#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307805.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_4307805
loop_
_publ_author_name
'Michael Middleditch'
'James C. Anderson'
'Alexander J. Blake'
'Clare Wilson'
_publ_section_title
;
A Series of [3 + 2] Cycloaddition Products from the Reaction of Rhenium Oxo
Complexes with Diphenyl Ketene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2797
_journal_page_last               2804
_journal_paper_doi               10.1021/ic062290b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C24 H19 N6 O2 Re, Re O4, C H2 Cl2, 0.25(C H4 O)'
_chemical_formula_sum            'C25.25 H22 Cl2 N6 O8.25 Re2'
_chemical_formula_weight         984.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.291(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5255(4)
_cell_length_b                   31.2728(14)
_cell_length_c                   12.1317(6)
_cell_measurement_reflns_used    13555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.55
_cell_volume                     3134.4(3)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen et al., 2004); PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28970
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.944
_exptl_absorpt_correction_T_max  0.081
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_platon_squeeze_details
; 
 See above
;
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.01
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0312
_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)+(0.055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                6336
_reflns_number_total             7325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062290bsi20061201_094724_3.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Re Re 0.516389(19) 0.175655(5) 0.106610(13) 0.02962(6) Uani 1 1 d . . .
O3 O 0.3548(4) 0.15984(11) 0.1517(3) 0.0450(8) Uani 1 1 d . . .
C7 C 0.7318(5) 0.10036(14) 0.0331(4) 0.0361(9) Uani 1 1 d . . .
H1 H 0.7915 0.0757 0.0104 0.043 Uiso 1 1 calc R . .
N4 N 0.8189(4) 0.13918(12) 0.0251(3) 0.0360(8) Uani 1 1 d . . .
N3 N 0.7545(4) 0.17714(11) 0.0510(3) 0.0338(8) Uani 1 1 d . . .
C4 C 0.8568(5) 0.20730(15) 0.0334(4) 0.0375(10) Uani 1 1 d . . .
H4 H 0.8439 0.2370 0.0444 0.045 Uiso 1 1 calc R . .
C5 C 0.9838(6) 0.18949(17) -0.0029(4) 0.0433(11) Uani 1 1 d . . .
H5 H 1.0718 0.2040 -0.0212 0.052 Uiso 1 1 calc R . .
C6 C 0.9549(5) 0.14562(16) -0.0069(4) 0.0401(10) Uani 1 1 d . . .
H6 H 1.0206 0.1242 -0.0285 0.048 Uiso 1 1 calc R . .
N5 N 0.7215(4) 0.09439(11) 0.1491(3) 0.0341(8) Uani 1 1 d . . .
N2 N 0.6560(4) 0.12585(12) 0.2015(3) 0.0368(8) Uani 1 1 d . . .
C9 C 0.6781(6) 0.11306(17) 0.3088(4) 0.0465(11) Uani 1 1 d . . .
H9 H 0.6435 0.1285 0.3660 0.056 Uiso 1 1 calc R . .
C10 C 0.7593(7) 0.07384(17) 0.3258(4) 0.0538(14) Uani 1 1 d . . .
H10 H 0.7890 0.0580 0.3947 0.065 Uiso 1 1 calc R . .
C11 C 0.7871(6) 0.06300(16) 0.2240(4) 0.0450(11) Uani 1 1 d . . .
H11 H 0.8420 0.0382 0.2081 0.054 Uiso 1 1 calc R . .
N6 N 0.5712(4) 0.10302(11) -0.0445(3) 0.0337(8) Uani 1 1 d . . .
N1 N 0.4747(4) 0.13677(11) -0.0362(3) 0.0321(7) Uani 1 1 d . . .
C14 C 0.3579(5) 0.13727(15) -0.1318(4) 0.0371(10) Uani 1 1 d . . .
H14 H 0.2715 0.1573 -0.1496 0.045 Uiso 1 1 calc R . .
C15 C 0.3820(6) 0.10369(17) -0.2019(4) 0.0466(11) Uani 1 1 d . . .
