##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1.  #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_adb5
_audit_creation_method     CRYM
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H10 N2 O4 Re1 1+, C F3 S O3 1-, H2 O1'
_chemical_formula_sum     'C16 H12 F3 N2 O8 Re1 S1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Re (C12 H8 N2) (C O)3 (H2 O)] C F3 S O3, H2 O'
_chemical_formula_weight     635.54
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     12.922(2)
_cell_length_b     13.914(2)
_cell_length_c     14.263(6)
_cell_angle_alpha     65.05(2)
_cell_angle_beta     73.30(3)
_cell_angle_gamma     64.590(10)
_cell_volume     2082.4(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     11
_cell_measurement_temperature     295
_exptl_crystal_description     'Irregular'
_exptl_crystal_colour     'Red--orange'
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     2.027
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1216
_exptl_absorpt_coefficient_mu     6.01
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.172
_exptl_absorpt_correction_T_max     0.267
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     295
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_source     'Normal focus sealed tube'
_diffrn_radiation_monochromator     Graphite
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     \w
_diffrn_reflns_number     14739
_diffrn_reflns_av_R_equivalents     0.034
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     1.0
_diffrn_reflns_theta_max     25
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     3
_diffrn_standards_interval_time     150
_diffrn_standards_decay_%     1.2
_reflns_number_total     7218
_reflns_number_observed     5421
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.058
_refine_ls_R_factor_obs     0.058
_refine_ls_wR_factor_all     0.075
_refine_ls_wR_factor_obs     0.075
_refine_ls_goodness_of_fit_all     1.66
_refine_ls_goodness_of_fit_obs     1.66
_refine_ls_number_reflns     7218
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     'calc w = 1/[\s^2^(Fo^2^)]'
_refine_ls_shift/esd_max     0.04
_refine_ls_shift/esd_mean     ?
_refine_diff_density_max     2.06
_refine_diff_density_min     -1.86
_refine_ls_extinction_method     '(Larson, 1967)'
_refine_ls_extinction_coef     1.4E-7(14)
_atom_type_scat_source
;International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B
;
_computing_data_collection     'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'CRYM (Duchamp, 1964)'
_computing_structure_solution     'CRYM'
_computing_structure_refinement     'CRYM'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     'CRYM'
