# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_neivf10
_database_code_depnum_ccdc_archive 'CCDC 1552137'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_vrf_PLAT987_neivf10             
; 
PROBLEM: _B The Flack x is >> 0 - Do a BASF/TWIN Refinement 
RESPONSE: The Flack x parameter of 0.032(5) does not appear to be 
much greater than zero. Even so, a refinement that considers 
inversion twinning does not change the structure in any 
statistically meaningful way. 
;

_vrf_PLAT077_neivf10             
; 
PROBLEM: _C Unitcell contains non-integer number of atoms. 
RESPONSE: The structure contains a site disorder of two iron
complexes (see below). 
;

_vrf_PLAT301_neivf10             
; 
PROBLEM: _G Main Residue Disorder ............ Percentage = 24 
RESPONSE: The structure is modeled as a site disorder of two iron
complexes (0.86:0.14). 
;

_vrf_PLAT860_neivf10             
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 8 
RESPONSE: The additional Fe--Br bond length in the minor component of 
the disorder was restrained to be similar to that of the other Fe--Br 
bond length. The THF ligand in the minor component of the disorder 
was restrained to have similar C--C bond lengths around the ring and 
ideal O--C bond lengths. Anisotropic displacement parameters for pairs 
of proximal atoms were constrained to be equivalent. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            neivf10
_chemical_melting_point          ?
_chemical_formula_moiety         'C26.71 H34.57 Br1.14 Fe N2 O1.86, C4 H10 O'
_chemical_formula_sum            'C30.71 H44.57 Br1.14 Fe N2 O2.86'
_chemical_formula_weight         634.83

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

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

_cell_length_a                   15.186(2)
_cell_length_b                   13.4178(13)
_cell_length_c                   17.1643(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.4487(14)
_cell_angle_gamma                90
_cell_volume                     3232.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4019
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1327
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.912
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27844
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         32.567
_diffrn_reflns_theta_full        32.567
_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 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11571
_reflns_number_gt                8330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