H15 H 0.3162 0.0966 -0.2748 0.056 Uiso 1 1 calc R . .
C16 C 0.5186(6) 0.08324(16) -0.1448(4) 0.0417(10) Uani 1 1 d . . .
H16 H 0.5676 0.0593 -0.1711 0.050 Uiso 1 1 calc R . .
C1 C 0.5969(5) 0.26096(14) 0.1799(3) 0.0339(9) Uani 1 1 d . . .
C2 C 0.4721(5) 0.26585(13) 0.0645(3) 0.0308(8) Uani 1 1 d . . .
O1 O 0.6304(4) 0.22034(10) 0.2100(2) 0.0369(7) Uani 1 1 d . . .
O4 O 0.6568(4) 0.29024(11) 0.2380(3) 0.0490(9) Uani 1 1 d . . .
O2 O 0.4500(3) 0.22466(9) 0.0106(2) 0.0314(6) Uani 1 1 d . . .
C1P C 0.5327(5) 0.29746(14) -0.0128(3) 0.0319(9) Uani 1 1 d . . .
C2P C 0.5562(5) 0.28372(16) -0.1164(4) 0.0373(10) Uani 1 1 d . . .
C3P C 0.6086(6) 0.31287(18) -0.1873(4) 0.0452(11) Uani 1 1 d . . .
H3P H 0.6262 0.3034 -0.2577 0.054 Uiso 1 1 calc R . .
C4P C 0.6350(6) 0.35536(18) -0.1557(5) 0.0501(13) Uani 1 1 d . . .
H4P H 0.6705 0.3751 -0.2039 0.060 Uiso 1 1 calc R . .
C5P C 0.6089(6) 0.36871(17) -0.0523(5) 0.0494(12) Uani 1 1 d . . .
H5P H 0.6261 0.3978 -0.0301 0.059 Uiso 1 1 calc R . .
C6P C 0.5585(6) 0.34026(16) 0.0179(4) 0.0426(10) Uani 1 1 d . . .
H6P H 0.5410 0.3499 0.0882 0.051 Uiso 1 1 calc R . .
C7P C 0.3103(5) 0.28116(13) 0.0836(3) 0.0304(8) Uani 1 1 d . . .
C8P C 0.1849(5) 0.28974(15) -0.0131(4) 0.0385(10) Uani 1 1 d . . .
H8 H 0.2011 0.2852 -0.0869 0.046 Uiso 1 1 calc R . .
C9P C 0.0380(6) 0.30474(17) -0.0007(5) 0.0480(12) Uani 1 1 d . . .
H9P H -0.0470 0.3099 -0.0665 0.058 Uiso 1 1 calc R . .
C10P C 0.0123(6) 0.31242(17) 0.1052(5) 0.0502(13) Uani 1 1 d . . .
H10P H -0.0890 0.3231 0.1123 0.060 Uiso 1 1 calc R . .
C11P C 0.1344(6) 0.30451(16) 0.2005(5) 0.0480(12) Uani 1 1 d . . .
H11P H 0.1172 0.3098 0.2737 0.058 Uiso 1 1 calc R . .
C12P C 0.2830(6) 0.28884(15) 0.1905(4) 0.0409(10) Uani 1 1 d . . .
H12P H 0.3664 0.2833 0.2570 0.049 Uiso 1 1 calc R . .
Re2 Re 0.22346(2) 0.035243(6) 0.078096(17) 0.04133(7) Uani 1 1 d . . .
O21 O 0.4211(6) 0.0427(2) 0.1368(6) 0.132(3) Uani 1 1 d . . .
O22 O 0.1813(5) -0.01782(12) 0.0511(4) 0.0723(12) Uani 1 1 d . . .
O23 O 0.1094(7) 0.05468(17) 0.1653(5) 0.0932(17) Uani 1 1 d . . .
O24 O 0.1737(8) 0.06467(19) -0.0442(5) 0.109(2) Uani 1 1 d . . .
