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#$Date: 2024-07-05 19:15:20 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716137.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_7716137
loop_
_publ_author_name
'Kuppusamy, Senthil Kumar'
'Mizuno, Asato'
'Kämmerer, Lea'
'Salamon, Soma'
'Heinrich, Benoît'
'Bailly, Corinne'
'Šalitroš, Ivan'
'Wende, Heiko'
'Ruben, Mario'
_publ_section_title
;
 Lattice solvent- and substituent-dependent spin-crossover in isomeric
 iron(II) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10851
_journal_page_last               10865
_journal_paper_doi               10.1039/d4dt00429a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Fe N10 O4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H31 Cl2 Fe N11 O12'
_chemical_formula_weight         864.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.514(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8422(8)
_cell_length_b                   32.9222(18)
_cell_length_c                   8.2333(4)
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.38
_cell_volume                     3689.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            49368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.042
_diffrn_reflns_theta_min         1.942
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0984
_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)+25.0798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6415
_reflns_number_total             8913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00429a2.cif
_cod_data_source_block           mrskk190910
_cod_depositor_comments
'Adding full bibliography for 7716135--7716142.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716137
_shelx_shelxl_version_number     2014/7
_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   0.805
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.7112(4) 0.35154(18) 0.1918(7) 0.0321(12) Uani 1 1 d . . . . .
H1 H 0.6535 0.3365 0.1501 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7916(4) 0.35542(19) 0.1116(7) 0.0340(13) Uani 1 1 d . . . . .
H2 H 0.7985 0.3438 0.0087 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8581(4) 0.37933(19) 0.2110(7) 0.0324(12) Uani 1 1 d . . . . .
H3 H 0.9206 0.3875 0.1908 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8532(4) 0.41122(17) 0.4881(6) 0.0257(11) Uani 1 1 d . . . . .
C5 C 0.9443(4) 0.42955(18) 0.5294(7) 0.0305(12) Uani 1 1 d . . . . .
H5 H 0.9902 0.4289 0.4566 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9663(4) 0.44912(17) 0.6834(7) 0.0309(12) Uani 1 1 d . . . . .
C7 C 0.8973(4) 0.45059(18) 0.7852(7) 0.0328(13) Uani 1 1 d . . . . .
H7 H 0.9107 0.4640 0.8889 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8080(4) 0.43177(17) 0.7304(6) 0.0274(11) Uani 1 1 d . . . . .
C9 C 0.7091(5) 0.44880(19) 0.9527(7) 0.0358(14) Uani 1 1 d . . . . .
H9 H 0.7510 0.4673 1.0208 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6194(5) 0.43650(19) 0.9740(7) 0.0383(14) Uani 1 1 d . . . . .
H10 H 0.5859 0.4445 1.0597 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5854(4) 0.40937(18) 0.8435(7) 0.0341(13) Uani 1 1 d . . . . .
H11 H 0.5237 0.3959 0.8276 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0640(4) 0.46927(19) 0.7350(8) 0.0376(14) Uani 1 1 d . . . . .
H12A H 1.0679 0.4941 0.6684 0.045 Uiso 1 1 calc R U . . .
H12B H 1.0736 0.4771 0.8529 0.045 Uiso 1 1 calc R U . . .
C13 C 1.2286(4) 0.4563(2) 0.7216(7) 0.0379(14) Uani 1 1 d . . . . .
C14 C 1.3019(5) 0.4248(2) 0.6970(9) 0.0495(18) Uani 1 1 d . . . . .
H14A H 1.3544 0.4374 0.6490 0.074 Uiso 1 1 calc R U . . .
H14B H 1.2695 0.4037 0.6222 0.074 Uiso 1 1 calc R U . . .
H14C H 1.3300 0.4125 0.8037 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5768(4) 0.46377(17) 0.3742(7) 0.0300(12) Uani 1 1 d . . . . .
H15 H 0.6327 0.4811 0.3893 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4818(5) 0.4756(2) 0.2997(8) 0.0386(14) Uani 1 1 d . . . . .
