# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeBiPrNO_0m
_database_code_depnum_ccdc_archive 'CCDC 2339811'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C114.44 H106.44 Fe N5.56 O10, 0.952(C6 H14), 0.096(C H2 Cl2)'
_chemical_formula_sum            'C120.25 H119.96 Cl0.19 Fe N5.56 O10'
_chemical_formula_weight         1865.65

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.688(7)
_cell_length_b                   14.426(7)
_cell_length_c                   16.484(10)
_cell_angle_alpha                113.275(17)
_cell_angle_beta                 111.806(15)
_cell_angle_gamma                91.44(2)
_cell_volume                     2521(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3430
_cell_measurement_theta_min      2.5826
_cell_measurement_theta_max      26.6382

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             989.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            27632
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12279
_reflns_number_gt                6633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The isopropyl nitrosyl ligand was found to be disordered with a THF 
molecule. Bond distances of the minor THF were restrained to expected 
target values (1.45(2) for C-O and 1.51(2) for C-C) and to be 2-fold
symmetric (SAME command). Uij components of ADPs for disordered atoms 
closer to each other than 2.0 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy ratio refined to 0.778(4) 
to 0.222(4). 

A solvate occupied area was refined as major hexanes and minor 
methylene chloride. The hexane molecule is inversion symmetric. 
Bond distances of methylene chloride were restrained to expected 
target values (1.77(2) for C-Cl and 2.90(2) for Cl...Cl). Uij 
components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these 
conditions the occupancy ratio refined to 0.952(3) to 0.048(3). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12279
_refine_ls_number_parameters     705
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.01872(14) Uani 1 2 d S . P . .
O5 O 0.4214(2) 0.6401(2) 0.4255(2) 0.0369(8) Uani 0.778(4) 1 d . U P A 1
N3 N 0.4522(5) 0.5586(9) 0.4076(6) 0.0257(13) Uani 0.778(4) 1 d . U P A 1
C55 C 0.4510(4) 0.5048(3) 0.3089(3) 0.0338(9) Uani 0.778(4) 1 d . U P A 1
H55 H 0.476324 0.438058 0.302426 0.041 Uiso 0.778(4) 1 calc R U P A 1
C56 C 0.3292(5) 0.4809(4) 0.2346(4) 0.0535(15) Uani 0.778(4) 1 d . U P A 1
H56A H 0.326792 0.443945 0.169436 0.080 Uiso 0.778(4) 1 calc R U P A 1
H56B H 0.301810 0.545262 0.240752 0.080 Uiso 0.778(4) 1 calc R U P A 1
H56C H 0.279109 0.437904 0.244857 0.080 Uiso 0.778(4) 1 calc R U P A 1
C57 C 0.5403(5) 0.5714(4) 0.3035(4) 0.0504(13) Uani 0.778(4) 1 d . U P A 1
H57A H 0.548002 0.534766 0.242359 0.076 Uiso 0.778(4) 1 calc R U P A 1
H57B H 0.615222 0.586544 0.358169 0.076 Uiso 0.778(4) 1 calc R U P A 1
H57C H 0.515377 0.636022 0.306644 0.076 Uiso 0.778(4) 1 calc R U P A 1
O6 O 0.4547(16) 0.553(3) 0.396(2) 0.033(3) Uani 0.222(4) 1 d D U P A 2
C58 C 0.3388(13) 0.5253(12) 0.3188(10) 0.045(3) Uani 0.222(4) 1 d D U P A 2
H58A H 0.295409 0.580835 0.335505 0.054 Uiso 0.222(4) 1 calc R U P A 2
H58B H 0.295595 0.460968 0.309106 0.054 Uiso 0.222(4) 1 calc R U P A 2
C59 C 0.3535(16) 0.511(2) 0.2280(12) 0.062(4) Uani 0.222(4) 1 d D U P A 2
H59A H 0.328599 0.566094 0.208797 0.074 Uiso 0.222(4) 1 calc R U P A 2
H59B H 0.307855 0.443299 0.173613 0.074 Uiso 0.222(4) 1 calc R U P A 2
C60 C 0.4819(15) 0.5148(16) 0.2554(12) 0.069(4) Uani 0.222(4) 1 d D U P A 2
H60A H 0.509308 0.539842 0.217309 0.083 Uiso 0.222(4) 1 calc R U P A 2
H60B H 0.502789 0.447252 0.248412 0.083 Uiso 0.222(4) 1 calc R U P A 2
C61 C 0.5271(14) 0.5931(11) 0.3614(10) 0.042(3) Uani 0.222(4) 1 d D U P A 2
H61A H 0.610025 0.595345 0.397416 0.051 Uiso 0.222(4) 1 calc R U P A 2
H61B H 0.516514 0.662925 0.367441 0.051 Uiso 0.222(4) 1 calc R U P A 2
O1 O 0.14173(16) 0.28073(15) 0.50210(14) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.05814(18) 0.33783(17) 0.22250(15) 0.0354(5) Uani 1 1 d . . . . .
O3 O 0.37185(19) 0.87454(15) 0.61011(15) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.4317(2) 0.72192(15) 0.82367(15) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.41209(18) 0.35989(15) 0.39776(15) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.35836(18) 0.53160(15) 0.52417(15) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.4544(2) 0.28381(19) 0.34391(19) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.3633(2) 0.1937(2) 0.2770(2) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.369999 0.130983 0.231584 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2671(2) 0.2154(2) 0.2912(2) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.192976 0.171061 0.257337 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2979(2) 0.31856(19) 0.36730(18) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.2217(2) 0.36752(19) 0.40443(18) 0.0194(5) Uani 1 1 d . . . . .
C6 C 0.2514(2) 0.46702(19) 0.47844(18) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.1729(2) 0.5172(2) 0.5172(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.094708 0.488217 0.498393 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2309(2) 0.6131(2) 0.5853(2) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.201421 0.664608 0.623164 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3462(2) 0.62208(19) 0.58942(19) 0.0193(5) Uani 1 1 d . . . . .
C10 C 0.4335(2) 0.70969(19) 0.65129(19) 0.0204(5) Uani 1 1 d . . . . .
C11 C 0.1010(2) 0.30737(19) 0.36127(19) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.0642(2) 0.2599(2) 0.4090(2) 0.0234(6) Uani 1 1 d . . . . .
C13 C -0.0424(2) 0.1935(2) 0.3641(2) 0.0303(7) Uani 1 1 d . . . . .
H13 H -0.064495 0.160503 0.396701 0.036 Uiso 1 1 calc R U . . .
C14 C -0.1159(2) 0.1761(2) 0.2707(2) 0.0326(7) Uani 1 1 d . . . . .
H14 H -0.188628 0.130104 0.238898 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0850(2) 0.2247(2) 0.2232(2) 0.0322(7) Uani 1 1 d . . . . .
H15 H -0.136624 0.213329 0.159624 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0222(2) 0.2901(2) 0.2692(2) 0.0253(6) Uani 1 1 d . . . . .
C17 C 0.0940(2) 0.2602(2) 0.5594(2) 0.0289(6) Uani 1 1 d . . . . .
C18 C 0.0140(3) 0.3149(2) 0.5847(2) 0.0316(7) Uani 1 1 d . . . . .
H18 H -0.006566 0.368196 0.565302 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0362(3) 0.2921(2) 0.6384(2) 0.0354(7) Uani 1 1 d . . . . .
C20 C -0.0033(3) 0.2134(3) 0.6656(2) 0.0389(8) Uani 1 1 d . . . . .
H20 H -0.036842 0.197040 0.702290 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0769(3) 0.1582(2) 0.6408(2) 0.0364(7) Uani 1 1 d . . . . .
C22 C 0.1264(3) 0.1830(2) 0.5872(2) 0.0332(7) Uani 1 1 d . . . . .
H22 H 0.182151 0.146850 0.569945 0.040 Uiso 1 1 calc R U . . .
C23 C -0.1268(3) 0.3469(3) 0.6619(3) 0.0503(9) Uani 1 1 d . . . . .
H23A H -0.116023 0.415113 0.663225 0.075 Uiso 1 1 calc R U . . .
H23B H -0.119973 0.354674 0.725527 0.075 Uiso 1 1 calc R U . . .
H23C H -0.203745 0.306965 0.612301 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1055(4) 0.0677(3) 0.6640(3) 0.0583(11) Uani 1 1 d . . . . .
H24A H 0.170960 0.045213 0.648830 0.088 Uiso 0.50(4) 1 calc R U P . .
H24B H 0.037963 0.010792 0.625089 0.088 Uiso 0.50(4) 1 calc R U P . .
H24C H 0.126246 0.088570 0.733137 0.088 Uiso 0.50(4) 1 calc R U P . .
H24D H 0.052486 0.051171 0.689207 0.088 Uiso 0.50(4) 1 calc R U P . .
H24E H 0.185483 0.085591 0.712948 0.088 Uiso 0.50(4) 1 calc R U P . .
H24F H 0.097200 0.007813 0.604900 0.088 Uiso 0.50(4) 1 calc R U P . .
C25 C -0.0241(3) 0.3742(2) 0.1658(2) 0.0349(7) Uani 1 1 d . . . . .
C26 C -0.1003(3) 0.4290(2) 0.1977(3) 0.0424(8) Uani 1 1 d . . . . .
H26 H -0.101000 0.438967 0.258013 0.051 Uiso 1 1 calc R U . . .
C27 C -0.1758(3) 0.4693(3) 0.1402(3) 0.0502(10) Uani 1 1 d . . . . .
C28 C -0.1738(3) 0.4513(3) 0.0509(3) 0.0594(11) Uani 1 1 d . . . . .
H28 H -0.225307 0.478402 0.011410 0.071 Uiso 1 1 calc R U . . .
C29 C -0.0989(3) 0.3952(3) 0.0185(3) 0.0553(10) Uani 1 1 d . . . . .
C30 C -0.0228(3) 0.3571(3) 0.0773(2) 0.0414(8) Uani 1 1 d . . . . .
H30 H 0.030210 0.319348 0.056939 0.050 Uiso 1 1 calc R U . . .
C31 C -0.2573(4) 0.5306(3) 0.1748(4) 0.0752(14) Uani 1 1 d . . . . .
H31A H -0.325145 0.526458 0.118714 0.113 Uiso 1 1 calc R U . . .
H31B H -0.217631 0.602753 0.216578 0.113 Uiso 1 1 calc R U . . .
H31C H -0.282320 0.502636 0.211522 0.113 Uiso 1 1 calc R U . . .
C32 C -0.1010(4) 0.3744(4) -0.0796(3) 0.0833(16) Uani 1 1 d . . . . .
H32A H -0.109250 0.300263 -0.117050 0.125 Uiso 1 1 calc R U . . .
H32B H -0.028520 0.411136 -0.070629 0.125 Uiso 1 1 calc R U . . .
H32C H -0.166535 0.398335 -0.114727 0.125 Uiso 1 1 calc R U . . .
C33 C 0.4105(2) 0.80260(19) 0.72070(19) 0.0217(6) Uani 1 1 d . . . . .
C34 C 0.3896(2) 0.8885(2) 0.7018(2) 0.0240(6) Uani 1 1 d . . . . .
C35 C 0.3843(2) 0.9802(2) 0.7716(2) 0.0261(6) Uani 1 1 d . . . . .
H35 H 0.371090 1.038119 0.758182 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3986(2) 0.9858(2) 0.8614(2) 0.0272(6) Uani 1 1 d . . . . .
H36 H 0.396909 1.048621 0.909900 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4153(2) 0.9009(2) 0.8812(2) 0.0288(6) Uani 1 1 d . . . . .
H37 H 0.423518 0.904773 0.942192 0.035 Uiso 1 1 calc R U . . .
C38 C 0.4199(2) 0.8102(2) 0.8101(2) 0.0248(6) Uani 1 1 d . . . . .
C39 C 0.3932(3) 0.9599(2) 0.5938(2) 0.0326(7) Uani 1 1 d . . . . .
C40 C 0.3089(3) 0.9670(2) 0.5158(2) 0.0350(7) Uani 1 1 d . . . . .
H40 H 0.237119 0.919027 0.479579 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3290(3) 1.0446(3) 0.4898(3) 0.0438(8) Uani 1 1 d . . . . .
C42 C 0.4330(3) 1.1149(3) 0.5455(3) 0.0461(9) Uani 1 1 d . . . . .
H42 H 0.446990 1.168356 0.528701 0.055 Uiso 1 1 calc R U . . .
C43 C 0.5177(3) 1.1095(3) 0.6254(3) 0.0440(9) Uani 1 1 d . . . . .
C44 C 0.4974(3) 1.0298(2) 0.6491(2) 0.0382(8) Uani 1 1 d . . . . .
H44 H 0.554711 1.023860 0.702694 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2411(4) 1.0499(3) 0.4015(3) 0.0606(11) Uani 1 1 d . . . . .
H45A H 0.268332 1.026895 0.349698 0.091 Uiso 1 1 calc R U . . .
H45B H 0.230365 1.120985 0.417636 0.091 Uiso 1 1 calc R U . . .
H45C H 0.167121 1.005113 0.379540 0.091 Uiso 1 1 calc R U . . .
C46 C 0.6318(4) 1.1857(3) 0.6844(3) 0.0613(12) Uani 1 1 d . . . . .
H46A H 0.645878 1.216753 0.645178 0.092 Uiso 1 1 calc R U . . .
H46B H 0.694447 1.150034 0.703763 0.092 Uiso 1 1 calc R U . . .
H46C H 0.629139 1.239709 0.742420 0.092 Uiso 1 1 calc R U . . .
C47 C 0.5067(3) 0.7338(2) 0.9158(2) 0.0333(7) Uani 1 1 d . . . . .
C48 C 0.4611(3) 0.7185(3) 0.9745(2) 0.0430(8) Uani 1 1 d . . . . .
H48 H 0.379509 0.704550 0.954196 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5357(4) 0.7235(3) 1.0641(3) 0.0517(10) Uani 1 1 d . . . . .
C50 C 0.6532(4) 0.7436(3) 1.0902(3) 0.0569(11) Uani 1 1 d . . . . .
H50 H 0.704509 0.746036 1.150491 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6998(4) 0.7604(4) 1.0320(3) 0.0612(11) Uani 1 1 d . . . . .
C52 C 0.6241(3) 0.7553(3) 0.9437(3) 0.0492(9) Uani 1 1 d . . . . .
H52 H 0.653481 0.766590 0.902435 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4881(5) 0.7069(4) 1.1303(3) 0.0954(19) Uani 1 1 d . . . . .
H53A H 0.459021 0.633139 1.105591 0.143 Uiso 1 1 calc R U . . .
H53B H 0.424792 0.743999 1.132003 0.143 Uiso 1 1 calc R U . . .
H53C H 0.549876 0.732742 1.195910 0.143 Uiso 1 1 calc R U . . .
C54 C 0.8300(5) 0.7844(7) 1.0637(4) 0.132(3) Uani 1 1 d . . . . .
H54A H 0.867043 0.743849 1.097922 0.197 Uiso 1 1 calc R U . . .
H54B H 0.860168 0.857958 1.107067 0.197 Uiso 1 1 calc R U . . .
H54C H 0.846615 0.766887 1.006451 0.197 Uiso 1 1 calc R U . . .
C62 C 0.0386(5) -0.0340(4) 0.0189(4) 0.0952(19) Uani 0.952(3) 1 d . U P B 1
H62A H 0.039397 -0.023568 0.082238 0.114 Uiso 0.952(3) 1 calc R U P B 1
H62B H 0.004221 -0.107251 -0.027009 0.114 Uiso 0.952(3) 1 calc R U P B 1
C63 C 0.1623(5) -0.0109(4) 0.0313(4) 0.0861(17) Uani 0.952(3) 1 d . U P B 1
H63A H 0.196020 0.062985 0.075136 0.103 Uiso 0.952(3) 1 calc R U P B 1
H63B H 0.162173 -0.024459 -0.032504 0.103 Uiso 0.952(3) 1 calc R U P B 1
C64 C 0.2417(6) -0.0790(5) 0.0749(5) 0.110(2) Uani 0.952(3) 1 d . U P B 1
H64A H 0.214592 -0.151652 0.027880 0.165 Uiso 0.952(3) 1 calc R U P B 1
H64B H 0.236707 -0.070462 0.135295 0.165 Uiso 0.952(3) 1 calc R U P B 1
H64C H 0.322311 -0.056394 0.088259 0.165 Uiso 0.952(3) 1 calc R U P B 1
C65 C 0.129(4) -0.052(11) 0.028(6) 0.098(6) Uani 0.048(3) 1 d D U P B 2
H65A H 0.095546 0.010373 0.035568 0.118 Uiso 0.048(3) 1 calc R U P B 2
H65B H 0.075538 -0.109908 -0.033663 0.118 Uiso 0.048(3) 1 calc R U P B 2
Cl1 Cl 0.143(3) -0.082(2) 0.126(2) 0.116(10) Uani 0.048(3) 1 d D U P B 2
Cl2 Cl 0.267(3) -0.032(3) 0.028(2) 0.116(9) Uani 0.048(3) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.940(10) . ?
Fe1 N3 1.940(10) 2_666 ?
Fe1 N1 1.992(2) . ?
Fe1 N1 1.992(2) 2_666 ?
Fe1 N2 2.007(2) 2_666 ?
Fe1 N2 2.007(2) . ?
Fe1 O6 2.05(3) . ?
Fe1 O6 2.05(3) 2_666 ?
O5 N3 1.207(13) . ?
N3 C55 1.494(10) . ?
C55 C56 1.498(7) . ?
C55 C57 1.517(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O6 C58 1.454(16) . ?
O6 C61 1.455(16) . ?
C58 C59 1.509(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.512(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.524(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O1 C12 1.383(3) . ?
O1 C17 1.409(3) . ?
O2 C25 1.389(4) . ?
O2 C16 1.392(3) . ?
O3 C34 1.371(3) . ?
O3 C39 1.400(4) . ?
O4 C38 1.380(4) . ?
O4 C47 1.398(4) . ?
N1 C4 1.373(3) . ?
N1 C1 1.377(3) . ?
N2 C6 1.378(3) . ?
N2 C9 1.381(3) . ?
C1 C10 1.393(4) 2_666 ?
C1 C2 1.444(4) . ?
C2 C3 1.348(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.392(3) . ?
C5 C11 1.496(3) . ?
C6 C7 1.439(4) . ?
C7 C8 1.351(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.439(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C33 1.499(3) . ?
C11 C16 1.388(4) . ?
C11 C12 1.411(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.380(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(5) . ?
C19 C23 1.493(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 C24 1.516(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C30 1.387(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(6) . ?
C27 C31 1.504(5) . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 C32 1.514(6) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.392(4) . ?
C33 C34 1.402(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 H37 0.9500 . ?
C39 C40 1.377(5) . ?
C39 C44 1.382(5) . ?
C40 C41 1.395(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(5) . ?
C41 C45 1.502(5) . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(5) . ?
C43 C46 1.509(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.372(5) . ?
C47 C48 1.377(5) . ?
C48 C49 1.399(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(6) . ?
C49 C53 1.516(6) . ?
C50 C51 1.389(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(5) . ?
C51 C54 1.519(7) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C62 C63 1.516(8) . ?
C62 C62 1.545(11) 2 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.601(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Cl1 1.76(2) . ?
C65 Cl2 1.77(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

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
N3 Fe1 N3 180.0 . 2_666 ?
N3 Fe1 N1 92.0(3) . . ?
N3 Fe1 N1 88.0(3) 2_666 . ?
N3 Fe1 N1 88.0(3) . 2_666 ?
N3 Fe1 N1 92.0(3) 2_666 2_666 ?
N1 Fe1 N1 180.0 . 2_666 ?
N3 Fe1 N2 91.9(2) . 2_666 ?
N3 Fe1 N2 88.1(2) 2_666 2_666 ?
N1 Fe1 N2 89.93(9) . 2_666 ?
N1 Fe1 N2 90.07(9) 2_666 2_666 ?
N3 Fe1 N2 88.1(2) . . ?
N3 Fe1 N2 91.9(2) 2_666 . ?
N1 Fe1 N2 90.07(9) . . ?
N1 Fe1 N2 89.93(9) 2_666 . ?
N2 Fe1 N2 180.0 2_666 . ?
N1 Fe1 O6 89.3(10) . . ?
N1 Fe1 O6 90.7(10) 2_666 . ?
N2 Fe1 O6 88.1(8) 2_666 . ?
N2 Fe1 O6 91.9(8) . . ?
N3 Fe1 O6 175.3(14) . 2_666 ?
N3 Fe1 O6 4.7(14) 2_666 2_666 ?
N1 Fe1 O6 90.7(10) . 2_666 ?
N1 Fe1 O6 89.3(10) 2_666 2_666 ?
N2 Fe1 O6 91.9(8) 2_666 2_666 ?
N2 Fe1 O6 88.1(8) . 2_666 ?
O5 N3 C55 115.7(8) . . ?
O5 N3 Fe1 122.6(6) . . ?
C55 N3 Fe1 121.6(8) . . ?
N3 C55 C56 108.6(5) . . ?
N3 C55 C57 107.4(5) . . ?
C56 C55 C57 116.4(4) . . ?
N3 C55 H55 108.1 . . ?
C56 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O6 C61 104.0(19) . . ?
C58 O6 Fe1 123.6(16) . . ?
C61 O6 Fe1 129.8(16) . . ?
O6 C58 C59 106.6(15) . . ?
O6 C58 H58A 110.4 . . ?
C59 C58 H58A 110.4 . . ?
O6 C58 H58B 110.4 . . ?
C59 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
C58 C59 C60 104.6(11) . . ?
C58 C59 H59A 110.8 . . ?
C60 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C60 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C59 C60 C61 98.6(11) . . ?
C59 C60 H60A 112.0 . . ?
C61 C60 H60A 112.0 . . ?
C59 C60 H60B 112.0 . . ?
C61 C60 H60B 112.0 . . ?
H60A C60 H60B 109.7 . . ?
O6 C61 C60 102.1(17) . . ?
O6 C61 H61A 111.4 . . ?
C60 C61 H61A 111.4 . . ?
O6 C61 H61B 111.4 . . ?
C60 C61 H61B 111.4 . . ?
H61A C61 H61B 109.2 . . ?
C12 O1 C17 115.7(2) . . ?
C25 O2 C16 117.4(2) . . ?
C34 O3 C39 119.6(2) . . ?
C38 O4 C47 117.1(2) . . ?
C4 N1 C1 105.8(2) . . ?
C4 N1 Fe1 127.47(17) . . ?
C1 N1 Fe1 126.74(17) . . ?
C6 N2 C9 105.0(2) . . ?
C6 N2 Fe1 127.07(16) . . ?
C9 N2 Fe1 127.92(16) . . ?
N1 C1 C10 126.8(2) . 2_666 ?
N1 C1 C2 109.8(2) . . ?
C10 C1 C2 123.3(2) 2_666 . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.7(2) . . ?
N1 C4 C3 110.3(2) . . ?
C5 C4 C3 124.0(2) . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 C11 119.1(2) . . ?
C4 C5 C11 116.8(2) . . ?
N2 C6 C5 125.5(2) . . ?
N2 C6 C7 110.4(2) . . ?
C5 C6 C7 124.1(2) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 124.8(2) . . ?
N2 C9 C8 110.7(2) . . ?
C10 C9 C8 124.5(2) . . ?
C9 C10 C1 123.8(2) . 2_666 ?
C9 C10 C33 119.8(2) . . ?
C1 C10 C33 116.3(2) 2_666 . ?
C16 C11 C12 116.7(2) . . ?
C16 C11 C5 121.3(2) . . ?
C12 C11 C5 121.9(2) . . ?
O1 C12 C13 121.8(3) . . ?
O1 C12 C11 116.3(2) . . ?
C13 C12 C11 121.9(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 O2 121.0(3) . . ?
C11 C16 O2 116.7(2) . . ?
C22 C17 C18 121.3(3) . . ?
C22 C17 O1 118.5(3) . . ?
C18 C17 O1 120.2(3) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C23 120.7(3) . . ?
C20 C19 C23 121.2(3) . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C24 121.9(3) . . ?
C22 C21 C24 119.3(3) . . ?
C17 C22 C21 119.6(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C21 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C30 C25 C26 121.6(3) . . ?
C30 C25 O2 116.5(3) . . ?
C26 C25 O2 121.8(3) . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C31 119.7(4) . . ?
C28 C27 C31 121.5(4) . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 118.7(4) . . ?
C28 C29 C32 120.8(4) . . ?
C30 C29 C32 120.5(4) . . ?
C25 C30 C29 119.9(3) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.7(2) . . ?
C38 C33 C10 121.0(2) . . ?
C34 C33 C10 121.1(2) . . ?
O3 C34 C35 123.2(3) . . ?
O3 C34 C33 115.5(2) . . ?
C35 C34 C33 121.3(3) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
O4 C38 C37 121.6(3) . . ?
O4 C38 C33 116.3(2) . . ?
C37 C38 C33 122.1(3) . . ?
C40 C39 C44 121.3(3) . . ?
C40 C39 O3 117.0(3) . . ?
C44 C39 O3 121.5(3) . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 C45 120.6(3) . . ?
C40 C41 C45 120.8(4) . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C46 121.2(3) . . ?
C44 C43 C46 119.9(4) . . ?
C39 C44 C43 119.3(3) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 121.5(3) . . ?
C52 C47 O4 119.2(3) . . ?
C48 C47 O4 119.2(3) . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C53 121.1(4) . . ?
C48 C49 C53 120.8(4) . . ?
C49 C50 C51 122.6(4) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C52 C51 C50 118.1(4) . . ?
C52 C51 C54 120.5(4) . . ?
C50 C51 C54 121.4(4) . . ?
C47 C52 C51 120.1(4) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C62 C62 113.4(7) . 2 ?
C63 C62 H62A 108.9 . . ?
C62 C62 H62A 108.9 2 . ?
C63 C62 H62B 108.9 . . ?
C62 C62 H62B 108.9 2 . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 112.3(6) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl1 C65 Cl2 109.1(17) . . ?
Cl1 C65 H65A 109.9 . . ?
Cl2 C65 H65A 109.9 . . ?
Cl1 C65 H65B 109.9 . . ?
Cl2 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.067



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeBiPrNO_B2pin2_0m
_database_code_depnum_ccdc_archive 'CCDC 2339812'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C114 H107.91 Fe N6 O9.04, 0.699(C6 H14), 0.334(C H2 Cl2)'
_chemical_formula_sum            'C118.53 H118.37 Cl0.67 Fe N6 O9.04'
_chemical_formula_weight         1851.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6436(4)
_cell_length_b                   14.3552(4)
_cell_length_c                   16.4422(5)
_cell_angle_alpha                113.0869(14)
_cell_angle_beta                 111.5479(12)
_cell_angle_gamma                91.5369(13)
_cell_volume                     2501.99(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.2052
_cell_measurement_theta_max      79.4660

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             981.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.866
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_detector_type            
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            25304
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.205
_diffrn_reflns_theta_max         80.058
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9876
_reflns_number_gt                9184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_solution    'isomorphous replacement'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure was solved by isomorphous replacement from another 
crystal of a similar compound (grown under slightly different 
conditions, sample FeBiPrNO_0m). The disorder model was adjusted 
(two methylene chloride moieties, no THF molecule, partial oxygen 
loss). 

