#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/35/4323534.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_4323534
loop_
_publ_author_name
'Suzanne Bélanger'
'André L. Beauchamp'
_publ_section_title
;
 Oxo Ligand Reactivity in the [ReO2L4]+ Complex of 1-Methylimidazole.
 Preparation and Crystal Structures of Salts Containing the ReOL43+ Core
 and Apical CH3O-, BF3O2-, and (CH3O)2PO2- Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3640
_journal_page_last               3647
_journal_paper_doi               10.1021/ic970067w
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'Re P3 F12 O5 N8 C25 H38'
_chemical_formula_sum            'C25 H38 F12 N8 O5 P3 Re'
_chemical_formula_weight         1037.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-93 (Sheldrick,1995)'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.165(4)
_cell_length_b                   13.052(6)
_cell_length_c                   20.931(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      10.50
_cell_measurement_theta_min      10.00
_cell_volume                     3850(2)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       'Theta/2theta scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24362
_diffrn_reflns_theta_max         69.63
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        11.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    7.74
_exptl_absorpt_correction_T_max  0.6768
_exptl_absorpt_correction_T_min  0.4338
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.918
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.561
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_obs         0.0853
_reflns_number_observed          5173
_reflns_number_total             6993
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970067w_2.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3849.7(24)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4323534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re Re 0.17574(2) 0.07284(2) 0.217049(11) 0.03609(8) Uani 1 d . .
O1 O 0.2035(3) 0.1866(3) 0.2492(2) 0.0473(9) Uani 1 d . .
O2 O 0.1424(2) -0.0645(3) 0.1804(2) 0.0411(8) Uani 1 d . .
N11 N -0.0091(3) 0.2309(4) 0.0793(2) 0.0434(11) Uani 1 d . .
C21 C 0.0324(3) 0.2129(4) 0.1379(3) 0.0413(13) Uani 1 d . .
H21 H 0.0232(3) 0.2522(4) 0.1744(3) 0.050 Uiso 1 calc R .
N31 N 0.0889(3) 0.1312(4) 0.1378(2) 0.0396(10) Uani 1 d . .
C41 C 0.0823(4) 0.0964(5) 0.0750(3) 0.0483(15) Uani 1 d . .
H41 H 0.1145(4) 0.0398(5) 0.0598(3) 0.058 Uiso 1 calc R .
C51 C 0.0218(4) 0.1579(5) 0.0398(3) 0.0478(14) Uani 1 d . .
H51 H 0.0038(4) 0.1518(5) -0.0046(3) 0.057 Uiso 1 calc R .
C61 C -0.0750(4) 0.3147(5) 0.0611(3) 0.063(2) Uani 1 d . .
H61A H -0.1354(11) 0.2867(5) 0.0432(20) 0.094 Uiso 1 calc R .
H61B H -0.0490(15) 0.3575(20) 0.0293(16) 0.094 Uiso 1 calc R .
H61C H -0.0843(24) 0.3554(20) 0.0987(5) 0.094 Uiso 1 calc R .
N12 N -0.0906(3) 0.0324(4) 0.2872(2) 0.0519(13) Uani 1 d . .
C22 C -0.0334(4) 0.0465(4) 0.2414(3) 0.0440(14) Uani 1 d . .
H22 H -0.0534(4) 0.0499(4) 0.1972(3) 0.053 Uiso 1 calc R .
N32 N 0.0554(3) 0.0549(3) 0.2668(2) 0.0406(11) Uani 1 d . .
C42 C 0.0543(4) 0.0458(4) 0.3323(3) 0.0462(14) Uani 1 d . .
H42 H 0.1077(4) 0.0485(4) 0.3629(3) 0.055 Uiso 1 calc R .
C52 C -0.0351(4) 0.0325(5) 0.3449(3) 0.058(2) Uani 1 d . .
H52 H -0.0563(4) 0.0246(5) 0.3858(3) 0.069 Uiso 1 calc R .
C62 C -0.1935(4) 0.0226(8) 0.2766(4) 0.093(3) Uani 1 d . .
H62A H -0.2228(4) 0.0860(18) 0.2886(28) 0.139 Uiso 1 calc R .
