#------------------------------------------------------------------------------
#$Date: 2015-08-08 06:01:07 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153259 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054889.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_7054889
loop_
_publ_author_name
'Zitzer, Christina'
'Muesmann, Thomas W. T.'
'Christoffers, Jens'
'Wickleder, Mathias S.'
_publ_section_title
;
 1,4-Benzenedisulfonic acid (H2BDS) as terephthalic acid analogue for the
 preparation of coordination polymers: the examples of M(BDS)(NMP)3(M =
 Mn, Fe, Co; NMP = N-methylpyrrolidone)
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6117
_journal_paper_doi               10.1039/C5NJ00223K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C21 H31 Fe N3 O9 S2'
_chemical_formula_sum            'C21 H31 Fe N3 O9 S2'
_chemical_formula_weight         589.46
_chemical_name_common
(iron(II)-benzenedisulfonate)(N-methylpyrrolidone)
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.951(2)
_cell_angle_beta                 98.050(3)
_cell_angle_gamma                92.029(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1198(5)
_cell_length_b                   9.6075(5)
_cell_length_c                   14.3241(8)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      40.26
_cell_measurement_theta_min      3.70
_cell_volume                     1236.62(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.500
_diffrn_reflns_theta_min         2.885
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         13013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+0.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11455
_reflns_number_total             13013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00223k1.cif
_cod_data_source_block           c:\cz416\cz416
_cod_depositor_comments
'Adding full bibliography for 7054889--7054891.cif.'
_cod_database_code               7054889
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.884
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.98961(2) 0.51642(2) 0.17686(2) 0.00851(2) Uani 1 1 d . .
S1 S 0.20734(2) 0.65387(2) 0.03062(2) 0.00843(3) Uani 1 1 d . .
O11 O 0.90821(5) 0.39076(5) 0.04813(3) 0.01232(8) Uani 1 1 d . .
O13 O 0.24975(6) 0.80134(5) 0.03392(4) 0.01609(9) Uani 1 1 d . .
O12 O 0.17018(6) 0.61332(6) 0.12102(4) 0.01385(8) Uani 1 1 d . .
C1 C 0.37011(7) 0.56436(6) 0.01321(4) 0.00938(9) Uani 1 1 d . .
C2 C 0.43728(7) 0.58739(7) 0.93388(5) 0.01242(10) Uani 1 1 d . .
H2 H 0.3942 0.6471 0.8892 0.015 Uiso 1 1 calc R U
C3 C 0.43219(7) 0.47757(7) 0.07952(5) 0.01242(10) Uani 1 1 d . .
H3 H 0.3859 0.4628 0.1335 0.015 Uiso 1 1 calc R U
S2 S 0.76549(2) 0.37521(2) 0.32711(2) 0.01220(3) Uani 1 1 d . .
O14 O 0.82174(6) 0.42139(6) 0.24324(4) 0.01576(9) Uani 1 1 d . .
O15 O 0.76513(8) 0.22428(6) 0.32788(4) 0.02261(11) Uani 1 1 d . .
O16 O 0.62617(6) 0.43579(7) 0.34084(4) 0.02116(11) Uani 1 1 d . .
C4 C 0.89630(7) 0.44434(7) 0.42498(5) 0.01233(10) Uani 1 1 d . .
C5 C 0.85967(8) 0.55423(7) 0.48573(5) 0.01487(11) Uani 1 1 d . .
H5 H 0.7639 0.5909 0.4758 0.018 Uiso 1 1 calc R U
C6 C 0.03612(8) 0.38978(7) 0.43881(5) 0.01522(11) Uani 1 1 d . .
H6 H 0.0604 0.3147 0.3970 0.018 Uiso 1 1 calc R U
O1 O 0.05974(6) 0.65623(5) 0.30327(4) 0.01353(8) Uani 1 1 d . .
C11 C 0.18342(7) 0.68833(6) 0.35026(5) 0.01139(9) Uani 1 1 d . .
C12 C 0.32811(8) 0.62323(8) 0.33892(6) 0.01946(13) Uani 1 1 d . .