_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       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
The structure is modeled as a site disorder of two iron complexes
(0.86:0.14). The additional Fe--Br bond length in the minor component 
of the disorder was restrained to be similar to that of the other 
Fe--Br bond length. The THF ligand in the minor component of the 
disorder was restrained to have similar C--C bond lengths around the 
ring and ideal O--C bond lengths. Anisotropic displacement parameters 
for pairs of proximal atoms were constrained to be equivalent. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3057 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.032(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11571
_refine_ls_number_parameters     369
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.008
_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 0.55186(4) 0.73582(4) 0.49823(4) 0.02680(15) Uani 1 1 d D . . . .
Br1 Br 0.70153(3) 0.68968(3) 0.48903(3) 0.03185(12) Uani 1 1 d D . . . .
O1 O 0.6000(3) 0.8036(3) 0.6231(2) 0.0236(8) Uani 0.856(3) 1 d . . P A 1
O2 O 0.5689(3) 0.9437(3) 0.6880(2) 0.0329(9) Uani 0.856(3) 1 d . . P A 1
C1 C 0.4854(14) 0.8679(13) 0.4625(12) 0.0396(15) Uani 0.856(3) 1 d . . P A 1
H1A H 0.5227 0.9121 0.4404 0.048 Uiso 0.856(3) 1 calc R U P A 1
H1B H 0.4214 0.8583 0.4179 0.048 Uiso 0.856(3) 1 calc R U P A 1
C2 C 0.4774(4) 0.9137(4) 0.5420(3) 0.0303(11) Uani 0.856(3) 1 d . . P A 1
H2A H 0.4571 0.9842 0.5313 0.036 Uiso 0.856(3) 1 calc R U P A 1
H2B H 0.4291 0.8770 0.5565 0.036 Uiso 0.856(3) 1 calc R U P A 1
C3 C 0.5728(4) 0.9073(4) 0.6139(3) 0.0260(10) Uani 0.856(3) 1 d . . P A 1
H3A H 0.6205 0.9466 0.5996 0.031 Uiso 0.856(3) 1 calc R U P A 1
C4 C 0.6949(5) 0.7909(5) 0.6870(4) 0.0303(12) Uani 0.856(3) 1 d . . P A 1
H4A H 0.7421 0.8242 0.6689 0.036 Uiso 0.856(3) 1 calc R U P A 1
H4B H 0.7108 0.7191 0.6949 0.036 Uiso 0.856(3) 1 calc R U P A 1
C5 C 0.6988(5) 0.8359(5) 0.7698(4) 0.0344(13) Uani 0.856(3) 1 d . . P A 1
H5A H 0.6598 0.7953 0.7927 0.041 Uiso 0.856(3) 1 calc R U P A 1
H5B H 0.7653 0.8356 0.8114 0.041 Uiso 0.856(3) 1 calc R U P A 1
C6 C 0.6617(4) 0.9413(5) 0.7557(4) 0.0311(12) Uani 0.856(3) 1 d . . P A 1
H6A H 0.6571 0.9673 0.8080 0.037 Uiso 0.856(3) 1 calc R U P A 1
H6B H 0.7063 0.9843 0.7414 0.037 Uiso 0.856(3) 1 calc R U P A 1
Br1' Br 0.4678(7) 0.8836(6) 0.4514(6) 0.0396(15) Uani 0.144(3) 1 d D . P A 5
O1' O 0.627(2) 0.788(2) 0.6431(17) 0.0236(8) Uani 0.144(3) 1 d D . P A 5
C1' C 0.724(2) 0.769(3) 0.696(2) 0.0303(12) Uani 0.144(3) 1 d D . P A 5
H1C H 0.7673 0.7904 0.6675 0.036 Uiso 0.144(3) 1 calc R U P A 5
H1D H 0.7346 0.6965 0.7083 0.036 Uiso 0.144(3) 1 calc R U P A 5
C2' C 0.743(3) 0.827(3) 0.774(2) 0.0344(13) Uani 0.144(3) 1 d D . P A 5
H2C H 0.7454 0.7820 0.8206 0.041 Uiso 0.144(3) 1 calc R U P A 5
H2D H 0.8048 0.8622 0.7909 0.041 Uiso 0.144(3) 1 calc R U P A 5
C3' C 0.664(2) 0.900(3) 0.756(2) 0.0311(12) Uani 0.144(3) 1 d D . P A 5
H3B H 0.6813 0.9651 0.7392 0.037 Uiso 0.144(3) 1 calc R U P A 5
H3C H 0.6467 0.9089 0.8056 0.037 Uiso 0.144(3) 1 calc R U P A 5
C4' C 0.584(2) 0.853(2) 0.6848(17) 0.0260(10) Uani 0.144(3) 1 d D . P A 5
H4C H 0.5427 0.8144 0.7062 0.031 Uiso 0.144(3) 1 calc R U P A 5
H4D H 0.5457 0.9044 0.6454 0.031 Uiso 0.144(3) 1 calc R U P A 5
N1 N 0.3872(3) 0.5841(3) 0.4459(2) 0.0274(8) Uani 1 1 d . . . . .
N2 N 0.4736(3) 0.5574(3) 0.5758(2) 0.0272(8) Uani 1 1 d . . . . .
C7 C 0.4694(3) 0.6152(3) 0.5087(3) 0.0236(8) Uani 1 1 d . . . . .
C8 C 0.3424(4) 0.5106(4) 0.4738(3) 0.0397(12) Uani 1 1 d . . . . .
H8 H 0.2840 0.4783 0.4417 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3972(4) 0.4936(4) 0.5547(3) 0.0386(12) Uani 1 1 d . . . . .
H9 H 0.3854 0.4464 0.5908 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3541(3) 0.6136(3) 0.3590(3) 0.0277(9) Uani 1 1 d . . . . .
C11 C 0.2785(3) 0.6800(3) 0.3274(3) 0.0297(9) Uani 1 1 d . . . . .
C12 C 0.2420(4) 0.7000(3) 0.2404(3) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.1911 0.7461 0.2174 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2795(4) 0.6532(4) 0.1873(3) 0.0302(9) Uani 1 1 d . . . . .
C14 C 0.3566(3) 0.5894(3) 0.2217(3) 0.0298(9) Uani 1 1 d . . . . .
H14 H 0.3835 0.5596 0.1857 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3959(3) 0.5676(3) 0.3083(3) 0.0276(9) Uani 1 1 d . . . . .
C16 C 0.2345(4) 0.7291(4) 0.3833(4) 0.0415(12) Uani 1 1 d . . . . .
H16A H 0.2849 0.7588 0.4323 0.062 Uiso 1 1 calc R U . . .
H16B H 0.2001 0.6791 0.4023 0.062 Uiso 1 1 calc R U . . .
H16C H 0.1901 0.7812 0.3515 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2361(4) 0.6715(4) 0.0938(3) 0.0390(11) Uani 1 1 d . . . . .
H17A H 0.2437 0.7418 0.0824 0.058 Uiso 1 1 calc R U . . .
H17B H 0.1682 0.6547 0.0723 0.058 Uiso 1 1 calc R U . . .
H17C H 0.2682 0.6298 0.0658 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4775(4) 0.4961(4) 0.3437(3) 0.0361(11) Uani 1 1 d . . . . .
H18A H 0.4619 0.4457 0.3777 0.054 Uiso 1 1 calc R U . . .
H18B H 0.5348 0.5324 0.3790 0.054 Uiso 1 1 calc R U . . .
H18C H 0.4890 0.4634 0.2974 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5499(3) 0.5574(3) 0.6580(3) 0.0255(8) Uani 1 1 d . . . . .
C20 C 0.6313(4) 0.5019(3) 0.6706(3) 0.0290(9) Uani 1 1 d . . . . .
C21 C 0.7013(4) 0.4987(4) 0.7521(3) 0.0334(10) Uani 1 1 d . . . . .
H21 H 0.7584 0.4628 0.7618 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6895(4) 0.5467(4) 0.8195(3) 0.0338(10) Uani 1 1 d . . . . .
C23 C 0.6065(4) 0.6011(4) 0.8037(3) 0.0304(10) Uani 1 1 d . . . . .
H23 H 0.5982 0.6346 0.8491 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5355(3) 0.6082(3) 0.7237(3) 0.0288(9) Uani 1 1 d . . . . .
C25 C 0.6457(4) 0.4485(4) 0.5994(3) 0.0381(11) Uani 1 1 d . . . . .
H25A H 0.5891 0.4085 0.5684 0.057 Uiso 1 1 calc R U . . .
H25B H 0.7014 0.4048 0.6221 0.057 Uiso 1 1 calc R U . . .
H25C H 0.6559 0.4973 0.5612 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7641(5) 0.5419(5) 0.9075(3) 0.0496(14) Uani 1 1 d . . . . .
H26A H 0.7691 0.6070 0.9348 0.074 Uiso 1 1 calc R U . . .
H26B H 0.8257 0.5243 0.9052 0.074 Uiso 1 1 calc R U . . .
H26C H 0.7462 0.4913 0.9400 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4472(4) 0.6689(4) 0.7082(3) 0.0387(12) Uani 1 1 d . . . . .
H27A H 0.4218 0.6923 0.6497 0.058 Uiso 1 1 d R U . . .
H27B H 0.4630 0.7263 0.7464 0.058 Uiso 1 1 d R U . . .
H27C H 0.3994 0.6277 0.7183 0.058 Uiso 1 1 d R U . . .
C28 C 0.4531(6) 0.3124(6) 0.1456(5) 0.073(2) Uani 1 1 d . . . . .
H28A H 0.4446 0.2921 0.0883 0.109 Uiso 1 1 calc R U . . .
H28B H 0.5141 0.3471 0.1719 0.109 Uiso 1 1 calc R U . . .
H28C H 0.4011 0.3571 0.1432 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4521(6) 0.2231(6) 0.1958(6) 0.080(3) Uani 1 1 d . . . . .
H29A H 0.3905 0.1880 0.1691 0.096 Uiso 1 1 calc R U . . .
H29B H 0.5035 0.1771 0.1969 0.096 Uiso 1 1 calc R U . . .
O4 O 0.4650(4) 0.2493(4) 0.2770(4) 0.0747(15) Uani 1 1 d . . . . .
C30 C 0.4677(7) 0.1631(7) 0.3276(8) 0.104(4) Uani 1 1 d . . . . .
H30A H 0.5217 0.1195 0.3312 0.125 Uiso 1 1 calc R U . . .
H30B H 0.4079 0.1246 0.3023 0.125 Uiso 1 1 calc R U . . .
C31 C 0.4796(9) 0.1999(9) 0.4151(8) 0.125(5) Uani 1 1 d . . . . .
H31A H 0.4769 0.1431 0.4500 0.187 Uiso 1 1 calc R U . . .
H31B H 0.4283 0.2468 0.4103 0.187 Uiso 1 1 calc R U . . .
H31C H 0.5413 0.2335 0.4412 0.187 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 C1 2.016(12) . ?
Fe1 C7 2.096(4) . ?
Fe1 O1 2.181(4) . ?
Fe1 Br1' 2.329(6) . ?
Fe1 O1' 2.41(3) . ?
Fe1 Br1 2.4184(8) . ?
O1 C3 1.443(6) . ?
O1 C4 1.450(7) . ?
O2 C3 1.384(6) . ?
O2 C6 1.445(7) . ?
C1 C2 1.54(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.505(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 1.0000 . ?
C4 C5 1.524(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.507(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O1' C1' 1.429(14) . ?
O1' C4' 1.430(14) . ?
C1' C2' 1.49(3) . ?
C1' H1C 0.9900 . ?
C1' H1D 0.9900 . ?
C2' C3' 1.49(3) . ?
C2' H2C 0.9900 . ?
C2' H2D 0.9900 . ?
C3' C4' 1.49(3) . ?
C3' H3B 0.9900 . ?
C3' H3C 0.9900 . ?
C4' H4C 0.9900 . ?
C4' H4D 0.9900 . ?
N1 C7 1.366(6) . ?
N1 C8 1.383(6) . ?
N1 C10 1.437(6) . ?
N2 C7 1.369(5) . ?
N2 C9 1.375(6) . ?
N2 C19 1.443(6) . ?
C8 C9 1.338(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 C15 1.401(6) . ?
C11 C12 1.406(7) . ?
C11 C16 1.512(7) . ?
C12 C13 1.395(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(7) . ?
C13 C17 1.504(7) . ?
C14 C15 1.405(6) . ?
C14 H14 0.9500 . ?
C15 C18 1.499(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.387(7) . ?
C19 C24 1.405(6) . ?
C20 C21 1.397(7) . ?
C20 C25 1.503(7) . ?
C21 C22 1.394(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(7) . ?
C22 C26 1.505(7) . ?
C23 C24 1.387(7) . ?
C23 H23 0.9500 . ?
C24 C27 1.503(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.479(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.377(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O4 C30 1.437(10) . ?
C30 C31 1.525(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C1 Fe1 C7 117.3(7) . . ?
C1 Fe1 O1 82.7(6) . . ?
C7 Fe1 O1 102.97(16) . . ?
C7 Fe1 Br1' 114.9(3) . . ?
C7 Fe1 O1' 101.5(8) . . ?
Br1' Fe1 O1' 95.2(7) . . ?
C1 Fe1 Br1 125.4(6) . . ?
C7 Fe1 Br1 114.55(12) . . ?
O1 Fe1 Br1 101.55(11) . . ?
Br1' Fe1 Br1 126.9(3) . . ?
O1' Fe1 Br1 93.1(6) . . ?
C3 O1 C4 110.9(4) . . ?
C3 O1 Fe1 108.7(3) . . ?
C4 O1 Fe1 123.9(3) . . ?
C3 O2 C6 111.1(4) . . ?
C2 C1 Fe1 106.3(9) . . ?
C2 C1 H1A 110.5 . . ?
Fe1 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
Fe1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 C1 109.0(7) . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 O1 110.6(4) . . ?
O2 C3 C2 111.6(4) . . ?
O1 C3 C2 106.9(4) . . ?
O2 C3 H3A 109.3 . . ?
O1 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O1 C4 C5 109.4(5) . . ?
O1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 110.1(5) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
O2 C6 C5 109.9(5) . . ?
O2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1' O1' C4' 111(3) . . ?
C1' O1' Fe1 124.5(19) . . ?
C4' O1' Fe1 124.4(18) . . ?
O1' C1' C2' 106(3) . . ?
O1' C1' H1C 110.6 . . ?
C2' C1' H1C 110.6 . . ?
O1' C1' H1D 110.6 . . ?
C2' C1' H1D 110.6 . . ?
H1C C1' H1D 108.8 . . ?
C3' C2' C1' 107(3) . . ?
C3' C2' H2C 110.3 . . ?
C1' C2' H2C 110.3 . . ?
C3' C2' H2D 110.3 . . ?
C1' C2' H2D 110.3 . . ?
H2C C2' H2D 108.5 . . ?
C2' C3' C4' 103(3) . . ?
C2' C3' H3B 111.1 . . ?
C4' C3' H3B 111.1 . . ?
C2' C3' H3C 111.1 . . ?
C4' C3' H3C 111.1 . . ?
H3B C3' H3C 109.1 . . ?
O1' C4' C3' 107(3) . . ?
O1' C4' H4C 110.4 . . ?
C3' C4' H4C 110.4 . . ?
O1' C4' H4D 110.4 . . ?
C3' C4' H4D 110.4 . . ?
H4C C4' H4D 108.6 . . ?
C7 N1 C8 111.5(4) . . ?
C7 N1 C10 126.0(4) . . ?
C8 N1 C10 122.1(4) . . ?
C7 N2 C9 111.5(4) . . ?
C7 N2 C19 125.8(4) . . ?
C9 N2 C19 122.6(4) . . ?
N1 C7 N2 103.1(3) . . ?
N1 C7 Fe1 124.3(3) . . ?
N2 C7 Fe1 132.2(3) . . ?
C9 C8 N1 106.7(4) . . ?
C9 C8 H8 126.7 . . ?
N1 C8 H8 126.7 . . ?
C8 C9 N2 107.2(4) . . ?
C8 C9 H9 126.4 . . ?
N2 C9 H9 126.4 . . ?
C11 C10 C15 122.9(4) . . ?
C11 C10 N1 119.4(4) . . ?
C15 C10 N1 117.6(4) . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 C16 122.1(4) . . ?
C12 C11 C16 120.0(4) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 C17 120.6(4) . . ?
C12 C13 C17 120.1(5) . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C14 117.1(4) . . ?
C10 C15 C18 122.0(4) . . ?
C14 C15 C18 120.9(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.5(4) . . ?
C20 C19 N2 119.2(4) . . ?
C24 C19 N2 118.2(4) . . ?
C19 C20 C21 117.7(4) . . ?
C19 C20 C25 121.7(4) . . ?
C21 C20 C25 120.6(4) . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 C26 119.8(5) . . ?
C21 C22 C26 121.8(5) . . ?
C24 C23 C22 122.2(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C19 117.5(4) . . ?
C23 C24 C27 121.0(4) . . ?
C19 C24 C27 121.5(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.4 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 C28 110.8(6) . . ?
O4 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 O4 C30 111.5(8) . . ?
O4 C30 C31 107.4(8) . . ?
O4 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O4 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
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 . . ?

