# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_ewor658_P21n
_database_code_depnum_ccdc_archive 'CCDC 1436729'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_ewor658_P21n        
;
PROBLEM: D-H Without Acceptor        O4     -   H4A    ..     Please Check
RESPONSE: Solvent hydrogen bonds were not studied!
;

# Added during the CSD deposition process: Thursday 12th of November 2015 03:08:20 PM
# end Validation Reply Form

_audit_creation_date             2015-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            '[Fe(p-hydrocoumaric hydroxamate)3]'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H30 Fe N3 O9, 2(H2 O)'
_chemical_formula_sum            'C27 H34 Fe N3 O11'
_chemical_formula_weight         632.42
_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 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.9200(7)
_cell_length_b                   11.6967(5)
_cell_length_c                   15.9254(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.5149(15)
_cell_angle_gamma                90
_cell_volume                     2870.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.055
_cell_measurement_theta_min      2.643
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0913 before and 0.0511 after correction. 
The Ratio of minimum to maximum transmission is 0.9361. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5034
_reflns_number_total             5251
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.182
_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)+(0.0327P)²+5.2426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5D-H5DA = O5D-H5DB = O5B-H5BB = O5B-H5BA
 0.87 with sigma of 0.01
 H5DB-H5DA = H5BA-H5BB
 1.42 with sigma of 0.01
 O3D-H3D = O3B-H3B
 0.84 with sigma of 0.02
 C7D-C7B ∼ O3D-O3B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C4B) = Uanis(C4D) = Uanis(C9D) = Uanis(C9B) = Uanis(C8B) = Uanis(C8D) =
Uanis(C7B) = Uanis(C7D) = Uanis(C6D) = Uanis(C6B) = Uanis(C5B) = Uanis(C5D)
Uanis(O3D) = Uanis(O3B)
4. Others
 Fixed Sof: H3BC(0.5) H3BD(0.5) H3BA(0.5) H3BB(0.5) O3D(0.5) H3D(0.5) C4D(0.5)
 C5D(0.5) H5D(0.5) C6D(0.5) H6D(0.5) C7D(0.5) C8D(0.5) H8D(0.5) C9D(0.5)
 H9D(0.5) O3B(0.5) H3B(0.5) C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5)
 C7B(0.5) C8B(0.5) H8B(0.5) C9B(0.5) H9B(0.5) O5D(0.5) H5DA(0.5) H5DB(0.5)
 O5B(0.5) H5BA(0.5) H5BB(0.5)
5.a Free rotating group:
 O4(H4A,H4B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C2B(H2BA,H2BB), C3B(H3BC,H3BD), C3B(H3BA,
 H3BB), C2C(H2CA,H2CB), C3C(H3CA,H3CB)
5.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A), N1B(H1B), N1C(H1C),
 C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C), C5D(H5D), C6D(H6D), C8D(H8D), C9D(H9D),
  C5B(H5B), C6B(H6B), C8B(H8B), C9B(H9B)
5.d Idealised tetrahedral OH refined as rotating group:
 O3A(H3A), O3C(H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.81538(2) 0.01629(3) 0.37582(2) 0.01753(11) Uani 1 1 d . . . . .
O1A O 0.72789(12) -0.09795(16) 0.31517(12) 0.0252(4) Uani 1 1 d . . . . .
O2A O 0.73538(12) 0.01161(16) 0.45589(11) 0.0230(4) Uani 1 1 d . . . . .
O3A O 0.40948(12) -0.11800(18) 0.78202(12) 0.0285(4) Uani 1 1 d . . . . .
H3A H 0.3585 -0.1373 0.7573 0.043 Uiso 1 1 calc GR . . . .
N1A N 0.66389(14) -0.11212(19) 0.35870(15) 0.0247(5) Uani 1 1 d . . . . .
H1A H 0.6198 -0.1583 0.3387 0.030 Uiso 1 1 calc R . . . .
C1A C 0.67063(17) -0.0551(2) 0.43042(17) 0.0224(5) Uani 1 1 d . . . . .
C2A C 0.60402(18) -0.0703(2) 0.48125(18) 0.0272(6) Uani 1 1 d . . . . .
H2AA H 0.5489 -0.0961 0.4417 0.033 Uiso 1 1 calc R . . . .
H2AB H 0.5932 0.0043 0.5059 0.033 Uiso 1 1 calc R . . . .
C3A C 0.63242(18) -0.1577(2) 0.55532(17) 0.0248(6) Uani 1 1 d . . . . .
H3AA H 0.6311 -0.2355 0.5306 0.030 Uiso 1 1 calc R . . . .
H3AB H 0.6928 -0.1412 0.5879 0.030 Uiso 1 1 calc R . . . .
C4A C 0.57383(17) -0.1534(2) 0.61639(17) 0.0219(5) Uani 1 1 d . . . . .
C5A C 0.59938(17) -0.0962(2) 0.69548(17) 0.0244(6) Uani 1 1 d . . . . .
H5A H 0.6561 -0.0647 0.7128 0.029 Uiso 1 1 calc R . . . .
C6A C 0.54389(18) -0.0843(2) 0.74910(17) 0.0248(6) Uani 1 1 d . . . . .
H6A H 0.5626 -0.0440 0.8023 0.030 Uiso 1 1 calc R . . . .
C7A C 0.46106(17) -0.1308(2) 0.72585(16) 0.0218(5) Uani 1 1 d . . . . .
C8A C 0.43490(17) -0.1906(2) 0.64782(16) 0.0223(5) Uani 1 1 d . . . . .
H8A H 0.3788 -0.2240 0.6314 0.027 Uiso 1 1 calc R . . . .
C9A C 0.49095(17) -0.2010(2) 0.59434(17) 0.0225(5) Uani 1 1 d . . . . .
H9A H 0.4724 -0.2416 0.5413 0.027 Uiso 1 1 calc R . . . .
O1B O 0.76210(12) 0.13865(15) 0.29309(11) 0.0221(4) Uani 1 1 d . . . . .
O2B O 0.88233(11) 0.15889(15) 0.43352(11) 0.0211(4) Uani 1 1 d . . . . .
N1B N 0.80516(14) 0.24073(19) 0.31275(15) 0.0248(5) Uani 1 1 d . . . . .
H1B H 0.7918 0.3001 0.2780 0.030 Uiso 1 1 calc R . . . .
C1B C 0.86654(16) 0.2471(2) 0.38447(17) 0.0213(5) Uani 1 1 d . . . . .
C2B C 0.91650(18) 0.3555(2) 0.4087(2) 0.0299(6) Uani 1 1 d . . . . .
H2BA H 0.9003 0.4108 0.3602 0.036 Uiso 1 1 calc R . . . .
H2BB H 0.9794 0.3396 0.4194 0.036 Uiso 1 1 calc R . . . .
C3B C 0.89737(19) 0.4074(3) 0.4905(2) 0.0328(7) Uani 1 1 d . . . . .
H3BC H 0.9335 0.4765 0.5075 0.039 Uiso 0.5 1 calc R . P A -1
H3BD H 0.9135 0.3516 0.5387 0.039 Uiso 0.5 1 calc R . P A -1
H3BA H 0.9131 0.3512 0.5384 0.039 Uiso 0.5 1 calc R . P B -2
H3BB H 0.9343 0.4758 0.5078 0.039 Uiso 0.5 1 calc R . P B -2
O1C O 0.89798(12) -0.07786(15) 0.46338(11) 0.0231(4) Uani 1 1 d . . . . .
O2C O 0.90400(14) -0.0237(2) 0.30850(12) 0.0369(5) Uani 1 1 d . . . . .
O3C O 1.38162(15) -0.2256(2) 0.20110(16) 0.0467(6) Uani 1 1 d . . . . .
H3C H 1.3700 -0.2196 0.1468 0.070 Uiso 1 1 calc GR . . . .
N1C N 0.96758(14) -0.10821(19) 0.43308(14) 0.0247(5) Uani 1 1 d . . . . .
H1C H 1.0112 -0.1461 0.4663 0.030 Uiso 1 1 calc R . . . .
C1C C 0.96846(18) -0.0804(2) 0.35435(17) 0.0282(6) Uani 1 1 d . . . . .
C2C C 1.0436(2) -0.1161(3) 0.3211(2) 0.0349(7) Uani 1 1 d . . . . .
H2CA H 1.0224 -0.1367 0.2591 0.042 Uiso 1 1 calc R . . . .
H2CB H 1.0696 -0.1855 0.3527 0.042 Uiso 1 1 calc R . . . .
C3C C 1.1132(2) -0.0264(3) 0.3297(2) 0.0439(8) Uani 1 1 d . . . . .
H3CA H 1.1347 -0.0040 0.3912 0.053 Uiso 1 1 calc R . . . .
H3CB H 1.0890 0.0423 0.2959 0.053 Uiso 1 1 calc R . . . .
C4C C 1.1870(2) -0.0740(3) 0.29633(19) 0.0339(7) Uani 1 1 d . . . . .
C5C C 1.18410(19) -0.0709(3) 0.20862(19) 0.0304(6) Uani 1 1 d . . . . .
H5C H 1.1369 -0.0336 0.1699 0.036 Uiso 1 1 calc R . . . .
C6C C 1.24837(17) -0.1210(2) 0.17605(17) 0.0250(6) Uani 1 1 d . . . . .
H6C H 1.2450 -0.1172 0.1157 0.030 Uiso 1 1 calc R . . . .
C7C C 1.31724(19) -0.1763(2) 0.23102(19) 0.0295(6) Uani 1 1 d . . . . .
C8C C 1.3212(2) -0.1803(3) 0.3194(2) 0.0419(8) Uani 1 1 d . . . . .
H8C H 1.3683 -0.2178 0.3581 0.050 Uiso 1 1 calc R . . . .
C9C C 1.2569(2) -0.1300(3) 0.3510(2) 0.0409(8) Uani 1 1 d . . . . .
H9C H 1.2605 -0.1336 0.4114 0.049 Uiso 1 1 calc R . . . .
O3D O 0.5354(9) 0.5236(12) 0.4370(14) 0.0382(11) Uani 0.5 1 d D . P C -2
H3D H 0.521(5) 0.510(8) 0.483(3) 0.057 Uiso 0.5 1 d DR . P D -2
C4D C 0.8078(8) 0.4394(17) 0.4786(12) 0.0256(4) Uani 0.5 1 d . . P C -2
C5D C 0.7556(8) 0.3902(11) 0.5246(9) 0.0256(4) Uani 0.5 1 d . . P C -2
H5D H 0.7812 0.3323 0.5647 0.031 Uiso 0.5 1 calc R . P C -2
C6D C 0.6691(6) 0.4157(6) 0.5190(5) 0.0256(4) Uani 0.5 1 d . . P C -2
H6D H 0.6405 0.3827 0.5588 0.031 Uiso 0.5 1 calc R . P C -2
C7D C 0.6249(4) 0.4895(5) 0.4550(4) 0.0256(4) Uani 0.5 1 d D . P C -2
C8D C 0.6678(4) 0.5321(5) 0.3943(4) 0.0256(4) Uani 0.5 1 d . . P C -2
H8D H 0.6378 0.5780 0.3470 0.031 Uiso 0.5 1 calc R . P C -2
C9D C 0.7548(4) 0.5056(5) 0.4048(4) 0.0256(4) Uani 0.5 1 d . . P C -2
H9D H 0.7823 0.5316 0.3618 0.031 Uiso 0.5 1 calc R . P C -2
O3B O 0.5537(9) 0.5507(12) 0.4358(14) 0.0382(11) Uani 0.5 1 d D . P C -1
H3B H 0.546(5) 0.599(6) 0.396(4) 0.057 Uiso 0.5 1 d DR . P E -1
C4B C 0.7993(8) 0.4402(17) 0.4763(12) 0.0256(4) Uani 0.5 1 d . . P C -1
C5B C 0.7483(8) 0.3994(11) 0.5295(9) 0.0256(4) Uani 0.5 1 d . . P C -1
H5B H 0.7709 0.3498 0.5770 0.031 Uiso 0.5 1 calc R . P C -1
C6B C 0.6621(6) 0.4359(6) 0.5087(5) 0.0256(4) Uani 0.5 1 d . . P C -1
H6B H 0.6220 0.4045 0.5376 0.031 Uiso 0.5 1 calc R . P C -1
C7B C 0.6357(4) 0.5190(5) 0.4450(4) 0.0256(4) Uani 0.5 1 d D . P C -1
C8B C 0.6942(4) 0.5653(5) 0.4040(4) 0.0256(4) Uani 0.5 1 d . . P C -1
H8B H 0.6758 0.6251 0.3632 0.031 Uiso 0.5 1 calc R . P C -1
C9B C 0.7774(4) 0.5281(5) 0.4203(4) 0.0256(4) Uani 0.5 1 d . . P C -1
H9B H 0.8182 0.5623 0.3935 0.031 Uiso 0.5 1 calc R . P C -1
O5D O 0.5273(3) 0.7355(5) 0.3296(5) 0.0610(17) Uani 0.5 1 d D . P F -2
H5DA H 0.499(7) 0.731(10) 0.275(2) 0.091 Uiso 0.5 1 d DR . P G -2
H5DB H 0.511(6) 0.680(6) 0.358(6) 0.091 Uiso 0.5 1 d DR . P H -2
O5B O 0.5380(3) 0.6902(5) 0.2839(3) 0.0478(15) Uani 0.5 1 d D . P I -1
H5BA H 0.490(4) 0.723(8) 0.257(4) 0.072 Uiso 0.5 1 d DR . P J -1
H5BB H 0.562(5) 0.661(7) 0.246(4) 0.072 Uiso 0.5 1 d DR . P K -1
O4 O 0.14517(17) 0.2691(2) 0.46785(16) 0.0467(6) Uani 1 1 d . . . . .
H4A H 0.1731 0.3165 0.5069 0.070 Uiso 1 1 d G . . . .
H4B H 0.1335 0.2070 0.4928 0.070 Uiso 1 1 d G . . . .


_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 O1A 1.9960(18) . ?
Fe1 O2A 2.0163(18) . ?
Fe1 O1B 1.9858(17) . ?
Fe1 O2B 2.0668(18) . ?
Fe1 O1C 1.9919(17) . ?
Fe1 O2C 2.029(2) . ?
O1A N1A 1.378(3) . ?
O2A C1A 1.276(3) . ?
O3A C7A 1.366(3) . ?
N1A C1A 1.304(3) . ?
C1A C2A 1.497(4) . ?
C2A C3A 1.541(4) . ?
C3A C4A 1.508(4) . ?
C4A C5A 1.394(4) . ?
C4A C9A 1.393(4) . ?
C5A C6A 1.381(4) . ?
C6A C7A 1.388(4) . ?
C7A C8A 1.395(4) . ?
C8A C9A 1.385(4) . ?
O1B N1B 1.373(3) . ?
O2B C1B 1.280(3) . ?
N1B C1B 1.306(3) . ?
C1B C2B 1.495(4) . ?
C2B C3B 1.536(4) . ?
C3B C4D 1.441(14) . ?
C3B C4B 1.568(13) . ?
O1C N1C 1.362(3) . ?
O2C C1C 1.285(3) . ?
O3C C7C 1.362(4) . ?
N1C C1C 1.299(4) . ?
C1C C2C 1.485(4) . ?
C2C C3C 1.506(4) . ?
C3C C4C 1.512(5) . ?
C4C C5C 1.386(4) . ?
C4C C9C 1.393(5) . ?
C5C C6C 1.387(4) . ?
C6C C7C 1.381(4) . ?
C7C C8C 1.394(4) . ?
C8C C9C 1.379(5) . ?
O3D C7D 1.436(19) . ?
C4D C5D 1.36(2) . ?
C4D C9D 1.481(19) . ?
C5D C6D 1.390(14) . ?
C6D C7D 1.386(9) . ?
C7D C8D 1.408(9) . ?
C8D C9D 1.389(9) . ?
O3B C7B 1.330(19) . ?
C4B C5B 1.40(2) . ?
C4B C9B 1.35(2) . ?
C5B C6B 1.395(14) . ?
C6B C7B 1.391(8) . ?
C7B C8B 1.375(9) . ?
C8B C9B 1.356(9) . ?

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
O1A Fe1 O2A 79.22(8) . . ?
O1A Fe1 O2B 167.15(8) . . ?
O1A Fe1 O2C 94.79(9) . . ?
O2A Fe1 O2B 94.46(7) . . ?
O2A Fe1 O2C 163.96(8) . . ?
O1B Fe1 O1A 91.79(7) . . ?
O1B Fe1 O2A 101.93(8) . . ?
O1B Fe1 O2B 78.48(7) . . ?
O1B Fe1 O1C 163.79(8) . . ?
O1B Fe1 O2C 93.06(8) . . ?
O1C Fe1 O1A 103.11(8) . . ?
O1C Fe1 O2A 87.31(8) . . ?
O1C Fe1 O2B 87.62(7) . . ?
O1C Fe1 O2C 79.52(8) . . ?
O2C Fe1 O2B 94.09(9) . . ?
N1A O1A Fe1 110.57(14) . . ?
C1A O2A Fe1 113.82(17) . . ?
C1A N1A O1A 118.1(2) . . ?
O2A C1A N1A 118.3(2) . . ?
O2A C1A C2A 121.7(2) . . ?
N1A C1A C2A 120.0(2) . . ?
C1A C2A C3A 112.4(2) . . ?
C4A C3A C2A 111.2(2) . . ?
C5A C4A C3A 120.7(2) . . ?
C9A C4A C3A 121.6(2) . . ?
C9A C4A C5A 117.6(2) . . ?
C6A C5A C4A 121.3(2) . . ?
C5A C6A C7A 120.5(2) . . ?
O3A C7A C6A 118.0(2) . . ?
O3A C7A C8A 123.0(2) . . ?
C6A C7A C8A 119.0(2) . . ?
C9A C8A C7A 119.8(2) . . ?
C8A C9A C4A 121.7(2) . . ?
N1B O1B Fe1 111.68(13) . . ?
C1B O2B Fe1 112.24(16) . . ?
C1B N1B O1B 118.1(2) . . ?
O2B C1B N1B 118.5(2) . . ?
O2B C1B C2B 121.0(2) . . ?
N1B C1B C2B 120.5(2) . . ?
C1B C2B C3B 110.4(2) . . ?
C2B C3B C4B 112.1(7) . . ?
C4D C3B C2B 113.0(8) . . ?
N1C O1C Fe1 110.43(14) . . ?
C1C O2C Fe1 112.38(18) . . ?
C1C N1C O1C 118.9(2) . . ?
O2C C1C N1C 118.5(3) . . ?
O2C C1C C2C 122.9(3) . . ?
N1C C1C C2C 118.6(3) . . ?
C1C C2C C3C 114.3(3) . . ?
C2C C3C C4C 109.3(3) . . ?
C5C C4C C3C 120.8(3) . . ?
C5C C4C C9C 117.5(3) . . ?
C9C C4C C3C 121.5(3) . . ?
C4C C5C C6C 121.6(3) . . ?
C7C C6C C5C 120.2(3) . . ?
O3C C7C C6C 121.6(3) . . ?
O3C C7C C8C 119.5(3) . . ?
C6C C7C C8C 118.9(3) . . ?
C9C C8C C7C 120.3(3) . . ?
C8C C9C C4C 121.4(3) . . ?
C3B C4D C9D 126.0(14) . . ?
C5D C4D C3B 122.4(14) . . ?
C5D C4D C9D 110.2(10) . . ?
C4D C5D C6D 127.0(11) . . ?
C7D C6D C5D 119.6(9) . . ?
C6D C7D O3D 128.0(8) . . ?
C6D C7D C8D 118.7(6) . . ?
C8D C7D O3D 113.1(8) . . ?
C9D C8D C7D 118.7(5) . . ?
C8D C9D C4D 124.4(9) . . ?
C5B C4B C3B 122.6(13) . . ?
C9B C4B C3B 111.5(13) . . ?
C9B C4B C5B 124.6(12) . . ?
C6B C5B C4B 116.0(11) . . ?
C7B C6B C5B 119.1(9) . . ?
O3B C7B C6B 112.6(8) . . ?
O3B C7B C8B 127.0(8) . . ?
C8B C7B C6B 120.3(7) . . ?
C9B C8B C7B 121.9(6) . . ?
C4B C9B C8B 116.7(9) . . ?

