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

####################################################################### 
# 
# 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_mo_I06WB30A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1839483'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H90 Fe4 N6 O18, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H94 Cl4 Fe4 N6 O18'
_chemical_formula_weight         2008.99

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1916(5)
_cell_length_b                   27.8951(12)
_cell_length_c                   14.2943(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.665(2)
_cell_angle_gamma                90
_cell_volume                     4517.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.822
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60409
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             18333
_reflns_number_gt                16496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT-2014 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0898P)²+7.7226P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         18333
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25117(7) 0.53324(3) 0.49666(7) 0.01007(19) Uani 1 1 d . . . . .
Fe2 Fe 0.46856(7) 0.50482(3) 0.69507(6) 0.00827(18) Uani 1 1 d . . . . .
Fe3 Fe 0.67726(7) 0.57173(3) 0.83944(7) 0.01069(19) Uani 1 1 d . . . . .
Fe4 Fe 0.50356(7) 0.39608(3) 0.78334(7) 0.01052(19) Uani 1 1 d . . . . .
O1 O 0.2931(4) 0.51750(16) 0.6419(3) 0.0125(9) Uani 1 1 d . . . . .
O2 O 0.2316(4) 0.52295(16) 0.3584(3) 0.0143(9) Uani 1 1 d . . . . .
O3 O 0.2633(5) 0.5315(2) 0.1895(4) 0.0244(11) Uani 1 1 d . . . . .
O4 O 0.4267(4) 0.51880(15) 0.5482(3) 0.0110(9) Uani 1 1 d . . . . .
O5 O 0.1070(4) 0.56640(16) 0.4838(3) 0.0139(9) Uani 1 1 d . . . . .
O6 O -0.0972(4) 0.58133(19) 0.4980(4) 0.0215(11) Uani 1 1 d . . . . .
O7 O 0.5032(4) 0.55716(16) 0.7952(4) 0.0140(9) Uani 1 1 d . . . . .
O8 O 0.8124(4) 0.60174(17) 0.8242(4) 0.0188(10) Uani 1 1 d . . . . .
O9 O 1.0144(4) 0.6111(2) 0.8056(5) 0.0287(12) Uani 1 1 d . . . . .
O10 O 0.6351(3) 0.53046(16) 0.7163(3) 0.0102(8) Uani 1 1 d . . . . .
O11 O 0.7000(4) 0.58209(18) 0.9784(4) 0.0197(10) Uani 1 1 d . . . . .
O12 O 0.7025(5) 0.6247(2) 1.1421(4) 0.0334(14) Uani 1 1 d . . . . .
O13 O 0.4376(4) 0.46025(16) 0.7950(3) 0.0125(9) Uani 1 1 d . . . . .
O14 O 0.6360(4) 0.35438(18) 0.8007(4) 0.0173(10) Uani 1 1 d . . . . .
O15 O 0.7612(5) 0.2836(2) 0.7698(4) 0.0294(12) Uani 1 1 d . . . . .
O16 O 0.5275(4) 0.44008(15) 0.6804(3) 0.0109(9) Uani 1 1 d . . . . .
O17 O 0.3991(4) 0.35931(17) 0.8298(4) 0.0166(10) Uani 1 1 d . . . . .
O18 O 0.3092(5) 0.3208(2) 0.9521(4) 0.0238(11) Uani 1 1 d . . . . .
N1 N 0.1738(4) 0.4648(2) 0.4907(4) 0.0122(11) Uani 1 1 d . . . . .
N2 N 0.3277(5) 0.6023(2) 0.5071(4) 0.0131(11) Uani 1 1 d . . . . .
N3 N 0.5940(5) 0.6403(2) 0.7998(4) 0.0137(11) Uani 1 1 d . . . . .
N4 N 0.7835(4) 0.50899(19) 0.8927(4) 0.0124(10) Uani 1 1 d . . . . .
N5 N 0.6011(5) 0.4180(2) 0.9365(4) 0.0133(11) Uani 1 1 d . . . . .
N6 N 0.4122(5) 0.3617(2) 0.6399(4) 0.0134(11) Uani 1 1 d . . . . .
C1 C 0.1984(5) 0.4934(2) 0.6574(5) 0.0148(13) Uani 1 1 d . . . . .
H1A H 0.1311 0.5157 0.6444 0.018 Uiso 1 1 calc R U . . .
H1B H 0.2239 0.4823 0.7280 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1599(6) 0.4502(2) 0.5856(5) 0.0151(13) Uani 1 1 d . . . . .
H2 H 0.2163 0.4233 0.6158 0.018 Uiso 1 1 calc R U . . .
C3 C 0.0374(6) 0.4323(3) 0.5682(5) 0.0176(14) Uani 1 1 d . . . . .
C4 C 0.0194(7) 0.3859(3) 0.5934(6) 0.0266(16) Uani 1 1 d . . . . .
H4 H 0.0850 0.3653 0.6236 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0949(8) 0.3690(3) 0.5745(7) 0.0328(19) Uani 1 1 d . . . . .
H5 H -0.1062 0.3373 0.5930 0.039 Uiso 1 1 calc R U . . .
C6 C -0.1904(7) 0.3980(4) 0.5296(6) 0.0339(19) Uani 1 1 d . . . . .
H6 H -0.2681 0.3862 0.5150 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1723(7) 0.4449(3) 0.5056(7) 0.0333(19) Uani 1 1 d . . . . .
H7 H -0.2381 0.4656 0.4765 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0600(6) 0.4620(3) 0.5234(6) 0.0247(16) Uani 1 1 d . . . . .
H8 H -0.0491 0.4938 0.5052 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1463(6) 0.4348(2) 0.4173(5) 0.0156(13) Uani 1 1 d . . . . .
H9 H 0.1134 0.4050 0.4260 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1610(6) 0.4425(2) 0.3223(5) 0.0142(12) Uani 1 1 d . . . . .
C11 C 0.1277(6) 0.4045(3) 0.2521(6) 0.0244(15) Uani 1 1 d . . . . .
H11 H 0.0982 0.3754 0.2685 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1381(7) 0.4096(3) 0.1591(6) 0.0269(17) Uani 1 1 d . . . . .
H12 H 0.1143 0.3843 0.1114 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1834(6) 0.4518(3) 0.1357(6) 0.0238(15) Uani 1 1 d . . . . .
H13 H 0.1905 0.4551 0.0721 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2180(6) 0.4891(3) 0.2042(6) 0.0211(15) Uani 1 1 d . . . . .
C15 C 0.2046(5) 0.4856(3) 0.2991(5) 0.0158(13) Uani 1 1 d . . . . .
C16 C 0.2829(8) 0.5365(3) 0.0973(6) 0.0321(18) Uani 1 1 d . . . . .
H16A H 0.2069 0.5387 0.0410 0.048 Uiso 1 1 calc R U . . .
H16B H 0.3266 0.5086 0.0879 0.048 Uiso 1 1 calc R U . . .
H16C H 0.3288 0.5657 0.0999 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4835(5) 0.5500(2) 0.5007(5) 0.0132(12) Uani 1 1 d . . . . .
H17A H 0.4550 0.5433 0.4276 0.016 Uiso 1 1 calc R U . . .
H17B H 0.5700 0.5449 0.5294 0.016 Uiso 1 1 calc R U . . .
C18 C 0.4546(5) 0.6015(2) 0.5186(5) 0.0138(13) Uani 1 1 d . . . . .
H18 H 0.5031 0.6100 0.5900 0.017 Uiso 1 1 calc R U . . .
C19 C 0.4808(6) 0.6378(2) 0.4510(5) 0.0168(13) Uani 1 1 d . . . . .
C20 C 0.5660(7) 0.6724(3) 0.4916(7) 0.0245(16) Uani 1 1 d . . . . .
H20 H 0.6113 0.6726 0.5618 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5858(8) 0.7075(3) 0.4285(7) 0.0326(19) Uani 1 1 d . . . . .
H21 H 0.6454 0.7310 0.4562 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5200(8) 0.7080(3) 0.3280(7) 0.0323(19) Uani 1 1 d . . . . .
H22 H 0.5336 0.7318 0.2862 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4326(8) 0.6735(3) 0.2864(7) 0.0346(19) Uani 1 1 d . . . . .
H23 H 0.3854 0.6744 0.2166 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4146(7) 0.6378(3) 0.3471(6) 0.0275(16) Uani 1 1 d . . . . .
H24 H 0.3576 0.6134 0.3184 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2811(6) 0.6425(2) 0.5141(5) 0.0140(12) Uani 1 1 d . . . . .
H25 H 0.3281 0.6704 0.5211 0.017 Uiso 1 1 calc R U . . .
C26 C 0.1619(6) 0.6490(2) 0.5123(5) 0.0155(13) Uani 1 1 d . . . . .
