#------------------------------------------------------------------------------
#$Date: 2016-06-15 13:03:16 +0300 (Wed, 15 Jun 2016) $
#$Revision: 183474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086531.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_4086531
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Pritchard, Victoria E.'
'Coogan, Michael P.'
'Hardie, Michaele J.'
_publ_section_title
;
 Tris(rheniumfac-tricarbonyl) Polypyridine Functionalized
 Cyclotriguaiacylene Ligands with Rich and Varied Emission
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1632
_journal_paper_doi               10.1021/acs.organomet.6b00099
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C101 H74 Br3 N9 O16 Re3 S'
_chemical_formula_weight         2500.08
_chemical_name_systematic
; 
tribromononacarbonyl(tris-(4-[2,?2',?6',?2"-?terpyridyl]?benzyl)?
cyclotriguaiacylene)trirhenhium(I) dimethylsulfoxide clathrate
;
_space_group_IT_number           150
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   31.4303(16)
_cell_length_b                   31.4303(16)
_cell_length_c                   9.5684(5)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6640
_cell_measurement_theta_min      4.2770
_cell_volume                     8185.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18704
_diffrn_reflns_theta_full        73.03
_diffrn_reflns_theta_max         73.03
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    5.559
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.2146
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1032P)²+12.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                7344
_reflns_number_total             10294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00099_si_004.cif
_cod_data_source_block           c:\users\chmmjh\desktop\try\retsqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      P321
_cod_database_code               4086531
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -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
Re1 Re 0.44201(3) 0.25815(3) 0.52917(6) 0.0686(2) Uani 1 1 d D . .
Br1 Br 0.45207(5) 0.25828(6) 0.25764(13) 0.0729(4) Uani 1 1 d . . .
S1 S 0.3232(5) 0.6436(4) 0.2007(12) 0.080(3) Uiso 0.33 1 d P . .
O1 O 0.4021(3) 0.5609(3) 0.0039(7) 0.065(2) Uani 1 1 d . . .
O2 O 0.4739(5) 0.6522(4) 0.0258(13) 0.109(4) Uani 1 1 d . . .
O3 O 0.3500(5) 0.1574(5) 0.4897(13) 0.102(4) Uiso 1 1 d . . .
O4 O 0.5017(5) 0.2053(5) 0.5721(14) 0.116(4) Uiso 1 1 d . . .
O5 O 0.4333(5) 0.2556(5) 0.8296(13) 0.110(3) Uiso 1 1 d D . .
C34 C 0.3185(15) 0.6203(15) 0.119(4) 0.068(10) Uiso 0.33 1 d P . .
N1 N 0.4158(5) 0.3107(4) 0.4831(12) 0.071(3) Uani 1 1 d . . .
N2 N 0.2939(7) 0.2269(7) 0.3937(17) 0.118(6) Uani 1 1 d . . .
N3 N 0.5075(5) 0.3312(5) 0.5420(10) 0.070(3) Uani 1 1 d . . .
C1 C 0.3100(5) 0.6031(5) -0.3344(10) 0.058(3) Uani 1 1 d . . .
H1A H 0.2976 0.5695 -0.3711 0.070 Uiso 1 1 calc R . .
H1B H 0.3184 0.6257 -0.4150 0.070 Uiso 1 1 calc R . .
C2 C 0.3557(5) 0.6183(5) -0.2460(9) 0.059(3) Uani 1 1 d . . .
C3 C 0.3610(5) 0.5846(5) -0.1690(9) 0.056(3) Uani 1 1 d . . .
H3 H 0.3353 0.5514 -0.1750 0.067 Uiso 1 1 calc R . .
C4 C 0.4004(5) 0.5946(4) -0.0827(9) 0.054(3) Uani 1 1 d . . .
C5 C 0.4331(6) 0.6421(5) -0.0695(9) 0.068(4) Uani 1 1 d . . .
