##############################################################################
###                                                                        ###
###           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 2.1.    #
#                                                                            #
# 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                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_global
_audit_creation_method
            'from NRCVAX CIF routine and SHELXL97 with Word-Perfect Macro PREP8'
_journal_date_recd_electronic     2000-09-25
_journal_date_accepted     2000-10-13
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      1
_journal_page_first     28
_journal_page_last     30
_journal_paper_category     FM
_publ_contact_author_name
;
Dr John F. Gallagher
;
_publ_contact_author_address
;
School of Chemical Sciences
Dublin City University
Dublin 9
Ireland
;
_publ_contact_author_email     'John.Gallagher@dcu.ie'
_publ_contact_author_fax     '353 1 7005503'
_publ_contact_author_phone     '353 1 7005114'
_publ_section_title
;
O-H...O, C-H...π(C₅H₅) intermolecular and C-H...O intramolecular
interactions in 2-(ferrocenyl)thiophene-3-carboxylic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Gallagher, John F.'
;
School of Chemical Sciences
Dublin City University
Dublin 9
Ireland
;
    'Hudson, Richard D. A.'
;
Department of Chemistry
University College Dublin
Belfield
Dublin 4
Ireland
;
    'Manning, A. R.'
;
Department of Chemistry
University College Dublin
Belfield
Dublin 4
Ireland
;
data_V
_chemical_name_systematic
;
2-(Ferrocenyl)thiophene-3-carboxylic acid
;
_chemical_name_common     'Ferrocenylthiophene carboxylic acid'
_chemical_formula_moiety     'C15 H12 Fe O2 S'
_chemical_formula_sum     'C15 H12 Fe O2 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Fe (C5 H5) (C10 H7 O2 S)]'
_chemical_formula_weight     312.16
_chemical_melting_point     unknown
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/a'
_symmetry_space_group_name_Hall     '-P 2yab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z'
_cell_length_a     12.7108(8)
_cell_length_b     7.4801(6)
_cell_length_c     14.2397(9)
_cell_angle_alpha     90
_cell_angle_beta     110.542(5)
_cell_angle_gamma     90
_cell_volume     1267.80(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     75
_cell_measurement_theta_min     6.2
_cell_measurement_theta_max     20.2
_cell_measurement_temperature     294.0(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     red
_exptl_crystal_size_max      .48
_exptl_crystal_size_mid      .28
_exptl_crystal_size_min      .05
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.635
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     640
_exptl_absorpt_coefficient_mu     1.346
_exptl_absorpt_correction_type     '\y-scan'
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min      .64
_exptl_absorpt_correction_T_max      .99
_exptl_special_details
;
The O-H...O and C-H...O hydrogen bonding details are as follows,
Specified hydrogen bonds (with esds except fixed and riding H)
==============================================================
D-H          H...A        D...A        D-H...A
0.82         1.84         2.661(2)     175        O1-H1...O2_$1
0.93         2.34         2.925(3)     120        C12-H12...O2
0.93         2.80         3.058(2)      97        C15-H15...S1
0.93         2.88         3.753(7)     156        C25A-H25A...Cg1_$2
0.93         3.03         3.687(3)     129        C4-H4...Cg3_$3
The C15-H15...S1 details concern the principal C-H...S contact.
Displacement ellipsoid analysis
#============================================================
220_ALERT B Large Non-Solvent   C  Ueq(max)/Ueq(min)  3.72 range
                                   C24B / C3B
The largest difference for Ueqs are for C24B (minor orientation of the
disordered unsubstituted ring) and C3 (thienyl ring) with a ratio of 3.72.
The next largest difference is 3.12 (ratio) when comparing C23B and C3.
This is not unexpected and larger displacement parameters are usually
associated with disordered components such as unsubstituted ferocene rings.
