#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:46:05 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566368.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_1566368
loop_
_publ_author_name
'Rohde, Gregory T.'
'Xue, Genqiang'
'Que, Jr, Lawrence'
_publ_section_title
;
 Explorations of the nonheme high-valent iron-oxo landscape: crystal
 structure of a synthetic complex with an [FeIV2(μ-O)₂]
 diamond core relevant to the chemistry of sMMOH.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              109
_journal_page_last               128
_journal_paper_doi               10.1039/d1fd00066g
_journal_volume                  234
_journal_year                    2022
_chemical_formula_moiety
'C54 H72 Fe2 N8 O8, 3(Cl O4), 2(C4 H7 N), 2(H2 O)'
_chemical_formula_sum            'C62 H90 Cl3 Fe2 N10 O22'
_chemical_formula_weight         1545.48
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-24 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.110(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.9262(12)
_cell_length_b                   11.1080(4)
_cell_length_c                   22.8446(10)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.93
_cell_measurement_theta_min      3.28
_cell_volume                     6841.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXP'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14758
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.664
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_min         3.278
_exptl_absorpt_coefficient_mu    5.190
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0870
_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)+(0.1548P)²+6.3536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3441
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1fd00066g2.cif
_cod_data_source_block           13307_0m
_cod_depositor_comments
'Adding full bibliography for 1566366--1566368.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566368
_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.
;
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 0.03321(4) 0.06670(9) 0.03589(5) 0.0403(3) Uani 1 1 d . . . . .
O1 O 0.01750(16) -0.0890(4) 0.0322(2) 0.0432(11) Uani 1 1 d . . . . .
N1 N 0.0505(2) 0.2428(5) 0.0376(3) 0.0428(13) Uani 1 1 d . . . . .
N2 N 0.08429(19) 0.0591(5) -0.0109(2) 0.0405(12) Uani 1 1 d . . . . .
N3 N 0.0900(2) 0.0565(5) 0.1094(3) 0.0460(14) Uani 1 1 d . . . . .
N4 N -0.0061(2) 0.1216(5) 0.0917(2) 0.0434(13) Uani 1 1 d . . . . .
C1 C 0.0610(3) 0.2672(6) -0.0216(3) 0.0452(16) Uani 1 1 d . . . . .
H1A H 0.0788 0.3447 -0.0199 0.054 Uiso 1 1 calc R U . . .
H1B H 0.0296 0.2726 -0.0539 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0926(2) 0.1653(6) -0.0351(3) 0.0430(16) Uani 1 1 d . . . . .
C3 C 0.1260(3) 0.1775(6) -0.0683(3) 0.0510(18) Uani 1 1 d . . . . .
C4 C 0.1532(3) 0.0747(7) -0.0759(4) 0.0541(19) Uani 1 1 d . . . . .
C5 C 0.1455(3) -0.0350(6) -0.0501(4) 0.0505(18) Uani 1 1 d . . . . .
C6 C 0.1105(2) -0.0378(6) -0.0170(3) 0.0423(16) Uani 1 1 d . . . . .
H6A H 0.1051 -0.1108 0.0019 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1349(3) 0.2957(7) -0.0969(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.1498 0.3536 -0.0649 0.100 Uiso 1 1 calc R U . . .
H7B H 0.1033 0.3275 -0.1214 0.100 Uiso 1 1 calc R U . . .
H7C H 0.1574 0.2826 -0.1228 0.100 Uiso 1 1 calc R U . . .
O2 O 0.1865(2) 0.0815(5) -0.1097(3) 0.0678(16) Uani 1 1 d . . . . .
C8 C 0.2362(4) 0.1073(12) -0.0766(7) 0.121(5) Uani 1 1 d . . . . .
H8A H 0.2584 0.0965 -0.1031 0.182 Uiso 1 1 calc R U . . .
H8B H 0.2460 0.0525 -0.0419 0.182 Uiso 1 1 calc R U . . .
H8C H 0.2383 0.1906 -0.0620 0.182 Uiso 1 1 calc R U . . .
C9 C 0.1734(3) -0.1473(7) -0.0577(4) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.1635 -0.2133 -0.0349 0.088 Uiso 1 1 calc R U . . .