The isopropyl nitrosyl ligand was found to be disordered with 
an isopropyl amine ligand, i.e. the oxygen atom at the nitrogen 
was partially replaced by two hydrogen atoms. No disorder was 
refined for the N atom or the isopropyl group. The occupancy 
ratio refined to 0.522(6) to 0.478(6) in favor of nitrosyl. 

A solvate occupied area was refined as major hexanes and minor 
methylene chloride (two moieties). The hexane molecule is inversion 
symmetric. Bond distances of methylene chloride were restrained to 
expected target values (1.77(2) for C-Cl and 2.90(2) for Cl...Cl). 
C-C bond distances of the hexane were restrained to 1.51(2) and 
1.55(2) Angstrom, for CH2-CH2 and CH2-CH3 moieties, respectively. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Occupancies were not 
constrained to unity. Subject to these conditions occupancy rates 
refined to 0.699(7), 0.113(3) and 0.054(3), respectively for hexane
and the two CH2Cl2 moieties. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+0.8079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9876
_refine_ls_number_parameters     689
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.01836(10) Uani 1 2 d S . P A .
O5 O 0.4200(2) 0.64059(16) 0.42644(16) 0.0301(8) Uani 0.522(6) 1 d . . P A 1
N3 N 0.44796(13) 0.55638(10) 0.40418(10) 0.0284(3) Uani 1 1 d . . . . .
H3A H 0.373346 0.562853 0.394112 0.043 Uiso 0.478(6) 1 calc R U P A 2
H3B H 0.490492 0.621667 0.433529 0.043 Uiso 0.478(6) 1 calc R U P A 2
C55 C 0.44973(17) 0.50662(14) 0.30612(12) 0.0324(4) Uani 1 1 d . . . . .
H55 H 0.470825 0.437597 0.296460 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3297(2) 0.4895(2) 0.23005(17) 0.0691(8) Uani 1 1 d . . . . .
H56A H 0.329652 0.454834 0.165468 0.104 Uiso 1 1 calc R U . . .
H56B H 0.306652 0.556180 0.238866 0.104 Uiso 1 1 calc R U . . .
H56C H 0.274690 0.446179 0.236363 0.104 Uiso 1 1 calc R U . . .
C57 C 0.5433(2) 0.5721(2) 0.3040(2) 0.0613(7) Uani 1 1 d . . . . .
H57A H 0.548260 0.538565 0.241288 0.092 Uiso 1 1 calc R U . . .
H57B H 0.617933 0.580077 0.356059 0.092 Uiso 1 1 calc R U . . .
H57C H 0.524329 0.640330 0.313432 0.092 Uiso 1 1 calc R U . . .
O1 O 0.14065(10) 0.28088(9) 0.50370(9) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.06054(10) 0.33581(11) 0.22328(9) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.37252(12) 0.87543(9) 0.61094(9) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.42915(13) 0.72077(9) 0.82327(9) 0.0377(3) Uani 1 1 d . . . . .
N1 N 0.41307(10) 0.35869(9) 0.39831(9) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.35837(11) 0.53086(9) 0.52542(9) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.45498(13) 0.28260(11) 0.34372(11) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.36390(14) 0.19262(12) 0.27703(12) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.370535 0.129886 0.231315 0.031 Uiso 1 1 calc R U . . .
C3 C 0.26774(14) 0.21426(11) 0.29174(12) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.193580 0.169811 0.258152 0.031 Uiso 1 1 calc R U . . .
C4 C 0.29856(13) 0.31785(11) 0.36826(11) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.22228(13) 0.36647(11) 0.40568(11) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.25179(13) 0.46599(11) 0.47994(11) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.17317(14) 0.51600(12) 0.51918(12) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.094855 0.487049 0.500586 0.030 Uiso 1 1 calc R U . . .
C8 C 0.23146(13) 0.61176(12) 0.58736(12) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.202035 0.662999 0.625845 0.029 Uiso 1 1 calc R U . . .
C9 C 0.34636(13) 0.62145(11) 0.59067(11) 0.0209(3) Uani 1 1 d . . . . .
C10 C 0.43268(13) 0.70962(11) 0.65158(11) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.10146(13) 0.30614(11) 0.36267(11) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.06406(14) 0.25967(12) 0.41032(12) 0.0245(3) Uani 1 1 d . . . . .
C13 C -0.04331(15) 0.19324(12) 0.36499(13) 0.0298(4) Uani 1 1 d . . . . .
H13 H -0.066679 0.161156 0.398073 0.036 Uiso 1 1 calc R U . . .
C14 C -0.11559(15) 0.17451(13) 0.27109(13) 0.0325(4) Uani 1 1 d . . . . .
H14 H -0.187844 0.127466 0.239012 0.039 Uiso 1 1 calc R U . . .
C15 C -0.08430(15) 0.22305(14) 0.22359(13) 0.0335(4) Uani 1 1 d . . . . .
H15 H -0.135620 0.211708 0.160033 0.040 Uiso 1 1 calc R U . . .
C16 C 0.02321(14) 0.28881(13) 0.26966(12) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.09180(15) 0.26079(13) 0.56043(12) 0.0299(4) Uani 1 1 d . . . . .
C18 C 0.01110(16) 0.31607(14) 0.58460(13) 0.0330(4) Uani 1 1 d . . . . .
H18 H -0.009404 0.368952 0.564200 0.040 Uiso 1 1 calc R U . . .
C19 C -0.03966(16) 0.29420(14) 0.63851(14) 0.0351(4) Uani 1 1 d . . . . .
C20 C -0.00627(17) 0.21633(15) 0.66777(14) 0.0385(4) Uani 1 1 d . . . . .
H20 H -0.039878 0.200892 0.705201 0.046 Uiso 1 1 calc R U . . .
C21 C 0.07438(17) 0.16111(15) 0.64373(15) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.12506(16) 0.18468(14) 0.59000(14) 0.0344(4) Uani 1 1 d . . . . .
H22 H 0.181793 0.148709 0.573981 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1316(2) 0.35021(18) 0.66116(18) 0.0484(5) Uani 1 1 d . . . . .
H23A H -0.122926 0.416844 0.658447 0.073 Uiso 1 1 calc R U . . .
H23B H -0.123192 0.361812 0.726267 0.073 Uiso 1 1 calc R U . . .
H23C H -0.208566 0.308416 0.613509 0.073 Uiso 1 1 calc R U . . .
C24 C 0.1037(2) 0.0722(2) 0.6698(2) 0.0593(6) Uani 1 1 d . . . . .
H24A H 0.169485 0.049186 0.655073 0.089 Uiso 0.43(3) 1 calc R U P . .
H24B H 0.036353 0.014913 0.632112 0.089 Uiso 0.43(3) 1 calc R U P . .
H24C H 0.124177 0.094946 0.739164 0.089 Uiso 0.43(3) 1 calc R U P . .
H24D H 0.050526 0.056844 0.695827 0.089 Uiso 0.57(3) 1 calc R U P . .
H24E H 0.183657 0.091117 0.718787 0.089 Uiso 0.57(3) 1 calc R U P . .
H24F H 0.095833 0.011084 0.611736 0.089 Uiso 0.57(3) 1 calc R U P . .
C25 C -0.02080(15) 0.37256(14) 0.16608(13) 0.0340(4) Uani 1 1 d . . . . .
C26 C -0.09686(17) 0.42820(15) 0.19789(15) 0.0415(4) Uani 1 1 d . . . . .
H26 H -0.097475 0.438851 0.258489 0.050 Uiso 1 1 calc R U . . .
C27 C -0.17239(19) 0.46836(16) 0.14012(18) 0.0497(5) Uani 1 1 d . . . . .
C28 C -0.1706(2) 0.4496(2) 0.05115(19) 0.0565(6) Uani 1 1 d . . . . .
H28 H -0.222320 0.476579 0.011426 0.068 Uiso 1 1 calc R U . . .
C29 C -0.0955(2) 0.3925(2) 0.01836(18) 0.0558(6) Uani 1 1 d . . . . .
C30 C -0.01950(18) 0.35426(17) 0.07782(15) 0.0425(5) Uani 1 1 d . . . . .
H30 H 0.033211 0.315573 0.057466 0.051 Uiso 1 1 calc R U . . .
C31 C -0.2541(2) 0.5305(2) 0.1744(2) 0.0713(8) Uani 1 1 d . . . . .
H31A H -0.320030 0.528836 0.118409 0.107 Uiso 1 1 calc R U . . .
H31B H -0.213242 0.602146 0.218039 0.107 Uiso 1 1 calc R U . . .
H31C H -0.282286 0.500952 0.208974 0.107 Uiso 1 1 calc R U . . .
C32 C -0.0967(3) 0.3712(3) -0.0794(2) 0.0824(9) Uani 1 1 d . . . . .
H32A H -0.120503 0.296726 -0.121125 0.124 Uiso 1 1 calc R U . . .
H32B H -0.018765 0.395747 -0.071320 0.124 Uiso 1 1 calc R U . . .
H32C H -0.151497 0.407360 -0.109321 0.124 Uiso 1 1 calc R U . . .
C33 C 0.40900(13) 0.80252(11) 0.72074(11) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.38966(14) 0.88932(12) 0.70259(12) 0.0249(3) Uani 1 1 d . . . . .
C35 C 0.38514(14) 0.98160(12) 0.77285(12) 0.0277(3) Uani 1 1 d . . . . .
H35 H 0.372980 1.040165 0.759680 0.033 Uiso 1 1 calc R U . . .
C36 C 0.39860(14) 0.98670(12) 0.86182(12) 0.0291(4) Uani 1 1 d . . . . .
H36 H 0.397085 1.049799 0.910320 0.035 Uiso 1 1 calc R U . . .
C37 C 0.41426(15) 0.90156(13) 0.88168(12) 0.0305(4) Uani 1 1 d . . . . .
H37 H 0.421923 0.905338 0.942637 0.037 Uiso 1 1 calc R U . . .
C38 C 0.41854(14) 0.81002(12) 0.81018(11) 0.0254(3) Uani 1 1 d . . . . .
C39 C 0.39289(17) 0.96076(13) 0.59452(14) 0.0335(4) Uani 1 1 d . . . . .
C40 C 0.30769(18) 0.96752(15) 0.51664(15) 0.0385(4) Uani 1 1 d . . . . .
H40 H 0.235873 0.919450 0.480999 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3280(2) 1.04573(17) 0.49059(17) 0.0474(5) Uani 1 1 d . . . . .
C42 C 0.4327(2) 1.11606(16) 0.54635(19) 0.0513(6) Uani 1 1 d . . . . .
H42 H 0.445989 1.170485 0.529971 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5178(2) 1.11017(15) 0.62427(18) 0.0483(5) Uani 1 1 d . . . . .
C44 C 0.49749(18) 1.03038(14) 0.64852(15) 0.0399(4) Uani 1 1 d . . . . .
H44 H 0.555206 1.024102 0.701729 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2392(3) 1.0514(2) 0.40300(19) 0.0602(7) Uani 1 1 d . . . . .
H45A H 0.263808 1.024897 0.349492 0.090 Uiso 1 1 calc R U . . .
H45B H 0.231535 1.123394 0.418293 0.090 Uiso 1 1 calc R U . . .
H45C H 0.164262 1.009583 0.383976 0.090 Uiso 1 1 calc R U . . .
C46 C 0.6318(3) 1.18585(18) 0.6817(2) 0.0669(8) Uani 1 1 d . . . . .
H46A H 0.695446 1.148374 0.691846 0.100 Uiso 1 1 calc R U . . .
H46B H 0.634424 1.233877 0.744576 0.100 Uiso 1 1 calc R U . . .
H46C H 0.639733 1.224621 0.645992 0.100 Uiso 1 1 calc R U . . .
C47 C 0.50308(18) 0.73168(13) 0.91469(13) 0.0352(4) Uani 1 1 d . . . . .
C48 C 0.4569(2) 0.71712(16) 0.97323(15) 0.0460(5) Uani 1 1 d . . . . .
H48 H 0.375132 0.704253 0.953165 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5302(3) 0.72127(18) 1.06231(16) 0.0592(7) Uani 1 1 d . . . . .
C50 C 0.6486(3) 0.7402(2) 1.08865(17) 0.0649(8) Uani 1 1 d . . . . .
H50 H 0.699409 0.743108 1.149213 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6953(2) 0.7551(3) 1.02982(18) 0.0716(9) Uani 1 1 d . . . . .
C52 C 0.6204(2) 0.7515(2) 0.94158(16) 0.0543(6) Uani 1 1 d . . . . .
H52 H 0.650471 0.762667 0.900289 0.065 Uiso 1 1 calc R U . . .
C53 C 0.4832(4) 0.7073(3) 1.1290(2) 0.1086(15) Uani 1 1 d . . . . .
H53A H 0.467290 0.633633 1.113202 0.163 Uiso 1 1 calc R U . . .
H53B H 0.411250 0.733772 1.121119 0.163 Uiso 1 1 calc R U . . .
H53C H 0.540336 0.745207 1.196182 0.163 Uiso 1 1 calc R U . . .
C54 C 0.8253(3) 0.7767(6) 1.0594(3) 0.160(3) Uani 1 1 d . . . . .
H54A H 0.863396 0.745360 1.102976 0.240 Uiso 1 1 calc R U . . .
H54B H 0.854876 0.851582 1.092770 0.240 Uiso 1 1 calc R U . . .
H54C H 0.841560 0.747308 1.001469 0.240 Uiso 1 1 calc R U . . .
C65 C 0.145(2) -0.071(3) 0.031(2) 0.116(5) Uani 0.113(3) 1 d D U P B 1
H65A H 0.143859 -0.008216 0.018470 0.139 Uiso 0.113(3) 1 calc R U P B 1
H65B H 0.095704 -0.130167 -0.031314 0.139 Uiso 0.113(3) 1 calc R U P B 1
Cl1 Cl 0.2885(10) -0.0910(13) 0.0697(9) 0.100(4) Uani 0.113(3) 1 d D U P B 1
Cl2 Cl 0.0860(11) -0.0548(9) 0.1136(10) 0.122(4) Uani 0.113(3) 1 d D U P B 1
C66 C 0.116(4) -0.034(7) 0.049(5) 0.114(5) Uani 0.054(3) 1 d D U P C 2
H66A H 0.091984 0.033685 0.068130 0.137 Uiso 0.054(3) 1 calc R U P C 2
H66B H 0.052371 -0.084431 -0.011661 0.137 Uiso 0.054(3) 1 calc R U P C 2
Cl3 Cl 0.244(2) -0.0214(17) 0.0271(14) 0.116(6) Uani 0.054(3) 1 d D U P C 2
Cl4 Cl 0.147(2) -0.0751(19) 0.1410(16) 0.120(7) Uani 0.054(3) 1 d D U P C 2
C62 C 0.0397(5) -0.0332(4) 0.0181(5) 0.110(2) Uani 0.699(7) 1 d D U P D 4
H62A H 0.040495 -0.024196 0.081232 0.132 Uiso 0.699(7) 1 calc R U P D 4
H62B H 0.005780 -0.106620 -0.028060 0.132 Uiso 0.699(7) 1 calc R U P D 4
C63 C 0.1625(6) -0.0109(5) 0.0308(4) 0.102(2) Uani 0.699(7) 1 d D U P D 4
H63A H 0.196426 0.063066 0.074751 0.123 Uiso 0.699(7) 1 calc R U P D 4
H63B H 0.163175 -0.024108 -0.032831 0.123 Uiso 0.699(7) 1 calc R U P D 4
C64 C 0.2411(9) -0.0800(8) 0.0742(7) 0.133(4) Uani 0.699(7) 1 d D U P D 4
H64A H 0.215584 -0.152436 0.026191 0.200 Uiso 0.699(7) 1 calc R U P D 4
H64B H 0.233260 -0.073652 0.133184 0.200 Uiso 0.699(7) 1 calc R U P D 4
H64C H 0.322464 -0.056050 0.089817 0.200 Uiso 0.699(7) 1 calc R U P D 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.9589(14) . ?
Fe1 N3 1.9590(14) 2_666 ?
Fe1 N1 1.9973(12) 2_666 ?
Fe1 N1 1.9973(12) . ?
Fe1 N2 2.0061(13) 2_666 ?
Fe1 N2 2.0061(13) . ?
O5 N3 1.221(2) . ?
N3 C55 1.495(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C55 C56 1.508(3) . ?
C55 C57 1.510(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 C12 1.3832(19) . ?
O1 C17 1.400(2) . ?
O2 C16 1.382(2) . ?
O2 C25 1.389(2) . ?
O3 C34 1.371(2) . ?
O3 C39 1.390(2) . ?
O4 C38 1.3820(19) . ?
O4 C47 1.390(2) . ?
N1 C4 1.3733(19) . ?
N1 C1 1.3751(19) . ?
N2 C6 1.3744(19) . ?
N2 C9 1.3789(19) . ?
C1 C10 1.393(2) 2_666 ?
C1 C2 1.442(2) . ?
C2 C3 1.346(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.445(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C5 C6 1.393(2) . ?
C5 C11 1.496(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.349(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C10 C33 1.498(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C17 C22 1.378(2) . ?
C17 C18 1.387(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 C23 1.507(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C24 1.512(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C30 1.376(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C31 1.504(4) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 C32 1.508(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.390(2) . ?
C33 C34 1.399(2) . ?
C34 C35 1.395(2) . ?
C35 C36 1.381(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(2) . ?
C37 H37 0.9500 . ?
C39 C40 1.378(3) . ?
C39 C44 1.381(3) . ?
C40 C41 1.397(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 C45 1.500(3) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 C46 1.503(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.369(3) . ?
C47 C48 1.370(3) . ?
C48 C49 1.393(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(4) . ?
C49 C53 1.496(4) . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 C54 1.517(5) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C65 Cl2 1.724(19) . ?
C65 Cl1 1.767(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 Cl4 1.76(2) . ?
C66 Cl3 1.79(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C62 C63 1.497(9) . ?
C62 C62 1.526(13) 2 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.602(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
N3 Fe1 N3 180.00(12) . 2_666 ?
N3 Fe1 N1 89.14(5) . 2_666 ?
N3 Fe1 N1 90.86(5) 2_666 2_666 ?
N3 Fe1 N1 90.86(5) . . ?
N3 Fe1 N1 89.14(5) 2_666 . ?
N1 Fe1 N1 180.00(7) 2_666 . ?
N3 Fe1 N2 91.91(5) . 2_666 ?
N3 Fe1 N2 88.09(5) 2_666 2_666 ?
N1 Fe1 N2 90.31(5) 2_666 2_666 ?
N1 Fe1 N2 89.69(5) . 2_666 ?
N3 Fe1 N2 88.09(5) . . ?
N3 Fe1 N2 91.91(5) 2_666 . ?
N1 Fe1 N2 89.69(5) 2_666 . ?
N1 Fe1 N2 90.31(5) . . ?
N2 Fe1 N2 180.0 2_666 . ?
O5 N3 C55 116.51(16) . . ?
O5 N3 Fe1 119.49(14) . . ?
C55 N3 Fe1 123.78(10) . . ?
C55 N3 H3A 106.4 . . ?
Fe1 N3 H3A 106.4 . . ?
C55 N3 H3B 106.4 . . ?
Fe1 N3 H3B 106.4 . . ?
H3A N3 H3B 106.5 . . ?
N3 C55 C56 109.04(17) . . ?
N3 C55 C57 108.53(17) . . ?
C56 C55 C57 114.8(2) . . ?
N3 C55 H55 108.1 . . ?
C56 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C12 O1 C17 115.63(13) . . ?
C16 O2 C25 117.34(14) . . ?
C34 O3 C39 119.51(13) . . ?
C38 O4 C47 117.05(13) . . ?
C4 N1 C1 105.87(12) . . ?
C4 N1 Fe1 126.84(10) . . ?
C1 N1 Fe1 127.28(10) . . ?
C6 N2 C9 105.39(12) . . ?
C6 N2 Fe1 126.94(10) . . ?
C9 N2 Fe1 127.66(10) . . ?
N1 C1 C10 126.04(13) . 2_666 ?
N1 C1 C2 110.03(13) . . ?
C10 C1 C2 123.90(14) 2_666 . ?
C3 C2 C1 107.08(13) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.07(14) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 126.08(13) . . ?
N1 C4 C3 109.94(13) . . ?
C5 C4 C3 123.97(14) . . ?
C4 C5 C6 124.20(14) . . ?
C4 C5 C11 116.79(13) . . ?
C6 C5 C11 119.01(14) . . ?
N2 C6 C5 125.58(14) . . ?
N2 C6 C7 110.20(13) . . ?
C5 C6 C7 124.22(14) . . ?
C8 C7 C6 107.13(14) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.92(14) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 125.26(14) . . ?
N2 C9 C8 110.32(13) . . ?
C10 C9 C8 124.41(14) . . ?
C9 C10 C1 124.04(14) . 2_666 ?
C9 C10 C33 119.95(14) . . ?
C1 C10 C33 115.96(13) 2_666 . ?
C12 C11 C16 117.12(14) . . ?
C12 C11 C5 121.97(14) . . ?
C16 C11 C5 120.80(14) . . ?
O1 C12 C13 121.98(15) . . ?
O1 C12 C11 116.43(14) . . ?
C13 C12 C11 121.57(15) . . ?
C14 C13 C12 119.16(16) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.94(16) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.18(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
O2 C16 C15 121.26(15) . . ?
O2 C16 C11 116.77(14) . . ?
C15 C16 C11 121.87(16) . . ?
C22 C17 C18 121.64(17) . . ?
C22 C17 O1 118.32(16) . . ?
C18 C17 O1 120.04(15) . . ?
C19 C18 C17 120.04(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 118.13(17) . . ?
C18 C19 C23 120.53(17) . . ?
C20 C19 C23 121.30(18) . . ?
C21 C20 C19 121.88(18) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.15(17) . . ?
C20 C21 C24 121.40(19) . . ?
C22 C21 C24 119.38(19) . . ?
C17 C22 C21 119.15(17) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C21 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C30 C25 C26 121.60(18) . . ?
C30 C25 O2 116.84(17) . . ?
C26 C25 O2 121.52(17) . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 118.8(2) . . ?
C28 C27 C31 121.3(2) . . ?
C26 C27 C31 120.0(2) . . ?
C27 C28 C29 122.1(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 118.3(2) . . ?
C28 C29 C32 121.2(2) . . ?
C30 C29 C32 120.5(3) . . ?
C25 C30 C29 119.9(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.50(14) . . ?
C38 C33 C10 120.93(13) . . ?
C34 C33 C10 121.17(14) . . ?
O3 C34 C35 123.37(14) . . ?
O3 C34 C33 115.12(13) . . ?
C35 C34 C33 121.49(15) . . ?
C36 C35 C34 119.10(15) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 121.25(15) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.58(16) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
O4 C38 C33 116.13(13) . . ?
O4 C38 C37 121.83(15) . . ?
C33 C38 C37 122.01(15) . . ?
C40 C39 C44 121.61(17) . . ?
C40 C39 O3 116.72(17) . . ?
C44 C39 O3 121.44(17) . . ?
C39 C40 C41 119.4(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 C45 121.2(2) . . ?
C40 C41 C45 120.4(2) . . ?
C43 C42 C41 122.61(19) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 118.5(2) . . ?
C42 C43 C46 121.4(2) . . ?
C44 C43 C46 120.1(2) . . ?
C39 C44 C43 119.5(2) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 121.81(19) . . ?
C52 C47 O4 118.80(18) . . ?
C48 C47 O4 119.30(19) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 118.2(2) . . ?
C50 C49 C53 120.4(3) . . ?
C48 C49 C53 121.3(3) . . ?
C51 C50 C49 122.1(2) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 118.6(3) . . ?
C50 C51 C54 122.0(3) . . ?
C52 C51 C54 119.4(3) . . ?
C47 C52 C51 119.5(2) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2 C65 Cl1 113.1(15) . . ?
Cl2 C65 H65A 109.0 . . ?
Cl1 C65 H65A 109.0 . . ?
Cl2 C65 H65B 109.0 . . ?
Cl1 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
Cl4 C66 Cl3 109.3(17) . . ?
Cl4 C66 H66A 109.8 . . ?
Cl3 C66 H66A 109.8 . . ?
Cl4 C66 H66B 109.8 . . ?
Cl3 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C63 C62 C62 115.8(7) . 2 ?
C63 C62 H62A 108.3 . . ?
C62 C62 H62A 108.3 2 . ?
C63 C62 H62B 108.3 . . ?
C62 C62 H62B 108.3 2 . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 112.4(8) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
O5 N3 C55 C56 -60.5(2) . . . . ?
Fe1 N3 C55 C56 124.88(17) . . . . ?
O5 N3 C55 C57 65.2(2) . . . . ?
Fe1 N3 C55 C57 -109.37(16) . . . . ?
C4 N1 C1 C10 178.89(14) . . . 2_666 ?
Fe1 N1 C1 C10 -0.8(2) . . . 2_666 ?
C4 N1 C1 C2 0.83(16) . . . . ?
Fe1 N1 C1 C2 -178.86(10) . . . . ?
N1 C1 C2 C3 -0.30(18) . . . . ?
C10 C1 C2 C3 -178.41(15) 2_666 . . . ?
C1 C2 C3 C4 -0.34(18) . . . . ?
C1 N1 C4 C5 177.94(14) . . . . ?
Fe1 N1 C4 C5 -2.4(2) . . . . ?
C1 N1 C4 C3 -1.04(16) . . . . ?
Fe1 N1 C4 C3 178.65(10) . . . . ?
C2 C3 C4 N1 0.88(18) . . . . ?
C2 C3 C4 C5 -178.13(15) . . . . ?
N1 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C6 179.48(15) . . . . ?
N1 C4 C5 C11 -178.94(14) . . . . ?
C3 C4 C5 C11 -0.1(2) . . . . ?
C9 N2 C6 C5 177.80(14) . . . . ?
Fe1 N2 C6 C5 -1.3(2) . . . . ?
C9 N2 C6 C7 -1.48(16) . . . . ?
Fe1 N2 C6 C7 179.39(10) . . . . ?
C4 C5 C6 N2 1.3(2) . . . . ?
C11 C5 C6 N2 -179.11(13) . . . . ?
C4 C5 C6 C7 -179.50(15) . . . . ?
C11 C5 C6 C7 0.1(2) . . . . ?
N2 C6 C7 C8 0.95(18) . . . . ?
C5 C6 C7 C8 -178.34(15) . . . . ?
C6 C7 C8 C9 -0.02(18) . . . . ?
C6 N2 C9 C10 -178.90(14) . . . . ?
Fe1 N2 C9 C10 0.2(2) . . . . ?
C6 N2 C9 C8 1.47(16) . . . . ?
Fe1 N2 C9 C8 -179.41(10) . . . . ?
C7 C8 C9 N2 -0.92(18) . . . . ?
C7 C8 C9 C10 179.45(15) . . . . ?
N2 C9 C10 C1 -1.5(2) . . . 2_666 ?
C8 C9 C10 C1 178.11(15) . . . 2_666 ?
N2 C9 C10 C33 -178.78(14) . . . . ?
C8 C9 C10 C33 0.8(2) . . . . ?
C4 C5 C11 C12 103.08(17) . . . . ?
C6 C5 C11 C12 -76.52(19) . . . . ?
C4 C5 C11 C16 -72.97(19) . . . . ?
C6 C5 C11 C16 107.44(17) . . . . ?
C17 O1 C12 C13 -20.2(2) . . . . ?
C17 O1 C12 C11 161.63(14) . . . . ?
C16 C11 C12 O1 -177.49(13) . . . . ?
C5 C11 C12 O1 6.3(2) . . . . ?
C16 C11 C12 C13 4.3(2) . . . . ?
C5 C11 C12 C13 -171.90(14) . . . . ?
O1 C12 C13 C14 -179.44(15) . . . . ?
C11 C12 C13 C14 -1.3(2) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C25 O2 C16 C15 40.2(2) . . . . ?
C25 O2 C16 C11 -143.30(15) . . . . ?
C14 C15 C16 O2 177.17(16) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C12 C11 C16 O2 179.46(14) . . . . ?
C5 C11 C16 O2 -4.3(2) . . . . ?
C12 C11 C16 C15 -4.1(2) . . . . ?
C5 C11 C16 C15 172.16(15) . . . . ?
C12 O1 C17 C22 115.22(17) . . . . ?
C12 O1 C17 C18 -64.0(2) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
O1 C17 C18 C19 178.21(16) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C17 C18 C19 C23 -177.07(18) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C23 C19 C20 C21 177.1(2) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C19 C20 C21 C24 -175.7(2) . . . . ?
C18 C17 C22 C21 1.4(3) . . . . ?
O1 C17 C22 C21 -177.81(16) . . . . ?
C20 C21 C22 C17 -1.4(3) . . . . ?
C24 C21 C22 C17 175.4(2) . . . . ?
C16 O2 C25 C30 -137.26(17) . . . . ?
C16 O2 C25 C26 45.0(2) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
O2 C25 C26 C27 176.41(17) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C25 C26 C27 C31 -179.0(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C31 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C27 C28 C29 C32 178.8(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
O2 C25 C30 C29 -177.44(19) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C32 C29 C30 C25 -178.8(2) . . . . ?
C9 C10 C33 C38 83.30(19) . . . . ?
C1 C10 C33 C38 -94.22(18) 2_666 . . . ?
C9 C10 C33 C34 -104.08(18) . . . . ?
C1 C10 C33 C34 78.40(19) 2_666 . . . ?
C39 O3 C34 C35 24.3(2) . . . . ?
C39 O3 C34 C33 -157.54(15) . . . . ?
C38 C33 C34 O3 -175.46(14) . . . . ?
C10 C33 C34 O3 11.7(2) . . . . ?
C38 C33 C34 C35 2.8(2) . . . . ?
C10 C33 C34 C35 -170.09(15) . . . . ?
O3 C34 C35 C36 177.22(15) . . . . ?
C33 C34 C35 C36 -0.9(2) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C38 1.2(3) . . . . ?
C47 O4 C38 C33 142.38(16) . . . . ?
C47 O4 C38 C37 -39.4(2) . . . . ?
C34 C33 C38 O4 175.45(14) . . . . ?
C10 C33 C38 O4 -11.7(2) . . . . ?
C34 C33 C38 C37 -2.7(2) . . . . ?
C10 C33 C38 C37 170.14(15) . . . . ?
C36 C37 C38 O4 -177.29(15) . . . . ?
C36 C37 C38 C33 0.8(3) . . . . ?
C34 O3 C39 C40 -131.81(17) . . . . ?
C34 O3 C39 C44 53.6(2) . . . . ?
C44 C39 C40 C41 0.9(3) . . . . ?
O3 C39 C40 C41 -173.66(17) . . . . ?
C39 C40 C41 C42 -1.9(3) . . . . ?
C39 C40 C41 C45 176.76(19) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C45 C41 C42 C43 -177.0(2) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C41 C42 C43 C46 178.3(2) . . . . ?
C40 C39 C44 C43 0.3(3) . . . . ?
O3 C39 C44 C43 174.66(17) . . . . ?
C42 C43 C44 C39 -0.6(3) . . . . ?
C46 C43 C44 C39 -179.3(2) . . . . ?
C38 O4 C47 C52 -75.3(2) . . . . ?
C38 O4 C47 C48 108.1(2) . . . . ?
C52 C47 C48 C49 -0.7(3) . . . . ?
O4 C47 C48 C49 175.85(18) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C47 C48 C49 C53 179.1(3) . . . . ?
C48 C49 C50 C51 0.1(4) . . . . ?
C53 C49 C50 C51 -179.0(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C49 C50 C51 C54 179.5(4) . . . . ?
C48 C47 C52 C51 1.3(3) . . . . ?
O4 C47 C52 C51 -175.3(2) . . . . ?
C50 C51 C52 C47 -1.1(4) . . . . ?
C54 C51 C52 C47 179.8(4) . . . . ?
C62 C62 C63 C64 177.0(7) 2 . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.045



