1438(3) 0.3250(3) 0.3718(3) 0.1027(18) Uani 1 1 d .
C3 C -0.1054(3) 0.6303(3) 0.2912(3) 0.0300(11) Uani 1 1 d .
C4 C -0.0826(3) 0.6163(4) 0.3630(3) 0.0526(16) Uani 1 1 d .
H4A H -0.1209 0.6005 0.3689 0.079 Uiso 1 1 calc R
H4B H -0.0637 0.6652 0.3863 0.079 Uiso 1 1 calc R
H4C H -0.0490 0.5745 0.3787 0.079 Uiso 1 1 calc R
C5 C -0.1517(3) 0.7025(3) 0.2668(3) 0.0503(16) Uani 1 1 d .
H5A H -0.1613 0.7135 0.2232 0.075 Uiso 1 1 calc R
H5B H -0.1299 0.7484 0.2932 0.075 Uiso 1 1 calc R
H5C H -0.1932 0.6915 0.2685 0.075 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Sm1 O9 98.23(11) 2_645 .
O3 Sm1 O6 72.72(11) 2_645 .
O9 Sm1 O6 153.89(10) . .
O3 Sm1 O8 94.68(12) 2_645 .
O9 Sm1 O8 134.49(11) . .
O6 Sm1 O8 71.45(11) . .
O3 Sm1 O7 149.42(11) 2_645 .
O9 Sm1 O7 75.66(10) . .
O6 Sm1 O7 124.37(11) . .
O8 Sm1 O7 71.37(11) . .
O3 Sm1 O10 71.13(12) 2_645 .
O9 Sm1 O10 71.90(10) . .
O6 Sm1 O10 124.80(11) . .
O8 Sm1 O10 71.51(11) . .
O7 Sm1 O10 78.57(11) . .
O3 Sm1 O4 136.09(11) 2_645 .
O9 Sm1 O4 90.51(11) . .
O6 Sm1 O4 80.70(11) . .
O8 Sm1 O4 109.35(11) . .
O7 Sm1 O4 74.42(11) . .
O10 Sm1 O4 150.74(11) . .
O3 Sm1 O5 72.81(11) 2_645 .
O9 Sm1 O5 81.44(10) . .
O6 Sm1 O5 72.51(10) . .
O8 Sm1 O5 143.91(11) . .
O7 Sm1 O5 133.74(11) . .
O10 Sm1 O5 130.79(11) . .
O4 Sm1 O5 66.09(10) . .
N2 O4 Sm1 135.6(3) . .
N1 O3 Sm1 149.9(3) . 2_655
F14 C1G F15 109.1(6) . .
F14 C1G F13 107.4(5) . .
F15 C1G F13 104.2(6) . .
F14 C1G C78 114.2(5) . .
F15 C1G C78 110.2(5) . .
F13 C1G C78 111.4(5) . .
O1 C1H H1HA 109.5 . .
O1 C1H H1HB 109.5 . .
H1HA C1H H1HB 109.5 . .
O1 C1H H1HC 109.5 . .
H1HA C1H H1HC 109.5 . .
H1HB C1H H1HC 109.5 . .
C67 C1K H1KA 109.5 . .
C67 C1K H1KB 109.5 . .
H1KA C1K H1KB 109.5 . .
C67 C1K H1KC 109.5 . .
H1KA C1K H1KC 109.5 . .
H1KB C1K H1KC 109.5 . .
C57 O5 Sm1 133.5(3) . .
C103 O6 Sm1 134.4(3) . .
C56 O9 Sm1 134.3(3) . .
C58 O10 Sm1 133.9(3) . .
N2 C20 N1 107.9(4) . .
N2 C20 C42 124.7(4) . .
N1 C20 C42 127.4(4) . .
C64 O7 Sm1 131.8(3) . .
C78 O8 Sm1 133.3(3) . .
O4 N2 C20 124.9(4) . .
O4 N2 C67 121.6(4) . .
C20 N2 C67 113.1(4) . .
C90 O2 C122 118.9(4) . .
C66 O1 C1H 118.3(4) . .
C90 C42 C95 119.0(4) . .
C90 C42 C20 117.9(4) . .
C95 C42 C20 123.1(4) . .
C66 C52 C90 119.1(5) . .
C66 C52 H52 120.4 . .
C90 C52 H52 120.4 . .
O3 N1 C20 125.4(4) . .
O3 N1 C107 120.4(4) . .
C20 N1 C107 113.9(4) . .
O9 C56 C62 128.6(4) . .
O9 C56 C71 115.0(4) . .
C62 C56 C71 116.2(4) . .
O5 C57 C91 127.7(5) . .
O5 C57 C102 114.3(4) . .
C91 C57 C102 118.0(4) . .
O10 C58 C62 127.3(4) . .
O10 C58 C85 114.2(4) . .
C62 C58 C85 118.5(4) . .
C56 C62 C58 121.6(4) . .
C56 C62 H62 119.2 . .
C58 C62 H62 119.2 . .
