#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/71/7027178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027178
loop_
_publ_author_name
'St. John Foreman, Mark R.'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 The reaction of dithiadiphosphetane disulfides with dienes, alkenes and
 thioaldehydes
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1175
_journal_paper_doi               10.1039/a808918c
_journal_year                    1999
_chemical_compound_source        -
_chemical_formula_analytical     'C24 H21 Fe P S4 '
_chemical_formula_moiety         'C24 H21 Fe P S4 '
_chemical_formula_structural     'C24 H21 Fe P S4 '
_chemical_formula_sum            'C24 H21 Fe P S4'
_chemical_formula_weight         524.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1998-11-25
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                107.34(1)
_cell_angle_beta                 118.54(2)
_cell_angle_gamma                89.35(1)
_cell_formula_units_Z            2
_cell_length_a                   11.219(2)
_cell_length_b                   11.614(1)
_cell_length_c                   10.977(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      37.2
_cell_measurement_theta_min      29.3
_cell_volume                     1184.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      -0.00326
_diffrn_orient_matrix_UB_12      -0.08399
_diffrn_orient_matrix_UB_13      0.00617
_diffrn_orient_matrix_UB_21      0.08035
_diffrn_orient_matrix_UB_22      0.03021
_diffrn_orient_matrix_UB_23      0.10217
_diffrn_orient_matrix_UB_31      -0.06393
_diffrn_orient_matrix_UB_32      0.01931
_diffrn_orient_matrix_UB_33      0.04024
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.07027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3729
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         4.03
_diffrn_standards_decay_%        -1.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             540.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.000003413
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   2.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/esd_max         0.0180
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                2423
_reflns_number_total             3522
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            808918csup1.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C24 H21 Fe P S4 '
_cod_database_code               7027178
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
Fe(1) 0.83763(8) 0.25545(8) 0.93093(8) 0.0459(2) 1.000 Uani d
S(1) 0.6803(1) 0.4485(1) 0.6460(2) 0.0602(4) 1.000 Uani d
S(2) 0.5835(1) 0.1726(1) 0.3847(1) 0.0493(4) 1.000 Uani d
S(4) 0.2900(1) 0.2244(1) 0.2963(1) 0.0423(4) 1.000 Uani d
S(6) 0.4650(1) 0.2250(1) 0.6160(1) 0.0461(4) 1.000 Uani d
P(1) 0.6343(1) 0.2751(1) 0.6010(1) 0.0395(4) 1.000 Uani d
C(3) 0.4447(5) 0.2531(4) 0.2889(5) 0.041(1) 1.000 Uani d
C(5) 0.3379(5) 0.2936(4) 0.4861(5) 0.042(1) 1.000 Uani d
