#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:58:48 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705186.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_7705186
loop_
_publ_author_name
'Liang, Qiuming'
'Lin, Jack H.'
'DeMuth, Joshua C.'
'Neidig, Michael L.'
'Song, Datong'
_publ_section_title
;
 Syntheses and characterizations of iron complexes of bulky
 o-phenylenediamide ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12287
_journal_page_last               12297
_journal_paper_doi               10.1039/d0dt02087g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C68 H94 Fe2 N4 O2 [+solvent]'
_chemical_formula_sum            'C68 H94 Fe2 N4 O2'
_chemical_formula_weight         1111.17
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0997(6)
_cell_length_b                   14.5476(4)
_cell_length_c                   18.3090(3)
_cell_measurement_reflns_used    80430
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      1.820
_cell_volume                     6645.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         15237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0517
_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)+(0.0720P)²+2.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10024
_reflns_number_total             15237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02087g2.cif
_cod_data_source_block           wl312_sq
_cod_depositor_comments
'Adding full bibliography for 7705182--7705191.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705186
_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.
;
_publcif_funding_html
;
;
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
Fe1 Fe 0.20787(2) 0.54634(3) 0.21908(2) 0.01819(10) Uani 1 1 d . . . . .
O1 O 0.25771(8) 0.46481(13) 0.18400(9) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.13199(9) 0.56456(15) 0.15842(11) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.12738(11) 0.64619(18) 0.11976(14) 0.0181(5) Uani 1 1 d . . . . .
Fe2 Fe 0.28695(2) 0.39699(2) 0.27804(2) 0.01604(10) Uani 1 1 d . . . . .
O2 O 0.23145(7) 0.46795(13) 0.31032(9) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.21399(9) 0.68097(15) 0.20593(12) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.08237(11) 0.67417(19) 0.05956(14) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.052240 0.634509 0.043246 0.028 Uiso 1 1 calc R U . . .
N3 N 0.29283(8) 0.26343(14) 0.29128(11) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.08151(12) 0.7577(2) 0.02432(16) 0.0286(6) Uani 1 1 d . . . . .
H3 H 0.050893 0.775143 -0.016056 0.034 Uiso 1 1 calc R U . . .
N4 N 0.36147(8) 0.40199(14) 0.34261(11) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.12538(12) 0.8175(2) 0.04737(15) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.124494 0.874992 0.022426 0.033 Uiso 1 1 calc R U . . .
C5 C 0.16980(12) 0.79304(19) 0.10618(15) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.199408 0.833976 0.121101 0.031 Uiso 1 1 calc R U . . .
C6 C 0.17221(11) 0.70840(18) 0.14470(14) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.08425(11) 0.51305(18) 0.15354(14) 0.0210(6) Uani 1 1 d . . . . .
C8 C 0.07455(11) 0.42937(19) 0.11287(15) 0.0242(6) Uani 1 1 d . . . . .
C9 C 0.03075(13) 0.3766(2) 0.11564(17) 0.0331(7) Uani 1 1 d . . . . .
H9 H 0.024320 0.319566 0.089294 0.040 Uiso 1 1 calc R U . . .
C10 C -0.00351(12) 0.4052(2) 0.15567(17) 0.0362(8) Uani 1 1 d . . . . .
H10 H -0.033111 0.367939 0.157000 0.043 Uiso 1 1 calc R U . . .
C11 C 0.00521(12) 0.4875(2) 0.19357(16) 0.0314(7) Uani 1 1 d . . . . .
H11 H -0.018961 0.507003 0.220415 0.038 Uiso 1 1 calc R U . . .
C12 C 0.04891(11) 0.5437(2) 0.19379(15) 0.0248(6) Uani 1 1 d . . . . .
C13 C 0.10871(13) 0.3997(2) 0.06251(16) 0.0311(7) Uani 1 1 d . . . . .
H13 H 0.146740 0.416384 0.089390 0.037 Uiso 1 1 calc R U . . .
C14 C 0.10689(17) 0.2968(2) 0.0452(2) 0.0533(10) Uani 1 1 d . . . . .
H14A H 0.070342 0.279290 0.016034 0.080 Uiso 1 1 calc R U . . .
H14B H 0.117713 0.262188 0.093188 0.080 Uiso 1 1 calc R U . . .
H14C H 0.131439 0.282863 0.015142 0.080 Uiso 1 1 calc R U . . .
C15 C 0.09179(15) 0.4520(2) -0.01338(17) 0.0450(9) Uani 1 1 d . . . . .