C27 C 0.1281(6) 0.6966(2) 0.5273(5) 0.0196(14) Uani 1 1 d . . . . .
H27 H 0.1811 0.7225 0.5341 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0207(7) 0.7049(3) 0.5317(6) 0.0260(16) Uani 1 1 d . . . . .
H28 H -0.0010 0.7366 0.5420 0.031 Uiso 1 1 calc R U . . .
C29 C -0.0587(7) 0.6672(3) 0.5213(6) 0.0227(15) Uani 1 1 d . . . . .
H29 H -0.1336 0.6735 0.5250 0.027 Uiso 1 1 calc R U . . .
C30 C -0.0287(6) 0.6208(3) 0.5058(5) 0.0170(13) Uani 1 1 d . . . . .
C31 C 0.0833(6) 0.6108(2) 0.5001(5) 0.0148(13) Uani 1 1 d . . . . .
C32 C -0.2052(7) 0.5882(3) 0.5139(7) 0.0313(18) Uani 1 1 d . . . . .
H32A H -0.2551 0.6110 0.4643 0.047 Uiso 1 1 calc R U . . .
H32B H -0.1880 0.6008 0.5819 0.047 Uiso 1 1 calc R U . . .
H32C H -0.2465 0.5575 0.5066 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4398(6) 0.5928(2) 0.8243(5) 0.0155(13) Uani 1 1 d . . . . .
H33A H 0.4618 0.5921 0.8982 0.019 Uiso 1 1 calc R U . . .
H33B H 0.3540 0.5866 0.7922 0.019 Uiso 1 1 calc R U . . .
C34 C 0.4691(6) 0.6421(2) 0.7915(5) 0.0163(13) Uani 1 1 d . . . . .
H34 H 0.4181 0.6472 0.7192 0.020 Uiso 1 1 calc R U . . .
C35 C 0.4440(6) 0.6823(2) 0.8533(6) 0.0187(14) Uani 1 1 d . . . . .
C36 C 0.3424(7) 0.7096(3) 0.8122(7) 0.0245(16) Uani 1 1 d . . . . .
H36 H 0.2910 0.7046 0.7444 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3157(9) 0.7446(3) 0.8709(9) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.2460 0.7633 0.8431 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3914(9) 0.7519(3) 0.9696(9) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.3734 0.7757 1.0094 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4936(8) 0.7247(3) 1.0108(8) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.5462 0.7301 1.0780 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5180(7) 0.6893(3) 0.9521(7) 0.0302(18) Uani 1 1 d . . . . .
H40 H 0.5862 0.6698 0.9805 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6387(6) 0.6784(2) 0.7778(5) 0.0162(13) Uani 1 1 d . . . . .
H41 H 0.5908 0.7063 0.7629 0.019 Uiso 1 1 calc R U . . .
C42 C 0.7537(6) 0.6829(2) 0.7734(5) 0.0170(13) Uani 1 1 d . . . . .
C43 C 0.7872(6) 0.7274(3) 0.7444(6) 0.0213(15) Uani 1 1 d . . . . .
H43 H 0.7341 0.7537 0.7305 0.026 Uiso 1 1 calc R U . . .
C44 C 0.8948(7) 0.7332(3) 0.7361(6) 0.0251(16) Uani 1 1 d . . . . .
H44 H 0.9154 0.7631 0.7154 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9744(7) 0.6946(3) 0.7585(6) 0.0241(15) Uani 1 1 d . . . . .
H45 H 1.0499 0.6989 0.7545 0.029 Uiso 1 1 calc R U . . .
C46 C 0.9452(6) 0.6517(3) 0.7853(5) 0.0196(14) Uani 1 1 d . . . . .
C47 C 0.8329(6) 0.6439(2) 0.7947(5) 0.0181(14) Uani 1 1 d . . . . .
C48 C 1.1263(7) 0.6153(3) 0.7954(8) 0.038(2) Uani 1 1 d . . . . .
H48A H 1.1649 0.5839 0.8060 0.057 Uiso 1 1 calc R U . . .
H48B H 1.1760 0.6380 0.8456 0.057 Uiso 1 1 calc R U . . .
H48C H 1.1148 0.6269 0.7277 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7339(5) 0.5051(2) 0.7142(5) 0.0119(12) Uani 1 1 d . . . . .
H49A H 0.7928 0.5278 0.7071 0.014 Uiso 1 1 calc R U . . .
H49B H 0.7097 0.4830 0.6560 0.014 Uiso 1 1 calc R U . . .
C50 C 0.7882(5) 0.4767(2) 0.8118(5) 0.0119(12) Uani 1 1 d . . . . .
H50 H 0.7352 0.4488 0.8082 0.014 Uiso 1 1 calc R U . . .
C51 C 0.9082(6) 0.4573(2) 0.8279(5) 0.0131(12) Uani 1 1 d . . . . .
C52 C 0.9255(6) 0.4079(2) 0.8221(5) 0.0181(14) Uani 1 1 d . . . . .
H52 H 0.8599 0.3868 0.8066 0.022 Uiso 1 1 calc R U . . .
C53 C 1.0356(6) 0.3891(3) 0.8384(6) 0.0232(15) Uani 1 1 d . . . . .
H53 H 1.0455 0.3555 0.8346 0.028 Uiso 1 1 calc R U . . .
C54 C 1.1316(6) 0.4194(3) 0.8602(5) 0.0201(14) Uani 1 1 d . . . . .
H54 H 1.2080 0.4068 0.8720 0.024 Uiso 1 1 calc R U . . .
C55 C 1.1150(6) 0.4686(3) 0.8648(5) 0.0169(13) Uani 1 1 d . . . . .
H55 H 1.1808 0.4895 0.8793 0.020 Uiso 1 1 calc R U . . .
C56 C 1.0048(6) 0.4878(2) 0.8485(5) 0.0159(13) Uani 1 1 d . . . . .
H56 H 0.9952 0.5215 0.8514 0.019 Uiso 1 1 calc R U . . .
C57 C 0.8444(5) 0.4976(2) 0.9851(5) 0.0141(12) Uani 1 1 d . . . . .
H57 H 0.8932 0.4700 0.9967 0.017 Uiso 1 1 calc R U . . .
C58 C 0.8435(5) 0.5240(2) 1.0721(5) 0.0150(13) Uani 1 1 d . . . . .
C59 C 0.9141(6) 0.5061(3) 1.1674(5) 0.0278(17) Uani 1 1 d . . . . .
H59 H 0.9606 0.4782 1.1717 0.033 Uiso 1 1 calc R U . . .
C60 C 0.9172(7) 0.5277(4) 1.2528(6) 0.0344(19) Uani 1 1 d . . . . .
H60 H 0.9661 0.5155 1.3167 0.041 Uiso 1 1 calc R U . . .
C61 C 0.8479(7) 0.5681(3) 1.2462(6) 0.0300(17) Uani 1 1 d . . . . .
H61 H 0.8507 0.5836 1.3062 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7712(6) 0.5647(3) 1.0633(5) 0.0179(14) Uani 1 1 d . . . . .
C63 C 0.7759(6) 0.5861(3) 1.1555(6) 0.0239(16) Uani 1 1 d . . . . .
C64 C 0.6880(11) 0.6422(4) 1.2296(8) 0.052(3) Uani 1 1 d . . . . .
H64A H 0.6200 0.6640 1.2103 0.078 Uiso 1 1 calc R U . . .
H64B H 0.7592 0.6596 1.2711 0.078 Uiso 1 1 calc R U . . .
H64C H 0.6745 0.6153 1.2681 0.078 Uiso 1 1 calc R U . . .
C65 C 0.4324(6) 0.4695(2) 0.8899(5) 0.0139(13) Uani 1 1 d . . . . .
H65A H 0.3727 0.4485 0.9007 0.017 Uiso 1 1 calc R U . . .
H65B H 0.4088 0.5033 0.8932 0.017 Uiso 1 1 calc R U . . .
C66 C 0.5526(6) 0.4604(2) 0.9712(5) 0.0139(13) Uani 1 1 d . . . . .
H66 H 0.6044 0.4886 0.9739 0.017 Uiso 1 1 calc R U . . .
C67 C 0.5439(6) 0.4547(3) 1.0731(5) 0.0173(13) Uani 1 1 d . . . . .
C68 C 0.5886(7) 0.4887(3) 1.1463(6) 0.0278(17) Uani 1 1 d . . . . .
H68 H 0.6309 0.5151 1.1341 0.033 Uiso 1 1 calc R U . . .
C69 C 0.5741(8) 0.4859(3) 1.2376(6) 0.035(2) Uani 1 1 d . . . . .
H69 H 0.6064 0.5100 1.2871 0.042 Uiso 1 1 calc R U . . .
C70 C 0.5126(8) 0.4477(4) 1.2566(6) 0.0319(18) Uani 1 1 d . . . . .