C6 C 0.4356(5) 0.6794(5) -0.1538(10) 0.064(3) Uani 1 1 d . . .
H6 H 0.4623 0.7122 -0.1499 0.076 Uiso 1 1 calc R . .
C7 C 0.3955(5) 0.6648(5) -0.2456(9) 0.056(3) Uani 1 1 d . . .
C8 C 0.3633(7) 0.5071(5) -0.0183(16) 0.086(5) Uani 1 1 d . . .
H8A H 0.3304 0.5025 0.0024 0.104 Uiso 1 1 calc R . .
H8B H 0.3636 0.4981 -0.1172 0.104 Uiso 1 1 calc R . .
C9 C 0.3724(6) 0.4753(5) 0.0713(9) 0.068(4) Uani 1 1 d . . .
C10 C 0.3471(5) 0.4264(6) 0.0607(10) 0.065(3) Uani 1 1 d . . .
H10 H 0.3210 0.4130 -0.0055 0.078 Uiso 1 1 calc R . .
C11 C 0.3543(5) 0.3941(5) 0.1331(14) 0.070(3) Uani 1 1 d . . .
H11 H 0.3348 0.3598 0.1169 0.084 Uiso 1 1 calc R . .
C12 C 0.3913(5) 0.4126(5) 0.2323(11) 0.064(3) Uani 1 1 d . . .
C13 C 0.4184(6) 0.4600(5) 0.2543(13) 0.074(4) Uani 1 1 d . . .
H13 H 0.4431 0.4713 0.3243 0.089 Uiso 1 1 calc R . .
C14 C 0.4118(6) 0.4950(6) 0.1761(12) 0.076(4) Uani 1 1 d . . .
H14 H 0.4320 0.5293 0.1912 0.091 Uiso 1 1 calc R . .
C15 C 0.4003(4) 0.3778(4) 0.3175(14) 0.057(3) Uani 1 1 d . . .
C16 C 0.3629(4) 0.3307(5) 0.3567(11) 0.058(3) Uani 1 1 d . . .
H16 H 0.3303 0.3206 0.3280 0.070 Uiso 1 1 calc R . .
C17 C 0.3704(5) 0.2997(5) 0.4311(15) 0.074(4) Uani 1 1 d . . .
C18 C 0.4552(5) 0.3569(5) 0.4374(14) 0.070(4) Uani 1 1 d . . .
C19 C 0.4456(6) 0.3869(5) 0.3660(12) 0.068(4) Uani 1 1 d . . .
H19 H 0.4728 0.4183 0.3454 0.082 Uiso 1 1 calc R . .
C20 C 0.3277(6) 0.2528(6) 0.4859(13) 0.067(3) Uani 1 1 d . . .
C21 C 0.3234(5) 0.2413(6) 0.621(2) 0.095(6) Uani 1 1 d . . .
H21 H 0.3494 0.2609 0.6840 0.114 Uiso 1 1 calc R . .
C22 C 0.2822(8) 0.2016(8) 0.670(3) 0.153(12) Uani 1 1 d . . .
H22 H 0.2779 0.1929 0.7660 0.184 Uiso 1 1 calc R . .
C23 C 0.2469(8) 0.1746(9) 0.571(4) 0.172(14) Uani 1 1 d . . .
H23 H 0.2197 0.1444 0.6008 0.206 Uiso 1 1 calc R . .
C24 C 0.2475(11) 0.1871(9) 0.436(3) 0.160(11) Uani 1 1 d . . .
H24 H 0.2200 0.1712 0.3749 0.193 Uiso 1 1 calc R . .
C25 C 0.5004(7) 0.3658(7) 0.4746(15) 0.082(4) Uani 1 1 d . . .
C26 C 0.5444(5) 0.4145(7) 0.4706(14) 0.081(4) Uani 1 1 d . . .
H26 H 0.5406 0.4408 0.4364 0.098 Uiso 1 1 calc R . .
