#------------------------------------------------------------------------------
#$Date: 2021-07-02 12:03:23 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563887.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_1563887
loop_
_publ_author_name
'Cook, Brian J.'
'Polezhaev, Alexander V.'
'Chen, Chun-Hsing'
'Pink, Maren'
'Caulton, Kenneth G.'
_publ_section_title
;
 A multimetal-ligand cooperative approach to CO2 activation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              510
_journal_page_last               515
_journal_paper_doi               10.1016/j.ica.2018.08.039
_journal_volume                  483
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         'C82 H110 Fe3 N24 O5'
_chemical_formula_sum            'C82 H110 Fe3 N24 O5'
_chemical_formula_weight         1679.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 98.848(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7062(7)
_cell_length_b                   21.3807(10)
_cell_length_c                   27.0892(13)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     8988.6(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61055
_diffrn_reflns_theta_full        25.092
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         1.219
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block fragment'
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.92
_refine_ls_goodness_of_fit_ref   0.9491
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15817
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.0365107
_refine_ls_shift/su_mean         0.0014399
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +21.02P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1556
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1555
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                9660
_reflns_number_total             15893
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2018-483-510.cif
_cod_data_source_block           14098
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        8988.6(4)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               1563887
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.91804(4) 0.37685(2) 0.552588(19) 0.0302 1.0000 Uani . . . . . .
Fe2 Fe 1.09425(4) 0.27047(2) 0.58313(2) 0.0334 1.0000 Uani . . . . . .
Fe3 Fe 1.06171(4) 0.39156(2) 0.769304(19) 0.0285 1.0000 Uani . . . . . .
O1 O 0.95361(18) 0.37789(12) 0.62612(9) 0.0330 1.0000 Uani . . . . . .
O2 O 1.08628(18) 0.33663(12) 0.63402(9) 0.0333 1.0000 Uani . . . . . .
O3 O 1.0474(2) 0.39522(12) 0.69391(9) 0.0394 1.0000 Uani . . . . . .
O4 O 0.8182(2) 0.39062(17) 0.67908(11) 0.0507 1.0000 Uani D . . . . .
O5 O 1.2513(2) 0.38029(14) 0.66215(11) 0.0413 1.0000 Uani D . . . . .
N1 N 0.7455(2) 0.44278(17) 0.59145(13) 0.0411 1.0000 Uani D . . . . .
N2 N 0.8049(2) 0.43786(16) 0.56012(11) 0.0355 1.0000 Uani . . . . . .
N3 N 0.8983(2) 0.44056(14) 0.48990(11) 0.0309 1.0000 Uani . . . . . .
N4 N 1.0297(2) 0.36706(14) 0.51562(11) 0.0308 1.0000 Uani . . . . . .
N5 N 1.1009(2) 0.33000(14) 0.52249(11) 0.0317 1.0000 Uani . . . . . .
N6 N 0.8854(2) 0.28212(16) 0.54099(11) 0.0368 1.0000 Uani . . . . . .
N7 N 0.9592(2) 0.24856(15) 0.55327(11) 0.0349 1.0000 Uani . . . . . .
N8 N 1.0841(3) 0.16884(15) 0.57767(12) 0.0382 1.0000 Uani . . . . . .
N9 N 1.2166(2) 0.23370(15) 0.61831(12) 0.0375 1.0000 Uani . . . . . .
N10 N 1.2916(3) 0.25923(16) 0.64098(13) 0.0425 1.0000 Uani . . . . . .
N11 N 0.8595(2) 0.37635(15) 0.78235(12) 0.0345 1.0000 Uani . . . . . .
N12 N 0.9442(2) 0.38285(14) 0.80107(11) 0.0319 1.0000 Uani . . . . . .
N13 N 1.1005(2) 0.39910(15) 0.85007(11) 0.0318 1.0000 Uani . . . . . .
N14 N 1.2070(2) 0.40623(15) 0.78484(12) 0.0346 1.0000 Uani . . . . . .
N15 N 1.2684(2) 0.42411(16) 0.75773(13) 0.0382 1.0000 Uani D . . . . .
N16 N 1.0897(2) 0.28991(15) 0.77087(11) 0.0338 1.0000 Uani . . . . . .
N17 N 1.1540(3) 0.09904(16) 0.77697(12) 0.0439 1.0000 Uani . . . . . .
N18 N 1.0561(2) 0.49529(15) 0.76945(11) 0.0328 1.0000 Uani . . . . . .
N19 N 1.1027(3) 0.68768(15) 0.78907(12) 0.0424 1.0000 Uani . . . . . .
N20 N 0.8502(4) 0.3371(3) 0.3683(2) 0.1069(19) 1.0000 Uiso D . . . . .
N21 N 1.4289(9) 0.3911(6) 0.9555(5) 0.167(4) 0.613(5) Uiso D . P 1 2 .
N22 N 0.5991(3) 0.0770(2) 0.5789(2) 0.0904(16) 1.0000 Uiso D . . . . .
N23 N 1.2429(3) -0.0365(2) 0.51718(18) 0.0753(14) 1.0000 Uiso D . . . . .
N24 N 1.4542(11) 0.3237(13) 0.8928(8) 0.204(7) 0.387(5) Uiso D . P 1 3 .
N241 N 1.4808(13) 0.2265(12) 0.9032(8) 0.203(7) 0.401(7) Uiso D . P 1 1 .
N242 N 1.345(3) 0.1653(10) 0.8180(19) 0.203(7) 0.213(7) Uiso D . P 1 4 .
N243 N 1.5948(15) 0.1714(12) 0.8519(8) 0.167(4) 0.387(5) Uiso D . P 1 5 .
C1 C 0.6767(3) 0.4775(2) 0.57180(16) 0.0420 1.0000 Uani . . . . . .
C2 C 0.6925(3) 0.4962(2) 0.52547(16) 0.0426 1.0000 Uani . . . . . .
C3 C 0.7723(3) 0.47130(18) 0.51972(14) 0.0343 1.0000 Uani . . . . . .
C4 C 0.8267(3) 0.47560(18) 0.48045(14) 0.0316 1.0000 Uani . . . . . .
C5 C 0.8098(3) 0.51251(18) 0.43785(14) 0.0371 1.0000 Uani . . . . . .
C6 C 0.8710(3) 0.51431(19) 0.40595(15) 0.0417 1.0000 Uani . . . . . .
C7 C 0.9456(3) 0.48060(18) 0.41660(14) 0.0374 1.0000 Uani . . . . . .
C8 C 0.9580(3) 0.44322(17) 0.45941(14) 0.0319 1.0000 Uani . . . . . .
C9 C 1.0321(3) 0.40261(17) 0.47479(13) 0.0304 1.0000 Uani . . . . . .
C10 C 1.1058(3) 0.38881(18) 0.45463(14) 0.0354 1.0000 Uani . . . . . .
C11 C 1.1480(3) 0.34283(18) 0.48543(14) 0.0325 1.0000 Uani . . . . . .
C12 C 0.6021(3) 0.4888(3) 0.60003(18) 0.0540 1.0000 Uani . . . . . .
C13 C 0.5422(4) 0.5380(3) 0.5730(2) 0.0764 1.0000 Uani . . . . . .
C14 C 0.5533(5) 0.4285(3) 0.6031(3) 0.1048 1.0000 Uani . . . . . .
C15 C 0.6361(4) 0.5141(3) 0.65232(19) 0.0780 1.0000 Uani . . . . . .
C16 C 1.2318(3) 0.3102(2) 0.48098(15) 0.0400 1.0000 Uani . . . . . .
C17 C 1.2622(3) 0.3305(2) 0.43220(17) 0.0512 1.0000 Uani . . . . . .
C18 C 1.2178(3) 0.2393(2) 0.47949(19) 0.0535 1.0000 Uani . . . . . .
C19 C 1.3009(3) 0.3277(2) 0.52507(17) 0.0512 1.0000 Uani . . . . . .
C20 C 0.8197(3) 0.2418(2) 0.52458(15) 0.0414 1.0000 Uani . . . . . .
C21 C 0.8529(3) 0.1822(2) 0.52584(15) 0.0452 1.0000 Uani . . . . . .
C22 C 0.9391(3) 0.18779(19) 0.54424(14) 0.0380 1.0000 Uani . . . . . .
C23 C 1.0091(3) 0.14274(19) 0.55846(14) 0.0398 1.0000 Uani . . . . . .
C24 C 1.0004(4) 0.0772(2) 0.55489(16) 0.0482 1.0000 Uani . . . . . .
C25 C 1.0721(4) 0.0416(2) 0.57231(17) 0.0550 1.0000 Uani . . . . . .
C26 C 1.1488(4) 0.0692(2) 0.59311(16) 0.0493 1.0000 Uani . . . . . .
C27 C 1.1535(3) 0.13427(19) 0.59505(15) 0.0399 1.0000 Uani . . . . . .
C28 C 1.2280(3) 0.17059(19) 0.61670(15) 0.0409 1.0000 Uani . . . . . .
C29 C 1.3106(3) 0.1558(2) 0.63844(17) 0.0510 1.0000 Uani . . . . . .
C30 C 1.3494(3) 0.2130(2) 0.65327(17) 0.0482 1.0000 Uani . . . . . .
C31 C 0.7279(3) 0.2629(2) 0.51101(18) 0.0541 1.0000 Uani . . . . . .