H62B H -0.2141(6) -0.0331(32) 0.3026(23) 0.139 Uiso 1 calc R .
H62C H -0.2121(5) 0.0085(48) 0.2316(7) 0.139 Uiso 1 calc R .
N13 N 0.3717(3) -0.0464(4) 0.3644(2) 0.0529(13) Uani 1 d . .
C23 C 0.3386(4) 0.0241(5) 0.3225(3) 0.0511(15) Uani 1 d . .
H23 H 0.3674(4) 0.0878(5) 0.3164(3) 0.061 Uiso 1 calc R .
N33 N 0.2586(3) -0.0083(4) 0.2905(2) 0.0433(11) Uani 1 d . .
C43 C 0.2422(4) -0.1055(5) 0.3135(3) 0.052(2) Uani 1 d . .
H43 H 0.1908(4) -0.1483(5) 0.2996(3) 0.063 Uiso 1 calc R .
C53 C 0.3128(4) -0.1280(5) 0.3595(3) 0.060(2) Uani 1 d . .
H53 H 0.3198(4) -0.1889(5) 0.3836(3) 0.073 Uiso 1 calc R .
C63 C 0.4572(5) -0.0365(7) 0.4098(4) 0.090(3) Uani 1 d . .
H63A H 0.5013(18) -0.0911(28) 0.4023(19) 0.135 Uiso 1 calc R .
H63B H 0.4400(7) -0.0411(46) 0.4534(4) 0.135 Uiso 1 calc R .
H63C H 0.4869(24) 0.0293(20) 0.4037(20) 0.135 Uiso 1 calc R .
N14 N 0.3865(3) 0.1115(4) 0.0912(2) 0.0473(12) Uani 1 d . .
C24 C 0.3061(4) 0.1343(5) 0.1153(3) 0.0450(14) Uani 1 d . .
H24 H 0.2663(4) 0.1898(5) 0.1024(3) 0.054 Uiso 1 calc R .
N34 N 0.2902(3) 0.0662(4) 0.1607(2) 0.0412(10) Uani 1 d . .
C44 C 0.3645(4) -0.0035(5) 0.1640(3) 0.0465(14) Uani 1 d . .
H44 H 0.3721(4) -0.0605(5) 0.1915(3) 0.056 Uiso 1 calc R .
C54 C 0.4236(4) 0.0249(5) 0.1209(3) 0.055(2) Uani 1 d . .
H54 H 0.4798(4) -0.0086(5) 0.1127(3) 0.066 Uiso 1 calc R .
C64 C 0.4273(4) 0.1685(5) 0.0402(3) 0.067(2) Uani 1 d . .
H64A H 0.4351(31) 0.1229(10) 0.0045(10) 0.101 Uiso 1 calc R .
H64B H 0.4885(16) 0.1961(30) 0.0566(7) 0.101 Uiso 1 calc R .
H64C H 0.3851(17) 0.2242(22) 0.0256(16) 0.101 Uiso 1 calc R .
P1 P 0.08136(11) -0.16240(13) 0.17633(8) 0.0489(4) Uani 1 d . .
O3 O 0.0526(3) -0.2036(4) 0.2358(2) 0.0695(13) Uani 1 d . .
O4 O -0.0028(3) -0.1328(4) 0.1264(2) 0.0700(14) Uani 1 d . .
C4 C -0.0919(5) -0.1868(7) 0.1214(4) 0.091(3) Uani 1 d . .
H4A H -0.0826(9) -0.2562(16) 0.1067(27) 0.137 Uiso 1 calc R .
H4B H -0.1372(14) -0.1518(26) 0.0910(22) 0.137 Uiso 1 calc R .
H4C H -0.1160(21) -0.1887(40) 0.1632(7) 0.137 Uiso 1 calc R .
O5 O 0.1425(4) -0.2447(4) 0.1455(3) 0.094(2) Uani 1 d . .
C5 C 0.1999(5) -0.2236(7) 0.0968(4) 0.095(3) Uani 1 d . .
H5A H 0.2152(34) -0.2871(8) 0.0760(19) 0.143 Uiso 1 calc R .