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
O3A H3A O1B 0.84 1.89 2.704(3) 164.4 3_656
N1A H1A O5D 0.88 1.90 2.760(6) 163.7 1_545
N1A H1A O5B 0.88 2.24 3.096(6) 163.5 1_545
N1B H1B O1A 0.88 1.87 2.730(3) 165.7 2_655
N1B H1B N1A 0.88 2.66 3.367(3) 138.4 2_655
O3C H3C O4 0.84 1.79 2.617(3) 169.8 2_645
O4 H4B O1C 0.87 1.79 2.655(3) 175.3 3_656
O4 H4B N1C 0.87 2.50 3.267(3) 146.7 3_656

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 O1A N1A C1A -2.0(3) . . . . ?
Fe1 O2A C1A N1A 0.8(3) . . . . ?
Fe1 O2A C1A C2A 179.91(18) . . . . ?
Fe1 O1B N1B C1B -6.7(3) . . . . ?
Fe1 O2B C1B N1B 8.3(3) . . . . ?
Fe1 O2B C1B C2B -172.18(19) . . . . ?
Fe1 O1C N1C C1C -4.2(3) . . . . ?
Fe1 O2C C1C N1C 2.7(3) . . . . ?
Fe1 O2C C1C C2C -177.6(2) . . . . ?
O1A N1A C1A O2A 0.8(3) . . . . ?
O1A N1A C1A C2A -178.3(2) . . . . ?
O2A C1A C2A C3A -82.9(3) . . . . ?
O3A C7A C8A C9A -179.4(2) . . . . ?
N1A C1A C2A C3A 96.1(3) . . . . ?
C1A C2A C3A C4A 168.2(2) . . . . ?
C2A C3A C4A C5A -100.9(3) . . . . ?
C2A C3A C4A C9A 75.7(3) . . . . ?
C3A C4A C5A C6A 175.1(2) . . . . ?
C3A C4A C9A C8A -175.6(2) . . . . ?
C4A C5A C6A C7A 0.9(4) . . . . ?
C5A C4A C9A C8A 1.1(4) . . . . ?
C5A C6A C7A O3A 179.0(2) . . . . ?
C5A C6A C7A C8A 0.5(4) . . . . ?
C6A C7A C8A C9A -1.1(4) . . . . ?
C7A C8A C9A C4A 0.2(4) . . . . ?
C9A C4A C5A C6A -1.7(4) . . . . ?
O1B N1B C1B O2B -1.3(4) . . . . ?
O1B N1B C1B C2B 179.2(2) . . . . ?
O2B C1B C2B C3B -65.9(3) . . . . ?
N1B C1B C2B C3B 113.6(3) . . . . ?
C1B C2B C3B C4D -62.8(9) . . . . ?
C1B C2B C3B C4B -62.1(8) . . . . ?
C2B C3B C4D C5D 117.3(15) . . . . ?
C2B C3B C4D C9D -47.5(18) . . . . ?
C2B C3B C4B C5B 124.9(14) . . . . ?
C2B C3B C4B C9B -67.9(13) . . . . ?
C3B C4D C5D C6D 179.1(11) . . . . ?
C3B C4D C9D C8D 178.1(11) . . . . ?
C3B C4B C5B C6B -179.9(11) . . . . ?
C3B C4B C9B C8B -178.9(8) . . . . ?
O1C N1C C1C O2C 1.0(4) . . . . ?
O1C N1C C1C C2C -178.6(2) . . . . ?
O2C C1C C2C C3C 85.0(4) . . . . ?
O3C C7C C8C C9C 179.5(3) . . . . ?
N1C C1C C2C C3C -95.4(4) . . . . ?
C1C C2C C3C C4C 178.2(3) . . . . ?
C2C C3C C4C C5C 84.3(4) . . . . ?
C2C C3C C4C C9C -90.8(4) . . . . ?
C3C C4C C5C C6C -175.6(3) . . . . ?
C3C C4C C9C C8C 175.4(3) . . . . ?
C4C C5C C6C C7C 0.4(4) . . . . ?
C5C C4C C9C C8C 0.2(5) . . . . ?
C5C C6C C7C O3C -179.6(3) . . . . ?
C5C C6C C7C C8C -0.4(4) . . . . ?
C6C C7C C8C C9C 0.3(4) . . . . ?
C7C C8C C9C C4C -0.2(5) . . . . ?
C9C C4C C5C C6C -0.3(4) . . . . ?
O3D C7D C8D C9D 179.7(8) . . . . ?
C4D C3B C4B C5B -88(83) . . . . ?
C4D C3B C4B C9B 80(83) . . . . ?
C4D C5D C6D C7D 7.4(19) . . . . ?
C5D C4D C9D C8D 11.7(19) . . . . ?
C5D C6D C7D O3D 177.9(12) . . . . ?
C5D C6D C7D C8D 3.4(11) . . . . ?
C6D C7D C8D C9D -5.0(9) . . . . ?
C7D C8D C9D C4D -3.1(13) . . . . ?
C9D C4D C5D C6D -14(2) . . . . ?
O3B C7B C8B C9B 178.1(11) . . . . ?
C4B C3B C4D C5D 85(83) . . . . ?
C4B C3B C4D C9D -80(83) . . . . ?
C4B C5B C6B C7B -7.6(16) . . . . ?
C5B C4B C9B C8B -12(2) . . . . ?
C5B C6B C7B O3B -176.0(11) . . . . ?
C5B C6B C7B C8B -0.8(12) . . . . ?
C6B C7B C8B C9B 3.7(10) . . . . ?
C7B C8B C9B C4B 2.5(13) . . . . ?
C9B C4B C5B C6B 15(2) . . . . ?

####################################################################### 
# 
# 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_ewor516b_p21c
_database_code_depnum_ccdc_archive 'CCDC 1436730'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            '[Fe2(hypogallic hydroxamate)4Cl2]'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C28 H24 Cl2 Fe2 N4 O16, 2(C4 H10 O), 2(C H4 O)'
_chemical_formula_sum            'C38 H52 Cl2 Fe2 N4 O20'
_chemical_formula_weight         1067.43
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4686(6)
_cell_length_b                   11.1309(5)
_cell_length_c                   17.4694(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.456(3)
_cell_angle_gamma                90
_cell_volume                     2417.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.404
_cell_measurement_theta_min      2.455
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0525 before and 0.0436 after correction. 
The Ratio of minimum to maximum transmission is 0.8564. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10928
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3192
_reflns_number_total             4359
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+3.5548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5C-C8C
 1.45 with sigma of 0.01
 C6D-C7D ∼ C7C-C6C ∼ C3C-C4C ∼ C3D-C4D
 with sigma of 0.02
 C7C-C2C ∼ C7D-C2C ∼ C3D-C2C ∼ C3C-C2C
 with sigma of 0.02
 C3A-C4B ∼ C4A-C3A
 with sigma of 0.01
 C5A-C4B ∼ C4A-C5B
 with sigma of 0.01
 O6D-C10D ∼ O6C-C10C ∼ O6C-C11C ∼ O6D-C11D
 with sigma of 0.001
 C9D-C10D ∼ C9C-C10C ∼ C12D-C11D ∼ C12C-C11C
 with sigma of 0.001
 O5D-C8D ∼ O5C-C8C
 with sigma of 0.02
 O5C-H3C ∼ H3D-O5D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3D) = Uanis(C3C) = Uanis(C4D) = Uanis(C4C) = Uanis(C5D) = Uanis(C5C) =
Uanis(C6D) = Uanis(C6C) = Uanis(C7D) = Uanis(C7C)
Uanis(O4A) = Uanis(O4B)
Uanis(C4B) = Uanis(C4A) = Uanis(C5A) = Uanis(C5B) = Uanis(C6A) = Uanis(C6B) =
Uanis(C7A) = Uanis(C3A)
Uanis(C8D) = Uanis(C8C)
Uanis(C10D) = Uanis(C10C) = Uanis(C11D) = Uanis(C11C)
Uanis(O6D) = Uanis(O6C)
Uanis(C9D) = Uanis(C9C) = Uanis(C12D) = Uanis(C12C)
Uanis(O5D) = Uanis(O5C)
Uanis(O3D) = Uanis(O3C)
4. Others
 Fixed Sof: H7AA(0.5) H7A(0.5) O4A(0.5) H4A(0.5) C4A(0.5) C5A(0.5) H5A(0.5)
 C6A(0.5) H6A(0.5) O3C(0.5) H3C(0.5) O4C(0.5) H4C(0.5) C3C(0.5) C4C(0.5)
 C5C(0.5) H5C(0.5) C6C(0.5) H6C(0.5) C7C(0.5) H7C(0.5) O4B(0.5) H4B(0.5)
 C4B(0.5) C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) O3D(0.5) H3D(0.5) O4D(0.5)
 H4D(0.5) C3D(0.5) C4D(0.5) C5D(0.5) H5D(0.5) C6D(0.5) H6D(0.5) C7D(0.5)
 H7D(0.5) O6C(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5) H9CC(0.5) C10C(0.5) H10C(0.5)
 H10D(0.5) C11C(0.5) H11C(0.5) H11D(0.5) C12C(0.5) H12D(0.5) H12E(0.5)
 H12F(0.5) O6D(0.5) C9D(0.5) H9DA(0.5) H9DB(0.5) H9DC(0.5) C10D(0.5) H10A(0.5)
 H10B(0.5) C11D(0.5) H11A(0.5) H11B(0.5) C12D(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) O5C(0.5) H5CA(0.5) C8C(0.5) H8CA(0.5) H8CB(0.5) H8CC(0.5) O5D(0.5)
 H5DA(0.5) C8D(0.5) H8DA(0.5) H8DB(0.5) H8DC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C10C(H10C,H10D), C11C(H11C,H11D), C10D(H10A,H10B), C11D(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C7A(H7AA), C7A(H7A), N1C(H1C), C5A(H5A), C6A(H6A), C5C(H5C),
 C6C(H6C), C7C(H7C), C5B(H5B), C6B(H6B), C5D(H5D), C6D(H6D), C7D(H7D)
5.c Idealised Me refined as rotating group:
 C9C(H9CA,H9CB,H9CC), C12C(H12D,H12E,H12F), C9D(H9DA,H9DB,H9DC), C12D(H12A,
 H12B,H12C), C8C(H8CA,H8CB,H8CC), C8D(H8DA,H8DB,H8DC)
5.d Idealised tetrahedral OH refined as rotating group:
 O3A(H3A), O4A(H4A), O3C(H3C), O4C(H4C), O4B(H4B), O3D(H3D), O4D(H4D),
 O5C(H5CA), O5D(H5DA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.55622(4) 0.99831(4) 0.41813(3) 0.01646(15) Uani 1 1 d . . . . .
Cl1 Cl 0.70675(7) 1.09410(9) 0.38391(6) 0.0311(2) Uani 1 1 d . . . . .
O1A O 0.51180(19) 0.9092(2) 0.32426(14) 0.0222(6) Uani 1 1 d . . . . .
O2A O 0.61212(19) 0.8352(2) 0.44661(14) 0.0231(6) Uani 1 1 d . . . . .
O3A O 0.5235(2) 0.5605(2) 0.29496(14) 0.0289(6) Uani 1 1 d . . . . .
H3A H 0.5088 0.4966 0.2708 0.043 Uiso 1 1 calc GR . . . .
N1A N 0.5294(2) 0.7883(3) 0.33383(17) 0.0198(7) Uani 1 1 d . . . . .
H1A H 0.5068 0.7359 0.2984 0.024 Uiso 1 1 calc R . . . .
C1A C 0.5815(3) 0.7545(3) 0.3985(2) 0.0202(8) Uani 1 1 d . . . . .
C2A C 0.5996(3) 0.6263(3) 0.4161(2) 0.0204(8) Uani 1 1 d . . . . .
C3A C 0.5694(3) 0.5339(3) 0.3657(2) 0.0263(5) Uani 1 1 d D . . . .
C7A C 0.6458(3) 0.5982(3) 0.4898(2) 0.0263(5) Uani 1 1 d . . . . .
H7AA H 0.6736 0.6593 0.5237 0.032 Uiso 0.5 1 calc R . P A 2
H7A H 0.6615 0.6615 0.5254 0.032 Uiso 0.5 1 calc R . P B 1
O1C O 0.41527(17) 0.9496(2) 0.46956(13) 0.0164(5) Uani 1 1 d . . . . .
O2C O 0.44977(17) 1.1250(2) 0.38201(14) 0.0177(5) Uani 1 1 d . . . . .
N1C N 0.3296(2) 1.0065(3) 0.43118(16) 0.0199(6) Uani 1 1 d . . . . .
H1C H 0.2632 0.9819 0.4349 0.024 Uiso 1 1 calc R . . . .
C1C C 0.3511(3) 1.0991(3) 0.3887(2) 0.0182(7) Uani 1 1 d . . . . .
C2C C 0.2637(3) 1.1694(3) 0.3498(2) 0.0271(9) Uani 1 1 d D . . . .
O4A O 0.5795(5) 0.3232(6) 0.3304(4) 0.0223(12) Uani 0.5 1 d . . P C 1
H4A H 0.5947 0.2564 0.3508 0.033 Uiso 0.5 1 calc GR . P C 1
C4A C 0.5955(8) 0.4138(6) 0.3851(5) 0.0263(5) Uani 0.5 1 d D . P C 1
C5A C 0.6415(7) 0.3859(11) 0.4590(5) 0.0263(5) Uani 0.5 1 d D . P C 1
H5A H 0.6545 0.3050 0.4743 0.032 Uiso 0.5 1 calc R . P C 1
C6A C 0.6684(9) 0.4857(11) 0.5114(8) 0.0263(5) Uani 0.5 1 d . . P C 1
H6A H 0.7022 0.4703 0.5610 0.032 Uiso 0.5 1 calc R . P C 1
O3C O 0.1319(13) 1.0681(7) 0.4017(11) 0.0275(18) Uani 0.5 1 d . . P D 1
H3C H 0.0654 1.0550 0.3964 0.041 Uiso 0.5 1 calc DGR . P D 1
O4C O -0.0191(7) 1.2127(7) 0.3337(6) 0.043(2) Uani 0.5 1 d . . P D 1
H4C H -0.0603 1.2655 0.3134 0.065 Uiso 0.5 1 calc GR . P D 1
C3C C 0.1556(7) 1.1584(8) 0.3579(7) 0.0311(8) Uani 0.5 1 d D . P D 1
C4C C 0.0830(7) 1.2397(8) 0.3217(6) 0.0311(8) Uani 0.5 1 d D . P D 1
C5C C 0.1171(7) 1.3341(8) 0.2791(6) 0.0311(8) Uani 0.5 1 d . . P D 1
H5C H 0.0664 1.3870 0.2535 0.037 Uiso 0.5 1 calc R . P D 1
C6C C 0.2263(7) 1.3512(9) 0.2738(6) 0.0311(8) Uani 0.5 1 d D . P D 1
H6C H 0.2512 1.4176 0.2459 0.037 Uiso 0.5 1 calc R . P D 1
C7C C 0.2994(8) 1.2704(13) 0.3097(10) 0.0311(8) Uani 0.5 1 d D . P D 1
H7C H 0.3743 1.2834 0.3072 0.037 Uiso 0.5 1 calc R . P D 1
O4B O 0.5288(5) 0.3398(6) 0.3390(4) 0.0223(12) Uani 0.5 1 d . . P C 2
H4B H 0.5123 0.2754 0.3601 0.033 Uiso 0.5 1 calc GR . P C 2
C4B C 0.5733(8) 0.4171(6) 0.3932(5) 0.0263(5) Uani 0.5 1 d D . P C 2
C5B C 0.6169(7) 0.3912(11) 0.4645(5) 0.0263(5) Uani 0.5 1 d D . P C 2
H5B H 0.6233 0.3094 0.4798 0.032 Uiso 0.5 1 calc R . P C 2
C6B C 0.6497(9) 0.4734(11) 0.5123(9) 0.0263(5) Uani 0.5 1 d . . P C 2
H6B H 0.6768 0.4519 0.5627 0.032 Uiso 0.5 1 calc R . P C 2
O3D O 0.1253(13) 1.0248(7) 0.3950(11) 0.0275(18) Uani 0.5 1 d . . P D 2
H3D H 0.0659 0.9991 0.3757 0.041 Uiso 0.5 1 calc DGR . P D 2
O4D O -0.0348(6) 1.1496(7) 0.3229(6) 0.042(2) Uani 0.5 1 d . . P D 2
H4D H -0.0788 1.2042 0.3093 0.063 Uiso 0.5 1 calc GR . P D 2
C3D C 0.1555(7) 1.1259(8) 0.3540(8) 0.0311(8) Uani 0.5 1 d D . P D 2
C4D C 0.0702(7) 1.1900(8) 0.3147(6) 0.0311(8) Uani 0.5 1 d D . P D 2
C5D C 0.0914(7) 1.2873(8) 0.2711(6) 0.0311(8) Uani 0.5 1 d . . P D 2
H5D H 0.0334 1.3301 0.2453 0.037 Uiso 0.5 1 calc R . P D 2
C6D C 0.1953(7) 1.3250(9) 0.2637(6) 0.0311(8) Uani 0.5 1 d D . P D 2
H6D H 0.2083 1.3908 0.2311 0.037 Uiso 0.5 1 calc R . P D 2
C7D C 0.2813(8) 1.2673(13) 0.3036(9) 0.0311(8) Uani 0.5 1 d D . P D 2
H7D H 0.3525 1.2953 0.2992 0.037 Uiso 0.5 1 calc R . P D 2
O6C O 0.8561(7) 0.3942(6) 0.2819(4) 0.0460(18) Uani 0.5 1 d D . P E 1
C9C C 0.766(2) 0.2434(15) 0.1850(13) 0.0579(15) Uani 0.5 1 d D . P E 1
H9CA H 0.8347 0.2097 0.1723 0.087 Uiso 0.5 1 calc GR . P E 1
H9CB H 0.7187 0.2541 0.1379 0.087 Uiso 0.5 1 calc GR . P E 1
H9CC H 0.7315 0.1884 0.2196 0.087 Uiso 0.5 1 calc GR . P E 1
C10C C 0.7837(9) 0.3596(11) 0.2229(5) 0.0489(13) Uani 0.5 1 d D . P E 1
H10C H 0.7963 0.4158 0.1806 0.059 Uiso 0.5 1 calc R . P E 1
H10D H 0.7127 0.3818 0.2404 0.059 Uiso 0.5 1 calc R . P E 1
C11C C 0.8435(9) 0.4859(9) 0.3329(7) 0.0489(13) Uani 0.5 1 d D . P E 1
H11C H 0.7911 0.4607 0.3695 0.059 Uiso 0.5 1 calc R . P E 1
H11D H 0.8131 0.5566 0.3044 0.059 Uiso 0.5 1 calc R . P E 1
C12C C 0.9437(7) 0.5213(9) 0.3760(6) 0.0579(15) Uani 0.5 1 d D . P E 1
H12D H 0.9287 0.5834 0.4134 0.087 Uiso 0.5 1 calc GR . P E 1
H12E H 0.9939 0.5530 0.3405 0.087 Uiso 0.5 1 calc GR . P E 1
H12F H 0.9758 0.4512 0.4029 0.087 Uiso 0.5 1 calc GR . P E 1
O6D O 0.8410(7) 0.3449(6) 0.3011(4) 0.0460(18) Uani 0.5 1 d D . P F 2
C9D C 0.777(2) 0.2558(16) 0.1898(12) 0.0579(15) Uani 0.5 1 d D . P F 2
H9DA H 0.8164 0.1895 0.2164 0.087 Uiso 0.5 1 calc GR . P F 2
H9DB H 0.8202 0.2879 0.1498 0.087 Uiso 0.5 1 calc GR . P F 2
H9DC H 0.7084 0.2263 0.1664 0.087 Uiso 0.5 1 calc GR . P F 2
C10D C 0.7580(8) 0.3507(13) 0.2449(5) 0.0489(13) Uani 0.5 1 d D . P F 2
H10A H 0.7566 0.4303 0.2195 0.059 Uiso 0.5 1 calc R . P F 2
H10B H 0.6882 0.3379 0.2672 0.059 Uiso 0.5 1 calc R . P F 2
C11D C 0.8630(11) 0.4501(8) 0.3403(6) 0.0489(13) Uani 0.5 1 d D . P F 2
H11A H 0.7945 0.4906 0.3495 0.059 Uiso 0.5 1 calc R . P F 2
H11B H 0.9041 0.5039 0.3082 0.059 Uiso 0.5 1 calc R . P F 2
C12D C 0.9248(8) 0.4305(10) 0.4138(5) 0.0579(15) Uani 0.5 1 d D . P F 2
H12A H 0.9255 0.5046 0.4442 0.087 Uiso 0.5 1 calc GR . P F 2
H12B H 0.9987 0.4081 0.4047 0.087 Uiso 0.5 1 calc GR . P F 2
H12C H 0.8916 0.3659 0.4418 0.087 Uiso 0.5 1 calc GR . P F 2
O5C O 0.0624(14) 0.0613(12) 0.5865(10) 0.045(3) Uani 0.5 1 d D . P G 1
H5CA H 0.1195 0.0212 0.5924 0.068 Uiso 0.5 1 calc GR . P G 1
C8C C 0.088(2) 0.1848(11) 0.5720(12) 0.060(4) Uani 0.5 1 d D . P G 1
H8CA H 0.0240 0.2251 0.5475 0.090 Uiso 0.5 1 calc GR . P G 1
H8CB H 0.1464 0.1887 0.5379 0.090 Uiso 0.5 1 calc GR . P G 1
H8CC H 0.1098 0.2249 0.6206 0.090 Uiso 0.5 1 calc GR . P G 1
O5D O 0.0631(15) 0.0278(12) 0.6102(10) 0.045(3) Uani 0.5 1 d D . P H 2
H5DA H 0.1229 -0.0064 0.6183 0.068 Uiso 0.5 1 calc GR . P H 2
C8D C 0.076(2) 0.1346(13) 0.5670(12) 0.060(4) Uani 0.5 1 d D . P H 2
H8DA H 0.0202 0.1381 0.5244 0.090 Uiso 0.5 1 calc GR . P H 2
H8DB H 0.1471 0.1344 0.5467 0.090 Uiso 0.5 1 calc GR . P H 2
H8DC H 0.0696 0.2047 0.6003 0.090 Uiso 0.5 1 calc GR . P H 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 Cl1 2.2783(10) . ?
Fe1 O1A 1.959(2) . ?
Fe1 O2A 1.994(2) . ?
Fe1 O1C 2.106(2) . ?
Fe1 O1C 2.050(2) 3_676 ?
Fe1 O2C 2.005(2) . ?
O1A N1A 1.372(4) . ?
O2A C1A 1.268(4) . ?
O3A C3A 1.354(4) . ?
N1A C1A 1.314(5) . ?
C1A C2A 1.473(5) . ?
C2A C3A 1.387(5) . ?
C2A C7A 1.405(5) . ?
C3A C4A 1.411(7) . ?
C3A C4B 1.385(7) . ?
C7A C6A 1.331(14) . ?
C7A C6B 1.443(13) . ?
O1C Fe1 2.050(2) 3_676 ?
O1C N1C 1.371(3) . ?
O2C C1C 1.278(4) . ?
N1C C1C 1.310(4) . ?
C1C C2C 1.465(5) . ?
C2C C3C 1.371(9) . ?
C2C C7C 1.415(10) . ?
C2C C3D 1.440(10) . ?
C2C C7D 1.384(10) . ?
O4A C4A 1.394(11) . ?
C4A C5A 1.405(16) . ?
C5A C6A 1.462(17) . ?
O3C C3C 1.311(17) . ?
O4C C4C 1.340(13) . ?
C3C C4C 1.397(9) . ?
C4C C5C 1.373(13) . ?
C5C C6C 1.385(12) . ?
C6C C7C 1.394(10) . ?
O4B C4B 1.366(12) . ?
C4B C5B 1.351(15) . ?
C5B C6B 1.284(17) . ?
O3D C3D 1.401(15) . ?
O4D C4D 1.402(12) . ?
C3D C4D 1.414(9) . ?
C4D C5D 1.362(12) . ?
C5D C6D 1.378(12) . ?
C6D C7D 1.389(9) . ?
O6C C10C 1.371(5) . ?
O6C C11C 1.372(5) . ?
C9C C10C 1.462(6) . ?
C11C C12C 1.463(6) . ?
O6D C10D 1.372(5) . ?
O6D C11D 1.372(5) . ?
C9D C10D 1.462(6) . ?
C11D C12D 1.462(6) . ?
O5C C8C 1.438(8) . ?
O5D C8D 1.423(14) . ?

