#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:35:54 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703067.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_7703067
loop_
_publ_author_name
'Li, Na'
'Xue, Jin-Peng'
'Liu, Jing-Lin'
'Wang, Yao-Yao'
'Yao, Zi-Shuo'
'Tao, Jun'
_publ_section_title
;
 Switchable on-off spin-crossover properties of iron(ii) compounds by
 trimming intermolecular hydrogen bonds.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              998
_journal_page_last               1001
_journal_paper_doi               10.1039/c9dt04685b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C56 H32 Fe N10 S2, 3(C H4 O)'
_chemical_formula_sum            'C59 H44 Fe N10 O3 S2'
_chemical_formula_weight         1061.01
_chemical_name_systematic        C59H44FeN10O3S2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1381(13)
_cell_length_b                   24.950(3)
_cell_length_c                   16.8691(16)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9990
_cell_measurement_theta_min      3.8240
_cell_volume                     5108.7(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -18.00   0.50  160.00    --    0.10  -6.00 117.00   52
  2  ω     10.00  35.00   0.50  160.00    --    0.10   6.00 -66.00   50
  3  ω    -46.00 -19.00   0.50  160.00    --    0.10 -82.00-180.00   54
  4  ω    -65.00   7.00   0.50  160.00    --    0.10 -38.00 -30.00  144
  5  ω    -62.00  19.00   0.50  160.00    --    0.10 -82.00 -60.00  162
  6  ω      4.00  29.00   0.50  160.00    --    0.10  57.00   0.00   50
  7  ω    -41.00 -16.00   0.50  160.00    --    0.10 -82.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426747000
_diffrn_orient_matrix_UB_12      -0.0023789000
_diffrn_orient_matrix_UB_13      0.0285071000
_diffrn_orient_matrix_UB_21      -0.0398548000
_diffrn_orient_matrix_UB_22      -0.0015048000
_diffrn_orient_matrix_UB_23      0.0306379000
_diffrn_orient_matrix_UB_31      -0.0014646000
_diffrn_orient_matrix_UB_32      -0.0283050000
_diffrn_orient_matrix_UB_33      -0.0040450000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1737
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32666
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         3.660
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_preparation       '1 absorbed methnol molecules.'
_exptl_crystal_recrystallization_method 'Reddish black crystals'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.2312
_refine_ls_R_factor_gt           0.1429
_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)+61.8028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.3116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2609
_reflns_number_total             4494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04685b2.cif
_cod_data_source_block           NewMeOH@293K
_cod_depositor_comments
'Adding full bibliography for 7703063--7703069.cif.'
_cod_original_cell_volume        5108.7(9)
_cod_database_code               7703067
_shelx_shelxl_version_number     2016/6
_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_max   0.918
_shelx_estimated_absorpt_t_min   0.881
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) O2(0.5) H2A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_olex2_exptl_crystal_mounting_method 'coordinate bond'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.573
_oxdiff_exptl_absorpt_empirical_full_min 0.641
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.750000 0.750000 0.52530(16) 0.0602(7) Uani 1 2 d S T P . .
S1 S 0.5215(4) 0.67898(19) 0.3211(3) 0.1149(16) Uani 1 1 d . . . . .
O1 O 1.1232(6) 0.4790(3) 0.6363(5) 0.065(2) Uani 1 1 d . . . . .
H1 H 1.083403 0.496995 0.665186 0.098 Uiso 1 1 calc GR . . . .
N1 N 0.6607(10) 0.7089(4) 0.4420(7) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.6895(6) 0.7020(3) 0.6225(5) 0.0409(19) Uani 1 1 d . . . . .
N3 N 0.8764(7) 0.6914(3) 0.5403(5) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.9659(7) 0.5366(3) 0.7104(5) 0.053(2) Uani 1 1 d . . . . .
N5 N 0.8093(7) 0.5447(3) 0.7778(5) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.758637 0.538140 0.812113 0.057 Uiso 1 1 calc R . . . .
C1 C 0.6025(11) 0.6966(5) 0.3923(9) 0.068(4) Uani 1 1 d . . . . .
C2 C 0.6008(8) 0.7097(4) 0.6648(7) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.554634 0.737763 0.650292 0.065 Uiso 1 1 calc R . . . .
