#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317382.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_4317382
loop_
_publ_author_name
'Jonathan H. Melman'
'Christa Rohde'
'Thomas J. Emge'
'John G. Brennan'
_publ_contact_author_address
; 
 Department of Chemistry 
 Rutgers, The State University of New Jersey
 610 Taylor Road
 Piscataway, New Jersey  08854-8087  U.S.A. 
;
_publ_contact_author_email       bren@rutchem.rutgers.edu
_publ_contact_author_name        'J. G. Brennan'
_publ_section_title
;
 Trivalent Lanthanide Compounds with Fluorinated Thiolate Ligands: Ln-F
 Dative Interactions Vary with Ln and Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1021/ic0104813
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C40.5 H22.5 F15 N4.5 S3 Sm'
_chemical_formula_weight         1103.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.96(4)
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                95.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.510(3)
_cell_length_b                   14.644(5)
_cell_length_c                   15.911(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      11.1
_cell_volume                     2082.4(16)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local program'
_computing_molecular_graphics    'XPMA/ZORTEP (Zsolnai, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(5)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Nonius CAD4 difractometer'
_diffrn_measurement_method       'θ-ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6005
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     978
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3686
_reflns_number_total             5568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104813_4.cif
_cod_data_source_block           sm2fsp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2082.4(15)
_cod_original_formula_sum        'C40.50 H22.50 F15 N4.50 S3 Sm'
_cod_database_code               4317382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.27789(6) 0.17550(4) 0.29165(3) 0.02102(16) Uani 1 1 d U . .
S1 S 0.3213(3) -0.02309(17) 0.22039(15) 0.0274(6) Uani 1 1 d U . .
C1 C 0.2011(10) -0.0854(7) 0.2668(6) 0.028(2) Uani 1 1 d U . .
C2 C 0.1071(10) -0.0404(6) 0.3275(6) 0.024(2) Uani 1 1 d U . .
C3 C 0.0069(11) -0.0893(7) 0.3635(6) 0.031(2) Uani 1 1 d U . .
C4 C -0.0033(12) -0.1876(7) 0.3362(7) 0.042(2) Uani 1 1 d U . .
C5 C 0.0860(12) -0.2370(7) 0.2779(7) 0.039(2) Uani 1 1 d U . .
C6 C 0.1864(11) -0.1858(7) 0.2440(6) 0.034(2) Uani 1 1 d U . .
F1 F 0.1104(5) 0.0574(3) 0.3547(3) 0.0275(12) Uani 1 1 d U . .
F2 F -0.0836(6) -0.0407(4) 0.4194(4) 0.0431(15) Uani 1 1 d U . .
F3 F -0.0997(7) -0.2372(4) 0.3692(4) 0.0586(18) Uani 1 1 d U . .
F4 F 0.0779(7) -0.3337(4) 0.2515(5) 0.0628(19) Uani 1 1 d U . .
F5 F 0.2716(7) -0.2377(4) 0.1836(4) 0.0571(18) Uani 1 1 d U . .
S2 S 0.5007(2) 0.32192(17) 0.38625(15) 0.0260(6) Uani 1 1 d U . .
C7 C 0.5245(10) 0.4259(6) 0.3528(6) 0.024(2) Uani 1 1 d U . .
C8 C 0.6371(10) 0.4416(7) 0.3051(6) 0.031(2) Uani 1 1 d U . .
C9 C 0.6574(11) 0.5226(7) 0.2796(7) 0.036(2) Uani 1 1 d U . .
C10 C 0.5627(11) 0.5901(7) 0.3001(7) 0.036(2) Uani 1 1 d U . .
C11 C 0.4518(11) 0.5780(7) 0.3484(7) 0.035(2) Uani 1 1 d U . .
C12 C 0.4343(10) 0.4983(7) 0.3750(6) 0.028(2) Uani 1 1 d U . .
F6 F 0.7345(5) 0.3784(4) 0.2835(4) 0.0414(15) Uani 1 1 d U . .
F7 F 0.7713(7) 0.5365(4) 0.2356(4) 0.0549(17) Uani 1 1 d U . .
F8 F 0.5810(7) 0.6697(4) 0.2739(4) 0.0543(17) Uani 1 1 d U . .
F9 F 0.3577(6) 0.6447(4) 0.3690(4) 0.0509(17) Uani 1 1 d U . .