H9B H 0.2091 -0.1329 -0.0424 0.088 Uiso 1 1 calc R U . . .
H9C H 0.1657 -0.1688 -0.1007 0.088 Uiso 1 1 calc R U . . .
C10 C 0.0953(3) 0.2691(6) 0.0888(3) 0.0491(17) Uani 1 1 d . . . . .
H10A H 0.0867 0.3314 0.1154 0.059 Uiso 1 1 calc R U . . .
H10B H 0.1219 0.3019 0.0721 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1145(3) 0.1582(6) 0.1264(3) 0.0467(17) Uani 1 1 d . . . . .
C12 C 0.1566(3) 0.1610(7) 0.1739(4) 0.0560(19) Uani 1 1 d . . . . .
C13 C 0.1719(3) 0.0521(8) 0.2037(4) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.1462(3) -0.0537(7) 0.1880(3) 0.0560(19) Uani 1 1 d . . . . .
C15 C 0.1047(3) -0.0462(6) 0.1390(3) 0.0485(17) Uani 1 1 d . . . . .
H15A H 0.0860 -0.1171 0.1260 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1863(3) 0.2738(8) 0.1882(4) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.1802 0.3246 0.1519 0.115 Uiso 1 1 calc R U . . .
H16B H 0.2217 0.2536 0.2014 0.115 Uiso 1 1 calc R U . . .
H16C H 0.1766 0.3173 0.2206 0.115 Uiso 1 1 calc R U . . .
O3 O 0.2161(3) 0.0451(7) 0.2480(4) 0.116(3) Uani 1 1 d . . . . .
C17 C 0.2215(5) 0.0979(14) 0.2988(6) 0.122(5) Uani 1 1 d . . . . .
H17A H 0.2546 0.0803 0.3250 0.183 Uiso 1 1 calc R U . . .
H17B H 0.1963 0.0689 0.3182 0.183 Uiso 1 1 calc R U . . .
H17C H 0.2179 0.1850 0.2923 0.183 Uiso 1 1 calc R U . . .
C18 C 0.1607(3) -0.1713(8) 0.2212(4) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.1775 -0.1549 0.2637 0.110 Uiso 1 1 calc R U . . .
H18B H 0.1830 -0.2157 0.2023 0.110 Uiso 1 1 calc R U . . .
H18C H 0.1308 -0.2194 0.2190 0.110 Uiso 1 1 calc R U . . .
C19 C 0.0052(3) 0.3086(6) 0.0445(3) 0.0481(17) Uani 1 1 d . . . . .
H19A H -0.0195 0.3151 0.0047 0.058 Uiso 1 1 calc R U . . .
H19B H 0.0143 0.3909 0.0601 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0166(3) 0.2392(6) 0.0884(3) 0.0471(17) Uani 1 1 d . . . . .
C21 C -0.0466(3) 0.2941(7) 0.1225(3) 0.0511(18) Uani 1 1 d . . . . .
C22 C -0.0625(3) 0.2198(7) 0.1625(3) 0.0530(19) Uani 1 1 d . . . . .
C23 C -0.0506(3) 0.0972(7) 0.1678(3) 0.0485(18) Uani 1 1 d . . . . .
C24 C -0.0225(3) 0.0528(7) 0.1311(3) 0.0489(17) Uani 1 1 d . . . . .
H24A H -0.0142 -0.0303 0.1338 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0604(3) 0.4243(7) 0.1144(4) 0.061(2) Uani 1 1 d . . . . .
H25A H -0.0832 0.4443 0.1390 0.092 Uiso 1 1 calc R U . . .
H25B H -0.0766 0.4401 0.0716 0.092 Uiso 1 1 calc R U . . .
H25C H -0.0304 0.4737 0.1272 0.092 Uiso 1 1 calc R U . . .
O4 O -0.09352(19) 0.2661(5) 0.1945(2) 0.0617(14) Uani 1 1 d . . . . .
C26 C -0.0682(3) 0.3199(9) 0.2517(4) 0.076(3) Uani 1 1 d . . . . .
H26A H -0.0920 0.3647 0.2680 0.114 Uiso 1 1 calc R U . . .
