#------------------------------------------------------------------------------
#$Date: 2020-12-09 04:31:44 +0100 (Wed 09 de Dec de 2020) $
#$Revision: 259708 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/59/7705919.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_7705919
loop_
_publ_author_name
'Trehoux, Alexandre'
'Guillot, Régis'
'Clemancey, Martin'
'Blondin, Geneviève'
'Latour, Jean-Marc'
'Mahy, Jean-Pierre'
'Avenier, Frédéric'
_publ_section_title
;
 Bioinspired symmetrical and unsymmetrical diiron complexes for selective
 oxidation catalysis with hydrogen peroxide.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16657
_journal_page_last               16661
_journal_paper_doi               10.1039/d0dt03308a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C34 H49 Fe2 N6 O7, 3(Cl O4), C H4 O, 2(H2 O)'
_chemical_formula_sum            'C35 H57 Cl3 Fe2 N6 O22'
_chemical_formula_weight         1131.91
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9932(3)
_cell_length_b                   32.6022(8)
_cell_length_c                   13.3067(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.30
_cell_volume                     4762.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 4.3.1'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.652
_diffrn_reflns_theta_min         1.249
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.8824
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         14684
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0837P)²+6.8138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9196
_reflns_number_total             14684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03308a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705919
_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   0.882
_shelx_estimated_absorpt_t_max   0.984
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
O21 O 0.7080(5) 0.74756(13) 0.1254(4) 0.094 Uani 1 1 d D . . . .
H21C H 0.746(6) 0.7690(12) 0.094(4) 0.140 Uiso 1 1 d D U . . .
H21D H 0.671(6) 0.7304(15) 0.057(3) 0.140 Uiso 1 1 d D U . . .
Cl1B Cl 0.6048(8) 0.8305(3) 0.7526(9) 0.0437(16) Uani 0.310(11) 1 d . . P A 2
O16B O 0.6796(13) 0.8028(4) 0.8319(13) 0.083(5) Uani 0.310(11) 1 d . . P A 2
O17B O 0.599(3) 0.8247(7) 0.643(2) 0.136(10) Uani 0.310(11) 1 d . . P A 2
O19B O 0.6399(16) 0.8736(5) 0.7800(16) 0.126(9) Uani 0.310(11) 1 d . . P A 2
O18B O 0.4989(16) 0.8103(5) 0.739(2) 0.076(6) Uani 0.310(11) 1 d . . P A 2
C9B C 0.624(4) 1.1090(5) 0.469(2) 0.048(8) Uani 0.27(2) 1 d . . P B 2
H9B1 H 0.628861 1.111657 0.397070 0.072 Uiso 0.27(2) 1 calc R U P B 2
H9B2 H 0.698148 1.120445 0.525823 0.072 Uiso 0.27(2) 1 calc R U P B 2
H9B3 H 0.552868 1.123872 0.467656 0.072 Uiso 0.27(2) 1 calc R U P B 2
C1 C 0.2869(3) 0.98759(10) 0.2133(3) 0.0250(6) Uani 1 1 d . . . . .
H1A H 0.250386 0.984725 0.267696 0.030 Uiso 1 1 calc R U . . .
H1B H 0.238545 1.007921 0.157538 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4169(3) 1.00222(9) 0.2698(3) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.4552(3) 1.02915(9) 0.3585(3) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.5772(3) 1.04114(10) 0.4025(2) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.6582(3) 1.02577(10) 0.3596(2) 0.0231(6) Uani 1 1 d . . . . .
C6 C 0.6103(3) 0.99987(9) 0.2705(2) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.663081 0.989999 0.238486 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7936(3) 1.03462(12) 0.4092(3) 0.0334(8) Uani 1 1 d . . . . .
H7A H 0.835124 1.015667 0.378511 0.050 Uiso 1 1 calc R U . . .
H7B H 0.825656 1.031015 0.489042 0.050 Uiso 1 1 calc R U . . .
H7C H 0.807764 1.062899 0.392306 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3688(3) 1.04644(11) 0.4036(3) 0.0317(7) Uani 1 1 d . . . . .
H8A H 0.358344 1.026725 0.454718 0.048 Uiso 1 1 calc R U . . .
