# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Fe(2)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940647'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H59 Fe N2 O5'
_chemical_formula_weight         667.71

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'
Fe Fe 0.3463 0.8444 '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'

_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                   11.3237(2)
_cell_length_b                   17.5348(3)
_cell_length_c                   19.3250(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.572(2)
_cell_angle_gamma                90
_cell_volume                     3745.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11539
_cell_measurement_theta_min      3.8440
_cell_measurement_theta_max      28.6180

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.917
_cell_oxdiff_volume              3745.16(19)
_cell_oxdiff_measurement_reflns_used 11539
_exptl_absorpt_correction_T_min  0.59653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            34954
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.425
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7099
_reflns_number_gt                5327
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
Two molecules of disordered ethanol in unit cell
with 50% occupancy each 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7099
_refine_ls_number_parameters     447
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.041
_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 -0.37146(2) 0.64878(2) 0.51915(2) 0.01966(11) Uani 1 1 d . . . . .
O1 O -0.52644(12) 0.68351(8) 0.52249(7) 0.0222(3) Uani 1 1 d . . . . .
O2 O -0.34865(12) 0.58797(8) 0.60245(7) 0.0222(3) Uani 1 1 d . . . . .
O3 O -0.28053(13) 0.74747(8) 0.56143(8) 0.0294(4) Uani 1 1 d . . . . .
O4 O -0.17607(13) 0.65863(9) 0.52403(8) 0.0335(4) Uani 1 1 d . . . . .
N1 N -0.39925(15) 0.69185(10) 0.40634(9) 0.0248(4) Uani 1 1 d . . . . .
N2 N -0.37758(15) 0.54719(10) 0.46375(9) 0.0228(4) Uani 1 1 d . . . . .
C1 C -0.56821(17) 0.75287(12) 0.49933(11) 0.0229(5) Uani 1 1 d . . . . .
C2 C -0.56971(18) 0.77264(13) 0.42854(11) 0.0244(5) Uani 1 1 d . . . . .
C3 C -0.60997(19) 0.84408(13) 0.40271(12) 0.0294(5) Uani 1 1 d . . . . .
H3 H -0.6089 0.8567 0.3550 0.035 Uiso 1 1 calc R U . . .
C4 C -0.65164(19) 0.89743(13) 0.44454(12) 0.0298(5) Uani 1 1 d . . . . .
C5 C -0.65172(18) 0.87532(13) 0.51442(12) 0.0290(5) Uani 1 1 d . . . . .
H5 H -0.6820 0.9105 0.5436 0.035 Uiso 1 1 calc R U . . .
C6 C -0.61037(18) 0.80530(12) 0.54352(11) 0.0247(5) Uani 1 1 d . . . . .
C7 C -0.7022(2) 0.97488(14) 0.41529(14) 0.0384(6) Uani 1 1 d . . . . .
C8 C -0.6408(3) 1.00260(17) 0.35651(17) 0.0651(9) Uani 1 1 d . . . . .
H8A H -0.6707 1.0536 0.3411 0.098 Uiso 1 1 calc R U . . .
H8B H -0.6596 0.9674 0.3163 0.098 Uiso 1 1 calc R U . . .
H8C H -0.5531 1.0045 0.3747 0.098 Uiso 1 1 calc R U . . .
C9 C -0.8366(2) 0.96606(17) 0.38489(19) 0.0707(10) Uani 1 1 d . . . . .
H9A H -0.8775 0.9525 0.4229 0.106 Uiso 1 1 calc R U . . .
H9B H -0.8497 0.9257 0.3489 0.106 Uiso 1 1 calc R U . . .
H9C H -0.8694 1.0142 0.3631 0.106 Uiso 1 1 calc R U . . .
C10 C -0.6817(3) 1.03721(15) 0.47231(16) 0.0607(8) Uani 1 1 d . . . . .
H10A H -0.7257 1.0242 0.5091 0.091 Uiso 1 1 calc R U . . .
H10B H -0.7111 1.0861 0.4507 0.091 Uiso 1 1 calc R U . . .
H10C H -0.5951 1.0412 0.4936 0.091 Uiso 1 1 calc R U . . .
C11 C -0.6092(2) 0.78523(12) 0.62130(12) 0.0274(5) Uani 1 1 d . . . . .
C12 C -0.6619(2) 0.84988(13) 0.65872(13) 0.0385(6) Uani 1 1 d . . . . .
H12A H -0.6125 0.8959 0.6593 0.058 Uiso 1 1 calc R U . . .
H12B H -0.6619 0.8346 0.7075 0.058 Uiso 1 1 calc R U . . .
H12C H -0.7450 0.8605 0.6333 0.058 Uiso 1 1 calc R U . . .
C13 C -0.4791(2) 0.77189(14) 0.66279(12) 0.0338(6) Uani 1 1 d . . . . .
H13A H -0.4431 0.7297 0.6412 0.051 Uiso 1 1 calc R U . . .
H13B H -0.4797 0.7591 0.7121 0.051 Uiso 1 1 calc R U . . .
H13C H -0.4313 0.8183 0.6616 0.051 Uiso 1 1 calc R U . . .
C14 C -0.6851(2) 0.71365(14) 0.62509(13) 0.0391(6) Uani 1 1 d . . . . .
H14A H -0.6875 0.7033 0.6746 0.059 Uiso 1 1 calc R U . . .
H14B H -0.6489 0.6701 0.6056 0.059 Uiso 1 1 calc R U . . .
H14C H -0.7676 0.7218 0.5975 0.059 Uiso 1 1 calc R U . . .
C15 C -0.52954(19) 0.71317(13) 0.38246(11) 0.0279(5) Uani 1 1 d . . . . .
H15A H -0.5798 0.6669 0.3822 0.033 Uiso 1 1 calc R U . . .
H15B H -0.5436 0.7326 0.3332 0.033 Uiso 1 1 calc R U . . .
C16 C -0.3250(2) 0.75808(14) 0.39536(12) 0.0337(6) Uani 1 1 d . . . . .
H16A H -0.3436 0.7721 0.3451 0.051 Uiso 1 1 calc R U . . .
H16B H -0.2391 0.7449 0.4101 0.051 Uiso 1 1 calc R U . . .
H16C H -0.3430 0.8012 0.4236 0.051 Uiso 1 1 calc R U . . .
C17 C -0.3699(2) 0.62693(13) 0.36391(11) 0.0295(5) Uani 1 1 d . . . . .
H17A H -0.2810 0.6230 0.3699 0.035 Uiso 1 1 calc R U . . .
H17B H -0.4053 0.6361 0.3131 0.035 Uiso 1 1 calc R U . . .
C18 C -0.41868(19) 0.55277(13) 0.38655(11) 0.0269(5) Uani 1 1 d . . . . .
H18A H -0.5082 0.5524 0.3731 0.032 Uiso 1 1 calc R U . . .
H18B H -0.3879 0.5091 0.3632 0.032 Uiso 1 1 calc R U . . .
C19 C -0.32854(18) 0.48502(12) 0.49076(11) 0.0231(5) Uani 1 1 d . . . . .
H19 H -0.3263 0.4439 0.4590 0.028 Uiso 1 1 calc R U . . .
C20 C -0.27637(18) 0.47150(12) 0.56481(11) 0.0217(5) Uani 1 1 d . . . . .
C21 C -0.28735(17) 0.52414(12) 0.61826(11) 0.0200(4) Uani 1 1 d . . . . .
C22 C -0.23304(17) 0.50635(12) 0.69019(10) 0.0198(4) Uani 1 1 d . . . . .
C23 C -0.16896(17) 0.43861(12) 0.70303(11) 0.0224(5) Uani 1 1 d . . . . .
H23 H -0.1325 0.4266 0.7509 0.027 Uiso 1 1 calc R U . . .
C24 C -0.15392(18) 0.38635(12) 0.65056(11) 0.0242(5) Uani 1 1 d . . . . .
C25 C -0.21070(19) 0.40337(12) 0.58201(11) 0.0252(5) Uani 1 1 d . . . . .
H25 H -0.2055 0.3683 0.5453 0.030 Uiso 1 1 calc R U . . .
C26 C -0.24672(18) 0.56139(12) 0.74971(11) 0.0220(5) Uani 1 1 d . . . . .
C27 C -0.1950(2) 0.64035(12) 0.73750(12) 0.0276(5) Uani 1 1 d . . . . .
H27A H -0.2396 0.6613 0.6923 0.041 Uiso 1 1 calc R U . . .
H27B H -0.1093 0.6353 0.7363 0.041 Uiso 1 1 calc R U . . .
H27C H -0.2033 0.6747 0.7762 0.041 Uiso 1 1 calc R U . . .
C28 C -0.38150(19) 0.56835(13) 0.75218(11) 0.0264(5) Uani 1 1 d . . . . .
H28A H -0.4133 0.5179 0.7601 0.040 Uiso 1 1 calc R U . . .
H28B H -0.4269 0.5890 0.7071 0.040 Uiso 1 1 calc R U . . .
H28C H -0.3899 0.6026 0.7909 0.040 Uiso 1 1 calc R U . . .
C29 C -0.1784(2) 0.53409(13) 0.82267(11) 0.0308(5) Uani 1 1 d . . . . .
H29A H -0.0922 0.5290 0.8227 0.046 Uiso 1 1 calc R U . . .
H29B H -0.2105 0.4846 0.8333 0.046 Uiso 1 1 calc R U . . .
H29C H -0.1887 0.5713 0.8588 0.046 Uiso 1 1 calc R U . . .
C30 C -0.0746(2) 0.31568(13) 0.67130(12) 0.0298(5) Uani 1 1 d . . . . .
C31 C -0.1280(2) 0.26544(13) 0.72193(12) 0.0323(6) Uani 1 1 d . . . . .
H31A H -0.1344 0.2951 0.7639 0.048 Uiso 1 1 calc R U . . .
H31B H -0.0752 0.2214 0.7364 0.048 Uiso 1 1 calc R U . . .
H31C H -0.2086 0.2478 0.6978 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0526(2) 0.34127(14) 0.70859(14) 0.0416(6) Uani 1 1 d . . . . .
H32A H 0.0477 0.3724 0.7500 0.062 Uiso 1 1 calc R U . . .
H32B H 0.0884 0.3715 0.6757 0.062 Uiso 1 1 calc R U . . .
H32C H 0.1030 0.2964 0.7239 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0654(2) 0.26722(14) 0.60638(13) 0.0429(7) Uani 1 1 d . . . . .
H33A H -0.0122 0.2235 0.6216 0.064 Uiso 1 1 calc R U . . .
H33B H -0.0320 0.2983 0.5731 0.064 Uiso 1 1 calc R U . . .
H33C H -0.1460 0.2490 0.5831 0.064 Uiso 1 1 calc R U . . .
C34 C -0.1799(2) 0.72274(14) 0.55326(12) 0.0321(5) Uani 1 1 d . . . . .
C35 C -0.0678(2) 0.76980(16) 0.57755(15) 0.0498(7) Uani 1 1 d . . . . .
H35A H -0.0665 0.7903 0.6249 0.075 Uiso 1 1 calc R U . . .
H35B H -0.0675 0.8120 0.5443 0.075 Uiso 1 1 calc R U . . .
H35C H 0.0038 0.7378 0.5793 0.075 Uiso 1 1 calc R U . . .
C36 C -0.0607(9) 0.4707(10) 0.4044(7) 0.040(3) Uani 0.5 1 d . . P A 1
H36A H 0.0178 0.4946 0.4028 0.048 Uiso 0.5 1 calc R U P A 1
H36B H -0.1141 0.5115 0.4155 0.048 Uiso 0.5 1 calc R U P A 1
C37 C -0.1166(4) 0.4406(2) 0.3299(2) 0.0803(11) Uani 1 1 d . . . . .
H37A H -0.1995 0.4234 0.3282 0.120 Uiso 1 1 calc R U . A 1
H37B H -0.0683 0.3977 0.3188 0.120 Uiso 1 1 calc R U . A 1
H37C H -0.1176 0.4814 0.2951 0.120 Uiso 1 1 calc R U . A 1
O5 O -0.0400(3) 0.4173(2) 0.4623(2) 0.0415(9) Uani 0.5 1 d D . P A 1
H5A H 0.025(4) 0.379(2) 0.468(3) 0.070(19) Uiso 0.5 1 d D . P B 1
O5A O -0.1174(4) 0.5206(2) 0.4159(2) 0.0493(10) Uani 0.5 1 d D . P A 2
H5AA H -0.059(4) 0.542(3) 0.450(2) 0.07(2) Uiso 0.5 1 d D . P C 2
C36A C -0.0584(18) 0.4557(12) 0.4018(12) 0.096(7) Uani 0.5 1 d . . P A 2
H36C H -0.0700 0.4132 0.4334 0.115 Uiso 0.5 1 calc R U P A 2
H36D H 0.0293 0.4650 0.4067 0.115 Uiso 0.5 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 O1 1.8719(13) . ?
Fe1 O2 1.9011(13) . ?
Fe1 N2 2.0716(17) . ?
Fe1 O3 2.0872(15) . ?
Fe1 O4 2.2008(15) . ?
Fe1 N1 2.2633(17) . ?
Fe1 C34 2.489(2) . ?
O1 C1 1.346(2) . ?
O2 C21 1.317(2) . ?
O3 C34 1.260(3) . ?
O4 C34 1.263(3) . ?
N1 C16 1.476(3) . ?
N1 C17 1.482(3) . ?
N1 C15 1.494(3) . ?
N2 C19 1.282(3) . ?
N2 C18 1.466(3) . ?
C1 C6 1.407(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.388(3) . ?
C2 C15 1.505(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 C7 1.533(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.541(3) . ?
C7 C9 1.514(3) . ?
C7 C10 1.533(4) . ?
C7 C8 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.532(3) . ?
C11 C12 1.534(3) . ?
C11 C13 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.514(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.444(3) . ?
C19 H19 0.9500 . ?
C20 C25 1.408(3) . ?
C20 C21 1.411(3) . ?
C21 C22 1.427(3) . ?
C22 C23 1.386(3) . ?
C22 C26 1.535(3) . ?
C23 C24 1.404(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(3) . ?
C24 C30 1.532(3) . ?
C25 H25 0.9500 . ?
C26 C29 1.530(3) . ?
C26 C27 1.541(3) . ?
C26 C28 1.542(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.531(3) . ?
C30 C31 1.535(3) . ?
C30 C33 1.538(3) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.502(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O5 1.438(12) . ?
C36 C37 1.536(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C36A 1.43(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O5 H5A 0.980(5) . ?
O5A C36A 1.38(2) . ?
O5A H5AA 0.910(4) . ?
C36A H36C 0.9900 . ?
C36A H36D 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
O1 Fe1 O2 96.25(6) . . ?
O1 Fe1 N2 111.80(6) . . ?
O2 Fe1 N2 86.46(6) . . ?
O1 Fe1 O3 95.92(6) . . ?
O2 Fe1 O3 99.73(6) . . ?
N2 Fe1 O3 150.86(6) . . ?
O1 Fe1 O4 156.11(6) . . ?
O2 Fe1 O4 93.31(6) . . ?
N2 Fe1 O4 90.56(6) . . ?
O3 Fe1 O4 60.82(6) . . ?
O1 Fe1 N1 89.42(6) . . ?
O2 Fe1 N1 165.35(6) . . ?
N2 Fe1 N1 78.88(7) . . ?
O3 Fe1 N1 93.08(6) . . ?
O4 Fe1 N1 86.72(6) . . ?
O1 Fe1 C34 126.20(7) . . ?
O2 Fe1 C34 96.78(7) . . ?
N2 Fe1 C34 120.93(7) . . ?
O3 Fe1 C34 30.38(7) . . ?
O4 Fe1 C34 30.46(7) . . ?
N1 Fe1 C34 90.67(7) . . ?
C1 O1 Fe1 123.15(12) . . ?
C21 O2 Fe1 129.84(12) . . ?
C34 O3 Fe1 92.74(14) . . ?
C34 O4 Fe1 87.51(13) . . ?
C16 N1 C17 108.75(16) . . ?
C16 N1 C15 108.29(17) . . ?
C17 N1 C15 110.27(17) . . ?
C16 N1 Fe1 115.91(14) . . ?
C17 N1 Fe1 106.00(12) . . ?
C15 N1 Fe1 107.57(12) . . ?
C19 N2 C18 118.98(18) . . ?
C19 N2 Fe1 123.92(14) . . ?
C18 N2 Fe1 115.85(13) . . ?
O1 C1 C6 121.99(19) . . ?
O1 C1 C2 118.34(18) . . ?
C6 C1 C2 119.66(19) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C15 122.06(19) . . ?
C1 C2 C15 117.59(19) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 116.5(2) . . ?
C3 C4 C7 122.0(2) . . ?
C5 C4 C7 121.4(2) . . ?
C6 C5 C4 124.2(2) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C11 121.83(19) . . ?
C1 C6 C11 120.71(19) . . ?
C9 C7 C4 108.4(2) . . ?
C9 C7 C10 109.5(2) . . ?
C4 C7 C10 112.3(2) . . ?
C9 C7 C8 108.9(2) . . ?
C4 C7 C8 111.1(2) . . ?
C10 C7 C8 106.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 107.63(18) . . ?
C14 C11 C13 109.6(2) . . ?
C12 C11 C13 107.12(19) . . ?
C14 C11 C6 110.36(18) . . ?
C12 C11 C6 111.69(18) . . ?
C13 C11 C6 110.36(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 113.32(17) . . ?
N1 C15 H15A 108.9 . . ?
C2 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 111.10(16) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C17 107.23(17) . . ?
N2 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
N2 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
N2 C19 C20 126.21(19) . . ?
N2 C19 H19 116.9 . . ?
C20 C19 H19 116.9 . . ?
C25 C20 C21 120.56(19) . . ?
C25 C20 C19 117.02(19) . . ?
C21 C20 C19 122.41(19) . . ?
O2 C21 C20 120.79(18) . . ?
O2 C21 C22 120.36(18) . . ?
C20 C21 C22 118.84(18) . . ?
C23 C22 C21 117.37(18) . . ?
C23 C22 C26 122.62(18) . . ?
C21 C22 C26 120.01(18) . . ?
C22 C23 C24 124.83(19) . . ?
C22 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
C25 C24 C23 116.73(19) . . ?
C25 C24 C30 123.56(19) . . ?
C23 C24 C30 119.70(19) . . ?
C24 C25 C20 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C29 C26 C22 112.37(17) . . ?
C29 C26 C27 106.82(17) . . ?
C22 C26 C27 110.27(16) . . ?
C29 C26 C28 107.56(17) . . ?
C22 C26 C28 109.57(16) . . ?
C27 C26 C28 110.18(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C24 108.91(19) . . ?
C32 C30 C31 109.22(19) . . ?
C24 C30 C31 109.92(17) . . ?
C32 C30 C33 108.79(19) . . ?
C24 C30 C33 111.94(19) . . ?
C31 C30 C33 108.0(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 O4 118.9(2) . . ?
O3 C34 C35 119.8(2) . . ?
O4 C34 C35 121.3(2) . . ?
O3 C34 Fe1 56.87(11) . . ?
O4 C34 Fe1 62.04(12) . . ?
C35 C34 Fe1 176.24(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 118.1(12) . . ?
O5 C36 H36A 107.8 . . ?
C37 C36 H36A 107.8 . . ?
O5 C36 H36B 107.8 . . ?
C37 C36 H36B 107.8 . . ?
H36A C36 H36B 107.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 O5 H5A 121(3) . . ?
C36A O5A H5AA 100(4) . . ?
O5A C36A C37 101.9(14) . . ?
O5A C36A H36C 111.4 . . ?
C37 C36A H36C 111.4 . . ?
O5A C36A H36D 111.4 . . ?
C37 C36A H36D 111.4 . . ?
H36C C36A H36D 109.3 . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_Fe(8)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940653'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 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         'C38 H59 Fe N2 O4'
_chemical_formula_sum            'C38 H59 Fe N2 O4'
_chemical_formula_weight         663.72

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'

_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                   15.4565(7)
_cell_length_b                   16.0514(8)
_cell_length_c                   17.3452(8)
_cell_angle_alpha                86.551(4)
_cell_angle_beta                 86.834(4)
_cell_angle_gamma                76.058(4)
_cell_volume                     4165.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7736
_cell_measurement_theta_min      3.5890
_cell_measurement_theta_max      25.1360

