#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:43:40 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707355.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_7707355
loop_
_publ_author_name
'Wang, Kuiyuan'
'Prior, Timothy J.'
'Hughes, David L.'
'Arbaoui, Abdessamad'
'Redshaw, Carl'
_publ_section_title
;
 Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from
 the dianilines
 [(2-NH₂C₆H₄)₂X] (X =
 CH₂CH₂, O): structural studies and ROP capability
 towards cyclic esters.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8057
_journal_page_last               8069
_journal_paper_doi               10.1039/d1dt00711d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C104 H101 Fe N8 O4, 3(C2 H3 N)'
_chemical_formula_structural     '[ Fe (C52H50N4O2) (C52H51N4O2) ], 3(MeCN)'
_chemical_formula_sum            'C110 H110 Fe N11 O4'
_chemical_formula_weight         1705.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6268(5)
_cell_length_b                   30.3249(10)
_cell_length_c                   24.6577(10)
_cell_measurement_reflns_used    6962
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      3.17
_cell_volume                     9273.8(6)
_computing_cell_refinement
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_data_reduction
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51064
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        19.998
_diffrn_reflns_theta_max         19.998
_diffrn_reflns_theta_min         3.521
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  1.185
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'very dark'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prism
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         8583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0570
_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)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             8583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00711d2.cif
_cod_data_source_block           4abdea23ax
_cod_depositor_comments
'Adding full bibliography for 7707347--7707359.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707355
_shelx_shelxl_version_number     2018/3
_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+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
Fe Fe 0.46170(7) 0.27101(3) 0.39951(4) 0.0302(3) Uani 1 1 d . . . . .
O11 O 0.4102(3) 0.21337(13) 0.37300(16) 0.0323(12) Uani 1 1 d . . . . .
C11 C 0.4551(5) 0.1841(2) 0.3452(3) 0.0302(17) Uani 1 1 d . . . . .
C12 C 0.4391(5) 0.1384(2) 0.3547(3) 0.0328(18) Uani 1 1 d . . . . .
C13 C 0.4820(5) 0.1069(2) 0.3242(3) 0.0392(19) Uani 1 1 d . . . . .
H13 H 0.473634 0.077241 0.332053 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5369(5) 0.1180(2) 0.2824(3) 0.0369(19) Uani 1 1 d . . . . .
C15 C 0.5533(5) 0.1623(2) 0.2739(3) 0.0333(18) Uani 1 1 d . . . . .
H15 H 0.591570 0.170367 0.246744 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5148(5) 0.1954(2) 0.3046(3) 0.0244(17) Uani 1 1 d . . . . .
C141 C 0.5836(6) 0.0825(2) 0.2488(3) 0.046(2) Uani 1 1 d . . . . .
C142 C 0.5409(5) 0.0365(2) 0.2587(3) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.463634 0.036406 0.248880 0.095 Uiso 1 1 calc R U . . .
H14B H 0.569902 0.015349 0.236411 0.095 Uiso 1 1 calc R U . . .
H14C H 0.562371 0.028818 0.296952 0.095 Uiso 1 1 calc R U . . .
C143 C 0.7054(6) 0.0823(2) 0.2644(3) 0.080(3) Uani 1 1 d . . . . .
H14D H 0.732583 0.111111 0.258251 0.121 Uiso 1 1 calc R U . . .
H14E H 0.726641 0.074622 0.302617 0.121 Uiso 1 1 calc R U . . .
H14F H 0.734173 0.061153 0.242077 0.121 Uiso 1 1 calc R U . . .
C144 C 0.5510(7) 0.0929(2) 0.1867(3) 0.085(3) Uani 1 1 d . . . . .
H14G H 0.473789 0.093090 0.176433 0.127 Uiso 1 1 calc R U . . .
H14H H 0.578776 0.121274 0.179307 0.127 Uiso 1 1 calc R U . . .
H14I H 0.580023 0.070781 0.165806 0.127 Uiso 1 1 calc R U . . .
C17 C 0.5255(4) 0.2408(2) 0.2891(3) 0.0308(18) Uani 1 1 d . . . . .
H17 H 0.548996 0.245640 0.256023 0.037 Uiso 1 1 calc R U . . .
N18 N 0.5059(4) 0.27588(18) 0.3161(2) 0.0276(13) Uani 1 1 d . . . . .
C21 C 0.4998(5) 0.3157(2) 0.2824(3) 0.0291(17) Uani 1 1 d . . . . .
C22 C 0.4117(5) 0.3199(2) 0.2396(3) 0.0383(19) Uani 1 1 d . . . . .
H22 H 0.357937 0.298514 0.234821 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4031(6) 0.3553(2) 0.2039(3) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.342934 0.358502 0.175966 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4860(7) 0.3863(2) 0.2105(3) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.483450 0.409579 0.185749 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5715(6) 0.3821(2) 0.2536(3) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.624954 0.403623 0.258248 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5817(5) 0.3470(2) 0.2907(3) 0.0306(18) Uani 1 1 d . . . . .
C27 C 0.6711(5) 0.3465(2) 0.3404(3) 0.042(2) Uani 1 1 d . . . . .
H27A H 0.739724 0.344074 0.328432 0.051 Uiso 1 1 calc R U . . .
H27B H 0.662975 0.320887 0.362811 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6711(5) 0.3887(2) 0.3759(3) 0.0408(19) Uani 1 1 d . . . . .
H28A H 0.713955 0.383293 0.412255 0.049 Uiso 1 1 calc R U . . .
H28B H 0.705398 0.412384 0.359112 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5602(6) 0.4034(2) 0.3822(3) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.5187(6) 0.4444(2) 0.3611(3) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.562265 0.462980 0.344761 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4169(7) 0.4577(2) 0.3639(3) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.392558 0.485249 0.350469 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3500(6) 0.4303(3) 0.3866(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.279715 0.439166 0.387383 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3858(5) 0.3902(2) 0.4082(3) 0.0353(18) Uani 1 1 d . . . . .
H35 H 0.341061 0.372143 0.424383 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4899(5) 0.3770(2) 0.4054(3) 0.0301(17) Uani 1 1 d . . . . .
N37 N 0.5295(4) 0.33506(16) 0.4286(2) 0.0308(14) Uani 1 1 d . . . . .
C38 C 0.6033(5) 0.3378(2) 0.4722(3) 0.0337(18) Uani 1 1 d . . . . .
H38 H 0.618151 0.366214 0.485577 0.040 Uiso 1 1 calc R U . . .
O41 O 0.5973(3) 0.24716(12) 0.43748(18) 0.0304(11) Uani 1 1 d . . . . .
C41 C 0.6606(5) 0.2595(2) 0.4833(3) 0.0301(18) Uani 1 1 d . . . . .
C42 C 0.6663(5) 0.3037(2) 0.5033(3) 0.0300(17) Uani 1 1 d . . . . .
C43 C 0.7346(5) 0.3158(2) 0.5523(3) 0.0377(19) Uani 1 1 d . . . . .
H43 H 0.736937 0.345181 0.563051 0.045 Uiso 1 1 calc R U . . .
C44 C 0.7993(5) 0.2855(2) 0.5855(3) 0.0302(17) Uani 1 1 d . . . . .
C45 C 0.7948(5) 0.2421(2) 0.5653(3) 0.0275(17) Uani 1 1 d . . . . .
H45 H 0.837323 0.220838 0.586104 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7304(5) 0.2294(2) 0.5160(3) 0.0265(16) Uani 1 1 d . . . . .
C441 C 0.8672(5) 0.3001(2) 0.6402(3) 0.0393(19) Uani 1 1 d . . . . .
C442 C 0.7926(5) 0.3199(2) 0.6760(3) 0.056(2) Uani 1 1 d . . . . .
H44A H 0.834626 0.329254 0.710700 0.084 Uiso 1 1 calc R U . . .
H44B H 0.755224 0.344796 0.657444 0.084 Uiso 1 1 calc R U . . .
H44C H 0.741288 0.298105 0.682480 0.084 Uiso 1 1 calc R U . . .
C443 C 0.9467(5) 0.3366(2) 0.6302(3) 0.057(2) Uani 1 1 d . . . . .
H44D H 0.989188 0.345633 0.664925 0.086 Uiso 1 1 calc R U . . .