loop_
    _atom_site_label
    _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_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    Re1 0.64996(3) 0.11885(3) 0.27384(3) 0.04830(10)
                                                   Uani d . 1 . Re
    C1 0.6819(7) 0.1074(7) 0.3996(7) 0.061(2) Uiso d . 1 . C
    O1 0.7006(6) 0.0967(5) 0.4802(5) 0.087(2) Uani d . 1 . O
    C2 0.5854(8) 0.0031(8) 0.3553(8) 0.074(3) Uiso d . 1 . C
    O2 0.5457(7) -0.0660(6) 0.4053(6) 0.120(3) Uani d . 1 . O
    C3 0.7965(8) 0.0013(8) 0.2639(7) 0.069(3) Uiso d . 1 . C
    O3 0.8854(6) -0.0682(6) 0.2566(6) 0.109(3) Uani d . 1 . O
    N1 0.7050(5) 0.2621(5) 0.1785(5) 0.046(2) Uiso d . 1 . N
    C7 0.8117(7) 0.2611(7) 0.1424(7) 0.060(2) Uiso d . 1 . C
    C8 0.8377(8) 0.3578(8) 0.0813(7) 0.072(3) Uiso d . 1 . C
    C9 0.7506(8) 0.4600(7) 0.0566(7) 0.067(3) Uiso d . 1 . C
    C10 0.6358(7) 0.4682(7) 0.0921(6) 0.053(2) Uiso d . 1 . C
    C11 0.6180(6) 0.3648(6) 0.1549(6) 0.042(2) Uiso d . 1 . C
    C12 0.5035(6) 0.3666(6) 0.1964(6) 0.041(2) Uiso d . 1 . C
    C13 0.4084(7) 0.4704(6) 0.1757(6) 0.051(2) Uiso d . 1 . C
    C14 0.2972(8) 0.4671(7) 0.2190(7) 0.067(3) Uiso d . 1 . C
    C15 0.2857(8) 0.3671(7) 0.2802(7) 0.066(2) Uiso d . 1 . C
    C16 0.3826(7) 0.2684(7) 0.2991(7) 0.061(2) Uiso d . 1 . C
    N2 0.4901(5) 0.2657(5) 0.2599(5) 0.046(2) Uiso d . 1 . N
    C17 0.5372(8) 0.5709(7) 0.0726(7) 0.063(2) Uiso d . 1 . C
    C18 0.4316(7) 0.5720(7) 0.1111(7) 0.063(2) Uiso d . 1 . C
    O7 0.6119(4) 0.1423(4) 0.1222(4) 0.0580(10)
                                              Uani d . 1 . O
    Re2 0.85769(3) 0.25774(3) 0.56999(3) 0.04950(10)
                                                   Uani d . 1 . Re
    C4 0.8517(7) 0.2614(7) 0.4392(8) 0.064(3) Uani d . 1 . C
    O4 0.8502(6) 0.2648(5) 0.3553(5) 0.084(2) Uani d . 1 . O
    C5 1.0047(8) 0.2730(8) 0.5150(7) 0.072(3) Uani d . 1 . C
    O5 1.0947(6) 0.2803(7) 0.4809(6) 0.106(2) Uani d . 1 . O
    C6 0.9356(7) 0.0975(8) 0.6088(7) 0.070(3) Uani d . 1 . C
    O6 0.9844(6) 0.0008(5) 0.6296(6) 0.104(3) Uani d . 1 . O
    N3 0.6848(5) 0.2591(5) 0.6398(5) 0.048(2) Uani d . 1 . N
    C19 0.6485(7) 0.1710(6) 0.6914(7) 0.065(3) Uani d . 1 . C
    C20 0.5366(7) 0.1798(7) 0.7410(7) 0.064(2) Uani d . 1 . C
    C21 0.4571(7) 0.2833(7) 0.7355(7) 0.063(2) Uani d . 1 . C
    C22 0.4872(6) 0.3804(6) 0.6812(6) 0.049(2) Uani d . 1 . C
    C23 0.6016(6) 0.3641(6) 0.6367(5) 0.042(2) Uani d . 1 . C
    C24 0.6402(6) 0.4582(6) 0.5806(5) 0.041(2) Uani d . 1 . C
    C25 0.5606(7) 0.5683(6) 0.5676(6) 0.048(2) Uani d . 1 . C
    C26 0.6007(8) 0.6573(7) 0.5098(7) 0.062(2) Uani d . 1 . C
