#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322788.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_4322788
loop_
_publ_author_name
'Jongseong Lee'
'Deborah Freedman'
'Jonathan H. Melman'
'Meggan Brewer'
'Lei Sun'
'T. J. Emge'
'F. H. Long'
'John G. Brennan'
_publ_contact_author             'John G. Brennan'
_publ_section_title
;
 Trivalent Lanthanide Chalcogenolates: Ln(SePh)3, Ln2(EPh)6, Ln4(SPh)12,
 and [Ln (EPh)3]n(E = S, Se). How Metal, Chalcogen, and Solvent Influence
 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2512
_journal_page_last               2519
_journal_paper_doi               10.1021/ic9716161
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'Sm2(SC6H5)6(NC5H5)4. (OC4H10)'
_chemical_formula_sum            'C60 H60 N4 O S6 Sm2'
_chemical_formula_weight         1346.18
_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
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 102.37(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   13.488(3)
_cell_length_b                   31.085(3)
_cell_length_c                   14.429(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      9.0
_cell_volume                     5909.3(19)
_computing_cell_refinement       'CAD4 (Enraf Nonius)'
_computing_data_collection       'CAD4 (Enraf Nonius)'
_computing_data_reduction        'CAD4 (Enraf Nonius)'
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       'omega 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7260
_diffrn_reflns_theta_full        21.48
_diffrn_reflns_theta_max         21.48
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   'numerical, Gaussian grid (SHELX76)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     1012
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.055P)²+5.5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1195
_refine_ls_wR_factor_ref         0.1309
_reflns_number_observed          4450
_reflns_number_total             6739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9716161_3.cif
_cod_data_source_block           sms3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.055P)^2^+5.5P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.055P)^2^+5.5P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322788
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.36292(4) 0.540573(19) 0.04143(4) 0.03690(19) Uani 1 d . . .
Sm2 Sm 0.34656(4) 0.61184(2) 0.28300(4) 0.0403(2) Uani 1 d . . .
S1 S 0.4973(2) 0.52883(10) -0.0821(2) 0.0447(8) Uani 1 d . . .
S2 S 0.4720(2) 0.60754(10) 0.14390(19) 0.0436(8) Uani 1 d . . .
S3 S 0.3411(2) 0.52179(9) 0.22890(19) 0.0400(7) Uani 1 d . . .
S4 S 0.4514(2) 0.68849(11) 0.2979(2) 0.0515(8) Uani 1 d . . .
S5 S 0.2156(2) 0.59391(9) 0.09936(19) 0.0395(7) Uani 1 d . . .
S6 S 0.2924(3) 0.58921(11) 0.4498(2) 0.0566(9) Uani 1 d . . .
N1 N 0.2235(7) 0.4879(3) -0.0281(6) 0.050(2) Uani 1 d U . .
N2 N 0.2900(7) 0.5806(3) -0.1096(7) 0.057(2) Uani 1 d U . .
N3 N 0.5158(7) 0.5855(3) 0.3982(6) 0.048(2) Uani 1 d U . .
N4 N 0.1950(8) 0.6642(4) 0.2664(7) 0.063(2) Uani 1 d U . .
C1 C 0.5153(8) 0.5708(4) -0.1602(8) 0.050(2) Uani 1 d U . .
C2 C 0.5597(8) 0.6092(4) -0.1237(9) 0.053(2) Uani 1 d U . .
H2 H 0.5766 0.6134 -0.0584 0.064 Uiso 1 calc R . .
C3 C 0.5788(9) 0.6408(4) -0.1837(9) 0.061(3) Uani 1 d U . .
H3 H 0.6107 0.6661 -0.1586 0.073 Uiso 1 calc R . .
C4 C 0.5514(9) 0.6357(4) -0.2803(9) 0.065(3) Uani 1 d U . .
H4 H 0.5642 0.6574 -0.3206 0.078 Uiso 1 calc R . .
C5 C 0.5054(9) 0.5986(4) -0.3167(9) 0.064(3) Uani 1 d U . .
H5 H 0.4863 0.5951 -0.3821 0.077 Uiso 1 calc R . .
C6 C 0.4864(9) 0.5657(4) -0.2569(8) 0.053(2) Uani 1 d U . .
H6 H 0.4544 0.5406 -0.2823 0.064 Uiso 1 calc R . .
C7 C 0.6021(9) 0.6027(4) 0.1980(8) 0.050(2) Uani 1 d U . .
C8 C 0.6594(9) 0.6393(4) 0.2139(9) 0.059(3) Uani 1 d U . .
H8 H 0.6296 0.6656 0.1932 0.071 Uiso 1 calc R . .
C9 C 0.7618(9) 0.6384(5) 0.2607(9) 0.066(3) Uani 1 d U . .
H9 H 0.8001 0.6635 0.2704 0.079 Uiso 1 calc R . .
C10 C 0.8037(10) 0.5994(5) 0.2918(9) 0.070(3) Uani 1 d U . .
H10 H 0.8716 0.5978 0.3226 0.084 Uiso 1 calc R . .
C11 C 0.7460(10) 0.5630(5) 0.2774(9) 0.066(3) Uani 1 d U . .
H11 H 0.7748 0.5369 0.3005 0.079 Uiso 1 calc R . .
C12 C 0.6469(9) 0.5640(4) 0.2299(8) 0.055(2) Uani 1 d U . .
H12 H 0.6097 0.5386 0.2191 0.066 Uiso 1 calc R . .
C13 C 0.2328(8) 0.4917(4) 0.2379(7) 0.043(2) Uani 1 d U . .
