#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:26:52 +0100 (jue 07 de nov de 2019) $
#$Revision: 223787 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/99/7049985.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_7049985
loop_
_publ_author_name
'Shen, Fu-Xing'
'Pi, Qian'
'Shi, Le'
'Shao, Dong'
'Li, Hong-Qing'
'Sun, Yu-Chen'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin crossover in hydrogen-bonded frameworks of FeII complexes
 with organodisulfonate anions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8815
_journal_page_last               8825
_journal_paper_doi               10.1039/c9dt01326a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C30 H33 Fe N9 O10 S2'
_chemical_formula_weight         799.62
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.854(2)
_cell_angle_beta                 92.541(2)
_cell_angle_gamma                93.254(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2373(7)
_cell_length_b                   10.3544(7)
_cell_length_c                   16.2287(11)
_cell_measurement_reflns_used    8196
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.59
_cell_volume                     1664.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13419
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+1.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6299
_reflns_number_total             7538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01326a2.cif
_cod_data_source_block           4-123K
_cod_depositor_comments
'Adding full bibliography for 7049980--7049987.cif.'
_cod_database_code               7049985
_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.
;
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.854
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 0.37843(4) 0.68817(4) 0.24666(2) 0.02101(13) Uani 1 1 d . .
C1 C 0.5093(3) 0.5195(3) 0.3436(2) 0.0299(6) Uani 1 1 d . .
H1A H 0.594423 0.488315 0.359224 0.036 Uiso 1 1 calc R U
H1B H 0.439717 0.449683 0.344770 0.036 Uiso 1 1 calc R U
C2 C 0.4837(3) 0.6474(3) 0.40635(19) 0.0281(6) Uani 1 1 d . .
C3 C 0.5205(4) 0.6784(4) 0.4923(2) 0.0399(8) Uani 1 1 d . .
H3A H 0.573716 0.622473 0.515866 0.048 Uiso 1 1 calc R U
C4 C 0.4766(4) 0.7947(4) 0.5431(2) 0.0514(11) Uani 1 1 d . .
H4A H 0.499444 0.818314 0.602456 0.062 Uiso 1 1 calc R U
C5 C 0.4010(4) 0.8751(4) 0.5080(3) 0.0512(11) Uani 1 1 d . .
H5A H 0.370124 0.953573 0.542628 0.061 Uiso 1 1 calc R U
C6 C 0.3702(3) 0.8398(3) 0.4210(2) 0.0399(8) Uani 1 1 d . .
C7 C 0.2882(5) 0.9166(4) 0.3726(4) 0.0689(14) Uani 1 1 d . .
H7A H 0.202669 0.929148 0.398592 0.083 Uiso 1 1 calc R U
H7B H 0.332599 1.005996 0.378184 0.083 Uiso 1 1 calc R U
C8 C 0.5646(3) 0.7565(3) 0.1269(2) 0.0317(7) Uani 1 1 d . .
H8A H 0.636574 0.696715 0.127430 0.038 Uiso 1 1 calc R U
H8B H 0.595781 0.829341 0.101200 0.038 Uiso 1 1 calc R U
C9 C 0.4475(3) 0.6794(3) 0.07455(19) 0.0274(6) Uani 1 1 d . .
C10 C 0.4367(4) 0.6443(3) -0.0136(2) 0.0350(7) Uani 1 1 d . .
H10A H 0.504549 0.669660 -0.045838 0.042 Uiso 1 1 calc R U
C11 C 0.3245(4) 0.5714(3) -0.0534(2) 0.0392(8) Uani 1 1 d . .
H11A H 0.313746 0.548240 -0.113669 0.047 Uiso 1 1 calc R U
C12 C 0.2275(4) 0.5317(3) -0.0059(2) 0.0373(7) Uani 1 1 d . .
H12A H 0.150657 0.480569 -0.033006 0.045 Uiso 1 1 calc R U
C13 C 0.2451(3) 0.5683(3) 0.0819(2) 0.0329(7) Uani 1 1 d . .
C14 C 0.1488(4) 0.5347(4) 0.1425(2) 0.0441(9) Uani 1 1 d . .