H16 H 0.4620 0.5017 0.2574 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4234(5) 0.4423(2) 0.2995(7) 0.0370(14) Uani 1 1 d . . . . .
H17 H 0.3551 0.4406 0.2556 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4641(4) 0.37137(18) 0.4135(7) 0.0305(12) Uani 1 1 d . . . . .
C19 C 0.3739(4) 0.3522(2) 0.3890(8) 0.0376(14) Uani 1 1 d . . . . .
H19 H 0.3154 0.3660 0.3409 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3726(4) 0.3116(2) 0.4382(8) 0.0378(14) Uani 1 1 d . . . . .
C21 C 0.4580(4) 0.29233(19) 0.5127(7) 0.0334(13) Uani 1 1 d . . . . .
H21 H 0.4574 0.2649 0.5486 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5441(4) 0.31449(17) 0.5328(7) 0.0280(11) Uani 1 1 d . . . . .
C23 C 0.6705(5) 0.26432(19) 0.6686(8) 0.0406(15) Uani 1 1 d . . . . .
H23 H 0.6325 0.2404 0.6718 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7695(5) 0.2684(2) 0.7247(9) 0.0480(17) Uani 1 1 d . . . . .
H24 H 0.8138 0.2478 0.7727 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7923(4) 0.30916(19) 0.6970(7) 0.0359(13) Uani 1 1 d . . . . .
H25 H 0.8559 0.3208 0.7260 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2802(5) 0.2869(2) 0.4083(12) 0.058(2) Uani 1 1 d . . . . .
H26A H 0.2640 0.2788 0.2906 0.070 Uiso 1 1 calc R U . A 1
H26B H 0.2892 0.2620 0.4766 0.070 Uiso 1 1 calc R U . A 1
H26C H 0.2980 0.2593 0.3765 0.070 Uiso 1 1 calc R U . B 2
H26D H 0.2578 0.2843 0.5153 0.070 Uiso 1 1 calc R U . B 2
C27 C 0.1119(6) 0.2939(3) 0.4140(16) 0.063(3) Uani 0.8 1 d . . P C 1
C28 C 0.0341(7) 0.3188(4) 0.4903(18) 0.086(4) Uani 0.8 1 d . . P C 1
H28A H 0.0049 0.3398 0.4119 0.129 Uiso 0.8 1 calc R U P C 1
H28B H 0.0664 0.3317 0.5933 0.129 Uiso 0.8 1 calc R U P C 1
H28C H -0.0176 0.3005 0.5132 0.129 Uiso 0.8 1 calc R U P C 1
C27B C 0.118(3) 0.2762(13) 0.238(7) 0.063(3) Uani 0.2 1 d . . P D 2
C28B C 0.035(3) 0.2940(15) 0.138(7) 0.086(4) Uani 0.2 1 d . . P D 2
H28D H 0.0448 0.3234 0.1303 0.129 Uiso 0.2 1 calc R U P D 2
H28E H 0.0244 0.2821 0.0273 0.129 Uiso 0.2 1 calc R U P D 2
H28F H -0.0235 0.2890 0.1879 0.129 Uiso 0.2 1 calc R U P D 2
C29 C 1.0607(6) 0.3523(3) 0.9236(13) 0.072(3) Uani 1 1 d . . . . .
C30 C 1.1673(7) 0.3433(4) 0.940(2) 0.136(6) Uani 1 1 d . . . . .
H30A H 1.1842 0.3411 0.8294 0.204 Uiso 1 1 calc R U . . .
H30B H 1.1823 0.3175 0.9988 0.204 Uiso 1 1 calc R U . . .
H30C H 1.2056 0.3652 1.0012 0.204 Uiso 1 1 calc R U . . .
N1 N 0.7261(3) 0.37158(13) 0.3333(5) 0.0241(9) Uani 1 1 d . . . . .
N2 N 0.8178(3) 0.38925(14) 0.3442(5) 0.0267(10) Uani 1 1 d . . . . .