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 C1 C2 C3 48.2(12) . . . . ?
C6 O2 C3 O1 63.7(6) . . . . ?
C6 O2 C3 C2 -177.5(5) . . . . ?
C4 O1 C3 O2 -62.8(6) . . . . ?
Fe1 O1 C3 O2 157.8(3) . . . . ?
C4 O1 C3 C2 175.6(4) . . . . ?
Fe1 O1 C3 C2 36.2(4) . . . . ?
C1 C2 C3 O2 -177.6(8) . . . . ?
C1 C2 C3 O1 -56.6(9) . . . . ?
C3 O1 C4 C5 56.1(6) . . . . ?
Fe1 O1 C4 C5 -171.9(4) . . . . ?
O1 C4 C5 C6 -51.7(7) . . . . ?
C3 O2 C6 C5 -59.1(6) . . . . ?
C4 C5 C6 O2 52.6(7) . . . . ?
C4' O1' C1' C2' -1(5) . . . . ?
Fe1 O1' C1' C2' 172(3) . . . . ?
O1' C1' C2' C3' -15(5) . . . . ?
C1' C2' C3' C4' 24(4) . . . . ?
C1' O1' C4' C3' 17(4) . . . . ?
Fe1 O1' C4' C3' -156(2) . . . . ?
C2' C3' C4' O1' -25(4) . . . . ?
C8 N1 C7 N2 0.5(5) . . . . ?
C10 N1 C7 N2 -172.9(4) . . . . ?
C8 N1 C7 Fe1 -173.0(3) . . . . ?
C10 N1 C7 Fe1 13.6(6) . . . . ?
C9 N2 C7 N1 0.0(5) . . . . ?
C19 N2 C7 N1 177.0(4) . . . . ?
C9 N2 C7 Fe1 172.8(4) . . . . ?
C19 N2 C7 Fe1 -10.2(6) . . . . ?
C7 N1 C8 C9 -0.9(6) . . . . ?
C10 N1 C8 C9 172.8(5) . . . . ?
N1 C8 C9 N2 0.8(6) . . . . ?
C7 N2 C9 C8 -0.5(6) . . . . ?
C19 N2 C9 C8 -177.6(5) . . . . ?
C7 N1 C10 C11 -106.0(5) . . . . ?
C8 N1 C10 C11 81.3(6) . . . . ?
C7 N1 C10 C15 78.6(6) . . . . ?
C8 N1 C10 C15 -94.1(5) . . . . ?
C15 C10 C11 C12 1.0(7) . . . . ?
N1 C10 C11 C12 -174.1(4) . . . . ?
C15 C10 C11 C16 -179.8(5) . . . . ?
N1 C10 C11 C16 5.0(7) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C16 C11 C12 C13 -178.0(5) . . . . ?
C11 C12 C13 C14 -2.8(7) . . . . ?
C11 C12 C13 C17 176.8(4) . . . . ?
C12 C13 C14 C15 2.4(7) . . . . ?
C17 C13 C14 C15 -177.2(4) . . . . ?
C11 C10 C15 C14 -1.5(6) . . . . ?
N1 C10 C15 C14 173.8(4) . . . . ?
C11 C10 C15 C18 -179.9(4) . . . . ?
N1 C10 C15 C18 -4.7(6) . . . . ?
C13 C14 C15 C10 -0.3(7) . . . . ?
C13 C14 C15 C18 178.2(4) . . . . ?
C7 N2 C19 C20 -82.2(5) . . . . ?
C9 N2 C19 C20 94.5(6) . . . . ?
C7 N2 C19 C24 102.3(5) . . . . ?
C9 N2 C19 C24 -81.0(6) . . . . ?
C24 C19 C20 C21 -0.9(7) . . . . ?
N2 C19 C20 C21 -176.2(4) . . . . ?
C24 C19 C20 C25 -179.7(4) . . . . ?
N2 C19 C20 C25 5.0(6) . . . . ?
C19 C20 C21 C22 1.8(7) . . . . ?
C25 C20 C21 C22 -179.3(5) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C20 C21 C22 C26 179.1(5) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C26 C22 C23 C24 179.9(5) . . . . ?
C22 C23 C24 C19 0.3(7) . . . . ?
C22 C23 C24 C27 -179.1(5) . . . . ?
C20 C19 C24 C23 -0.2(7) . . . . ?
N2 C19 C24 C23 175.2(4) . . . . ?
C20 C19 C24 C27 179.2(5) . . . . ?
N2 C19 C24 C27 -5.5(6) . . . . ?
C28 C29 O4 C30 -177.9(7) . . . . ?
C29 O4 C30 C31 -178.6(8) . . . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_neism54
_database_code_depnum_ccdc_archive 'CCDC 1583650'
_audit_update_record             
;
2017-11-02 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            neism54
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H60 Fe N2 O4'
_chemical_formula_sum            'C39 H60 Fe N2 O4'
_chemical_formula_weight         676.74

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                   10.0953(8)
_cell_length_b                   10.9483(8)
_cell_length_c                   17.6570(13)
_cell_angle_alpha                88.7501(16)
_cell_angle_beta                 75.1691(16)
_cell_angle_gamma                88.9205(16)
_cell_volume                     1885.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4082
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      37.32