H15A H 0.114628 0.433452 -0.044816 0.067 Uiso 1 1 calc R U . . .
H15B H 0.095576 0.518175 -0.003447 0.067 Uiso 1 1 calc R U . . .
H15C H 0.054323 0.437696 -0.040465 0.067 Uiso 1 1 calc R U . . .
C16 C 0.05475(12) 0.6365(2) 0.23447(17) 0.0320(7) Uani 1 1 d . . . . .
H16 H 0.090033 0.663499 0.234692 0.038 Uiso 1 1 calc R U . . .
C17 C 0.05362(15) 0.6291(3) 0.31746(17) 0.0454(9) Uani 1 1 d . . . . .
H17A H 0.018335 0.607142 0.318476 0.068 Uiso 1 1 calc R U . . .
H17B H 0.060534 0.689678 0.341805 0.068 Uiso 1 1 calc R U . . .
H17C H 0.081253 0.585781 0.345193 0.068 Uiso 1 1 calc R U . . .
C18 C 0.01045(15) 0.7024(2) 0.19085(19) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.012861 0.711119 0.138891 0.066 Uiso 1 1 calc R U . . .
H18B H 0.014810 0.761747 0.217261 0.066 Uiso 1 1 calc R U . . .
H18C H -0.024626 0.676367 0.188538 0.066 Uiso 1 1 calc R U . . .
C19 C 0.24920(11) 0.75354(18) 0.24537(14) 0.0226(6) Uani 1 1 d . . . . .
C20 C 0.29924(12) 0.7681(2) 0.23257(15) 0.0282(7) Uani 1 1 d . . . . .
C21 C 0.33021(13) 0.8427(2) 0.26911(18) 0.0358(7) Uani 1 1 d . . . . .
H21 H 0.363920 0.853954 0.260806 0.043 Uiso 1 1 calc R U . . .
C22 C 0.31286(13) 0.9000(2) 0.31683(19) 0.0415(8) Uani 1 1 d . . . . .
H22 H 0.334272 0.950743 0.340472 0.050 Uiso 1 1 calc R U . . .
C23 C 0.26435(14) 0.8837(2) 0.33025(18) 0.0363(8) Uani 1 1 d . . . . .
H23 H 0.252940 0.922811 0.364018 0.044 Uiso 1 1 calc R U . . .
C24 C 0.23190(12) 0.81095(19) 0.29516(15) 0.0258(6) Uani 1 1 d . . . . .
C25 C 0.31920(12) 0.7081(2) 0.17923(16) 0.0309(7) Uani 1 1 d . . . . .
H25 H 0.299772 0.648119 0.174331 0.037 Uiso 1 1 calc R U . . .
C26 C 0.37957(14) 0.6874(3) 0.2097(2) 0.0514(10) Uani 1 1 d . . . . .
H26A H 0.390020 0.646338 0.174089 0.077 Uiso 1 1 calc R U . . .
H26B H 0.387299 0.657676 0.259813 0.077 Uiso 1 1 calc R U . . .
H26C H 0.399830 0.744912 0.214618 0.077 Uiso 1 1 calc R U . . .
C27 C 0.30596(17) 0.7506(3) 0.09920(19) 0.0551(10) Uani 1 1 d . . . . .
H27A H 0.319044 0.710169 0.065745 0.083 Uiso 1 1 calc R U . . .
H27B H 0.323306 0.810803 0.102351 0.083 Uiso 1 1 calc R U . . .
H27C H 0.267059 0.757938 0.078361 0.083 Uiso 1 1 calc R U . . .
C28 C 0.17832(12) 0.7981(2) 0.31153(16) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.164503 0.735742 0.292511 0.036 Uiso 1 1 calc R U . . .
C29 C 0.18356(15) 0.8016(2) 0.39771(17) 0.0421(8) Uani 1 1 d . . . . .
H29A H 0.191823 0.864595 0.416456 0.063 Uiso 1 1 calc R U . . .
H29B H 0.212435 0.760425 0.425458 0.063 Uiso 1 1 calc R U . . .
H29C H 0.149740 0.782055 0.405917 0.063 Uiso 1 1 calc R U . . .
C30 C 0.13668(14) 0.8688(2) 0.26856(18) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.130737 0.861938 0.213447 0.062 Uiso 1 1 calc R U . . .
H30B H 0.149848 0.930983 0.284306 0.062 Uiso 1 1 calc R U . . .
H30C H 0.102889 0.858750 0.280497 0.062 Uiso 1 1 calc R U . . .