H14A H 0.076610 0.595348 0.147104 0.053 Uiso 1 1 calc R U
H14B H 0.110546 0.442243 0.120253 0.053 Uiso 1 1 calc R U
C15 C 0.1231(3) 0.2819(4) 0.5876(2) 0.0355(7) Uani 1 1 d . .
C16 C 0.1509(3) 0.4087(4) 0.5776(2) 0.0395(8) Uani 1 1 d . .
H16A H 0.174868 0.480516 0.625522 0.047 Uiso 1 1 calc R U
C17 C 0.1432(3) 0.4296(4) 0.4962(2) 0.0392(8) Uani 1 1 d . .
C18 C 0.1093(4) 0.3292(4) 0.4251(2) 0.0421(8) Uani 1 1 d . .
H18A H 0.107253 0.345607 0.369978 0.051 Uiso 1 1 calc R U
C19 C 0.0786(4) 0.2041(4) 0.4365(2) 0.0409(8) Uani 1 1 d . .
H19A H 0.054758 0.133399 0.387955 0.049 Uiso 1 1 calc R U
C20 C 0.0811(3) 0.1766(4) 0.5171(2) 0.0359(7) Uani 1 1 d . .
C21 C 0.0417(3) 0.0428(4) 0.5270(2) 0.0380(7) Uani 1 1 d . .
H21A H 0.077875 0.016180 0.574787 0.046 Uiso 1 1 calc R U
C22 C 0.2639(3) 0.0488(3) 0.11734(17) 0.0230(5) Uani 1 1 d . .
C23 C 0.1347(3) 0.0099(3) 0.12736(19) 0.0275(6) Uani 1 1 d . .
H23A H 0.092006 0.050518 0.176820 0.033 Uiso 1 1 calc R U
C24 C 0.0694(3) -0.0890(3) 0.0640(2) 0.0286(6) Uani 1 1 d . .
C25 C 0.1260(3) -0.1469(3) -0.0104(2) 0.0295(6) Uani 1 1 d . .
H25A H 0.078619 -0.213318 -0.053654 0.035 Uiso 1 1 calc R U
C26 C 0.2537(3) -0.1051(3) -0.01985(18) 0.0265(6) Uani 1 1 d . .
H26A H 0.292902 -0.142743 -0.071318 0.032 Uiso 1 1 calc R U
C27 C 0.3280(3) -0.0096(2) 0.04317(17) 0.0219(5) Uani 1 1 d . .
C28 C 0.4661(3) 0.0266(3) 0.03335(17) 0.0234(6) Uani 1 1 d . .
H28A H 0.510646 0.093093 0.077934 0.028 Uiso 1 1 calc R U
C29 C 0.7544(7) 0.1574(7) 0.2663(4) 0.118(3) Uani 1 1 d . .
H29A H 0.667902 0.190616 0.258910 0.177 Uiso 1 1 calc R U
H29B H 0.771189 0.155588 0.325876 0.177 Uiso 1 1 calc R U
H29C H 0.756615 0.067159 0.230050 0.177 Uiso 1 1 calc R U
C30 C 0.8535(7) 0.2442(7) 0.2427(4) 0.0894(19) Uani 1 1 d . .
O1 O 0.2021(3) 0.3783(3) 0.74572(16) 0.0527(7) Uani 1 1 d . .
O2 O 0.0080(2) 0.2265(3) 0.71476(16) 0.0546(8) Uani 1 1 d . .
O3 O 0.2223(3) 0.1443(3) 0.68505(16) 0.0510(7) Uani 1 1 d . .
O4 O 0.2512(3) 0.2136(3) 0.26415(19) 0.0646(8) Uani 1 1 d . U
O6 O 0.3999(4) 0.2755(2) 0.16875(15) 0.0558(8) Uani 1 1 d . .
O5 O 0.4463(3) 0.1000(2) 0.23593(17) 0.0474(7) Uani 1 1 d . .
O7 O 0.1672(3) 0.5839(3) 0.4152(2) 0.0630(8) Uani 1 1 d . .
O8 O 0.2041(4) 0.6536(3) 0.5510(2) 0.0707(10) Uani 1 1 d . .