C32 C 0.6714(4) 0.2082(3) 0.4875(2) 0.0708 1.0000 Uani . . . . . .
C33 C 0.6923(4) 0.2842(3) 0.5576(2) 0.0710 1.0000 Uani . . . . . .
C34 C 0.7204(4) 0.3159(2) 0.4721(2) 0.0687 1.0000 Uani . . . . . .
C35 C 1.4380(3) 0.2288(3) 0.6813(2) 0.0643 1.0000 Uani . . . . . .
C36 C 1.4950(5) 0.1721(3) 0.6861(4) 0.1227 1.0000 Uani . . . . . .
C37 C 1.4276(5) 0.2527(4) 0.7334(2) 0.0952 1.0000 Uani . . . . . .
C38 C 1.4784(4) 0.2810(3) 0.6538(3) 0.0824 1.0000 Uani . . . . . .
C39 C 0.8156(3) 0.37267(19) 0.82179(15) 0.0377 1.0000 Uani . . . . . .
C40 C 0.8728(3) 0.37763(19) 0.86610(15) 0.0392 1.0000 Uani . . . . . .
C41 C 0.9530(3) 0.38370(17) 0.85161(14) 0.0312 1.0000 Uani . . . . . .
C42 C 1.0389(3) 0.39294(17) 0.87917(14) 0.0346 1.0000 Uani . . . . . .
C43 C 1.0604(3) 0.39918(19) 0.93113(15) 0.0424 1.0000 Uani . . . . . .
C44 C 1.1432(4) 0.4133(2) 0.95131(15) 0.0484 1.0000 Uani . . . . . .
C45 C 1.2053(3) 0.4216(2) 0.92084(16) 0.0487 1.0000 Uani . . . . . .
C46 C 1.1809(3) 0.41385(19) 0.86952(15) 0.0378 1.0000 Uani . . . . . .
C47 C 1.2379(3) 0.42360(19) 0.83185(14) 0.0358 1.0000 Uani . . . . . .
C48 C 1.3192(3) 0.4512(2) 0.83406(17) 0.0468 1.0000 Uani . . . . . .
C49 C 1.3367(3) 0.4522(2) 0.78629(17) 0.0421 1.0000 Uani . . . . . .
C50 C 0.7195(3) 0.3642(3) 0.81438(18) 0.0530 1.0000 Uani . . . . . .
C51 C 0.7009(5) 0.2956(4) 0.8306(4) 0.1342 1.0000 Uani . U . . . .
C52 C 0.6792(4) 0.3643(5) 0.7619(2) 0.1354 1.0000 Uani . . . . . .
C53 C 0.6784(5) 0.4040(5) 0.8469(3) 0.1441 1.0000 Uani . U . . . .
C54 C 1.4095(3) 0.4803(2) 0.7637(2) 0.0574 1.0000 Uani . . . . . .
C55 C 1.3754(4) 0.5346(4) 0.7318(3) 0.1315 1.0000 Uani . . . . . .
C56 C 1.4482(4) 0.4309(3) 0.7330(3) 0.0893 1.0000 Uani . . . . . .
C57 C 1.4792(4) 0.5020(3) 0.8051(3) 0.0840 1.0000 Uani . . . . . .
C58 C 1.1426(3) 0.26475(19) 0.74199(14) 0.0376 1.0000 Uani . . . . . .
C59 C 1.1659(3) 0.20294(19) 0.74257(14) 0.0403 1.0000 Uani . . . . . .
C60 C 1.1346(3) 0.16116(18) 0.77574(14) 0.0367 1.0000 Uani . . . . . .
C61 C 1.0805(3) 0.18814(19) 0.80705(14) 0.0381 1.0000 Uani . . . . . .
C62 C 1.0603(3) 0.25007(19) 0.80277(14) 0.0365 1.0000 Uani . . . . . .
C63 C 1.2044(4) 0.0726(2) 0.74178(17) 0.0594 1.0000 Uani . . . . . .
C64 C 1.1223(3) 0.0573(2) 0.81222(16) 0.0482 1.0000 Uani . . . . . .
C65 C 1.1026(3) 0.52849(18) 0.74052(14) 0.0350 1.0000 Uani . . . . . .
C66 C 1.1185(3) 0.59121(18) 0.74477(14) 0.0375 1.0000 Uani . . . . . .
C67 C 1.0854(3) 0.62614(18) 0.78189(14) 0.0346 1.0000 Uani . . . . . .
C68 C 1.0344(3) 0.59202(18) 0.81082(14) 0.0376 1.0000 Uani . . . . . .
C69 C 1.0222(3) 0.52926(18) 0.80334(14) 0.0353 1.0000 Uani . . . . . .
C70 C 1.1585(3) 0.7207(2) 0.75982(18) 0.0539 1.0000 Uani . . . . . .
C71 C 1.0706(3) 0.72218(19) 0.82861(16) 0.0478 1.0000 Uani . . . . . .
C72 C 1.0294(3) 0.36949(17) 0.65165(14) 0.0299 1.0000 Uani . . . . . .
C73 C 0.9006(3) 0.3065(3) 0.39069(19) 0.0711(16) 1.0000 Uiso D . . . . .
C74 C 0.9500(3) 0.2642(2) 0.42425(19) 0.0629(14) 1.0000 Uiso D . . . . .
C75 C 1.4336(7) 0.3622(5) 0.9905(4) 0.103(4) 0.613(5) Uiso D . P 1 2 .
C76 C 1.4509(7) 0.3171(5) 1.0299(4) 0.097(4) 0.613(5) Uiso D . P 1 2 .
C77 C 0.6655(3) 0.08951(18) 0.5980(2) 0.0685(15) 1.0000 Uiso D . . . . .
C78 C 0.7549(4) 0.0926(3) 0.6193(3) 0.096(2) 1.0000 Uiso D . . . . .
C79 C 1.3124(3) -0.02662(19) 0.5279(2) 0.0724(16) 1.0000 Uiso D . . . . .
C80 C 1.4038(4) -0.0275(4) 0.5438(4) 0.158(4) 1.0000 Uiso D . . . . .
C81 C 1.4007(8) 0.3015(9) 0.8665(7) 0.102(3) 0.387(5) Uiso D . P 1 3 .
C82 C 1.3209(9) 0.2792(7) 0.8392(5) 0.101(3) 0.599(7) Uiso D . P 2 3 .
C811 C 1.4312(10) 0.2535(10) 0.8770(6) 0.103(3) 0.401(7) Uiso D . P 1 1 .
C812 C 1.3425(14) 0.2157(9) 0.8292(13) 0.102(3) 0.213(7) Uiso D . P 1 4 .
C813 C 1.5246(15) 0.1590(14) 0.8459(5) 0.158(11) 0.387(5) Uiso D . P 1 5 .
C821 C 1.3570(13) 0.2856(11) 0.8515(8) 0.102(3) 0.401(7) Uiso D . P 2 1 .
C823 C 1.4368(15) 0.1441(14) 0.8276(10) 0.167(4) 0.387(5) Uiso D . P 1 5 .
H1 H 0.759(3) 0.4250(19) 0.6206(8) 0.0500 1.0000 Uiso D . . . . .
H2 H 1.265(3) 0.414(2) 0.7262(6) 0.0500 1.0000 Uiso D . . . . .
H3 H 0.826(3) 0.385(2) 0.7093(5) 0.0500 1.0000 Uiso D . . . . .
H4 H 0.8673(13) 0.389(2) 0.6726(18) 0.0500 1.0000 Uiso D . . . . .
H5 H 1.278(3) 0.3488(13) 0.6569(17) 0.0500 1.0000 Uiso D . . . . .
H6 H 1.1998(10) 0.374(2) 0.6520(17) 0.0500 1.0000 Uiso D . . . . .
H21 H 0.6559 0.5212 0.5022 0.0536 1.0000 Uiso R . . . . .
H51 H 0.7575 0.5354 0.4307 0.0467 1.0000 Uiso R . . . . .
H61 H 0.8613 0.5396 0.3768 0.0507 1.0000 Uiso R . . . . .
H71 H 0.9885 0.4824 0.3954 0.0456 1.0000 Uiso R . . . . .
H101 H 1.1237 0.4069 0.4259 0.0436 1.0000 Uiso R . . . . .
H131 H 0.4950 0.5455 0.5903 0.0892 1.0000 Uiso R . . . . .
H132 H 0.5740 0.5756 0.5716 0.0892 1.0000 Uiso R . . . . .
H133 H 0.5213 0.5241 0.5401 0.0892 1.0000 Uiso R . . . . .
H141 H 0.5059 0.4350 0.6204 0.1281 1.0000 Uiso R . . . . .
H142 H 0.5910 0.3983 0.6204 0.1281 1.0000 Uiso R . . . . .
H143 H 0.5329 0.4139 0.5703 0.1281 1.0000 Uiso R . . . . .
H151 H 0.6665 0.5522 0.6500 0.0973 1.0000 Uiso R . . . . .
H152 H 0.6737 0.4840 0.6699 0.0973 1.0000 Uiso R . . . . .
H153 H 0.5889 0.5213 0.6697 0.0973 1.0000 Uiso R . . . . .
H171 H 1.3148 0.3100 0.4291 0.0639 1.0000 Uiso R . . . . .
H172 H 1.2709 0.3745 0.4327 0.0639 1.0000 Uiso R . . . . .
H173 H 1.2198 0.3198 0.4046 0.0639 1.0000 Uiso R . . . . .