F10 F 0.3229(6) 0.4890(4) 0.4216(4) 0.0398(14) Uani 1 1 d U . .
S3 S 0.0323(2) 0.12755(17) 0.17563(15) 0.0263(6) Uani 1 1 d U . .
C13 C -0.0315(9) 0.0050(7) 0.1491(6) 0.024(2) Uani 1 1 d U . .
C14 C 0.0178(10) -0.0678(7) 0.0802(6) 0.028(2) Uani 1 1 d U . .
C15 C -0.0261(12) -0.1626(7) 0.0597(7) 0.038(2) Uani 1 1 d U . .
C16 C -0.1315(13) -0.1922(8) 0.1062(7) 0.047(3) Uani 1 1 d U . .
C17 C -0.1877(11) -0.1240(8) 0.1730(7) 0.042(2) Uani 1 1 d U . .
C18 C -0.1417(11) -0.0281(7) 0.1920(6) 0.033(2) Uani 1 1 d U . .
F11 F 0.1205(6) -0.0438(4) 0.0332(3) 0.0339(13) Uani 1 1 d U . .
F12 F 0.0287(7) -0.2320(4) -0.0053(4) 0.0566(18) Uani 1 1 d U . .
F13 F -0.1762(8) -0.2865(5) 0.0871(5) 0.073(2) Uani 1 1 d U . .
F14 F -0.2905(7) -0.1496(5) 0.2197(4) 0.062(2) Uani 1 1 d U . .
F15 F -0.1985(6) 0.0376(4) 0.2599(3) 0.0440(15) Uani 1 1 d U . .
N1 N 0.1172(8) 0.2669(5) 0.4146(5) 0.0260(17) Uani 1 1 d U . .
C19 C 0.1670(10) 0.3451(7) 0.4829(6) 0.026(2) Uani 1 1 d U . .
H19 H 0.2667 0.3611 0.4913 0.031 Uiso 1 1 calc R . .
C20 C 0.0858(10) 0.4042(7) 0.5419(6) 0.032(2) Uani 1 1 d U . .
H20 H 0.1276 0.4588 0.5898 0.038 Uiso 1 1 calc R . .
C21 C -0.0595(11) 0.3815(7) 0.5291(6) 0.036(2) Uani 1 1 d U . .
H21 H -0.1204 0.4210 0.5677 0.043 Uiso 1 1 calc R . .
C22 C -0.1143(10) 0.3006(7) 0.4595(6) 0.033(2) Uani 1 1 d U . .
H22 H -0.2136 0.2828 0.4504 0.039 Uiso 1 1 calc R . .
C23 C -0.0247(10) 0.2461(7) 0.4038(6) 0.030(2) Uani 1 1 d U . .
H23 H -0.0640 0.1912 0.3554 0.037 Uiso 1 1 calc R . .
N2 N 0.4387(8) 0.1488(5) 0.1622(5) 0.0292(18) Uani 1 1 d U . .
C24 C 0.3795(11) 0.1219(7) 0.0779(6) 0.030(2) Uani 1 1 d U . .
H24 H 0.2802 0.1044 0.0686 0.037 Uiso 1 1 calc R . .
C25 C 0.4534(10) 0.1183(7) 0.0060(6) 0.029(2) Uani 1 1 d U . .
H25 H 0.4059 0.1018 -0.0515 0.035 Uiso 1 1 calc R . .
C26 C 0.5999(10) 0.1392(7) 0.0175(6) 0.031(2) Uani 1 1 d U . .
H26 H 0.6545 0.1372 -0.0317 0.037 Uiso 1 1 calc R . .
C27 C 0.6638(10) 0.1628(7) 0.1021(6) 0.031(2) Uani 1 1 d U . .
H27 H 0.7637 0.1764 0.1121 0.037 Uiso 1 1 calc R . .
C28 C 0.5815(10) 0.1662(7) 0.1713(6) 0.029(2) Uani 1 1 d U . .
H28 H 0.6271 0.1817 0.2291 0.035 Uiso 1 1 calc R . .
N3 N 0.4056(8) 0.1402(5) 0.4221(5) 0.0279(18) Uani 1 1 d U . .
C29 C 0.3515(12) 0.1512(7) 0.5012(6) 0.035(2) Uani 1 1 d U . .