H70 H 0.5016 0.4456 1.3190 0.038 Uiso 1 1 calc R U . . .
C71 C 0.4677(7) 0.4133(3) 1.1845(6) 0.0306(18) Uani 1 1 d . . . . .
H71 H 0.4261 0.3869 1.1976 0.037 Uiso 1 1 calc R U . . .
C72 C 0.4819(7) 0.4161(3) 1.0914(6) 0.0239(15) Uani 1 1 d . . . . .
H72 H 0.4497 0.3921 1.0417 0.029 Uiso 1 1 calc R U . . .
C73 C 0.6961(6) 0.3989(3) 0.9981(5) 0.0171(13) Uani 1 1 d . . . . .
H73 H 0.7278 0.4120 1.0641 0.020 Uiso 1 1 calc R U . . .
C74 C 0.7585(6) 0.3595(2) 0.9762(5) 0.0159(13) Uani 1 1 d . . . . .
C75 C 0.8585(6) 0.3411(3) 1.0566(6) 0.0219(15) Uani 1 1 d . . . . .
H75 H 0.8800 0.3547 1.1219 0.026 Uiso 1 1 calc R U . . .
C76 C 0.9241(6) 0.3043(3) 1.0413(6) 0.0244(16) Uani 1 1 d . . . . .
H76 H 0.9916 0.2930 1.0953 0.029 Uiso 1 1 calc R U . . .
C77 C 0.8912(6) 0.2832(2) 0.9450(6) 0.0216(15) Uani 1 1 d . . . . .
H77 H 0.9355 0.2570 0.9351 0.026 Uiso 1 1 calc R U . . .
C78 C 0.7961(6) 0.3000(3) 0.8658(5) 0.0192(14) Uani 1 1 d . . . . .
C79 C 0.7252(6) 0.3390(2) 0.8792(5) 0.0139(13) Uani 1 1 d . . . . .
C80 C 0.8339(9) 0.2472(4) 0.7516(8) 0.047(3) Uani 1 1 d . . . . .
H80A H 0.8010 0.2378 0.6805 0.070 Uiso 1 1 calc R U . . .
H80B H 0.8366 0.2193 0.7939 0.070 Uiso 1 1 calc R U . . .
H80C H 0.9140 0.2597 0.7679 0.070 Uiso 1 1 calc R U . . .
C81 C 0.5423(6) 0.4156(2) 0.5985(5) 0.0143(13) Uani 1 1 d . . . . .
H81A H 0.6188 0.3984 0.6224 0.017 Uiso 1 1 calc R U . . .
H81B H 0.5426 0.4389 0.5465 0.017 Uiso 1 1 calc R U . . .
C82 C 0.4416(6) 0.3799(2) 0.5538(5) 0.0142(12) Uani 1 1 d . . . . .
H82 H 0.3715 0.3974 0.5063 0.017 Uiso 1 1 calc R U . . .
C83 C 0.4776(6) 0.3422(2) 0.4962(5) 0.0142(13) Uani 1 1 d . . . . .
C84 C 0.4332(7) 0.3420(3) 0.3926(6) 0.0219(15) Uani 1 1 d . . . . .
H84 H 0.3724 0.3639 0.3567 0.026 Uiso 1 1 calc R U . . .
C85 C 0.4768(7) 0.3099(3) 0.3399(6) 0.0249(16) Uani 1 1 d . . . . .
H85 H 0.4446 0.3098 0.2683 0.030 Uiso 1 1 calc R U . . .
C86 C 0.5661(7) 0.2782(3) 0.3905(6) 0.0237(15) Uani 1 1 d . . . . .
H86 H 0.5972 0.2571 0.3544 0.028 Uiso 1 1 calc R U . . .
C87 C 0.6094(7) 0.2777(3) 0.4944(6) 0.0263(16) Uani 1 1 d . . . . .
H87 H 0.6693 0.2555 0.5302 0.032 Uiso 1 1 calc R U . . .
C88 C 0.5656(6) 0.3096(3) 0.5468(6) 0.0203(14) Uani 1 1 d . . . . .
H88 H 0.5963 0.3091 0.6183 0.024 Uiso 1 1 calc R U . . .
C89 C 0.3317(6) 0.3292(2) 0.6208(5) 0.0154(13) Uani 1 1 d . . . . .
H89 H 0.2987 0.3176 0.5537 0.019 Uiso 1 1 calc R U . . .
C90 C 0.2870(6) 0.3088(2) 0.6936(6) 0.0180(14) Uani 1 1 d . . . . .
C91 C 0.2013(7) 0.2729(3) 0.6582(6) 0.0258(17) Uani 1 1 d . . . . .
H91 H 0.1783 0.2623 0.5905 0.031 Uiso 1 1 calc R U . . .
C92 C 0.1497(7) 0.2528(3) 0.7197(7) 0.0302(18) Uani 1 1 d . . . . .
H92 H 0.0905 0.2289 0.6944 0.036 Uiso 1 1 calc R U . . .
C93 C 0.1856(7) 0.2679(3) 0.8201(6) 0.0245(16) Uani 1 1 d . . . . .
H93 H 0.1520 0.2535 0.8636 0.029 Uiso 1 1 calc R U . . .
C94 C 0.2689(6) 0.3033(3) 0.8564(6) 0.0203(14) Uani 1 1 d . . . . .
C95 C 0.3225(6) 0.3251(2) 0.7926(6) 0.0159(13) Uani 1 1 d . . . . .
C96 C 0.2592(8) 0.3001(4) 1.0189(6) 0.0339(19) Uani 1 1 d . . . . .
H96A H 0.1729 0.3013 0.9877 0.051 Uiso 1 1 calc R U . . .
H96B H 0.2856 0.3182 1.0821 0.051 Uiso 1 1 calc R U . . .
H96C H 0.2850 0.2667 1.0326 0.051 Uiso 1 1 calc R U . . .
Cl1W Cl 1.0763(3) 0.16895(11) 0.9405(3) 0.0657(9) Uani 1 1 d . . . . .
Cl2W Cl 0.8488(3) 0.15244(12) 0.9569(3) 0.0715(9) Uani 1 1 d . . . . .
C1W C 0.9688(9) 0.1262(3) 0.9465(7) 0.041(2) Uani 1 1 d . . . . .
H1WA H 0.9434 0.1061 0.8850 0.050 Uiso 1 1 calc R U . . .
H1WB H 1.0058 0.1048 1.0051 0.050 Uiso 1 1 calc R U . . .
Cl3W Cl 0.8752(5) 0.31128(19) 0.3381(3) 0.1021(10) Uani 1 1 d . . . . .
Cl4W Cl 0.8326(5) 0.40995(19) 0.2780(3) 0.1021(10) Uani 1 1 d . . . . .
C2W C 0.7578(10) 0.3574(4) 0.2867(9) 0.050(3) Uani 1 1 d . . . . .
H2WA H 0.7011 0.3478 0.2196 0.059 Uiso 1 1 calc R U . . .
H2WB H 0.7142 0.3622 0.3323 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.922(5) . ?
Fe1 O5 1.934(4) . ?
Fe1 O1 1.995(4) . ?
Fe1 O4 2.030(4) . ?
Fe1 N1 2.117(5) . ?
Fe1 N2 2.122(6) . ?
Fe2 O7 1.978(4) . ?
Fe2 O16 1.983(4) . ?
Fe2 O4 2.008(4) . ?
Fe2 O1 2.019(4) . ?
Fe2 O13 2.031(4) . ?
Fe2 O10 2.066(4) . ?
Fe3 O11 1.923(5) . ?
Fe3 O8 1.930(5) . ?
Fe3 O10 2.004(4) . ?
Fe3 O7 2.019(4) . ?
Fe3 N3 2.142(6) . ?
Fe3 N4 2.143(5) . ?
Fe4 O14 1.930(5) . ?
Fe4 O17 1.933(5) . ?
Fe4 O13 1.994(4) . ?
Fe4 O16 2.018(4) . ?
Fe4 N5 2.159(5) . ?
Fe4 N6 2.163(6) . ?
O1 C1 1.423(7) . ?
O2 C15 1.307(8) . ?
O3 C14 1.355(9) . ?
O3 C16 1.430(9) . ?
O4 C17 1.430(7) . ?
O5 C31 1.311(8) . ?
O6 C30 1.362(9) . ?
O6 C32 1.430(8) . ?
O7 C33 1.412(7) . ?
O8 C47 1.305(9) . ?
O9 C46 1.377(9) . ?
O9 C48 1.430(8) . ?
O10 C49 1.407(7) . ?
O11 C62 1.298(9) . ?
O12 C63 1.368(10) . ?
O12 C64 1.414(9) . ?
O13 C65 1.406(7) . ?
O14 C79 1.313(8) . ?
O15 C78 1.359(9) . ?