H26B H -0.0425 0.3750 0.2455 0.114 Uiso 1 1 calc R U . . .
H26C H -0.0528 0.2566 0.2803 0.114 Uiso 1 1 calc R U . . .
C27 C -0.0701(3) 0.0162(8) 0.2100(4) 0.059(2) Uani 1 1 d . . . . .
H27A H -0.0621 -0.0678 0.2035 0.088 Uiso 1 1 calc R U . . .
H27B H -0.1062 0.0255 0.2016 0.088 Uiso 1 1 calc R U . . .
H27C H -0.0546 0.0388 0.2522 0.088 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15333(8) 0.60578(19) 0.06256(10) 0.0582(6) Uani 0.907(4) 1 d D . P A 1
O5 O 0.19730(19) 0.6745(6) 0.0694(3) 0.115(3) Uani 0.907(4) 1 d D . P A 1
O6 O 0.1516(2) 0.5134(6) 0.0191(3) 0.107(3) Uani 0.907(4) 1 d D . P A 1
O7 O 0.1539(2) 0.5522(5) 0.1191(2) 0.078(2) Uani 0.907(4) 1 d D . P A 1
O8 O 0.11140(19) 0.6813(5) 0.0434(3) 0.088(2) Uani 0.907(4) 1 d D . P A 1
Cl1' Cl 0.1236(7) 0.5849(17) 0.0739(9) 0.0582(6) Uani 0.093(4) 1 d D . P A 2
O5' O 0.0729(9) 0.568(4) 0.044(2) 0.115(3) Uani 0.093(4) 1 d D . P A 2
O6' O 0.1533(18) 0.518(5) 0.044(2) 0.107(3) Uani 0.093(4) 1 d D . P A 2
O7' O 0.1325(19) 0.544(5) 0.1347(12) 0.078(2) Uani 0.093(4) 1 d D . P A 2
O8' O 0.1359(18) 0.709(2) 0.074(3) 0.088(2) Uani 0.093(4) 1 d D . P A 2
Cl2 Cl 0.0000 0.6920(3) 0.2500 0.0803(10) Uani 0.919(15) 2 d DS T P B 1
O9 O 0.04248(14) 0.6186(5) 0.2564(5) 0.187(6) Uani 0.919(15) 1 d D . P B 1
O10 O 0.0056(4) 0.7652(5) 0.30223(17) 0.128(4) Uani 0.919(15) 1 d D . P B 1
Cl2' Cl 0.0000 0.6922(9) 0.2500 0.0803(10) Uani 0.081(15) 2 d DS T P B 2
O9' O 0.0307(17) 0.6186(13) 0.2951(15) 0.187(6) Uani 0.081(15) 1 d D . P B 2
O10' O -0.0299(17) 0.7659(12) 0.277(3) 0.128(4) Uani 0.081(15) 1 d D . P B 2
O11 O 0.0507(4) 0.5538(9) 0.1297(5) 0.173(5) Uani 1 1 d . . . . .
H11A H 0.0789 0.5711 0.1314 0.208 Uiso 1 1 d R U . . .
H11B H 0.0489 0.5721 0.1646 0.208 Uiso 1 1 d R U . . .
