#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/29/1502987.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_1502987
loop_
_publ_author_name
'Gontier, Elodie'
'Bellec, Nathalie'
'Brignou, Pierre'
'Gohier, Arnaud'
'Guerro, Michel'
'Roisnel, Thierry'
'Lorcy, Dominique'
_publ_section_title
;
 Pyridyldithiafulvenes as precursors of coordination-driven self-assembled
 redox active macrocycle.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2386
_journal_page_last               2389
_journal_paper_doi               10.1021/ol1007422
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H40 Mo2 N4 O8 S8'
_chemical_formula_sum            'C52 H40 Mo2 N4 O8 S8'
_chemical_formula_weight         1297.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-10-26T18:15:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.061(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.067(4)
_cell_length_b                   19.602(4)
_cell_length_c                   24.107(4)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.25
_cell_measurement_wavelength     0.71073
_cell_volume                     8244(3)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30621
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0602P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                5965
_reflns_number_total             9390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1007422_si_002.cif
_cod_data_source_block           macrocycle7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1502987
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
Mo1 Mo 0.710103(18) 0.146621(18) 0.611024(14) 0.03165(11) Uani 1 1 d .
C1 C 0.6635(2) 0.2425(2) 0.59838(17) 0.0431(11) Uani 1 1 d .
O1 O 0.6318(2) 0.29364(18) 0.58946(15) 0.0671(10) Uani 1 1 d .
C2 C 0.6800(2) 0.1305(2) 0.52861(18) 0.0332(9) Uani 1 1 d .
O2 O 0.66240(16) 0.11764(15) 0.47943(12) 0.0412(7) Uani 1 1 d .
C3 C 0.6078(2) 0.1136(2) 0.61233(17) 0.0441(11) Uani 1 1 d .
O3 O 0.54811(17) 0.0920(2) 0.61198(14) 0.0665(10) Uani 1 1 d .
C4 C 0.7439(2) 0.0479(2) 0.61950(17) 0.0377(10) Uani 1 1 d .
O4 O 0.7578(2) -0.00904(17) 0.62165(14) 0.0639(10) Uani 1 1 d .
N11 N 0.83140(16) 0.18081(16) 0.61118(12) 0.0296(7) Uani 1 1 d .
C12 C 0.8937(2) 0.1464(2) 0.64208(16) 0.0330(9) Uani 1 1 d .
H12 H 0.886 0.1123 0.6681 0.04 Uiso 1 1 calc R
C13 C 0.9674(2) 0.15775(19) 0.63804(15) 0.0295(8) Uani 1 1 d .
H13 H 1.0083 0.1312 0.6605 0.035 Uiso 1 1 calc R
C14 C 0.9827(2) 0.20837(19) 0.60094(15) 0.0302(8) Uani 1 1 d .
C15 C 0.9180(2) 0.2442(2) 0.57015(17) 0.0355(9) Uani 1 1 d .
H15 H 0.9239 0.2792 0.5443 0.043 Uiso 1 1 calc R
C16 C 0.8460(2) 0.2298(2) 0.57652(16) 0.0347(9) Uani 1 1 d .
H16 H 0.8041 0.2561 0.5551 0.042 Uiso 1 1 calc R
C17 C 1.0609(2) 0.2176(2) 0.59599(15) 0.0305(9) Uani 1 1 d .
C18 C 1.0877(2) 0.2732(2) 0.57247(15) 0.0307(9) Uani 1 1 d .
S19 S 1.18366(6) 0.27339(6) 0.56954(5) 0.0395(3) Uani 1 1 d .
S20 S 1.03963(5) 0.34783(5) 0.54533(4) 0.0353(2) Uani 1 1 d .
C21 C 1.1831(2) 0.3542(2) 0.53889(18) 0.0410(10) Uani 1 1 d .
C22 C 1.2574(3) 0.3753(2) 0.5271(2) 0.0580(13) Uani 1 1 d .
H22A H 1.2499 0.4179 0.505 0.087 Uiso 1 1 calc R
H22B H 1.2748 0.3395 0.5051 0.087 Uiso 1 1 calc R
H22C H 1.2961 0.3824 0.5636 0.087 Uiso 1 1 calc R
C23 C 1.1169(2) 0.3890(2) 0.52765(17) 0.0363(10) Uani 1 1 d .