O15 C80 1.433(10) . ?
O16 C81 1.424(7) . ?
O17 C95 1.303(8) . ?
O18 C94 1.362(9) . ?
O18 C96 1.429(9) . ?
N1 C9 1.286(9) . ?
N1 C2 1.486(8) . ?
N2 C25 1.277(9) . ?
N2 C18 1.495(8) . ?
N3 C41 1.286(9) . ?
N3 C34 1.485(8) . ?
N4 C57 1.293(9) . ?
N4 C50 1.482(8) . ?
N5 C73 1.284(9) . ?
N5 C66 1.486(8) . ?
N6 C89 1.289(9) . ?
N6 C82 1.493(8) . ?
C1 C2 1.540(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.505(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.383(10) . ?
C3 C8 1.394(10) . ?
C4 C5 1.399(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.449(9) . ?
C9 H9 0.9500 . ?
C10 C15 1.401(10) . ?
C10 C11 1.414(10) . ?
C11 C12 1.388(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.429(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.514(9) . ?
C18 H18 1.0000 . ?
C19 C20 1.379(10) . ?
C19 C24 1.404(11) . ?
C20 C21 1.411(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.455(9) . ?
C25 H25 0.9500 . ?
C26 C31 1.402(10) . ?
C26 C27 1.430(9) . ?
C27 C28 1.354(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.537(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(9) . ?
C34 H34 1.0000 . ?
C35 C40 1.380(11) . ?
C35 C36 1.386(10) . ?
C36 C37 1.402(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.431(9) . ?
C41 H41 0.9500 . ?
C42 C47 1.410(10) . ?
C42 C43 1.415(10) . ?
C43 C44 1.369(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.345(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.440(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.526(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.496(8) . ?
C50 H50 1.0000 . ?
C51 C56 1.393(9) . ?
C51 C52 1.403(9) . ?
C52 C53 1.377(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.448(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.407(10) . ?
C58 C62 1.414(10) . ?
C59 C60 1.350(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(13) . ?
C60 H60 0.9500 . ?
C61 C63 1.364(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.429(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.518(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.508(9) . ?
C66 H66 1.0000 . ?
C67 C68 1.368(10) . ?
C67 C72 1.395(10) . ?
C68 C69 1.382(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.368(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.406(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.436(10) . ?
C73 H73 0.9500 . ?
C74 C79 1.414(10) . ?
C74 C75 1.427(9) . ?
C75 C76 1.368(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.412(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.370(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.445(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.525(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.499(9) . ?
C82 H82 1.0000 . ?
C83 C84 1.376(10) . ?
C83 C88 1.389(10) . ?
C84 C85 1.396(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.381(11) . ?
C85 H85 0.9500 . ?
C86 C87 1.381(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.390(10) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.456(9) . ?
C89 H89 0.9500 . ?
C90 C95 1.395(10) . ?
C90 C91 1.400(9) . ?
C91 C92 1.375(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.403(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.374(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.437(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Cl1W C1W 1.798(10) . ?
Cl2W C1W 1.691(11) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
Cl3W C2W 1.863(12) . ?
Cl4W C2W 1.755(12) . ?
C2W H2WA 0.9900 . ?
C2W H2WB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O5 102.12(19) . . ?
O2 Fe1 O1 157.45(19) . . ?
O5 Fe1 O1 94.56(19) . . ?
O2 Fe1 O4 93.28(18) . . ?
O5 Fe1 O4 158.26(19) . . ?
O1 Fe1 O4 75.40(17) . . ?
O2 Fe1 N1 86.5(2) . . ?
O5 Fe1 N1 93.0(2) . . ?
O1 Fe1 N1 77.5(2) . . ?
O4 Fe1 N1 103.30(19) . . ?
O2 Fe1 N2 95.3(2) . . ?
O5 Fe1 N2 86.1(2) . . ?
O1 Fe1 N2 100.9(2) . . ?
O4 Fe1 N2 77.15(19) . . ?
N1 Fe1 N2 178.1(2) . . ?
O7 Fe2 O16 139.44(19) . . ?
O7 Fe2 O4 121.16(19) . . ?
O16 Fe2 O4 91.64(18) . . ?
O7 Fe2 O1 93.24(18) . . ?
O16 Fe2 O1 119.64(18) . . ?
O4 Fe2 O1 75.37(17) . . ?
O7 Fe2 O13 89.33(19) . . ?
O16 Fe2 O13 71.66(17) . . ?
O4 Fe2 O13 144.39(18) . . ?
O1 Fe2 O13 85.77(18) . . ?
O7 Fe2 O10 72.69(17) . . ?
O16 Fe2 O10 87.49(18) . . ?
O4 Fe2 O10 86.74(17) . . ?
O1 Fe2 O10 147.29(18) . . ?
O13 Fe2 O10 122.39(18) . . ?
O11 Fe3 O8 104.3(2) . . ?
O11 Fe3 O10 152.3(2) . . ?
O8 Fe3 O10 95.92(19) . . ?
O11 Fe3 O7 95.0(2) . . ?
O8 Fe3 O7 153.4(2) . . ?
O10 Fe3 O7 73.16(17) . . ?
O11 Fe3 N3 90.7(2) . . ?
O8 Fe3 N3 85.6(2) . . ?
O10 Fe3 N3 109.7(2) . . ?
O7 Fe3 N3 75.89(19) . . ?
O11 Fe3 N4 85.3(2) . . ?
O8 Fe3 N4 88.0(2) . . ?
O10 Fe3 N4 76.59(19) . . ?
O7 Fe3 N4 111.99(19) . . ?
N3 Fe3 N4 171.4(2) . . ?
O14 Fe4 O17 105.2(2) . . ?
O14 Fe4 O13 150.9(2) . . ?
O17 Fe4 O13 96.36(19) . . ?
O14 Fe4 O16 96.96(19) . . ?
O17 Fe4 O16 149.73(19) . . ?
O13 Fe4 O16 71.71(17) . . ?
O14 Fe4 N5 85.3(2) . . ?
O17 Fe4 N5 89.3(2) . . ?
O13 Fe4 N5 75.4(2) . . ?
O16 Fe4 N5 113.13(19) . . ?
O14 Fe4 N6 88.2(2) . . ?
O17 Fe4 N6 85.2(2) . . ?
O13 Fe4 N6 113.3(2) . . ?
O16 Fe4 N6 75.01(19) . . ?
N5 Fe4 N6 170.1(2) . . ?
C1 O1 Fe1 110.8(4) . . ?
C1 O1 Fe2 131.8(4) . . ?
Fe1 O1 Fe2 105.03(19) . . ?
C15 O2 Fe1 133.8(4) . . ?
C14 O3 C16 116.4(6) . . ?
C17 O4 Fe2 129.4(4) . . ?
C17 O4 Fe1 109.7(4) . . ?
Fe2 O4 Fe1 104.16(19) . . ?
C31 O5 Fe1 133.4(4) . . ?
C30 O6 C32 116.8(6) . . ?
C33 O7 Fe2 137.6(4) . . ?
C33 O7 Fe3 113.1(4) . . ?
Fe2 O7 Fe3 107.1(2) . . ?
C47 O8 Fe3 134.5(4) . . ?
C46 O9 C48 116.4(6) . . ?
C49 O10 Fe3 111.3(3) . . ?
C49 O10 Fe2 128.7(4) . . ?
Fe3 O10 Fe2 104.34(18) . . ?
C62 O11 Fe3 134.5(4) . . ?
C63 O12 C64 115.9(7) . . ?
C65 O13 Fe4 114.2(4) . . ?
C65 O13 Fe2 130.7(4) . . ?
Fe4 O13 Fe2 107.8(2) . . ?
C79 O14 Fe4 134.1(4) . . ?
C78 O15 C80 116.0(6) . . ?
C81 O16 Fe2 133.2(4) . . ?
C81 O16 Fe4 113.8(4) . . ?
Fe2 O16 Fe4 108.8(2) . . ?
C95 O17 Fe4 135.4(4) . . ?
C94 O18 C96 116.3(6) . . ?
C9 N1 C2 118.9(5) . . ?
C9 N1 Fe1 126.7(5) . . ?
C2 N1 Fe1 114.2(4) . . ?
C25 N2 C18 118.5(5) . . ?
C25 N2 Fe1 127.3(4) . . ?
C18 N2 Fe1 113.8(4) . . ?
C41 N3 C34 117.9(6) . . ?
C41 N3 Fe3 126.9(4) . . ?
C34 N3 Fe3 115.1(4) . . ?
C57 N4 C50 118.3(5) . . ?
C57 N4 Fe3 127.4(4) . . ?
C50 N4 Fe3 114.3(4) . . ?
C73 N5 C66 118.1(6) . . ?
C73 N5 Fe4 126.7(5) . . ?
C66 N5 Fe4 115.2(4) . . ?