C27 C 0.5891(6) 0.4253(6) 0.5102(15) 0.085(5) Uani 1 1 d . . .
H27 H 0.6167 0.4572 0.4964 0.101 Uiso 1 1 calc R . .
C28 C 0.5939(6) 0.3871(6) 0.5744(14) 0.071(4) Uani 1 1 d . . .
H28 H 0.6247 0.3935 0.6106 0.085 Uiso 1 1 calc R . .
C29 C 0.5532(7) 0.3403(7) 0.5837(14) 0.083(5) Uani 1 1 d . . .
H29 H 0.5569 0.3141 0.6193 0.100 Uiso 1 1 calc R . .
C30 C 0.5073(10) 0.7003(8) 0.051(3) 0.206(17) Uani 1 1 d . . .
H30A H 0.4931 0.7208 0.0257 0.309 Uiso 1 1 calc R . .
H30B H 0.5369 0.7100 -0.0053 0.309 Uiso 1 1 calc R . .
H30C H 0.5161 0.7047 0.1502 0.309 Uiso 1 1 calc R . .
C31 C 0.3819(6) 0.1964(6) 0.5119(17) 0.085(4) Uiso 1 1 d D . .
C32 C 0.4759(6) 0.2234(6) 0.5510(16) 0.084(4) Uiso 1 1 d . . .
C33 C 0.4374(9) 0.2574(9) 0.680(2) 0.128(7) Uiso 1 1 d D . .
O6 O 0.3257(10) 0.6423(9) 0.341(3) 0.064(6) Uiso 0.33 1 d P . .
C35 C 0.3333 0.6667 0.3490(18) 0.032(3) Uiso 1 3 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C33 Re1 C32 87.8(11) . .
C33 Re1 C31 91.7(11) . .
C32 Re1 C31 88.8(7) . .
C33 Re1 N3 89.7(10) . .
C32 Re1 N3 95.4(6) . .
C31 Re1 N3 175.6(6) . .
C33 Re1 N1 97.9(10) . .
C32 Re1 N1 168.4(6) . .
C31 Re1 N1 101.0(6) . .
N3 Re1 N1 74.6(4) . .
C33 Re1 Br1 178.2(10) . .
C32 Re1 Br1 90.4(5) . .
C31 Re1 Br1 88.5(5) . .
N3 Re1 Br1 90.3(3) . .
N1 Re1 Br1 83.8(3) . .
C34 S1 S1 118(3) . 2_665
C34 S1 S1 129(2) . 3_565
S1 S1 S1 60.002(4) 2_665 3_565
C34 S1 O6 136(3) . .
S1 S1 O6 89.6(13) 2_665 .
S1 S1 O6 93.6(12) 3_565 .
C34 S1 C35 161(3) . .
S1 S1 C35 69.5(4) 2_665 .
S1 S1 C35 69.5(4) 3_565 .
O6 S1 C35 26.0(12) . .
C34 S1 O6 167(3) . 3_565
S1 S1 O6 75.0(11) 2_665 3_565
S1 S1 O6 51.4(10) 3_565 3_565
O6 S1 O6 42.8(17) . 3_565
C35 S1 O6 23.3(9) . 3_565
C34 S1 O6 153(3) . 2_665
S1 S1 O6 48.9(9) 2_665 2_665
S1 S1 O6 69.0(10) 3_565 2_665
O6 S1 O6 41.2(16) . 2_665
C35 S1 O6 22.2(9) . 2_665
O6 S1 O6 39.1(13) 3_565 2_665
C34 S1 C34 100(3) . 3_565
S1 S1 C34 78.2(15) 2_665 3_565
S1 S1 C34 30.3(14) 3_565 3_565
O6 S1 C34 119.7(19) . 3_565
C35 S1 C34 98.3(14) . 3_565
O6 S1 C34 77.3(16) 3_565 3_565
O6 S1 C34 99.2(16) 2_665 3_565
C34 S1 C34 94(3) . 2_665
S1 S1 C34 24.7(13) 2_665 2_665
S1 S1 C34 68.0(15) 3_565 2_665
O6 S1 C34 113.1(18) . 2_665
C35 S1 C34 94.2(13) . 2_665
O6 S1 C34 97.7(16) 3_565 2_665
O6 S1 C34 73.3(15) 2_665 2_665
C34 S1 C34 73.6(14) 3_565 2_665
C4 O1 C8 117.0(9) . .