H44E H 0.993319 0.325486 0.606809 0.086 Uiso 1 1 calc R U . . .
H44F H 0.907077 0.361456 0.612788 0.086 Uiso 1 1 calc R U . . .
C444 C 0.9317(5) 0.2622(2) 0.6710(3) 0.047(2) Uani 1 1 d . . . . .
H44G H 0.973136 0.272879 0.705084 0.070 Uiso 1 1 calc R U . . .
H44H H 0.883140 0.239623 0.678539 0.070 Uiso 1 1 calc R U . . .
H44I H 0.979320 0.250195 0.648633 0.070 Uiso 1 1 calc R U . . .
C47 C 0.7370(5) 0.1838(2) 0.4960(3) 0.0285(17) Uani 1 1 d . . . . .
H47 H 0.690635 0.174955 0.464009 0.034 Uiso 1 1 calc R U . . .
N48 N 0.8045(4) 0.15631(19) 0.5214(2) 0.0359(15) Uani 1 1 d . . . . .
C51 C 0.8183(6) 0.1134(2) 0.4993(3) 0.0333(18) Uani 1 1 d . . . . .
C52 C 0.9200(5) 0.1023(2) 0.4920(3) 0.0383(19) Uani 1 1 d . . . . .
H52 H 0.974723 0.123198 0.499543 0.046 Uiso 1 1 calc R U . . .
C53 C 0.9436(6) 0.0609(2) 0.4738(3) 0.044(2) Uani 1 1 d . . . . .
H53 H 1.012150 0.054467 0.467382 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8635(6) 0.0294(2) 0.4655(3) 0.045(2) Uani 1 1 d . . . . .
H54 H 0.878540 0.001111 0.454651 0.054 Uiso 1 1 calc R U . . .
C55 C 0.7618(5) 0.0398(2) 0.4731(3) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.708908 0.018084 0.466866 0.053 Uiso 1 1 calc R U . . .
C56 C 0.7337(5) 0.0817(2) 0.4900(3) 0.0405(19) Uani 1 1 d . . . . .
C57 C 0.6218(5) 0.0924(2) 0.4991(3) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.587689 0.111822 0.469669 0.063 Uiso 1 1 calc R U . . .
H57B H 0.627912 0.108560 0.533531 0.063 Uiso 1 1 calc R U . . .
C58 C 0.5475(5) 0.0523(2) 0.5013(3) 0.047(2) Uani 1 1 d . . . . .
H58A H 0.536993 0.037096 0.466049 0.056 Uiso 1 1 calc R U . . .
H58B H 0.582661 0.031986 0.529375 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4392(6) 0.0648(2) 0.5137(4) 0.0353(19) Uani 1 1 d . . . . .
C62 C 0.4169(6) 0.0608(2) 0.5665(3) 0.047(2) Uani 1 1 d . . . . .
H62 H 0.469254 0.049884 0.594920 0.056 Uiso 1 1 calc R U . . .
C63 C 0.3165(7) 0.0732(2) 0.5770(3) 0.050(2) Uani 1 1 d . . . . .
H63 H 0.302214 0.069981 0.612407 0.060 Uiso 1 1 calc R U . . .
C64 C 0.2384(6) 0.0900(2) 0.5361(4) 0.041(2) Uani 1 1 d . . . . .
H64 H 0.171693 0.098200 0.543584 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2602(6) 0.09468(19) 0.4834(3) 0.041(2) Uani 1 1 d . . . . .
H65 H 0.207861 0.105906 0.455104 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3600(6) 0.0826(2) 0.4729(3) 0.0331(18) Uani 1 1 d . . . . .
N67 N 0.3902(4) 0.08793(19) 0.4205(3) 0.0436(16) Uani 1 1 d . . . . .
C68 C 0.3891(5) 0.1264(2) 0.4009(3) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.354129 0.148414 0.417029 0.048 Uiso 1 1 calc R U . . .
O71 O 0.3282(3) 0.30000(12) 0.37300(16) 0.0283(11) Uani 1 1 d . . . . .
C71 C 0.2300(5) 0.28422(19) 0.3702(3) 0.0263(17) Uani 1 1 d . . . . .
C72 C 0.1440(5) 0.2991(2) 0.3297(3) 0.0266(17) Uani 1 1 d . . . . .
C73 C 0.0414(5) 0.2809(2) 0.3256(3) 0.0327(18) Uani 1 1 d . . . . .
H73 H -0.014304 0.291194 0.298352 0.039 Uiso 1 1 calc R U . . .
C74 C 0.0196(5) 0.2475(2) 0.3615(3) 0.0304(18) Uani 1 1 d . . . . .
C75 C 0.1012(5) 0.2352(2) 0.4033(3) 0.0302(17) Uani 1 1 d . . . . .
H75 H 0.086444 0.214495 0.428699 0.036 Uiso 1 1 calc R U . . .
C76 C 0.2060(5) 0.25221(19) 0.4101(3) 0.0238(17) Uani 1 1 d . . . . .
C741 C -0.0944(5) 0.2276(2) 0.3569(3) 0.0403(18) Uani 1 1 d . . . . .
C742 C -0.1726(5) 0.2444(2) 0.3069(3) 0.063(2) Uani 1 1 d . . . . .
H74A H -0.177081 0.275976 0.308673 0.095 Uiso 1 1 calc R U . . .
H74B H -0.147637 0.236040 0.273945 0.095 Uiso 1 1 calc R U . . .
H74C H -0.242516 0.231874 0.306521 0.095 Uiso 1 1 calc R U . . .
C743 C -0.1410(5) 0.2408(3) 0.4070(3) 0.071(3) Uani 1 1 d . . . . .
H74D H -0.144572 0.272369 0.408962 0.106 Uiso 1 1 calc R U . . .
H74E H -0.212081 0.228677 0.403823 0.106 Uiso 1 1 calc R U . . .
H74F H -0.095715 0.229692 0.439800 0.106 Uiso 1 1 calc R U . . .
C744 C -0.0884(5) 0.1779(3) 0.3535(3) 0.083(3) Uani 1 1 d . . . . .
H74G H -0.038996 0.166822 0.384946 0.125 Uiso 1 1 calc R U . . .
H74H H -0.158561 0.165514 0.352895 0.125 Uiso 1 1 calc R U . . .
H74I H -0.063682 0.169680 0.320319 0.125 Uiso 1 1 calc R U . . .
C77 C 0.2824(6) 0.24144(19) 0.4584(3) 0.0331(18) Uani 1 1 d . . . . .
H77 H 0.257272 0.223950 0.484294 0.040 Uiso 1 1 calc R U . . .
N78 N 0.3830(5) 0.25309(15) 0.4707(2) 0.0278(14) Uani 1 1 d . . . . .
C81 C 0.4408(5) 0.2404(2) 0.5233(3) 0.0278(17) Uani 1 1 d . . . . .
C82 C 0.4712(5) 0.1964(2) 0.5339(3) 0.0347(18) Uani 1 1 d . . . . .
H82 H 0.452548 0.175355 0.506270 0.042 Uiso 1 1 calc R U . . .
C83 C 0.5282(5) 0.1839(2) 0.5845(3) 0.041(2) Uani 1 1 d . . . . .
H83 H 0.545800 0.154432 0.591436 0.049 Uiso 1 1 calc R U . . .
C84 C 0.5598(5) 0.2150(3) 0.6254(3) 0.041(2) Uani 1 1 d . . . . .
H84 H 0.600928 0.206887 0.659265 0.050 Uiso 1 1 calc R U . . .
C85 C 0.5291(5) 0.2584(2) 0.6151(3) 0.043(2) Uani 1 1 d . . . . .
H85 H 0.549916 0.279395 0.642620 0.051 Uiso 1 1 calc R U . . .
C86 C 0.4682(5) 0.2716(2) 0.5650(3) 0.0304(17) Uani 1 1 d . . . . .
C87 C 0.4238(5) 0.3183(2) 0.5597(3) 0.0413(19) Uani 1 1 d . . . . .
H87A H 0.393221 0.324404 0.521369 0.050 Uiso 1 1 calc R U . . .
H87B H 0.481845 0.339122 0.571627 0.050 Uiso 1 1 calc R U . . .