C89 N6 C82 117.5(6) . . ?
C89 N6 Fe4 126.7(5) . . ?
C82 N6 Fe4 115.7(4) . . ?
O1 C1 C2 109.4(5) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 112.4(5) . . ?
N1 C2 C1 106.5(5) . . ?
C3 C2 C1 114.2(5) . . ?
N1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C4 C3 C8 119.0(7) . . ?
C4 C3 C2 120.7(7) . . ?
C8 C3 C2 120.3(6) . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.1(7) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C3 120.0(8) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
N1 C9 C10 125.6(6) . . ?
N1 C9 H9 117.2 . . ?
C10 C9 H9 117.2 . . ?
C15 C10 C11 120.7(6) . . ?
C15 C10 C9 122.5(6) . . ?
C11 C10 C9 116.8(6) . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O3 C14 C13 125.6(7) . . ?
O3 C14 C15 113.8(6) . . ?
C13 C14 C15 120.6(7) . . ?
O2 C15 C10 123.9(6) . . ?
O2 C15 C14 118.1(6) . . ?
C10 C15 C14 118.0(6) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 108.2(5) . . ?
O4 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O4 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C19 111.9(5) . . ?
N2 C18 C17 106.9(5) . . ?
C19 C18 C17 114.1(5) . . ?
N2 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C17 C18 H18 107.9 . . ?
C20 C19 C24 119.7(7) . . ?
C20 C19 C18 120.2(7) . . ?
C24 C19 C18 120.0(6) . . ?
C19 C20 C21 119.8(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.5(8) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 119.9(8) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N2 C25 C26 125.3(6) . . ?
N2 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C31 C26 C27 120.3(6) . . ?
C31 C26 C25 122.6(6) . . ?
C27 C26 C25 117.1(6) . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O6 C30 C29 125.4(6) . . ?
O6 C30 C31 114.0(6) . . ?
C29 C30 C31 120.6(7) . . ?
O5 C31 C26 123.7(6) . . ?
O5 C31 C30 118.4(6) . . ?
C26 C31 C30 117.9(6) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 C34 109.1(5) . . ?
O7 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O7 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N3 C34 C35 113.5(5) . . ?
N3 C34 C33 106.9(5) . . ?
C35 C34 C33 111.3(5) . . ?
N3 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C33 C34 H34 108.3 . . ?
C40 C35 C36 120.0(7) . . ?
C40 C35 C34 120.1(6) . . ?
C36 C35 C34 119.8(7) . . ?
C35 C36 C37 119.9(8) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.4(8) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.2(9) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 120.7(8) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N3 C41 C42 126.4(6) . . ?
N3 C41 H41 116.8 . . ?
C42 C41 H41 116.8 . . ?
C47 C42 C43 119.3(6) . . ?
C47 C42 C41 121.8(6) . . ?
C43 C42 C41 118.9(6) . . ?
C44 C43 C42 121.3(7) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 119.5(7) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.9(7) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 O9 125.9(6) . . ?
C45 C46 C47 121.4(7) . . ?
O9 C46 C47 112.7(6) . . ?
O8 C47 C42 124.5(6) . . ?
O8 C47 C46 117.9(6) . . ?
C42 C47 C46 117.6(6) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C50 109.1(5) . . ?
O10 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O10 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
N4 C50 C51 114.6(5) . . ?
N4 C50 C49 105.6(5) . . ?
C51 C50 C49 113.4(5) . . ?
N4 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C49 C50 H50 107.6 . . ?
C56 C51 C52 118.6(6) . . ?
C56 C51 C50 121.0(6) . . ?
C52 C51 C50 120.4(6) . . ?
C53 C52 C51 121.5(6) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 119.8(7) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 121.5(6) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C51 119.5(6) . . ?
C55 C56 H56 120.3 . . ?
C51 C56 H56 120.3 . . ?
N4 C57 C58 124.7(6) . . ?
N4 C57 H57 117.7 . . ?
C58 C57 H57 117.7 . . ?
C59 C58 C62 120.6(6) . . ?
C59 C58 C57 117.1(6) . . ?
C62 C58 C57 122.3(6) . . ?
C60 C59 C58 121.3(8) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 119.1(8) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C63 C61 C60 121.7(7) . . ?
C63 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
O11 C62 C58 124.2(6) . . ?
O11 C62 C63 119.4(6) . . ?
C58 C62 C63 116.3(6) . . ?
C61 C63 O12 125.5(7) . . ?
C61 C63 C62 121.0(7) . . ?
O12 C63 C62 113.5(7) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O13 C65 C66 109.4(5) . . ?
O13 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
O13 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
N5 C66 C67 114.7(6) . . ?
N5 C66 C65 105.6(5) . . ?
C67 C66 C65 111.4(5) . . ?
N5 C66 H66 108.3 . . ?
C67 C66 H66 108.3 . . ?
C65 C66 H66 108.3 . . ?
C68 C67 C72 118.8(7) . . ?
C68 C67 C66 121.1(6) . . ?
C72 C67 C66 120.0(6) . . ?
C67 C68 C69 121.9(7) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C70 119.8(8) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 119.1(7) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 121.3(8) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C71 119.1(7) . . ?
C67 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
N5 C73 C74 125.8(6) . . ?
N5 C73 H73 117.1 . . ?
C74 C73 H73 117.1 . . ?
C79 C74 C75 119.6(6) . . ?
C79 C74 C73 122.7(6) . . ?
C75 C74 C73 117.7(6) . . ?
C76 C75 C74 121.2(7) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 119.7(7) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 120.8(7) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
O15 C78 C77 125.0(7) . . ?
O15 C78 C79 114.1(6) . . ?
C77 C78 C79 120.9(7) . . ?
O14 C79 C74 123.6(6) . . ?
O14 C79 C78 118.7(6) . . ?
C74 C79 C78 117.7(6) . . ?
O15 C80 H80A 109.5 . . ?
O15 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O15 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O16 C81 C82 109.3(5) . . ?
O16 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
O16 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
N6 C82 C83 114.9(5) . . ?
N6 C82 C81 106.1(5) . . ?
C83 C82 C81 109.5(5) . . ?
N6 C82 H82 108.7 . . ?
C83 C82 H82 108.7 . . ?
C81 C82 H82 108.7 . . ?
C84 C83 C88 118.7(6) . . ?
C84 C83 C82 121.0(6) . . ?
C88 C83 C82 120.0(6) . . ?
C83 C84 C85 120.4(7) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 120.7(7) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C87 C86 C85 119.0(7) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C86 C87 C88 120.2(7) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C83 C88 C87 121.0(7) . . ?
C83 C88 H88 119.5 . . ?
C87 C88 H88 119.5 . . ?
N6 C89 C90 125.4(6) . . ?
N6 C89 H89 117.3 . . ?
C90 C89 H89 117.3 . . ?
C95 C90 C91 120.7(6) . . ?
C95 C90 C89 122.7(6) . . ?
C91 C90 C89 116.6(7) . . ?
C92 C91 C90 121.3(7) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C92 C93 119.1(7) . . ?
C91 C92 H92 120.4 . . ?
C93 C92 H92 120.4 . . ?
C94 C93 C92 120.7(7) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
O18 C94 C93 125.3(6) . . ?
O18 C94 C95 114.0(6) . . ?
C93 C94 C95 120.7(7) . . ?
O17 C95 C90 124.0(6) . . ?
O17 C95 C94 118.5(6) . . ?
C90 C95 C94 117.5(6) . . ?
O18 C96 H96A 109.5 . . ?
O18 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O18 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Cl2W C1W Cl1W 112.8(5) . . ?
Cl2W C1W H1WA 109.0 . . ?
Cl1W C1W H1WA 109.0 . . ?
Cl2W C1W H1WB 109.0 . . ?
Cl1W C1W H1WB 109.0 . . ?
H1WA C1W H1WB 107.8 . . ?
Cl4W C2W Cl3W 105.1(6) . . ?
Cl4W C2W H2WA 110.7 . . ?
Cl3W C2W H2WA 110.7 . . ?
Cl4W C2W H2WB 110.7 . . ?
Cl3W C2W H2WB 110.7 . . ?
H2WA C2W H2WB 108.8 . . ?

_refine_diff_density_max         1.881
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.113

_shelxl_version_number           2012-9


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/diethylether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_mo_I06UB218_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1839484'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H39 Fe N2 O6, 2(C2 H3 N), C H4 O'
_chemical_formula_sum            'C49 H49 Fe N4 O7'
_chemical_formula_weight         861.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.7824(6)
_cell_length_b                   18.1395(8)
_cell_length_c                   11.3010(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.806(2)
_cell_angle_gamma                90
_cell_volume                     2178.04(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      23.86

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.403
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22062
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.662
_diffrn_reflns_theta_max         23.859
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.843
_reflns_number_total             6642
_reflns_number_gt                6402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.834

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'XT-2014 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 The value of sine(theta_max)/wavelength is 0.5691, because
crystals were poorly diffracting at high angles. This poor 
diffraction is likely related to the crystal size. Other attempts of 
crystallization were done, but no single crystals of better quality were obtained.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0316P)²+0.1194P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6642
_refine_ls_number_parameters     554
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47973(3) 0.54849(2) 0.64280(3) 0.01153(10) Uani 1 1 d . . . . .