C14 C 0.2256(9) 0.4493(4) 0.2087(8) 0.051(2) Uani 1 d U . .
H14 H 0.2774 0.4376 0.1832 0.061 Uiso 1 calc R . .
C15 C 0.1442(9) 0.4236(4) 0.2159(8) 0.060(2) Uani 1 d U . .
H15 H 0.1410 0.3953 0.1946 0.072 Uiso 1 calc R . .
C16 C 0.0681(9) 0.4401(4) 0.2548(9) 0.061(2) Uani 1 d U . .
H16 H 0.0133 0.4229 0.2606 0.074 Uiso 1 calc R . .
C17 C 0.0732(9) 0.4817(4) 0.2849(8) 0.059(2) Uani 1 d U . .
H17 H 0.0216 0.4930 0.3112 0.071 Uiso 1 calc R . .
C18 C 0.1552(8) 0.5074(4) 0.2764(8) 0.049(2) Uani 1 d U . .
H18 H 0.1577 0.5357 0.2972 0.059 Uiso 1 calc R . .
C19 C 0.1678(9) 0.6393(4) 0.0273(8) 0.052(2) Uani 1 d U . .
C20 C 0.2171(10) 0.6780(4) 0.0402(9) 0.062(3) Uani 1 d U . .
H20 H 0.2761 0.6806 0.0870 0.074 Uiso 1 calc R . .
C21 C 0.1808(10) 0.7134(4) -0.0152(9) 0.070(3) Uani 1 d U . .
H21 H 0.2149 0.7396 -0.0068 0.085 Uiso 1 calc R . .
C22 C 0.0912(11) 0.7083(5) -0.0843(10) 0.080(3) Uani 1 d U . .
H22 H 0.0639 0.7321 -0.1201 0.096 Uiso 1 calc R . .
C23 C 0.0436(11) 0.6703(5) -0.1002(10) 0.079(3) Uani 1 d U . .
H23 H -0.0138 0.6673 -0.1488 0.095 Uiso 1 calc R . .
C24 C 0.0813(9) 0.6350(4) -0.0430(9) 0.065(3) Uani 1 d U . .
H24 H 0.0480 0.6087 -0.0525 0.078 Uiso 1 calc R . .
C25 C 0.4458(9) 0.7180(4) 0.4008(9) 0.052(2) Uani 1 d U . .
C26 C 0.4232(8) 0.7006(4) 0.4811(8) 0.054(2) Uani 1 d U . .
H26 H 0.4037 0.6719 0.4804 0.065 Uiso 1 calc R . .
C27 C 0.4281(9) 0.7242(4) 0.5634(9) 0.063(3) Uani 1 d U . .
H27 H 0.4133 0.7113 0.6170 0.076 Uiso 1 calc R . .
C28 C 0.4554(10) 0.7673(4) 0.5653(9) 0.069(3) Uani 1 d U . .
H28 H 0.4594 0.7838 0.6198 0.083 Uiso 1 calc R . .
C29 C 0.4765(10) 0.7850(4) 0.4833(9) 0.071(3) Uani 1 d U . .
H29 H 0.4951 0.8138 0.4839 0.085 Uiso 1 calc R . .
C30 C 0.4713(9) 0.7622(4) 0.4027(9) 0.064(3) Uani 1 d U . .
H30 H 0.4843 0.7755 0.3488 0.077 Uiso 1 calc R . .
C31 C 0.1713(11) 0.6086(5) 0.4687(9) 0.076(3) Uani 1 d U . .
C32 C 0.1537(11) 0.6505(5) 0.4781(10) 0.083(3) Uani 1 d U . .
H32 H 0.2043 0.6695 0.4699 0.099 Uiso 1 calc R . .
C33 C 0.0642(11) 0.6686(6) 0.4995(10) 0.089(3) Uani 1 d U . .
H33 H 0.0525 0.6979 0.5054 0.106 Uiso 1 calc R . .
C34 C -0.0015(13) 0.6367(6) 0.5102(11) 0.095(3) Uani 1 d U . .
H34 H -0.0623 0.6462 0.5236 0.115 Uiso 1 calc R . .
C35 C 0.0066(12) 0.5953(6) 0.5048(10) 0.089(3) Uani 1 d U . .
H35 H -0.0445 0.5772 0.5159 0.107 Uiso 1 calc R . .
C36 C 0.0991(11) 0.5778(5) 0.4805(10) 0.086(3) Uani 1 d U . .
H36 H 0.1091 0.5485 0.4736 0.103 Uiso 1 calc R . .
C37 C 0.2437(9) 0.4457(4) -0.0327(8) 0.056(2) Uani 1 d U . .
H37 H 0.3113 0.4371 -0.0181 0.067 Uiso 1 calc R . .
C38 C 0.1724(9) 0.4153(4) -0.0569(8) 0.059(3) Uani 1 d U . .
H38 H 0.1914 0.3866 -0.0582 0.071 Uiso 1 calc R . .
C39 C 0.0743(10) 0.4259(4) -0.0792(9) 0.063(3) Uani 1 d U . .
H39 H 0.0244 0.4049 -0.0945 0.076 Uiso 1 calc R . .
C40 C 0.0495(9) 0.4680(4) -0.0791(9) 0.063(3) Uani 1 d U . .
H40 H -0.0179 0.4765 -0.0980 0.076 Uiso 1 calc R . .
C41 C 0.1247(9) 0.4982(4) -0.0509(8) 0.060(2) Uani 1 d U . .
H41 H 0.1062 0.5269 -0.0475 0.071 Uiso 1 calc R . .
C42 C 0.3120(9) 0.6210(4) -0.1127(9) 0.056(2) Uani 1 d U . .
