#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320945.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_4320945
loop_
_publ_author_name
'Deborah Freedman'
'Anna Kornienko'
'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_fax         (732)-445-5312
_publ_contact_author_name        'John G. Brennan'
_publ_section_title
;
 Divalent Samarium Compounds with Heavier Chalcogenolate (EPh; E = Se, Te)
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2168
_journal_page_last               2171
_journal_paper_doi               10.1021/ic9913278
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36 H44 O3 Se4 Sm Zn'
_chemical_formula_weight         1056.27
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 114.81(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.666(2)
_cell_length_b                   16.270(3)
_cell_length_c                   12.002(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(5)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      13.9
_cell_volume                     1890.5(8)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ZORTEP/XPMA (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       omega-scan
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3639
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXL-76
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3441
_refine_ls_number_restraints     645
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+2.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2914
_reflns_number_total             3441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9913278.cif
_cod_data_source_block           smsez
_cod_database_code               4320945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm -0.00318(6) -0.12259(4) -0.06526(5) 0.02851(15) Uani 1 1 d U . .
Zn1 Zn -0.09206(13) 0.07577(8) 0.00166(11) 0.0291(3) Uani 1 1 d U . .
Se1 Se 0.14902(12) 0.02494(7) 0.11668(10) 0.0334(3) Uani 1 1 d U . .
Se2 Se -0.12092(11) 0.06214(7) -0.21291(10) 0.0296(3) Uani 1 1 d U . .
Se3 Se -0.24639(12) -0.04156(7) -0.01420(10) 0.0304(3) Uani 1 1 d U . .
Se4 Se 0.14746(12) -0.29268(7) -0.06585(10) 0.0317(3) Uani 1 1 d U . .
O1 O -0.2103(9) -0.1843(5) -0.2353(7) 0.0402(19) Uani 1 1 d U . .
O2 O 0.1295(7) -0.0991(5) -0.1920(7) 0.0337(18) Uani 1 1 d U . .
O3 O 0.0939(9) -0.1864(5) 0.1461(7) 0.046(2) Uani 1 1 d U . .
C1 C 0.2603(11) 0.0806(7) 0.0467(11) 0.038(3) Uani 1 1 d U . .
C2 C 0.4018(12) 0.0615(8) 0.0967(12) 0.044(3) Uani 1 1 d U . .
H2 H 0.4400 0.0220 0.1605 0.053 Uiso 1 1 calc R . .
C3 C 0.4860(13) 0.1027(8) 0.0494(13) 0.047(3) Uani 1 1 d U . .
H3 H 0.5819 0.0905 0.0828 0.057 Uiso 1 1 calc R . .
C4 C 0.4349(14) 0.1583(10) -0.0407(14) 0.057(3) Uani 1 1 d U . .
H4 H 0.4930 0.1849 -0.0716 0.069 Uiso 1 1 calc R . .
C5 C 0.2968(14) 0.1758(9) -0.0872(13) 0.053(3) Uani 1 1 d U . .
H5 H 0.2591 0.2153 -0.1510 0.063 Uiso 1 1 calc R . .
C6 C 0.2111(12) 0.1373(8) -0.0435(12) 0.043(3) Uani 1 1 d U . .
H6 H 0.1157 0.1509 -0.0776 0.052 Uiso 1 1 calc R . .
C7 C -0.3145(11) 0.0744(7) -0.3215(10) 0.032(2) Uani 1 1 d U . .
C8 C -0.4132(13) 0.0980(7) -0.2807(12) 0.039(3) Uani 1 1 d U . .
H8 H -0.3870 0.1084 -0.1960 0.047 Uiso 1 1 calc R . .
C9 C -0.5491(13) 0.1064(9) -0.3631(12) 0.046(3) Uani 1 1 d U . .
H9 H -0.6161 0.1237 -0.3353 0.055 Uiso 1 1 calc R . .
C10 C -0.5888(14) 0.0896(10) -0.4872(12) 0.055(3) Uani 1 1 d U . .
H10 H -0.6833 0.0923 -0.5436 0.065 Uiso 1 1 calc R . .
C11 C -0.4905(14) 0.0694(10) -0.5259(12) 0.057(3) Uani 1 1 d U . .