C1S C 0.4301(13) 0.4523(3) 0.2243(7) 0.107(3) Uani 1 1 d . . .
H1SA H 0.5098 0.4533 0.2990 0.128 Uiso 1 1 calc R . .
H1SB H 0.3453 0.4737 0.2258 0.128 Uiso 1 1 calc R . .
Cl1 Cl 0.3425(3) 0.40258(6) 0.2076(2) 0.1020(7) Uani 1 1 d . . .
Cl2 Cl 0.5265(2) 0.46667(5) 0.11999(12) 0.0683(4) 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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 Re O1 108.56(15) . . ?
O3 Re O2 106.83(15) . . ?
O3 Re N3 163.79(14) . . ?
O3 Re N2 90.16(16) . . ?
O3 Re N1 96.55(15) . . ?
O1 Re O2 81.12(12) . . ?
O1 Re N3 80.73(13) . . ?
O1 Re N2 93.04(13) . . ?
O1 Re N1 154.80(14) . . ?
O2 Re N3 87.44(12) . . ?
O2 Re N2 162.99(14) . . ?
O2 Re N1 89.82(12) . . ?
N3 Re N2 75.83(14) . . ?
N3 Re N1 75.39(13) . . ?
N2 Re N1 88.86(14) . . ?
N4 C7 N5 109.4(4) . . ?
N4 C7 N6 109.0(3) . . ?
N5 C7 N6 111.3(4) . . ?
N4 C7 H1 109.1 . . ?
N5 C7 H1 109.1 . . ?
N6 C7 H1 109.1 . . ?
C6 N4 N3 111.3(4) . . ?
C6 N4 C7 130.6(4) . . ?
N3 N4 C7 118.1(3) . . ?
C4 N3 N4 105.0(4) . . ?
C4 N3 Re 136.2(3) . . ?
N4 N3 Re 118.8(3) . . ?
N3 C4 C5 111.1(4) . . ?
N3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C4 C5 C6 105.2(4) . . ?
C4 C5 H5 127.4 . . ?
C6 C5 H5 127.4 . . ?
N4 C6 C5 107.4(4) . . ?
N4 C6 H6 126.3 . . ?
C5 C6 H6 126.3 . . ?
C11 N5 N2 110.9(4) . . ?
C11 N5 C7 129.1(4) . . ?
N2 N5 C7 119.5(3) . . ?
C9 N2 N5 105.3(4) . . ?
C9 N2 Re 132.6(3) . . ?
N5 N2 Re 121.1(3) . . ?
N2 C9 C10 110.7(5) . . ?
N2 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C11 C10 C9 106.0(4) . . ?
C11 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
C10 C11 N5 107.0(4) . . ?
C10 C11 H11 126.5 . . ?
N5 C11 H11 126.5 . . ?
C16 N6 N1 110.7(3) . . ?
C16 N6 C7 127.6(4) . . ?
N1 N6 C7 119.0(3) . . ?
C14 N1 N6 106.4(3) . . ?
C14 N1 Re 131.2(3) . . ?
N6 N1 Re 122.4(2) . . ?
N1 C14 C15 109.3(4) . . ?
N1 C14 H14 125.3 . . ?
C15 C14 H14 125.3 . . ?
C16 C15 C14 106.2(4) . . ?
C16 C15 H15 126.9 . . ?
C14 C15 H15 126.9 . . ?
N6 C16 C15 107.4(4) . . ?
N6 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
O4 C1 O1 122.6(4) . . ?
O4 C1 C2 124.1(4) . . ?
O1 C1 C2 113.4(3) . . ?
O2 C2 C7P 109.1(3) . . ?
O2 C2 C1P 109.0(3) . . ?
C7P C2 C1P 110.0(3) . . ?
O2 C2 C1 108.0(3) . . ?
C7P C2 C1 109.8(3) . . ?
C1P C2 C1 110.9(3) . . ?
C1 O1 Re 117.6(2) . . ?
C2 O2 Re 116.9(2) . . ?
C2P C1P C6P 119.4(4) . . ?