H42 H 0.3442 0.6340 -0.0563 0.068 Uiso 1 calc R . .
C43 C 0.2911(9) 0.6467(5) -0.1946(9) 0.066(3) Uani 1 d U . .
H43 H 0.3098 0.6755 -0.1929 0.080 Uiso 1 calc R . .
C44 C 0.2432(10) 0.6278(5) -0.2750(10) 0.075(3) Uani 1 d U . .
H44 H 0.2253 0.6440 -0.3303 0.090 Uiso 1 calc R . .
C45 C 0.2208(10) 0.5862(5) -0.2764(10) 0.074(3) Uani 1 d U . .
H45 H 0.1897 0.5729 -0.3329 0.089 Uiso 1 calc R . .
C46 C 0.2444(9) 0.5628(5) -0.1925(9) 0.065(3) Uani 1 d U . .
H46 H 0.2279 0.5337 -0.1938 0.077 Uiso 1 calc R . .
C47 C 0.5893(9) 0.6124(4) 0.4379(8) 0.054(2) Uani 1 d U . .
H47 H 0.5814 0.6415 0.4227 0.065 Uiso 1 calc R . .
C48 C 0.6771(9) 0.5997(4) 0.5007(8) 0.058(3) Uani 1 d U . .
H48 H 0.7262 0.6197 0.5274 0.070 Uiso 1 calc R . .
C49 C 0.6900(10) 0.5570(4) 0.5225(9) 0.062(3) Uani 1 d U . .
H49 H 0.7474 0.5475 0.5654 0.075 Uiso 1 calc R . .
C50 C 0.6205(9) 0.5301(4) 0.4820(8) 0.062(3) Uani 1 d U . .
H50 H 0.6305 0.5008 0.4945 0.075 Uiso 1 calc R . .
C51 C 0.5312(9) 0.5434(4) 0.4206(8) 0.058(2) Uani 1 d U . .
H51 H 0.4821 0.5232 0.3949 0.070 Uiso 1 calc R . .
C52 C 0.1015(10) 0.6474(5) 0.2513(9) 0.067(3) Uani 1 d U . .
H52 H 0.0961 0.6182 0.2632 0.080 Uiso 1 calc R . .
C53 C 0.0133(10) 0.6696(5) 0.2200(10) 0.076(3) Uani 1 d U . .
H53 H -0.0494 0.6559 0.2107 0.092 Uiso 1 calc R . .
C54 C 0.0201(11) 0.7125(5) 0.2030(11) 0.086(3) Uani 1 d U . .
H54 H -0.0387 0.7283 0.1805 0.104 Uiso 1 calc R . .
C55 C 0.1133(11) 0.7327(5) 0.2187(10) 0.086(3) Uani 1 d U . .
H55 H 0.1190 0.7619 0.2071 0.103 Uiso 1 calc R . .
C56 C 0.1985(11) 0.7072(5) 0.2530(10) 0.075(3) Uani 1 d U . .
H56 H 0.2616 0.7206 0.2674 0.089 Uiso 1 calc R . .
O57A O 0.197(3) 0.2654(11) 0.451(2) 0.225(8) Uani 0.521(14) d PDU A 1
C58A C 0.181(4) 0.3033(13) 0.398(3) 0.226(9) Uani 0.521(14) d PDU A 1
H58A H 0.2215 0.3261 0.4335 0.271 Uiso 0.521(14) calc PR A 1
H58B H 0.1104 0.3115 0.3884 0.271 Uiso 0.521(14) calc PR A 1
C59A C 0.207(4) 0.2997(16) 0.308(3) 0.225(9) Uani 0.521(14) d PDU A 1
H59A H 0.1951 0.3266 0.2753 0.338 Uiso 0.521(14) calc PR A 1
H59B H 0.1669 0.2776 0.2719 0.338 Uiso 0.521(14) calc PR A 1
H59C H 0.2779 0.2923 0.3171 0.338 Uiso 0.521(14) calc PR A 1
C60A C 0.250(3) 0.2710(15) 0.546(3) 0.222(9) Uani 0.521(14) d PDU A 1
H60A H 0.2493 0.3011 0.5627 0.267 Uiso 0.521(14) calc PR A 1
H60B H 0.3202 0.2623 0.5513 0.267 Uiso 0.521(14) calc PR A 1
C61A C 0.205(4) 0.2461(19) 0.608(3) 0.223(9) Uani 0.521(14) d PDU A 1
H61A H 0.2425 0.2501 0.6720 0.334 Uiso 0.521(14) calc PR A 1
H61B H 0.2065 0.2162 0.5913 0.334 Uiso 0.521(14) calc PR A 1
H61C H 0.1362 0.2551 0.6031 0.334 Uiso 0.521(14) calc PR A 1
O57B O 0.259(3) 0.2660(11) 0.420(3) 0.226(9) Uani 0.479(14) d PDU A 2
C58B C 0.244(5) 0.2221(12) 0.446(4) 0.225(9) Uani 0.479(14) d PDU A 2
H58C H 0.2085 0.2067 0.3898 0.270 Uiso 0.479(14) calc PR A 2
H58D H 0.3090 0.2084 0.4680 0.270 Uiso 0.479(14) calc PR A 2
C59B C 0.187(4) 0.2187(16) 0.517(4) 0.224(9) Uani 0.479(14) d PDU A 2
H59D H 0.1810 0.1890 0.5330 0.335 Uiso 0.479(14) calc PR A 2
H59E H 0.1203 0.2305 0.4939 0.335 Uiso 0.479(14) calc PR A 2
H59F H 0.2204 0.2343 0.5721 0.335 Uiso 0.479(14) calc PR A 2
C60B C 0.297(3) 0.2681(17) 0.338(3) 0.227(9) Uani 0.479(14) d PDU A 2
H60C H 0.3344 0.2418 0.3334 0.272 Uiso 0.479(14) calc PR A 2
H60D H 0.3453 0.2917 0.3448 0.272 Uiso 0.479(14) calc PR A 2
C61B C 0.225(5) 0.274(2) 0.253(3) 0.226(9) Uani 0.479(14) d PDU A 2
H61D H 0.2591 0.2752 0.2010 0.339 Uiso 0.479(14) calc PR A 2
H61E H 0.1884 0.3000 0.2559 0.339 Uiso 0.479(14) calc PR A 2
H61F H 0.1787 0.2500 0.2437 0.339 Uiso 0.479(14) calc PR A 2
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'
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'
O O 0.0106 0.0060 '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 N1 81.8(3) . . ?