N5 N 0.288(8) 0.374(9) -0.075(11) 0.092(8) Uani 0.314(16) 1 d D . P C 1
C28 C 0.2699(17) 0.463(4) -0.094(3) 0.077(6) Uani 0.314(16) 1 d D . P C 1
C29 C 0.2501(12) 0.575(3) -0.1122(19) 0.096(5) Uani 0.314(16) 1 d D . P C 1
H29A H 0.2655 0.6091 -0.1429 0.115 Uiso 0.314(16) 1 calc R U P C 1
H29B H 0.2555 0.6307 -0.0774 0.115 Uiso 0.314(16) 1 calc R U P C 1
C30 C 0.1928(13) 0.552(4) -0.140(2) 0.144(9) Uani 0.314(16) 1 d D . P C 1
H30A H 0.1792 0.5269 -0.1062 0.173 Uiso 0.314(16) 1 calc R U P C 1
H30B H 0.1779 0.6310 -0.1541 0.173 Uiso 0.314(16) 1 calc R U P C 1
C31 C 0.171(2) 0.462(7) -0.193(3) 0.120(8) Uani 0.314(16) 1 d D . P C 1
H31A H 0.1645 0.5050 -0.2316 0.144 Uiso 0.314(16) 1 calc R U P C 1
H31B H 0.1408 0.4267 -0.1874 0.144 Uiso 0.314(16) 1 calc R U P C 1
H31C H 0.1957 0.3982 -0.1924 0.144 Uiso 0.314(16) 1 calc R U P C 1
N5' N 0.286(4) 0.391(4) -0.070(5) 0.092(8) Uani 0.686(16) 1 d D . P C 2
C28' C 0.2595(8) 0.4690(19) -0.0809(9) 0.077(6) Uani 0.686(16) 1 d D . P C 2
C29' C 0.2294(6) 0.5696(17) -0.0920(8) 0.096(5) Uani 0.686(16) 1 d D . P C 2
H29C H 0.2483 0.6427 -0.0752 0.115 Uiso 0.686(16) 1 calc R U P C 2
H29D H 0.2012 0.5606 -0.0736 0.115 Uiso 0.686(16) 1 calc R U P C 2
C30' C 0.2103(9) 0.5778(16) -0.1635(9) 0.144(9) Uani 0.686(16) 1 d D . P C 2
H30C H 0.1889 0.6501 -0.1724 0.173 Uiso 0.686(16) 1 calc R U P C 2
H30D H 0.2398 0.5950 -0.1785 0.173 Uiso 0.686(16) 1 calc R U P C 2
C31' C 0.1816(11) 0.475(3) -0.2039(11) 0.120(8) Uani 0.686(16) 1 d D . P C 2
H31D H 0.1936 0.4670 -0.2403 0.144 Uiso 0.686(16) 1 calc R U P C 2
H31E H 0.1461 0.4940 -0.2157 0.144 Uiso 0.686(16) 1 calc R U P C 2
H31F H 0.1869 0.3992 -0.1812 0.144 Uiso 0.686(16) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O1 Fe1 O1 88.0(2) . 5 ?
O1 Fe1 N4 99.1(2) . . ?
O1 Fe1 N4 94.0(2) 5 . ?
O1 Fe1 N3 96.7(2) . . ?
O1 Fe1 N3 175.3(2) 5 . ?
N4 Fe1 N3 85.9(2) . . ?
O1 Fe1 N2 97.8(2) . . ?
O1 Fe1 N2 93.0(2) 5 . ?
N4 Fe1 N2 162.0(2) . . ?
N3 Fe1 N2 85.8(2) . . ?
O1 Fe1 N1 178.5(2) . . ?
O1 Fe1 N1 90.8(2) 5 . ?
N4 Fe1 N1 81.9(2) . . ?
N3 Fe1 N1 84.5(2) . . ?
N2 Fe1 N1 81.4(2) . . ?
O1 Fe1 Fe1 44.71(15) . 5 ?
O1 Fe1 Fe1 43.27(14) 5 5 ?
N4 Fe1 Fe1 99.03(17) . 5 ?
N3 Fe1 Fe1 141.39(18) . 5 ?
N2 Fe1 Fe1 97.47(17) . 5 ?
N1 Fe1 Fe1 134.05(17) . 5 ?
Fe1 O1 Fe1 92.0(2) . 5 ?
C1 N1 C10 110.6(5) . . ?
C1 N1 C19 112.2(5) . . ?
C10 N1 C19 112.1(6) . . ?
C1 N1 Fe1 105.3(4) . . ?
C10 N1 Fe1 110.5(4) . . ?
C19 N1 Fe1 105.7(4) . . ?
C6 N2 C2 120.6(6) . . ?
C6 N2 Fe1 125.5(5) . . ?
C2 N2 Fe1 113.9(4) . . ?
C11 N3 C15 120.7(6) . . ?
C11 N3 Fe1 115.9(5) . . ?
C15 N3 Fe1 123.3(5) . . ?
C20 N4 C24 118.9(6) . . ?
C20 N4 Fe1 114.5(5) . . ?
C24 N4 Fe1 126.6(5) . . ?
