#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:06:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315176.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_4315176
loop_
_publ_author_name
'Igor L. Fedushkin'
'Olga V. Maslova'
'Markus Hummert'
'Herbert Schumann'
_publ_section_title
;
 One- and Two-Electron-Transfer Reactions of (dpp-Bian)Sm(dme)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2901
_journal_page_last               2910
_journal_paper_doi               10.1021/ic902439x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C47 H66 I N3 O4 S2 Sm'
_chemical_formula_weight         1078.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 139.806(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.918(5)
_cell_length_b                   16.717(5)
_cell_length_c                   28.031(5)
_cell_measurement_reflns_used    24431
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.4109
_cell_measurement_theta_min      2.9918
_cell_volume                     10862(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 - J. Appl. Cryst. (1999) 32, 115-119'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.3031
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            59890
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
 Platon SQUEEZE proceedure was applied to a highly disordered dme molecule
 Although it want appear in the structure is contained in
 SFAC in order to get the right values.
;
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         15786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0413
_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)+(0.0589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                11383
_reflns_number_total             15786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902439x_si_004.cif
_cod_data_source_block           xmh212
_cod_database_code               4315176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21644(12) 0.23988(18) 0.82897(17) 0.0200(6) Uani 1 1 d . . .
C2 C 0.27203(12) 0.20770(18) 0.87012(16) 0.0201(6) Uani 1 1 d . . .
C3 C 0.31657(13) 0.26639(19) 0.92772(17) 0.0239(6) Uani 1 1 d . . .
C4 C 0.28611(13) 0.33180(18) 0.91819(17) 0.0222(6) Uani 1 1 d . . .
C5 C 0.22588(13) 0.31805(18) 0.86066(17) 0.0215(6) Uani 1 1 d . . .
C6 C 0.19167(15) 0.37618(19) 0.84783(19) 0.0278(7) Uani 1 1 d . . .
H6 H 0.1512 0.3687 0.8113 0.033 Uiso 1 1 calc R . .
C7 C 0.21815(16) 0.4470(2) 0.8903(2) 0.0331(8) Uani 1 1 d . . .
H7 H 0.1944 0.4876 0.8803 0.040 Uiso 1 1 calc R . .
C8 C 0.27611(16) 0.4601(2) 0.9448(2) 0.0321(8) Uani 1 1 d . . .
H8 H 0.2919 0.5090 0.9716 0.039 Uiso 1 1 calc R . .
C9 C 0.31276(15) 0.40060(19) 0.96137(19) 0.0267(7) Uani 1 1 d . . .
C10 C 0.37439(16) 0.4027(2) 1.0186(2) 0.0337(8) Uani 1 1 d . . .
H10 H 0.3949 0.4481 1.0498 0.040 Uiso 1 1 calc R . .
C11 C 0.40363(15) 0.3394(2) 1.0281(2) 0.0362(8) Uani 1 1 d . . .
H11 H 0.4445 0.3419 1.0666 0.043 Uiso 1 1 calc R . .
C12 C 0.37585(14) 0.2706(2) 0.98355(19) 0.0310(7) Uani 1 1 d . . .
H12 H 0.3976 0.2277 0.9918 0.037 Uiso 1 1 calc R . .
C13 C 0.33259(13) 0.09948(18) 0.90771(18) 0.0237(6) Uani 1 1 d . . .
C14 C 0.36348(14) 0.0990(2) 0.89505(19) 0.0288(7) Uani 1 1 d . . .
C15 C 0.41631(15) 0.0582(2) 0.9458(2) 0.0359(8) Uani 1 1 d . . .
H15 H 0.4381 0.0574 0.9385 0.043 Uiso 1 1 calc R . .
C16 C 0.43728(15) 0.0194(2) 1.0058(2) 0.0383(9) Uani 1 1 d . . .
H16 H 0.4726 -0.0093 1.0386 0.046 Uiso 1 1 calc R . .
C17 C 0.40685(15) 0.0221(2) 1.0182(2) 0.0344(8) Uani 1 1 d . . .
