#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:00:24 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571567.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_1571567
loop_
_publ_author_name
'Liu, Yu'
'Coles, Nathan T.'
'Cajiao, Nathalia'
'Taylor, Laurence J.'
'Davies, E. Stephen'
'Barbour, Alistair'
'Morgan, Patrick J.'
'Butler, Kevin'
'Pointer-Gleadhill, Ben'
'Argent, Stephen P.'
'McMaster, Jonathan'
'Neidig, Michael L.'
'Robinson, David'
'Kays, Deborah L.'
_publ_section_title
;
 Mechanistic investigations of the Fe(ii) mediated synthesis of
 squaraines.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9599
_journal_page_last               9611
_journal_paper_doi               10.1039/d4sc01286k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C53 H50 Fe O5, C4 H10 O'
_chemical_formula_sum            'C57 H60 Fe O6'
_chemical_formula_weight         896.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.1460(10)
_cell_angle_beta                 92.4990(10)
_cell_angle_gamma                98.6370(10)
_cell_formula_units_Z            4
_cell_length_a                   12.19110(10)
_cell_length_b                   12.24350(10)
_cell_length_c                   32.9680(2)
_cell_measurement_reflns_used    39123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.22982693586545
_cell_measurement_theta_min      0.6003119501041706
_cell_volume                     4851.02(7)
_computing_data_collection       'GDA - generic data acquisition software'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            82643
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         1.634
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9950431494183916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.1.018: AIMLESS, version 0.7.7 : 23/04/21
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         29130
_refine_ls_number_restraints     1016
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0711P)²+0.7199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23028
_reflns_number_total             29130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01286k15.cif
_cod_data_source_block           4Mes_Et2O
_cod_depositor_comments
'Adding full bibliography for 1571567--1571581.cif.'
_cod_original_cell_volume        4851.01(5)
_cod_database_code               1571567
_nottingham_internal_coll_name   FENCLD
_nottingham_internal_coll_number 19172
_nottingham_internal_coll_client NTC/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'fine \w scans'
_nottingham_internal_coll_frame_time 0.2
_nottingham_internal_coll_frame_width 0.01
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   09/05/2022
_nottingham_internal_coll_location DLS
_nottingham_internal_coll_instrument i19-EH1
_nottingham_internal_process_date 09/05/2022
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 11/05/2022
_nottingham_internal_solution_user pczspa
_nottingham_internal_self_archive_date 20/07/2022
_nottingham_internal_self_validation_date 19/07/2022
_nottingham_internal_self_validation_user pczntc
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Secondary CH2 refined with riding coordinates:
 C107(H10J,H10K), C109(H10O,H10P), C111(H11D,H11E), C113(H11I,H11J)
2.b Me refined with riding coordinates:
 C93(H93A,H93B,H93C), C101(H10A,H10B,H10C), C112(H11F,H11G,H11H), C114(H11K,
 H11L,H11M)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C20(H20), C22(H22), C29(H29),
 C30(H30), C31(H31), C35(H35), C37(H37), C44(H44), C46(H46), C66(H66), C58(H58),
  C59(H59), C60(H60), C64(H64), C73(H73), C75(H75), C82(H82), C83(H83),
 C84(H84), C88(H88), C90(H90), C97(H97), C99(H99)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C92(H92A,
 H92B,H92C), C94(H94A,H94B,H94C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I),
 C108(H10L,H10M,H10N), C110(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.80354(2) 0.10578(2) 0.59607(2) 0.01724(6) Uani 1 1 d . . . . .
O1 O 0.64224(9) 0.05869(8) 0.59779(3) 0.0178(2) Uani 1 1 d . . . . .
O2 O 0.64320(8) 0.23915(8) 0.60800(3) 0.01593(19) Uani 1 1 d . . . . .
O3 O 0.85487(13) -0.07634(14) 0.64615(5) 0.0478(4) Uani 1 1 d . . . . .
O4 O 0.85330(11) -0.00239(10) 0.51744(4) 0.0293(3) Uani 1 1 d . . . . .
O5 O 1.03460(10) 0.20234(12) 0.60954(4) 0.0359(3) Uani 1 1 d . . . . .
C1 C 0.76189(12) 0.24341(12) 0.60273(4) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.58960(12) 0.13666(12) 0.60543(4) 0.0152(2) Uani 1 1 d . . . . .
C3 C 0.81140(12) 0.36270(12) 0.60335(4) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.86242(12) 0.40506(13) 0.56832(4) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.90073(14) 0.51835(14) 0.56745(5) 0.0256(3) Uani 1 1 d . . . . .
H5 H 0.933532 0.546425 0.543779 0.031 Uiso 1 1 calc R U . . .
C6 C 0.89150(15) 0.59018(14) 0.60061(5) 0.0283(3) Uani 1 1 d . . . . .
H6 H 0.914682 0.667455 0.599247 0.034 Uiso 1 1 calc R U . . .
C7 C 0.84842(14) 0.54887(13) 0.63568(5) 0.0250(3) Uani 1 1 d . . . . .
H7 H 0.845272 0.598123 0.658740 0.030 Uiso 1 1 calc R U . . .
C8 C 0.80917(12) 0.43574(13) 0.63801(5) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.88069(12) 0.33423(12) 0.53122(4) 0.0187(3) Uani 1 1 d . . . . .
C10 C 0.79211(13) 0.29166(12) 0.50327(4) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.81248(14) 0.22682(13) 0.46905(5) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.752908 0.200056 0.449814 0.026 Uiso 1 1 calc R U . . .
C12 C 0.91748(15) 0.20027(13) 0.46232(5) 0.0240(3) Uani 1 1 d . . . . .
C13 C 1.00552(14) 0.24792(14) 0.48906(5) 0.0249(3) Uani 1 1 d . . . . .
H13 H 1.078277 0.232950 0.484319 0.030 Uiso 1 1 calc R U . . .
C14 C 0.98925(13) 0.31740(14) 0.52278(5) 0.0227(3) Uani 1 1 d . . . . .
C15 C 0.67595(13) 0.31594(14) 0.50917(5) 0.0245(3) Uani 1 1 d . . . . .
H15A H 0.634933 0.257132 0.524026 0.037 Uiso 1 1 calc R U . . .
H15B H 0.637895 0.319414 0.482571 0.037 Uiso 1 1 calc R U . . .
H15C H 0.679570 0.387033 0.524729 0.037 Uiso 1 1 calc R U . . .
C16 C 0.93479(18) 0.11913(15) 0.42786(6) 0.0344(4) Uani 1 1 d . . . . .
H16A H 0.928202 0.044453 0.437702 0.052 Uiso 1 1 calc R U . . .
H16B H 1.008937 0.139720 0.417685 0.052 Uiso 1 1 calc R U . . .
H16C H 0.878470 0.120567 0.405840 0.052 Uiso 1 1 calc R U . . .
C17 C 1.09105(14) 0.37520(18) 0.54772(6) 0.0329(4) Uani 1 1 d . . . . .
H17A H 1.114496 0.448320 0.537530 0.049 Uiso 1 1 calc R U . . .
H17B H 1.151379 0.330927 0.545441 0.049 Uiso 1 1 calc R U . . .
H17C H 1.073071 0.383703 0.576290 0.049 Uiso 1 1 calc R U . . .
C18 C 0.77480(13) 0.40351(12) 0.67951(4) 0.0190(3) Uani 1 1 d . . . . .
C19 C 0.85227(14) 0.36652(14) 0.70655(5) 0.0236(3) Uani 1 1 d . . . . .
C20 C 0.82711(14) 0.35410(14) 0.74700(5) 0.0248(3) Uani 1 1 d . . . . .
H20 H 0.879658 0.328978 0.764982 0.030 Uiso 1 1 calc R U . . .
C21 C 0.72777(15) 0.37723(13) 0.76192(5) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.65191(14) 0.41385(13) 0.73499(5) 0.0225(3) Uani 1 1 d . . . . .