C88 C 0.3369(5) 0.3240(2) 0.5950(3) 0.044(2) Uani 1 1 d . . . . .
H88A H 0.369531 0.319634 0.633459 0.053 Uiso 1 1 calc R U . . .
H88B H 0.310308 0.354105 0.591036 0.053 Uiso 1 1 calc R U . . .
C91 C 0.2430(6) 0.2930(2) 0.5801(3) 0.038(2) Uani 1 1 d . . . . .
C92 C 0.2484(6) 0.2511(3) 0.6047(3) 0.045(2) Uani 1 1 d . . . . .
H92 H 0.309557 0.243418 0.630217 0.054 Uiso 1 1 calc R U . . .
C93 C 0.1656(7) 0.2211(3) 0.5920(3) 0.052(2) Uani 1 1 d . . . . .
H93 H 0.170967 0.193480 0.608665 0.062 Uiso 1 1 calc R U . . .
C94 C 0.0753(6) 0.2324(3) 0.5545(3) 0.052(2) Uani 1 1 d . . . . .
H94 H 0.019084 0.212269 0.545598 0.062 Uiso 1 1 calc R U . . .
C95 C 0.0670(6) 0.2739(3) 0.5294(3) 0.0425(19) Uani 1 1 d . . . . .
H95 H 0.005010 0.281442 0.504426 0.051 Uiso 1 1 calc R U . . .
C96 C 0.1513(7) 0.3039(3) 0.5418(3) 0.0398(19) Uani 1 1 d . . . . .
N97 N 0.1463(4) 0.34682(19) 0.5180(3) 0.0438(16) Uani 1 1 d . . . . .
C98 C 0.0968(5) 0.3539(2) 0.4689(3) 0.0389(19) Uani 1 1 d . . . . .
H98 H 0.065263 0.330234 0.447725 0.047 Uiso 1 1 calc R U . . .
O101 O -0.0415(3) 0.37262(15) 0.36747(19) 0.0463(13) Uani 1 1 d . . . . .
C101 C 0.0225(6) 0.4050(3) 0.3933(4) 0.043(2) Uani 1 1 d . . . . .
C102 C 0.0882(6) 0.3978(2) 0.4449(3) 0.042(2) Uani 1 1 d . . . . .
C103 C 0.1480(5) 0.4328(3) 0.4721(3) 0.050(2) Uani 1 1 d . . . . .
H103 H 0.190201 0.427650 0.506723 0.059 Uiso 1 1 calc R U . . .
C104 C 0.1474(6) 0.4748(3) 0.4501(4) 0.058(2) Uani 1 1 d . . . . .
C105 C 0.0842(6) 0.4810(2) 0.3987(4) 0.050(2) Uani 1 1 d . . . . .
H105 H 0.083004 0.508690 0.382467 0.060 Uiso 1 1 calc R U . . .
C106 C 0.0220(6) 0.4475(3) 0.3702(3) 0.042(2) Uani 1 1 d . . . . .
C10A C 0.2146(8) 0.5140(3) 0.4807(4) 0.094(3) Uani 1 1 d . . . . .
C10B C 0.3338(13) 0.4975(5) 0.5074(7) 0.041(6) Uiso 0.441(18) 1 d . . P A 1
H10A H 0.329227 0.471223 0.528587 0.062 Uiso 0.441(18) 1 calc R U P A 1
H10B H 0.373172 0.491231 0.478515 0.062 Uiso 0.441(18) 1 calc R U P A 1
H10C H 0.370426 0.520080 0.530991 0.062 Uiso 0.441(18) 1 calc R U P A 1
C10C C 0.1586(16) 0.5223(7) 0.5355(10) 0.088(9) Uiso 0.441(18) 1 d . . P A 1
H10D H 0.165116 0.496024 0.557612 0.132 Uiso 0.441(18) 1 calc R U P A 1
H10E H 0.194472 0.546222 0.556867 0.132 Uiso 0.441(18) 1 calc R U P A 1
H10F H 0.083711 0.529378 0.523656 0.132 Uiso 0.441(18) 1 calc R U P A 1
C10D C 0.206(3) 0.5492(10) 0.4506(12) 0.147(12) Uiso 0.441(18) 1 d . . P A 1
H10G H 0.248131 0.572395 0.470609 0.221 Uiso 0.441(18) 1 calc R U P A 1
H10H H 0.232032 0.543256 0.417174 0.221 Uiso 0.441(18) 1 calc R U P A 1
H10I H 0.131872 0.558039 0.441805 0.221 Uiso 0.441(18) 1 calc R U P A 1
C10E C 0.2680(12) 0.5438(5) 0.4349(6) 0.065(6) Uiso 0.559(18) 1 d . . P A 2
H10J H 0.211600 0.553319 0.405497 0.097 Uiso 0.559(18) 1 calc R U P A 2
H10K H 0.304322 0.569112 0.453005 0.097 Uiso 0.559(18) 1 calc R U P A 2
H10L H 0.318613 0.526021 0.419999 0.097 Uiso 0.559(18) 1 calc R U P A 2
C10F C 0.1334(11) 0.5459(6) 0.4984(8) 0.072(6) Uiso 0.559(18) 1 d . . P A 2
H10M H 0.082759 0.555377 0.466523 0.108 Uiso 0.559(18) 1 calc R U P A 2
H10N H 0.095698 0.531339 0.523674 0.108 Uiso 0.559(18) 1 calc R U P A 2
H10O H 0.171023 0.571093 0.516207 0.108 Uiso 0.559(18) 1 calc R U P A 2
C10G C 0.289(2) 0.4991(7) 0.5238(10) 0.133(9) Uiso 0.559(18) 1 d . . P A 2
H10P H 0.337755 0.479323 0.510499 0.199 Uiso 0.559(18) 1 calc R U P A 2
H10Q H 0.328832 0.523676 0.541992 0.199 Uiso 0.559(18) 1 calc R U P A 2
H10R H 0.253507 0.483921 0.549460 0.199 Uiso 0.559(18) 1 calc R U P A 2
C107 C -0.0426(6) 0.4573(3) 0.3166(3) 0.047(2) Uani 1 1 d . . . . .
H107 H -0.035194 0.485062 0.301714 0.057 Uiso 1 1 calc R U . . .
N108 N -0.1089(5) 0.4306(2) 0.2884(3) 0.0472(17) Uani 1 1 d . . . . .
C111 C -0.1719(6) 0.4450(3) 0.2379(4) 0.055(2) Uani 1 1 d . . . . .
C112 C -0.2158(7) 0.4884(3) 0.2365(4) 0.075(3) Uani 1 1 d . . . . .
H112 H -0.208132 0.504946 0.268685 0.091 Uiso 1 1 calc R U . . .
C113 C -0.2693(7) 0.5056(3) 0.1876(5) 0.085(3) Uani 1 1 d . . . . .
H113 H -0.293628 0.534574 0.186616 0.102 Uiso 1 1 calc R U . . .
C114 C -0.2872(7) 0.4815(4) 0.1413(5) 0.099(4) Uani 1 1 d . . . . .
H114 H -0.324899 0.493691 0.108749 0.118 Uiso 1 1 calc R U . . .
C115 C -0.2491(7) 0.4377(4) 0.1416(4) 0.088(3) Uani 1 1 d . . . . .
H115 H -0.262340 0.421011 0.109424 0.105 Uiso 1 1 calc R U . . .
C116 C -0.1917(6) 0.4194(3) 0.1904(5) 0.063(2) Uani 1 1 d . . . . .
C117 C -0.1476(6) 0.3723(2) 0.1904(3) 0.064(2) Uani 1 1 d . . . . .
H11A H -0.122109 0.363035 0.228256 0.077 Uiso 1 1 calc R U . . .
H11B H -0.205676 0.352675 0.174276 0.077 Uiso 1 1 calc R U . . .
C118 C -0.0557(6) 0.3681(2) 0.1584(3) 0.059(2) Uani 1 1 d . . . . .
H11C H -0.029358 0.337937 0.161492 0.071 Uiso 1 1 calc R U . . .
H11D H -0.083745 0.373785 0.119655 0.071 Uiso 1 1 calc R U . . .