O7 C64 C98 128.5(4) . .
O7 C64 C104 113.4(4) . .
C98 C64 C104 118.1(4) . .
O1 C66 C52 123.6(5) . .
O1 C66 C70 115.1(5) . .
C52 C66 C70 121.2(4) . .
N2 C67 C139 108.6(4) . .
N2 C67 C1K 105.5(4) . .
C139 C67 C1K 110.1(4) . .
N2 C67 C107 100.9(4) . .
C139 C67 C107 115.4(4) . .
C1K C67 C107 115.1(4) . .
C95 C70 C66 119.3(5) . .
C95 C70 H70 120.4 . .
C66 C70 H70 120.4 . .
F1 C71 F3 108.5(4) . .
F1 C71 F2 107.4(4) . .
F3 C71 F2 106.5(4) . .
F1 C71 C56 112.7(4) . .
F3 C71 C56 113.4(4) . .
F2 C71 C56 108.0(4) . .
O8 C78 C98 127.7(4) . .
O8 C78 C1G 114.1(4) . .
C98 C78 C1G 118.2(4) . .
F5 C85 F4 108.3(4) . .
F5 C85 F6 106.8(4) . .
F4 C85 F6 106.3(4) . .
F5 C85 C58 110.2(4) . .
F4 C85 C58 111.7(4) . .
F6 C85 C58 113.4(4) . .
O2 C90 C52 124.3(4) . .
O2 C90 C42 115.2(4) . .
C52 C90 C42 120.4(4) . .
C103 C91 C57 121.9(5) . .
C103 C91 H91 119.0 . .
C57 C91 H91 119.0 . .
C70 C95 C42 120.8(5) . .
C70 C95 H95 119.6 . .
C42 C95 H95 119.6 . .
C64 C98 C78 121.1(4) . .
C64 C98 H98 119.4 . .
C78 C98 H98 119.4 . .
F8 C102 F7 108.8(5) . .
F8 C102 F9 107.2(5) . .
F7 C102 F9 106.5(5) . .
F8 C102 C57 110.3(4) . .
F7 C102 C57 113.2(4) . .
F9 C102 C57 110.5(4) . .
O6 C103 C91 128.0(5) . .
O6 C103 C119 114.1(4) . .
C91 C103 C119 117.9(4) . .
F18 C104 F17 107.4(4) . .
F18 C104 F16 106.4(4) . .
F17 C104 F16 107.3(4) . .
F18 C104 C64 112.5(4) . .
F17 C104 C64 113.1(4) . .
F16 C104 C64 109.8(4) . .
N1 C107 C118 108.6(4) . .
N1 C107 C108 106.4(4) . .
C118 C107 C108 111.0(4) . .
N1 C107 C67 100.8(4) . .
C118 C107 C67 115.3(4) . .
C108 C107 C67 113.7(4) . .
C107 C108 H10A 109.5 . .
C107 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
C107 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
C107 C118 H11A 109.5 . .
C107 C118 H11B 109.5 . .
H11A C118 H11B 109.5 . .
C107 C118 H11C 109.5 . .
H11A C118 H11C 109.5 . .
H11B C118 H11C 109.5 . .
F11 C119 F12 110.9(6) . .
F11 C119 F10 105.5(4) . .
F12 C119 F10 104.7(6) . .
F11 C119 C103 111.5(5) . .
F12 C119 C103 111.7(4) . .
F10 C119 C103 112.3(5) . .
O2 C122 H12A 109.5 . .
O2 C122 H12B 109.5 . .
H12A C122 H12B 109.5 . .
O2 C122 H12C 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C67 C139 H13A 109.5 . .
C67 C139 H13B 109.5 . .
H13A C139 H13B 109.5 . .
C67 C139 H13C 109.5 . .
H13A C139 H13C 109.5 . .
H13B C139 H13C 109.5 . .
O16 Sm2 O17 155.46(10) . .
O16 Sm2 O20 71.62(11) . .
O17 Sm2 O20 132.74(10) . .
O16 Sm2 O14 72.99(11) . .
O17 Sm2 O14 98.04(11) . .
O20 Sm2 O14 95.86(11) . .
O16 Sm2 O18 123.32(10) . .
O17 Sm2 O18 71.94(10) . .
O20 Sm2 O18 70.77(11) . .
O14 Sm2 O18 70.45(10) . .
O16 Sm2 O13 81.48(11) . 2_545
O17 Sm2 O13 91.19(11) . 2_545
O20 Sm2 O13 108.00(11) . 2_545
O14 Sm2 O13 137.29(10) . 2_545
O18 Sm2 O13 150.62(10) . 2_545
O16 Sm2 O15 72.34(11) . .
O17 Sm2 O15 83.18(10) . .
O20 Sm2 O15 143.89(10) . .
O14 Sm2 O15 71.34(11) . .
O18 Sm2 O15 130.22(10) . .
O13 Sm2 O15 68.52(10) 2_545 .
O16 Sm2 O19 125.60(10) . .