H8B H 0.289799 1.051745 0.343184 0.048 Uiso 1 1 calc R U . . .
H8C H 0.401884 1.072137 0.442337 0.048 Uiso 1 1 calc R U . . .
C9A C 0.6960(9) 1.0994(3) 0.5008(6) 0.036(2) Uani 0.73(2) 1 d . . P B 1
H9A1 H 0.779398 1.091206 0.548008 0.054 Uiso 0.73(2) 1 calc R U P B 1
H9A2 H 0.672803 1.123279 0.532890 0.054 Uiso 0.73(2) 1 calc R U P B 1
H9A3 H 0.691714 1.106557 0.427764 0.054 Uiso 0.73(2) 1 calc R U P B 1
C10 C 0.1629(3) 0.93805(10) 0.0748(3) 0.0237(6) Uani 1 1 d . . . . .
H10A H 0.119607 0.964024 0.044593 0.028 Uiso 1 1 calc R U . . .
H10B H 0.115232 0.922787 0.108300 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1710(3) 0.91297(9) -0.0170(2) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.0722(2) 0.88996(9) -0.0864(2) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.0886(3) 0.86810(9) -0.1692(2) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.1945(3) 0.87202(9) -0.1882(2) 0.0213(6) Uani 1 1 d . . . . .
C15 C 0.2857(3) 0.89642(9) -0.1153(2) 0.0206(6) Uani 1 1 d . . . . .
H15 H 0.358943 0.899742 -0.125876 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0460(3) 0.88881(10) -0.0722(3) 0.0258(7) Uani 1 1 d . . . . .
H16A H -0.109407 0.876490 -0.137440 0.039 Uiso 1 1 calc R U . . .
H16B H -0.069961 0.916790 -0.062655 0.039 Uiso 1 1 calc R U . . .
H16C H -0.035760 0.872392 -0.007401 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2068(3) 0.85123(10) -0.2834(3) 0.0294(7) Uani 1 1 d . . . . .
H17A H 0.288849 0.855908 -0.280277 0.044 Uiso 1 1 calc R U . . .
H17B H 0.146433 0.862441 -0.352093 0.044 Uiso 1 1 calc R U . . .
H17C H 0.193166 0.821710 -0.280185 0.044 Uiso 1 1 calc R U . . .
C18 C -0.0089(4) 0.80439(11) -0.1936(3) 0.0404(9) Uani 1 1 d . . . . .
H18A H 0.063726 0.788310 -0.184134 0.061 Uiso 1 1 calc R U . . .
H18B H -0.081749 0.789952 -0.243666 0.061 Uiso 1 1 calc R U . . .
H18C H -0.013463 0.808003 -0.122261 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3264(3) 0.91513(10) 0.2450(3) 0.0235(6) Uani 1 1 d . . . . .
H19A H 0.254984 0.903445 0.254300 0.028 Uiso 1 1 calc R U . . .
H19B H 0.380146 0.927711 0.315675 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3944(3) 0.88105(10) 0.2179(3) 0.0261(7) Uani 1 1 d . . . . .
H20 H 0.334980 0.863283 0.159588 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4583(3) 0.85585(10) 0.3198(3) 0.0268(7) Uani 1 1 d . . . . .
H21A H 0.499892 0.874498 0.382526 0.032 Uiso 1 1 calc R U . . .
H21B H 0.396998 0.839971 0.335710 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6524(3) 0.82332(11) 0.4177(3) 0.0312(7) Uani 1 1 d . . . . .
H22A H 0.700550 0.798569 0.418341 0.037 Uiso 1 1 calc R U . . .
H22B H 0.621353 0.820204 0.475835 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7327(3) 0.86072(11) 0.4406(3) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.8047(3) 0.87326(13) 0.5457(3) 0.0393(9) Uani 1 1 d . . . . .
H24 H 0.801206 0.859374 0.607125 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8816(4) 0.90608(14) 0.5608(4) 0.0477(11) Uani 1 1 d . . . . .
H25 H 0.931979 0.915084 0.632769 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8851(3) 0.92587(13) 0.4702(4) 0.0462(10) Uani 1 1 d . . . . .
H26 H 0.937893 0.948566 0.478894 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8102(3) 0.91197(11) 0.3665(3) 0.0364(8) Uani 1 1 d . . . . .