C31 C 0.33475(10) 0.24684(18) 0.35735(14) 0.0183(5) Uani 1 1 d . . . . .
C32 C 0.34374(12) 0.16273(19) 0.39696(15) 0.0248(6) Uani 1 1 d . . . . .
H32 H 0.319872 0.112840 0.379058 0.030 Uiso 1 1 calc R U . . .
C33 C 0.38682(12) 0.1517(2) 0.46156(15) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.392616 0.094280 0.487352 0.033 Uiso 1 1 calc R U . . .
C34 C 0.42174(12) 0.2245(2) 0.48895(15) 0.0264(6) Uani 1 1 d . . . . .
H34 H 0.451093 0.216609 0.533671 0.032 Uiso 1 1 calc R U . . .
C35 C 0.41412(11) 0.30781(19) 0.45184(14) 0.0224(6) Uani 1 1 d . . . . .
H35 H 0.438273 0.356910 0.471257 0.027 Uiso 1 1 calc R U . . .
C36 C 0.37101(10) 0.32120(18) 0.38551(13) 0.0175(5) Uani 1 1 d . . . . .
C37 C 0.26857(11) 0.18605(18) 0.24507(14) 0.0200(6) Uani 1 1 d . . . . .
C38 C 0.21598(11) 0.15932(19) 0.23949(15) 0.0245(6) Uani 1 1 d . . . . .
C39 C 0.19284(13) 0.0883(2) 0.18994(17) 0.0351(7) Uani 1 1 d . . . . .
H39 H 0.157085 0.070138 0.185440 0.042 Uiso 1 1 calc R U . . .
C40 C 0.22099(14) 0.0435(2) 0.14699(17) 0.0385(8) Uani 1 1 d . . . . .
H40 H 0.204259 -0.003619 0.112235 0.046 Uiso 1 1 calc R U . . .
C41 C 0.27304(14) 0.0676(2) 0.15499(16) 0.0322(7) Uani 1 1 d . . . . .
H41 H 0.292594 0.035068 0.126914 0.039 Uiso 1 1 calc R U . . .
C42 C 0.29792(12) 0.13844(19) 0.20316(15) 0.0254(6) Uani 1 1 d . . . . .
C43 C 0.18515(12) 0.2032(2) 0.28905(16) 0.0307(7) Uani 1 1 d . . . . .
H43 H 0.195664 0.269456 0.295917 0.037 Uiso 1 1 calc R U . . .
C44 C 0.12435(14) 0.1987(3) 0.2558(2) 0.0567(11) Uani 1 1 d . . . . .
H44A H 0.113777 0.225382 0.204355 0.085 Uiso 1 1 calc R U . . .
H44B H 0.107548 0.233384 0.288511 0.085 Uiso 1 1 calc R U . . .
H44C H 0.112644 0.134455 0.253054 0.085 Uiso 1 1 calc R U . . .
C45 C 0.20047(15) 0.1585(3) 0.36769(18) 0.0483(9) Uani 1 1 d . . . . .
H45A H 0.192205 0.092698 0.362329 0.072 Uiso 1 1 calc R U . . .
H45B H 0.180141 0.187177 0.398926 0.072 Uiso 1 1 calc R U . . .
H45C H 0.238916 0.166897 0.392452 0.072 Uiso 1 1 calc R U . . .
C46 C 0.35565(13) 0.1620(2) 0.20821(17) 0.0343(7) Uani 1 1 d . . . . .
H46 H 0.365231 0.219614 0.238950 0.041 Uiso 1 1 calc R U . . .
C47 C 0.36324(16) 0.1803(2) 0.12962(19) 0.0468(9) Uani 1 1 d . . . . .
H47A H 0.359324 0.122628 0.100864 0.070 Uiso 1 1 calc R U . . .
H47B H 0.399091 0.205694 0.136125 0.070 Uiso 1 1 calc R U . . .
H47C H 0.336170 0.224374 0.101607 0.070 Uiso 1 1 calc R U . . .
C48 C 0.39435(14) 0.0876(3) 0.2487(2) 0.0499(10) Uani 1 1 d . . . . .
H48A H 0.386629 0.030536 0.219022 0.075 Uiso 1 1 calc R U . . .
H48B H 0.390234 0.077027 0.299595 0.075 Uiso 1 1 calc R U . . .
H48C H 0.431171 0.107037 0.253797 0.075 Uiso 1 1 calc R U . . .
C49 C 0.40525(10) 0.46576(18) 0.35454(14) 0.0196(6) Uani 1 1 d . . . . .