H181 H 1.2705 0.2189 0.4765 0.0678 1.0000 Uiso R . . . . .
H182 H 1.1986 0.2263 0.5095 0.0678 1.0000 Uiso R . . . . .
H183 H 1.1757 0.2288 0.4517 0.0678 1.0000 Uiso R . . . . .
H191 H 1.3533 0.3070 0.5219 0.0662 1.0000 Uiso R . . . . .
H192 H 1.3096 0.3716 0.5252 0.0662 1.0000 Uiso R . . . . .
H193 H 1.2825 0.3154 0.5555 0.0662 1.0000 Uiso R . . . . .
H211 H 0.8228 0.1446 0.5159 0.0556 1.0000 Uiso R . . . . .
H241 H 0.9472 0.0585 0.5410 0.0592 1.0000 Uiso R . . . . .
H251 H 1.0682 -0.0027 0.5702 0.0652 1.0000 Uiso R . . . . .
H261 H 1.1975 0.0445 0.6058 0.0641 1.0000 Uiso R . . . . .
H291 H 1.3358 0.1154 0.6426 0.0600 1.0000 Uiso R . . . . .
H321 H 0.6134 0.2218 0.4789 0.0847 1.0000 Uiso R . . . . .
H322 H 0.6739 0.1747 0.5108 0.0847 1.0000 Uiso R . . . . .
H323 H 0.6925 0.1944 0.4583 0.0847 1.0000 Uiso R . . . . .
H331 H 0.6342 0.2976 0.5488 0.0879 1.0000 Uiso R . . . . .
H332 H 0.7261 0.3177 0.5731 0.0879 1.0000 Uiso R . . . . .
H333 H 0.6946 0.2500 0.5800 0.0879 1.0000 Uiso R . . . . .
H341 H 0.6618 0.3284 0.4640 0.0816 1.0000 Uiso R . . . . .
H342 H 0.7541 0.3504 0.4857 0.0816 1.0000 Uiso R . . . . .
H343 H 0.7406 0.3018 0.4427 0.0816 1.0000 Uiso R . . . . .
H361 H 1.5502 0.1822 0.7038 0.1428 1.0000 Uiso R . . . . .
H362 H 1.4690 0.1411 0.7040 0.1428 1.0000 Uiso R . . . . .
H363 H 1.5008 0.1565 0.6540 0.1428 1.0000 Uiso R . . . . .
H371 H 1.4820 0.2631 0.7521 0.1162 1.0000 Uiso R . . . . .
H372 H 1.4015 0.2206 0.7501 0.1162 1.0000 Uiso R . . . . .
H373 H 1.3916 0.2886 0.7302 0.1162 1.0000 Uiso R . . . . .
H381 H 1.5338 0.2915 0.6710 0.1072 1.0000 Uiso R . . . . .
H382 H 1.4423 0.3169 0.6517 0.1072 1.0000 Uiso R . . . . .
H383 H 1.4833 0.2670 0.6211 0.1072 1.0000 Uiso R . . . . .
H401 H 0.8599 0.3772 0.8992 0.0470 1.0000 Uiso R . . . . .
H431 H 1.0174 0.3936 0.9519 0.0506 1.0000 Uiso R . . . . .
H441 H 1.1580 0.4173 0.9865 0.0572 1.0000 Uiso R . . . . .
H451 H 1.2631 0.4319 0.9344 0.0616 1.0000 Uiso R . . . . .
H481 H 1.3552 0.4657 0.8632 0.0548 1.0000 Uiso R . . . . .
H511 H 0.6406 0.2880 0.8264 0.1389 1.0000 Uiso R . . . . .
H512 H 0.7246 0.2909 0.8649 0.1389 1.0000 Uiso R . . . . .
H513 H 0.7273 0.2665 0.8112 0.1389 1.0000 Uiso R . . . . .
H521 H 0.6188 0.3583 0.7596 0.1524 1.0000 Uiso R . . . . .
H522 H 0.6901 0.4030 0.7467 0.1524 1.0000 Uiso R . . . . .
H523 H 0.7032 0.3311 0.7452 0.1524 1.0000 Uiso R . . . . .
H531 H 0.6181 0.3965 0.8408 0.1548 1.0000 Uiso R . . . . .
H532 H 0.7002 0.3945 0.8807 0.1548 1.0000 Uiso R . . . . .
H533 H 0.6893 0.4468 0.8405 0.1548 1.0000 Uiso R . . . . .
H551 H 1.4208 0.5527 0.7171 0.1484 1.0000 Uiso R . . . . .
H552 H 1.3515 0.5653 0.7510 0.1484 1.0000 Uiso R . . . . .
H553 H 1.3321 0.5195 0.7062 0.1484 1.0000 Uiso R . . . . .
H561 H 1.4938 0.4488 0.7184 0.1162 1.0000 Uiso R . . . . .
H562 H 1.4700 0.3976 0.7545 0.1162 1.0000 Uiso R . . . . .
H563 H 1.4054 0.4152 0.7074 0.1162 1.0000 Uiso R . . . . .
H571 H 1.5254 0.5201 0.7911 0.1030 1.0000 Uiso R . . . . .
H572 H 1.4564 0.5321 0.8253 0.1030 1.0000 Uiso R . . . . .
H573 H 1.4997 0.4669 0.8249 0.1030 1.0000 Uiso R . . . . .
H581 H 1.1663 0.2918 0.7198 0.0467 1.0000 Uiso R . . . . .
H591 H 1.2027 0.1879 0.7205 0.0500 1.0000 Uiso R . . . . .
H611 H 1.0577 0.1627 0.8307 0.0445 1.0000 Uiso R . . . . .
H621 H 1.0233 0.2666 0.8241 0.0432 1.0000 Uiso R . . . . .
H631 H 1.2122 0.0291 0.7478 0.0736 1.0000 Uiso R . . . . .
H632 H 1.2590 0.0927 0.7459 0.0736 1.0000 Uiso R . . . . .
H633 H 1.1758 0.0791 0.7087 0.0736 1.0000 Uiso R . . . . .
H641 H 1.1427 0.0162 0.8076 0.0601 1.0000 Uiso R . . . . .
H642 H 1.1424 0.0706 0.8454 0.0601 1.0000 Uiso R . . . . .
H643 H 1.0611 0.0574 0.8065 0.0601 1.0000 Uiso R . . . . .
H651 H 1.1257 0.5065 0.7152 0.0435 1.0000 Uiso R . . . . .
H661 H 1.1522 0.6114 0.7232 0.0476 1.0000 Uiso R . . . . .
H681 H 1.0089 0.6130 0.8358 0.0451 1.0000 Uiso R . . . . .
H691 H 0.9868 0.5080 0.8233 0.0427 1.0000 Uiso R . . . . .
H701 H 1.1634 0.7633 0.7699 0.0651 1.0000 Uiso R . . . . .
H702 H 1.2139 0.7018 0.7650 0.0651 1.0000 Uiso R . . . . .
H703 H 1.1350 0.7185 0.7254 0.0651 1.0000 Uiso R . . . . .
H711 H 1.0887 0.7645 0.8285 0.0614 1.0000 Uiso R . . . . .
H712 H 1.0922 0.7037 0.8599 0.0614 1.0000 Uiso R . . . . .
H713 H 1.0094 0.7205 0.8233 0.0614 1.0000 Uiso R . . . . .
H741 H 1.0085 0.2657 0.4191 0.0770 1.0000 Uiso R . . . . .
H742 H 0.9463 0.2757 0.4577 0.0770 1.0000 Uiso R . . . . .
H743 H 0.9284 0.2229 0.4182 0.0770 1.0000 Uiso R . . . . .
H761 H 1.4229 0.3281 1.0573 0.0819 0.613(5) Uiso R . P 1 2 .
H762 H 1.5114 0.3151 1.0406 0.0819 0.613(5) Uiso R . P 1 2 .
H763 H 1.4307 0.2775 1.0172 0.0819 0.613(5) Uiso R . P 1 2 .
H781 H 0.7675 0.1338 0.6315 0.1112 1.0000 Uiso R . . . . .
H782 H 0.7663 0.0637 0.6461 0.1112 1.0000 Uiso R . . . . .
H783 H 0.7899 0.0830 0.5947 0.1112 1.0000 Uiso R . . . . .
H801 H 1.4268 0.0136 0.5437 0.1943 1.0000 Uiso R . . . . .
H802 H 1.4155 -0.0444 0.5766 0.1943 1.0000 Uiso R . . . . .
H803 H 1.4297 -0.0532 0.5216 0.1943 1.0000 Uiso R . . . . .
H821 H 1.3329 0.2586 0.8100 0.0655 0.387(5) Uiso R . P 1 3 .
H822 H 1.2975 0.2500 0.8600 0.0655 0.387(5) Uiso R . P 1 3 .
H823 H 1.2805 0.3118 0.8301 0.0655 0.387(5) Uiso R . P 1 3 .
H824 H 1.3654 0.3076 0.8346 0.0655 0.213(7) Uiso R . P 1 4 .
H825 H 1.3099 0.2818 0.8727 0.0655 0.213(7) Uiso R . P 1 4 .
H826 H 1.2700 0.2895 0.8170 0.0655 0.213(7) Uiso R . P 1 4 .
H8211 H 1.3611 0.2848 0.8169 0.0986 0.401(7) Uiso R . P 1 1 .