H5B H 0.2580(19) -0.1909(41) 0.1150(6) 0.143 Uiso 1 calc R .
H5C H 0.1665(17) -0.1783(36) 0.0655(15) 0.143 Uiso 1 calc R .
P3 P 0.28131(12) 0.5686(2) 0.42755(9) 0.0610(4) Uani 1 d . .
F13 F 0.2259(4) 0.5234(5) 0.4802(3) 0.135(2) Uani 1 d . .
F23 F 0.3782(3) 0.5400(5) 0.4680(3) 0.128(2) Uani 1 d . .
F33 F 0.2851(4) 0.6749(4) 0.4612(3) 0.120(2) Uani 1 d . .
F43 F 0.2827(5) 0.4634(4) 0.3913(3) 0.143(2) Uani 1 d . .
F53 F 0.3432(4) 0.6146(5) 0.3751(3) 0.122(2) Uani 1 d . .
F63 F 0.1897(4) 0.5998(5) 0.3857(3) 0.150(3) Uani 1 d . .
P2 P 0.23080(14) 0.0744(2) 0.52168(9) 0.0672(5) Uani 1 d . .
F12 F 0.1183(4) 0.0673(6) 0.5045(4) 0.187(3) Uani 1 d . .
F22 F 0.2233(6) -0.0235(5) 0.5567(4) 0.202(4) Uani 1 d . .
F32 F 0.3342(4) 0.0861(6) 0.5372(5) 0.216(4) Uani 1 d . .
F42 F 0.2330(5) 0.0283(8) 0.4581(3) 0.215(4) Uani 1 d . .
F52 F 0.2265(5) 0.1848(6) 0.4965(4) 0.195(4) Uani 1 d . .
F62 F 0.2088(6) 0.1314(5) 0.5829(3) 0.232(4) Uani 1 d . .
C17 C 0.4803(6) 0.7350(5) 0.1478(3) 0.082(6) Uani 0.50 d PR -1
C27 C 0.5600(6) 0.7977(5) 0.1537(3) 0.199(23) Uani 0.50 d PR -1
H27 H 0.5863(6) 0.8204(5) 0.1167(3) 0.239 Uiso 0.50 calc PR -1
C37 C 0.6007(6) 0.8270(5) 0.2141(3) 0.276(43) Uani 0.50 d PR -1
H37 H 0.6546(6) 0.8695(5) 0.2181(3) 0.331 Uiso 0.50 calc PR -1
C47 C 0.5618(6) 0.7935(5) 0.2688(3) 0.137(12) Uani 0.50 d PR -1
H47 H 0.5893(6) 0.8133(5) 0.3097(3) 0.165 Uiso 0.50 calc PR -1
C57 C 0.4821(6) 0.7307(5) 0.2630(3) 0.107(10) Uani 0.50 d PR -1
H57 H 0.4557(6) 0.7081(5) 0.2999(3) 0.128 Uiso 0.50 calc PR -1
C67 C 0.4414(6) 0.7015(5) 0.2025(3) 0.115(9) Uani 0.50 d PR -1
H67 H 0.3875(6) 0.6590(5) 0.1986(3) 0.138 Uiso 0.50 calc PR -1
C77 C 0.4434(7) 0.7186(7) 0.0752(5) 0.133(8) Uani 0.50 d P -1
H77A H 0.3829(6) 0.6832(10) 0.0721(5) 0.199 Uiso 0.50 calc PR -1
H77B H 0.4890(6) 0.6779(9) 0.0546(5) 0.199 Uiso 0.50 calc PR -1
H77C H 0.4356(10) 0.7846(7) 0.0540(5) 0.199 Uiso 0.50 calc PR -1
C18 C 0.5546(9) 0.7967(8) 0.2222(5) 0.089(8) Uani 0.50 d PR -2
C28 C 0.5040(6) 0.7400(10) 0.2634(5) 0.141(17) Uani 0.50 d PR -2
H28 H 0.5173(6) 0.7473(10) 0.3081(5) 0.169 Uiso 0.50 calc PR -2
C38 C 0.4339(7) 0.6723(9) 0.2386(5) 0.124(11) Uani 0.50 d PR -2
H38 H 0.3997(7) 0.6339(9) 0.2664(5) 0.149 Uiso 0.50 calc PR -2
C48 C 0.4144(7) 0.6615(9) 0.1725(5) 0.109(9) Uani 0.50 d PR -2