H22 H 0.583307 0.429765 0.744569 0.027 Uiso 1 1 calc R U . . .
C23 C 0.67431(13) 0.42774(12) 0.69422(5) 0.0199(3) Uani 1 1 d . . . . .
C24 C 0.96286(16) 0.3419(2) 0.69292(6) 0.0376(4) Uani 1 1 d . . . . .
H24A H 0.952532 0.269727 0.677706 0.056 Uiso 1 1 calc R U . . .
H24B H 1.013389 0.340504 0.716771 0.056 Uiso 1 1 calc R U . . .
H24C H 0.994569 0.399401 0.675424 0.056 Uiso 1 1 calc R U . . .
C25 C 0.70122(18) 0.35937(15) 0.80564(5) 0.0323(4) Uani 1 1 d . . . . .
H25A H 0.671649 0.281261 0.808282 0.049 Uiso 1 1 calc R U . . .
H25B H 0.645781 0.405394 0.813805 0.049 Uiso 1 1 calc R U . . .
H25C H 0.769005 0.379865 0.823178 0.049 Uiso 1 1 calc R U . . .
C26 C 0.58836(15) 0.46551(15) 0.66644(5) 0.0294(4) Uani 1 1 d . . . . .
H26A H 0.624695 0.521022 0.649074 0.044 Uiso 1 1 calc R U . . .
H26B H 0.534719 0.498072 0.682730 0.044 Uiso 1 1 calc R U . . .
H26C H 0.549629 0.402069 0.649412 0.044 Uiso 1 1 calc R U . . .
C27 C 0.47103(12) 0.11879(11) 0.61578(4) 0.0151(2) Uani 1 1 d . . . . .
C28 C 0.38964(12) 0.16889(12) 0.59532(4) 0.0173(3) Uani 1 1 d . . . . .
C29 C 0.28220(13) 0.15515(13) 0.60927(5) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.226927 0.189832 0.596142 0.026 Uiso 1 1 calc R U . . .
C30 C 0.25474(13) 0.09135(13) 0.64216(5) 0.0213(3) Uani 1 1 d . . . . .
H30 H 0.182335 0.085724 0.652171 0.026 Uiso 1 1 calc R U . . .
C31 C 0.33356(12) 0.03612(12) 0.66020(4) 0.0192(3) Uani 1 1 d . . . . .
H31 H 0.313476 -0.010185 0.681720 0.023 Uiso 1 1 calc R U . . .
C32 C 0.44173(12) 0.04751(11) 0.64724(4) 0.0159(3) Uani 1 1 d . . . . .
C33 C 0.40210(12) 0.21719(12) 0.55463(4) 0.0177(3) Uani 1 1 d . . . . .
C34 C 0.39774(13) 0.14140(12) 0.52055(5) 0.0195(3) Uani 1 1 d . . . . .
C35 C 0.39036(13) 0.17935(14) 0.48152(5) 0.0230(3) Uani 1 1 d . . . . .
H35 H 0.388040 0.128338 0.458610 0.028 Uiso 1 1 calc R U . . .
C36 C 0.38631(13) 0.29060(14) 0.47542(5) 0.0249(3) Uani 1 1 d . . . . .
C37 C 0.39111(13) 0.36356(13) 0.50922(5) 0.0242(3) Uani 1 1 d . . . . .
H37 H 0.390097 0.439725 0.505350 0.029 Uiso 1 1 calc R U . . .
C38 C 0.39741(12) 0.32918(12) 0.54889(5) 0.0206(3) Uani 1 1 d . . . . .
C39 C 0.38926(15) 0.01868(13) 0.52600(5) 0.0241(3) Uani 1 1 d . . . . .
H39A H 0.458469 0.003312 0.539162 0.036 Uiso 1 1 calc R U . . .
H39B H 0.376681 -0.021995 0.499354 0.036 Uiso 1 1 calc R U . . .
H39C H 0.327125 -0.004838 0.543007 0.036 Uiso 1 1 calc R U . . .
C40 C 0.37525(17) 0.32991(17) 0.43299(6) 0.0355(4) Uani 1 1 d . . . . .
H40A H 0.332076 0.391300 0.433375 0.053 Uiso 1 1 calc R U . . .
H40B H 0.337230 0.268891 0.414657 0.053 Uiso 1 1 calc R U . . .
H40C H 0.449265 0.355043 0.423427 0.053 Uiso 1 1 calc R U . . .
C41 C 0.39439(17) 0.41249(14) 0.58403(6) 0.0321(4) Uani 1 1 d . . . . .
H41A H 0.375267 0.373658 0.608570 0.048 Uiso 1 1 calc R U . . .
H41B H 0.338466 0.459684 0.577773 0.048 Uiso 1 1 calc R U . . .
H41C H 0.467479 0.458326 0.588604 0.048 Uiso 1 1 calc R U . . .
C42 C 0.51966(12) -0.02179(12) 0.66621(4) 0.0166(3) Uani 1 1 d . . . . .
C43 C 0.59654(13) 0.02132(12) 0.69780(4) 0.0186(3) Uani 1 1 d . . . . .
C44 C 0.66528(14) -0.04759(14) 0.71482(5) 0.0230(3) Uani 1 1 d . . . . .
H44 H 0.718318 -0.017910 0.736063 0.028 Uiso 1 1 calc R U . . .
C45 C 0.65833(15) -0.15797(14) 0.70163(5) 0.0252(3) Uani 1 1 d . . . . .
C46 C 0.57797(15) -0.20036(13) 0.67117(5) 0.0234(3) Uani 1 1 d . . . . .
H46 H 0.570329 -0.276549 0.662525 0.028 Uiso 1 1 calc R U . . .
C47 C 0.50847(13) -0.13451(12) 0.65299(4) 0.0199(3) Uani 1 1 d . . . . .
C48 C 0.60650(15) 0.14024(13) 0.71358(5) 0.0258(3) Uani 1 1 d . . . . .
H48A H 0.647462 0.187953 0.694635 0.039 Uiso 1 1 calc R U . . .
H48B H 0.646376 0.149895 0.740304 0.039 Uiso 1 1 calc R U . . .
H48C H 0.532142 0.160346 0.716086 0.039 Uiso 1 1 calc R U . . .
C49 C 0.73756(18) -0.22947(17) 0.71901(6) 0.0365(4) Uani 1 1 d . . . . .
H49A H 0.697077 -0.303307 0.722809 0.055 Uiso 1 1 calc R U . . .
H49B H 0.770239 -0.195745 0.745278 0.055 Uiso 1 1 calc R U . . .
H49C H 0.796706 -0.235677 0.700201 0.055 Uiso 1 1 calc R U . . .
C50 C 0.42442(15) -0.18346(13) 0.61955(5) 0.0253(3) Uani 1 1 d . . . . .
H50A H 0.351452 -0.164216 0.625642 0.038 Uiso 1 1 calc R U . . .
H50B H 0.420174 -0.264154 0.617597 0.038 Uiso 1 1 calc R U . . .
H50C H 0.446941 -0.153841 0.593650 0.038 Uiso 1 1 calc R U . . .
C51 C 0.83165(14) -0.00776(15) 0.62686(5) 0.0280(3) Uani 1 1 d . . . . .
C52 C 0.82781(13) 0.03679(13) 0.54709(5) 0.0220(3) Uani 1 1 d . . . . .
C53 C 0.94305(14) 0.16561(14) 0.60323(5) 0.0254(3) Uani 1 1 d . . . . .
Fe2 Fe 0.26039(2) 0.83124(2) 0.88698(2) 0.02917(7) Uani 1 1 d . . . . .
O6 O 0.09960(11) 0.78671(11) 0.88284(4) 0.0293(3) Uani 1 1 d . . . . .
O7 O 0.10760(9) 0.92112(10) 0.84036(3) 0.0247(2) Uani 1 1 d . . . . .