H11 H -0.5157 0.0617 -0.6111 0.068 Uiso 1 1 calc R . .
C12 C -0.3548(13) 0.0599(8) -0.4441(10) 0.040(3) Uani 1 1 d U . .
H12 H -0.2883 0.0430 -0.4729 0.048 Uiso 1 1 calc R . .
C13 C -0.2599(15) -0.0641(8) 0.1354(13) 0.048(3) Uani 1 1 d U . .
C14 C -0.1751(18) -0.0262(9) 0.2458(12) 0.060(3) Uani 1 1 d U . .
H14 H -0.1087 0.0132 0.2471 0.072 Uiso 1 1 calc R . .
C15 C -0.187(2) -0.0451(12) 0.3529(16) 0.087(4) Uani 1 1 d U . .
H15 H -0.1260 -0.0216 0.4290 0.104 Uiso 1 1 calc R . .
C16 C -0.290(2) -0.0999(12) 0.3458(19) 0.096(5) Uani 1 1 d U . .
H16 H -0.3018 -0.1108 0.4184 0.115 Uiso 1 1 calc R . .
C17 C -0.370(2) -0.1366(11) 0.2460(17) 0.081(4) Uani 1 1 d U . .
H17 H -0.4352 -0.1760 0.2466 0.097 Uiso 1 1 calc R . .
C18 C -0.3586(15) -0.1172(10) 0.1344(13) 0.056(3) Uani 1 1 d U . .
H18 H -0.4203 -0.1415 0.0594 0.067 Uiso 1 1 calc R . .
C19 C 0.1084(11) -0.3084(7) -0.2374(9) 0.029(2) Uani 1 1 d U . .
C20 C 0.2171(12) -0.3032(7) -0.2725(11) 0.035(2) Uani 1 1 d U . .
H20 H 0.3085 -0.2927 -0.2132 0.042 Uiso 1 1 calc R . .
C21 C 0.1903(13) -0.3137(8) -0.3946(12) 0.043(3) Uani 1 1 d U . .
H21 H 0.2638 -0.3098 -0.4193 0.052 Uiso 1 1 calc R . .
C22 C 0.0585(14) -0.3296(9) -0.4810(12) 0.050(3) Uani 1 1 d U . .
H22 H 0.0401 -0.3369 -0.5650 0.060 Uiso 1 1 calc R . .
C23 C -0.0445(15) -0.3347(10) -0.4430(13) 0.058(3) Uani 1 1 d U . .
H23 H -0.1357 -0.3451 -0.5026 0.070 Uiso 1 1 calc R . .
C24 C -0.0236(13) -0.3256(8) -0.3236(11) 0.044(3) Uani 1 1 d U . .
H24 H -0.0980 -0.3309 -0.3002 0.053 Uiso 1 1 calc R . .
C25 C -0.2951(17) -0.1547(11) -0.3523(14) 0.071(4) Uani 1 1 d U . .
H25A H -0.2982 -0.1930 -0.4175 0.085 Uiso 1 1 calc R . .
H25B H -0.2652 -0.0997 -0.3671 0.085 Uiso 1 1 calc R . .
C26 C -0.433(2) -0.1509(14) -0.343(2) 0.108(6) Uani 1 1 d U . .
H26A H -0.4424 -0.0984 -0.3055 0.129 Uiso 1 1 calc R . .
H26B H -0.5106 -0.1559 -0.4252 0.129 Uiso 1 1 calc R . .
C27 C -0.432(2) -0.2199(14) -0.266(2) 0.106(5) Uani 1 1 d U . .
H27A H -0.4726 -0.2044 -0.2087 0.127 Uiso 1 1 calc R . .
H27B H -0.4837 -0.2670 -0.3164 0.127 Uiso 1 1 calc R . .
C28 C -0.2873(17) -0.2403(10) -0.1997(18) 0.075(4) Uani 1 1 d U . .
H28A H -0.2600 -0.2364 -0.1102 0.090 Uiso 1 1 calc R . .
H28B H -0.2702 -0.2971 -0.2192 0.090 Uiso 1 1 calc R . .
C29 C 0.2773(13) -0.0958(8) -0.1360(12) 0.047(3) Uani 1 1 d U . .