N3 N 0.7866(3) 0.41203(14) 0.5886(5) 0.0251(9) Uani 1 1 d . . . . .
N4 N 0.7285(3) 0.42982(14) 0.8156(5) 0.0295(10) Uani 1 1 d . . . . .
N5 N 0.6508(3) 0.40536(14) 0.7468(5) 0.0289(10) Uani 1 1 d . . . . .
N6 N 0.5783(3) 0.42518(14) 0.4208(5) 0.0272(10) Uani 1 1 d . . . . .
N7 N 0.4825(3) 0.41186(15) 0.3753(6) 0.0309(10) Uani 1 1 d . . . . .
N8 N 0.5473(3) 0.35322(14) 0.4847(5) 0.0251(9) Uani 1 1 d . . . . .
N9 N 0.6373(4) 0.30104(14) 0.6077(6) 0.0326(11) Uani 1 1 d . . . . .
N10 N 0.7127(3) 0.32898(15) 0.6247(6) 0.0294(10) Uani 1 1 d . . . . .
N11 N 0.9784(5) 0.3597(2) 0.8986(11) 0.074(2) Uani 1 1 d . . . . .
O1 O 1.1379(3) 0.44063(13) 0.7089(5) 0.0337(9) Uani 1 1 d . . . . .
O2 O 1.2468(3) 0.49196(15) 0.7508(6) 0.0442(11) Uani 1 1 d . . . . .
O3 O 0.2012(4) 0.31140(17) 0.4517(8) 0.0486(15) Uani 0.8 1 d . . P C 1
O4 O 0.0984(6) 0.2620(3) 0.3440(15) 0.101(3) Uani 0.8 1 d . . P C 1
O3B O 0.1986(15) 0.2996(7) 0.290(3) 0.0486(15) Uani 0.2 1 d . . P D 2
O4B O 0.123(2) 0.2388(12) 0.267(6) 0.101(3) Uani 0.2 1 d . . P D 2
O5 O 0.1935(4) 0.4460(3) 0.0999(7) 0.096(3) Uani 1 1 d . . . . .
O6 O 0.0395(3) 0.45217(15) 0.1732(6) 0.0455(11) Uani 1 1 d . . . . .
O7 O 0.1440(5) 0.40004(17) 0.2887(8) 0.087(2) Uani 1 1 d . . . . .
O8 O 0.1835(4) 0.46681(17) 0.3638(6) 0.0593(14) Uani 1 1 d . . . . .
O9 O 0.4260(6) 0.3646(3) 1.0091(10) 0.0506(9) Uani 0.7 1 d . . P E 1
O10 O 0.3687(5) 0.3017(2) 0.8854(9) 0.0506(9) Uani 0.7 1 d . . P E 1
O11 O 0.4867(5) 0.3026(2) 1.1357(9) 0.0506(9) Uani 0.7 1 d . . P E 1
O12 O 0.5304(5) 0.3201(2) 0.8864(10) 0.0506(9) Uani 0.7 1 d . . P E 1
O9B O 0.4491(15) 0.3652(7) 1.061(2) 0.0506(9) Uani 0.3 1 d . . P E 2
O10B O 0.3729(12) 0.3006(5) 1.063(2) 0.0506(9) Uani 0.3 1 d . . P E 2
O11B O 0.3765(12) 0.3320(5) 0.817(2) 0.0506(9) Uani 0.3 1 d . . P E 2
O12B O 0.5264(13) 0.3071(5) 0.961(2) 0.0506(9) Uani 0.3 1 d . . P E 2
Cl1 Cl 0.13991(11) 0.44108(5) 0.23037(19) 0.0416(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44530(13) 0.32353(5) 0.9787(2) 0.0439(4) Uani 1 1 d . . . . .
Fe1 Fe 0.66705(6) 0.38282(2) 0.53142(9) 0.02580(19) 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'
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 111.1(5) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 106.1(5) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C3 C2 107.0(5) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 C5 122.4(5) . . ?