O8 O 0.27770(15) 0.89674(19) 0.97523(5) 0.0617(5) Uani 1 1 d . . . . .
O9 O 0.28976(17) 0.59546(16) 0.89359(7) 0.0643(5) Uani 1 1 d . . . . .
O10 O 0.49507(12) 0.88166(15) 0.87344(4) 0.0455(4) Uani 1 1 d . . . . .
C66 C 0.27231(15) 0.78207(15) 0.71621(5) 0.0281(3) Uani 1 1 d . . . . .
H66 H 0.320700 0.730073 0.710139 0.034 Uiso 1 1 calc R U . . .
C54 C 0.22638(13) 0.93302(16) 0.85128(5) 0.0260(3) Uani 1 1 d . . . . .
C55 C 0.05009(14) 0.84154(14) 0.85951(5) 0.0245(3) Uani 1 1 d . . . . .
C56 C 0.28207(13) 1.03032(15) 0.83071(5) 0.0244(3) Uani 1 1 d . . . . .
C57 C 0.27371(14) 1.03401(15) 0.78770(5) 0.0246(3) Uani 1 1 d . . . . .
C58 C 0.32116(15) 1.12967(15) 0.76950(5) 0.0270(3) Uani 1 1 d . . . . .
H58 H 0.313177 1.132519 0.740801 0.032 Uiso 1 1 calc R U . . .
C59 C 0.37913(16) 1.21968(15) 0.79223(5) 0.0295(4) Uani 1 1 d . . . . .
H59 H 0.409228 1.284534 0.779540 0.035 Uiso 1 1 calc R U . . .
C60 C 0.39255(15) 1.21346(16) 0.83408(5) 0.0292(3) Uani 1 1 d . . . . .
H60 H 0.434583 1.274088 0.849799 0.035 Uiso 1 1 calc R U . . .
C61 C 0.34606(14) 1.12076(16) 0.85365(5) 0.0273(3) Uani 1 1 d . . . . .
C62 C 0.23091(14) 0.93804(15) 0.75822(5) 0.0249(3) Uani 1 1 d . . . . .
C63 C 0.13136(14) 0.93480(17) 0.73432(5) 0.0307(4) Uani 1 1 d . . . . .
C64 C 0.10513(16) 0.85517(18) 0.70215(6) 0.0356(4) Uani 1 1 d . . . . .
H64 H 0.037934 0.853614 0.686261 0.043 Uiso 1 1 calc R U . . .
C65 C 0.17464(16) 0.77741(17) 0.69249(6) 0.0337(4) Uani 1 1 d . . . . .
C67 C 0.30200(14) 0.86080(14) 0.74880(5) 0.0238(3) Uani 1 1 d . . . . .
C68 C 0.05579(18) 1.0192(2) 0.74282(7) 0.0447(5) Uani 1 1 d . . . . .
H68A H 0.085892 1.089154 0.731497 0.067 Uiso 1 1 calc R U . . .
H68B H 0.050649 1.031062 0.772272 0.067 Uiso 1 1 calc R U . . .
H68C H -0.018319 0.992229 0.730218 0.067 Uiso 1 1 calc R U . . .
C69 C 0.1451(2) 0.69034(19) 0.65793(6) 0.0439(5) Uani 1 1 d . . . . .
H69A H 0.209844 0.653999 0.652555 0.066 Uiso 1 1 calc R U . . .
H69B H 0.122888 0.725284 0.633479 0.066 Uiso 1 1 calc R U . . .
H69C H 0.083572 0.635221 0.665337 0.066 Uiso 1 1 calc R U . . .
C70 C 0.41248(14) 0.86360(15) 0.77156(5) 0.0266(3) Uani 1 1 d . . . . .
H70A H 0.401101 0.827167 0.797103 0.040 Uiso 1 1 calc R U . . .
H70B H 0.447265 0.940650 0.777485 0.040 Uiso 1 1 calc R U . . .
H70C H 0.460885 0.824793 0.754870 0.040 Uiso 1 1 calc R U . . .
C71 C 0.36802(15) 1.12753(18) 0.89892(5) 0.0329(4) Uani 1 1 d . . . . .
C72 C 0.47798(16) 1.1325(2) 0.91523(6) 0.0395(5) Uani 1 1 d . . . . .
C73 C 0.4984(2) 1.1465(3) 0.95737(7) 0.0554(7) Uani 1 1 d . . . . .
H73 H 0.571913 1.146991 0.968322 0.066 Uiso 1 1 calc R U . . .
C74 C 0.4153(2) 1.1596(3) 0.98370(7) 0.0628(8) Uani 1 1 d . . . . .
C75 C 0.3080(2) 1.1583(3) 0.96697(6) 0.0534(6) Uani 1 1 d . . . . .
H75 H 0.250307 1.168889 0.984584 0.064 Uiso 1 1 calc R U . . .
C76 C 0.28270(17) 1.1421(2) 0.92529(6) 0.0388(5) Uani 1 1 d . . . . .
C77 C 0.57601(17) 1.1279(2) 0.88880(7) 0.0472(5) Uani 1 1 d . . . . .
H77A H 0.609856 1.203316 0.883654 0.071 Uiso 1 1 calc R U . . .
H77B H 0.550543 1.086965 0.862894 0.071 Uiso 1 1 calc R U . . .
H77C H 0.631014 1.090467 0.902768 0.071 Uiso 1 1 calc R U . . .
C78 C 0.4396(3) 1.1729(4) 1.02941(8) 0.0940(13) Uani 1 1 d . . . . .
H78A H 0.381823 1.208393 1.042181 0.141 Uiso 1 1 calc R U . . .
H78B H 0.512085 1.218969 1.035396 0.141 Uiso 1 1 calc R U . . .
H78C H 0.440654 1.099981 1.040144 0.141 Uiso 1 1 calc R U . . .
C79 C 0.16453(17) 1.1420(2) 0.90970(6) 0.0463(5) Uani 1 1 d . . . . .
H79A H 0.163078 1.153117 0.880488 0.069 Uiso 1 1 calc R U . . .
H79B H 0.133977 1.201851 0.924079 0.069 Uiso 1 1 calc R U . . .
H79C H 0.119737 1.070812 0.914416 0.069 Uiso 1 1 calc R U . . .
C80 C -0.07173(14) 0.81243(14) 0.84977(5) 0.0256(3) Uani 1 1 d . . . . .
C81 C -0.14499(14) 0.88984(15) 0.85647(6) 0.0294(4) Uani 1 1 d . . . . .
C82 C -0.25723(15) 0.85811(17) 0.84370(7) 0.0375(4) Uani 1 1 d . . . . .
H82 H -0.307660 0.909502 0.847339 0.045 Uiso 1 1 calc R U . . .
C83 C -0.29570(16) 0.75428(18) 0.82605(7) 0.0413(5) Uani 1 1 d . . . . .
H83 H -0.371254 0.735960 0.816509 0.050 Uiso 1 1 calc R U . . .
C84 C -0.22477(16) 0.67612(16) 0.82209(7) 0.0351(4) Uani 1 1 d . . . . .
H84 H -0.252648 0.603680 0.810818 0.042 Uiso 1 1 calc R U . . .
C85 C -0.11231(14) 0.70348(15) 0.83463(5) 0.0276(3) Uani 1 1 d . . . . .
C86 C -0.11776(14) 0.99629(15) 0.88207(6) 0.0302(4) Uani 1 1 d . . . . .
C87 C -0.12492(15) 1.09809(16) 0.86539(6) 0.0329(4) Uani 1 1 d . . . . .
C88 C -0.12102(17) 1.19220(17) 0.89108(7) 0.0386(4) Uani 1 1 d . . . . .
H88 H -0.123559 1.261330 0.879608 0.046 Uiso 1 1 calc R U . . .