N2 Sm1 S2 98.9(3) . . ?
N1 Sm1 S2 163.1(2) . . ?
N2 Sm1 S1 72.7(2) . . ?
N1 Sm1 S1 100.9(2) . . ?
S2 Sm1 S1 95.42(9) . . ?
N2 Sm1 S1 132.3(2) . 3_665 ?
N1 Sm1 S1 89.7(2) . 3_665 ?
S2 Sm1 S1 101.89(9) . 3_665 ?
S1 Sm1 S1 62.97(10) . 3_665 ?
N2 Sm1 S3 145.4(2) . . ?
N1 Sm1 S3 91.4(2) . . ?
S2 Sm1 S3 78.39(8) . . ?
S1 Sm1 S3 141.71(8) . . ?
S1 Sm1 S3 81.18(8) 3_665 . ?
N2 Sm1 S5 78.4(2) . . ?
N1 Sm1 S5 89.3(2) . . ?
S2 Sm1 S5 74.41(8) . . ?
S1 Sm1 S5 147.45(9) . . ?
S1 Sm1 S5 148.76(8) 3_665 . ?
S3 Sm1 S5 67.63(8) . . ?
N4 Sm2 N3 144.2(3) . . ?
N4 Sm2 S6 83.6(2) . . ?
N3 Sm2 S6 74.2(2) . . ?
N4 Sm2 S4 81.1(3) . . ?
N3 Sm2 S4 81.9(2) . . ?
S6 Sm2 S4 112.38(10) . . ?
N4 Sm2 S2 122.3(2) . . ?
N3 Sm2 S2 82.40(19) . . ?
S6 Sm2 S2 154.10(10) . . ?
S4 Sm2 S2 74.19(9) . . ?
N4 Sm2 S3 127.5(2) . . ?
N3 Sm2 S3 80.8(2) . . ?
S6 Sm2 S3 89.57(9) . . ?
S4 Sm2 S3 146.91(9) . . ?
S2 Sm2 S3 75.73(8) . . ?
N4 Sm2 S5 73.9(2) . . ?
N3 Sm2 S5 141.9(2) . . ?
S6 Sm2 S5 121.66(9) . . ?
S4 Sm2 S5 116.01(9) . . ?
S2 Sm2 S5 71.93(8) . . ?
S3 Sm2 S5 66.08(8) . . ?
C1 S1 Sm1 120.0(4) . . ?
C1 S1 Sm1 120.9(4) . 3_665 ?
Sm1 S1 Sm1 117.03(10) . 3_665 ?
C7 S2 Sm1 122.2(4) . . ?
C7 S2 Sm2 111.7(4) . . ?
Sm1 S2 Sm2 94.71(9) . . ?
C13 S3 Sm1 115.8(4) . . ?
C13 S3 Sm2 117.8(4) . . ?
Sm1 S3 Sm2 93.21(9) . . ?
C25 S4 Sm2 113.7(4) . . ?
C19 S5 Sm1 118.4(4) . . ?
C19 S5 Sm2 116.9(4) . . ?
Sm1 S5 Sm2 93.06(8) . . ?
C31 S6 Sm2 117.5(5) . . ?
C41 N1 C37 115.0(11) . . ?
C41 N1 Sm1 123.8(8) . . ?
C37 N1 Sm1 120.6(8) . . ?
C42 N2 C46 115.9(11) . . ?
C42 N2 Sm1 117.3(8) . . ?
C46 N2 Sm1 125.8(9) . . ?
C47 N3 C51 116.2(10) . . ?
C47 N3 Sm2 122.7(8) . . ?
C51 N3 Sm2 121.1(8) . . ?
C52 N4 C56 115.0(12) . . ?
C52 N4 Sm2 118.0(9) . . ?
C56 N4 Sm2 125.8(9) . . ?
C6 C1 C2 119.3(11) . . ?
C6 C1 S1 120.8(10) . . ?
C2 C1 S1 119.9(9) . . ?
C3 C2 C1 120.2(12) . . ?
C2 C3 C4 120.8(13) . . ?
C5 C4 C3 119.4(13) . . ?
C4 C5 C6 120.7(13) . . ?
C1 C6 C5 119.6(12) . . ?
C8 C7 C12 118.5(12) . . ?
C8 C7 S2 118.5(10) . . ?
C12 C7 S2 122.9(9) . . ?
C7 C8 C9 121.8(13) . . ?
C10 C9 C8 118.1(13) . . ?
C11 C10 C9 120.1(13) . . ?
C10 C11 C12 121.5(14) . . ?
C11 C12 C7 119.9(13) . . ?