O1 O 0.38820(17) 0.47073(10) 0.70070(16) 0.0160(4) Uani 1 1 d . . . . .
O2 O 0.51819(16) 0.64073(9) 0.56573(15) 0.0138(4) Uani 1 1 d . . . . .
O3 O 0.64445(17) 0.73060(10) 0.45180(17) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.46795(16) 0.50385(9) 0.45964(15) 0.0144(4) Uani 1 1 d . . . . .
H4O H 0.3967 0.5031 0.4158 0.017 Uiso 1 1 calc R U . . .
O5 O 0.56664(16) 0.58687(10) 0.79378(16) 0.0152(4) Uani 1 1 d . . . . .
O6 O 0.60114(19) 0.65128(10) 1.00315(17) 0.0235(5) Uani 1 1 d . . . . .
N1 N 0.2915(2) 0.58968(11) 0.60482(19) 0.0129(5) Uani 1 1 d . . . . .
N2 N 0.6396(2) 0.47914(11) 0.64736(19) 0.0135(5) Uani 1 1 d . . . . .
C1 C 0.2568(2) 0.46833(14) 0.6736(2) 0.0143(6) Uani 1 1 d . . . . .
H1 H 0.2336 0.4451 0.5926 0.017 Uiso 1 1 calc R U . . .
C2 C 0.2016(2) 0.42100(13) 0.7620(2) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.2639(3) 0.41210(15) 0.8786(3) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.3420 0.4364 0.9037 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2140(3) 0.36819(17) 0.9594(3) 0.0280(7) Uani 1 1 d . . . . .
H4 H 0.2575 0.3630 1.0394 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1012(3) 0.33200(16) 0.9236(3) 0.0286(7) Uani 1 1 d . . . . .
H5 H 0.0667 0.3018 0.9786 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0390(3) 0.34014(15) 0.8072(3) 0.0240(7) Uani 1 1 d . . . . .
H6 H -0.0382 0.3149 0.7818 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0877(3) 0.38479(15) 0.7267(3) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.0431 0.3907 0.6472 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2026(2) 0.54858(16) 0.6647(2) 0.0140(5) Uani 1 1 d . . . . .
H8 H 0.1188 0.5480 0.6108 0.017 Uiso 1 1 calc R U . . .
C9 C 0.1870(3) 0.58356(14) 0.7829(3) 0.0161(6) Uani 1 1 d . . . . .
C10 C 0.2874(3) 0.61241(15) 0.8641(3) 0.0191(6) Uani 1 1 d . . . . .
H10 H 0.3702 0.6105 0.8461 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2668(3) 0.64391(16) 0.9709(3) 0.0244(7) Uani 1 1 d . . . . .
H11 H 0.3354 0.6636 1.0258 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1456(3) 0.64677(16) 0.9979(3) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.1313 0.6693 1.0703 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0467(3) 0.61707(16) 0.9198(3) 0.0259(7) Uani 1 1 d . . . . .
H13 H -0.0357 0.6180 0.9392 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0667(3) 0.58578(15) 0.8129(3) 0.0211(6) Uani 1 1 d . . . . .
H14 H -0.0023 0.5656 0.7592 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2466(2) 0.63232(14) 0.5170(2) 0.0139(6) Uani 1 1 d . . . . .
H15 H 0.1576 0.6355 0.4960 0.017 Uiso 1 1 calc R U . . .
C16 C 0.3206(3) 0.67568(14) 0.4477(2) 0.0145(6) Uani 1 1 d . . . . .
C17 C 0.2572(3) 0.71851(14) 0.3523(2) 0.0182(6) Uani 1 1 d . . . . .
H17 H 0.1680 0.7160 0.3325 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3222(3) 0.76379(15) 0.2876(3) 0.0205(6) Uani 1 1 d . . . . .
H18 H 0.2788 0.7909 0.2214 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4537(3) 0.76987(14) 0.3198(2) 0.0191(6) Uani 1 1 d . . . . .
H19 H 0.4986 0.8029 0.2773 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5174(2) 0.72857(14) 0.4121(2) 0.0149(6) Uani 1 1 d . . . . .
C21 C 0.4530(3) 0.67866(14) 0.4780(2) 0.0137(6) Uani 1 1 d . . . . .
C22 C 0.7144(3) 0.78449(15) 0.3987(3) 0.0216(6) Uani 1 1 d . . . . .
H22A H 0.7104 0.7732 0.3133 0.032 Uiso 1 1 calc R U . . .
H22B H 0.8023 0.7838 0.4392 0.032 Uiso 1 1 calc R U . . .
H22C H 0.6785 0.8334 0.4072 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5253(3) 0.43241(14) 0.4590(2) 0.0140(6) Uani 1 1 d . . . . .
H23 H 0.4752 0.3970 0.4995 0.017 Uiso 1 1 calc R U . . .
C24 C 0.5291(2) 0.40376(14) 0.3340(2) 0.0144(6) Uani 1 1 d . . . . .
C25 C 0.5459(3) 0.44965(14) 0.2402(2) 0.0174(6) Uani 1 1 d . . . . .
H25 H 0.5537 0.5013 0.2532 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5513(3) 0.42085(16) 0.1276(3) 0.0215(6) Uani 1 1 d . . . . .
H26 H 0.5621 0.4528 0.0635 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5409(3) 0.34518(16) 0.1082(3) 0.0223(7) Uani 1 1 d . . . . .
H27 H 0.5453 0.3254 0.0312 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5243(3) 0.29898(15) 0.2011(3) 0.0222(6) Uani 1 1 d . . . . .
H28 H 0.5171 0.2473 0.1882 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5181(3) 0.32796(15) 0.3131(3) 0.0182(6) Uani 1 1 d . . . . .
H29 H 0.5062 0.2959 0.3766 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6560(2) 0.43967(14) 0.5364(2) 0.0140(5) Uani 1 1 d . . . . .
H30 H 0.6874 0.3889 0.5595 0.017 Uiso 1 1 calc R U . . .
C31 C 0.7551(2) 0.47852(15) 0.4786(2) 0.0145(6) Uani 1 1 d . . . . .
C32 C 0.8508(3) 0.43624(16) 0.4451(2) 0.0189(6) Uani 1 1 d . . . . .
H32 H 0.8508 0.3843 0.4564 0.023 Uiso 1 1 calc R U . . .
C33 C 0.9463(3) 0.46889(17) 0.3956(3) 0.0231(7) Uani 1 1 d . . . . .
H33 H 1.0112 0.4394 0.3729 0.028 Uiso 1 1 calc R U . . .
C34 C 0.9470(2) 0.54445(19) 0.3792(2) 0.0209(6) Uani 1 1 d . . . . .
H34 H 1.0119 0.5669 0.3445 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8528(3) 0.58710(17) 0.4135(2) 0.0218(6) Uani 1 1 d . . . . .
H35 H 0.8539 0.6391 0.4032 0.026 Uiso 1 1 calc R U . . .
C36 C 0.7568(2) 0.55467(18) 0.4629(2) 0.0179(6) Uani 1 1 d . . . . .
H36 H 0.6924 0.5844 0.4860 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7191(2) 0.46345(14) 0.7421(2) 0.0151(6) Uani 1 1 d . . . . .
H37 H 0.7786 0.4259 0.7343 0.018 Uiso 1 1 calc R U . . .
C38 C 0.7275(2) 0.49670(14) 0.8584(2) 0.0156(6) Uani 1 1 d . . . . .
C39 C 0.8182(3) 0.46969(15) 0.9522(2) 0.0199(6) Uani 1 1 d . . . . .
H39 H 0.8684 0.4286 0.9383 0.024 Uiso 1 1 calc R U . . .
C40 C 0.8355(3) 0.50190(16) 1.0635(2) 0.0219(6) Uani 1 1 d . . . . .
H40 H 0.8965 0.4827 1.1266 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7633(3) 0.56288(15) 1.0838(2) 0.0191(6) Uani 1 1 d . . . . .
H41 H 0.7755 0.5852 1.1610 0.023 Uiso 1 1 calc R U . . .
C42 C 0.6747(3) 0.59106(15) 0.9933(2) 0.0166(6) Uani 1 1 d . . . . .
C43 C 0.6521(2) 0.55783(15) 0.8774(2) 0.0140(5) Uani 1 1 d . . . . .