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.440
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59534
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         38.663
_diffrn_reflns_theta_full        37.785
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             20320
_reflns_number_gt                14762
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0741P)²+0.3228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20320
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.77418(2) 0.66392(2) 0.70319(2) 0.01572(4) Uani 1 1 d . . . . .
O1 O 0.83531(8) 0.73627(8) 0.81144(5) 0.01881(15) Uani 1 1 d . . . . .
O2 O 1.01728(10) 0.84135(9) 0.83769(6) 0.02561(18) Uani 1 1 d . . . . .
O3 O 0.88871(10) 0.33244(9) 0.85197(5) 0.02512(18) Uani 1 1 d . . . . .
O4 O 1.03805(12) 0.24545(10) 0.74444(6) 0.0322(2) Uani 1 1 d . . . . .
N1 N 0.55972(9) 0.78431(8) 0.62974(5) 0.01405(15) Uani 1 1 d . . . . .
N2 N 0.46033(9) 0.70924(8) 0.74457(5) 0.01443(15) Uani 1 1 d . . . . .
C1 C 0.95744(12) 0.74844(12) 0.64624(7) 0.0216(2) Uani 1 1 d . . . . .
H1A H 1.030285 0.686285 0.627423 0.026 Uiso 1 1 calc R U . . .
H1B H 0.945219 0.797323 0.600624 0.026 Uiso 1 1 calc R U . . .
C2 C 0.99663(12) 0.83110(11) 0.70552(7) 0.0207(2) Uani 1 1 d . . . . .
H2A H 1.093607 0.855128 0.685779 0.025 Uiso 1 1 calc R U . . .
H2B H 0.939145 0.906307 0.711835 0.025 Uiso 1 1 calc R U . . .
C3 C 0.97705(11) 0.76625(10) 0.78390(7) 0.01791(18) Uani 1 1 d . . . . .
H3 H 1.033576 0.689353 0.777095 0.021 Uiso 1 1 calc R U . . .
C4 C 0.80925(13) 0.66659(12) 0.88417(7) 0.0230(2) Uani 1 1 d . . . . .
H4A H 0.860038 0.587747 0.875696 0.028 Uiso 1 1 calc R U . . .
H4B H 0.710228 0.649186 0.902835 0.028 Uiso 1 1 calc R U . . .
C5 C 0.85494(16) 0.73917(14) 0.94516(8) 0.0287(3) Uani 1 1 d . . . . .
H5A H 0.848214 0.688126 0.992939 0.034 Uiso 1 1 calc R U . . .
H5B H 0.794627 0.811847 0.959622 0.034 Uiso 1 1 calc R U . . .
C6 C 1.00402(16) 0.77949(14) 0.91149(8) 0.0292(3) Uani 1 1 d . . . . .
H6A H 1.030761 0.834700 0.948542 0.035 Uiso 1 1 calc R U . . .
H6B H 1.065901 0.707083 0.904447 0.035 Uiso 1 1 calc R U . . .
C7 C 0.76492(12) 0.48230(11) 0.73919(7) 0.0201(2) Uani 1 1 d . . . . .
H7A H 0.717425 0.476916 0.795623 0.024 Uiso 1 1 calc R U . . .
H7B H 0.710077 0.437170 0.710161 0.024 Uiso 1 1 calc R U . . .
C8 C 0.90640(13) 0.42135(12) 0.72608(8) 0.0228(2) Uani 1 1 d . . . . .
H8A H 0.941114 0.403748 0.669637 0.027 Uiso 1 1 calc R U . . .
H8B H 0.969676 0.480024 0.739752 0.027 Uiso 1 1 calc R U . . .
C9 C 0.91035(13) 0.30401(11) 0.77248(7) 0.0207(2) Uani 1 1 d . . . . .
H9 H 0.836032 0.249103 0.766106 0.025 Uiso 1 1 calc R U . . .
C10 C 0.88917(16) 0.22495(16) 0.89918(9) 0.0358(3) Uani 1 1 d . . . . .
H10A H 0.812331 0.172150 0.895949 0.043 Uiso 1 1 calc R U . . .
H10B H 0.875772 0.248040 0.954553 0.043 Uiso 1 1 calc R U . . .
C11 C 1.02330(15) 0.15484(12) 0.87205(8) 0.0263(2) Uani 1 1 d . . . . .
H11A H 1.099421 0.202450 0.881914 0.032 Uiso 1 1 calc R U . . .
H11B H 1.018617 0.075864 0.900946 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0469(2) 0.13333(14) 0.78574(9) 0.0386(4) Uani 1 1 d . . . . .
H12A H 1.138679 0.095594 0.765210 0.046 Uiso 1 1 calc R U . . .
H12B H 0.977657 0.076067 0.777164 0.046 Uiso 1 1 calc R U . . .
C13 C 0.58373(10) 0.73318(9) 0.69494(6) 0.01259(15) Uani 1 1 d . . . . .
C14 C 0.41307(11) 0.79415(11) 0.63098(7) 0.01775(18) Uani 1 1 d . . . . .
H14A H 0.390525 0.740151 0.591927 0.021 Uiso 1 1 calc R U . . .
H14B H 0.386560 0.879303 0.620903 0.021 Uiso 1 1 calc R U . . .
C15 C 0.34382(11) 0.75235(13) 0.71421(7) 0.0228(2) Uani 1 1 d . . . . .
H15A H 0.294001 0.820780 0.745437 0.027 Uiso 1 1 calc R U . . .
H15B H 0.279040 0.685479 0.714478 0.027 Uiso 1 1 calc R U . . .
C16 C 0.66330(10) 0.82653(10) 0.56318(6) 0.01459(16) Uani 1 1 d . . . . .
C17 C 0.72709(11) 0.74410(10) 0.50484(6) 0.01775(18) Uani 1 1 d . . . . .
C18 C 0.82752(13) 0.79018(12) 0.44076(7) 0.0239(2) Uani 1 1 d . . . . .
H18 H 0.872923 0.736482 0.400494 0.029 Uiso 1 1 calc R U . . .
C19 C 0.86164(14) 0.91276(13) 0.43521(8) 0.0279(3) Uani 1 1 d . . . . .
H19 H 0.930493 0.941959 0.391572 0.033 Uiso 1 1 calc R U . . .
C20 C 0.79581(14) 0.99291(12) 0.49298(8) 0.0245(2) Uani 1 1 d . . . . .
H20 H 0.819320 1.076846 0.488240 0.029 Uiso 1 1 calc R U . . .
C21 C 0.69524(11) 0.95168(10) 0.55813(6) 0.01735(18) Uani 1 1 d . . . . .
C22 C 0.69377(13) 0.60900(11) 0.50886(7) 0.0210(2) Uani 1 1 d . . . . .
H22 H 0.616101 0.594012 0.556031 0.025 Uiso 1 1 calc R U . . .
C23 C 0.81712(16) 0.53051(13) 0.51748(9) 0.0295(3) Uani 1 1 d . . . . .
H23A H 0.847338 0.557561 0.562817 0.044 Uiso 1 1 calc R U . . .
H23B H 0.892225 0.539319 0.470014 0.044 Uiso 1 1 calc R U . . .
H23C H 0.790446 0.444620 0.525092 0.044 Uiso 1 1 calc R U . . .
C24 C 0.64960(17) 0.56943(14) 0.43627(9) 0.0325(3) Uani 1 1 d . . . . .
H24A H 0.565322 0.613402 0.433785 0.049 Uiso 1 1 calc R U . . .
H24B H 0.633048 0.481328 0.439598 0.049 Uiso 1 1 calc R U . . .
H24C H 0.722230 0.588289 0.389059 0.049 Uiso 1 1 calc R U . . .
C25 C 0.62501(12) 1.04082(10) 0.62130(7) 0.01940(19) Uani 1 1 d . . . . .
H25 H 0.557833 0.993534 0.662428 0.023 Uiso 1 1 calc R U . . .
C26 C 0.72608(17) 1.09730(17) 0.66045(11) 0.0396(4) Uani 1 1 d . . . . .
H26A H 0.771584 1.032568 0.684088 0.059 Uiso 1 1 calc R U . . .
H26B H 0.677109 1.152963 0.701255 0.059 Uiso 1 1 calc R U . . .
H26C H 0.794805 1.142822 0.621280 0.059 Uiso 1 1 calc R U . . .
C27 C 0.54457(19) 1.13951(15) 0.58876(9) 0.0367(4) Uani 1 1 d . . . . .
H27A H 0.492050 1.189649 0.631771 0.055 Uiso 1 1 calc R U . . .
H27B H 0.481687 1.100882 0.562758 0.055 Uiso 1 1 calc R U . . .
H27C H 0.608404 1.191272 0.550876 0.055 Uiso 1 1 calc R U . . .
C28 C 0.44100(10) 0.68247(9) 0.82653(6) 0.01440(16) Uani 1 1 d . . . . .
C29 C 0.44842(11) 0.77821(10) 0.87707(7) 0.01723(18) Uani 1 1 d . . . . .
C30 C 0.42596(14) 0.75088(12) 0.95710(7) 0.0230(2) Uani 1 1 d . . . . .
H30 H 0.432507 0.813801 0.992128 0.028 Uiso 1 1 calc R U . . .
C31 C 0.39430(14) 0.63339(12) 0.98605(7) 0.0257(2) Uani 1 1 d . . . . .
H31 H 0.378900 0.616357 1.040573 0.031 Uiso 1 1 calc R U . . .
C32 C 0.38515(13) 0.54116(11) 0.93568(7) 0.0235(2) Uani 1 1 d . . . . .
H32 H 0.362706 0.461156 0.956316 0.028 Uiso 1 1 calc R U . . .
C33 C 0.40811(11) 0.56253(10) 0.85501(7) 0.01779(18) Uani 1 1 d . . . . .
C34 C 0.47088(13) 0.91048(10) 0.84896(7) 0.0211(2) Uani 1 1 d . . . . .
H34 H 0.491640 0.911836 0.790447 0.025 Uiso 1 1 calc R U . . .
C35 C 0.59152(14) 0.96846(12) 0.87226(9) 0.0277(3) Uani 1 1 d . . . . .
H35A H 0.675986 0.922760 0.848900 0.042 Uiso 1 1 calc R U . . .
H35B H 0.574701 0.966196 0.929446 0.042 Uiso 1 1 calc R U . . .
H35C H 0.600955 1.053455 0.853314 0.042 Uiso 1 1 calc R U . . .
C36 C 0.33920(15) 0.98554(12) 0.88024(10) 0.0322(3) Uani 1 1 d . . . . .
H36A H 0.263076 0.947301 0.865048 0.048 Uiso 1 1 calc R U . . .
H36B H 0.351536 1.068704 0.858170 0.048 Uiso 1 1 calc R U . . .
H36C H 0.318827 0.988584 0.937501 0.048 Uiso 1 1 calc R U . . .
C37 C 0.38841(14) 0.46074(11) 0.80212(8) 0.0244(2) Uani 1 1 d . . . . .
H37 H 0.439647 0.481759 0.747155 0.029 Uiso 1 1 calc R U . . .
C38 C 0.43951(16) 0.33572(12) 0.82429(9) 0.0289(3) Uani 1 1 d . . . . .
H38A H 0.536153 0.341016 0.824626 0.043 Uiso 1 1 calc R U . . .
H38B H 0.429820 0.275362 0.785951 0.043 Uiso 1 1 calc R U . . .
H38C H 0.385234 0.310783 0.876496 0.043 Uiso 1 1 calc R U . . .
C39 C 0.23512(18) 0.45100(15) 0.80494(13) 0.0408(4) Uani 1 1 d . . . . .
H39A H 0.200564 0.530470 0.791196 0.061 Uiso 1 1 calc R U . . .
H39B H 0.184001 0.426402 0.857898 0.061 Uiso 1 1 calc R U . . .
H39C H 0.223324 0.389916 0.767524 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 C7 2.0707(12) . ?
Fe1 C1 2.0885(12) . ?
Fe1 C13 2.0920(10) . ?
Fe1 O1 2.3130(9) . ?
O1 C3 1.4305(14) . ?
O1 C4 1.4465(15) . ?
O2 C3 1.4097(15) . ?
O2 C6 1.4318(16) . ?
O3 C9 1.4050(15) . ?
O3 C10 1.4279(17) . ?
O4 C9 1.4050(16) . ?
O4 C12 1.4272(18) . ?
N1 C13 1.3443(13) . ?
N1 C16 1.4330(13) . ?
N1 C14 1.4769(13) . ?
N2 C13 1.3535(13) . ?
N2 C28 1.4343(14) . ?
N2 C15 1.4779(14) . ?
C1 C2 1.5291(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.5102(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 1.0000 . ?