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ABM2253
_database_code_depnum_ccdc_archive 'CCDC 2357458'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C119 H107 Fe N5 O10'
_chemical_formula_sum            'C119 H107 Fe N5 O10'
_chemical_formula_weight         1822.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.7311(2)
_cell_length_b                   23.0067(4)
_cell_length_c                   15.9889(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.621(7)
_cell_angle_gamma                90
_cell_volume                     4673.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    8187
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      68.23

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   0.8106
_exptl_transmission_factor_max   0.8385
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.826
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   
'Semi-empirical from equivalents using CrystalClear 2.0'
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-target micro-focus rotating anode'
_diffrn_source_type              Micromax-007HF
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  
'Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            127495
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.371
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8513
_reflns_number_gt                8190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;



_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+2.9943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8513
_refine_ls_number_parameters     682
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.000000 1.000000 0.02144(11) Uani 1 2 d S . P . .
O1 O -0.23621(10) 0.02341(5) 0.69939(7) 0.0276(3) Uani 1 1 d . . . . .
O2 O -0.21823(9) 0.18603(5) 0.88201(7) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.33168(9) -0.03508(5) 0.77757(8) 0.0250(3) Uani 1 1 d . . . . .
O4 O 0.28315(9) 0.14582(5) 0.91014(8) 0.0278(3) Uani 1 1 d . . . . .
O5 O -0.1038(3) -0.10707(16) 0.9685(2) 0.0301(8) Uani 0.5 1 d . U P A 1
O6A O -0.0145(7) -0.0773(5) 0.9317(7) 0.0277(17) Uani 0.5 1 d . U P B 2
N1 N 0.02398(10) 0.03978(6) 0.89230(8) 0.0174(3) Uani 1 1 d . . . . .
N2 N -0.15547(10) 0.01639(6) 0.98500(8) 0.0177(3) Uani 1 1 d . . . . .
N3 N -0.0363(7) -0.0715(5) 0.9453(7) 0.0166(13) Uani 0.5 1 d . U P A 1
C1 C 0.11812(12) 0.04883(7) 0.85646(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.10085(13) 0.07912(8) 0.77808(10) 0.0225(3) Uani 1 1 d . . . . .
H2 H 0.152957 0.090109 0.741136 0.027 Uiso 1 1 calc R U . . .
C3 C -0.00344(13) 0.08889(8) 0.76716(10) 0.0217(3) Uani 1 1 d . . . . .
H3 H -0.038751 0.107820 0.720656 0.026 Uiso 1 1 calc R U . . .
C4 C -0.05144(12) 0.06545(7) 0.83868(10) 0.0186(3) Uani 1 1 d . . . . .
C5 C -0.15826(12) 0.06987(7) 0.85209(10) 0.0178(3) Uani 1 1 d . . . . .
C6 C -0.20624(12) 0.04612(7) 0.91961(10) 0.0183(3) Uani 1 1 d . . . . .
C7 C -0.31789(12) 0.04717(7) 0.92959(10) 0.0212(3) Uani 1 1 d . . . . .
H7 H -0.369823 0.065526 0.893373 0.025 Uiso 1 1 calc R U . . .
C8 C -0.33493(13) 0.01719(8) 1.00004(10) 0.0210(3) Uani 1 1 d . . . . .
H8 H -0.401128 0.009920 1.022276 0.025 Uiso 1 1 calc R U . . .
C9 C -0.23343(13) -0.00172(7) 1.03513(11) 0.0182(3) Uani 1 1 d . . . . .
C10 C -0.22192(12) 0.10487(7) 0.78822(10) 0.0182(3) Uani 1 1 d . . . . .
C11 C -0.25339(12) 0.08215(7) 0.70943(11) 0.0204(3) Uani 1 1 d . . . . .
C12 C -0.29860(12) 0.11714(8) 0.64617(10) 0.0213(3) Uani 1 1 d . . . . .
H12 H -0.318919 0.101103 0.592837 0.026 Uiso 1 1 calc R U . . .
C13 C -0.31379(13) 0.17592(8) 0.66176(11) 0.0235(4) Uani 1 1 d . . . . .
H13 H -0.343083 0.200215 0.618261 0.028 Uiso 1 1 calc R U . . .
C14 C -0.28684(13) 0.19944(8) 0.73972(11) 0.0248(4) Uani 1 1 d . . . . .
H14 H -0.299156 0.239385 0.750553 0.030 Uiso 1 1 calc R U . . .
C15 C -0.24140(12) 0.16365(7) 0.80195(10) 0.0199(3) Uani 1 1 d . . . . .
C16 C -0.25063(15) 0.00196(7) 0.61730(12) 0.0266(4) Uani 1 1 d . . . . .
C17 C -0.17781(15) 0.01520(9) 0.55987(12) 0.0310(4) Uani 1 1 d . . . . .
H17 H -0.117088 0.037390 0.576438 0.037 Uiso 1 1 calc R U . . .
C18 C -0.19371(16) -0.00407(9) 0.47764(14) 0.0323(4) Uani 1 1 d . . . . .
C19 C -0.28313(15) -0.03695(8) 0.45623(12) 0.0301(4) Uani 1 1 d . . . . .
H19 H -0.294986 -0.050010 0.400055 0.036 Uiso 1 1 calc R U . . .
C20 C -0.35548(15) -0.05130(8) 0.51407(12) 0.0292(4) Uani 1 1 d . . . . .
C21 C -0.33863(15) -0.03100(8) 0.59633(11) 0.0276(4) Uani 1 1 d . . . . .
H21 H -0.387286 -0.039856 0.637161 0.033 Uiso 1 1 calc R U . . .
C22 C -0.13274(13) 0.22327(7) 0.89416(11) 0.0244(4) Uani 1 1 d . . . . .
C23 C -0.05145(14) 0.22562(8) 0.84071(12) 0.0271(4) Uani 1 1 d . . . . .
H23 H -0.054486 0.202775 0.791124 0.033 Uiso 1 1 calc R U . . .
C24 C 0.03446(15) 0.26142(8) 0.85969(13) 0.0312(4) Uani 1 1 d . . . . .
C25 C 0.03598(16) 0.29553(10) 0.93162(15) 0.0416(5) Uani 1 1 d . . . . .
H25 H 0.093661 0.320969 0.943988 0.050 Uiso 1 1 calc R U . . .
C26 C -0.04501(16) 0.29316(11) 0.98564(16) 0.0485(6) Uani 1 1 d . . . . .
C27 C -0.13018(15) 0.25658(10) 0.96631(14) 0.0389(5) Uani 1 1 d . . . . .
H27 H -0.186390 0.254487 1.002543 0.047 Uiso 1 1 calc R U . . .
C28 C -0.11806(18) 0.01123(12) 0.41265(15) 0.0469(6) Uani 1 1 d . . . . .
H28A H -0.071292 0.042440 0.433947 0.070 Uiso 1 1 calc R U . . .
H28B H -0.157435 0.024279 0.361429 0.070 Uiso 1 1 calc R U . . .
H28C H -0.076110 -0.023053 0.400203 0.070 Uiso 1 1 calc R U . . .
C29 C -0.45141(18) -0.08706(10) 0.48940(13) 0.0411(5) Uani 1 1 d . . . . .
H29A H -0.469966 -0.082006 0.429418 0.062 Uiso 1 1 calc R U . . .
H29B H -0.510235 -0.074313 0.521581 0.062 Uiso 1 1 calc R U . . .
H29C H -0.436508 -0.128151 0.501117 0.062 Uiso 1 1 calc R U . . .
C30 C 0.12527(16) 0.26197(10) 0.80381(14) 0.0403(5) Uani 1 1 d . . . . .
H30A H 0.159580 0.223825 0.805543 0.060 Uiso 1 1 calc R U . . .
H30B H 0.176085 0.291772 0.823317 0.060 Uiso 1 1 calc R U . . .
H30C H 0.099255 0.270684 0.746174 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0395(2) 0.32807(17) 1.0659(2) 0.0843(12) Uani 1 1 d . . . . .
H31A H -0.016767 0.302845 1.112979 0.126 Uiso 1 1 calc R U . . .
H31B H -0.109168 0.344079 1.075072 0.126 Uiso 1 1 calc R U . . .
H31C H 0.010987 0.359915 1.061570 0.126 Uiso 1 1 calc R U . . .
C32 C 0.21705(12) 0.03262(7) 0.89068(10) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.30953(12) 0.05462(7) 0.84612(10) 0.0191(3) Uani 1 1 d . . . . .
C34 C 0.36418(13) 0.02165(7) 0.78962(10) 0.0204(3) Uani 1 1 d . . . . .
C35 C 0.44347(13) 0.04612(8) 0.74497(11) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.479521 0.023139 0.706582 0.028 Uiso 1 1 calc R U . . .
C36 C 0.46957(13) 0.10404(8) 0.75670(11) 0.0250(4) Uani 1 1 d . . . . .
H36 H 0.523502 0.120689 0.725954 0.030 Uiso 1 1 calc R U . . .
C37 C 0.41838(14) 0.13786(8) 0.81237(11) 0.0258(4) Uani 1 1 d . . . . .
H37 H 0.436768 0.177563 0.820575 0.031 Uiso 1 1 calc R U . . .
C38 C 0.33943(13) 0.11280(8) 0.85623(11) 0.0225(3) Uani 1 1 d . . . . .
C39 C 0.40579(13) -0.07514(7) 0.75213(11) 0.0231(4) Uani 1 1 d . . . . .
C40 C 0.37363(14) -0.11367(8) 0.68927(11) 0.0253(4) Uani 1 1 d . . . . .
H40 H 0.304851 -0.111020 0.662822 0.030 Uiso 1 1 calc R U . . .
C41 C 0.44336(15) -0.15660(8) 0.66500(12) 0.0298(4) Uani 1 1 d . . . . .
C42 C 0.54397(15) -0.15854(8) 0.70373(12) 0.0315(4) Uani 1 1 d . . . . .
H42 H 0.591732 -0.187376 0.686949 0.038 Uiso 1 1 calc R U . . .
C43 C 0.57697(14) -0.11941(8) 0.76654(12) 0.0292(4) Uani 1 1 d . . . . .
C44 C 0.50611(13) -0.07778(8) 0.79151(11) 0.0252(4) Uani 1 1 d . . . . .
H44 H 0.526217 -0.051311 0.835232 0.030 Uiso 1 1 calc R U . . .
C45 C 0.41019(19) -0.19906(9) 0.59653(14) 0.0410(5) Uani 1 1 d . . . . .
H45A H 0.371038 -0.231133 0.620224 0.062 Uiso 1 1 calc R U . . .
H45B H 0.472738 -0.214402 0.571421 0.062 Uiso 1 1 calc R U . . .
H45C H 0.365224 -0.179233 0.553451 0.062 Uiso 1 1 calc R U . . .
C46 C 0.68775(15) -0.12038(10) 0.80610(14) 0.0378(5) Uani 1 1 d . . . . .
H46A H 0.708655 -0.160615 0.818480 0.057 Uiso 1 1 calc R U . . .
H46B H 0.690726 -0.097815 0.858189 0.057 Uiso 1 1 calc R U . . .
H46C H 0.735813 -0.103327 0.767336 0.057 Uiso 1 1 calc R U . . .
C47 C 0.33981(14) 0.17745(7) 0.97136(11) 0.0237(4) Uani 1 1 d . . . . .
C48 C 0.44201(14) 0.16345(8) 0.99984(11) 0.0255(4) Uani 1 1 d . . . . .
H48 H 0.477256 0.131712 0.975906 0.031 Uiso 1 1 calc R U . . .
C49 C 0.49243(14) 0.19609(8) 1.06351(11) 0.0250(4) Uani 1 1 d . . . . .
C50 C 0.43820(15) 0.24183(8) 1.09875(12) 0.0280(4) Uani 1 1 d . . . . .
H50 H 0.472224 0.264145 1.142520 0.034 Uiso 1 1 calc R U . . .
C51 C 0.33494(14) 0.25542(8) 1.07089(12) 0.0282(4) Uani 1 1 d . . . . .
C52 C 0.28601(14) 0.22302(8) 1.00610(11) 0.0259(4) Uani 1 1 d . . . . .
H52 H 0.216185 0.232052 0.985767 0.031 Uiso 1 1 calc R U . . .
C53 C 0.60440(15) 0.18163(8) 1.09184(12) 0.0294(4) Uani 1 1 d . . . . .
H53A H 0.617715 0.140387 1.081399 0.044 Uiso 1 1 calc R U . . .
H53B H 0.615931 0.189689 1.151901 0.044 Uiso 1 1 calc R U . . .
H53C H 0.652454 0.205395 1.060652 0.044 Uiso 1 1 calc R U . . .
C54 C 0.27527(17) 0.30362(9) 1.11057(14) 0.0401(5) Uani 1 1 d . . . . .
H54A H 0.212765 0.287566 1.134914 0.060 Uiso 1 1 calc R U . . .
H54B H 0.253670 0.332544 1.067884 0.060 Uiso 1 1 calc R U . . .
H54C H 0.320577 0.322115 1.154712 0.060 Uiso 1 1 calc R U . . .
C55 C 0.0171(7) -0.0903(5) 0.8730(7) 0.0191(15) Uani 0.5 1 d . U P A 1
C56 C 0.1105(3) -0.12214(17) 0.8795(2) 0.0291(8) Uani 0.5 1 d . U P A 1
H56 H 0.146797 -0.129510 0.932149 0.035 Uiso 0.5 1 calc R U P A 1
C57 C 0.1475(3) -0.14231(18) 0.8059(3) 0.0368(9) Uani 0.5 1 d . U P A 1
H57 H 0.210459 -0.164574 0.808271 0.044 Uiso 0.5 1 calc R U P A 1
C58 C 0.0967(3) -0.13144(18) 0.7293(3) 0.0344(9) Uani 0.5 1 d . U P A 1
H58 H 0.124775 -0.146171 0.679916 0.041 Uiso 0.5 1 calc R U P A 1
C59 C 0.0046(3) -0.09908(18) 0.7236(3) 0.0311(8) Uani 0.5 1 d . U P A 1
H59 H -0.029339 -0.090826 0.670291 0.037 Uiso 0.5 1 calc R U P A 1
C60 C -0.0381(7) -0.0786(6) 0.7966(7) 0.0314(17) Uani 0.5 1 d . U P A 1
H60 H -0.102340 -0.057517 0.794267 0.038 Uiso 0.5 1 calc R U P A 1
C61A C 0.0462(8) -0.0947(6) 0.8618(8) 0.030(2) Uani 0.5 1 d . U P B 2
H61A H 0.116631 -0.075321 0.866506 0.036 Uiso 0.5 1 calc R U P B 2
C62A C 0.0591(3) -0.15941(19) 0.8765(3) 0.0398(9) Uani 0.5 1 d . U P B 2
H62A H 0.117318 -0.167784 0.918772 0.048 Uiso 0.5 1 calc R U P B 2
H62B H 0.071801 -0.180249 0.823874 0.048 Uiso 0.5 1 calc R U P B 2
C63A C -0.0493(3) -0.17548(18) 0.9091(3) 0.0402(10) Uani 0.5 1 d . U P B 2
H63A H -0.105054 -0.176681 0.863121 0.048 Uiso 0.5 1 calc R U P B 2
H63B H -0.046752 -0.213280 0.938797 0.048 Uiso 0.5 1 calc R U P B 2
C64A C -0.0655(4) -0.1260(2) 0.9681(4) 0.0331(12) Uani 0.5 1 d . U P B 2
H64A H -0.141390 -0.118171 0.972467 0.040 Uiso 0.5 1 calc R U P B 2
H64B H -0.033140 -0.134645 1.024654 0.040 Uiso 0.5 1 calc R U P B 2
C65A C -0.0091(8) -0.0801(6) 0.7792(7) 0.038(2) Uani 0.5 1 d . U P B 2
H65A H 0.038960 -0.086104 0.734441 0.057 Uiso 0.5 1 calc R U P B 2
H65B H -0.031766 -0.039440 0.779369 0.057 Uiso 0.5 1 calc R U P B 2
H65C H -0.070706 -0.105369 0.769609 0.057 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.906(11) 3_557 ?
Fe1 N3 1.906(11) . ?
Fe1 N1 1.9905(14) 3_557 ?
Fe1 N1 1.9906(14) . ?
Fe1 N2 2.0143(13) 3_557 ?
Fe1 N2 2.0143(13) . ?
Fe1 O6A 2.088(10) 3_557 ?
Fe1 O6A 2.088(10) . ?
O1 C11 1.380(2) . ?
O1 C16 1.403(2) . ?
O2 C22 1.389(2) . ?
O2 C15 1.394(2) . ?
O3 C34 1.379(2) . ?
O3 C39 1.398(2) . ?
O4 C38 1.383(2) . ?
O4 C47 1.385(2) . ?
O5 N3 1.259(12) . ?
O6A C64A 1.436(12) . ?
O6A C61A 1.455(9) . ?
N1 C1 1.377(2) . ?
N1 C4 1.379(2) . ?
N2 C6 1.376(2) . ?
N2 C9 1.379(2) . ?
N3 C55 1.446(8) . ?
C1 C32 1.392(2) . ?
C1 C2 1.439(2) . ?
C2 C3 1.347(2) . ?
C3 C4 1.435(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.386(2) . ?
C5 C10 1.498(2) . ?
C6 C7 1.441(2) . ?
C7 C8 1.350(2) . ?
C8 C9 1.443(2) . ?
C9 C32 1.387(2) 3_557 ?
C10 C15 1.395(2) . ?
C10 C11 1.399(2) . ?
C11 C12 1.389(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.382(3) . ?
C14 C15 1.389(2) . ?
C16 C21 1.377(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.392(3) . ?
C18 C28 1.502(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.399(3) . ?
C20 C29 1.504(3) . ?
C22 C27 1.384(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.391(3) . ?
C24 C30 1.505(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.511(3) . ?
C32 C33 1.502(2) . ?
C33 C34 1.398(2) . ?
C33 C38 1.398(2) . ?
C34 C35 1.392(2) . ?
C35 C36 1.383(3) . ?
C36 C37 1.377(3) . ?
C37 C38 1.387(2) . ?
C39 C40 1.383(2) . ?
C39 C44 1.389(2) . ?
C40 C41 1.399(3) . ?
C41 C42 1.388(3) . ?
C41 C45 1.507(3) . ?
C42 C43 1.394(3) . ?
C43 C44 1.391(3) . ?
C43 C46 1.509(3) . ?
C47 C52 1.388(2) . ?
C47 C48 1.389(2) . ?
C48 C49 1.389(2) . ?
C49 C50 1.397(3) . ?
C49 C53 1.505(3) . ?
C50 C51 1.397(3) . ?
C51 C52 1.391(3) . ?
C51 C54 1.507(3) . ?
C55 C56 1.394(9) . ?
C55 C60 1.396(15) . ?
C56 C57 1.374(6) . ?
C57 C58 1.371(6) . ?
C58 C59 1.387(6) . ?
C59 C60 1.400(9) . ?
C61A C65A 1.494(17) . ?
C61A C62A 1.515(14) . ?
C62A C63A 1.551(6) . ?
C63A C64A 1.501(7) . ?