C(7) 0.4023(5) 0.2125(5) 0.1291(5) 0.046(2) 1.000 Uani d
C(8) 0.3885(6) 0.2988(6) 0.0622(6) 0.067(2) 1.000 Uani d
C(9) 0.3414(7) 0.2625(8) -0.0892(8) 0.087(3) 1.000 Uani d
C(10) 0.3119(7) 0.1401(8) -0.1699(7) 0.084(3) 1.000 Uani d
C(11) 0.3256(6) 0.0548(7) -0.1035(6) 0.076(2) 1.000 Uani d
C(12) 0.3698(6) 0.0912(6) 0.0459(6) 0.062(2) 1.000 Uani d
C(13) 0.2108(5) 0.2819(5) 0.4977(5) 0.047(2) 1.000 Uani d
C(14) 0.1350(6) 0.1667(6) 0.4466(6) 0.065(2) 1.000 Uani d
C(15) 0.0152(7) 0.1558(9) 0.4530(8) 0.100(3) 1.000 Uani d
C(16) -0.0283(8) 0.258(1) 0.5101(9) 0.131(5) 1.000 Uani d
C(17) 0.0472(9) 0.371(1) 0.5636(9) 0.122(4) 1.000 Uani d
C(18) 0.1659(6) 0.3829(7) 0.5552(7) 0.078(2) 1.000 Uani d
C(19) 0.7640(5) 0.2059(4) 0.7120(5) 0.043(1) 1.000 Uani d
C(20) 0.7482(5) 0.1019(5) 0.7493(6) 0.052(2) 1.000 Uani d
C(21) 0.8810(6) 0.0869(5) 0.8522(6) 0.065(2) 1.000 Uani d
C(22) 0.9774(5) 0.1779(6) 0.8751(6) 0.064(2) 1.000 Uani d
C(23) 0.9073(5) 0.2520(5) 0.7910(6) 0.053(2) 1.000 Uani d
C(24) 0.7259(6) 0.3756(6) 0.9930(6) 0.069(2) 1.000 Uani d
C(25) 0.7341(7) 0.2789(7) 1.0442(8) 0.080(3) 1.000 Uani d
C(26) 0.8733(9) 0.2765(8) 1.1363(8) 0.094(3) 1.000 Uani d
C(27) 0.9497(7) 0.3703(8) 1.1395(7) 0.092(3) 1.000 Uani d
C(28) 0.8593(8) 0.4329(6) 1.0507(7) 0.081(2) 1.000 Uani d
H(3) 0.4774 0.3384 0.3306 0.048 1.000 Uiso c
H(5) 0.3712 0.3778 0.5173 0.049 1.000 Uiso c
H(8) 0.4112 0.3830 0.1181 0.079 1.000 Uiso c
H(9) 0.3305 0.3224 -0.1356 0.103 1.000 Uiso c
H(10) 0.2816 0.1164 -0.2721 0.100 1.000 Uiso c
H(11) 0.3053 -0.0293 -0.1602 0.091 1.000 Uiso c
H(12) 0.3774 0.0312 0.0908 0.074 1.000 Uiso c
H(14) 0.1655 0.0961 0.4082 0.077 1.000 Uiso c
H(15) -0.0373 0.0783 0.4181 0.117 1.000 Uiso c
H(16) -0.1119 0.2501 0.5113 0.153 1.000 Uiso c
H(17) 0.0172 0.4391 0.6063 0.143 1.000 Uiso c
H(18) 0.2155 0.4619 0.5899 0.093 1.000 Uiso c
H(20) 0.6639 0.0518 0.7123 0.062 1.000 Uiso c
H(21) 0.9013 0.0262 0.8978 0.077 1.000 Uiso c
H(22) 1.0743 0.1885 0.9370 0.076 1.000 Uiso c
H(23) 0.9485 0.3210 0.7868 0.062 1.000 Uiso c
H(24) 0.6430 0.3982 0.9294 0.081 1.000 Uiso c
H(25) 0.6575 0.2234 1.0202 0.094 1.000 Uiso c
H(26) 0.9055 0.2196 1.1881 0.111 1.000 Uiso c
H(27) 1.0463 0.3867 1.1926 0.111 1.000 Uiso c
H(28) 0.8838 0.5016 1.0343 0.097 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 48 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 42 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 2 0.283 0.434
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 8 0.319 0.557
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe 0 2 -1.179 3.204
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -4 2
-2 -3 0
-1 -4 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(19) Fe(1) C(20) 41.0(2) yes
C(19) Fe(1) C(21) 68.9(2) yes
C(19) Fe(1) C(22) 68.7(2) yes
C(19) Fe(1) C(23) 41.3(2) yes
C(19) Fe(1) C(24) 110.7(2) yes
C(19) Fe(1) C(25) 129.5(2) yes
C(19) Fe(1) C(26) 166.5(3) yes
C(19) Fe(1) C(27) 153.1(3) yes
C(19) Fe(1) C(28) 120.3(3) yes
C(20) Fe(1) C(21) 40.8(2) yes