H12A H 0.3643 0.6495 0.2805 0.023 Uiso 1 1 calc R U
H12B H 0.3172 0.5200 0.3361 0.023 Uiso 1 1 calc R U
C13 C 0.43430(8) 0.68205(8) 0.42691(6) 0.01889(12) Uani 1 1 d . .
H13A H 0.5341 0.7038 0.4107 0.023 Uiso 1 1 calc R U
H13B H 0.4430 0.6147 0.4757 0.023 Uiso 1 1 calc R U
C14 C 0.36335(8) 0.81555(8) 0.46188(5) 0.01666(11) Uani 1 1 d . .
H14A H 0.3739 0.8270 0.5319 0.020 Uiso 1 1 calc R U
H14B H 0.4084 0.8993 0.4393 0.020 Uiso 1 1 calc R U
N1 N 0.20818(7) 0.79203(6) 0.42024(4) 0.01339(9) Uani 1 1 d . .
C15 C 0.09726(9) 0.88339(8) 0.44871(6) 0.01968(13) Uani 1 1 d . .
H15A H 0.1009 0.8881 0.5176 0.024 Uiso 1 1 calc R U
H15B H -0.0011 0.8470 0.4180 0.024 Uiso 1 1 calc R U
H15C H 0.1166 0.9772 0.4299 0.024 Uiso 1 1 calc R U
O2 O 0.85323(6) 0.66609(5) 0.12351(4) 0.01372(8) Uani 1 1 d . .
C21 C 0.76032(7) 0.74537(6) 0.15104(5) 0.01216(10) Uani 1 1 d . .
C22 C 0.70106(9) 0.75014(8) 0.24399(6) 0.01792(12) Uani 1 1 d . .
H22A H 0.7828 0.7517 0.2975 0.022 Uiso 1 1 calc R U
H22B H 0.6328 0.6683 0.2459 0.022 Uiso 1 1 calc R U
C23 C 0.61897(14) 0.88542(11) 0.24821(9) 0.0353(2) Uani 1 1 d . .
H23A H 0.6789 0.9595 0.2907 0.042 Uiso 1 1 calc R U
H23B H 0.5229 0.8706 0.2715 0.042 Uiso 1 1 calc R U
C24 C 0.59465(9) 0.92601(8) 0.14559(7) 0.02329(15) Uani 1 1 d . .
H24A H 0.4911 0.9032 0.1155 0.028 Uiso 1 1 calc R U
H24B H 0.6176 1.0271 0.1435 0.028 Uiso 1 1 calc R U
N2 N 0.69772(7) 0.84183(6) 0.09908(5) 0.01647(10) Uani 1 1 d . .
C25 C 0.72564(10) 0.86127(8) 0.00383(6) 0.02290(15) Uani 1 1 d . .
H25A H 0.7678 0.9561 0.0021 0.027 Uiso 1 1 calc R U
H25B H 0.6323 0.8479 -0.0398 0.027 Uiso 1 1 calc R U
H25C H 0.7957 0.7930 -0.0152 0.027 Uiso 1 1 calc R U
O3 O 0.13309(6) 0.35931(5) 0.21561(4) 0.01440(9) Uani 1 1 d . .
C31 C 0.12270(7) 0.22871(6) 0.20932(5) 0.01085(9) Uani 1 1 d . .
C32 C 0.99286(8) 0.13385(7) 0.16311(6) 0.01597(11) Uani 1 1 d . .
H32A H 0.9791 0.1361 0.0935 0.019 Uiso 1 1 calc R U
H32B H 0.9005 0.1618 0.1870 0.019 Uiso 1 1 calc R U
C33 C 0.03393(8) 0.98813(7) 0.19074(6) 0.01909(13) Uani 1 1 d . .
H33A H -0.0192 0.9614 0.2427 0.023 Uiso 1 1 calc R U
H33B H 0.0091 0.9172 0.1359 0.023 Uiso 1 1 calc R U
C34 C 0.20148(8) 0.00103(7) 0.22303(5) 0.01572(11) Uani 1 1 d . .