N3 C4 N2 111.0(4) . . ?
C5 C4 N2 126.6(5) . . ?
C4 C5 C6 117.3(5) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 C12 120.1(5) . . ?
C5 C6 C12 119.6(5) . . ?
C6 C7 C8 117.5(5) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N3 C8 C7 123.4(5) . . ?
N3 C8 N4 110.3(5) . . ?
C7 C8 N4 126.2(5) . . ?
C10 C9 N4 107.3(5) . . ?
C10 C9 H9 126.4 . . ?
N4 C9 H9 126.4 . . ?
C9 C10 C11 106.2(5) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
N5 C11 C10 110.6(6) . . ?
N5 C11 H11 124.7 . . ?
C10 C11 H11 124.7 . . ?
O1 C12 C6 107.4(5) . . ?
O1 C12 H12A 110.2 . . ?
C6 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C6 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O2 C13 O1 122.9(6) . . ?
O2 C13 C14 125.3(6) . . ?
O1 C13 C14 111.8(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 C16 110.8(5) . . ?
N6 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
C17 C16 C15 106.7(5) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C16 C17 N7 106.4(5) . . ?
C16 C17 H17 126.8 . . ?
N7 C17 H17 126.8 . . ?
N8 C18 C19 123.0(6) . . ?
N8 C18 N7 110.3(5) . . ?
C19 C18 N7 126.7(5) . . ?
C18 C19 C20 117.0(5) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 C26 117.2(6) . . ?
C19 C20 C26 121.9(6) . . ?
C22 C21 C20 117.3(6) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
N8 C22 C21 122.8(5) . . ?
N8 C22 N9 110.8(5) . . ?
C21 C22 N9 126.4(5) . . ?
N9 C23 C24 106.7(6) . . ?
N9 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
C23 C24 C25 106.2(6) . . ?
C23 C24 H24 126.9 . . ?
C25 C24 H24 126.9 . . ?
N10 C25 C24 110.5(6) . . ?
N10 C25 H25 124.8 . . ?
C24 C25 H25 124.8 . . ?
O3B C26 C20 120.3(11) . . ?
O3 C26 C20 108.4(6) . . ?
O3 C26 H26A 110.0 . . ?
C20 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C20 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O3B C26 H26C 107.3 . . ?
C20 C26 H26C 107.3 . . ?
O3B C26 H26D 107.3 . . ?
C20 C26 H26D 107.3 . . ?
H26C C26 H26D 106.9 . . ?
O4 C27 O3 122.8(10) . . ?
O4 C27 C28 126.3(9) . . ?
O3 C27 C28 110.6(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4B C27B O3B 119(3) . . ?
O4B C27B C28B 122(4) . . ?
O3B C27B C28B 119(4) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N11 C29 C30 174.8(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 N2 105.1(4) . . ?
C1 N1 Fe1 142.6(4) . . ?
N2 N1 Fe1 112.2(3) . . ?
C3 N2 N1 110.7(4) . . ?
C3 N2 C4 132.6(5) . . ?
N1 N2 C4 116.6(4) . . ?
C8 N3 C4 119.0(5) . . ?
C8 N3 Fe1 120.9(4) . . ?
C4 N3 Fe1 120.1(4) . . ?
C9 N4 N5 110.6(5) . . ?
C9 N4 C8 133.1(5) . . ?
N5 N4 C8 116.3(4) . . ?
C11 N5 N4 105.3(5) . . ?
C11 N5 Fe1 141.7(4) . . ?
N4 N5 Fe1 112.4(3) . . ?
C15 N6 N7 105.2(5) . . ?
C15 N6 Fe1 142.0(4) . . ?
N7 N6 Fe1 112.8(3) . . ?
C17 N7 N6 110.8(5) . . ?
C17 N7 C18 132.7(5) . . ?
N6 N7 C18 116.4(4) . . ?
C18 N8 C22 119.0(5) . . ?
C18 N8 Fe1 120.7(4) . . ?