N1 C1 C2 108.2(5) . . ?
N2 C2 C3 122.2(6) . . ?
N2 C2 C1 113.6(6) . . ?
C3 C2 C1 124.2(6) . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 C7 122.8(6) . . ?
C4 C3 C7 119.8(7) . . ?
O2 C4 C5 119.5(7) . . ?
O2 C4 C3 119.7(7) . . ?
C5 C4 C3 120.7(7) . . ?
C6 C5 C4 117.3(6) . . ?
C6 C5 C9 120.4(7) . . ?
C4 C5 C9 122.3(7) . . ?
N2 C6 C5 121.7(6) . . ?
C4 O2 C8 115.2(8) . . ?
N1 C10 C11 112.5(6) . . ?
N3 C11 C12 121.4(7) . . ?
N3 C11 C10 116.5(6) . . ?
C12 C11 C10 122.1(7) . . ?
C11 C12 C13 117.0(7) . . ?
C11 C12 C16 120.3(7) . . ?
C13 C12 C16 122.5(7) . . ?
C14 C13 O3 116.7(7) . . ?
C14 C13 C12 122.6(7) . . ?
O3 C13 C12 120.5(7) . . ?
C13 C14 C15 115.4(7) . . ?
C13 C14 C18 123.7(7) . . ?
C15 C14 C18 121.0(7) . . ?
N3 C15 C14 122.9(7) . . ?
C17 O3 C13 120.9(11) . . ?
N1 C19 C20 108.5(6) . . ?
N4 C20 C21 122.7(7) . . ?
N4 C20 C19 114.5(6) . . ?
C21 C20 C19 122.8(6) . . ?
C22 C21 C20 116.2(7) . . ?
C22 C21 C25 122.7(7) . . ?
C20 C21 C25 121.1(7) . . ?
O4 C22 C21 118.9(7) . . ?
O4 C22 C23 119.3(7) . . ?
C21 C22 C23 121.6(7) . . ?
C24 C23 C22 117.2(7) . . ?
C24 C23 C27 121.9(7) . . ?
C22 C23 C27 120.8(7) . . ?
N4 C24 C23 123.2(7) . . ?
C22 O4 C26 114.1(6) . . ?
O8 Cl1 O7 110.0(3) . . ?
O8 Cl1 O5 109.7(3) . . ?
O7 Cl1 O5 108.7(3) . . ?
O8 Cl1 O6 109.7(3) . . ?
O7 Cl1 O6 108.9(3) . . ?
O5 Cl1 O6 109.7(3) . . ?
O5' Cl1' O8' 109.6(4) . . ?
O5' Cl1' O7' 109.5(4) . . ?
O8' Cl1' O7' 109.5(4) . . ?
O5' Cl1' O6' 109.4(4) . . ?
O8' Cl1' O6' 109.5(4) . . ?
O7' Cl1' O6' 109.3(4) . . ?
O9 Cl2 O9 109.6(5) 2 . ?
O9 Cl2 O10 108.8(2) 2 . ?
O9 Cl2 O10 109.8(3) . . ?
O9 Cl2 O10 109.8(3) 2 2 ?
O9 Cl2 O10 108.8(2) . 2 ?
O10 Cl2 O10 110.1(4) . 2 ?
O9' Cl2' O9' 109.5(7) 2 . ?
O9' Cl2' O10' 109.4(3) 2 2 ?
O9' Cl2' O10' 109.5(2) . 2 ?
O9' Cl2' O10' 109.5(2) 2 . ?
O9' Cl2' O10' 109.4(3) . . ?
O10' Cl2' O10' 109.5(7) 2 . ?
N5 C28 C29 175(10) . . ?
C28 C29 C30 105.1(15) . . ?
C31 C30 C29 124.1(17) . . ?
N5' C28' C29' 176(5) . . ?
C28' C29' C30' 105.1(14) . . ?
C31' C30' C29' 123.6(15) . . ?
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 O1 1.781(4) . ?
Fe1 O1 1.827(5) 5 ?
Fe1 N4 1.983(6) . ?
Fe1 N3 1.989(6) . ?
Fe1 N2 1.996(5) . ?