C24 C 1.1004(2) 0.4590(2) 0.50217(18) 0.0473(11) Uani 1 1 d .
H24A H 1.1457 0.4764 0.4917 0.071 Uiso 1 1 calc R
H24B H 1.0874 0.4896 0.5304 0.071 Uiso 1 1 calc R
H24C H 1.0572 0.4567 0.4678 0.071 Uiso 1 1 calc R
N31 N 0.75549(17) 0.16069(17) 0.70775(13) 0.0345(8) Uani 1 1 d .
C32 C 0.7437(3) 0.1133(3) 0.74352(18) 0.0531(13) Uani 1 1 d .
H32 H 0.7067 0.0791 0.7285 0.064 Uiso 1 1 calc R
C33 C 0.7813(3) 0.1101(3) 0.80102(18) 0.0533(13) Uani 1 1 d .
H33 H 0.7701 0.0741 0.824 0.064 Uiso 1 1 calc R
C34 C 0.8362(2) 0.1597(2) 0.82581(16) 0.0319(9) Uani 1 1 d .
C35 C 0.8429(2) 0.2127(2) 0.78871(16) 0.0343(9) Uani 1 1 d .
H35 H 0.8752 0.2504 0.803 0.041 Uiso 1 1 calc R
C36 C 0.8033(2) 0.2109(2) 0.73200(17) 0.0369(10) Uani 1 1 d .
H36 H 0.8103 0.2478 0.7082 0.044 Uiso 1 1 calc R
C37 C 1.1162(2) 0.1598(2) 0.61594(16) 0.0299(9) Uani 1 1 d .
C38 C 1.1134(2) 0.1100(2) 0.57554(16) 0.0310(9) Uani 1 1 d .
S39 S 1.16337(6) 0.03286(5) 0.58257(4) 0.0343(2) Uani 1 1 d .
S40 S 1.05199(5) 0.12087(5) 0.50626(4) 0.0332(2) Uani 1 1 d .
C41 C 1.1229(2) 0.0029(2) 0.51242(16) 0.0350(9) Uani 1 1 d .
C42 C 1.1514(2) -0.0662(2) 0.49953(19) 0.0463(11) Uani 1 1 d .
H42A H 1.1518 -0.0974 0.5313 0.069 Uiso 1 1 calc R
H42B H 1.2034 -0.0617 0.4948 0.069 Uiso 1 1 calc R
H42C H 1.1174 -0.0842 0.4641 0.069 Uiso 1 1 calc R
C43 C 1.0732(2) 0.0431(2) 0.47795(17) 0.0338(9) Uani 1 1 d .
C44 C 1.0342(2) 0.0304(2) 0.41603(16) 0.0442(11) Uani 1 1 d .
H44A H 1.0597 0.0569 0.3919 0.066 Uiso 1 1 calc R
H44B H 0.9804 0.0444 0.4081 0.066 Uiso 1 1 calc R
H44C H 1.037 -0.0183 0.4076 0.066 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 0 '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 0.006 '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'
Mo Mo -1.6832 0.6857 '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
C2 Mo1 C3 87.05(16) . .
C2 Mo1 C4 86.83(16) . .
C3 Mo1 C4 86.73(18) . .
C2 Mo1 C1 90.11(16) . .
C3 Mo1 C1 87.34(19) . .
C4 Mo1 C1 173.46(16) . .
C2 Mo1 N31 174.84(14) . .
C3 Mo1 N31 96.51(14) . .
C4 Mo1 N31 89.63(14) . .
C1 Mo1 N31 93.78(14) . .
C2 Mo1 N11 93.58(13) . .
C3 Mo1 N11 177.56(16) . .
C4 Mo1 N11 90.95(14) . .
C1 Mo1 N11 95.02(15) . .
N31 Mo1 N11 82.71(11) . .
O1 C1 Mo1 174.4(4) . .
O2 C2 Mo1 176.9(3) . .
O3 C3 Mo1 177.5(4) . .
O4 C4 Mo1 175.0(4) . .
C16 N11 C12 115.4(3) . .
C16 N11 Mo1 123.4(2) . .