C89 C -0.11351(18) 1.18836(18) 0.93306(7) 0.0422(5) Uani 1 1 d . . . . .
C90 C -0.10402(19) 1.08745(19) 0.94913(7) 0.0431(5) Uani 1 1 d . . . . .
H90 H -0.096070 1.084163 0.977808 0.052 Uiso 1 1 calc R U . . .
C91 C -0.10579(17) 0.99089(17) 0.92452(6) 0.0373(4) Uani 1 1 d . . . . .
C92 C -0.14126(19) 1.10644(18) 0.82012(7) 0.0420(5) Uani 1 1 d . . . . .
H92A H -0.106777 1.049261 0.805759 0.063 Uiso 1 1 calc R U . . .
H92B H -0.106708 1.179663 0.812716 0.063 Uiso 1 1 calc R U . . .
H92C H -0.220906 1.095816 0.812478 0.063 Uiso 1 1 calc R U . . .
C93 C -0.1169(2) 1.2905(2) 0.96091(9) 0.0587(7) Uani 1 1 d . . . . .
H93A H -0.110517 1.271542 0.989321 0.088 Uiso 1 1 calc R U . . .
H93B H -0.055028 1.347971 0.955572 0.088 Uiso 1 1 calc R U . . .
H93C H -0.187367 1.318087 0.955827 0.088 Uiso 1 1 calc R U . . .
C94 C -0.0984(2) 0.8834(2) 0.94415(7) 0.0491(6) Uani 1 1 d . . . . .
H94A H -0.097941 0.895737 0.973779 0.074 Uiso 1 1 calc R U . . .
H94B H -0.029964 0.856237 0.936673 0.074 Uiso 1 1 calc R U . . .
H94C H -0.162683 0.828402 0.934710 0.074 Uiso 1 1 calc R U . . .
C95 C -0.04158(15) 0.61339(14) 0.83219(5) 0.0278(3) Uani 1 1 d . . . . .
C96 C -0.02878(18) 0.55071(17) 0.86617(6) 0.0375(4) Uani 1 1 d . . . . .
C97 C 0.03379(19) 0.46473(17) 0.86290(7) 0.0430(5) Uani 1 1 d . . . . .
H97 H 0.042192 0.421982 0.885713 0.052 Uiso 1 1 calc R U . . .
C98 C 0.08437(17) 0.43943(16) 0.82734(7) 0.0395(5) Uani 1 1 d . . . . .
C99 C 0.07098(17) 0.50241(16) 0.79443(7) 0.0361(4) Uani 1 1 d . . . . .
H99 H 0.106281 0.487008 0.770089 0.043 Uiso 1 1 calc R U . . .
C100 C 0.00714(15) 0.58788(15) 0.79594(6) 0.0294(3) Uani 1 1 d . . . . .
C101 C -0.0805(3) 0.5764(2) 0.90567(7) 0.0587(7) Uani 1 1 d . . . . .
H10A H -0.121346 0.638816 0.902658 0.088 Uiso 1 1 calc R U . . .
H10B H -0.131763 0.511356 0.912670 0.088 Uiso 1 1 calc R U . . .
H10C H -0.022051 0.595597 0.927337 0.088 Uiso 1 1 calc R U . . .
C102 C 0.1524(2) 0.34607(19) 0.82475(10) 0.0581(7) Uani 1 1 d . . . . .
H10D H 0.103142 0.275105 0.825034 0.087 Uiso 1 1 calc R U . . .
H10E H 0.206307 0.353937 0.848053 0.087 Uiso 1 1 calc R U . . .
H10F H 0.191884 0.348616 0.799471 0.087 Uiso 1 1 calc R U . . .
C103 C -0.0117(2) 0.64857(19) 0.75856(6) 0.0460(5) Uani 1 1 d . . . . .
H10G H -0.090382 0.632497 0.749427 0.069 Uiso 1 1 calc R U . . .
H10H H 0.033716 0.624505 0.736978 0.069 Uiso 1 1 calc R U . . .
H10I H 0.009142 0.728347 0.764856 0.069 Uiso 1 1 calc R U . . .
C104 C 0.26967(17) 0.8689(2) 0.94122(6) 0.0418(5) Uani 1 1 d . . . . .
C105 C 0.27750(18) 0.6858(2) 0.89133(7) 0.0435(5) Uani 1 1 d . . . . .
C106 C 0.40242(16) 0.86545(18) 0.87930(5) 0.0345(4) Uani 1 1 d . . . . .
O11 O 0.35524(12) 0.46277(11) 0.74855(4) 0.0366(3) Uani 1 1 d . . . . .
C107 C 0.29792(17) 0.46762(16) 0.71052(6) 0.0353(4) Uani 1 1 d . . . . .
H10J H 0.345535 0.514291 0.692595 0.042 Uiso 1 1 calc R U . . .
H10K H 0.229578 0.500689 0.714464 0.042 Uiso 1 1 calc R U . . .
C108 C 0.26863(19) 0.35257(18) 0.69143(7) 0.0417(5) Uani 1 1 d . . . . .
H10L H 0.231569 0.355008 0.664585 0.062 Uiso 1 1 calc R U . . .
H10M H 0.218681 0.307851 0.708730 0.062 Uiso 1 1 calc R U . . .
H10N H 0.336473 0.319526 0.688471 0.062 Uiso 1 1 calc R U . . .
C109 C 0.38406(18) 0.56696(16) 0.76994(7) 0.0388(4) Uani 1 1 d . . . . .
H10O H 0.317130 0.603077 0.772710 0.047 Uiso 1 1 calc R U . . .
H10P H 0.438366 0.615181 0.754793 0.047 Uiso 1 1 calc R U . . .
C110 C 0.4334(2) 0.55113(19) 0.81107(7) 0.0468(5) Uani 1 1 d . . . . .
H11A H 0.501805 0.519018 0.808139 0.070 Uiso 1 1 calc R U . . .
H11B H 0.380303 0.501175 0.825528 0.070 Uiso 1 1 calc R U . . .
H11C H 0.450518 0.622816 0.826539 0.070 Uiso 1 1 calc R U . . .
O12 O -0.3137(2) 0.51535(18) 0.96609(5) 0.0687(6) Uani 1 1 d . . . . .
C111 C -0.4179(4) 0.4934(5) 0.95014(13) 0.1150(17) Uani 1 1 d . . . . .
H11D H -0.457542 0.553772 0.959990 0.138 Uiso 1 1 calc R U . . .
H11E H -0.453845 0.424639 0.961520 0.138 Uiso 1 1 calc R U . . .
C112 C -0.4357(5) 0.4806(6) 0.90784(12) 0.144(2) Uani 1 1 d . . . . .
H11F H -0.515677 0.464958 0.900829 0.216 Uiso 1 1 calc R U . . .
H11G H -0.403795 0.548839 0.895759 0.216 Uiso 1 1 calc R U . . .
H11H H -0.400078 0.419024 0.897297 0.216 Uiso 1 1 calc R U . . .
C113 C -0.2898(4) 0.5286(5) 1.00683(12) 0.128(2) Uani 1 1 d . . . . .
H11I H -0.319468 0.458619 1.018872 0.154 Uiso 1 1 calc R U . . .
H11J H -0.331073 0.586339 1.017919 0.154 Uiso 1 1 calc R U . . .
C114 C -0.1789(3) 0.5573(4) 1.02045(10) 0.0916(12) Uani 1 1 d . . . . .
H11K H -0.173714 0.564144 1.050253 0.137 Uiso 1 1 calc R U . . .
H11L H -0.136609 0.499826 1.010816 0.137 Uiso 1 1 calc R U . . .
H11M H -0.148267 0.628131 1.009858 0.137 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 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 '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
C1 Fe1 O1 81.81(5) . . ?
C1 Fe1 C52 125.24(6) . . ?
C51 Fe1 O1 91.16(6) . . ?
C51 Fe1 C1 139.23(7) . . ?