Fe1 N1 2.012(6) . ?
Fe1 Fe1 2.596(2) 5 ?
O1 Fe1 1.827(5) 5 ?
N1 C1 1.481(9) . ?
N1 C10 1.503(8) . ?
N1 C19 1.504(8) . ?
N2 C6 1.328(8) . ?
N2 C2 1.348(8) . ?
N3 C11 1.327(9) . ?
N3 C15 1.335(9) . ?
N4 C20 1.337(9) . ?
N4 C24 1.349(9) . ?
C1 C2 1.515(9) . ?
C2 C3 1.357(10) . ?
C3 C4 1.406(10) . ?
C3 C7 1.515(10) . ?
C4 O2 1.357(9) . ?
C4 C5 1.395(10) . ?
C5 C6 1.384(10) . ?
C5 C9 1.504(10) . ?
O2 C8 1.427(13) . ?
C10 C11 1.517(10) . ?
C11 C12 1.376(10) . ?
C12 C13 1.399(11) . ?
C12 C16 1.491(11) . ?
C13 C14 1.376(11) . ?
C13 O3 1.379(10) . ?
C14 C15 1.387(10) . ?
C14 C18 1.511(10) . ?
O3 C17 1.274(14) . ?
C19 C20 1.513(10) . ?
C20 C21 1.422(10) . ?
C21 C22 1.388(11) . ?
C21 C25 1.495(10) . ?
C22 O4 1.369(8) . ?
C22 C23 1.400(11) . ?
C23 C24 1.378(10) . ?
C23 C27 1.521(10) . ?
O4 C26 1.444(9) . ?
Cl1 O8 1.414(4) . ?
Cl1 O7 1.419(4) . ?
Cl1 O5 1.419(4) . ?
Cl1 O6 1.420(5) . ?
Cl1' O5' 1.416(5) . ?
Cl1' O8' 1.417(5) . ?
Cl1' O7' 1.418(5) . ?
Cl1' O6' 1.418(5) . ?
Cl2 O9 1.416(4) 2 ?
Cl2 O9 1.416(4) . ?
Cl2 O10 1.418(4) . ?
Cl2 O10 1.418(4) 2 ?
Cl2' O9' 1.417(6) 2 ?
Cl2' O9' 1.417(6) . ?
Cl2' O10' 1.417(6) 2 ?
Cl2' O10' 1.417(6) . ?
N5 C28 1.13(3) . ?
C28 C29 1.382(19) . ?
C29 C30 1.58(2) . ?
C30 C31 1.551(7) . ?
N5' C28' 1.13(3) . ?
C28' C29' 1.382(19) . ?
C29' C30' 1.58(2) . ?
C30' C31' 1.553(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O7 0.80 2.20 2.956(11) 158.3 .
O11 H11B O9 0.84 2.21 3.047(14) 178.7 .
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
O1 Fe1 O1 Fe1 0.000(1) 5 . . 5 ?
N4 Fe1 O1 Fe1 93.7(2) . . . 5 ?
N3 Fe1 O1 Fe1 -179.4(2) . . . 5 ?
N2 Fe1 O1 Fe1 -92.8(2) . . . 5 ?
C10 N1 C1 C2 75.9(7) . . . . ?
C19 N1 C1 C2 -158.1(6) . . . . ?
Fe1 N1 C1 C2 -43.6(6) . . . . ?
C6 N2 C2 C3 2.7(10) . . . . ?
Fe1 N2 C2 C3 179.9(6) . . . . ?
C6 N2 C2 C1 -177.5(6) . . . . ?
Fe1 N2 C2 C1 -0.3(7) . . . . ?
N1 C1 C2 N2 29.9(8) . . . . ?
N1 C1 C2 C3 -150.4(7) . . . . ?
N2 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C3 C4 178.8(7) . . . . ?
N2 C2 C3 C7 178.6(7) . . . . ?
C1 C2 C3 C7 -1.1(12) . . . . ?
C2 C3 C4 O2 178.7(7) . . . . ?
C7 C3 C4 O2 -1.3(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C7 C3 C4 C5 -179.8(8) . . . . ?