H29A H 0.3168 -0.1516 -0.1300 0.057 Uiso 1 1 calc R . .
H29B H 0.3111 -0.0721 -0.0526 0.057 Uiso 1 1 calc R . .
C30 C 0.3177(16) -0.0422(12) -0.2175(15) 0.071(4) Uani 1 1 d U . .
H30A H 0.3203 0.0164 -0.1946 0.085 Uiso 1 1 calc R . .
H30B H 0.4090 -0.0582 -0.2136 0.085 Uiso 1 1 calc R . .
C31 C 0.2119(17) -0.0571(13) -0.3349(15) 0.079(4) Uani 1 1 d U . .
H31A H 0.2413 -0.1004 -0.3769 0.094 Uiso 1 1 calc R . .
H31B H 0.1924 -0.0064 -0.3850 0.094 Uiso 1 1 calc R . .
C32 C 0.0832(14) -0.0845(9) -0.3213(12) 0.050(3) Uani 1 1 d U . .
H32A H 0.0116 -0.0411 -0.3497 0.060 Uiso 1 1 calc R . .
H32B H 0.0449 -0.1353 -0.3688 0.060 Uiso 1 1 calc R . .
C33 C 0.2422(15) -0.1928(10) 0.2123(13) 0.060(3) Uani 1 1 d U . .
H33A H 0.2888 -0.1543 0.1780 0.072 Uiso 1 1 calc R . .
H33B H 0.2731 -0.2494 0.2063 0.072 Uiso 1 1 calc R . .
C34 C 0.276(2) -0.1716(12) 0.3435(15) 0.088(5) Uani 1 1 d U . .
H34A H 0.3209 -0.2187 0.3980 0.106 Uiso 1 1 calc R . .
H34B H 0.3390 -0.1237 0.3702 0.106 Uiso 1 1 calc R . .
C35 C 0.1432(19) -0.1521(10) 0.3470(13) 0.076(4) Uani 1 1 d U . .
H35A H 0.1270 -0.0921 0.3423 0.091 Uiso 1 1 calc R . .
H35B H 0.1399 -0.1735 0.4229 0.091 Uiso 1 1 calc R . .
C36 C 0.0390(17) -0.1947(9) 0.2359(11) 0.058(3) Uani 1 1 d U . .
H36A H 0.0298 -0.2533 0.2533 0.070 Uiso 1 1 calc R . .
H36B H -0.0526 -0.1679 0.2077 0.070 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Sm1 O2 95.5(2) . . ?
O1 Sm1 O3 120.2(3) . . ?
O2 Sm1 O3 125.1(3) . . ?
O1 Sm1 Se3 79.2(2) . . ?
O2 Sm1 Se3 140.00(17) . . ?
O3 Sm1 Se3 90.0(2) . . ?
O1 Sm1 Se1 151.7(2) . . ?
O2 Sm1 Se1 92.65(17) . . ?
O3 Sm1 Se1 75.2(2) . . ?
Se3 Sm1 Se1 77.22(3) . . ?
O1 Sm1 Se4 85.6(2) . . ?
O2 Sm1 Se4 73.66(17) . . ?
O3 Sm1 Se4 69.7(2) . . ?
Se3 Sm1 Se4 143.80(3) . . ?
Se1 Sm1 Se4 122.68(3) . . ?
O1 Sm1 Se2 85.64(19) . . ?
O2 Sm1 Se2 74.41(17) . . ?
O3 Sm1 Se2 141.4(2) . . ?
Se3 Sm1 Se2 65.69(3) . . ?
Se1 Sm1 Se2 70.56(3) . . ?
Se4 Sm1 Se2 145.83(3) . . ?
Se4 Zn1 Se2 117.96(6) 2 . ?
Se4 Zn1 Se3 117.47(6) 2 . ?
Se2 Zn1 Se3 93.59(6) . . ?
Se4 Zn1 Se1 116.60(6) 2 . ?
Se2 Zn1 Se1 101.29(6) . . ?
Se3 Zn1 Se1 106.53(6) . . ?
C1 Se1 Zn1 106.3(3) . . ?
C1 Se1 Sm1 106.4(4) . . ?
Zn1 Se1 Sm1 76.14(4) . . ?