    C27 0.7132(9) 0.6357(7) 0.4712(7) 0.065(3) Uani d . 1 . C
    C28 0.7870(7) 0.5261(7) 0.4874(7) 0.060(2) Uani d . 1 . C
    N4 0.7537(5) 0.4366(5) 0.5400(5) 0.051(2) Uani d . 1 . N
    C29 0.4095(6) 0.4929(7) 0.6680(6) 0.053(2) Uani d . 1 . C
    C30 0.4437(7) 0.5821(6) 0.6141(7) 0.056(2) Uani d . 1 . C
    O8 0.8512(4) 0.2674(4) 0.7224(4) 0.065(2) Uani d . 1 . O
    S1 0.0660(2) 0.3110(2) 0.7950(2) 0.0692(7) Uani d . 1 . S
    O9 0.0132(6) 0.3587(5) 0.7021(5) 0.090(2) Uani d . 1 . O
    O10 0.1867(5) 0.2480(6) 0.7821(6) 0.104(2) Uani d . 1 . O
    O11 0.0019(7) 0.2569(6) 0.8879(6) 0.115(2) Uani d . 1 . O
    C31 0.0577(9) 0.4334(9) 0.8135(9) 0.078(3) Uani d . 1 . C
    F1 0.1167(7) 0.4894(6) 0.7395(6) 0.156(3) Uani d . 1 . F
    F2 0.0925(7) 0.4091(6) 0.9011(6) 0.136(2) Uani d . 1 . F
    F3 -0.0477(6) 0.5002(6) 0.8252(7) 0.154(3) Uani d . 1 . F
    S2 0.3265(2) 0.1556(3) 0.0901(3) 0.0866(8) Uani d . 1 . S
    O12 0.3433(7) 0.0507(6) 0.0837(6) 0.128(3) Uani d . 1 . O
    O13 0.3997(6) 0.1479(10) 0.1489(8) 0.175(4) Uani d . 1 . O
    O14 0.3166(8) 0.2418(7) -0.0099(7) 0.158(4) Uani d . 1 . O
    C32 0.1918(12) 0.1933(11) 0.1621(12) 0.108(4) Uani d . 1 . C
    F4 0.1143(6) 0.1805(8) 0.1302(8) 0.194(4) Uani d . 1 . F
    F5 0.1514(7) 0.2947(6) 0.1634(8) 0.201(4) Uani d . 1 . F
    F6 0.1907(7) 0.1298(8) 0.2626(7) 0.172(4) Uani d . 1 . F
    Ow1a 0.2479(9) 0.0215(10) 0.9544(10) 0.071 Uiso d . 0.6 . O
    Ow1b 0.288(3) 0.029(3) 0.943(3) 0.073 Uiso d . 0.2 . O
    Ow1c 0.300(3) 0.058(3) 0.897(3) 0.078 Uiso d . 0.2 . O
    Ow2a 0.849(3) 0.074(3) 0.877(2) 0.153 Uiso d . .33 . O
    Ow2b 0.909(3) 0.075(3) 0.914(3) 0.172 Uiso d . .33 . O
    Ow2c 0.8395(19) 0.1495(18) 0.9162(17) 0.102 Uiso d . .33 . O
    H7 0.874 0.190 0.158 0.068 Uiso calc . 1 . H
    H8 0.916 0.353 0.058 0.068 Uiso calc . 1 . H
    H9 0.769 0.526 0.014 0.068 Uiso calc . 1 . H
    H14 0.231 0.534 0.205 0.068 Uiso calc . 1 . H
    H15 0.211 0.363 0.311 0.068 Uiso calc . 1 . H
    H16 0.371 0.200 0.343 0.068 Uiso calc . 1 . H
    H17 0.549 0.640 0.030 0.068 Uiso calc . 1 . H
    H18 0.369 0.642 0.095 0.068 Uiso calc . 1 . H
    H19 0.702 0.098 0.694 0.068 Uiso calc . 1 . H
    H20 0.516 0.114 0.777 0.068 Uiso calc . 1 . H
    H21 0.381 0.291 0.770 0.068 Uiso calc . 1 . H
    H26 0.550 0.733 0.498 0.068 Uiso calc . 1 . H
    H27 0.741 0.696 0.432 0.068 Uiso calc . 1 . H
    H28 0.865 0.514 0.459 0.068 Uiso calc . 1 . H
    H29 0.331 0.506 0.698 0.068 Uiso calc . 1 . H
    H30 0.389 0.656 0.607 0.068 Uiso calc . 1 . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Re1 0.0535(2) 0.0376(2) 0.0566(3) -0.0152(2) -0.0187(2) -0.0125(2)