O17 Sm2 O19 73.63(10) . .
O20 Sm2 O19 71.18(10) . .
O14 Sm2 O19 148.51(10) . .
O18 Sm2 O19 78.13(10) . .
O13 Sm2 O19 74.01(10) 2_545 .
O15 Sm2 O19 135.10(10) . .
F29 C1D F28 110.5(5) . .
F29 C1D F30 105.8(5) . .
F28 C1D F30 104.2(4) . .
F29 C1D C50 113.3(4) . .
F28 C1D C50 113.4(4) . .
F30 C1D C50 109.0(4) . .
C83 C1I H1IA 109.5 . .
C83 C1I H1IB 109.5 . .
H1IA C1I H1IB 109.5 . .
C83 C1I H1IC 109.5 . .
H1IA C1I H1IC 109.5 . .
H1IB C1I H1IC 109.5 . .
C83 C1J H1JA 109.5 . .
C83 C1J H1JB 109.5 . .
H1JA C1J H1JB 109.5 . .
C83 C1J H1JC 109.5 . .
H1JA C1J H1JC 109.5 . .
H1JB C1J H1JC 109.5 . .
C50 O18 Sm2 130.9(3) . .
C47 O15 Sm2 134.0(3) . .
C69 O17 Sm2 132.0(3) . .
C81 O16 Sm2 134.1(3) . .
C76 O19 Sm2 130.7(3) . .
O14 N4 C40 124.3(4) . .
O14 N4 C83 121.1(4) . .
C40 N4 C83 114.4(4) . .
N4 O14 Sm2 144.7(3) . .
C88 O12 C110 118.3(4) . .
C86 O20 Sm2 132.0(3) . .
F25 C39 F27 108.3(4) . .
F25 C39 F26 107.0(4) . .
F27 C39 F26 107.6(4) . .
F25 C39 C69 112.7(4) . .
F27 C39 C69 109.4(4) . .
F26 C39 C69 111.5(4) . .
N4 C40 N3 106.6(4) . .
N4 C40 C53 128.3(4) . .
N3 C40 C53 125.0(4) . .
C77 O11 C121 118.0(4) . .
O15 C47 C96 128.0(5) . .
O15 C47 C92 114.5(5) . .
C96 C47 C92 117.5(4) . .
O18 C50 C79 127.6(4) . .
O18 C50 C1D 114.9(4) . .
C79 C50 C1D 117.6(4) . .
C73 C53 C88 118.8(4) . .
C73 C53 C40 122.8(4) . .
C88 C53 C40 118.4(4) . .
O17 C69 C79 127.9(4) . .
O17 C69 C39 115.2(4) . .
C79 C69 C39 116.7(4) . .
C80 C73 C53 121.0(4) . .
C80 C73 H73 119.5 . .
C53 C73 H73 119.5 . .
O19 C76 C113 128.7(4) . .
O19 C76 C109 114.2(4) . .
C113 C76 C109 117.1(4) . .
O11 C77 C89 124.0(5) . .
O11 C77 C80 115.2(5) . .
C89 C77 C80 120.8(4) . .
C50 C79 C69 121.8(4) . .
C50 C79 H79 119.1 . .
C69 C79 H79 119.1 . .
C73 C80 C77 119.9(5) . .
C73 C80 H80 120.0 . .
C77 C80 H80 120.0 . .
O16 C81 C96 128.3(5) . .
O16 C81 C106 112.0(5) . .
C96 C81 C106 119.7(4) . .
N4 C83 C1J 108.7(4) . .
N4 C83 C1I 106.9(4) . .
C1J C83 C1I 111.8(4) . .
N4 C83 C3 100.8(4) . .
C1J C83 C3 114.3(4) . .
C1I C83 C3 113.3(4) . .
O20 C86 C113 128.3(4) . .
O20 C86 C123 113.9(4) . .
C113 C86 C123 117.7(4) . .
O12 C88 C89 124.3(4) . .
O12 C88 C53 115.5(4) . .
C89 C88 C53 120.2(4) . .
C77 C89 C88 119.3(5) . .
C77 C89 H89 120.4 . .
C88 C89 H89 120.4 . .
F32 C92 F33 107.1(5) . .
F32 C92 F31 107.2(4) . .
F33 C92 F31 107.2(4) . .
F32 C92 C47 111.1(4) . .
F33 C92 C47 109.7(4) . .
F31 C92 C47 114.2(5) . .
C81 C96 C47 121.2(4) . .
C81 C96 H96 119.4 . .
C47 C96 H96 119.4 . .
F35 C106 F36 107.5(6) . .
F35 C106 F34 106.3(5) . .
F36 C106 F34 103.7(5) . .
F35 C106 C81 111.4(4) . .
F36 C106 C81 113.5(4) . .
F34 C106 C81 113.8(5) . .
F20 C109 F19 108.4(4) . .
F20 C109 F21 106.4(4) . .
F19 C109 F21 106.8(4) . .