H27 H 0.812445 0.925295 0.303871 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4957(4) 0.78729(11) 0.2640(3) 0.0331(8) Uani 1 1 d . . . . .
H28A H 0.427992 0.781176 0.286292 0.040 Uiso 1 1 calc R U . . .
H28B H 0.558195 0.765664 0.295065 0.040 Uiso 1 1 calc R U . . .
C29 C 0.4486(3) 0.78623(10) 0.1412(3) 0.0274(7) Uani 1 1 d . . . . .
C30 C 0.3689(3) 0.75620(11) 0.0800(3) 0.0348(8) Uani 1 1 d . . . . .
H30 H 0.336251 0.736861 0.114274 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3375(3) 0.75479(11) -0.0316(3) 0.0350(8) Uani 1 1 d . . . . .
H31 H 0.283310 0.734281 -0.075199 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3854(3) 0.78336(11) -0.0792(3) 0.0329(8) Uani 1 1 d . . . . .
H32 H 0.364691 0.782788 -0.156063 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4634(3) 0.81269(10) -0.0145(3) 0.0275(7) Uani 1 1 d . . . . .
H33 H 0.496077 0.832463 -0.047686 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7683(3) 0.87893(11) 0.0711(3) 0.0366(8) Uani 1 1 d . . . . .
H34A H 0.808762 0.852579 0.097639 0.055 Uiso 1 1 calc R U . . .
H34B H 0.826840 0.901278 0.101903 0.055 Uiso 1 1 calc R U . . .
H34C H 0.736865 0.879708 -0.009256 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0254(5) 0.79747(18) 0.4569(4) 0.0769(18) Uani 1 1 d . . . . .
H35A H 1.109971 0.805600 0.500321 0.115 Uiso 1 1 calc R U . . .
H35B H 1.023875 0.769861 0.427210 0.115 Uiso 1 1 calc R U . . .
H35C H 0.979910 0.797537 0.503719 0.115 Uiso 1 1 calc R U . . .
N1 N 0.2844(2) 0.94736(8) 0.1597(2) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.4942(2) 0.98787(8) 0.2266(2) 0.0207(5) Uani 1 1 d . . . . .
N3 N 0.2751(2) 0.91559(7) -0.0303(2) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.5490(2) 0.82717(8) 0.3097(2) 0.0243(5) Uani 1 1 d . . . . .
N5 N 0.7346(2) 0.88017(9) 0.3525(2) 0.0293(6) Uani 1 1 d . . . . .
N6 N 0.4950(2) 0.81423(8) 0.0944(2) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.48130(17) 0.89729(6) 0.17920(16) 0.0182(4) Uani 1 1 d . . . . .
O2 O 0.6139(2) 1.06596(7) 0.49153(18) 0.0286(5) Uani 1 1 d . . . . .
O3 O -0.0017(2) 0.84367(7) -0.23850(18) 0.0287(5) Uani 1 1 d . . . . .
O4 O 0.8483(2) 0.98667(11) 0.2015(2) 0.0531(8) Uani 1 1 d . . . . .
O5 O 1.0366(3) 1.00997(13) 0.3224(3) 0.0820(13) Uani 1 1 d . . . . .
O6 O 0.9955(3) 1.00407(11) 0.1361(3) 0.0654(10) Uani 1 1 d . . . . .
O7 O 1.0253(3) 0.94678(9) 0.2470(3) 0.0579(8) Uani 1 1 d . . . . .
O8 O 0.1772(3) 0.76048(9) 0.2039(2) 0.0499(7) Uani 1 1 d . . . . .
O9 O 0.1507(3) 0.81966(10) 0.0994(3) 0.0631(10) Uani 1 1 d . . . . .
O10 O -0.0080(3) 0.79551(11) 0.1443(3) 0.0636(9) Uani 1 1 d . . . . .
O11 O 0.1634(3) 0.82343(10) 0.2816(3) 0.0643(9) Uani 1 1 d . . . . .
O12 O 0.33418(19) 1.00034(6) 0.00673(18) 0.022 Uani 1 1 d D . . . .
H12A H 0.394(2) 1.0185(9) 0.003(3) 0.034 Uiso 1 1 d D U . . .