;
_diffrn_ambient_temperature     294.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Bruker P4'
_diffrn_measurement_method     'ω'
_diffrn_reflns_number     3919
_diffrn_reflns_av_R_equivalents      .020
_diffrn_reflns_av_sigmaI/netI      .026
_diffrn_reflns_theta_min     3.1
_diffrn_reflns_theta_max     28.0
_diffrn_reflns_theta_full     28.0
_diffrn_measured_fraction_theta_max     1.00
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     1
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     1
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_count     197
_diffrn_standards_decay_%     '+-0.5'
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    -4 1 4
    2 0 0
    0 0 2
_reflns_number_total     3032
_reflns_number_gt     2431
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .045
_refine_ls_R_factor_gt      .033
_refine_ls_wR_factor_ref      .082
_refine_ls_goodness_of_fit_ref     1.05
_refine_ls_restrained_S_all     1.04
_refine_ls_number_reflns     3032
_refine_ls_number_parameters     203
_refine_ls_number_restraints     56
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0371P)²+0.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .30
_refine_diff_density_min      -.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe'  .3463  .8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Siemens, 1996)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                                 'ORTEX (McArdle, 1995) and PLATON (Spek, 1998)'
_computing_publication_material     'SHELXL97 and PREP8 (Ferguson, 1998)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Fe1  .21323(2)  .68733(4)  .17326(2)  .03284(10) Uani d . 1 . . Fe
    S1  .48869(5)  .31118(7)  .29133(4)  .04263(14) Uani d . 1 . . S
    O1  .60248(14)  .8263(2)  .50699(13)  .0526(4) Uani d . 1 . . O
    O2  .42144(14)  .8583(2)  .41649(13)  .0511(4) Uani d . 1 . . O
    C1  .50784(17)  .7703(3)  .43977(15)  .0339(4) Uani d . 1 . . C
    C2  .51874(17)  .5965(3)  .39553(14)  .0317(4) Uani d . 1 . . C
    C3  .43313(17)  .5007(2)  .32575(14)  .0311(4) Uani d . 1 . . C
    C4  .6229(2)  .3601(3)  .36833(17)  .0441(5) Uani d . 1 . . C
    C5  .62604(18)  .5126(3)  .41914(16)  .0395(5) Uani d . 1 . . C
    C11  .31109(17)  .5176(2)  .28179(14)  .0312(4) Uani d . 1 . . C
    C12  .23563(18)  .6143(3)  .31779(15)  .0375(4) Uani d . 1 . . C
    C13  .12450(19)  .5781(3)  .25424(18)  .0463(5) Uani d . 1 . . C
    C14  .1282(2)  .4594(3)  .17795(18)  .0468(5) Uani d . 1 . . C
    C15  .24239(19)  .4212(3)  .19446(16)  .0389(5) Uani d . 1 . . C
    C21A  .3131(4)  .8151(10)  .1093(7)  .066(3) Uani d PGU  .691(18) A 1 C
    C22A  .2786(7)  .9350(8)  .1693(4)  .059(3) Uani d PGU  .691(18) A 1 C
    C23A  .1603(8)  .9428(7)  .1311(5)  .054(2) Uani d PGU  .691(18) A 1 C