C2P C1P C2 119.9(4) . . ?
C6P C1P C2 120.6(4) . . ?
C1P C2P C3P 119.6(5) . . ?
C4P C3P C2P 120.6(5) . . ?
C4P C3P H3P 119.7 . . ?
C2P C3P H3P 119.7 . . ?
C3P C4P C5P 119.1(5) . . ?
C3P C4P H4P 120.5 . . ?
C5P C4P H4P 120.5 . . ?
C6P C5P C4P 120.6(5) . . ?
C6P C5P H5P 119.7 . . ?
C4P C5P H5P 119.7 . . ?
C5P C6P C1P 120.7(5) . . ?
C5P C6P H6P 119.7 . . ?
C1P C6P H6P 119.7 . . ?
C12P C7P C8P 118.4(4) . . ?
C12P C7P C2 124.0(4) . . ?
C8P C7P C2 117.5(4) . . ?
C9P C8P C7P 119.9(4) . . ?
C9P C8P H8 120.0 . . ?
C7P C8P H8 120.0 . . ?
C10P C9P C8P 121.2(5) . . ?
C10P C9P H9P 119.4 . . ?
C8P C9P H9P 119.4 . . ?
C11P C10P C9P 119.5(5) . . ?
C11P C10P H10P 120.3 . . ?
C9P C10P H10P 120.3 . . ?
C10P C11P C12P 120.5(5) . . ?
C10P C11P H11P 119.8 . . ?
C12P C11P H11P 119.8 . . ?
C11P C12P C7P 120.4(4) . . ?
C11P C12P H12P 119.8 . . ?
C7P C12P H12P 119.8 . . ?
O21 Re2 O22 111.0(3) . . ?
O21 Re2 O23 110.6(3) . . ?
O21 Re2 O24 107.6(4) . . ?
O22 Re2 O23 109.7(2) . . ?
O22 Re2 O24 111.1(3) . . ?
O23 Re2 O24 106.7(3) . . ?
Cl1 C1S Cl2 114.9(4) . . ?
Cl1 C1S H1SA 108.5 . . ?
Cl2 C1S H1SA 108.5 . . ?
Cl1 C1S H1SB 108.5 . . ?
Cl2 C1S H1SB 108.5 . . ?
H1SA C1S H1SB 107.5 . . ?
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
Re O3 1.677(3) . ?
Re O1 1.967(3) . ?
Re O2 1.924(3) . ?
Re N3 2.292(4) . ?
Re N2 2.119(4) . ?
Re N1 2.074(3) . ?
C7 N4 1.439(6) . ?
C7 N5 1.443(6) . ?
C7 N6 1.460(5) . ?
C7 H1 1.0000 . ?
N4 C6 1.326(6) . ?
N4 N3 1.376(5) . ?
N3 C4 1.337(6) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N5 C11 1.361(6) . ?
N5 N2 1.363(5) . ?
N2 C9 1.330(6) . ?
C9 C10 1.398(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
N6 C16 1.339(6) . ?
N6 N1 1.358(5) . ?
N1 C14 1.329(5) . ?
C14 C15 1.398(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C1 O4 1.192(5) . ?
C1 O1 1.333(5) . ?
C1 C2 1.542(5) . ?
C2 O2 1.436(5) . ?
C2 C7P 1.531(6) . ?
C2 C1P 1.537(6) . ?
C1P C2P 1.389(6) . ?
C1P C6P 1.392(7) . ?
C2P C3P 1.399(6) . ?
C3P C4P 1.386(8) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.391(8) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.372(7) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
C7P C12P 1.394(6) . ?
C7P C8P 1.405(6) . ?
C8P C9P 1.379(7) . ?
C8P H8 0.9500 . ?
C9P C10P 1.377(7) . ?
C9P H9P 0.9500 . ?
C10P C11P 1.374(7) . ?
C10P H10P 0.9500 . ?
C11P C12P 1.391(7) . ?
C11P H11P 0.9500 . ?
C12P H12P 0.9500 . ?