C121 C 0.0378(6) 0.3988(2) 0.1778(3) 0.0390(19) Uani 1 1 d . . . . .
C122 C 0.0543(6) 0.4362(2) 0.1488(3) 0.046(2) Uani 1 1 d . . . . .
H122 H 0.007995 0.441983 0.115502 0.055 Uiso 1 1 calc R U . . .
C123 C 0.1353(7) 0.4649(3) 0.1667(4) 0.057(2) Uani 1 1 d . . . . .
H123 H 0.145822 0.489477 0.145766 0.069 Uiso 1 1 calc R U . . .
C124 C 0.2017(6) 0.4569(2) 0.2168(4) 0.052(2) Uani 1 1 d . . . . .
H124 H 0.256388 0.476914 0.229938 0.063 Uiso 1 1 calc R U . . .
C125 C 0.1895(6) 0.4200(2) 0.2481(3) 0.047(2) Uani 1 1 d . . . . .
H125 H 0.235629 0.414969 0.281592 0.056 Uiso 1 1 calc R U . . .
C126 C 0.1061(5) 0.3906(2) 0.2282(3) 0.0309(18) Uani 1 1 d . . . . .
N127 N 0.0861(4) 0.35226(18) 0.2591(2) 0.0371(15) Uani 1 1 d . . . . .
C128 C 0.1617(5) 0.3355(2) 0.2932(3) 0.0343(18) Uani 1 1 d . . . . .
H128 H 0.231100 0.346457 0.295331 0.041 Uiso 1 1 calc R U . . .
N401 N 0.0413(8) 0.5636(3) 0.2797(4) 0.100(3) Uani 1 1 d . . . . .
C402 C 0.0111(8) 0.5632(3) 0.2316(6) 0.079(3) Uani 1 1 d . . . . .
C403 C -0.0248(8) 0.5623(3) 0.1716(4) 0.105(3) Uani 1 1 d . . . . .
H40A H 0.033129 0.571531 0.154039 0.157 Uiso 1 1 calc R U . . .
H40B H -0.084955 0.581918 0.161430 0.157 Uiso 1 1 calc R U . . .
H40C H -0.046261 0.532875 0.160100 0.157 Uiso 1 1 calc R U . . .
N411 N 0.1533(8) 0.1494(4) 0.2985(6) 0.203(6) Uani 1 1 d . . . . .
C412 C 0.1923(9) 0.1743(5) 0.2735(6) 0.135(5) Uani 1 1 d . . . . .
C413 C 0.2293(7) 0.2091(3) 0.2490(4) 0.096(3) Uani 1 1 d . . . . .
H41A H 0.169545 0.225178 0.228406 0.145 Uiso 1 1 calc R U . . .
H41B H 0.274873 0.198975 0.224494 0.145 Uiso 1 1 calc R U . . .
H41C H 0.269800 0.227932 0.276612 0.145 Uiso 1 1 calc R U . . .
C422 C 0.1712(16) 0.0901(6) 0.1523(9) 0.225(8) Uiso 1 1 d . . . . .
N421 N 0.1108(16) 0.0781(6) 0.1181(8) 0.135(7) Uiso 0.5 1 d . . P B 1
C423 C 0.258(3) 0.1075(12) 0.2080(17) 0.288(18) Uiso 0.5 1 d . . P B 1
N424 N 0.2897(15) 0.0340(6) 0.1483(7) 0.134(7) Uiso 0.5 1 d . . P B 2
C425 C 0.2340(16) 0.0569(7) 0.1464(7) 0.075(6) Uiso 0.5 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O71 Fe O41 170.49(18) . . ?
O71 Fe O11 94.65(17) . . ?
O41 Fe O11 92.10(17) . . ?
O71 Fe N37 88.27(19) . . ?
O41 Fe N37 85.21(19) . . ?
O11 Fe N37 176.56(18) . . ?
O71 Fe N18 90.67(17) . . ?
O41 Fe N18 96.82(17) . . ?
O11 Fe N18 82.82(17) . . ?
N37 Fe N18 95.37(19) . . ?
O71 Fe N78 83.50(18) . . ?
O41 Fe N78 90.71(19) . . ?
O11 Fe N78 82.84(17) . . ?
N37 Fe N78 99.31(18) . . ?
N18 Fe N78 164.02(19) . . ?
C11 O11 Fe 129.4(4) . . ?
O11 C11 C16 123.4(6) . . ?
O11 C11 C12 118.7(6) . . ?
C16 C11 C12 117.9(6) . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 C68 121.7(6) . . ?
C11 C12 C68 118.1(6) . . ?
C14 C13 C12 122.5(6) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 117.3(5) . . ?
C15 C14 C141 120.9(6) . . ?
C13 C14 C141 121.7(6) . . ?
C14 C15 C16 122.7(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 119.8(6) . . ?
C15 C16 C17 119.0(6) . . ?
C11 C16 C17 120.8(6) . . ?
C143 C141 C142 109.1(6) . . ?
C143 C141 C14 109.9(6) . . ?
C142 C141 C14 111.6(5) . . ?
C143 C141 C144 108.8(6) . . ?
C142 C141 C144 107.9(6) . . ?
C14 C141 C144 109.5(6) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
N18 C17 C16 127.4(6) . . ?
N18 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
C17 N18 C21 112.2(5) . . ?
C17 N18 Fe 121.4(4) . . ?
C21 N18 Fe 125.7(4) . . ?
C22 C21 C26 121.2(6) . . ?
C22 C21 N18 117.2(6) . . ?
C26 C21 N18 121.5(6) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 122.8(7) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C21 C26 C25 116.7(7) . . ?
C21 C26 C27 122.5(6) . . ?
C25 C26 C27 120.4(6) . . ?
C26 C27 C28 112.0(5) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C31 C28 C27 113.6(5) . . ?
C31 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C31 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C36 C31 C32 115.9(6) . . ?
C36 C31 C28 123.2(6) . . ?
C32 C31 C28 120.8(6) . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.0(6) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 122.3(6) . . ?
C35 C36 N37 119.7(6) . . ?
C31 C36 N37 117.9(6) . . ?
C38 N37 C36 114.7(5) . . ?
C38 N37 Fe 120.6(4) . . ?
C36 N37 Fe 124.5(4) . . ?
N37 C38 C42 129.9(6) . . ?
N37 C38 H38 115.0 . . ?
C42 C38 H38 115.0 . . ?
C41 O41 Fe 130.8(4) . . ?
O41 C41 C46 121.6(6) . . ?
O41 C41 C42 123.2(6) . . ?
C46 C41 C42 115.1(6) . . ?
C43 C42 C41 121.9(6) . . ?
C43 C42 C38 117.7(6) . . ?
C41 C42 C38 120.4(6) . . ?
C44 C43 C42 122.6(6) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 115.4(6) . . ?
C43 C44 C441 120.2(6) . . ?
C45 C44 C441 124.5(6) . . ?
C46 C45 C44 123.4(6) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C41 121.5(6) . . ?
C45 C46 C47 119.6(6) . . ?
C41 C46 C47 118.9(6) . . ?
C44 C441 C444 112.4(6) . . ?
C44 C441 C442 108.7(5) . . ?
C444 C441 C442 109.7(5) . . ?
C44 C441 C443 110.0(5) . . ?
C444 C441 C443 108.5(5) . . ?
C442 C441 C443 107.4(6) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
N48 C47 C46 121.7(6) . . ?
N48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 N48 C51 121.8(6) . . ?
C52 C51 C56 120.4(6) . . ?
C52 C51 N48 117.1(6) . . ?
C56 C51 N48 122.2(6) . . ?
C51 C52 C53 121.9(6) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 118.7(6) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 123.0(6) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C55 C56 C51 115.8(6) . . ?
C55 C56 C57 122.5(6) . . ?
C51 C56 C57 121.7(6) . . ?
C56 C57 C58 115.3(5) . . ?
C56 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C61 C58 C57 112.9(5) . . ?
C61 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
C61 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C62 C61 C66 117.9(6) . . ?
C62 C61 C58 121.4(7) . . ?
C66 C61 C58 120.6(7) . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 121.2(7) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 119.1(7) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 119.7(7) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 121.8(7) . . ?
C65 C66 N67 123.2(7) . . ?