O9 O -0.1198(3) -0.0732(3) 0.13745(19) 0.0541(7) Uani 1 1 d . .
O10 O -0.1214(3) -0.2239(3) 0.0202(2) 0.0624(9) Uani 1 1 d . .
N1 N 0.5115(3) 0.5428(2) 0.25718(15) 0.0270(5) Uani 1 1 d . .
H1C H 0.488215 0.465479 0.217686 0.032 Uiso 1 1 calc R U
H1D H 0.593781 0.571693 0.247638 0.032 Uiso 1 1 calc R U
N2 N 0.4137(2) 0.7286(2) 0.37215(17) 0.0292(5) Uani 1 1 d . .
N3 N 0.2655(3) 0.8518(4) 0.2836(3) 0.0540(10) Uani 1 1 d . .
H3B H 0.284689 0.911607 0.252232 0.065 Uiso 1 1 calc R U
H3C H 0.179117 0.824118 0.272728 0.065 Uiso 1 1 calc R U
N4 N 0.5289(2) 0.8133(2) 0.21530(18) 0.0299(5) Uani 1 1 d . .
H4B H 0.500873 0.896435 0.219869 0.036 Uiso 1 1 calc R U
H4C H 0.600267 0.819915 0.251900 0.036 Uiso 1 1 calc R U
N5 N 0.3532(2) 0.6419(2) 0.12044(15) 0.0263(5) Uani 1 1 d . .
N6 N 0.2144(3) 0.5481(3) 0.22776(18) 0.0409(7) Uani 1 1 d . .
H6A H 0.240867 0.467554 0.232297 0.049 Uiso 1 1 calc R U
H6B H 0.156802 0.575372 0.268509 0.049 Uiso 1 1 calc R U
N7 N 0.1745(3) 0.5647(4) 0.4868(2) 0.0493(8) Uani 1 1 d . .
N8 N -0.0670(3) -0.1326(3) 0.0751(2) 0.0381(6) Uani 1 1 d . .
N9 N 0.9301(6) 0.3268(7) 0.2173(4) 0.119(3) Uani 1 1 d . .
S1 S 0.13957(8) 0.25550(10) 0.69275(5) 0.0405(2) Uani 1 1 d . .
S2 S 0.34732(8) 0.17039(7) 0.20399(4) 0.02667(18) Uani 1 1 d . .
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
N2 Fe1 N5 176.51(11) .
N2 Fe1 N3 80.10(13) .
N5 Fe1 N3 103.16(13) .
N2 Fe1 N4 99.77(10) .
N5 Fe1 N4 79.09(10) .
N3 Fe1 N4 90.01(11) .
N2 Fe1 N6 101.96(10) .
N5 Fe1 N6 79.23(10) .
N3 Fe1 N6 93.51(12) .
N4 Fe1 N6 158.27(11) .
N2 Fe1 N1 79.08(10) .
N5 Fe1 N1 97.62(10) .
N3 Fe1 N1 159.09(13) .
N4 Fe1 N1 91.59(10) .
N6 Fe1 N1 92.68(11) .
N1 C1 C2 109.5(2) .
N1 C1 H1A 109.8 .
C2 C1 H1A 109.8 .
N1 C1 H1B 109.8 .
C2 C1 H1B 109.8 .
H1A C1 H1B 108.2 .
N2 C2 C3 121.4(3) .
N2 C2 C1 113.3(3) .
C3 C2 C1 125.2(3) .
C2 C3 C4 117.7(4) .
C2 C3 H3A 121.1 .
C4 C3 H3A 121.1 .
C5 C4 C3 120.5(4) .
C5 C4 H4A 119.8 .
C3 C4 H4A 119.8 .
C4 C5 C6 118.9(3) .
C4 C5 H5A 120.6 .
C6 C5 H5A 120.6 .
N2 C6 C5 120.5(4) .
N2 C6 C7 114.0(4) .
C5 C6 C7 125.5(3) .
N3 C7 C6 113.3(3) .
N3 C7 H7A 108.9 .
C6 C7 H7A 108.9 .
N3 C7 H7B 108.9 .
C6 C7 H7B 108.9 .
H7A C7 H7B 107.7 .
N4 C8 C9 110.1(2) .
