#------------------------------------------------------------------------------
#$Date: 2026-05-30 00:42:21 +0200 (Sat 30 de May de 2026) $
#$Revision: 306132 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252051.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_7252051
loop_
_publ_author_name
'Li, Xiaochun'
'Wong, Joanne W. L.'
'Wang, Mengmeng'
'Draoui, Youssef'
'Wolff, Mariusz'
'Robeyns, Koen'
'Rotaru, Aurelian'
'Garcia, Yann'
_publ_section_title
;
 Crystal engineering of p-sulfocinnamic acid into mononuclear cationic
 Fe(ii), Co(ii) and Fe(iii) complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00068A
_journal_year                    2026
_chemical_formula_moiety         'C30 H24 Fe N6, 2(C9 H7 O5 S), 1.8(C H4 O)'
_chemical_formula_sum            'C49.8 H45.2 Fe N6 O11.8 S2'
_chemical_formula_weight         1036.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-09 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.629(6)
_cell_length_b                   12.037(2)
_cell_length_c                   18.248(5)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.1630
_cell_measurement_theta_min      2.8250
_cell_volume                     4865(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'39 images, ΔΦ 2.0° '
'30 images, ΔΦ 1.75° (2nd orientation)'
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10401
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         2.838
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark pink - red'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       rod
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3401
_reflns_number_total             4338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00068a2.cif
_cod_data_source_block           yg_jw_bipy-01coat
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C49.80 H45.20 Fe N6 O11.80 S2'
_cod_database_code               7252051
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.13629(6) 0.750000 0.0389(2) Uani 1 2 d S T P . .
N2 N 0.56110(14) 0.2529(2) 0.78153(16) 0.0429(7) Uani 1 1 d . . . . .
C3 C 0.5930(2) 0.3081(4) 0.7380(2) 0.0569(10) Uani 1 1 d . . . . .
H3 H 0.588051 0.287876 0.687956 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6322(2) 0.3922(4) 0.7643(3) 0.0666(12) Uani 1 1 d . . . . .
H4 H 0.652795 0.429011 0.732290 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6409(2) 0.4215(4) 0.8382(3) 0.0707(13) Uani 1 1 d . . . . .
H5 H 0.667710 0.477918 0.857170 0.085 Uiso 1 1 calc R U . . .
C6 C 0.6094(2) 0.3664(4) 0.8840(3) 0.0642(12) Uani 1 1 d . . . . .
H6 H 0.614548 0.385769 0.934230 0.077 Uiso 1 1 calc R U . . .
C7 C 0.57009(17) 0.2826(3) 0.8551(2) 0.0479(9) Uani 1 1 d . . . . .
C8 C 0.53232(18) 0.2196(3) 0.8976(2) 0.0472(9) Uani 1 1 d . . . . .
C9 C 0.5335(2) 0.2359(4) 0.9734(2) 0.0656(12) Uani 1 1 d . . . . .
H9 H 0.560134 0.286902 1.000641 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4953(2) 0.1766(5) 1.0077(3) 0.0730(14) Uani 1 1 d . . . . .
H10 H 0.495529 0.186755 1.058298 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4566(2) 0.1020(4) 0.9661(2) 0.0649(12) Uani 1 1 d . . . . .
H11 H 0.429682 0.061654 0.987930 0.078 Uiso 1 1 calc R U . . .
C12 C 0.45804(18) 0.0874(4) 0.8912(2) 0.0535(10) Uani 1 1 d . . . . .
H12 H 0.432273 0.035275 0.863705 0.064 Uiso 1 1 calc R U . . .
N13 N 0.49528(14) 0.1456(2) 0.85643(16) 0.0426(7) Uani 1 1 d . . . . .
N14 N 0.44319(13) 0.0115(2) 0.72275(15) 0.0409(7) Uani 1 1 d . . . . .
C15 C 0.46783(17) -0.0916(3) 0.7320(2) 0.0456(8) Uani 1 1 d . . . . .
C16 C 0.4347(2) -0.1866(4) 0.7083(2) 0.0578(10) Uani 1 1 d . . . . .
H16 H 0.452937 -0.256142 0.715007 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3750(2) -0.1770(4) 0.6748(2) 0.0614(11) Uani 1 1 d . . . . .
H17 H 0.352264 -0.239894 0.658464 0.074 Uiso 1 1 calc R U . . .
C18 C 0.34909(18) -0.0733(4) 0.6657(2) 0.0527(10) Uani 1 1 d . . . . .
H18 H 0.308497 -0.065129 0.643575 0.063 Uiso 1 1 calc R U . . .