C3 C 0.5695(9) 0.6783(4) 0.7312(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.507277 0.686338 0.761072 0.065 Uiso 1 1 calc R . . . .
C4 C 0.6362(8) 0.6352(4) 0.7491(6) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.617427 0.612540 0.790713 0.064 Uiso 1 1 calc R . . . .
C5 C 0.7323(7) 0.6252(3) 0.7051(5) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.7553(8) 0.6596(3) 0.6420(5) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.8071(8) 0.5835(4) 0.7201(6) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.9041(8) 0.5780(4) 0.6794(6) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.9336(7) 0.6141(4) 0.6162(6) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.8561(8) 0.6545(4) 0.5972(6) 0.040(2) Uani 1 1 d . . . . .
C11 C 1.0331(10) 0.6133(4) 0.5746(7) 0.061(3) Uani 1 1 d . . . . .
H11 H 1.085845 0.587227 0.585338 0.073 Uiso 1 1 calc R . . . .
C12 C 1.0517(10) 0.6515(5) 0.5176(7) 0.066(3) Uani 1 1 d . . . . .
H12 H 1.118117 0.652077 0.490105 0.079 Uiso 1 1 calc R . . . .
C13 C 0.9709(11) 0.6891(4) 0.5015(6) 0.063(3) Uani 1 1 d . . . . .
H13 H 0.983757 0.713945 0.461433 0.076 Uiso 1 1 calc R . . . .
C14 C 0.8444(13) 0.3404(5) 0.8927(10) 0.089(5) Uani 1 1 d . . . . .
H14 H 0.860814 0.314844 0.931100 0.107 Uiso 1 1 calc R . . . .
C15 C 0.7617(15) 0.3311(5) 0.8410(12) 0.107(6) Uani 1 1 d . . . . .
H15 H 0.721078 0.299631 0.844655 0.129 Uiso 1 1 calc R . . . .
C16 C 0.7365(12) 0.3686(5) 0.7820(10) 0.092(5) Uani 1 1 d . . . . .
H16 H 0.681113 0.361158 0.745490 0.111 Uiso 1 1 calc R . . . .
C17 C 0.7924(9) 0.4159(4) 0.7775(8) 0.067(3) Uani 1 1 d . . . . .
H17 H 0.772952 0.440650 0.738779 0.081 Uiso 1 1 calc R . . . .
C18 C 0.8788(8) 0.4281(4) 0.8302(7) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.9074(10) 0.3889(4) 0.8892(8) 0.062(3) Uani 1 1 d . . . . .
C20 C 0.9956(11) 0.3983(5) 0.9382(7) 0.070(4) Uani 1 1 d . . . . .
H20 H 1.014105 0.372683 0.975934 0.084 Uiso 1 1 calc R . . . .
C21 C 1.0581(10) 0.4450(5) 0.9333(7) 0.061(3) Uani 1 1 d . . . . .
C22 C 1.0308(8) 0.4853(4) 0.8768(6) 0.048(3) Uani 1 1 d . . . . .
C23 C 0.9395(8) 0.4759(4) 0.8260(6) 0.045(2) Uani 1 1 d . . . . .
C24 C 1.1497(12) 0.4544(7) 0.9843(8) 0.083(4) Uani 1 1 d . . . . .
H24 H 1.169991 0.428231 1.020778 0.100 Uiso 1 1 calc R . . . .
C25 C 1.2078(12) 0.5007(8) 0.9806(8) 0.093(5) Uani 1 1 d . . . . .
H25 H 1.266943 0.506314 1.014689 0.111 Uiso 1 1 calc R . . . .
C26 C 1.1782(10) 0.5403(6) 0.9249(7) 0.076(4) Uani 1 1 d . . . . .
H26 H 1.218492 0.571922 0.921981 0.091 Uiso 1 1 calc R . . . .
C27 C 1.0916(9) 0.5327(5) 0.8756(7) 0.064(3) Uani 1 1 d . . . . .
H27 H 1.072210 0.559689 0.840158 0.077 Uiso 1 1 calc R . . . .
C28 C 0.9072(9) 0.5184(4) 0.7701(7) 0.051(3) Uani 1 1 d . . . . .