C51 Fe1 C52 95.52(7) . . ?
C52 Fe1 O1 99.52(6) . . ?
C53 Fe1 O1 168.17(6) . . ?
C53 Fe1 C1 89.89(7) . . ?
C53 Fe1 C51 89.65(8) . . ?
C53 Fe1 C52 92.15(8) . . ?
C2 O1 Fe1 113.51(10) . . ?
C2 O2 C1 112.25(11) . . ?
O2 C1 Fe1 113.07(10) . . ?
O2 C1 C3 107.13(11) . . ?
C3 C1 Fe1 139.77(11) . . ?
O1 C2 O2 119.04(13) . . ?
O1 C2 C27 122.65(13) . . ?
O2 C2 C27 118.03(12) . . ?
C4 C3 C1 119.59(13) . . ?
C8 C3 C1 121.85(13) . . ?
C8 C3 C4 118.56(14) . . ?
C3 C4 C9 123.78(13) . . ?
C5 C4 C3 119.89(14) . . ?
C5 C4 C9 116.31(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.89(15) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.61(15) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.47(15) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C18 126.17(14) . . ?
C7 C8 C3 119.29(14) . . ?
C7 C8 C18 114.42(14) . . ?
C10 C9 C4 120.94(14) . . ?
C10 C9 C14 119.47(14) . . ?
C14 C9 C4 119.41(14) . . ?
C9 C10 C15 121.40(14) . . ?
C11 C10 C9 119.27(14) . . ?
C11 C10 C15 119.32(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.90(15) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 118.09(15) . . ?
C11 C12 C16 120.91(16) . . ?
C13 C12 C16 120.97(16) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.56(15) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C17 122.72(15) . . ?
C13 C14 C9 119.24(15) . . ?
C13 C14 C17 117.98(15) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C8 119.44(14) . . ?
C23 C18 C8 120.64(13) . . ?
C23 C18 C19 118.99(14) . . ?
C18 C19 C24 121.59(15) . . ?
C20 C19 C18 119.45(15) . . ?
C20 C19 C24 118.95(15) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.18(15) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C22 117.91(15) . . ?
C20 C21 C25 120.96(15) . . ?
C22 C21 C25 121.10(16) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.59(15) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C26 120.95(14) . . ?
C22 C23 C18 119.87(14) . . ?
C22 C23 C26 119.15(15) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C2 122.42(12) . . ?
C28 C27 C32 120.44(13) . . ?
C32 C27 C2 117.13(12) . . ?
C27 C28 C33 124.73(13) . . ?
C29 C28 C27 118.59(13) . . ?
C29 C28 C33 115.51(13) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.07(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.73(14) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.03(14) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C42 123.46(13) . . ?
C31 C32 C27 118.80(13) . . ?
C31 C32 C42 117.66(12) . . ?
C34 C33 C28 116.62(13) . . ?
C38 C33 C28 122.61(14) . . ?
C38 C33 C34 119.72(13) . . ?
C33 C34 C39 120.53(13) . . ?
C35 C34 C33 119.38(14) . . ?
C35 C34 C39 119.81(14) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.43(15) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C40 120.82(17) . . ?
C37 C36 C35 118.26(14) . . ?
C37 C36 C40 120.92(15) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.32(14) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C41 122.11(14) . . ?
C37 C38 C33 118.86(15) . . ?
C37 C38 C41 118.99(14) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C32 121.60(13) . . ?
C43 C42 C47 120.21(13) . . ?
C47 C42 C32 118.08(13) . . ?
C42 C43 C44 119.09(14) . . ?
C42 C43 C48 121.10(13) . . ?
C44 C43 C48 119.82(14) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 121.92(15) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 117.99(14) . . ?
C44 C45 C49 120.98(16) . . ?
C46 C45 C49 121.01(16) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.07(15) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C50 121.17(13) . . ?
C46 C47 C42 118.64(14) . . ?
C46 C47 C50 120.18(14) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C51 Fe1 176.46(17) . . ?
O4 C52 Fe1 173.51(15) . . ?
O5 C53 Fe1 176.85(16) . . ?
C54 Fe2 O6 82.03(6) . . ?
C104 Fe2 O6 95.86(8) . . ?
C104 Fe2 C54 119.08(9) . . ?
C104 Fe2 C105 96.39(10) . . ?
C105 Fe2 O6 89.36(8) . . ?
C105 Fe2 C54 144.08(9) . . ?
C106 Fe2 O6 167.62(7) . . ?
C106 Fe2 C54 91.19(8) . . ?
C106 Fe2 C104 96.49(9) . . ?
C106 Fe2 C105 90.13(10) . . ?
C55 O6 Fe2 113.92(11) . . ?
C55 O7 C54 111.85(12) . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.26(18) . . ?
C67 C66 H66 118.9 . . ?
O7 C54 Fe2 112.75(11) . . ?
O7 C54 C56 107.43(13) . . ?
C56 C54 Fe2 139.74(12) . . ?
O6 C55 O7 119.43(15) . . ?
O6 C55 C80 121.22(15) . . ?
O7 C55 C80 119.11(14) . . ?
C57 C56 C54 121.04(16) . . ?
C61 C56 C54 120.62(14) . . ?
C61 C56 C57 118.33(16) . . ?
C56 C57 C62 125.58(15) . . ?
C58 C57 C56 119.58(16) . . ?
C58 C57 C62 114.32(14) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.68(16) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.61(17) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.87(18) . . ?
C61 C60 H60 119.1 . . ?
C56 C61 C71 125.11(16) . . ?
C60 C61 C56 119.73(15) . . ?
C60 C61 C71 115.15(17) . . ?
C63 C62 C57 121.53(16) . . ?
C67 C62 C57 118.29(15) . . ?
C67 C62 C63 119.07(17) . . ?
C62 C63 C68 120.11(18) . . ?
C64 C63 C62 119.59(18) . . ?
C64 C63 C68 120.28(17) . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 122.08(17) . . ?
C65 C64 H64 119.0 . . ?
C66 C65 C64 117.55(18) . . ?
C66 C65 C69 120.6(2) . . ?
C64 C65 C69 121.88(18) . . ?
C66 C67 C62 119.46(15) . . ?
C66 C67 C70 118.66(15) . . ?
C62 C67 C70 121.82(15) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C61 119.56(16) . . ?
C76 C71 C61 120.66(16) . . ?
C76 C71 C72 119.36(17) . . ?
C71 C72 C77 122.71(17) . . ?
C73 C72 C71 119.03(19) . . ?
C73 C72 C77 118.21(19) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(2) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C75 117.9(2) . . ?
C73 C74 C78 121.1(2) . . ?
C75 C74 C78 120.9(2) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 C74 122.1(2) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C79 122.00(17) . . ?
C75 C76 C71 119.30(19) . . ?
C75 C76 C79 118.70(18) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C55 121.64(16) . . ?
C85 C80 C55 117.66(14) . . ?
C85 C80 C81 120.68(16) . . ?
C80 C81 C86 125.30(16) . . ?
C82 C81 C80 117.88(17) . . ?
C82 C81 C86 116.04(15) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 C81 121.42(17) . . ?
C83 C82 H82 119.3 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.36(19) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.8 . . ?
C83 C84 C85 120.33(19) . . ?
C85 C84 H84 119.8 . . ?
C80 C85 C95 123.23(16) . . ?
C84 C85 C80 118.95(16) . . ?
C84 C85 C95 117.80(17) . . ?
C87 C86 C81 120.90(17) . . ?
C87 C86 C91 119.83(18) . . ?
C91 C86 C81 118.17(17) . . ?
C86 C87 C92 121.29(18) . . ?
C88 C87 C86 119.40(19) . . ?
C88 C87 C92 119.27(18) . . ?
C87 C88 H88 119.1 . . ?
C87 C88 C89 121.9(2) . . ?