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.397
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_T_min  0.85376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.706
_oxdiff_exptl_absorpt_empirical_full_max 1.264
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(15)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            43424
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_full        25.058
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14729
_reflns_number_gt                8319
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14729
_refine_ls_number_parameters     845
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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 0.58007(3) 0.24994(3) 0.37469(3) 0.02553(15) Uani 1 1 d . . . . .
O1 O 0.67627(14) 0.16654(14) 0.41373(15) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.51795(17) 0.14351(17) 0.35566(17) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.7043(2) 0.0810(2) 0.4182(2) 0.0239(8) Uani 1 1 d . . . . .
Fe2 Fe 0.29150(3) 0.40428(3) 0.09769(3) 0.02875(16) Uani 1 1 d . . . . .
O2 O 0.53126(14) 0.30014(14) 0.46600(14) 0.0295(6) Uani 1 1 d . . . . .
N2 N 0.46175(19) 0.31847(18) 0.3182(2) 0.0279(8) Uani 1 1 d D . . . .
H2 H 0.476(2) 0.332(2) 0.2723(12) 0.026(11) Uiso 1 1 d D . . . .
C2 C 0.6617(2) 0.0316(2) 0.3757(2) 0.0243(8) Uani 1 1 d . . . . .
O3 O 0.65326(16) 0.33360(16) 0.32575(16) 0.0363(7) Uani 1 1 d . . . . .
N3 N 0.3567(2) 0.29754(19) 0.02899(19) 0.0329(8) Uani 1 1 d D . . . .
H3A H 0.4078(15) 0.314(2) 0.019(2) 0.039(12) Uiso 1 1 d D . . . .
C3 C 0.6956(2) -0.0580(2) 0.3759(2) 0.0314(9) Uani 1 1 d . . . . .
H3 H 0.666591 -0.091025 0.347150 0.038 Uiso 1 1 calc R U . . .
O4 O 0.64272(16) 0.23491(16) 0.24808(16) 0.0391(7) Uani 1 1 d . . . . .
N4 N 0.22340(17) 0.44194(17) -0.01221(18) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.7696(2) -0.0999(2) 0.4163(2) 0.0349(10) Uani 1 1 d . . . . .
O5 O 0.22717(14) 0.50861(14) 0.13489(14) 0.0315(6) Uani 1 1 d . . . . .
C5 C 0.8065(2) -0.0495(2) 0.4609(2) 0.0336(10) Uani 1 1 d . . . . .
H5 H 0.855793 -0.077399 0.490806 0.040 Uiso 1 1 calc R U . . .
O6 O 0.23251(15) 0.33047(14) 0.15577(14) 0.0312(6) Uani 1 1 d . . . . .
C6 C 0.7759(2) 0.0400(2) 0.4649(2) 0.0281(9) Uani 1 1 d . . . . .
O7 O 0.40618(15) 0.38863(16) 0.16056(15) 0.0352(7) Uani 1 1 d . . . . .
C7 C 0.8218(2) 0.0919(2) 0.5142(2) 0.0329(10) Uani 1 1 d . . . . .
O8 O 0.40291(16) 0.45982(17) 0.04871(16) 0.0402(7) Uani 1 1 d . . . . .
C8 C 0.8705(2) 0.1473(2) 0.4602(2) 0.0413(11) Uani 1 1 d . . . . .
H8A H 0.826807 0.188462 0.429356 0.062 Uiso 1 1 calc R U . . .
H8B H 0.913200 0.110073 0.425635 0.062 Uiso 1 1 calc R U . . .
H8C H 0.902278 0.178400 0.491122 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7533(2) 0.1494(3) 0.5664(3) 0.0467(12) Uani 1 1 d . . . . .
H9A H 0.722931 0.113970 0.600954 0.070 Uiso 1 1 calc R U . . .
H9B H 0.709397 0.189122 0.534611 0.070 Uiso 1 1 calc R U . . .
H9C H 0.783418 0.182325 0.597171 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8896(2) 0.0333(3) 0.5671(3) 0.0447(11) Uani 1 1 d . . . . .
H10A H 0.935880 -0.004073 0.535597 0.067 Uiso 1 1 calc R U . . .
H10B H 0.859160 -0.002036 0.601794 0.067 Uiso 1 1 calc R U . . .
H10C H 0.917034 0.068556 0.597802 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8065(2) -0.1975(2) 0.4145(3) 0.0453(12) Uani 1 1 d . . . . .
C12 C 0.7466(3) -0.2428(3) 0.4652(4) 0.0745(18) Uani 1 1 d . . . . .
H12A H 0.747473 -0.227478 0.518931 0.112 Uiso 1 1 calc R U . . .
H12B H 0.768257 -0.305087 0.461703 0.112 Uiso 1 1 calc R U . . .
H12C H 0.685424 -0.224832 0.447520 0.112 Uiso 1 1 calc R U . . .
C13 C 0.9007(2) -0.2258(2) 0.4441(3) 0.0540(13) Uani 1 1 d . . . . .
H13A H 0.899053 -0.216529 0.499534 0.081 Uiso 1 1 calc R U . . .
H13B H 0.938853 -0.192213 0.416380 0.081 Uiso 1 1 calc R U . . .
H13C H 0.924832 -0.286997 0.435396 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8084(4) -0.2260(3) 0.3328(4) 0.098(2) Uani 1 1 d . . . . .
H14A H 0.832670 -0.288316 0.332049 0.147 Uiso 1 1 calc R U . . .
H14B H 0.846048 -0.196722 0.299235 0.147 Uiso 1 1 calc R U . . .
H14C H 0.747633 -0.211580 0.314053 0.147 Uiso 1 1 calc R U . . .
C15 C 0.5880(2) 0.0710(2) 0.3231(2) 0.0284(9) Uani 1 1 d . . . . .
H15A H 0.558844 0.025676 0.309370 0.034 Uiso 1 1 calc R U . . .
H15B H 0.614193 0.092500 0.274780 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4789(2) 0.1175(2) 0.4313(2) 0.0288(9) Uani 1 1 d . . . . .
H16A H 0.441713 0.169580 0.454928 0.035 Uiso 1 1 calc R U . . .
H16B H 0.528019 0.092486 0.466189 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4221(2) 0.0530(2) 0.4257(2) 0.0361(10) Uani 1 1 d . . . . .
H17A H 0.460373 -0.001989 0.408291 0.043 Uiso 1 1 calc R U . . .
H17B H 0.395572 0.041980 0.477385 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3483(2) 0.0858(3) 0.3695(3) 0.0436(11) Uani 1 1 d . . . . .
H18A H 0.304718 0.135653 0.390820 0.052 Uiso 1 1 calc R U . . .
H18B H 0.316676 0.040147 0.362565 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3864(2) 0.1125(2) 0.2912(2) 0.0363(10) Uani 1 1 d . . . . .
H19A H 0.336470 0.140455 0.257985 0.044 Uiso 1 1 calc R U . . .
H19B H 0.420877 0.060509 0.265825 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4470(2) 0.1745(2) 0.2980(2) 0.0268(9) Uani 1 1 d . . . . .
H20 H 0.478064 0.178876 0.246357 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3965(2) 0.2656(2) 0.3176(2) 0.0297(9) Uani 1 1 d . . . . .
H21A H 0.351708 0.289538 0.278472 0.036 Uiso 1 1 calc R U . . .
H21B H 0.365190 0.264679 0.368838 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4255(2) 0.4047(2) 0.3497(2) 0.0310(9) Uani 1 1 d . . . . .
H22A H 0.373659 0.435268 0.319764 0.037 Uiso 1 1 calc R U . . .
H22B H 0.471668 0.438194 0.342498 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3970(2) 0.4018(2) 0.4339(2) 0.0288(9) Uani 1 1 d . . . . .
C24 C 0.4534(2) 0.3526(2) 0.4896(2) 0.0250(9) Uani 1 1 d . . . . .
C25 C 0.4286(2) 0.3597(2) 0.5680(2) 0.0289(9) Uani 1 1 d . . . . .
C26 C 0.3469(2) 0.4151(2) 0.5894(2) 0.0303(9) Uani 1 1 d . . . . .
H26 H 0.330713 0.420424 0.642791 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2886(2) 0.4626(2) 0.5356(2) 0.0313(9) Uani 1 1 d . . . . .
C28 C 0.3151(2) 0.4547(2) 0.4577(2) 0.0282(9) Uani 1 1 d . . . . .
H28 H 0.276432 0.485972 0.419760 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1991(2) 0.5231(2) 0.5590(2) 0.0342(10) Uani 1 1 d . . . . .
C30 C 0.1224(2) 0.4958(3) 0.5228(3) 0.0475(12) Uani 1 1 d . . . . .
H30A H 0.065991 0.537147 0.534662 0.071 Uiso 1 1 calc R U . . .
H30B H 0.119078 0.438583 0.544065 0.071 Uiso 1 1 calc R U . . .
H30C H 0.133081 0.494128 0.466663 0.071 Uiso 1 1 calc R U . . .
C31 C 0.1995(3) 0.6156(2) 0.5296(3) 0.0546(13) Uani 1 1 d . . . . .
H31A H 0.246280 0.634546 0.554631 0.082 Uiso 1 1 calc R U . . .
H31B H 0.141378 0.653913 0.542075 0.082 Uiso 1 1 calc R U . . .
H31C H 0.211066 0.617035 0.473508 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1833(3) 0.5236(3) 0.6464(3) 0.0550(13) Uani 1 1 d . . . . .
H32A H 0.231775 0.541809 0.669553 0.083 Uiso 1 1 calc R U . . .
H32B H 0.181731 0.465670 0.666755 0.083 Uiso 1 1 calc R U . . .
H32C H 0.126342 0.563616 0.659117 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4909(2) 0.3091(3) 0.6314(2) 0.0361(10) Uani 1 1 d . . . . .
C34 C 0.4511(3) 0.3242(3) 0.7130(3) 0.0630(14) Uani 1 1 d . . . . .
H34A H 0.493567 0.291916 0.750281 0.094 Uiso 1 1 calc R U . . .
H34B H 0.395599 0.304750 0.718798 0.094 Uiso 1 1 calc R U . . .
H34C H 0.438606 0.385629 0.722352 0.094 Uiso 1 1 calc R U . . .
C35 C 0.5793(2) 0.3392(3) 0.6252(3) 0.0454(12) Uani 1 1 d . . . . .
H35A H 0.605565 0.331788 0.572561 0.068 Uiso 1 1 calc R U . . .
H35B H 0.621128 0.304752 0.661969 0.068 Uiso 1 1 calc R U . . .
H35C H 0.567194 0.399908 0.637080 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5117(2) 0.2124(2) 0.6208(2) 0.0382(10) Uani 1 1 d . . . . .
H36A H 0.455892 0.193284 0.623224 0.057 Uiso 1 1 calc R U . . .
H36B H 0.549943 0.182069 0.661833 0.057 Uiso 1 1 calc R U . . .
H36C H 0.542454 0.199719 0.570367 0.057 Uiso 1 1 calc R U . . .
C37 C 0.6760(2) 0.2956(3) 0.2640(3) 0.0357(10) Uani 1 1 d . . . . .
C38 C 0.7459(3) 0.3223(3) 0.2107(3) 0.0527(12) Uani 1 1 d . . . . .
H38A H 0.804280 0.303357 0.233898 0.079 Uiso 1 1 calc R U . . .
H38B H 0.730950 0.384956 0.202647 0.079 Uiso 1 1 calc R U . . .
H38C H 0.748052 0.295816 0.160961 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1738(2) 0.5822(2) 0.1073(2) 0.0279(9) Uani 1 1 d . . . . .
C40 C 0.1639(2) 0.5958(2) 0.0270(2) 0.0272(9) Uani 1 1 d . . . . .
C41 C 0.1082(2) 0.6724(2) -0.0005(2) 0.0283(9) Uani 1 1 d . . . . .
H41 H 0.101058 0.681032 -0.054668 0.034 Uiso 1 1 calc R U . . .
C42 C 0.0631(2) 0.7361(2) 0.0466(2) 0.0290(9) Uani 1 1 d . . . . .
C43 C 0.0742(2) 0.7199(2) 0.1252(2) 0.0292(9) Uani 1 1 d . . . . .
H43 H 0.043656 0.762646 0.159148 0.035 Uiso 1 1 calc R U . . .
C44 C 0.1273(2) 0.6447(2) 0.1576(2) 0.0273(9) Uani 1 1 d . . . . .
C45 C 0.1381(2) 0.6319(2) 0.2456(2) 0.0348(10) Uani 1 1 d . . . . .
C46 C 0.0830(3) 0.7076(3) 0.2898(2) 0.0487(12) Uani 1 1 d . . . . .
H46A H 0.019573 0.714157 0.281199 0.073 Uiso 1 1 calc R U . . .
H46B H 0.100821 0.760212 0.271424 0.073 Uiso 1 1 calc R U . . .
H46C H 0.093430 0.697012 0.345149 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2357(2) 0.6226(3) 0.2635(2) 0.0450(11) Uani 1 1 d . . . . .
H47A H 0.254335 0.674743 0.244766 0.067 Uiso 1 1 calc R U . . .
H47B H 0.272989 0.572933 0.237811 0.067 Uiso 1 1 calc R U . . .
H47C H 0.242544 0.614370 0.319514 0.067 Uiso 1 1 calc R U . . .
C48 C 0.1072(3) 0.5511(3) 0.2762(3) 0.0500(12) Uani 1 1 d . . . . .
H48A H 0.139964 0.501506 0.247642 0.075 Uiso 1 1 calc R U . . .
H48B H 0.043143 0.559974 0.268972 0.075 Uiso 1 1 calc R U . . .
H48C H 0.118949 0.540518 0.331273 0.075 Uiso 1 1 calc R U . . .
C49 C 0.0017(2) 0.8188(2) 0.0138(2) 0.0299(9) Uani 1 1 d . . . . .
C50 C -0.0875(3) 0.8019(3) -0.0037(3) 0.0676(16) Uani 1 1 d . . . . .
H50A H -0.128131 0.855849 -0.020684 0.101 Uiso 1 1 calc R U . . .
H50B H -0.113039 0.777941 0.043027 0.101 Uiso 1 1 calc R U . . .
H50C H -0.078780 0.760849 -0.044677 0.101 Uiso 1 1 calc R U . . .
C51 C 0.0417(3) 0.8511(3) -0.0620(3) 0.0625(14) Uani 1 1 d . . . . .
H51A H 0.101655 0.858110 -0.053541 0.094 Uiso 1 1 calc R U . . .
H51B H 0.003688 0.906466 -0.079266 0.094 Uiso 1 1 calc R U . . .
H51C H 0.045251 0.809255 -0.101687 0.094 Uiso 1 1 calc R U . . .
C52 C -0.0165(3) 0.8906(3) 0.0700(3) 0.0666(15) Uani 1 1 d . . . . .
H52A H 0.039817 0.904470 0.081112 0.100 Uiso 1 1 calc R U . . .
H52B H -0.044252 0.872146 0.118051 0.100 Uiso 1 1 calc R U . . .
H52C H -0.056746 0.941691 0.046951 0.100 Uiso 1 1 calc R U . . .
C53 C 0.2197(2) 0.5355(2) -0.0294(2) 0.0270(9) Uani 1 1 d . . . . .
H53A H 0.196180 0.551751 -0.081520 0.032 Uiso 1 1 calc R U . . .
H53B H 0.281365 0.543476 -0.030988 0.032 Uiso 1 1 calc R U . . .
C54 C 0.1324(2) 0.4256(2) -0.0052(2) 0.0295(9) Uani 1 1 d . . . . .
H54A H 0.095679 0.465192 0.032130 0.035 Uiso 1 1 calc R U . . .
H54B H 0.137096 0.366195 0.016409 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0845(2) 0.4365(2) -0.0805(2) 0.0361(10) Uani 1 1 d . . . . .
H55A H 0.071000 0.497795 -0.098594 0.043 Uiso 1 1 calc R U . . .
H55B H 0.027214 0.419326 -0.071712 0.043 Uiso 1 1 calc R U . . .
C56 C 0.1411(2) 0.3823(3) -0.1422(2) 0.0393(10) Uani 1 1 d . . . . .
H56A H 0.145782 0.320689 -0.128270 0.047 Uiso 1 1 calc R U . . .
H56B H 0.111817 0.395942 -0.192297 0.047 Uiso 1 1 calc R U . . .
C57 C 0.2331(2) 0.3984(2) -0.1507(2) 0.0356(10) Uani 1 1 d . . . . .
H57A H 0.228825 0.456908 -0.174281 0.043 Uiso 1 1 calc R U . . .
H57B H 0.269999 0.356989 -0.186494 0.043 Uiso 1 1 calc R U . . .
C58 C 0.2801(2) 0.3903(2) -0.0738(2) 0.0299(9) Uani 1 1 d . . . . .
H58 H 0.334610 0.413152 -0.083620 0.036 Uiso 1 1 calc R U . . .
C59 C 0.3104(2) 0.2973(2) -0.0424(2) 0.0386(10) Uani 1 1 d . . . . .
H59A H 0.258132 0.272211 -0.031762 0.046 Uiso 1 1 calc R U . . .
H59B H 0.350949 0.262471 -0.080828 0.046 Uiso 1 1 calc R U . . .
C60 C 0.3745(2) 0.2147(2) 0.0749(2) 0.0393(10) Uani 1 1 d . . . . .
H60A H 0.406173 0.168820 0.040745 0.047 Uiso 1 1 calc R U . . .
H60B H 0.415360 0.217854 0.116087 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2955(2) 0.1890(2) 0.1115(2) 0.0352(10) Uani 1 1 d . . . . .
C62 C 0.2919(3) 0.1025(2) 0.1131(2) 0.0384(10) Uani 1 1 d . . . . .
H62 H 0.334652 0.064153 0.082416 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2290(3) 0.0709(3) 0.1571(2) 0.0398(11) Uani 1 1 d . . . . .
C64 C 0.1661(3) 0.1291(3) 0.1995(2) 0.0397(11) Uani 1 1 d . . . . .
H64 H 0.121821 0.108227 0.229647 0.048 Uiso 1 1 calc R U . . .
C65 C 0.1639(2) 0.2167(2) 0.2005(2) 0.0315(9) Uani 1 1 d . . . . .
C66 C 0.2299(2) 0.2474(2) 0.1554(2) 0.0312(9) Uani 1 1 d . . . . .
C67 C 0.0939(2) 0.2771(2) 0.2501(2) 0.0364(10) Uani 1 1 d . . . . .
C68 C 0.0270(3) 0.2314(3) 0.2932(3) 0.0557(13) Uani 1 1 d . . . . .
H68A H 0.059388 0.183393 0.325922 0.084 Uiso 1 1 calc R U . . .
H68B H -0.006102 0.209694 0.255555 0.084 Uiso 1 1 calc R U . . .
H68C H -0.014801 0.272257 0.325480 0.084 Uiso 1 1 calc R U . . .
C69 C 0.0387(2) 0.3533(2) 0.2011(2) 0.0411(11) Uani 1 1 d . . . . .
H69A H 0.008490 0.331228 0.161446 0.062 Uiso 1 1 calc R U . . .
H69B H 0.078434 0.387043 0.176147 0.062 Uiso 1 1 calc R U . . .
H69C H -0.005904 0.389943 0.234636 0.062 Uiso 1 1 calc R U . . .
C70 C 0.1402(2) 0.3135(2) 0.3125(2) 0.0411(11) Uani 1 1 d . . . . .
H70A H 0.183233 0.343611 0.287512 0.062 Uiso 1 1 calc R U . . .
H70B H 0.171439 0.266311 0.346679 0.062 Uiso 1 1 calc R U . . .
H70C H 0.095336 0.353786 0.342832 0.062 Uiso 1 1 calc R U . . .
C71 C 0.2315(3) -0.0257(3) 0.1591(3) 0.0504(12) Uani 1 1 d . . . . .
C72 C 0.1524(3) -0.0461(3) 0.2055(3) 0.0707(16) Uani 1 1 d . . . . .
H72A H 0.096945 -0.009293 0.186121 0.106 Uiso 1 1 calc R U . . .
H72B H 0.156864 -0.035747 0.260106 0.106 Uiso 1 1 calc R U . . .
H72C H 0.152166 -0.106545 0.200343 0.106 Uiso 1 1 calc R U . . .
C73 C 0.2267(4) -0.0521(3) 0.0772(3) 0.0738(16) Uani 1 1 d . . . . .
H73A H 0.226475 -0.113198 0.078039 0.111 Uiso 1 1 calc R U . . .
H73B H 0.278570 -0.042449 0.046068 0.111 Uiso 1 1 calc R U . . .
H73C H 0.171924 -0.017853 0.054485 0.111 Uiso 1 1 calc R U . . .
C74 C 0.3184(3) -0.0763(3) 0.1957(4) 0.087(2) Uani 1 1 d . . . . .
H74A H 0.322895 -0.054370 0.246443 0.131 Uiso 1 1 calc R U . . .
H74B H 0.369636 -0.069472 0.162128 0.131 Uiso 1 1 calc R U . . .
H74C H 0.318055 -0.137340 0.201675 0.131 Uiso 1 1 calc R U . . .
C75 C 0.4420(2) 0.4326(3) 0.1101(3) 0.0389(10) Uani 1 1 d . . . . .
C76 C 0.5295(3) 0.4511(3) 0.1271(3) 0.0730(16) Uani 1 1 d . . . . .
H76A H 0.574404 0.396873 0.134254 0.110 Uiso 1 1 calc R U . . .
H76B H 0.522433 0.483046 0.174360 0.110 Uiso 1 1 calc R U . . .
H76C H 0.548703 0.485467 0.083846 0.110 Uiso 1 1 calc R U . . .