C61 C66 N67 115.0(7) . . ?
C68 N67 C66 117.9(6) . . ?
N67 C68 C12 123.9(6) . . ?
N67 C68 H68 118.0 . . ?
C12 C68 H68 118.0 . . ?
C71 O71 Fe 127.8(4) . . ?
O71 C71 C72 121.0(6) . . ?
O71 C71 C76 121.4(6) . . ?
C72 C71 C76 117.6(6) . . ?
C73 C72 C71 120.6(6) . . ?
C73 C72 C128 119.9(6) . . ?
C71 C72 C128 119.4(6) . . ?
C72 C73 C74 121.8(6) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C75 C74 C73 117.6(6) . . ?
C75 C74 C741 120.7(6) . . ?
C73 C74 C741 121.6(6) . . ?
C74 C75 C76 123.5(6) . . ?
C74 C75 H75 118.3 . . ?
C76 C75 H75 118.3 . . ?
C75 C76 C77 119.5(6) . . ?
C75 C76 C71 118.5(6) . . ?
C77 C76 C71 121.7(6) . . ?
C744 C741 C742 108.7(6) . . ?
C744 C741 C743 109.8(6) . . ?
C742 C741 C743 106.3(6) . . ?
C744 C741 C74 109.6(5) . . ?
C742 C741 C74 112.6(6) . . ?
C743 C741 C74 109.7(6) . . ?
C741 C742 H74A 109.5 . . ?
C741 C742 H74B 109.5 . . ?
H74A C742 H74B 109.5 . . ?
C741 C742 H74C 109.5 . . ?
H74A C742 H74C 109.5 . . ?
H74B C742 H74C 109.5 . . ?
C741 C743 H74D 109.5 . . ?
C741 C743 H74E 109.5 . . ?
H74D C743 H74E 109.5 . . ?
C741 C743 H74F 109.5 . . ?
H74D C743 H74F 109.5 . . ?
H74E C743 H74F 109.5 . . ?
C741 C744 H74G 109.5 . . ?
C741 C744 H74H 109.5 . . ?
H74G C744 H74H 109.5 . . ?
C741 C744 H74I 109.5 . . ?
H74G C744 H74I 109.5 . . ?
H74H C744 H74I 109.5 . . ?
N78 C77 C76 127.8(6) . . ?
N78 C77 H77 116.1 . . ?
C76 C77 H77 116.1 . . ?
C77 N78 C81 116.9(5) . . ?
C77 N78 Fe 116.2(4) . . ?
C81 N78 Fe 123.8(4) . . ?
C86 C81 C82 119.2(6) . . ?
C86 C81 N78 120.4(6) . . ?
C82 C81 N78 120.4(6) . . ?
C83 C82 C81 120.7(7) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.4(7) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 118.9(7) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C86 121.9(7) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C81 118.8(6) . . ?
C85 C86 C87 118.7(6) . . ?
C81 C86 C87 122.2(6) . . ?
C86 C87 C88 110.5(5) . . ?
C86 C87 H87A 109.6 . . ?
C88 C87 H87A 109.6 . . ?
C86 C87 H87B 109.6 . . ?
C88 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
C91 C88 C87 114.0(5) . . ?
C91 C88 H88A 108.8 . . ?
C87 C88 H88A 108.8 . . ?
C91 C88 H88B 108.8 . . ?
C87 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C96 C91 C92 118.5(7) . . ?
C96 C91 C88 122.2(7) . . ?
C92 C91 C88 119.3(7) . . ?
C93 C92 C91 121.8(7) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C94 C93 C92 119.3(7) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 120.4(7) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C96 C95 C94 120.2(7) . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C95 C96 C91 119.9(7) . . ?
C95 C96 N97 122.4(7) . . ?
C91 C96 N97 117.7(7) . . ?
C98 N97 C96 121.4(6) . . ?
N97 C98 C102 121.8(7) . . ?
N97 C98 H98 119.1 . . ?
C102 C98 H98 119.1 . . ?
O101 C101 C102 120.9(7) . . ?
O101 C101 C106 121.1(8) . . ?
C102 C101 C106 118.0(8) . . ?
C101 C102 C103 119.4(7) . . ?
C101 C102 C98 120.0(7) . . ?
C103 C102 C98 120.5(8) . . ?
C104 C103 C102 123.1(7) . . ?
C104 C103 H103 118.4 . . ?
C102 C103 H103 118.4 . . ?
C105 C104 C103 116.5(7) . . ?
C105 C104 C10A 120.5(8) . . ?
C103 C104 C10A 123.0(9) . . ?
C104 C105 C106 122.8(7) . . ?
C104 C105 H105 118.6 . . ?
C106 C105 H105 118.6 . . ?
C105 C106 C101 120.2(7) . . ?
C105 C106 C107 118.7(8) . . ?
C101 C106 C107 121.1(7) . . ?
C10G C10A C10F 112.9(13) . . ?
C10D C10A C104 111.7(15) . . ?
C10G C10A C104 111.0(11) . . ?
C10F C10A C104 106.6(9) . . ?
C10D C10A C10B 117.6(17) . . ?
C104 C10A C10B 110.0(8) . . ?
C10D C10A C10C 109.9(16) . . ?
C104 C10A C10C 103.4(9) . . ?
C10B C10A C10C 102.9(11) . . ?
C10G C10A C10E 113.4(14) . . ?
C10F C10A C10E 103.0(10) . . ?
C104 C10A C10E 109.4(8) . . ?
C10A C10B H10A 109.5 . . ?
C10A C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C10A C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C10A C10C H10D 109.5 . . ?
C10A C10C H10E 109.5 . . ?
H10D C10C H10E 109.5 . . ?
C10A C10C H10F 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C10A C10D H10G 109.5 . . ?
C10A C10D H10H 109.5 . . ?
H10G C10D H10H 109.5 . . ?
C10A C10D H10I 109.5 . . ?
H10G C10D H10I 109.5 . . ?
H10H C10D H10I 109.5 . . ?
C10A C10E H10J 109.5 . . ?
C10A C10E H10K 109.5 . . ?
H10J C10E H10K 109.5 . . ?
C10A C10E H10L 109.5 . . ?
H10J C10E H10L 109.5 . . ?
H10K C10E H10L 109.5 . . ?
C10A C10F H10M 109.5 . . ?
C10A C10F H10N 109.5 . . ?
H10M C10F H10N 109.5 . . ?
C10A C10F H10O 109.5 . . ?
H10M C10F H10O 109.5 . . ?
H10N C10F H10O 109.5 . . ?
C10A C10G H10P 109.5 . . ?
C10A C10G H10Q 109.5 . . ?
H10P C10G H10Q 109.5 . . ?
C10A C10G H10R 109.5 . . ?
H10P C10G H10R 109.5 . . ?
H10Q C10G H10R 109.5 . . ?
N108 C107 C106 124.6(7) . . ?
N108 C107 H107 117.7 . . ?
C106 C107 H107 117.7 . . ?
C107 N108 C111 119.1(7) . . ?
C116 C111 N108 123.5(9) . . ?
C116 C111 C112 119.2(8) . . ?
N108 C111 C112 117.3(9) . . ?
C113 C112 C111 119.9(9) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 121.2(10) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 120.4(10) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 120.0(10) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C111 C116 C115 119.1(9) . . ?
C111 C116 C117 120.9(8) . . ?
C115 C116 C117 120.0(10) . . ?
C118 C117 C116 112.9(6) . . ?
C118 C117 H11A 109.0 . . ?
C116 C117 H11A 109.0 . . ?
C118 C117 H11B 109.0 . . ?
C116 C117 H11B 109.0 . . ?
H11A C117 H11B 107.8 . . ?
C121 C118 C117 114.2(6) . . ?
C121 C118 H11C 108.7 . . ?
C117 C118 H11C 108.7 . . ?
C121 C118 H11D 108.7 . . ?
C117 C118 H11D 108.7 . . ?
H11C C118 H11D 107.6 . . ?
C122 C121 C126 118.8(7) . . ?
C122 C121 C118 122.0(7) . . ?
C126 C121 C118 119.1(7) . . ?
C123 C122 C121 122.6(7) . . ?
C123 C122 H122 118.7 . . ?
C121 C122 H122 118.7 . . ?