H48 H 0.3669(7) 0.6157(9) 0.1557(5) 0.131 Uiso 0.50 calc PR -2
C58 C 0.4649(7) 0.7182(8) 0.1313(5) 0.149(14) Uani 0.50 d PR -2
H58 H 0.4517(8) 0.7109(7) 0.0866(5) 0.179 Uiso 0.50 calc PR -2
C68 C 0.5351(9) 0.7859(8) 0.1561(5) 0.068(5) Uani 0.50 d PR -2
H68 H 0.5693(9) 0.8243(8) 0.1283(5) 0.082 Uiso 0.50 calc PR -2
C78 C 0.6087(27) 0.8519(39) 0.2500(26) 0.270(28) Uani 0.50 d P -2
H78A H 0.6728(27) 0.8293(184) 0.2449(170) 0.406 Uiso 0.50 calc PR -2
H78B H 0.5990(202) 0.8517(257) 0.2952(42) 0.406 Uiso 0.50 calc PR -2
H78C H 0.5996(200) 0.9208(66) 0.2330(139) 0.406 Uiso 0.50 calc PR -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -5.7900 5.8910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Re O2 178.8(2) . . ?
O1 Re N32 94.0(2) . . ?
O2 Re N32 85.2(2) . . ?
O1 Re N34 95.7(2) . . ?
O2 Re N34 85.0(2) . . ?
N32 Re N34 170.3(2) . . ?
O1 Re N31 95.2(2) . . ?
O2 Re N31 85.7(2) . . ?
N32 Re N31 89.6(2) . . ?
N34 Re N31 89.7(2) . . ?
O1 Re N33 93.6(2) . . ?
O2 Re N33 85.5(2) . . ?
N32 Re N33 90.1(2) . . ?
N34 Re N33 89.1(2) . . ?
N31 Re N33 171.2(2) . . ?
P1 O2 Re 151.6(2) . . ?
C21 N11 C51 107.3(5) . . ?
C21 N11 C61 125.8(5) . . ?
C51 N11 C61 126.9(5) . . ?
N11 C21 N31 110.5(5) . . ?
N11 C21 H21 124.8(3) . . ?
N31 C21 H21 124.8(3) . . ?
C21 N31 C41 106.4(5) . . ?
C21 N31 Re 126.2(4) . . ?
C41 N31 Re 127.3(4) . . ?
C51 C41 N31 107.7(5) . . ?
C51 C41 H41 126.2(3) . . ?
N31 C41 H41 126.2(3) . . ?
C41 C51 N11 108.2(5) . . ?
C41 C51 H51 125.9(3) . . ?
N11 C51 H51 125.9(3) . . ?
N11 C61 H61A 109.5(3) . . ?
N11 C61 H61B 109.5(3) . . ?
H61A C61 H61B 109.5 . . ?
N11 C61 H61C 109.5(3) . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 N12 C52 107.4(5) . . ?
C22 N12 C62 125.1(5) . . ?
C52 N12 C62 127.5(5) . . ?
N32 C22 N12 110.2(5) . . ?
N32 C22 H22 124.9(3) . . ?
N12 C22 H22 124.9(3) . . ?
C22 N32 C42 106.7(4) . . ?
C22 N32 Re 126.7(4) . . ?
C42 N32 Re 126.5(4) . . ?
C52 C42 N32 108.4(5) . . ?
C52 C42 H42 125.8(4) . . ?
N32 C42 H42 125.8(3) . . ?
C42 C52 N12 107.3(5) . . ?
C42 C52 H52 126.4(4) . . ?
N12 C52 H52 126.4(3) . . ?
N12 C62 H62A 109.5(4) . . ?
N12 C62 H62B 109.5(4) . . ?
H62A C62 H62B 109.5 . . ?
N12 C62 H62C 109.5(4) . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C23 N13 C53 108.9(5) . . ?
C23 N13 C63 125.5(6) . . ?