F20 C109 C76 113.6(4) . .
F19 C109 C76 112.5(4) . .
F21 C109 C76 108.8(4) . .
O12 C110 H11D 109.5 . .
O12 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O12 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
C76 C113 C86 120.9(4) . .
C76 C113 H113 119.6 . .
C86 C113 H113 119.6 . .
O11 C121 H12D 109.5 . .
O11 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
O11 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
F24 C123 F23 108.6(5) . .
F24 C123 F22 105.6(6) . .
F23 C123 F22 104.8(5) . .
F24 C123 C86 115.3(4) . .
F23 C123 C86 111.5(5) . .
F22 C123 C86 110.4(5) . .
N3 O13 Sm2 134.7(3) . 2
O13 N3 C40 125.1(4) . .
O13 N3 C3 121.4(4) . .
C40 N3 C3 113.0(4) . .
N3 C3 C5 109.1(4) . .
N3 C3 C4 105.4(4) . .
C5 C3 C4 111.0(5) . .
N3 C3 C83 100.1(3) . .
C5 C3 C83 115.9(4) . .
C4 C3 C83 114.1(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.371(3) 2_645
Sm1 O9 2.374(3) .
Sm1 O6 2.375(3) .
Sm1 O8 2.394(3) .
Sm1 O7 2.401(3) .
Sm1 O10 2.414(3) .
Sm1 O4 2.419(3) .
Sm1 O5 2.434(3) .
O4 N2 1.289(5) .
F13 C1G 1.304(7) .
O3 N1 1.289(5) .
O3 Sm1 2.371(3) 2_655
F14 C1G 1.290(6) .
F15 C1G 1.296(7) .
C1G C78 1.542(7) .
C1H O1 1.429(6) .
C1H H1HA 0.9600 .
C1H H1HB 0.9600 .
C1H H1HC 0.9600 .
C1K C67 1.532(7) .
C1K H1KA 0.9600 .
C1K H1KB 0.9600 .
C1K H1KC 0.9600 .
O5 C57 1.239(5) .
O6 C103 1.239(5) .
F1 C71 1.308(5) .
O9 C56 1.236(5) .
O10 C58 1.249(5) .
C20 N2 1.338(6) .
C20 N1 1.342(6) .
C20 C42 1.460(6) .
O7 C64 1.266(5) .
F3 C71 1.332(6) .
O8 C78 1.247(6) .
N2 C67 1.507(6) .
F16 C104 1.348(6) .
F17 C104 1.339(6) .
F2 C71 1.350(6) .
F9 C102 1.329(6) .
F18 C104 1.318(6) .
O2 C90 1.355(6) .
O2 C122 1.426(6) .
O1 C66 1.363(6) .
C42 C90 1.401(6) .
C42 C95 1.401(6) .
F10 C119 1.326(7) .
F6 C85 1.341(6) .
C52 C66 1.385(7) .
C52 C90 1.397(7) .
C52 H52 0.9300 .
N1 C107 1.506(6) .
C56 C62 1.389(6) .
C56 C71 1.541(6) .
C57 C91 1.403(7) .
C57 C102 1.542(7) .
C58 C62 1.396(6) .
C58 C85 1.530(6) .
F7 C102 1.320(6) .
F8 C102 1.316(6) .
C62 H62 0.9300 .
F5 C85 1.322(6) .
C64 C98 1.380(7) .
C64 C104 1.535(7) .
C66 C70 1.395(7) .
C67 C139 1.529(6) .
C67 C107 1.558(7) .
C70 C95 1.379(7) .
C70 H70 0.9300 .
F4 C85 1.323(5) .
C78 C98 1.392(7) .
C91 C103 1.398(7) .
C91 H91 0.9300 .
C95 H95 0.9300 .
C98 H98 0.9300 .
F12 C119 1.315(7) .
C103 C119 1.540(7) .
C107 C118 1.513(7) .
C107 C108 1.523(7) .
C108 H10A 0.9600 .
C108 H10B 0.9600 .
C108 H10C 0.9600 .
F11 C119 1.309(7) .
C118 H11A 0.9600 .
C118 H11B 0.9600 .
C118 H11C 0.9600 .
C122 H12A 0.9600 .
C122 H12B 0.9600 .
C122 H12C 0.9600 .
C139 H13A 0.9600 .
C139 H13B 0.9600 .
C139 H13C 0.9600 .
Sm2 O16 2.365(3) .
Sm2 O17 2.384(3) .
Sm2 O20 2.393(3) .
Sm2 O14 2.400(3) .
Sm2 O18 2.406(3) .
Sm2 O13 2.415(3) 2_545
Sm2 O15 2.417(3) .
Sm2 O19 2.429(3) .
C1D F29 1.281(6) .
C1D F28 1.313(6) .
C1D F30 1.342(6) .
C1D C50 1.540(6) .
F35 C106 1.296(7) .
C1I C83 1.528(7) .
C1I H1IA 0.9600 .
C1I H1IB 0.9600 .