C89 C88 H88 119.1 . . ?
C88 C89 C90 118.0(2) . . ?
C88 C89 C93 121.4(2) . . ?
C90 C89 C93 120.6(2) . . ?
C89 C90 H90 118.9 . . ?
C89 C90 C91 122.1(2) . . ?
C91 C90 H90 118.9 . . ?
C86 C91 C94 122.08(19) . . ?
C90 C91 C86 118.66(19) . . ?
C90 C91 C94 119.2(2) . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C85 119.48(16) . . ?
C100 C95 C85 120.51(15) . . ?
C100 C95 C96 119.94(16) . . ?
C95 C96 C101 121.06(18) . . ?
C97 C96 C95 118.74(19) . . ?
C97 C96 C101 120.20(18) . . ?
C96 C97 H97 118.9 . . ?
C98 C97 C96 122.10(19) . . ?
C98 C97 H97 118.9 . . ?
C97 C98 C102 121.0(2) . . ?
C99 C98 C97 118.11(18) . . ?
C99 C98 C102 120.9(2) . . ?
C98 C99 H99 119.0 . . ?
C98 C99 C100 121.90(19) . . ?
C100 C99 H99 119.0 . . ?
C95 C100 C103 120.81(17) . . ?
C99 C100 C95 119.17(17) . . ?
C99 C100 C103 119.98(18) . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C98 C102 H10D 109.5 . . ?
C98 C102 H10E 109.5 . . ?
C98 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O8 C104 Fe2 177.3(2) . . ?
O9 C105 Fe2 178.7(2) . . ?
O10 C106 Fe2 176.1(2) . . ?
C109 O11 C107 113.48(15) . . ?
O11 C107 H10J 110.0 . . ?
O11 C107 H10K 110.0 . . ?
O11 C107 C108 108.62(16) . . ?
H10J C107 H10K 108.3 . . ?
C108 C107 H10J 110.0 . . ?
C108 C107 H10K 110.0 . . ?
C107 C108 H10L 109.5 . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10L C108 H10M 109.5 . . ?
H10L C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
O11 C109 H10O 109.9 . . ?
O11 C109 H10P 109.9 . . ?
O11 C109 C110 109.07(16) . . ?
H10O C109 H10P 108.3 . . ?
C110 C109 H10O 109.9 . . ?
C110 C109 H10P 109.9 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C111 O12 C113 122.4(3) . . ?
O12 C111 H11D 107.6 . . ?
O12 C111 H11E 107.6 . . ?
O12 C111 C112 119.0(4) . . ?
H11D C111 H11E 107.0 . . ?
C112 C111 H11D 107.6 . . ?
C112 C111 H11E 107.6 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
O12 C113 H11I 107.8 . . ?
O12 C113 H11J 107.8 . . ?
O12 C113 C114 118.1(4) . . ?
H11I C113 H11J 107.1 . . ?
C114 C113 H11I 107.8 . . ?
C114 C113 H11J 107.8 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
H11K C114 H11L 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 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 O1 1.9686(11) . ?
Fe1 C1 1.8362(15) . ?
Fe1 C51 1.8297(17) . ?
Fe1 C52 1.8374(16) . ?
Fe1 C53 1.7483(18) . ?
O1 C2 1.2482(17) . ?
O2 C1 1.4583(17) . ?
O2 C2 1.3214(18) . ?
O3 C51 1.142(2) . ?
O4 C52 1.141(2) . ?
O5 C53 1.145(2) . ?
C1 C3 1.493(2) . ?
C2 C27 1.487(2) . ?
C3 C4 1.422(2) . ?
C3 C8 1.416(2) . ?
C4 C5 1.398(2) . ?
C4 C9 1.504(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(2) . ?
C8 C18 1.504(2) . ?
C9 C10 1.406(2) . ?
C9 C14 1.407(2) . ?
C10 C11 1.396(2) . ?
C10 C15 1.508(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 C13 1.394(2) . ?
C12 C16 1.511(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(2) . ?
C14 C17 1.517(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(2) . ?
C18 C23 1.403(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.507(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 C22 1.393(2) . ?
C21 C25 1.511(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C26 1.503(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.4090(19) . ?
C27 C32 1.4154(19) . ?
C28 C29 1.397(2) . ?
C28 C33 1.500(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C32 C42 1.5039(19) . ?
C33 C34 1.411(2) . ?
C33 C38 1.404(2) . ?
C34 C35 1.396(2) . ?
C34 C39 1.512(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(2) . ?
C36 C37 1.383(3) . ?
C36 C40 1.511(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(2) . ?
C38 C41 1.506(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.396(2) . ?
C42 C47 1.409(2) . ?
C43 C44 1.397(2) . ?
C43 C48 1.505(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(2) . ?
C45 C46 1.394(2) . ?
C45 C49 1.513(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(2) . ?
C47 C50 1.506(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Fe2 O6 1.9509(13) . ?
Fe2 C54 1.8394(16) . ?
Fe2 C104 1.816(2) . ?
Fe2 C105 1.836(2) . ?
Fe2 C106 1.752(2) . ?
O6 C55 1.2427(19) . ?
O7 C54 1.461(2) . ?
O7 C55 1.319(2) . ?
O8 C104 1.150(3) . ?
O9 C105 1.144(3) . ?
O10 C106 1.144(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.388(3) . ?
C66 C67 1.401(2) . ?
C54 C56 1.492(2) . ?
C55 C80 1.491(2) . ?
C56 C57 1.421(2) . ?
C56 C61 1.416(3) . ?
C57 C58 1.404(2) . ?
C57 C62 1.498(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(3) . ?
C61 C71 1.500(2) . ?
C62 C63 1.412(2) . ?
C62 C67 1.407(2) . ?
C63 C64 1.393(3) . ?
C63 C68 1.507(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(3) . ?
C65 C69 1.510(3) . ?
C67 C70 1.508(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.414(3) . ?
C71 C76 1.410(3) . ?
C72 C73 1.397(3) . ?
C72 C77 1.515(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(4) . ?
C74 C75 1.395(3) . ?
C74 C78 1.518(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(3) . ?
C76 C79 1.508(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.412(2) . ?
C80 C85 1.407(3) . ?
C81 C82 1.405(3) . ?
C81 C86 1.499(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.375(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.400(3) . ?
C85 C95 1.500(2) . ?
C86 C87 1.403(3) . ?
C86 C91 1.407(3) . ?
C87 C88 1.386(3) . ?
C87 C92 1.508(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.387(3) . ?
C89 C90 1.389(3) . ?
C89 C93 1.517(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.393(3) . ?
C91 C94 1.511(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.408(2) . ?
C95 C100 1.398(3) . ?
C96 C97 1.392(3) . ?
C96 C101 1.510(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.390(3) . ?
C98 C99 1.383(3) . ?
C98 C102 1.511(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.395(3) . ?
C100 C103 1.500(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
O11 C107 1.417(2) . ?
O11 C109 1.412(2) . ?
C107 H10J 0.9900 . ?
C107 H10K 0.9900 . ?
C107 C108 1.497(3) . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C109 C110 1.494(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
O12 C111 1.336(5) . ?
O12 C113 1.358(4) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.398(5) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C114 1.393(6) . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 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
Fe1 O1 C2 O2 5.52(16) . . . . ?
Fe1 O1 C2 C27 -168.32(10) . . . . ?
Fe1 C1 C3 C4 60.2(2) . . . . ?
Fe1 C1 C3 C8 -119.80(17) . . . . ?
O1 Fe1 C1 O2 3.84(9) . . . . ?
O1 Fe1 C1 C3 -173.75(17) . . . . ?
O1 C2 C27 C28 -127.68(15) . . . . ?
O1 C2 C27 C32 51.73(19) . . . . ?
O2 C1 C3 C4 -117.46(14) . . . . ?
O2 C1 C3 C8 62.53(17) . . . . ?