C53 N13 C63 125.6(6) . . ?
N13 C23 N33 109.9(6) . . ?
N13 C23 H23 125.0(3) . . ?
N33 C23 H23 125.1(4) . . ?
C23 N33 C43 106.3(5) . . ?
C23 N33 Re 126.1(4) . . ?
C43 N33 Re 127.6(4) . . ?
C53 C43 N33 108.0(6) . . ?
C53 C43 H43 126.0(4) . . ?
N33 C43 H43 126.0(3) . . ?
C43 C53 N13 106.9(6) . . ?
C43 C53 H53 126.6(4) . . ?
N13 C53 H53 126.6(3) . . ?
N13 C63 H63A 109.5(4) . . ?
N13 C63 H63B 109.5(4) . . ?
H63A C63 H63B 109.5 . . ?
N13 C63 H63C 109.5(4) . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 N14 C54 108.4(5) . . ?
C24 N14 C64 125.5(5) . . ?
C54 N14 C64 126.1(5) . . ?
N14 C24 N34 109.6(5) . . ?
N14 C24 H24 125.2(3) . . ?
N34 C24 H24 125.2(3) . . ?
C24 N34 C44 106.9(4) . . ?
C24 N34 Re 124.5(4) . . ?
C44 N34 Re 128.5(4) . . ?
C54 C44 N34 107.9(5) . . ?
C54 C44 H44 126.1(4) . . ?
N34 C44 H44 126.1(3) . . ?
C44 C54 N14 107.3(5) . . ?
C44 C54 H54 126.4(4) . . ?
N14 C54 H54 126.4(3) . . ?
N14 C64 H64A 109.5(4) . . ?
N14 C64 H64B 109.5(3) . . ?
H64A C64 H64B 109.5 . . ?
N14 C64 H64C 109.5(3) . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 P1 O2 117.7(2) . . ?
O3 P1 O4 114.0(3) . . ?
O2 P1 O4 102.7(2) . . ?
O3 P1 O5 108.4(3) . . ?
O2 P1 O5 105.2(2) . . ?
O4 P1 O5 108.3(3) . . ?
C4 O4 P1 122.3(5) . . ?
O4 C4 H4A 109.5(4) . . ?
O4 C4 H4B 109.5(4) . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5(4) . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 P1 123.8(5) . . ?
O5 C5 H5A 109.5(4) . . ?
O5 C5 H5B 109.5(4) . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5(5) . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F13 P3 F63 92.7(4) . . ?
F13 P3 F33 90.8(3) . . ?
F63 P3 F33 90.6(3) . . ?
F13 P3 F43 92.5(4) . . ?
F63 P3 F43 90.4(4) . . ?
F33 P3 F43 176.5(3) . . ?
F13 P3 F23 90.3(3) . . ?
F63 P3 F23 177.0(4) . . ?
F33 P3 F23 88.8(3) . . ?
F43 P3 F23 90.0(3) . . ?
F13 P3 F53 177.3(3) . . ?
F63 P3 F53 90.0(3) . . ?
F33 P3 F53 88.8(3) . . ?
F43 P3 F53 87.8(3) . . ?
F23 P3 F53 87.1(3) . . ?
F42 P2 F32 97.4(5) . . ?
F42 P2 F22 96.0(5) . . ?
F32 P2 F22 95.7(5) . . ?
F42 P2 F52 94.4(5) . . ?
F32 P2 F52 89.0(4) . . ?
F22 P2 F52 167.9(5) . . ?
F42 P2 F62 168.4(5) . . ?
F32 P2 F62 92.7(5) . . ?
F22 P2 F62 88.5(4) . . ?
F52 P2 F62 80.1(4) . . ?
F42 P2 F12 83.3(4) . . ?
F32 P2 F12 177.4(5) . . ?
F22 P2 F12 86.6(4) . . ?
F52 P2 F12 88.5(4) . . ?
F62 P2 F12 86.3(4) . . ?
C67 C17 C27 120.0 . . ?
C67 C17 C77 129.2(5) . . ?
C27 C17 C77 110.6(5) . . ?
C37 C27 C17 120.0 . . ?
C37 C27 H27 120.0 . . ?