C44 C 0.6247(3) 0.68904(18) 1.1154(3) 0.0327(8) Uani 1 1 d . . . . .
H44A H 0.7127 0.7052 1.1320 0.049 Uiso 1 1 calc R U . . .
H44B H 0.6084 0.6558 1.1794 0.049 Uiso 1 1 calc R U . . .
H44C H 0.5692 0.7320 1.1121 0.049 Uiso 1 1 calc R U . . .
N1W N 0.0261(3) 0.74701(15) 0.5608(3) 0.0423(8) Uani 1 1 d . . . . .
C1W C 0.0726(3) 0.76686(17) 0.6529(4) 0.0327(8) Uani 1 1 d . . . . .
C2W C 0.1324(3) 0.7938(2) 0.7704(3) 0.0415(9) Uani 1 1 d . . . . .
H2WA H 0.2074 0.8225 0.7620 0.062 Uiso 1 1 calc R U . . .
H2WB H 0.1568 0.7519 0.8240 0.062 Uiso 1 1 calc R U . . .
H2WC H 0.0732 0.8251 0.8042 0.062 Uiso 1 1 calc R U . . .
O1W O 0.24554(18) 0.49473(11) 0.32485(18) 0.0263(5) Uani 1 1 d . . . . .
H1W H 0.2316 0.4493 0.3169 0.039 Uiso 1 1 calc R U . . .
C5W C 0.2350(3) 0.52742(17) 0.2118(3) 0.0341(8) Uani 1 1 d . . . . .
H5WA H 0.2841 0.4991 0.1621 0.051 Uiso 1 1 calc R U . . .
H5WB H 0.2671 0.5780 0.2205 0.051 Uiso 1 1 calc R U . . .
H5WC H 0.1464 0.5281 0.1733 0.051 Uiso 1 1 calc R U . . .
N2W N 0.1893(2) 0.34537(16) 0.2843(3) 0.0333(6) Uani 1 1 d . . . . .
C3W C 0.2088(3) 0.28434(18) 0.2751(3) 0.0240(7) Uani 1 1 d . . . . .
C4W C 0.2341(3) 0.20682(17) 0.2634(3) 0.0337(8) Uani 1 1 d . . . . .
H4WA H 0.2223 0.1936 0.1781 0.040 Uiso 1 1 calc R U . . .
H4WB H 0.1763 0.1779 0.3031 0.040 Uiso 1 1 calc R U . . .
H4WC H 0.3211 0.1962 0.3010 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9005(18) . ?
Fe1 O5 1.9312(18) . ?
Fe1 O2 1.9629(17) . ?
Fe1 N2 2.128(2) . ?
Fe1 N1 2.137(2) . ?
Fe1 O4 2.2060(17) . ?
O1 C1 1.398(3) . ?
O2 C21 1.309(3) . ?
O3 C20 1.367(3) . ?
O3 C22 1.428(3) . ?
O4 C23 1.437(3) . ?
O4 H4O 0.8400 . ?
O5 C43 1.312(3) . ?
O6 C42 1.365(3) . ?
O6 C44 1.426(3) . ?
N1 C15 1.286(3) . ?
N1 C8 1.468(3) . ?
N2 C37 1.284(3) . ?
N2 C30 1.480(3) . ?
C1 C2 1.514(4) . ?
C1 C8 1.566(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.382(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.513(4) . ?
C8 H8 1.0000 . ?
C9 C14 1.396(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.442(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(4) . ?
C16 C21 1.412(4) . ?
C17 C18 1.370(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.426(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.512(4) . ?
C23 C30 1.532(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.383(4) . ?
C24 C29 1.397(4) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.517(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.389(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.436(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(4) . ?
C38 C43 1.413(4) . ?
C39 C40 1.371(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.425(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1W C1W 1.134(5) . ?
C1W C2W 1.458(5) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O1W C5W 1.396(4) . ?
O1W H1W 0.8400 . ?
C5W H5WA 0.9800 . ?
C5W H5WB 0.9800 . ?
C5W H5WC 0.9800 . ?
N2W C3W 1.135(4) . ?
C3W C4W 1.443(5) . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O5 99.53(8) . . ?
O1 Fe1 O2 161.22(7) . . ?
O5 Fe1 O2 88.70(7) . . ?
O1 Fe1 N2 91.09(8) . . ?
O5 Fe1 N2 85.55(8) . . ?
O2 Fe1 N2 106.45(8) . . ?
O1 Fe1 N1 78.31(8) . . ?
O5 Fe1 N1 110.66(8) . . ?
O2 Fe1 N1 82.99(8) . . ?
N2 Fe1 N1 161.75(8) . . ?
O1 Fe1 O4 95.76(7) . . ?
O5 Fe1 O4 154.56(7) . . ?
O2 Fe1 O4 83.07(7) . . ?
N2 Fe1 O4 73.90(7) . . ?
N1 Fe1 O4 92.23(7) . . ?
C1 O1 Fe1 120.92(15) . . ?
C21 O2 Fe1 131.10(16) . . ?
C20 O3 C22 116.9(2) . . ?
C23 O4 Fe1 112.34(14) . . ?
C23 O4 H4O 109.5 . . ?
Fe1 O4 H4O 117.4 . . ?
C43 O5 Fe1 131.82(17) . . ?
C42 O6 C44 116.0(2) . . ?
C15 N1 C8 118.1(2) . . ?
C15 N1 Fe1 125.82(18) . . ?
C8 N1 Fe1 113.74(15) . . ?
C37 N2 C30 116.1(2) . . ?
C37 N2 Fe1 125.04(18) . . ?
C30 N2 Fe1 118.58(16) . . ?
O1 C1 C2 111.7(2) . . ?
O1 C1 C8 109.80(19) . . ?
C2 C1 C8 112.6(2) . . ?
O1 C1 H1 107.5 . . ?
C2 C1 H1 107.5 . . ?
C8 C1 H1 107.5 . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 120.4(2) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N1 C8 C9 111.9(2) . . ?
N1 C8 C1 103.61(19) . . ?
C9 C8 C1 115.5(2) . . ?
N1 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C1 C8 H8 108.5 . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 118.3(2) . . ?
C10 C9 C8 123.2(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
N1 C15 C16 125.2(2) . . ?
N1 C15 H15 117.4 . . ?
C16 C15 H15 117.4 . . ?
C17 C16 C21 120.2(2) . . ?
C17 C16 C15 118.4(2) . . ?
C21 C16 C15 121.3(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O3 C20 C19 125.5(2) . . ?
O3 C20 C21 113.3(2) . . ?
C19 C20 C21 121.2(2) . . ?
O2 C21 C16 123.6(2) . . ?
O2 C21 C20 118.9(2) . . ?
C16 C21 C20 117.4(2) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C24 113.3(2) . . ?
O4 C23 C30 105.92(19) . . ?
C24 C23 C30 113.3(2) . . ?
O4 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C30 C23 H23 108.1 . . ?
C25 C24 C29 118.8(3) . . ?
C25 C24 C23 122.4(2) . . ?
C29 C24 C23 118.8(2) . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
N2 C30 C31 109.5(2) . . ?
N2 C30 C23 107.1(2) . . ?
C31 C30 C23 116.1(2) . . ?
N2 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C23 C30 H30 107.9 . . ?
C32 C31 C36 119.1(3) . . ?
C32 C31 C30 118.1(2) . . ?
C36 C31 C30 122.7(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
N2 C37 C38 126.9(2) . . ?
N2 C37 H37 116.6 . . ?
C38 C37 H37 116.6 . . ?
C39 C38 C43 120.4(2) . . ?
C39 C38 C37 118.2(2) . . ?
C43 C38 C37 121.3(2) . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O6 C42 C41 125.2(2) . . ?
O6 C42 C43 113.8(2) . . ?
C41 C42 C43 121.0(2) . . ?
O5 C43 C38 123.9(2) . . ?
O5 C43 C42 118.8(2) . . ?
C38 C43 C42 117.3(2) . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1W C1W C2W 178.9(3) . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C5W O1W H1W 109.5 . . ?
O1W C5W H5WA 109.5 . . ?
O1W C5W H5WB 109.5 . . ?
H5WA C5W H5WB 109.5 . . ?
O1W C5W H5WC 109.5 . . ?
H5WA C5W H5WC 109.5 . . ?
H5WB C5W H5WC 109.5 . . ?
N2W C3W C4W 179.7(4) . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.037

_shelxl_version_number           2012-9


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_mo_I06UB166A_0m
_database_code_depnum_ccdc_archive 'CCDC 1839485'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H90 Fe4 N6 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H96 Fe4 N8 O18'
_chemical_formula_weight         1921.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2369(6)
_cell_length_b                   27.7723(16)
_cell_length_c                   14.2521(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.288(2)
_cell_angle_gamma                90
_cell_volume                     4481.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9510
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      26.31

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145485
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18383
_reflns_number_gt                17502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0281P)²+3.7247P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         18383
_refine_ls_number_parameters     1179
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67775(4) 0.23134(2) 0.33726(4) 0.01263(11) Uani 1 1 d . . . . .