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
N3 Fe1 N3 180.0 3_557 . ?
N3 Fe1 N1 92.6(4) 3_557 3_557 ?
N3 Fe1 N1 87.4(4) . 3_557 ?
N3 Fe1 N1 87.4(4) 3_557 . ?
N3 Fe1 N1 92.6(4) . . ?
N1 Fe1 N1 180.0 3_557 . ?
N3 Fe1 N2 84.2(3) 3_557 3_557 ?
N3 Fe1 N2 95.8(3) . 3_557 ?
N1 Fe1 N2 90.81(5) 3_557 3_557 ?
N1 Fe1 N2 89.19(5) . 3_557 ?
N3 Fe1 N2 95.8(3) 3_557 . ?
N3 Fe1 N2 84.2(3) . . ?
N1 Fe1 N2 89.19(5) 3_557 . ?
N1 Fe1 N2 90.81(5) . . ?
N2 Fe1 N2 180.0 3_557 . ?
N3 Fe1 O6A 9.8(4) 3_557 3_557 ?
N3 Fe1 O6A 170.2(4) . 3_557 ?
N1 Fe1 O6A 87.3(3) 3_557 3_557 ?
N1 Fe1 O6A 92.7(3) . 3_557 ?
N2 Fe1 O6A 92.5(2) 3_557 3_557 ?
N2 Fe1 O6A 87.5(2) . 3_557 ?
N1 Fe1 O6A 92.7(3) 3_557 . ?
N1 Fe1 O6A 87.3(3) . . ?
N2 Fe1 O6A 87.5(2) 3_557 . ?
N2 Fe1 O6A 92.5(2) . . ?
O6A Fe1 O6A 180.0 3_557 . ?
C11 O1 C16 116.16(13) . . ?
C22 O2 C15 118.35(13) . . ?
C34 O3 C39 117.55(13) . . ?
C38 O4 C47 117.51(13) . . ?
C64A O6A C61A 111.8(8) . . ?
C64A O6A Fe1 118.7(6) . . ?
C61A O6A Fe1 127.0(8) . . ?
C1 N1 C4 105.47(13) . . ?
C1 N1 Fe1 127.94(10) . . ?
C4 N1 Fe1 126.58(11) . . ?
C6 N2 C9 105.73(13) . . ?
C6 N2 Fe1 126.47(11) . . ?
C9 N2 Fe1 127.74(11) . . ?
O5 N3 C55 113.9(9) . . ?
O5 N3 Fe1 125.2(7) . . ?
C55 N3 Fe1 120.8(8) . . ?
N1 C1 C32 125.86(15) . . ?
N1 C1 C2 110.29(14) . . ?
C32 C1 C2 123.84(15) . . ?
C3 C2 C1 106.79(15) . . ?
C2 C3 C4 107.44(14) . . ?
N1 C4 C5 125.70(15) . . ?
N1 C4 C3 109.97(14) . . ?
C5 C4 C3 124.31(15) . . ?
C6 C5 C4 124.99(15) . . ?
C6 C5 C10 119.79(14) . . ?
C4 C5 C10 115.19(14) . . ?
N2 C6 C5 125.37(14) . . ?
N2 C6 C7 110.09(14) . . ?
C5 C6 C7 124.50(14) . . ?
C8 C7 C6 107.20(14) . . ?
C7 C8 C9 106.94(15) . . ?
N2 C9 C32 125.24(15) . 3_557 ?
N2 C9 C8 110.04(14) . . ?
C32 C9 C8 124.71(15) 3_557 . ?
C15 C10 C11 117.40(15) . . ?
C15 C10 C5 120.52(14) . . ?
C11 C10 C5 121.67(14) . . ?
O1 C11 C12 122.98(15) . . ?
O1 C11 C10 115.60(14) . . ?
C12 C11 C10 121.42(15) . . ?
C11 C12 C13 119.27(16) . . ?
C14 C13 C12 120.86(15) . . ?
C13 C14 C15 118.83(16) . . ?
C14 C15 O2 119.54(15) . . ?
C14 C15 C10 122.15(15) . . ?
O2 C15 C10 118.25(14) . . ?
C21 C16 C17 122.02(17) . . ?
C21 C16 O1 118.55(17) . . ?
C17 C16 O1 119.42(17) . . ?
C16 C17 C18 119.69(18) . . ?
C17 C18 C19 118.30(19) . . ?
C17 C18 C28 121.19(19) . . ?
C19 C18 C28 120.49(19) . . ?
C20 C19 C18 122.22(18) . . ?
C19 C20 C21 118.62(17) . . ?
C19 C20 C29 121.20(17) . . ?
C21 C20 C29 120.17(18) . . ?
C16 C21 C20 119.13(18) . . ?
C27 C22 C23 120.92(17) . . ?
C27 C22 O2 115.80(16) . . ?
C23 C22 O2 123.20(16) . . ?
C22 C23 C24 119.87(17) . . ?
C23 C24 C25 119.03(18) . . ?
C23 C24 C30 119.98(18) . . ?
C25 C24 C30 120.98(18) . . ?
C26 C25 C24 121.35(19) . . ?
C25 C26 C27 118.99(19) . . ?
C25 C26 C31 120.7(2) . . ?
C27 C26 C31 120.2(2) . . ?
C22 C27 C26 119.81(19) . . ?
C9 C32 C1 123.83(15) 3_557 . ?
C9 C32 C33 119.89(14) 3_557 . ?
C1 C32 C33 116.11(14) . . ?
C34 C33 C38 116.80(15) . . ?
C34 C33 C32 124.11(15) . . ?
C38 C33 C32 118.92(14) . . ?
O3 C34 C35 122.15(15) . . ?
O3 C34 C33 116.51(14) . . ?
C35 C34 C33 121.25(16) . . ?
C36 C35 C34 119.73(16) . . ?
C37 C36 C35 120.84(16) . . ?
C36 C37 C38 118.66(17) . . ?
O4 C38 C37 120.49(16) . . ?
O4 C38 C33 116.75(15) . . ?
C37 C38 C33 122.71(16) . . ?
C40 C39 C44 121.54(16) . . ?
C40 C39 O3 117.38(15) . . ?
C44 C39 O3 121.01(16) . . ?
C39 C40 C41 119.35(17) . . ?
C42 C41 C40 118.87(17) . . ?
C42 C41 C45 120.77(18) . . ?
C40 C41 C45 120.35(18) . . ?
C41 C42 C43 121.90(17) . . ?
C44 C43 C42 118.69(17) . . ?
C44 C43 C46 119.71(18) . . ?
C42 C43 C46 121.58(17) . . ?
C39 C44 C43 119.62(17) . . ?
O4 C47 C52 115.57(15) . . ?
O4 C47 C48 123.04(16) . . ?
C52 C47 C48 121.32(16) . . ?
C47 C48 C49 119.66(17) . . ?
C48 C49 C50 119.06(17) . . ?
C48 C49 C53 119.07(16) . . ?
C50 C49 C53 121.86(16) . . ?
C51 C50 C49 121.28(17) . . ?
C52 C51 C50 119.07(17) . . ?
C52 C51 C54 119.60(17) . . ?
C50 C51 C54 121.32(17) . . ?
C47 C52 C51 119.59(17) . . ?
C56 C55 C60 123.1(8) . . ?
C56 C55 N3 122.7(9) . . ?
C60 C55 N3 113.9(9) . . ?
C57 C56 C55 116.7(5) . . ?
C58 C57 C56 122.3(4) . . ?
C57 C58 C59 120.4(4) . . ?
C58 C59 C60 119.8(5) . . ?
C55 C60 C59 117.6(8) . . ?
O6A C61A C65A 112.0(8) . . ?
O6A C61A C62A 102.1(8) . . ?
C65A C61A C62A 113.4(10) . . ?
C61A C62A C63A 101.3(4) . . ?
C64A C63A C62A 101.0(4) . . ?
O6A C64A C63A 104.8(5) . . ?

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
C4 N1 C1 C32 176.96(16) . . . . ?
Fe1 N1 C1 C32 -1.6(2) . . . . ?
C4 N1 C1 C2 -1.69(18) . . . . ?
Fe1 N1 C1 C2 179.70(11) . . . . ?
N1 C1 C2 C3 0.68(19) . . . . ?
C32 C1 C2 C3 -178.01(16) . . . . ?
C1 C2 C3 C4 0.61(19) . . . . ?
C1 N1 C4 C5 -176.20(16) . . . . ?
Fe1 N1 C4 C5 2.4(2) . . . . ?
C1 N1 C4 C3 2.06(18) . . . . ?
Fe1 N1 C4 C3 -179.30(11) . . . . ?
C2 C3 C4 N1 -1.71(19) . . . . ?
C2 C3 C4 C5 176.58(16) . . . . ?
N1 C4 C5 C6 -3.8(3) . . . . ?
C3 C4 C5 C6 178.15(16) . . . . ?
N1 C4 C5 C10 174.29(15) . . . . ?
C3 C4 C5 C10 -3.7(2) . . . . ?
C9 N2 C6 C5 -177.09(15) . . . . ?
Fe1 N2 C6 C5 0.3(2) . . . . ?
C9 N2 C6 C7 0.66(17) . . . . ?
Fe1 N2 C6 C7 178.03(11) . . . . ?
C4 C5 C6 N2 2.4(3) . . . . ?
C10 C5 C6 N2 -175.67(15) . . . . ?
C4 C5 C6 C7 -175.06(16) . . . . ?
C10 C5 C6 C7 6.9(2) . . . . ?
N2 C6 C7 C8 -1.13(19) . . . . ?
C5 C6 C7 C8 176.64(16) . . . . ?
C6 C7 C8 C9 1.09(19) . . . . ?
C6 N2 C9 C32 -178.83(15) . . . 3_557 ?
Fe1 N2 C9 C32 3.8(2) . . . 3_557 ?
C6 N2 C9 C8 0.03(17) . . . . ?
Fe1 N2 C9 C8 -177.30(11) . . . . ?
C7 C8 C9 N2 -0.73(19) . . . . ?
C7 C8 C9 C32 178.14(16) . . . 3_557 ?
C6 C5 C10 C15 83.5(2) . . . . ?
C4 C5 C10 C15 -94.69(18) . . . . ?
C6 C5 C10 C11 -103.96(19) . . . . ?
C4 C5 C10 C11 77.8(2) . . . . ?
C16 O1 C11 C12 10.2(2) . . . . ?
C16 O1 C11 C10 -169.62(15) . . . . ?
C15 C10 C11 O1 -177.72(14) . . . . ?
C5 C10 C11 O1 9.5(2) . . . . ?
C15 C10 C11 C12 2.4(2) . . . . ?
C5 C10 C11 C12 -170.31(15) . . . . ?
O1 C11 C12 C13 179.55(15) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C14 -1.5(2) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C13 C14 C15 O2 -177.05(15) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C22 O2 C15 C14 -73.9(2) . . . . ?
C22 O2 C15 C10 108.79(17) . . . . ?
C11 C10 C15 C14 -2.2(2) . . . . ?
C5 C10 C15 C14 170.61(15) . . . . ?
C11 C10 C15 O2 175.03(14) . . . . ?
C5 C10 C15 O2 -12.1(2) . . . . ?
C11 O1 C16 C21 -106.55(19) . . . . ?
C11 O1 C16 C17 72.3(2) . . . . ?
C21 C16 C17 C18 1.3(3) . . . . ?
O1 C16 C17 C18 -177.57(17) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C16 C17 C18 C28 177.9(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C28 C18 C19 C20 -179.1(2) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C18 C19 C20 C29 -179.82(19) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
O1 C16 C21 C20 178.23(16) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C29 C20 C21 C16 -179.59(18) . . . . ?
C15 O2 C22 C27 162.60(16) . . . . ?
C15 O2 C22 C23 -20.6(2) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
O2 C22 C23 C24 -176.10(16) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C22 C23 C24 C30 177.15(18) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C30 C24 C25 C26 -176.8(2) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C24 C25 C26 C31 176.7(3) . . . . ?
C23 C22 C27 C26 0.2(3) . . . . ?
O2 C22 C27 C26 177.0(2) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C31 C26 C27 C22 -177.8(3) . . . . ?
N1 C1 C32 C9 3.8(3) . . . 3_557 ?
C2 C1 C32 C9 -177.76(16) . . . 3_557 ?
N1 C1 C32 C33 -171.52(15) . . . . ?
C2 C1 C32 C33 7.0(2) . . . . ?
C9 C32 C33 C34 85.3(2) 3_557 . . . ?
C1 C32 C33 C34 -99.24(19) . . . . ?
C9 C32 C33 C38 -99.53(19) 3_557 . . . ?
C1 C32 C33 C38 75.94(19) . . . . ?
C39 O3 C34 C35 29.5(2) . . . . ?
C39 O3 C34 C33 -153.80(15) . . . . ?
C38 C33 C34 O3 -177.64(14) . . . . ?
C32 C33 C34 O3 -2.4(2) . . . . ?
C38 C33 C34 C35 -0.9(2) . . . . ?
C32 C33 C34 C35 174.42(15) . . . . ?
O3 C34 C35 C36 176.96(15) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C47 O4 C38 C37 -53.3(2) . . . . ?
C47 O4 C38 C33 129.38(16) . . . . ?
C36 C37 C38 O4 -177.33(15) . . . . ?
C36 C37 C38 C33 -0.1(3) . . . . ?
C34 C33 C38 O4 178.05(14) . . . . ?
C32 C33 C38 O4 2.5(2) . . . . ?
C34 C33 C38 C37 0.7(2) . . . . ?
C32 C33 C38 C37 -174.79(15) . . . . ?
C34 O3 C39 C40 -136.18(16) . . . . ?
C34 O3 C39 C44 46.9(2) . . . . ?
C44 C39 C40 C41 0.4(3) . . . . ?
O3 C39 C40 C41 -176.51(15) . . . . ?
C39 C40 C41 C42 -1.3(3) . . . . ?
C39 C40 C41 C45 -179.91(17) . . . . ?
C40 C41 C42 C43 0.7(3) . . . . ?
C45 C41 C42 C43 179.30(18) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C41 C42 C43 C46 -177.68(18) . . . . ?
C40 C39 C44 C43 1.1(3) . . . . ?
O3 C39 C44 C43 177.91(15) . . . . ?
C42 C43 C44 C39 -1.7(3) . . . . ?
C46 C43 C44 C39 176.84(17) . . . . ?
C38 O4 C47 C52 160.43(16) . . . . ?
C38 O4 C47 C48 -22.6(2) . . . . ?
O4 C47 C48 C49 -177.78(16) . . . . ?
C52 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C50 1.2(3) . . . . ?
C47 C48 C49 C53 -178.04(16) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C53 C49 C50 C51 178.88(17) . . . . ?
C49 C50 C51 C52 -0.8(3) . . . . ?
C49 C50 C51 C54 178.18(18) . . . . ?
O4 C47 C52 C51 176.89(16) . . . . ?
C48 C47 C52 C51 -0.1(3) . . . . ?
C50 C51 C52 C47 1.0(3) . . . . ?
C54 C51 C52 C47 -177.97(18) . . . . ?
O5 N3 C55 C56 -90.9(11) . . . . ?
Fe1 N3 C55 C56 86.9(11) . . . . ?
O5 N3 C55 C60 83.4(12) . . . . ?
Fe1 N3 C55 C60 -98.9(11) . . . . ?
C60 C55 C56 C57 -0.1(12) . . . . ?
N3 C55 C56 C57 173.6(8) . . . . ?
C55 C56 C57 C58 0.8(7) . . . . ?
C56 C57 C58 C59 0.0(6) . . . . ?
C57 C58 C59 C60 -1.6(8) . . . . ?
C56 C55 C60 C59 -1.4(15) . . . . ?
N3 C55 C60 C59 -175.6(9) . . . . ?
C58 C59 C60 C55 2.2(13) . . . . ?
C64A O6A C61A C65A 103.0(11) . . . . ?
Fe1 O6A C61A C65A -95.2(12) . . . . ?
C64A O6A C61A C62A -18.6(11) . . . . ?
Fe1 O6A C61A C62A 143.1(8) . . . . ?
O6A C61A C62A C63A 37.4(9) . . . . ?
C65A C61A C62A C63A -83.2(7) . . . . ?
C61A C62A C63A C64A -43.0(7) . . . . ?
C61A O6A C64A C63A -9.0(10) . . . . ?
Fe1 O6A C64A C63A -172.5(5) . . . . ?
C62A C63A C64A O6A 32.0(6) . . . . ?

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
C65A^b H65B^b N1 0.98 2.63 3.311(12) 126.7 . yes