H17 H 0.4223 -0.0034 1.0608 0.041 Uiso 1 1 calc R . .
C18 C 0.35399(14) 0.0615(2) 0.96988(19) 0.0289(7) Uani 1 1 d . . .
C19 C 0.32260(16) 0.0628(3) 0.9867(2) 0.0416(9) Uani 1 1 d . . .
H19 H 0.2838 0.0875 0.9434 0.050 Uiso 1 1 calc R . .
C20 C 0.3133(2) -0.0202(3) 0.9981(3) 0.0574(12) Uani 1 1 d . . .
H20A H 0.2941 -0.0539 0.9556 0.086 Uiso 1 1 calc R . .
H20B H 0.2893 -0.0164 1.0032 0.086 Uiso 1 1 calc R . .
H20C H 0.3507 -0.0437 1.0431 0.086 Uiso 1 1 calc R . .
C21 C 0.3550(2) 0.1144(3) 1.0549(3) 0.0547(12) Uani 1 1 d . . .
H21A H 0.3928 0.0905 1.0985 0.082 Uiso 1 1 calc R . .
H21B H 0.3326 0.1173 1.0626 0.082 Uiso 1 1 calc R . .
H21C H 0.3603 0.1684 1.0473 0.082 Uiso 1 1 calc R . .
C22 C 0.34290(16) 0.1443(3) 0.8313(2) 0.0413(9) Uani 1 1 d . . .
H22 H 0.3010 0.1565 0.7948 0.050 Uiso 1 1 calc R . .
C23 C 0.3491(2) 0.0963(3) 0.7915(3) 0.0617(13) Uani 1 1 d . . .
H23A H 0.3901 0.0894 0.8242 0.093 Uiso 1 1 calc R . .
H23B H 0.3301 0.1248 0.7467 0.093 Uiso 1 1 calc R . .
H23C H 0.3311 0.0437 0.7780 0.093 Uiso 1 1 calc R . .
C24 C 0.3746(3) 0.2233(3) 0.8567(3) 0.0701(15) Uani 1 1 d . . .
H24A H 0.3640 0.2591 0.8727 0.105 Uiso 1 1 calc R . .
H24B H 0.3638 0.2481 0.8158 0.105 Uiso 1 1 calc R . .
H24C H 0.4163 0.2138 0.8981 0.105 Uiso 1 1 calc R . .
C25 C 0.11779(12) 0.22620(18) 0.74912(17) 0.0220(6) Uani 1 1 d . . .
C26 C 0.07895(14) 0.2774(2) 0.68893(19) 0.0286(7) Uani 1 1 d . . .
C27 C 0.03185(14) 0.3058(2) 0.6691(2) 0.0324(8) Uani 1 1 d . . .
H27 H 0.0048 0.3406 0.6279 0.039 Uiso 1 1 calc R . .
C28 C 0.02431(16) 0.2842(2) 0.7083(2) 0.0373(8) Uani 1 1 d . . .
H28 H -0.0068 0.3059 0.6957 0.045 Uiso 1 1 calc R . .
C29 C 0.06178(16) 0.2310(2) 0.7659(2) 0.0379(9) Uani 1 1 d . . .
H29 H 0.0553 0.2146 0.7915 0.045 Uiso 1 1 calc R . .
C30 C 0.10878(13) 0.2008(2) 0.78727(18) 0.0256(7) Uani 1 1 d . . .
C31 C 0.14886(16) 0.1412(2) 0.8502(2) 0.0329(8) Uani 1 1 d . . .
H31 H 0.1720 0.1149 0.8472 0.040 Uiso 1 1 calc R . .
C32 C 0.11556(19) 0.0753(2) 0.8440(2) 0.0424(9) Uani 1 1 d . . .
H32A H 0.0950 0.0987 0.8511 0.064 Uiso 1 1 calc R . .
H32B H 0.1427 0.0347 0.8820 0.064 Uiso 1 1 calc R . .
H32C H 0.0877 0.0505 0.7950 0.064 Uiso 1 1 calc R . .
C33 C 0.19081(18) 0.1822(2) 0.9250(2) 0.0435(9) Uani 1 1 d . . .