H34A H 0.2288 -0.0487 0.2802 0.019 Uiso 1 1 calc R U
H34B H 0.2562 -0.0373 0.1723 0.019 Uiso 1 1 calc R U
N3 N 0.23264(7) 0.15151(6) 0.24365(5) 0.01456(10) Uani 1 1 d . .
C35 C 0.37887(9) 0.20837(8) 0.28473(8) 0.02636(18) Uani 1 1 d . .
H35A H 0.3996 0.1863 0.3507 0.032 Uiso 1 1 calc R U
H35B H 0.3829 0.3101 0.2826 0.032 Uiso 1 1 calc R U
H35C H 0.4530 0.1672 0.2487 0.032 Uiso 1 1 calc R U
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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 '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
O2 Fe1 O3 173.60(2) . 1_655
O2 Fe1 O14 93.58(2) . .
O3 Fe1 O14 90.32(2) 1_655 .
O2 Fe1 O11 85.71(2) . .
O3 Fe1 O11 89.27(2) 1_655 .
O14 Fe1 O11 89.33(2) . .
O2 Fe1 O12 89.26(2) . 1_655
O3 Fe1 O12 87.19(2) 1_655 1_655
O14 Fe1 O12 175.303(19) . 1_655
O11 Fe1 O12 94.61(2) . 1_655
O2 Fe1 O1 89.66(2) . 1_655
O3 Fe1 O1 95.37(2) 1_655 1_655
O14 Fe1 O1 90.68(2) . 1_655
O11 Fe1 O1 175.360(19) . 1_655
O12 Fe1 O1 85.59(2) 1_655 1_655
O13 S1 O11 112.33(3) . 2_665
O13 S1 O12 112.83(3) . .
O11 S1 O12 112.30(3) 2_665 .
O13 S1 C1 105.31(3) . .
O11 S1 C1 108.45(3) 2_665 .
O12 S1 C1 105.00(3) . .
S1 O11 Fe1 151.96(3) 2_665 .
S1 O12 Fe1 139.51(3) . 1_455
C3 C1 C2 120.83(6) . 1_554
C3 C1 S1 120.51(5) . .
C2 C1 S1 118.61(5) 1_554 .
C3 C2 C1 119.69(6) 2_666 1_556
C3 C2 H2 120.2 2_666 .
C1 C2 H2 120.2 1_556 .
C1 C3 C2 119.47(6) . 2_666
C1 C3 H3 120.3 . .
C2 C3 H3 120.3 2_666 .
O16 S2 O15 114.68(4) . .
O16 S2 O14 112.01(4) . .
O15 S2 O14 111.62(4) . .
O16 S2 C4 106.14(3) . .
O15 S2 C4 106.17(3) . .
O14 S2 C4 105.45(3) . .
S2 O14 Fe1 151.59(3) . .
C5 C4 C6 120.66(6) . 1_655
C5 C4 S2 119.90(5) . .
C6 C4 S2 119.43(5) 1_655 .
C4 C5 C6 119.68(6) . 2_666
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 2_666 .
C4 C6 C5 119.66(6) 1_455 2_666
C4 C6 H6 120.2 1_455 .
C5 C6 H6 120.2 2_666 .
C11 O1 Fe1 132.55(5) . 1_455
O1 C11 N1 123.91(6) . .
O1 C11 C12 127.51(6) . .
N1 C11 C12 108.57(6) . .
C11 C12 C13 104.60(6) . .
C11 C12 H12A 110.8 . .
C13 C12 H12A 110.8 . .
C11 C12 H12B 110.8 . .
C13 C12 H12B 110.8 . .
H12A C12 H12B 108.9 . .
C12 C13 C14 104.32(6) . .
C12 C13 H13A 110.9 . .
C14 C13 H13A 110.9 . .
C12 C13 H13B 110.9 . .
C14 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
N1 C14 C13 103.11(6) . .
N1 C14 H14A 111.1 . .
C13 C14 H14A 111.1 . .
N1 C14 H14B 111.1 . .