C22 N8 Fe1 120.2(4) . . ?
C23 N9 N10 111.0(5) . . ?
C23 N9 C22 132.0(5) . . ?
N10 N9 C22 117.0(5) . . ?
C25 N10 N9 105.6(5) . . ?
C25 N10 Fe1 142.4(4) . . ?
N9 N10 Fe1 112.0(3) . . ?
C13 O1 C12 114.7(5) . . ?
C27 O3 C26 113.9(7) . . ?
C27B O3B C26 124(3) . . ?
O5 Cl1 O8 107.9(4) . . ?
O5 Cl1 O6 109.4(3) . . ?
O8 Cl1 O6 110.5(3) . . ?
O5 Cl1 O7 111.6(5) . . ?
O8 Cl1 O7 108.4(3) . . ?
O6 Cl1 O7 109.1(4) . . ?
O10 Cl2 O9 116.3(4) . . ?
O10 Cl2 O11 112.0(4) . . ?
O9 Cl2 O11 110.3(4) . . ?
O12B Cl2 O11B 113.5(11) . . ?
O10 Cl2 O12 105.6(4) . . ?
O9 Cl2 O12 110.4(5) . . ?
O11 Cl2 O12 101.0(4) . . ?
O12B Cl2 O10B 120.5(10) . . ?
O11B Cl2 O10B 97.6(9) . . ?
O12B Cl2 O9B 118.2(11) . . ?
O11B Cl2 O9B 101.0(9) . . ?
O10B Cl2 O9B 102.5(11) . . ?
N3 Fe1 N8 177.37(19) . . ?
N3 Fe1 N6 101.4(2) . . ?
N8 Fe1 N6 79.74(19) . . ?
N3 Fe1 N5 79.83(19) . . ?
N8 Fe1 N5 97.87(19) . . ?
N6 Fe1 N5 89.16(19) . . ?
N3 Fe1 N1 80.06(18) . . ?
N8 Fe1 N1 102.26(18) . . ?
N6 Fe1 N1 93.89(18) . . ?
N5 Fe1 N1 159.87(19) . . ?
N3 Fe1 N10 98.90(19) . . ?
N8 Fe1 N10 79.92(19) . . ?
N6 Fe1 N10 159.7(2) . . ?
N5 Fe1 N10 93.93(19) . . ?
N1 Fe1 N10 90.10(19) . . ?
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
C1 N1 1.322(7) . ?
C1 C2 1.400(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9500 . ?
C3 N2 1.357(7) . ?
C3 H3 0.9500 . ?
C4 N3 1.346(7) . ?
C4 C5 1.383(7) . ?
C4 N2 1.398(7) . ?
C5 C6 1.405(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(8) . ?
C6 C12 1.497(8) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9500 . ?
C8 N3 1.322(7) . ?
C8 N4 1.410(7) . ?
C9 C10 1.347(9) . ?
C9 N4 1.359(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(9) . ?
C10 H10 0.9500 . ?
C11 N5 1.318(7) . ?
C11 H11 0.9500 . ?
C12 O1 1.435(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.215(8) . ?
C13 O1 1.344(7) . ?
C13 C14 1.491(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N6 1.326(7) . ?
C15 C16 1.401(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(9) . ?
C16 H16 0.9500 . ?
C17 N7 1.370(7) . ?
C17 H17 0.9500 . ?
C18 N8 1.334(7) . ?
C18 C19 1.380(8) . ?
C18 N7 1.404(7) . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(8) . ?
C20 C26 1.499(9) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 N8 1.338(7) . ?
C22 N9 1.397(7) . ?
C23 N9 1.357(7) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(9) . ?
C24 H24 0.9500 . ?
C25 N10 1.325(7) . ?
C25 H25 0.9500 . ?
C26 O3B 1.41(2) . ?
C26 O3 1.456(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C27 O4 1.197(14) . ?
C27 O3 1.346(10) . ?
C27 C28 1.573(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27B O4B 1.25(6) . ?
C27B O3B 1.36(5) . ?