C29 C 1.0590(13) 0.4505(6) 0.5836(8) 0.093(5) Uani 1 1 d . . . . .
H29A H 1.044149 0.472140 0.537840 0.140 Uiso 1 1 calc GR . . . .
H29B H 0.990831 0.440775 0.608638 0.140 Uiso 1 1 calc GR . . . .
H29C H 1.097438 0.418587 0.567710 0.140 Uiso 1 1 calc GR . . . .
C30 C 1.250000 0.750000 0.373(4) 0.48(9) Uani 1 2 d S T P . .
H30A H 1.228708 0.733982 0.323765 0.721 Uiso 0.5 1 calc GR . . A -1
H30B H 1.299663 0.779184 0.363263 0.721 Uiso 0.5 1 calc GR . . A -1
H30C H 1.185725 0.763153 0.400043 0.721 Uiso 0.5 1 calc GR . . A -1
O2 O 1.298(4) 0.715(3) 0.417(3) 0.36(4) Uani 0.5 1 d . . . B -1
H2A H 1.269775 0.714186 0.460981 0.535 Uiso 0.5 1 calc GR . . 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'
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
N1 Fe1 N1 93.4(6) . 2_665
N1 Fe1 N2 168.0(4) . 2_665
N1 Fe1 N2 93.6(3) 2_665 2_665
N1 Fe1 N2 93.6(3) . .
N1 Fe1 N2 168.0(4) 2_665 .
N1 Fe1 N3 92.5(4) . 2_665
N1 Fe1 N3 96.8(4) . .
N1 Fe1 N3 96.8(4) 2_665 2_665
N1 Fe1 N3 92.5(4) 2_665 .
N2 Fe1 N2 81.2(4) . 2_665
N3 Fe1 N2 77.0(3) 2_665 2_665
N3 Fe1 N2 92.6(3) 2_665 .
N3 Fe1 N2 77.0(3) . .
N3 Fe1 N2 92.6(3) . 2_665
N3 Fe1 N3 166.3(5) 2_665 .
C29 O1 H1 109.5 . .
C1 N1 Fe1 165.5(11) . .
C2 N2 Fe1 127.9(7) . .
C2 N2 C6 117.5(8) . .
C6 N2 Fe1 114.5(6) . .
C10 N3 Fe1 114.8(7) . .
C13 N3 Fe1 126.5(7) . .
C13 N3 C10 118.7(9) . .
C28 N4 C8 104.7(8) . .
C7 N5 H5 126.6 . .
C28 N5 H5 126.6 . .
C28 N5 C7 106.7(9) . .
N1 C1 S1 179.2(13) . .
N2 C2 H2 117.6 . .
N2 C2 C3 124.9(9) . .
C3 C2 H2 117.6 . .
C2 C3 H3 121.8 . .
C4 C3 C2 116.5(10) . .
C4 C3 H3 121.8 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.7(9) . .
C5 C4 H4 119.7 . .
C6 C5 C4 117.4(9) . .
C6 C5 C7 117.6(9) . .
C7 C5 C4 125.0(9) . .
N2 C6 C5 122.9(9) . .
N2 C6 C10 115.8(8) . .
C5 C6 C10 121.1(8) . .
N5 C7 C5 131.5(9) . .
C8 C7 N5 105.5(8) . .
C8 C7 C5 122.7(9) . .
N4 C8 C9 127.8(9) . .
C7 C8 N4 110.7(9) . .
C7 C8 C9 121.4(9) . .
C10 C9 C8 116.6(8) . .
C11 C9 C8 125.3(9) . .
C11 C9 C10 118.0(9) . .
N3 C10 C6 117.8(8) . .
N3 C10 C9 121.7(9) . .
C9 C10 C6 120.4(8) . .
C9 C11 H11 120.5 . .
C12 C11 C9 119.0(10) . .
C12 C11 H11 120.5 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.5(11) . .
C13 C12 H12 120.3 . .
N3 C13 C12 123.1(10) . .
N3 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C15 C14 H14 119.5 . .
C15 C14 C19 120.9(14) . .
C19 C14 H14 119.5 . .