C30 O2 C5 117.0(13) . .
S1 C34 S1 32.2(16) . 2_665
S1 C34 S1 26.2(14) . 3_565
S1 C34 S1 33.9(8) 2_665 3_565
C17 N1 C18 114.0(11) . .
C17 N1 Re1 127.1(9) . .
C18 N1 Re1 111.2(8) . .
C20 N2 C24 120.9(17) . .
C29 N3 C25 122.5(15) . .
C29 N3 Re1 124.7(11) . .
C25 N3 Re1 111.4(10) . .
C2 C1 C7 110.3(8) . 3_565
C7 C2 C3 115.2(11) . .
C7 C2 C1 123.5(10) . .
C3 C2 C1 121.1(12) . .
C2 C3 C4 125.8(13) . .
C5 C4 O1 120.3(10) . .
C5 C4 C3 114.4(11) . .
O1 C4 C3 124.1(12) . .
C4 C5 C6 125.2(11) . .
C4 C5 O2 113.8(11) . .
C6 C5 O2 120.0(12) . .
C5 C6 C7 115.0(13) . .
C2 C7 C6 122.7(11) . .
C2 C7 C1 121.9(10) . 2_665
C6 C7 C1 115.1(11) . 2_665
C9 C8 O1 110.9(12) . .
C10 C9 C8 122.6(12) . .
C10 C9 C14 115.4(12) . .
C8 C9 C14 121.9(13) . .
C9 C10 C11 127.1(13) . .
C10 C11 C12 117.6(14) . .
C13 C12 C11 121.3(12) . .
C13 C12 C15 119.2(12) . .
C11 C12 C15 119.5(12) . .
C12 C13 C14 122.0(14) . .
C13 C14 C9 116.6(13) . .
C19 C15 C16 111.1(10) . .
C19 C15 C12 125.6(12) . .
C16 C15 C12 123.3(11) . .
C17 C16 C15 123.9(11) . .
C16 C17 N1 123.5(13) . .
C16 C17 C20 120.5(13) . .
N1 C17 C20 115.1(13) . .
C19 C18 C25 125.6(15) . .
C19 C18 N1 119.7(14) . .
C25 C18 N1 114.7(14) . .
C18 C19 C15 127.4(15) . .
N2 C20 C21 123.3(15) . .
N2 C20 C17 115.0(13) . .
C21 C20 C17 121.5(15) . .
C20 C21 C22 120(2) . .
C21 C22 C23 116(3) . .
C24 C23 C22 126(2) . .
C23 C24 N2 113(2) . .
C18 C25 N3 121.9(17) . .
C18 C25 C26 123.8(15) . .
N3 C25 C26 113.4(15) . .
C27 C26 C25 126.0(18) . .
C26 C27 C28 116.9(17) . .
C29 C28 C27 119.5(14) . .
N3 C29 C28 121.0(14) . .
O3 C31 Re1 169.8(16) . .
O4 C32 Re1 173.1(16) . .
O5 C33 Re1 178(2) . .
C35 O6 O6 30.6(6) . 3_565
C35 O6 O6 30.6(6) . 2_665
O6 O6 O6 60.00(2) 3_565 2_665
C35 O6 S1 94(4) . .
O6 O6 S1 86.0(13) 3_565 .
O6 O6 S1 89.8(11) 2_665 .