C50 C 0.40541(11) 0.54858(19) 0.39514(15) 0.0234(6) Uani 1 1 d . . . . .
C51 C 0.44880(13) 0.6078(2) 0.40635(17) 0.0340(7) Uani 1 1 d . . . . .
H51 H 0.449383 0.663060 0.434218 0.041 Uiso 1 1 calc R U . . .
C52 C 0.49115(13) 0.5882(2) 0.37792(17) 0.0364(8) Uani 1 1 d . . . . .
H52 H 0.520207 0.630011 0.385437 0.044 Uiso 1 1 calc R U . . .
C53 C 0.49071(12) 0.5077(2) 0.33875(16) 0.0322(7) Uani 1 1 d . . . . .
H53 H 0.519995 0.494244 0.319618 0.039 Uiso 1 1 calc R U . . .
C54 C 0.44854(12) 0.4451(2) 0.32616(15) 0.0264(6) Uani 1 1 d . . . . .
C55 C 0.36101(12) 0.57208(19) 0.42981(15) 0.0267(6) Uani 1 1 d . . . . .
H55 H 0.327594 0.540529 0.399076 0.032 Uiso 1 1 calc R U . . .
C56 C 0.34937(14) 0.6755(2) 0.42944(18) 0.0373(8) Uani 1 1 d . . . . .
H56A H 0.343824 0.700008 0.377831 0.056 Uiso 1 1 calc R U . . .
H56B H 0.379797 0.706945 0.465033 0.056 Uiso 1 1 calc R U . . .
H56C H 0.317040 0.685723 0.445233 0.056 Uiso 1 1 calc R U . . .
C57 C 0.37503(14) 0.5353(2) 0.51123(17) 0.0388(8) Uani 1 1 d . . . . .
H57A H 0.381594 0.468968 0.510983 0.058 Uiso 1 1 calc R U . . .
H57B H 0.345191 0.546998 0.532293 0.058 Uiso 1 1 calc R U . . .
H57C H 0.407313 0.566203 0.542779 0.058 Uiso 1 1 calc R U . . .
C58 C 0.45280(13) 0.3570(2) 0.28403(18) 0.0396(8) Uani 1 1 d . . . . .
H58 H 0.417081 0.325865 0.270374 0.047 Uiso 1 1 calc R U . . .
C59 C 0.46696(15) 0.3754(3) 0.20998(19) 0.0588(12) Uani 1 1 d . . . . .
H59A H 0.462943 0.318583 0.180074 0.088 Uiso 1 1 calc R U . . .
H59B H 0.504107 0.396898 0.222211 0.088 Uiso 1 1 calc R U . . .
H59C H 0.442905 0.422531 0.180216 0.088 Uiso 1 1 calc R U . . .
C60 C 0.49408(16) 0.2910(3) 0.3334(2) 0.0570(11) Uani 1 1 d . . . . .
H60A H 0.494498 0.234056 0.304927 0.085 Uiso 1 1 calc R U . . .
H60B H 0.484614 0.276948 0.380147 0.085 Uiso 1 1 calc R U . . .
H60C H 0.529634 0.319537 0.346720 0.085 Uiso 1 1 calc R U . . .
C61 C 0.27002(12) 0.4469(2) 0.11270(15) 0.0283(7) Uani 1 1 d . . . . .
C62 C 0.24060(13) 0.5171(2) 0.05356(15) 0.0347(8) Uani 1 1 d . . . . .
H62A H 0.249957 0.507732 0.006027 0.052 Uiso 1 1 calc R U . . .
H62B H 0.251038 0.579256 0.072873 0.052 Uiso 1 1 calc R U . . .
H62C H 0.201849 0.509493 0.043696 0.052 Uiso 1 1 calc R U . . .
C63 C 0.33028(13) 0.4550(3) 0.12939(19) 0.0443(9) Uani 1 1 d . . . . .
H63A H 0.340184 0.442354 0.082719 0.066 Uiso 1 1 calc R U . . .
H63B H 0.347951 0.410486 0.168954 0.066 Uiso 1 1 calc R U . . .
H63C H 0.341646 0.517305 0.147279 0.066 Uiso 1 1 calc R U . . .
C64 C 0.25221(14) 0.3497(2) 0.08677(17) 0.0393(8) Uani 1 1 d . . . . .
H64A H 0.213204 0.345039 0.075528 0.059 Uiso 1 1 calc R U . . .
H64B H 0.269497 0.306180 0.127385 0.059 Uiso 1 1 calc R U . . .