C19 C 0.38428(17) 0.0187(3) 0.69006(19) 0.0476(9) Uani 1 1 d . . . . .
H19 H 0.366490 0.088623 0.683563 0.057 Uiso 1 1 calc R U . . .
S21 S 0.20421(16) 0.1711(2) 0.63730(18) 0.0552(4) Uani 0.885(5) 1 d D . P A 2
O22 O 0.26653(19) 0.1393(4) 0.6547(3) 0.0940(16) Uani 0.885(5) 1 d D . P A 2
O23 O 0.1744(2) 0.1542(3) 0.6989(2) 0.0798(13) Uani 0.885(5) 1 d D . P A 2
O24 O 0.1726(2) 0.1207(3) 0.5682(2) 0.0801(13) Uani 0.885(5) 1 d D . P A 2
C25 C 0.2037(3) 0.3165(3) 0.6206(3) 0.0439(11) Uani 0.885(5) 1 d D . P A 2
C26 C 0.2096(5) 0.3867(4) 0.6814(2) 0.0532(14) Uani 0.885(5) 1 d D . P A 2
H26 H 0.212977 0.357688 0.729315 0.064 Uiso 0.885(5) 1 calc R U P A 2
C27 C 0.2104(3) 0.5009(4) 0.6708(3) 0.0525(12) Uani 0.885(5) 1 d D . P A 2
H27 H 0.215503 0.548084 0.711945 0.063 Uiso 0.885(5) 1 calc R U P A 2
C28 C 0.2036(2) 0.5453(3) 0.5996(3) 0.0463(11) Uani 0.885(5) 1 d D . P A 2
C29 C 0.1983(3) 0.4737(4) 0.5393(3) 0.0563(13) Uani 0.885(5) 1 d D . P A 2
H29 H 0.194172 0.502524 0.491262 0.068 Uiso 0.885(5) 1 calc R U P A 2
C30 C 0.1990(3) 0.3598(4) 0.5495(3) 0.0528(12) Uani 0.885(5) 1 d D . P A 2
H30 H 0.196253 0.312500 0.508598 0.063 Uiso 0.885(5) 1 calc R U P A 2
C31 C 0.2000(2) 0.6673(4) 0.5909(3) 0.0541(12) Uani 0.885(5) 1 d D . P A 2
H31 H 0.211865 0.709305 0.634187 0.065 Uiso 0.885(5) 1 calc R U P A 2
C32 C 0.1817(2) 0.7219(4) 0.5288(3) 0.0611(13) Uani 0.885(5) 1 d D . P A 2
H32 H 0.173710 0.680284 0.484913 0.073 Uiso 0.885(5) 1 calc R U P A 2
C33 C 0.1724(3) 0.8434(4) 0.5208(4) 0.0617(14) Uani 0.885(5) 1 d D . P A 2
O34 O 0.1511(3) 0.8851(3) 0.4621(3) 0.0970(17) Uani 0.885(5) 1 d D . P A 2
O35 O 0.1919(2) 0.8994(4) 0.5824(3) 0.0862(14) Uani 0.885(5) 1 d D . P A 2
H35 H 0.185742 0.965893 0.574268 0.129 Uiso 0.885(5) 1 calc R U P A 2
S21B S 0.2086(12) 0.1684(15) 0.6373(13) 0.0552(4) Uani 0.115(5) 1 d D . P A 3
O22B O 0.2177(15) 0.162(2) 0.7169(13) 0.0940(16) Uani 0.115(5) 1 d D . P A 3
O23B O 0.1568(13) 0.108(2) 0.5973(17) 0.0798(13) Uani 0.115(5) 1 d D . P A 3
O24B O 0.2636(13) 0.141(2) 0.6121(16) 0.0801(13) Uani 0.115(5) 1 d D . P A 3
C25B C 0.194(2) 0.3096(15) 0.6110(15) 0.0439(11) Uani 0.115(5) 1 d D . P A 3
C26B C 0.202(5) 0.3914(18) 0.6647(15) 0.0532(14) Uani 0.115(5) 1 d D . P A 3
H26B H 0.209301 0.372914 0.715249 0.064 Uiso 0.115(5) 1 calc R U P A 3
C27B C 0.199(3) 0.5025(18) 0.6425(15) 0.0525(12) Uani 0.115(5) 1 d D . P A 3
H27B H 0.196805 0.558233 0.677027 0.063 Uiso 0.115(5) 1 calc R U P A 3
C28B C 0.200(2) 0.5297(15) 0.5692(16) 0.0463(11) Uani 0.115(5) 1 d D . P A 3
C29B C 0.203(3) 0.4450(18) 0.5188(17) 0.0563(13) Uani 0.115(5) 1 d D . P A 3
H29B H 0.215170 0.459801 0.474001 0.068 Uiso 0.115(5) 1 calc R U P A 3