H12B H 0.270(2) 1.0008(11) -0.0645(19) 0.034 Uiso 1 1 d D U . . .
O13 O 0.53653(18) 0.94797(6) 0.03045(18) 0.0220(4) Uani 1 1 d . . . . .
H13 H 0.577232 0.926233 0.049903 0.033 Uiso 1 1 calc R U . . .
O14 O 0.6707(2) 0.88357(7) 0.1041(2) 0.0279(5) Uani 1 1 d . . . . .
O15 O 0.7428(2) 0.80997(8) 0.2373(2) 0.039 Uani 1 1 d D . . . .
H15A H 0.733(3) 0.7871(9) 0.192(3) 0.058 Uiso 1 1 d D U . . .
H15B H 0.827(2) 0.8102(12) 0.286(3) 0.058 Uiso 1 1 d D U . . .
O16A O 0.5289(8) 0.8358(3) 0.6074(5) 0.093(3) Uani 0.690(11) 1 d . . P A 1
O17A O 0.5551(11) 0.87932(18) 0.7482(7) 0.111(4) Uani 0.690(11) 1 d . . P A 1
O18A O 0.5161(10) 0.8176(3) 0.7667(8) 0.099(4) Uani 0.690(11) 1 d . . P A 1
O19A O 0.7010(5) 0.8314(3) 0.7613(8) 0.123(4) Uani 0.690(11) 1 d . . P A 1
O20 O 0.9728(4) 0.82470(14) 0.3719(4) 0.0893(13) Uani 1 1 d . . . . .
H20A H 0.909656 0.834647 0.374893 0.134 Uiso 1 1 calc R U . . .
O22 O 0.7814(5) 0.76951(15) 0.9553(4) 0.108 Uani 1 1 d D . . . .
H22C H 0.757(4) 0.773(2) 1.015(2) 0.161 Uiso 1 1 d D U . . .
H22D H 0.851(3) 0.7518(14) 0.985(4) 0.161 Uiso 1 1 d D U . . .
Cl1A Cl 0.5781(3) 0.84037(11) 0.7236(3) 0.0346(6) Uani 0.690(11) 1 d . . P A 1
Cl3 Cl 0.97616(6) 0.98754(3) 0.22542(6) 0.02697(17) Uani 1 1 d . . . . .
Fe1 Fe 0.41869(3) 0.94907(2) 0.08791(3) 0.01703(10) Uani 1 1 d . . . . .
Fe2 Fe 0.61673(4) 0.85762(2) 0.19744(4) 0.02189(11) Uani 1 1 d . . . . .
Cl4 Cl 0.12045(7) 0.79953(3) 0.18016(8) 0.0362(2) 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 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1591 '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
O18B Cl1B O16B 93.8(12) . . ?
O18B Cl1B O17B 98.0(17) . . ?
O16B Cl1B O17B 115.6(11) . . ?
O18B Cl1B O19B 130.2(13) . . ?
O16B Cl1B O19B 113.3(10) . . ?
O17B Cl1B O19B 105.6(16) . . ?
N1 C1 C2 109.6(2) . . ?
N2 C2 C3 121.9(3) . . ?
N2 C2 C1 115.1(3) . . ?
C3 C2 C1 123.0(3) . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C8 122.1(3) . . ?
C4 C3 C8 120.2(3) . . ?
O2 C4 C3 116.8(3) . . ?
O2 C4 C5 122.4(3) . . ?
C3 C4 C5 120.7(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C7 119.6(3) . . ?
C4 C5 C7 123.4(3) . . ?
N2 C6 C5 123.8(3) . . ?
N1 C10 C11 111.6(2) . . ?
N3 C11 C12 122.6(3) . . ?
N3 C11 C10 116.3(3) . . ?
C12 C11 C10 121.0(3) . . ?
C13 C12 C11 116.6(3) . . ?
C13 C12 C16 121.8(3) . . ?
C11 C12 C16 121.6(3) . . ?
O3 C13 C12 120.6(3) . . ?
O3 C13 C14 117.6(3) . . ?
C12 C13 C14 121.7(3) . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C17 122.3(3) . . ?
C13 C14 C17 121.2(3) . . ?