C13 C14 H14B 111.1 . .
H14A C14 H14B 109.1 . .
C11 N1 C15 124.77(6) . .
C11 N1 C14 114.23(6) . .
C15 N1 C14 120.77(6) . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 O2 Fe1 138.07(5) . .
O2 C21 N2 122.95(7) . .
O2 C21 C22 127.37(6) . .
N2 C21 C22 109.69(6) . .
C21 C22 C23 104.29(7) . .
C21 C22 H22A 110.9 . .
C23 C22 H22A 110.9 . .
C21 C22 H22B 110.9 . .
C23 C22 H22B 110.9 . .
H22A C22 H22B 108.9 . .
C22 C23 C24 105.18(7) . .
C22 C23 H23A 110.7 . .
C24 C23 H23A 110.7 . .
C22 C23 H23B 110.7 . .
C24 C23 H23B 110.7 . .
H23A C23 H23B 108.8 . .
N2 C24 C23 103.63(6) . .
N2 C24 H24A 111.0 . .
C23 C24 H24A 111.0 . .
N2 C24 H24B 111.0 . .
C23 C24 H24B 111.0 . .
H24A C24 H24B 109.0 . .
C21 N2 C25 123.91(6) . .
C21 N2 C24 114.08(7) . .
C25 N2 C24 121.99(6) . .
N2 C25 H25A 109.5 . .
N2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 O3 Fe1 134.89(4) . 1_455
O3 C31 N3 122.73(6) . .
O3 C31 C32 127.92(6) . 1_455
N3 C31 C32 109.34(5) . 1_455
C31 C32 C33 104.43(5) 1_655 1_645
C31 C32 H32A 110.9 1_655 .
C33 C32 H32A 110.9 1_645 .
C31 C32 H32B 110.9 1_655 .
C33 C32 H32B 110.9 1_645 .
H32A C32 H32B 108.9 . .
C34 C33 C32 104.79(5) 1_565 1_465
C34 C33 H33A 110.8 1_565 .
C32 C33 H33A 110.8 1_465 .
C34 C33 H33B 110.8 1_565 .
C32 C33 H33B 110.8 1_465 .
H33A C33 H33B 108.9 . .
N3 C34 C33 103.66(5) . 1_545
N3 C34 H34A 111.0 . .
C33 C34 H34A 111.0 1_545 .
N3 C34 H34B 111.0 . .
C33 C34 H34B 111.0 1_545 .
H34A C34 H34B 109.0 . .
C31 N3 C35 123.94(6) . .
C31 N3 C34 113.95(6) . .
C35 N3 C34 121.44(6) . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.0613(5) .
Fe1 O3 2.0927(5) 1_655
Fe1 O14 2.1307(5) .
Fe1 O11 2.1396(5) .
Fe1 O12 2.1465(5) 1_655
Fe1 O1 2.1649(5) 1_655
S1 O13 1.4505(5) .
S1 O11 1.4553(5) 2_665
S1 O12 1.4642(5) .
S1 C1 1.7783(6) .
O11 S1 1.4553(5) 2_665
O12 Fe1 2.1465(5) 1_455
C1 C3 1.3919(9) .
C1 C2 1.3942(9) 1_554
C2 C3 1.3926(9) 2_666
C2 C1 1.3942(9) 1_556
C2 H2 0.9500 .
C3 C2 1.3926(9) 2_666
C3 H3 0.9500 .
S2 O16 1.4473(6) .
S2 O15 1.4510(6) .
S2 O14 1.4669(5) .
S2 C4 1.7732(7) .
C4 C5 1.3898(10) .
C4 C6 1.3908(10) 1_655
C5 C6 1.3916(10) 2_666
C5 H5 0.9500 .
C6 C4 1.3908(10) 1_455
C6 C5 1.3916(10) 2_666
C6 H6 0.9500 .
O1 C11 1.2440(8) .
O1 Fe1 2.1649(5) 1_455
C11 N1 1.3404(8) .
C11 C12 1.5032(10) .