C30B C 0.188(3) 0.3383(18) 0.5360(14) 0.0528(12) Uani 0.115(5) 1 d D . P A 3
H30B H 0.174161 0.286910 0.498410 0.063 Uiso 0.115(5) 1 calc R U P A 3
C31B C 0.1919(17) 0.6457(16) 0.5437(16) 0.0541(12) Uani 0.115(5) 1 d D . P A 3
H31B H 0.186083 0.656895 0.492329 0.065 Uiso 0.115(5) 1 calc R U P A 3
C32B C 0.1920(18) 0.7346(17) 0.5844(16) 0.0611(13) Uani 0.115(5) 1 d D . P A 3
H32B H 0.204695 0.725718 0.635817 0.073 Uiso 0.115(5) 1 calc R U P A 3
C33B C 0.174(3) 0.8482(19) 0.5577(19) 0.0617(14) Uani 0.115(5) 1 d D . P A 3
O34B O 0.161(2) 0.917(2) 0.5979(18) 0.0970(17) Uani 0.115(5) 1 d D . P A 3
O35B O 0.178(2) 0.869(3) 0.4887(17) 0.0862(14) Uani 0.115(5) 1 d D . P A 3
H35B H 0.171340 0.934391 0.479307 0.129 Uiso 0.115(5) 1 calc R U P A 3
O41 O 0.0432(3) 0.1496(5) 0.6494(3) 0.1135(17) Uani 0.9 1 d . . P B 1
H41 H 0.091(5) 0.140(2) 0.669(5) 0.170 Uiso 0.9 1 calc R U P B 1
C42 C 0.0192(5) 0.0520(8) 0.6196(6) 0.153(4) Uani 0.9 1 d . . P B 1
H42A H -0.019426 0.065751 0.587665 0.230 Uiso 0.9 1 calc R U P B 1
H42B H 0.014282 0.002606 0.659240 0.230 Uiso 0.9 1 calc R U P B 1
H42C H 0.045702 0.018863 0.590989 0.230 Uiso 0.9 1 calc R U P B 1
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'
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'
Fe Fe 0.3463 0.8444 '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
N13 Fe1 N13 173.50(17) 2_656 . ?
N13 Fe1 N2 94.07(12) 2_656 . ?
N13 Fe1 N2 81.27(13) . . ?
N13 Fe1 N2 81.27(12) 2_656 2_656 ?
N13 Fe1 N2 94.07(12) . 2_656 ?
N2 Fe1 N2 89.21(18) . 2_656 ?
N13 Fe1 N14 97.33(12) 2_656 2_656 ?
N13 Fe1 N14 87.63(12) . 2_656 ?
N2 Fe1 N14 94.97(13) . 2_656 ?
N2 Fe1 N14 175.69(12) 2_656 2_656 ?
N13 Fe1 N14 87.64(12) 2_656 . ?
N13 Fe1 N14 97.33(12) . . ?
N2 Fe1 N14 175.69(12) . . ?
N2 Fe1 N14 94.97(13) 2_656 . ?
N14 Fe1 N14 80.88(17) 2_656 . ?
C3 N2 C7 117.3(3) . . ?
C3 N2 Fe1 127.3(3) . . ?
C7 N2 Fe1 115.4(2) . . ?
N2 C3 C4 123.0(4) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N2 C7 C6 121.6(4) . . ?
N2 C7 C8 113.4(3) . . ?
C6 C7 C8 124.9(4) . . ?
N13 C8 C9 122.2(4) . . ?
N13 C8 C7 114.1(3) . . ?
C9 C8 C7 123.8(4) . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N13 C12 C11 122.7(4) . . ?
N13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C8 N13 C12 117.3(3) . . ?
C8 N13 Fe1 115.8(2) . . ?
C12 N13 Fe1 126.8(3) . . ?
C19 N14 C15 117.2(3) . . ?
C19 N14 Fe1 126.7(3) . . ?
C15 N14 Fe1 115.8(2) . . ?
N14 C15 C16 122.3(4) . . ?
N14 C15 C15 113.6(2) . 2_656 ?
C16 C15 C15 124.2(3) . 2_656 ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N14 C19 C18 122.9(4) . . ?
N14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O22 S21 O24 111.7(4) . . ?