O2 C2 C27 C28 58.43(19) . . . . ?
O2 C2 C27 C32 -122.17(14) . . . . ?
C1 O2 C2 O1 -2.32(17) . . . . ?
C1 O2 C2 C27 171.80(11) . . . . ?
C1 C3 C4 C5 174.71(14) . . . . ?
C1 C3 C4 C9 -6.5(2) . . . . ?
C1 C3 C8 C7 -174.57(14) . . . . ?
C1 C3 C8 C18 9.7(2) . . . . ?
C2 O2 C1 Fe1 -2.25(14) . . . . ?
C2 O2 C1 C3 176.12(11) . . . . ?
C2 C27 C28 C29 -174.63(14) . . . . ?
C2 C27 C28 C33 18.3(2) . . . . ?
C2 C27 C32 C31 174.56(13) . . . . ?
C2 C27 C32 C42 -8.7(2) . . . . ?
C3 C4 C5 C6 1.1(2) . . . . ?
C3 C4 C9 C10 75.67(19) . . . . ?
C3 C4 C9 C14 -109.23(17) . . . . ?
C3 C8 C18 C19 82.6(2) . . . . ?
C3 C8 C18 C23 -108.59(18) . . . . ?
C4 C3 C8 C7 5.4(2) . . . . ?
C4 C3 C8 C18 -170.29(14) . . . . ?
C4 C5 C6 C7 2.9(3) . . . . ?
C4 C9 C10 C11 179.59(13) . . . . ?
C4 C9 C10 C15 0.5(2) . . . . ?
C4 C9 C14 C13 177.56(14) . . . . ?
C4 C9 C14 C17 -5.0(2) . . . . ?
C5 C4 C9 C10 -105.51(17) . . . . ?
C5 C4 C9 C14 69.59(19) . . . . ?
C5 C6 C7 C8 -2.7(3) . . . . ?
C6 C7 C8 C3 -1.5(2) . . . . ?
C6 C7 C8 C18 174.70(15) . . . . ?
C7 C8 C18 C19 -93.32(18) . . . . ?
C7 C8 C18 C23 75.52(19) . . . . ?
C8 C3 C4 C5 -5.3(2) . . . . ?
C8 C3 C4 C9 173.50(14) . . . . ?
C8 C18 C19 C20 169.49(15) . . . . ?
C8 C18 C19 C24 -9.4(2) . . . . ?
C8 C18 C23 C22 -169.59(14) . . . . ?
C8 C18 C23 C26 12.2(2) . . . . ?
C9 C4 C5 C6 -177.72(15) . . . . ?
C9 C10 C11 C12 1.9(2) . . . . ?
C10 C9 C14 C13 -7.3(2) . . . . ?
C10 C9 C14 C17 170.15(15) . . . . ?
C10 C11 C12 C13 -5.3(2) . . . . ?
C10 C11 C12 C16 172.66(15) . . . . ?
C11 C12 C13 C14 2.4(2) . . . . ?
C12 C13 C14 C9 3.8(2) . . . . ?
C12 C13 C14 C17 -173.70(15) . . . . ?
C14 C9 C10 C11 4.5(2) . . . . ?
C14 C9 C10 C15 -174.61(14) . . . . ?
C15 C10 C11 C12 -179.00(14) . . . . ?
C16 C12 C13 C14 -175.57(15) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C18 C23 C22 -0.7(2) . . . . ?
C19 C18 C23 C26 -178.94(15) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C19 C20 C21 C25 177.97(16) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C21 C22 C23 C26 178.90(15) . . . . ?
C23 C18 C19 C20 0.5(2) . . . . ?
C23 C18 C19 C24 -178.44(16) . . . . ?
C24 C19 C20 C21 178.78(17) . . . . ?
C25 C21 C22 C23 -178.21(15) . . . . ?
C27 C28 C29 C30 -1.4(2) . . . . ?
C27 C28 C33 C34 72.20(19) . . . . ?
C27 C28 C33 C38 -119.54(17) . . . . ?
C27 C32 C42 C43 84.24(19) . . . . ?
C27 C32 C42 C47 -99.76(17) . . . . ?
C28 C27 C32 C31 -6.0(2) . . . . ?
C28 C27 C32 C42 170.69(13) . . . . ?
C28 C29 C30 C31 -3.1(2) . . . . ?
C28 C33 C34 C35 169.51(14) . . . . ?
C28 C33 C34 C39 -4.3(2) . . . . ?
C28 C33 C38 C37 -169.41(14) . . . . ?
C28 C33 C38 C41 8.1(2) . . . . ?
C29 C28 C33 C34 -95.21(16) . . . . ?
C29 C28 C33 C38 73.05(19) . . . . ?
C29 C30 C31 C32 3.1(2) . . . . ?
C30 C31 C32 C27 1.4(2) . . . . ?
C30 C31 C32 C42 -175.47(14) . . . . ?
C31 C32 C42 C43 -99.00(18) . . . . ?
C31 C32 C42 C47 76.99(18) . . . . ?
C32 C27 C28 C29 6.0(2) . . . . ?
C32 C27 C28 C33 -161.08(14) . . . . ?
C32 C42 C43 C44 178.68(14) . . . . ?
C32 C42 C43 C48 -1.5(2) . . . . ?
C32 C42 C47 C46 -178.13(14) . . . . ?
C32 C42 C47 C50 2.7(2) . . . . ?
C33 C28 C29 C30 166.84(14) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C34 C33 C38 C37 -1.5(2) . . . . ?
C34 C33 C38 C41 176.04(15) . . . . ?
C34 C35 C36 C37 0.7(2) . . . . ?
C34 C35 C36 C40 -178.36(16) . . . . ?
C35 C36 C37 C38 -1.4(2) . . . . ?
C36 C37 C38 C33 1.8(2) . . . . ?
C36 C37 C38 C41 -175.82(16) . . . . ?
C38 C33 C34 C35 0.9(2) . . . . ?
C38 C33 C34 C39 -172.88(14) . . . . ?
C39 C34 C35 C36 173.31(15) . . . . ?
C40 C36 C37 C38 177.70(16) . . . . ?
C42 C43 C44 C45 -0.9(2) . . . . ?
C43 C42 C47 C46 -2.1(2) . . . . ?
C43 C42 C47 C50 178.71(15) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C43 C44 C45 C49 176.82(17) . . . . ?
C44 C45 C46 C47 2.3(3) . . . . ?
C45 C46 C47 C42 -0.5(2) . . . . ?
C45 C46 C47 C50 178.70(16) . . . . ?
C47 C42 C43 C44 2.8(2) . . . . ?
C47 C42 C43 C48 -177.39(14) . . . . ?
C48 C43 C44 C45 179.26(15) . . . . ?
C49 C45 C46 C47 -176.10(17) . . . . ?
C51 Fe1 C1 O2 -78.37(14) . . . . ?
C51 Fe1 C1 C3 104.04(18) . . . . ?
C52 Fe1 C1 O2 99.74(11) . . . . ?
C52 Fe1 C1 C3 -77.85(18) . . . . ?
C53 Fe1 C1 O2 -167.70(11) . . . . ?
C53 Fe1 C1 C3 14.71(17) . . . . ?
Fe2 O6 C55 O7 0.2(2) . . . . ?
Fe2 O6 C55 C80 174.44(12) . . . . ?
Fe2 C54 C56 C57 124.99(19) . . . . ?
Fe2 C54 C56 C61 -54.1(3) . . . . ?
O6 Fe2 C54 O7 -1.34(11) . . . . ?
O6 Fe2 C54 C56 174.7(2) . . . . ?
O6 C55 C80 C81 123.87(19) . . . . ?
O6 C55 C80 C85 -54.3(2) . . . . ?
O7 C54 C56 C57 -58.82(19) . . . . ?
O7 C54 C56 C61 122.10(16) . . . . ?
O7 C55 C80 C81 -61.9(2) . . . . ?