C17 C27 H27 120.0 . . ?
C27 C37 C47 120.0 . . ?
C27 C37 H37 120.0 . . ?
C47 C37 H37 120.0 . . ?
C57 C47 C37 120.0 . . ?
C57 C47 H47 120.0 . . ?
C37 C47 H47 120.0 . . ?
C47 C57 C67 120.0 . . ?
C47 C57 H57 120.0 . . ?
C67 C57 H57 120.0 . . ?
C17 C67 C57 120.0 . . ?
C17 C67 H67 120.0 . . ?
C57 C67 H67 120.0 . . ?
C17 C77 H77A 109.5(5) . . ?
C17 C77 H77B 109.5(5) . . ?
H77A C77 H77B 109.5 . . ?
C17 C77 H77C 109.5(5) . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C18 C28 112.0(22) . . ?
C78 C18 C68 127.9(21) . . ?
C28 C18 C68 120.0 . . ?
C38 C28 C18 120.0 . . ?
C38 C28 H28 120.0 . . ?
C18 C28 H28 120.0 . . ?
C28 C38 C48 120.0 . . ?
C28 C38 H38 120.0 . . ?
C48 C38 H38 120.0 . . ?
C58 C48 C38 120.0 . . ?
C58 C48 H48 120.0 . . ?
C38 C48 H48 120.0 . . ?
C48 C58 C68 120.01(7) . . ?
C48 C58 H58 120.0(3) . . ?
C68 C58 H58 120.0(2) . . ?
C58 C68 C18 119.99(7) . . ?
C58 C68 H68 120.00(11) . . ?
C18 C68 H68 120.0 . . ?
C18 C78 H78A 109.5(26) . . ?
C18 C78 H78B 109.5(22) . . ?
H78A C78 H78B 109.5 . . ?
C18 C78 H78C 109.5(22) . . ?
H78A C78 H78C 109.47(6) . . ?
H78B C78 H78C 109.5 . . ?
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 O1 1.660(4) . ?
Re O2 1.988(4) . ?
Re N32 2.099(4) . ?
Re N34 2.102(4) . ?
Re N31 2.106(4) . ?
Re N33 2.120(4) . ?
O2 P1 1.540(4) . ?
N11 C21 1.326(6) . ?
N11 C51 1.364(7) . ?
N11 C61 1.463(7) . ?
C21 N31 1.333(7) . ?
C21 H21 0.94 . ?
N31 C41 1.385(6) . ?
C41 C51 1.339(7) . ?
C41 H41 0.94 . ?
C51 H51 0.94 . ?
C61 H61A 0.97 . ?
C61 H61B 0.97 . ?
C61 H61C 0.97 . ?
N12 C22 1.330(6) . ?
N12 C52 1.373(7) . ?
N12 C62 1.457(7) . ?
C22 N32 1.320(6) . ?
C22 H22 0.94 . ?
N32 C42 1.378(6) . ?
C42 C52 1.331(7) . ?
C42 H42 0.94 . ?
C52 H52 0.94 . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C62 H62C 0.97 . ?
N13 C23 1.324(7) . ?
N13 C53 1.351(8) . ?
N13 C63 1.467(7) . ?
C23 N33 1.326(7) . ?
C23 H23 0.94 . ?
N33 C43 1.386(7) . ?
C43 C53 1.349(8) . ?
C43 H43 0.94 . ?
C53 H53 0.94 . ?
C63 H63A 0.97 . ?
C63 H63B 0.97 . ?
C63 H63C 0.97 . ?
N14 C24 1.326(6) . ?
N14 C54 1.370(8) . ?
N14 C64 1.466(7) . ?
C24 N34 1.336(7) . ?
C24 H24 0.94 . ?
N34 C44 1.387(6) . ?
C44 C54 1.343(8) . ?
C44 H44 0.94 . ?
C54 H54 0.94 . ?
C64 H64A 0.97 . ?
C64 H64B 0.97 . ?
C64 H64C 0.97 . ?
P1 O3 1.452(4) . ?
P1 O4 1.552(4) . ?
P1 O5 1.560(5) . ?
O4 C4 1.440(7) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C4 H4C 0.97 . ?