_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 O2 1.859(2) . ?
Fe1 O1 1.872(2) . ?
Fe1 O3 2.072(2) . ?
Fe1 N2 2.148(3) . ?
Fe1 N1 2.201(3) . ?
Fe1 O4 2.353(3) . ?
O1 C1 1.335(4) . ?
N1 C16 1.492(4) . ?
N1 C20 1.499(4) . ?
N1 C15 1.500(4) . ?
C1 C2 1.407(5) . ?
C1 C6 1.415(4) . ?
Fe2 O5 1.862(2) . ?
Fe2 O6 1.878(2) . ?
Fe2 O7 2.088(2) . ?
Fe2 N3 2.157(3) . ?
Fe2 N4 2.210(3) . ?
Fe2 O8 2.229(3) . ?
Fe2 C75 2.499(4) . ?
O2 C24 1.351(4) . ?
N2 C21 1.467(4) . ?
N2 C22 1.488(4) . ?
N2 H2 0.842(18) . ?
C2 C3 1.408(4) . ?
C2 C15 1.493(4) . ?
O3 C37 1.255(5) . ?
N3 C59 1.465(5) . ?
N3 C60 1.483(4) . ?
N3 H3A 0.897(18) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
O4 C37 1.256(4) . ?
N4 C54 1.489(4) . ?
N4 C58 1.500(4) . ?
N4 C53 1.501(4) . ?
C4 C5 1.387(5) . ?
C4 C11 1.534(5) . ?
O5 C39 1.345(4) . ?
C5 C6 1.404(5) . ?
C5 H5 0.9500 . ?
O6 C66 1.344(4) . ?
C6 C7 1.537(5) . ?
O7 C75 1.278(4) . ?
C7 C9 1.522(5) . ?
C7 C10 1.533(5) . ?
C7 C8 1.543(5) . ?
O8 C75 1.256(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.512(7) . ?
C11 C12 1.522(6) . ?
C11 C13 1.525(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.502(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.401(4) . ?
C23 C24 1.410(5) . ?
C24 C25 1.395(5) . ?
C25 C26 1.403(4) . ?
C25 C33 1.559(5) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(5) . ?
C27 C29 1.536(5) . ?
C28 H28 0.9500 . ?
C29 C32 1.521(6) . ?
C29 C30 1.536(5) . ?
C29 C31 1.542(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 C34 1.520(5) . ?
C33 C36 1.529(5) . ?
C33 C35 1.551(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.508(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.405(5) . ?
C39 C40 1.407(5) . ?
C40 C41 1.394(4) . ?
C40 C53 1.503(5) . ?
C41 C42 1.377(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(5) . ?
C42 C49 1.532(5) . ?
C43 C44 1.392(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.542(5) . ?
C45 C46 1.526(5) . ?
C45 C47 1.529(5) . ?
C45 C48 1.541(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.518(5) . ?
C49 C50 1.518(5) . ?
C49 C51 1.538(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.518(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.521(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.503(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.537(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.528(5) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.480(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.400(5) . ?
C61 C66 1.425(5) . ?
C62 C63 1.377(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(5) . ?
C63 C71 1.540(5) . ?
C64 C65 1.400(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.416(5) . ?
C65 C67 1.530(5) . ?
C67 C68 1.543(5) . ?
C67 C70 1.545(5) . ?
C67 C69 1.550(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.518(6) . ?
C71 C73 1.519(6) . ?
C71 C74 1.541(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.500(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
O2 Fe1 O1 99.74(11) . . ?
O2 Fe1 O3 103.81(11) . . ?
O1 Fe1 O3 97.09(10) . . ?
O2 Fe1 N2 88.62(11) . . ?
O1 Fe1 N2 165.70(11) . . ?
O3 Fe1 N2 92.09(11) . . ?
O2 Fe1 N1 108.52(11) . . ?
O1 Fe1 N1 86.84(10) . . ?
O3 Fe1 N1 146.26(11) . . ?
N2 Fe1 N1 79.48(10) . . ?
O2 Fe1 O4 160.58(10) . . ?
O1 Fe1 O4 91.30(10) . . ?
O3 Fe1 O4 58.66(10) . . ?
N2 Fe1 O4 84.11(11) . . ?
N1 Fe1 O4 87.85(10) . . ?
C1 O1 Fe1 138.2(2) . . ?
C16 N1 C20 110.9(3) . . ?
C16 N1 C15 111.8(3) . . ?
C20 N1 C15 109.1(3) . . ?
C16 N1 Fe1 108.1(2) . . ?
C20 N1 Fe1 108.32(19) . . ?
C15 N1 Fe1 108.54(19) . . ?
O1 C1 C2 119.3(3) . . ?
O1 C1 C6 120.7(3) . . ?
C2 C1 C6 120.0(3) . . ?
O5 Fe2 O6 98.95(10) . . ?
O5 Fe2 O7 98.89(10) . . ?
O6 Fe2 O7 100.58(10) . . ?
O5 Fe2 N3 166.73(11) . . ?
O6 Fe2 N3 88.64(11) . . ?
O7 Fe2 N3 90.32(11) . . ?
O5 Fe2 N4 87.80(10) . . ?
O6 Fe2 N4 108.25(10) . . ?
O7 Fe2 N4 149.01(10) . . ?
N3 Fe2 N4 79.45(11) . . ?
O5 Fe2 O8 93.17(10) . . ?
O6 Fe2 O8 159.34(10) . . ?
O7 Fe2 O8 60.80(10) . . ?
N3 Fe2 O8 82.96(11) . . ?
N4 Fe2 O8 88.77(10) . . ?
O5 Fe2 C75 95.85(12) . . ?
O6 Fe2 C75 130.98(13) . . ?
O7 Fe2 C75 30.71(11) . . ?
N3 Fe2 C75 87.18(13) . . ?
N4 Fe2 C75 118.82(13) . . ?
O8 Fe2 C75 30.13(11) . . ?
C24 O2 Fe1 136.7(2) . . ?
C21 N2 C22 114.3(3) . . ?
C21 N2 Fe1 111.0(2) . . ?
C22 N2 Fe1 111.7(2) . . ?
C21 N2 H2 109(2) . . ?
C22 N2 H2 102(2) . . ?
Fe1 N2 H2 108(2) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C15 122.6(3) . . ?
C3 C2 C15 117.9(3) . . ?
C37 O3 Fe1 96.5(2) . . ?
C59 N3 C60 114.5(3) . . ?
C59 N3 Fe2 111.5(2) . . ?
C60 N3 Fe2 112.2(2) . . ?
C59 N3 H3A 110(3) . . ?
C60 N3 H3A 110(2) . . ?
Fe2 N3 H3A 97(2) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C37 O4 Fe1 83.6(2) . . ?
C54 N4 C58 111.5(3) . . ?
C54 N4 C53 111.5(2) . . ?
C58 N4 C53 109.2(3) . . ?
C54 N4 Fe2 110.0(2) . . ?
C58 N4 Fe2 107.16(19) . . ?
C53 N4 Fe2 107.3(2) . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C11 121.7(3) . . ?
C5 C4 C11 121.9(3) . . ?
C39 O5 Fe2 138.2(2) . . ?
C4 C5 C6 124.6(3) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C66 O6 Fe2 136.6(2) . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C7 121.5(3) . . ?
C1 C6 C7 121.3(3) . . ?
C75 O7 Fe2 92.7(2) . . ?
C9 C7 C10 106.9(3) . . ?
C9 C7 C6 110.4(3) . . ?
C10 C7 C6 111.8(3) . . ?
C9 C7 C8 109.8(3) . . ?
C10 C7 C8 108.9(3) . . ?
C6 C7 C8 109.0(3) . . ?
C75 O8 Fe2 86.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.5(4) . . ?
C14 C11 C13 108.5(3) . . ?
C12 C11 C13 108.1(4) . . ?
C14 C11 C4 110.0(4) . . ?
C12 C11 C4 109.5(3) . . ?
C13 C11 C4 112.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 N1 115.0(3) . . ?
C2 C15 H15A 108.5 . . ?
N1 C15 H15A 108.5 . . ?
C2 C15 H15B 108.5 . . ?
N1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 C17 114.3(3) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 111.2(3) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 110.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 112.9(3) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N1 C20 C21 108.0(3) . . ?
N1 C20 C19 113.5(3) . . ?
C21 C20 C19 113.8(3) . . ?
N1 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
C19 C20 H20 107.0 . . ?
N2 C21 C20 107.9(3) . . ?
N2 C21 H21A 110.1 . . ?
C20 C21 H21A 110.1 . . ?
N2 C21 H21B 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
N2 C22 C23 113.9(3) . . ?
N2 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C28 C23 C24 119.5(4) . . ?
C28 C23 C22 118.6(3) . . ?
C24 C23 C22 121.7(3) . . ?
O2 C24 C25 121.2(3) . . ?
O2 C24 C23 119.1(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 C33 121.1(3) . . ?
C26 C25 C33 120.0(3) . . ?
C27 C26 C25 122.8(4) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 117.2(3) . . ?
C26 C27 C29 122.8(4) . . ?
C28 C27 C29 120.0(3) . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C32 C29 C27 111.8(3) . . ?
C32 C29 C30 109.3(3) . . ?
C27 C29 C30 109.9(3) . . ?
C32 C29 C31 107.5(3) . . ?
C27 C29 C31 109.2(3) . . ?
C30 C29 C31 109.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 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 . . ?
C34 C33 C36 107.3(3) . . ?
C34 C33 C35 107.8(3) . . ?
C36 C33 C35 109.1(3) . . ?
C34 C33 C25 113.1(3) . . ?
C36 C33 C25 111.1(3) . . ?
C35 C33 C25 108.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 O4 120.5(4) . . ?
O3 C37 C38 118.7(4) . . ?
O4 C37 C38 120.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 C44 120.8(3) . . ?
O5 C39 C40 119.4(3) . . ?
C44 C39 C40 119.8(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C53 119.4(3) . . ?
C39 C40 C53 121.6(3) . . ?
C42 C41 C40 123.5(4) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C41 C42 C43 116.1(3) . . ?
C41 C42 C49 121.7(3) . . ?
C43 C42 C49 122.2(3) . . ?
C42 C43 C44 124.0(4) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C43 C44 C39 117.9(4) . . ?
C43 C44 C45 121.1(3) . . ?
C39 C44 C45 120.9(3) . . ?
C46 C45 C47 107.1(3) . . ?
C46 C45 C48 107.4(3) . . ?
C47 C45 C48 110.1(3) . . ?
C46 C45 C44 112.7(3) . . ?
C47 C45 C44 109.5(3) . . ?
C48 C45 C44 109.8(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C49 C50 107.5(3) . . ?
C52 C49 C42 112.4(3) . . ?
C50 C49 C42 109.7(3) . . ?
C52 C49 C51 108.2(3) . . ?
C50 C49 C51 107.5(4) . . ?
C42 C49 C51 111.3(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C40 115.4(3) . . ?
N4 C53 H53A 108.4 . . ?
C40 C53 H53A 108.4 . . ?
N4 C53 H53B 108.4 . . ?
C40 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
N4 C54 C55 114.6(3) . . ?
N4 C54 H54A 108.6 . . ?
C55 C54 H54A 108.6 . . ?
N4 C54 H54B 108.6 . . ?
C55 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 C56 111.0(3) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C57 C56 C55 111.4(3) . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 113.6(3) . . ?
C56 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
N4 C58 C59 108.4(3) . . ?
N4 C58 C57 112.7(3) . . ?
C59 C58 C57 113.0(3) . . ?
N4 C58 H58 107.5 . . ?
C59 C58 H58 107.5 . . ?
C57 C58 H58 107.5 . . ?
N3 C59 C58 108.0(3) . . ?
N3 C59 H59A 110.1 . . ?
C58 C59 H59A 110.1 . . ?
N3 C59 H59B 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C61 C60 N3 116.2(3) . . ?
C61 C60 H60A 108.2 . . ?
N3 C60 H60A 108.2 . . ?
C61 C60 H60B 108.2 . . ?
N3 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C62 C61 C66 118.9(4) . . ?
C62 C61 C60 119.3(3) . . ?
C66 C61 C60 121.1(3) . . ?
C63 C62 C61 122.7(4) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C62 C63 C64 117.2(4) . . ?
C62 C63 C71 120.1(4) . . ?
C64 C63 C71 122.7(4) . . ?
C63 C64 C65 123.9(4) . . ?
C63 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C64 C65 C66 117.8(4) . . ?
C64 C65 C67 121.2(4) . . ?
C66 C65 C67 120.9(3) . . ?
O6 C66 C65 120.4(3) . . ?
O6 C66 C61 120.1(3) . . ?
C65 C66 C61 119.5(3) . . ?
C65 C67 C68 112.7(3) . . ?
C65 C67 C70 109.8(3) . . ?
C68 C67 C70 106.7(3) . . ?
C65 C67 C69 111.9(3) . . ?
C68 C67 C69 106.9(3) . . ?
C70 C67 C69 108.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C73 107.2(4) . . ?
C72 C71 C63 111.8(4) . . ?
C73 C71 C63 108.9(4) . . ?
C72 C71 C74 109.2(4) . . ?
C73 C71 C74 110.9(4) . . ?
C63 C71 C74 108.8(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O8 C75 O7 119.5(3) . . ?
O8 C75 C76 122.2(4) . . ?
O7 C75 C76 118.3(4) . . ?
O8 C75 Fe2 62.98(19) . . ?
O7 C75 Fe2 56.59(18) . . ?
C76 C75 Fe2 173.4(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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
O2 Fe1 O1 C1 117.7(3) . . . . ?
O3 Fe1 O1 C1 -137.0(3) . . . . ?
N2 Fe1 O1 C1 -7.4(7) . . . . ?
N1 Fe1 O1 C1 9.4(3) . . . . ?
O4 Fe1 O1 C1 -78.4(3) . . . . ?
Fe1 O1 C1 C2 10.6(5) . . . . ?
Fe1 O1 C1 C6 -169.3(3) . . . . ?
O1 Fe1 O2 C24 -164.5(3) . . . . ?
O3 Fe1 O2 C24 95.6(3) . . . . ?
N2 Fe1 O2 C24 3.8(3) . . . . ?
N1 Fe1 O2 C24 -74.6(3) . . . . ?
O4 Fe1 O2 C24 71.7(4) . . . . ?
O1 C1 C2 C3 175.3(3) . . . . ?
C6 C1 C2 C3 -4.8(5) . . . . ?
O1 C1 C2 C15 2.3(5) . . . . ?
C6 C1 C2 C15 -177.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C15 C2 C3 C4 173.2(3) . . . . ?
C2 C3 C4 C5 3.6(5) . . . . ?
C2 C3 C4 C11 -178.8(4) . . . . ?
O6 Fe2 O5 C39 -117.8(3) . . . . ?
O7 Fe2 O5 C39 139.9(3) . . . . ?
N3 Fe2 O5 C39 6.4(7) . . . . ?
N4 Fe2 O5 C39 -9.7(3) . . . . ?
O8 Fe2 O5 C39 78.9(3) . . . . ?
C75 Fe2 O5 C39 109.0(3) . . . . ?
C3 C4 C5 C6 -2.6(6) . . . . ?
C11 C4 C5 C6 179.9(4) . . . . ?
O5 Fe2 O6 C66 168.4(3) . . . . ?
O7 Fe2 O6 C66 -90.8(3) . . . . ?
N3 Fe2 O6 C66 -0.7(3) . . . . ?
N4 Fe2 O6 C66 77.7(3) . . . . ?
O8 Fe2 O6 C66 -66.5(5) . . . . ?
C75 Fe2 O6 C66 -85.8(3) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C7 -178.5(4) . . . . ?
O1 C1 C6 C5 -174.4(3) . . . . ?
C2 C1 C6 C5 5.7(5) . . . . ?
O1 C1 C6 C7 2.1(5) . . . . ?
C2 C1 C6 C7 -177.8(3) . . . . ?
C5 C6 C7 C9 -129.4(4) . . . . ?
C1 C6 C7 C9 54.3(5) . . . . ?
C5 C6 C7 C10 -10.5(5) . . . . ?
C1 C6 C7 C10 173.2(3) . . . . ?
C5 C6 C7 C8 110.0(4) . . . . ?
C1 C6 C7 C8 -66.3(4) . . . . ?
C3 C4 C11 C14 43.6(5) . . . . ?
C5 C4 C11 C14 -138.9(4) . . . . ?
C3 C4 C11 C12 -75.6(5) . . . . ?
C5 C4 C11 C12 101.8(5) . . . . ?
C3 C4 C11 C13 164.4(4) . . . . ?
C5 C4 C11 C13 -18.2(6) . . . . ?
C1 C2 C15 N1 -45.0(5) . . . . ?
C3 C2 C15 N1 142.0(3) . . . . ?
C16 N1 C15 C2 -54.9(4) . . . . ?
C20 N1 C15 C2 -178.0(3) . . . . ?
Fe1 N1 C15 C2 64.2(3) . . . . ?
C20 N1 C16 C17 53.2(4) . . . . ?
C15 N1 C16 C17 -68.8(4) . . . . ?
Fe1 N1 C16 C17 171.8(2) . . . . ?
N1 C16 C17 C18 -55.4(4) . . . . ?
C16 C17 C18 C19 53.0(4) . . . . ?
C17 C18 C19 C20 -51.6(4) . . . . ?
C16 N1 C20 C21 76.8(3) . . . . ?
C15 N1 C20 C21 -159.6(3) . . . . ?
Fe1 N1 C20 C21 -41.6(3) . . . . ?
C16 N1 C20 C19 -50.3(4) . . . . ?
C15 N1 C20 C19 73.2(4) . . . . ?
Fe1 N1 C20 C19 -168.8(3) . . . . ?
C18 C19 C20 N1 50.9(4) . . . . ?
C18 C19 C20 C21 -73.1(4) . . . . ?
C22 N2 C21 C20 -169.7(3) . . . . ?
Fe1 N2 C21 C20 -42.3(3) . . . . ?
N1 C20 C21 N2 56.0(4) . . . . ?
C19 C20 C21 N2 -177.1(3) . . . . ?
C21 N2 C22 C23 64.9(4) . . . . ?
Fe1 N2 C22 C23 -62.2(3) . . . . ?
N2 C22 C23 C28 -134.9(3) . . . . ?
N2 C22 C23 C24 49.9(5) . . . . ?
Fe1 O2 C24 C25 162.0(3) . . . . ?
Fe1 O2 C24 C23 -19.1(5) . . . . ?
C28 C23 C24 O2 178.3(3) . . . . ?
C22 C23 C24 O2 -6.5(5) . . . . ?
C28 C23 C24 C25 -2.7(5) . . . . ?
C22 C23 C24 C25 172.5(3) . . . . ?
O2 C24 C25 C26 180.0(3) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
O2 C24 C25 C33 1.6(5) . . . . ?
C23 C24 C25 C33 -177.4(3) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C33 C25 C26 C27 179.4(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C25 C26 C27 C29 179.8(3) . . . . ?
C26 C27 C28 C23 -0.5(5) . . . . ?
C29 C27 C28 C23 178.5(3) . . . . ?
C24 C23 C28 C27 2.4(5) . . . . ?
C22 C23 C28 C27 -172.8(3) . . . . ?
C26 C27 C29 C32 -0.2(5) . . . . ?
C28 C27 C29 C32 -179.1(3) . . . . ?
C26 C27 C29 C30 -121.8(4) . . . . ?
C28 C27 C29 C30 59.3(5) . . . . ?
C26 C27 C29 C31 118.7(4) . . . . ?
C28 C27 C29 C31 -60.3(5) . . . . ?
C24 C25 C33 C34 -178.9(4) . . . . ?
C26 C25 C33 C34 2.7(5) . . . . ?
C24 C25 C33 C36 -58.2(4) . . . . ?
C26 C25 C33 C36 123.4(4) . . . . ?
C24 C25 C33 C35 61.7(4) . . . . ?
C26 C25 C33 C35 -116.7(4) . . . . ?
Fe1 O3 C37 O4 8.7(4) . . . . ?
Fe1 O3 C37 C38 -169.4(3) . . . . ?
Fe1 O4 C37 O3 -7.7(3) . . . . ?
Fe1 O4 C37 C38 170.4(3) . . . . ?
Fe2 O5 C39 C44 171.9(2) . . . . ?
Fe2 O5 C39 C40 -7.3(5) . . . . ?
O5 C39 C40 C41 179.9(3) . . . . ?
C44 C39 C40 C41 0.7(5) . . . . ?
O5 C39 C40 C53 -7.6(5) . . . . ?
C44 C39 C40 C53 173.2(3) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C53 C40 C41 C42 -171.8(3) . . . . ?
C40 C41 C42 C43 -1.3(5) . . . . ?
C40 C41 C42 C49 -179.3(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C49 C42 C43 C44 178.2(3) . . . . ?
C42 C43 C44 C39 1.3(5) . . . . ?
C42 C43 C44 C45 178.7(3) . . . . ?
O5 C39 C44 C43 179.1(3) . . . . ?
C40 C39 C44 C43 -1.7(5) . . . . ?
O5 C39 C44 C45 1.7(5) . . . . ?
C40 C39 C44 C45 -179.1(3) . . . . ?
C43 C44 C45 C46 1.8(5) . . . . ?
C39 C44 C45 C46 179.1(3) . . . . ?
C43 C44 C45 C47 -117.4(4) . . . . ?
C39 C44 C45 C47 60.0(4) . . . . ?
C43 C44 C45 C48 121.5(4) . . . . ?
C39 C44 C45 C48 -61.2(4) . . . . ?
C41 C42 C49 C52 -161.2(4) . . . . ?
C43 C42 C49 C52 20.9(5) . . . . ?
C41 C42 C49 C50 79.3(5) . . . . ?
C43 C42 C49 C50 -98.6(4) . . . . ?
C41 C42 C49 C51 -39.6(5) . . . . ?
C43 C42 C49 C51 142.5(4) . . . . ?
C54 N4 C53 C40 55.5(4) . . . . ?
C58 N4 C53 C40 179.1(3) . . . . ?
Fe2 N4 C53 C40 -65.1(3) . . . . ?
C41 C40 C53 N4 -137.7(3) . . . . ?
C39 C40 C53 N4 49.9(4) . . . . ?
C58 N4 C54 C55 -52.6(4) . . . . ?
C53 N4 C54 C55 69.7(4) . . . . ?
Fe2 N4 C54 C55 -171.4(2) . . . . ?
N4 C54 C55 C56 53.9(4) . . . . ?
C54 C55 C56 C57 -52.1(4) . . . . ?
C55 C56 C57 C58 51.6(4) . . . . ?
C54 N4 C58 C59 -76.2(3) . . . . ?
C53 N4 C58 C59 160.2(3) . . . . ?
Fe2 N4 C58 C59 44.3(3) . . . . ?
C54 N4 C58 C57 49.7(4) . . . . ?
C53 N4 C58 C57 -73.9(4) . . . . ?
Fe2 N4 C58 C57 170.1(2) . . . . ?
C56 C57 C58 N4 -50.8(4) . . . . ?
C56 C57 C58 C59 72.5(4) . . . . ?
C60 N3 C59 C58 168.4(3) . . . . ?
Fe2 N3 C59 C58 39.6(4) . . . . ?
N4 C58 C59 N3 -56.3(4) . . . . ?
C57 C58 C59 N3 178.0(3) . . . . ?
C59 N3 C60 C61 -68.5(4) . . . . ?
Fe2 N3 C60 C61 59.9(4) . . . . ?
N3 C60 C61 C62 140.7(4) . . . . ?
N3 C60 C61 C66 -49.1(5) . . . . ?
C66 C61 C62 C63 -2.0(6) . . . . ?
C60 C61 C62 C63 168.4(4) . . . . ?
C61 C62 C63 C64 1.8(6) . . . . ?
C61 C62 C63 C71 -177.2(3) . . . . ?
C62 C63 C64 C65 -0.8(6) . . . . ?
C71 C63 C64 C65 178.1(3) . . . . ?
C63 C64 C65 C66 0.1(5) . . . . ?
C63 C64 C65 C67 -178.4(4) . . . . ?
Fe2 O6 C66 C65 -168.3(2) . . . . ?
Fe2 O6 C66 C61 13.7(5) . . . . ?
C64 C65 C66 O6 -178.2(3) . . . . ?
C67 C65 C66 O6 0.3(5) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
C67 C65 C66 C61 178.3(3) . . . . ?
C62 C61 C66 O6 179.1(3) . . . . ?
C60 C61 C66 O6 8.9(5) . . . . ?
C62 C61 C66 C65 1.1(5) . . . . ?
C60 C61 C66 C65 -169.1(3) . . . . ?
C64 C65 C67 C68 -2.8(5) . . . . ?
C66 C65 C67 C68 178.7(3) . . . . ?
C64 C65 C67 C70 116.1(4) . . . . ?
C66 C65 C67 C70 -62.4(4) . . . . ?
C64 C65 C67 C69 -123.4(4) . . . . ?
C66 C65 C67 C69 58.2(4) . . . . ?
C62 C63 C71 C72 -175.3(4) . . . . ?
C64 C63 C71 C72 5.8(5) . . . . ?
C62 C63 C71 C73 -56.9(5) . . . . ?
C64 C63 C71 C73 124.2(4) . . . . ?
C62 C63 C71 C74 64.1(5) . . . . ?
C64 C63 C71 C74 -114.8(5) . . . . ?
Fe2 O8 C75 O7 3.6(4) . . . . ?
Fe2 O8 C75 C76 -175.3(4) . . . . ?
Fe2 O7 C75 O8 -3.9(4) . . . . ?
Fe2 O7 C75 C76 175.1(4) . . . . ?