N4 C8 H8A 109.6 .
C9 C8 H8A 109.6 .
N4 C8 H8B 109.6 .
C9 C8 H8B 109.6 .
H8A C8 H8B 108.1 .
N5 C9 C10 121.3(3) .
N5 C9 C8 114.3(3) .
C10 C9 C8 124.4(3) .
C11 C10 C9 118.2(3) .
C11 C10 H10A 120.9 .
C9 C10 H10A 120.9 .
C10 C11 C12 120.5(3) .
C10 C11 H11A 119.7 .
C12 C11 H11A 119.7 .
C13 C12 C11 118.5(3) .
C13 C12 H12A 120.8 .
C11 C12 H12A 120.8 .
N5 C13 C12 120.9(3) .
N5 C13 C14 114.0(3) .
C12 C13 C14 125.1(3) .
N6 C14 C13 110.6(3) .
N6 C14 H14A 109.5 .
C13 C14 H14A 109.5 .
N6 C14 H14B 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 108.1 .
C16 C15 C20 120.7(3) .
C16 C15 S1 118.1(3) .
C20 C15 S1 121.2(3) .
C15 C16 C17 118.7(3) .
C15 C16 H16A 120.7 .
C17 C16 H16A 120.7 .
C18 C17 C16 122.8(4) .
C18 C17 N7 119.3(3) .
C16 C17 N7 117.9(3) .
C17 C18 C19 117.7(3) .
C17 C18 H18A 121.2 .
C19 C18 H18A 121.2 .
C18 C19 C20 122.5(3) .
C18 C19 H19A 118.8 .
C20 C19 H19A 118.8 .
C19 C20 C15 117.5(3) .
C19 C20 C21 120.9(3) .
C15 C20 C21 121.6(3) .
C21 C21 C20 123.6(4) 2_556
C21 C21 H21A 118.2 2_556
C20 C21 H21A 118.2 .
C23 C22 C27 121.1(3) .
C23 C22 S2 117.0(2) .
C27 C22 S2 121.8(2) .
C24 C23 C22 118.8(3) .
C24 C23 H23A 120.6 .
C22 C23 H23A 120.6 .
C23 C24 C25 122.5(3) .
C23 C24 N8 119.0(3) .
C25 C24 N8 118.6(3) .
C26 C25 C24 117.9(3) .
C26 C25 H25A 121.1 .
C24 C25 H25A 121.1 .
C25 C26 C27 122.9(3) .
C25 C26 H26A 118.6 .
C27 C26 H26A 118.6 .
C26 C27 C22 116.8(2) .
C26 C27 C28 121.5(2) .
C22 C27 C28 121.6(2) .
C28 C28 C27 125.1(3) 2_655
C28 C28 H28A 117.4 2_655
C27 C28 H28A 117.4 .
C30 C29 H29A 109.5 .
C30 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C30 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N9 C30 C29 173.1(8) .
C1 N1 Fe1 108.99(17) .
C1 N1 H1C 109.9 .
Fe1 N1 H1C 109.9 .
C1 N1 H1D 109.9 .
Fe1 N1 H1D 109.9 .
H1C N1 H1D 108.3 .
C2 N2 C6 120.9(3) .
C2 N2 Fe1 119.72(19) .
C6 N2 Fe1 119.3(3) .
C7 N3 Fe1 112.3(3) .
C7 N3 H3B 109.1 .
Fe1 N3 H3B 109.1 .
C7 N3 H3C 109.1 .
Fe1 N3 H3C 109.1 .
H3B N3 H3C 107.9 .
C8 N4 Fe1 109.26(17) .
C8 N4 H4B 109.8 .
Fe1 N4 H4B 109.8 .
C8 N4 H4C 109.8 .
Fe1 N4 H4C 109.8 .
H4B N4 H4C 108.3 .
C9 N5 C13 120.7(3) .
C9 N5 Fe1 119.3(2) .
C13 N5 Fe1 119.95(19) .
C14 N6 Fe1 110.14(19) .
C14 N6 H6A 109.6 .
Fe1 N6 H6A 109.6 .
C14 N6 H6B 109.6 .
Fe1 N6 H6B 109.6 .