C12 N11 Mo1 120.8(2) . .
N11 C12 C13 124.0(3) . .
N11 C12 H12 118 . .
C13 C12 H12 118 . .
C12 C13 C14 120.7(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 114.6(3) . .
C15 C14 C17 125.9(3) . .
C13 C14 C17 119.5(3) . .
C16 C15 C14 121.3(4) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N11 C16 C15 124.0(3) . .
N11 C16 H16 118 . .
C15 C16 H16 118 . .
C18 C17 C14 125.8(3) . .
C18 C17 C37 117.0(3) . .
C14 C17 C37 117.2(3) . .
C17 C18 S20 128.9(3) . .
C17 C18 S19 118.5(3) . .
S20 C18 S19 112.6(2) . .
C21 S19 C18 97.05(19) . .
C18 S20 C23 97.32(19) . .
C23 C21 C22 128.0(4) . .
C23 C21 S19 116.9(3) . .
C22 C21 S19 115.1(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 C24 128.2(4) . .
C21 C23 S20 116.1(3) . .
C24 C23 S20 115.6(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C32 N31 C36 115.2(3) . .
C32 N31 Mo1 120.4(3) . .
C36 N31 Mo1 123.7(3) . .
N31 C32 C33 124.7(4) . .
N31 C32 H32 117.7 . .
C33 C32 H32 117.7 . .
C32 C33 C34 120.3(4) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 114.3(4) . .
C35 C34 C37 119.6(4) . 2_756
C33 C34 C37 126.2(4) . 2_756
C36 C35 C34 120.8(4) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
N31 C36 C35 124.3(4) . .
N31 C36 H36 117.8 . .
C35 C36 H36 117.8 . .
C38 C37 C34 126.3(4) . 2_756
C38 C37 C17 114.2(3) . .
C34 C37 C17 119.4(3) 2_756 .
C37 C38 S39 128.7(3) . .
C37 C38 S40 119.0(3) . .
S39 C38 S40 112.3(2) . .
C38 S39 C41 96.91(19) . .
C43 S40 C38 96.68(19) . .
C43 C41 C42 128.4(4) . .
C43 C41 S39 116.9(3) . .
C42 C41 S39 114.7(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 C44 126.7(4) . .
C41 C43 S40 117.2(3) . .
C44 C43 S40 116.0(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C2 1.944(4) .
Mo1 C3 1.967(4) .
Mo1 C4 2.024(5) .
Mo1 C1 2.049(5) .
Mo1 N31 2.279(3) .
Mo1 N11 2.291(3) .
C1 O1 1.147(5) .
C2 O2 1.173(4) .
C3 O3 1.156(5) .
C4 O4 1.142(5) .
N11 C16 1.343(5) .
N11 C12 1.357(4) .
C12 C13 1.379(5) .
C12 H12 0.95 .
C13 C14 1.411(5) .
C13 H13 0.95 .
C14 C15 1.399(5) .
C14 C17 1.460(5) .
C15 C16 1.380(5) .
C15 H15 0.95 .
C16 H16 0.95 .
C17 C18 1.372(5) .
C17 C37 1.505(5) .
C18 S20 1.740(4) .
C18 S19 1.754(4) .
S19 C21 1.747(4) .
S20 C23 1.758(4) .
C21 C23 1.342(6) .
C21 C22 1.500(5) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 C24 1.502(5) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
N31 C32 1.321(5) .
N31 C36 1.340(5) .
C32 C33 1.378(6) .
C32 H32 0.95 .
C33 C34 1.407(5) .
C33 H33 0.95 .
C34 C35 1.396(5) .
C34 C37 1.443(5) 2_756
C35 C36 1.369(5) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.371(5) .
C37 C34 1.443(5) 2_756
C38 S39 1.746(4) .
C38 S40 1.762(4) .
S39 C41 1.760(4) .
S40 C43 1.753(4) .
C41 C43 1.315(5) .
C41 C42 1.509(6) .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
C43 C44 1.496(5) .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
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_4
C2 Mo1 N11 C16 52.6(3) . .
C4 Mo1 N11 C16 139.5(3) . .
C1 Mo1 N11 C16 -37.8(3) . .
N31 Mo1 N11 C16 -131.0(3) . .