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.050



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abm3295
_database_code_depnum_ccdc_archive 'CCDC 2341278'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C51 H43 Fe N5 O2'
_chemical_formula_sum            'C51 H43 Fe N6 O'
_chemical_formula_weight         811.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.4128(9)
_cell_length_b                   15.7751(10)
_cell_length_c                   18.9793(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.719(7)
_cell_angle_gamma                90
_cell_volume                     4002.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56915
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 3857 images x 5 sec / 30 sec @ 42.00mm; 1.0 deg omega scans; 40kV/30mA 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            103181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         4.335
_diffrn_ambient_temperature      85.15
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7093
_reflns_number_total             7302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+8.9125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O2, O2A}
3. Rigid bond restraints
 O2, C48, C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2A, C48A, C49A, C50A, C51A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O2 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) = Uanis(O2A)
5. Same fragment restrains
{O2, C51, C50, C49, C48} sigma for 1-2: 0.02, 1-3: 0.04
{O2A, C48A, C49A, C50A, C51A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C48, C49, C50, C51}
6. Others
 Sof(O2A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(O2)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C45(H45)
7.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C48A(H48C,
 H48D), C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
7.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25988(3) 0.54208(3) 0.23844(2) 0.01649(15) Uani 1 1 d . . . . .
O1 O 0.2459(2) 0.46265(17) 0.11294(14) 0.0409(6) Uani 1 1 d . . . . .
N6 N 0.16790(17) 0.49070(15) 0.30534(12) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.34935(18) 0.44163(16) 0.25126(13) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.35569(17) 0.59700(15) 0.17815(13) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.17170(18) 0.64453(15) 0.22868(12) 0.0183(5) Uani 1 1 d . . . . .
N5 N 0.19735(19) 0.49261(16) 0.15795(13) 0.0239(6) Uani 1 1 d . . . . .
C52 C 0.1821(2) 0.41691(18) 0.34340(15) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.2615(2) 0.36086(19) 0.33888(16) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.3360(2) 0.37116(19) 0.29228(15) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.4098(2) 0.30822(19) 0.28067(16) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.415674 0.253891 0.302208 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4693(2) 0.34049(19) 0.23343(16) 0.0229(6) Uani 1 1 d . . . . .
H5 H 0.524429 0.312957 0.214917 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4333(2) 0.42470(19) 0.21635(15) 0.0192(6) Uani 1 1 d . . . . .
C7 C 0.4800(2) 0.48157(19) 0.17389(15) 0.0193(6) Uani 1 1 d . . . . .
C8 C 0.4434(2) 0.56245(19) 0.15736(15) 0.0194(6) Uani 1 1 d . . . . .
C9 C 0.4913(2) 0.62179(19) 0.11363(15) 0.0209(6) Uani 1 1 d . . . . .
H9 H 0.553747 0.614244 0.094176 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4313(2) 0.68999(18) 0.10537(15) 0.0206(6) Uani 1 1 d . . . . .
H10 H 0.442772 0.738954 0.078027 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3470(2) 0.67517(18) 0.14545(15) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.2666(2) 0.73104(18) 0.14900(15) 0.0195(6) Uani 1 1 d . . . . .
C13 C 0.1860(2) 0.71648(18) 0.18930(15) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.1051(2) 0.77531(19) 0.19599(16) 0.0232(6) Uani 1 1 d . . . . .
H14 H 0.097989 0.829625 0.174562 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0417(2) 0.73892(19) 0.23827(16) 0.0235(6) Uani 1 1 d . . . . .
H15 H -0.018841 0.762664 0.252032 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0825(2) 0.65733(18) 0.25879(15) 0.0197(6) Uani 1 1 d . . . . .
C17 C 0.0378(2) 0.60106(18) 0.30326(15) 0.0187(6) Uani 1 1 d . . . . .
C18 C 0.0795(2) 0.52448(19) 0.32584(15) 0.0188(6) Uani 1 1 d . . . . .
C19 C 0.0379(2) 0.46995(19) 0.37666(16) 0.0217(6) Uani 1 1 d . . . . .
H19 H -0.023218 0.478206 0.397654 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1023(2) 0.40485(19) 0.38883(16) 0.0225(6) Uani 1 1 d . . . . .
H20 H 0.096173 0.359605 0.421229 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2708(2) 0.28668(19) 0.38835(17) 0.0249(7) Uani 1 1 d . . . . .
C22 C 0.2075(3) 0.2173(2) 0.3814(2) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.155533 0.215793 0.344245 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2198(3) 0.1493(2) 0.4286(3) 0.0480(11) Uani 1 1 d . . . . .
H23 H 0.177008 0.101345 0.422723 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2931(3) 0.1513(2) 0.4835(2) 0.0428(10) Uani 1 1 d . . . . .
H24 H 0.300562 0.105239 0.515734 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3554(3) 0.2200(2) 0.49167(18) 0.0357(8) Uani 1 1 d . . . . .
H25 H 0.406148 0.221507 0.529645 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3447(3) 0.2876(2) 0.44451(16) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.388307 0.334984 0.450657 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5760(2) 0.45513(18) 0.14480(16) 0.0202(6) Uani 1 1 d . . . . .
C28 C 0.6630(2) 0.4439(2) 0.18953(17) 0.0280(7) Uani 1 1 d . . . . .
H28 H 0.661507 0.453507 0.238853 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7517(2) 0.4191(2) 0.16285(18) 0.0335(8) Uani 1 1 d . . . . .
H29 H 0.809860 0.410260 0.194001 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7554(2) 0.4070(2) 0.09079(18) 0.0304(7) Uani 1 1 d . . . . .
H30 H 0.816469 0.391035 0.072435 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6702(2) 0.4184(2) 0.04563(17) 0.0257(7) Uani 1 1 d . . . . .
H31 H 0.672664 0.410598 -0.003827 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5810(2) 0.44106(19) 0.07274(16) 0.0210(6) Uani 1 1 d . . . . .
H32 H 0.522254 0.447126 0.041578 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2640(2) 0.81112(18) 0.10585(16) 0.0213(6) Uani 1 1 d . . . . .
C34 C 0.3353(3) 0.8750(2) 0.11896(17) 0.0275(7) Uani 1 1 d . . . . .
H34 H 0.388606 0.866997 0.154469 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3289(3) 0.9500(2) 0.0806(2) 0.0347(8) Uani 1 1 d . . . . .
H35 H 0.377795 0.992933 0.090145 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2517(3) 0.9627(2) 0.0286(2) 0.0350(8) Uani 1 1 d . . . . .
H36 H 0.247509 1.014215 0.002543 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1808(3) 0.9000(2) 0.01470(19) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.127534 0.908460 -0.020819 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1872(2) 0.8248(2) 0.05261(17) 0.0286(7) Uani 1 1 d . . . . .
H38 H 0.138676 0.781785 0.042248 0.034 Uiso 1 1 calc R U . . .
C39 C -0.0622(2) 0.62517(18) 0.32679(16) 0.0212(6) Uani 1 1 d . . . . .
C40 C -0.0711(3) 0.6679(2) 0.38978(18) 0.0340(8) Uani 1 1 d . . . . .
H40 H -0.012753 0.680182 0.419859 0.041 Uiso 1 1 calc R U . . .
C41 C -0.1636(3) 0.6930(2) 0.40952(19) 0.0364(8) Uani 1 1 d . . . . .
H41 H -0.168606 0.721628 0.453121 0.044 Uiso 1 1 calc R U . . .
C42 C -0.2487(3) 0.6763(2) 0.3657(2) 0.0347(8) Uani 1 1 d . . . . .
H42 H -0.312154 0.695011 0.378328 0.042 Uiso 1 1 calc R U . . .
C43 C -0.2414(3) 0.6324(3) 0.3035(2) 0.0448(10) Uani 1 1 d . . . . .
H43 H -0.299841 0.620198 0.273559 0.054 Uiso 1 1 calc R U . . .
C44 C -0.1482(3) 0.6061(2) 0.2847(2) 0.0365(8) Uani 1 1 d . . . . .
H44 H -0.143697 0.574574 0.242419 0.044 Uiso 1 1 calc R U . . .
C45 C 0.0880(3) 0.4918(3) 0.1435(2) 0.0432(9) Uani 1 1 d . . . . .
H45 H 0.056755 0.512991 0.186146 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0590(4) 0.5488(3) 0.0828(3) 0.0701(17) Uani 1 1 d . . . . .
H46A H 0.073147 0.607714 0.096602 0.105 Uiso 1 1 calc R U . . .
H46B H -0.012593 0.542397 0.068905 0.105 Uiso 1 1 calc R U . . .
H46C H 0.097408 0.533861 0.042788 0.105 Uiso 1 1 calc R U . . .
C47 C 0.0557(4) 0.4016(3) 0.1296(3) 0.0584(12) Uani 1 1 d . . . . .
H47A H -0.016584 0.396845 0.133228 0.088 Uiso 1 1 calc R U . . .
H47B H 0.091046 0.364283 0.164606 0.088 Uiso 1 1 calc R U . . .
H47C H 0.071464 0.384951 0.082076 0.088 Uiso 1 1 calc R U . . .
O2 O 0.33714(16) 0.59730(16) 0.32694(12) 0.0321(5) Uani 0.791(9) 1 d D U P A 1
C48 C 0.3049(5) 0.6732(4) 0.3638(4) 0.0436(18) Uani 0.791(9) 1 d D U P A 1
H48A H 0.240087 0.662509 0.383743 0.052 Uiso 0.791(9) 1 calc R U P A 1
H48B H 0.296407 0.721461 0.330527 0.052 Uiso 0.791(9) 1 calc R U P A 1
C49 C 0.3838(5) 0.6932(5) 0.4219(4) 0.0421(15) Uani 0.791(9) 1 d D U P A 1
H49A H 0.355996 0.691248 0.468598 0.050 Uiso 0.791(9) 1 calc R U P A 1
H49B H 0.412701 0.750109 0.415147 0.050 Uiso 0.791(9) 1 calc R U P A 1
C50 C 0.4642(4) 0.6224(3) 0.4157(3) 0.0394(13) Uani 0.791(9) 1 d D U P A 1
H50A H 0.532694 0.645061 0.425753 0.047 Uiso 0.791(9) 1 calc R U P A 1
H50B H 0.453828 0.574739 0.448177 0.047 Uiso 0.791(9) 1 calc R U P A 1
C51 C 0.4458(3) 0.5957(4) 0.3399(3) 0.0344(12) Uani 0.791(9) 1 d D U P A 1
H51A H 0.477333 0.635739 0.308290 0.041 Uiso 0.791(9) 1 calc R U P A 1
H51B H 0.472310 0.538097 0.332744 0.041 Uiso 0.791(9) 1 calc R U P A 1
O2A O 0.33714(16) 0.59730(16) 0.32694(12) 0.0321(5) Uani 0.209(9) 1 d D U P A 2
C48A C 0.3192(18) 0.6826(13) 0.3509(17) 0.041(3) Uani 0.209(9) 1 d D U P A 2
H48C H 0.251163 0.688281 0.366935 0.049 Uiso 0.209(9) 1 calc R U P A 2
H48D H 0.327809 0.724559 0.313075 0.049 Uiso 0.209(9) 1 calc R U P A 2
C49A C 0.3994(19) 0.694(2) 0.4126(17) 0.051(4) Uani 0.209(9) 1 d D U P A 2
H49C H 0.385443 0.660963 0.455159 0.061 Uiso 0.209(9) 1 calc R U P A 2
H49D H 0.413203 0.753853 0.424881 0.061 Uiso 0.209(9) 1 calc R U P A 2
C50A C 0.4842(10) 0.6510(12) 0.3681(14) 0.058(4) Uani 0.209(9) 1 d D U P A 2
H50C H 0.489552 0.677907 0.321417 0.070 Uiso 0.209(9) 1 calc R U P A 2
H50D H 0.550624 0.647932 0.394839 0.070 Uiso 0.209(9) 1 calc R U P A 2
C51A C 0.4294(12) 0.5657(10) 0.3633(14) 0.045(3) Uani 0.209(9) 1 d D U P A 2
H51C H 0.463350 0.523560 0.334903 0.055 Uiso 0.209(9) 1 calc R U P A 2
H51D H 0.419145 0.541869 0.410454 0.055 Uiso 0.209(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N6 2.012(2) . ?
Fe1 N2 1.991(2) . ?
Fe1 N3 1.988(2) . ?
Fe1 N4 2.002(2) . ?
Fe1 N5 1.853(3) . ?
Fe1 O2 2.090(2) . ?
Fe1 O2A 2.090(2) . ?
O1 N5 1.212(4) . ?
N6 C52 1.375(4) . ?
N6 C18 1.384(4) . ?
N2 C3 1.377(4) . ?
N2 C6 1.378(4) . ?
N3 C8 1.384(4) . ?
N3 C11 1.381(4) . ?
N4 C13 1.381(4) . ?
N4 C16 1.382(4) . ?
N5 C45 1.469(4) . ?
C52 C2 1.392(4) . ?
C52 C20 1.442(4) . ?
C2 C3 1.397(4) . ?
C2 C21 1.499(4) . ?
C3 C4 1.432(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.348(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.441(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.393(4) . ?
C7 C27 1.501(4) . ?
C8 C9 1.437(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.345(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.434(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.394(4) . ?
C12 C33 1.504(4) . ?
C13 C14 1.440(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.345(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.440(4) . ?
C16 C17 1.394(4) . ?
C17 C18 1.384(4) . ?
C17 C39 1.497(4) . ?
C18 C19 1.439(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.349(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 C26 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(4) . ?
C27 C32 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 C38 1.399(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 C44 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.488(7) . ?
C45 C47 1.503(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O2 C48 1.470(6) . ?
O2 C51 1.458(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.497(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.564(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.499(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O2A C48A 1.447(14) . ?
O2A C51A 1.455(13) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.533(15) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.619(19) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.532(15) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?

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
N6 Fe1 O2 87.13(10) . . ?
N6 Fe1 O2A 87.13(10) . . ?
N2 Fe1 N6 89.83(10) . . ?
N2 Fe1 N4 178.11(10) . . ?
N2 Fe1 O2 88.83(10) . . ?
N2 Fe1 O2A 88.83(10) . . ?
N3 Fe1 N6 175.96(10) . . ?
N3 Fe1 N2 90.31(10) . . ?
N3 Fe1 N4 89.99(10) . . ?
N3 Fe1 O2 88.84(10) . . ?
N3 Fe1 O2A 88.84(10) . . ?
N4 Fe1 N6 89.73(10) . . ?
N4 Fe1 O2 89.31(9) . . ?
N4 Fe1 O2A 89.31(9) . . ?
N5 Fe1 N6 95.23(10) . . ?
N5 Fe1 N2 89.60(10) . . ?
N5 Fe1 N3 88.81(10) . . ?
N5 Fe1 N4 92.28(10) . . ?
N5 Fe1 O2 177.16(10) . . ?
N5 Fe1 O2A 177.16(10) . . ?
C52 N6 Fe1 127.35(19) . . ?
C52 N6 C18 105.3(2) . . ?
C18 N6 Fe1 127.3(2) . . ?
C3 N2 Fe1 127.33(19) . . ?
C3 N2 C6 105.4(2) . . ?
C6 N2 Fe1 127.1(2) . . ?
C8 N3 Fe1 126.71(19) . . ?
C11 N3 Fe1 127.79(19) . . ?
C11 N3 C8 105.4(2) . . ?
C13 N4 Fe1 127.33(19) . . ?
C13 N4 C16 105.5(2) . . ?
C16 N4 Fe1 127.2(2) . . ?
O1 N5 Fe1 120.8(2) . . ?
O1 N5 C45 116.8(3) . . ?
C45 N5 Fe1 122.3(2) . . ?
N6 C52 C2 125.4(3) . . ?
N6 C52 C20 110.4(2) . . ?
C2 C52 C20 124.2(3) . . ?
C52 C2 C3 123.7(3) . . ?
C52 C2 C21 118.8(3) . . ?
C3 C2 C21 117.4(3) . . ?
N2 C3 C2 125.8(3) . . ?
N2 C3 C4 110.4(3) . . ?
C2 C3 C4 123.8(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 C3 107.2(3) . . ?
C5 C4 H4 126.4 . . ?
C4 C5 H5 126.5 . . ?
C4 C5 C6 107.0(3) . . ?
C6 C5 H5 126.5 . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 C7 125.4(3) . . ?
C7 C6 C5 124.6(3) . . ?
C6 C7 C8 123.7(3) . . ?
C6 C7 C27 118.4(3) . . ?
C8 C7 C27 117.9(3) . . ?
N3 C8 C7 126.0(3) . . ?
N3 C8 C9 109.8(3) . . ?
C7 C8 C9 124.1(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 C8 107.3(3) . . ?
C10 C9 H9 126.4 . . ?
C9 C10 H10 126.3 . . ?
C9 C10 C11 107.4(3) . . ?
C11 C10 H10 126.3 . . ?
N3 C11 C10 110.0(2) . . ?
N3 C11 C12 125.3(3) . . ?
C12 C11 C10 124.6(3) . . ?
C11 C12 C33 119.1(3) . . ?
C13 C12 C11 124.0(3) . . ?
C13 C12 C33 117.0(3) . . ?
N4 C13 C12 125.5(3) . . ?
N4 C13 C14 110.1(2) . . ?
C12 C13 C14 124.4(3) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 C13 107.2(3) . . ?
C15 C14 H14 126.4 . . ?
C14 C15 H15 126.3 . . ?
C14 C15 C16 107.3(3) . . ?
C16 C15 H15 126.3 . . ?
N4 C16 C15 110.0(3) . . ?
N4 C16 C17 126.0(3) . . ?
C17 C16 C15 124.1(3) . . ?
C16 C17 C39 117.3(3) . . ?
C18 C17 C16 124.1(3) . . ?
C18 C17 C39 118.6(3) . . ?
N6 C18 C19 110.3(3) . . ?
C17 C18 N6 125.6(3) . . ?
C17 C18 C19 124.1(3) . . ?
C18 C19 H19 126.5 . . ?
C20 C19 C18 107.0(3) . . ?
C20 C19 H19 126.5 . . ?
C52 C20 H20 126.5 . . ?
C19 C20 C52 107.1(3) . . ?
C19 C20 H20 126.5 . . ?
C22 C21 C2 122.6(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C2 119.2(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C7 120.7(3) . . ?
C32 C27 C7 121.2(3) . . ?
C32 C27 C28 118.1(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C12 121.6(3) . . ?
C34 C33 C38 118.0(3) . . ?
C38 C33 C12 120.3(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C17 121.6(3) . . ?
C44 C39 C17 119.9(3) . . ?
C44 C39 C40 118.5(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.8(3) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
N5 C45 H45 108.9 . . ?
N5 C45 C46 109.4(4) . . ?
N5 C45 C47 108.1(3) . . ?
C46 C45 H45 108.9 . . ?
C46 C45 C47 112.5(4) . . ?
C47 C45 H45 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O2 Fe1 125.2(3) . . ?
C51 O2 Fe1 123.5(2) . . ?
C51 O2 C48 105.2(4) . . ?
O2 C48 H48A 110.2 . . ?
O2 C48 H48B 110.2 . . ?
O2 C48 C49 107.7(4) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C48 C49 C50 104.1(4) . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 C49 102.3(4) . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
O2 C51 C50 103.9(4) . . ?
O2 C51 H51A 111.0 . . ?
O2 C51 H51B 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C48A O2A Fe1 123.8(10) . . ?
C48A O2A C51A 109.0(11) . . ?
C51A O2A Fe1 125.8(8) . . ?
O2A C48A H48C 111.2 . . ?
O2A C48A H48D 111.2 . . ?
O2A C48A C49A 102.9(13) . . ?
H48C C48A H48D 109.1 . . ?
C49A C48A H48C 111.2 . . ?
C49A C48A H48D 111.2 . . ?
C48A C49A H49C 113.3 . . ?
C48A C49A H49D 113.3 . . ?
C48A C49A C50A 91.8(14) . . ?
H49C C49A H49D 110.6 . . ?
C50A C49A H49C 113.3 . . ?
C50A C49A H49D 113.3 . . ?
C49A C50A H50C 113.2 . . ?
C49A C50A H50D 113.2 . . ?
H50C C50A H50D 110.6 . . ?
C51A C50A C49A 92.5(14) . . ?
C51A C50A H50C 113.2 . . ?
C51A C50A H50D 113.2 . . ?
O2A C51A C50A 96.4(11) . . ?
O2A C51A H51C 112.5 . . ?
O2A C51A H51D 112.5 . . ?
C50A C51A H51C 112.5 . . ?
C50A C51A H51D 112.5 . . ?
H51C C51A H51D 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N6 C52 C2 -4.3(4) . . . . ?
Fe1 N6 C52 C20 176.15(19) . . . . ?
Fe1 N6 C18 C17 0.2(4) . . . . ?
Fe1 N6 C18 C19 -177.60(19) . . . . ?
Fe1 N2 C3 C2 -7.2(4) . . . . ?
Fe1 N2 C3 C4 172.7(2) . . . . ?
Fe1 N2 C6 C5 -172.1(2) . . . . ?
Fe1 N2 C6 C7 11.1(4) . . . . ?
Fe1 N3 C8 C7 1.3(4) . . . . ?
Fe1 N3 C8 C9 179.59(19) . . . . ?
Fe1 N3 C11 C10 -178.50(19) . . . . ?
Fe1 N3 C11 C12 -0.2(4) . . . . ?
Fe1 N4 C13 C12 -0.6(4) . . . . ?
Fe1 N4 C13 C14 179.65(19) . . . . ?
Fe1 N4 C16 C15 -179.41(19) . . . . ?
Fe1 N4 C16 C17 1.3(4) . . . . ?
Fe1 N5 C45 C46 110.4(3) . . . . ?
Fe1 N5 C45 C47 -126.8(3) . . . . ?
Fe1 O2 C48 C49 -177.5(4) . . . . ?
Fe1 O2 C51 C50 -166.4(3) . . . . ?
Fe1 O2A C48A C49A -175.7(16) . . . . ?
Fe1 O2A C51A C50A 133.2(11) . . . . ?
O1 N5 C45 C46 -66.3(4) . . . . ?
O1 N5 C45 C47 56.6(4) . . . . ?
N6 Fe1 N5 O1 -137.8(2) . . . . ?
N6 Fe1 N5 C45 45.6(3) . . . . ?
N6 C52 C2 C3 -2.6(5) . . . . ?
N6 C52 C2 C21 175.1(3) . . . . ?
N6 C52 C20 C19 1.9(3) . . . . ?
N6 C18 C19 C20 2.0(3) . . . . ?
N2 Fe1 N5 O1 -48.0(3) . . . . ?
N2 Fe1 N5 C45 135.4(3) . . . . ?
N2 C3 C4 C5 0.9(4) . . . . ?
N2 C6 C7 C8 -4.4(5) . . . . ?
N2 C6 C7 C27 174.8(3) . . . . ?
N3 Fe1 N5 O1 42.3(2) . . . . ?
N3 Fe1 N5 C45 -134.3(3) . . . . ?
N3 C8 C9 C10 -2.6(3) . . . . ?
N3 C11 C12 C13 3.2(5) . . . . ?
N3 C11 C12 C33 -175.3(3) . . . . ?
N4 Fe1 N5 O1 132.2(2) . . . . ?
N4 Fe1 N5 C45 -44.3(3) . . . . ?
N4 C13 C14 C15 -0.8(3) . . . . ?
N4 C16 C17 C18 2.6(5) . . . . ?
N4 C16 C17 C39 -176.5(3) . . . . ?
C52 N6 C18 C17 177.0(3) . . . . ?
C52 N6 C18 C19 -0.8(3) . . . . ?
C52 C2 C3 N2 8.6(5) . . . . ?
C52 C2 C3 C4 -171.2(3) . . . . ?
C52 C2 C21 C22 72.9(4) . . . . ?
C52 C2 C21 C26 -106.0(3) . . . . ?
C2 C52 C20 C19 -177.6(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C2 C21 C22 C23 179.5(3) . . . . ?
C2 C21 C26 C25 179.8(3) . . . . ?
C3 N2 C6 C5 3.0(3) . . . . ?
C3 N2 C6 C7 -173.8(3) . . . . ?
C3 C2 C21 C22 -109.3(4) . . . . ?
C3 C2 C21 C26 71.8(4) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 N2 -2.5(3) . . . . ?
C4 C5 C6 C7 174.3(3) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C5 C6 C7 C27 -1.5(4) . . . . ?
C6 N2 C3 C2 177.7(3) . . . . ?
C6 N2 C3 C4 -2.4(3) . . . . ?
C6 C7 C8 N3 -2.1(5) . . . . ?
C6 C7 C8 C9 179.9(3) . . . . ?
C6 C7 C27 C28 -68.1(4) . . . . ?
C6 C7 C27 C32 111.9(3) . . . . ?
C7 C8 C9 C10 175.7(3) . . . . ?
C7 C27 C28 C29 179.6(3) . . . . ?
C7 C27 C32 C31 178.6(3) . . . . ?
C8 N3 C11 C10 -1.4(3) . . . . ?
C8 N3 C11 C12 177.0(3) . . . . ?
C8 C7 C27 C28 111.2(3) . . . . ?
C8 C7 C27 C32 -68.8(4) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C9 C10 C11 N3 -0.2(3) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C13 -178.7(3) . . . . ?
C10 C11 C12 C33 2.8(4) . . . . ?
C11 N3 C8 C7 -175.8(3) . . . . ?
C11 N3 C8 C9 2.4(3) . . . . ?
C11 C12 C13 N4 -2.8(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C11 C12 C33 C34 -65.3(4) . . . . ?
C11 C12 C33 C38 116.9(3) . . . . ?
C12 C13 C14 C15 179.4(3) . . . . ?
C12 C33 C34 C35 -177.0(3) . . . . ?
C12 C33 C38 C37 176.7(3) . . . . ?
C13 N4 C16 C15 -0.6(3) . . . . ?
C13 N4 C16 C17 -179.9(3) . . . . ?
C13 C12 C33 C34 116.1(3) . . . . ?
C13 C12 C33 C38 -61.6(4) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 N4 0.2(3) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 -176.6(3) . . . . ?
C15 C16 C17 C39 4.3(4) . . . . ?
C16 N4 C13 C12 -179.4(3) . . . . ?
C16 N4 C13 C14 0.9(3) . . . . ?
C16 C17 C18 N6 -3.4(5) . . . . ?
C16 C17 C18 C19 174.2(3) . . . . ?
C16 C17 C39 C40 -93.3(4) . . . . ?
C16 C17 C39 C44 85.6(4) . . . . ?
C17 C18 C19 C20 -175.8(3) . . . . ?
C17 C39 C40 C41 177.3(3) . . . . ?
C17 C39 C44 C43 -176.1(4) . . . . ?
C18 N6 C52 C2 178.9(3) . . . . ?
C18 N6 C52 C20 -0.6(3) . . . . ?
C18 C17 C39 C40 87.6(4) . . . . ?
C18 C17 C39 C44 -93.6(4) . . . . ?
C18 C19 C20 C52 -2.3(3) . . . . ?
C20 C52 C2 C3 176.9(3) . . . . ?
C20 C52 C2 C21 -5.5(5) . . . . ?
C21 C2 C3 N2 -169.0(3) . . . . ?
C21 C2 C3 C4 11.1(4) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C27 C7 C8 N3 178.7(3) . . . . ?
C27 C7 C8 C9 0.7(4) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
C28 C27 C32 C31 -1.4(5) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C27 1.8(5) . . . . ?
C32 C27 C28 C29 -0.4(5) . . . . ?
C33 C12 C13 N4 175.7(3) . . . . ?
C33 C12 C13 C14 -4.5(4) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C33 C38 C37 -1.1(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C33 0.9(5) . . . . ?
C38 C33 C34 C35 0.7(5) . . . . ?
C39 C17 C18 N6 175.7(3) . . . . ?
C39 C17 C18 C19 -6.8(4) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C39 C44 C43 2.8(6) . . . . ?
C40 C41 C42 C43 2.0(6) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C42 C43 C44 C39 -1.6(7) . . . . ?
C44 C39 C40 C41 -1.6(5) . . . . ?
O2 C48 C49 C50 -0.2(7) . . . . ?
C48 O2 C51 C50 40.0(5) . . . . ?
C48 C49 C50 C51 23.7(7) . . . . ?
C49 C50 C51 O2 -39.0(6) . . . . ?
C51 O2 C48 C49 -24.4(6) . . . . ?
O2A C48A C49A C50A 44(2) . . . . ?
C48A O2A C51A C50A -34(2) . . . . ?
C48A C49A C50A C51A -63(2) . . . . ?
C49A C50A C51A O2A 59.3(19) . . . . ?
C51A O2A C48A C49A -8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abm3194a
_database_code_depnum_ccdc_archive 'CCDC 2340714'
loop_
_audit_author_name
_audit_author_address
'Jeff W. Kampf'
;University of Michigan
United States of America
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H41 Fe N5 O2, C56 H39 Fe N6 O, C4 H8 O'
_chemical_formula_sum            'C114 H89 Fe2 N11 O4'
_chemical_formula_weight         1788.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.75223(16)
_cell_length_b                   17.0546(2)
_cell_length_c                   23.4214(2)
_cell_angle_alpha                93.5688(10)
_cell_angle_beta                 100.6223(10)
_cell_angle_gamma                109.2852(13)
_cell_volume                     4316.45(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    67011
_cell_measurement_theta_min      1.9740
_cell_measurement_theta_max      73.4570

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.217
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137394
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         73.953
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             17016
_reflns_number_gt                16662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Two peripheral phenyl groups of the porphryin ligands are rotationally disordered 
 in two orientations.  The lattice THF solvate is disordered.  All were modelled by 
 use of partial occupancy atoms with geometric (SAME) or displacement (RIGU) 
 restraints utilized as needed. 
  