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
N2 H2 O7 0.842(18) 2.30(3) 2.983(4) 138(3) . yes
N3 H3A O8 0.897(18) 2.41(3) 2.906(4) 115(3) . yes


_refine_diff_density_max         0.627
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.063

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 721 189 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The void contains a string of 4 heavily disordered 
partially occupied EtOH molecules. 
Another disordered EtOH molecule could be found 
in the proximity of N3 summing it up to 3 EtOH.
;
####################################################################### 
# 
# 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_Fe(6meso)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940650'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H37 Fe N2 O4'
_chemical_formula_weight         521.44

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5040(5)
_cell_length_b                   8.2528(2)
_cell_length_c                   17.7346(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.933(3)
_cell_angle_gamma                90
_cell_volume                     2543.16(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7158
_cell_measurement_theta_min      3.3540
_cell_measurement_theta_max      72.4120

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.049
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_T_min  0.59193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.680
_oxdiff_exptl_absorpt_empirical_full_max 1.922
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            17559
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.351
_diffrn_reflns_theta_max         68.224
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4645
_reflns_number_gt                4105
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0498P)²+0.8890P] 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         4645
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.54201(2) 0.27685(4) 0.76716(2) 0.01911(10) Uani 1 1 d . . . . .
O1 O 0.61195(8) 0.16940(18) 0.71047(9) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.61644(10) 0.5026(2) 0.76759(10) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.39741(12) 0.1052(3) 0.71147(13) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.46412(9) 0.11628(18) 0.75610(9) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.47697(10) 0.4168(2) 0.67871(10) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.33831(14) 0.0074(3) 0.73411(14) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.58061(9) 0.2077(2) 0.87710(9) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.26985(13) -0.0064(3) 0.68582(15) 0.0345(6) Uani 1 1 d . . . . .
H23 H 0.230415 -0.074230 0.700622 0.041 Uiso 1 1 calc R U . . .
O4 O 0.48413(9) 0.37663(19) 0.86041(9) 0.0285(4) Uani 1 1 d . . . . .
C4 C 0.25666(13) 0.0749(3) 0.61680(15) 0.0334(6) Uani 1 1 d . . . . .
C5 C 0.31486(13) 0.1734(3) 0.59654(14) 0.0290(5) Uani 1 1 d . . . . .
H21 H 0.306731 0.231669 0.550077 0.035 Uiso 1 1 calc R U . . .
C6 C 0.38503(12) 0.1896(3) 0.64220(13) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.35138(15) -0.0795(3) 0.80935(15) 0.0380(6) Uani 1 1 d . . . . .
H28A H 0.392839 -0.158958 0.808185 0.057 Uiso 1 1 calc R U . . .
H28B H 0.304021 -0.135268 0.818783 0.057 Uiso 1 1 calc R U . . .
H28C H 0.365781 -0.000833 0.849967 0.057 Uiso 1 1 calc R U . . .
C8 C 0.18109(14) 0.0581(4) 0.56647(18) 0.0456(7) Uani 1 1 d . . . . .
H27A H 0.176822 0.143816 0.527947 0.068 Uiso 1 1 calc R U . . .
H27B H 0.138506 0.067559 0.597371 0.068 Uiso 1 1 calc R U . . .
H27C H 0.178888 -0.047945 0.541450 0.068 Uiso 1 1 calc R U . . .
C9 C 0.44764(12) 0.2955(3) 0.61830(12) 0.0223(4) Uani 1 1 d . . . . .
H19A H 0.427710 0.354186 0.571333 0.027 Uiso 1 1 calc R U . . .
H19B H 0.490929 0.226398 0.606598 0.027 Uiso 1 1 calc R U . . .
C10 C 0.41248(12) 0.5199(3) 0.69873(12) 0.0235(4) Uani 1 1 d . . . . .
H17A H 0.427407 0.577551 0.747240 0.028 Uiso 1 1 calc R U . . .
H17B H 0.366343 0.453254 0.703703 0.028 Uiso 1 1 calc R U . . .
C11 C 0.39652(13) 0.6407(3) 0.63300(13) 0.0286(5) Uani 1 1 d . . . . .
H16A H 0.381625 0.747673 0.651850 0.034 Uiso 1 1 calc R U . . .
H16B H 0.354677 0.600879 0.594968 0.034 Uiso 1 1 calc R U . . .
C12 C 0.47319(13) 0.6528(3) 0.59804(13) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.465902 0.620218 0.543914 0.032 Uiso 1 1 calc R U . . .
H15B H 0.493517 0.764788 0.601855 0.032 Uiso 1 1 calc R U . . .
C13 C 0.52845(12) 0.5349(2) 0.64533(11) 0.0205(4) Uani 1 1 d . . . . .
H14 H 0.559292 0.475341 0.610298 0.025 Uiso 1 1 calc R U . . .
C14 C 0.58425(12) 0.6212(2) 0.70674(12) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.628661 0.660585 0.681194 0.026 Uiso 1 1 calc R U . . .
C15 C 0.55459(14) 0.7682(3) 0.74916(14) 0.0276(5) Uani 1 1 d . . . . .
H11A H 0.587603 0.864188 0.744403 0.033 Uiso 1 1 calc R U . . .
H11B H 0.501150 0.795446 0.728148 0.033 Uiso 1 1 calc R U . . .
C16 C 0.55799(14) 0.7162(3) 0.83227(13) 0.0292(5) Uani 1 1 d . . . . .
H10A H 0.568775 0.809635 0.866916 0.035 Uiso 1 1 calc R U . . .
H10B H 0.509220 0.664438 0.842383 0.035 Uiso 1 1 calc R U . . .
C17 C 0.62363(13) 0.5964(3) 0.84091(13) 0.0262(5) Uani 1 1 d . . . . .
H9A H 0.673692 0.653425 0.849176 0.031 Uiso 1 1 calc R U . . .
H9B H 0.619491 0.523084 0.884421 0.031 Uiso 1 1 calc R U . . .
C18 C 0.69573(12) 0.4469(3) 0.75540(13) 0.0253(5) Uani 1 1 d . . . . .
H8A H 0.731196 0.540694 0.761251 0.030 Uiso 1 1 calc R U . . .
H8B H 0.713855 0.366759 0.795123 0.030 Uiso 1 1 calc R U . . .
C19 C 0.69917(12) 0.3719(3) 0.67884(12) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.74392(12) 0.4384(3) 0.62669(13) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.773072 0.533639 0.639678 0.029 Uiso 1 1 calc R U . . .
C21 C 0.74649(12) 0.3672(3) 0.55585(13) 0.0244(5) Uani 1 1 d . . . . .
C22 C 0.70286(13) 0.2270(3) 0.53878(13) 0.0244(5) Uani 1 1 d . . . . .
H5 H 0.704015 0.177432 0.490585 0.029 Uiso 1 1 calc R U . . .
C23 C 0.65795(12) 0.1575(3) 0.58954(12) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.65585(12) 0.2318(3) 0.66071(13) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.79593(14) 0.4377(3) 0.49993(14) 0.0330(5) Uani 1 1 d . . . . .
H30A H 0.765176 0.512653 0.465784 0.049 Uiso 1 1 calc R U . . .
H30B H 0.815357 0.350086 0.470164 0.049 Uiso 1 1 calc R U . . .
H30C H 0.839375 0.496131 0.527526 0.049 Uiso 1 1 calc R U . . .
C26 C 0.61338(14) 0.0037(3) 0.57046(14) 0.0314(5) Uani 1 1 d . . . . .
H31A H 0.642869 -0.088997 0.592908 0.047 Uiso 1 1 calc R U . . .
H31B H 0.604424 -0.009374 0.515177 0.047 Uiso 1 1 calc R U . . .
H31C H 0.563871 0.009416 0.590892 0.047 Uiso 1 1 calc R U . . .
C33 C 0.52494(14) 0.2799(3) 0.90277(13) 0.0272(5) Uani 1 1 d . . . . .
C35 C 0.50725(16) 0.2485(4) 0.98216(15) 0.0406(7) Uani 1 1 d . . . . .
H35A H 0.461538 0.179387 0.980550 0.061 Uiso 1 1 calc R U . . .
H35B H 0.497530 0.351588 1.006698 0.061 Uiso 1 1 calc R U . . .
H35C H 0.551110 0.193922 1.011101 0.061 Uiso 1 1 calc R U . . .


_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 O2 1.8944(15) . ?
Fe1 O1 1.8955(15) . ?
Fe1 O3 2.0652(16) . ?
Fe1 N2 2.1588(18) . ?
Fe1 O4 2.2010(15) . ?
Fe1 N1 2.2726(18) . ?
Fe1 C33 2.459(2) . ?
O1 C24 1.341(3) . ?
N1 C18 1.502(3) . ?
N1 C17 1.505(3) . ?
N1 C14 1.515(3) . ?
C1 O2 1.332(3) . ?
C1 C6 1.406(3) . ?
C1 C2 1.408(3) . ?
N2 C10 1.490(3) . ?
N2 C13 1.497(2) . ?
N2 C9 1.511(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.508(3) . ?
O3 C33 1.272(3) . ?
C3 C4 1.390(4) . ?
C3 H23 0.9500 . ?
O4 C33 1.258(3) . ?
C4 C5 1.384(3) . ?
C4 C8 1.510(3) . ?
C5 C6 1.394(3) . ?
C5 H21 0.9500 . ?
C6 C9 1.502(3) . ?
C7 H28A 0.9800 . ?
C7 H28B 0.9800 . ?
C7 H28C 0.9800 . ?
C8 H27A 0.9800 . ?
C8 H27B 0.9800 . ?
C8 H27C 0.9800 . ?
C9 H19A 0.9900 . ?
C9 H19B 0.9900 . ?
C10 C11 1.533(3) . ?
C10 H17A 0.9900 . ?
C10 H17B 0.9900 . ?
C11 C12 1.548(3) . ?
C11 H16A 0.9900 . ?
C11 H16B 0.9900 . ?
C12 C13 1.546(3) . ?
C12 H15A 0.9900 . ?
C12 H15B 0.9900 . ?
C13 C14 1.546(3) . ?
C13 H14 1.0000 . ?
C14 C15 1.550(3) . ?
C14 H12 1.0000 . ?
C15 C16 1.529(3) . ?
C15 H11A 0.9900 . ?
C15 H11B 0.9900 . ?
C16 C17 1.510(3) . ?
C16 H10A 0.9900 . ?
C16 H10B 0.9900 . ?
C17 H9A 0.9900 . ?
C17 H9B 0.9900 . ?
C18 C19 1.500(3) . ?
C18 H8A 0.9900 . ?
C18 H8B 0.9900 . ?
C19 C20 1.395(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.393(3) . ?
C20 H3 0.9500 . ?
C21 C22 1.399(3) . ?
C21 C25 1.509(3) . ?
C22 C23 1.389(3) . ?
C22 H5 0.9500 . ?
C23 C24 1.407(3) . ?
C23 C26 1.507(3) . ?
C25 H30A 0.9800 . ?
C25 H30B 0.9800 . ?
C25 H30C 0.9800 . ?
C26 H31A 0.9800 . ?
C26 H31B 0.9800 . ?
C26 H31C 0.9800 . ?
C33 C35 1.500(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 Fe1 O1 96.93(7) . . ?
O2 Fe1 O3 93.09(7) . . ?
O1 Fe1 O3 102.29(7) . . ?
O2 Fe1 N2 89.38(7) . . ?
O1 Fe1 N2 100.53(7) . . ?
O3 Fe1 N2 156.57(6) . . ?
O2 Fe1 O4 87.06(6) . . ?
O1 Fe1 O4 163.52(7) . . ?
O3 Fe1 O4 61.43(6) . . ?
N2 Fe1 O4 95.48(6) . . ?
O2 Fe1 N1 168.18(7) . . ?
O1 Fe1 N1 88.77(6) . . ?
O3 Fe1 N1 95.81(7) . . ?
N2 Fe1 N1 79.38(7) . . ?
O4 Fe1 N1 90.38(6) . . ?
O2 Fe1 C33 86.41(7) . . ?
O1 Fe1 C33 133.31(7) . . ?
O3 Fe1 C33 31.13(7) . . ?
N2 Fe1 C33 126.12(7) . . ?
O4 Fe1 C33 30.69(7) . . ?
N1 Fe1 C33 97.23(7) . . ?
C24 O1 Fe1 128.88(13) . . ?
C18 N1 C17 107.41(17) . . ?
C18 N1 C14 111.47(16) . . ?
C17 N1 C14 105.54(16) . . ?
C18 N1 Fe1 106.74(12) . . ?
C17 N1 Fe1 114.36(13) . . ?
C14 N1 Fe1 111.33(12) . . ?
O2 C1 C6 121.09(19) . . ?
O2 C1 C2 119.4(2) . . ?
C6 C1 C2 119.5(2) . . ?
C1 O2 Fe1 132.67(14) . . ?
C10 N2 C13 103.41(15) . . ?
C10 N2 C9 110.20(16) . . ?
C13 N2 C9 108.69(15) . . ?
C10 N2 Fe1 118.73(13) . . ?
C13 N2 Fe1 110.23(12) . . ?
C9 N2 Fe1 105.36(12) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C7 122.2(2) . . ?
C1 C2 C7 119.1(2) . . ?
C33 O3 Fe1 91.79(14) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H23 118.6 . . ?
C2 C3 H23 118.6 . . ?
C33 O4 Fe1 86.06(13) . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C8 121.3(3) . . ?
C3 C4 C8 121.1(2) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H21 119.0 . . ?
C6 C5 H21 119.0 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C9 120.9(2) . . ?
C1 C6 C9 119.6(2) . . ?
C2 C7 H28A 109.5 . . ?
C2 C7 H28B 109.5 . . ?
H28A C7 H28B 109.5 . . ?
C2 C7 H28C 109.5 . . ?
H28A C7 H28C 109.5 . . ?
H28B C7 H28C 109.5 . . ?
C4 C8 H27A 109.5 . . ?
C4 C8 H27B 109.5 . . ?
H27A C8 H27B 109.5 . . ?
C4 C8 H27C 109.5 . . ?
H27A C8 H27C 109.5 . . ?
H27B C8 H27C 109.5 . . ?
C6 C9 N2 112.49(17) . . ?
C6 C9 H19A 109.1 . . ?
N2 C9 H19A 109.1 . . ?
C6 C9 H19B 109.1 . . ?
N2 C9 H19B 109.1 . . ?
H19A C9 H19B 107.8 . . ?
N2 C10 C11 105.29(17) . . ?
N2 C10 H17A 110.7 . . ?
C11 C10 H17A 110.7 . . ?
N2 C10 H17B 110.7 . . ?
C11 C10 H17B 110.7 . . ?
H17A C10 H17B 108.8 . . ?
C10 C11 C12 105.01(18) . . ?
C10 C11 H16A 110.7 . . ?
C12 C11 H16A 110.7 . . ?
C10 C11 H16B 110.7 . . ?
C12 C11 H16B 110.7 . . ?
H16A C11 H16B 108.8 . . ?
C13 C12 C11 104.96(17) . . ?
C13 C12 H15A 110.8 . . ?
C11 C12 H15A 110.8 . . ?
C13 C12 H15B 110.8 . . ?
C11 C12 H15B 110.8 . . ?
H15A C12 H15B 108.8 . . ?
N2 C13 C12 104.90(16) . . ?
N2 C13 C14 112.37(16) . . ?
C12 C13 C14 113.14(17) . . ?
N2 C13 H14 108.8 . . ?
C12 C13 H14 108.8 . . ?
C14 C13 H14 108.8 . . ?
N1 C14 C13 110.66(16) . . ?
N1 C14 C15 106.13(17) . . ?
C13 C14 C15 118.85(18) . . ?
N1 C14 H12 106.9 . . ?
C13 C14 H12 106.9 . . ?
C15 C14 H12 106.9 . . ?
C16 C15 C14 105.76(18) . . ?
C16 C15 H11A 110.6 . . ?
C14 C15 H11A 110.6 . . ?
C16 C15 H11B 110.6 . . ?
C14 C15 H11B 110.6 . . ?
H11A C15 H11B 108.7 . . ?
C17 C16 C15 102.85(18) . . ?
C17 C16 H10A 111.2 . . ?
C15 C16 H10A 111.2 . . ?
C17 C16 H10B 111.2 . . ?
C15 C16 H10B 111.2 . . ?
H10A C16 H10B 109.1 . . ?
N1 C17 C16 105.42(18) . . ?
N1 C17 H9A 110.7 . . ?
C16 C17 H9A 110.7 . . ?
N1 C17 H9B 110.7 . . ?
C16 C17 H9B 110.7 . . ?
H9A C17 H9B 108.8 . . ?
C19 C18 N1 113.27(18) . . ?
C19 C18 H8A 108.9 . . ?
N1 C18 H8A 108.9 . . ?
C19 C18 H8B 108.9 . . ?
N1 C18 H8B 108.9 . . ?
H8A C18 H8B 107.7 . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 C18 121.7(2) . . ?
C24 C19 C18 117.98(19) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H3 119.5 . . ?
C19 C20 H3 119.5 . . ?
C20 C21 C22 117.9(2) . . ?
C20 C21 C25 120.9(2) . . ?
C22 C21 C25 121.2(2) . . ?
C23 C22 C21 122.6(2) . . ?
C23 C22 H5 118.7 . . ?
C21 C22 H5 118.7 . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 C26 121.4(2) . . ?
C24 C23 C26 119.95(19) . . ?
O1 C24 C19 120.26(19) . . ?
O1 C24 C23 120.1(2) . . ?
C19 C24 C23 119.6(2) . . ?
C21 C25 H30A 109.5 . . ?
C21 C25 H30B 109.5 . . ?
H30A C25 H30B 109.5 . . ?
C21 C25 H30C 109.5 . . ?
H30A C25 H30C 109.5 . . ?
H30B C25 H30C 109.5 . . ?
C23 C26 H31A 109.5 . . ?
C23 C26 H31B 109.5 . . ?
H31A C26 H31B 109.5 . . ?
C23 C26 H31C 109.5 . . ?
H31A C26 H31C 109.5 . . ?
H31B C26 H31C 109.5 . . ?
O4 C33 O3 119.2(2) . . ?
O4 C33 C35 120.2(2) . . ?
O3 C33 C35 120.6(2) . . ?
O4 C33 Fe1 63.24(12) . . ?
O3 C33 Fe1 57.08(11) . . ?
C35 C33 Fe1 168.33(18) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_Fe(7)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940652'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H61 Fe N2 O4'
_chemical_formula_weight         689.75

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      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                   10.9269(7)
_cell_length_b                   13.1291(10)
_cell_length_c                   14.0182(7)
_cell_angle_alpha                87.693(5)
_cell_angle_beta                 81.168(4)
_cell_angle_gamma                80.394(6)
_cell_volume                     1959.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2509
_cell_measurement_theta_min      4.1500
_cell_measurement_theta_max      71.2570