C7 Se2 Zn1 108.9(3) . . ?
C7 Se2 Sm1 119.4(3) . . ?
Zn1 Se2 Sm1 71.53(4) . . ?
C13 Se3 Zn1 112.9(4) . . ?
C13 Se3 Sm1 119.5(4) . . ?
Zn1 Se3 Sm1 76.44(4) . . ?
C19 Se4 Zn1 104.4(3) . 2_545 ?
C19 Se4 Sm1 103.4(3) . . ?
Zn1 Se4 Sm1 124.86(5) 2_545 . ?
C25 O1 C28 108.3(12) . . ?
C25 O1 Sm1 131.1(9) . . ?
C28 O1 Sm1 116.1(9) . . ?
C29 O2 C32 108.2(9) . . ?
C29 O2 Sm1 120.8(7) . . ?
C32 O2 Sm1 131.0(7) . . ?
C36 O3 C33 106.1(10) . . ?
C36 O3 Sm1 132.0(8) . . ?
C33 O3 Sm1 118.4(8) . . ?
C6 C1 C2 118.7(12) . . ?
C6 C1 Se1 124.3(9) . . ?
C2 C1 Se1 116.9(10) . . ?
C1 C2 C3 118.1(13) . . ?
C4 C3 C2 122.2(13) . . ?
C3 C4 C5 118.3(14) . . ?
C4 C5 C6 121.4(14) . . ?
C1 C6 C5 121.2(12) . . ?
C12 C7 C8 119.0(11) . . ?
C12 C7 Se2 118.1(8) . . ?
C8 C7 Se2 122.9(9) . . ?
C9 C8 C7 119.9(12) . . ?
C8 C9 C10 120.3(12) . . ?
C11 C10 C9 118.9(13) . . ?
C10 C11 C12 121.1(12) . . ?
C7 C12 C11 120.7(12) . . ?
C18 C13 C14 118.7(13) . . ?
C18 C13 Se3 118.8(11) . . ?
C14 C13 Se3 122.5(11) . . ?
C15 C14 C13 120.8(17) . . ?
C14 C15 C16 117.7(18) . . ?
C17 C16 C15 123.5(18) . . ?
C16 C17 C18 119.1(18) . . ?
C13 C18 C17 120.1(16) . . ?
C24 C19 C20 120.1(11) . . ?
C24 C19 Se4 121.3(9) . . ?
C20 C19 Se4 118.5(8) . . ?
C21 C20 C19 119.0(11) . . ?
C22 C21 C20 121.0(12) . . ?
C23 C22 C21 118.2(13) . . ?
C22 C23 C24 123.3(14) . . ?
C23 C24 C19 118.4(13) . . ?
O1 C25 C26 100.2(13) . . ?
C27 C26 C25 105.3(17) . . ?
C28 C27 C26 104.7(17) . . ?
O1 C28 C27 107.9(15) . . ?
O2 C29 C30 106.0(11) . . ?
C31 C30 C29 102.9(13) . . ?
C30 C31 C32 108.9(13) . . ?
O2 C32 C31 104.4(11) . . ?
O3 C33 C34 106.6(14) . . ?
C35 C34 C33 105.7(14) . . ?
C34 C35 C36 103.8(14) . . ?
O3 C36 C35 104.0(13) . . ?
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 O1 2.504(8) . ?
Sm1 O2 2.505(7) . ?
Sm1 O3 2.526(8) . ?
Sm1 Se3 3.1898(13) . ?
Sm1 Se1 3.1923(13) . ?
Sm1 Se4 3.2010(13) . ?
Sm1 Se2 3.4470(13) . ?
Zn1 Se4 2.4299(17) 2 ?
Zn1 Se2 2.4725(17) . ?
Zn1 Se3 2.4749(16) . ?
Zn1 Se1 2.4942(17) . ?
Se1 C1 1.942(12) . ?
Se2 C7 1.934(11) . ?
Se3 C13 1.897(13) . ?
Se4 C19 1.940(11) . ?
Se4 Zn1 2.4299(17) 2_545 ?
O1 C25 1.399(17) . ?
O1 C28 1.407(17) . ?
O2 C29 1.432(14) . ?