H64C H 0.262451 0.335202 0.040676 0.059 Uiso 1 1 calc R U . . .
C65 C 0.21225(12) 0.4651(2) 0.37720(15) 0.0264(6) Uani 1 1 d . . . . .
C66 C 0.15412(12) 0.4307(2) 0.35248(18) 0.0367(8) Uani 1 1 d . . . . .
H66A H 0.132570 0.469474 0.311024 0.055 Uiso 1 1 calc R U . . .
H66B H 0.139502 0.433546 0.395995 0.055 Uiso 1 1 calc R U . . .
H66C H 0.153160 0.367014 0.334634 0.055 Uiso 1 1 calc R U . . .
C67 C 0.21443(14) 0.5618(2) 0.40905(17) 0.0366(8) Uani 1 1 d . . . . .
H67A H 0.251582 0.583712 0.424387 0.055 Uiso 1 1 calc R U . . .
H67B H 0.200797 0.561540 0.453541 0.055 Uiso 1 1 calc R U . . .
H67C H 0.192320 0.602745 0.369779 0.055 Uiso 1 1 calc R U . . .
C68 C 0.24820(12) 0.3998(2) 0.43479(15) 0.0308(7) Uani 1 1 d . . . . .
H68A H 0.246508 0.338467 0.412107 0.046 Uiso 1 1 calc R U . . .
H68B H 0.236034 0.396634 0.480528 0.046 Uiso 1 1 calc R U . . .
H68C H 0.285210 0.422300 0.448820 0.046 Uiso 1 1 calc R U . . .
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'
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
O2 Fe1 N1 124.42(8) . . ?
O2 Fe1 N2 131.21(8) . . ?
N1 Fe1 N2 84.43(9) . . ?
O2 Fe1 O1 81.84(7) . . ?
N1 Fe1 O1 122.40(8) . . ?
N2 Fe1 O1 117.58(8) . . ?
O2 Fe1 Fe2 42.00(5) . . ?
N1 Fe1 Fe2 140.68(6) . . ?
N2 Fe1 Fe2 133.87(7) . . ?
O1 Fe1 Fe2 40.16(5) . . ?
C61 O1 Fe2 124.95(16) . . ?
C61 O1 Fe1 136.80(16) . . ?
Fe2 O1 Fe1 98.07(7) . . ?
C1 N1 C7 118.5(2) . . ?
C1 N1 Fe1 109.09(17) . . ?
C7 N1 Fe1 132.18(17) . . ?
N1 C1 C2 125.4(2) . . ?
N1 C1 C6 116.1(2) . . ?
C2 C1 C6 118.5(2) . . ?
O1 Fe2 N3 127.71(8) . . ?
O1 Fe2 N4 125.47(8) . . ?
N3 Fe2 N4 86.23(9) . . ?
O1 Fe2 O2 82.49(7) . . ?
N3 Fe2 O2 120.78(8) . . ?
N4 Fe2 O2 118.59(8) . . ?
O1 Fe2 Fe1 41.77(5) . . ?
N3 Fe2 Fe1 142.26(6) . . ?
N4 Fe2 Fe1 130.74(6) . . ?
O2 Fe2 Fe1 41.04(5) . . ?
C65 O2 Fe1 129.26(16) . . ?
C65 O2 Fe2 133.77(16) . . ?
Fe1 O2 Fe2 96.96(7) . . ?
C6 N2 C19 115.6(2) . . ?
C6 N2 Fe1 108.22(17) . . ?
C19 N2 Fe1 136.18(17) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C31 N3 C37 118.2(2) . . ?
C31 N3 Fe2 107.00(16) . . ?
C37 N3 Fe2 134.31(17) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C36 N4 C49 117.1(2) . . ?
C36 N4 Fe2 106.87(16) . . ?
C49 N4 Fe2 136.04(17) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N2 C6 C5 124.7(2) . . ?
N2 C6 C1 116.8(2) . . ?
C5 C6 C1 118.4(2) . . ?
C8 C7 C12 120.3(2) . . ?
C8 C7 N1 120.1(2) . . ?
C12 C7 N1 119.4(2) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C13 120.0(3) . . ?
C7 C8 C13 121.2(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 C16 118.8(3) . . ?
C7 C12 C16 123.1(2) . . ?
C8 C13 C14 114.6(3) . . ?
C8 C13 C15 110.2(3) . . ?
C14 C13 C15 108.4(3) . . ?
C8 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.2(3) . . ?
C12 C16 C18 110.3(3) . . ?