C122 C123 C124 118.4(7) . . ?
C122 C123 H123 120.8 . . ?
C124 C123 H123 120.8 . . ?
C123 C124 C125 121.9(7) . . ?
C123 C124 H124 119.0 . . ?
C125 C124 H124 119.0 . . ?
C124 C125 C126 118.5(7) . . ?
C124 C125 H125 120.8 . . ?
C126 C125 H125 120.8 . . ?
C121 C126 C125 119.8(6) . . ?
C121 C126 N127 118.4(6) . . ?
C125 C126 N127 121.7(7) . . ?
C128 N127 C126 119.7(6) . . ?
N127 C128 C72 122.1(6) . . ?
N127 C128 H128 119.0 . . ?
C72 C128 H128 119.0 . . ?
N401 C402 C403 179.1(12) . . ?
C402 C403 H40A 109.5 . . ?
C402 C403 H40B 109.5 . . ?
H40A C403 H40B 109.5 . . ?
C402 C403 H40C 109.5 . . ?
H40A C403 H40C 109.5 . . ?
H40B C403 H40C 109.5 . . ?
N411 C412 C413 169.5(18) . . ?
C412 C413 H41A 109.5 . . ?
C412 C413 H41B 109.5 . . ?
H41A C413 H41B 109.5 . . ?
C412 C413 H41C 109.5 . . ?
H41A C413 H41C 109.5 . . ?
H41B C413 H41C 109.5 . . ?
N421 C422 C423 176(2) . . ?
N424 C425 C422 169(3) . . ?
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
Fe O71 1.905(4) . ?
Fe O41 1.931(4) . ?
Fe O11 1.936(4) . ?
Fe N37 2.189(5) . ?
Fe N18 2.234(5) . ?
Fe N78 2.240(5) . ?
O11 C11 1.314(6) . ?
C11 C16 1.403(7) . ?
C11 C12 1.428(8) . ?
C12 C13 1.388(8) . ?
C12 C68 1.446(8) . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(8) . ?
C14 C141 1.541(8) . ?
C15 C16 1.399(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.442(8) . ?
C141 C143 1.513(8) . ?
C141 C142 1.533(8) . ?
C141 C144 1.541(9) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C17 N18 1.303(7) . ?
C17 H17 0.9300 . ?
N18 C21 1.461(7) . ?
C21 C22 1.388(8) . ?
C21 C26 1.390(8) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.502(8) . ?
C27 C28 1.550(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C31 1.505(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C36 1.396(8) . ?
C31 C32 1.411(8) . ?
C32 C33 1.361(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9300 . ?
C36 N37 1.445(7) . ?
N37 C38 1.285(7) . ?
C38 C42 1.435(8) . ?
C38 H38 0.9300 . ?
O41 C41 1.310(7) . ?
C41 C46 1.411(8) . ?
C41 C42 1.426(8) . ?
C42 C43 1.395(8) . ?
C43 C44 1.389(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.405(8) . ?
C44 C441 1.521(8) . ?
C45 C46 1.384(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.477(8) . ?
C441 C444 1.527(8) . ?
C441 C442 1.530(8) . ?
C441 C443 1.545(8) . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
C47 N48 1.269(7) . ?
C47 H47 0.9300 . ?
N48 C51 1.435(7) . ?
C51 C52 1.372(7) . ?
C51 C56 1.423(8) . ?
C52 C53 1.384(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.402(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.507(8) . ?
C57 C58 1.544(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C61 1.506(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C61 C62 1.386(8) . ?
C61 C66 1.388(8) . ?
C62 C63 1.392(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.385(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(8) . ?
C65 H65 0.9300 . ?
C66 N67 1.425(8) . ?
N67 C68 1.263(7) . ?
C68 H68 0.9300 . ?
O71 C71 1.318(6) . ?
C71 C72 1.405(8) . ?
C71 C76 1.454(8) . ?
C72 C73 1.394(7) . ?
C72 C128 1.468(8) . ?
C73 C74 1.407(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.366(8) . ?
C74 C741 1.544(8) . ?
C75 C76 1.400(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.423(8) . ?
C741 C744 1.515(9) . ?
C741 C742 1.516(8) . ?
C741 C743 1.516(8) . ?
C742 H74A 0.9600 . ?
C742 H74B 0.9600 . ?
C742 H74C 0.9600 . ?
C743 H74D 0.9600 . ?
C743 H74E 0.9600 . ?
C743 H74F 0.9600 . ?
C744 H74G 0.9600 . ?
C744 H74H 0.9600 . ?
C744 H74I 0.9600 . ?
C77 N78 1.299(7) . ?
C77 H77 0.9300 . ?
N78 C81 1.415(7) . ?
C81 C86 1.393(8) . ?
C81 C82 1.401(8) . ?
C82 C83 1.373(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.383(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.382(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.386(8) . ?
C85 H85 0.9300 . ?
C86 C87 1.519(8) . ?
C87 C88 1.532(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C91 1.505(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C91 C96 1.391(9) . ?
C91 C92 1.402(8) . ?
C92 C93 1.377(9) . ?
C92 H92 0.9300 . ?
C93 C94 1.370(9) . ?
C93 H93 0.9300 . ?
C94 C95 1.397(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.390(8) . ?
C95 H95 0.9300 . ?
C96 N97 1.423(8) . ?
N97 C98 1.273(7) . ?
C98 C102 1.453(9) . ?
C98 H98 0.9300 . ?
O101 C101 1.353(8) . ?
C101 C102 1.399(9) . ?
C101 C106 1.409(9) . ?
C102 C103 1.401(9) . ?
C103 C104 1.384(9) . ?
C103 H103 0.9300 . ?
C104 C105 1.377(9) . ?
C104 C10A 1.569(10) . ?
C105 C106 1.391(9) . ?
C105 H105 0.9300 . ?
C106 C107 1.446(9) . ?
C10A C10D 1.29(3) . ?
C10A C10G 1.36(2) . ?
C10A C10F 1.532(15) . ?
C10A C10B 1.606(19) . ?
C10A C10C 1.66(2) . ?
C10A C10E 1.684(16) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C10C H10D 0.9600 . ?
C10C H10E 0.9600 . ?
C10C H10F 0.9600 . ?
C10D H10G 0.9600 . ?
C10D H10H 0.9600 . ?
C10D H10I 0.9600 . ?
C10E H10J 0.9600 . ?
C10E H10K 0.9600 . ?
C10E H10L 0.9600 . ?
C10F H10M 0.9600 . ?
C10F H10N 0.9600 . ?
C10F H10O 0.9600 . ?
C10G H10P 0.9600 . ?
C10G H10Q 0.9600 . ?
C10G H10R 0.9600 . ?
C107 N108 1.274(8) . ?
C107 H107 0.9300 . ?
N108 C111 1.416(9) . ?
C111 C116 1.388(10) . ?
C111 C112 1.426(10) . ?
C112 C113 1.368(10) . ?
C112 H112 0.9300 . ?
C113 C114 1.339(11) . ?
C113 H113 0.9300 . ?
C114 C115 1.413(11) . ?
C114 H114 0.9300 . ?
C115 C116 1.397(10) . ?
C115 H115 0.9300 . ?
C116 C117 1.532(10) . ?
C117 C118 1.527(9) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C118 C121 1.509(9) . ?
C118 H11C 0.9700 . ?
C118 H11D 0.9700 . ?
C121 C122 1.379(8) . ?
C121 C126 1.396(8) . ?
C122 C123 1.352(9) . ?
C122 H122 0.9300 . ?
C123 C124 1.378(9) . ?
C123 H123 0.9300 . ?
C124 C125 1.385(8) . ?
C124 H124 0.9300 . ?
C125 C126 1.398(8) . ?
C125 H125 0.9300 . ?
C126 N127 1.438(7) . ?
N127 C128 1.254(7) . ?
C128 H128 0.9300 . ?
N401 C402 1.177(11) . ?
C402 C403 1.463(12) . ?
C403 H40A 0.9600 . ?
C403 H40B 0.9600 . ?
C403 H40C 0.9600 . ?
N411 C412 1.144(13) . ?
C412 C413 1.341(12) . ?
C413 H41A 0.9600 . ?
