#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:03:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179275 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319533.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_4319533
loop_
_publ_author_name
'Joachin Arias'
'Craig R. Newlands'
'Mahdi M. Abu-Omar'
_publ_section_title
;
 Kinetics and Mechanisms of Catalytic Oxygen Atom Transfer with
 Oxorhenium(V) Oxazoline Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2185
_journal_page_last               2192
_journal_paper_doi               10.1021/ic000917z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C19 H18 F3 N2 O9 Re S'
_chemical_formula_weight         693.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.69(4)
_cell_angle_beta                 99.43(4)
_cell_angle_gamma                108.44(4)
_cell_formula_units_Z            4
_cell_length_a                   13.608(18)
_cell_length_b                   14.755(18)
_cell_length_c                   11.871(14)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      4.8
_cell_volume                     2213(5)
_computing_cell_refinement       'Least (UCLA package)'
_computing_data_collection       'Collect (UCLA package)'
_computing_data_reduction        'Reduce (UCLA package)'
_computing_molecular_graphics    'Ortep (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Picker (Crystal Logic)'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7807
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.666
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.941
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+4.5525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          5517
_reflns_number_total             7807
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000917z.cif
_cod_data_source_block           compound2
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+4.5525P] 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^)+(0.0441P)^2^+4.5525P] 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        2213.2(47)
_cod_database_code               4319533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.97936(3) 0.29891(3) 0.02581(3) 0.01859(12) Uani 1 d . .
O1 O 0.9394(6) 0.1631(5) -0.0443(6) 0.023(2) Uani 1 d . .
O2 O 1.0704(5) 0.4275(5) 0.1059(5) 0.019(2) Uani 1 d . .
O3 O 0.8624(6) 0.3169(5) -0.0028(6) 0.027(2) Uani 1 d . .
O4 O 1.1361(5) 0.2724(5) 0.0689(6) 0.025(2) Uani 1 d . .
N1 N 1.0401(6) 0.3435(6) -0.1145(7) 0.020(2) Uani 1 d . .
N2 N 0.9674(6) 0.2470(7) 0.1821(7) 0.024(2) Uani 1 d . .
C1 C 0.9342(8) 0.1311(7) -0.1551(8) 0.019(2) Uani 1 d . .
C2 C 0.8891(8) 0.0318(8) -0.1857(9) 0.027(3) Uani 1 d . .
H2 H 0.8663(8) -0.0082(8) -0.1290(9) 0.032 Uiso 1 calc R .
C3 C 0.8770(9) -0.0092(8) -0.2970(10) 0.032(3) Uani 1 d . .
H3 H 0.8422(9) -0.0764(8) -0.3174(10) 0.038 Uiso 1 calc R .
C4 C 0.9160(9) 0.0483(8) -0.3808(9) 0.030(3) Uani 1 d . .
H4 H 0.9103(9) 0.0199(8) -0.4567(9) 0.036 Uiso 1 calc R .
C5 C 0.9621(8) 0.1460(8) -0.3513(9) 0.025(2) Uani 1 d . .
H5 H 0.9877(8) 0.1849(8) -0.4081(9) 0.031 Uiso 1 calc R .
C6 C 0.9725(8) 0.1898(8) -0.2404(9) 0.023(2) Uani 1 d . .
C7 C 1.0261(8) 0.2904(7) -0.2105(8) 0.018(2) Uani 1 d . .
O5 O 1.0695(5) 0.3380(5) -0.2942(6) 0.022(2) Uani 1 d . .
C8 C 1.1209(8) 0.4403(7) -0.2480(8) 0.023(2) Uani 1 d . .
H8A H 1.0862(8) 0.4811(7) -0.2904(8) 0.028 Uiso 1 calc R .
H8B H 1.1966(8) 0.4622(7) -0.2526(8) 0.028 Uiso 1 calc R .
C9 C 1.1068(8) 0.4435(7) -0.1229(8) 0.021(2) Uani 1 d . .
H9A H 1.1758(8) 0.4614(7) -0.0694(8) 0.025 Uiso 1 calc R .
H9B H 1.0710(8) 0.4901(7) -0.1054(8) 0.025 Uiso 1 calc R .
C10 C 1.0871(8) 0.4608(8) 0.2172(8) 0.022(2) Uani 1 d . .
C11 C 1.1375(8) 0.5600(8) 0.2460(9) 0.025(2) Uani 1 d . .
H11 H 1.1624(8) 0.5983(8) 0.1886(9) 0.029 Uiso 1 calc R .
C12 C 1.1515(8) 0.6036(9) 0.3588(9) 0.026(3) Uani 1 d . .