    C1 0.064(6) 0.041(5) 0.074(7) -0.013(4) -0.025(5) -0.010(5)
    O1 0.112(6) 0.089(5) 0.075(5) -0.041(4) -0.037(4) -0.019(4)
    C2 0.086(7) 0.055(6) 0.084(7) -0.022(5) -0.023(6) -0.022(5)
    O2 0.157(7) 0.074(5) 0.140(7) -0.077(5) -0.032(6) -0.004(5)
    C3 0.076(7) 0.063(6) 0.091(8) -0.014(5) -0.038(6) -0.034(6)
    O3 0.086(5) 0.078(5) 0.169(8) 0.014(4) -0.059(5) -0.066(5)
    N1 0.039(4) 0.053(4) 0.046(4) -0.014(3) -0.002(3) -0.020(3)
    C7 0.045(5) 0.070(6) 0.067(6) -0.020(4) 0.000(4) -0.032(5)
    C8 0.060(6) 0.090(7) 0.072(7) -0.041(6) -0.001(5) -0.019(6)
    C9 0.095(8) 0.080(7) 0.044(6) -0.060(6) -0.003(5) -0.005(5)
    C10 0.068(6) 0.054(5) 0.042(5) -0.030(5) -0.007(4) -0.013(4)
    C11 0.056(5) 0.045(4) 0.034(5) -0.020(4) -0.014(4) -0.013(4)
    C12 0.044(5) 0.051(5) 0.034(5) -0.014(4) -0.006(4) -0.022(4)
    C13 0.058(5) 0.048(5) 0.045(5) -0.005(4) -0.020(4) -0.021(4)
    C14 0.047(5) 0.084(7) 0.076(7) -0.010(5) -0.013(5) -0.041(6)
    C15 0.039(5) 0.095(7) 0.075(7) -0.016(5) -0.006(5) -0.039(6)
    C16 0.058(6) 0.084(6) 0.046(6) -0.041(5) 0.006(5) -0.023(5)
    N2 0.054(4) 0.051(4) 0.039(4) -0.023(3) -0.006(3) -0.017(3)
    C17 0.100(7) 0.038(5) 0.061(6) -0.025(5) -0.024(6) -0.011(4)
    C18 0.075(7) 0.047(5) 0.064(6) -0.007(5) -0.021(5) -0.018(5)
    O7 0.066(4) 0.056(3) 0.059(4) -0.021(3) -0.014(3) -0.022(3)
    Re2 0.0397(2) 0.0501(2) 0.0611(3) -0.0150(2) -0.0045(2) -0.0236(2)
    C4 0.056(6) 0.060(6) 0.072(7) -0.013(4) -0.004(5) -0.029(5)
    O4 0.084(5) 0.090(5) 0.083(5) -0.023(4) -0.007(4) -0.046(4)
    C5 0.054(6) 0.090(7) 0.074(7) -0.038(5) 0.012(5) -0.030(6)
    O5 0.068(5) 0.155(7) 0.108(6) -0.060(5) 0.019(4) -0.057(5)
    C6 0.052(6) 0.069(6) 0.086(7) -0.013(5) -0.007(5) -0.033(6)
    O6 0.080(5) 0.057(4) 0.151(7) -0.001(4) -0.021(5) -0.034(5)
    N3 0.049(4) 0.040(4) 0.056(4) -0.014(3) -0.013(3) -0.014(3)
    C19 0.061(6) 0.044(5) 0.083(7) -0.014(4) -0.018(5) -0.015(5)
    C20 0.057(6) 0.054(5) 0.080(7) -0.036(5) -0.007(5) -0.007(5)
    C21 0.045(5) 0.072(6) 0.067(6) -0.023(5) -0.006(5) -0.018(5)
    C22 0.037(4) 0.062(5) 0.047(5) -0.012(4) -0.006(4) -0.021(4)
    C23 0.052(5) 0.047(4) 0.033(5) -0.019(4) -0.013(4) -0.013(4)
    C24 0.050(5) 0.042(4) 0.037(5) -0.016(4) -0.013(4) -0.014(4)
    C25 0.058(5) 0.044(5) 0.042(5) -0.013(4) -0.016(4) -0.015(4)
    C26 0.079(6) 0.047(5) 0.060(6) -0.009(5) -0.026(5) -0.021(5)
    C27 0.091(7) 0.050(5) 0.065(6) -0.040(5) -0.009(5) -0.014(5)
    C28 0.057(5) 0.060(6) 0.072(6) -0.029(5) -0.002(5) -0.026(5)
    N4 0.051(4) 0.060(4) 0.051(4) -0.025(3) -0.005(3) -0.024(4)
    C29 0.040(5) 0.061(5) 0.054(6) -0.009(4) -0.008(4) -0.025(4)
    C30 0.056(5) 0.047(5) 0.069(6) -0.002(4) -0.024(5) -0.030(5)