C2 Mo1 N11 C12 -119.3(3) . .
C4 Mo1 N11 C12 -32.4(3) . .
C1 Mo1 N11 C12 150.3(3) . .
N31 Mo1 N11 C12 57.1(3) . .
C16 N11 C12 C13 -2.1(6) . .
Mo1 N11 C12 C13 170.5(3) . .
N11 C12 C13 C14 1.1(6) . .
C12 C13 C14 C15 0.1(5) . .
C12 C13 C14 C17 -177.8(3) . .
C13 C14 C15 C16 -0.1(6) . .
C17 C14 C15 C16 177.6(4) . .
C12 N11 C16 C15 2.0(6) . .
Mo1 N11 C16 C15 -170.3(3) . .
C14 C15 C16 N11 -1.0(6) . .
C15 C14 C17 C18 17.9(6) . .
C13 C14 C17 C18 -164.5(4) . .
C15 C14 C17 C37 -159.1(4) . .
C13 C14 C17 C37 18.5(5) . .
C14 C17 C18 S20 2.9(6) . .
C37 C17 C18 S20 179.9(3) . .
C14 C17 C18 S19 -178.8(3) . .
C37 C17 C18 S19 -1.8(5) . .
C17 C18 S19 C21 -178.3(3) . .
S20 C18 S19 C21 0.2(2) . .
C17 C18 S20 C23 178.1(4) . .
S19 C18 S20 C23 -0.2(2) . .
C18 S19 C21 C23 0.0(4) . .
C18 S19 C21 C22 -178.6(3) . .
C22 C21 C23 C24 -2.2(8) . .
S19 C21 C23 C24 179.4(3) . .
C22 C21 C23 S20 178.2(4) . .
S19 C21 C23 S20 -0.2(5) . .
C18 S20 C23 C21 0.3(4) . .
C18 S20 C23 C24 -179.3(3) . .
C3 Mo1 N31 C32 44.5(4) . .
C4 Mo1 N31 C32 -42.2(4) . .
C1 Mo1 N31 C32 132.3(3) . .
N11 Mo1 N31 C32 -133.2(3) . .
C3 Mo1 N31 C36 -144.7(3) . .
C4 Mo1 N31 C36 128.6(3) . .
C1 Mo1 N31 C36 -57.0(3) . .
N11 Mo1 N31 C36 37.6(3) . .
C36 N31 C32 C33 -5.5(7) . .
Mo1 N31 C32 C33 166.0(4) . .
N31 C32 C33 C34 0.6(8) . .
C32 C33 C34 C35 5.0(6) . .
C32 C33 C34 C37 -175.1(4) . 2_756
C33 C34 C35 C36 -5.7(6) . .
C37 C34 C35 C36 174.4(4) 2_756 .
C32 N31 C36 C35 4.7(6) . .
Mo1 N31 C36 C35 -166.5(3) . .
C34 C35 C36 N31 1.0(6) . .
C18 C17 C37 C38 -92.6(4) . .
C14 C17 C37 C38 84.7(4) . .
C18 C17 C37 C34 89.7(4) . 2_756
C14 C17 C37 C34 -93.0(4) . 2_756
C34 C37 C38 S39 1.6(6) 2_756 .
C17 C37 C38 S39 -175.9(3) . .
C34 C37 C38 S40 -179.1(3) 2_756 .
C17 C37 C38 S40 3.4(4) . .
C37 C38 S39 C41 178.4(4) . .
S40 C38 S39 C41 -0.9(2) . .
C37 C38 S40 C43 -178.9(3) . .
S39 C38 S40 C43 0.5(2) . .
C38 S39 C41 C43 1.2(3) . .
C38 S39 C41 C42 -179.7(3) . .
C42 C41 C43 C44 -2.0(7) . .
S39 C41 C43 C44 176.9(3) . .
C42 C41 C43 S40 -180.0(3) . .
S39 C41 C43 S40 -1.1(4) . .
C38 S40 C43 C41 0.4(3) . .
C38 S40 C43 C44 -177.8(3) . .
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
_platon_squeeze_void_content
1 0.014 0.170 0.250 1724 294 ' '
2 0.014 -0.170 0.750 1724 295 ' '