C17 C16 C18 109.2(3) . . ?
C12 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.6(3) . . ?
C24 C19 N2 118.7(2) . . ?
C20 C19 N2 120.7(2) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 122.2(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.0(3) . . ?
C23 C24 C28 118.2(3) . . ?
C19 C24 C28 122.8(2) . . ?
C20 C25 C27 111.2(3) . . ?
C20 C25 C26 112.9(3) . . ?
C27 C25 C26 110.2(3) . . ?
C20 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.6(2) . . ?
C24 C28 C29 112.7(3) . . ?
C30 C28 C29 109.8(3) . . ?
C24 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 124.6(2) . . ?
N3 C31 C36 116.7(2) . . ?
C32 C31 C36 118.7(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
N4 C36 C35 124.7(2) . . ?
N4 C36 C31 116.4(2) . . ?
C35 C36 C31 118.9(2) . . ?
C38 C37 C42 120.0(2) . . ?
C38 C37 N3 120.8(2) . . ?
C42 C37 N3 119.2(2) . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C43 119.8(3) . . ?
C37 C38 C43 121.3(2) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 118.8(3) . . ?
C41 C42 C46 118.4(3) . . ?
C37 C42 C46 122.8(2) . . ?
C38 C43 C45 110.3(3) . . ?
C38 C43 C44 114.5(3) . . ?
C45 C43 C44 108.2(3) . . ?
C38 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C42 112.0(3) . . ?
C48 C46 C47 109.4(3) . . ?
C42 C46 C47 112.4(3) . . ?
C48 C46 H46 107.6 . . ?
C42 C46 H46 107.6 . . ?
C47 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.8(2) . . ?
C54 C49 N4 119.6(2) . . ?
C50 C49 N4 120.6(2) . . ?
C51 C50 C49 118.8(3) . . ?
C51 C50 C55 119.3(3) . . ?
C49 C50 C55 121.8(2) . . ?
C52 C51 C50 121.6(3) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 119.2(3) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.9(3) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C49 118.7(3) . . ?
C53 C54 C58 117.6(3) . . ?
C49 C54 C58 123.7(3) . . ?
C50 C55 C57 109.7(2) . . ?
C50 C55 C56 113.2(2) . . ?
C57 C55 C56 109.8(2) . . ?
C50 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 112.0(3) . . ?
C54 C58 C59 112.1(3) . . ?
C60 C58 C59 108.8(3) . . ?
C54 C58 H58 107.9 . . ?
C60 C58 H58 107.9 . . ?
C59 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 C63 107.1(2) . . ?
O1 C61 C64 108.6(2) . . ?
C63 C61 C64 109.8(3) . . ?
O1 C61 C62 108.7(2) . . ?
C63 C61 C62 111.6(3) . . ?
C64 C61 C62 110.9(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 C65 C67 108.3(2) . . ?
O2 C65 C68 107.9(2) . . ?
C67 C65 C68 111.5(3) . . ?
O2 C65 C66 108.4(2) . . ?
C67 C65 C66 109.8(2) . . ?
C68 C65 C66 110.8(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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 O2 1.9664(17) . ?
Fe1 N1 1.984(2) . ?
Fe1 N2 1.985(2) . ?
Fe1 O1 2.0003(18) . ?
Fe1 Fe2 2.9729(5) . ?
O1 C61 1.456(3) . ?
O1 Fe2 1.9363(17) . ?
N1 C1 1.370(3) . ?
N1 C7 1.434(3) . ?
C1 C2 1.414(4) . ?
C1 C6 1.443(4) . ?
Fe2 N3 1.958(2) . ?
Fe2 N4 1.959(2) . ?
Fe2 O2 2.0040(17) . ?
O2 C65 1.453(3) . ?
N2 C6 1.374(3) . ?
N2 C19 1.446(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
N3 C31 1.394(3) . ?
N3 C37 1.439(3) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9500 . ?
N4 C36 1.395(3) . ?
N4 C49 1.438(3) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.411(4) . ?
C7 C12 1.411(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.521(4) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.528(4) . ?
C13 C14 1.528(4) . ?
C13 C15 1.531(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.532(4) . ?
C16 C18 1.533(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.405(4) . ?
C19 C20 1.409(4) . ?
C20 C21 1.401(4) . ?
C20 C25 1.511(4) . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.525(4) . ?
C25 C27 1.533(4) . ?
C25 C26 1.539(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.536(4) . ?
C28 C29 1.544(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(4) . ?
C31 C36 1.430(4) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(4) . ?