    O8 0.049(3) 0.074(4) 0.072(4) -0.015(3) -0.012(3) -0.030(3)
    S1 0.060(2) 0.077(2) 0.081(2) -0.0304(13) -0.0043(14) -0.0330(14)
    O9 0.102(5) 0.107(5) 0.085(5) -0.043(4) -0.039(4) -0.031(4)
    O10 0.070(5) 0.108(5) 0.149(7) -0.020(4) -0.006(5) -0.077(5)
    O11 0.140(7) 0.125(6) 0.108(6) -0.093(6) 0.031(5) -0.051(5)
    C31 0.060(6) 0.088(7) 0.097(9) -0.022(6) -0.030(6) -0.035(7)
    F1 0.235(9) 0.159(6) 0.138(6) -0.160(7) 0.057(6) -0.069(5)
    F2 0.189(7) 0.126(5) 0.143(6) -0.060(5) -0.069(6) -0.056(5)
    F3 0.092(5) 0.112(5) 0.280(10) 0.002(4) -0.046(6) -0.110(6)
    S2 0.075(2) 0.086(2) 0.111(3) -0.0266(15) -0.0340(18) -0.0320(18)
    O12 0.157(7) 0.079(5) 0.142(7) 0.002(5) -0.067(6) -0.045(5)
    O13 0.068(5) 0.340(14) 0.200(10) -0.054(7) -0.018(6) -0.187(10)
    O14 0.187(9) 0.126(7) 0.136(8) -0.078(7) -0.026(7) 0.004(6)
    C32 0.123(11) 0.088(9) 0.132(12) -0.052(8) -0.024(10) -0.035(9)
    F4 0.102(6) 0.244(10) 0.290(12) -0.072(6) -0.036(7) -0.123(9)
    F5 0.147(7) 0.098(6) 0.341(13) -0.003(5) -0.002(7) -0.122(7)
    F6 0.147(7) 0.185(9) 0.137(7) -0.057(6) 0.027(6) -0.044(7)
_geom_special_details
;
 ?
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Re1 N1 . 2.171(7) yes
    Re1 N2 . 2.183(7) yes
    Re1 O7 . 2.214(6) yes
    Re1 C1 . 1.887(10) yes
    Re1 C2 . 1.911(10) yes
    Re1 C3 . 1.910(11) yes
    Re2 N3 . 2.164(7) yes
    Re2 N4 . 2.178(7) yes
    Re2 O8 . 2.210(6) yes
    Re2 C4 . 1.868(10) yes
    Re2 C5 . 1.902(10) yes
    Re2 C6 . 1.909(10) yes
    S1 C31 . 1.790(10)
                     no
    S2 C32 . 1.73(2) no
    C1 O1 . 1.178(12) no
    C2 O2 . 1.149(14) no
    C3 O3 . 1.152(13) no
    N1 C7 . 1.310(10)
                    no
    N1 C11 . 1.359(10) no
    C7 C8 . 1.380(10)
                    no
    C7 H7 . 0.95 no
    C8 C9 . 1.37(2) no
    C8 H8 . 0.94 no
    C9 C10 . 1.400(10)
                     no
    C9 H9 . 0.95 no
    C10 C11 . 1.410(10)
                      no
    C10 C17 . 1.430(10)
                      no
    C11 C12 . 1.423(11) no
    C12 C13 . 1.408(12) no
    C12 N2 . 1.367(10) no
    C13 C14 . 1.400(10)
                      no
    C13 C18 . 1.430(10)
                      no
    C14 C15 . 1.36(2) no
    C14 H14 . 0.94 no
    C15 C16 . 1.390(10)
                      no
    C15 H15 . 0.94 no
    C16 N2 . 1.330(10)
                     no
    C16 H16 . 0.94 no
    C17 C18 . 1.340(10)
                      no
    C17 H17 . 0.94 no
    C18 H18 . 0.94 no
    C4 O4 . 1.182(12) no
    C5 O5 . 1.154(13) no
    C6 O6 . 1.157(13) no
    N3 C19 . 1.340(10)
                     no
    N3 C23 . 1.385(10) no
    C19 C20 . 1.390(10)
                      no