C27B C28B 1.42(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 N11 1.146(10) . ?
C29 C30 1.487(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 N2 1.385(6) . ?
N1 Fe1 1.988(4) . ?
N3 Fe1 1.898(5) . ?
N4 N5 1.380(6) . ?
N5 Fe1 1.973(5) . ?
N6 N7 1.381(6) . ?
N6 Fe1 1.969(5) . ?
N8 Fe1 1.901(4) . ?
N9 N10 1.379(7) . ?
N10 Fe1 1.988(5) . ?
O5 Cl1 1.422(6) . ?
O6 Cl1 1.431(4) . ?
O7 Cl1 1.432(6) . ?
O8 Cl1 1.430(5) . ?
O9 Cl2 1.409(9) . ?
O10 Cl2 1.390(7) . ?
O11 Cl2 1.485(7) . ?
O12 Cl2 1.518(8) . ?
O9B Cl2 1.53(2) . ?
O10B Cl2 1.521(17) . ?
O11B Cl2 1.517(16) . ?
O12B Cl2 1.280(18) . ?
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
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 N2 -0.3(7) . . . . ?
N3 C4 C5 C6 0.7(9) . . . . ?
N2 C4 C5 C6 -178.0(5) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C4 C5 C6 C12 179.6(5) . . . . ?
C5 C6 C7 C8 0.9(9) . . . . ?
C12 C6 C7 C8 179.4(5) . . . . ?
C6 C7 C8 N3 1.3(9) . . . . ?
C6 C7 C8 N4 179.9(5) . . . . ?
N4 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 N5 -0.2(7) . . . . ?
C7 C6 C12 O1 132.2(6) . . . . ?
C5 C6 C12 O1 -49.3(7) . . . . ?
N6 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 N7 1.1(7) . . . . ?
N8 C18 C19 C20 -1.8(9) . . . . ?
N7 C18 C19 C20 -179.3(6) . . . . ?
C18 C19 C20 C21 2.0(10) . . . . ?
C18 C19 C20 C26 -176.1(6) . . . . ?
C19 C20 C21 C22 -1.4(9) . . . . ?
C26 C20 C21 C22 176.8(6) . . . . ?
C20 C21 C22 N8 0.5(9) . . . . ?
C20 C21 C22 N9 178.6(6) . . . . ?
N9 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 N10 -1.3(8) . . . . ?
C21 C20 C26 O3B -160.1(14) . . . . ?
C19 C20 C26 O3B 18.0(16) . . . . ?
C21 C20 C26 O3 137.4(7) . . . . ?
C19 C20 C26 O3 -44.4(10) . . . . ?
C2 C1 N1 N2 0.7(6) . . . . ?
C2 C1 N1 Fe1 -176.0(5) . . . . ?
C2 C3 N2 N1 0.7(7) . . . . ?
C2 C3 N2 C4 176.7(6) . . . . ?
C1 N1 N2 C3 -0.9(6) . . . . ?
Fe1 N1 N2 C3 177.0(4) . . . . ?
C1 N1 N2 C4 -177.5(5) . . . . ?
Fe1 N1 N2 C4 0.3(5) . . . . ?
N3 C4 N2 C3 -178.1(6) . . . . ?
C5 C4 N2 C3 0.7(10) . . . . ?
N3 C4 N2 N1 -2.4(7) . . . . ?
C5 C4 N2 N1 176.4(5) . . . . ?
C7 C8 N3 C4 -2.5(8) . . . . ?
N4 C8 N3 C4 178.7(5) . . . . ?
C7 C8 N3 Fe1 174.2(4) . . . . ?
N4 C8 N3 Fe1 -4.5(6) . . . . ?
C5 C4 N3 C8 1.5(8) . . . . ?
N2 C4 N3 C8 -179.7(5) . . . . ?
C5 C4 N3 Fe1 -175.3(4) . . . . ?
N2 C4 N3 Fe1 3.6(6) . . . . ?
C10 C9 N4 N5 0.5(6) . . . . ?