C35 H35 0.9500 . ?
C37 C38 1.401(4) . ?
C37 C42 1.414(4) . ?
C38 C39 1.391(4) . ?
C38 C43 1.519(4) . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 C46 1.521(4) . ?
C43 C45 1.523(4) . ?
C43 C44 1.525(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.517(5) . ?
C46 C47 1.532(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.408(4) . ?
C49 C50 1.415(4) . ?
C50 C51 1.389(4) . ?
C50 C55 1.515(4) . ?
C51 C52 1.383(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(4) . ?
C53 H53 0.9500 . ?
C54 C58 1.517(4) . ?
C55 C57 1.524(4) . ?
C55 C56 1.535(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.526(5) . ?
C58 C59 1.530(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.516(4) . ?
C61 C64 1.521(4) . ?
C61 C62 1.522(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.518(4) . ?
C65 C68 1.521(4) . ?
C65 C66 1.535(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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
C7 N1 C1 C2 -17.6(4) . . . . ?
Fe1 N1 C1 C2 166.7(2) . . . . ?
C7 N1 C1 C6 161.0(2) . . . . ?
Fe1 N1 C1 C6 -14.7(3) . . . . ?
N1 C1 C2 C3 179.9(2) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C19 N2 C6 C5 18.2(4) . . . . ?
Fe1 N2 C6 C5 -163.8(2) . . . . ?
C19 N2 C6 C1 -160.4(2) . . . . ?
Fe1 N2 C6 C1 17.6(3) . . . . ?
C4 C5 C6 N2 -176.9(3) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
N1 C1 C6 N2 -2.1(3) . . . . ?
C2 C1 C6 N2 176.6(2) . . . . ?
N1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C1 N1 C7 C8 110.1(3) . . . . ?
Fe1 N1 C7 C8 -75.4(3) . . . . ?
C1 N1 C7 C12 -74.0(3) . . . . ?
Fe1 N1 C7 C12 100.5(3) . . . . ?
C12 C7 C8 C9 -2.3(4) . . . . ?
N1 C7 C8 C9 173.6(2) . . . . ?
C12 C7 C8 C13 173.7(3) . . . . ?
N1 C7 C8 C13 -10.5(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C13 C8 C9 C10 -174.7(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C12 C16 177.4(3) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
N1 C7 C12 C11 -174.2(2) . . . . ?
C8 C7 C12 C16 -175.7(3) . . . . ?
N1 C7 C12 C16 8.4(4) . . . . ?
C9 C8 C13 C14 -24.4(4) . . . . ?
C7 C8 C13 C14 159.7(3) . . . . ?
C9 C8 C13 C15 98.0(3) . . . . ?
C7 C8 C13 C15 -77.8(3) . . . . ?
C11 C12 C16 C17 53.5(4) . . . . ?
C7 C12 C16 C17 -129.2(3) . . . . ?
C11 C12 C16 C18 -69.2(3) . . . . ?
C7 C12 C16 C18 108.1(3) . . . . ?
C6 N2 C19 C24 76.9(3) . . . . ?
Fe1 N2 C19 C24 -100.3(3) . . . . ?
C6 N2 C19 C20 -101.4(3) . . . . ?
Fe1 N2 C19 C20 81.4(3) . . . . ?
C24 C19 C20 C21 -1.8(4) . . . . ?
N2 C19 C20 C21 176.4(2) . . . . ?
C24 C19 C20 C25 -179.8(3) . . . . ?
N2 C19 C20 C25 -1.5(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C25 C20 C21 C22 178.6(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C22 C23 C24 C28 -178.9(3) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
N2 C19 C24 C23 -176.8(2) . . . . ?
C20 C19 C24 C28 -179.6(3) . . . . ?
N2 C19 C24 C28 2.1(4) . . . . ?
C21 C20 C25 C27 -83.0(4) . . . . ?
C19 C20 C25 C27 94.9(3) . . . . ?
C21 C20 C25 C26 41.4(4) . . . . ?
C19 C20 C25 C26 -140.7(3) . . . . ?
C23 C24 C28 C30 75.6(3) . . . . ?
C19 C24 C28 C30 -103.3(3) . . . . ?
C23 C24 C28 C29 -48.5(4) . . . . ?
C19 C24 C28 C29 132.6(3) . . . . ?
C37 N3 C31 C32 -22.9(3) . . . . ?
Fe2 N3 C31 C32 163.8(2) . . . . ?
C37 N3 C31 C36 156.5(2) . . . . ?
Fe2 N3 C31 C36 -16.8(2) . . . . ?