H33A H 0.2127 0.2228 0.9290 0.065 Uiso 1 1 calc R . .
H33B H 0.2174 0.1424 0.9643 0.065 Uiso 1 1 calc R . .
H33C H 0.1693 0.2077 0.9299 0.065 Uiso 1 1 calc R . .
C34 C 0.0860(2) 0.3034(3) 0.6443(3) 0.0534(13) Uani 1 1 d . . .
H34 H 0.1186 0.2724 0.6619 0.064 Uiso 1 1 calc R . .
C35 C 0.0321(3) 0.2862(3) 0.5627(3) 0.0703(16) Uani 1 1 d . . .
H35A H 0.0221 0.2294 0.5560 0.105 Uiso 1 1 calc R . .
H35B H 0.0391 0.2990 0.5360 0.105 Uiso 1 1 calc R . .
H35C H 0.0001 0.3189 0.5435 0.105 Uiso 1 1 calc R . .
C36 C 0.1008(2) 0.3929(4) 0.6555(3) 0.0749(18) Uani 1 1 d . . .
H36A H 0.0681 0.4246 0.6352 0.112 Uiso 1 1 calc R . .
H36B H 0.1088 0.4070 0.6300 0.112 Uiso 1 1 calc R . .
H36C H 0.1349 0.4041 0.7084 0.112 Uiso 1 1 calc R . .
C37 C 0.05777(13) -0.0124(2) 0.61498(18) 0.0290(7) Uani 1 1 d . . .
C38 C -0.03103(19) -0.0439(3) 0.5704(3) 0.0590(14) Uani 1 1 d . . .
H38A H -0.0172 -0.0026 0.6059 0.089 Uiso 1 1 calc R . .
H38B H -0.0375 -0.0938 0.5817 0.089 Uiso 1 1 calc R . .
H38C H -0.0673 -0.0265 0.5203 0.089 Uiso 1 1 calc R . .
C39 C -0.00010(16) -0.1259(2) 0.5319(2) 0.0453(10) Uani 1 1 d . . .
H39A H 0.0142 -0.1140 0.5137 0.068 Uiso 1 1 calc R . .
H39B H -0.0418 -0.1356 0.4899 0.068 Uiso 1 1 calc R . .
H39C H 0.0195 -0.1736 0.5634 0.068 Uiso 1 1 calc R . .
C40 C 0.1702(2) -0.0747(2) 0.8067(3) 0.0502(11) Uani 1 1 d . . .
H40A H 0.1386 -0.1049 0.7612 0.075 Uiso 1 1 calc R . .
H40B H 0.1543 -0.0303 0.8099 0.075 Uiso 1 1 calc R . .
H40C H 0.1924 -0.1100 0.8495 0.075 Uiso 1 1 calc R . .
C41 C 0.23251(19) -0.1092(2) 0.8050(3) 0.0448(10) Uani 1 1 d . . .
H41A H 0.2023 -0.1390 0.7580 0.054 Uiso 1 1 calc R . .
H41B H 0.2521 -0.1465 0.8464 0.054 Uiso 1 1 calc R . .
C42 C 0.27469(17) -0.0747(2) 0.8124(2) 0.0395(9) Uani 1 1 d . . .
H42A H 0.3064 -0.0488 0.8613 0.047 Uiso 1 1 calc R . .
H42B H 0.2914 -0.1179 0.8089 0.047 Uiso 1 1 calc R . .
C43 C 0.23125(17) -0.0477(3) 0.6931(2) 0.0433(10) Uani 1 1 d . . .
H43A H 0.2661 -0.0647 0.7102 0.065 Uiso 1 1 calc R . .
H43B H 0.2116 -0.0060 0.6554 0.065 Uiso 1 1 calc R . .
H43C H 0.2054 -0.0936 0.6718 0.065 Uiso 1 1 calc R . .
N1 N 0.16842(10) 0.19803(15) 0.77428(14) 0.0203(5) Uani 1 1 d . . .
N2 N 0.27604(10) 0.13546(15) 0.85451(14) 0.0223(5) Uani 1 1 d . . .