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
O1A Fe1 Cl1 101.68(8) . . ?
O1A Fe1 O2A 79.53(10) . . ?
O1A Fe1 O1C 163.92(10) . 3_676 ?
O1A Fe1 O1C 92.04(10) . . ?
O1A Fe1 O2C 87.46(10) . . ?
O2A Fe1 Cl1 102.27(8) . . ?
O2A Fe1 O1C 89.30(9) . 3_676 ?
O2A Fe1 O1C 86.90(10) . . ?
O2A Fe1 O2C 158.31(10) . . ?
O1C Fe1 Cl1 164.63(7) . . ?
O1C Fe1 Cl1 91.92(7) 3_676 . ?
O1C Fe1 O1C 75.71(10) 3_676 . ?
O2C Fe1 Cl1 97.30(7) . . ?
O2C Fe1 O1C 76.20(9) . . ?
O2C Fe1 O1C 99.40(9) . 3_676 ?
N1A O1A Fe1 111.27(19) . . ?
C1A O2A Fe1 113.5(2) . . ?
C1A N1A O1A 116.7(3) . . ?
O2A C1A N1A 118.0(3) . . ?
O2A C1A C2A 121.0(3) . . ?
N1A C1A C2A 120.9(3) . . ?
C3A C2A C1A 123.9(3) . . ?
C3A C2A C7A 119.2(3) . . ?
C7A C2A C1A 116.9(3) . . ?
O3A C3A C2A 119.4(3) . . ?
O3A C3A C4A 120.0(5) . . ?
O3A C3A C4B 121.6(5) . . ?
C2A C3A C4A 120.3(5) . . ?
C4B C3A C2A 118.4(5) . . ?
C2A C7A C6B 117.8(6) . . ?
C6A C7A C2A 122.2(7) . . ?
Fe1 O1C Fe1 104.29(10) 3_676 . ?
N1C O1C Fe1 114.05(18) . 3_676 ?
N1C O1C Fe1 108.43(18) . . ?
C1C O2C Fe1 115.5(2) . . ?
C1C N1C O1C 117.1(3) . . ?
O2C C1C N1C 118.0(3) . . ?
O2C C1C C2C 121.6(3) . . ?
N1C C1C C2C 120.4(3) . . ?
C3C C2C C1C 127.3(5) . . ?
C3C C2C C7C 118.1(6) . . ?
C7C C2C C1C 113.7(5) . . ?
C3D C2C C1C 117.6(5) . . ?
C7D C2C C1C 123.0(5) . . ?
C7D C2C C3D 119.1(6) . . ?
O4A C4A C3A 120.2(7) . . ?
O4A C4A C5A 119.8(7) . . ?
C5A C4A C3A 120.0(8) . . ?
C4A C5A C6A 117.6(10) . . ?
C7A C6A C5A 120.2(11) . . ?
C2C C3C C4C 120.2(8) . . ?
O3C C3C C2C 113.3(10) . . ?
O3C C3C C4C 126.5(11) . . ?
O4C C4C C3C 111.9(8) . . ?
O4C C4C C5C 126.5(8) . . ?
C5C C4C C3C 121.6(8) . . ?
C4C C5C C6C 119.3(8) . . ?
C5C C6C C7C 119.5(9) . . ?
C6C C7C C2C 121.1(8) . . ?
O4B C4B C3A 110.4(7) . . ?
C5B C4B C3A 121.4(8) . . ?
C5B C4B O4B 128.1(7) . . ?
C6B C5B C4B 122.1(11) . . ?
C5B C6B C7A 120.4(12) . . ?
O3D C3D C2C 125.9(10) . . ?
O3D C3D C4D 115.5(10) . . ?
C4D C3D C2C 118.6(8) . . ?
O4D C4D C3D 117.6(8) . . ?
C5D C4D O4D 122.4(8) . . ?
C5D C4D C3D 120.1(8) . . ?
C4D C5D C6D 121.3(8) . . ?
C5D C6D C7D 120.5(9) . . ?
C2C C7D C6D 120.3(9) . . ?
C10C O6C C11C 126.5(9) . . ?
O6C C10C C9C 131.1(14) . . ?
O6C C11C C12C 113.5(10) . . ?
C10D O6D C11D 115.3(9) . . ?
O6D C10D C9D 106.5(14) . . ?
O6D C11D C12D 112.5(8) . . ?

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
O3A H3A O1A 0.84 1.92 2.688(3) 150.6 2_645
O3A H3A O4A 0.84 2.33 2.790(7) 114.6 .
O3A H3A O4B 0.84 2.12 2.573(7) 113.8 .
N1A H1A O3A 0.88 1.96 2.624(4) 130.6 .
N1C H1C O3C 0.88 1.95 2.572(17) 126.8 .
N1C H1C O3D 0.88 1.87 2.585(17) 137.5 .
O4A H4A Cl1 0.84 2.33 3.109(6) 154.6 1_545
O3C H3C O5C 0.84 2.09 2.84(2) 148.0 3_566
O4C H4C O6C 0.84 1.83 2.665(11) 171.4 1_465
O3D H3D O4D 0.84 2.25 2.667(18) 111.0 .
O5C H5CA Cl1 0.84 2.52 3.364(16) 177.2 3_666

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 O1A N1A C1A -6.9(3) . . . . ?
Fe1 O2A C1A N1A 7.6(4) . . . . ?
Fe1 O2A C1A C2A -169.7(2) . . . . ?
Fe1 O1C N1C C1C -18.2(3) . . . . ?
Fe1 O1C N1C C1C 97.5(3) 3_676 . . . ?
Fe1 O2C C1C N1C 13.4(4) . . . . ?
Fe1 O2C C1C C2C -166.2(3) . . . . ?
O1A N1A C1A O2A -0.4(5) . . . . ?
O1A N1A C1A C2A 176.8(3) . . . . ?
O2A C1A C2A C3A -179.2(3) . . . . ?
O2A C1A C2A C7A 3.8(5) . . . . ?
O3A C3A C4A O4A 3.4(10) . . . . ?
O3A C3A C4A C5A -178.9(6) . . . . ?
O3A C3A C4B O4B 1.7(9) . . . . ?
O3A C3A C4B C5B -178.4(6) . . . . ?
N1A C1A C2A C3A 3.7(5) . . . . ?
N1A C1A C2A C7A -173.4(3) . . . . ?
C1A C2A C3A O3A 2.2(6) . . . . ?
C1A C2A C3A C4A 176.1(5) . . . . ?
C1A C2A C3A C4B -168.9(5) . . . . ?
C1A C2A C7A C6A -178.2(6) . . . . ?
C1A C2A C7A C6B 171.1(6) . . . . ?
C2A C3A C4A O4A -170.5(6) . . . . ?
C2A C3A C4A C5A 7.2(10) . . . . ?
C2A C3A C4B O4B 172.6(5) . . . . ?
C2A C3A C4B C5B -7.5(10) . . . . ?
C2A C7A C6A C5A -2.4(12) . . . . ?
C2A C7A C6B C5B 3.5(13) . . . . ?
C3A C2A C7A C6A 4.6(8) . . . . ?
C3A C2A C7A C6B -6.1(7) . . . . ?
C3A C4A C5A C6A -4.8(12) . . . . ?
C3A C4B C5B C6B 5.0(14) . . . . ?
C7A C2A C3A O3A 179.1(3) . . . . ?
C7A C2A C3A C4A -6.9(7) . . . . ?
C7A C2A C3A C4B 8.1(7) . . . . ?
O1C N1C C1C O2C 4.4(4) . . . . ?
O1C N1C C1C C2C -176.1(3) . . . . ?
O2C C1C C2C C3C -173.3(7) . . . . ?
O2C C1C C2C C7C -3.9(10) . . . . ?
O2C C1C C2C C3D 173.6(6) . . . . ?
O2C C1C C2C C7D 0.1(11) . . . . ?
N1C C1C C2C C3C 7.2(8) . . . . ?
N1C C1C C2C C7C 176.6(9) . . . . ?
N1C C1C C2C C3D -6.0(7) . . . . ?
N1C C1C C2C C7D -179.4(10) . . . . ?
C1C C2C C3C O3C -5.2(14) . . . . ?
C1C C2C C3C C4C 174.3(7) . . . . ?
C1C C2C C7C C6C -175.8(11) . . . . ?
C1C C2C C3D O3D 3.0(15) . . . . ?
C1C C2C C3D C4D -177.8(7) . . . . ?
C1C C2C C7D C6D 175.2(10) . . . . ?
C2C C3C C4C O4C 177.8(10) . . . . ?
C2C C3C C4C C5C -1.8(15) . . . . ?
C2C C3D C4D O4D -176.8(9) . . . . ?
C2C C3D C4D C5D 2.9(14) . . . . ?
O4A C4A C5A C6A 172.9(8) . . . . ?
C4A C3A C4B O4B -86(3) . . . . ?
C4A C3A C4B C5B 94(3) . . . . ?
C4A C5A C6A C7A 2.5(13) . . . . ?
C6A C7A C6B C5B -114(7) . . . . ?
O3C C3C C4C O4C -2.8(16) . . . . ?
O3C C3C C4C C5C 177.6(12) . . . . ?
O4C C4C C5C C6C 178.5(10) . . . . ?
C3C C2C C7C C6C -5(2) . . . . ?
C3C C2C C3D O3D -132(5) . . . . ?
C3C C2C C3D C4D 48(3) . . . . ?
C3C C2C C7D C6D -10.4(17) . . . . ?
C3C C4C C5C C6C -2.0(15) . . . . ?
C4C C5C C6C C7C 2.0(16) . . . . ?
C5C C6C C7C C2C 2(2) . . . . ?
C7C C2C C3C O3C -174.1(12) . . . . ?
C7C C2C C3C C4C 5.3(17) . . . . ?
C7C C2C C3D O3D -180.0(15) . . . . ?
C7C C2C C3D C4D -0.8(15) . . . . ?
C7C C2C C7D C6D -163(10) . . . . ?
O4B C4B C5B C6B -175.1(9) . . . . ?
C4B C3A C4A O4A 104(4) . . . . ?
C4B C3A C4A C5A -78(3) . . . . ?
C4B C5B C6B C7A -2.9(15) . . . . ?
C6B C7A C6A C5A 65(6) . . . . ?
O3D C3D C4D O4D 2.5(15) . . . . ?
O3D C3D C4D C5D -177.8(11) . . . . ?
O4D C4D C5D C6D -179.7(9) . . . . ?
C3D C2C C3C O3C 47(3) . . . . ?
C3D C2C C3C C4C -133(4) . . . . ?
C3D C2C C7C C6C 7(2) . . . . ?
C3D C2C C7D C6D 2(2) . . . . ?
C3D C4D C5D C6D 0.6(14) . . . . ?
C4D C5D C6D C7D -3.0(16) . . . . ?
C5D C6D C7D C2C 2(2) . . . . ?
C7D C2C C3C O3C -179.3(14) . . . . ?
C7D C2C C3C C4C 0.2(13) . . . . ?
C7D C2C C7C C6C 24(8) . . . . ?
C7D C2C C3D O3D 176.7(13) . . . . ?
C7D C2C C3D C4D -4.1(16) . . . . ?
C10C O6C C11C C12C -165.0(9) . . . . ?
C11C O6C C10C C9C -152.9(17) . . . . ?
C10D O6D C11D C12D 160.9(10) . . . . ?
C11D O6D C10D C9D 155.1(13) . . . . ?