H29 H 0.2569 0.1670 0.5082 0.042 Uiso 1 1 calc R . .
C30 C 0.4281(14) 0.1404(7) 0.5738(7) 0.049(3) Uani 1 1 d U . .
H30 H 0.3883 0.1484 0.6293 0.059 Uiso 1 1 calc R . .
C31 C 0.5641(14) 0.1176(8) 0.5600(8) 0.055(3) Uani 1 1 d U . .
H31 H 0.6198 0.1098 0.6076 0.067 Uiso 1 1 calc R . .
C32 C 0.6219(13) 0.1057(8) 0.4818(8) 0.053(3) Uani 1 1 d U . .
H32 H 0.7165 0.0902 0.4740 0.064 Uiso 1 1 calc R . .
C33 C 0.5384(11) 0.1168(7) 0.4127(7) 0.037(2) Uani 1 1 d U . .
H33 H 0.5772 0.1074 0.3567 0.044 Uiso 1 1 calc R . .
N4 N 0.2272(8) 0.3175(5) 0.2324(4) 0.0254(17) Uani 1 1 d U . .
C34 C 0.3146(11) 0.3466(7) 0.1802(6) 0.032(2) Uani 1 1 d U . .
H34 H 0.4000 0.3170 0.1681 0.038 Uiso 1 1 calc R . .
C35 C 0.2894(12) 0.4156(7) 0.1433(6) 0.039(2) Uani 1 1 d U . .
H35 H 0.3575 0.4350 0.1085 0.047 Uiso 1 1 calc R . .
C36 C 0.1640(13) 0.4573(8) 0.1567(7) 0.050(3) Uani 1 1 d U . .
H36 H 0.1412 0.5034 0.1293 0.060 Uiso 1 1 calc R . .
C37 C 0.0725(13) 0.4293(7) 0.2116(7) 0.045(3) Uani 1 1 d U . .
H37 H -0.0127 0.4586 0.2251 0.054 Uiso 1 1 calc R . .
C38 C 0.1059(11) 0.3591(7) 0.2463(6) 0.033(2) Uani 1 1 d U . .
H38 H 0.0403 0.3388 0.2818 0.039 Uiso 1 1 calc R . .
N5 N 0.368(3) 0.4863(17) -0.0535(16) 0.097(6) Uani 0.50 1 d PGU . .
C39 C 0.377(3) 0.5806(16) 0.0059(18) 0.096(6) Uani 0.50 1 d PGU . .
H39 H 0.3041 0.6206 0.0043 0.115 Uiso 0.50 1 calc PR . .
C40 C 0.493(3) 0.6165(13) 0.0676(16) 0.099(6) Uani 0.50 1 d PGU . .
H40 H 0.4990 0.6810 0.1081 0.118 Uiso 0.50 1 calc PR . .
C41 C 0.599(3) 0.5581(18) 0.0699(17) 0.097(6) Uani 0.50 1 d PGU . .
H41 H 0.6786 0.5827 0.1121 0.116 Uiso 0.50 1 calc PR . .
C42 C 0.590(3) 0.4638(17) 0.011(2) 0.096(6) Uani 0.50 1 d PGU . .
H42 H 0.6634 0.4239 0.0122 0.115 Uiso 0.50 1 calc PR . .
C43 C 0.475(3) 0.4279(13) -0.0511(17) 0.099(6) Uani 0.50 1 d PGU . .
H43 H 0.4685 0.3635 -0.0917 0.118 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N2 Sm1 N3 109.6(3) . . ?
N2 Sm1 N1 158.1(2) . . ?
N3 Sm1 N1 83.6(2) . . ?
N2 Sm1 N4 78.1(2) . . ?
N3 Sm1 N4 142.1(2) . . ?
N1 Sm1 N4 80.9(2) . . ?
N2 Sm1 F1 134.7(2) . . ?
N3 Sm1 F1 68.4(2) . . ?
N1 Sm1 F1 66.0(2) . . ?
N4 Sm1 F1 132.8(2) . . ?
N2 Sm1 S3 92.08(19) . . ?
N3 Sm1 S3 144.42(18) . . ?
N1 Sm1 S3 86.00(17) . . ?
N4 Sm1 S3 68.38(17) . . ?
F1 Sm1 S3 76.29(12) . . ?