H12 H 1.1806(8) 0.6716(9) 0.3762(9) 0.032 Uiso 1 calc R .
C13 C 1.1220(8) 0.5456(9) 0.4470(9) 0.030(3) Uani 1 d . .
H13 H 1.1357(8) 0.5739(9) 0.5246(9) 0.036 Uiso 1 calc R .
C14 C 1.0742(9) 0.4497(8) 0.4190(9) 0.028(3) Uani 1 d . .
H14 H 1.0531(9) 0.4118(8) 0.4781(9) 0.034 Uiso 1 calc R .
C15 C 1.0539(8) 0.4027(8) 0.3051(8) 0.019(2) Uani 1 d . .
C16 C 1.0011(8) 0.3022(8) 0.2838(8) 0.021(2) Uani 1 d . .
O6 O 0.9825(6) 0.2520(5) 0.3713(6) 0.025(2) Uani 1 d . .
C17 C 0.9273(9) 0.1509(8) 0.3294(9) 0.029(3) Uani 1 d . .
H17A H 0.8553(9) 0.1299(8) 0.3466(9) 0.035 Uiso 1 calc R .
H17B H 0.9664(9) 0.1101(8) 0.3647(9) 0.035 Uiso 1 calc R .
C18 C 0.9231(10) 0.1449(8) 0.1983(9) 0.032(3) Uani 1 d . .
H18A H 0.9665(10) 0.1074(8) 0.1742(9) 0.038 Uiso 1 calc R .
H18B H 0.8496(10) 0.1157(8) 0.1548(9) 0.038 Uiso 1 calc R .
Re2 Re 0.65709(3) 0.28373(3) 0.24636(3) 0.01858(12) Uani 1 d . .
O7 O 0.6224(5) 0.3971(5) 0.1953(6) 0.022(2) Uani 1 d . .
O8 O 0.6460(6) 0.1525(5) 0.2864(6) 0.026(2) Uani 1 d . .
O9 O 0.7896(5) 0.3305(6) 0.2717(6) 0.027(2) Uani 1 d . .
O10 O 0.4805(5) 0.2166(5) 0.2170(6) 0.026(2) Uani 1 d . .
N3 N 0.6239(6) 0.2243(6) 0.0775(7) 0.019(2) Uani 1 d . .
N4 N 0.6282(6) 0.3218(6) 0.4037(7) 0.019(2) Uani 1 d . .
C19 C 0.6229(7) 0.4279(8) 0.0900(8) 0.020(2) Uani 1 d . .
C20 C 0.6269(8) 0.5242(8) 0.0856(8) 0.022(2) Uani 1 d . .
H20 H 0.6275(8) 0.5630(8) 0.1529(8) 0.026 Uiso 1 calc R .
C21 C 0.6298(9) 0.5614(8) -0.0190(10) 0.031(3) Uani 1 d . .
H21 H 0.6303(9) 0.6257(8) -0.0223(10) 0.037 Uiso 1 calc R .
C22 C 0.6321(8) 0.5079(8) -0.1192(9) 0.025(2) Uani 1 d . .
H22 H 0.6374(8) 0.5356(8) -0.1890(9) 0.030 Uiso 1 calc R .
C23 C 0.6265(8) 0.4141(9) -0.1136(9) 0.028(3) Uani 1 d . .
H23 H 0.6255(8) 0.3757(9) -0.1814(9) 0.034 Uiso 1 calc R .
C24 C 0.6222(8) 0.3726(8) -0.0089(9) 0.023(2) Uani 1 d . .
C25 C 0.6170(8) 0.2723(7) -0.0119(9) 0.020(2) Uani 1 d . .
O11 O 0.6034(7) 0.2211(6) -0.1118(6) 0.035(2) Uani 1 d . .
C26 C 0.6061(12) 0.1255(9) -0.0902(10) 0.041(3) Uani 1 d . .
H26A H 0.6729(12) 0.1173(9) -0.1034(10) 0.050 Uiso 1 calc R .
H26B H 0.5460(12) 0.0744(9) -0.1399(10) 0.050 Uiso 1 calc R .
C27 C 0.5979(11) 0.1236(8) 0.0353(9) 0.034(3) Uani 1 d . .
H27A H 0.5255(11) 0.0859(8) 0.0436(9) 0.041 Uiso 1 calc R .
H27B H 0.6486(11) 0.0958(8) 0.0768(9) 0.041 Uiso 1 calc R .
C28 C 0.6395(8) 0.1201(8) 0.3903(9) 0.023(2) Uani 1 d . .