O2 C32 1.437(14) . ?
O3 C36 1.433(15) . ?
O3 C33 1.445(16) . ?
C1 C6 1.349(17) . ?
C1 C2 1.405(16) . ?
C2 C3 1.416(18) . ?
C3 C4 1.338(19) . ?
C4 C5 1.368(19) . ?
C5 C6 1.381(18) . ?
C7 C12 1.370(15) . ?
C7 C8 1.389(16) . ?
C8 C9 1.376(17) . ?
C9 C10 1.394(18) . ?
C10 C11 1.353(18) . ?
C11 C12 1.375(17) . ?
C13 C18 1.357(19) . ?
C13 C14 1.40(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.39(3) . ?
C16 C17 1.29(3) . ?
C17 C18 1.43(2) . ?
C19 C24 1.381(16) . ?
C19 C20 1.392(15) . ?
C20 C21 1.382(17) . ?
C21 C22 1.377(18) . ?
C22 C23 1.357(17) . ?
C23 C24 1.363(18) . ?
C25 C26 1.52(3) . ?
C26 C27 1.45(3) . ?
C27 C28 1.44(2) . ?
C29 C30 1.502(19) . ?
C30 C31 1.41(2) . ?
C31 C32 1.516(18) . ?
C33 C34 1.50(2) . ?
C34 C35 1.47(2) . ?
C35 C36 1.50(2) . ?
loop_
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Se4 Zn1 Se1 C1 -81.6(4) 2 . . . ?
Se2 Zn1 Se1 C1 47.8(4) . . . . ?
Se3 Zn1 Se1 C1 145.0(4) . . . . ?
Se4 Zn1 Se1 Sm1 175.06(6) 2 . . . ?
Se2 Zn1 Se1 Sm1 -55.55(5) . . . . ?
Se3 Zn1 Se1 Sm1 41.69(5) . . . . ?
O1 Sm1 Se1 C1 -99.6(5) . . . . ?
O2 Sm1 Se1 C1 7.2(4) . . . . ?
O3 Sm1 Se1 C1 132.8(4) . . . . ?
Se3 Sm1 Se1 C1 -133.7(3) . . . . ?
Se4 Sm1 Se1 C1 79.4(4) . . . . ?
Se2 Sm1 Se1 C1 -65.3(3) . . . . ?
O1 Sm1 Se1 Zn1 3.6(4) . . . . ?
O2 Sm1 Se1 Zn1 110.40(17) . . . . ?
O3 Sm1 Se1 Zn1 -123.9(2) . . . . ?
Se3 Sm1 Se1 Zn1 -30.48(4) . . . . ?
Se4 Sm1 Se1 Zn1 -177.36(4) . . . . ?
Se2 Sm1 Se1 Zn1 37.96(4) . . . . ?
Se4 Zn1 Se2 C7 -64.4(4) 2 . . . ?
Se3 Zn1 Se2 C7 59.4(4) . . . . ?
Se1 Zn1 Se2 C7 167.1(4) . . . . ?
Se4 Zn1 Se2 Sm1 179.93(7) 2 . . . ?
Se3 Zn1 Se2 Sm1 -56.24(4) . . . . ?
Se1 Zn1 Se2 Sm1 51.41(5) . . . . ?
O1 Sm1 Se2 C7 23.3(4) . . . . ?
O2 Sm1 Se2 C7 120.2(4) . . . . ?
O3 Sm1 Se2 C7 -112.4(5) . . . . ?
Se3 Sm1 Se2 C7 -56.8(4) . . . . ?
Se1 Sm1 Se2 C7 -141.2(4) . . . . ?
Se4 Sm1 Se2 C7 98.9(4) . . . . ?
O1 Sm1 Se2 Zn1 125.01(19) . . . . ?
O2 Sm1 Se2 Zn1 -138.02(18) . . . . ?
O3 Sm1 Se2 Zn1 -10.6(3) . . . . ?
Se3 Sm1 Se2 Zn1 44.94(4) . . . . ?
Se1 Sm1 Se2 Zn1 -39.43(4) . . . . ?
Se4 Sm1 Se2 Zn1 -159.39(6) . . . . ?
Se4 Zn1 Se3 C13 -57.9(4) 2 . . . ?