N3 C31 C32 C33 179.1(2) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C49 N4 C36 C35 17.2(3) . . . . ?
Fe2 N4 C36 C35 -162.9(2) . . . . ?
C49 N4 C36 C31 -160.7(2) . . . . ?
Fe2 N4 C36 C31 19.2(2) . . . . ?
C34 C35 C36 N4 -177.4(2) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
N3 C31 C36 N4 -1.7(3) . . . . ?
C32 C31 C36 N4 177.7(2) . . . . ?
N3 C31 C36 C35 -179.7(2) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C31 N3 C37 C38 111.4(3) . . . . ?
Fe2 N3 C37 C38 -77.6(3) . . . . ?
C31 N3 C37 C42 -70.5(3) . . . . ?
Fe2 N3 C37 C42 100.5(3) . . . . ?
C42 C37 C38 C39 -2.6(4) . . . . ?
N3 C37 C38 C39 175.5(2) . . . . ?
C42 C37 C38 C43 174.4(2) . . . . ?
N3 C37 C38 C43 -7.5(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C43 C38 C39 C40 -176.5(3) . . . . ?
C38 C39 C40 C41 1.9(5) . . . . ?
C39 C40 C41 C42 -2.4(5) . . . . ?
C40 C41 C42 C37 0.4(4) . . . . ?
C40 C41 C42 C46 -179.2(3) . . . . ?
C38 C37 C42 C41 2.2(4) . . . . ?
N3 C37 C42 C41 -176.0(2) . . . . ?
C38 C37 C42 C46 -178.2(3) . . . . ?
N3 C37 C42 C46 3.7(4) . . . . ?
C39 C38 C43 C45 94.9(3) . . . . ?
C37 C38 C43 C45 -82.1(3) . . . . ?
C39 C38 C43 C44 -27.5(4) . . . . ?
C37 C38 C43 C44 155.5(3) . . . . ?
C41 C42 C46 C48 -70.1(4) . . . . ?
C37 C42 C46 C48 110.3(3) . . . . ?
C41 C42 C46 C47 53.5(4) . . . . ?
C37 C42 C46 C47 -126.1(3) . . . . ?
C36 N4 C49 C54 72.9(3) . . . . ?
Fe2 N4 C49 C54 -106.9(3) . . . . ?
C36 N4 C49 C50 -106.5(3) . . . . ?
Fe2 N4 C49 C50 73.6(3) . . . . ?
C54 C49 C50 C51 -0.3(4) . . . . ?
N4 C49 C50 C51 179.1(2) . . . . ?
C54 C49 C50 C55 -177.3(2) . . . . ?
N4 C49 C50 C55 2.1(4) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C55 C50 C51 C52 178.0(3) . . . . ?
C50 C51 C52 C53 -1.0(5) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C52 C53 C54 C49 0.2(4) . . . . ?
C52 C53 C54 C58 -178.4(3) . . . . ?
C50 C49 C54 C53 -0.2(4) . . . . ?
N4 C49 C54 C53 -179.7(2) . . . . ?
C50 C49 C54 C58 178.2(3) . . . . ?
N4 C49 C54 C58 -1.3(4) . . . . ?
C51 C50 C55 C57 -87.0(3) . . . . ?
C49 C50 C55 C57 90.0(3) . . . . ?
C51 C50 C55 C56 36.1(4) . . . . ?
C49 C50 C55 C56 -147.0(3) . . . . ?
C53 C54 C58 C60 72.5(4) . . . . ?
C49 C54 C58 C60 -105.9(3) . . . . ?
C53 C54 C58 C59 -50.1(4) . . . . ?
C49 C54 C58 C59 131.4(3) . . . . ?
Fe2 O1 C61 C63 -57.3(3) . . . . ?
Fe1 O1 C61 C63 128.7(2) . . . . ?
Fe2 O1 C61 C64 61.2(3) . . . . ?
Fe1 O1 C61 C64 -112.8(3) . . . . ?
Fe2 O1 C61 C62 -178.02(19) . . . . ?
Fe1 O1 C61 C62 7.9(4) . . . . ?
Fe1 O2 C65 C67 -52.9(3) . . . . ?
Fe2 O2 C65 C67 128.3(2) . . . . ?
Fe1 O2 C65 C68 -173.77(18) . . . . ?
Fe2 O2 C65 C68 7.4(4) . . . . ?
Fe1 O2 C65 C66 66.2(3) . . . . ?
Fe2 O2 C65 C66 -112.6(2) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