C29 C 0.6473(9) 0.0301(9) 0.3999(10) 0.034(3) Uani 1 d . .
H29 H 0.6558(9) -0.0048(9) 0.3342(10) 0.041 Uiso 1 calc R .
C30 C 0.6433(9) -0.0118(8) 0.5002(11) 0.035(3) Uani 1 d . .
H30 H 0.6481(9) -0.0745(8) 0.5034(11) 0.043 Uiso 1 calc R .
C31 C 0.6319(9) 0.0408(9) 0.5980(10) 0.036(3) Uani 1 d . .
H31 H 0.6309(9) 0.0146(9) 0.6690(10) 0.043 Uiso 1 calc R .
C32 C 0.6224(9) 0.1289(8) 0.5899(9) 0.027(3) Uani 1 d . .
H32 H 0.6140(9) 0.1635(8) 0.6560(9) 0.033 Uiso 1 calc R .
C33 C 0.6245(8) 0.1711(8) 0.4868(9) 0.022(2) Uani 1 d . .
C34 C 0.6165(8) 0.2670(8) 0.4864(9) 0.024(2) Uani 1 d . .
O12 O 0.5931(6) 0.3032(5) 0.5792(6) 0.025(2) Uani 1 d . .
C35 C 0.5962(9) 0.4018(8) 0.5647(9) 0.024(2) Uani 1 d . .
H35A H 0.6557(9) 0.4492(8) 0.6198(9) 0.029 Uiso 1 calc R .
H35B H 0.5294(9) 0.4113(8) 0.5757(9) 0.029 Uiso 1 calc R .
C36 C 0.6119(9) 0.4114(8) 0.4390(9) 0.024(2) Uani 1 d . .
H36A H 0.5486(9) 0.4176(8) 0.3900(9) 0.029 Uiso 1 calc R .
H36B H 0.6741(9) 0.4678(8) 0.4355(9) 0.029 Uiso 1 calc R .
S1 S 0.6979(2) 0.7076(2) 0.6207(2) 0.0221(6) Uani 1 d . .
O13 O 0.7982(6) 0.7401(6) 0.7026(6) 0.032(2) Uani 1 d . .
O14 O 0.6367(6) 0.7716(6) 0.6237(6) 0.029(2) Uani 1 d . .
O15 O 0.6408(6) 0.6073(6) 0.6143(7) 0.034(2) Uani 1 d . .
C37 C 0.7391(8) 0.7197(8) 0.4824(9) 0.026(2) Uani 1 d . .
F1 F 0.6531(5) 0.6974(6) 0.3977(5) 0.046(2) Uani 1 d . .
F2 F 0.7923(6) 0.6629(5) 0.4602(6) 0.042(2) Uani 1 d . .
F3 F 0.7962(5) 0.8098(5) 0.4759(6) 0.043(2) Uani 1 d . .
S2 S 0.2774(2) 0.1258(2) 0.9496(2) 0.0259(6) Uani 1 d . .
O16 O 0.1755(6) 0.1189(5) 0.9768(6) 0.031(2) Uani 1 d . .
O17 O 0.3001(7) 0.0382(6) 0.9429(8) 0.042(2) Uani 1 d . .
O18 O 0.3633(7) 0.2084(6) 1.0123(7) 0.041(2) Uani 1 d . .
C38 C 0.2641(9) 0.1559(9) 0.8037(10) 0.033(3) Uani 1 d . .
F4 F 0.2393(5) 0.2361(5) 0.7960(6) 0.040(2) Uani 1 d . .
F5 F 0.3560(6) 0.1700(6) 0.7671(6) 0.049(2) Uani 1 d . .
F6 F 0.1917(6) 0.0847(6) 0.7320(6) 0.052(2) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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
O3 Re1 O2 100.4(3) . . ?
O3 Re1 O1 100.7(3) . . ?
O2 Re1 O1 158.9(3) . . ?
O3 Re1 N1 101.1(3) . . ?
O2 Re1 N1 85.6(3) . . ?
O1 Re1 N1 89.4(3) . . ?
O3 Re1 N2 98.6(3) . . ?
O2 Re1 N2 90.3(3) . . ?
O1 Re1 N2 87.4(3) . . ?
N1 Re1 N2 160.2(3) . . ?
O3 Re1 O4 178.3(3) . . ?
O2 Re1 O4 79.9(3) . . ?
O1 Re1 O4 79.0(3) . . ?
N1 Re1 O4 80.5(3) . . ?
N2 Re1 O4 79.7(3) . . ?
C1 O1 Re1 127.4(6) . . ?