C18 C13 C14 116.9(11) . . ?
C18 C13 S3 123.7(9) . . ?
C14 C13 S3 119.3(9) . . ?
C15 C14 C13 122.3(12) . . ?
C16 C15 C14 119.6(13) . . ?
C17 C16 C15 119.7(12) . . ?
C16 C17 C18 120.2(12) . . ?
C13 C18 C17 121.3(12) . . ?
C20 C19 C24 119.7(12) . . ?
C20 C19 S5 120.7(10) . . ?
C24 C19 S5 119.6(10) . . ?
C19 C20 C21 121.2(12) . . ?
C20 C21 C22 117.8(13) . . ?
C23 C22 C21 121.9(14) . . ?
C22 C23 C24 119.2(14) . . ?
C19 C24 C23 120.1(13) . . ?
C26 C25 C30 117.5(12) . . ?
C26 C25 S4 124.5(10) . . ?
C30 C25 S4 117.9(10) . . ?
C25 C26 C27 122.6(12) . . ?
C26 C27 C28 119.4(13) . . ?
C27 C28 C29 117.9(13) . . ?
C30 C29 C28 122.9(14) . . ?
C29 C30 C25 119.7(13) . . ?
C32 C31 C36 120.6(15) . . ?
C32 C31 S6 121.7(12) . . ?
C36 C31 S6 117.5(13) . . ?
C31 C32 C33 125.8(16) . . ?
C34 C33 C32 109.8(16) . . ?
C35 C34 C33 130.7(18) . . ?
C34 C35 C36 117.9(16) . . ?
C31 C36 C35 115.1(15) . . ?
C38 C37 N1 124.1(12) . . ?
C39 C38 C37 120.4(13) . . ?
C38 C39 C40 118.2(13) . . ?
C39 C40 C41 119.6(13) . . ?
N1 C41 C40 122.5(12) . . ?
N2 C42 C43 125.1(13) . . ?
C44 C43 C42 117.1(14) . . ?
C45 C44 C43 120.4(14) . . ?
C44 C45 C46 119.2(15) . . ?
N2 C46 C45 122.3(14) . . ?
N3 C47 C48 123.8(12) . . ?
C49 C48 C47 118.5(12) . . ?
C50 C49 C48 118.6(13) . . ?
C49 C50 C51 122.3(13) . . ?
N3 C51 C50 120.5(12) . . ?
N4 C52 C53 125.4(14) . . ?
C54 C53 C52 117.8(15) . . ?
C53 C54 C55 120.7(15) . . ?
C54 C55 C56 116.8(15) . . ?
N4 C56 C55 124.1(14) . . ?
C58A O57A C60A 114(2) . . ?
O57A C58A C59A 113(2) . . ?
O57A C60A C61A 111(2) . . ?
C60B O57B C58B 111(2) . . ?
C59B C58B O57B 113(2) . . ?
O57B C60B C61B 116(2) . . ?
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 2.520(10) . ?
Sm1 N1 2.533(9) . ?
Sm1 S2 2.784(3) . ?
Sm1 S1 2.825(3) . ?
Sm1 S1 2.843(3) 3_665 ?
Sm1 S3 2.843(3) . ?
Sm1 S5 2.847(3) . ?
Sm2 N4 2.583(10) . ?
Sm2 N3 2.648(9) . ?
Sm2 S6 2.752(3) . ?
Sm2 S4 2.755(3) . ?
Sm2 S2 2.892(3) . ?
Sm2 S3 2.903(3) . ?
Sm2 S5 2.906(3) . ?
S1 C1 1.774(12) . ?
S1 Sm1 2.843(3) 3_665 ?
S2 C7 1.767(12) . ?
S3 C13 1.764(11) . ?
S4 C25 1.759(12) . ?
S5 C19 1.789(12) . ?
S6 C31 1.815(15) . ?
N1 C41 1.342(13) . ?
N1 C37 1.342(14) . ?
N2 C42 1.292(14) . ?
N2 C46 1.342(14) . ?
N3 C47 1.330(13) . ?
N3 C51 1.354(14) . ?
N4 C52 1.339(15) . ?
N4 C56 1.352(16) . ?
C1 C6 1.375(15) . ?
C1 C2 1.386(15) . ?
C2 C3 1.371(16) . ?
C3 C4 1.373(16) . ?
C4 C5 1.361(17) . ?
C5 C6 1.396(16) . ?
C7 C8 1.366(15) . ?
C7 C12 1.383(15) . ?
C8 C9 1.401(16) . ?
C9 C10 1.371(17) . ?
C10 C11 1.364(17) . ?
C11 C12 1.365(15) . ?
C13 C18 1.374(14) . ?
C13 C14 1.380(15) . ?
C14 C15 1.379(15) . ?
C15 C16 1.369(16) . ?
C16 C17 1.360(16) . ?
C17 C18 1.391(15) . ?
C19 C20 1.368(16) . ?
C19 C24 1.379(16) . ?
C20 C21 1.385(16) . ?
C21 C22 1.402(17) . ?
C22 C23 1.343(18) . ?
C23 C24 1.401(17) . ?
C25 C26 1.371(16) . ?
C25 C30 1.416(16) . ?
C26 C27 1.384(16) . ?
C27 C28 1.388(17) . ?
C28 C29 1.389(17) . ?
C29 C30 1.350(17) . ?
C31 C32 1.336(19) . ?
C31 C36 1.401(18) . ?
C32 C33 1.425(19) . ?
C33 C34 1.36(2) . ?
C34 C35 1.30(2) . ?
C35 C36 1.47(2) . ?
C37 C38 1.342(15) . ?