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.389
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_T_min  0.93170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.7(5)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            12328
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6890
_reflns_number_gt                5086
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0300P)²] 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         6890
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.42488(5) 0.61470(4) 0.25912(3) 0.01726(12) Uani 1 1 d . . . . .
O1 O 0.59104(19) 0.57838(17) 0.28804(15) 0.0215(5) Uani 1 1 d . . . . .
N1 N 0.4018(2) 0.4461(2) 0.30407(18) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.3818(3) 0.8360(2) 0.3182(2) 0.0194(6) Uani 1 1 d . . . . .
O2 O 0.4204(2) 0.75860(16) 0.25650(14) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.2930(2) 0.6388(2) 0.39247(17) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.3703(3) 0.9400(3) 0.2870(2) 0.0219(6) Uani 1 1 d . . . . .
O3 O 0.4709(2) 0.59057(18) 0.11132(15) 0.0259(5) Uani 1 1 d . . . . .
C3 C 0.3298(3) 1.0164(2) 0.3564(2) 0.0236(7) Uani 1 1 d . . . . .
H3 H 0.322678 1.086575 0.335465 0.028 Uiso 1 1 calc R U . . .
O4 O 0.2753(2) 0.61944(18) 0.17577(15) 0.0258(5) Uani 1 1 d . . . . .
C4 C 0.2990(3) 0.9954(3) 0.4549(2) 0.0228(7) Uani 1 1 d . . . . .
C5 C 0.3076(3) 0.8921(3) 0.4828(2) 0.0222(7) Uani 1 1 d . . . . .
H5 H 0.284619 0.875062 0.548907 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3485(3) 0.8132(2) 0.4173(2) 0.0194(6) Uani 1 1 d . . . . .
C7 C 0.4019(3) 0.9681(3) 0.1792(2) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.3148(4) 0.9241(3) 0.1213(2) 0.0412(10) Uani 1 1 d . . . . .
H8A H 0.326015 0.848816 0.129671 0.062 Uiso 1 1 calc R U . . .
H8B H 0.335421 0.941664 0.052756 0.062 Uiso 1 1 calc R U . . .
H8C H 0.227395 0.953741 0.144525 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5396(4) 0.9249(3) 0.1425(2) 0.0371(9) Uani 1 1 d . . . . .
H9A H 0.593839 0.953028 0.180722 0.056 Uiso 1 1 calc R U . . .
H9B H 0.559964 0.944730 0.074519 0.056 Uiso 1 1 calc R U . . .
H9C H 0.552976 0.849429 0.148903 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3838(4) 1.0859(3) 0.1620(2) 0.0409(10) Uani 1 1 d . . . . .
H10A H 0.296100 1.115775 0.183796 0.061 Uiso 1 1 calc R U . . .
H10B H 0.405482 1.100869 0.093020 0.061 Uiso 1 1 calc R U . . .
H10C H 0.438464 1.116069 0.198352 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2548(3) 1.0812(3) 0.5296(2) 0.0256(7) Uani 1 1 d . . . . .
C12 C 0.2706(4) 1.1880(3) 0.4867(3) 0.0387(9) Uani 1 1 d . . . . .
H12A H 0.222712 1.202669 0.432685 0.058 Uiso 1 1 calc R U . . .
H12B H 0.359590 1.189355 0.463603 0.058 Uiso 1 1 calc R U . . .
H12C H 0.239508 1.240309 0.536384 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1152(4) 1.0827(3) 0.5680(3) 0.0381(9) Uani 1 1 d . . . . .
H13A H 0.085358 1.140004 0.612822 0.057 Uiso 1 1 calc R U . . .
H13B H 0.104229 1.017295 0.601844 0.057 Uiso 1 1 calc R U . . .
H13C H 0.067004 1.091691 0.513977 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3307(4) 1.0615(3) 0.6136(3) 0.0379(9) Uani 1 1 d . . . . .
H14A H 0.420215 1.057779 0.588893 0.057 Uiso 1 1 calc R U . . .
H14B H 0.316363 0.996138 0.646130 0.057 Uiso 1 1 calc R U . . .
H14C H 0.304123 1.118054 0.659651 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3564(3) 0.7029(2) 0.4511(2) 0.0196(6) Uani 1 1 d . . . . .
H15A H 0.316999 0.701038 0.519533 0.023 Uiso 1 1 calc R U . . .
H15B H 0.445853 0.671557 0.447815 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1621(3) 0.6919(3) 0.3851(2) 0.0232(7) Uani 1 1 d . . . . .
H16A H 0.132283 0.667448 0.328212 0.028 Uiso 1 1 calc R U . . .
H16B H 0.158977 0.767665 0.379003 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0811(3) 0.6636(3) 0.4791(2) 0.0337(8) Uani 1 1 d . . . . .
H17A H 0.071850 0.718135 0.527662 0.040 Uiso 1 1 calc R U . . .
H17B H -0.003440 0.655255 0.466660 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1504(3) 0.5616(3) 0.5148(2) 0.0261(7) Uani 1 1 d . . . . .
H18A H 0.101178 0.505235 0.512185 0.031 Uiso 1 1 calc R U . . .
H18B H 0.165032 0.567771 0.582178 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2767(3) 0.5399(2) 0.4461(2) 0.0205(6) Uani 1 1 d . . . . .
H19 H 0.345571 0.522520 0.486363 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1810(3) 0.4483(3) 0.3173(2) 0.0255(7) Uani 1 1 d . . . . .
H21A H 0.109547 0.420826 0.355731 0.031 Uiso 1 1 calc R U . . .
H21B H 0.150640 0.518154 0.292493 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2435(3) 0.3764(3) 0.2349(3) 0.0352(9) Uani 1 1 d . . . . .
H22A H 0.211026 0.400244 0.174248 0.042 Uiso 1 1 calc R U . . .
H22B H 0.226689 0.305216 0.249850 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3839(3) 0.3793(3) 0.2247(2) 0.0275(7) Uani 1 1 d . . . . .
H23A H 0.431195 0.308739 0.230816 0.033 Uiso 1 1 calc R U . . .
H23B H 0.413973 0.408606 0.160908 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5118(3) 0.3975(3) 0.3501(2) 0.0237(7) Uani 1 1 d . . . . .
H24A H 0.502168 0.325445 0.368939 0.028 Uiso 1 1 calc R U . . .
H24B H 0.512347 0.435217 0.409719 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6357(3) 0.3967(3) 0.2862(2) 0.0233(7) Uani 1 1 d . . . . .
C26 C 0.7144(3) 0.3048(3) 0.2599(2) 0.0245(7) Uani 1 1 d . . . . .
H26 H 0.686828 0.240956 0.278152 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8335(3) 0.3048(3) 0.2070(2) 0.0248(7) Uani 1 1 d . . . . .
C28 C 0.8692(3) 0.4007(3) 0.1836(2) 0.0231(7) Uani 1 1 d . . . . .
H28 H 0.950703 0.401800 0.148718 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7932(3) 0.4961(3) 0.2080(2) 0.0212(6) Uani 1 1 d . . . . .
C30 C 0.6715(3) 0.4927(2) 0.2599(2) 0.0201(6) Uani 1 1 d . . . . .
C31 C 0.9219(3) 0.2025(3) 0.1817(3) 0.0306(8) Uani 1 1 d . . . . .
C32 C 0.9869(4) 0.1656(3) 0.2698(3) 0.0478(11) Uani 1 1 d . . . . .
H32A H 0.923297 0.157706 0.325755 0.072 Uiso 1 1 calc R U . . .
H32B H 1.037591 0.216519 0.283851 0.072 Uiso 1 1 calc R U . . .
H32C H 1.041299 0.098999 0.255717 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8512(4) 0.1198(3) 0.1569(4) 0.0603(14) Uani 1 1 d . . . . .
H33A H 0.793471 0.103304 0.213880 0.090 Uiso 1 1 calc R U . . .
H33B H 0.910914 0.057623 0.136115 0.090 Uiso 1 1 calc R U . . .
H33C H 0.803371 0.144983 0.104557 0.090 Uiso 1 1 calc R U . . .
C34 C 1.0248(4) 0.2154(3) 0.0960(3) 0.0390(9) Uani 1 1 d . . . . .
H34A H 1.075633 0.147854 0.079390 0.058 Uiso 1 1 calc R U . . .
H34B H 1.078531 0.262099 0.113720 0.058 Uiso 1 1 calc R U . . .
H34C H 0.985824 0.244257 0.040242 0.058 Uiso 1 1 calc R U . . .
C35 C 0.8382(3) 0.5991(3) 0.1797(2) 0.0232(7) Uani 1 1 d . . . . .
C36 C 0.9744(3) 0.5848(3) 0.1298(2) 0.0288(7) Uani 1 1 d . . . . .
H36A H 1.029025 0.546500 0.172907 0.043 Uiso 1 1 calc R U . . .
H36B H 0.999248 0.652622 0.114285 0.043 Uiso 1 1 calc R U . . .
H36C H 0.982311 0.546163 0.070185 0.043 Uiso 1 1 calc R U . . .
C37 C 0.7570(3) 0.6595(3) 0.1100(3) 0.0372(9) Uani 1 1 d . . . . .
H37A H 0.764281 0.619524 0.051267 0.056 Uiso 1 1 calc R U . . .
H37B H 0.785430 0.725779 0.093237 0.056 Uiso 1 1 calc R U . . .
H37C H 0.669142 0.671938 0.140846 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8312(3) 0.6623(3) 0.2711(3) 0.0378(9) Uani 1 1 d . . . . .
H38A H 0.744375 0.675325 0.303966 0.057 Uiso 1 1 calc R U . . .
H38B H 0.859772 0.728308 0.252948 0.057 Uiso 1 1 calc R U . . .
H38C H 0.885127 0.623596 0.314459 0.057 Uiso 1 1 calc R U . . .
C39 C 0.3569(3) 0.6068(3) 0.1011(2) 0.0264(7) Uani 1 1 d . . . . .
C40 C 0.3193(4) 0.6113(4) 0.0021(2) 0.0436(10) Uani 1 1 d . . . . .
H40A H 0.346404 0.671344 -0.033604 0.065 Uiso 1 1 calc R U . . .
H40B H 0.227830 0.617353 0.007856 0.065 Uiso 1 1 calc R U . . .
H40C H 0.359069 0.548112 -0.032588 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2857(3) 0.4510(2) 0.3776(2) 0.0206(6) Uani 1 1 d . . . . .
H41 H 0.294218 0.385481 0.416733 0.025 Uiso 1 1 calc R U . . .


_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 O2 1.881(2) . ?
Fe1 O1 1.900(2) . ?
Fe1 O3 2.080(2) . ?
Fe1 O4 2.141(2) . ?
Fe1 N2 2.177(2) . ?
Fe1 N1 2.321(3) . ?
Fe1 C39 2.453(3) . ?
O1 C30 1.339(4) . ?
N1 C24 1.489(4) . ?
N1 C23 1.499(4) . ?
N1 C41 1.501(3) . ?
C1 O2 1.332(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.413(4) . ?
N2 C19 1.497(4) . ?
N2 C16 1.499(4) . ?
N2 C15 1.513(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.542(4) . ?
O3 C39 1.258(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
O4 C39 1.263(4) . ?
C4 C5 1.389(4) . ?
C4 C11 1.535(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C15 1.499(4) . ?
C7 C9 1.533(5) . ?
C7 C8 1.535(5) . ?
C7 C10 1.540(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.528(4) . ?
C11 C14 1.533(4) . ?
C11 C13 1.534(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.540(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.548(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C41 1.522(4) . ?
C19 H19 1.0000 . ?
C21 C22 1.524(4) . ?
C21 C41 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.503(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.387(5) . ?
C25 C30 1.400(4) . ?
C26 C27 1.396(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(5) . ?
C27 C31 1.537(4) . ?
C28 C29 1.405(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(4) . ?
C29 C35 1.532(4) . ?
C31 C33 1.514(5) . ?
C31 C34 1.539(4) . ?
C31 C32 1.540(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.529(4) . ?
C35 C37 1.530(4) . ?
C35 C38 1.540(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.504(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 96.58(10) . . ?
O2 Fe1 O3 97.79(9) . . ?
O1 Fe1 O3 96.15(9) . . ?
O2 Fe1 O4 94.94(9) . . ?
O1 Fe1 O4 156.30(9) . . ?
O3 Fe1 O4 61.72(8) . . ?
O2 Fe1 N2 86.10(9) . . ?
O1 Fe1 N2 109.76(9) . . ?
O3 Fe1 N2 153.23(10) . . ?
O4 Fe1 N2 91.61(9) . . ?
O2 Fe1 N1 164.53(9) . . ?
O1 Fe1 N1 85.92(9) . . ?
O3 Fe1 N1 97.11(9) . . ?
O4 Fe1 N1 88.47(9) . . ?
N2 Fe1 N1 78.71(9) . . ?
O2 Fe1 C39 95.72(10) . . ?
O1 Fe1 C39 126.81(10) . . ?
O3 Fe1 C39 30.83(10) . . ?
O4 Fe1 C39 30.97(10) . . ?
N2 Fe1 C39 122.58(11) . . ?
N1 Fe1 C39 94.94(10) . . ?
C30 O1 Fe1 126.01(19) . . ?
C24 N1 C23 110.1(2) . . ?
C24 N1 C41 108.6(2) . . ?
C23 N1 C41 106.1(2) . . ?
C24 N1 Fe1 108.82(19) . . ?
C23 N1 Fe1 115.5(2) . . ?
C41 N1 Fe1 107.37(18) . . ?
O2 C1 C2 121.7(3) . . ?
O2 C1 C6 119.2(3) . . ?
C2 C1 C6 119.1(3) . . ?
C1 O2 Fe1 136.81(19) . . ?
C19 N2 C16 104.9(2) . . ?
C19 N2 C15 108.9(2) . . ?
C16 N2 C15 110.2(2) . . ?
C19 N2 Fe1 112.50(18) . . ?
C16 N2 Fe1 117.51(18) . . ?
C15 N2 Fe1 102.80(17) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 121.2(3) . . ?
C1 C2 C7 120.7(3) . . ?
C39 O3 Fe1 91.21(19) . . ?
C2 C3 C4 123.7(3) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C39 O4 Fe1 88.3(2) . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 C11 120.8(3) . . ?
C3 C4 C11 122.5(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C15 119.9(3) . . ?
C1 C6 C15 119.7(3) . . ?
C9 C7 C8 110.5(3) . . ?
C9 C7 C10 107.5(3) . . ?
C8 C7 C10 107.8(3) . . ?
C9 C7 C2 109.8(3) . . ?
C8 C7 C2 109.6(3) . . ?
C10 C7 C2 111.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 107.7(3) . . ?
C12 C11 C13 108.2(3) . . ?
C14 C11 C13 109.3(3) . . ?
C12 C11 C4 112.3(3) . . ?
C14 C11 C4 110.0(3) . . ?
C13 C11 C4 109.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 N2 113.2(2) . . ?
C6 C15 H15A 108.9 . . ?
N2 C15 H15A 108.9 . . ?
C6 C15 H15B 108.9 . . ?
N2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C17 105.6(3) . . ?
N2 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
N2 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C18 C17 C16 105.9(3) . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 105.7(2) . . ?
C17 C18 H18A 110.6 . . ?
C19 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
C19 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
N2 C19 C41 111.7(2) . . ?
N2 C19 C18 106.6(2) . . ?
C41 C19 C18 114.0(3) . . ?
N2 C19 H19 108.1 . . ?
C41 C19 H19 108.1 . . ?
C18 C19 H19 108.1 . . ?
C22 C21 C41 103.7(3) . . ?
C22 C21 H21A 111.0 . . ?
C41 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C41 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 106.3(3) . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
N1 C23 C22 106.6(3) . . ?
N1 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
N1 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
N1 C24 C25 113.7(3) . . ?
N1 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
N1 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 121.6(3) . . ?
C26 C25 C24 121.3(3) . . ?
C30 C25 C24 117.0(3) . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 116.8(3) . . ?
C28 C27 C31 122.6(3) . . ?
C26 C27 C31 120.5(3) . . ?
C27 C28 C29 124.6(3) . . ?
C27 C28 H28 117.7 . . ?
C29 C28 H28 117.7 . . ?
C28 C29 C30 116.8(3) . . ?
C28 C29 C35 122.0(3) . . ?
C30 C29 C35 121.3(3) . . ?
O1 C30 C25 118.5(3) . . ?
O1 C30 C29 122.3(3) . . ?
C25 C30 C29 119.2(3) . . ?
C33 C31 C27 111.6(3) . . ?
C33 C31 C34 108.2(3) . . ?
C27 C31 C34 112.0(3) . . ?
C33 C31 C32 108.7(4) . . ?
C27 C31 C32 108.4(3) . . ?
C34 C31 C32 107.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 107.5(3) . . ?
C36 C35 C29 112.5(3) . . ?
C37 C35 C29 110.1(3) . . ?
C36 C35 C38 107.0(3) . . ?
C37 C35 C38 110.2(3) . . ?
C29 C35 C38 109.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 O4 118.5(3) . . ?
O3 C39 C40 120.5(3) . . ?
O4 C39 C40 121.1(3) . . ?
O3 C39 Fe1 57.96(17) . . ?
O4 C39 Fe1 60.76(17) . . ?
C40 C39 Fe1 174.7(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C19 110.2(2) . . ?
N1 C41 C21 104.0(2) . . ?
C19 C41 C21 119.9(3) . . ?
N1 C41 H41 107.4 . . ?
C19 C41 H41 107.4 . . ?
C21 C41 H41 107.4 . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Fe(3)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940648'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H61 Fe N2 O5'
_chemical_formula_weight         729.77

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                   14.7114(3)
_cell_length_b                   24.5841(4)
_cell_length_c                   11.2564(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.320(2)
_cell_angle_gamma                90
_cell_volume                     3991.86(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7229
_cell_measurement_theta_min      3.0650
_cell_measurement_theta_max      72.3830