C4 C5 1.5195(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.539(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5299(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5141(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C10 C11 1.516(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.5214(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.4033(15) . ?
C16 C21 1.4092(15) . ?
C17 C18 1.4035(16) . ?
C17 C22 1.5191(17) . ?
C18 C19 1.3869(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3865(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3981(16) . ?
C20 H20 0.9500 . ?
C21 C25 1.5218(16) . ?
C22 C24 1.5341(19) . ?
C22 C23 1.5373(18) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5182(19) . ?
C25 C27 1.5283(17) . ?
C25 H25 1.0000 . ?
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 C29 1.4067(16) . ?
C28 C33 1.4106(15) . ?
C29 C30 1.3993(16) . ?
C29 C34 1.5226(16) . ?
C30 C31 1.3861(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3986(17) . ?
C32 H32 0.9500 . ?
C33 C37 1.5174(18) . ?
C34 C36 1.5330(19) . ?
C34 C35 1.5338(19) . ?
C34 H34 1.0000 . ?
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 1.5318(18) . ?
C37 C39 1.541(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C7 Fe1 C1 122.78(5) . . ?
C7 Fe1 C13 112.28(4) . . ?
C1 Fe1 C13 121.91(4) . . ?
C7 Fe1 O1 95.51(4) . . ?
C1 Fe1 O1 80.96(4) . . ?
C13 Fe1 O1 112.08(4) . . ?
C3 O1 C4 111.34(9) . . ?
C3 O1 Fe1 105.20(6) . . ?
C4 O1 Fe1 121.33(7) . . ?
C3 O2 C6 111.25(10) . . ?
C9 O3 C10 111.40(11) . . ?
C9 O4 C12 111.75(12) . . ?
C13 N1 C16 125.04(8) . . ?
C13 N1 C14 114.09(8) . . ?
C16 N1 C14 120.88(8) . . ?
C13 N2 C28 123.69(9) . . ?
C13 N2 C15 113.13(9) . . ?
C28 N2 C15 120.33(9) . . ?
C2 C1 Fe1 107.32(8) . . ?
C2 C1 H1A 110.3 . . ?
Fe1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
Fe1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C3 C2 C1 110.73(10) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O2 C3 O1 110.59(10) . . ?
O2 C3 C2 110.56(9) . . ?
O1 C3 C2 107.80(9) . . ?
O2 C3 H3 109.3 . . ?
O1 C3 H3 109.3 . . ?
C2 C3 H3 109.3 . . ?
O1 C4 C5 109.35(10) . . ?
O1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 109.37(11) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
O2 C6 C5 109.95(11) . . ?
O2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 Fe1 112.90(8) . . ?
C8 C7 H7A 109.0 . . ?
Fe1 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
Fe1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 115.06(10) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
O3 C9 O4 110.71(10) . . ?
O3 C9 C8 108.69(10) . . ?
O4 C9 C8 109.36(10) . . ?
O3 C9 H9 109.4 . . ?
O4 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
O3 C10 C11 110.76(12) . . ?
O3 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 107.75(12) . . ?
C12 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O4 C12 C11 110.74(11) . . ?
O4 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 N2 107.12(8) . . ?
N1 C13 Fe1 124.41(7) . . ?
N2 C13 Fe1 126.67(7) . . ?
N1 C14 C15 102.12(8) . . ?
N1 C14 H14A 111.3 . . ?
C15 C14 H14A 111.3 . . ?
N1 C14 H14B 111.3 . . ?
C15 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N2 C15 C14 102.94(8) . . ?
N2 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
N2 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 C21 122.23(10) . . ?
C17 C16 N1 119.75(10) . . ?
C21 C16 N1 118.01(9) . . ?
C16 C17 C18 117.49(11) . . ?
C16 C17 C22 123.13(10) . . ?
C18 C17 C22 119.38(10) . . ?
C19 C18 C17 121.14(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.37(11) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.78(12) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 117.97(11) . . ?
C20 C21 C25 120.02(11) . . ?
C16 C21 C25 122.00(10) . . ?
C17 C22 C24 111.60(11) . . ?
C17 C22 C23 111.00(11) . . ?
C24 C22 C23 109.42(11) . . ?
C17 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 111.78(11) . . ?
C26 C25 C27 111.00(12) . . ?
C21 C25 C27 111.34(10) . . ?
C26 C25 H25 107.5 . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
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 . . ?
C29 C28 C33 121.65(10) . . ?
C29 C28 N2 118.92(9) . . ?
C33 C28 N2 119.34(10) . . ?
C30 C29 C28 118.11(10) . . ?
C30 C29 C34 119.06(11) . . ?
C28 C29 C34 122.72(10) . . ?
C31 C30 C29 120.98(12) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.02(11) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 121.63(11) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 117.59(11) . . ?
C32 C33 C37 120.11(10) . . ?
C28 C33 C37 122.18(10) . . ?
C29 C34 C36 109.81(10) . . ?
C29 C34 C35 112.73(10) . . ?
C36 C34 C35 110.41(11) . . ?
C29 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 113.49(11) . . ?
C33 C37 C39 109.52(12) . . ?
C38 C37 C39 108.39(11) . . ?
C33 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C39 C37 H37 108.4 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 C1 C2 C3 44.02(11) . . . . ?
C6 O2 C3 O1 62.79(13) . . . . ?
C6 O2 C3 C2 -177.89(10) . . . . ?
C4 O1 C3 O2 -62.77(12) . . . . ?
Fe1 O1 C3 O2 164.02(7) . . . . ?
C4 O1 C3 C2 176.26(10) . . . . ?
Fe1 O1 C3 C2 43.05(10) . . . . ?
C1 C2 C3 O2 178.19(9) . . . . ?
C1 C2 C3 O1 -60.82(12) . . . . ?
C3 O1 C4 C5 57.73(13) . . . . ?
Fe1 O1 C4 C5 -177.70(8) . . . . ?
O1 C4 C5 C6 -52.45(14) . . . . ?
C3 O2 C6 C5 -58.01(15) . . . . ?
C4 C5 C6 O2 52.85(16) . . . . ?
Fe1 C7 C8 C9 162.07(9) . . . . ?
C10 O3 C9 O4 -60.76(14) . . . . ?
C10 O3 C9 C8 179.11(11) . . . . ?
C12 O4 C9 O3 60.84(15) . . . . ?
C12 O4 C9 C8 -179.43(12) . . . . ?
C7 C8 C9 O3 -70.32(14) . . . . ?
C7 C8 C9 O4 168.72(11) . . . . ?
C9 O3 C10 C11 57.91(16) . . . . ?
O3 C10 C11 C12 -53.21(18) . . . . ?
C9 O4 C12 C11 -58.00(18) . . . . ?
C10 C11 C12 O4 53.06(19) . . . . ?
C16 N1 C13 N2 178.25(10) . . . . ?
C14 N1 C13 N2 -2.02(12) . . . . ?
C16 N1 C13 Fe1 -16.19(15) . . . . ?
C14 N1 C13 Fe1 163.54(8) . . . . ?
C28 N2 C13 N1 -164.29(9) . . . . ?
C15 N2 C13 N1 -3.45(13) . . . . ?
C28 N2 C13 Fe1 30.58(14) . . . . ?
C15 N2 C13 Fe1 -168.59(8) . . . . ?
C13 N1 C14 C15 6.21(13) . . . . ?
C16 N1 C14 C15 -174.05(10) . . . . ?
C13 N2 C15 C14 7.10(13) . . . . ?
C28 N2 C15 C14 168.65(10) . . . . ?
N1 C14 C15 N2 -7.33(12) . . . . ?
C13 N1 C16 C17 84.96(14) . . . . ?
C14 N1 C16 C17 -94.75(12) . . . . ?
C13 N1 C16 C21 -96.41(12) . . . . ?
C14 N1 C16 C21 83.87(13) . . . . ?
C21 C16 C17 C18 1.23(16) . . . . ?
N1 C16 C17 C18 179.79(10) . . . . ?
C21 C16 C17 C22 -179.69(10) . . . . ?
N1 C16 C17 C22 -1.12(16) . . . . ?
C16 C17 C18 C19 -0.39(18) . . . . ?
C22 C17 C18 C19 -179.51(12) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C19 C20 C21 C16 0.10(19) . . . . ?
C19 C20 C21 C25 179.46(12) . . . . ?
C17 C16 C21 C20 -1.09(16) . . . . ?
N1 C16 C21 C20 -179.68(10) . . . . ?
C17 C16 C21 C25 179.56(10) . . . . ?
N1 C16 C21 C25 0.97(15) . . . . ?
C16 C17 C22 C24 123.88(13) . . . . ?
C18 C17 C22 C24 -57.04(15) . . . . ?
C16 C17 C22 C23 -113.77(12) . . . . ?
C18 C17 C22 C23 65.31(15) . . . . ?
C20 C21 C25 C26 -61.86(16) . . . . ?
C16 C21 C25 C26 117.48(14) . . . . ?
C20 C21 C25 C27 62.92(16) . . . . ?
C16 C21 C25 C27 -117.74(13) . . . . ?
C13 N2 C28 C29 74.33(13) . . . . ?
C15 N2 C28 C29 -85.20(13) . . . . ?
C13 N2 C28 C33 -108.93(12) . . . . ?
C15 N2 C28 C33 91.54(13) . . . . ?
C33 C28 C29 C30 1.80(16) . . . . ?
N2 C28 C29 C30 178.46(10) . . . . ?
C33 C28 C29 C34 -174.30(10) . . . . ?
N2 C28 C29 C34 2.36(15) . . . . ?
C28 C29 C30 C31 -1.41(18) . . . . ?
C34 C29 C30 C31 174.84(12) . . . . ?
C29 C30 C31 C32 0.3(2) . . . . ?
C30 C31 C32 C33 0.5(2) . . . . ?
C31 C32 C33 C28 -0.09(18) . . . . ?
C31 C32 C33 C37 -176.16(12) . . . . ?
C29 C28 C33 C32 -1.06(16) . . . . ?
N2 C28 C33 C32 -177.71(10) . . . . ?
C29 C28 C33 C37 174.92(11) . . . . ?
N2 C28 C33 C37 -1.73(15) . . . . ?
C30 C29 C34 C36 -66.55(15) . . . . ?
C28 C29 C34 C36 109.52(13) . . . . ?
C30 C29 C34 C35 57.01(15) . . . . ?
C28 C29 C34 C35 -126.93(12) . . . . ?
C32 C33 C37 C38 -39.52(16) . . . . ?
C28 C33 C37 C38 144.60(11) . . . . ?
C32 C33 C37 C39 81.74(14) . . . . ?
C28 C33 C37 C39 -94.14(14) . . . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_neism35
_database_code_depnum_ccdc_archive 'CCDC 1552138'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_vrf_PLAT987_neism35             
; 
PROBLEM: _B The Flack x is >> 0 -  Do a BASF/TWIN Refinement 
RESPONSE: Although the Flack parameter determined by the Parsons' 
quotient method is 0.017(3), the traditional Flack parameter as 
determined by 11017 Friedel pairs is 0.001(7). 
;