N2 Sm1 S1 69.71(18) . . ?
N3 Sm1 S1 75.98(17) . . ?
N1 Sm1 S1 131.79(17) . . ?
N4 Sm1 S1 137.94(16) . . ?
F1 Sm1 S1 65.96(12) . . ?
S3 Sm1 S1 86.19(8) . . ?
N2 Sm1 S2 83.78(18) . . ?
N3 Sm1 S2 65.89(18) . . ?
N1 Sm1 S2 85.97(18) . . ?
N4 Sm1 S2 78.71(17) . . ?
F1 Sm1 S2 128.26(12) . . ?
S3 Sm1 S2 146.95(7) . . ?
S1 Sm1 S2 122.21(8) . . ?
C1 S1 Sm1 106.4(3) . . ?
C2 C1 C6 113.5(9) . . ?
C2 C1 S1 123.5(7) . . ?
C6 C1 S1 123.0(8) . . ?
F1 C2 C1 119.2(8) . . ?
F1 C2 C3 116.4(8) . . ?
C1 C2 C3 124.4(9) . . ?
F2 C3 C4 120.6(9) . . ?
F2 C3 C2 120.7(8) . . ?
C4 C3 C2 118.6(9) . . ?
F3 C4 C5 119.2(9) . . ?
F3 C4 C3 120.1(10) . . ?
C5 C4 C3 120.6(10) . . ?
F4 C5 C4 121.1(10) . . ?
F4 C5 C6 119.5(10) . . ?
C4 C5 C6 119.4(9) . . ?
F5 C6 C1 118.6(9) . . ?
F5 C6 C5 117.9(9) . . ?
C1 C6 C5 123.5(9) . . ?
C2 F1 Sm1 124.8(5) . . ?
C7 S2 Sm1 116.7(3) . . ?
C8 C7 C12 115.7(9) . . ?
C8 C7 S2 122.0(7) . . ?
C12 C7 S2 122.3(7) . . ?
F6 C8 C9 116.9(9) . . ?
F6 C8 C7 120.6(9) . . ?
C9 C8 C7 122.4(9) . . ?
F7 C9 C8 120.4(9) . . ?
F7 C9 C10 119.8(9) . . ?
C8 C9 C10 119.8(9) . . ?
F8 C10 C11 120.4(9) . . ?
F8 C10 C9 120.1(9) . . ?
C11 C10 C9 119.5(9) . . ?
F9 C11 C10 119.8(9) . . ?
F9 C11 C12 120.0(9) . . ?
C10 C11 C12 120.2(9) . . ?
F10 C12 C11 118.1(8) . . ?
F10 C12 C7 119.5(8) . . ?
C11 C12 C7 122.3(9) . . ?
C13 S3 Sm1 111.5(3) . . ?
C14 C13 C18 114.0(9) . . ?
C14 C13 S3 122.5(7) . . ?
C18 C13 S3 123.4(7) . . ?
C15 C14 F11 117.1(9) . . ?
C15 C14 C13 123.9(9) . . ?
F11 C14 C13 118.9(8) . . ?
C14 C15 F12 122.4(9) . . ?
C14 C15 C16 119.9(10) . . ?
F12 C15 C16 117.8(9) . . ?
F13 C16 C17 120.0(10) . . ?
F13 C16 C15 120.8(11) . . ?
C17 C16 C15 119.2(10) . . ?
F14 C17 C18 119.2(10) . . ?
F14 C17 C16 121.1(10) . . ?
C18 C17 C16 119.7(10) . . ?
F15 C18 C17 118.1(9) . . ?
F15 C18 C13 118.7(9) . . ?
C17 C18 C13 123.1(10) . . ?
C19 N1 C23 116.3(8) . . ?
C19 N1 Sm1 122.3(6) . . ?
C23 N1 Sm1 120.6(6) . . ?
N1 C19 C20 125.1(9) . . ?
C19 C20 C21 117.4(9) . . ?
C22 C21 C20 118.9(9) . . ?
C23 C22 C21 119.4(10) . . ?
N1 C23 C22 122.8(9) . . ?
C24 N2 C28 115.8(8) . . ?
C24 N2 Sm1 119.2(6) . . ?
C28 N2 Sm1 124.8(6) . . ?
N2 C24 C25 123.9(9) . . ?