C14 C15 H15 119.7 . .
C14 C15 C16 120.6(14) . .
C16 C15 H15 119.7 . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.6(15) . .
C17 C16 H16 119.7 . .
C16 C17 H17 119.2 . .
C16 C17 C18 121.6(13) . .
C18 C17 H17 119.2 . .
C17 C18 C19 118.0(10) . .
C23 C18 C17 122.9(10) . .
C23 C18 C19 119.0(10) . .
C14 C19 C18 118.3(13) . .
C20 C19 C14 122.3(13) . .
C20 C19 C18 119.3(11) . .
C19 C20 H20 118.9 . .
C19 C20 C21 122.1(11) . .
C21 C20 H20 118.9 . .
C20 C21 C22 120.3(11) . .
C20 C21 C24 121.8(12) . .
C22 C21 C24 117.9(12) . .
C23 C22 C21 117.9(10) . .
C27 C22 C21 119.1(11) . .
C27 C22 C23 122.9(10) . .
C18 C23 C22 121.3(9) . .
C18 C23 C28 120.3(10) . .
C22 C23 C28 118.4(9) . .
C21 C24 H24 119.4 . .
C25 C24 C21 121.3(13) . .
C25 C24 H24 119.4 . .
C24 C25 H25 120.2 . .
C24 C25 C26 119.7(14) . .
C26 C25 H25 120.2 . .
C25 C26 H26 119.7 . .
C27 C26 C25 120.7(14) . .
C27 C26 H26 119.7 . .
C22 C27 H27 119.3 . .
C26 C27 C22 121.3(12) . .
C26 C27 H27 119.3 . .
N4 C28 N5 112.3(9) . .
N4 C28 C23 126.5(9) . .
N5 C28 C23 121.1(10) . .
O1 C29 H29A 109.5 . .
O1 C29 H29B 109.5 . .
O1 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O2 C30 H30A 109.5 . .
O2 C30 H30B 109.5 . .
O2 C30 H30C 109.5 . .
C30 O2 H2A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.049(12) .
Fe1 N1 2.049(12) 2_665
Fe1 N2 2.158(8) 2_665
Fe1 N2 2.158(8) .
Fe1 N3 2.135(8) 2_665
Fe1 N3 2.135(8) .
S1 C1 1.612(16) .
O1 H1 0.8200 .
O1 C29 1.379(14) .
N1 C1 1.139(16) .
N2 C2 1.307(13) .
N2 C6 1.367(11) .
N3 C10 1.351(11) .
N3 C13 1.323(13) .
N4 C8 1.379(12) .
N4 C28 1.315(13) .
N5 H5 0.8600 .
N5 C7 1.375(12) .
N5 C28 1.363(12) .
C2 H2 0.9300 .
C2 C3 1.418(14) .
C3 H3 0.9300 .
C3 C4 1.379(13) .
C4 H4 0.9300 .
C4 C5 1.405(13) .
C5 C6 1.394(12) .
C5 C7 1.404(12) .
C6 C10 1.444(13) .
C7 C8 1.368(13) .
C8 C9 1.441(13) .
C9 C10 1.416(12) .
C9 C11 1.397(14) .
C11 H11 0.9300 .
C11 C12 1.372(14) .
C12 H12 0.9300 .
C12 C13 1.385(15) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 C15 1.35(2) .
C14 C19 1.434(17) .
C15 H15 0.9300 .
C15 C16 1.40(2) .
C16 H16 0.9300 .
C16 C17 1.363(15) .
C17 H17 0.9300 .
C17 C18 1.408(15) .
C18 C19 1.437(15) .
C18 C23 1.404(13) .
C19 C20 1.373(17) .
C20 H20 0.9300 .
C20 C21 1.392(17) .
C21 C22 1.425(14) .
C21 C24 1.426(17) .
C22 C23 1.420(14) .
C22 C27 1.395(15) .
C23 C28 1.473(14) .
C24 H24 0.9300 .
C24 C25 1.355(19) .
C25 H25 0.9300 .
C25 C26 1.411(19) .
C26 H26 0.9300 .
C26 C27 1.354(15) .
C27 H27 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30 O2 1.29(6) .
O2 H2A 0.8200 .