H8212 H 1.3567 0.3278 0.8625 0.0986 0.401(7) Uiso R . P 1 1 .
H8213 H 1.3052 0.2657 0.8569 0.0986 0.401(7) Uiso R . P 1 1 .
H8231 H 1.4294 0.1362 0.7927 0.2092 0.387(5) Uiso R . P 1 5 .
H8232 H 1.4218 0.1078 0.8445 0.2092 0.387(5) Uiso R . P 1 5 .
H8233 H 1.4008 0.1779 0.8340 0.2092 0.387(5) Uiso R . P 1 5 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Fe1 . N2 . 90.39(11) yes
O1 . Fe1 . N3 . 139.96(11) yes
N2 . Fe1 . N3 . 71.63(12) yes
O1 . Fe1 . N4 . 110.08(12) yes
N2 . Fe1 . N4 . 144.24(12) yes
N3 . Fe1 . N4 . 74.04(12) yes
O1 . Fe1 . N6 . 100.69(12) yes
N2 . Fe1 . N6 . 113.36(14) yes
N3 . Fe1 . N6 . 119.20(12) yes
N4 . Fe1 . N6 . 91.94(13) yes
O2 . Fe2 . N5 . 97.32(11) yes
O2 . Fe2 . N7 . 104.23(12) yes
N5 . Fe2 . N7 . 90.16(12) yes
O2 . Fe2 . N8 . 137.92(11) yes
N5 . Fe2 . N8 . 124.34(12) yes
N7 . Fe2 . N8 . 72.98(14) yes
O2 . Fe2 . N9 . 95.72(12) yes
N5 . Fe2 . N9 . 114.79(13) yes
N7 . Fe2 . N9 . 145.81(13) yes
N8 . Fe2 . N9 . 73.60(14) yes
O3 . Fe3 . N12 . 115.88(12) yes
O3 . Fe3 . N13 . 168.36(13) yes
N12 . Fe3 . N13 . 74.39(13) yes
O3 . Fe3 . N14 . 97.71(12) yes
N12 . Fe3 . N14 . 146.20(12) yes
N13 . Fe3 . N14 . 71.81(12) yes
O3 . Fe3 . N16 . 92.77(11) yes
N12 . Fe3 . N16 . 94.97(12) yes
N13 . Fe3 . N16 . 91.68(12) yes
N14 . Fe3 . N16 . 86.65(12) yes
O3 . Fe3 . N18 . 87.98(11) yes
N12 . Fe3 . N18 . 92.81(12) yes
N13 . Fe3 . N18 . 85.96(11) yes
N14 . Fe3 . N18 . 84.31(12) yes
N16 . Fe3 . N18 . 170.94(13) yes
Fe1 . O1 . C72 . 128.9(2) yes
Fe2 . O2 . C72 . 140.1(3) yes
Fe3 . O3 . C72 . 150.9(3) yes
H3 . O4 . H4 . 102(5) no
H5 . O5 . H6 . 108(5) no
N2 . N1 . C1 . 112.4(3) yes
N2 . N1 . H1 . 116(3) no
C1 . N1 . H1 . 132(3) no
Fe1 . N2 . N1 . 137.1(3) yes
Fe1 . N2 . C3 . 116.4(3) yes
N1 . N2 . C3 . 104.9(3) yes
Fe1 . N3 . C4 . 121.0(2) yes
Fe1 . N3 . C8 . 118.7(3) yes
C4 . N3 . C8 . 120.2(3) yes
Fe1 . N4 . N5 . 134.6(2) yes
Fe1 . N4 . C9 . 117.0(3) yes
N5 . N4 . C9 . 108.3(3) yes
Fe2 . N5 . N4 . 108.8(2) yes
Fe2 . N5 . C11 . 143.0(3) yes
N4 . N5 . C11 . 108.0(3) yes
Fe1 . N6 . N7 . 107.1(2) yes
Fe1 . N6 . C20 . 144.3(3) yes
N7 . N6 . C20 . 108.6(3) yes
Fe2 . N7 . N6 . 135.6(2) yes
Fe2 . N7 . C22 . 117.1(3) yes
N6 . N7 . C22 . 107.3(4) yes
Fe2 . N8 . C23 . 119.6(3) yes
Fe2 . N8 . C27 . 118.6(3) yes
C23 . N8 . C27 . 121.8(4) yes
Fe2 . N9 . N10 . 134.9(3) yes
Fe2 . N9 . C28 . 117.3(3) yes
N10 . N9 . C28 . 107.7(4) yes
N9 . N10 . C30 . 108.8(4) yes
N12 . N11 . C39 . 107.4(3) yes
Fe3 . N12 . N11 . 135.1(2) yes
Fe3 . N12 . C41 . 116.2(3) yes
N11 . N12 . C41 . 108.7(3) yes
Fe3 . N13 . C42 . 117.7(3) yes
Fe3 . N13 . C46 . 121.0(3) yes
C42 . N13 . C46 . 121.1(3) yes
Fe3 . N14 . N15 . 135.7(3) yes
Fe3 . N14 . C47 . 114.8(3) yes
N15 . N14 . C47 . 104.6(3) yes
N14 . N15 . C49 . 112.4(3) yes
N14 . N15 . H2 . 121(3) no
C49 . N15 . H2 . 126(3) no
Fe3 . N16 . C58 . 121.5(3) yes
Fe3 . N16 . C62 . 123.2(3) yes
C58 . N16 . C62 . 115.2(3) yes
C60 . N17 . C63 . 120.6(4) yes
C60 . N17 . C64 . 121.2(3) yes
C63 . N17 . C64 . 118.2(3) yes
Fe3 . N18 . C65 . 119.9(2) yes
Fe3 . N18 . C69 . 124.2(3) yes
C65 . N18 . C69 . 114.7(3) yes
C67 . N19 . C70 . 121.3(3) yes
C67 . N19 . C71 . 121.0(3) yes
C70 . N19 . C71 . 117.5(3) yes
N1 . C1 . C2 . 105.9(4) yes
N1 . C1 . C12 . 121.6(4) yes
C2 . C1 . C12 . 132.5(4) yes
C1 . C2 . C3 . 106.4(4) yes
C1 . C2 . H21 . 126.5 no
C3 . C2 . H21 . 127.1 no
C2 . C3 . N2 . 110.4(4) yes
C2 . C3 . C4 . 133.8(4) yes
N2 . C3 . C4 . 115.8(4) yes
C3 . C4 . N3 . 113.0(3) yes
C3 . C4 . C5 . 125.5(4) yes
N3 . C4 . C5 . 121.5(4) yes
C4 . C5 . C6 . 118.1(4) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 121.2 no
C5 . C6 . C7 . 120.4(4) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 118.8(4) yes
C6 . C7 . H71 . 121.0 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . N3 . 120.9(4) yes
C7 . C8 . C9 . 125.5(4) yes
N3 . C8 . C9 . 113.6(3) yes
C8 . C9 . N4 . 116.6(3) yes
C8 . C9 . C10 . 133.8(3) yes
N4 . C9 . C10 . 109.5(4) yes
C9 . C10 . C11 . 105.3(3) yes
C9 . C10 . H101 . 127.4 no
C11 . C10 . H101 . 127.3 no
C10 . C11 . N5 . 108.8(4) yes
C10 . C11 . C16 . 128.3(3) yes
N5 . C11 . C16 . 123.0(3) yes
C1 . C12 . C13 . 109.7(4) yes
C1 . C12 . C14 . 109.2(5) yes
C13 . C12 . C14 . 109.6(5) yes
C1 . C12 . C15 . 109.6(4) yes
C13 . C12 . C15 . 107.6(5) yes
C14 . C12 . C15 . 111.0(5) yes
C12 . C13 . H131 . 110.6 no
C12 . C13 . H132 . 108.3 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 110.1 no
C12 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 109.3 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 110.3 no
C12 . C15 . H152 . 109.0 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 109.1 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 109.2(4) yes
C11 . C16 . C18 . 109.6(4) yes
C17 . C16 . C18 . 108.6(4) yes
C11 . C16 . C19 . 110.3(3) yes
C17 . C16 . C19 . 109.0(4) yes
C18 . C16 . C19 . 110.1(4) yes
C16 . C17 . H171 . 109.5 no
C16 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 109.6 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 109.5 no
C16 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 109.7 no
C16 . C19 . H192 . 109.1 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 109.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N6 . C20 . C21 . 108.2(4) yes
N6 . C20 . C31 . 122.7(4) yes
C21 . C20 . C31 . 129.0(4) yes
C20 . C21 . C22 . 106.1(4) yes
C20 . C21 . H211 . 127.4 no
C22 . C21 . H211 . 126.6 no
C21 . C22 . N7 . 109.8(4) yes
C21 . C22 . C23 . 134.0(4) yes
N7 . C22 . C23 . 116.1(4) yes
C22 . C23 . N8 . 114.1(4) yes
C22 . C23 . C24 . 125.0(5) yes
N8 . C23 . C24 . 120.8(5) yes
C23 . C24 . C25 . 117.3(5) yes
C23 . C24 . H241 . 120.9 no
C25 . C24 . H241 . 121.8 no
C24 . C25 . C26 . 121.3(4) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 118.7(5) yes
C25 . C26 . H261 . 120.9 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . N8 . 120.1(5) yes
C26 . C27 . C28 . 125.8(5) yes
N8 . C27 . C28 . 114.1(4) yes
C27 . C28 . N9 . 116.2(4) yes
C27 . C28 . C29 . 134.3(4) yes