N3 C15 C14 122.8(3) . . ?
N1 C19 C20 113.0(2) . . ?
O1 C20 C21 110.1(2) . . ?
O1 C20 C19 110.8(3) . . ?
C21 C20 C19 108.4(3) . . ?
N4 C21 C20 113.0(3) . . ?
N4 C22 C23 110.2(3) . . ?
N5 C23 C24 121.5(3) . . ?
N5 C23 C22 116.1(3) . . ?
C24 C23 C22 122.3(3) . . ?
C25 C24 C23 119.3(4) . . ?
C24 C25 C26 119.4(4) . . ?
C27 C26 C25 118.7(4) . . ?
N5 C27 C26 121.5(4) . . ?
N4 C28 C29 112.4(3) . . ?
N6 C29 C30 121.7(3) . . ?
N6 C29 C28 116.4(3) . . ?
C30 C29 C28 121.7(3) . . ?
C31 C30 C29 118.9(3) . . ?
C32 C31 C30 119.4(3) . . ?
C33 C32 C31 119.2(3) . . ?
N6 C33 C32 121.8(3) . . ?
C10 N1 C19 111.6(2) . . ?
C10 N1 C1 111.9(2) . . ?
C19 N1 C1 108.9(2) . . ?
C10 N1 Fe1 110.28(18) . . ?
C19 N1 Fe1 105.74(17) . . ?
C1 N1 Fe1 108.17(17) . . ?
C6 N2 C2 119.0(3) . . ?
C6 N2 Fe1 124.2(2) . . ?
C2 N2 Fe1 116.8(2) . . ?
C11 N3 C15 119.6(3) . . ?
C11 N3 Fe1 117.5(2) . . ?
C15 N3 Fe1 122.90(19) . . ?
C28 N4 C22 112.5(3) . . ?
C28 N4 C21 112.5(3) . . ?
C22 N4 C21 109.0(3) . . ?
C28 N4 Fe2 109.6(2) . . ?
C22 N4 Fe2 107.67(19) . . ?
C21 N4 Fe2 105.15(18) . . ?
C23 N5 C27 119.5(3) . . ?
C23 N5 Fe2 116.7(2) . . ?
C27 N5 Fe2 123.7(2) . . ?
C33 N6 C29 119.0(3) . . ?
C33 N6 Fe2 123.3(2) . . ?
C29 N6 Fe2 117.6(2) . . ?
C20 O1 Fe2 112.74(17) . . ?
C20 O1 Fe1 111.87(17) . . ?
Fe2 O1 Fe1 133.61(10) . . ?
C4 O2 C9A 119.8(3) . . ?
C4 O2 C9B 114.8(9) . . ?
C13 O3 C18 113.9(3) . . ?
C34 O14 Fe2 136.7(2) . . ?
O18A Cl1A O17A 102.3(7) . . ?
O18A Cl1A O19A 115.1(7) . . ?
O17A Cl1A O19A 113.4(6) . . ?
O18A Cl1A O16A 110.5(6) . . ?
O17A Cl1A O16A 108.8(5) . . ?
O19A Cl1A O16A 106.6(6) . . ?
O5 Cl3 O6 112.1(3) . . ?
O5 Cl3 O7 106.2(2) . . ?
O6 Cl3 O7 109.27(19) . . ?
O5 Cl3 O4 108.9(2) . . ?
O6 Cl3 O4 110.19(18) . . ?
O7 Cl3 O4 110.0(2) . . ?
O13 Fe1 O12 95.54(9) . . ?
O13 Fe1 O1 94.04(9) . . ?
O12 Fe1 O1 170.40(8) . . ?
O13 Fe1 N3 102.17(9) . . ?
O12 Fe1 N3 86.94(9) . . ?
O1 Fe1 N3 90.57(9) . . ?
O13 Fe1 N2 103.96(10) . . ?
O12 Fe1 N2 85.30(9) . . ?
O1 Fe1 N2 92.86(9) . . ?
N3 Fe1 N2 153.32(10) . . ?
O13 Fe1 N1 177.01(10) . . ?
O12 Fe1 N1 87.45(9) . . ?
O1 Fe1 N1 82.97(8) . . ?