C(20) Fe(1) C(22) 67.9(2) yes
C(20) Fe(1) C(23) 68.6(2) yes
C(20) Fe(1) C(24) 122.6(2) yes
C(20) Fe(1) C(25) 110.7(3) yes
C(20) Fe(1) C(26) 127.8(3) yes
C(20) Fe(1) C(27) 163.1(3) yes
C(20) Fe(1) C(28) 155.8(3) yes
C(21) Fe(1) C(22) 39.9(2) yes
C(21) Fe(1) C(23) 68.1(2) yes
C(21) Fe(1) C(24) 155.5(3) yes
C(21) Fe(1) C(25) 120.6(3) yes
C(21) Fe(1) C(26) 107.1(3) yes
C(21) Fe(1) C(27) 124.4(3) yes
C(21) Fe(1) C(28) 162.0(3) yes
C(22) Fe(1) C(23) 40.4(2) yes
C(22) Fe(1) C(24) 164.4(3) yes
C(22) Fe(1) C(25) 152.5(3) yes
C(22) Fe(1) C(26) 117.1(3) yes
C(22) Fe(1) C(27) 105.6(2) yes
C(22) Fe(1) C(28) 125.7(3) yes
C(23) Fe(1) C(24) 128.9(2) yes
C(23) Fe(1) C(25) 166.9(3) yes
C(23) Fe(1) C(26) 150.5(3) yes
C(23) Fe(1) C(27) 117.3(3) yes
C(23) Fe(1) C(28) 107.7(3) yes
C(24) Fe(1) C(25) 39.6(2) yes
C(24) Fe(1) C(26) 67.2(3) yes
C(24) Fe(1) C(27) 67.4(3) yes
C(24) Fe(1) C(28) 40.1(2) yes
C(25) Fe(1) C(26) 40.4(3) yes
C(25) Fe(1) C(27) 67.4(3) yes
C(25) Fe(1) C(28) 67.2(3) yes
C(26) Fe(1) C(27) 39.8(3) yes
C(26) Fe(1) C(28) 67.4(3) yes
C(27) Fe(1) C(28) 40.5(3) yes
P(1) S(2) C(3) 97.8(2) yes
C(3) S(4) C(5) 105.1(2) yes
P(1) S(6) C(5) 98.0(2) yes
S(1) P(1) S(2) 112.58(8) yes
S(1) P(1) S(6) 115.25(9) yes
S(1) P(1) C(19) 115.9(2) yes
S(2) P(1) S(6) 103.84(7) yes
S(2) P(1) C(19) 104.6(2) yes
S(6) P(1) C(19) 103.3(2) yes
S(2) C(3) S(4) 113.9(3) yes
S(2) C(3) C(7) 110.1(3) yes
S(2) C(3) H(3) 108.9 no
S(4) C(3) C(7) 106.0(3) yes
S(4) C(3) H(3) 109.0 no
C(7) C(3) H(3) 108.8 no
S(4) C(5) S(6) 116.4(3) yes
S(4) C(5) C(13) 107.7(3) yes
S(4) C(5) H(5) 109.2 no
S(6) C(5) C(13) 105.9(3) yes
S(6) C(5) H(5) 108.9 no
C(13) C(5) H(5) 108.5 no
C(3) C(7) C(8) 119.4(5) yes
C(3) C(7) C(12) 121.4(5) yes
C(8) C(7) C(12) 119.1(5) yes
C(7) C(8) C(9) 120.1(6) yes
C(7) C(8) H(8) 120.2 no
C(9) C(8) H(8) 119.7 no
C(8) C(9) C(10) 119.7(6) yes
C(8) C(9) H(9) 120.0 no
C(10) C(9) H(9) 120.3 no
C(9) C(10) C(11) 120.1(6) yes
C(9) C(10) H(10) 119.0 no
C(11) C(10) H(10) 120.9 no
C(10) C(11) C(12) 120.1(7) yes
C(10) C(11) H(11) 119.4 no
C(12) C(11) H(11) 120.6 no
C(7) C(12) C(11) 120.9(6) yes
C(7) C(12) H(12) 119.7 no
C(11) C(12) H(12) 119.4 no
C(5) C(13) C(14) 119.8(5) yes
C(5) C(13) C(18) 121.1(5) yes
C(14) C(13) C(18) 119.1(5) yes
C(13) C(14) C(15) 120.0(7) yes
C(13) C(14) H(14) 120.1 no
C(15) C(14) H(14) 119.9 no
C(14) C(15) C(16) 119.9(8) yes
C(14) C(15) H(15) 120.8 no
C(16) C(15) H(15) 119.3 no
C(15) C(16) C(17) 120.3(8) yes
C(15) C(16) H(16) 119.3 no
C(17) C(16) H(16) 120.4 no
C(16) C(17) C(18) 120.4(9) yes
C(16) C(17) H(17) 118.6 no
C(18) C(17) H(17) 121.1 no
C(13) C(18) C(17) 120.3(8) yes
C(13) C(18) H(18) 120.4 no
C(17) C(18) H(18) 119.3 no
Fe(1) C(19) P(1) 121.9(3) yes
Fe(1) C(19) C(20) 70.4(3) yes
Fe(1) C(19) C(23) 69.4(3) yes
P(1) C(19) C(20) 128.1(4) yes
P(1) C(19) C(23) 124.8(4) yes
C(20) C(19) C(23) 107.0(4) yes
Fe(1) C(20) C(19) 68.6(3) yes
Fe(1) C(20) C(21) 69.7(3) yes
Fe(1) C(20) H(20) 126.8 no
C(19) C(20) C(21) 107.8(5) yes