    C19 H19 . 0.95 no
    C20 C21 . 1.350(10)
                      no
    C20 H20 . 0.95 no
    C21 C22 . 1.400(10)
                      no
    C21 H21 . 0.95 no
    C22 C23 . 1.390(10)
                      no
    C22 C29 . 1.420(10)
                      no
    C23 C24 . 1.431(11) no
    C24 C25 . 1.400(12) no
    C24 N4 . 1.363(10) no
    C25 C26 . 1.390(10)
                      no
    C25 C30 . 1.430(10)
                      no
    C26 C27 . 1.350(10)
                      no
    C26 H26 . 0.95 no
    C27 C28 . 1.370(10)
                      no
    C27 H27 . 0.95 no
    C28 N4 . 1.330(10)
                     no
    C28 H28 . 0.95 no
    C29 C30 . 1.340(10)
                      no
    C29 H29 . 0.95 no
    C30 H30 . 0.94 no
    S1 O9 . 1.432(8) no
    S1 O10 . 1.426(8) no
    S1 O11 . 1.439(9) no
    C31 F1 . 1.29(2) no
    C31 F2 . 1.310(10)
                     no
    C31 F3 . 1.29(2) no
    S2 O12 . 1.418(9) no
    S2 O13 . 1.380(10)
                     no
    S2 O14 . 1.420(10)
                     no
    C32 F4 . 1.31(2) no
    C32 F5 . 1.28(2) no
    C32 F6 . 1.33(2) no
    Ow1a Ow1b . 0.54(5) no
    Ow1a Ow1c . 1.00(4) no
    Ow1b Ow1c . 0.61(6) no
    Ow2a Ow2b . 1.05(5) no
    Ow2a Ow2c . 1.34(4) no
    Ow2b Ow2c . 1.05(5) no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    C10 C18 3.561(13) 1_555 2_665 yes
    C13 C17 3.645(13) 1_555 2_665 yes
    C21 C26 3.466(13) 1_555 2_666 yes
    C22 C25 3.497(12) 1_555 2_666 yes
    C22 C26 3.534(13) 1_555 2_666 yes
    C23 C25 3.644(12) 1_555 2_666 yes
    C23 C30 3.504(12) 1_555 2_666 yes
    C24 C29 3.514(12) 1_555 2_666 yes
    C24 C30 3.574(12) 1_555 2_666 yes
    C10 C29 3.531(12) 1_555 2_666 yes
    C11 C30 3.476(12) 1_555 2_666 yes
    C12 C25 3.626(12) 1_555 2_666 yes
    C12 C30 3.373(12) 1_555 2_666 yes
    C13 C25 3.583(12) 1_555 2_666 yes
    C15 C26 3.537(14) 1_555 2_666 yes
    C15 C27 3.535(14) 1_555 2_666 yes
    C16 C26 3.384(14) 1_555 2_666 yes
    N2 C26 3.603(12) 1_555 2_666 yes
    C17 C29 3.624(13) 1_555 2_666 yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Re1 N2 . . 75.9(2) yes
    N1 Re1 O7 . . 82.1(2) yes
    N2 Re1 O7 . . 80.3(2) yes
    C2 Re1 N1 . . 173.9(4) no
    C2 Re1 N2 . . 98.2(4) yes
    C2 Re1 O7 . . 95.7(3) yes
    C2 Re1 C3 . . 88.4(4) yes
    C2 Re1 C1 . . 87.1(4) yes
    C3 Re1 N1 . . 97.3(4) yes
    C3 Re1 N2 . . 171.1(4) no
    C3 Re1 O7 . . 93.1(4) yes
    C3 Re1 C1 . . 88.5(4) yes
    C1 Re1 N1 . . 95.0(3) yes
    C1 Re1 N2 . . 97.9(3) yes
    C1 Re1 O7 . . 176.9(3) no
    Re1 C1 O1 . . 177.7(8) no
    Re1 C2 O2 . . 179.5(9) no
    Re1 C3 O3 . . 179.6(9) no
    Re1 N1 C11 . . 114.7(5) no