C38 C39 1.334(16) . ?
C39 C40 1.351(16) . ?
C40 C41 1.378(16) . ?
C42 C43 1.403(16) . ?
C43 C44 1.336(17) . ?
C44 C45 1.328(18) . ?
C45 C46 1.391(17) . ?
C47 C48 1.386(15) . ?
C48 C49 1.365(16) . ?
C49 C50 1.300(16) . ?
C50 C51 1.397(15) . ?
C52 C53 1.366(17) . ?
C53 C54 1.360(19) . ?
C54 C55 1.380(18) . ?
C55 C56 1.397(17) . ?
O57A C58A 1.396(19) . ?
O57A C60A 1.412(19) . ?
C58A C59A 1.413(19) . ?
C60A C61A 1.418(19) . ?
O57B C60B 1.387(19) . ?
O57B C58B 1.443(19) . ?
C58B C59B 1.409(19) . ?
C60B C61B 1.407(19) . ?
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 34.4(5) . . . . ?
N1 Sm1 S1 C1 112.2(5) . . . . ?
S2 Sm1 S1 C1 -63.2(5) . . . . ?
S1 Sm1 S1 C1 -163.8(5) 3_665 . . . ?
S3 Sm1 S1 C1 -141.3(5) . . . . ?
S5 Sm1 S1 C1 6.1(5) . . . . ?
N2 Sm1 S1 Sm1 -161.8(3) . . . 3_665 ?
N1 Sm1 S1 Sm1 -84.0(2) . . . 3_665 ?
S2 Sm1 S1 Sm1 100.60(12) . . . 3_665 ?
S1 Sm1 S1 Sm1 0.000(1) 3_665 . . 3_665 ?
S3 Sm1 S1 Sm1 22.5(2) . . . 3_665 ?
S5 Sm1 S1 Sm1 169.92(11) . . . 3_665 ?
N2 Sm1 S2 C7 -127.4(5) . . . . ?
N1 Sm1 S2 C7 141.5(9) . . . . ?
S1 Sm1 S2 C7 -54.2(5) . . . . ?
S1 Sm1 S2 C7 9.3(5) 3_665 . . . ?
S3 Sm1 S2 C7 87.6(5) . . . . ?
S5 Sm1 S2 C7 157.3(5) . . . . ?
N2 Sm1 S2 Sm2 113.1(2) . . . . ?
N1 Sm1 S2 Sm2 22.1(8) . . . . ?
S1 Sm1 S2 Sm2 -173.60(8) . . . . ?
S1 Sm1 S2 Sm2 -110.13(9) 3_665 . . . ?
S3 Sm1 S2 Sm2 -31.85(8) . . . . ?
S5 Sm1 S2 Sm2 37.91(8) . . . . ?
N4 Sm2 S2 C7 138.4(5) . . . . ?
N3 Sm2 S2 C7 -13.6(5) . . . . ?
S6 Sm2 S2 C7 -38.8(5) . . . . ?
S4 Sm2 S2 C7 70.0(4) . . . . ?
S3 Sm2 S2 C7 -96.0(4) . . . . ?
S5 Sm2 S2 C7 -165.1(4) . . . . ?
N4 Sm2 S2 Sm1 -94.1(3) . . . . ?
N3 Sm2 S2 Sm1 113.9(2) . . . . ?
S6 Sm2 S2 Sm1 88.7(2) . . . . ?
S4 Sm2 S2 Sm1 -162.45(11) . . . . ?
S3 Sm2 S2 Sm1 31.49(8) . . . . ?
S5 Sm2 S2 Sm1 -37.58(8) . . . . ?
N2 Sm1 S3 C13 65.9(6) . . . . ?
N1 Sm1 S3 C13 -11.7(5) . . . . ?
S2 Sm1 S3 C13 154.7(4) . . . . ?
S1 Sm1 S3 C13 -121.3(4) . . . . ?
S1 Sm1 S3 C13 -101.2(4) 3_665 . . . ?
S5 Sm1 S3 C13 76.9(4) . . . . ?
N2 Sm1 S3 Sm2 -57.1(4) . . . . ?
N1 Sm1 S3 Sm2 -134.7(2) . . . . ?
S2 Sm1 S3 Sm2 31.65(8) . . . . ?
S1 Sm1 S3 Sm2 115.65(13) . . . . ?
S1 Sm1 S3 Sm2 135.81(9) 3_665 . . . ?
S5 Sm1 S3 Sm2 -46.10(8) . . . . ?
N4 Sm2 S3 C13 -32.2(5) . . . . ?
N3 Sm2 S3 C13 123.4(4) . . . . ?
S6 Sm2 S3 C13 49.4(4) . . . . ?
S4 Sm2 S3 C13 -177.3(4) . . . . ?
S2 Sm2 S3 C13 -152.1(4) . . . . ?
S5 Sm2 S3 C13 -75.9(4) . . . . ?
N4 Sm2 S3 Sm1 89.2(3) . . . . ?
N3 Sm2 S3 Sm1 -115.1(2) . . . . ?
S6 Sm2 S3 Sm1 170.85(9) . . . . ?
S4 Sm2 S3 Sm1 -55.84(18) . . . . ?
S2 Sm2 S3 Sm1 -30.70(8) . . . . ?
S5 Sm2 S3 Sm1 45.57(8) . . . . ?
N4 Sm2 S4 C25 66.3(5) . . . . ?
N3 Sm2 S4 C25 -82.1(5) . . . . ?
S6 Sm2 S4 C25 -13.0(4) . . . . ?
S2 Sm2 S4 C25 -166.4(4) . . . . ?