O5 C5 1.395(8) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C5 H5C 0.97 . ?
P3 F13 1.535(5) . ?
P3 F63 1.545(5) . ?
P3 F33 1.554(5) . ?
P3 F43 1.569(6) . ?
P3 F23 1.583(5) . ?
P3 F53 1.591(5) . ?
P2 F42 1.464(6) . ?
P2 F32 1.476(5) . ?
P2 F22 1.482(6) . ?
P2 F52 1.533(7) . ?
P2 F62 1.542(7) . ?
P2 F12 1.600(6) . ?
C17 C67 1.39 . ?
C17 C27 1.39 . ?
C17 C77 1.572(13) . ?
C27 C37 1.39 . ?
C27 H27 0.94 . ?
C37 C47 1.39 . ?
C37 H37 0.94 . ?
C47 C57 1.39 . ?
C47 H47 0.94 . ?
C57 C67 1.39 . ?
C57 H57 0.94 . ?
C67 H67 0.94 . ?
C77 H77A 0.97 . ?
C77 H77B 0.97 . ?
C77 H77C 0.97 . ?
C18 C78 1.16(5) . ?
C18 C28 1.39 . ?
C18 C68 1.39 . ?
C28 C38 1.3899(14) . ?
C28 H28 0.94 . ?
C38 C48 1.39 . ?
C38 H38 0.94 . ?
C48 C58 1.390(3) . ?
C48 H48 0.94 . ?
C58 C68 1.390(2) . ?
C58 H58 0.94 . ?
C68 H68 0.94 . ?
C78 H78A 0.97 . ?
C78 H78B 0.97 . ?
C78 H78C 0.97 . ?
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
O1 Re O2 P1 46.3(77) . . . . ?
N32 Re O2 P1 -5.2(5) . . . . ?
N34 Re O2 P1 174.8(5) . . . . ?
N31 Re O2 P1 -95.1(5) . . . . ?
N33 Re O2 P1 85.3(5) . . . . ?
C51 N11 C21 N31 0.0(6) . . . . ?
C61 N11 C21 N31 -179.4(5) . . . . ?
N11 C21 N31 C41 0.2(6) . . . . ?
N11 C21 N31 Re 177.3(3) . . . . ?
O1 Re N31 C21 -35.8(4) . . . . ?
O2 Re N31 C21 143.5(4) . . . . ?
N32 Re N31 C21 58.2(4) . . . . ?
N34 Re N31 C21 -131.5(4) . . . . ?
N33 Re N31 C21 146.0(9) . . . . ?
O1 Re N31 C41 140.7(5) . . . . ?
O2 Re N31 C41 -40.0(5) . . . . ?
N32 Re N31 C41 -125.3(5) . . . . ?
N34 Re N31 C41 45.0(5) . . . . ?
N33 Re N31 C41 -37.5(13) . . . . ?
C21 N31 C41 C51 -0.3(6) . . . . ?
Re N31 C41 C51 -177.4(4) . . . . ?
N31 C41 C51 N11 0.3(7) . . . . ?
C21 N11 C51 C41 -0.2(7) . . . . ?
C61 N11 C51 C41 179.1(5) . . . . ?
C52 N12 C22 N32 0.4(7) . . . . ?
C62 N12 C22 N32 178.4(7) . . . . ?
N12 C22 N32 C42 -0.1(7) . . . . ?
N12 C22 N32 Re 177.8(4) . . . . ?
O1 Re N32 C22 117.8(5) . . . . ?
O2 Re N32 C22 -63.2(5) . . . . ?
N34 Re N32 C22 -63.1(12) . . . . ?
N31 Re N32 C22 22.6(5) . . . . ?
N33 Re N32 C22 -148.7(5) . . . . ?
O1 Re N32 C42 -64.8(5) . . . . ?
O2 Re N32 C42 114.3(5) . . . . ?
N34 Re N32 C42 114.3(10) . . . . ?
N31 Re N32 C42 -160.0(5) . . . . ?
N33 Re N32 C42 28.8(5) . . . . ?
C22 N32 C42 C52 -0.2(7) . . . . ?
Re N32 C42 C52 -178.1(4) . . . . ?