C1I H1IC 0.9600 .
C1J C83 1.526(6) .
C1J H1JA 0.9600 .
C1J H1JB 0.9600 .
C1J H1JC 0.9600 .
O18 C50 1.251(5) .
O15 C47 1.232(6) .
F25 C39 1.314(6) .
F19 C109 1.325(6) .
O17 C69 1.245(5) .
O16 C81 1.257(5) .
O19 C76 1.255(5) .
N4 O14 1.289(5) .
N4 C40 1.340(6) .
N4 C83 1.496(6) .
F34 C106 1.327(6) .
O12 C88 1.362(6) .
O12 C110 1.432(6) .
O20 C86 1.240(5) .
F27 C39 1.329(6) .
F20 C109 1.320(6) .
F21 C109 1.359(6) .
C39 F26 1.349(6) .
C39 C69 1.542(6) .
C40 N3 1.363(6) .
C40 C53 1.446(6) .
O11 C77 1.363(6) .
O11 C121 1.428(6) .
F32 C92 1.328(6) .
C47 C96 1.414(7) .
C47 C92 1.528(7) .
F31 C92 1.329(6) .
C50 C79 1.394(6) .
C53 C73 1.393(6) .
C53 C88 1.409(6) .
F33 C92 1.328(6) .
C69 C79 1.396(6) .
F36 C106 1.312(6) .
C73 C80 1.369(7) .
C73 H73 0.9300 .
C76 C113 1.383(6) .
C76 C109 1.546(7) .
C77 C89 1.382(7) .
C77 C80 1.393(7) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C81 C96 1.385(7) .
C81 C106 1.527(7) .
C83 C3 1.564(7) .
C86 C113 1.395(6) .
C86 C123 1.525(7) .
F23 C123 1.315(7) .
C88 C89 1.397(7) .
C89 H89 0.9300 .
C96 H96 0.9300 .
F24 C123 1.290(6) .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C110 H11F 0.9600 .
C113 H113 0.9300 .
C121 H12D 0.9600 .
C121 H12E 0.9600 .
C121 H12F 0.9600 .
C123 F22 1.320(8) .
O13 N3 1.289(5) .
O13 Sm2 2.415(3) 2
N3 C3 1.498(6) .
C3 C5 1.510(7) .
C3 C4 1.534(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
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
_geom_torsion_site_symmetry_1
O3 Sm1 O4 N2 -175.3(3) 2_645
O9 Sm1 O4 N2 -72.8(4) .
O6 Sm1 O4 N2 131.9(4) .
O8 Sm1 O4 N2 65.4(4) .
O7 Sm1 O4 N2 2.1(4) .
O10 Sm1 O4 N2 -21.1(5) .
O5 Sm1 O4 N2 -153.2(4) .
O3 Sm1 O5 C57 76.7(4) 2_645
O9 Sm1 O5 C57 178.1(4) .
O6 Sm1 O5 C57 -0.1(4) .
O8 Sm1 O5 C57 2.9(5) .
O7 Sm1 O5 C57 -121.3(4) .
O10 Sm1 O5 C57 121.1(4) .
O4 Sm1 O5 C57 -87.5(4) .
O3 Sm1 O6 C103 -64.0(4) 2_645
O9 Sm1 O6 C103 8.9(6) .
O8 Sm1 O6 C103 -165.2(5) .
O7 Sm1 O6 C103 144.5(4) .
O10 Sm1 O6 C103 -115.0(4) .
O4 Sm1 O6 C103 80.7(5) .
O5 Sm1 O6 C103 13.0(4) .
O3 Sm1 O9 C56 -83.3(4) 2_645
O6 Sm1 O9 C56 -150.6(4) .
O8 Sm1 O9 C56 21.6(5) .
O7 Sm1 O9 C56 66.1(4) .
O10 Sm1 O9 C56 -16.3(4) .
O4 Sm1 O9 C56 139.9(4) .
O5 Sm1 O9 C56 -154.4(4) .
O3 Sm1 O10 C58 119.2(4) 2_645
O9 Sm1 O10 C58 13.4(4) .
O6 Sm1 O10 C58 170.9(4) .
O8 Sm1 O10 C58 -139.0(4) .
O7 Sm1 O10 C58 -65.0(4) .
O4 Sm1 O10 C58 -42.2(5) .
O5 Sm1 O10 C58 74.2(4) .
O3 Sm1 O7 C64 -42.2(5) 2_645
O9 Sm1 O7 C64 -124.0(4) .
O6 Sm1 O7 C64 74.5(4) .
O8 Sm1 O7 C64 24.1(4) .
O10 Sm1 O7 C64 -50.0(4) .
O4 Sm1 O7 C64 141.3(4) .
O5 Sm1 O7 C64 173.2(3) .
O3 Sm1 O8 C78 128.2(4) 2_645
O9 Sm1 O8 C78 21.8(5) .
O6 Sm1 O8 C78 -161.8(4) .
O7 Sm1 O8 C78 -24.0(4) .