O7 C55 C80 C85 119.94(17) . . . . ?
C54 O7 C55 O6 -1.3(2) . . . . ?
C54 O7 C55 C80 -175.67(14) . . . . ?
C54 C56 C57 C58 175.98(15) . . . . ?
C54 C56 C57 C62 -12.7(2) . . . . ?
C54 C56 C61 C60 -176.59(15) . . . . ?
C54 C56 C61 C71 2.3(3) . . . . ?
C55 O7 C54 Fe2 1.82(17) . . . . ?
C55 O7 C54 C56 -175.52(14) . . . . ?
C55 C80 C81 C82 175.46(16) . . . . ?
C55 C80 C81 C86 -15.1(3) . . . . ?
C55 C80 C85 C84 -174.86(16) . . . . ?
C55 C80 C85 C95 6.8(2) . . . . ?
C56 C57 C58 C59 2.0(3) . . . . ?
C56 C57 C62 C63 113.59(19) . . . . ?
C56 C57 C62 C67 -78.6(2) . . . . ?
C56 C61 C71 C72 116.0(2) . . . . ?
C56 C61 C71 C76 -71.5(3) . . . . ?
C57 C56 C61 C60 4.3(2) . . . . ?
C57 C56 C61 C71 -176.80(16) . . . . ?
C57 C58 C59 C60 1.5(3) . . . . ?
C57 C62 C63 C64 168.09(15) . . . . ?
C57 C62 C63 C68 -10.1(2) . . . . ?
C57 C62 C67 C66 -168.57(14) . . . . ?
C57 C62 C67 C70 8.4(2) . . . . ?
C58 C57 C62 C63 -74.7(2) . . . . ?
C58 C57 C62 C67 93.09(18) . . . . ?
C58 C59 C60 C61 -2.2(3) . . . . ?
C59 C60 C61 C56 -0.8(3) . . . . ?
C59 C60 C61 C71 -179.77(16) . . . . ?
C60 C61 C71 C72 -65.1(3) . . . . ?
C60 C61 C71 C76 107.4(2) . . . . ?
C61 C56 C57 C58 -4.9(2) . . . . ?
C61 C56 C57 C62 166.36(15) . . . . ?
C61 C71 C72 C73 175.6(2) . . . . ?
C61 C71 C72 C77 -1.9(3) . . . . ?
C61 C71 C76 C75 -174.1(2) . . . . ?
C61 C71 C76 C79 5.2(3) . . . . ?
C62 C57 C58 C59 -170.18(16) . . . . ?
C62 C63 C64 C65 -0.1(3) . . . . ?
C63 C62 C67 C66 -0.4(2) . . . . ?
C63 C62 C67 C70 176.53(15) . . . . ?
C63 C64 C65 C66 -0.2(3) . . . . ?
C63 C64 C65 C69 179.20(17) . . . . ?
C65 C66 C67 C62 0.2(2) . . . . ?
C65 C66 C67 C70 -176.85(16) . . . . ?
C67 C66 C65 C64 0.1(3) . . . . ?
C67 C66 C65 C69 -179.29(16) . . . . ?
C67 C62 C63 C64 0.4(2) . . . . ?
C67 C62 C63 C68 -177.80(16) . . . . ?
C68 C63 C64 C65 178.10(18) . . . . ?
C71 C72 C73 C74 -2.3(4) . . . . ?
C72 C71 C76 C75 -1.6(4) . . . . ?
C72 C71 C76 C79 177.7(2) . . . . ?
C72 C73 C74 C75 0.1(5) . . . . ?
C72 C73 C74 C78 179.1(3) . . . . ?
C73 C74 C75 C76 1.4(5) . . . . ?
C74 C75 C76 C71 -0.7(4) . . . . ?
C74 C75 C76 C79 -180.0(3) . . . . ?
C76 C71 C72 C73 3.1(4) . . . . ?
C76 C71 C72 C77 -174.4(2) . . . . ?
C77 C72 C73 C74 175.3(3) . . . . ?
C78 C74 C75 C76 -177.6(3) . . . . ?
C80 C81 C82 C83 1.4(3) . . . . ?
C80 C81 C86 C87 121.4(2) . . . . ?
C80 C81 C86 C91 -70.6(2) . . . . ?
C80 C85 C95 C96 86.6(2) . . . . ?
C80 C85 C95 C100 -96.4(2) . . . . ?
C81 C80 C85 C84 6.9(3) . . . . ?
C81 C80 C85 C95 -171.39(16) . . . . ?
C81 C82 C83 C84 2.9(3) . . . . ?
C81 C86 C87 C88 167.23(17) . . . . ?
C81 C86 C87 C92 -10.4(3) . . . . ?
C81 C86 C91 C90 -166.57(18) . . . . ?
C81 C86 C91 C94 11.5(3) . . . . ?
C82 C81 C86 C87 -69.0(2) . . . . ?
C82 C81 C86 C91 99.0(2) . . . . ?
C82 C83 C84 C85 -2.4(3) . . . . ?
C83 C84 C85 C80 -2.5(3) . . . . ?
C83 C84 C85 C95 175.94(18) . . . . ?
C84 C85 C95 C96 -91.7(2) . . . . ?
C84 C85 C95 C100 85.2(2) . . . . ?
C85 C80 C81 C82 -6.4(3) . . . . ?
C85 C80 C81 C86 163.05(17) . . . . ?
C85 C95 C96 C97 177.7(2) . . . . ?
C85 C95 C96 C101 -3.0(3) . . . . ?
C85 C95 C100 C99 -178.94(18) . . . . ?
C85 C95 C100 C103 -1.0(3) . . . . ?
C86 C81 C82 C83 -169.0(2) . . . . ?
C86 C87 C88 C89 -2.0(3) . . . . ?
C87 C86 C91 C90 1.5(3) . . . . ?
C87 C86 C91 C94 179.58(19) . . . . ?
C87 C88 C89 C90 3.3(3) . . . . ?
C87 C88 C89 C93 -175.9(2) . . . . ?
C88 C89 C90 C91 -2.3(3) . . . . ?
C89 C90 C91 C86 -0.1(3) . . . . ?
C89 C90 C91 C94 -178.2(2) . . . . ?
C91 C86 C87 C88 -0.5(3) . . . . ?
C91 C86 C87 C92 -178.13(18) . . . . ?
C92 C87 C88 C89 175.7(2) . . . . ?
C93 C89 C90 C91 177.0(2) . . . . ?
C95 C96 C97 C98 0.4(4) . . . . ?
C96 C95 C100 C99 -2.0(3) . . . . ?
C96 C95 C100 C103 175.9(2) . . . . ?
C96 C97 C98 C99 -0.2(3) . . . . ?
C96 C97 C98 C102 179.6(2) . . . . ?
C97 C98 C99 C100 -1.2(3) . . . . ?
C98 C99 C100 C95 2.3(3) . . . . ?
C98 C99 C100 C103 -175.6(2) . . . . ?
C100 C95 C96 C97 0.7(3) . . . . ?
C100 C95 C96 C101 -180.0(2) . . . . ?
C101 C96 C97 C98 -178.9(2) . . . . ?
C102 C98 C99 C100 179.0(2) . . . . ?
C104 Fe2 C54 O7 -93.64(14) . . . . ?
C104 Fe2 C54 C56 82.4(2) . . . . ?
C105 Fe2 C54 O7 76.38(18) . . . . ?
C105 Fe2 C54 C56 -107.5(2) . . . . ?
C106 Fe2 C54 O7 168.26(13) . . . . ?
C106 Fe2 C54 C56 -15.7(2) . . . . ?
C107 O11 C109 C110 174.33(18) . . . . ?
C109 O11 C107 C108 -178.14(17) . . . . ?
C111 O12 C113 C114 -176.5(5) . . . . ?
C113 O12 C111 C112 -179.9(5) . . . . ?