N9 . C28 . C29 . 109.5(4) yes
C28 . C29 . C30 . 105.3(4) yes
C28 . C29 . H291 . 127.4 no
C30 . C29 . H291 . 127.3 no
C29 . C30 . N10 . 108.8(4) yes
C29 . C30 . C35 . 131.6(4) yes
N10 . C30 . C35 . 119.4(4) yes
C20 . C31 . C32 . 110.1(4) yes
C20 . C31 . C33 . 110.4(4) yes
C32 . C31 . C33 . 107.8(4) yes
C20 . C31 . C34 . 111.0(4) yes
C32 . C31 . C34 . 107.2(4) yes
C33 . C31 . C34 . 110.2(5) yes
C31 . C32 . H321 . 109.8 no
C31 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.0 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 110.1 no
C31 . C33 . H332 . 109.9 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 108.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 109.5 no
C31 . C34 . H342 . 109.1 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.8 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C30 . C35 . C36 . 110.6(5) yes
C30 . C35 . C37 . 108.3(5) yes
C36 . C35 . C37 . 109.6(6) yes
C30 . C35 . C38 . 109.6(5) yes
C36 . C35 . C38 . 110.2(6) yes
C37 . C35 . C38 . 108.4(5) yes
C35 . C36 . H361 . 110.2 no
C35 . C36 . H362 . 108.1 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 110.1 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 110.7 no
C35 . C37 . H372 . 108.2 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 110.4 no
C35 . C38 . H382 . 109.2 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 108.8 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
N11 . C39 . C40 . 109.6(4) yes
N11 . C39 . C50 . 121.5(4) yes
C40 . C39 . C50 . 128.9(4) yes
C39 . C40 . C41 . 105.0(3) yes
C39 . C40 . H401 . 127.7 no
C41 . C40 . H401 . 127.3 no
C40 . C41 . N12 . 109.3(4) yes
C40 . C41 . C42 . 133.0(4) yes
N12 . C41 . C42 . 117.6(3) yes
C41 . C42 . N13 . 114.0(3) yes
C41 . C42 . C43 . 126.2(4) yes
N13 . C42 . C43 . 119.7(4) yes
C42 . C43 . C44 . 119.4(4) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 120.7 no
C43 . C44 . C45 . 120.4(4) yes
C43 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 120.1 no
C44 . C45 . C46 . 117.9(5) yes
C44 . C45 . H451 . 121.3 no
C46 . C45 . H451 . 120.8 no
C45 . C46 . N13 . 121.5(4) yes
C45 . C46 . C47 . 124.8(4) yes
N13 . C46 . C47 . 113.6(3) yes
C46 . C47 . N14 . 116.6(4) yes
C46 . C47 . C48 . 132.7(4) yes
N14 . C47 . C48 . 110.6(4) yes
C47 . C48 . C49 . 106.3(4) yes
C47 . C48 . H481 . 126.6 no
C49 . C48 . H481 . 127.1 no
C48 . C49 . N15 . 106.1(4) yes
C48 . C49 . C54 . 132.0(4) yes
N15 . C49 . C54 . 121.8(4) yes
C39 . C50 . C51 . 107.5(4) yes
C39 . C50 . C52 . 113.8(4) yes
C51 . C50 . C52 . 101.6(6) yes
C39 . C50 . C53 . 112.4(5) yes
C51 . C50 . C53 . 105.0(6) yes
C52 . C50 . C53 . 115.1(6) yes
C50 . C51 . H511 . 110.5 no
C50 . C51 . H512 . 108.0 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 109.9 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H521 . 109.9 no
C50 . C52 . H522 . 110.1 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 108.5 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C50 . C53 . H531 . 108.7 no
C50 . C53 . H532 . 109.5 no
H531 . C53 . H532 . 109.5 no
C50 . C53 . H533 . 110.2 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C49 . C54 . C55 . 108.6(4) yes
C49 . C54 . C56 . 109.7(4) yes
C55 . C54 . C56 . 111.0(6) yes
C49 . C54 . C57 . 109.3(5) yes
C55 . C54 . C57 . 110.1(5) yes
C56 . C54 . C57 . 108.2(5) yes
C54 . C55 . H551 . 109.5 no
C54 . C55 . H552 . 110.8 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 108.1 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C54 . C56 . H561 . 109.7 no
C54 . C56 . H562 . 108.5 no
H561 . C56 . H562 . 109.5 no
C54 . C56 . H563 . 110.2 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C54 . C57 . H571 . 109.9 no
C54 . C57 . H572 . 109.9 no
H571 . C57 . H572 . 109.5 no
C54 . C57 . H573 . 108.5 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
N16 . C58 . C59 . 124.7(4) yes
N16 . C58 . H581 . 117.6 no
C59 . C58 . H581 . 117.7 no
C58 . C59 . C60 . 120.0(4) yes
C58 . C59 . H591 . 120.4 no
C60 . C59 . H591 . 119.5 no
C59 . C60 . N17 . 122.4(4) yes
C59 . C60 . C61 . 115.2(4) yes
N17 . C60 . C61 . 122.5(4) yes
C60 . C61 . C62 . 119.9(4) yes
C60 . C61 . H611 . 119.6 no
C62 . C61 . H611 . 120.4 no
C61 . C62 . N16 . 124.9(4) yes
C61 . C62 . H621 . 117.8 no
N16 . C62 . H621 . 117.3 no
N17 . C63 . H631 . 109.9 no
N17 . C63 . H632 . 108.8 no
H631 . C63 . H632 . 109.5 no
N17 . C63 . H633 . 109.8 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
N17 . C64 . H641 . 109.0 no
N17 . C64 . H642 . 110.0 no
H641 . C64 . H642 . 109.5 no
N17 . C64 . H643 . 109.5 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
N18 . C65 . C66 . 125.1(4) yes
N18 . C65 . H651 . 117.4 no
C66 . C65 . H651 . 117.5 no
C65 . C66 . C67 . 119.7(4) yes
C65 . C66 . H661 . 120.5 no
C67 . C66 . H661 . 119.8 no
C66 . C67 . N19 . 121.9(4) yes
C66 . C67 . C68 . 115.2(4) yes
N19 . C67 . C68 . 122.9(4) yes
C67 . C68 . C69 . 120.3(4) yes
C67 . C68 . H681 . 119.4 no
C69 . C68 . H681 . 120.3 no
C68 . C69 . N18 . 124.9(4) yes
C68 . C69 . H691 . 117.7 no
N18 . C69 . H691 . 117.4 no
N19 . C70 . H701 . 109.7 no
N19 . C70 . H702 . 109.1 no
H701 . C70 . H702 . 109.5 no
N19 . C70 . H703 . 109.5 no
H701 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 109.5 no
N19 . C71 . H711 . 110.0 no
N19 . C71 . H712 . 109.3 no
H711 . C71 . H712 . 109.5 no
N19 . C71 . H713 . 109.1 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 109.5 no
O1 . C72 . O2 . 120.8(3) yes
O1 . C72 . O3 . 118.9(4) yes
O2 . C72 . O3 . 120.3(4) yes
N20 . C73 . C74 . 168.10(5) yes
C73 . C74 . H741 . 109.2 no
C73 . C74 . H742 . 109.7 no
H741 . C74 . H742 . 109.5 no
C73 . C74 . H743 . 109.6 no
H741 . C74 . H743 . 109.5 no
H742 . C74 . H743 . 109.5 no
N21 . C75 . C76 . 168.06(5) yes
C75 . C76 . H761 . 111.1 no
C75 . C76 . H762 . 108.9 no
H761 . C76 . H762 . 109.5 no
C75 . C76 . H763 . 108.5 no
H761 . C76 . H763 . 109.5 no
H762 . C76 . H763 . 109.5 no
N22 . C77 . C78 . 168.10(5) yes
C77 . C78 . H781 . 108.7 no
C77 . C78 . H782 . 109.6 no
H781 . C78 . H782 . 109.5 no