N3 N 0.01170(12) -0.05729(18) 0.57520(18) 0.0363(7) Uani 1 1 d . . .
O1 O 0.20714(11) -0.04366(14) 0.80637(15) 0.0359(6) Uani 1 1 d . . .
O2 O 0.24698(10) -0.01639(14) 0.75480(14) 0.0319(5) Uani 1 1 d . . .
S1 S 0.06974(4) 0.06913(5) 0.66273(5) 0.0340(2) Uani 1 1 d . . .
S2 S 0.10664(4) -0.03335(6) 0.61848(6) 0.0390(2) Uani 1 1 d . . .
I1 I 0.178526(10) 0.180497(16) 0.639862(13) 0.03685(7) Uani 1 1 d . . .
Sm1 Sm 0.181867(7) 0.081363(10) 0.734920(9) 0.02325(5) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
N1 C1 C2 120.5(3) . . ?
N1 C1 C5 131.4(3) . . ?
C2 C1 C5 108.0(3) . . ?
N2 C2 C1 120.4(3) . . ?
N2 C2 C3 131.6(3) . . ?
C1 C2 C3 107.9(3) . . ?
C12 C3 C4 118.3(3) . . ?
C12 C3 C2 136.0(3) . . ?
C4 C3 C2 105.7(3) . . ?
C9 C4 C5 124.3(3) . . ?
C9 C4 C3 123.6(3) . . ?
C5 C4 C3 112.1(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C1 136.1(3) . . ?
C4 C5 C1 106.2(3) . . ?
C5 C6 C7 118.5(3) . . ?
C8 C7 C6 123.3(3) . . ?
C7 C8 C9 119.7(3) . . ?
C4 C9 C8 116.5(3) . . ?
C4 C9 C10 116.3(3) . . ?
C8 C9 C10 127.2(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 122.9(3) . . ?
C3 C12 C11 118.9(3) . . ?
C14 C13 C18 121.5(3) . . ?
C14 C13 N2 120.2(3) . . ?
C18 C13 N2 118.3(3) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C22 122.0(3) . . ?
C15 C14 C22 120.2(3) . . ?
C16 C15 C14 121.6(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 C13 117.8(3) . . ?
C17 C18 C19 119.3(3) . . ?
C13 C18 C19 123.0(3) . . ?
C20 C19 C18 112.8(4) . . ?
C20 C19 C21 109.2(3) . . ?
C18 C19 C21 111.0(3) . . ?
C14 C22 C24 111.4(3) . . ?
C14 C22 C23 112.8(4) . . ?
C24 C22 C23 109.1(3) . . ?
C26 C25 C30 120.7(3) . . ?
C26 C25 N1 121.2(3) . . ?
C30 C25 N1 118.1(3) . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 C34 122.2(3) . . ?
C27 C26 C34 119.2(3) . . ?
C28 C27 C26 120.9(3) . . ?
C27 C28 C29 119.9(3) . . ?
C28 C29 C30 121.3(3) . . ?
C29 C30 C25 118.4(3) . . ?
C29 C30 C31 120.2(3) . . ?
C25 C30 C31 121.4(3) . . ?
C30 C31 C33 111.6(3) . . ?
C30 C31 C32 112.0(3) . . ?
C33 C31 C32 110.2(3) . . ?
C35 C34 C26 111.3(4) . . ?
C35 C34 C36 109.7(4) . . ?
C26 C34 C36 111.1(4) . . ?
N3 C37 S2 120.1(3) . . ?
N3 C37 S1 121.2(3) . . ?
S2 C37 S1 118.73(19) . . ?
O1 C41 C42 107.5(3) . . ?
O2 C42 C41 110.4(3) . . ?
C1 N1 C25 115.7(2) . . ?
C1 N1 Sm1 114.00(18) . . ?
C25 N1 Sm1 130.30(19) . . ?
C2 N2 C13 117.3(3) . . ?
C2 N2 Sm1 113.37(19) . . ?
C13 N2 Sm1 129.30(19) . . ?
C37 N3 C38 123.2(3) . . ?