_vrf_PLAT606_neism35             
; 
PROBLEM: _G VERY LARGE Solvent Accessible VOID(S) in Structure! 
RESPONSE: Reflection contributions from highly disordered solvent, 
which appeared to be a mixture of THF and pentane, were fixed and 
added to the calculated structure factors using the SQUEEZE routine 
from program Platon (Spek, 2015), which determined there to be 309 
electrons in 1234 \%A^3^ per unit cell associated with this solvent. 
Because the exact identity and amount of solvent were not determined, 
no solvent was included in the atom list or molecular formula. Thus 
all calculated quantities that derive from the molecular formula (i.e., 
F(000), density, molecular weight, etc.) are known to be incorrect. 
;

_vrf_PLAT869_neism35             
; 
PROBLEM: _G ALERTS Related to the use of SQUEEZE Suppressed! 
RESPONSE: See above response to alert PLAT606. 
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            neism35
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H46 Fe N2 O4'
_chemical_formula_sum            'C33 H46 Fe N2 O4'
_chemical_formula_weight         590.57


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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   11.2603(6)
_cell_length_b                   22.9235(12)
_cell_length_c                   16.1864(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.8779(11)
_cell_angle_gamma                90
_cell_volume                     4056.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    3961
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      35.17

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    0.401
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89669
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         38.797
_diffrn_reflns_theta_full        37.785
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             22458
_reflns_number_gt                18509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
Although the Flack parameter determined by the Parsons' quotient 
method is 0.017(3), the traditional Flack parameter as determined 
by 11017 Friedel pairs is 0.001(7). 
  