C10 C9 N4 C8 177.4(6) . . . . ?
N3 C8 N4 C9 -170.6(6) . . . . ?
C7 C8 N4 C9 10.8(10) . . . . ?
N3 C8 N4 N5 6.2(6) . . . . ?
C7 C8 N4 N5 -172.5(5) . . . . ?
C10 C11 N5 N4 0.5(6) . . . . ?
C10 C11 N5 Fe1 -168.9(5) . . . . ?
C9 N4 N5 C11 -0.6(6) . . . . ?
C8 N4 N5 C11 -178.1(5) . . . . ?
C9 N4 N5 Fe1 172.3(4) . . . . ?
C8 N4 N5 Fe1 -5.1(6) . . . . ?
C16 C15 N6 N7 0.1(6) . . . . ?
C16 C15 N6 Fe1 -178.6(5) . . . . ?
C16 C17 N7 N6 -1.1(7) . . . . ?
C16 C17 N7 C18 178.7(6) . . . . ?
C15 N6 N7 C17 0.6(6) . . . . ?
Fe1 N6 N7 C17 179.7(4) . . . . ?
C15 N6 N7 C18 -179.2(5) . . . . ?
Fe1 N6 N7 C18 -0.1(6) . . . . ?
N8 C18 N7 C17 178.3(6) . . . . ?
C19 C18 N7 C17 -3.9(10) . . . . ?
N8 C18 N7 N6 -1.9(7) . . . . ?
C19 C18 N7 N6 175.9(6) . . . . ?
C19 C18 N8 C22 0.9(8) . . . . ?
N7 C18 N8 C22 178.8(5) . . . . ?
C19 C18 N8 Fe1 -174.6(5) . . . . ?
N7 C18 N8 Fe1 3.3(6) . . . . ?
C21 C22 N8 C18 -0.2(8) . . . . ?
N9 C22 N8 C18 -178.6(5) . . . . ?
C21 C22 N8 Fe1 175.3(4) . . . . ?
N9 C22 N8 Fe1 -3.0(6) . . . . ?
C24 C23 N9 N10 -0.6(7) . . . . ?
C24 C23 N9 C22 178.7(6) . . . . ?
N8 C22 N9 C23 -176.9(6) . . . . ?
C21 C22 N9 C23 4.8(10) . . . . ?
N8 C22 N9 N10 2.4(7) . . . . ?
C21 C22 N9 N10 -175.9(5) . . . . ?
C24 C25 N10 N9 0.9(7) . . . . ?
C24 C25 N10 Fe1 -177.2(5) . . . . ?
C23 N9 N10 C25 -0.2(7) . . . . ?
C22 N9 N10 C25 -179.6(5) . . . . ?
C23 N9 N10 Fe1 178.6(4) . . . . ?
C22 N9 N10 Fe1 -0.9(6) . . . . ?
O2 C13 O1 C12 -0.9(8) . . . . ?
C14 C13 O1 C12 178.7(5) . . . . ?
C6 C12 O1 C13 168.8(5) . . . . ?
O4 C27 O3 C26 -3.4(16) . . . . ?
C28 C27 O3 C26 170.8(8) . . . . ?
C20 C26 O3 C27 173.5(8) . . . . ?
O4B C27B O3B C26 -16(7) . . . . ?
C28B C27B O3B C26 171(4) . . . . ?
C20 C26 O3B C27B 170(3) . . . . ?
C8 N3 Fe1 N6 88.6(4) . . . . ?
C4 N3 Fe1 N6 -94.7(4) . . . . ?
C8 N3 Fe1 N5 1.5(4) . . . . ?
C4 N3 Fe1 N5 178.2(4) . . . . ?
C8 N3 Fe1 N1 -179.5(4) . . . . ?
C4 N3 Fe1 N1 -2.7(4) . . . . ?
C8 N3 Fe1 N10 -90.9(4) . . . . ?
C4 N3 Fe1 N10 85.8(4) . . . . ?