C12 C13 1.5305(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5340(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N1 1.4585(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N1 C15 1.4410(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O2 C21 1.2414(8) .
C21 N2 1.3327(9) .
C21 C22 1.5032(10) .
C22 C23 1.5236(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.5414(15) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N2 1.4553(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N2 C25 1.4488(11) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O3 C31 1.2495(8) .
O3 Fe1 2.0927(5) 1_455
C31 N3 1.3321(8) .
C31 C32 1.5068(9) 1_455
C32 C31 1.5069(9) 1_655
C32 C33 1.5324(10) 1_645
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.5307(10) 1_565
C33 C32 1.5324(10) 1_465
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N3 1.4601(9) .
C34 C33 1.5307(10) 1_545
C34 H34A 0.9900 .
C34 H34B 0.9900 .
N3 C35 1.4479(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
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_4
O13 S1 O12 Fe1 123.59(5) . 1_455
O11 S1 O12 Fe1 -4.60(6) 2_665 1_455
C1 S1 O12 Fe1 -122.25(5) . 1_455
O13 S1 C1 C3 119.72(6) . .
O11 S1 C1 C3 -119.84(5) 2_665 .
O12 S1 C1 C3 0.40(6) . .
O13 S1 C1 C2 -57.73(6) . 1_554
O11 S1 C1 C2 62.70(6) 2_665 1_554
O12 S1 C1 C2 -177.06(5) . 1_554
C2 C1 C3 C2 -0.25(11) 1_554 2_666
S1 C1 C3 C2 -177.65(5) . 2_666
O16 S2 O14 Fe1 123.67(8) . .
O15 S2 O14 Fe1 -106.20(8) . .
C4 S2 O14 Fe1 8.66(9) . .
O16 S2 C4 C5 -10.72(7) . .
O15 S2 C4 C5 -133.16(6) . .
O14 S2 C4 C5 108.27(6) . .
O16 S2 C4 C6 170.74(6) . 1_655
O15 S2 C4 C6 48.30(7) . 1_655
O14 S2 C4 C6 -70.27(6) . 1_655
C6 C4 C5 C6 -0.02(12) 1_655 2_666
S2 C4 C5 C6 -178.55(5) . 2_666
Fe1 O1 C11 N1 170.68(5) 1_455 .
Fe1 O1 C11 C12 -8.09(11) 1_455 .
O1 C11 C12 C13 -168.69(7) . .
N1 C11 C12 C13 12.40(8) . .
C11 C12 C13 C14 -21.07(8) . .
C12 C13 C14 N1 21.88(8) . .
O1 C11 N1 C15 -2.19(11) . .
C12 C11 N1 C15 176.77(7) . .
O1 C11 N1 C14 -176.81(6) . .
C12 C11 N1 C14 2.16(8) . .
C13 C14 N1 C11 -15.63(8) . .
C13 C14 N1 C15 169.52(7) . .
Fe1 O2 C21 N2 174.18(5) . .
Fe1 O2 C21 C22 -5.77(11) . .
O2 C21 C22 C23 167.90(8) . .
N2 C21 C22 C23 -12.06(9) . .
C21 C22 C23 C24 17.18(10) . .
C22 C23 C24 N2 -16.33(10) . .
O2 C21 N2 C25 2.73(11) . .
C22 C21 N2 C25 -177.32(7) . .
O2 C21 N2 C24 -178.50(7) . .
C22 C21 N2 C24 1.46(8) . .
C23 C24 N2 C21 9.64(9) . .
C23 C24 N2 C25 -171.56(8) . .
Fe1 O3 C31 N3 -177.51(5) 1_455 .
Fe1 O3 C31 C32 3.50(12) 1_455 1_455
O3 C31 N3 C35 -5.17(12) . .
C32 C31 N3 C35 173.98(8) 1_455 .
O3 C31 N3 C34 -175.92(7) . .
C32 C31 N3 C34 3.23(9) 1_455 .
C33 C34 N3 C31 -14.51(9) 1_545 .
C33 C34 N3 C35 174.49(8) 1_545 .