C77 . C78 . H783 . 110.0 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.5 no
N23 . C79 . C80 . 168.08(5) yes
C79 . C80 . H801 . 110.5 no
C79 . C80 . H802 . 109.0 no
H801 . C80 . H802 . 109.5 no
C79 . C80 . H803 . 108.9 no
H801 . C80 . H803 . 109.5 no
H802 . C80 . H803 . 109.5 no
N24 . C81 . C82 . 168.06(5) yes
C81 . C82 . H821 . 108.2 no
C81 . C82 . H822 . 107.5 no
H821 . C82 . H822 . 109.5 no
C81 . C82 . H823 . 112.6 no
H821 . C82 . H823 . 109.5 no
H822 . C82 . H823 . 109.5 no
C812 . C82 . H824 . 112.3 no
C812 . C82 . H825 . 108.6 no
H824 . C82 . H825 . 109.5 no
C812 . C82 . H826 . 107.4 no
H824 . C82 . H826 . 109.5 no
H825 . C82 . H826 . 109.5 no
N241 . C811 . C821 . 168.06(5) yes
C82 . C812 . N242 . 168.06(5) yes
N243 . C813 . C823 . 168.06(5) yes
C811 . C821 . H8211 . 107.0 no
C811 . C821 . H8212 . 110.2 no
H8211 . C821 . H8212 . 109.5 no
C811 . C821 . H8213 . 111.2 no
H8211 . C821 . H8213 . 109.5 no
H8212 . C821 . H8213 . 109.5 no
C813 . C823 . H8231 . 110.5 no
C813 . C823 . H8232 . 108.2 no
H8231 . C823 . H8232 . 109.5 no
C813 . C823 . H8233 . 109.7 no
H8231 . C823 . H8233 . 109.5 no
H8232 . C823 . H8233 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . O1 . 1.985(3) yes
Fe1 . N2 . 2.239(4) yes
Fe1 . N3 . 2.162(3) yes
Fe1 . N4 . 2.159(3) yes
Fe1 . N6 . 2.101(3) yes
Fe2 . O2 . 1.992(3) yes
Fe2 . N5 . 2.093(3) yes
Fe2 . N7 . 2.202(4) yes
Fe2 . N8 . 2.182(3) yes
Fe2 . N9 . 2.158(4) yes
Fe3 . O3 . 2.022(3) yes
Fe3 . N12 . 2.160(3) yes
Fe3 . N13 . 2.185(3) yes
Fe3 . N14 . 2.277(4) yes
Fe3 . N16 . 2.216(3) yes
Fe3 . N18 . 2.219(3) yes
O1 . C72 . 1.294(5) yes
O2 . C72 . 1.285(5) yes
O3 . C72 . 1.262(4) yes
O4 . H3 . 0.819(10) no
O4 . H4 . 0.818(10) no
O5 . H5 . 0.822(10) no
O5 . H6 . 0.827(10) no
N1 . N2 . 1.357(5) yes
N1 . C1 . 1.351(6) yes
N1 . H1 . 0.872(10) no
N2 . C3 . 1.341(5) yes
N3 . C4 . 1.344(5) yes
N3 . C8 . 1.342(5) yes
N4 . N5 . 1.360(5) yes
N4 . C9 . 1.347(5) yes
N5 . C11 . 1.363(5) yes
N6 . N7 . 1.359(5) yes
N6 . C20 . 1.365(5) yes
N7 . C22 . 1.350(5) yes
N8 . C23 . 1.335(6) yes
N8 . C27 . 1.341(6) yes
N9 . N10 . 1.356(5) yes
N9 . C28 . 1.363(5) yes
N10 . C30 . 1.349(6) yes
N11 . N12 . 1.356(5) yes
N11 . C39 . 1.361(5) yes
N12 . C41 . 1.355(5) yes
N13 . C42 . 1.345(5) yes
N13 . C46 . 1.330(5) yes
N14 . N15 . 1.355(5) yes
N14 . C47 . 1.344(5) yes
N15 . C49 . 1.361(5) yes
N15 . H2 . 0.871(10) no
N16 . C58 . 1.339(5) yes
N16 . C62 . 1.344(5) yes
N17 . C60 . 1.362(5) yes
N17 . C63 . 1.445(5) yes
N17 . C64 . 1.450(5) yes
N18 . C65 . 1.351(5) yes
N18 . C69 . 1.343(5) yes
N19 . C67 . 1.352(5) yes
N19 . C70 . 1.453(5) yes
N19 . C71 . 1.453(5) yes
N20 . C73 . 1.129(4) yes
N21 . C75 . 1.122(5) yes
N22 . C77 . 1.122(4) yes
N23 . C79 . 1.106(4) yes
N24 . C81 . 1.120(5) yes
N241 . C811 . 1.128(5) yes
N242 . C812 . 1.123(5) yes
N243 . C813 . 1.120(5) yes
C1 . C2 . 1.376(6) yes
C1 . C12 . 1.515(6) yes
C2 . C3 . 1.393(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.466(5) yes
C4 . C5 . 1.389(5) yes
C5 . C6 . 1.389(6) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.368(6) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.397(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.460(6) yes
C9 . C10 . 1.385(6) yes
C10 . C11 . 1.390(6) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.511(6) yes
C12 . C13 . 1.521(8) yes
C12 . C14 . 1.509(8) yes
C12 . C15 . 1.534(7) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.535(6) yes
C16 . C18 . 1.532(6) yes
C16 . C19 . 1.531(6) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.376(6) yes
C20 . C31 . 1.501(7) yes
C21 . C22 . 1.374(6) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.468(6) yes
C23 . C24 . 1.410(6) yes
C24 . C25 . 1.380(7) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.380(7) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.394(6) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.451(6) yes
C28 . C29 . 1.376(7) yes
C29 . C30 . 1.398(7) yes
C29 . H291 . 0.950 no
C30 . C35 . 1.517(7) yes
C31 . C32 . 1.545(6) yes
C31 . C33 . 1.526(7) yes
C31 . C34 . 1.540(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.501(8) yes
C35 . C37 . 1.533(8) yes
C35 . C38 . 1.533(8) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.389(6) yes
C39 . C50 . 1.502(7) yes
C40 . C41 . 1.382(6) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.451(6) yes
C42 . C43 . 1.402(5) yes
C43 . C44 . 1.365(7) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.383(7) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.394(6) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.472(6) yes
C47 . C48 . 1.400(6) yes
C48 . C49 . 1.363(6) yes
C48 . H481 . 0.950 no
C49 . C54 . 1.503(7) yes
C50 . C51 . 1.573(10) yes
C50 . C52 . 1.465(8) yes
C50 . C53 . 1.446(8) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . C55 . 1.497(8) yes
C54 . C56 . 1.528(7) yes
C54 . C57 . 1.515(8) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . C59 . 1.371(6) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.408(6) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.413(6) yes
C61 . C62 . 1.362(6) yes
C61 . H611 . 0.950 no
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C65 . C66 . 1.366(5) yes
C65 . H651 . 0.950 no
C66 . C67 . 1.414(5) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.407(6) yes
C68 . C69 . 1.366(5) yes
C68 . H681 . 0.950 no
C69 . H691 . 0.950 no
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C70 . H703 . 0.950 no
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C71 . H713 . 0.950 no
C73 . C74 . 1.425(4) yes
C74 . H741 . 0.950 no
C74 . H742 . 0.950 no
C74 . H743 . 0.950 no
C75 . C76 . 1.434(5) yes
C76 . H761 . 0.950 no
C76 . H762 . 0.950 no
C76 . H763 . 0.950 no
C77 . C78 . 1.436(4) yes
C78 . H781 . 0.950 no
C78 . H782 . 0.950 no
C78 . H783 . 0.950 no
C79 . C80 . 1.435(4) yes
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C80 . H803 . 0.950 no
C81 . C82 . 1.436(5) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.950 no
C82 . H823 . 0.950 no