Re2 O21 1.676(5) . ?
Re2 O22 1.712(4) . ?
Re2 O23 1.715(4) . ?
Re2 O24 1.709(5) . ?
C1S Cl1 1.715(8) . ?
C1S Cl2 1.730(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C7 N4 C6 119.9(5) . . . . ?
N6 C7 N4 C6 -118.2(5) . . . . ?
N5 C7 N4 N3 -62.0(5) . . . . ?
N6 C7 N4 N3 59.9(5) . . . . ?
C6 N4 N3 C4 0.1(5) . . . . ?
C7 N4 N3 C4 -178.4(4) . . . . ?
C6 N4 N3 Re 179.1(3) . . . . ?
C7 N4 N3 Re 0.7(5) . . . . ?
O3 Re N3 C4 -166.6(5) . . . . ?
O2 Re N3 C4 41.2(4) . . . . ?
O1 Re N3 C4 -40.2(4) . . . . ?
N1 Re N3 C4 131.7(4) . . . . ?
N2 Re N3 C4 -135.7(4) . . . . ?
O3 Re N3 N4 14.8(7) . . . . ?
O2 Re N3 N4 -137.4(3) . . . . ?
O1 Re N3 N4 141.2(3) . . . . ?
N1 Re N3 N4 -46.9(3) . . . . ?
N2 Re N3 N4 45.6(3) . . . . ?
N4 N3 C4 C5 0.0(5) . . . . ?
Re N3 C4 C5 -178.8(3) . . . . ?
N3 C4 C5 C6 -0.1(5) . . . . ?
N3 N4 C6 C5 -0.2(5) . . . . ?
C7 N4 C6 C5 178.0(4) . . . . ?
C4 C5 C6 N4 0.2(5) . . . . ?
N4 C7 N5 C11 -115.1(5) . . . . ?
N6 C7 N5 C11 124.4(5) . . . . ?
N4 C7 N5 N2 55.7(5) . . . . ?
N6 C7 N5 N2 -64.8(5) . . . . ?
C11 N5 N2 C9 -1.5(5) . . . . ?
C7 N5 N2 C9 -173.9(4) . . . . ?
C11 N5 N2 Re -171.9(3) . . . . ?
C7 N5 N2 Re 15.8(5) . . . . ?
O3 Re N2 C9 -49.3(5) . . . . ?
O2 Re N2 C9 128.5(5) . . . . ?
O1 Re N2 C9 59.3(5) . . . . ?
N1 Re N2 C9 -145.8(5) . . . . ?
N3 Re N2 C9 139.0(5) . . . . ?
O3 Re N2 N5 118.0(3) . . . . ?
O2 Re N2 N5 -64.2(6) . . . . ?
O1 Re N2 N5 -133.4(3) . . . . ?
N1 Re N2 N5 21.4(3) . . . . ?
N3 Re N2 N5 -53.8(3) . . . . ?
N5 N2 C9 C10 0.8(6) . . . . ?
Re N2 C9 C10 169.5(4) . . . . ?
N2 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 N5 -1.2(6) . . . . ?
N2 N5 C11 C10 1.7(5) . . . . ?
C7 N5 C11 C10 173.2(5) . . . . ?
N4 C7 N6 C16 104.9(5) . . . . ?
N5 C7 N6 C16 -134.4(5) . . . . ?
N4 C7 N6 N1 -54.8(5) . . . . ?
N5 C7 N6 N1 65.9(5) . . . . ?
C16 N6 N1 C14 1.6(5) . . . . ?
C7 N6 N1 C14 164.4(4) . . . . ?
C16 N6 N1 Re -179.9(3) . . . . ?
C7 N6 N1 Re -17.1(5) . . . . ?
O3 Re N1 C14 67.5(4) . . . . ?
O2 Re N1 C14 -39.5(4) . . . . ?
O1 Re N1 C14 -107.8(4) . . . . ?
N2 Re N1 C14 157.5(4) . . . . ?
N3 Re N1 C14 -126.9(4) . . . . ?