    Re1 N2 C12 . . 114.4(5) no
    N3 Re2 N4 . . 75.8(3) yes
    N3 Re2 O8 . . 79.4(2) yes
    N4 Re2 O8 . . 80.7(2) yes
    C5 Re2 N3 . . 172.2(4) no
    C5 Re2 N4 . . 98.0(4) yes
    C5 Re2 O8 . . 95.2(3) yes
    C5 Re2 C6 . . 87.8(4) yes
    C5 Re2 C4 . . 87.2(4) yes
    C6 Re2 N3 . . 98.3(4) yes
    C6 Re2 N4 . . 173.6(4) no
    C6 Re2 O8 . . 96.0(3) yes
    C6 Re2 C4 . . 88.6(4) yes
    C4 Re2 N3 . . 97.8(4) yes
    C4 Re2 N4 . . 94.5(4) yes
    C4 Re2 O8 . . 174.9(3) no
    Re2 C4 O4 . . 178.2(9) no
    Re2 C5 O5 . . 178.6(9) no
    Re2 C6 O6 . . 178.2(9) no
    Re2 N3 C23 . . 115.9(5) no
    Re2 N4 C24 . . 114.7(5) no
    C31 S1 O9 . . 102.8(5) no
    C31 S1 O10 . . 104.5(5) no
    C31 S1 O11 . . 104.6(5) no
    S1 C31 F1 . . 113.2(9) no
    S1 C31 F2 . . 112.8(8) no
    S1 C31 F3 . . 111.7(9) no
    C32 S2 O12 . . 105.2(7) no
    C32 S2 O13 . . 103.2(7) no
    C32 S2 O14 . . 105.5(7) no
    S2 C32 F4 . . 112.0(10)
                          no
    S2 C32 F5 . . 115.0(10)
                          no
    S2 C32 F6 . . 113.0(10)
                          no
    C11 N1 C7 . . 117.5(7) no
    C8 C7 N1 . . 124.0(9) no
    H7 C7 N1 . . 118.9 no
    H7 C7 C8 . . 117.1 no
    C9 C8 C7 . . 119.0(10)
                         no
    H8 C8 C7 . . 121.9 no
    H8 C8 C9 . . 119.4 no
    C10 C9 C8 . . 120.4(9) no
    H9 C9 C8 . . 119.1 no
    H9 C9 C10 . . 120.6 no
    C11 C10 C9 . . 115.8(8) no
    C17 C10 C9 . . 124.7(9) no
    C17 C10 C11 . . 119.4(8) no
    C10 C11 N1 . . 123.6(7) no
    C12 C11 N1 . . 117.8(7) no
    C12 C11 C10 . . 118.6(7) no
    C13 C12 C11 . . 120.8(7) no
    N2 C12 C11 . . 117.0(7) no
    N2 C12 C13 . . 122.2(7) no
    C14 C13 C12 . . 118.7(8) no
    C18 C13 C12 . . 118.6(8) no
    C18 C13 C14 . . 122.7(8) no
    C15 C14 C13 . . 118.5(9) no
    H14 C14 C13 . . 122.3 no
    H14 C14 C15 . . 119.1 no
    C16 C15 C14 . . 119.7(9) no
    H15 C15 C14 . . 120.3 no
    H15 C15 C16 . . 120.0 no
    N2 C16 C15 . . 124.0(9) no
    H16 C16 C15 . . 117.7 no
    H16 C16 N2 . . 118.3 no
    C16 N2 C12 . . 116.8(7) no
    C18 C17 C10 . . 121.4(9) no
    H17 C17 C10 . . 119.8 no
    H17 C17 C18 . . 118.8 no
    C17 C18 C13 . . 121.2(9) no
    H18 C18 C13 . . 121.0 no
    H18 C18 C17 . . 117.8 no
    C23 N3 C19 . . 115.2(7) no
    C20 C19 N3 . . 124.5(8) no
    H19 C19 N3 . . 117.9 no
    H19 C19 C20 . . 117.6 no
    C21 C20 C19 . . 118.9(9) no
    H20 C20 C19 . . 120.8 no
    H20 C20 C21 . . 120.3 no
    C22 C21 C20 . . 120.4(9) no
    H21 C21 C20 . . 120.2 no
    H21 C21 C22 . . 119.4 no
    C23 C22 C21 . . 117.2(8) no
    C29 C22 C21 . . 124.8(8) no
    C29 C22 C23 . . 118.1(8) no
    C22 C23 N3 . . 123.8(7) no