C82 . C812 . 1.435(5) yes
C82 . H824 . 0.950 no
C82 . H825 . 0.950 no
C82 . H826 . 0.950 no
C811 . C821 . 1.436(5) yes
C813 . C823 . 1.429(5) yes
C821 . H8211 . 0.950 no
C821 . H8212 . 0.950 no
C821 . H8213 . 0.950 no
C823 . H8231 . 0.950 no
C823 . H8232 . 0.950 no
C823 . H8233 . 0.950 no
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
N2 Fe1 O1 C72 -155.2(3) . . . . no
N3 Fe1 O1 C72 -94.0(3) . . . . no
N4 Fe1 O1 C72 -5.1(3) . . . . no
N6 Fe1 O1 C72 91.0(3) . . . . no
O1 Fe1 N2 N1 -40.3(4) . . . . no
O1 Fe1 N2 C3 156.8(3) . . . . no
N3 Fe1 N2 N1 176.1(4) . . . . no
N3 Fe1 N2 C3 13.3(3) . . . . no
N4 Fe1 N2 N1 -167.0(3) . . . . no
N4 Fe1 N2 C3 30.2(4) . . . . no
N6 Fe1 N2 N1 61.5(4) . . . . no
N6 Fe1 N2 C3 -101.3(3) . . . . no
O1 Fe1 N3 C4 -78.3(3) . . . . no
O1 Fe1 N3 C8 103.7(3) . . . . no
N2 Fe1 N3 C4 -10.9(3) . . . . no
N2 Fe1 N3 C8 171.1(3) . . . . no
N4 Fe1 N3 C4 179.3(3) . . . . no
N4 Fe1 N3 C8 1.3(3) . . . . no
N6 Fe1 N3 C4 96.1(3) . . . . no
N6 Fe1 N3 C8 -81.9(3) . . . . no
O1 Fe1 N4 N5 45.2(3) . . . . no
O1 Fe1 N4 C9 -138.1(3) . . . . no
N2 Fe1 N4 N5 166.6(3) . . . . no
N2 Fe1 N4 C9 -16.8(4) . . . . no
N3 Fe1 N4 N5 -176.7(3) . . . . no
N3 Fe1 N4 C9 -0.1(3) . . . . no
N6 Fe1 N4 N5 -56.9(3) . . . . no
N6 Fe1 N4 C9 119.8(3) . . . . no
O1 Fe1 N6 N7 -65.4(2) . . . . no
O1 Fe1 N6 C20 117.6(4) . . . . no
N2 Fe1 N6 N7 -160.5(2) . . . . no
N2 Fe1 N6 C20 22.4(5) . . . . no
N3 Fe1 N6 N7 118.3(2) . . . . no
N3 Fe1 N6 C20 -58.8(5) . . . . no
N4 Fe1 N6 N7 45.5(2) . . . . no
N4 Fe1 N6 C20 -131.6(4) . . . . no
N5 Fe2 O2 C72 88.5(4) . . . . no
N7 Fe2 O2 C72 -3.5(4) . . . . no
N8 Fe2 O2 C72 -83.7(4) . . . . no
N9 Fe2 O2 C72 -155.6(4) . . . . no
O2 Fe2 N5 N4 -58.0(2) . . . . no
O2 Fe2 N5 C11 127.5(4) . . . . no
N7 Fe2 N5 N4 46.4(2) . . . . no
N7 Fe2 N5 C11 -128.1(4) . . . . no
N8 Fe2 N5 N4 115.7(2) . . . . no
N8 Fe2 N5 C11 -58.8(5) . . . . no
N9 Fe2 N5 N4 -157.8(2) . . . . no
N9 Fe2 N5 C11 27.8(5) . . . . no
O2 Fe2 N7 N6 39.6(3) . . . . no
O2 Fe2 N7 C22 -139.8(3) . . . . no
N5 Fe2 N7 N6 -58.0(3) . . . . no
N5 Fe2 N7 C22 122.7(3) . . . . no
N8 Fe2 N7 N6 175.9(3) . . . . no
N8 Fe2 N7 C22 -3.5(3) . . . . no
N9 Fe2 N7 N6 163.4(3) . . . . no
N9 Fe2 N7 C22 -16.0(4) . . . . no
O2 Fe2 N8 C23 95.4(3) . . . . no
O2 Fe2 N8 C27 -83.0(4) . . . . no
N5 Fe2 N8 C23 -75.3(4) . . . . no
N5 Fe2 N8 C27 106.4(3) . . . . no
N7 Fe2 N8 C23 2.8(3) . . . . no
N7 Fe2 N8 C27 -175.5(3) . . . . no
N9 Fe2 N8 C23 175.6(3) . . . . no
N9 Fe2 N8 C27 -2.8(3) . . . . no
O2 Fe2 N9 N10 -41.7(4) . . . . no
O2 Fe2 N9 C28 142.6(3) . . . . no
N5 Fe2 N9 N10 59.1(4) . . . . no
N5 Fe2 N9 C28 -116.6(3) . . . . no
N7 Fe2 N9 N10 -167.6(3) . . . . no
N7 Fe2 N9 C28 16.6(4) . . . . no
N8 Fe2 N9 N10 179.9(4) . . . . no
N8 Fe2 N9 C28 4.2(3) . . . . no
N12 Fe3 O3 C72 -70.8(6) . . . . no
N14 Fe3 O3 C72 113.1(6) . . . . no
N16 Fe3 O3 C72 26.1(6) . . . . no
N18 Fe3 O3 C72 -162.9(6) . . . . no
O3 Fe3 N12 N11 3.5(4) . . . . no
O3 Fe3 N12 C41 -176.6(2) . . . . no
N13 Fe3 N12 N11 177.6(4) . . . . no
N13 Fe3 N12 C41 -2.5(2) . . . . no
N14 Fe3 N12 N11 176.5(3) . . . . no
N14 Fe3 N12 C41 -3.6(4) . . . . no
N16 Fe3 N12 N11 -92.1(3) . . . . no
N16 Fe3 N12 C41 87.9(3) . . . . no
N18 Fe3 N12 N11 92.6(3) . . . . no
N18 Fe3 N12 C41 -87.5(3) . . . . no
N12 Fe3 N13 C42 2.3(3) . . . . no
N12 Fe3 N13 C46 -172.9(3) . . . . no
N14 Fe3 N13 C42 -178.3(3) . . . . no
N14 Fe3 N13 C46 6.5(3) . . . . no
N16 Fe3 N13 C42 -92.4(3) . . . . no
N16 Fe3 N13 C46 92.4(3) . . . . no
N18 Fe3 N13 C42 96.3(3) . . . . no
N18 Fe3 N13 C46 -78.8(3) . . . . no
O3 Fe3 N14 N15 12.1(4) . . . . no
O3 Fe3 N14 C47 162.6(3) . . . . no
N12 Fe3 N14 N15 -161.7(3) . . . . no
N12 Fe3 N14 C47 -11.1(4) . . . . no
N13 Fe3 N14 N15 -162.7(4) . . . . no
N13 Fe3 N14 C47 -12.2(3) . . . . no
N16 Fe3 N14 N15 104.4(4) . . . . no
N16 Fe3 N14 C47 -105.1(3) . . . . no
N18 Fe3 N14 N15 -75.1(4) . . . . no
N18 Fe3 N14 C47 75.4(3) . . . . no
O3 Fe3 N16 C58 43.5(3) . . . . no
O3 Fe3 N16 C62 -141.2(3) . . . . no
N12 Fe3 N16 C58 159.8(3) . . . . no
N12 Fe3 N16 C62 -24.9(3) . . . . no
N13 Fe3 N16 C58 -125.7(3) . . . . no
N13 Fe3 N16 C62 49.6(3) . . . . no
N14 Fe3 N16 C58 -54.0(3) . . . . no
N14 Fe3 N16 C62 121.3(3) . . . . no
O3 Fe3 N18 C65 -45.9(3) . . . . no
O3 Fe3 N18 C69 147.2(3) . . . . no
N12 Fe3 N18 C65 -161.8(3) . . . . no
N12 Fe3 N18 C69 31.4(3) . . . . no
N13 Fe3 N18 C65 124.1(3) . . . . no
N13 Fe3 N18 C69 -42.8(3) . . . . no
N14 Fe3 N18 C65 52.0(3) . . . . no
N14 Fe3 N18 C69 -114.9(3) . . . . no
Fe1 O1 C72 O2 -26.7(5) . . . . no
Fe1 O1 C72 O3 151.9(3) . . . . no
Fe2 O2 C72 O1 -21.4(6) . . . . no
Fe2 O2 C72 O3 160.1(3) . . . . no
Fe3 O3 C72 O1 99.9(6) . . . . no
Fe3 O3 C72 O2 -81.6(7) . . . . no
C1 N1 N2 Fe1 -163.5(3) . . . . no
C1 N1 N2 C3 0.7(4) . . . . no
N2 N1 C1 C2 -0.2(5) . . . . no
N2 N1 C1 C12 179.5(4) . . . . no
Fe1 N2 C3 C2 167.2(3) . . . . no
Fe1 N2 C3 C4 -14.4(4) . . . . no
N1 N2 C3 C2 -0.9(4) . . . . no
N1 N2 C3 C4 177.6(3) . . . . no
Fe1 N3 C4 C3 7.2(4) . . . . no
Fe1 N3 C4 C5 -174.2(3) . . . . no
C8 N3 C4 C3 -174.8(3) . . . . no
C8 N3 C4 C5 3.8(6) . . . . no
Fe1 N3 C8 C7 175.8(3) . . . . no
Fe1 N3 C8 C9 -2.2(4) . . . . no
C4 N3 C8 C7 -2.2(6) . . . . no
C4 N3 C8 C9 179.8(3) . . . . no
Fe1 N4 N5 Fe2 0.4(4) . . . . no
Fe1 N4 N5 C11 176.9(3) . . . . no
C9 N4 N5 Fe2 -176.5(2) . . . . no
C9 N4 N5 C11 0.0(4) . . . . no
Fe1 N4 C9 C8 -1.1(4) . . . . no
Fe1 N4 C9 C10 -177.6(3) . . . . no
N5 N4 C9 C8 176.5(3) . . . . no
N5 N4 C9 C10 -0.1(4) . . . . no
Fe2 N5 C11 C10 174.5(3) . . . . no
Fe2 N5 C11 C16 -5.3(7) . . . . no
N4 N5 C11 C10 0.0(4) . . . . no
N4 N5 C11 C16 -179.8(3) . . . . no
Fe1 N6 N7 Fe2 2.7(4) . . . . no
Fe1 N6 N7 C22 -177.9(2) . . . . no
C20 N6 N7 Fe2 -179.1(3) . . . . no
C20 N6 N7 C22 0.3(4) . . . . no
Fe1 N6 C20 C21 176.1(3) . . . . no
Fe1 N6 C20 C31 -6.9(7) . . . . no
N7 N6 C20 C21 -0.9(4) . . . . no
N7 N6 C20 C31 176.0(4) . . . . no
Fe2 N7 C22 C21 -180.0(3) . . . . no
Fe2 N7 C22 C23 3.7(4) . . . . no
N6 N7 C22 C21 0.5(4) . . . . no