H6A N6 H6B 108.1 .
O7 N7 O8 123.3(4) .
O7 N7 C17 118.2(3) .
O8 N7 C17 118.5(3) .
O9 N8 O10 123.8(3) .
O9 N8 C24 118.1(3) .
O10 N8 C24 118.1(3) .
O2 S1 O1 113.54(17) .
O2 S1 O3 113.73(19) .
O1 S1 O3 112.42(18) .
O2 S1 C15 105.52(16) .
O1 S1 C15 105.79(17) .
O3 S1 C15 104.85(16) .
O5 S2 O4 112.7(2) .
O5 S2 O6 113.12(19) .
O4 S2 O6 112.8(2) .
O5 S2 C22 104.60(13) .
O4 S2 C22 106.40(16) .
O6 S2 C22 106.44(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.990(3) .
Fe1 N5 1.990(2) .
Fe1 N3 2.089(3) .
Fe1 N4 2.114(2) .
Fe1 N6 2.117(3) .
Fe1 N1 2.118(3) .
C1 N1 1.479(4) .
C1 C2 1.509(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.336(4) .
C2 C3 1.383(4) .
C3 C4 1.397(5) .
C3 H3A 0.9500 .
C4 C5 1.370(7) .
C4 H4A 0.9500 .
C5 C6 1.388(6) .
C5 H5A 0.9500 .
C6 N2 1.343(4) .
C6 C7 1.507(7) .
C7 N3 1.442(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N4 1.485(4) .
C8 C9 1.507(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N5 1.341(4) .
C9 C10 1.388(4) .
C10 C11 1.381(5) .
C10 H10A 0.9500 .
C11 C12 1.386(5) .
C11 H11A 0.9500 .
C12 C13 1.385(5) .
C12 H12A 0.9500 .
C13 N5 1.346(4) .
C13 C14 1.507(5) .
C14 N6 1.483(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.376(5) .
C15 C20 1.410(5) .
C15 S1 1.794(3) .
C16 C17 1.390(5) .
C16 H16A 0.9500 .
C17 C18 1.371(5) .
C17 N7 1.462(5) .
C18 C19 1.373(5) .
C18 H18A 0.9500 .
C19 C20 1.402(5) .
C19 H19A 0.9500 .
C20 C21 1.469(5) .
C21 C21 1.327(7) 2_556
C21 H21A 0.9500 .
C22 C23 1.389(4) .
C22 C27 1.418(3) .
C22 S2 1.793(3) .
C23 C24 1.382(4) .
C23 H23A 0.9500 .
C24 C25 1.382(4) .
C24 N8 1.474(4) .
C25 C26 1.380(4) .
C25 H25A 0.9500 .
C26 C27 1.401(4) .
C26 H26A 0.9500 .
C27 C28 1.467(4) .
C28 C28 1.335(5) 2_655
C28 H28A 0.9500 .
C29 C30 1.443(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N9 1.279(9) .
O1 S1 1.449(3) .
O2 S1 1.442(2) .
O3 S1 1.453(3) .
O4 S2 1.431(3) .
O6 S2 1.436(2) .
O5 S2 1.429(3) .
O7 N7 1.225(5) .
O8 N7 1.227(5) .
O9 N8 1.217(4) .
O10 N8 1.221(4) .
N1 H1C 0.9100 .
N1 H1D 0.9100 .
N3 H3B 0.9100 .
N3 H3C 0.9100 .
N4 H4B 0.9100 .
N4 H4C 0.9100 .
N6 H6A 0.9100 .
N6 H6B 0.9100 .
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_4
N1 C1 C2 N2 28.4(3) .
N1 C1 C2 C3 -155.2(3) .
N2 C2 C3 C4 3.0(4) .
C1 C2 C3 C4 -173.1(3) .
C2 C3 C4 C5 -0.6(5) .
C3 C4 C5 C6 -0.9(5) .
C4 C5 C6 N2 0.2(5) .
C4 C5 C6 C7 179.8(4) .
N2 C6 C7 N3 3.4(5) .
C5 C6 C7 N3 -176.2(3) .
N4 C8 C9 N5 -20.0(3) .