C24 C25 C26 119.0(9) . . ?
C27 C26 C25 118.4(9) . . ?
C28 C27 C26 119.0(9) . . ?
N2 C28 C27 123.8(9) . . ?
C33 N3 C29 117.9(8) . . ?
C33 N3 Sm1 117.7(6) . . ?
C29 N3 Sm1 124.2(6) . . ?
N3 C29 C30 123.1(10) . . ?
C31 C30 C29 116.0(11) . . ?
C32 C31 C30 122.7(11) . . ?
C31 C32 C33 117.8(12) . . ?
N3 C33 C32 122.5(11) . . ?
C34 N4 C38 116.3(8) . . ?
C34 N4 Sm1 121.8(6) . . ?
C38 N4 Sm1 121.7(6) . . ?
N4 C34 C35 124.3(10) . . ?
C34 C35 C36 119.3(10) . . ?
C35 C36 C37 117.4(10) . . ?
C38 C37 C36 119.5(10) . . ?
N4 C38 C37 123.1(9) . . ?
C39 N5 C43 120.0 . . ?
N5 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 N5 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.561(7) . ?
Sm1 N3 2.581(7) . ?
Sm1 N1 2.615(7) . ?
Sm1 N4 2.619(7) . ?
Sm1 F1 2.703(5) . ?
Sm1 S3 2.809(3) . ?
Sm1 S1 2.831(3) . ?
Sm1 S2 2.867(3) . ?
S1 C1 1.733(10) . ?
C1 C2 1.386(13) . ?
C1 C6 1.389(13) . ?
C2 F1 1.352(9) . ?
C2 C3 1.392(13) . ?
C3 F2 1.339(11) . ?
C3 C4 1.356(13) . ?
C4 F3 1.346(11) . ?
C4 C5 1.354(14) . ?
C5 F4 1.335(11) . ?
C5 C6 1.393(14) . ?
C6 F5 1.361(11) . ?
S2 C7 1.769(9) . ?
C7 C8 1.382(13) . ?
C7 C12 1.386(12) . ?
C8 F6 1.342(10) . ?
C8 C9 1.373(13) . ?
C9 F7 1.348(11) . ?
C9 C10 1.365(14) . ?
C10 F8 1.359(11) . ?
C10 C11 1.361(14) . ?
C11 F9 1.353(11) . ?
C11 C12 1.366(13) . ?
C12 F10 1.339(10) . ?
S3 C13 1.751(9) . ?
C13 C14 1.388(12) . ?
C13 C18 1.407(13) . ?
C14 C15 1.343(13) . ?
C14 F11 1.343(10) . ?
C15 F12 1.351(11) . ?
C15 C16 1.388(15) . ?
C16 F13 1.341(11) . ?
C16 C17 1.364(15) . ?
C17 F14 1.350(12) . ?
C17 C18 1.365(14) . ?
C18 F15 1.358(11) . ?
N1 C19 1.332(11) . ?
N1 C23 1.350(12) . ?
C19 C20 1.368(12) . ?
C20 C21 1.384(14) . ?
C21 C22 1.377(13) . ?
C22 C23 1.366(13) . ?
N2 C24 1.353(11) . ?
N2 C28 1.353(12) . ?
C24 C25 1.354(12) . ?
C25 C26 1.392(13) . ?
C26 C27 1.378(13) . ?
C27 C28 1.365(12) . ?
N3 C33 1.339(12) . ?
N3 C29 1.345(11) . ?
C29 C30 1.402(14) . ?
C30 C31 1.372(17) . ?
C31 C32 1.345(16) . ?
C32 C33 1.392(14) . ?
N4 C34 1.335(12) . ?
N4 C38 1.343(12) . ?
C34 C35 1.356(13) . ?
C35 C36 1.380(15) . ?
C36 C37 1.384(15) . ?
C37 C38 1.369(13) . ?
N5 C39 1.3900 . ?
N5 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Sm1 S1 C1 -168.6(4) . . . . ?
N3 Sm1 S1 C1 74.0(4) . . . . ?
N1 Sm1 S1 C1 6.2(4) . . . . ?
N4 Sm1 S1 C1 -126.3(4) . . . . ?
F1 Sm1 S1 C1 1.7(3) . . . . ?
S3 Sm1 S1 C1 -75.0(3) . . . . ?