Reflection contributions from highly disordered solvent, which 
appeared to be a mixture of THF and pentane, were fixed and 
added to the calculated structure factors using the SQUEEZE routine 
from program Platon (Spek, 2015), which determined there to be 309 
electrons in 1234 Å³ per unit cell associated with this solvent. 
Because the exact identity and amount of solvent were not determined, 
no solvent was included in the atom list or molecular formula. Thus 
all calculated quantities that derive from the molecular formula (i.e., 
F(000), density, molecular weight, etc.) are known to be incorrect. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 7862 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.017(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         22458
_refine_ls_number_parameters     367
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.003
_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 0.54916(2) 0.60360(2) 0.45808(2) 0.01707(4) Uani 1 1 d . . . . .
O1 O 0.48307(8) 0.50105(4) 0.45544(6) 0.01916(16) Uani 1 1 d . . . . .
O2 O 0.53043(9) 0.41276(4) 0.39898(7) 0.02415(18) Uani 1 1 d . . . . .
O3 O 0.58518(8) 0.69878(4) 0.40073(6) 0.02077(16) Uani 1 1 d . . . . .
O4 O 0.46888(11) 0.76975(5) 0.31619(8) 0.0344(2) Uani 1 1 d . . . . .
N1 N 0.57310(9) 0.60677(5) 0.65546(7) 0.01795(17) Uani 1 1 d . . . . .
N2 N 0.72053(9) 0.65507(5) 0.62756(6) 0.01885(18) Uani 1 1 d . . . . .
C1 C 0.66252(12) 0.56225(6) 0.39021(9) 0.0222(2) Uani 1 1 d . . . . .
H1A H 0.634165 0.571936 0.329029 0.027 Uiso 1 1 calc R U . . .
H1B H 0.747206 0.576941 0.410452 0.027 Uiso 1 1 calc R U . . .
C2 C 0.66163(12) 0.49568(6) 0.40147(9) 0.0239(2) Uani 1 1 d . . . . .
H2A H 0.698522 0.476744 0.358634 0.029 Uiso 1 1 calc R U . . .
H2B H 0.711059 0.485085 0.458723 0.029 Uiso 1 1 calc R U . . .
C3 C 0.53217(12) 0.47439(5) 0.39106(8) 0.0199(2) Uani 1 1 d . . . . .
H3 H 0.482074 0.486016 0.333703 0.024 Uiso 1 1 calc R U . . .
C4 C 0.35615(12) 0.48609(6) 0.44384(9) 0.0233(2) Uani 1 1 d . . . . .
H4A H 0.308850 0.500446 0.387914 0.028 Uiso 1 1 calc R U . . .
H4B H 0.322965 0.504656 0.488779 0.028 Uiso 1 1 calc R U . . .
C5 C 0.34445(13) 0.42010(6) 0.44831(9) 0.0264(3) Uani 1 1 d . . . . .
H5A H 0.382930 0.406334 0.506552 0.032 Uiso 1 1 calc R U . . .
H5B H 0.256968 0.408950 0.434786 0.032 Uiso 1 1 calc R U . . .
C6 C 0.40699(14) 0.39198(6) 0.38503(9) 0.0260(3) Uani 1 1 d . . . . .
H6A H 0.407135 0.349057 0.391747 0.031 Uiso 1 1 calc R U . . .
H6B H 0.361474 0.401527 0.326318 0.031 Uiso 1 1 calc R U . . .
C7 C 0.36941(11) 0.63318(6) 0.40711(9) 0.0230(2) Uani 1 1 d . . . . .
H7A H 0.332260 0.610688 0.355120 0.028 Uiso 1 1 calc R U . . .
H7B H 0.319389 0.626842 0.448954 0.028 Uiso 1 1 calc R U . . .
C8 C 0.37026(12) 0.69820(7) 0.38535(10) 0.0277(3) Uani 1 1 d . . . . .
H8A H 0.290770 0.709193 0.347254 0.033 Uiso 1 1 calc R U . . .
H8B H 0.381855 0.721622 0.438078 0.033 Uiso 1 1 calc R U . . .
C9 C 0.47260(12) 0.71108(6) 0.34196(9) 0.0235(2) Uani 1 1 d . . . . .
H9 H 0.463821 0.685280 0.291032 0.028 Uiso 1 1 calc R U . . .
C10 C 0.68561(12) 0.70581(6) 0.36095(9) 0.0233(2) Uani 1 1 d . . . . .
H10A H 0.676515 0.678316 0.312669 0.028 Uiso 1 1 calc R U . . .
H10B H 0.763614 0.697024 0.402440 0.028 Uiso 1 1 calc R U . . .
C11 C 0.68756(14) 0.76797(7) 0.32925(10) 0.0277(3) Uani 1 1 d . . . . .
H11A H 0.706384 0.795225 0.378100 0.033 Uiso 1 1 calc R U . . .
H11B H 0.751666 0.772173 0.297161 0.033 Uiso 1 1 calc R U . . .
C12 C 0.56343(16) 0.78227(8) 0.27210(11) 0.0356(3) Uani 1 1 d . . . . .
H12A H 0.560387 0.824027 0.256106 0.043 Uiso 1 1 calc R U . . .
H12B H 0.549836 0.758756 0.219356 0.043 Uiso 1 1 calc R U . . .
C13 C 0.62199(10) 0.62155(5) 0.58908(7) 0.01695(18) Uani 1 1 d . . . . .
C14 C 0.63786(12) 0.63055(6) 0.73246(8) 0.0216(2) Uani 1 1 d . . . . .
H14 H 0.619742 0.626286 0.786520 0.026 Uiso 1 1 calc R U . . .
C15 C 0.73103(12) 0.66070(6) 0.71471(8) 0.0231(2) Uani 1 1 d . . . . .
H15 H 0.792239 0.681770 0.754003 0.028 Uiso 1 1 calc R U . . .
C16 C 0.47386(11) 0.56660(6) 0.65225(7) 0.01809(19) Uani 1 1 d . . . . .
C17 C 0.49995(11) 0.50677(6) 0.65855(8) 0.0205(2) Uani 1 1 d . . . . .
C18 C 0.40464(13) 0.46886(6) 0.66376(9) 0.0254(2) Uani 1 1 d . . . . .
H18 H 0.420122 0.428103 0.668401 0.030 Uiso 1 1 calc R U . . .
C19 C 0.28768(13) 0.48928(7) 0.66232(9) 0.0278(3) Uani 1 1 d . . . . .
C20 C 0.26521(12) 0.54902(7) 0.65405(9) 0.0264(3) Uani 1 1 d . . . . .
H20 H 0.185044 0.563079 0.651464 0.032 Uiso 1 1 calc R U . . .
C21 C 0.35734(11) 0.58877(6) 0.64946(8) 0.0214(2) Uani 1 1 d . . . . .
C22 C 0.62527(13) 0.48381(6) 0.65933(9) 0.0259(2) Uani 1 1 d . . . . .
H22A H 0.686029 0.503205 0.704499 0.039 Uiso 1 1 calc R U . . .
H22B H 0.643827 0.491585 0.604227 0.039 Uiso 1 1 calc R U . . .
H22C H 0.627645 0.441664 0.669771 0.039 Uiso 1 1 calc R U . . .
C23 C 0.18816(17) 0.44723(10) 0.67086(14) 0.0457(4) Uani 1 1 d . . . . .
H23A H 0.199313 0.410187 0.643460 0.069 Uiso 1 1 calc R U . . .
H23B H 0.108172 0.463763 0.643390 0.069 Uiso 1 1 calc R U . . .
H23C H 0.192375 0.440453 0.731273 0.069 Uiso 1 1 calc R U . . .
C24 C 0.33390(13) 0.65332(7) 0.64323(10) 0.0278(3) Uani 1 1 d . . . . .
H24A H 0.388364 0.672983 0.691519 0.042 Uiso 1 1 calc R U . . .
H24B H 0.248612 0.661013 0.644126 0.042 Uiso 1 1 calc R U . . .
H24C H 0.349440 0.668065 0.589969 0.042 Uiso 1 1 calc R U . . .
C25 C 0.81137(11) 0.67797(6) 0.58723(8) 0.0195(2) Uani 1 1 d . . . . .
C26 C 0.81518(12) 0.73827(6) 0.57275(9) 0.0234(2) Uani 1 1 d . . . . .
C27 C 0.91006(14) 0.75949(7) 0.53917(10) 0.0289(3) Uani 1 1 d . . . . .
H27 H 0.914928 0.800239 0.529818 0.035 Uiso 1 1 calc R U . . .
C28 C 0.99749(13) 0.72301(7) 0.51902(10) 0.0305(3) Uani 1 1 d . . . . .
C29 C 0.98989(12) 0.66378(7) 0.53386(9) 0.0276(3) Uani 1 1 d . . . . .
H29 H 1.048598 0.638409 0.519550 0.033 Uiso 1 1 calc R U . . .
C30 C 0.89875(11) 0.64000(6) 0.56918(8) 0.0214(2) Uani 1 1 d . . . . .
C31 C 0.71935(16) 0.77836(7) 0.59170(12) 0.0339(3) Uani 1 1 d . . . . .
H31A H 0.729214 0.817385 0.569543 0.051 Uiso 1 1 calc R U . . .
H31B H 0.728496 0.780512 0.653376 0.051 Uiso 1 1 calc R U . . .
H31C H 0.637890 0.763301 0.564524 0.051 Uiso 1 1 calc R U . . .
C32 C 1.09983(18) 0.74760(10) 0.48250(16) 0.0511(5) Uani 1 1 d . . . . .
H32A H 1.081855 0.788362 0.465894 0.077 Uiso 1 1 calc R U . . .
H32B H 1.106032 0.724784 0.432497 0.077 Uiso 1 1 calc R U . . .
H32C H 1.177435 0.745453 0.525607 0.077 Uiso 1 1 calc R U . . .
C33 C 0.89664(12) 0.57603(6) 0.58849(10) 0.0268(3) Uani 1 1 d . . . . .
H33A H 0.967114 0.556952 0.574353 0.040 Uiso 1 1 calc R U . . .
H33B H 0.820928 0.558758 0.554584 0.040 Uiso 1 1 calc R U . . .
H33C H 0.900510 0.570614 0.649131 0.040 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 C1 2.0994(13) . ?
Fe1 C7 2.1062(12) . ?
Fe1 C13 2.1222(12) . ?
Fe1 O3 2.4428(9) . ?
Fe1 O1 2.4632(9) . ?
O1 C3 1.4288(15) . ?
O1 C4 1.4376(15) . ?
O2 C3 1.4190(16) . ?
O2 C6 1.4350(18) . ?
O3 C9 1.4187(15) . ?
O3 C10 1.4384(16) . ?
O4 C9 1.4058(17) . ?
O4 C12 1.446(2) . ?
N1 C13 1.3625(16) . ?
N1 C14 1.3951(16) . ?
N1 C16 1.4393(16) . ?
N2 C13 1.3704(15) . ?
N2 C15 1.3930(16) . ?
N2 C25 1.4383(16) . ?
C1 C2 1.5372(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.5080(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 1.0000 . ?
C4 C5 1.522(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.532(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.515(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C10 C11 1.516(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.3437(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.3976(18) . ?
C16 C17 1.4013(18) . ?
C17 C18 1.3991(19) . ?
C17 C22 1.5033(19) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C23 1.509(2) . ?
C20 C21 1.3961(19) . ?
C20 H20 0.9500 . ?
C21 C24 1.502(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3961(19) . ?
C25 C26 1.4042(18) . ?
C26 C27 1.397(2) . ?
C26 C31 1.504(2) . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 C32 1.524(2) . ?
C29 C30 1.3995(19) . ?
C29 H29 0.9500 . ?
C30 C33 1.501(2) . ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C7 126.02(5) . . ?
C1 Fe1 C13 118.21(5) . . ?
C7 Fe1 C13 115.70(5) . . ?
C1 Fe1 O3 91.56(4) . . ?
C7 Fe1 O3 78.18(4) . . ?
C13 Fe1 O3 98.45(4) . . ?
C1 Fe1 O1 77.24(4) . . ?
C7 Fe1 O1 92.43(4) . . ?
C13 Fe1 O1 104.19(4) . . ?
O3 Fe1 O1 157.35(3) . . ?
C3 O1 C4 110.44(10) . . ?
C3 O1 Fe1 104.64(7) . . ?
C4 O1 Fe1 121.11(7) . . ?
C3 O2 C6 110.49(10) . . ?
C9 O3 C10 110.46(10) . . ?
C9 O3 Fe1 103.25(7) . . ?
C10 O3 Fe1 119.36(8) . . ?
C9 O4 C12 111.31(12) . . ?
C13 N1 C14 112.58(10) . . ?
C13 N1 C16 126.00(10) . . ?
C14 N1 C16 121.14(10) . . ?
C13 N2 C15 112.03(10) . . ?
C13 N2 C25 125.79(10) . . ?
C15 N2 C25 121.93(10) . . ?
C2 C1 Fe1 111.35(8) . . ?
C2 C1 H1A 109.4 . . ?
Fe1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
Fe1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 109.99(11) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 O1 110.11(10) . . ?
O2 C3 C2 110.25(11) . . ?
O1 C3 C2 108.23(10) . . ?
O2 C3 H3 109.4 . . ?
O1 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
O1 C4 C5 109.00(11) . . ?
O1 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C6 C5 C4 109.29(11) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O2 C6 C5 109.96(11) . . ?
O2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 Fe1 110.17(8) . . ?
C8 C7 H7A 109.6 . . ?
Fe1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
Fe1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 110.08(11) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
O4 C9 O3 110.32(11) . . ?
O4 C9 C8 110.60(12) . . ?
O3 C9 C8 107.88(11) . . ?
O4 C9 H9 109.3 . . ?
O3 C9 H9 109.3 . . ?
C8 C9 H9 109.3 . . ?
O3 C10 C11 109.48(11) . . ?
O3 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
O3 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 108.89(12) . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O4 C12 C11 109.65(12) . . ?
O4 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O4 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 N2 102.55(10) . . ?
N1 C13 Fe1 127.40(8) . . ?
N2 C13 Fe1 129.76(9) . . ?
C15 C14 N1 106.12(11) . . ?
C15 C14 H14 126.9 . . ?
N1 C14 H14 126.9 . . ?
C14 C15 N2 106.73(11) . . ?
C14 C15 H15 126.6 . . ?
N2 C15 H15 126.6 . . ?
C21 C16 C17 122.49(11) . . ?
C21 C16 N1 118.89(11) . . ?
C17 C16 N1 118.44(11) . . ?
C18 C17 C16 117.51(12) . . ?
C18 C17 C22 120.93(13) . . ?
C16 C17 C22 121.55(12) . . ?
C19 C18 C17 121.75(13) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 118.77(12) . . ?
C18 C19 C23 120.25(16) . . ?
C20 C19 C23 120.98(15) . . ?
C19 C20 C21 121.78(13) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 117.69(13) . . ?
C20 C21 C24 121.72(12) . . ?
C16 C21 C24 120.58(12) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.83(12) . . ?
C30 C25 N2 118.76(11) . . ?
C26 C25 N2 119.25(12) . . ?
C27 C26 C25 117.68(13) . . ?
C27 C26 C31 121.30(13) . . ?
C25 C26 C31 121.01(12) . . ?
C28 C27 C26 122.21(14) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 118.21(13) . . ?
C29 C28 C32 120.92(16) . . ?
C27 C28 C32 120.87(16) . . ?
C28 C29 C30 122.32(14) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C25 C30 C29 117.73(12) . . ?
C25 C30 C33 121.23(12) . . ?
C29 C30 C33 121.03(13) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 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 . . ?