 The axial ligands of the Fe1 porphyrin are substitution disorderd.  There is a 
 50/50 mix of phen-N-O and phen-N-H bonded through the nitrogen to the core iron. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+3.2246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17016
_refine_ls_number_parameters     1342
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.93522(2) 0.73872(2) 0.85821(2) 0.01775(8) Uani 1 1 d . . . . .
Fe2 Fe 0.04987(2) 0.26908(2) 0.63134(2) 0.01666(7) Uani 1 1 d . . . . .
O1 O 1.0283(3) 0.89209(17) 0.92785(12) 0.0268(6) Uani 0.5 1 d . . P A 1
O2 O 0.7169(3) 0.60533(19) 0.84359(13) 0.0314(6) Uani 0.5 1 d . . P B 2
N1 N 0.95466(14) 0.75892(9) 0.77668(6) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.79648(14) 0.78359(10) 0.84853(6) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.91457(14) 0.71710(10) 0.93943(6) 0.0204(3) Uani 1 1 d . . . . .
N4 N 1.07254(14) 0.69255(10) 0.86763(6) 0.0195(3) Uani 1 1 d . . . . .
N5 N 1.05170(16) 0.85142(12) 0.89135(7) 0.0277(4) Uani 1 1 d . . . . .
H5NA H 1.0140 0.8883 0.8795 0.033 Uiso 0.5 1 calc R U P A 2
H5NB H 1.0609 0.8547 0.9310 0.033 Uiso 0.5 1 calc R U P A 2
N6 N 0.81079(16) 0.62487(13) 0.82835(7) 0.0309(4) Uani 1 1 d . . . . .
H6NA H 0.8153 0.5927 0.8577 0.037 Uiso 0.5 1 calc R U P B 1
H6NB H 0.7351 0.6301 0.8231 0.037 Uiso 0.5 1 calc R U P B 1
N7 N 0.07351(13) 0.22521(9) 0.55511(6) 0.0177(3) Uani 1 1 d . . . . .
N8 N 0.23178(14) 0.33109(9) 0.65674(6) 0.0186(3) Uani 1 1 d . . . . .
N9 N 0.02878(14) 0.30134(10) 0.71108(6) 0.0192(3) Uani 1 1 d . . . . .
N10 N -0.13036(13) 0.20198(9) 0.60718(6) 0.0171(3) Uani 1 1 d . . . . .
N11 N 0.03926(14) 0.36545(10) 0.60638(7) 0.0214(3) Uani 1 1 d . . . . .
C1 C 1.03767(16) 0.74226(11) 0.74792(8) 0.0196(4) Uani 1 1 d . . . . .
C2 C 1.02048(17) 0.76482(12) 0.68950(8) 0.0226(4) Uani 1 1 d . . . . .
H2A H 1.0657 0.7589 0.6608 0.027 Uiso 1 1 calc R U . . .
C3 C 0.92859(17) 0.79581(12) 0.68338(8) 0.0228(4) Uani 1 1 d . . . . .
H3A H 0.8972 0.8168 0.6496 0.027 Uiso 1 1 calc R U . . .
C4 C 0.88607(17) 0.79151(11) 0.73744(8) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.78895(17) 0.81655(12) 0.74711(8) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.74690(17) 0.81105(12) 0.79920(8) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.64311(18) 0.83328(13) 0.80847(8) 0.0261(4) Uani 1 1 d . . . . .
H7A H 0.5920 0.8527 0.7809 0.031 Uiso 1 1 calc R U . . .
C8 C 0.63246(18) 0.82116(13) 0.86411(8) 0.0258(4) Uani 1 1 d . . . . .
H8A H 0.5729 0.8312 0.8832 0.031 Uiso 1 1 calc R U . . .
C9 C 0.72769(17) 0.79037(12) 0.88890(8) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.74505(16) 0.76976(12) 0.94571(8) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.83087(17) 0.73357(12) 0.96800(8) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.84436(18) 0.70769(13) 1.02539(8) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.7968 0.7116 1.0534 0.030 Uiso 1 1 calc R U . . .
C13 C 0.93713(18) 0.67694(13) 1.03187(8) 0.0246(4) Uani 1 1 d . . . . .
H13A H 0.9671 0.6548 1.0653 0.029 Uiso 1 1 calc R U . . .
C14 C 0.98239(17) 0.68400(12) 0.97871(8) 0.0211(4) Uani 1 1 d . . . . .
C15 C 1.08063(17) 0.65987(12) 0.96924(8) 0.0213(4) Uani 1 1 d . . . . .
C16 C 1.12169(17) 0.66481(12) 0.91678(8) 0.0218(4) Uani 1 1 d . . . . .
C17 C 1.2264(2) 0.64382(14) 0.90763(9) 0.0291(4) Uani 1 1 d . . . . .
H17A H 1.2764 0.6233 0.9349 0.035 Uiso 1 1 calc R U . . .
C18 C 1.24001(19) 0.65879(14) 0.85298(9) 0.0284(4) Uani 1 1 d . . . . .
H18A H 1.3019 0.6512 0.8346 0.034 Uiso 1 1 calc R U . . .
C19 C 1.14326(17) 0.68829(12) 0.82786(8) 0.0213(4) Uani 1 1 d . . . . .
C20 C 1.12760(17) 0.70976(12) 0.77121(8) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.72641(17) 0.85123(12) 0.69864(8) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.66585(17) 0.80237(12) 0.64463(8) 0.0215(4) Uani 1 1 d . . . . .
H22A H 0.6627 0.7460 0.6388 0.026 Uiso 1 1 calc R U . . .
C23 C 0.61004(17) 0.83527(13) 0.59916(8) 0.0243(4) Uani 1 1 d . . . . .
H23A H 0.5690 0.8013 0.5626 0.029 Uiso 1 1 calc R U . . .
C24 C 0.61425(19) 0.91727(13) 0.60711(9) 0.0276(4) Uani 1 1 d . . . . .
H24A H 0.5767 0.9399 0.5760 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6736(2) 0.96632(13) 0.66073(9) 0.0297(4) Uani 1 1 d . . . . .
H25A H 0.6765 1.0226 0.6664 0.036 Uiso 1 1 calc R U . . .
C26 C 0.72888(19) 0.93351(13) 0.70614(8) 0.0265(4) Uani 1 1 d . . . . .
H26A H 0.7689 0.9675 0.7428 0.032 Uiso 1 1 calc R U . . .
C27 C 0.66982(17) 0.79046(12) 0.98557(8) 0.0209(4) Uani 1 1 d . . . . .
C28 C 0.5700(5) 0.7268(4) 0.9982(3) 0.0323(12) Uani 0.5 1 d . . P C 1
H28A H 0.5497 0.6706 0.9812 0.039 Uiso 0.5 1 calc R U P C 1
C29 C 0.5006(5) 0.7458(4) 1.0353(3) 0.0336(12) Uani 0.5 1 d . . P C 1
H29A H 0.4322 0.7030 1.0435 0.040 Uiso 0.5 1 calc R U P C 1
C28A C 0.5455(5) 0.7495(3) 0.9793(2) 0.0258(11) Uani 0.5 1 d . . P C 2
H28B H 0.5033 0.7052 0.9481 0.031 Uiso 0.5 1 calc R U P C 2
C29A C 0.4790(5) 0.7708(4) 1.0174(3) 0.0297(11) Uani 0.5 1 d . . P C 2
H29B H 0.3929 0.7410 1.0116 0.036 Uiso 0.5 1 calc R U P C 2
C30 C 0.5340(2) 0.83157(15) 1.06124(9) 0.0339(5) Uani 1 1 d . . . . .
H30 H 0.4889 0.8464 1.0872 0.041 Uiso 1 1 calc R U . C 1
C31 C 0.6284(8) 0.8884(5) 1.0480(3) 0.0354(16) Uani 0.5 1 d . . P C 1
H31A H 0.6502 0.9450 1.0647 0.043 Uiso 0.5 1 calc R U P C 1
C32 C 0.6980(6) 0.8699(4) 1.0108(3) 0.0303(14) Uani 0.5 1 d . . P C 1
H32A H 0.7660 0.9135 1.0030 0.036 Uiso 0.5 1 calc R U P C 1
C31A C 0.6616(7) 0.8813(6) 1.0682(3) 0.0411(18) Uani 0.5 1 d . . P C 2
H31B H 0.7000 0.9282 1.0979 0.049 Uiso 0.5 1 calc R U P C 2
C32A C 0.7284(6) 0.8592(5) 1.0304(3) 0.0352(15) Uani 0.5 1 d . . P C 2
H32B H 0.8137 0.8905 1.0349 0.042 Uiso 0.5 1 calc R U P C 2
C33 C 1.14749(17) 0.62932(12) 1.01846(8) 0.0217(4) Uani 1 1 d . . . . .
C34 C 1.20491(17) 0.68077(12) 1.07188(8) 0.0227(4) Uani 1 1 d . . . . .
H34A H 1.2005 0.7353 1.0769 0.027 Uiso 1 1 calc R U . . .
C35 C 1.26808(17) 0.65334(13) 1.11760(8) 0.0248(4) Uani 1 1 d . . . . .
H35A H 1.3060 0.6890 1.1537 0.030 Uiso 1 1 calc R U . . .
C36 C 1.27642(18) 0.57441(13) 1.11104(9) 0.0278(4) Uani 1 1 d . . . . .
H36A H 1.3207 0.5560 1.1423 0.033 Uiso 1 1 calc R U . . .
C37 C 1.2195(2) 0.52240(13) 1.05835(9) 0.0306(4) Uani 1 1 d . . . . .
H37A H 1.2246 0.4680 1.0535 0.037 Uiso 1 1 calc R U . . .
C38 C 1.15516(19) 0.54959(13) 1.01259(9) 0.0265(4) Uani 1 1 d . . . . .
H38A H 1.1159 0.5133 0.9768 0.032 Uiso 1 1 calc R U . . .
C39 C 1.21291(17) 0.69778(12) 0.73402(8) 0.0210(4) Uani 1 1 d D . . . .
C40 C 1.29858(17) 0.76732(13) 0.71846(8) 0.0243(4) Uani 1 1 d D . . . .
H40A H 1.3000 0.8220 0.7302 0.029 Uiso 1 1 calc R U . . .
C41 C 1.38168(17) 0.75727(13) 0.68606(8) 0.0252(4) Uani 1 1 d D . . . .
H41A H 1.4398 0.8049 0.6758 0.030 Uiso 1 1 calc R U . . .
C42 C 1.37960(18) 0.67746(13) 0.66874(8) 0.0262(4) Uani 1 1 d D . . . .
H42A H 1.4374 0.6704 0.6472 0.031 Uiso 1 1 calc R U . . .
C43 C 1.29360(19) 0.60823(13) 0.68278(9) 0.0276(4) Uani 1 1 d D . . . .
H43A H 1.2912 0.5536 0.6701 0.033 Uiso 1 1 calc R U . . .
C44 C 1.21034(18) 0.61823(13) 0.71543(8) 0.0252(4) Uani 1 1 d D . . . .
H44A H 1.1515 0.5703 0.7250 0.030 Uiso 1 1 calc R U . . .
C45 C 1.17428(18) 0.88236(13) 0.87980(8) 0.0256(4) Uani 1 1 d . . . . .
C46 C 1.27205(19) 0.87518(13) 0.91951(9) 0.0283(4) Uani 1 1 d . . . . .
H46A H 1.2583 0.8505 0.9540 0.034 Uiso 1 1 calc R U . . .
C47 C 1.3900(2) 0.90395(13) 0.90891(10) 0.0321(5) Uani 1 1 d . . . . .
H47A H 1.4571 0.8988 0.9361 0.038 Uiso 1 1 calc R U . . .
C48 C 1.4102(2) 0.94041(13) 0.85849(10) 0.0321(5) Uani 1 1 d . . . . .
H48A H 1.4909 0.9598 0.8510 0.038 Uiso 1 1 calc R U . . .
C49 C 1.3122(2) 0.94830(13) 0.81931(9) 0.0302(4) Uani 1 1 d . . . . .
H49A H 1.3263 0.9740 0.7852 0.036 Uiso 1 1 calc R U . . .
C50 C 1.1936(2) 0.91904(13) 0.82939(9) 0.0284(4) Uani 1 1 d . . . . .
H50A H 1.1264 0.9240 0.8022 0.034 Uiso 1 1 calc R U . . .
C51 C 0.81272(19) 0.57701(13) 0.77543(8) 0.0267(4) Uani 1 1 d . . . . .
C52 C 0.74407(19) 0.58370(13) 0.72228(9) 0.0284(4) Uani 1 1 d . . . . .
H52A H 0.6939 0.6175 0.7207 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7498(2) 0.54009(14) 0.67134(9) 0.0351(5) Uani 1 1 d . . . . .
H53A H 0.7037 0.5446 0.6346 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8220(2) 0.49016(14) 0.67357(10) 0.0365(5) Uani 1 1 d . . . . .
H54A H 0.8253 0.4606 0.6385 0.044 Uiso 1 1 calc R U . . .
C55 C 0.8892(2) 0.48336(14) 0.72678(10) 0.0359(5) Uani 1 1 d . . . . .
H55A H 0.9381 0.4487 0.7284 0.043 Uiso 1 1 calc R U . . .
C56 C 0.8854(2) 0.52713(14) 0.77797(9) 0.0330(5) Uani 1 1 d . . . . .
H56A H 0.9323 0.5229 0.8145 0.040 Uiso 1 1 calc R U . . .
C57 C -0.01352(16) 0.16596(11) 0.51189(7) 0.0182(3) Uani 1 1 d . . . . .
C58 C 0.04161(17) 0.14950(12) 0.46455(8) 0.0220(4) Uani 1 1 d . . . . .
H58A H 0.0016 0.1104 0.4301 0.026 Uiso 1 1 calc R U . . .
C59 C 0.16119(17) 0.20042(12) 0.47853(8) 0.0225(4) Uani 1 1 d . . . . .
H59A H 0.2211 0.2045 0.4555 0.027 Uiso 1 1 calc R U . . .
C60 C 0.18058(16) 0.24732(11) 0.53485(7) 0.0186(3) Uani 1 1 d . . . . .
C61 C 0.29417(17) 0.30525(11) 0.56450(8) 0.0201(4) Uani 1 1 d . . . . .
C62 C 0.31581(16) 0.34431(11) 0.62137(8) 0.0192(3) Uani 1 1 d . . . . .
C63 C 0.43301(17) 0.40412(12) 0.65252(8) 0.0230(4) Uani 1 1 d . . . . .
H63A H 0.5056 0.4248 0.6375 0.028 Uiso 1 1 calc R U . . .
C64 C 0.42070(17) 0.42520(12) 0.70675(8) 0.0233(4) Uani 1 1 d . . . . .
H64A H 0.4833 0.4623 0.7375 0.028 Uiso 1 1 calc R U . . .
C65 C 0.29425(17) 0.38063(11) 0.70925(8) 0.0205(4) Uani 1 1 d . . . . .
C66 C 0.24447(17) 0.38595(12) 0.75823(8) 0.0224(4) Uani 1 1 d D . . . .
C67 C 0.11964(17) 0.34862(12) 0.75829(8) 0.0222(4) Uani 1 1 d . . . . .
C68 C 0.06647(19) 0.35722(14) 0.80811(8) 0.0288(4) Uani 1 1 d . . . . .
H68A H 0.1098 0.3864 0.8459 0.035 Uiso 1 1 calc R U . . .
C69 C -0.05597(18) 0.31606(13) 0.79093(8) 0.0265(4) Uani 1 1 d . . . . .
H69A H -0.1155 0.3108 0.8143 0.032 Uiso 1 1 calc R U . . .
C70 C -0.07973(17) 0.28144(12) 0.73024(8) 0.0201(4) Uani 1 1 d . . . . .
C71 C -0.19723(16) 0.23743(11) 0.69616(8) 0.0189(3) Uani 1 1 d . . . . .
C72 C -0.21945(16) 0.20178(11) 0.63814(8) 0.0182(3) Uani 1 1 d . . . . .
C73 C -0.33986(16) 0.15173(12) 0.60389(8) 0.0206(4) Uani 1 1 d . . . . .
H73A H -0.4165 0.1430 0.6149 0.025 Uiso 1 1 calc R U . . .
C74 C -0.32331(16) 0.11942(11) 0.55316(8) 0.0207(4) Uani 1 1 d . . . . .
H74A H -0.3860 0.0833 0.5220 0.025 Uiso 1 1 calc R U . . .
C75 C -0.19273(16) 0.15011(11) 0.55539(7) 0.0180(3) Uani 1 1 d . . . . .
C76 C -0.13854(16) 0.12984(11) 0.51136(8) 0.0194(4) Uani 1 1 d . . . . .
C77 C 0.40025(17) 0.32697(12) 0.53446(8) 0.0214(4) Uani 1 1 d . . . . .
C78 C 0.50216(18) 0.30414(13) 0.55475(8) 0.0257(4) Uani 1 1 d . . . . .
H78A H 0.5023 0.2723 0.5866 0.031 Uiso 1 1 calc R U . . .
C79 C 0.60404(18) 0.32739(14) 0.52899(9) 0.0294(4) Uani 1 1 d . . . . .
H79A H 0.6732 0.3115 0.5433 0.035 Uiso 1 1 calc R U . . .
C80 C 0.60428(18) 0.37375(13) 0.48251(9) 0.0294(4) Uani 1 1 d . . . . .
H80A H 0.6738 0.3900 0.4649 0.035 Uiso 1 1 calc R U . . .
C81 C 0.5031(2) 0.39634(13) 0.46173(9) 0.0292(4) Uani 1 1 d . . . . .
H81A H 0.5033 0.4280 0.4297 0.035 Uiso 1 1 calc R U . . .
C82 C 0.40105(19) 0.37305(12) 0.48738(8) 0.0258(4) Uani 1 1 d . . . . .
H82A H 0.3318 0.3886 0.4727 0.031 Uiso 1 1 calc R U . . .
C83 C 0.3295(17) 0.4254(7) 0.8161(5) 0.021(2) Uani 0.5 1 d D U P D 1
C84 C 0.3870(10) 0.5117(7) 0.8253(4) 0.0259(18) Uani 0.5 1 d D U P D 1
H84A H 0.3678 0.5443 0.7961 0.031 Uiso 0.5 1 calc R U P D 1
C85 C 0.4736(8) 0.5513(5) 0.8775(4) 0.0306(17) Uani 0.5 1 d D U P D 1
H85A H 0.5159 0.6102 0.8832 0.037 Uiso 0.5 1 calc R U P D 1
C86 C 0.4962(8) 0.5031(5) 0.9206(3) 0.0301(16) Uani 0.5 1 d D U P D 1
H86A H 0.5527 0.5295 0.9566 0.036 Uiso 0.5 1 calc R U P D 1
C87 C 0.4383(8) 0.4181(5) 0.9120(3) 0.0315(17) Uani 0.5 1 d D U P D 1
H87A H 0.4565 0.3858 0.9416 0.038 Uiso 0.5 1 calc R U P D 1
C88 C 0.3532(10) 0.3786(4) 0.8604(4) 0.0223(16) Uani 0.5 1 d D U P D 1
H88A H 0.3112 0.3197 0.8553 0.027 Uiso 0.5 1 calc R U P D 1
C83A C 0.3337(17) 0.4417(7) 0.8116(5) 0.022(2) Uani 0.5 1 d D U P D 2
C84A C 0.3987(10) 0.5268(6) 0.8124(4) 0.0246(17) Uani 0.5 1 d D U P D 2
H84B H 0.3849 0.5534 0.7786 0.030 Uiso 0.5 1 calc R U P D 2
C85A C 0.4834(8) 0.5724(5) 0.8625(3) 0.0310(17) Uani 0.5 1 d D U P D 2
H85B H 0.5263 0.6304 0.8629 0.037 Uiso 0.5 1 calc R U P D 2
C86A C 0.5068(7) 0.5353(5) 0.9120(4) 0.0311(16) Uani 0.5 1 d D U P D 2
H86B H 0.5651 0.5677 0.9460 0.037 Uiso 0.5 1 calc R U P D 2
C87A C 0.4450(9) 0.4505(5) 0.9119(3) 0.0326(18) Uani 0.5 1 d D U P D 2
H87B H 0.4601 0.4242 0.9456 0.039 Uiso 0.5 1 calc R U P D 2
C88A C 0.3602(11) 0.4048(5) 0.8613(4) 0.0267(18) Uani 0.5 1 d D U P D 2
H88B H 0.3190 0.3465 0.8607 0.032 Uiso 0.5 1 calc R U P D 2
C89 C -0.30574(16) 0.22204(12) 0.72447(7) 0.0202(4) Uani 1 1 d . . . . .
C90 C -0.33280(18) 0.15793(12) 0.75926(8) 0.0248(4) Uani 1 1 d . . . . .
H90A H -0.2823 0.1244 0.7648 0.030 Uiso 1 1 calc R U . . .
C91 C -0.43295(19) 0.14232(13) 0.78611(8) 0.0275(4) Uani 1 1 d . . . . .
H91A H -0.4498 0.0987 0.8101 0.033 Uiso 1 1 calc R U . . .
C92 C -0.50764(17) 0.19005(13) 0.77800(8) 0.0261(4) Uani 1 1 d . . . . .
H92A H -0.5761 0.1793 0.7962 0.031 Uiso 1 1 calc R U . . .
C93 C -0.48249(17) 0.25384(13) 0.74314(8) 0.0253(4) Uani 1 1 d . . . . .
H93A H -0.5344 0.2864 0.7372 0.030 Uiso 1 1 calc R U . . .
C94 C -0.38139(17) 0.27031(12) 0.71681(8) 0.0231(4) Uani 1 1 d . . . . .
H94A H -0.3639 0.3147 0.6935 0.028 Uiso 1 1 calc R U . . .
C95 C -0.21824(16) 0.06668(12) 0.46010(8) 0.0203(4) Uani 1 1 d . . . . .
C96 C -0.2304(2) -0.01714(13) 0.46022(9) 0.0331(5) Uani 1 1 d . . . . .
H96A H -0.1903 -0.0344 0.4935 0.040 Uiso 1 1 calc R U . . .
C97 C -0.3012(2) -0.07600(13) 0.41191(10) 0.0366(5) Uani 1 1 d . . . . .
H97A H -0.3081 -0.1331 0.4122 0.044 Uiso 1 1 calc R U . . .
C98 C -0.36104(18) -0.05188(14) 0.36375(9) 0.0304(5) Uani 1 1 d . . . . .
H98A H -0.4097 -0.0922 0.3310 0.037 Uiso 1 1 calc R U . . .
C99 C -0.34998(19) 0.03130(14) 0.36330(9) 0.0310(4) Uani 1 1 d . . . . .
H99A H -0.3914 0.0481 0.3301 0.037 Uiso 1 1 calc R U . . .
C100 C -0.27855(19) 0.09050(13) 0.41117(9) 0.0286(4) Uani 1 1 d . . . . .
H10D H -0.2709 0.1476 0.4104 0.034 Uiso 1 1 calc R U . . .
C101 C 0.02232(17) 0.37877(12) 0.54502(8) 0.0217(4) Uani 1 1 d . . . . .
C102 C 0.11772(18) 0.43962(13) 0.52867(9) 0.0267(4) Uani 1 1 d . . . . .
H10E H 0.1901 0.4719 0.5569 0.032 Uiso 1 1 calc R U . . .
C103 C 0.10574(19) 0.45247(13) 0.47048(9) 0.0295(4) Uani 1 1 d . . . . .
H10H H 0.1713 0.4929 0.4585 0.035 Uiso 1 1 calc R U . . .
C104 C -0.0014(2) 0.40672(13) 0.42948(9) 0.0289(4) Uani 1 1 d . . . . .
H10C H -0.0096 0.4163 0.3897 0.035 Uiso 1 1 calc R U . . .
C105 C -0.09637(19) 0.34702(12) 0.44690(9) 0.0270(4) Uani 1 1 d . . . . .
H10A H -0.1699 0.3160 0.4189 0.032 Uiso 1 1 calc R U . . .
C106 C -0.08487(18) 0.33217(12) 0.50486(9) 0.0244(4) Uani 1 1 d . . . . .
H10B H -0.1495 0.2907 0.5168 0.029 Uiso 1 1 calc R U . . .
C107 C 0.1723(6) 0.1633(5) 0.7120(3) 0.0257(13) Uani 0.5 1 d . U P E 1
H10I H 0.1931 0.2131 0.7413 0.031 Uiso 0.5 1 calc R U P E 1
H10L H 0.2478 0.1634 0.6989 0.031 Uiso 0.5 1 calc R U P E 1
C108 C 0.1114(7) 0.0802(6) 0.7371(4) 0.0443(19) Uani 0.5 1 d . U P E 1
H10J H 0.1737 0.0632 0.7627 0.053 Uiso 0.5 1 calc R U P E 1
H10K H 0.0486 0.0847 0.7588 0.053 Uiso 0.5 1 calc R U P E 1
C17A C 0.1385(9) 0.1648(6) 0.7253(3) 0.044(2) Uani 0.5 1 d . U P E 2
H10M H 0.0859 0.1730 0.7520 0.052 Uiso 0.5 1 calc R U P E 2
H10N H 0.2188 0.2116 0.7357 0.052 Uiso 0.5 1 calc R U P E 2
C18A C 0.1569(6) 0.0832(5) 0.7299(3) 0.0336(15) Uani 0.5 1 d . U P E 2
H10P H 0.1486 0.0654 0.7689 0.040 Uiso 0.5 1 calc R U P E 2
H10Q H 0.2395 0.0869 0.7238 0.040 Uiso 0.5 1 calc R U P E 2
C109 C 0.0541(2) 0.02173(14) 0.68099(11) 0.0360(5) Uani 1 1 d . U . . .
H10F H -0.0167 -0.0268 0.6857 0.043 Uiso 0.5 1 calc R U P E 1
H10G H 0.1152 0.0011 0.6673 0.043 Uiso 0.5 1 calc R U P E 1
H10R H 0.0863 -0.0164 0.6608 0.043 Uiso 0.5 1 calc R U P E 2
H10S H -0.0153 -0.0123 0.6974 0.043 Uiso 0.5 1 calc R U P E 2
C110 C 0.0120(2) 0.07579(14) 0.63888(11) 0.0428(6) Uani 1 1 d . U . . .
H11A H 0.0306 0.0653 0.6002 0.051 Uiso 1 1 calc R U . . .
H11B H -0.0781 0.0631 0.6336 0.051 Uiso 1 1 calc R U . . .
O3 O 0.07048(14) 0.43147(9) 0.64120(6) 0.0294(3) Uani 1 1 d . . . . .
O4 O 0.07806(12) 0.16101(8) 0.66421(6) 0.0231(3) Uani 1 1 d . U . . .
O10 O -0.1219(6) 0.0775(4) 0.9773(2) 0.0934(17) Uani 0.5 1 d D U P F -1
C111 C -0.2355(9) 0.0582(8) 0.9340(3) 0.104(3) Uani 0.5 1 d D U P F -1
H11C H -0.2788 0.0976 0.9412 0.124 Uiso 0.5 1 calc R U P F -1
H11D H -0.2916 0.0001 0.9335 0.124 Uiso 0.5 1 calc R U P F -1
C112 C -0.1888(8) 0.0693(5) 0.8764(3) 0.072(2) Uani 0.5 1 d D U P F -1
H11E H -0.2569 0.0388 0.8426 0.087 Uiso 0.5 1 calc R U P F -1
H11F H -0.1589 0.1294 0.8714 0.087 Uiso 0.5 1 calc R U P F -1
C113 C -0.0866(10) 0.0356(8) 0.8793(4) 0.106(3) Uani 0.5 1 d D U P F -1
H11G H -0.0266 0.0638 0.8559 0.127 Uiso 0.5 1 calc R U P F -1
H11H H -0.1165 -0.0259 0.8681 0.127 Uiso 0.5 1 calc R U P F -1
C114 C -0.0343(10) 0.0625(9) 0.9475(4) 0.114(4) Uani 0.5 1 d D U P F -1
H11I H -0.0082 0.0177 0.9644 0.136 Uiso 0.5 1 calc R U P F -1
H11J H 0.0396 0.1140 0.9541 0.136 Uiso 0.5 1 calc R U P F -1
O11 O -0.0946(7) 0.0212(5) 0.9234(4) 0.115(2) Uani 0.5 1 d D U P G -2
C115 C -0.1421(10) 0.0869(7) 0.9254(4) 0.098(3) Uani 0.5 1 d D U P G -2
H11K H -0.0899 0.1320 0.9575 0.117 Uiso 0.5 1 calc R U P G -2
H11L H -0.2272 0.0661 0.9321 0.117 Uiso 0.5 1 calc R U P G -2
C116 C -0.1417(14) 0.1175(9) 0.8700(4) 0.127(4) Uani 0.5 1 d D U P G -2
H11M H -0.2246 0.0918 0.8440 0.153 Uiso 0.5 1 calc R U P G -2
H11N H -0.1214 0.1790 0.8755 0.153 Uiso 0.5 1 calc R U P G -2
C117 C -0.0619(12) 0.0998(8) 0.8465(5) 0.122(4) Uani 0.5 1 d D U P G -2
H11O H 0.0112 0.1510 0.8495 0.146 Uiso 0.5 1 calc R U P G -2
H11P H -0.0977 0.0787 0.8044 0.146 Uiso 0.5 1 calc R U P G -2
C118 C -0.0189(7) 0.0278(5) 0.8795(4) 0.100(3) Uani 0.5 1 d D U P G -2
H11Q H -0.0426 -0.0253 0.8531 0.120 Uiso 0.5 1 calc R U P G -2
H11R H 0.0706 0.0479 0.8972 0.120 Uiso 0.5 1 calc R U P G -2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.9635(19) . ?
Fe1 N6 1.994(2) . ?
Fe1 N4 2.0008(16) . ?
Fe1 N2 2.0012(16) . ?
Fe1 N1 2.0020(15) . ?
Fe1 N3 2.0031(15) . ?
Fe2 N11 1.8129(17) . ?
Fe2 N7 1.9947(15) . ?
Fe2 N9 1.9962(15) . ?
Fe2 N10 1.9982(15) . ?
Fe2 N8 2.0005(15) . ?
Fe2 O4 2.1415(14) . ?
O1 N5 1.195(3) . ?
O2 N6 1.171(3) . ?
N1 C1 1.374(2) . ?
N1 C4 1.375(2) . ?
N2 C9 1.375(2) . ?
N2 C6 1.376(2) . ?
N3 C14 1.375(2) . ?
N3 C11 1.377(2) . ?
N4 C19 1.371(2) . ?
N4 C16 1.373(2) . ?
N5 C45 1.444(3) . ?
N5 H5NA 0.9100 . ?
N5 H5NB 0.9100 . ?
N6 C51 1.449(3) . ?
N6 H6NA 0.9100 . ?
N6 H6NB 0.9100 . ?
N7 C60 1.371(2) . ?
N7 C57 1.378(2) . ?
N8 C62 1.375(2) . ?
N8 C65 1.376(2) . ?
N9 C70 1.374(2) . ?
N9 C67 1.378(2) . ?
N10 C72 1.378(2) . ?
N10 C75 1.379(2) . ?
N11 O3 1.253(2) . ?
N11 C101 1.457(2) . ?
C1 C20 1.391(3) . ?
C1 C2 1.441(2) . ?
C2 C3 1.340(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.442(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(3) . ?
C5 C6 1.395(2) . ?
C5 C21 1.497(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.354(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.432(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.389(3) . ?
C10 C27 1.499(2) . ?
C11 C12 1.438(3) . ?
C12 C13 1.347(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.438(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.398(2) . ?
C15 C33 1.493(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.349(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.435(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(3) . ?
C20 C39 1.497(2) . ?
C21 C26 1.393(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.352(7) . ?
C27 C28A 1.371(6) . ?
C27 C28 1.403(6) . ?
C27 C32A 1.413(7) . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.444(7) . ?
C29 H29A 0.9500 . ?
C28A C29A 1.393(8) . ?
C28A H28B 0.9500 . ?
C29A C30 1.314(6) . ?
C29A H29B 0.9500 . ?
C30 C31 1.312(9) . ?
C30 C31A 1.430(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(11) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C31A C32A 1.397(11) . ?
C31A H31B 0.9500 . ?
C32A H32B 0.9500 . ?
C33 C38 1.392(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.384(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.388(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.388(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(3) . ?
C45 C50 1.391(3) . ?
C46 C47 1.385(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.384(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(3) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.386(3) . ?
C51 C56 1.387(3) . ?
C52 C53 1.391(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C76 1.390(2) . ?
C57 C58 1.440(2) . ?
C58 C59 1.351(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.439(2) . ?
C59 H59A 0.9500 . ?
C60 C61 1.394(2) . ?
C61 C62 1.391(2) . ?
C61 C77 1.496(2) . ?
C62 C63 1.442(2) . ?
C63 C64 1.345(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.443(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.391(3) . ?
C66 C67 1.393(3) . ?
C66 C83 1.495(8) . ?
C66 C83A 1.509(9) . ?
C67 C68 1.443(3) . ?
C68 C69 1.345(3) . ?
C68 H68A 0.9500 . ?
C69 C70 1.445(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.393(3) . ?
C71 C72 1.395(2) . ?
C71 C89 1.499(2) . ?
C72 C73 1.440(2) . ?
C73 C74 1.352(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.438(2) . ?
C74 H74A 0.9500 . ?
C75 C76 1.390(3) . ?
C76 C95 1.496(2) . ?
C77 C78 1.390(3) . ?
C77 C82 1.393(3) . ?
C78 C79 1.392(3) . ?
C78 H78A 0.9500 . ?
C79 C80 1.385(3) . ?
C79 H79A 0.9500 . ?
C80 C81 1.382(3) . ?
C80 H80A 0.9500 . ?
C81 C82 1.392(3) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
C83 C84 1.385(9) . ?
C83 C88 1.389(9) . ?
C84 C85 1.404(9) . ?
C84 H84A 0.9500 . ?
C85 C86 1.382(8) . ?
C85 H85A 0.9500 . ?
C86 C87 1.367(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.387(8) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C83A C88A 1.390(9) . ?
C83A C84A 1.397(9) . ?
C84A C85A 1.385(8) . ?
C84A H84B 0.9500 . ?
C85A C86A 1.382(8) . ?
C85A H85B 0.9500 . ?
C86A C87A 1.387(8) . ?
C86A H86B 0.9500 . ?
C87A C88A 1.394(9) . ?
C87A H87B 0.9500 . ?
C88A H88B 0.9500 . ?
C89 C90 1.392(3) . ?
C89 C94 1.394(3) . ?
C90 C91 1.392(3) . ?
C90 H90A 0.9500 . ?
C91 C92 1.378(3) . ?
C91 H91A 0.9500 . ?
C92 C93 1.387(3) . ?
C92 H92A 0.9500 . ?
C93 C94 1.394(3) . ?
C93 H93A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 C100 1.389(3) . ?
C95 C96 1.389(3) . ?
C96 C97 1.393(3) . ?
C96 H96A 0.9500 . ?
C97 C98 1.376(3) . ?
C97 H97A 0.9500 . ?
C98 C99 1.382(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.390(3) . ?
C99 H99A 0.9500 . ?
C100 H10D 0.9500 . ?
C101 C106 1.383(3) . ?
C101 C102 1.386(3) . ?
C102 C103 1.383(3) . ?
C102 H10E 0.9500 . ?
C103 C104 1.389(3) . ?
C103 H10H 0.9500 . ?
C104 C105 1.385(3) . ?
C104 H10C 0.9500 . ?
C105 C106 1.387(3) . ?
C105 H10A 0.9500 . ?
C106 H10B 0.9500 . ?
C107 O4 1.410(7) . ?
C107 C108 1.568(12) . ?
C107 H10I 0.9900 . ?
C107 H10L 0.9900 . ?
C108 C109 1.497(10) . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C17A O4 1.463(8) . ?
C17A C18A 1.484(14) . ?
C17A H10M 0.9900 . ?
C17A H10N 0.9900 . ?
C18A C109 1.542(8) . ?
C18A H10P 0.9900 . ?
C18A H10Q 0.9900 . ?
C109 C110 1.517(3) . ?
C109 H10F 0.9900 . ?
C109 H10G 0.9900 . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C110 O4 1.430(2) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
O10 C114 1.425(10) . ?
O10 C111 1.445(9) . ?
C111 C112 1.547(11) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.486(11) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.580(11) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
O11 C115 1.410(10) . ?
O11 C118 1.466(10) . ?
C115 C116 1.428(10) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 C117 1.278(12) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.655(12) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?