####################################################################### 
# 
# 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_ewor517_pbca
_database_code_depnum_ccdc_archive 'CCDC 1436731'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            '[Fe(3-hydroxybenzoic hydroxamate)3]'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H18 Fe N3 O9, 2(C3 H6 O)'
_chemical_formula_sum            'C27 H30 Fe N3 O11'
_chemical_formula_weight         628.39
_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 0.0033 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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.1864(4)
_cell_length_b                   21.2415(7)
_cell_length_c                   25.3894(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6032.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.739
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0796 before and 0.0423 after correction. 
The Ratio of minimum to maximum transmission is 0.7988. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.026
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21591
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4528
_reflns_number_total             5496
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.074
_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)+(0.0452P)²+9.9934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C3A(H3A), C5A(H5A), C6A(H6A), C7A(H7A), N1B(H1B), C3B(H3B),
 C5B(H5B), C6B(H6B), C7B(H7B), N1C(H1C), C3C(H3C), C5C(H5C), C6C(H6C), C7C(H7C)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3A(H3AA), O3B(H3BA), O3C(H3CA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.57741(3) 0.36959(2) 0.55180(2) 0.01242(12) Uani 1 1 d . . . . .
O1A O 0.66563(16) 0.45037(9) 0.55506(8) 0.0159(4) Uani 1 1 d . . . . .
O2A O 0.74767(17) 0.33858(9) 0.55720(8) 0.0170(4) Uani 1 1 d . . . . .
O3A O 1.23762(17) 0.45199(9) 0.57777(8) 0.0179(4) Uani 1 1 d . . . . .
H3AA H 1.3029 0.4426 0.5635 0.027 Uiso 1 1 calc GR . . . .
N1A N 0.7858(2) 0.44117(11) 0.56093(9) 0.0137(5) Uani 1 1 d . . . . .
H1A H 0.8352 0.4731 0.5647 0.016 Uiso 1 1 calc R . . . .
C1A C 0.8246(2) 0.38330(13) 0.56069(10) 0.0142(6) Uani 1 1 d . . . . .
C2A C 0.9539(2) 0.36986(13) 0.56397(10) 0.0137(6) Uani 1 1 d . . . . .
C3A C 1.0373(2) 0.41757(13) 0.57090(11) 0.0149(6) Uani 1 1 d . . . . .
H3A H 1.0115 0.4598 0.5756 0.018 Uiso 1 1 calc R . . . .
C4A C 1.1577(2) 0.40361(12) 0.57095(11) 0.0136(6) Uani 1 1 d . . . . .
C5A C 1.1966(3) 0.34195(13) 0.56439(11) 0.0180(6) Uani 1 1 d . . . . .
H5A H 1.2796 0.3326 0.5644 0.022 Uiso 1 1 calc R . . . .
C6A C 1.1135(3) 0.29443(13) 0.55792(12) 0.0198(6) Uani 1 1 d . . . . .
H6A H 1.1399 0.2522 0.5536 0.024 Uiso 1 1 calc R . . . .
C7A C 0.9921(3) 0.30760(13) 0.55758(11) 0.0175(6) Uani 1 1 d . . . . .
H7A H 0.9355 0.2747 0.5531 0.021 Uiso 1 1 calc R . . . .
O1B O 0.44011(16) 0.42521(8) 0.53151(7) 0.0133(4) Uani 1 1 d . . . . .
O2B O 0.56895(17) 0.35507(8) 0.47251(7) 0.0148(4) Uani 1 1 d . . . . .
O3B O 0.5023(2) 0.53550(10) 0.29529(8) 0.0269(5) Uani 1 1 d . . . . .
H3BA H 0.4913 0.5623 0.3191 0.040 Uiso 1 1 calc GR . . . .
N1B N 0.4429(2) 0.43591(10) 0.47834(9) 0.0126(5) Uani 1 1 d . . . . .
H1B H 0.4011 0.4665 0.4639 0.015 Uiso 1 1 calc R . . . .
C1B C 0.5106(2) 0.39863(13) 0.44970(11) 0.0147(6) Uani 1 1 d . . . . .
C2B C 0.5141(2) 0.40761(13) 0.39205(11) 0.0160(6) Uani 1 1 d . . . . .
C3B C 0.5069(2) 0.46835(13) 0.37132(11) 0.0155(6) Uani 1 1 d . . . . .
H3B H 0.5013 0.5036 0.3942 0.019 Uiso 1 1 calc R . . . .
C4B C 0.5080(3) 0.47706(14) 0.31711(12) 0.0201(6) Uani 1 1 d . . . . .
C5B C 0.5166(3) 0.42547(14) 0.28378(12) 0.0230(7) Uani 1 1 d . . . . .
H5B H 0.5169 0.4313 0.2467 0.028 Uiso 1 1 calc R . . . .
C6B C 0.5246(3) 0.36525(15) 0.30499(12) 0.0261(7) Uani 1 1 d . . . . .
H6B H 0.5301 0.3300 0.2821 0.031 Uiso 1 1 calc R . . . .
C7B C 0.5246(3) 0.35585(13) 0.35886(12) 0.0199(6) Uani 1 1 d . . . . .
H7B H 0.5317 0.3146 0.3730 0.024 Uiso 1 1 calc R . . . .
O1C O 0.52581(18) 0.37483(8) 0.62781(8) 0.0173(4) Uani 1 1 d . . . . .
O2C O 0.50843(17) 0.28280(9) 0.56340(7) 0.0152(4) Uani 1 1 d . . . . .
O3C O 0.3412(2) 0.06902(9) 0.55375(8) 0.0256(5) Uani 1 1 d . . . . .
H3CA H 0.3143 0.0344 0.5645 0.038 Uiso 1 1 calc GR . . . .
N1C N 0.4739(2) 0.31915(10) 0.64387(9) 0.0173(5) Uani 1 1 d . . . . .
H1C H 0.4460 0.3146 0.6761 0.021 Uiso 1 1 calc R . . . .
C1C C 0.4676(2) 0.27329(12) 0.60947(11) 0.0140(6) Uani 1 1 d . . . . .
C2C C 0.4139(2) 0.21174(12) 0.62395(11) 0.0152(6) Uani 1 1 d . . . . .
C3C C 0.3998(3) 0.16843(13) 0.58401(11) 0.0173(6) Uani 1 1 d . . . . .
H3C H 0.4226 0.1789 0.5490 0.021 Uiso 1 1 calc R . . . .
C4C C 0.3520(3) 0.10916(13) 0.59490(12) 0.0179(6) Uani 1 1 d . . . . .
C5C C 0.3184(3) 0.09415(13) 0.64578(12) 0.0202(7) Uani 1 1 d . . . . .
H5C H 0.2866 0.0537 0.6535 0.024 Uiso 1 1 calc R . . . .
C6C C 0.3314(3) 0.13863(14) 0.68567(12) 0.0233(7) Uani 1 1 d . . . . .
H6C H 0.3068 0.1285 0.7205 0.028 Uiso 1 1 calc R . . . .
C7C C 0.3796(3) 0.19749(13) 0.67547(11) 0.0197(6) Uani 1 1 d . . . . .
H7C H 0.3891 0.2275 0.7029 0.024 Uiso 1 1 calc R . . . .
O4 O 0.1095(2) 0.66371(11) 0.24580(9) 0.0344(6) Uani 1 1 d . . . . .
C9 C 0.1935(4) 0.5894(2) 0.30424(15) 0.0509(11) Uani 1 1 d . . . . .
H9A H 0.1169 0.5933 0.3227 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.2575 0.6065 0.3264 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.2096 0.5450 0.2968 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.1882(3) 0.62528(17) 0.25374(13) 0.0322(8) Uani 1 1 d . . . . .
C11 C 0.2820(4) 0.6108(3) 0.21393(16) 0.0614(13) Uani 1 1 d . . . . .
H11A H 0.2775 0.6415 0.1852 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.2691 0.5684 0.1999 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.3610 0.6131 0.2305 0.092 Uiso 1 1 calc GR . . . .
O5 O 0.1664(2) 0.43082(11) 0.44110(10) 0.0378(6) Uani 1 1 d . . . . .
C12 C 0.1711(3) 0.4004(2) 0.35035(14) 0.0452(10) Uani 1 1 d . . . . .
H12A H 0.1217 0.3665 0.3358 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.2491 0.4005 0.3327 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.1314 0.4409 0.3446 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.1883(3) 0.38998(16) 0.40800(15) 0.0302(8) Uani 1 1 d . . . . .
C14 C 0.2336(3) 0.32551(14) 0.42303(14) 0.0301(8) Uani 1 1 d . . . . .
H14A H 0.2724 0.3060 0.3925 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.1663 0.2993 0.4345 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.2914 0.3294 0.4519 0.045 Uiso 1 1 calc GR . . . .


_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 O1A 1.9812(19) . ?
Fe1 O2A 2.0198(19) . ?
Fe1 O1B 2.0051(18) . ?
Fe1 O2B 2.0388(19) . ?
Fe1 O1C 2.0173(19) . ?
Fe1 O2C 2.0200(19) . ?
O1A N1A 1.367(3) . ?
O2A C1A 1.285(3) . ?
O3A C4A 1.373(3) . ?
N1A C1A 1.304(4) . ?
C1A C2A 1.476(4) . ?
C2A C3A 1.389(4) . ?
C2A C7A 1.400(4) . ?
C3A C4A 1.379(4) . ?
C4A C5A 1.390(4) . ?
C5A C6A 1.382(4) . ?
C6A C7A 1.387(4) . ?
O1B N1B 1.369(3) . ?
O2B C1B 1.272(3) . ?
O3B C4B 1.361(3) . ?
N1B C1B 1.315(4) . ?
C1B C2B 1.477(4) . ?
C2B C3B 1.396(4) . ?
C2B C7B 1.390(4) . ?
C3B C4B 1.389(4) . ?
C4B C5B 1.388(4) . ?
C5B C6B 1.391(4) . ?
C6B C7B 1.382(4) . ?
O1C N1C 1.379(3) . ?
O2C C1C 1.272(3) . ?
O3C C4C 1.354(4) . ?
N1C C1C 1.310(4) . ?
C1C C2C 1.485(4) . ?
C2C C3C 1.378(4) . ?
C2C C7C 1.396(4) . ?
C3C C4C 1.396(4) . ?
C4C C5C 1.383(4) . ?
C5C C6C 1.393(4) . ?
C6C C7C 1.386(4) . ?
O4 C10 1.218(4) . ?
C9 C10 1.492(5) . ?
C10 C11 1.488(5) . ?
O5 C13 1.232(4) . ?
C12 C13 1.493(5) . ?
C13 C14 1.509(5) . ?

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
O1A Fe1 O2A 79.04(8) . . ?
O1A Fe1 O1B 83.22(7) . . ?
O1A Fe1 O2B 101.27(8) . . ?
O1A Fe1 O1C 93.14(8) . . ?
O1A Fe1 O2C 167.05(8) . . ?
O2A Fe1 O2B 93.53(8) . . ?
O2A Fe1 O2C 93.02(8) . . ?
O1B Fe1 O2A 158.72(8) . . ?
O1B Fe1 O2B 78.45(7) . . ?
O1B Fe1 O1C 89.66(8) . . ?
O1B Fe1 O2C 106.42(8) . . ?
O1C Fe1 O2A 102.88(8) . . ?
O1C Fe1 O2B 159.99(8) . . ?
O1C Fe1 O2C 78.55(7) . . ?
O2C Fe1 O2B 89.33(7) . . ?
N1A O1A Fe1 111.76(14) . . ?
C1A O2A Fe1 113.29(17) . . ?
C1A N1A O1A 117.5(2) . . ?
O2A C1A N1A 118.3(2) . . ?
O2A C1A C2A 121.1(2) . . ?
N1A C1A C2A 120.5(2) . . ?
C3A C2A C1A 121.6(2) . . ?
C3A C2A C7A 119.9(3) . . ?
C7A C2A C1A 118.4(2) . . ?
C4A C3A C2A 120.0(3) . . ?
O3A C4A C3A 118.4(2) . . ?
O3A C4A C5A 121.1(2) . . ?
C3A C4A C5A 120.6(3) . . ?
C6A C5A C4A 119.5(3) . . ?
C5A C6A C7A 120.8(3) . . ?
C6A C7A C2A 119.3(3) . . ?
N1B O1B Fe1 109.50(14) . . ?
C1B O2B Fe1 111.32(17) . . ?
C1B N1B O1B 117.3(2) . . ?
O2B C1B N1B 118.8(3) . . ?
O2B C1B C2B 122.1(2) . . ?
N1B C1B C2B 119.0(2) . . ?
C3B C2B C1B 119.5(2) . . ?
C7B C2B C1B 120.1(3) . . ?
C7B C2B C3B 120.5(3) . . ?
C4B C3B C2B 119.8(3) . . ?
O3B C4B C3B 121.6(3) . . ?
O3B C4B C5B 118.4(3) . . ?
C5B C4B C3B 120.0(3) . . ?
C4B C5B C6B 119.6(3) . . ?
C7B C6B C5B 121.1(3) . . ?
C6B C7B C2B 119.0(3) . . ?
N1C O1C Fe1 110.86(15) . . ?
C1C O2C Fe1 114.60(17) . . ?
C1C N1C O1C 117.6(2) . . ?
O2C C1C N1C 118.4(2) . . ?
O2C C1C C2C 120.9(2) . . ?
N1C C1C C2C 120.7(2) . . ?
C3C C2C C1C 116.9(2) . . ?
C3C C2C C7C 120.9(3) . . ?
C7C C2C C1C 122.3(3) . . ?
C2C C3C C4C 120.0(3) . . ?
O3C C4C C3C 116.7(3) . . ?
O3C C4C C5C 123.5(3) . . ?
C5C C4C C3C 119.8(3) . . ?
C4C C5C C6C 119.6(3) . . ?
C7C C6C C5C 121.1(3) . . ?
C6C C7C C2C 118.5(3) . . ?
O4 C10 C9 120.9(3) . . ?
O4 C10 C11 122.4(3) . . ?
C11 C10 C9 116.8(3) . . ?
O5 C13 C12 122.6(3) . . ?
O5 C13 C14 122.2(3) . . ?
C12 C13 C14 115.2(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
O3A H3AA O1B 0.84 1.77 2.614(3) 177.7 1_655
O3A H3AA N1B 0.84 2.67 3.429(3) 150.7 1_655
N1A H1A O5 0.88 2.05 2.772(3) 139.1 5_666
O3B H3BA O1C 0.84 1.91 2.746(3) 177.0 5_666
N1B H1B O1A 0.88 1.98 2.833(3) 164.0 5_666
O3C H3CA O3A 0.84 1.87 2.707(3) 170.7 8_755
N1C H1C O4 0.88 1.93 2.775(3) 159.8 2_565

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 O1A N1A C1A 3.5(3) . . . . ?
Fe1 O2A C1A N1A 0.7(3) . . . . ?
Fe1 O2A C1A C2A -178.85(19) . . . . ?
Fe1 O1B N1B C1B 15.6(3) . . . . ?
Fe1 O2B C1B N1B -15.8(3) . . . . ?
Fe1 O2B C1B C2B 165.8(2) . . . . ?
Fe1 O1C N1C C1C 0.9(3) . . . . ?
Fe1 O2C C1C N1C 0.0(3) . . . . ?
Fe1 O2C C1C C2C 179.95(19) . . . . ?
O1A N1A C1A O2A -2.8(4) . . . . ?
O1A N1A C1A C2A 176.7(2) . . . . ?
O2A C1A C2A C3A -176.1(2) . . . . ?
O2A C1A C2A C7A 6.7(4) . . . . ?
O3A C4A C5A C6A 179.7(3) . . . . ?
N1A C1A C2A C3A 4.3(4) . . . . ?
N1A C1A C2A C7A -172.9(3) . . . . ?
C1A C2A C3A C4A -176.5(3) . . . . ?
C1A C2A C7A C6A 176.8(3) . . . . ?
C2A C3A C4A O3A 179.8(2) . . . . ?
C2A C3A C4A C5A -0.3(4) . . . . ?
C3A C2A C7A C6A -0.4(4) . . . . ?
C3A C4A C5A C6A -0.2(4) . . . . ?
C4A C5A C6A C7A 0.4(4) . . . . ?
C5A C6A C7A C2A -0.1(4) . . . . ?
C7A C2A C3A C4A 0.6(4) . . . . ?
O1B N1B C1B O2B 0.2(4) . . . . ?
O1B N1B C1B C2B 178.7(2) . . . . ?
O2B C1B C2B C3B -146.1(3) . . . . ?
O2B C1B C2B C7B 33.8(4) . . . . ?
O3B C4B C5B C6B 179.0(3) . . . . ?
N1B C1B C2B C3B 35.5(4) . . . . ?
N1B C1B C2B C7B -144.6(3) . . . . ?
C1B C2B C3B C4B -178.8(3) . . . . ?
C1B C2B C7B C6B 178.3(3) . . . . ?
C2B C3B C4B O3B -179.4(3) . . . . ?
C2B C3B C4B C5B -0.2(4) . . . . ?
C3B C2B C7B C6B -1.7(4) . . . . ?
C3B C4B C5B C6B -0.3(5) . . . . ?
C4B C5B C6B C7B -0.2(5) . . . . ?
C5B C6B C7B C2B 1.2(5) . . . . ?
C7B C2B C3B C4B 1.2(4) . . . . ?
O1C N1C C1C O2C -0.6(4) . . . . ?
O1C N1C C1C C2C 179.5(2) . . . . ?
O2C C1C C2C C3C -6.4(4) . . . . ?
O2C C1C C2C C7C 173.2(3) . . . . ?
O3C C4C C5C C6C -179.3(3) . . . . ?
N1C C1C C2C C3C 173.6(3) . . . . ?
N1C C1C C2C C7C -6.8(4) . . . . ?
C1C C2C C3C C4C 178.8(2) . . . . ?
C1C C2C C7C C6C -179.3(3) . . . . ?
C2C C3C C4C O3C -179.7(3) . . . . ?
C2C C3C C4C C5C 0.3(4) . . . . ?
C3C C2C C7C C6C 0.3(4) . . . . ?
C3C C4C C5C C6C 0.7(4) . . . . ?
C4C C5C C6C C7C -1.2(5) . . . . ?
C5C C6C C7C C2C 0.7(5) . . . . ?
C7C C2C C3C C4C -0.8(4) . . . . ?