C(19) C(20) H(20) 125.9 no
C(21) C(20) H(20) 126.2 no
Fe(1) C(21) C(20) 69.5(3) yes
Fe(1) C(21) C(22) 70.2(3) yes
Fe(1) C(21) H(21) 126.0 no
C(20) C(21) C(22) 108.2(5) yes
C(20) C(21) H(21) 126.3 no
C(22) C(21) H(21) 125.5 no
Fe(1) C(22) C(21) 69.9(3) yes
Fe(1) C(22) C(23) 68.7(3) yes
Fe(1) C(22) H(22) 127.3 no
C(21) C(22) C(23) 108.6(5) yes
C(21) C(22) H(22) 126.2 no
C(23) C(22) H(22) 125.2 no
Fe(1) C(23) C(19) 69.3(3) yes
Fe(1) C(23) C(22) 70.9(3) yes
Fe(1) C(23) H(23) 125.9 no
C(19) C(23) C(22) 108.4(5) yes
C(19) C(23) H(23) 125.7 no
C(22) C(23) H(23) 125.9 no
Fe(1) C(24) C(25) 69.7(4) yes
Fe(1) C(24) C(28) 69.4(4) yes
Fe(1) C(24) H(24) 126.5 no
C(25) C(24) C(28) 108.2(6) yes
C(25) C(24) H(24) 125.3 no
C(28) C(24) H(24) 126.6 no
Fe(1) C(25) C(24) 70.7(4) yes
Fe(1) C(25) C(26) 69.5(4) yes
Fe(1) C(25) H(25) 125.3 no
C(24) C(25) C(26) 108.1(6) yes
C(24) C(25) H(25) 125.5 no
C(26) C(25) H(25) 126.4 no
Fe(1) C(26) C(25) 70.0(4) yes
Fe(1) C(26) C(27) 69.7(4) yes
Fe(1) C(26) H(26) 127.0 no
C(25) C(26) C(27) 107.9(6) yes
C(25) C(26) H(26) 124.0 no
C(27) C(26) H(26) 128.0 no
Fe(1) C(27) C(26) 70.6(4) yes
Fe(1) C(27) C(28) 70.3(4) yes
Fe(1) C(27) H(27) 124.5 no
C(26) C(27) C(28) 108.4(6) yes
C(26) C(27) H(27) 124.0 no
C(28) C(27) H(27) 127.6 no
Fe(1) C(28) C(24) 70.6(4) yes
Fe(1) C(28) C(27) 69.2(4) yes
Fe(1) C(28) H(28) 126.3 no
C(24) C(28) C(27) 107.4(6) yes
C(24) C(28) H(28) 126.2 no
C(27) C(28) H(28) 126.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) C(19) 2.020(5) yes
Fe(1) C(20) 2.043(5) yes
Fe(1) C(21) 2.046(6) yes
Fe(1) C(22) 2.050(6) yes
Fe(1) C(23) 2.021(5) yes
Fe(1) C(24) 2.048(6) yes
Fe(1) C(25) 2.035(6) yes
Fe(1) C(26) 2.028(7) yes
Fe(1) C(27) 2.017(6) yes
Fe(1) C(28) 2.032(6) yes
S(1) P(1) 1.937(2) yes
S(2) P(1) 2.102(2) yes
S(2) C(3) 1.841(4) yes
S(4) C(3) 1.815(5) yes
S(4) C(5) 1.795(5) yes
S(6) P(1) 2.086(2) yes
S(6) C(5) 1.847(5) yes
P(1) C(19) 1.764(5) yes
C(3) C(7) 1.496(7) yes
C(3) H(3) 0.95 no
C(5) C(13) 1.502(6) yes
C(5) H(5) 0.95 no
C(7) C(8) 1.377(7) yes
C(7) C(12) 1.371(7) yes
C(8) C(9) 1.402(8) yes
C(8) H(8) 0.95 no
C(9) C(10) 1.376(9) yes
C(9) H(9) 0.95 no
C(10) C(11) 1.363(9) yes
C(10) H(10) 0.95 no
C(11) C(12) 1.389(7) yes
C(11) H(11) 0.95 no
C(12) H(12) 0.95 no
C(13) C(14) 1.396(8) yes
C(13) C(18) 1.370(7) yes
C(14) C(15) 1.388(8) yes
C(14) H(14) 0.95 no
C(15) C(16) 1.37(1) yes
C(15) H(15) 0.94 no
C(16) C(17) 1.36(1) yes
C(16) H(16) 0.95 no
C(17) C(18) 1.39(1) yes
C(17) H(17) 0.94 no
C(18) H(18) 0.95 no
C(19) C(20) 1.423(7) yes
C(19) C(23) 1.426(6) yes
C(20) C(21) 1.424(7) yes
C(20) H(20) 0.95 no
C(21) C(22) 1.399(8) yes
C(21) H(21) 0.95 no
C(22) C(23) 1.405(7) yes
C(22) H(22) 0.95 no
C(23) H(23) 0.95 no
C(24) C(25) 1.382(8) yes
C(24) C(28) 1.397(9) yes
C(24) H(24) 0.95 no
C(25) C(26) 1.403(9) yes
C(25) H(25) 0.96 no
C(26) C(27) 1.38(1) yes
C(26) H(26) 0.96 no
C(27) C(28) 1.403(9) yes
C(27) H(27) 0.94 no
C(28) H(28) 0.94 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(16) C(23) 3.507(9) 1_455 no