C10 O2 Re1 128.4(6) . . ?
C7 N1 C9 109.2(8) . . ?
C7 N1 Re1 125.8(7) . . ?
C9 N1 Re1 125.0(6) . . ?
C16 N2 C18 110.4(8) . . ?
C16 N2 Re1 124.2(7) . . ?
C18 N2 Re1 125.4(7) . . ?
O1 C1 C2 115.8(9) . . ?
O1 C1 C6 125.6(9) . . ?
C2 C1 C6 118.6(9) . . ?
C3 C2 C1 121.1(10) . . ?
C2 C3 C4 120.3(11) . . ?
C5 C4 C3 119.2(10) . . ?
C4 C5 C6 121.7(10) . . ?
C5 C6 C7 120.5(9) . . ?
C5 C6 C1 119.0(10) . . ?
C7 C6 C1 120.4(9) . . ?
N1 C7 O5 114.9(9) . . ?
N1 C7 C6 129.2(9) . . ?
O5 C7 C6 115.9(9) . . ?
C7 O5 C8 108.1(7) . . ?
O5 C8 C9 103.7(7) . . ?
N1 C9 C8 103.8(8) . . ?
O2 C10 C11 116.0(9) . . ?
O2 C10 C15 124.5(10) . . ?
C11 C10 C15 119.4(9) . . ?
C10 C11 C12 120.7(10) . . ?
C11 C12 C13 119.8(11) . . ?
C14 C13 C12 119.1(10) . . ?
C13 C14 C15 123.1(10) . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 C10 123.4(9) . . ?
C14 C15 C10 117.7(10) . . ?
O6 C16 N2 112.6(9) . . ?
O6 C16 C15 119.7(9) . . ?
N2 C16 C15 127.6(9) . . ?
C16 O6 C17 110.3(8) . . ?
O6 C17 C18 104.2(8) . . ?
N2 C18 C17 102.1(9) . . ?
O9 Re2 O7 99.2(3) . . ?
O9 Re2 O8 97.7(3) . . ?
O7 Re2 O8 163.1(3) . . ?
O9 Re2 N4 100.4(3) . . ?
O7 Re2 N4 87.0(3) . . ?
O8 Re2 N4 90.9(3) . . ?
O9 Re2 N3 101.8(3) . . ?
O7 Re2 N3 89.3(3) . . ?
O8 Re2 N3 86.4(3) . . ?
N4 Re2 N3 157.9(3) . . ?
O9 Re2 O10 177.7(3) . . ?
O7 Re2 O10 82.9(3) . . ?
O8 Re2 O10 80.2(3) . . ?
N4 Re2 O10 78.9(3) . . ?
N3 Re2 O10 79.0(3) . . ?
C19 O7 Re2 127.5(6) . . ?
C28 O8 Re2 127.8(7) . . ?
C25 N3 C27 108.3(8) . . ?
C25 N3 Re2 124.7(7) . . ?
C27 N3 Re2 126.8(7) . . ?
C34 N4 C36 109.3(8) . . ?
C34 N4 Re2 125.1(7) . . ?
C36 N4 Re2 125.6(6) . . ?
O7 C19 C24 124.6(10) . . ?
O7 C19 C20 115.7(9) . . ?
C24 C19 C20 119.7(9) . . ?
C21 C20 C19 118.9(10) . . ?
C20 C21 C22 122.4(10) . . ?
C23 C22 C21 117.7(10) . . ?
C22 C23 C24 121.7(11) . . ?
C19 C24 C23 119.5(10) . . ?
C19 C24 C25 123.1(9) . . ?
C23 C24 C25 117.5(10) . . ?
O11 C25 N3 114.1(9) . . ?
O11 C25 C24 119.3(9) . . ?
N3 C25 C24 126.5(9) . . ?
C25 O11 C26 108.2(8) . . ?
O11 C26 C27 103.0(9) . . ?
N3 C27 C26 103.3(9) . . ?
O8 C28 C29 116.5(10) . . ?
O8 C28 C33 124.9(10) . . ?
C29 C28 C33 118.5(10) . . ?
C28 C29 C30 123.2(12) . . ?
C29 C30 C31 118.2(11) . . ?
C32 C31 C30 119.6(10) . . ?
C31 C32 C33 122.2(11) . . ?
C28 C33 C32 118.3(10) . . ?
C28 C33 C34 123.0(9) . . ?
C32 C33 C34 118.6(10) . . ?
N4 C34 O12 115.6(10) . . ?
N4 C34 C33 127.6(10) . . ?