C413 H41B 0.9600 . ?
C413 H41C 0.9600 . ?
C422 N421 1.09(2) . ?
C422 C425 1.31(2) . ?
C422 C423 1.67(4) . ?
N424 C425 0.98(2) . ?
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
_geom_hbond_publ_flag
C107 H107 N401 0.93 2.66 3.564(12) 163.1 . yes
C112 H112 N424^b 0.93 2.61 3.442(19) 149.2 2 yes
C403 H40B N411 0.96 2.50 3.255(15) 136.0 2 yes
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
Fe O11 C11 C16 -36.1(8) . . . . ?
Fe O11 C11 C12 146.6(4) . . . . ?
O11 C11 C12 C13 177.3(6) . . . . ?
C16 C11 C12 C13 -0.1(9) . . . . ?
O11 C11 C12 C68 -9.9(9) . . . . ?
C16 C11 C12 C68 172.7(6) . . . . ?
C11 C12 C13 C14 -2.8(10) . . . . ?
C68 C12 C13 C14 -175.3(6) . . . . ?
C12 C13 C14 C15 3.6(10) . . . . ?
C12 C13 C14 C141 -179.8(6) . . . . ?
C13 C14 C15 C16 -1.6(10) . . . . ?
C141 C14 C15 C16 -178.2(6) . . . . ?
C14 C15 C16 C11 -1.2(10) . . . . ?
C14 C15 C16 C17 -173.4(6) . . . . ?
O11 C11 C16 C15 -175.3(6) . . . . ?
C12 C11 C16 C15 2.1(9) . . . . ?
O11 C11 C16 C17 -3.2(9) . . . . ?
C12 C11 C16 C17 174.1(6) . . . . ?
C15 C14 C141 C143 67.6(9) . . . . ?
C13 C14 C141 C143 -108.8(7) . . . . ?
C15 C14 C141 C142 -171.2(6) . . . . ?
C13 C14 C141 C142 12.4(10) . . . . ?
C15 C14 C141 C144 -51.8(9) . . . . ?
C13 C14 C141 C144 131.8(7) . . . . ?
C15 C16 C17 N18 -171.5(6) . . . . ?
C11 C16 C17 N18 16.4(9) . . . . ?
C16 C17 N18 C21 -166.0(6) . . . . ?
C16 C17 N18 Fe 5.0(8) . . . . ?
C17 N18 C21 C22 69.6(7) . . . . ?
Fe N18 C21 C22 -100.9(6) . . . . ?
C17 N18 C21 C26 -106.7(6) . . . . ?
Fe N18 C21 C26 82.8(6) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
N18 C21 C22 C23 -176.3(5) . . . . ?
C21 C22 C23 C24 2.1(9) . . . . ?
C22 C23 C24 C25 -3.2(10) . . . . ?
C23 C24 C25 C26 2.4(10) . . . . ?
C22 C21 C26 C25 -0.8(9) . . . . ?
N18 C21 C26 C25 175.3(5) . . . . ?
C22 C21 C26 C27 172.4(6) . . . . ?
N18 C21 C26 C27 -11.4(9) . . . . ?
C24 C25 C26 C21 -0.4(10) . . . . ?
C24 C25 C26 C27 -173.8(6) . . . . ?
C21 C26 C27 C28 -118.0(6) . . . . ?
C25 C26 C27 C28 55.0(8) . . . . ?
C26 C27 C28 C31 41.2(8) . . . . ?
C27 C28 C31 C36 59.0(8) . . . . ?
C27 C28 C31 C32 -116.7(7) . . . . ?
C36 C31 C32 C33 0.9(10) . . . . ?
C28 C31 C32 C33 176.9(6) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C32 C33 C34 C35 2.1(11) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C34 C35 C36 C31 1.0(10) . . . . ?
C34 C35 C36 N37 179.1(6) . . . . ?
C32 C31 C36 C35 -0.6(9) . . . . ?
C28 C31 C36 C35 -176.5(6) . . . . ?
C32 C31 C36 N37 -178.7(6) . . . . ?
C28 C31 C36 N37 5.4(9) . . . . ?
C35 C36 N37 C38 -110.7(7) . . . . ?
C31 C36 N37 C38 67.5(8) . . . . ?
C35 C36 N37 Fe 63.1(7) . . . . ?
C31 C36 N37 Fe -118.7(5) . . . . ?
C36 N37 C38 C42 -174.5(6) . . . . ?
Fe N37 C38 C42 11.4(9) . . . . ?
Fe O41 C41 C46 153.8(4) . . . . ?
Fe O41 C41 C42 -27.6(8) . . . . ?
O41 C41 C42 C43 -179.9(6) . . . . ?
C46 C41 C42 C43 -1.3(9) . . . . ?
O41 C41 C42 C38 -1.9(9) . . . . ?
C46 C41 C42 C38 176.8(5) . . . . ?
N37 C38 C42 C43 -174.2(6) . . . . ?
N37 C38 C42 C41 7.6(10) . . . . ?
C41 C42 C43 C44 -1.7(9) . . . . ?
C38 C42 C43 C44 -179.9(6) . . . . ?
C42 C43 C44 C45 2.6(9) . . . . ?
C42 C43 C44 C441 -176.3(5) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C441 C44 C45 C46 178.4(6) . . . . ?
C44 C45 C46 C41 -2.6(9) . . . . ?
C44 C45 C46 C47 175.4(5) . . . . ?
O41 C41 C46 C45 -178.0(5) . . . . ?
C42 C41 C46 C45 3.3(8) . . . . ?
O41 C41 C46 C47 4.0(9) . . . . ?
C42 C41 C46 C47 -174.7(5) . . . . ?
C43 C44 C441 C444 179.4(5) . . . . ?
C45 C44 C441 C444 0.6(8) . . . . ?
C43 C44 C441 C442 57.8(8) . . . . ?
C45 C44 C441 C442 -121.1(6) . . . . ?
C43 C44 C441 C443 -59.6(8) . . . . ?
C45 C44 C441 C443 121.6(6) . . . . ?
C45 C46 C47 N48 -3.7(8) . . . . ?
C41 C46 C47 N48 174.4(6) . . . . ?
C46 C47 N48 C51 -173.8(5) . . . . ?
C47 N48 C51 C52 123.2(6) . . . . ?
C47 N48 C51 C56 -62.7(9) . . . . ?
C56 C51 C52 C53 2.1(10) . . . . ?
N48 C51 C52 C53 176.4(6) . . . . ?
C51 C52 C53 C54 -3.2(10) . . . . ?
C52 C53 C54 C55 2.5(10) . . . . ?
C53 C54 C55 C56 -0.7(10) . . . . ?
C54 C55 C56 C51 -0.4(10) . . . . ?
C54 C55 C56 C57 -179.0(6) . . . . ?
C52 C51 C56 C55 -0.3(9) . . . . ?
N48 C51 C56 C55 -174.3(6) . . . . ?
C52 C51 C56 C57 178.3(6) . . . . ?
N48 C51 C56 C57 4.4(10) . . . . ?
C55 C56 C57 C58 12.9(10) . . . . ?
C51 C56 C57 C58 -165.6(6) . . . . ?
C56 C57 C58 C61 176.7(6) . . . . ?
C57 C58 C61 C62 -99.5(7) . . . . ?
C57 C58 C61 C66 77.7(8) . . . . ?
C66 C61 C62 C63 1.9(9) . . . . ?
C58 C61 C62 C63 179.2(6) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C62 C63 C64 C65 0.1(10) . . . . ?
C63 C64 C65 C66 -0.3(9) . . . . ?
C64 C65 C66 C61 1.4(9) . . . . ?
C64 C65 C66 N67 -177.4(6) . . . . ?
C62 C61 C66 C65 -2.2(9) . . . . ?
C58 C61 C66 C65 -179.5(5) . . . . ?
C62 C61 C66 N67 176.8(5) . . . . ?
C58 C61 C66 N67 -0.6(8) . . . . ?
C65 C66 N67 C68 59.5(8) . . . . ?
C61 C66 N67 C68 -119.4(7) . . . . ?
C66 N67 C68 C12 166.1(6) . . . . ?
C13 C12 C68 N67 7.6(11) . . . . ?
C11 C12 C68 N67 -165.0(6) . . . . ?