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 C1 C2 C3 45.59(13) . . . . ?
C6 O2 C3 O1 63.44(13) . . . . ?
C6 O2 C3 C2 -177.21(11) . . . . ?
C4 O1 C3 O2 -64.38(13) . . . . ?
Fe1 O1 C3 O2 163.77(8) . . . . ?
C4 O1 C3 C2 175.05(10) . . . . ?
Fe1 O1 C3 C2 43.19(11) . . . . ?
C1 C2 C3 O2 178.34(11) . . . . ?
C1 C2 C3 O1 -61.18(14) . . . . ?
C3 O1 C4 C5 59.39(13) . . . . ?
Fe1 O1 C4 C5 -177.94(8) . . . . ?
O1 C4 C5 C6 -53.92(15) . . . . ?
C3 O2 C6 C5 -58.32(14) . . . . ?
C4 C5 C6 O2 53.57(15) . . . . ?
Fe1 C7 C8 C9 43.42(14) . . . . ?
C12 O4 C9 O3 62.67(16) . . . . ?
C12 O4 C9 C8 -178.05(12) . . . . ?
C10 O3 C9 O4 -63.59(14) . . . . ?
Fe1 O3 C9 O4 167.70(9) . . . . ?
C10 O3 C9 C8 175.49(11) . . . . ?
Fe1 O3 C9 C8 46.78(11) . . . . ?
C7 C8 C9 O4 175.77(11) . . . . ?
C7 C8 C9 O3 -63.49(15) . . . . ?
C9 O3 C10 C11 59.59(14) . . . . ?
Fe1 O3 C10 C11 178.97(8) . . . . ?
O3 C10 C11 C12 -54.38(16) . . . . ?
C9 O4 C12 C11 -57.77(18) . . . . ?
C10 C11 C12 O4 53.13(18) . . . . ?
C14 N1 C13 N2 0.51(13) . . . . ?
C16 N1 C13 N2 -173.36(11) . . . . ?
C14 N1 C13 Fe1 -173.70(9) . . . . ?
C16 N1 C13 Fe1 12.42(18) . . . . ?
C15 N2 C13 N1 -0.20(14) . . . . ?
C25 N2 C13 N1 174.14(11) . . . . ?
C15 N2 C13 Fe1 173.82(9) . . . . ?
C25 N2 C13 Fe1 -11.84(18) . . . . ?
C13 N1 C14 C15 -0.65(15) . . . . ?
C16 N1 C14 C15 173.56(12) . . . . ?
N1 C14 C15 N2 0.48(15) . . . . ?
C13 N2 C15 C14 -0.18(16) . . . . ?
C25 N2 C15 C14 -174.77(12) . . . . ?
C13 N1 C16 C21 -102.55(14) . . . . ?
C14 N1 C16 C21 84.06(15) . . . . ?
C13 N1 C16 C17 82.21(15) . . . . ?
C14 N1 C16 C17 -91.18(14) . . . . ?
C21 C16 C17 C18 -1.23(18) . . . . ?
N1 C16 C17 C18 173.84(11) . . . . ?
C21 C16 C17 C22 178.50(12) . . . . ?
N1 C16 C17 C22 -6.44(17) . . . . ?
C16 C17 C18 C19 0.35(19) . . . . ?
C22 C17 C18 C19 -179.38(13) . . . . ?
C17 C18 C19 C20 1.1(2) . . . . ?
C17 C18 C19 C23 -178.07(15) . . . . ?
C18 C19 C20 C21 -1.7(2) . . . . ?
C23 C19 C20 C21 177.43(15) . . . . ?
C19 C20 C21 C16 0.9(2) . . . . ?
C19 C20 C21 C24 -178.10(13) . . . . ?
C17 C16 C21 C20 0.64(18) . . . . ?
N1 C16 C21 C20 -174.41(11) . . . . ?
C17 C16 C21 C24 179.62(12) . . . . ?
N1 C16 C21 C24 4.58(18) . . . . ?
C13 N2 C25 C30 -74.36(16) . . . . ?
C15 N2 C25 C30 99.45(15) . . . . ?
C13 N2 C25 C26 110.18(14) . . . . ?
C15 N2 C25 C26 -76.01(16) . . . . ?
C30 C25 C26 C27 0.10(19) . . . . ?
N2 C25 C26 C27 175.42(12) . . . . ?
C30 C25 C26 C31 179.30(13) . . . . ?
N2 C25 C26 C31 -5.38(19) . . . . ?
C25 C26 C27 C28 1.0(2) . . . . ?
C31 C26 C27 C28 -178.17(15) . . . . ?
C26 C27 C28 C29 -0.7(2) . . . . ?
C26 C27 C28 C32 -179.99(16) . . . . ?
C27 C28 C29 C30 -0.9(2) . . . . ?
C32 C28 C29 C30 178.47(16) . . . . ?
C26 C25 C30 C29 -1.51(18) . . . . ?
N2 C25 C30 C29 -176.85(11) . . . . ?
C26 C25 C30 C33 177.34(12) . . . . ?
N2 C25 C30 C33 2.00(18) . . . . ?
C28 C29 C30 C25 1.9(2) . . . . ?
C28 C29 C30 C33 -176.94(13) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.045