Se2 Zn1 Se3 C13 177.9(4) . . . . ?
Se1 Zn1 Se3 C13 75.0(4) . . . . ?
Se4 Zn1 Se3 Sm1 -174.56(6) 2 . . . ?
Se2 Zn1 Se3 Sm1 61.24(4) . . . . ?
Se1 Zn1 Se3 Sm1 -41.66(5) . . . . ?
O1 Sm1 Se3 C13 117.6(5) . . . . ?
O2 Sm1 Se3 C13 -156.8(6) . . . . ?
O3 Sm1 Se3 C13 -3.3(5) . . . . ?
Se1 Sm1 Se3 C13 -78.1(5) . . . . ?
Se4 Sm1 Se3 C13 50.7(5) . . . . ?
Se2 Sm1 Se3 C13 -152.4(5) . . . . ?
O1 Sm1 Se3 Zn1 -133.61(19) . . . . ?
O2 Sm1 Se3 Zn1 -48.0(3) . . . . ?
O3 Sm1 Se3 Zn1 105.5(2) . . . . ?
Se1 Sm1 Se3 Zn1 30.70(4) . . . . ?
Se4 Sm1 Se3 Zn1 159.55(6) . . . . ?
Se2 Sm1 Se3 Zn1 -43.52(4) . . . . ?
O1 Sm1 Se4 C19 50.0(4) . . . . ?
O2 Sm1 Se4 C19 -47.1(4) . . . . ?
O3 Sm1 Se4 C19 174.5(4) . . . . ?
Se3 Sm1 Se4 C19 114.9(3) . . . . ?
Se1 Sm1 Se4 C19 -129.6(3) . . . . ?
Se2 Sm1 Se4 C19 -25.6(3) . . . . ?
O1 Sm1 Se4 Zn1 -68.51(19) . . . 2_545 ?
O2 Sm1 Se4 Zn1 -165.58(18) . . . 2_545 ?
O3 Sm1 Se4 Zn1 56.0(2) . . . 2_545 ?
Se3 Sm1 Se4 Zn1 -3.61(10) . . . 2_545 ?
Se1 Sm1 Se4 Zn1 111.94(6) . . . 2_545 ?
Se2 Sm1 Se4 Zn1 -144.12(6) . . . 2_545 ?
O2 Sm1 O1 C25 -54.6(12) . . . . ?
O3 Sm1 O1 C25 169.0(12) . . . . ?
Se3 Sm1 O1 C25 85.3(12) . . . . ?
Se1 Sm1 O1 C25 51.5(13) . . . . ?
Se4 Sm1 O1 C25 -127.7(12) . . . . ?
Se2 Sm1 O1 C25 19.3(12) . . . . ?
O2 Sm1 O1 C28 152.3(9) . . . . ?
O3 Sm1 O1 C28 15.8(10) . . . . ?
Se3 Sm1 O1 C28 -67.8(9) . . . . ?
Se1 Sm1 O1 C28 -101.6(10) . . . . ?
Se4 Sm1 O1 C28 79.2(9) . . . . ?
Se2 Sm1 O1 C28 -133.9(9) . . . . ?
O1 Sm1 O2 C29 -154.1(8) . . . . ?
O3 Sm1 O2 C29 -20.8(9) . . . . ?
Se3 Sm1 O2 C29 126.2(7) . . . . ?
Se1 Sm1 O2 C29 53.0(8) . . . . ?
Se4 Sm1 O2 C29 -70.3(8) . . . . ?
Se2 Sm1 O2 C29 122.0(8) . . . . ?
O1 Sm1 O2 C32 28.1(10) . . . . ?
O3 Sm1 O2 C32 161.5(10) . . . . ?
Se3 Sm1 O2 C32 -51.6(11) . . . . ?
Se1 Sm1 O2 C32 -124.7(10) . . . . ?
Se4 Sm1 O2 C32 111.9(10) . . . . ?
Se2 Sm1 O2 C32 -55.8(10) . . . . ?
O1 Sm1 O3 C36 -66.0(11) . . . . ?
O2 Sm1 O3 C36 170.9(10) . . . . ?
Se3 Sm1 O3 C36 11.4(11) . . . . ?