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.375
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_T_min  0.82012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.666
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            29519
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         72.675
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7842
_reflns_number_gt                5857
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
Two molecules of ethanol with partial occupancy (50%)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+0.0029P] 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         7842
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.29053(3) 0.49980(2) 0.52704(3) 0.01076(10) Uani 1 1 d . . . . .
O2 O 0.32832(12) 0.57140(7) 0.49392(17) 0.0171(4) Uani 1 1 d . . . . .
N1 N 0.28070(14) 0.40920(8) 0.60262(18) 0.0107(4) Uani 1 1 d . . . . .
C1 C 0.39026(17) 0.60401(10) 0.5580(2) 0.0121(5) Uani 1 1 d . . . . .
O1 O 0.28613(12) 0.46719(7) 0.37719(16) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.42511(14) 0.48699(8) 0.6154(2) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.38057(16) 0.66171(10) 0.5477(2) 0.0134(5) Uani 1 1 d . . . . .
O4 O 0.24187(14) 0.52124(8) 0.68840(18) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.44867(17) 0.69343(10) 0.6183(2) 0.0153(5) Uani 1 1 d . . . . .
H3 H 0.442295 0.731826 0.611684 0.018 Uiso 1 1 calc R U . . .
O3 O 0.15062(13) 0.51982(8) 0.51034(17) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.52635(17) 0.67284(10) 0.6990(2) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.53605(17) 0.61726(10) 0.7048(2) 0.0138(5) Uani 1 1 d . . . . .
H5A H 0.589221 0.601914 0.755248 0.017 Uiso 1 1 calc R U . . .
C6 C 0.46884(17) 0.58247(10) 0.6374(2) 0.0132(5) Uani 1 1 d . . . . .
C7 C 0.29604(18) 0.68692(11) 0.4646(3) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.20701(19) 0.66889(13) 0.5061(4) 0.0333(8) Uani 1 1 d . . . . .
H8A H 0.200287 0.629336 0.497886 0.050 Uiso 1 1 calc R U . . .
H8B H 0.153330 0.686681 0.455741 0.050 Uiso 1 1 calc R U . . .
H8C H 0.210746 0.679185 0.591013 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2920(2) 0.66866(13) 0.3324(3) 0.0326(7) Uani 1 1 d . . . . .
H9A H 0.348906 0.679885 0.306323 0.049 Uiso 1 1 calc R U . . .
H9B H 0.238391 0.685513 0.279845 0.049 Uiso 1 1 calc R U . . .
H9C H 0.286075 0.628979 0.327199 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2987(2) 0.74920(12) 0.4673(3) 0.0295(7) Uani 1 1 d . . . . .
H10A H 0.300423 0.761906 0.550249 0.044 Uiso 1 1 calc R U . . .
H10B H 0.243216 0.763565 0.413816 0.044 Uiso 1 1 calc R U . . .
H10C H 0.354103 0.761961 0.439601 0.044 Uiso 1 1 calc R U . . .
C11 C 0.59408(17) 0.71206(10) 0.7773(3) 0.0162(5) Uani 1 1 d . . . . .
C12 C 0.66747(19) 0.68148(11) 0.8685(3) 0.0211(6) Uani 1 1 d . . . . .
H12A H 0.707451 0.707713 0.919654 0.032 Uiso 1 1 calc R U . . .
H12B H 0.705080 0.658987 0.824819 0.032 Uiso 1 1 calc R U . . .
H12C H 0.636811 0.658187 0.919356 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5399(2) 0.74904(12) 0.8485(3) 0.0257(6) Uani 1 1 d . . . . .
H13A H 0.583086 0.773428 0.900593 0.038 Uiso 1 1 calc R U . . .
H13B H 0.507107 0.726676 0.898602 0.038 Uiso 1 1 calc R U . . .
H13C H 0.495006 0.770626 0.791775 0.038 Uiso 1 1 calc R U . . .
C14 C 0.64300(19) 0.74696(11) 0.6965(3) 0.0208(6) Uani 1 1 d . . . . .
H14A H 0.596868 0.768022 0.640287 0.031 Uiso 1 1 calc R U . . .
H14B H 0.677203 0.723383 0.650435 0.031 Uiso 1 1 calc R U . . .
H14C H 0.686271 0.771838 0.746988 0.031 Uiso 1 1 calc R U . . .
C15 C 0.48402(18) 0.52495(10) 0.6548(2) 0.0162(5) Uani 1 1 d . . . . .
H15 H 0.542783 0.513884 0.699327 0.019 Uiso 1 1 calc R U . . .
C16 C 0.45003(17) 0.43055(10) 0.6457(2) 0.0161(5) Uani 1 1 d . . . . .
H16A H 0.507249 0.428894 0.708853 0.019 Uiso 1 1 calc R U . . .
H16B H 0.461073 0.410853 0.573180 0.019 Uiso 1 1 calc R U . . .
C17 C 0.36937(17) 0.40497(10) 0.6922(2) 0.0132(5) Uani 1 1 d . . . . .
H17A H 0.383279 0.366145 0.710918 0.016 Uiso 1 1 calc R U . . .
H17B H 0.362420 0.423296 0.768246 0.016 Uiso 1 1 calc R U . . .
C18 C 0.20075(17) 0.39653(10) 0.6568(2) 0.0127(5) Uani 1 1 d . . . . .
C19 C 0.20978(19) 0.37455(10) 0.7730(2) 0.0178(5) Uani 1 1 d . . . . .
H19 H 0.269663 0.368026 0.820507 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1312(2) 0.36220(11) 0.8194(3) 0.0235(6) Uani 1 1 d . . . . .
H20 H 0.137871 0.347081 0.898311 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0436(2) 0.37171(12) 0.7518(3) 0.0243(6) Uani 1 1 d . . . . .
H21 H -0.009772 0.362935 0.783740 0.029 Uiso 1 1 calc R U . . .
C22 C 0.03421(19) 0.39418(11) 0.6370(3) 0.0209(6) Uani 1 1 d . . . . .
H22 H -0.025755 0.401519 0.590635 0.025 Uiso 1 1 calc R U . . .
C23 C 0.11244(18) 0.40597(10) 0.5897(2) 0.0164(5) Uani 1 1 d . . . . .
H23 H 0.105366 0.420687 0.510358 0.020 Uiso 1 1 calc R U . . .
C24 C 0.28300(17) 0.36980(10) 0.5005(2) 0.0121(5) Uani 1 1 d . . . . .
H24A H 0.346556 0.369542 0.483679 0.015 Uiso 1 1 calc R U . . .
H24B H 0.270323 0.332878 0.528441 0.015 Uiso 1 1 calc R U . . .
C25 C 0.21611(17) 0.38100(10) 0.3836(2) 0.0115(5) Uani 1 1 d . . . . .
C26 C 0.15157(17) 0.34235(10) 0.3327(2) 0.0133(5) Uani 1 1 d . . . . .
H26 H 0.146248 0.309577 0.375511 0.016 Uiso 1 1 calc R U . . .
C27 C 0.09391(17) 0.35063(10) 0.2192(2) 0.0136(5) Uani 1 1 d . . . . .
C28 C 0.10662(17) 0.39856(10) 0.1589(2) 0.0143(5) Uani 1 1 d . . . . .
H28 H 0.069275 0.404249 0.080965 0.017 Uiso 1 1 calc R U . . .
C29 C 0.17087(17) 0.43908(10) 0.2056(2) 0.0117(5) Uani 1 1 d . . . . .
C30 C 0.22486(16) 0.43008(10) 0.3222(2) 0.0104(4) Uani 1 1 d . . . . .
C31 C 0.02470(19) 0.30660(11) 0.1632(3) 0.0190(5) Uani 1 1 d . . . . .
C32 C -0.0480(2) 0.32888(14) 0.0584(3) 0.0315(7) Uani 1 1 d . . . . .
H32A H -0.080479 0.359498 0.087058 0.047 Uiso 1 1 calc R U . . .
H32B H -0.092588 0.300165 0.027564 0.047 Uiso 1 1 calc R U . . .
H32C H -0.017338 0.341247 -0.006635 0.047 Uiso 1 1 calc R U . . .
C33 C -0.0255(2) 0.28261(14) 0.2583(3) 0.0286(7) Uani 1 1 d . . . . .
H33A H 0.019555 0.264612 0.321844 0.043 Uiso 1 1 calc R U . . .
H33B H -0.071659 0.256047 0.219711 0.043 Uiso 1 1 calc R U . . .
H33C H -0.056545 0.311835 0.294244 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0781(2) 0.26096(12) 0.1138(3) 0.0271(6) Uani 1 1 d . . . . .
H34A H 0.108228 0.275566 0.050363 0.041 Uiso 1 1 calc R U . . .
H34B H 0.034882 0.232026 0.079871 0.041 Uiso 1 1 calc R U . . .
H34C H 0.125163 0.246159 0.179674 0.041 Uiso 1 1 calc R U . . .
C35 C 0.17971(18) 0.49178(10) 0.1357(2) 0.0157(5) Uani 1 1 d . . . . .
C36 C 0.2814(2) 0.50627(15) 0.1366(3) 0.0369(9) Uani 1 1 d . . . . .
H36A H 0.312351 0.475160 0.107294 0.055 Uiso 1 1 calc R U . . .
H36B H 0.312676 0.515255 0.219380 0.055 Uiso 1 1 calc R U . . .
H36C H 0.284017 0.537652 0.083688 0.055 Uiso 1 1 calc R U . . .
C37 C 0.1350(2) 0.53820(11) 0.1936(3) 0.0254(6) Uani 1 1 d . . . . .
H37A H 0.139057 0.571835 0.148188 0.038 Uiso 1 1 calc R U . . .
H37B H 0.167542 0.543032 0.277655 0.038 Uiso 1 1 calc R U . . .
H37C H 0.069790 0.529559 0.192129 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1324(3) 0.48746(13) 0.0029(3) 0.0320(7) Uani 1 1 d . . . . .
H38A H 0.161696 0.458456 -0.036053 0.048 Uiso 1 1 calc R U . . .
H38B H 0.138532 0.522091 -0.037953 0.048 Uiso 1 1 calc R U . . .
H38C H 0.066577 0.479062 -0.002761 0.048 Uiso 1 1 calc R U . . .
C39 C 0.16194(19) 0.52876(11) 0.6240(2) 0.0178(5) Uani 1 1 d . . . . .
C40 C 0.0813(2) 0.54661(16) 0.6775(3) 0.0379(8) Uani 1 1 d . . . . .
H40A H 0.062142 0.583225 0.648501 0.057 Uiso 1 1 calc R U . . .
H40B H 0.099445 0.547005 0.766098 0.057 Uiso 1 1 calc R U . . .
H40C H 0.029576 0.521279 0.653102 0.057 Uiso 1 1 calc R U . . .
O5 O 0.3695(4) 0.5495(2) -0.1102(4) 0.0347(11) Uani 0.5 1 d . . P A 1
H5 H 0.328624 0.543046 -0.171936 0.052 Uiso 0.5 1 calc R U P A 1
C41 C 0.3711(6) 0.6064(3) -0.0846(7) 0.0318(18) Uani 0.5 1 d . . P A 1
H41A H 0.310955 0.618164 -0.066258 0.038 Uiso 0.5 1 calc R U P A 1
H41B H 0.382843 0.627454 -0.155078 0.038 Uiso 0.5 1 calc R U P A 1
C42 C 0.4471(9) 0.6154(5) 0.0222(8) 0.057(4) Uani 0.5 1 d . . P A 1
H42A H 0.434461 0.594420 0.091220 0.086 Uiso 0.5 1 calc R U P A 1
H42B H 0.450677 0.654169 0.042918 0.086 Uiso 0.5 1 calc R U P A 1
H42C H 0.506057 0.603538 0.002828 0.086 Uiso 0.5 1 calc R U P A 1
O6 O 0.4889(11) 0.4638(5) -0.0686(11) 0.168(7) Uani 0.5 1 d . . P B 2
H6 H 0.476247 0.497094 -0.073861 0.252 Uiso 0.5 1 calc R U P B 2
C43 C 0.5381(8) 0.4534(5) 0.0371(10) 0.072(3) Uani 0.5 1 d . . P B 2
H43A H 0.498374 0.456003 0.098335 0.086 Uiso 0.5 1 calc R U P B 2
H43B H 0.587653 0.481104 0.057026 0.086 Uiso 0.5 1 calc R U P B 2
C44 C 0.5816(14) 0.3976(7) 0.0435(19) 0.134(11) Uani 0.5 1 d . . P B 2
H44A H 0.647397 0.400244 0.081372 0.200 Uiso 0.5 1 calc R U P B 2
H44B H 0.575642 0.382818 -0.038567 0.200 Uiso 0.5 1 calc R U P B 2
H44C H 0.550073 0.373504 0.091713 0.200 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 O1 1.8572(18) . ?
Fe1 O2 1.9046(19) . ?
Fe1 N2 2.058(2) . ?
Fe1 O3 2.0886(19) . ?
Fe1 O4 2.145(2) . ?
Fe1 N1 2.399(2) . ?
O2 C1 1.318(3) . ?
N1 C18 1.461(3) . ?
N1 C17 1.488(3) . ?
N1 C24 1.508(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.428(3) . ?
O1 C30 1.345(3) . ?
N2 C15 1.291(3) . ?
N2 C16 1.458(3) . ?
C2 C3 1.390(4) . ?
C2 C7 1.532(3) . ?
O4 C39 1.268(4) . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
O3 C39 1.276(3) . ?
C4 C5 1.374(3) . ?
C4 C11 1.534(3) . ?
C5 C6 1.411(3) . ?
C5 H5A 0.9500 . ?
C6 C15 1.439(3) . ?
C7 C10 1.532(4) . ?
C7 C8 1.539(4) . ?
C7 C9 1.544(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.529(4) . ?
C11 C12 1.533(4) . ?
C11 C13 1.534(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.523(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.388(4) . ?
C18 C19 1.398(4) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.506(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.385(3) . ?
C25 C30 1.409(3) . ?
C26 C27 1.403(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 C31 1.534(3) . ?
C28 C29 1.402(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(3) . ?
C29 C35 1.534(3) . ?
C31 C32 1.530(4) . ?
C31 C33 1.533(4) . ?
C31 C34 1.535(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.524(4) . ?
C35 C37 1.525(4) . ?
C35 C36 1.536(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.498(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O5 C41 1.428(10) . ?
O5 H5 0.8400 . ?
C41 C42 1.489(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O6 C43 1.291(13) . ?
O6 H6 0.8400 . ?
C43 C44 1.510(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
O1 Fe1 O2 100.40(8) . . ?
O1 Fe1 N2 103.39(8) . . ?
O2 Fe1 N2 86.90(8) . . ?
O1 Fe1 O3 99.31(8) . . ?
O2 Fe1 O3 94.87(8) . . ?
N2 Fe1 O3 156.52(8) . . ?
O1 Fe1 O4 156.54(8) . . ?
O2 Fe1 O4 95.59(8) . . ?
N2 Fe1 O4 94.46(8) . . ?
O3 Fe1 O4 62.06(8) . . ?
O1 Fe1 N1 85.84(7) . . ?
O2 Fe1 N1 165.42(7) . . ?
N2 Fe1 N1 78.80(8) . . ?
O3 Fe1 N1 97.11(7) . . ?
O4 Fe1 N1 82.79(7) . . ?
C1 O2 Fe1 130.70(17) . . ?
C18 N1 C17 111.89(19) . . ?
C18 N1 C24 108.74(19) . . ?
C17 N1 C24 108.89(19) . . ?
C18 N1 Fe1 117.10(15) . . ?
C17 N1 Fe1 101.50(14) . . ?
C24 N1 Fe1 108.32(14) . . ?
O2 C1 C6 120.6(2) . . ?
O2 C1 C2 120.8(2) . . ?
C6 C1 C2 118.6(2) . . ?
C30 O1 Fe1 127.69(16) . . ?
C15 N2 C16 119.1(2) . . ?
C15 N2 Fe1 124.92(18) . . ?
C16 N2 Fe1 115.63(16) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C7 122.0(2) . . ?
C1 C2 C7 120.5(2) . . ?
C39 O4 Fe1 88.71(16) . . ?
C2 C3 C4 124.8(2) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C39 O3 Fe1 91.03(16) . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C11 123.2(2) . . ?
C3 C4 C11 119.9(2) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 C15 116.7(2) . . ?
C1 C6 C15 122.6(2) . . ?
C10 C7 C2 112.2(2) . . ?
C10 C7 C8 107.6(3) . . ?
C2 C7 C8 109.6(2) . . ?
C10 C7 C9 107.8(3) . . ?
C2 C7 C9 110.1(2) . . ?
C8 C7 C9 109.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.8(2) . . ?
C14 C11 C4 109.9(2) . . ?
C12 C11 C4 111.7(2) . . ?
C14 C11 C13 109.4(2) . . ?
C12 C11 C13 108.1(2) . . ?
C4 C11 C13 109.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C6 126.0(2) . . ?
N2 C15 H15 117.0 . . ?
C6 C15 H15 117.0 . . ?
N2 C16 C17 107.2(2) . . ?
N2 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
N2 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
N1 C17 C16 112.1(2) . . ?
N1 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C23 C18 C19 118.7(2) . . ?
C23 C18 N1 118.8(2) . . ?
C19 C18 N1 122.5(2) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 N1 116.09(19) . . ?
C25 C24 H24A 108.3 . . ?
N1 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
N1 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C30 120.4(2) . . ?
C26 C25 C24 120.9(2) . . ?
C30 C25 C24 118.6(2) . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 116.9(2) . . ?
C28 C27 C31 122.7(2) . . ?
C26 C27 C31 120.4(2) . . ?
C27 C28 C29 124.4(2) . . ?
C27 C28 H28 117.8 . . ?
C29 C28 H28 117.8 . . ?
C28 C29 C30 116.9(2) . . ?
C28 C29 C35 121.8(2) . . ?
C30 C29 C35 121.3(2) . . ?
O1 C30 C25 118.2(2) . . ?
O1 C30 C29 121.7(2) . . ?
C25 C30 C29 120.1(2) . . ?
C32 C31 C33 108.5(2) . . ?
C32 C31 C27 111.8(2) . . ?
C33 C31 C27 110.9(2) . . ?
C32 C31 C34 108.2(3) . . ?
C33 C31 C34 108.8(2) . . ?
C27 C31 C34 108.6(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C37 108.6(2) . . ?
C38 C35 C29 112.1(2) . . ?
C37 C35 C29 109.0(2) . . ?
C38 C35 C36 106.2(3) . . ?
C37 C35 C36 108.9(3) . . ?
C29 C35 C36 111.9(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 O3 118.2(2) . . ?
O4 C39 C40 122.1(3) . . ?
O3 C39 C40 119.7(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O5 H5 109.5 . . ?
O5 C41 C42 106.8(8) . . ?
O5 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O5 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O6 H6 109.5 . . ?
O6 C43 C44 112.2(14) . . ?
O6 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
O6 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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 O2 C1 C6 29.7(4) . . . . ?
Fe1 O2 C1 C2 -151.38(19) . . . . ?
O2 Fe1 O1 C30 -143.0(2) . . . . ?
N2 Fe1 O1 C30 127.8(2) . . . . ?
O3 Fe1 O1 C30 -46.2(2) . . . . ?
O4 Fe1 O1 C30 -10.8(3) . . . . ?
N1 Fe1 O1 C30 50.3(2) . . . . ?
O2 C1 C2 C3 179.9(2) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
O2 C1 C2 C7 2.0(4) . . . . ?
C6 C1 C2 C7 -179.0(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C3 C4 C11 -176.7(2) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
C11 C4 C5 C6 175.6(2) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C6 C15 -177.2(2) . . . . ?
O2 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
O2 C1 C6 C15 -1.7(4) . . . . ?
C2 C1 C6 C15 179.3(2) . . . . ?
C3 C2 C7 C10 1.7(4) . . . . ?
C1 C2 C7 C10 179.6(3) . . . . ?
C3 C2 C7 C8 -117.7(3) . . . . ?
C1 C2 C7 C8 60.2(4) . . . . ?
C3 C2 C7 C9 121.8(3) . . . . ?
C1 C2 C7 C9 -60.4(3) . . . . ?
C5 C4 C11 C14 115.9(3) . . . . ?
C3 C4 C11 C14 -65.6(3) . . . . ?
C5 C4 C11 C12 -4.9(4) . . . . ?
C3 C4 C11 C12 173.7(2) . . . . ?
C5 C4 C11 C13 -124.3(3) . . . . ?
C3 C4 C11 C13 54.3(3) . . . . ?
C16 N2 C15 C6 -177.2(3) . . . . ?
Fe1 N2 C15 C6 -4.4(4) . . . . ?
C5 C6 C15 N2 169.6(3) . . . . ?
C1 C6 C15 N2 -9.7(4) . . . . ?
C15 N2 C16 C17 131.4(2) . . . . ?
Fe1 N2 C16 C17 -42.1(3) . . . . ?
C18 N1 C17 C16 -166.6(2) . . . . ?
C24 N1 C17 C16 73.2(2) . . . . ?
Fe1 N1 C17 C16 -41.0(2) . . . . ?
N2 C16 C17 N1 56.9(3) . . . . ?
C17 N1 C18 C23 171.1(2) . . . . ?
C24 N1 C18 C23 -68.6(3) . . . . ?
Fe1 N1 C18 C23 54.6(3) . . . . ?
C17 N1 C18 C19 -9.8(3) . . . . ?
C24 N1 C18 C19 110.5(3) . . . . ?
Fe1 N1 C18 C19 -126.4(2) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
N1 C18 C19 C20 -178.7(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
N1 C18 C23 C22 179.5(2) . . . . ?
C21 C22 C23 C18 -1.2(4) . . . . ?
C18 N1 C24 C25 77.8(3) . . . . ?
C17 N1 C24 C25 -160.0(2) . . . . ?
Fe1 N1 C24 C25 -50.4(2) . . . . ?
N1 C24 C25 C26 -122.5(3) . . . . ?
N1 C24 C25 C30 62.1(3) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
C24 C25 C26 C27 -174.9(2) . . . . ?
C25 C26 C27 C28 1.9(4) . . . . ?
C25 C26 C27 C31 178.4(2) . . . . ?
C26 C27 C28 C29 -1.8(4) . . . . ?
C31 C27 C28 C29 -178.2(2) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C27 C28 C29 C35 -178.4(2) . . . . ?
Fe1 O1 C30 C25 -57.5(3) . . . . ?
Fe1 O1 C30 C29 123.2(2) . . . . ?
C26 C25 C30 O1 177.6(2) . . . . ?
C24 C25 C30 O1 -6.9(3) . . . . ?
C26 C25 C30 C29 -3.0(4) . . . . ?
C24 C25 C30 C29 172.4(2) . . . . ?
C28 C29 C30 O1 -177.6(2) . . . . ?
C35 C29 C30 O1 0.1(4) . . . . ?
C28 C29 C30 C25 3.1(3) . . . . ?
C35 C29 C30 C25 -179.2(2) . . . . ?
C28 C27 C31 C32 -18.9(4) . . . . ?
C26 C27 C31 C32 164.8(3) . . . . ?
C28 C27 C31 C33 -140.1(3) . . . . ?
C26 C27 C31 C33 43.6(4) . . . . ?
C28 C27 C31 C34 100.3(3) . . . . ?
C26 C27 C31 C34 -76.0(3) . . . . ?
C28 C29 C35 C38 -15.5(4) . . . . ?
C30 C29 C35 C38 166.9(3) . . . . ?
C28 C29 C35 C37 104.7(3) . . . . ?
C30 C29 C35 C37 -72.8(3) . . . . ?
C28 C29 C35 C36 -134.7(3) . . . . ?
C30 C29 C35 C36 47.8(3) . . . . ?
Fe1 O4 C39 O3 1.5(3) . . . . ?
Fe1 O4 C39 C40 -179.7(3) . . . . ?
Fe1 O3 C39 O4 -1.5(3) . . . . ?
Fe1 O3 C39 C40 179.6(3) . . . . ?