O2 C4 C5 C6 -178.8(7) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
O2 C4 C5 C9 0.9(12) . . . . ?
C3 C4 C5 C9 179.4(7) . . . . ?
C2 N2 C6 C5 -2.8(10) . . . . ?
Fe1 N2 C6 C5 -179.7(5) . . . . ?
C4 C5 C6 N2 1.6(11) . . . . ?
C9 C5 C6 N2 -178.1(7) . . . . ?
C5 C4 O2 C8 -88.4(10) . . . . ?
C3 C4 O2 C8 93.1(10) . . . . ?
C1 N1 C10 C11 -118.0(6) . . . . ?
C19 N1 C10 C11 115.9(7) . . . . ?
Fe1 N1 C10 C11 -1.7(7) . . . . ?
C15 N3 C11 C12 1.9(11) . . . . ?
Fe1 N3 C11 C12 -175.2(6) . . . . ?
C15 N3 C11 C10 178.7(6) . . . . ?
Fe1 N3 C11 C10 1.6(8) . . . . ?
N1 C10 C11 N3 0.1(9) . . . . ?
N1 C10 C11 C12 176.9(6) . . . . ?
N3 C11 C12 C13 -0.8(11) . . . . ?
C10 C11 C12 C13 -177.4(7) . . . . ?
N3 C11 C12 C16 173.9(8) . . . . ?
C10 C11 C12 C16 -2.7(12) . . . . ?
C11 C12 C13 C14 -1.3(13) . . . . ?
C16 C12 C13 C14 -175.9(9) . . . . ?
C11 C12 C13 O3 174.1(8) . . . . ?
C16 C12 C13 O3 -0.5(14) . . . . ?
O3 C13 C14 C15 -173.4(8) . . . . ?
C12 C13 C14 C15 2.1(13) . . . . ?
O3 C13 C14 C18 7.2(14) . . . . ?
C12 C13 C14 C18 -177.3(8) . . . . ?
C11 N3 C15 C14 -1.0(11) . . . . ?
Fe1 N3 C15 C14 175.9(6) . . . . ?
C13 C14 C15 N3 -1.0(12) . . . . ?
C18 C14 C15 N3 178.4(7) . . . . ?
C14 C13 O3 C17 -115.4(12) . . . . ?
C12 C13 O3 C17 68.9(14) . . . . ?
C1 N1 C19 C20 153.9(6) . . . . ?
C10 N1 C19 C20 -80.9(7) . . . . ?
Fe1 N1 C19 C20 39.6(6) . . . . ?
C24 N4 C20 C21 -3.5(10) . . . . ?
Fe1 N4 C20 C21 176.6(5) . . . . ?
C24 N4 C20 C19 177.7(6) . . . . ?
Fe1 N4 C20 C19 -2.2(8) . . . . ?
N1 C19 C20 N4 -25.6(8) . . . . ?
N1 C19 C20 C21 155.6(6) . . . . ?
N4 C20 C21 C22 3.5(11) . . . . ?
C19 C20 C21 C22 -177.7(7) . . . . ?
N4 C20 C21 C25 -175.8(7) . . . . ?
C19 C20 C21 C25 3.0(11) . . . . ?
C20 C21 C22 O4 -176.8(6) . . . . ?
C25 C21 C22 O4 2.4(11) . . . . ?
C20 C21 C22 C23 -1.5(11) . . . . ?
C25 C21 C22 C23 177.7(7) . . . . ?
O4 C22 C23 C24 175.0(6) . . . . ?
C21 C22 C23 C24 -0.3(11) . . . . ?
O4 C22 C23 C27 -2.2(11) . . . . ?
C21 C22 C23 C27 -177.5(7) . . . . ?
C20 N4 C24 C23 1.4(10) . . . . ?
Fe1 N4 C24 C23 -178.7(5) . . . . ?
C22 C23 C24 N4 0.5(10) . . . . ?
C27 C23 C24 N4 177.6(7) . . . . ?
C21 C22 O4 C26 -89.1(9) . . . . ?
C23 C22 O4 C26 95.5(9) . . . . ?
C28 C29 C30 C31 -56(7) . . . . ?
C28' C29' C30' C31' 57(3) . . . . ?