O12 C34 C33 116.8(9) . . ?
C34 O12 C35 108.1(8) . . ?
O12 C35 C36 103.5(8) . . ?
N4 C36 C35 103.0(8) . . ?
O15 S1 O14 116.2(5) . . ?
O15 S1 O13 114.1(5) . . ?
O14 S1 O13 114.2(5) . . ?
O15 S1 C37 103.9(5) . . ?
O14 S1 C37 103.2(5) . . ?
O13 S1 C37 102.9(5) . . ?
F2 C37 F3 109.1(9) . . ?
F2 C37 F1 107.6(9) . . ?
F3 C37 F1 106.2(9) . . ?
F2 C37 S1 112.9(7) . . ?
F3 C37 S1 111.3(8) . . ?
F1 C37 S1 109.4(7) . . ?
O17 S2 O16 115.6(5) . . ?
O17 S2 O18 114.9(5) . . ?
O16 S2 O18 113.8(5) . . ?
O17 S2 C38 105.0(6) . . ?
O16 S2 C38 102.5(5) . . ?
O18 S2 C38 102.9(5) . . ?
F6 C38 F4 109.1(10) . . ?
F6 C38 F5 106.8(9) . . ?
F4 C38 F5 107.9(10) . . ?
F6 C38 S2 111.2(8) . . ?
F4 C38 S2 111.7(8) . . ?
F5 C38 S2 110.0(8) . . ?
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
Re1 O3 1.679(7) . ?
Re1 O2 1.983(7) . ?
Re1 O1 1.987(7) . ?
Re1 N1 2.035(8) . ?
Re1 N2 2.064(8) . ?
Re1 O4 2.272(7) . ?
O1 C1 1.352(12) . ?
O2 C10 1.336(12) . ?
N1 C7 1.292(13) . ?
N1 C9 1.487(13) . ?
N2 C16 1.336(13) . ?
N2 C18 1.473(13) . ?
C1 C2 1.394(14) . ?
C1 C6 1.431(14) . ?
C2 C3 1.38(2) . ?
C3 C4 1.409(15) . ?
C4 C5 1.373(15) . ?
C5 C6 1.394(15) . ?
C6 C7 1.423(14) . ?
C7 O5 1.359(11) . ?
O5 C8 1.473(12) . ?
C8 C9 1.528(13) . ?
C10 C11 1.40(2) . ?
C10 C15 1.433(14) . ?
C11 C12 1.404(14) . ?
C12 C13 1.42(2) . ?
C13 C14 1.35(2) . ?
C14 C15 1.421(14) . ?
C15 C16 1.414(15) . ?
C16 O6 1.325(11) . ?
O6 C17 1.453(13) . ?
C17 C18 1.544(14) . ?
Re2 O9 1.681(7) . ?
Re2 O7 1.981(7) . ?
Re2 O8 1.989(7) . ?
Re2 N4 2.051(8) . ?
Re2 N3 2.054(8) . ?
Re2 O10 2.247(7) . ?
O7 C19 1.358(12) . ?
O8 C28 1.357(12) . ?
N3 C25 1.320(13) . ?
N3 C27 1.448(13) . ?
N4 C34 1.309(13) . ?
N4 C36 1.455(13) . ?
C19 C24 1.383(15) . ?
C19 C20 1.409(15) . ?
C20 C21 1.391(14) . ?
C21 C22 1.40(2) . ?
C22 C23 1.368(15) . ?
C23 C24 1.422(14) . ?
C24 C25 1.457(14) . ?
C25 O11 1.318(12) . ?
O11 C26 1.461(14) . ?
C26 C27 1.514(15) . ?
C28 C29 1.38(2) . ?
C28 C33 1.408(15) . ?
C29 C30 1.38(2) . ?
C30 C31 1.41(2) . ?
C31 C32 1.35(2) . ?
C32 C33 1.409(14) . ?
C33 C34 1.453(15) . ?
C34 O12 1.321(12) . ?
O12 C35 1.464(12) . ?
C35 C36 1.551(13) . ?
S1 O15 1.428(8) . ?
S1 O14 1.446(8) . ?
S1 O13 1.459(8) . ?
S1 C37 1.822(10) . ?
C37 F2 1.309(13) . ?
C37 F3 1.325(12) . ?
C37 F1 1.348(12) . ?
S2 O17 1.420(9) . ?
S2 O16 1.448(8) . ?
S2 O18 1.450(8) . ?
S2 C38 1.811(12) . ?
C38 F6 1.324(14) . ?
C38 F4 1.334(13) . ?
C38 F5 1.348(13) . ?