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
N5 Fe1 N6 176.37(7) . . ?
N5 Fe1 N4 91.11(7) . . ?
N6 Fe1 N4 91.02(7) . . ?
N5 Fe1 N2 89.52(7) . . ?
N6 Fe1 N2 88.34(7) . . ?
N4 Fe1 N2 179.36(7) . . ?
N5 Fe1 N1 92.14(6) . . ?
N6 Fe1 N1 90.80(7) . . ?
N4 Fe1 N1 89.83(6) . . ?
N2 Fe1 N1 90.24(6) . . ?
N5 Fe1 N3 88.52(7) . . ?
N6 Fe1 N3 88.54(7) . . ?
N4 Fe1 N3 90.08(6) . . ?
N2 Fe1 N3 89.84(6) . . ?
N1 Fe1 N3 179.33(6) . . ?
N11 Fe2 N7 94.09(7) . . ?
N11 Fe2 N9 92.45(7) . . ?
N7 Fe2 N9 173.45(6) . . ?
N11 Fe2 N10 96.47(7) . . ?
N7 Fe2 N10 89.45(6) . . ?
N9 Fe2 N10 90.21(6) . . ?
N11 Fe2 N8 86.39(7) . . ?
N7 Fe2 N8 90.14(6) . . ?
N9 Fe2 N8 89.87(6) . . ?
N10 Fe2 N8 177.13(6) . . ?
N11 Fe2 O4 175.25(6) . . ?
N7 Fe2 O4 86.67(6) . . ?
N9 Fe2 O4 86.78(6) . . ?
N10 Fe2 O4 88.22(6) . . ?
N8 Fe2 O4 88.92(6) . . ?
C1 N1 C4 105.60(14) . . ?
C1 N1 Fe1 127.49(13) . . ?
C4 N1 Fe1 126.91(12) . . ?
C9 N2 C6 105.63(15) . . ?
C9 N2 Fe1 127.26(12) . . ?
C6 N2 Fe1 127.06(12) . . ?
C14 N3 C11 105.57(15) . . ?
C14 N3 Fe1 127.21(12) . . ?
C11 N3 Fe1 127.21(13) . . ?
C19 N4 C16 105.83(15) . . ?
C19 N4 Fe1 126.87(12) . . ?
C16 N4 Fe1 127.12(12) . . ?
O1 N5 C45 117.7(2) . . ?
O1 N5 Fe1 119.88(18) . . ?
C45 N5 Fe1 121.75(13) . . ?
C45 N5 H5NA 106.9 . . ?
Fe1 N5 H5NA 106.9 . . ?
C45 N5 H5NB 106.9 . . ?
Fe1 N5 H5NB 106.9 . . ?
H5NA N5 H5NB 106.7 . . ?
O2 N6 C51 116.3(2) . . ?
O2 N6 Fe1 118.8(2) . . ?
C51 N6 Fe1 121.79(13) . . ?
C51 N6 H6NA 106.9 . . ?
Fe1 N6 H6NA 106.9 . . ?
C51 N6 H6NB 106.9 . . ?
Fe1 N6 H6NB 106.9 . . ?
H6NA N6 H6NB 106.7 . . ?
C60 N7 C57 105.39(14) . . ?
C60 N7 Fe2 127.09(12) . . ?
C57 N7 Fe2 127.53(12) . . ?
C62 N8 C65 105.93(14) . . ?
C62 N8 Fe2 126.01(12) . . ?
C65 N8 Fe2 127.20(12) . . ?
C70 N9 C67 105.56(14) . . ?
C70 N9 Fe2 127.13(12) . . ?
C67 N9 Fe2 127.32(12) . . ?
C72 N10 C75 105.64(14) . . ?
C72 N10 Fe2 126.51(12) . . ?
C75 N10 Fe2 127.77(12) . . ?
O3 N11 C101 113.46(15) . . ?
O3 N11 Fe2 121.62(13) . . ?
C101 N11 Fe2 123.47(12) . . ?
N1 C1 C20 125.83(16) . . ?
N1 C1 C2 110.25(16) . . ?
C20 C1 C2 123.91(16) . . ?
C3 C2 C1 106.89(16) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
C2 C3 C4 107.37(17) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C5 126.12(16) . . ?
N1 C4 C3 109.88(16) . . ?
C5 C4 C3 124.00(17) . . ?
C4 C5 C6 123.77(17) . . ?
C4 C5 C21 117.85(16) . . ?
C6 C5 C21 118.38(17) . . ?
N2 C6 C5 125.82(18) . . ?
N2 C6 C7 110.19(16) . . ?
C5 C6 C7 123.99(17) . . ?
C8 C7 C6 106.69(17) . . ?
C8 C7 H7A 126.7 . . ?
C6 C7 H7A 126.7 . . ?
C7 C8 C9 107.23(17) . . ?
C7 C8 H8A 126.4 . . ?
C9 C8 H8A 126.4 . . ?
N2 C9 C10 125.95(17) . . ?
N2 C9 C8 110.24(16) . . ?
C10 C9 C8 123.81(17) . . ?
C11 C10 C9 123.64(17) . . ?
C11 C10 C27 118.21(16) . . ?
C9 C10 C27 118.11(17) . . ?
N3 C11 C10 125.98(16) . . ?
N3 C11 C12 110.11(17) . . ?
C10 C11 C12 123.92(17) . . ?
C13 C12 C11 107.06(16) . . ?
C13 C12 H12A 126.5 . . ?
C11 C12 H12A 126.5 . . ?
C12 C13 C14 107.12(17) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
N3 C14 C15 125.87(16) . . ?
N3 C14 C13 110.10(17) . . ?
C15 C14 C13 124.03(17) . . ?
C14 C15 C16 123.58(18) . . ?
C14 C15 C33 118.07(16) . . ?
C16 C15 C33 118.33(17) . . ?
N4 C16 C15 126.06(18) . . ?
N4 C16 C17 110.00(16) . . ?
C15 C16 C17 123.90(18) . . ?
C18 C17 C16 107.00(18) . . ?
C18 C17 H17A 126.5 . . ?
C16 C17 H17A 126.5 . . ?
C17 C18 C19 107.03(17) . . ?
C17 C18 H18A 126.5 . . ?
C19 C18 H18A 126.5 . . ?
N4 C19 C20 126.55(17) . . ?
N4 C19 C18 110.13(16) . . ?
C20 C19 C18 123.31(17) . . ?
C1 C20 C19 123.28(17) . . ?
C1 C20 C39 118.66(16) . . ?
C19 C20 C39 118.06(17) . . ?
C26 C21 C22 118.41(17) . . ?
C26 C21 C5 120.75(17) . . ?
C22 C21 C5 120.83(17) . . ?
C23 C22 C21 120.78(18) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.12(18) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.62(18) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C21 120.75(18) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C32 C27 C28 118.9(4) . . ?
C28A C27 C32A 117.5(4) . . ?
C32 C27 C10 121.0(3) . . ?
C28A C27 C10 123.9(3) . . ?
C28 C27 C10 120.2(3) . . ?
C32A C27 C10 118.4(3) . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 118.9(5) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C27 C28A C29A 122.1(5) . . ?
C27 C28A H28B 119.0 . . ?
C29A C28A H28B 119.0 . . ?
C30 C29A C28A 120.8(5) . . ?
C30 C29A H29B 119.6 . . ?
C28A C29A H29B 119.6 . . ?
C29A C30 C31A 120.5(4) . . ?
C31 C30 C29 118.2(4) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 123.2(7) . . ?
C30 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C27 C32 C31 120.6(6) . . ?
C27 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32A C31A C30 118.4(6) . . ?
C32A C31A H31B 120.8 . . ?
C30 C31A H31B 120.8 . . ?
C31A C32A C27 120.4(6) . . ?
C31A C32A H32B 119.8 . . ?
C27 C32A H32B 119.8 . . ?
C38 C33 C34 118.15(18) . . ?
C38 C33 C15 121.40(17) . . ?
C34 C33 C15 120.45(18) . . ?
C35 C34 C33 120.90(19) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C36 C35 C34 120.46(18) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.37(18) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C33 120.89(19) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C44 C39 C40 118.92(17) . . ?
C44 C39 C20 120.99(17) . . ?
C40 C39 C20 120.08(17) . . ?
C41 C40 C39 120.67(18) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C42 C41 C40 119.76(18) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 120.04(18) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.24(19) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C39 C44 C43 120.34(18) . . ?
C39 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C46 C45 C50 120.50(19) . . ?
C46 C45 N5 119.20(18) . . ?
C50 C45 N5 120.30(18) . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49A 119.7 . . ?
C50 C49 H49A 119.7 . . ?
C49 C50 C45 119.2(2) . . ?
C49 C50 H50A 120.4 . . ?
C45 C50 H50A 120.4 . . ?
C52 C51 C56 120.65(19) . . ?
C52 C51 N6 119.19(19) . . ?
C56 C51 N6 120.13(18) . . ?
C51 C52 C53 119.0(2) . . ?
C51 C52 H52A 120.5 . . ?
C53 C52 H52A 120.5 . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.1(2) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C51 C56 C55 119.7(2) . . ?
C51 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
N7 C57 C76 125.89(16) . . ?
N7 C57 C58 110.31(15) . . ?
C76 C57 C58 123.71(16) . . ?
C59 C58 C57 106.79(16) . . ?
C59 C58 H58A 126.6 . . ?
C57 C58 H58A 126.6 . . ?
C58 C59 C60 106.97(16) . . ?
C58 C59 H59A 126.5 . . ?
C60 C59 H59A 126.5 . . ?
N7 C60 C61 125.69(16) . . ?
N7 C60 C59 110.53(15) . . ?
C61 C60 C59 123.76(16) . . ?
C62 C61 C60 123.67(16) . . ?
C62 C61 C77 117.27(16) . . ?
C60 C61 C77 119.06(16) . . ?
N8 C62 C61 126.08(16) . . ?
N8 C62 C63 109.77(15) . . ?
C61 C62 C63 124.13(16) . . ?
C64 C63 C62 107.38(16) . . ?
C64 C63 H63A 126.3 . . ?
C62 C63 H63A 126.3 . . ?
C63 C64 C65 106.91(16) . . ?
C63 C64 H64A 126.5 . . ?
C65 C64 H64A 126.5 . . ?
N8 C65 C66 125.41(16) . . ?
N8 C65 C64 109.98(16) . . ?
C66 C65 C64 124.60(16) . . ?
C65 C66 C67 123.81(17) . . ?
C65 C66 C83 119.1(9) . . ?
C67 C66 C83 116.7(8) . . ?
C65 C66 C83A 115.3(8) . . ?
C67 C66 C83A 120.7(8) . . ?
N9 C67 C66 125.72(16) . . ?
N9 C67 C68 110.16(16) . . ?
C66 C67 C68 124.08(17) . . ?
C69 C68 C67 107.06(17) . . ?
C69 C68 H68A 126.5 . . ?
C67 C68 H68A 126.5 . . ?
C68 C69 C70 107.00(17) . . ?
C68 C69 H69A 126.5 . . ?
C70 C69 H69A 126.5 . . ?
N9 C70 C71 125.71(16) . . ?
N9 C70 C69 110.22(16) . . ?
C71 C70 C69 124.02(17) . . ?
C70 C71 C72 123.81(16) . . ?
C70 C71 C89 118.35(15) . . ?
C72 C71 C89 117.69(16) . . ?
N10 C72 C71 125.65(16) . . ?
N10 C72 C73 110.00(15) . . ?
C71 C72 C73 124.07(16) . . ?
C74 C73 C72 107.14(16) . . ?
C74 C73 H73A 126.4 . . ?
C72 C73 H73A 126.4 . . ?
C73 C74 C75 107.00(16) . . ?
C73 C74 H74A 126.5 . . ?
C75 C74 H74A 126.5 . . ?
N10 C75 C76 125.48(16) . . ?
N10 C75 C74 110.16(15) . . ?
C76 C75 C74 124.36(16) . . ?
C75 C76 C57 123.48(16) . . ?
C75 C76 C95 118.80(16) . . ?
C57 C76 C95 117.72(16) . . ?
C78 C77 C82 118.89(17) . . ?
C78 C77 C61 120.21(17) . . ?
C82 C77 C61 120.85(18) . . ?
C77 C78 C79 120.83(19) . . ?
C77 C78 H78A 119.6 . . ?
C79 C78 H78A 119.6 . . ?
C80 C79 C78 119.8(2) . . ?
C80 C79 H79A 120.1 . . ?
C78 C79 H79A 120.1 . . ?
C81 C80 C79 119.85(18) . . ?
C81 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
C80 C81 C82 120.44(19) . . ?
C80 C81 H81A 119.8 . . ?
C82 C81 H81A 119.8 . . ?
C81 C82 C77 120.2(2) . . ?
C81 C82 H82A 119.9 . . ?
C77 C82 H82A 119.9 . . ?
C84 C83 C88 119.4(7) . . ?
C84 C83 C66 118.2(8) . . ?
C88 C83 C66 122.4(8) . . ?
C83 C84 C85 120.4(7) . . ?
C83 C84 H84A 119.8 . . ?
C85 C84 H84A 119.8 . . ?
C86 C85 C84 118.9(7) . . ?
C86 C85 H85A 120.6 . . ?
C84 C85 H85A 120.6 . . ?
C87 C86 C85 120.8(6) . . ?
C87 C86 H86A 119.6 . . ?
C85 C86 H86A 119.6 . . ?
C86 C87 C88 120.6(7) . . ?
C86 C87 H87A 119.7 . . ?
C88 C87 H87A 119.7 . . ?
C87 C88 C83 119.8(7) . . ?
C87 C88 H88A 120.1 . . ?
C83 C88 H88A 120.1 . . ?
C88A C83A C84A 118.1(7) . . ?
C88A C83A C66 118.1(8) . . ?
C84A C83A C66 123.6(8) . . ?
C85A C84A C83A 119.8(7) . . ?
C85A C84A H84B 120.1 . . ?
C83A C84A H84B 120.1 . . ?
C86A C85A C84A 121.5(7) . . ?
C86A C85A H85B 119.3 . . ?
C84A C85A H85B 119.3 . . ?
C85A C86A C87A 119.8(6) . . ?
C85A C86A H86B 120.1 . . ?
C87A C86A H86B 120.1 . . ?
C86A C87A C88A 118.6(7) . . ?
C86A C87A H87B 120.7 . . ?
C88A C87A H87B 120.7 . . ?
C83A C88A C87A 122.3(7) . . ?
C83A C88A H88B 118.9 . . ?
C87A C88A H88B 118.9 . . ?
C90 C89 C94 118.61(17) . . ?
C90 C89 C71 119.70(17) . . ?
C94 C89 C71 121.70(16) . . ?
C89 C90 C91 120.89(19) . . ?
C89 C90 H90A 119.6 . . ?
C91 C90 H90A 119.6 . . ?
C92 C91 C90 120.08(18) . . ?
C92 C91 H91A 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C91 C92 C93 119.79(18) . . ?
C91 C92 H92A 120.1 . . ?
C93 C92 H92A 120.1 . . ?
C92 C93 C94 120.26(19) . . ?
C92 C93 H93A 119.9 . . ?
C94 C93 H93A 119.9 . . ?
C93 C94 C89 120.37(18) . . ?
C93 C94 H94A 119.8 . . ?
C89 C94 H94A 119.8 . . ?
C100 C95 C96 118.80(17) . . ?
C100 C95 C76 121.15(17) . . ?
C96 C95 C76 120.03(17) . . ?
C95 C96 C97 120.5(2) . . ?
C95 C96 H96A 119.8 . . ?
C97 C96 H96A 119.8 . . ?
C98 C97 C96 120.3(2) . . ?
C98 C97 H97A 119.9 . . ?
C96 C97 H97A 119.9 . . ?
C97 C98 C99 119.68(18) . . ?
C97 C98 H98A 120.2 . . ?
C99 C98 H98A 120.2 . . ?
C98 C99 C100 120.3(2) . . ?
C98 C99 H99A 119.9 . . ?
C100 C99 H99A 119.9 . . ?
C95 C100 C99 120.4(2) . . ?
C95 C100 H10D 119.8 . . ?
C99 C100 H10D 119.8 . . ?
C106 C101 C102 121.59(18) . . ?
C106 C101 N11 121.03(16) . . ?
C102 C101 N11 117.38(16) . . ?
C103 C102 C101 118.81(18) . . ?
C103 C102 H10E 120.6 . . ?
C101 C102 H10E 120.6 . . ?
C102 C103 C104 120.53(18) . . ?
C102 C103 H10H 119.7 . . ?
C104 C103 H10H 119.7 . . ?
C105 C104 C103 119.71(18) . . ?
C105 C104 H10C 120.1 . . ?
C103 C104 H10C 120.1 . . ?
C104 C105 C106 120.50(18) . . ?
C104 C105 H10A 119.7 . . ?
C106 C105 H10A 119.7 . . ?
C101 C106 C105 118.83(18) . . ?
C101 C106 H10B 120.6 . . ?
C105 C106 H10B 120.6 . . ?
O4 C107 C108 102.1(5) . . ?
O4 C107 H10I 111.4 . . ?
C108 C107 H10I 111.4 . . ?
O4 C107 H10L 111.4 . . ?
C108 C107 H10L 111.4 . . ?
H10I C107 H10L 109.2 . . ?
C109 C108 C107 99.6(5) . . ?
C109 C108 H10J 111.9 . . ?
C107 C108 H10J 111.9 . . ?
C109 C108 H10K 111.9 . . ?
C107 C108 H10K 111.9 . . ?
H10J C108 H10K 109.6 . . ?
O4 C17A C18A 105.8(6) . . ?
O4 C17A H10M 110.6 . . ?
C18A C17A H10M 110.6 . . ?
O4 C17A H10N 110.6 . . ?
C18A C17A H10N 110.6 . . ?
H10M C17A H10N 108.7 . . ?
C17A C18A C109 104.5(6) . . ?
C17A C18A H10P 110.9 . . ?
C109 C18A H10P 110.9 . . ?
C17A C18A H10Q 110.9 . . ?
C109 C18A H10Q 110.9 . . ?
H10P C18A H10Q 108.9 . . ?
C108 C109 C110 103.3(4) . . ?
C110 C109 C18A 105.8(3) . . ?
C108 C109 H10F 111.1 . . ?
C110 C109 H10F 111.1 . . ?
C108 C109 H10G 111.1 . . ?
C110 C109 H10G 111.1 . . ?
H10F C109 H10G 109.1 . . ?
C110 C109 H10R 110.6 . . ?
C18A C109 H10R 110.6 . . ?
C110 C109 H10S 110.6 . . ?
C18A C109 H10S 110.6 . . ?
H10R C109 H10S 108.7 . . ?
O4 C110 C109 106.67(18) . . ?
O4 C110 H11A 110.4 . . ?
C109 C110 H11A 110.4 . . ?
O4 C110 H11B 110.4 . . ?
C109 C110 H11B 110.4 . . ?
H11A C110 H11B 108.6 . . ?
C107 O4 C110 109.0(3) . . ?
C110 O4 C17A 110.2(4) . . ?
C107 O4 Fe2 124.9(3) . . ?
C110 O4 Fe2 126.00(12) . . ?
C17A O4 Fe2 121.1(4) . . ?
C114 O10 C111 106.8(6) . . ?
O10 C111 C112 102.1(7) . . ?
O10 C111 H11C 111.3 . . ?
C112 C111 H11C 111.3 . . ?
O10 C111 H11D 111.3 . . ?
C112 C111 H11D 111.3 . . ?
H11C C111 H11D 109.2 . . ?
C113 C112 C111 108.6(7) . . ?
C113 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
C113 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
C112 C113 C114 95.2(7) . . ?
C112 C113 H11G 112.7 . . ?
C114 C113 H11G 112.7 . . ?
C112 C113 H11H 112.7 . . ?
C114 C113 H11H 112.7 . . ?
H11G C113 H11H 110.2 . . ?
O10 C114 C113 113.1(8) . . ?
O10 C114 H11I 109.0 . . ?
C113 C114 H11I 109.0 . . ?
O10 C114 H11J 109.0 . . ?
C113 C114 H11J 109.0 . . ?
H11I C114 H11J 107.8 . . ?
C115 O11 C118 111.8(8) . . ?
O11 C115 C116 106.5(8) . . ?
O11 C115 H11K 110.4 . . ?
C116 C115 H11K 110.4 . . ?
O11 C115 H11L 110.4 . . ?
C116 C115 H11L 110.4 . . ?
H11K C115 H11L 108.6 . . ?
C117 C116 C115 109.8(9) . . ?
C117 C116 H11M 109.7 . . ?
C115 C116 H11M 109.7 . . ?
C117 C116 H11N 109.7 . . ?
C115 C116 H11N 109.7 . . ?
H11M C116 H11N 108.2 . . ?
C116 C117 C118 110.5(7) . . ?
C116 C117 H11O 109.6 . . ?
C118 C117 H11O 109.6 . . ?
C116 C117 H11P 109.6 . . ?
C118 C117 H11P 109.6 . . ?
H11O C117 H11P 108.1 . . ?
O11 C118 C117 96.1(6) . . ?
O11 C118 H11Q 112.5 . . ?
C117 C118 H11Q 112.5 . . ?
O11 C118 H11R 112.5 . . ?
C117 C118 H11R 112.5 . . ?
H11Q C118 H11R 110.0 . . ?