S2 Sm1 S1 C1 123.0(3) . . . . ?
Sm1 S1 C1 C2 -0.8(9) . . . . ?
Sm1 S1 C1 C6 176.8(7) . . . . ?
C6 C1 C2 F1 -179.8(8) . . . . ?
S1 C1 C2 F1 -2.0(12) . . . . ?
C6 C1 C2 C3 0.2(14) . . . . ?
S1 C1 C2 C3 178.0(7) . . . . ?
F1 C2 C3 F2 2.4(13) . . . . ?
C1 C2 C3 F2 -177.5(8) . . . . ?
F1 C2 C3 C4 178.1(8) . . . . ?
C1 C2 C3 C4 -1.9(15) . . . . ?
F2 C3 C4 F3 -3.9(15) . . . . ?
C2 C3 C4 F3 -179.5(9) . . . . ?
F2 C3 C4 C5 178.4(9) . . . . ?
C2 C3 C4 C5 2.7(15) . . . . ?
F3 C4 C5 F4 1.4(16) . . . . ?
C3 C4 C5 F4 179.2(9) . . . . ?
F3 C4 C5 C6 -179.7(9) . . . . ?
C3 C4 C5 C6 -1.9(16) . . . . ?
C2 C1 C6 F5 178.8(8) . . . . ?
S1 C1 C6 F5 1.0(13) . . . . ?
C2 C1 C6 C5 0.7(14) . . . . ?
S1 C1 C6 C5 -177.1(8) . . . . ?
F4 C5 C6 F5 0.9(14) . . . . ?
C4 C5 C6 F5 -178.0(9) . . . . ?
F4 C5 C6 C1 179.0(9) . . . . ?
C4 C5 C6 C1 0.1(16) . . . . ?
C1 C2 F1 Sm1 4.2(11) . . . . ?
C3 C2 F1 Sm1 -175.8(6) . . . . ?
N2 Sm1 F1 C2 9.5(7) . . . . ?
N3 Sm1 F1 C2 -87.1(6) . . . . ?
N1 Sm1 F1 C2 -179.7(6) . . . . ?
N4 Sm1 F1 C2 130.7(6) . . . . ?
S3 Sm1 F1 C2 88.6(6) . . . . ?
S1 Sm1 F1 C2 -3.3(5) . . . . ?
S2 Sm1 F1 C2 -116.4(5) . . . . ?
N2 Sm1 S2 C7 69.1(4) . . . . ?
N3 Sm1 S2 C7 -176.2(4) . . . . ?
N1 Sm1 S2 C7 -91.4(4) . . . . ?
N4 Sm1 S2 C7 -9.9(4) . . . . ?
F1 Sm1 S2 C7 -146.3(4) . . . . ?
S3 Sm1 S2 C7 -15.1(4) . . . . ?
S1 Sm1 S2 C7 130.4(3) . . . . ?
Sm1 S2 C7 C8 -106.5(7) . . . . ?
Sm1 S2 C7 C12 75.6(8) . . . . ?
C12 C7 C8 F6 177.0(8) . . . . ?
S2 C7 C8 F6 -1.0(13) . . . . ?
C12 C7 C8 C9 -1.3(14) . . . . ?
S2 C7 C8 C9 -179.3(8) . . . . ?
F6 C8 C9 F7 -0.5(14) . . . . ?
C7 C8 C9 F7 177.9(9) . . . . ?
F6 C8 C9 C10 -179.5(9) . . . . ?
C7 C8 C9 C10 -1.2(15) . . . . ?
F7 C9 C10 F8 1.9(15) . . . . ?
C8 C9 C10 F8 -179.0(9) . . . . ?
F7 C9 C10 C11 -176.7(9) . . . . ?
C8 C9 C10 C11 2.3(15) . . . . ?
F8 C10 C11 F9 1.3(15) . . . . ?
C9 C10 C11 F9 179.9(9) . . . . ?
F8 C10 C11 C12 -179.6(9) . . . . ?
C9 C10 C11 C12 -0.9(15) . . . . ?
F9 C11 C12 F10 -0.1(14) . . . . ?
C10 C11 C12 F10 -179.3(9) . . . . ?
F9 C11 C12 C7 177.4(9) . . . . ?
C10 C11 C12 C7 -1.7(15) . . . . ?