N6 N7 C22 C23 -175.8(3) . . . . no
Fe2 N8 C23 C22 -1.9(5) . . . . no
Fe2 N8 C23 C24 -179.4(3) . . . . no
C27 N8 C23 C22 176.4(4) . . . . no
C27 N8 C23 C24 -1.1(6) . . . . no
Fe2 N8 C27 C26 178.7(3) . . . . no
Fe2 N8 C27 C28 1.1(5) . . . . no
C23 N8 C27 C26 0.4(6) . . . . no
C23 N8 C27 C28 -177.2(4) . . . . no
Fe2 N9 N10 C30 -175.8(3) . . . . no
C28 N9 N10 C30 0.2(5) . . . . no
Fe2 N9 C28 C27 -5.1(5) . . . . no
Fe2 N9 C28 C29 176.9(3) . . . . no
N10 N9 C28 C27 178.1(3) . . . . no
N10 N9 C28 C29 0.0(5) . . . . no
N9 N10 C30 C29 -0.4(5) . . . . no
N9 N10 C30 C35 -177.4(4) . . . . no
C39 N11 N12 Fe3 179.5(3) . . . . no
C39 N11 N12 C41 -0.5(4) . . . . no
N12 N11 C39 C40 0.7(4) . . . . no
N12 N11 C39 C50 -179.0(4) . . . . no
Fe3 N12 C41 C40 -179.9(3) . . . . no
Fe3 N12 C41 C42 2.5(4) . . . . no
N11 N12 C41 C40 0.0(4) . . . . no
N11 N12 C41 C42 -177.5(3) . . . . no
Fe3 N13 C42 C41 -1.7(4) . . . . no
Fe3 N13 C42 C43 -178.2(3) . . . . no
C46 N13 C42 C41 173.4(3) . . . . no
C46 N13 C42 C43 -3.1(6) . . . . no
Fe3 N13 C46 C45 177.0(3) . . . . no
Fe3 N13 C46 C47 -0.4(5) . . . . no
C42 N13 C46 C45 2.0(6) . . . . no
C42 N13 C46 C47 -175.3(3) . . . . no
Fe3 N14 N15 C49 152.4(3) . . . . no
C47 N14 N15 C49 -0.1(4) . . . . no
Fe3 N14 C47 C46 16.6(4) . . . . no
Fe3 N14 C47 C48 -160.3(3) . . . . no
N15 N14 C47 C46 175.8(3) . . . . no
N15 N14 C47 C48 -1.1(4) . . . . no
N14 N15 C49 C48 1.2(5) . . . . no
N14 N15 C49 C54 -175.3(4) . . . . no
Fe3 N16 C58 C59 176.9(3) . . . . no
C62 N16 C58 C59 1.3(6) . . . . no
Fe3 N16 C62 C61 -175.6(3) . . . . no
C58 N16 C62 C61 -0.1(6) . . . . no
C63 N17 C60 C59 -3.5(7) . . . . no
C63 N17 C60 C61 175.4(4) . . . . no
C64 N17 C60 C59 178.7(4) . . . . no
C64 N17 C60 C61 -2.4(7) . . . . no
Fe3 N18 C65 C66 -165.9(3) . . . . no
C69 N18 C65 C66 2.2(6) . . . . no
Fe3 N18 C69 C68 165.1(3) . . . . no
C65 N18 C69 C68 -2.4(6) . . . . no
C70 N19 C67 C66 -1.8(7) . . . . no
C70 N19 C67 C68 177.4(4) . . . . no
C71 N19 C67 C66 -177.8(4) . . . . no
C71 N19 C67 C68 1.5(7) . . . . no
N1 C1 C2 C3 -0.3(5) . . . . no
C12 C1 C2 C3 -180.0(5) . . . . no
N1 C1 C12 C13 170.3(4) . . . . no
N1 C1 C12 C14 -69.5(6) . . . . no
N1 C1 C12 C15 52.4(6) . . . . no
C2 C1 C12 C13 -10.0(8) . . . . no
C2 C1 C12 C14 110.2(6) . . . . no
C2 C1 C12 C15 -128.0(6) . . . . no
C1 C2 C3 N2 0.7(5) . . . . no
C1 C2 C3 C4 -177.3(4) . . . . no
N2 C3 C4 N3 5.1(5) . . . . no
N2 C3 C4 C5 -173.4(4) . . . . no
C2 C3 C4 N3 -176.9(4) . . . . no
C2 C3 C4 C5 4.6(7) . . . . no
N3 C4 C5 C6 -2.6(6) . . . . no
C3 C4 C5 C6 175.8(4) . . . . no
C4 C5 C6 C7 -0.1(6) . . . . no
C5 C6 C7 C8 1.6(6) . . . . no
C6 C7 C8 N3 -0.5(6) . . . . no
C6 C7 C8 C9 177.3(4) . . . . no
N3 C8 C9 N4 2.1(5) . . . . no
N3 C8 C9 C10 177.6(4) . . . . no
C7 C8 C9 N4 -175.8(4) . . . . no
C7 C8 C9 C10 -0.3(7) . . . . no
N4 C9 C10 C11 0.1(4) . . . . no
C8 C9 C10 C11 -175.6(4) . . . . no
C9 C10 C11 N5 -0.1(4) . . . . no
C9 C10 C11 C16 179.8(4) . . . . no
N5 C11 C16 C17 173.8(4) . . . . no
N5 C11 C16 C18 54.9(5) . . . . no
N5 C11 C16 C19 -66.5(5) . . . . no
C10 C11 C16 C17 -6.0(6) . . . . no
C10 C11 C16 C18 -124.9(5) . . . . no
C10 C11 C16 C19 113.7(5) . . . . no
N6 C20 C21 C22 1.2(5) . . . . no
C31 C20 C21 C22 -175.5(4) . . . . no
N6 C20 C31 C32 172.7(4) . . . . no
N6 C20 C31 C33 -68.4(5) . . . . no
N6 C20 C31 C34 54.2(5) . . . . no
C21 C20 C31 C32 -11.1(6) . . . . no
C21 C20 C31 C33 107.8(5) . . . . no
C21 C20 C31 C34 -129.6(5) . . . . no
C20 C21 C22 N7 -1.0(5) . . . . no
C20 C21 C22 C23 174.3(4) . . . . no
N7 C22 C23 N8 -1.3(5) . . . . no
N7 C22 C23 C24 176.2(4) . . . . no
C21 C22 C23 N8 -176.4(4) . . . . no
C21 C22 C23 C24 1.0(7) . . . . no
N8 C23 C24 C25 0.4(6) . . . . no
C22 C23 C24 C25 -176.8(4) . . . . no
C23 C24 C25 C26 1.0(7) . . . . no
C24 C25 C26 C27 -1.7(7) . . . . no
C25 C26 C27 N8 1.0(7) . . . . no
C25 C26 C27 C28 178.3(4) . . . . no
N8 C27 C28 N9 2.6(5) . . . . no
N8 C27 C28 C29 -180.0(5) . . . . no
C26 C27 C28 N9 -174.8(4) . . . . no
C26 C27 C28 C29 2.6(8) . . . . no
N9 C28 C29 C30 -0.3(5) . . . . no
C27 C28 C29 C30 -177.8(5) . . . . no
C28 C29 C30 N10 0.4(5) . . . . no
C28 C29 C30 C35 176.9(5) . . . . no
N10 C30 C35 C36 -173.7(5) . . . . no
N10 C30 C35 C37 66.1(6) . . . . no
N10 C30 C35 C38 -52.0(6) . . . . no
C29 C30 C35 C36 10.2(8) . . . . no
C29 C30 C35 C37 -110.1(7) . . . . no
C29 C30 C35 C38 131.8(6) . . . . no
N11 C39 C40 C41 -0.7(5) . . . . no
C50 C39 C40 C41 179.1(5) . . . . no
N11 C39 C50 C51 108.3(6) . . . . no
N11 C39 C50 C52 -3.5(8) . . . . no
N11 C39 C50 C53 -136.6(6) . . . . no
C40 C39 C50 C51 -71.5(7) . . . . no
C40 C39 C50 C52 176.8(6) . . . . no
C40 C39 C50 C53 43.7(8) . . . . no
C39 C40 C41 N12 0.4(4) . . . . no
C39 C40 C41 C42 177.4(4) . . . . no
N12 C41 C42 N13 -0.6(5) . . . . no
N12 C41 C42 C43 175.7(4) . . . . no
C40 C41 C42 N13 -177.4(4) . . . . no
C40 C41 C42 C43 -1.1(7) . . . . no
N13 C42 C43 C44 2.0(6) . . . . no
C41 C42 C43 C44 -174.1(4) . . . . no
C42 C43 C44 C45 0.2(6) . . . . no
C43 C44 C45 C46 -1.3(6) . . . . no
C44 C45 C46 N13 0.2(6) . . . . no
C44 C45 C46 C47 177.2(4) . . . . no
N13 C46 C47 N14 -11.1(5) . . . . no
N13 C46 C47 C48 164.9(4) . . . . no
C45 C46 C47 N14 171.6(4) . . . . no
C45 C46 C47 C48 -12.4(8) . . . . no
N14 C47 C48 C49 1.9(5) . . . . no
C46 C47 C48 C49 -174.3(4) . . . . no
C47 C48 C49 N15 -1.8(5) . . . . no
C47 C48 C49 C54 174.2(5) . . . . no
N15 C49 C54 C55 65.5(6) . . . . no
N15 C49 C54 C56 -56.0(6) . . . . no
N15 C49 C54 C57 -174.5(4) . . . . no
C48 C49 C54 C55 -110.0(6) . . . . no
C48 C49 C54 C56 128.5(6) . . . . no
C48 C49 C54 C57 10.1(7) . . . . no
N16 C58 C59 C60 -0.9(7) . . . . no
C58 C59 C60 N17 178.3(4) . . . . no
C58 C59 C60 C61 -0.7(6) . . . . no
N17 C60 C61 C62 -177.2(4) . . . . no
C59 C60 C61 C62 1.8(6) . . . . no
C60 C61 C62 N16 -1.5(7) . . . . no
N18 C65 C66 C67 0.3(7) . . . . no
C65 C66 C67 N19 176.9(4) . . . . no
C65 C66 C67 C68 -2.4(6) . . . . no
N19 C67 C68 C69 -177.1(4) . . . . no
C66 C67 C68 C69 2.2(6) . . . . no
C67 C68 C69 N18 0.2(7) . . . . no