Se1 Sm1 O3 C36 88.2(11) . . . . ?
Se4 Sm1 O3 C36 -137.9(11) . . . . ?
Se2 Sm1 O3 C36 60.2(12) . . . . ?
O1 Sm1 O3 C33 138.3(9) . . . . ?
O2 Sm1 O3 C33 15.2(10) . . . . ?
Se3 Sm1 O3 C33 -144.3(9) . . . . ?
Se1 Sm1 O3 C33 -67.5(9) . . . . ?
Se4 Sm1 O3 C33 66.3(9) . . . . ?
Se2 Sm1 O3 C33 -95.6(9) . . . . ?
Zn1 Se1 C1 C6 2.1(12) . . . . ?
Sm1 Se1 C1 C6 82.0(11) . . . . ?
Zn1 Se1 C1 C2 -179.7(8) . . . . ?
Sm1 Se1 C1 C2 -99.7(9) . . . . ?
C6 C1 C2 C3 -0.2(18) . . . . ?
Se1 C1 C2 C3 -178.5(9) . . . . ?
C1 C2 C3 C4 -0.3(19) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
Se1 C1 C6 C5 178.6(10) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
Zn1 Se2 C7 C12 -172.9(9) . . . . ?
Sm1 Se2 C7 C12 -93.9(9) . . . . ?
Zn1 Se2 C7 C8 7.9(11) . . . . ?
Sm1 Se2 C7 C8 86.8(10) . . . . ?
C12 C7 C8 C9 0.1(18) . . . . ?
Se2 C7 C8 C9 179.3(10) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 -4(2) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
Se2 C7 C12 C11 -178.5(12) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
Zn1 Se3 C13 C18 168.8(10) . . . . ?
Sm1 Se3 C13 C18 -104.3(11) . . . . ?
Zn1 Se3 C13 C14 -9.1(13) . . . . ?
Sm1 Se3 C13 C14 77.9(12) . . . . ?
C18 C13 C14 C15 3(2) . . . . ?
Se3 C13 C14 C15 -179.0(12) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C17 4(3) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
Se3 C13 C18 C17 178.9(12) . . . . ?
C16 C17 C18 C13 4(3) . . . . ?
Zn1 Se4 C19 C24 62.9(10) 2_545 . . . ?
Sm1 Se4 C19 C24 -69.0(10) . . . . ?
Zn1 Se4 C19 C20 -116.1(9) 2_545 . . . ?
Sm1 Se4 C19 C20 112.0(9) . . . . ?
C24 C19 C20 C21 1.5(18) . . . . ?
Se4 C19 C20 C21 -179.5(9) . . . . ?
C19 C20 C21 C22 -0.5(19) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C19 2(2) . . . . ?
C20 C19 C24 C23 -2.0(19) . . . . ?
Se4 C19 C24 C23 179.0(11) . . . . ?
C28 O1 C25 C26 35.9(17) . . . . ?
Sm1 O1 C25 C26 -118.8(13) . . . . ?
O1 C25 C26 C27 -34.4(19) . . . . ?
C25 C26 C27 C28 20(2) . . . . ?
C25 O1 C28 C27 -25(2) . . . . ?
Sm1 O1 C28 C27 134.1(14) . . . . ?
C26 C27 C28 O1 1(2) . . . . ?
C32 O2 C29 C30 25.7(14) . . . . ?
Sm1 O2 C29 C30 -152.5(9) . . . . ?
O2 C29 C30 C31 -31.4(18) . . . . ?
C29 C30 C31 C32 25(2) . . . . ?
C29 O2 C32 C31 -9.9(15) . . . . ?
Sm1 O2 C32 C31 168.1(10) . . . . ?
C30 C31 C32 O2 -11(2) . . . . ?
C36 O3 C33 C34 -22.1(16) . . . . ?
Sm1 O3 C33 C34 139.4(11) . . . . ?
O3 C33 C34 C35 -0.9(18) . . . . ?
C33 C34 C35 C36 22.2(18) . . . . ?
C33 O3 C36 C35 36.0(14) . . . . ?
Sm1 O3 C36 C35 -121.9(11) . . . . ?
C34 C35 C36 O3 -36.0(15) . . . . ?