O22 S21 O23 112.7(4) . . ?
O24 S21 O23 113.2(4) . . ?
O22 S21 C25 105.8(3) . . ?
O24 S21 C25 106.2(2) . . ?
O23 S21 C25 106.6(2) . . ?
C26 C25 C30 120.0(4) . . ?
C26 C25 S21 118.0(3) . . ?
C30 C25 S21 122.0(3) . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 C31 122.7(4) . . ?
C27 C28 C31 118.5(4) . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C28 126.6(4) . . ?
C32 C31 H31 116.7 . . ?
C28 C31 H31 116.7 . . ?
C31 C32 C33 126.7(5) . . ?
C31 C32 H32 116.6 . . ?
C33 C32 H32 116.6 . . ?
O34 C33 O35 124.0(5) . . ?
O34 C33 C32 121.9(5) . . ?
O35 C33 C32 114.1(5) . . ?
C33 O35 H35 109.5 . . ?
O22B S21B O23B 114.9(14) . . ?
O22B S21B O24B 110.8(13) . . ?
O23B S21B O24B 112.8(14) . . ?
O22B S21B C25B 107.8(11) . . ?
O23B S21B C25B 105.2(12) . . ?
O24B S21B C25B 104.5(12) . . ?
C26B C25B C30B 119.8(11) . . ?
C26B C25B S21B 120.2(13) . . ?
C30B C25B S21B 118.7(12) . . ?
C25B C26B C27B 119.1(13) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B H26B 120.4 . . ?
C28B C27B C26B 120.0(14) . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C29B C28B C27B 118.8(11) . . ?
C29B C28B C31B 120.5(14) . . ?
C27B C28B C31B 120.4(13) . . ?
C28B C29B C30B 118.9(16) . . ?
C28B C29B H29B 120.5 . . ?
C30B C29B H29B 120.5 . . ?
C29B C30B C25B 118.3(15) . . ?
C29B C30B H30B 120.8 . . ?
C25B C30B H30B 120.8 . . ?
C32B C31B C28B 127.9(16) . . ?
C32B C31B H31B 116.0 . . ?
C28B C31B H31B 116.0 . . ?
C31B C32B C33B 127.2(18) . . ?
C31B C32B H32B 116.4 . . ?
C33B C32B H32B 116.4 . . ?
O34B C33B O35B 122.7(16) . . ?
O34B C33B C32B 122.2(16) . . ?
O35B C33B C32B 114.9(14) . . ?
C33B O35B H35B 109.5 . . ?
C42 O41 H41 109.5 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Fe1 N13 1.970(3) 2_656 ?
Fe1 N13 1.970(3) . ?
Fe1 N2 1.972(3) . ?
Fe1 N2 1.972(3) 2_656 ?
Fe1 N14 1.973(3) 2_656 ?
Fe1 N14 1.973(3) . ?
N2 C3 1.352(5) . ?
N2 C7 1.363(5) . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(6) . ?
C8 N13 1.344(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.367(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 N13 1.350(5) . ?
C12 H12 0.9300 . ?
N14 C19 1.347(5) . ?
N14 C15 1.357(5) . ?
C15 C16 1.387(6) . ?
C15 C15 1.470(8) 2_656 ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
S21 O22 1.433(5) . ?
S21 O24 1.450(5) . ?
S21 O23 1.438(5) . ?
S21 C25 1.776(4) . ?
C25 C26 1.379(6) . ?
C25 C30 1.382(6) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(6) . ?
C28 C31 1.477(6) . ?
C29 C30 1.383(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.303(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.481(7) . ?
C32 H32 0.9300 . ?
C33 O34 1.191(7) . ?
C33 O35 1.308(7) . ?
O35 H35 0.8200 . ?
S21B O22B 1.427(10) . ?
S21B O23B 1.441(10) . ?
S21B O24B 1.452(11) . ?
S21B C25B 1.777(9) . ?
C25B C26B 1.376(10) . ?
C25B C30B 1.389(10) . ?
C26B C27B 1.395(11) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.379(11) . ?
C27B H27B 0.9300 . ?
C28B C29B 1.386(11) . ?
C28B C31B 1.471(11) . ?
C29B C30B 1.381(12) . ?
C29B H29B 0.9300 . ?
C30B H30B 0.9300 . ?
C31B C32B 1.301(11) . ?
C31B H31B 0.9300 . ?
C32B C33B 1.479(12) . ?
C32B H32B 0.9300 . ?
C33B O34B 1.187(11) . ?
C33B O35B 1.306(12) . ?
O35B H35B 0.8200 . ?