####################################################################### 
# 
# 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_ewor536_c2c
_database_code_depnum_ccdc_archive 'CCDC 1436732'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            '[Fe(salicylic hydroxamate)3]'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H18 Fe N3 O9, 1.5(C3 H6 O)'
_chemical_formula_sum            'C25.50 H27 Fe N3 O10.50'
_chemical_formula_weight         599.35
_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 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   23.1974(8)
_cell_length_b                   13.7678(8)
_cell_length_c                   22.3320(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.575(3)
_cell_angle_gamma                90
_cell_volume                     6720.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.829
_cell_measurement_theta_min      2.192
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0679 before and 0.0510 after correction. 
The Ratio of minimum to maximum transmission is 0.9048. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.043
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4844
_reflns_number_total             6162
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.088
_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)+(0.1382P)²+60.2699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.2701
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C9A-C8A ∼ C9A-C10A ∼ C8C-C9C ∼ C10C-C9C ∼ C9B-C10B ∼
C8B-C9B
 with sigma of 0.01
 O4B-C9B ∼ O4C-C9C ∼ O4A-C9A
 with sigma of 0.01
 C10A-C8A ∼ C10C-C8C ∼ C8B-C10B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) = Uanis(C8A) = Uanis(C10B) = Uanis(C8B) = Uanis(C8C) = Uanis(C10C)
Uanis(C9C) = Uanis(C9B) = Uanis(C9A)
Uanis(C9A) = Uanis(C8A) = Uanis(C10A) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) =
Uanis(C10C) = Uanis(C9C) = Uanis(C8C)
Uanis(O4B) = Uanis(O4A) = Uanis(O4C)
4. Others
 Fixed Sof: O4C(0.5) C8C(0.5) H8CA(0.5) H8CB(0.5) H8CC(0.5) C9C(0.5) C10C(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) O4A(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
 C9A(0.5) C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5) O4B(0.5) C8B(0.5) H8BA(0.5)
 H8BB(0.5) H8BC(0.5) C9B(0.5) C10B(0.5) H10G(0.5) H10H(0.5) H10I(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), N1B(H1B), C4B(H4B),
 C5B(H5B), C6B(H6B), C7B(H7B), N1C(H1C), C4C(H4C), C5C(H5C), C6C(H6C), C7C(H7C)
5.b Idealised Me refined as rotating group:
 C8C(H8CA,H8CB,H8CC), C10C(H10A,H10B,H10C), C8A(H8AA,H8AB,H8AC), C10A(H10D,
 H10E,H10F), C8B(H8BA,H8BB,H8BC), C10B(H10G,H10H,H10I)
5.c Idealised tetrahedral OH refined as rotating group:
 O3A(H3A), O3B(H3B), O3C(H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.34917(4) 0.50069(5) 0.55376(3) 0.0269(3) Uani 1 1 d . . . . .
O1A O 0.26510(17) 0.4579(3) 0.49989(17) 0.0302(8) Uani 1 1 d . . . . .
O2A O 0.33195(18) 0.3952(3) 0.60766(16) 0.0318(8) Uani 1 1 d . . . . .
O3A O 0.17099(18) 0.2370(3) 0.53639(17) 0.0317(8) Uani 1 1 d . . . . .
H3A H 0.1500 0.1870 0.5229 0.048 Uiso 1 1 calc GR . . . .
N1A N 0.2445(2) 0.3822(3) 0.5276(2) 0.0274(9) Uani 1 1 d . . . . .
H1A H 0.2087 0.3549 0.5087 0.033 Uiso 1 1 calc R . . . .
C1A C 0.2807(3) 0.3526(4) 0.5833(2) 0.0279(11) Uani 1 1 d . . . . .
C2A C 0.2625(3) 0.2756(4) 0.6198(2) 0.0285(11) Uani 1 1 d . . . . .
C3A C 0.2088(3) 0.2216(4) 0.5966(2) 0.0274(11) Uani 1 1 d . . . . .
C4A C 0.1947(3) 0.1534(4) 0.6365(3) 0.0337(12) Uani 1 1 d . . . . .
H4A H 0.1584 0.1159 0.6213 0.040 Uiso 1 1 calc R . . . .
C5A C 0.2341(3) 0.1413(4) 0.6980(3) 0.0385(14) Uani 1 1 d . . . . .
H5A H 0.2238 0.0963 0.7250 0.046 Uiso 1 1 calc R . . . .
C6A C 0.2879(3) 0.1927(4) 0.7210(3) 0.0432(15) Uani 1 1 d . . . . .
H6A H 0.3148 0.1824 0.7632 0.052 Uiso 1 1 calc R . . . .
C7A C 0.3024(3) 0.2598(4) 0.6819(3) 0.0368(13) Uani 1 1 d . . . . .
H7A H 0.3396 0.2952 0.6972 0.044 Uiso 1 1 calc R . . . .
O1B O 0.38944(16) 0.4260(3) 0.50168(16) 0.0291(8) Uani 1 1 d . . . . .
O2B O 0.43735(18) 0.5000(3) 0.61209(18) 0.0314(8) Uani 1 1 d . . . . .
O3B O 0.56547(18) 0.3758(3) 0.54385(17) 0.0318(8) Uani 1 1 d . . . . .
H3B H 0.5962 0.3717 0.5320 0.048 Uiso 1 1 calc GR . . . .
N1B N 0.4513(2) 0.4183(3) 0.5330(2) 0.0275(9) Uani 1 1 d . . . . .
H1B H 0.4752 0.3886 0.5154 0.033 Uiso 1 1 calc R . . . .
C1B C 0.4738(2) 0.4567(4) 0.5898(2) 0.0273(11) Uani 1 1 d . . . . .
C2B C 0.5390(2) 0.4465(4) 0.6281(2) 0.0269(11) Uani 1 1 d . . . . .
C3B C 0.5832(2) 0.4069(4) 0.6049(2) 0.0271(11) Uani 1 1 d . . . . .
C4B C 0.6436(3) 0.3994(4) 0.6450(3) 0.0321(12) Uani 1 1 d . . . . .
H4B H 0.6738 0.3736 0.6293 0.039 Uiso 1 1 calc R . . . .
C5B C 0.6599(3) 0.4294(4) 0.7079(3) 0.0359(13) Uani 1 1 d . . . . .
H5B H 0.7011 0.4226 0.7351 0.043 Uiso 1 1 calc R . . . .
C6B C 0.6169(3) 0.4692(4) 0.7312(3) 0.0361(13) Uani 1 1 d . . . . .
H6B H 0.6283 0.4904 0.7741 0.043 Uiso 1 1 calc R . . . .
C7B C 0.5571(3) 0.4775(4) 0.6911(3) 0.0336(12) Uani 1 1 d . . . . .
H7B H 0.5275 0.5050 0.7069 0.040 Uiso 1 1 calc R . . . .
O1C O 0.34270(18) 0.6197(3) 0.50089(16) 0.0292(8) Uani 1 1 d . . . . .
O2C O 0.33334(17) 0.6038(3) 0.61134(16) 0.0292(8) Uani 1 1 d . . . . .
O3C O 0.30246(18) 0.8845(3) 0.54164(16) 0.0300(8) Uani 1 1 d . . . . .
H3C H 0.2800 0.9334 0.5290 0.045 Uiso 1 1 calc GR . . . .
N1C N 0.3329(2) 0.7013(3) 0.53163(19) 0.0251(9) Uani 1 1 d . . . . .
H1C H 0.3292 0.7592 0.5140 0.030 Uiso 1 1 calc R . . . .
C1C C 0.3292(2) 0.6886(4) 0.5891(2) 0.0242(10) Uani 1 1 d . . . . .
C2C C 0.3228(2) 0.7728(4) 0.6275(2) 0.0237(10) Uani 1 1 d . . . . .
C3C C 0.3097(2) 0.8673(4) 0.6038(2) 0.0254(10) Uani 1 1 d . . . . .
C4C C 0.3061(3) 0.9421(4) 0.6445(3) 0.0361(13) Uani 1 1 d . . . . .
H4C H 0.2966 1.0063 0.6286 0.043 Uiso 1 1 calc R . . . .
C5C C 0.3162(3) 0.9227(4) 0.7080(3) 0.0375(13) Uani 1 1 d . . . . .
H5C H 0.3149 0.9743 0.7358 0.045 Uiso 1 1 calc R . . . .
C6C C 0.3283(3) 0.8297(4) 0.7315(3) 0.0376(13) Uani 1 1 d . . . . .
H6C H 0.3343 0.8169 0.7750 0.045 Uiso 1 1 calc R . . . .
C7C C 0.3316(3) 0.7557(4) 0.6917(2) 0.0324(12) Uani 1 1 d . . . . .
H7C H 0.3401 0.6916 0.7080 0.039 Uiso 1 1 calc R . . . .
O4C O 0.6755(6) 0.1847(9) 0.5776(5) 0.0726(18) Uani 0.5 1 d D . P . .
C8C C 0.6886(8) 0.0347(12) 0.6243(8) 0.0746(16) Uani 0.5 1 d D . P . .
H8CA H 0.7248 0.0240 0.6118 0.112 Uiso 0.5 1 calc GR . P . .
H8CB H 0.6633 -0.0240 0.6155 0.112 Uiso 0.5 1 calc GR . P . .
H8CC H 0.7015 0.0496 0.6698 0.112 Uiso 0.5 1 calc GR . P . .
C9C C 0.6545(6) 0.1132(10) 0.5893(7) 0.0746(16) Uani 0.5 1 d D . P . .
C10C C 0.5999(7) 0.1021(13) 0.5367(8) 0.0746(16) Uani 0.5 1 d D . P . .
H10A H 0.5989 0.0371 0.5184 0.112 Uiso 0.5 1 calc GR . P . .
H10B H 0.5987 0.1512 0.5045 0.112 Uiso 0.5 1 calc GR . P . .
H10C H 0.5645 0.1103 0.5508 0.112 Uiso 0.5 1 calc GR . P . .
O4A O 0.3713(5) 0.1065(9) 0.5743(5) 0.0726(18) Uani 0.5 1 d D . P . .
C8A C 0.4520(8) 0.0413(11) 0.6563(8) 0.0746(16) Uani 0.5 1 d D . P . .
H8AA H 0.4414 0.0423 0.6952 0.112 Uiso 0.5 1 calc GR . P . .
H8AB H 0.4961 0.0517 0.6669 0.112 Uiso 0.5 1 calc GR . P . .
H8AC H 0.4408 -0.0219 0.6353 0.112 Uiso 0.5 1 calc GR . P . .
C9A C 0.4190(7) 0.1172(10) 0.6141(8) 0.0746(16) Uani 0.5 1 d D . P . .
C10A C 0.4440(8) 0.2124(10) 0.6202(9) 0.0746(16) Uani 0.5 1 d D . P . .
H10D H 0.4608 0.2298 0.6653 0.112 Uiso 0.5 1 calc GR . P . .
H10E H 0.4118 0.2586 0.5980 0.112 Uiso 0.5 1 calc GR . P . .
H10F H 0.4767 0.2144 0.6016 0.112 Uiso 0.5 1 calc GR . P . .
O4B O 0.4672(6) 0.3245(8) 0.4241(5) 0.0726(18) Uani 0.5 1 d D . P . .
C8B C 0.4524(8) 0.1660(11) 0.4056(8) 0.0746(16) Uani 0.5 1 d D . P . .
H8BA H 0.4682 0.1482 0.4507 0.112 Uiso 0.5 1 calc GR . P . .
H8BB H 0.4637 0.1160 0.3804 0.112 Uiso 0.5 1 calc GR . P . .
H8BC H 0.4077 0.1714 0.3919 0.112 Uiso 0.5 1 calc GR . P . .
C9B C 0.4780(8) 0.2577(10) 0.3966(7) 0.0746(16) Uani 0.5 1 d D . P . .
C10B C 0.5006(8) 0.2684(13) 0.3443(8) 0.0746(16) Uani 0.5 1 d D . P . .
H10G H 0.5140 0.2051 0.3338 0.112 Uiso 0.5 1 calc GR . P . .
H10H H 0.5352 0.3136 0.3563 0.112 Uiso 0.5 1 calc GR . P . .
H10I H 0.4680 0.2939 0.3073 0.112 Uiso 0.5 1 calc GR . P . .


_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 O1A 2.006(4) . ?
Fe1 O2A 2.010(4) . ?
Fe1 O1B 2.003(3) . ?
Fe1 O2B 2.024(4) . ?
Fe1 O1C 1.995(3) . ?
Fe1 O2C 2.029(3) . ?
O1A N1A 1.376(5) . ?
O2A C1A 1.274(7) . ?
O3A C3A 1.354(6) . ?
N1A C1A 1.311(7) . ?
C1A C2A 1.481(7) . ?
C2A C3A 1.392(8) . ?
C2A C7A 1.402(8) . ?
C3A C4A 1.407(7) . ?
C4A C5A 1.381(8) . ?
C5A C6A 1.375(9) . ?
C6A C7A 1.389(8) . ?
O1B N1B 1.374(6) . ?
O2B C1B 1.264(6) . ?
O3B C3B 1.354(6) . ?
N1B C1B 1.311(7) . ?
C1B C2B 1.474(8) . ?
C2B C3B 1.406(7) . ?
C2B C7B 1.394(8) . ?
C3B C4B 1.390(8) . ?
C4B C5B 1.389(8) . ?
C5B C6B 1.385(8) . ?
C6B C7B 1.380(8) . ?
O1C N1C 1.376(5) . ?
O2C C1C 1.260(6) . ?
O3C C3C 1.363(6) . ?
N1C C1C 1.327(6) . ?
C1C C2C 1.479(7) . ?
C2C C3C 1.400(7) . ?
C2C C7C 1.396(7) . ?
C3C C4C 1.394(7) . ?
C4C C5C 1.384(8) . ?
C5C C6C 1.377(8) . ?
C6C C7C 1.372(8) . ?
O4C C9C 1.167(13) . ?
C8C C9C 1.411(11) . ?
C9C C10C 1.417(11) . ?
O4A C9A 1.173(13) . ?
C8A C9A 1.443(11) . ?
C9A C10A 1.421(11) . ?
O4B C9B 1.178(13) . ?
C8B C9B 1.438(11) . ?
C9B C10B 1.437(11) . ?

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
O1A Fe1 O2A 78.39(14) . . ?
O1A Fe1 O2B 162.61(15) . . ?
O1A Fe1 O2C 103.85(15) . . ?
O2A Fe1 O2B 88.38(15) . . ?
O2A Fe1 O2C 90.65(15) . . ?
O1B Fe1 O1A 92.85(15) . . ?
O1B Fe1 O2A 101.63(15) . . ?
O1B Fe1 O2B 78.68(14) . . ?
O1B Fe1 O2C 161.03(16) . . ?
O2B Fe1 O2C 87.36(15) . . ?
O1C Fe1 O1A 91.20(15) . . ?
O1C Fe1 O2A 163.13(16) . . ?
O1C Fe1 O1B 92.02(14) . . ?
O1C Fe1 O2B 104.14(16) . . ?
O1C Fe1 O2C 78.88(14) . . ?
N1A O1A Fe1 111.5(3) . . ?
C1A O2A Fe1 114.9(3) . . ?
C1A N1A O1A 117.0(4) . . ?
O2A C1A N1A 118.1(5) . . ?
O2A C1A C2A 119.5(5) . . ?
N1A C1A C2A 122.4(5) . . ?
C3A C2A C1A 124.1(5) . . ?
C3A C2A C7A 119.7(5) . . ?
C7A C2A C1A 116.1(5) . . ?
O3A C3A C2A 119.1(4) . . ?
O3A C3A C4A 121.5(5) . . ?
C2A C3A C4A 119.3(5) . . ?
C5A C4A C3A 119.6(5) . . ?
C6A C5A C4A 121.7(5) . . ?
C5A C6A C7A 119.2(6) . . ?
C6A C7A C2A 120.5(6) . . ?
N1B O1B Fe1 110.8(3) . . ?
C1B O2B Fe1 114.4(3) . . ?
C1B N1B O1B 118.1(4) . . ?
O2B C1B N1B 118.0(5) . . ?
O2B C1B C2B 120.6(5) . . ?
N1B C1B C2B 121.4(5) . . ?
C3B C2B C1B 123.9(5) . . ?
C7B C2B C1B 117.4(5) . . ?
C7B C2B C3B 118.7(5) . . ?
O3B C3B C2B 118.7(5) . . ?
O3B C3B C4B 121.7(5) . . ?
C4B C3B C2B 119.5(5) . . ?
C5B C4B C3B 120.3(5) . . ?
C6B C5B C4B 120.8(6) . . ?
C7B C6B C5B 118.8(5) . . ?
C6B C7B C2B 121.8(5) . . ?
N1C O1C Fe1 111.6(3) . . ?
C1C O2C Fe1 113.9(3) . . ?
C1C N1C O1C 116.7(4) . . ?
O2C C1C N1C 118.9(4) . . ?
O2C C1C C2C 120.5(4) . . ?
N1C C1C C2C 120.6(4) . . ?
C3C C2C C1C 124.1(4) . . ?
C7C C2C C1C 117.0(4) . . ?
C7C C2C C3C 118.9(5) . . ?
O3C C3C C2C 119.0(4) . . ?
O3C C3C C4C 121.4(5) . . ?
C4C C3C C2C 119.6(5) . . ?
C5C C4C C3C 119.9(5) . . ?
C6C C5C C4C 120.9(5) . . ?
C7C C6C C5C 119.4(5) . . ?
C6C C7C C2C 121.3(5) . . ?
O4C C9C C8C 124.8(15) . . ?
O4C C9C C10C 103.3(13) . . ?
C8C C9C C10C 123.8(13) . . ?
O4A C9A C8A 124.2(13) . . ?
O4A C9A C10A 116.1(13) . . ?
C10A C9A C8A 119.7(12) . . ?
O4B C9B C8B 116.2(14) . . ?
O4B C9B C10B 122.8(14) . . ?
C10B C9B C8B 118.9(12) . . ?