N32 C42 C52 N12 0.4(7) . . . . ?
C22 N12 C52 C42 -0.5(8) . . . . ?
C62 N12 C52 C42 -178.5(7) . . . . ?
C53 N13 C23 N33 0.7(7) . . . . ?
C63 N13 C23 N33 -177.9(6) . . . . ?
N13 C23 N33 C43 -0.9(7) . . . . ?
N13 C23 N33 Re -179.3(4) . . . . ?
O1 Re N33 C23 -32.3(5) . . . . ?
O2 Re N33 C23 148.4(5) . . . . ?
N32 Re N33 C23 -126.4(5) . . . . ?
N34 Re N33 C23 63.3(5) . . . . ?
N31 Re N33 C23 145.9(10) . . . . ?
O1 Re N33 C43 149.5(5) . . . . ?
O2 Re N33 C43 -29.8(5) . . . . ?
N32 Re N33 C43 55.5(5) . . . . ?
N34 Re N33 C43 -114.8(5) . . . . ?
N31 Re N33 C43 -32.3(13) . . . . ?
C23 N33 C43 C53 0.7(7) . . . . ?
Re N33 C43 C53 179.1(4) . . . . ?
N33 C43 C53 N13 -0.3(7) . . . . ?
C23 N13 C53 C43 -0.2(7) . . . . ?
C63 N13 C53 C43 178.4(6) . . . . ?
C54 N14 C24 N34 1.1(7) . . . . ?
C64 N14 C24 N34 179.7(6) . . . . ?
N14 C24 N34 C44 -1.0(6) . . . . ?
N14 C24 N34 Re 176.6(4) . . . . ?
O1 Re N34 C24 -59.8(5) . . . . ?
O2 Re N34 C24 121.2(5) . . . . ?
N32 Re N34 C24 121.2(10) . . . . ?
N31 Re N34 C24 35.4(5) . . . . ?
N33 Re N34 C24 -153.2(5) . . . . ?
O1 Re N34 C44 117.3(5) . . . . ?
O2 Re N34 C44 -61.7(5) . . . . ?
N32 Re N34 C44 -61.7(12) . . . . ?
N31 Re N34 C44 -147.5(5) . . . . ?
N33 Re N34 C44 23.9(5) . . . . ?
C24 N34 C44 C54 0.5(7) . . . . ?
Re N34 C44 C54 -177.0(4) . . . . ?
N34 C44 C54 N14 0.1(7) . . . . ?
C24 N14 C54 C44 -0.8(7) . . . . ?
C64 N14 C54 C44 -179.4(6) . . . . ?
Re O2 P1 O3 -38.7(6) . . . . ?
Re O2 P1 O4 87.3(5) . . . . ?
Re O2 P1 O5 -159.5(5) . . . . ?
O3 P1 O4 C4 -31.7(7) . . . . ?
O2 P1 O4 C4 -160.1(6) . . . . ?
O5 P1 O4 C4 88.9(6) . . . . ?
O3 P1 O5 C5 -164.4(6) . . . . ?
O2 P1 O5 C5 -37.7(7) . . . . ?
O4 P1 O5 C5 71.5(7) . . . . ?
C67 C17 C27 C37 0.0 . . . . ?
C77 C17 C27 C37 176.2(5) . . . . ?
C17 C27 C37 C47 0.0 . . . . ?
C27 C37 C47 C57 0.0 . . . . ?
C37 C47 C57 C67 0.0 . . . . ?
C27 C17 C67 C57 0.0 . . . . ?
C77 C17 C67 C57 -175.4(6) . . . . ?
C47 C57 C67 C17 0.0 . . . . ?
C78 C18 C28 C38 177.9(27) . . . . ?
C68 C18 C28 C38 0.0(8) . . . . ?
C18 C28 C38 C48 0.0(8) . . . . ?
C28 C38 C48 C58 0.0 . . . . ?
C38 C48 C58 C68 0.0(8) . . . . ?
C48 C58 C68 C18 0.0(8) . . . . ?
C78 C18 C68 C58 -177.5(36) . . . . ?
C28 C18 C68 C58 0.0 . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135068