O10 Sm1 O8 C78 59.9(4) .
O4 Sm1 O8 C78 -89.2(4) .
O5 Sm1 O8 C78 -164.9(4) .
Sm1 O4 N2 C20 -76.0(5) .
Sm1 O4 N2 C67 111.8(4) .
N1 C20 N2 O4 174.7(4) .
C42 C20 N2 O4 -6.7(7) .
N1 C20 N2 C67 -12.5(5) .
C42 C20 N2 C67 166.0(4) .
N2 C20 C42 C90 -57.0(6) .
N1 C20 C42 C90 121.3(5) .
N2 C20 C42 C95 122.2(5) .
N1 C20 C42 C95 -59.5(7) .
Sm1 O3 N1 C20 -72.2(7) 2_655
Sm1 O3 N1 C107 115.6(6) 2_655
N2 C20 N1 O3 -172.4(4) .
C42 C20 N1 O3 9.1(7) .
N2 C20 N1 C107 0.3(5) .
C42 C20 N1 C107 -178.2(4) .
Sm1 O9 C56 C62 17.1(7) .
Sm1 O9 C56 C71 -157.2(3) .
Sm1 O5 C57 C91 -7.5(8) .
Sm1 O5 C57 C102 171.6(3) .
Sm1 O10 C58 C62 -11.0(8) .
Sm1 O10 C58 C85 167.1(3) .
O9 C56 C62 C58 -5.3(8) .
C71 C56 C62 C58 168.9(4) .
O10 C58 C62 C56 2.4(8) .
C85 C58 C62 C56 -175.7(4) .
Sm1 O7 C64 C98 -17.7(7) .
Sm1 O7 C64 C104 165.5(3) .
C1H O1 C66 C52 -3.5(7) .
C1H O1 C66 C70 175.9(5) .
C90 C52 C66 O1 -179.0(4) .
C90 C52 C66 C70 1.7(8) .
O4 N2 C67 C139 -46.6(6) .
C20 N2 C67 C139 140.3(4) .
O4 N2 C67 C1K 71.4(5) .
C20 N2 C67 C1K -101.6(4) .
O4 N2 C67 C107 -168.4(4) .
C20 N2 C67 C107 18.5(5) .
O1 C66 C70 C95 178.8(4) .
C52 C66 C70 C95 -1.8(8) .
O9 C56 C71 F1 -34.3(6) .
C62 C56 C71 F1 150.6(4) .
O9 C56 C71 F3 -158.1(4) .
C62 C56 C71 F3 26.9(6) .
O9 C56 C71 F2 84.2(5) .
C62 C56 C71 F2 -90.8(5) .
Sm1 O8 C78 C98 16.6(8) .
Sm1 O8 C78 C1G -163.5(3) .
F14 C1G C78 O8 -163.7(5) .
F15 C1G C78 O8 73.2(7) .
F13 C1G C78 O8 -41.9(7) .
F14 C1G C78 C98 16.2(8) .
F15 C1G C78 C98 -106.8(6) .
F13 C1G C78 C98 138.1(5) .
O10 C58 C85 F5 -71.2(5) .
C62 C58 C85 F5 107.1(5) .
O10 C58 C85 F4 49.2(6) .
C62 C58 C85 F4 -132.5(5) .
O10 C58 C85 F6 169.2(4) .
C62 C58 C85 F6 -12.5(6) .
C122 O2 C90 C52 -5.5(7) .
C122 O2 C90 C42 177.2(4) .
C66 C52 C90 O2 -176.4(5) .
C66 C52 C90 C42 0.8(7) .
C95 C42 C90 O2 174.2(4) .
C20 C42 C90 O2 -6.6(6) .
C95 C42 C90 C52 -3.3(7) .
C20 C42 C90 C52 176.0(4) .
O5 C57 C91 C103 6.0(9) .
C102 C57 C91 C103 -173.1(5) .
C66 C70 C95 C42 -0.7(7) .
C90 C42 C95 C70 3.2(7) .
C20 C42 C95 C70 -176.0(4) .
O7 C64 C98 C78 -4.4(8) .
C104 C64 C98 C78 172.2(4) .
O8 C78 C98 C64 5.3(8) .
C1G C78 C98 C64 -174.6(5) .
O5 C57 C102 F8 -67.5(6) .
C91 C57 C102 F8 111.7(5) .
O5 C57 C102 F7 170.3(4) .
C91 C57 C102 F7 -10.5(7) .
O5 C57 C102 F9 50.9(6) .
C91 C57 C102 F9 -129.9(5) .
Sm1 O6 C103 C91 -19.0(9) .
Sm1 O6 C103 C119 160.6(4) .
C57 C91 C103 O6 7.5(9) .
C57 C91 C103 C119 -172.2(5) .
O7 C64 C104 F18 -40.4(6) .
C98 C64 C104 F18 142.5(5) .
O7 C64 C104 F17 -162.3(4) .
C98 C64 C104 F17 20.6(6) .