    C24A  .1216(4)  .8278(9)  .0474(5)  .0630(19) Uani d PGU  .691(18) A 1 C
    C25A  .2161(7)  .7489(8)  .0340(5)  .069(3) Uani d PGU  .691(18) A 1 C
    C21B  .3083(10)  .8795(19)  .1475(10)  .052(5) Uani d PGU  .309(18) A 2 C
    C22B  .2219(18)  .9559(13)  .1698(11)  .053(4) Uani d PGU  .309(18) A 2 C
    C23B  .1229(9)  .899(2)  .0999(17)  .097(9) Uani d PGU  .309(18) A 2 C
    C24B  .1480(16)  .788(2)  .0343(12)  .116(11) Uani d PGU  .309(18) A 2 C
    C25B  .2626(18)  .7756(19)  .0638(12)  .064(6) Uani d PGU  .309(18) A 2 C
    H1  .5915  .9210  .5311  .079 Uiso calc R 1 . . H
    H4  .6854  .2902  .3742  .053 Uiso calc R 1 . . H
    H5  .6917  .5591  .4653  .047 Uiso calc R 1 . . H
    H12  .2564  .6886  .3737  .045 Uiso calc R 1 . . H
    H13  .0597  .6243  .2613  .056 Uiso calc R 1 . . H
    H14  .0665  .4145  .1262  .056 Uiso calc R 1 . . H
    H15  .2686  .3463  .1554  .047 Uiso calc R 1 . . H
    H21A  .3869  .7850  .1179  .080 Uiso calc PR  .691(18) A 1 H
    H22A  .3257  .9978  .2244  .071 Uiso calc PR  .691(18) A 1 H
    H23A  .1155 1.0117  .1565  .065 Uiso calc PR  .691(18) A 1 H
    H24A  .0469  .8076  .0080  .076 Uiso calc PR  .691(18) A 1 H
    H25A  .2147  .6675  -.0158  .083 Uiso calc PR  .691(18) A 1 H
    H21B  .3845  .8954  .1830  .062 Uiso calc PR  .309(18) A 2 H
    H22B  .2292 1.0327  .2231  .063 Uiso calc PR  .309(18) A 2 H
    H23B  .0511  .9308  .0973  .117 Uiso calc PR  .309(18) A 2 H
    H24B  .0964  .7304  -.0205  .139 Uiso calc PR  .309(18) A 2 H
    H25B  .3024  .7086  .0324  .077 Uiso calc PR  .309(18) A 2 H
_geom_special_details
;
Geometry around metals involving ring centroids (Å, °) ex-PLATON for (V)
===========================================================================
Cg1...Fe1           1.6435(10)
Cg2...Fe1           1.656(3)
Cg1...Fe1...Cg2     178.42(11)
where Cg(1) and Cg(2) are the ring centroids of the following
cyclopentadienyl rings:  Cg1 = {C11,...,C15}, Cg2 = {C21,...,C25}.
Mean plane data ex-SHELXL97 for molecule (V)
############################################
Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)
3.2121(0.0136)x + 5.8213(0.0052)y - 8.9282(0.0122)z = 1.4959(0.0056)
*    0.0009 (0.0013)  C11
*   -0.0002 (0.0014)  C12
*   -0.0007 (0.0015)  C13
*    0.0013 (0.0014)  C14
*   -0.0014 (0.0013)  C15
     1.6433 (0.0010)  Fe1
     0.1116 (0.0045)  C2
    -0.0983 (0.0034)  C3
    -0.6876 (0.0059)  C4
    -0.2433 (0.0057)  C5
    -0.7158 (0.0040)  S1
Rms deviation of fitted atoms = 0.0010
3.3900(0.0506)x + 5.6441(0.0208)y - 9.3279(0.0461)z = 4.6422(0.0247)
Angle to previous plane (with approximate esd) = 2.1(5)
*    0.0000 (0.0000)  C21A
*    0.0000 (0.0000)  C22A
*    0.0000 (0.0000)  C23A
*    0.0000 (0.0000)  C24A
*    0.0000 (0.0000)  C25A
    -1.6562 (0.0034)  Fe1
Rms deviation of fitted atoms = 0.0000
5.5667(0.0114)x + 3.8299(0.0051)y - 12.0416(0.0056)z = 0.4063(0.0059)