N3 Fe1 N1 77.76(9) . . ?
N2 Fe1 N1 76.42(9) . . ?
O14 Fe2 O1 96.34(9) . . ?
O14 Fe2 O15 95.68(10) . . ?
O1 Fe2 O15 167.97(9) . . ?
O14 Fe2 N6 102.26(11) . . ?
O1 Fe2 N6 92.24(9) . . ?
O15 Fe2 N6 84.63(11) . . ?
O14 Fe2 N5 102.87(11) . . ?
O1 Fe2 N5 94.82(10) . . ?
O15 Fe2 N5 83.06(11) . . ?
N6 Fe2 N5 152.93(11) . . ?
O14 Fe2 N4 178.95(10) . . ?
O1 Fe2 N4 82.61(9) . . ?
O15 Fe2 N4 85.37(10) . . ?
N6 Fe2 N4 77.87(10) . . ?
N5 Fe2 N4 77.19(11) . . ?
O8 Cl4 O10 110.5(2) . . ?
O8 Cl4 O9 109.7(2) . . ?
O10 Cl4 O9 111.1(2) . . ?
O8 Cl4 O11 108.29(19) . . ?
O10 Cl4 O11 106.9(2) . . ?
O9 Cl4 O11 110.4(2) . . ?
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
Cl1B O18B 1.376(19) . ?
Cl1B O16B 1.403(16) . ?
Cl1B O17B 1.44(2) . ?
Cl1B O19B 1.471(17) . ?
C9B O2 1.451(16) . ?
C1 N1 1.488(4) . ?
C1 C2 1.509(4) . ?
C2 N2 1.356(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.396(4) . ?
C3 C8 1.500(4) . ?
C4 O2 1.354(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.378(4) . ?
C5 C7 1.514(4) . ?
C6 N2 1.334(4) . ?
C9A O2 1.442(5) . ?
C10 N1 1.471(4) . ?
C10 C11 1.505(4) . ?
C11 N3 1.332(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.391(4) . ?
C12 C16 1.504(4) . ?
C13 O3 1.362(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.384(4) . ?
C14 C17 1.495(4) . ?
C15 N3 1.343(4) . ?
C18 O3 1.430(4) . ?
C19 N1 1.478(4) . ?
C19 C20 1.505(4) . ?
C20 O1 1.437(3) . ?
C20 C21 1.504(4) . ?
C21 N4 1.481(4) . ?
C22 N4 1.477(4) . ?
C22 C23 1.506(5) . ?
C23 N5 1.342(4) . ?
C23 C24 1.377(5) . ?
C24 C25 1.374(6) . ?
C25 C26 1.383(6) . ?
C26 C27 1.384(6) . ?
C27 N5 1.340(4) . ?
C28 N4 1.468(4) . ?
C28 C29 1.500(5) . ?
C29 N6 1.345(4) . ?
C29 C30 1.381(5) . ?
C30 C31 1.378(5) . ?
C31 C32 1.376(5) . ?
C32 C33 1.372(5) . ?
C33 N6 1.344(4) . ?
C34 O14 1.414(4) . ?
C35 O20 1.375(7) . ?
N1 Fe1 2.179(2) . ?
N2 Fe1 2.116(2) . ?
N3 Fe1 2.110(2) . ?
N4 Fe2 2.203(3) . ?
N5 Fe2 2.108(3) . ?
N6 Fe2 2.098(3) . ?
O1 Fe2 2.013(2) . ?
O1 Fe1 2.038(2) . ?
O4 Cl3 1.435(2) . ?
O5 Cl3 1.404(3) . ?
O6 Cl3 1.407(3) . ?
O7 Cl3 1.435(3) . ?
O8 Cl4 1.418(3) . ?
O9 Cl4 1.424(3) . ?
O10 Cl4 1.423(3) . ?
O11 Cl4 1.461(3) . ?
O12 Fe1 2.026(2) . ?
O13 Fe1 1.859(2) . ?
O14 Fe2 1.824(2) . ?
O15 Fe2 2.082(2) . ?
O16A Cl1A 1.424(7) . ?
O17A Cl1A 1.367(7) . ?
O18A Cl1A 1.332(8) . ?
O19A Cl1A 1.384(7) . ?