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
O6^b H6^b O6^b 0.84 1.85 2.339(19) 115.2 3_665 yes

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.691
_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_Fe(6RR)(OAc)
_database_code_depnum_ccdc_archive 'CCDC 1940651'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H41.4 Fe N2 O5.3'
_chemical_formula_sum            'C30 H42.40 Fe N2 O5.30'
_chemical_formula_weight         571.71
_chemical_absolute_configuration ?
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.24770(10)
_cell_length_b                   10.24770(10)
_cell_length_c                   28.1421(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2955.35(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19222
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8200
_cell_measurement_theta_min      4.5800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1219
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79340
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.308
_diffrn_reflns_theta_min         4.592
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2767
_reflns_number_total             2968
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 992 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.2461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          
;
The asymmetric unit comprises half of one molecule. The remainder 
can be generated via the 2-fold rotation axis on which the iron 
centre is located. (This axis also travels through the midpoint 
between C3 and its symmetry equivalent). It became obvious quite 
early in the refinement process that the ligand based on O2 is 
disordered, and this has been modelled as 2 acetate components 
(with fractional occupancies of 30% and 35%) and one one ethoxy 
substituent (with an occupancy of 35%). Chemically, one of these 
disordered entities in the asymmetric unit must be protonated 50% 
of the time. However, the disorder level precluded inclusion 
of any such credibly located fractional hydrogen - and it 
was therefore omitted from the refinement. Some distance and 
ADP restraints were employed in the disordered region, 
to assist convergence.
;
_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. Restrained distances
 O2-C14 \\sim O2-C14A
 with sigma of 0.005
 O3-C14 \\sim O15A-C14A
 with sigma of 0.005
 C15A-C14A \\sim C15-C14
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C14B \\sim C15B \\sim O3 \\sim C14 \\sim C15 \\sim O15A \\sim C14A \\sim C15A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C14B(0.35) H14A(0.35) H14B(0.35) C15B(0.35) H15A(0.35) H15B(0.35)
 H15C(0.35) O3(0.35) C14(0.35) C15(0.35) H15D(0.35) H15E(0.35) H15F(0.35)
 O15A(0.3) C14A(0.3) C15A(0.3) H15G(0.3) H15H(0.3) H15I(0.3)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C14B(H14A,H14B)
5.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15B(H15A,H15B,H15C), C15(H15D,H15E,H15F), C15A(H15G,
 H15H,H15I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.22907(4) 0.77093(4) 0.2500 0.04562(19) Uani 1 2 d S T P A .
O1 O 0.1224(2) 0.6731(2) 0.29258(7) 0.0536(5) Uani 1 1 d . . . . .
O2 O 0.0655(2) 0.8052(3) 0.20930(8) 0.0666(7) Uani 1 1 d D . . . .
N1 N 0.3974(2) 0.7069(2) 0.29226(9) 0.0481(6) Uani 1 1 d . . . . .
C1 C 0.4386(3) 0.5737(3) 0.27699(10) 0.0466(6) Uani 1 1 d . . . . .
H1 H 0.3828 0.5066 0.2928 0.056 Uiso 1 1 calc R . . . .
C2 C 0.5804(3) 0.5587(3) 0.29347(11) 0.0574(8) Uani 1 1 d . . . . .
H2A H 0.5846 0.5109 0.3240 0.069 Uiso 1 1 calc R . . . .
H2B H 0.6323 0.5106 0.2695 0.069 Uiso 1 1 calc R . . . .
C3 C 0.6317(3) 0.6982(4) 0.29933(17) 0.0766(11) Uani 1 1 d . . . . .
H3A H 0.6598 0.7138 0.3325 0.092 Uiso 1 1 calc R . . . .
H3B H 0.7068 0.7138 0.2780 0.092 Uiso 1 1 calc R . . . .
C4 C 0.5176(3) 0.7876(3) 0.28628(14) 0.0612(8) Uani 1 1 d . . . . .
H4A H 0.5151 0.8646 0.3075 0.073 Uiso 1 1 calc R . . . .
H4B H 0.5258 0.8182 0.2530 0.073 Uiso 1 1 calc R . . . .
C5 C 0.3588(3) 0.7084(3) 0.34381(10) 0.0583(8) Uani 1 1 d . . . . .
H5A H 0.4377 0.6947 0.3635 0.070 Uiso 1 1 calc R . . . .
H5B H 0.3230 0.7954 0.3517 0.070 Uiso 1 1 calc R . . . .
C6 C 0.2599(4) 0.6068(3) 0.35633(10) 0.0583(8) Uani 1 1 d . . . . .
C7 C 0.1444(3) 0.5978(3) 0.33023(10) 0.0533(7) Uani 1 1 d . . . . .
C8 C 0.0481(4) 0.5048(3) 0.34328(12) 0.0637(8) Uani 1 1 d . . . . .
C9 C 0.0735(5) 0.4244(4) 0.38187(14) 0.0806(13) Uani 1 1 d . . . . .
H9 H 0.0095 0.3622 0.3909 0.097 Uiso 1 1 calc R . . . .
C10 C 0.1882(6) 0.4310(4) 0.40773(13) 0.0891(16) Uani 1 1 d . . . . .
C11 C 0.2794(5) 0.5224(4) 0.39475(11) 0.0747(12) Uani 1 1 d . . . . .
H11 H 0.3582 0.5285 0.4124 0.090 Uiso 1 1 calc R . . . .
C12 C -0.0747(4) 0.4977(4) 0.31585(17) 0.0788(11) Uani 1 1 d . . . . .
H12A H -0.0728 0.5626 0.2903 0.118 Uiso 1 1 calc R . . . .
H12B H -0.0841 0.4103 0.3022 0.118 Uiso 1 1 calc R . . . .
H12C H -0.1487 0.5157 0.3369 0.118 Uiso 1 1 calc R . . . .
C13 C 0.2117(7) 0.3406(6) 0.44926(16) 0.130(3) Uani 1 1 d . . . . .
H13A H 0.2804 0.3769 0.4696 0.196 Uiso 1 1 calc GR . . . .
H13B H 0.2388 0.2548 0.4375 0.196 Uiso 1 1 calc GR . . . .
H13C H 0.1310 0.3316 0.4677 0.196 Uiso 1 1 calc GR . . . .
C14B C -0.0635(12) 0.7559(14) 0.2196(5) 0.065(3) Uani 0.35 1 d . U . A -3
H14A H -0.0600 0.6594 0.2190 0.078 Uiso 0.35 1 calc R . . A -3
H14B H -0.0871 0.7825 0.2523 0.078 Uiso 0.35 1 calc R . . A -3
C15B C -0.163(2) 0.7964(19) 0.1889(9) 0.073(3) Uani 0.35 1 d . U . A -3
H15A H -0.2094 0.8704 0.2030 0.110 Uiso 0.35 1 calc GR . . A -3
H15B H -0.2241 0.7243 0.1837 0.110 Uiso 0.35 1 calc GR . . A -3
H15C H -0.1250 0.8230 0.1584 0.110 Uiso 0.35 1 calc GR . . A -3
O3 O -0.0607(16) 0.9067(16) 0.2497(7) 0.088(3) Uani 0.35 1 d D U . A -2
C14 C -0.0487(9) 0.8171(19) 0.2176(7) 0.072(4) Uani 0.35 1 d D U . A -2
C15 C -0.1497(19) 0.832(2) 0.1803(7) 0.064(3) Uani 0.35 1 d D U . A -2
H15D H -0.1417 0.7608 0.1573 0.096 Uiso 0.35 1 calc GR . . A -2
H15E H -0.1375 0.9158 0.1640 0.096 Uiso 0.35 1 calc GR . . A -2
H15F H -0.2364 0.8296 0.1949 0.096 Uiso 0.35 1 calc GR . . A -2
O15A O -0.0349(16) 0.9376(18) 0.2562(7) 0.079(3) Uani 0.3 1 d D U . A -1
C14A C -0.0327(11) 0.8620(15) 0.2192(6) 0.059(3) Uani 0.3 1 d D U . A -1
C15A C -0.154(2) 0.858(3) 0.1903(9) 0.070(3) Uani 0.3 1 d D U . A -1
H15G H -0.1797 0.9476 0.1822 0.105 Uiso 0.3 1 calc GR . . A -1
H15H H -0.2233 0.8161 0.2085 0.105 Uiso 0.3 1 calc GR . . A -1
H15I H -0.1374 0.8089 0.1611 0.105 Uiso 0.3 1 calc GR . . A -1


_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 O1 1.907(2) . ?
Fe1 O1 1.907(2) 8_665 ?
Fe1 O2 2.060(2) 8_665 ?
Fe1 O2 2.060(2) . ?
Fe1 N1 2.195(2) . ?
Fe1 N1 2.195(2) 8_665 ?
O1 C7 1.330(4) . ?
O2 C14B 1.444(12) . ?
O2 C14 1.200(9) . ?
O2 C14A 1.196(9) . ?
N1 C1 1.492(3) . ?
N1 C4 1.494(4) . ?
N1 C5 1.504(4) . ?
C1 C1 1.530(5) 8_665 ?
C1 H1 1.0000 . ?
C1 C2 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.532(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.495(5) . ?
C6 C7 1.396(5) . ?
C6 C11 1.399(4) . ?
C7 C8 1.420(5) . ?
C8 C9 1.388(5) . ?
C8 C12 1.479(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 C11 1.373(7) . ?
C10 C13 1.510(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.40(2) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
O3 C14 1.294(12) . ?
C14 C15 1.482(14) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
O15A C14A 1.296(12) . ?
C14A C15A 1.482(14) . ?
C15A H15G 0.9800 . ?
C15A H15H 0.9800 . ?
C15A H15I 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
O1 Fe1 O1 176.13(13) . 8_665 ?
O1 Fe1 O2 88.88(10) 8_665 . ?
O1 Fe1 O2 88.43(9) . . ?
O1 Fe1 O2 88.43(9) 8_665 8_665 ?
O1 Fe1 O2 88.88(10) . 8_665 ?
O1 Fe1 N1 87.30(9) 8_665 8_665 ?
O1 Fe1 N1 95.68(10) . 8_665 ?
O1 Fe1 N1 87.30(9) . . ?
O1 Fe1 N1 95.68(10) 8_665 . ?
O2 Fe1 O2 91.80(15) 8_665 . ?
O2 Fe1 N1 172.42(10) 8_665 8_665 ?
O2 Fe1 N1 172.42(10) . . ?
O2 Fe1 N1 94.36(9) . 8_665 ?
O2 Fe1 N1 94.36(9) 8_665 . ?
N1 Fe1 N1 79.85(12) 8_665 . ?
C7 O1 Fe1 135.1(2) . . ?
C14B O2 Fe1 125.0(6) . . ?
C14 O2 Fe1 134.6(9) . . ?
C14A O2 Fe1 129.6(8) . . ?
C1 N1 Fe1 109.89(15) . . ?
C1 N1 C4 103.9(2) . . ?
C1 N1 C5 111.2(2) . . ?
C4 N1 Fe1 114.9(2) . . ?
C4 N1 C5 108.7(2) . . ?
C5 N1 Fe1 108.25(16) . . ?
N1 C1 C1 109.8(2) . 8_665 ?
N1 C1 H1 109.8 . . ?
N1 C1 C2 105.9(2) . . ?
C1 C1 H1 109.8 8_665 . ?
C1 C1 C2 111.7(2) 8_665 . ?
C2 C1 H1 109.8 . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 C1 105.3(3) . . ?
C3 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C2 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 C2 105.7(3) . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N1 C4 C3 105.8(3) . . ?
N1 C4 H4A 110.6 . . ?
N1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 N1 113.5(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 C11 119.1(4) . . ?
C11 C6 C5 121.1(4) . . ?
O1 C7 C6 121.6(3) . . ?
O1 C7 C8 118.5(3) . . ?
C6 C7 C8 119.8(3) . . ?
C7 C8 C12 119.3(3) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C12 122.6(4) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(4) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C13 120.8(5) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C13 121.1(5) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14B H14A 108.3 . . ?
O2 C14B H14B 108.3 . . ?
H14A C14B H14B 107.4 . . ?
C15B C14B O2 116.1(12) . . ?
C15B C14B H14A 108.3 . . ?
C15B C14B H14B 108.3 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
O2 C14 O3 107.5(15) . . ?
O2 C14 C15 123.6(17) . . ?
O3 C14 C15 110.8(14) . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
O2 C14A O15A 119.5(14) . . ?
O2 C14A C15A 124.2(14) . . ?
O15A C14A C15A 116.2(12) . . ?
C14A C15A H15G 109.5 . . ?
C14A C15A H15H 109.5 . . ?
C14A C15A H15I 109.5 . . ?
H15G C15A H15H 109.5 . . ?
H15G C15A H15I 109.5 . . ?
H15H C15A H15I 109.5 . . ?

_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_Fe(10)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940654'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H49 Fe N2 O4'
_chemical_formula_weight         605.60

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0502(18)
_cell_length_b                   10.2223(6)
_cell_length_c                   34.8712(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6790.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21917
_cell_measurement_theta_min      3.6520
_cell_measurement_theta_max      27.9160

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_min  0.92757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.914
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(13)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            66723
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.407
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5987
_reflns_number_gt                4843
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0402P)²+6.5294P] 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         5987
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.43084(2) 0.50504(3) 0.32203(2) 0.01583(10) Uani 1 1 d . . . . .
O1 O 0.37154(8) 0.59112(15) 0.28635(4) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.44699(10) 0.36893(18) 0.27824(5) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.37418(11) 0.6016(2) 0.24862(6) 0.0147(5) Uani 1 1 d . . . . .
O2 O 0.39068(9) 0.58232(16) 0.36612(4) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.40545(10) 0.32364(18) 0.34821(5) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.34421(11) 0.7119(2) 0.23025(7) 0.0168(5) Uani 1 1 d . . . . .
O3 O 0.51247(9) 0.64205(16) 0.31376(5) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.34280(12) 0.7130(2) 0.19040(7) 0.0179(5) Uani 1 1 d . . . . .
H3 H 0.321934 0.786315 0.178129 0.021 Uiso 1 1 calc R U . . .
O4 O 0.53521(9) 0.46595(16) 0.34642(5) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.37003(12) 0.6136(2) 0.16709(7) 0.0179(5) Uani 1 1 d . . . . .
C5 C 0.40138(12) 0.5096(2) 0.18553(6) 0.0169(5) Uani 1 1 d . . . . .
H5 H 0.421271 0.441120 0.170641 0.020 Uiso 1 1 calc R U . . .
C6 C 0.40475(12) 0.5020(2) 0.22573(6) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.31422(12) 0.8260(2) 0.25388(7) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.37111(14) 0.8814(3) 0.28067(8) 0.0308(6) Uani 1 1 d . . . . .
H8A H 0.350666 0.949806 0.296904 0.046 Uiso 1 1 calc R U . . .
H8B H 0.409292 0.918645 0.265296 0.046 Uiso 1 1 calc R U . . .
H8C H 0.389591 0.811073 0.296866 0.046 Uiso 1 1 calc R U . . .
C9 C 0.25102(13) 0.7796(2) 0.27758(7) 0.0265(6) Uani 1 1 d . . . . .
H9A H 0.233233 0.852409 0.293094 0.040 Uiso 1 1 calc R U . . .
H9B H 0.265504 0.707946 0.294468 0.040 Uiso 1 1 calc R U . . .
H9C H 0.213951 0.748943 0.260314 0.040 Uiso 1 1 calc R U . . .
C10 C 0.28909(15) 0.9385(3) 0.22846(8) 0.0335(7) Uani 1 1 d . . . . .
H10A H 0.251839 0.907185 0.211406 0.050 Uiso 1 1 calc R U . . .
H10B H 0.328450 0.971146 0.213076 0.050 Uiso 1 1 calc R U . . .
H10C H 0.270862 1.009294 0.244594 0.050 Uiso 1 1 calc R U . . .
C11 C 0.36704(13) 0.6202(2) 0.12299(7) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.34211(19) 0.4889(3) 0.10699(8) 0.0435(8) Uani 1 1 d . . . . .
H12A H 0.337527 0.495182 0.079061 0.065 Uiso 1 1 calc R U . . .
H12B H 0.296494 0.466637 0.118246 0.065 Uiso 1 1 calc R U . . .
H12C H 0.376336 0.420787 0.113405 0.065 Uiso 1 1 calc R U . . .
C13 C 0.31745(15) 0.7272(3) 0.10887(8) 0.0316(6) Uani 1 1 d . . . . .
H13A H 0.315140 0.724969 0.080809 0.047 Uiso 1 1 calc R U . . .
H13B H 0.334926 0.812788 0.117220 0.047 Uiso 1 1 calc R U . . .
H13C H 0.270486 0.712655 0.119539 0.047 Uiso 1 1 calc R U . . .
C14 C 0.44034(14) 0.6511(3) 0.10739(8) 0.0369(7) Uani 1 1 d . . . . .
H14A H 0.473452 0.583906 0.116036 0.055 Uiso 1 1 calc R U . . .
H14B H 0.455475 0.736807 0.116859 0.055 Uiso 1 1 calc R U . . .
H14C H 0.439022 0.652266 0.079303 0.055 Uiso 1 1 calc R U . . .
C15 C 0.43438(11) 0.3846(2) 0.24235(6) 0.0154(5) Uani 1 1 d . . . . .
H15 H 0.445269 0.314325 0.225552 0.018 Uiso 1 1 calc R U . . .
C16 C 0.46667(13) 0.2395(2) 0.29284(7) 0.0184(5) Uani 1 1 d . . . . .
H16A H 0.514730 0.241397 0.303606 0.022 Uiso 1 1 calc R U . . .
H16B H 0.465020 0.173635 0.272057 0.022 Uiso 1 1 calc R U . . .
C17 C 0.41336(13) 0.2071(2) 0.32391(7) 0.0198(5) Uani 1 1 d . . . . .
H17A H 0.367751 0.183499 0.312209 0.024 Uiso 1 1 calc R U . . .
H17B H 0.429919 0.132067 0.339421 0.024 Uiso 1 1 calc R U . . .
C18 C 0.39669(12) 0.3091(2) 0.38459(7) 0.0209(5) Uani 1 1 d . . . . .
H18 H 0.395281 0.221811 0.393909 0.025 Uiso 1 1 calc R U . . .
C19 C 0.38880(12) 0.4117(2) 0.41258(7) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.38372(13) 0.3740(3) 0.45127(7) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.386813 0.283851 0.457704 0.032 Uiso 1 1 calc R U . . .
C21 C 0.37442(13) 0.4641(3) 0.47991(7) 0.0289(6) Uani 1 1 d . . . . .
C22 C 0.36775(14) 0.5955(3) 0.46871(7) 0.0304(6) Uani 1 1 d . . . . .
H22 H 0.360040 0.658651 0.488236 0.037 Uiso 1 1 calc R U . . .
C23 C 0.37160(13) 0.6394(3) 0.43116(7) 0.0265(6) Uani 1 1 d . . . . .
C24 C 0.38419(13) 0.5449(2) 0.40209(7) 0.0216(5) Uani 1 1 d . . . . .
C25 C 0.37169(16) 0.4280(3) 0.52270(8) 0.0382(7) Uani 1 1 d . . . . .
C26 C 0.43005(17) 0.4999(4) 0.54429(8) 0.0483(8) Uani 1 1 d . . . . .
H26A H 0.426519 0.480407 0.571740 0.072 Uiso 1 1 calc R U . . .
H26B H 0.425138 0.594376 0.540286 0.072 Uiso 1 1 calc R U . . .
H26C H 0.475847 0.471029 0.534666 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3796(3) 0.2820(4) 0.52888(9) 0.0794(14) Uani 1 1 d . . . . .
H27A H 0.342894 0.235566 0.514675 0.119 Uiso 1 1 calc R U . . .
H27B H 0.375275 0.262187 0.556278 0.119 Uiso 1 1 calc R U . . .
H27C H 0.425822 0.253695 0.519678 0.119 Uiso 1 1 calc R U . . .
C28 C 0.30068(17) 0.4721(4) 0.53932(8) 0.0572(10) Uani 1 1 d . . . . .
H28A H 0.262677 0.424043 0.526686 0.086 Uiso 1 1 calc R U . . .
H28B H 0.294554 0.566116 0.534934 0.086 Uiso 1 1 calc R U . . .
H28C H 0.299589 0.454275 0.566926 0.086 Uiso 1 1 calc R U . . .
C29 C 0.36213(18) 0.7848(3) 0.42073(8) 0.0416(8) Uani 1 1 d . . . . .
C30 C 0.3468(3) 0.8692(3) 0.45644(10) 0.0752(13) Uani 1 1 d . . . . .
H30A H 0.303572 0.838445 0.468774 0.113 Uiso 1 1 calc R U . . .
H30B H 0.341045 0.960762 0.448717 0.113 Uiso 1 1 calc R U . . .
H30C H 0.385942 0.862020 0.474512 0.113 Uiso 1 1 calc R U . . .
C31 C 0.29962(19) 0.8000(3) 0.39321(10) 0.0591(10) Uani 1 1 d . . . . .
H31A H 0.308818 0.750514 0.369656 0.089 Uiso 1 1 calc R U . . .
H31B H 0.293228 0.892639 0.386921 0.089 Uiso 1 1 calc R U . . .
H31C H 0.256997 0.766386 0.405505 0.089 Uiso 1 1 calc R U . . .
C32 C 0.42900(19) 0.8379(3) 0.40207(9) 0.0502(9) Uani 1 1 d . . . . .
H32A H 0.468467 0.827942 0.419836 0.075 Uiso 1 1 calc R U . . .
H32B H 0.422656 0.930728 0.395947 0.075 Uiso 1 1 calc R U . . .
H32C H 0.438729 0.789090 0.378471 0.075 Uiso 1 1 calc R U . . .
C33 C 0.55407(13) 0.5768(2) 0.33467(7) 0.0198(5) Uani 1 1 d . . . . .
C34 C 0.62329(13) 0.6338(3) 0.34632(8) 0.0288(6) Uani 1 1 d . . . . .
H34A H 0.616391 0.693220 0.368049 0.043 Uiso 1 1 calc R U . . .
H34B H 0.643495 0.682242 0.324715 0.043 Uiso 1 1 calc R U . . .
H34C H 0.655270 0.563194 0.353809 0.043 Uiso 1 1 calc R U . . .