Angle to previous plane (with approximate esd) = 18.9(4)
*   -0.0023 (0.0010)  S1
*    0.0032 (0.0012)  C2
*   -0.0002 (0.0011)  C3
*    0.0047 (0.0013)  C4
*   -0.0054 (0.0014)  C5
     1.3267 (0.0041)  Fe1
     0.0754 (0.0031)  C1
     0.0071 (0.0035)  O1
     0.2116 (0.0038)  O2
    -0.0852 (0.0031)  C11
    -0.5686 (0.0043)  C12
     0.2146 (0.0037)  C15
Rms deviation of fitted atoms = 0.0036
3.2121(0.0136)x + 5.8213(0.0052)y - 8.9282(0.0122)z = 1.4959(0.0056)
Angle to previous plane (with approximate esd) = 20.94(12)
*    0.0009 (0.0013)  C11
*   -0.0002 (0.0014)  C12
*   -0.0007 (0.0015)  C13
*    0.0013 (0.0014)  C14
*   -0.0014 (0.0013)  C15
     1.6433 (0.0010)  Fe1
Rms deviation of fitted atoms = 0.0010
5.5667(0.0114)x + 3.8299(0.0051)y - 12.0416(0.0056)z = 0.4063(0.0059)
Angle to previous plane (with approximate esd) = 20.94(12)
*   -0.0023 (0.0010)  S1
*    0.0032 (0.0012)  C2
*   -0.0002 (0.0011)  C3
*    0.0047 (0.0013)  C4
*   -0.0054 (0.0014)  C5
     1.3267 (0.0041)  Fe1
     0.0754 (0.0031)  C1
     0.0071 (0.0035)  O1
     0.2116 (0.0038)  O2
Rms deviation of fitted atoms = 0.0036
6.6815(0.0136)x + 3.4588(0.0073)y - 12.1479(0.0088)z = 0.7222(0.0113)
Angle to previous plane (with approximate esd) = 5.95(15)
*    0.0023 (0.0005)  O1
*    0.0027 (0.0007)  O2
*   -0.0070 (0.0017)  C1
*    0.0021 (0.0005)  C2
     0.9750 (0.0055)  Fe1
     0.0802 (0.0045)  S1
    -0.0537 (0.0035)  C3
     0.2104 (0.0047)  C4
     0.1418 (0.0036)  C5
    -0.2763 (0.0045)  C11
    -0.8836 (0.0049)  C12
    -0.0081 (0.0062)  C15
Rms deviation of fitted atoms = 0.0041
;
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
    Fe1 C11 . 2.0488(19) yes
    Fe1 C12 . 2.050(2) yes
    Fe1 C13 . 2.045(2) yes
    Fe1 C14 . 2.032(2) yes
    Fe1 C15 . 2.028(2) yes
    Fe1 C21A . 2.041(4) no
    Fe1 C22A . 2.039(4) no
    Fe1 C23A . 2.045(5) no
    Fe1 C24A . 2.051(7) no
    Fe1 C25A . 2.049(6) no
    Fe1 C21B . 1.993(11) no
    Fe1 C22B . 2.013(10) no
    Fe1 C23B . 2.020(12) no
    Fe1 C24B . 2.003(16) no
    Fe1 C25B . 1.986(14) no
    S1 C3 . 1.7296(19) yes
    S1 C4 . 1.712(2) yes
    O1 C1 . 1.316(2) yes
    O2 C1 . 1.222(3) yes
    C1 C2 . 1.472(3) yes
    C2 C3 . 1.388(3) yes
    C2 C5 . 1.430(3) yes
    C3 C11 . 1.460(3) yes
    C4 C5 . 1.344(3) yes
    C11 C12 . 1.432(3) no
    C11 C15 . 1.438(3) no
    C12 C13 . 1.411(3) no
    C13 C14 . 1.417(3) no
    C14 C15 . 1.416(3) no
    C21A C22A . 1.410(4) no
    C21A C25A . 1.410(4) no
    C22A C23A . 1.410(4) no
    C23A C24A . 1.410(4) no
    C24A C25A . 1.410(4) no
    C21B C22B . 1.370(10) no
    C21B C25B . 1.370(10) no
    C22B C23B . 1.370(10) no
    C23B C24B . 1.370(10) no
    C24B C25B . 1.370(10) no
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
    C3 S1 C4 . . 93.29(11) yes
    O1 C1 O2 . . 122.11(19) yes