    C24 C23 N3 . . 115.2(7) no
    C24 C23 C22 . . 121.0(7) no
    C25 C24 C23 . . 119.3(7) no
    N4 C24 C23 . . 118.3(7) no
    N4 C24 C25 . . 122.4(7) no
    C26 C25 C24 . . 117.5(8) no
    C30 C25 C24 . . 118.3(8) no
    C30 C25 C26 . . 124.2(8) no
    C27 C26 C25 . . 119.9(9) no
    H26 C26 C25 . . 120.7 no
    H26 C26 C27 . . 119.5 no
    C28 C27 C26 . . 119.8(9) no
    H27 C27 C26 . . 120.1 no
    H27 C27 C28 . . 120.1 no
    N4 C28 C27 . . 123.5(9) no
    H28 C28 C27 . . 117.8 no
    H28 C28 N4 . . 118.7 no
    C28 N4 C24 . . 116.9(7) no
    C30 C29 C22 . . 121.7(8) no
    H29 C29 C22 . . 119.6 no
    H29 C29 C30 . . 118.7 no
    C29 C30 C25 . . 121.6(8) no
    H30 C30 C25 . . 119.4 no
    H30 C30 C29 . . 119.0 no
    O10 S1 O9 . . 113.7(5) no
    O11 S1 O9 . . 114.7(5) no
    O11 S1 O10 . . 114.8(5) no
    F2 C31 F1 . . 107.0(10)
                          no
    F3 C31 F1 . . 109.0(10)
                          no
    F3 C31 F2 . . 102.0(10)
                          no
    O13 S2 O12 . . 114.2(6) no
    O14 S2 O12 . . 110.6(6) no
    O14 S2 O13 . . 116.8(7) no
    F5 C32 F4 . . 108.0(10)
                          no
    F6 C32 F4 . . 105.0(10)
                          no
    F6 C32 F5 . . 103.0(10)
                          no
    Ow1c Ow1a Ow1b . . 33.(5) no
    Ow1c Ow1b Ow1a . . 119.(8) no
    Ow1b Ow1c Ow1a . . 28.(5) no
    Ow2c Ow2a Ow2b . . 50.(3) no
    Ow2c Ow2b Ow2a . . 79.(3) no
    Ow2b Ow2c Ow2a . . 51.(3) no
data_global
_journal_date_recd_electronic     98-09-14
_journal_date_accepted     99-01-26
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     1999
_journal_volume     C55
_journal_issue     JUN99
_journal_page_first     913
_journal_page_last     916
_journal_paper_category     FM
_publ_contact_author_name     'William B. Connick'
_publ_contact_author_address
;
Department of Chemistry
University of Cincinnati
Cincinnati
OH 45221-0172
USA
;
_publ_contact_author_email     bill.connick@uc.edu
_publ_contact_author_fax     '(513) 556 9239'
_publ_contact_author_phone     '(513) 556 0148'
_publ_section_title
;
The red form of [Re(phen)(CO)~3~(H~2~O)]CF~3~SO~3~^.^H~2~O
;
loop_
    _publ_author_name
    _publ_author_address
    'Connick, William B.'
;
Beckman Institute
Mail Code 139-74
California Institute of Technology
Pasadena
CA 91125
USA
;
    'Di Bilio, Angel J.'
;
Beckman Institute
Mail Code 139-74
California Institute of Technology
Pasadena
CA 91125
USA
;
    'Schaefer, William P.'
;
Beckman Institute
Mail Code 139-74
California Institute of Technology
Pasadena
CA 91125
USA
;
    'Gray, Harry B.'
;
Beckman Institute
Mail Code 139-74
California Institute of Technology
Pasadena
CA 91125
USA
;