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
O3A H3A O1B 0.84 1.79 2.631(5) 175.0 7_556
O3A H3A N1B 0.84 2.69 3.475(6) 157.3 7_556
N1A H1A O3A 0.88 2.04 2.677(6) 128.9 .
N1A H1A O4A 0.88 2.20 2.885(12) 133.9 7_556
C4A H4A O1B 0.95 2.66 3.239(7) 120.1 7_556
O3B H3B O1C 0.84 1.81 2.639(5) 170.7 5_666
N1B H1B O3B 0.88 1.98 2.643(6) 130.8 .
N1B H1B O4B 0.88 2.17 2.885(12) 137.7 .
O3C H3C O1A 0.84 1.82 2.655(5) 176.7 7_566
N1C H1C O3C 0.88 2.00 2.648(5) 129.5 .
N1C H1C O4C 0.88 2.16 2.852(11) 135.7 5_666

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 O1A N1A C1A 1.7(5) . . . . ?
Fe1 O2A C1A N1A -1.4(6) . . . . ?
Fe1 O2A C1A C2A -178.3(3) . . . . ?
Fe1 O1B N1B C1B 1.6(5) . . . . ?
Fe1 O2B C1B N1B 0.3(6) . . . . ?
Fe1 O2B C1B C2B -177.3(3) . . . . ?
Fe1 O1C N1C C1C -0.2(5) . . . . ?
Fe1 O2C C1C N1C 2.6(6) . . . . ?
Fe1 O2C C1C C2C -175.0(4) . . . . ?
O1A N1A C1A O2A -0.2(7) . . . . ?
O1A N1A C1A C2A 176.5(4) . . . . ?
O2A C1A C2A C3A -177.1(5) . . . . ?
O2A C1A C2A C7A 4.4(7) . . . . ?
O3A C3A C4A C5A -178.8(5) . . . . ?
N1A C1A C2A C3A 6.2(8) . . . . ?
N1A C1A C2A C7A -172.3(5) . . . . ?
C1A C2A C3A O3A 2.2(8) . . . . ?
C1A C2A C3A C4A -176.9(5) . . . . ?
C1A C2A C7A C6A 176.7(5) . . . . ?
C2A C3A C4A C5A 0.3(8) . . . . ?
C3A C2A C7A C6A -1.8(8) . . . . ?
C3A C4A C5A C6A -1.6(9) . . . . ?
C4A C5A C6A C7A 1.2(9) . . . . ?
C5A C6A C7A C2A 0.5(9) . . . . ?
C7A C2A C3A O3A -179.5(5) . . . . ?
C7A C2A C3A C4A 1.4(8) . . . . ?
O1B N1B C1B O2B -1.2(7) . . . . ?
O1B N1B C1B C2B 176.3(4) . . . . ?
O2B C1B C2B C3B -174.4(5) . . . . ?
O2B C1B C2B C7B 6.4(7) . . . . ?
O3B C3B C4B C5B -178.2(5) . . . . ?
N1B C1B C2B C3B 8.1(8) . . . . ?
N1B C1B C2B C7B -171.1(5) . . . . ?
C1B C2B C3B O3B 0.0(7) . . . . ?
C1B C2B C3B C4B -179.3(5) . . . . ?
C1B C2B C7B C6B 178.6(5) . . . . ?
C2B C3B C4B C5B 1.1(8) . . . . ?
C3B C2B C7B C6B -0.7(8) . . . . ?
C3B C4B C5B C6B -1.5(8) . . . . ?
C4B C5B C6B C7B 0.8(9) . . . . ?
C5B C6B C7B C2B 0.3(9) . . . . ?
C7B C2B C3B O3B 179.3(5) . . . . ?
C7B C2B C3B C4B 0.0(7) . . . . ?
O1C N1C C1C O2C -1.7(7) . . . . ?
O1C N1C C1C C2C 176.0(4) . . . . ?
O2C C1C C2C C3C -171.1(5) . . . . ?
O2C C1C C2C C7C 10.3(7) . . . . ?
O3C C3C C4C C5C -177.3(5) . . . . ?
N1C C1C C2C C3C 11.3(8) . . . . ?
N1C C1C C2C C7C -167.3(5) . . . . ?
C1C C2C C3C O3C -0.1(8) . . . . ?
C1C C2C C3C C4C -178.4(5) . . . . ?
C1C C2C C7C C6C 178.2(5) . . . . ?
C2C C3C C4C C5C 1.0(8) . . . . ?
C3C C2C C7C C6C -0.5(8) . . . . ?
C3C C4C C5C C6C -1.8(9) . . . . ?
C4C C5C C6C C7C 1.5(9) . . . . ?
C5C C6C C7C C2C -0.3(9) . . . . ?
C7C C2C C3C O3C 178.5(5) . . . . ?
C7C C2C C3C C4C 0.2(8) . . . . ?

####################################################################### 
# 
# 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_ewor500_p21c
_database_code_depnum_ccdc_archive 'CCDC 1436733'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            '[Fe(cinammic hydroxamate)3]'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H24 Fe N3 O6, C1.2 H4.4 O, 0.3(C2 H6 O)'
_chemical_formula_sum            'C28.80 H30.20 Fe N3 O7.30'
_chemical_formula_weight         591.01
_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 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0853(15)
_cell_length_b                   28.696(3)
_cell_length_c                   7.0062(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.758(3)
_cell_angle_gamma                90
_cell_volume                     3211.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.187
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1159 before and 0.0760 after correction. 
The Ratio of minimum to maximum transmission is 0.9075. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            72071
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4202
_reflns_number_total             5869
_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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+6.6742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2C_$1-H3E
 2 with sigma of 0.05
 C4D-C3D ∼ C4C-C3C
 with sigma of 0.01
 C2C-C1C ∼ C2D-C1C
 with sigma of 0.03
 C2D-C3D ∼ C2C-C3C
 with sigma of 0.03
 C10G-C11G ∼ C11F-C10F
 with sigma of 0.01
 O4F-C10G ∼ O4F-C10F
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C3D) = Uanis(C3C)
Uanis(C4D) = Uanis(C4C)
Uanis(C2D) = Uanis(C2C)
Uanis(C8D) = Uanis(C8C)
Uanis(C7D) = Uanis(C7C)
Uanis(C5D) = Uanis(C5C)
4. Others
 Sof(C2D)=Sof(H2D)=Sof(C3D)=Sof(H3D)=Sof(C4D)=Sof(C5D)=Sof(H5D)=Sof(C6D)=
 Sof(H6D)=Sof(C7D)=Sof(H7D)=Sof(C8D)=Sof(H8D)=Sof(C9D)=Sof(H9D)=1-FVAR(1)
 Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C4C)=Sof(C5C)=Sof(H5C)=Sof(C6C)=
 Sof(H6C)=Sof(C7C)=Sof(H7C)=Sof(C8C)=Sof(H8C)=Sof(C9C)=Sof(H9C)=FVAR(1)
 Fixed Sof: O4F(0.6) C10F(0.4) H10A(0.4) H10B(0.4) C11F(0.4) H11A(0.4)
 H11B(0.4) H11C(0.4) C10G(0.2) H10C(0.2) H10D(0.2) C11G(0.2) H11D(0.2)
 H11E(0.2) H11F(0.2) O4H(0.4) H4H(0.4) O3E(0.3) H3E(0.3) C10E(0.3) H10E(0.3)
 H10F(0.3) C11E(0.3) H11G(0.3) H11H(0.3) H11I(0.3)
5.a Free rotating group:
 O4H(H4F,H4H)
5.b Secondary CH2 refined with riding coordinates:
 C10F(H10A,H10B), C10G(H10C,H10D), C10E(H10E,H10F)
5.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A),
 C9A(H9A), N1B(H1B), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B),
  C9B(H9B), N1C(H1C), C2C(H2C), C3C(H3C), C5C(H5C), C6C(H6C), C7C(H7C),
 C8C(H8C), C9C(H9C), C2D(H2D), C3D(H3D), C5D(H5D), C6D(H6D), C7D(H7D), C8D(H8D),
  C9D(H9D)
5.d Idealised Me refined as rotating group:
 C11F(H11A,H11B,H11C), C11G(H11D,H11E,H11F), C11E(H11G,H11H,H11I)
5.e Idealised tetrahedral OH refined as rotating group:
 O3E(H3E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.26715(4) 0.34439(2) 0.64333(9) 0.0219(2) Uani 1 1 d . . . . .
O1A O 0.2417(2) 0.28042(10) 0.7154(4) 0.0282(7) Uani 1 1 d . . . . .
O2A O 0.3848(2) 0.32043(10) 0.7215(4) 0.0254(7) Uani 1 1 d . . . . .
N1A N 0.3124(2) 0.25703(13) 0.7835(5) 0.0269(9) Uani 1 1 d . . . . .
H1A H 0.3096 0.2283 0.8262 0.032 Uiso 1 1 calc R . . . .
C1A C 0.3848(3) 0.27812(15) 0.7844(6) 0.0233(10) Uani 1 1 d . . . . .
C2A C 0.4600(3) 0.25297(15) 0.8544(6) 0.0258(11) Uani 1 1 d . . . . .
H2A H 0.4554 0.2215 0.8938 0.031 Uiso 1 1 calc R . . . .
C3A C 0.5362(3) 0.27246(16) 0.8657(6) 0.0293(11) Uani 1 1 d . . . . .
H3A H 0.5385 0.3044 0.8304 0.035 Uiso 1 1 calc R . . . .
C4A C 0.6160(3) 0.24957(17) 0.9268(6) 0.0311(11) Uani 1 1 d . . . . .
C5A C 0.6247(3) 0.20138(19) 0.9361(7) 0.0380(13) Uani 1 1 d . . . . .
H5A H 0.5773 0.1820 0.9038 0.046 Uiso 1 1 calc R . . . .
C6A C 0.7019(4) 0.1816(2) 0.9919(8) 0.0482(15) Uani 1 1 d . . . . .
H6A H 0.7073 0.1487 0.9956 0.058 Uiso 1 1 calc R . . . .
C7A C 0.7711(4) 0.2090(2) 1.0422(9) 0.0559(17) Uani 1 1 d . . . . .
H7A H 0.8239 0.1949 1.0814 0.067 Uiso 1 1 calc R . . . .
C8A C 0.7640(4) 0.2566(2) 1.0356(8) 0.0504(15) Uani 1 1 d . . . . .
H8A H 0.8115 0.2756 1.0723 0.061 Uiso 1 1 calc R . . . .
C9A C 0.6872(3) 0.2770(2) 0.9753(7) 0.0401(13) Uani 1 1 d . . . . .
H9A H 0.6829 0.3100 0.9669 0.048 Uiso 1 1 calc R . . . .
O1B O 0.2394(2) 0.36954(10) 0.8944(4) 0.0283(8) Uani 1 1 d . . . . .
O2B O 0.3114(2) 0.41195(10) 0.6353(4) 0.0255(7) Uani 1 1 d . . . . .
N1B N 0.2712(2) 0.41346(13) 0.9296(5) 0.0265(9) Uani 1 1 d . . . . .
H1B H 0.2663 0.4277 1.0390 0.032 Uiso 1 1 calc R . . . .
C1B C 0.3091(3) 0.43372(15) 0.7959(6) 0.0225(10) Uani 1 1 d . . . . .
C2B C 0.3480(3) 0.47810(14) 0.8401(6) 0.0239(10) Uani 1 1 d . . . . .
H2B H 0.3429 0.4918 0.9616 0.029 Uiso 1 1 calc R . . . .
C3B C 0.3911(3) 0.50095(15) 0.7178(6) 0.0238(10) Uani 1 1 d . . . . .
H3B H 0.3889 0.4884 0.5917 0.029 Uiso 1 1 calc R . . . .
C4B C 0.4412(3) 0.54297(14) 0.7567(6) 0.0224(10) Uani 1 1 d . . . . .
C5B C 0.4570(3) 0.56209(15) 0.9413(7) 0.0271(11) Uani 1 1 d . . . . .
H5B H 0.4326 0.5483 1.0447 0.033 Uiso 1 1 calc R . . . .
C6B C 0.5079(3) 0.60101(16) 0.9747(7) 0.0311(11) Uani 1 1 d . . . . .
H6B H 0.5181 0.6136 1.1007 0.037 Uiso 1 1 calc R . . . .
C7B C 0.5438(3) 0.62141(16) 0.8269(7) 0.0317(12) Uani 1 1 d . . . . .
H7B H 0.5786 0.6480 0.8508 0.038 Uiso 1 1 calc R . . . .
C8B C 0.5292(3) 0.60328(16) 0.6437(8) 0.0328(12) Uani 1 1 d . . . . .
H8B H 0.5545 0.6172 0.5418 0.039 Uiso 1 1 calc R . . . .
C9B C 0.4773(3) 0.56454(16) 0.6082(7) 0.0298(11) Uani 1 1 d . . . . .
H9B H 0.4664 0.5527 0.4811 0.036 Uiso 1 1 calc R . . . .
O1C O 0.28432(18) 0.33587(9) 0.3673(4) 0.0196(7) Uani 1 1 d . . . . .
O2C O 0.14928(19) 0.35444(10) 0.5156(4) 0.0263(7) Uani 1 1 d D . . . .
N1C N 0.2109(2) 0.34313(12) 0.2514(5) 0.0207(8) Uani 1 1 d . . . . .
H1C H 0.2092 0.3414 0.1256 0.025 Uiso 1 1 calc R . . . .
C1C C 0.1431(3) 0.35279(14) 0.3315(6) 0.0212(10) Uani 1 1 d D . . . .
C2C C 0.0681(5) 0.3629(5) 0.2000(15) 0.024(2) Uani 0.756(13) 1 d D . P A 1
H2C H 0.0710 0.3615 0.0655 0.029 Uiso 0.756(13) 1 calc R . P A 1
C3C C -0.0043(6) 0.3739(5) 0.2629(12) 0.027(2) Uani 0.756(13) 1 d D . P A 1
H3C H -0.0037 0.3754 0.3985 0.032 Uiso 0.756(13) 1 calc R . P A 1
C4C C -0.0841(5) 0.3838(3) 0.1505(13) 0.032(2) Uani 0.756(13) 1 d D . P A 1
C5C C -0.0966(5) 0.3815(3) -0.0479(15) 0.051(3) Uani 0.756(13) 1 d . . P A 1
H5C H -0.0513 0.3725 -0.1155 0.062 Uiso 0.756(13) 1 calc R . P A 1
C6C C -0.1732(7) 0.3920(4) -0.1512(19) 0.061(3) Uani 0.756(13) 1 d . . P A 1
H6C H -0.1794 0.3911 -0.2877 0.073 Uiso 0.756(13) 1 calc R . P A 1
C7C C -0.2393(6) 0.4035(4) -0.0576(19) 0.053(3) Uani 0.756(13) 1 d . . P A 1
H7C H -0.2914 0.4109 -0.1294 0.064 Uiso 0.756(13) 1 calc R . P A 1
C8C C -0.2323(8) 0.4046(5) 0.1350(19) 0.064(5) Uani 0.756(13) 1 d . . P A 1
H8C H -0.2797 0.4112 0.1993 0.077 Uiso 0.756(13) 1 calc R . P A 1
C9C C -0.1532(6) 0.3959(4) 0.2420(16) 0.054(3) Uani 0.756(13) 1 d . . P A 1
H9C H -0.1475 0.3983 0.3781 0.065 Uiso 0.756(13) 1 calc R . P A 1
C2D C 0.0592(16) 0.357(2) 0.232(5) 0.024(2) Uani 0.244(13) 1 d D . P A 2
H2D H 0.0475 0.3476 0.1020 0.029 Uiso 0.244(13) 1 calc R . P A 2
C3D C -0.001(2) 0.3740(18) 0.325(4) 0.027(2) Uani 0.244(13) 1 d D . P A 2
H3D H 0.0111 0.3791 0.4597 0.032 Uiso 0.244(13) 1 calc R . P A 2
C4D C -0.0840(19) 0.3854(12) 0.233(4) 0.032(2) Uani 0.244(13) 1 d D . P A 2
C5D C -0.111(2) 0.3719(13) 0.060(5) 0.051(3) Uani 0.244(13) 1 d . . P A 2
H5D H -0.0734 0.3541 -0.0048 0.062 Uiso 0.244(13) 1 calc R . P A 2
C6D C -0.189(2) 0.3804(12) -0.040(5) 0.056(9) Uani 0.244(13) 1 d . . P A 2
H6D H -0.2067 0.3679 -0.1636 0.067 Uiso 0.244(13) 1 calc R . P A 2
C7D C -0.238(3) 0.4087(16) 0.059(9) 0.053(3) Uani 0.244(13) 1 d . . P A 2
H7D H -0.2895 0.4200 -0.0047 0.064 Uiso 0.244(13) 1 calc R . P A 2
C8D C -0.215(2) 0.4206(15) 0.239(5) 0.064(5) Uani 0.244(13) 1 d . . P A 2
H8D H -0.2547 0.4364 0.3056 0.077 Uiso 0.244(13) 1 calc R . P A 2
C9D C -0.1343(19) 0.4114(10) 0.341(6) 0.053(9) Uani 0.244(13) 1 d . . P A 2
H9D H -0.1171 0.4219 0.4683 0.063 Uiso 0.244(13) 1 calc R . P A 2
O4F O 0.2549(5) 0.4546(2) 0.2779(10) 0.026(2) Uiso 0.6 1 d D . P . .
C10F C 0.1819(7) 0.4763(4) 0.3066(16) 0.021(2) Uiso 0.4 1 d D . P B 1
H10A H 0.1956 0.5061 0.3743 0.025 Uiso 0.4 1 calc R . P B 1
H10B H 0.1516 0.4566 0.3915 0.025 Uiso 0.4 1 calc R . P B 1
C11F C 0.1281(9) 0.4857(5) 0.136(2) 0.052(4) Uiso 0.4 1 d D . P B 1
H11A H 0.0767 0.5004 0.1690 0.078 Uiso 0.4 1 calc GR . P B 1
H11B H 0.1141 0.4564 0.0676 0.078 Uiso 0.4 1 calc GR . P B 1
H11C H 0.1563 0.5067 0.0540 0.078 Uiso 0.4 1 calc GR . P B 1
C10G C 0.2156(16) 0.4931(6) 0.333(4) 0.038(7) Uiso 0.2 1 d D . P B 2
H10C H 0.2072 0.5147 0.2224 0.046 Uiso 0.2 1 calc R . P B 2
H10D H 0.2534 0.5088 0.4352 0.046 Uiso 0.2 1 calc R . P B 2
C11G C 0.1377(17) 0.4863(12) 0.402(5) 0.064(9) Uiso 0.2 1 d D . P B 2
H11D H 0.1142 0.5166 0.4326 0.096 Uiso 0.2 1 calc GR . P B 2
H11E H 0.1454 0.4671 0.5187 0.096 Uiso 0.2 1 calc GR . P B 2
H11F H 0.0994 0.4706 0.3039 0.096 Uiso 0.2 1 calc GR . P B 2
O4H O 0.2803(7) 0.4571(3) 0.2824(14) 0.018(3) Uiso 0.4 1 d . . P C 3
H4F H 0.2855 0.4400 0.3859 0.027 Uiso 1 1 d G . . C 3
H4H H 0.2352 0.4740 0.2793 0.027 Uiso 0.4 1 d G . P C 3
O3E O 0.0357(7) 0.1870(4) 0.2578(15) 0.030(2) Uiso 0.3 1 d . . P D 1
H3E H 0.0669 0.1812 0.1728 0.046 Uiso 0.3 1 calc DGR . P D 1
C10E C 0.0593(13) 0.2326(7) 0.349(3) 0.049(5) Uiso 0.3 1 d . . P D 1
H10E H 0.0697 0.2554 0.2478 0.059 Uiso 0.3 1 calc R . P D 1
H10F H 0.1118 0.2291 0.4366 0.059 Uiso 0.3 1 calc R . P D 1
C11E C -0.0079(14) 0.2507(8) 0.458(3) 0.061(6) Uiso 0.3 1 d . . P D 1
H11G H 0.0173 0.2688 0.5686 0.091 Uiso 0.3 1 calc GR . P D 1
H11H H -0.0394 0.2245 0.5032 0.091 Uiso 0.3 1 calc GR . P D 1
H11I H -0.0458 0.2707 0.3743 0.091 Uiso 0.3 1 calc GR . P D 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 O1A 1.960(3) . ?
Fe1 O2A 2.028(3) . ?
Fe1 O1B 2.000(3) . ?
Fe1 O2B 2.068(3) . ?
Fe1 O1C 2.001(3) . ?
Fe1 O2C 2.020(3) . ?
O1A N1A 1.358(5) . ?
O2A C1A 1.291(5) . ?
N1A C1A 1.313(6) . ?
C1A C2A 1.444(7) . ?
C2A C3A 1.340(7) . ?
C3A C4A 1.460(7) . ?
C4A C5A 1.390(7) . ?
C4A C9A 1.399(7) . ?
C5A C6A 1.379(8) . ?
C6A C7A 1.374(9) . ?
C7A C8A 1.372(9) . ?
C8A C9A 1.387(8) . ?
O1B N1B 1.371(5) . ?
O2B C1B 1.291(5) . ?
N1B C1B 1.312(5) . ?
C1B C2B 1.437(6) . ?
C2B C3B 1.336(6) . ?
C3B C4B 1.458(6) . ?
C4B C5B 1.400(6) . ?
C4B C9B 1.394(6) . ?
C5B C6B 1.389(6) . ?
C6B C7B 1.374(7) . ?
C7B C8B 1.379(7) . ?
C8B C9B 1.395(7) . ?
O1C N1C 1.368(5) . ?
O2C C1C 1.283(5) . ?
N1C C1C 1.314(6) . ?
C1C C2C 1.458(9) . ?
C1C C2D 1.45(2) . ?
C2C C3C 1.330(9) . ?
C3C C4C 1.453(9) . ?
C4C C5C 1.383(11) . ?
C4C C9C 1.391(13) . ?
C5C C6C 1.387(13) . ?
C6C C7C 1.354(16) . ?
C7C C8C 1.341(15) . ?
C8C C9C 1.421(16) . ?
C2D C3D 1.32(3) . ?
C3D C4D 1.452(12) . ?
C4D C5D 1.30(4) . ?
C4D C9D 1.39(4) . ?
C5D C6D 1.38(5) . ?
C6D C7D 1.37(7) . ?
C7D C8D 1.32(7) . ?
C8D C9D 1.43(5) . ?
O4F C10F 1.365(12) . ?
O4F C10G 1.354(14) . ?
C10F C11F 1.415(17) . ?
C10G C11G 1.409(19) . ?
O3E C10E 1.49(2) . ?
C10E C11E 1.49(3) . ?