S3 Sm2 S4 C25 -141.1(4) . . . . ?
S5 Sm2 S4 C25 133.4(4) . . . . ?
N2 Sm1 S5 C19 -17.4(5) . . . . ?
N1 Sm1 S5 C19 -99.2(5) . . . . ?
S2 Sm1 S5 C19 85.3(5) . . . . ?
S1 Sm1 S5 C19 10.1(5) . . . . ?
S1 Sm1 S5 C19 172.6(5) 3_665 . . . ?
S3 Sm1 S5 C19 168.9(5) . . . . ?
N2 Sm1 S5 Sm2 -140.3(3) . . . . ?
N1 Sm1 S5 Sm2 137.9(2) . . . . ?
S2 Sm1 S5 Sm2 -37.60(8) . . . . ?
S1 Sm1 S5 Sm2 -112.84(15) . . . . ?
S1 Sm1 S5 Sm2 49.67(19) 3_665 . . . ?
S3 Sm1 S5 Sm2 46.02(8) . . . . ?
N4 Sm2 S5 C19 45.1(5) . . . . ?
N3 Sm2 S5 C19 -137.8(5) . . . . ?
S6 Sm2 S5 C19 116.8(4) . . . . ?
S4 Sm2 S5 C19 -26.2(4) . . . . ?
S2 Sm2 S5 C19 -87.6(4) . . . . ?
S3 Sm2 S5 C19 -169.6(4) . . . . ?
N4 Sm2 S5 Sm1 169.3(3) . . . . ?
N3 Sm2 S5 Sm1 -13.6(3) . . . . ?
S6 Sm2 S5 Sm1 -119.04(10) . . . . ?
S4 Sm2 S5 Sm1 97.97(10) . . . . ?
S2 Sm2 S5 Sm1 36.52(8) . . . . ?
S3 Sm2 S5 Sm1 -45.49(8) . . . . ?
N4 Sm2 S6 C31 11.5(6) . . . . ?
N3 Sm2 S6 C31 163.2(6) . . . . ?
S4 Sm2 S6 C31 89.1(6) . . . . ?
S2 Sm2 S6 C31 -170.9(6) . . . . ?
S3 Sm2 S6 C31 -116.3(6) . . . . ?
S5 Sm2 S6 C31 -55.0(6) . . . . ?
N2 Sm1 N1 C41 -58.1(9) . . . . ?
S2 Sm1 N1 C41 35.4(14) . . . . ?
S1 Sm1 N1 C41 -128.6(9) . . . . ?
S1 Sm1 N1 C41 169.0(9) 3_665 . . . ?
S3 Sm1 N1 C41 87.9(9) . . . . ?
S5 Sm1 N1 C41 20.2(9) . . . . ?
N2 Sm1 N1 C37 130.9(9) . . . . ?
S2 Sm1 N1 C37 -135.5(8) . . . . ?
S1 Sm1 N1 C37 60.4(9) . . . . ?
S1 Sm1 N1 C37 -1.9(9) 3_665 . . . ?
S3 Sm1 N1 C37 -83.1(9) . . . . ?
S5 Sm1 N1 C37 -150.7(9) . . . . ?
N1 Sm1 N2 C42 162.0(9) . . . . ?
S2 Sm1 N2 C42 -0.9(9) . . . . ?
S1 Sm1 N2 C42 -93.9(8) . . . . ?
S1 Sm1 N2 C42 -116.0(8) 3_665 . . . ?
S3 Sm1 N2 C42 81.4(9) . . . . ?
S5 Sm1 N2 C42 71.0(8) . . . . ?
N1 Sm1 N2 C46 -29.7(9) . . . . ?
S2 Sm1 N2 C46 167.4(9) . . . . ?
S1 Sm1 N2 C46 74.4(9) . . . . ?
S1 Sm1 N2 C46 52.4(10) 3_665 . . . ?
S3 Sm1 N2 C46 -110.2(9) . . . . ?
S5 Sm1 N2 C46 -120.6(9) . . . . ?
N4 Sm2 N3 C47 -53.8(10) . . . . ?
S6 Sm2 N3 C47 -107.6(8) . . . . ?
S4 Sm2 N3 C47 8.6(8) . . . . ?
S2 Sm2 N3 C47 83.6(8) . . . . ?
S3 Sm2 N3 C47 160.2(8) . . . . ?
S5 Sm2 N3 C47 131.0(8) . . . . ?
N4 Sm2 N3 C51 125.5(9) . . . . ?
S6 Sm2 N3 C51 71.7(8) . . . . ?
S4 Sm2 N3 C51 -172.2(8) . . . . ?
S2 Sm2 N3 C51 -97.2(8) . . . . ?
S3 Sm2 N3 C51 -20.5(8) . . . . ?
S5 Sm2 N3 C51 -49.8(9) . . . . ?
N3 Sm2 N4 C52 -119.8(9) . . . . ?
S6 Sm2 N4 C52 -68.4(9) . . . . ?
S4 Sm2 N4 C52 177.7(9) . . . . ?
S2 Sm2 N4 C52 112.8(9) . . . . ?
S3 Sm2 N4 C52 16.1(10) . . . . ?
S5 Sm2 N4 C52 57.2(9) . . . . ?
N3 Sm2 N4 C56 74.0(12) . . . . ?
S6 Sm2 N4 C56 125.4(11) . . . . ?
S4 Sm2 N4 C56 11.5(10) . . . . ?
S2 Sm2 N4 C56 -53.4(11) . . . . ?
S3 Sm2 N4 C56 -150.1(9) . . . . ?
S5 Sm2 N4 C56 -109.0(11) . . . . ?