    O1 C1 C2 . . 113.14(18) yes
    O2 C1 C2 . . 124.74(18) yes
    C1 C2 C3 . . 126.48(18) yes
    C1 C2 C5 . . 120.82(18) yes
    C3 C2 C5 . . 112.63(18) yes
    S1 C3 C2 . . 109.31(15) yes
    S1 C3 C11 . . 115.32(14) yes
    C2 C3 C11 . . 135.23(17) yes
    S1 C4 C5 . . 111.17(17) yes
    C2 C5 C4 . . 113.6(2) yes
    C3 C11 C12 . . 129.38(17) no
    C3 C11 C15 . . 123.97(18) no
    C12 C11 C15 . . 106.44(18) no
    C11 C12 C13 . . 108.60(19) no
    C12 C13 C14 . . 108.5(2) no
    C13 C14 C15 . . 107.9(2) no
    C11 C15 C14 . . 108.59(19) no
    C3 C11 Fe1 . . 130.51(13) no
    C12 C11 Fe1 . . 69.61(11) no
    C15 C11 Fe1 . . 68.57(11) no
    C11 C12 Fe1 . . 69.49(11) no
    C13 C12 Fe1 . . 69.65(12) no
    C12 C13 Fe1 . . 70.05(12) no
    C14 C13 Fe1 . . 69.19(12) no
    C13 C14 Fe1 . . 70.15(13) no
    C15 C14 Fe1 . . 69.41(12) no
    C11 C15 Fe1 . . 70.14(11) no
    C14 C15 Fe1 . . 69.77(13) no
    C11 Fe1 C12 . . 40.90(9) no
    C11 Fe1 C13 . . 68.66(9) no
    C11 Fe1 C14 . . 69.18(9) no
    C11 Fe1 C15 . . 41.30(8) no
    C12 Fe1 C13 . . 40.30(10) no
    C12 Fe1 C14 . . 68.38(9) no
    C12 Fe1 C15 . . 68.61(9) no
    C13 Fe1 C14 . . 40.66(9) no
    C13 Fe1 C15 . . 68.41(10) no
    C14 Fe1 C15 . . 40.81(9) no
    C11 Fe1 C21A . . 108.57(14) no
    C11 Fe1 C22A . . 115.98(17) no
    C11 Fe1 C23A . . 148.3(2) no
    C11 Fe1 C24A . . 170.0(2) no
    C11 Fe1 C25A . . 131.08(18) no
    C12 Fe1 C21A . . 133.1(2) no
    C12 Fe1 C22A . . 110.81(18) no
    C12 Fe1 C23A . . 117.34(17) no
    C12 Fe1 C24A . . 148.2(2) no
    C12 Fe1 C25A . . 171.2(2) no
    C13 Fe1 C21A . . 172.4(3) no
    C13 Fe1 C22A . . 133.6(3) no
    C13 Fe1 C23A . . 110.4(2) no
    C13 Fe1 C24A . . 116.2(2) no
    C13 Fe1 C25A . . 146.8(3) no
    C14 Fe1 C21A . . 146.0(3) no
    C14 Fe1 C22A . . 171.7(3) no
    C14 Fe1 C23A . . 132.0(3) no
    C14 Fe1 C24A . . 108.2(2) no
    C14 Fe1 C25A . . 114.3(2) no
    C15 Fe1 C21A . . 114.6(2) no
    C15 Fe1 C22A . . 147.2(3) no
    C15 Fe1 C23A . . 170.1(2) no
    C15 Fe1 C24A . . 130.6(2) no
    C15 Fe1 C25A . . 107.48(17) no
    C21A Fe1 C22A . . 40.44(11) no
    C21A Fe1 C23A . . 67.89(17) no
    C21A Fe1 C24A . . 67.8(2) no
    C21A Fe1 C25A . . 40.34(12) no
    C22A Fe1 C23A . . 40.40(11) no
    C22A Fe1 C24A . . 67.82(19) no
    C22A Fe1 C25A . . 67.87(18) no
    C23A Fe1 C24A . . 40.27(13) no
    C23A Fe1 C25A . . 67.8(2) no
    C24A Fe1 C25A . . 40.24(14) no
    C22A C21A Fe1 . . 69.7(2) no
    C25A C21A Fe1 . . 70.1(2) no
    C21A C22A Fe1 . . 69.9(2) no
    C23A C22A Fe1 . . 70.0(2) no
    C22A C23A Fe1 . . 69.6(2) no
    C24A C23A Fe1 . . 70.1(2) no
    C23A C24A Fe1 . . 69.6(2) no
    C25A C24A Fe1 . . 69.8(2) no
    C21A C25A Fe1 . . 69.5(2) no
    C24A C25A Fe1 . . 70.0(2) no
    C22A C21A C25A . . 108 no
    C21A C22A C23A . . 108 no