O7 C64 C104 F16 77.9(5) .
C98 C64 C104 F16 -99.2(5) .
O3 N1 C107 C118 -54.5(6) .
C20 N1 C107 C118 132.4(4) .
O3 N1 C107 C108 65.1(5) .
C20 N1 C107 C108 -108.0(5) .
O3 N1 C107 C67 -176.0(4) .
C20 N1 C107 C67 10.9(5) .
N2 C67 C107 N1 -15.9(4) .
C139 C67 C107 N1 -132.8(4) .
C1K C67 C107 N1 97.1(5) .
N2 C67 C107 C118 -132.7(4) .
C139 C67 C107 C118 110.5(5) .
C1K C67 C107 C118 -19.7(6) .
N2 C67 C107 C108 97.5(5) .
C139 C67 C107 C108 -19.4(6) .
C1K C67 C107 C108 -149.5(5) .
O6 C103 C119 F11 100.4(6) .
C91 C103 C119 F11 -79.9(7) .
O6 C103 C119 F12 -24.3(8) .
C91 C103 C119 F12 155.4(6) .
O6 C103 C119 F10 -141.5(5) .
C91 C103 C119 F10 38.2(7) .
O16 Sm2 O18 C50 173.5(4) .
O17 Sm2 O18 C50 -27.9(4) .
O20 Sm2 O18 C50 122.5(4) .
O14 Sm2 O18 C50 -133.7(4) .
O13 Sm2 O18 C50 29.8(5) 2_545
O15 Sm2 O18 C50 -91.9(4) .
O19 Sm2 O18 C50 48.5(4) .
O16 Sm2 O15 C47 7.7(4) .
O17 Sm2 O15 C47 -170.6(4) .
O20 Sm2 O15 C47 4.0(5) .
O14 Sm2 O15 C47 -69.7(4) .
O18 Sm2 O15 C47 -111.3(4) .
O13 Sm2 O15 C47 95.4(4) 2_545
O19 Sm2 O15 C47 130.8(4) .
O16 Sm2 O17 C69 159.1(4) .
O20 Sm2 O17 C69 -12.9(4) .
O14 Sm2 O17 C69 92.8(4) .
O18 Sm2 O17 C69 26.5(4) .
O13 Sm2 O17 C69 -129.0(4) 2_545
O15 Sm2 O17 C69 162.8(4) .
O19 Sm2 O17 C69 -56.0(4) .
O17 Sm2 O16 C81 -12.3(6) .
O20 Sm2 O16 C81 161.5(4) .
O14 Sm2 O16 C81 59.2(4) .
O18 Sm2 O16 C81 110.9(4) .
O13 Sm2 O16 C81 -86.2(4) 2_545
O15 Sm2 O16 C81 -16.1(4) .
O19 Sm2 O16 C81 -149.5(4) .
O16 Sm2 O19 C76 -75.5(4) .
O17 Sm2 O19 C76 121.6(4) .
O20 Sm2 O19 C76 -26.3(4) .
O14 Sm2 O19 C76 43.2(5) .
O18 Sm2 O19 C76 47.2(4) .
O13 Sm2 O19 C76 -142.2(4) 2_545
O15 Sm2 O19 C76 -176.4(3) .
C40 N4 O14 Sm2 74.0(6) .
C83 N4 O14 Sm2 -112.4(5) .
O16 Sm2 O14 N4 145.0(5) .
O17 Sm2 O14 N4 -58.5(5) .
O20 Sm2 O14 N4 76.2(5) .
O18 Sm2 O14 N4 9.1(5) .
O13 Sm2 O14 N4 -159.1(4) 2_545
O15 Sm2 O14 N4 -138.4(5) .
O19 Sm2 O14 N4 13.2(6) .
O16 Sm2 O20 C86 168.3(5) .
O17 Sm2 O20 C86 -15.2(5) .
O14 Sm2 O20 C86 -121.8(4) .
O18 Sm2 O20 C86 -54.9(4) .
O13 Sm2 O20 C86 94.1(4) 2_545
O15 Sm2 O20 C86 172.1(4) .
O19 Sm2 O20 C86 28.7(4) .
O14 N4 C40 N3 174.6(4) .
C83 N4 C40 N3 0.6(5) .
O14 N4 C40 C53 -5.9(7) .
C83 N4 C40 C53 -179.9(4) .
Sm2 O15 C47 C96 -0.5(8) .
Sm2 O15 C47 C92 179.6(3) .
Sm2 O18 C50 C79 23.7(7) .
Sm2 O18 C50 C1D -155.4(3) .
F29 C1D C50 O18 -2.0(7) .
F28 C1D C50 O18 -129.1(5) .
F30 C1D C50 O18 115.4(5) .
F29 C1D C50 C79 178.8(5) .
F28 C1D C50 C79 51.7(6) .
F30 C1D C50 C79 -63.8(6) .
N4 C40 C53 C73 55.6(7) .
N3 C40 C53 C73 -125.0(5) .
N4 C40 C53 C88 -125.0(5) .