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
O1A Fe1 O2A 80.20(13) . . ?
O1A Fe1 O1B 92.09(13) . . ?
O1A Fe1 O2B 165.47(13) . . ?
O1A Fe1 O1C 101.03(12) . . ?
O1A Fe1 O2C 91.95(13) . . ?
O2A Fe1 O2B 90.69(12) . . ?
O1B Fe1 O2A 100.51(13) . . ?
O1B Fe1 O2B 78.37(11) . . ?
O1B Fe1 O1C 164.79(12) . . ?
O1B Fe1 O2C 92.49(13) . . ?
O1C Fe1 O2A 89.37(12) . . ?
O1C Fe1 O2B 90.07(11) . . ?
O1C Fe1 O2C 79.53(12) . . ?
O2C Fe1 O2A 164.99(12) . . ?
O2C Fe1 O2B 99.33(13) . . ?
N1A O1A Fe1 111.2(2) . . ?
C1A O2A Fe1 111.9(3) . . ?
C1A N1A O1A 118.7(4) . . ?
O2A C1A N1A 117.9(4) . . ?
O2A C1A C2A 123.5(4) . . ?
N1A C1A C2A 118.6(4) . . ?
C3A C2A C1A 122.3(4) . . ?
C2A C3A C4A 126.5(4) . . ?
C5A C4A C3A 122.8(5) . . ?
C5A C4A C9A 118.3(5) . . ?
C9A C4A C3A 118.9(5) . . ?
C6A C5A C4A 120.3(5) . . ?
C7A C6A C5A 120.9(6) . . ?
C8A C7A C6A 119.9(6) . . ?
C7A C8A C9A 120.0(6) . . ?
C8A C9A C4A 120.7(5) . . ?
N1B O1B Fe1 111.9(2) . . ?
C1B O2B Fe1 112.6(3) . . ?
C1B N1B O1B 118.3(3) . . ?
O2B C1B N1B 118.1(4) . . ?
O2B C1B C2B 124.1(4) . . ?
N1B C1B C2B 117.8(4) . . ?
C3B C2B C1B 122.8(4) . . ?
C2B C3B C4B 127.1(4) . . ?
C5B C4B C3B 122.2(4) . . ?
C9B C4B C3B 119.8(4) . . ?
C9B C4B C5B 118.0(4) . . ?
C6B C5B C4B 120.7(4) . . ?
C7B C6B C5B 120.5(5) . . ?
C6B C7B C8B 120.0(4) . . ?
C7B C8B C9B 119.9(5) . . ?
C4B C9B C8B 120.9(5) . . ?
N1C O1C Fe1 110.3(2) . . ?
C1C O2C Fe1 113.5(3) . . ?
C1C N1C O1C 118.8(3) . . ?
O2C C1C N1C 117.8(4) . . ?
O2C C1C C2C 126.1(6) . . ?
O2C C1C C2D 115.9(16) . . ?
N1C C1C C2C 116.0(5) . . ?
N1C C1C C2D 125.9(16) . . ?
C3C C2C C1C 121.9(8) . . ?
C2C C3C C4C 128.3(7) . . ?
C5C C4C C3C 123.3(7) . . ?
C5C C4C C9C 116.5(8) . . ?
C9C C4C C3C 120.2(8) . . ?
C4C C5C C6C 122.0(9) . . ?
C7C C6C C5C 120.0(11) . . ?
C8C C7C C6C 121.0(11) . . ?
C7C C8C C9C 119.4(10) . . ?
C4C C9C C8C 121.1(10) . . ?
C3D C2D C1C 119(3) . . ?
C2D C3D C4D 124(3) . . ?
C5D C4D C3D 123(3) . . ?
C5D C4D C9D 121(3) . . ?
C9D C4D C3D 116(3) . . ?
C4D C5D C6D 127(3) . . ?
C7D C6D C5D 113(3) . . ?
C8D C7D C6D 121(5) . . ?
C7D C8D C9D 124(4) . . ?
C4D C9D C8D 112(3) . . ?
O4F C10F C11F 114.4(10) . . ?
O4F C10G C11G 117(2) . . ?
O3E C10E C11E 111.3(16) . . ?

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
N1A H1A O1C 0.88 1.91 2.778(5) 166.4 4_566
N1A H1A N1C 0.88 2.61 3.300(5) 136.2 4_566
N1B H1B O4F 0.88 1.87 2.751(8) 176.7 1_556
N1B H1B O4H 0.88 1.89 2.760(10) 168.0 1_556
N1C H1C O1B 0.88 1.92 2.704(4) 146.9 1_554
N1C H1C N1B 0.88 2.74 3.257(5) 119.3 1_554
O4F H4F O2B 0.95 1.92 2.838(8) 160.7 .
O4H H4F O2B 0.87 1.92 2.784(10) 168.7 .
O3E H3E O2C 0.84 2.09 2.891(11) 160.2 4_565

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 O1A N1A C1A -2.9(5) . . . . ?
Fe1 O2A C1A N1A 2.0(5) . . . . ?
Fe1 O2A C1A C2A -178.3(3) . . . . ?
Fe1 O1B N1B C1B 4.1(5) . . . . ?
Fe1 O2B C1B N1B -8.1(5) . . . . ?
Fe1 O2B C1B C2B 169.7(4) . . . . ?
Fe1 O1C N1C C1C -1.8(4) . . . . ?
Fe1 O2C C1C N1C 2.8(5) . . . . ?
Fe1 O2C C1C C2C -174.1(7) . . . . ?
Fe1 O2C C1C C2D 176(3) . . . . ?
O1A N1A C1A O2A 0.6(6) . . . . ?
O1A N1A C1A C2A -179.1(3) . . . . ?
O2A C1A C2A C3A 2.4(7) . . . . ?
N1A C1A C2A C3A -177.9(4) . . . . ?
C1A C2A C3A C4A -177.4(4) . . . . ?
C2A C3A C4A C5A 16.5(7) . . . . ?
C2A C3A C4A C9A -164.6(5) . . . . ?
C3A C4A C5A C6A 178.9(5) . . . . ?
C3A C4A C9A C8A 179.5(5) . . . . ?
C4A C5A C6A C7A 1.0(8) . . . . ?
C5A C4A C9A C8A -1.6(8) . . . . ?
C5A C6A C7A C8A -0.5(9) . . . . ?
C6A C7A C8A C9A -1.0(9) . . . . ?
C7A C8A C9A C4A 2.1(9) . . . . ?
C9A C4A C5A C6A 0.0(7) . . . . ?
O1B N1B C1B O2B 2.8(6) . . . . ?
O1B N1B C1B C2B -175.1(4) . . . . ?
O2B C1B C2B C3B -0.5(7) . . . . ?
N1B C1B C2B C3B 177.3(4) . . . . ?
C1B C2B C3B C4B -171.9(4) . . . . ?
C2B C3B C4B C5B 6.9(7) . . . . ?
C2B C3B C4B C9B -175.1(4) . . . . ?
C3B C4B C5B C6B 177.2(4) . . . . ?
C3B C4B C9B C8B -176.5(4) . . . . ?
C4B C5B C6B C7B 0.0(7) . . . . ?
C5B C4B C9B C8B 1.6(7) . . . . ?
C5B C6B C7B C8B 0.1(7) . . . . ?
C6B C7B C8B C9B 0.7(7) . . . . ?
C7B C8B C9B C4B -1.6(7) . . . . ?
C9B C4B C5B C6B -0.8(7) . . . . ?
O1C N1C C1C O2C -0.7(5) . . . . ?
O1C N1C C1C C2C 176.5(7) . . . . ?
O1C N1C C1C C2D -174(3) . . . . ?
O2C C1C C2C C3C -2.0(17) . . . . ?
O2C C1C C2D C3D 18(6) . . . . ?
N1C C1C C2C C3C -178.9(11) . . . . ?
N1C C1C C2D C3D -169(3) . . . . ?
C1C C2C C3C C4C -178.6(11) . . . . ?
C1C C2D C3D C4D 172(4) . . . . ?
C2C C1C C2D C3D -126(15) . . . . ?
C2C C3C C4C C5C 2(2) . . . . ?
C2C C3C C4C C9C -178.5(13) . . . . ?
C3C C4C C5C C6C -178.9(10) . . . . ?
C3C C4C C9C C8C -178.5(12) . . . . ?
C4C C5C C6C C7C -2.0(16) . . . . ?
C5C C4C C9C C8C 0.8(15) . . . . ?
C5C C6C C7C C8C -0.6(17) . . . . ?
C6C C7C C8C C9C 3.2(19) . . . . ?
C7C C8C C9C C4C -3.3(19) . . . . ?
C9C C4C C5C C6C 1.8(15) . . . . ?
C2D C1C C2C C3C 39(11) . . . . ?
C2D C3D C4D C5D 13(7) . . . . ?
C2D C3D C4D C9D -168(5) . . . . ?
C3D C4D C5D C6D 180(4) . . . . ?
C3D C4D C9D C8D -180(3) . . . . ?
C4D C5D C6D C7D 4(6) . . . . ?
C5D C4D C9D C8D 0(5) . . . . ?
C5D C6D C7D C8D -8(6) . . . . ?
C6D C7D C8D C9D 9(7) . . . . ?
C7D C8D C9D C4D -4(6) . . . . ?
C9D C4D C5D C6D 0(6) . . . . ?
C10F O4F C10G C11G 26(2) . . . . ?
C10G O4F C10F C11F 112(3) . . . . ?

####################################################################### 
# 
# 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_ewor373_p-1
_database_code_depnum_ccdc_archive 'CCDC 1436734'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_ewor373_p-1         
;
PROBLEM: Short Inter D-H..H-D       H1B    ..  H3SA    ..       2.05 Ang.
RESPONSE: Solvent hydrogen bonds were not studied!
;
_vrf_PLAT417_ewor373_p-1_2       
;
PROBLEM: Short Inter D-H..H-D       H4SB   ..  H3SA    ..       1.84 Ang.
RESPONSE: Solvent hydrogen bonds were not studied!
;
_vrf_PLAT417_ewor373_p-1_3       
;
PROBLEM: Short Inter D-H..H-D       H4SB   ..  H3SB    ..       2.01 Ang.
RESPONSE: Solvent hydrogen bonds were not studied!
;