Fe O71 C71 C72 -151.1(4) . . . . ?
Fe O71 C71 C76 31.4(7) . . . . ?
O71 C71 C72 C73 177.3(5) . . . . ?
C76 C71 C72 C73 -5.0(8) . . . . ?
O71 C71 C72 C128 -5.6(8) . . . . ?
C76 C71 C72 C128 172.1(5) . . . . ?
C71 C72 C73 C74 0.2(9) . . . . ?
C128 C72 C73 C74 -176.9(6) . . . . ?
C72 C73 C74 C75 4.4(9) . . . . ?
C72 C73 C74 C741 179.7(6) . . . . ?
C73 C74 C75 C76 -4.0(9) . . . . ?
C741 C74 C75 C76 -179.4(6) . . . . ?
C74 C75 C76 C77 172.7(6) . . . . ?
C74 C75 C76 C71 -0.8(9) . . . . ?
O71 C71 C76 C75 -177.1(5) . . . . ?
C72 C71 C76 C75 5.3(8) . . . . ?
O71 C71 C76 C77 9.6(8) . . . . ?
C72 C71 C76 C77 -168.0(5) . . . . ?
C75 C74 C741 C744 -57.3(8) . . . . ?
C73 C74 C741 C744 127.6(7) . . . . ?
C75 C74 C741 C742 -178.4(6) . . . . ?
C73 C74 C741 C742 6.4(9) . . . . ?
C75 C74 C741 C743 63.4(8) . . . . ?
C73 C74 C741 C743 -111.7(7) . . . . ?
C75 C76 C77 N78 177.9(6) . . . . ?
C71 C76 C77 N78 -8.9(9) . . . . ?
C76 C77 N78 C81 176.0(6) . . . . ?
C76 C77 N78 Fe -23.3(8) . . . . ?
C77 N78 C81 C86 -107.0(7) . . . . ?
Fe N78 C81 C86 93.8(6) . . . . ?
C77 N78 C81 C82 73.2(7) . . . . ?
Fe N78 C81 C82 -86.0(6) . . . . ?
C86 C81 C82 C83 -0.5(9) . . . . ?
N78 C81 C82 C83 179.3(5) . . . . ?
C81 C82 C83 C84 -2.2(9) . . . . ?
C82 C83 C84 C85 2.6(9) . . . . ?
C83 C84 C85 C86 -0.3(9) . . . . ?
C84 C85 C86 C81 -2.4(9) . . . . ?
C84 C85 C86 C87 171.1(5) . . . . ?
C82 C81 C86 C85 2.8(9) . . . . ?
N78 C81 C86 C85 -177.0(5) . . . . ?
C82 C81 C86 C87 -170.4(5) . . . . ?
N78 C81 C86 C87 9.8(9) . . . . ?
C85 C86 C87 C88 -68.3(7) . . . . ?
C81 C86 C87 C88 105.0(7) . . . . ?
C86 C87 C88 C91 -58.8(8) . . . . ?
C87 C88 C91 C96 -91.4(7) . . . . ?
C87 C88 C91 C92 87.2(7) . . . . ?
C96 C91 C92 C93 -0.3(10) . . . . ?
C88 C91 C92 C93 -178.9(6) . . . . ?
C91 C92 C93 C94 -0.2(10) . . . . ?
C92 C93 C94 C95 -0.1(10) . . . . ?
C93 C94 C95 C96 1.0(10) . . . . ?
C94 C95 C96 C91 -1.5(10) . . . . ?
C94 C95 C96 N97 -179.1(6) . . . . ?
C92 C91 C96 C95 1.2(10) . . . . ?
C88 C91 C96 C95 179.7(6) . . . . ?
C92 C91 C96 N97 178.9(5) . . . . ?
C88 C91 C96 N97 -2.6(9) . . . . ?
C95 C96 N97 C98 -34.1(9) . . . . ?
C91 C96 N97 C98 148.2(6) . . . . ?
C96 N97 C98 C102 177.9(6) . . . . ?
O101 C101 C102 C103 -175.8(5) . . . . ?
C106 C101 C102 C103 1.8(9) . . . . ?
O101 C101 C102 C98 6.3(9) . . . . ?
C106 C101 C102 C98 -176.1(6) . . . . ?
N97 C98 C102 C101 -172.3(6) . . . . ?
N97 C98 C102 C103 9.8(9) . . . . ?
C101 C102 C103 C104 -1.3(10) . . . . ?
C98 C102 C103 C104 176.6(6) . . . . ?
C102 C103 C104 C105 -0.2(11) . . . . ?
C102 C103 C104 C10A -179.9(7) . . . . ?
C103 C104 C105 C106 1.2(11) . . . . ?
C10A C104 C105 C106 -179.1(7) . . . . ?
C104 C105 C106 C101 -0.6(10) . . . . ?
C104 C105 C106 C107 179.5(6) . . . . ?
O101 C101 C106 C105 176.7(6) . . . . ?
C102 C101 C106 C105 -1.0(9) . . . . ?
O101 C101 C106 C107 -3.3(9) . . . . ?
C102 C101 C106 C107 179.0(6) . . . . ?
C105 C104 C10A C10D -4(2) . . . . ?
C103 C104 C10A C10D 176.1(19) . . . . ?
C105 C104 C10A C10G -165.9(14) . . . . ?
C103 C104 C10A C10G 13.8(17) . . . . ?
C105 C104 C10A C10F 70.8(12) . . . . ?
C103 C104 C10A C10F -109.5(11) . . . . ?
C105 C104 C10A C10B -136.0(10) . . . . ?
C103 C104 C10A C10B 43.7(13) . . . . ?
C105 C104 C10A C10C 114.6(12) . . . . ?
C103 C104 C10A C10C -65.7(13) . . . . ?
C105 C104 C10A C10E -40.0(12) . . . . ?
C103 C104 C10A C10E 139.7(9) . . . . ?
C105 C106 C107 N108 -174.4(6) . . . . ?
C101 C106 C107 N108 5.6(10) . . . . ?
C106 C107 N108 C111 176.5(6) . . . . ?
C107 N108 C111 C116 138.3(8) . . . . ?
C107 N108 C111 C112 -41.2(9) . . . . ?
C116 C111 C112 C113 -5.3(12) . . . . ?
N108 C111 C112 C113 174.3(7) . . . . ?
C111 C112 C113 C114 4.1(14) . . . . ?
C112 C113 C114 C115 -1.2(15) . . . . ?
C113 C114 C115 C116 -0.5(14) . . . . ?
N108 C111 C116 C115 -176.0(7) . . . . ?
C112 C111 C116 C115 3.5(11) . . . . ?
N108 C111 C116 C117 1.6(11) . . . . ?
C112 C111 C116 C117 -178.9(6) . . . . ?
C114 C115 C116 C111 -0.7(12) . . . . ?
C114 C115 C116 C117 -178.3(8) . . . . ?
C111 C116 C117 C118 -108.4(8) . . . . ?
C115 C116 C117 C118 69.2(9) . . . . ?
C116 C117 C118 C121 55.8(9) . . . . ?
C117 C118 C121 C122 -103.9(8) . . . . ?
C117 C118 C121 C126 72.3(8) . . . . ?
C126 C121 C122 C123 1.2(10) . . . . ?
C118 C121 C122 C123 177.4(7) . . . . ?
C121 C122 C123 C124 -1.9(11) . . . . ?
C122 C123 C124 C125 1.7(11) . . . . ?
C123 C124 C125 C126 -0.8(10) . . . . ?
C122 C121 C126 C125 -0.2(9) . . . . ?
C118 C121 C126 C125 -176.6(6) . . . . ?
C122 C121 C126 N127 177.9(6) . . . . ?
C118 C121 C126 N127 1.6(9) . . . . ?
C124 C125 C126 C121 0.1(9) . . . . ?
C124 C125 C126 N127 -178.0(6) . . . . ?
C121 C126 N127 C128 156.0(6) . . . . ?
C125 C126 N127 C128 -25.9(9) . . . . ?
C126 N127 C128 C72 174.0(5) . . . . ?
C73 C72 C128 N127 2.6(9) . . . . ?
C71 C72 C128 N127 -174.5(6) . . . . ?