N3 C40 C53 C88 54.5(6) .
Sm2 O17 C69 C79 -20.5(7) .
Sm2 O17 C69 C39 154.7(3) .
F25 C39 C69 O17 29.9(6) .
F27 C39 C69 O17 -90.7(5) .
F26 C39 C69 O17 150.3(4) .
F25 C39 C69 C79 -154.3(4) .
F27 C39 C69 C79 85.1(5) .
F26 C39 C69 C79 -33.9(6) .
C88 C53 C73 C80 -1.7(7) .
C40 C53 C73 C80 177.7(4) .
Sm2 O19 C76 C113 18.1(7) .
Sm2 O19 C76 C109 -162.3(3) .
C121 O11 C77 C89 -2.0(7) .
C121 O11 C77 C80 179.8(5) .
O18 C50 C79 C69 -1.3(8) .
C1D C50 C79 C69 177.8(5) .
O17 C69 C79 C50 -0.7(8) .
C39 C69 C79 C50 -175.8(4) .
C53 C73 C80 C77 -0.7(7) .
O11 C77 C80 C73 -179.3(4) .
C89 C77 C80 C73 2.5(8) .
Sm2 O16 C81 C96 18.0(8) .
Sm2 O16 C81 C106 -160.6(3) .
O14 N4 C83 C1J 51.3(5) .
C40 N4 C83 C1J -134.5(4) .
O14 N4 C83 C1I -69.6(5) .
C40 N4 C83 C1I 104.6(5) .
O14 N4 C83 C3 171.8(4) .
C40 N4 C83 C3 -14.1(5) .
Sm2 O20 C86 C113 -22.6(8) .
Sm2 O20 C86 C123 158.2(4) .
C110 O12 C88 C89 6.9(7) .
C110 O12 C88 C53 -175.7(4) .
C73 C53 C88 O12 -175.1(4) .
C40 C53 C88 O12 5.4(6) .
C73 C53 C88 C89 2.3(7) .
C40 C53 C88 C89 -177.1(4) .
O11 C77 C89 C88 -179.9(5) .
C80 C77 C89 C88 -1.9(8) .
O12 C88 C89 C77 176.7(5) .
C53 C88 C89 C77 -0.5(7) .
O15 C47 C92 F32 -50.0(6) .
C96 C47 C92 F32 130.0(5) .
O15 C47 C92 F33 68.2(6) .
C96 C47 C92 F33 -111.7(5) .
O15 C47 C92 F31 -171.5(4) .
C96 C47 C92 F31 8.6(7) .
O16 C81 C96 C47 -3.4(8) .
C106 C81 C96 C47 175.2(4) .
O15 C47 C96 C81 -5.4(8) .
C92 C47 C96 C81 174.5(4) .
O16 C81 C106 F35 73.3(6) .
C96 C81 C106 F35 -105.5(6) .
O16 C81 C106 F36 -48.3(6) .
C96 C81 C106 F36 133.0(5) .
O16 C81 C106 F34 -166.5(4) .
C96 C81 C106 F34 14.7(7) .
O19 C76 C109 F20 163.3(4) .
C113 C76 C109 F20 -17.1(7) .
O19 C76 C109 F19 39.7(6) .
C113 C76 C109 F19 -140.6(5) .
O19 C76 C109 F21 -78.4(5) .
C113 C76 C109 F21 101.2(5) .
O19 C76 C113 C86 5.0(8) .
C109 C76 C113 C86 -174.6(4) .
O20 C86 C113 C76 -3.1(8) .
C123 C86 C113 C76 176.1(5) .
O20 C86 C123 F24 171.3(5) .
C113 C86 C123 F24 -8.0(8) .
O20 C86 C123 F23 46.9(7) .
C113 C86 C123 F23 -132.4(5) .
O20 C86 C123 F22 -69.2(7) .
C113 C86 C123 F22 111.5(6) .
Sm2 O13 N3 C40 74.4(5) 2
Sm2 O13 N3 C3 -114.9(4) 2
N4 C40 N3 O13 -173.9(4) .
C53 C40 N3 O13 6.5(7) .
N4 C40 N3 C3 14.7(5) .
C53 C40 N3 C3 -164.9(4) .
O13 N3 C3 C5 43.7(6) .
C40 N3 C3 C5 -144.6(4) .
O13 N3 C3 C4 -75.5(5) .
C40 N3 C3 C4 96.2(5) .
O13 N3 C3 C83 165.8(4) .
C40 N3 C3 C83 -22.4(5) .
N4 C83 C3 N3 19.8(4) .
C1J C83 C3 N3 136.2(4) .
C1I C83 C3 N3 -94.1(4) .
N4 C83 C3 C5 137.0(4) .
C1J C83 C3 C5 -106.7(5) .
C1I C83 C3 C5 23.0(6) .
N4 C83 C3 C4 -92.2(5) .
C1J C83 C3 C4 24.1(6) .
C1I C83 C3 C4 153.9(4) .