C8 C7 C12 F10 -179.7(8) . . . . ?
S2 C7 C12 F10 -1.7(12) . . . . ?
C8 C7 C12 C11 2.8(14) . . . . ?
S2 C7 C12 C11 -179.3(7) . . . . ?
N2 Sm1 S3 C13 94.9(4) . . . . ?
N3 Sm1 S3 C13 -33.9(5) . . . . ?
N1 Sm1 S3 C13 -107.0(4) . . . . ?
N4 Sm1 S3 C13 171.2(4) . . . . ?
F1 Sm1 S3 C13 -40.7(3) . . . . ?
S1 Sm1 S3 C13 25.4(3) . . . . ?
S2 Sm1 S3 C13 176.7(3) . . . . ?
Sm1 S3 C13 C14 -85.6(8) . . . . ?
Sm1 S3 C13 C18 97.8(8) . . . . ?
C18 C13 C14 C15 -5.1(13) . . . . ?
S3 C13 C14 C15 178.1(8) . . . . ?
C18 C13 C14 F11 178.3(8) . . . . ?
S3 C13 C14 F11 1.4(12) . . . . ?
F11 C14 C15 F12 -0.3(14) . . . . ?
C13 C14 C15 F12 -177.0(8) . . . . ?
F11 C14 C15 C16 179.7(9) . . . . ?
C13 C14 C15 C16 3.0(15) . . . . ?
C14 C15 C16 F13 -179.6(9) . . . . ?
F12 C15 C16 F13 0.5(15) . . . . ?
C14 C15 C16 C17 -0.9(16) . . . . ?
F12 C15 C16 C17 179.2(9) . . . . ?
F13 C16 C17 F14 -1.5(15) . . . . ?
C15 C16 C17 F14 179.9(9) . . . . ?
F13 C16 C17 C18 180.0(9) . . . . ?
C15 C16 C17 C18 1.3(16) . . . . ?
F14 C17 C18 F15 2.4(14) . . . . ?
C16 C17 C18 F15 -179.0(9) . . . . ?
F14 C17 C18 C13 177.6(8) . . . . ?
C16 C17 C18 C13 -3.8(15) . . . . ?
C14 C13 C18 F15 -179.4(8) . . . . ?
S3 C13 C18 F15 -2.6(12) . . . . ?
C14 C13 C18 C17 5.5(13) . . . . ?
S3 C13 C18 C17 -177.7(8) . . . . ?
N2 Sm1 N1 C19 -64.2(10) . . . . ?
N3 Sm1 N1 C19 64.3(6) . . . . ?
N4 Sm1 N1 C19 -81.1(6) . . . . ?
F1 Sm1 N1 C19 133.4(7) . . . . ?
S3 Sm1 N1 C19 -149.8(6) . . . . ?
S1 Sm1 N1 C19 128.9(6) . . . . ?
S2 Sm1 N1 C19 -1.9(6) . . . . ?
N2 Sm1 N1 C23 105.1(9) . . . . ?
N3 Sm1 N1 C23 -126.5(7) . . . . ?
N4 Sm1 N1 C23 88.2(7) . . . . ?
F1 Sm1 N1 C23 -57.3(7) . . . . ?
S3 Sm1 N1 C23 19.5(7) . . . . ?
S1 Sm1 N1 C23 -61.8(7) . . . . ?
S2 Sm1 N1 C23 167.4(7) . . . . ?
C23 N1 C19 C20 0.3(13) . . . . ?
Sm1 N1 C19 C20 170.0(7) . . . . ?
N1 C19 C20 C21 -0.6(14) . . . . ?
C19 C20 C21 C22 1.2(14) . . . . ?
C20 C21 C22 C23 -1.4(14) . . . . ?
C19 N1 C23 C22 -0.6(13) . . . . ?
Sm1 N1 C23 C22 -170.5(7) . . . . ?
C21 C22 C23 N1 1.2(15) . . . . ?
N3 Sm1 N2 C24 151.6(6) . . . . ?
N1 Sm1 N2 C24 -84.1(9) . . . . ?
N4 Sm1 N2 C24 -67.0(7) . . . . ?
F1 Sm1 N2 C24 73.1(7) . . . . ?
S3 Sm1 N2 C24 0.4(7) . . . . ?