N4 C8 C9 C10 162.2(3) .
N5 C9 C10 C11 1.2(4) .
C8 C9 C10 C11 178.9(3) .
C9 C10 C11 C12 -1.7(5) .
C10 C11 C12 C13 0.8(5) .
C11 C12 C13 N5 0.7(5) .
C11 C12 C13 C14 179.2(3) .
N5 C13 C14 N6 -20.3(4) .
C12 C13 C14 N6 161.1(3) .
C20 C15 C16 C17 -3.2(5) .
S1 C15 C16 C17 177.7(2) .
C15 C16 C17 C18 -0.2(5) .
C15 C16 C17 N7 -179.3(3) .
C16 C17 C18 C19 1.9(5) .
N7 C17 C18 C19 -179.0(3) .
C17 C18 C19 C20 -0.2(5) .
C18 C19 C20 C15 -3.0(5) .
C18 C19 C20 C21 177.1(3) .
C16 C15 C20 C19 4.7(5) .
S1 C15 C20 C19 -176.2(2) .
C16 C15 C20 C21 -175.4(3) .
S1 C15 C20 C21 3.7(4) .
C19 C20 C21 C21 -26.6(6) 2_556
C15 C20 C21 C21 153.6(4) 2_556
C27 C22 C23 C24 1.0(4) .
S2 C22 C23 C24 -176.4(2) .
C22 C23 C24 C25 -2.7(4) .
C22 C23 C24 N8 178.8(3) .
C23 C24 C25 C26 1.5(5) .
N8 C24 C25 C26 180.0(3) .
C24 C25 C26 C27 1.5(4) .
C25 C26 C27 C22 -2.9(4) .
C25 C26 C27 C28 176.1(3) .
C23 C22 C27 C26 1.7(4) .
S2 C22 C27 C26 179.0(2) .
C23 C22 C27 C28 -177.4(3) .
S2 C22 C27 C28 -0.1(4) .
C26 C27 C28 C28 -1.0(5) 2_655
C22 C27 C28 C28 178.0(4) 2_655
C2 C1 N1 Fe1 -32.8(3) .
C3 C2 N2 C6 -3.7(4) .
C1 C2 N2 C6 172.8(3) .
C3 C2 N2 Fe1 174.0(2) .
C1 C2 N2 Fe1 -9.5(3) .
C5 C6 N2 C2 2.1(4) .
C7 C6 N2 C2 -177.6(3) .
C5 C6 N2 Fe1 -175.6(2) .
C7 C6 N2 Fe1 4.7(4) .
C6 C7 N3 Fe1 -9.2(4) .
C9 C8 N4 Fe1 29.6(3) .
C10 C9 N5 C13 0.3(4) .
C8 C9 N5 C13 -177.6(3) .
C10 C9 N5 Fe1 177.1(2) .
C8 C9 N5 Fe1 -0.8(3) .
C12 C13 N5 C9 -1.3(5) .
C14 C13 N5 C9 -180.0(3) .
C12 C13 N5 Fe1 -178.1(2) .
C14 C13 N5 Fe1 3.3(4) .
C13 C14 N6 Fe1 26.7(3) .
C18 C17 N7 O7 1.3(5) .
C16 C17 N7 O7 -179.6(3) .
C18 C17 N7 O8 179.8(3) .
C16 C17 N7 O8 -1.1(5) .
C23 C24 N8 O9 4.8(4) .
C25 C24 N8 O9 -173.8(3) .
C23 C24 N8 O10 -177.0(3) .
C25 C24 N8 O10 4.4(4) .
C16 C15 S1 O2 111.5(3) .
C20 C15 S1 O2 -67.6(3) .
C16 C15 S1 O1 -9.1(3) .
C20 C15 S1 O1 171.8(3) .
C16 C15 S1 O3 -128.1(3) .
C20 C15 S1 O3 52.8(3) .
C23 C22 S2 O5 112.9(2) .
C27 C22 S2 O5 -64.5(3) .
C23 C22 S2 O4 -6.6(3) .
C27 C22 S2 O4 176.0(3) .
C23 C22 S2 O6 -127.2(3) .
C27 C22 S2 O6 55.4(3) .