Sm1 S1 C1 C6 -115.3(9) . . . . ?
Sm1 S1 C1 C6 81.5(10) 3_665 . . . ?
Sm1 S1 C1 C2 65.1(10) . . . . ?
Sm1 S1 C1 C2 -98.1(9) 3_665 . . . ?
C6 C1 C2 C3 -3.1(17) . . . . ?
S1 C1 C2 C3 176.5(9) . . . . ?
C1 C2 C3 C4 2.2(18) . . . . ?
C2 C3 C4 C5 -0.4(19) . . . . ?
C3 C4 C5 C6 -0.4(19) . . . . ?
C2 C1 C6 C5 2.3(17) . . . . ?
S1 C1 C6 C5 -177.3(9) . . . . ?
C4 C5 C6 C1 -0.5(19) . . . . ?
Sm1 S2 C7 C8 154.8(8) . . . . ?
Sm2 S2 C7 C8 -94.4(10) . . . . ?
Sm1 S2 C7 C12 -29.2(12) . . . . ?
Sm2 S2 C7 C12 81.7(10) . . . . ?
C12 C7 C8 C9 0.5(18) . . . . ?
S2 C7 C8 C9 176.8(9) . . . . ?
C7 C8 C9 C10 -0.8(19) . . . . ?
C8 C9 C10 C11 -0.4(19) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C7 -2.2(19) . . . . ?
C8 C7 C12 C11 0.9(18) . . . . ?
S2 C7 C12 C11 -175.1(9) . . . . ?
Sm1 S3 C13 C18 -114.7(9) . . . . ?
Sm2 S3 C13 C18 -5.8(11) . . . . ?
Sm1 S3 C13 C14 68.1(10) . . . . ?
Sm2 S3 C13 C14 177.1(8) . . . . ?
C18 C13 C14 C15 1.0(17) . . . . ?
S3 C13 C14 C15 178.3(9) . . . . ?
C13 C14 C15 C16 -1.1(18) . . . . ?
C14 C15 C16 C17 0.7(19) . . . . ?
C15 C16 C17 C18 -0.1(19) . . . . ?
C14 C13 C18 C17 -0.4(17) . . . . ?
S3 C13 C18 C17 -177.6(9) . . . . ?
C16 C17 C18 C13 -0.1(18) . . . . ?
Sm1 S5 C19 C20 -86.9(11) . . . . ?
Sm2 S5 C19 C20 23.1(11) . . . . ?
Sm1 S5 C19 C24 91.9(10) . . . . ?
Sm2 S5 C19 C24 -158.0(9) . . . . ?
C24 C19 C20 C21 1.1(19) . . . . ?
S5 C19 C20 C21 180.0(10) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C20 C19 C24 C23 -0.7(19) . . . . ?
S5 C19 C24 C23 -179.6(10) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
Sm2 S4 C25 C26 20.9(12) . . . . ?
Sm2 S4 C25 C30 -162.4(8) . . . . ?
C30 C25 C26 C27 -2.5(18) . . . . ?
S4 C25 C26 C27 174.3(9) . . . . ?
C25 C26 C27 C28 1.0(19) . . . . ?
C26 C27 C28 C29 0.2(19) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
C26 C25 C30 C29 2.7(18) . . . . ?
S4 C25 C30 C29 -174.2(10) . . . . ?
Sm2 S6 C31 C32 -65.2(13) . . . . ?
Sm2 S6 C31 C36 119.7(10) . . . . ?
C36 C31 C32 C33 0(2) . . . . ?
S6 C31 C32 C33 -175.4(11) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
S6 C31 C36 C35 174.3(10) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
C41 N1 C37 C38 -0.7(18) . . . . ?
Sm1 N1 C37 C38 171.0(9) . . . . ?
N1 C37 C38 C39 1(2) . . . . ?
C37 C38 C39 C40 1.7(19) . . . . ?
C38 C39 C40 C41 -3.8(19) . . . . ?
C37 N1 C41 C40 -1.5(17) . . . . ?
Sm1 N1 C41 C40 -172.9(9) . . . . ?
C39 C40 C41 N1 4(2) . . . . ?
C46 N2 C42 C43 0.6(18) . . . . ?
Sm1 N2 C42 C43 170.0(9) . . . . ?
N2 C42 C43 C44 1.2(19) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C42 N2 C46 C45 -0.9(18) . . . . ?
Sm1 N2 C46 C45 -169.3(9) . . . . ?
C44 C45 C46 N2 -1(2) . . . . ?
C51 N3 C47 C48 -1.4(17) . . . . ?
Sm2 N3 C47 C48 177.9(9) . . . . ?
N3 C47 C48 C49 0.8(19) . . . . ?
C47 C48 C49 C50 1.4(19) . . . . ?
C48 C49 C50 C51 -3(2) . . . . ?
C47 N3 C51 C50 -0.2(16) . . . . ?
Sm2 N3 C51 C50 -179.5(8) . . . . ?
C49 C50 C51 N3 2.4(19) . . . . ?
C56 N4 C52 C53 3.3(19) . . . . ?
Sm2 N4 C52 C53 -164.4(10) . . . . ?
N4 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C52 N4 C56 C55 -5(2) . . . . ?
Sm2 N4 C56 C55 161.6(10) . . . . ?
C54 C55 C56 N4 4(2) . . . . ?
C60A O57A C58A C59A 132(5) . . . . ?
C58A O57A C60A C61A 138(4) . . . . ?
C60B O57B C58B C59B -168(5) . . . . ?
C58B O57B C60B C61B 95(6) . . . . ?