C35 O6 S1 64(3) . 2_665
O6 O6 S1 73.2(11) 3_565 2_665
O6 O6 S1 51.2(10) 2_665 2_665
S1 O6 S1 39.1(10) . 2_665
C35 O6 S1 59(3) . 3_565
O6 O6 S1 49.0(8) 3_565 3_565
O6 O6 S1 67.7(11) 2_665 3_565
S1 O6 S1 37.5(10) . 3_565
S1 O6 S1 36.1(8) 2_665 3_565
O6 C35 O6 118.8(13) 3_565 2_665
O6 C35 O6 118.8(13) 3_565 .
O6 C35 O6 118.8(13) 2_665 .
O6 C35 S1 60(3) 3_565 3_565
O6 C35 S1 93(3) 2_665 3_565
O6 C35 S1 99(3) . 3_565
O6 C35 S1 99(3) 3_565 2_665
O6 C35 S1 60(3) 2_665 2_665
O6 C35 S1 93(3) . 2_665
S1 C35 S1 41.0(8) 3_565 2_665
O6 C35 S1 93(3) 3_565 .
O6 C35 S1 99(3) 2_665 .
O6 C35 S1 60(3) . .
S1 C35 S1 41.0(8) 3_565 .
S1 C35 S1 41.0(8) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C33 1.445(19) .
Re1 C32 1.880(16) .
Re1 C31 1.922(17) .
Re1 N3 2.190(14) .
Re1 N1 2.227(8) .
Re1 Br1 2.6171(13) .
S1 C34 1.03(4) .
S1 S1 1.088(19) 2_665
S1 S1 1.088(19) 3_565
S1 O6 1.35(3) .
S1 C35 1.55(2) .
S1 O6 1.73(3) 3_565
S1 O6 1.78(3) 2_665
S1 C34 1.81(4) 3_565
S1 C34 1.91(4) 2_665
O1 C4 1.368(12) .
O1 C8 1.526(18) .
O2 C30 1.36(2) .
O2 C5 1.473(16) .
O3 C31 1.152(19) .
O4 C32 1.217(18) .
O5 C33 1.44(2) .
C34 S1 1.81(4) 2_665
C34 S1 1.91(4) 3_565
N1 C17 1.382(19) .
N1 C18 1.425(18) .
N2 C20 1.30(2) .
N2 C24 1.42(3) .
N3 C29 1.377(18) .
N3 C25 1.374(19) .
C1 C2 1.525(16) .
C1 C7 1.553(16) 3_565
C2 C7 1.368(18) .
C2 C3 1.366(15) .
C3 C4 1.388(16) .
C4 C5 1.328(18) .
C5 C6 1.393(17) .
C6 C7 1.411(16) .
C7 C1 1.553(16) 2_665
C8 C9 1.451(17) .
C9 C10 1.337(19) .
C9 C14 1.469(19) .
C10 C11 1.338(17) .
C11 C12 1.383(18) .
C12 C13 1.312(19) .
C12 C15 1.499(15) .
C13 C14 1.429(18) .
C15 C19 1.385(18) .
C15 C16 1.404(17) .
C16 C17 1.322(18) .
C17 C20 1.51(2) .
C18 C19 1.316(19) .
C18 C25 1.35(2) .
C20 C21 1.34(2) .
C21 C22 1.35(2) .
C22 C23 1.38(4) .
C23 C24 1.35(4) .
C25 C26 1.46(2) .
C26 C27 1.32(2) .
C27 C28 1.42(2) .
C28 C29 1.39(2) .
O6 C35 0.68(3) .
O6 O6 1.17(4) 3_565
O6 O6 1.17(4) 2_665
O6 S1 1.73(3) 2_665
O6 S1 1.78(3) 3_565
C35 O6 0.68(3) 3_565
C35 O6 0.68(3) 2_665
C35 S1 1.55(2) 3_565
C35 S1 1.55(2) 2_665
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 0.000 0.000 -0.020 4055 1590 ' '