C37 N3 C39 121.7(3) . . ?
C38 N3 C39 115.1(3) . . ?
C40 O1 C41 109.4(3) . . ?
C40 O1 Sm1 122.0(2) . . ?
C41 O1 Sm1 117.2(2) . . ?
C42 O2 C43 113.4(3) . . ?
C42 O2 Sm1 114.3(2) . . ?
C43 O2 Sm1 121.1(2) . . ?
C37 S1 Sm1 89.25(11) . . ?
C37 S2 Sm1 87.80(11) . . ?
N1 Sm1 N2 68.79(8) . . ?
N1 Sm1 O1 111.92(8) . . ?
N2 Sm1 O1 86.40(9) . . ?
N1 Sm1 O2 150.84(8) . . ?
N2 Sm1 O2 82.06(8) . . ?
O1 Sm1 O2 65.32(8) . . ?
N1 Sm1 S1 73.55(6) . . ?
N2 Sm1 S1 136.29(6) . . ?
O1 Sm1 S1 87.72(6) . . ?
O2 Sm1 S1 133.10(6) . . ?
N1 Sm1 S2 134.86(6) . . ?
N2 Sm1 S2 155.60(6) . . ?
O1 Sm1 S2 78.73(7) . . ?
O2 Sm1 S2 74.20(6) . . ?
S1 Sm1 S2 62.87(3) . . ?
N1 Sm1 I1 94.04(6) . . ?
N2 Sm1 I1 94.88(6) . . ?
O1 Sm1 I1 152.41(5) . . ?
O2 Sm1 I1 87.52(6) . . ?
S1 Sm1 I1 109.31(2) . . ?
S2 Sm1 I1 89.71(3) . . ?
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
C1 N1 1.332(4) . ?
C1 C2 1.445(4) . ?
C1 C5 1.467(4) . ?
C2 N2 1.329(4) . ?
C2 C3 1.477(4) . ?
C3 C12 1.377(4) . ?
C3 C4 1.420(4) . ?
C4 C9 1.391(4) . ?
C4 C5 1.416(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.411(5) . ?
C7 C8 1.363(5) . ?
C8 C9 1.416(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.365(5) . ?
C11 C12 1.405(5) . ?
C13 C14 1.400(5) . ?
C13 C18 1.409(5) . ?
C13 N2 1.443(4) . ?
C14 C15 1.402(5) . ?
C14 C22 1.516(5) . ?
C15 C16 1.371(6) . ?
C16 C17 1.378(5) . ?
C17 C18 1.394(5) . ?
C18 C19 1.517(5) . ?
C19 C20 1.517(6) . ?
C19 C21 1.536(6) . ?
C22 C24 1.519(7) . ?
C22 C23 1.521(6) . ?
C25 C26 1.389(5) . ?
C25 C30 1.399(4) . ?
C25 N1 1.438(4) . ?
C26 C27 1.400(4) . ?
C26 C34 1.518(5) . ?
C27 C28 1.364(5) . ?
C28 C29 1.375(5) . ?
C29 C30 1.385(4) . ?
C30 C31 1.516(5) . ?
C31 C33 1.520(5) . ?
C31 C32 1.535(5) . ?
C34 C35 1.515(7) . ?
C34 C36 1.538(7) . ?
C37 N3 1.314(4) . ?
C37 S2 1.717(3) . ?
C37 S1 1.718(3) . ?
C38 N3 1.451(5) . ?
C39 N3 1.477(5) . ?
C40 O1 1.432(4) . ?
C41 O1 1.443(4) . ?
C41 C42 1.482(6) . ?
C42 O2 1.445(5) . ?
C43 O2 1.447(4) . ?
N1 Sm1 2.463(2) . ?
N2 Sm1 2.485(3) . ?
O1 Sm1 2.535(3) . ?
O2 Sm1 2.541(2) . ?
S1 Sm1 2.8116(10) . ?
S2 Sm1 2.8563(10) . ?
I1 Sm1 3.0614(6) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.112 0.750 -0.138 1538.0 13.3
2 0.612 0.250 -0.138 1538.0 13.3