O41 C42 1.360(10) . ?
O41 H41 1.08(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
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
C7 N2 C3 C4 -1.3(6) . . . . ?
Fe1 N2 C3 C4 176.4(4) . . . . ?
N2 C3 C4 C5 1.2(8) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
C3 N2 C7 C6 1.0(6) . . . . ?
Fe1 N2 C7 C6 -177.0(3) . . . . ?
C3 N2 C7 C8 178.7(3) . . . . ?
Fe1 N2 C7 C8 0.8(4) . . . . ?
C5 C6 C7 N2 -0.6(7) . . . . ?
C5 C6 C7 C8 -178.0(4) . . . . ?
N2 C7 C8 N13 -0.9(5) . . . . ?
C6 C7 C8 N13 176.8(4) . . . . ?
N2 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C8 C9 -2.0(7) . . . . ?
N13 C8 C9 C10 -1.1(7) . . . . ?
C7 C8 C9 C10 177.6(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 N13 -1.5(7) . . . . ?
C9 C8 N13 C12 0.8(6) . . . . ?
C7 C8 N13 C12 -178.0(3) . . . . ?
C9 C8 N13 Fe1 179.4(3) . . . . ?
C7 C8 N13 Fe1 0.6(4) . . . . ?
C11 C12 N13 C8 0.5(6) . . . . ?
C11 C12 N13 Fe1 -177.9(3) . . . . ?
C19 N14 C15 C16 0.8(5) . . . . ?
Fe1 N14 C15 C16 -173.4(3) . . . . ?
C19 N14 C15 C15 -180.0(4) . . . 2_656 ?
Fe1 N14 C15 C15 5.8(5) . . . 2_656 ?
N14 C15 C16 C17 -0.5(6) . . . . ?
C15 C15 C16 C17 -179.6(4) 2_656 . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C15 N14 C19 C18 -0.4(5) . . . . ?
Fe1 N14 C19 C18 173.1(3) . . . . ?
C17 C18 C19 N14 -0.2(6) . . . . ?
O22 S21 C25 C26 -85.3(8) . . . . ?
O24 S21 C25 C26 156.0(7) . . . . ?
O23 S21 C25 C26 35.0(7) . . . . ?
O22 S21 C25 C30 93.4(6) . . . . ?
O24 S21 C25 C30 -25.4(6) . . . . ?
O23 S21 C25 C30 -146.4(6) . . . . ?
C30 C25 C26 C27 0.3(13) . . . . ?
S21 C25 C26 C27 179.0(7) . . . . ?
C25 C26 C27 C28 1.9(13) . . . . ?
C26 C27 C28 C29 -2.3(10) . . . . ?
C26 C27 C28 C31 175.2(7) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C31 C28 C29 C30 -176.7(6) . . . . ?
C26 C25 C30 C29 -1.9(10) . . . . ?
S21 C25 C30 C29 179.5(5) . . . . ?
C28 C29 C30 C25 1.4(9) . . . . ?
C29 C28 C31 C32 12.3(9) . . . . ?
C27 C28 C31 C32 -165.1(6) . . . . ?
C28 C31 C32 C33 173.7(5) . . . . ?
C31 C32 C33 O34 -174.1(6) . . . . ?
C31 C32 C33 O35 8.7(9) . . . . ?
O22B S21B C25B C26B 9(6) . . . . ?
O23B S21B C25B C26B 132(6) . . . . ?
O24B S21B C25B C26B -109(6) . . . . ?
O22B S21B C25B C30B 176(4) . . . . ?
O23B S21B C25B C30B -61(4) . . . . ?
O24B S21B C25B C30B 58(4) . . . . ?
C30B C25B C26B C27B 5(11) . . . . ?
S21B C25B C26B C27B 171(6) . . . . ?
C25B C26B C27B C28B -12(12) . . . . ?
C26B C27B C28B C29B 0(9) . . . . ?
C26B C27B C28B C31B 175(6) . . . . ?
C27B C28B C29B C30B 19(7) . . . . ?
C31B C28B C29B C30B -156(5) . . . . ?
C28B C29B C30B C25B -26(7) . . . . ?
C26B C25B C30B C29B 14(8) . . . . ?
S21B C25B C30B C29B -152(4) . . . . ?
C29B C28B C31B C32B -175(5) . . . . ?
C27B C28B C31B C32B 10(7) . . . . ?
C28B C31B C32B C33B -169(5) . . . . ?
C31B C32B C33B O34B 161(6) . . . . ?
C31B C32B C33B O35B -24(8) . . . . ?