S1 Sm1 N2 C24 85.6(7) . . . . ?
S2 Sm1 N2 C24 -146.7(7) . . . . ?
N3 Sm1 N2 C28 -33.3(8) . . . . ?
N1 Sm1 N2 C28 91.0(9) . . . . ?
N4 Sm1 N2 C28 108.1(7) . . . . ?
F1 Sm1 N2 C28 -111.9(7) . . . . ?
S3 Sm1 N2 C28 175.5(7) . . . . ?
S1 Sm1 N2 C28 -99.4(7) . . . . ?
S2 Sm1 N2 C28 28.3(7) . . . . ?
C28 N2 C24 C25 -4.6(14) . . . . ?
Sm1 N2 C24 C25 170.9(7) . . . . ?
N2 C24 C25 C26 3.0(15) . . . . ?
C24 C25 C26 C27 0.0(14) . . . . ?
C25 C26 C27 C28 -1.0(14) . . . . ?
C24 N2 C28 C27 3.5(14) . . . . ?
Sm1 N2 C28 C27 -171.7(7) . . . . ?
C26 C27 C28 N2 -0.8(15) . . . . ?
N2 Sm1 N3 C33 2.8(7) . . . . ?
N1 Sm1 N3 C33 -159.1(7) . . . . ?
N4 Sm1 N3 C33 -92.9(7) . . . . ?
F1 Sm1 N3 C33 134.2(7) . . . . ?
S3 Sm1 N3 C33 127.0(6) . . . . ?
S1 Sm1 N3 C33 64.9(6) . . . . ?
S2 Sm1 N3 C33 -70.7(6) . . . . ?
N2 Sm1 N3 C29 177.3(7) . . . . ?
N1 Sm1 N3 C29 15.4(7) . . . . ?
N4 Sm1 N3 C29 81.6(8) . . . . ?
F1 Sm1 N3 C29 -51.3(7) . . . . ?
S3 Sm1 N3 C29 -58.4(8) . . . . ?
S1 Sm1 N3 C29 -120.6(7) . . . . ?
S2 Sm1 N3 C29 103.8(7) . . . . ?
C33 N3 C29 C30 0.8(14) . . . . ?
Sm1 N3 C29 C30 -173.8(7) . . . . ?
N3 C29 C30 C31 0.0(15) . . . . ?
C29 C30 C31 C32 -0.2(17) . . . . ?
C30 C31 C32 C33 -0.4(18) . . . . ?
C29 N3 C33 C32 -1.4(14) . . . . ?
Sm1 N3 C33 C32 173.5(7) . . . . ?
C31 C32 C33 N3 1.2(16) . . . . ?
N2 Sm1 N4 C34 -17.8(6) . . . . ?
N3 Sm1 N4 C34 88.8(7) . . . . ?
N1 Sm1 N4 C34 155.9(7) . . . . ?
F1 Sm1 N4 C34 -159.3(6) . . . . ?
S3 Sm1 N4 C34 -114.9(7) . . . . ?
S1 Sm1 N4 C34 -58.0(7) . . . . ?
S2 Sm1 N4 C34 68.2(6) . . . . ?
N2 Sm1 N4 C38 156.2(7) . . . . ?
N3 Sm1 N4 C38 -97.2(7) . . . . ?
N1 Sm1 N4 C38 -30.2(7) . . . . ?
F1 Sm1 N4 C38 14.6(8) . . . . ?
S3 Sm1 N4 C38 59.1(6) . . . . ?
S1 Sm1 N4 C38 116.0(6) . . . . ?
S2 Sm1 N4 C38 -117.9(7) . . . . ?
C38 N4 C34 C35 1.6(13) . . . . ?
Sm1 N4 C34 C35 175.8(7) . . . . ?
N4 C34 C35 C36 -2.4(15) . . . . ?
C34 C35 C36 C37 3.2(16) . . . . ?
C35 C36 C37 C38 -3.2(16) . . . . ?
C34 N4 C38 C37 -1.7(13) . . . . ?
Sm1 N4 C38 C37 -175.9(7) . . . . ?
C36 C37 C38 N4 2.6(16) . . . . ?
C43 N5 C39 C40 0.0 . . . . ?
N5 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 N5 0.0 . . . . ?
C39 N5 C43 C42 0.0 . . . . ?