    C22A C23A C24A . . 108 no
    C23A C24A C25A . . 108 no
    C21A C25A C24A . . 108 no
    C22B C21B C25B . . 108 no
    C21B C22B C23B . . 108 no
    C22B C23B C24B . . 108 no
    C23B C24B C25B . . 108 no
    C21B C25B C24B . . 108 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 C1 C2 C3 . . . . 177.46(19) no
    O2 C1 C2 C3 . . . . -3.9(3) no
    O1 C1 C2 C5 . . . . -5.7(3) yes
    O2 C1 C2 C5 . . . . 172.9(2) no
    C1 C2 C3 S1 . . . . 176.63(16) no
    C5 C2 C3 S1 . . . .  -.4(2) no
    C1 C2 C3 C11 . . . . -8.0(4) yes
    C5 C2 C3 C11 . . . . 175.0(2) no
    C4 S1 C3 C2 . . . .  -.11(16) no
    C4 S1 C3 C11 . . . . -176.52(15) no
    C3 S1 C4 C5 . . . .  .63(18) no
    C1 C2 C5 C4 . . . . -176.31(19) no
    C3 C2 C5 C4 . . . .  .9(3) no
    S1 C3 C11 C12 . . . . 155.42(18) yes
    C2 C3 C11 C12 . . . . -19.8(4) yes
    S1 C3 C11 C15 . . . . -18.6(2) yes
    C2 C3 C11 C15 . . . . 166.2(2) yes
    S1 C3 C11 Fe1 . . . . -108.36(16) no
    C2 C3 C11 Fe1 . . . . 76.5(3) no
    S1 C4 C5 C2 . . . . -1.0(2) no
    C3 C11 C12 C13 . . . . -174.91(19) no
    C3 C11 C15 C14 . . . . 175.38(18) no
    C12 C11 C15 C14 . . . .  .2(2) no
    C11 C12 C13 C14 . . . .  -.1(3) no
    C12 C13 C14 C15 . . . .  .2(3) no
    C13 C14 C15 C11 . . . .  -.3(2) no
    Fe1 C11 C12 C13 . . . . 58.82(16) no
    C15 C11 C12 Fe1 . . . . -58.92(13) no
    C3 C11 C12 Fe1 . . . . 126.3(2) no
    C11 Fe1 C12 C13 . . . . -120.13(19) no
    C14 Fe1 C12 C13 . . . . -37.40(14) no
    C15 Fe1 C12 C13 . . . . -81.42(15) no
    C13 Fe1 C12 C11 . . . . 120.13(19) no
    C14 Fe1 C12 C11 . . . . 82.74(13) no
    C15 Fe1 C12 C11 . . . . 38.72(12) no
    Fe1 C12 C13 C14 . . . . 58.68(16) no
    C11 C12 C13 Fe1 . . . . -58.73(15) no
    C11 Fe1 C13 C12 . . . . 37.44(13) no
    C14 Fe1 C13 C12 . . . . 119.9(2) no
    C15 Fe1 C13 C12 . . . . 81.97(14) no
    C11 Fe1 C13 C14 . . . . -82.49(15) no
    C15 Fe1 C13 C14 . . . . -37.96(14) no
    Fe1 C13 C14 C15 . . . . 59.39(15) no
    C12 C13 C14 Fe1 . . . . -59.20(16) no
    C11 Fe1 C14 C15 . . . . -37.86(12) no
    C13 Fe1 C14 C15 . . . . -119.0(2) no
    C15 Fe1 C14 C13 . . . . 119.0(2) no
    C11 Fe1 C14 C13 . . . . 81.10(14) no
    Fe1 C14 C15 C11 . . . . 59.60(14) no
    C13 C14 C15 Fe1 . . . . -59.85(16) no
    Fe1 C11 C15 C14 . . . . -59.38(15) no
    C3 C11 C15 Fe1 . . . . -125.24(18) no
    C12 C11 C15 Fe1 . . . . 59.59(14) no
    C13 Fe1 C15 C11 . . . . -81.81(13) no
    C14 Fe1 C15 C11 . . . . -119.63(18) no
    C11 Fe1 C15 C14 . . . . 119.63(18) no
    C13 Fe1 C15 C14 . . . . 37.81(13) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1 H1 O2 3_676  .82 1.84 2.661(2) 175 yes
    C12 H12 O2 1_555  .93 2.34 2.925(3) 120 yes
    C15 H15 S1 1_555  .93 2.80 3.058(2) 97 yes
    C25A H25A Cg2 2_545  .93 2.88 3.753(7) 156 yes
    C4 H4 Cg3 4_665  .93 3.03 3.687(3) 129 yes