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
N7 Fe2 N11 O3 -151.96(14) . . . . ?
N9 Fe2 N11 O3 27.64(15) . . . . ?
N10 Fe2 N11 O3 118.12(14) . . . . ?
N8 Fe2 N11 O3 -62.08(14) . . . . ?
N7 Fe2 N11 C101 13.42(15) . . . . ?
N9 Fe2 N11 C101 -166.98(14) . . . . ?
N10 Fe2 N11 C101 -76.49(14) . . . . ?
N8 Fe2 N11 C101 103.30(14) . . . . ?
C4 N1 C1 C20 178.85(17) . . . . ?
Fe1 N1 C1 C20 -1.9(3) . . . . ?
C4 N1 C1 C2 -0.1(2) . . . . ?
Fe1 N1 C1 C2 179.15(12) . . . . ?
N1 C1 C2 C3 0.7(2) . . . . ?
C20 C1 C2 C3 -178.23(18) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 N1 C4 C5 178.98(18) . . . . ?
Fe1 N1 C4 C5 -0.3(3) . . . . ?
C1 N1 C4 C3 -0.6(2) . . . . ?
Fe1 N1 C4 C3 -179.79(12) . . . . ?
C2 C3 C4 N1 1.0(2) . . . . ?
C2 C3 C4 C5 -178.53(18) . . . . ?
N1 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 178.96(18) . . . . ?
N1 C4 C5 C21 179.54(17) . . . . ?
C3 C4 C5 C21 -1.0(3) . . . . ?
C9 N2 C6 C5 178.86(18) . . . . ?
Fe1 N2 C6 C5 -3.4(3) . . . . ?
C9 N2 C6 C7 -1.6(2) . . . . ?
Fe1 N2 C6 C7 176.17(13) . . . . ?
C4 C5 C6 N2 2.4(3) . . . . ?
C21 C5 C6 N2 -177.61(17) . . . . ?
C4 C5 C6 C7 -177.08(19) . . . . ?
C21 C5 C6 C7 2.9(3) . . . . ?
N2 C6 C7 C8 1.6(2) . . . . ?
C5 C6 C7 C8 -178.84(19) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 N2 C9 C10 -179.75(18) . . . . ?
Fe1 N2 C9 C10 2.5(3) . . . . ?
C6 N2 C9 C8 1.0(2) . . . . ?
Fe1 N2 C9 C8 -176.72(13) . . . . ?
C7 C8 C9 N2 0.0(2) . . . . ?
C7 C8 C9 C10 -179.31(19) . . . . ?
N2 C9 C10 C11 -4.6(3) . . . . ?
C8 C9 C10 C11 174.55(19) . . . . ?
N2 C9 C10 C27 173.28(17) . . . . ?
C8 C9 C10 C27 -7.6(3) . . . . ?
C14 N3 C11 C10 178.12(18) . . . . ?
Fe1 N3 C11 C10 -0.9(3) . . . . ?
C14 N3 C11 C12 -1.9(2) . . . . ?
Fe1 N3 C11 C12 179.09(13) . . . . ?
C9 C10 C11 N3 3.7(3) . . . . ?
C27 C10 C11 N3 -174.13(17) . . . . ?
C9 C10 C11 C12 -176.25(18) . . . . ?
C27 C10 C11 C12 5.9(3) . . . . ?
N3 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -179.05(18) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C11 N3 C14 C15 -178.24(18) . . . . ?
Fe1 N3 C14 C15 0.8(3) . . . . ?
C11 N3 C14 C13 2.1(2) . . . . ?
Fe1 N3 C14 C13 -178.87(13) . . . . ?
C12 C13 C14 N3 -1.6(2) . . . . ?
C12 C13 C14 C15 178.77(18) . . . . ?
N3 C14 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 C16 178.14(19) . . . . ?
N3 C14 C15 C33 176.82(17) . . . . ?
C13 C14 C15 C33 -3.6(3) . . . . ?
C19 N4 C16 C15 178.65(18) . . . . ?
Fe1 N4 C16 C15 3.3(3) . . . . ?
C19 N4 C16 C17 0.7(2) . . . . ?
Fe1 N4 C16 C17 -174.64(14) . . . . ?
C14 C15 C16 N4 -0.7(3) . . . . ?
C33 C15 C16 N4 -178.95(17) . . . . ?
C14 C15 C16 C17 176.96(19) . . . . ?
C33 C15 C16 C17 -1.3(3) . . . . ?
N4 C16 C17 C18 -0.1(2) . . . . ?
C15 C16 C17 C18 -178.06(19) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C16 N4 C19 C20 179.60(18) . . . . ?
Fe1 N4 C19 C20 -5.0(3) . . . . ?
C16 N4 C19 C18 -1.1(2) . . . . ?
Fe1 N4 C19 C18 174.30(13) . . . . ?
C17 C18 C19 N4 1.1(2) . . . . ?
C17 C18 C19 C20 -179.61(19) . . . . ?
N1 C1 C20 C19 1.1(3) . . . . ?
C2 C1 C20 C19 179.92(18) . . . . ?
N1 C1 C20 C39 -178.29(17) . . . . ?
C2 C1 C20 C39 0.5(3) . . . . ?
N4 C19 C20 C1 2.5(3) . . . . ?
C18 C19 C20 C1 -176.70(19) . . . . ?
N4 C19 C20 C39 -178.05(17) . . . . ?
C18 C19 C20 C39 2.7(3) . . . . ?
C4 C5 C21 C26 -117.4(2) . . . . ?
C6 C5 C21 C26 62.7(2) . . . . ?
C4 C5 C21 C22 61.7(2) . . . . ?
C6 C5 C21 C22 -118.3(2) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C5 C21 C22 C23 -178.59(17) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
C5 C21 C26 C25 178.35(18) . . . . ?
C11 C10 C27 C32 101.6(4) . . . . ?
C9 C10 C27 C32 -76.4(4) . . . . ?
C11 C10 C27 C28A -110.9(4) . . . . ?
C9 C10 C27 C28A 71.1(4) . . . . ?
C11 C10 C27 C28 -77.1(4) . . . . ?
C9 C10 C27 C28 104.9(4) . . . . ?
C11 C10 C27 C32A 72.7(4) . . . . ?
C9 C10 C27 C32A -105.3(4) . . . . ?
C32 C27 C28 C29 0.9(8) . . . . ?
C10 C27 C28 C29 179.7(5) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
C32A C27 C28A C29A -3.6(7) . . . . ?
C10 C27 C28A C29A 180.0(4) . . . . ?
C27 C28A C29A C30 -0.1(9) . . . . ?
C28A C29A C30 C31A 4.6(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?
C28 C27 C32 C31 -0.8(8) . . . . ?
C10 C27 C32 C31 -179.5(5) . . . . ?
C30 C31 C32 C27 0.7(10) . . . . ?
C29A C30 C31A C32A -5.3(9) . . . . ?
C30 C31A C32A C27 1.5(11) . . . . ?
C28A C27 C32A C31A 2.8(9) . . . . ?
C10 C27 C32A C31A 179.4(6) . . . . ?
C14 C15 C33 C38 121.2(2) . . . . ?
C16 C15 C33 C38 -60.4(3) . . . . ?
C14 C15 C33 C34 -59.1(2) . . . . ?
C16 C15 C33 C34 119.3(2) . . . . ?
C38 C33 C34 C35 0.3(3) . . . . ?
C15 C33 C34 C35 -179.40(17) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C33 0.6(3) . . . . ?
C34 C33 C38 C37 -0.8(3) . . . . ?
C15 C33 C38 C37 178.83(18) . . . . ?
C1 C20 C39 C44 -114.1(2) . . . . ?
C19 C20 C39 C44 66.4(2) . . . . ?
C1 C20 C39 C40 67.2(2) . . . . ?
C19 C20 C39 C40 -112.3(2) . . . . ?
C44 C39 C40 C41 -1.4(3) . . . . ?
C20 C39 C40 C41 177.30(17) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C43 1.2(3) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C40 C39 C44 C43 1.2(3) . . . . ?
C20 C39 C44 C43 -177.45(18) . . . . ?
C42 C43 C44 C39 0.1(3) . . . . ?
O1 N5 C45 C46 75.2(3) . . . . ?
Fe1 N5 C45 C46 -95.2(2) . . . . ?
O1 N5 C45 C50 -104.7(3) . . . . ?
Fe1 N5 C45 C50 84.9(2) . . . . ?
C50 C45 C46 C47 -0.6(3) . . . . ?
N5 C45 C46 C47 179.53(19) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C49 C50 C45 0.7(3) . . . . ?
C46 C45 C50 C49 0.1(3) . . . . ?
N5 C45 C50 C49 179.97(19) . . . . ?
O2 N6 C51 C52 67.7(3) . . . . ?
Fe1 N6 C51 C52 -92.0(2) . . . . ?
O2 N6 C51 C56 -114.2(3) . . . . ?
Fe1 N6 C51 C56 86.1(2) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
N6 C51 C52 C53 177.62(18) . . . . ?
C51 C52 C53 C54 0.6(3) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C52 C51 C56 C55 -0.1(3) . . . . ?
N6 C51 C56 C55 -178.22(19) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C60 N7 C57 C76 -175.06(18) . . . . ?
Fe2 N7 C57 C76 5.4(3) . . . . ?
C60 N7 C57 C58 1.5(2) . . . . ?
Fe2 N7 C57 C58 -178.03(12) . . . . ?
N7 C57 C58 C59 -1.6(2) . . . . ?
C76 C57 C58 C59 175.09(18) . . . . ?
C57 C58 C59 C60 0.9(2) . . . . ?
C57 N7 C60 C61 -179.32(18) . . . . ?
Fe2 N7 C60 C61 0.2(3) . . . . ?
C57 N7 C60 C59 -0.9(2) . . . . ?
Fe2 N7 C60 C59 178.62(13) . . . . ?
C58 C59 C60 N7 0.0(2) . . . . ?
C58 C59 C60 C61 178.42(18) . . . . ?
N7 C60 C61 C62 4.9(3) . . . . ?
C59 C60 C61 C62 -173.30(18) . . . . ?
N7 C60 C61 C77 -175.62(17) . . . . ?
C59 C60 C61 C77 6.2(3) . . . . ?
C65 N8 C62 C61 178.07(18) . . . . ?
Fe2 N8 C62 C61 -12.0(3) . . . . ?
C65 N8 C62 C63 -0.5(2) . . . . ?
Fe2 N8 C62 C63 169.40(13) . . . . ?
C60 C61 C62 N8 1.4(3) . . . . ?
C77 C61 C62 N8 -178.09(17) . . . . ?
C60 C61 C62 C63 179.79(18) . . . . ?
C77 C61 C62 C63 0.3(3) . . . . ?
N8 C62 C63 C64 1.5(2) . . . . ?
C61 C62 C63 C64 -177.11(18) . . . . ?
C62 C63 C64 C65 -1.8(2) . . . . ?
C62 N8 C65 C66 -179.22(19) . . . . ?
Fe2 N8 C65 C66 11.0(3) . . . . ?
C62 N8 C65 C64 -0.6(2) . . . . ?
Fe2 N8 C65 C64 -170.37(13) . . . . ?
C63 C64 C65 N8 1.6(2) . . . . ?
C63 C64 C65 C66 -179.79(19) . . . . ?
N8 C65 C66 C67 -7.7(3) . . . . ?
C64 C65 C66 C67 173.86(19) . . . . ?
N8 C65 C66 C83 165.1(6) . . . . ?
C64 C65 C66 C83 -13.3(6) . . . . ?
N8 C65 C66 C83A 177.1(6) . . . . ?
C64 C65 C66 C83A -1.3(6) . . . . ?
C70 N9 C67 C66 -176.87(19) . . . . ?
Fe2 N9 C67 C66 2.7(3) . . . . ?
C70 N9 C67 C68 0.8(2) . . . . ?
Fe2 N9 C67 C68 -179.56(14) . . . . ?
C65 C66 C67 N9 0.5(3) . . . . ?
C83 C66 C67 N9 -172.5(6) . . . . ?
C83A C66 C67 N9 175.4(6) . . . . ?
C65 C66 C67 C68 -176.9(2) . . . . ?
C83 C66 C67 C68 10.1(7) . . . . ?
C83A C66 C67 C68 -2.0(6) . . . . ?
N9 C67 C68 C69 -0.6(2) . . . . ?
C66 C67 C68 C69 177.2(2) . . . . ?
C67 C68 C69 C70 0.1(2) . . . . ?
C67 N9 C70 C71 176.65(19) . . . . ?
Fe2 N9 C70 C71 -3.0(3) . . . . ?
C67 N9 C70 C69 -0.8(2) . . . . ?
Fe2 N9 C70 C69 179.61(13) . . . . ?
C68 C69 C70 N9 0.4(2) . . . . ?
C68 C69 C70 C71 -177.04(19) . . . . ?
N9 C70 C71 C72 5.1(3) . . . . ?
C69 C70 C71 C72 -177.84(19) . . . . ?
N9 C70 C71 C89 -179.46(17) . . . . ?
C69 C70 C71 C89 -2.4(3) . . . . ?
C75 N10 C72 C71 171.62(18) . . . . ?
Fe2 N10 C72 C71 -11.5(3) . . . . ?
C75 N10 C72 C73 -2.48(19) . . . . ?
Fe2 N10 C72 C73 174.44(12) . . . . ?
C70 C71 C72 N10 2.6(3) . . . . ?
C89 C71 C72 N10 -172.95(17) . . . . ?
C70 C71 C72 C73 175.87(18) . . . . ?
C89 C71 C72 C73 0.4(3) . . . . ?
N10 C72 C73 C74 2.0(2) . . . . ?
C71 C72 C73 C74 -172.19(18) . . . . ?
C72 C73 C74 C75 -0.7(2) . . . . ?
C72 N10 C75 C76 -177.93(17) . . . . ?
Fe2 N10 C75 C76 5.2(3) . . . . ?
C72 N10 C75 C74 2.0(2) . . . . ?
Fe2 N10 C75 C74 -174.82(12) . . . . ?
C73 C74 C75 N10 -0.8(2) . . . . ?
C73 C74 C75 C76 179.14(18) . . . . ?
N10 C75 C76 C57 -6.1(3) . . . . ?
C74 C75 C76 C57 173.97(18) . . . . ?
N10 C75 C76 C95 174.74(17) . . . . ?
C74 C75 C76 C95 -5.2(3) . . . . ?
N7 C57 C76 C75 0.5(3) . . . . ?
C58 C57 C76 C75 -175.58(18) . . . . ?
N7 C57 C76 C95 179.75(17) . . . . ?
C58 C57 C76 C95 3.6(3) . . . . ?
C62 C61 C77 C78 66.6(2) . . . . ?
C60 C61 C77 C78 -112.9(2) . . . . ?
C62 C61 C77 C82 -110.8(2) . . . . ?
C60 C61 C77 C82 69.7(2) . . . . ?
C82 C77 C78 C79 0.6(3) . . . . ?
C61 C77 C78 C79 -176.91(18) . . . . ?
C77 C78 C79 C80 -0.1(3) . . . . ?
C78 C79 C80 C81 -0.3(3) . . . . ?
C79 C80 C81 C82 0.2(3) . . . . ?
C80 C81 C82 C77 0.3(3) . . . . ?
C78 C77 C82 C81 -0.7(3) . . . . ?
C61 C77 C82 C81 176.81(18) . . . . ?
C65 C66 C83 C84 73.6(17) . . . . ?
C67 C66 C83 C84 -113.1(14) . . . . ?
C65 C66 C83 C88 -105.9(15) . . . . ?
C67 C66 C83 C88 67.4(18) . . . . ?
C88 C83 C84 C85 3(2) . . . . ?
C66 C83 C84 C85 -176.1(13) . . . . ?
C83 C84 C85 C86 -2.9(17) . . . . ?
C84 C85 C86 C87 1.9(13) . . . . ?
C85 C86 C87 C88 -1.6(13) . . . . ?
C86 C87 C88 C83 2.2(17) . . . . ?
C84 C83 C88 C87 -3(2) . . . . ?
C66 C83 C88 C87 176.4(14) . . . . ?
C65 C66 C83A C88A -115.9(14) . . . . ?
C67 C66 C83A C88A 68.7(17) . . . . ?
C65 C66 C83A C84A 58.7(18) . . . . ?
C67 C66 C83A C84A -116.6(15) . . . . ?
C88A C83A C84A C85A -2(2) . . . . ?
C66 C83A C84A C85A -176.9(14) . . . . ?
C83A C84A C85A C86A 0.9(17) . . . . ?
C84A C85A C86A C87A 0.2(13) . . . . ?
C85A C86A C87A C88A 0.0(13) . . . . ?
C84A C83A C88A C87A 3(2) . . . . ?
C66 C83A C88A C87A 177.5(13) . . . . ?
C86A C87A C88A C83A -1.4(18) . . . . ?
C70 C71 C89 C90 -79.1(2) . . . . ?
C72 C71 C89 C90 96.6(2) . . . . ?
C70 C71 C89 C94 101.1(2) . . . . ?
C72 C71 C89 C94 -83.2(2) . . . . ?
C94 C89 C90 C91 -0.2(3) . . . . ?
C71 C89 C90 C91 179.94(17) . . . . ?
C89 C90 C91 C92 0.6(3) . . . . ?
C90 C91 C92 C93 -0.2(3) . . . . ?
C91 C92 C93 C94 -0.6(3) . . . . ?
C92 C93 C94 C89 1.0(3) . . . . ?
C90 C89 C94 C93 -0.6(3) . . . . ?
C71 C89 C94 C93 179.23(17) . . . . ?
C75 C76 C95 C100 87.8(2) . . . . ?
C57 C76 C95 C100 -91.5(2) . . . . ?
C75 C76 C95 C96 -93.9(2) . . . . ?
C57 C76 C95 C96 86.8(2) . . . . ?
C100 C95 C96 C97 0.5(3) . . . . ?
C76 C95 C96 C97 -177.9(2) . . . . ?
C95 C96 C97 C98 -0.8(4) . . . . ?
C96 C97 C98 C99 0.5(3) . . . . ?
C97 C98 C99 C100 0.2(3) . . . . ?
C96 C95 C100 C99 0.1(3) . . . . ?
C76 C95 C100 C99 178.49(18) . . . . ?
C98 C99 C100 C95 -0.4(3) . . . . ?
O3 N11 C101 C106 -128.32(19) . . . . ?
Fe2 N11 C101 C106 65.2(2) . . . . ?
O3 N11 C101 C102 51.8(2) . . . . ?
Fe2 N11 C101 C102 -114.64(18) . . . . ?
C106 C101 C102 C103 -1.4(3) . . . . ?
N11 C101 C102 C103 178.52(18) . . . . ?
C101 C102 C103 C104 1.7(3) . . . . ?
C102 C103 C104 C105 -0.8(3) . . . . ?
C103 C104 C105 C106 -0.5(3) . . . . ?
C102 C101 C106 C105 0.1(3) . . . . ?
N11 C101 C106 C105 -179.78(18) . . . . ?
C104 C105 C106 C101 0.8(3) . . . . ?
O4 C107 C108 C109 43.5(6) . . . . ?
O4 C17A C18A C109 -26.4(7) . . . . ?
C107 C108 C109 C110 -36.4(5) . . . . ?
C17A C18A C109 C110 19.0(6) . . . . ?
C108 C109 C110 O4 18.1(4) . . . . ?
C18A C109 C110 O4 -4.3(4) . . . . ?
C108 C107 O4 C110 -34.0(5) . . . . ?
C108 C107 O4 Fe2 150.7(4) . . . . ?
C109 C110 O4 C107 10.9(4) . . . . ?
C109 C110 O4 C17A -12.6(4) . . . . ?
C109 C110 O4 Fe2 -173.82(14) . . . . ?
C18A C17A O4 C110 25.1(7) . . . . ?
C18A C17A O4 Fe2 -172.6(4) . . . . ?
C114 O10 C111 C112 -23.8(11) . . . . ?
O10 C111 C112 C113 39.1(10) . . . . ?
C111 C112 C113 C114 -34.1(11) . . . . ?
C111 O10 C114 C113 3.0(14) . . . . ?
C112 C113 C114 O10 19.7(13) . . . . ?
C118 O11 C115 C116 22.4(13) . . . . ?
O11 C115 C116 C117 -23.4(17) . . . . ?
C115 C116 C117 C118 15.3(17) . . . . ?
C115 O11 C118 C117 -12.6(10) . . . . ?
C116 C117 C118 O11 -1.9(13) . . . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6