# Added during the CSD deposition process: Thursday 12th of November 2015 03:08:20 PM
# end Validation Reply Form

_audit_creation_date             2015-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            '[Fe(eudesmic hydroxamate)3]'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H36 Fe N3 O15, 4(H2 O)'
_chemical_formula_sum            'C30 H44 Fe N3 O19'
_chemical_formula_weight         806.53
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0485(7)
_cell_length_b                   13.2910(7)
_cell_length_c                   13.4446(7)
_cell_angle_alpha                69.9928(19)
_cell_angle_beta                 78.6474(19)
_cell_angle_gamma                68.339(2)
_cell_volume                     1874.03(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.370
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0590 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.9060. 
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.009
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18793
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4992
_reflns_number_total             6846
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'APEX2 v2013.6-2'
_computing_data_collection       'APEX2 v2013.6-2'
_computing_data_reduction        'APEX2 v2013.6-2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+2.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          SQUEEZE
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.25610(4) 0.49735(5) 0.47954(4) 0.01702(16) Uani 1 1 d . . . . .
O1A O 0.1067(2) 0.4928(2) 0.5701(2) 0.0219(6) Uani 1 1 d D . . . .
O2A O 0.1591(2) 0.6641(2) 0.4421(2) 0.0221(6) Uani 1 1 d . . . . .
O3A O -0.3617(2) 0.9436(2) 0.4982(3) 0.0342(7) Uani 1 1 d . . . . .
O4A O -0.2884(2) 1.1214(2) 0.3943(2) 0.0279(7) Uani 1 1 d . . . . .
O5A O -0.0584(2) 1.0982(2) 0.3394(2) 0.0268(6) Uani 1 1 d . . . . .
N1A N 0.0215(3) 0.5975(3) 0.5501(2) 0.0212(7) Uani 1 1 d . . . . .
H1A H -0.0515 0.6068 0.5811 0.025 Uiso 1 1 calc R . . . .
C1A C 0.0508(3) 0.6841(3) 0.4835(3) 0.0188(8) Uani 1 1 d . . . . .
C2A C -0.0380(3) 0.7983(3) 0.4605(3) 0.0206(8) Uani 1 1 d . . . . .
C3A C -0.1598(3) 0.8130(3) 0.4911(3) 0.0252(9) Uani 1 1 d . . . . .
H3A H -0.1857 0.7492 0.5258 0.030 Uiso 1 1 calc R . . . .
C4A C -0.2412(3) 0.9206(3) 0.4706(3) 0.0263(9) Uani 1 1 d . . . . .
C5A C -0.2050(3) 1.0147(3) 0.4183(3) 0.0220(8) Uani 1 1 d . . . . .
C6A C -0.0835(3) 1.0001(3) 0.3883(3) 0.0223(8) Uani 1 1 d . . . . .
C7A C 0.0001(3) 0.8915(3) 0.4079(3) 0.0216(8) Uani 1 1 d . . . . .
H7A H 0.0824 0.8811 0.3856 0.026 Uiso 1 1 calc R . . . .
C8A C -0.4008(3) 0.8495(4) 0.5620(4) 0.0357(11) Uani 1 1 d . . . . .
H8AA H -0.3776 0.7927 0.5240 0.054 Uiso 1 1 calc GR . . . .
H8AB H -0.4881 0.8760 0.5760 0.054 Uiso 1 1 calc GR . . . .
H8AC H -0.3633 0.8157 0.6294 0.054 Uiso 1 1 calc GR . . . .
C9A C -0.3109(4) 1.1742(4) 0.4766(4) 0.0324(10) Uani 1 1 d . . . . .
H9AA H -0.3307 1.1232 0.5446 0.049 Uiso 1 1 calc GR . . . .
H9AB H -0.3782 1.2452 0.4600 0.049 Uiso 1 1 calc GR . . . .
H9AC H -0.2393 1.1901 0.4815 0.049 Uiso 1 1 calc GR . . . .
C10A C 0.0643(3) 1.0898(4) 0.3059(4) 0.0349(11) Uani 1 1 d . . . . .
H10A H 0.1116 1.0530 0.3678 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.0700 1.1658 0.2710 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.0951 1.0447 0.2559 0.052 Uiso 1 1 calc GR . . . .
O1B O 0.2005(2) 0.4477(2) 0.3770(2) 0.0231(6) Uani 1 1 d D . . . .
O2B O 0.3890(2) 0.4981(2) 0.3535(2) 0.0202(6) Uani 1 1 d . . . . .
O3B O 0.5639(2) 0.3082(3) -0.0208(2) 0.0294(7) Uani 1 1 d . . . . .
O4B O 0.7823(2) 0.2872(3) 0.0198(2) 0.0311(7) Uani 1 1 d D . . . .
O5B O 0.8120(2) 0.3553(3) 0.1727(2) 0.0314(7) Uani 1 1 d . . . . .
N1B N 0.2872(3) 0.4205(3) 0.2992(2) 0.0219(7) Uani 1 1 d . . . . .
H1B H 0.2785 0.3863 0.2570 0.026 Uiso 1 1 calc R . . . .
C1B C 0.3839(3) 0.4473(3) 0.2900(3) 0.0177(8) Uani 1 1 d . . . . .
C2B C 0.4862(3) 0.4121(3) 0.2131(3) 0.0192(8) Uani 1 1 d . . . . .
C3B C 0.4699(3) 0.3839(3) 0.1275(3) 0.0199(8) Uani 1 1 d . . . . .
H3B H 0.3918 0.3933 0.1136 0.024 Uiso 1 1 calc R . . . .
C4B C 0.5693(3) 0.3420(3) 0.0626(3) 0.0223(8) Uani 1 1 d . . . . .
C5B C 0.6826(3) 0.3315(3) 0.0826(3) 0.0238(9) Uani 1 1 d . . . . .
C6B C 0.6973(3) 0.3648(3) 0.1659(3) 0.0233(9) Uani 1 1 d . . . . .
C7B C 0.5992(3) 0.4040(3) 0.2319(3) 0.0224(8) Uani 1 1 d . . . . .
H7B H 0.6087 0.4253 0.2895 0.027 Uiso 1 1 calc R . . . .
C8B C 0.4491(4) 0.3096(4) -0.0363(3) 0.0310(10) Uani 1 1 d . . . . .
H8BA H 0.4193 0.2606 0.0277 0.046 Uiso 1 1 calc GR . . . .
H8BB H 0.4565 0.2818 -0.0969 0.046 Uiso 1 1 calc GR . . . .
H8BC H 0.3929 0.3872 -0.0503 0.046 Uiso 1 1 calc GR . . . .
C9B C 0.8479(4) 0.1693(4) 0.0701(4) 0.0470(13) Uani 1 1 d . . . . .
H9BA H 0.8466 0.1567 0.1465 0.070 Uiso 1 1 calc GR . . . .
H9BB H 0.9310 0.1512 0.0392 0.070 Uiso 1 1 calc GR . . . .
H9BC H 0.8104 0.1206 0.0586 0.070 Uiso 1 1 calc GR . . . .
C10B C 0.8334(4) 0.3919(4) 0.2538(4) 0.0367(11) Uani 1 1 d . . . . .
H10D H 0.8061 0.3493 0.3234 0.055 Uiso 1 1 calc GR . . . .
H10E H 0.7895 0.4730 0.2415 0.055 Uiso 1 1 calc GR . . . .
H10F H 0.9194 0.3785 0.2517 0.055 Uiso 1 1 calc GR . . . .
O1C O 0.3590(2) 0.5314(2) 0.5512(2) 0.0195(6) Uani 1 1 d . . . . .
O2C O 0.3372(2) 0.3399(2) 0.5732(2) 0.0212(6) Uani 1 1 d . . . . .
O3C O 0.7709(2) 0.1046(3) 0.8311(2) 0.0347(7) Uani 1 1 d . . . . .
O4C O 0.7038(3) -0.0806(3) 0.8735(3) 0.0465(9) Uani 1 1 d D . . . .
O5C O 0.5070(3) -0.0669(3) 0.8055(3) 0.0448(9) Uani 1 1 d . . . . .
N1C N 0.4351(3) 0.4327(3) 0.6106(2) 0.0197(7) Uani 1 1 d . . . . .
H1C H 0.4927 0.4341 0.6410 0.024 Uiso 1 1 calc R . . . .
C1C C 0.4210(3) 0.3370(3) 0.6214(3) 0.0190(8) Uani 1 1 d . . . . .
C2C C 0.4972(3) 0.2301(3) 0.6891(3) 0.0203(8) Uani 1 1 d . . . . .
C3C C 0.6012(3) 0.2238(3) 0.7261(3) 0.0220(8) Uani 1 1 d . . . . .
H3C H 0.6253 0.2889 0.7075 0.026 Uiso 1 1 calc R . . . .
C4C C 0.6684(3) 0.1207(4) 0.7906(3) 0.0264(9) Uani 1 1 d . . . . .
C5C C 0.6343(4) 0.0247(4) 0.8157(3) 0.0312(10) Uani 1 1 d . . . . .
C6C C 0.5316(4) 0.0316(4) 0.7771(3) 0.0311(10) Uani 1 1 d . . . . .
C7C C 0.4625(3) 0.1351(3) 0.7145(3) 0.0266(9) Uani 1 1 d . . . . .
H7C H 0.3916 0.1407 0.6890 0.032 Uiso 1 1 calc R . . . .
C8C C 0.8048(4) 0.2034(4) 0.8131(3) 0.0358(11) Uani 1 1 d . . . . .
H8CA H 0.7446 0.2547 0.8499 0.054 Uiso 1 1 calc GR . . . .
H8CB H 0.8097 0.2424 0.7367 0.054 Uiso 1 1 calc GR . . . .
H8CC H 0.8829 0.1800 0.8404 0.054 Uiso 1 1 calc GR . . . .
C9C C 0.7006(6) -0.0951(5) 0.9828(4) 0.0619(16) Uani 1 1 d . . . . .
H9CA H 0.7413 -0.0480 0.9928 0.093 Uiso 1 1 calc GR . . . .
H9CB H 0.7411 -0.1749 1.0194 0.093 Uiso 1 1 calc GR . . . .
H9CC H 0.6171 -0.0724 1.0122 0.093 Uiso 1 1 calc GR . . . .
C10C C 0.3976(4) -0.0600(4) 0.7730(5) 0.0485(13) Uani 1 1 d . . . . .
H10G H 0.3296 -0.0103 0.8059 0.073 Uiso 1 1 calc GR . . . .
H10H H 0.3905 -0.1358 0.7952 0.073 Uiso 1 1 calc GR . . . .
H10I H 0.3977 -0.0290 0.6955 0.073 Uiso 1 1 calc GR . . . .
O2S O 0.0391(4) 0.6125(4) 0.0615(3) 0.0684(12) Uani 1 1 d D . . . .
H2SA H 0.0164 0.6103 0.1276 0.103 Uiso 1 1 d DG . . . .
H2SB H 0.1102 0.6190 0.0459 0.103 Uiso 1 1 d DG . . . .
O1S O -0.0025(4) 0.3643(4) 0.7399(3) 0.0657(12) Uani 1 1 d D . . . .
H1SA H -0.0669 0.4082 0.7076 0.099 Uiso 1 1 d DG . . . .
H1SB H 0.0570 0.3890 0.7087 0.099 Uiso 1 1 d DG . . . .
O4S O 1.1375(5) 0.3985(5) 0.0310(5) 0.1097(19) Uani 1 1 d D . . . .
H4SA H 1.0787 0.4230 -0.0089 0.165 Uiso 1 1 d DG . . . .
H4SB H 1.1645 0.3248 0.0499 0.165 Uiso 1 1 d DG . . . .
O3S O 0.2344(4) 0.2836(4) 0.2106(3) 0.0633(11) Uani 1 1 d . . . . .
H3SA H 0.1862 0.3457 0.1723 0.095 Uiso 1 1 d DG . . . .
H3SB H 0.2562 0.2314 0.1788 0.095 Uiso 1 1 d DG . . . .


_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 O1A 1.973(2) . ?
Fe1 O2A 2.022(3) . ?
Fe1 O1B 2.024(3) . ?
Fe1 O2B 2.089(2) . ?
Fe1 O1C 1.963(3) . ?
Fe1 O2C 2.023(3) . ?
O1A N1A 1.365(4) . ?
O2A C1A 1.281(4) . ?
O3A C4A 1.371(4) . ?
O3A C8A 1.437(5) . ?
O4A C5A 1.373(4) . ?
O4A C9A 1.436(5) . ?
O5A C6A 1.360(5) . ?
O5A C10A 1.432(4) . ?
N1A C1A 1.312(5) . ?
C1A C2A 1.468(5) . ?
C2A C3A 1.402(5) . ?
C2A C7A 1.393(6) . ?
C3A C4A 1.372(5) . ?
C4A C5A 1.389(6) . ?
C5A C6A 1.398(5) . ?
C6A C7A 1.392(5) . ?
O1B N1B 1.366(4) . ?
O2B C1B 1.279(4) . ?
O3B C4B 1.363(5) . ?
O3B C8B 1.432(5) . ?
O4B C5B 1.386(4) . ?
O4B C9B 1.452(6) . ?
O5B C6B 1.358(4) . ?
O5B C10B 1.435(5) . ?
N1B C1B 1.311(5) . ?
C1B C2B 1.486(5) . ?
C2B C3B 1.394(5) . ?
C2B C7B 1.392(5) . ?
C3B C4B 1.392(5) . ?
C4B C5B 1.390(5) . ?
C5B C6B 1.399(6) . ?
C6B C7B 1.381(5) . ?
O1C N1C 1.372(4) . ?
O2C C1C 1.285(5) . ?
O3C C4C 1.363(5) . ?
O3C C8C 1.445(6) . ?
O4C C5C 1.383(5) . ?
O4C C9C 1.410(6) . ?
O5C C6C 1.358(5) . ?
O5C C10C 1.431(5) . ?
N1C C1C 1.301(5) . ?
C1C C2C 1.473(5) . ?
C2C C3C 1.402(5) . ?
C2C C7C 1.387(6) . ?
C3C C4C 1.389(6) . ?
C4C C5C 1.396(6) . ?
C5C C6C 1.395(6) . ?
C6C C7C 1.390(6) . ?

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
O1A Fe1 O2A 79.29(10) . . ?
O1A Fe1 O1B 88.50(10) . . ?
O1A Fe1 O2B 164.04(11) . . ?
O1A Fe1 O2C 87.71(10) . . ?
O2A Fe1 O1B 101.22(11) . . ?
O2A Fe1 O2B 100.16(10) . . ?
O2A Fe1 O2C 157.70(11) . . ?
O1B Fe1 O2B 75.90(10) . . ?
O1C Fe1 O1A 109.45(11) . . ?
O1C Fe1 O2A 87.17(10) . . ?
O1C Fe1 O1B 161.44(10) . . ?
O1C Fe1 O2B 86.39(10) . . ?
O1C Fe1 O2C 80.13(10) . . ?
O2C Fe1 O1B 96.43(11) . . ?
O2C Fe1 O2B 97.27(10) . . ?
N1A O1A Fe1 111.1(2) . . ?
C1A O2A Fe1 113.4(2) . . ?
C4A O3A C8A 116.8(3) . . ?
C5A O4A C9A 112.8(3) . . ?
C6A O5A C10A 117.6(3) . . ?
C1A N1A O1A 118.5(3) . . ?
O2A C1A N1A 117.2(3) . . ?
O2A C1A C2A 122.6(3) . . ?
N1A C1A C2A 120.2(3) . . ?
C3A C2A C1A 120.2(3) . . ?
C7A C2A C1A 119.3(3) . . ?
C7A C2A C3A 120.5(4) . . ?
C4A C3A C2A 119.4(4) . . ?
O3A C4A C3A 123.7(4) . . ?
O3A C4A C5A 115.3(3) . . ?
C3A C4A C5A 121.0(3) . . ?
O4A C5A C4A 120.2(3) . . ?
O4A C5A C6A 120.2(3) . . ?
C4A C5A C6A 119.6(3) . . ?
O5A C6A C5A 114.5(3) . . ?
O5A C6A C7A 125.4(3) . . ?
C7A C6A C5A 120.1(4) . . ?
C6A C7A C2A 119.4(3) . . ?
N1B O1B Fe1 112.9(2) . . ?
C1B O2B Fe1 113.9(2) . . ?
C4B O3B C8B 116.7(3) . . ?
C5B O4B C9B 112.8(3) . . ?
C6B O5B C10B 117.6(3) . . ?
C1B N1B O1B 117.3(3) . . ?
O2B C1B N1B 117.5(3) . . ?
O2B C1B C2B 122.0(3) . . ?
N1B C1B C2B 120.4(3) . . ?
C3B C2B C1B 120.9(3) . . ?
C7B C2B C1B 117.8(3) . . ?
C7B C2B C3B 121.3(3) . . ?
C4B C3B C2B 119.2(3) . . ?
O3B C4B C3B 124.0(4) . . ?
O3B C4B C5B 116.4(3) . . ?
C5B C4B C3B 119.6(4) . . ?
O4B C5B C4B 119.9(3) . . ?
O4B C5B C6B 119.4(3) . . ?
C4B C5B C6B 120.7(3) . . ?
O5B C6B C5B 114.3(3) . . ?
O5B C6B C7B 125.8(4) . . ?
C7B C6B C5B 119.8(4) . . ?
C6B C7B C2B 119.3(4) . . ?
N1C O1C Fe1 110.1(2) . . ?
C1C O2C Fe1 112.2(2) . . ?
C4C O3C C8C 117.3(3) . . ?
C5C O4C C9C 114.9(4) . . ?
C6C O5C C10C 116.4(3) . . ?
C1C N1C O1C 119.1(3) . . ?
O2C C1C N1C 117.7(3) . . ?
O2C C1C C2C 121.8(3) . . ?
N1C C1C C2C 120.4(3) . . ?
C3C C2C C1C 121.6(4) . . ?
C7C C2C C1C 117.4(3) . . ?
C7C C2C C3C 121.0(4) . . ?
C4C C3C C2C 118.8(4) . . ?
O3C C4C C3C 123.9(4) . . ?
O3C C4C C5C 115.7(4) . . ?
C3C C4C C5C 120.4(4) . . ?
O4C C5C C4C 121.7(4) . . ?
O4C C5C C6C 117.9(4) . . ?
C6C C5C C4C 120.3(4) . . ?
O5C C6C C5C 115.6(4) . . ?
O5C C6C C7C 124.9(4) . . ?
C7C C6C C5C 119.5(4) . . ?
C2C C7C C6C 120.0(4) . . ?

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 O1A N1A C1A -5.0(4) . . . . ?
Fe1 O2A C1A N1A 5.8(4) . . . . ?
Fe1 O2A C1A C2A -175.3(3) . . . . ?
Fe1 O1B N1B C1B -11.1(4) . . . . ?
Fe1 O2B C1B N1B 12.2(4) . . . . ?
Fe1 O2B C1B C2B -163.7(3) . . . . ?
Fe1 O1C N1C C1C -7.6(3) . . . . ?
Fe1 O2C C1C N1C 5.2(4) . . . . ?
Fe1 O2C C1C C2C -176.4(2) . . . . ?
O1A N1A C1A O2A -0.6(5) . . . . ?
O1A N1A C1A C2A -179.5(3) . . . . ?
O2A C1A C2A C3A 167.8(4) . . . . ?
O2A C1A C2A C7A -12.1(6) . . . . ?
O3A C4A C5A O4A -2.3(6) . . . . ?
O3A C4A C5A C6A 179.0(4) . . . . ?
O4A C5A C6A O5A 2.5(5) . . . . ?
O4A C5A C6A C7A -176.7(3) . . . . ?
O5A C6A C7A C2A 178.9(4) . . . . ?
N1A C1A C2A C3A -13.4(6) . . . . ?
N1A C1A C2A C7A 166.7(3) . . . . ?
C1A C2A C3A C4A 178.9(4) . . . . ?
C1A C2A C7A C6A -178.5(3) . . . . ?
C2A C3A C4A O3A -179.4(4) . . . . ?
C2A C3A C4A C5A 1.2(6) . . . . ?
C3A C2A C7A C6A 1.7(6) . . . . ?
C3A C4A C5A O4A 177.1(4) . . . . ?
C3A C4A C5A C6A -1.5(6) . . . . ?
C4A C5A C6A O5A -178.9(4) . . . . ?
C4A C5A C6A C7A 1.9(6) . . . . ?
C5A C6A C7A C2A -2.0(6) . . . . ?
C7A C2A C3A C4A -1.2(6) . . . . ?
C8A O3A C4A C3A 6.9(6) . . . . ?
C8A O3A C4A C5A -173.7(4) . . . . ?
C9A O4A C5A C4A 90.6(4) . . . . ?
C9A O4A C5A C6A -90.7(4) . . . . ?
C10A O5A C6A C5A -179.7(4) . . . . ?
C10A O5A C6A C7A -0.5(6) . . . . ?
O1B N1B C1B O2B -0.9(5) . . . . ?
O1B N1B C1B C2B 175.0(3) . . . . ?
O2B C1B C2B C3B -163.4(3) . . . . ?
O2B C1B C2B C7B 19.0(5) . . . . ?
O3B C4B C5B O4B -0.8(5) . . . . ?
O3B C4B C5B C6B 179.4(4) . . . . ?
O4B C5B C6B O5B 3.5(5) . . . . ?
O4B C5B C6B C7B -177.0(4) . . . . ?
O5B C6B C7B C2B 178.1(4) . . . . ?
N1B C1B C2B C3B 20.9(5) . . . . ?
N1B C1B C2B C7B -156.7(4) . . . . ?
C1B C2B C3B C4B -174.4(3) . . . . ?
C1B C2B C7B C6B 176.0(3) . . . . ?
C2B C3B C4B O3B 177.7(3) . . . . ?
C2B C3B C4B C5B -1.6(6) . . . . ?
C3B C2B C7B C6B -1.6(6) . . . . ?
C3B C4B C5B O4B 178.5(3) . . . . ?
C3B C4B C5B C6B -1.3(6) . . . . ?
C4B C5B C6B O5B -176.7(4) . . . . ?
C4B C5B C6B C7B 2.8(6) . . . . ?
C5B C6B C7B C2B -1.3(6) . . . . ?
C7B C2B C3B C4B 3.1(6) . . . . ?
C8B O3B C4B C3B -4.5(6) . . . . ?
C8B O3B C4B C5B 174.8(4) . . . . ?
C9B O4B C5B C4B -101.0(5) . . . . ?
C9B O4B C5B C6B 78.8(5) . . . . ?
C10B O5B C6B C5B 177.7(4) . . . . ?
C10B O5B C6B C7B -1.8(6) . . . . ?
O1C N1C C1C O2C 1.6(5) . . . . ?
O1C N1C C1C C2C -176.8(3) . . . . ?
O2C C1C C2C C3C 168.5(3) . . . . ?
O2C C1C C2C C7C -11.1(5) . . . . ?
O3C C4C C5C O4C -3.1(6) . . . . ?
O3C C4C C5C C6C -179.2(4) . . . . ?
O4C C5C C6C O5C 3.2(6) . . . . ?
O4C C5C C6C C7C -177.0(4) . . . . ?
O5C C6C C7C C2C -179.1(4) . . . . ?
N1C C1C C2C C3C -13.1(5) . . . . ?
N1C C1C C2C C7C 167.3(3) . . . . ?
C1C C2C C3C C4C 179.3(3) . . . . ?
C1C C2C C7C C6C 179.3(3) . . . . ?
C2C C3C C4C O3C 179.9(3) . . . . ?
C2C C3C C4C C5C 1.6(5) . . . . ?
C3C C2C C7C C6C -0.3(6) . . . . ?
C3C C4C C5C O4C 175.4(4) . . . . ?
C3C C4C C5C C6C -0.7(6) . . . . ?
C4C C5C C6C O5C 179.5(4) . . . . ?
C4C C5C C6C C7C -0.7(6) . . . . ?
C5C C6C C7C C2C 1.2(6) . . . . ?
C7C C2C C3C C4C -1.1(5) . . . . ?
C8C O3C C4C C3C 5.7(5) . . . . ?
C8C O3C C4C C5C -175.8(3) . . . . ?
C9C O4C C5C C4C 74.1(5) . . . . ?
C9C O4C C5C C6C -109.7(5) . . . . ?
C10C O5C C6C C5C 175.8(4) . . . . ?
C10C O5C C6C C7C -4.0(7) . . . . ?