_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 O2 1.8894(16) . ?
Fe1 O1 1.8978(15) . ?
Fe1 N1 2.0885(19) . ?
Fe1 O3 2.1124(17) . ?
Fe1 N2 2.1224(19) . ?
Fe1 O4 2.2000(17) . ?
Fe1 C33 2.499(2) . ?
O1 C1 1.321(3) . ?
N1 C15 1.285(3) . ?
N1 C16 1.466(3) . ?
C1 C6 1.418(3) . ?
C1 C2 1.417(3) . ?
O2 C24 1.317(3) . ?
N2 C18 1.288(3) . ?
N2 C17 1.470(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.538(3) . ?
O3 C33 1.267(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.9500 . ?
O4 C33 1.257(3) . ?
C4 C5 1.379(3) . ?
C4 C11 1.540(3) . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.447(3) . ?
C7 C10 1.529(3) . ?
C7 C9 1.535(3) . ?
C7 C8 1.540(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(3) . ?
C11 C12 1.529(3) . ?
C11 C14 1.531(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.521(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.440(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(3) . ?
C19 C24 1.413(4) . ?
C20 C21 1.370(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(4) . ?
C21 C25 1.538(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(3) . ?
C23 C29 1.541(4) . ?
C25 C27 1.516(5) . ?
C25 C26 1.531(4) . ?
C25 C28 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.529(4) . ?
C29 C31 1.538(5) . ?
C29 C30 1.542(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 C34 1.498(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O2 Fe1 O1 95.67(7) . . ?
O2 Fe1 N1 158.86(7) . . ?
O1 Fe1 N1 85.23(7) . . ?
O2 Fe1 O3 97.54(7) . . ?
O1 Fe1 O3 92.39(7) . . ?
N1 Fe1 O3 103.53(7) . . ?
O2 Fe1 N2 85.61(7) . . ?
O1 Fe1 N2 123.48(7) . . ?
N1 Fe1 N2 76.45(7) . . ?
O3 Fe1 N2 143.64(7) . . ?
O2 Fe1 O4 97.28(7) . . ?
O1 Fe1 O4 151.22(7) . . ?
N1 Fe1 O4 91.67(7) . . ?
O3 Fe1 O4 60.50(6) . . ?
N2 Fe1 O4 83.15(7) . . ?
O2 Fe1 C33 96.51(7) . . ?
O1 Fe1 C33 122.65(7) . . ?
N1 Fe1 C33 100.76(7) . . ?
O3 Fe1 C33 30.45(7) . . ?
N2 Fe1 C33 113.21(8) . . ?
O4 Fe1 C33 30.18(7) . . ?
C1 O1 Fe1 131.97(14) . . ?
C15 N1 C16 119.94(19) . . ?
C15 N1 Fe1 126.98(15) . . ?
C16 N1 Fe1 112.62(14) . . ?
O1 C1 C6 121.1(2) . . ?
O1 C1 C2 120.0(2) . . ?
C6 C1 C2 118.8(2) . . ?
C24 O2 Fe1 133.71(16) . . ?
C18 N2 C17 119.2(2) . . ?
C18 N2 Fe1 123.62(16) . . ?
C17 N2 Fe1 115.93(14) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C7 121.4(2) . . ?
C1 C2 C7 120.7(2) . . ?
C33 O3 Fe1 91.90(14) . . ?
C2 C3 C4 124.5(2) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C33 O4 Fe1 88.20(14) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C11 121.1(2) . . ?
C3 C4 C11 122.2(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C15 117.6(2) . . ?
C1 C6 C15 122.0(2) . . ?
C10 C7 C9 107.4(2) . . ?
C10 C7 C2 112.1(2) . . ?
C9 C7 C2 110.18(19) . . ?
C10 C7 C8 107.2(2) . . ?
C9 C7 C8 109.8(2) . . ?
C2 C7 C8 110.05(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 108.6(2) . . ?
C13 C11 C14 107.6(2) . . ?
C12 C11 C14 109.6(2) . . ?
C13 C11 C4 112.1(2) . . ?
C12 C11 C4 109.7(2) . . ?
C14 C11 C4 109.21(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 124.5(2) . . ?
N1 C15 H15 117.7 . . ?
C6 C15 H15 117.7 . . ?
N1 C16 C17 105.87(18) . . ?
N1 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
N1 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
N2 C17 C16 107.56(18) . . ?
N2 C17 H17A 110.2 . . ?
C16 C17 H17A 110.2 . . ?
N2 C17 H17B 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N2 C18 C19 126.6(2) . . ?
N2 C18 H18 116.7 . . ?
C19 C18 H18 116.7 . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 C18 117.2(2) . . ?
C24 C19 C18 122.2(2) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 116.9(2) . . ?
C20 C21 C25 123.4(3) . . ?
C22 C21 C25 119.8(2) . . ?
C23 C22 C21 124.6(2) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 C29 122.0(2) . . ?
C24 C23 C29 120.5(2) . . ?
O2 C24 C19 121.4(2) . . ?
O2 C24 C23 119.9(2) . . ?
C19 C24 C23 118.8(2) . . ?
C27 C25 C26 109.3(3) . . ?
C27 C25 C21 111.8(2) . . ?
C26 C25 C21 109.7(2) . . ?
C27 C25 C28 108.8(3) . . ?
C26 C25 C28 108.2(3) . . ?
C21 C25 C28 108.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C23 110.2(2) . . ?
C32 C29 C31 110.1(3) . . ?
C23 C29 C31 109.6(3) . . ?
C32 C29 C30 107.6(3) . . ?
C23 C29 C30 111.8(3) . . ?
C31 C29 C30 107.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 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 . . ?
O4 C33 O3 118.9(2) . . ?
O4 C33 C34 120.9(2) . . ?
O3 C33 C34 120.1(2) . . ?
O4 C33 Fe1 61.62(12) . . ?
O3 C33 Fe1 57.65(12) . . ?
C34 C33 Fe1 171.57(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Fe(4)OAc
_database_code_depnum_ccdc_archive 'CCDC 1940649'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H57 Fe N2 O4'
_chemical_formula_weight         661.70

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5080(2)
_cell_length_b                   22.7778(3)
_cell_length_c                   15.3749(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7990(10)
_cell_angle_gamma                90
_cell_volume                     3678.15(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10164
_cell_measurement_theta_min      4.6300
_cell_measurement_theta_max      73.2280

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.590
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_T_min  0.74068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.720
_oxdiff_exptl_absorpt_empirical_full_max 1.689
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            28326
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.469
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6997
_reflns_number_gt                5764
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0594P)²+0.1436P] 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         6997
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.33723(3) 0.43604(2) 0.61518(2) 0.02074(9) Uani 1 1 d . . . . .
O1 O 0.46627(12) 0.37974(5) 0.60739(8) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.21681(14) 0.38491(7) 0.51630(10) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.45343(17) 0.32142(8) 0.59701(11) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.44509(13) 0.49202(6) 0.67314(8) 0.0259(3) Uani 1 1 d . . . . .
N2 N 0.32878(15) 0.49411(7) 0.51051(9) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.52311(17) 0.28131(8) 0.65004(11) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.24430(14) 0.40456(6) 0.72338(9) 0.0312(3) Uani 1 1 d . . . . .
C3 C 0.50583(18) 0.22176(8) 0.63276(12) 0.0242(4) Uani 1 1 d . . . . .
H3 H 0.5536 0.1944 0.6671 0.029 Uiso 1 1 calc R U . . .
O4 O 0.15908(14) 0.47914(6) 0.65496(9) 0.0316(3) Uani 1 1 d . . . . .
C4 C 0.42232(18) 0.19964(8) 0.56781(12) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.35446(18) 0.24041(8) 0.51785(12) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.2957 0.2270 0.4740 0.029 Uiso 1 1 calc R U . . .
C6 C 0.37068(18) 0.30060(8) 0.53062(11) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.61239(19) 0.30277(9) 0.72412(13) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.5386(2) 0.33836(11) 0.79073(14) 0.0383(5) Uani 1 1 d . . . . .
H8A H 0.4974 0.3720 0.7617 0.057 Uiso 1 1 calc R U . . .
H8B H 0.5976 0.3525 0.8368 0.057 Uiso 1 1 calc R U . . .
H8C H 0.4737 0.3134 0.8163 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7185(2) 0.34081(10) 0.68795(15) 0.0379(5) Uani 1 1 d . . . . .
H9A H 0.7648 0.3183 0.6447 0.057 Uiso 1 1 calc R U . . .
H9B H 0.7774 0.3525 0.7355 0.057 Uiso 1 1 calc R U . . .
H9C H 0.6813 0.3759 0.6605 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6750(2) 0.25127(10) 0.77319(14) 0.0365(5) Uani 1 1 d . . . . .
H10A H 0.6090 0.2264 0.7977 0.055 Uiso 1 1 calc R U . . .
H10B H 0.7309 0.2664 0.8203 0.055 Uiso 1 1 calc R U . . .
H10C H 0.7252 0.2281 0.7329 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4087(2) 0.13290(9) 0.55678(13) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.3150(3) 0.11709(10) 0.48215(17) 0.0465(6) Uani 1 1 d . . . . .
H12A H 0.2311 0.1336 0.4938 0.070 Uiso 1 1 calc R U . . .
H12B H 0.3084 0.0743 0.4773 0.070 Uiso 1 1 calc R U . . .
H12C H 0.3456 0.1333 0.4276 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3598(2) 0.10647(10) 0.64137(16) 0.0405(5) Uani 1 1 d . . . . .
H13A H 0.4208 0.1147 0.6893 0.061 Uiso 1 1 calc R U . . .
H13B H 0.3502 0.0639 0.6346 0.061 Uiso 1 1 calc R U . . .
H13C H 0.2772 0.1239 0.6542 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5378(2) 0.10557(10) 0.53798(18) 0.0457(6) Uani 1 1 d . . . . .
H14A H 0.5699 0.1222 0.4841 0.069 Uiso 1 1 calc R U . . .
H14B H 0.5283 0.0630 0.5316 0.069 Uiso 1 1 calc R U . . .
H14C H 0.5982 0.1141 0.5862 0.069 Uiso 1 1 calc R U . . .
C15 C 0.30701(18) 0.34488(8) 0.47093(11) 0.0236(4) Uani 1 1 d . . . . .
H15A H 0.3733 0.3689 0.4437 0.028 Uiso 1 1 calc R U . . .
H15B H 0.2596 0.3238 0.4239 0.028 Uiso 1 1 calc R U . . .
C16 C 0.10839(19) 0.35095(9) 0.55240(13) 0.0296(4) Uani 1 1 d . . . . .
H16A H 0.0577 0.3775 0.5887 0.036 Uiso 1 1 calc R U . . .
H16B H 0.1433 0.3195 0.5906 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0213(2) 0.32366(10) 0.48359(15) 0.0366(5) Uani 1 1 d . . . . .
H17A H -0.0520 0.3052 0.5118 0.044 Uiso 1 1 calc R U . . .
H17B H 0.0679 0.2925 0.4529 0.044 Uiso 1 1 calc R U . . .
C18 C -0.0275(2) 0.36928(11) 0.41745(16) 0.0402(5) Uani 1 1 d . . . . .
H18A H -0.0727 0.3490 0.3686 0.048 Uiso 1 1 calc R U . . .
H18B H -0.0892 0.3955 0.4456 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0807(2) 0.40623(9) 0.38183(14) 0.0333(5) Uani 1 1 d . . . . .
H19A H 0.1342 0.3816 0.3446 0.040 Uiso 1 1 calc R U . . .
H19B H 0.0449 0.4386 0.3458 0.040 Uiso 1 1 calc R U . . .
C20 C 0.16104(19) 0.43116(8) 0.45643(13) 0.0270(4) Uani 1 1 d . . . . .
H20 H 0.1021 0.4550 0.4921 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2672(2) 0.47282(8) 0.42990(12) 0.0265(4) Uani 1 1 d . . . . .
H21A H 0.3294 0.4518 0.3941 0.032 Uiso 1 1 calc R U . . .
H21B H 0.2315 0.5060 0.3956 0.032 Uiso 1 1 calc R U . . .
C22 C 0.34256(18) 0.54972(8) 0.52087(12) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.3223 0.5736 0.4718 0.028 Uiso 1 1 calc R U . . .
C23 C 0.38529(18) 0.57967(8) 0.59860(12) 0.0226(4) Uani 1 1 d . . . . .
C24 C 0.43535(18) 0.54997(8) 0.67321(12) 0.0224(4) Uani 1 1 d . . . . .
C25 C 0.47702(19) 0.58342(8) 0.74677(12) 0.0247(4) Uani 1 1 d . . . . .
C26 C 0.45585(19) 0.64368(8) 0.74405(13) 0.0260(4) Uani 1 1 d . . . . .
H26 H 0.4815 0.6661 0.7937 0.031 Uiso 1 1 calc R U . . .
C27 C 0.39899(17) 0.67387(8) 0.67271(13) 0.0232(4) Uani 1 1 d . . . . .
C28 C 0.36885(17) 0.64119(8) 0.59975(12) 0.0231(4) Uani 1 1 d . . . . .
H28 H 0.3362 0.6604 0.5490 0.028 Uiso 1 1 calc R U . . .
C29 C 0.36594(19) 0.73914(9) 0.68088(13) 0.0276(4) Uani 1 1 d . . . . .
C30 C 0.2684(2) 0.74596(9) 0.75205(15) 0.0352(5) Uani 1 1 d . . . . .
H30A H 0.1916 0.7236 0.7361 0.053 Uiso 1 1 calc R U . . .
H30B H 0.2465 0.7875 0.7583 0.053 Uiso 1 1 calc R U . . .
H30C H 0.3048 0.7311 0.8073 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3091(2) 0.76421(9) 0.59610(14) 0.0349(5) Uani 1 1 d . . . . .
H31A H 0.3704 0.7599 0.5498 0.052 Uiso 1 1 calc R U . . .
H31B H 0.2896 0.8059 0.6041 0.052 Uiso 1 1 calc R U . . .
H31C H 0.2308 0.7429 0.5800 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4851(2) 0.77493(10) 0.70633(17) 0.0401(5) Uani 1 1 d . . . . .
H32A H 0.5232 0.7593 0.7605 0.060 Uiso 1 1 calc R U . . .
H32B H 0.4613 0.8161 0.7148 0.060 Uiso 1 1 calc R U . . .
H32C H 0.5467 0.7722 0.6600 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5409(2) 0.55324(9) 0.82714(13) 0.0300(4) Uani 1 1 d . . . . .
C34 C 0.5792(3) 0.59775(10) 0.89828(14) 0.0418(6) Uani 1 1 d . . . . .
H34A H 0.6190 0.5771 0.9479 0.063 Uiso 1 1 calc R U . . .
H34B H 0.5033 0.6186 0.9172 0.063 Uiso 1 1 calc R U . . .
H34C H 0.6397 0.6260 0.8751 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6623(2) 0.52124(10) 0.80012(14) 0.0362(5) Uani 1 1 d . . . . .
H35A H 0.7223 0.5497 0.7769 0.054 Uiso 1 1 calc R U . . .
H35B H 0.6404 0.4920 0.7554 0.054 Uiso 1 1 calc R U . . .
H35C H 0.7016 0.5016 0.8509 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4493(2) 0.50884(10) 0.86719(13) 0.0375(5) Uani 1 1 d . . . . .
H36A H 0.4214 0.4803 0.8228 0.056 Uiso 1 1 calc R U . . .
H36B H 0.3750 0.5296 0.8888 0.056 Uiso 1 1 calc R U . . .
H36C H 0.4930 0.4883 0.9155 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1588(2) 0.44387(9) 0.71746(13) 0.0311(5) Uani 1 1 d . . . . .
C38 C 0.0575(3) 0.44715(10) 0.78432(16) 0.0462(6) Uani 1 1 d . . . . .
H38A H 0.0195 0.4865 0.7835 0.069 Uiso 1 1 calc R U . . .
H38B H 0.0955 0.4392 0.8421 0.069 Uiso 1 1 calc R U . . .
H38C H -0.0086 0.4179 0.7708 0.069 Uiso 1 1 calc R U . . .


_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 O1 1.8729(13) . ?
Fe1 O2 1.9081(13) . ?
Fe1 O3 2.0826(14) . ?
Fe1 N2 2.0828(15) . ?
Fe1 O4 2.2168(15) . ?
Fe1 N1 2.2690(15) . ?
O1 C1 1.344(2) . ?
N1 C16 1.498(2) . ?
N1 C15 1.503(2) . ?
N1 C20 1.506(2) . ?
C1 C6 1.403(2) . ?
C1 C2 1.414(2) . ?
O2 C24 1.324(2) . ?
N2 C22 1.284(2) . ?
N2 C21 1.463(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.533(3) . ?
O3 C37 1.270(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
O4 C37 1.253(2) . ?
C4 C5 1.388(3) . ?
C4 C11 1.536(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.506(2) . ?
C7 C9 1.530(3) . ?
C7 C10 1.532(3) . ?
C7 C8 1.535(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.529(3) . ?
C11 C12 1.531(3) . ?
C11 C13 1.536(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.511(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.513(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.436(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.412(3) . ?
C23 C24 1.419(3) . ?
C24 C25 1.421(3) . ?
C25 C26 1.391(3) . ?
C25 C33 1.548(3) . ?
C26 C27 1.411(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(3) . ?
C27 C29 1.533(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.527(3) . ?
C29 C30 1.530(3) . ?
C29 C32 1.534(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 C34 1.536(3) . ?
C33 C35 1.538(3) . ?
C33 C36 1.538(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O1 Fe1 O2 93.83(6) . . ?
O1 Fe1 O3 100.01(6) . . ?
O2 Fe1 O3 98.26(6) . . ?
O1 Fe1 N2 113.50(6) . . ?
O2 Fe1 N2 86.95(6) . . ?
O3 Fe1 N2 145.71(6) . . ?
O1 Fe1 O4 160.09(6) . . ?
O2 Fe1 O4 93.99(6) . . ?
O3 Fe1 O4 60.72(5) . . ?
N2 Fe1 O4 85.19(6) . . ?
O1 Fe1 N1 89.73(6) . . ?
O2 Fe1 N1 165.13(6) . . ?
O3 Fe1 N1 95.33(6) . . ?
N2 Fe1 N1 78.40(6) . . ?
O4 Fe1 N1 87.37(6) . . ?
C1 O1 Fe1 127.88(12) . . ?
C16 N1 C15 110.91(15) . . ?
C16 N1 C20 107.57(15) . . ?
C15 N1 C20 112.32(14) . . ?
C16 N1 Fe1 115.56(12) . . ?
C15 N1 Fe1 106.01(10) . . ?
C20 N1 Fe1 104.39(10) . . ?
O1 C1 C6 118.57(16) . . ?
O1 C1 C2 121.47(16) . . ?
C6 C1 C2 119.95(17) . . ?
C24 O2 Fe1 128.45(12) . . ?
C22 N2 C21 118.51(15) . . ?
C22 N2 Fe1 121.91(12) . . ?
C21 N2 Fe1 116.82(11) . . ?
C3 C2 C1 117.22(17) . . ?
C3 C2 C7 121.69(16) . . ?
C1 C2 C7 121.09(17) . . ?
C37 O3 Fe1 92.78(12) . . ?
C2 C3 C4 124.09(17) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C37 O4 Fe1 87.15(13) . . ?
C5 C4 C3 116.93(17) . . ?
C5 C4 C11 123.82(17) . . ?
C3 C4 C11 119.24(17) . . ?
C4 C5 C6 121.42(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.35(17) . . ?
C5 C6 C15 121.50(16) . . ?
C1 C6 C15 118.05(16) . . ?
C9 C7 C10 107.81(17) . . ?
C9 C7 C2 110.27(16) . . ?
C10 C7 C2 111.42(16) . . ?
C9 C7 C8 109.42(18) . . ?
C10 C7 C8 107.10(17) . . ?
C2 C7 C8 110.72(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.4(2) . . ?
C14 C11 C4 110.09(18) . . ?
C12 C11 C4 111.79(17) . . ?
C14 C11 C13 108.85(19) . . ?
C12 C11 C13 108.55(19) . . ?
C4 C11 C13 109.08(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 113.46(14) . . ?
N1 C15 H15A 108.9 . . ?
C6 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C6 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 C17 113.83(17) . . ?
N1 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 111.65(18) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.95(18) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 109.78(18) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N1 C20 C19 113.45(16) . . ?
N1 C20 C21 108.90(15) . . ?
C19 C20 C21 115.15(17) . . ?
N1 C20 H20 106.2 . . ?
C19 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
N2 C21 C20 106.66(15) . . ?
N2 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 . . ?
N2 C21 H21B 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
N2 C22 C23 127.08(17) . . ?
N2 C22 H22 116.5 . . ?
C23 C22 H22 116.5 . . ?
C28 C23 C24 120.36(17) . . ?
C28 C23 C22 116.53(17) . . ?
C24 C23 C22 123.02(17) . . ?
O2 C24 C23 120.09(17) . . ?
O2 C24 C25 120.88(16) . . ?
C23 C24 C25 119.02(17) . . ?
C26 C25 C24 117.39(17) . . ?
C26 C25 C33 121.80(17) . . ?
C24 C25 C33 120.80(17) . . ?
C25 C26 C27 124.58(18) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C28 C27 C26 116.83(17) . . ?
C28 C27 C29 123.03(18) . . ?
C26 C27 C29 120.02(17) . . ?
C27 C28 C23 121.49(17) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C31 C29 C30 108.64(17) . . ?
C31 C29 C27 112.10(17) . . ?
C30 C29 C27 108.40(16) . . ?
C31 C29 C32 108.24(17) . . ?
C30 C29 C32 108.84(18) . . ?
C27 C29 C32 110.56(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 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 . . ?
C34 C33 C35 107.71(18) . . ?
C34 C33 C36 107.59(18) . . ?
C35 C33 C36 109.36(18) . . ?
C34 C33 C25 111.88(17) . . ?
C35 C33 C25 109.71(17) . . ?
C36 C33 C25 110.51(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 O3 119.2(2) . . ?
O4 C37 C38 120.7(2) . . ?
O3 C37 C38 120.02(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.046