O3 Re N1 N6 -110.6(3) . . . . ?
O2 Re N1 N6 142.4(3) . . . . ?
O1 Re N1 N6 74.1(4) . . . . ?
N2 Re N1 N6 -20.6(3) . . . . ?
N3 Re N1 N6 55.0(3) . . . . ?
N6 N1 C14 C15 -0.7(5) . . . . ?
Re N1 C14 C15 -179.0(3) . . . . ?
N1 C14 C15 C16 -0.4(6) . . . . ?
N1 N6 C16 C15 -1.8(5) . . . . ?
C7 N6 C16 C15 -162.8(4) . . . . ?
C14 C15 C16 N6 1.3(6) . . . . ?
O4 C1 C2 O2 169.8(4) . . . . ?
O1 C1 C2 O2 -11.2(5) . . . . ?
O4 C1 C2 C7P -71.4(6) . . . . ?
O1 C1 C2 C7P 107.7(4) . . . . ?
O4 C1 C2 C1P 50.5(6) . . . . ?
O1 C1 C2 C1P -130.5(4) . . . . ?
O4 C1 O1 Re 178.2(4) . . . . ?
C2 C1 O1 Re -0.9(5) . . . . ?
O3 Re O1 C1 -95.8(3) . . . . ?
O2 Re O1 C1 9.1(3) . . . . ?
N1 Re O1 C1 79.2(4) . . . . ?
N2 Re O1 C1 173.0(3) . . . . ?
N3 Re O1 C1 97.9(3) . . . . ?
C7P C2 O2 Re -100.3(3) . . . . ?
C1P C2 O2 Re 139.5(3) . . . . ?
C1 C2 O2 Re 19.0(4) . . . . ?
O3 Re O2 C2 90.7(3) . . . . ?
O1 Re O2 C2 -16.1(3) . . . . ?
N1 Re O2 C2 -172.5(3) . . . . ?
N2 Re O2 C2 -86.9(5) . . . . ?
N3 Re O2 C2 -97.1(3) . . . . ?
O2 C2 C1P C2P 0.2(5) . . . . ?
C7P C2 C1P C2P -119.4(4) . . . . ?
C1 C2 C1P C2P 118.9(4) . . . . ?
O2 C2 C1P C6P 177.7(4) . . . . ?
C7P C2 C1P C6P 58.1(5) . . . . ?
C1 C2 C1P C6P -63.6(5) . . . . ?
C6P C1P C2P C3P 1.3(6) . . . . ?
C2 C1P C2P C3P 178.8(4) . . . . ?
C1P C2P C3P C4P -0.9(7) . . . . ?
C2P C3P C4P C5P 0.0(7) . . . . ?
C3P C4P C5P C6P 0.4(7) . . . . ?
C4P C5P C6P C1P 0.1(7) . . . . ?
C2P C1P C6P C5P -0.9(7) . . . . ?
C2 C1P C6P C5P -178.4(4) . . . . ?
O2 C2 C7P C12P 117.5(4) . . . . ?
C1P C2 C7P C12P -123.0(4) . . . . ?
C1 C2 C7P C12P -0.6(6) . . . . ?
O2 C2 C7P C8P -65.5(5) . . . . ?
C1P C2 C7P C8P 54.0(5) . . . . ?
C1 C2 C7P C8P 176.4(4) . . . . ?
C12P C7P C8P C9P -1.0(7) . . . . ?
C2 C7P C8P C9P -178.2(4) . . . . ?
C7P C8P C9P C10P 1.4(8) . . . . ?
C8P C9P C10P C11P -0.8(8) . . . . ?
C9P C10P C11P C12P 0.0(8) . . . . ?
C10P C11P C12P C7P 0.3(8) . . . . ?
C8P C7P C12P C11P 0.2(7) . . . . ?
C2 C7P C12P C11P 177.2(4) . . . . ?
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 0.000 0.500 0.000 155.4 7.9
2 0.500 0.000 0.500 155.3 9.0