Fe2 Fe 0.46523(4) 0.29680(2) 0.18853(4) 0.00747(10) Uani 1 1 d . U . . .
Fe3 Fe 0.24751(4) 0.26750(2) -0.01200(4) 0.01176(11) Uani 1 1 d . . . . .
Fe4 Fe 0.49928(4) 0.40687(2) 0.27578(4) 0.01192(11) Uani 1 1 d . . . . .
O1 O 0.6327(2) 0.27119(10) 0.21123(19) 0.0134(5) Uani 1 1 d . U . . .
O2 O 0.7033(2) 0.22158(10) 0.4777(2) 0.0211(6) Uani 1 1 d . . . . .
O3 O 0.7129(3) 0.17918(11) 0.6435(2) 0.0286(7) Uani 1 1 d . . . . .
O4 O 0.5041(2) 0.24588(9) 0.2938(2) 0.0145(5) Uani 1 1 d . U . . .
O5 O 0.8143(2) 0.20149(10) 0.3258(2) 0.0214(6) Uani 1 1 d . . . . .
O6 O 1.0223(3) 0.19043(12) 0.3205(3) 0.0344(8) Uani 1 1 d . . . . .
O7 O 0.4228(2) 0.28282(9) 0.0404(2) 0.0135(5) Uani 1 1 d . . . . .
O8 O 0.1051(2) 0.23310(10) -0.0250(2) 0.0166(5) Uani 1 1 d . . . . .
O9 O -0.0937(2) 0.21716(10) -0.0027(2) 0.0215(6) Uani 1 1 d . . . . .
O10 O 0.2903(2) 0.28253(9) 0.13500(19) 0.0133(5) Uani 1 1 d . U . . .
O11 O 0.2265(2) 0.27860(9) -0.1511(2) 0.0176(6) Uani 1 1 d . . . . .
O12 O 0.2556(3) 0.27057(12) -0.3207(2) 0.0266(7) Uani 1 1 d . . . . .
O13 O 0.5241(2) 0.36238(9) 0.1739(2) 0.0133(5) Uani 1 1 d . . . . .
O14 O 0.3961(2) 0.44385(10) 0.3218(2) 0.0180(6) Uani 1 1 d . . . . .
O15 O 0.3049(3) 0.48351(11) 0.4420(2) 0.0224(6) Uani 1 1 d . . . . .
O16 O 0.4310(2) 0.34258(9) 0.2859(2) 0.0139(5) Uani 1 1 d . . . . .
O17 O 0.6316(2) 0.44891(10) 0.2961(2) 0.0178(6) Uani 1 1 d . . . . .
O18 O 0.7547(3) 0.52175(12) 0.2698(3) 0.0315(8) Uani 1 1 d . . . . .
N1 N 0.7805(2) 0.29520(12) 0.3886(2) 0.0131(6) Uani 1 1 d . . . . .
N2 N 0.5947(3) 0.16262(11) 0.2966(2) 0.0150(7) Uani 1 1 d . . . . .
N3 N 0.3272(3) 0.19914(11) -0.0020(2) 0.0137(6) Uani 1 1 d . . . . .
N4 N 0.1703(3) 0.33609(11) -0.0174(2) 0.0128(6) Uani 1 1 d . . . . .
N5 N 0.4074(3) 0.44055(11) 0.1305(2) 0.0142(6) Uani 1 1 d . . . . .
N6 N 0.5967(3) 0.38455(11) 0.4303(2) 0.0129(6) Uani 1 1 d . . . . .
C1 C 0.7310(3) 0.29709(15) 0.2083(3) 0.0155(7) Uani 1 1 d . . . . .
H1A H 0.7059 0.3185 0.1482 0.019 Uiso 1 1 calc R U . . .
H1B H 0.7910 0.2744 0.2032 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7837(3) 0.32694(14) 0.3051(3) 0.0140(7) Uani 1 1 d . . . . .
H2A H 0.7299 0.3549 0.2993 0.017 Uiso 1 1 calc R U . . .
C3 C 0.9043(3) 0.34657(14) 0.3217(3) 0.0155(8) Uani 1 1 d . . . . .
C4 C 0.9199(3) 0.39577(15) 0.3173(3) 0.0206(8) Uani 1 1 d . . . . .
H4A H 0.8541 0.4167 0.3030 0.025 Uiso 1 1 calc R U . . .
C5 C 1.0306(4) 0.41509(15) 0.3337(4) 0.0250(9) Uani 1 1 d . . . . .
H5A H 1.0401 0.4489 0.3308 0.030 Uiso 1 1 calc R U . . .
C6 C 1.1263(3) 0.38482(16) 0.3540(3) 0.0219(9) Uani 1 1 d . . . . .
H6A H 1.2023 0.3978 0.3661 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1111(3) 0.33562(15) 0.3567(3) 0.0193(8) Uani 1 1 d . . . . .
H7A H 1.1768 0.3148 0.3694 0.023 Uiso 1 1 calc R U . . .
C8 C 1.0012(3) 0.31615(14) 0.3411(3) 0.0176(8) Uani 1 1 d . . . . .
H8A H 0.9919 0.2823 0.3436 0.021 Uiso 1 1 calc R U . . .
C9 C 0.8381(3) 0.30831(14) 0.4801(3) 0.0160(8) Uani 1 1 d . . . . .
H9A H 0.8843 0.3368 0.4904 0.019 Uiso 1 1 calc R U . . .
C10 C 0.9080(4) 0.30333(17) 0.6642(3) 0.0241(9) Uani 1 1 d . . . . .
H10A H 0.9512 0.3321 0.6674 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8384(3) 0.28332(14) 0.5689(3) 0.0178(8) Uani 1 1 d . . . . .
C12 C 0.9133(4) 0.28141(18) 0.7512(3) 0.0295(11) Uani 1 1 d . . . . .
H12A H 0.9603 0.2949 0.8151 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8493(4) 0.23894(18) 0.7468(3) 0.0278(10) Uani 1 1 d . . . . .
H13A H 0.8544 0.2236 0.8078 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7799(3) 0.21949(15) 0.6554(3) 0.0205(9) Uani 1 1 d . . . . .
C15 C 0.7729(3) 0.24115(15) 0.5630(3) 0.0186(8) Uani 1 1 d . . . . .
C16 C 0.7117(6) 0.1583(2) 0.7341(4) 0.0471(14) Uani 1 1 d . . . . .
H16A H 0.7924 0.1496 0.7786 0.071 Uiso 1 1 calc R U . . .
H16B H 0.6623 0.1293 0.7174 0.071 Uiso 1 1 calc R U . . .
H16C H 0.6796 0.1815 0.7687 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4417(3) 0.21013(14) 0.3223(3) 0.0183(8) Uani 1 1 d . . . . .
H17A H 0.3558 0.2165 0.2904 0.022 Uiso 1 1 calc R U . . .
H17B H 0.4648 0.2105 0.3969 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4695(3) 0.16046(14) 0.2884(3) 0.0165(8) Uani 1 1 d . . . . .
H18A H 0.4175 0.1556 0.2155 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4456(3) 0.12048(14) 0.3499(3) 0.0186(8) Uani 1 1 d . . . . .
C20 C 0.3428(4) 0.09396(15) 0.3089(4) 0.0228(9) Uani 1 1 d . . . . .
H20 H 0.2903 0.0997 0.2410 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3157(4) 0.05883(16) 0.3666(4) 0.0313(11) Uani 1 1 d . . . . .
H21A H 0.2443 0.0411 0.3383 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3922(5) 0.04992(16) 0.4643(4) 0.0342(11) Uani 1 1 d . . . . .
H22A H 0.3746 0.0255 0.5032 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4955(5) 0.07668(17) 0.5062(4) 0.0345(11) Uani 1 1 d . . . . .
H23A H 0.5485 0.0707 0.5738 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5212(4) 0.11239(16) 0.4488(4) 0.0264(9) Uani 1 1 d . . . . .
H24A H 0.5909 0.1312 0.4778 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6388(3) 0.12483(14) 0.2736(3) 0.0184(8) Uani 1 1 d . . . . .
H25A H 0.5901 0.0970 0.2558 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7560(4) 0.12042(14) 0.2721(3) 0.0193(8) Uani 1 1 d . . . . .
C27 C 0.7875(4) 0.07608(16) 0.2412(4) 0.0279(10) Uani 1 1 d . . . . .
H27A H 0.7320 0.0504 0.2222 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8968(4) 0.06958(17) 0.2381(4) 0.0290(10) Uani 1 1 d . . . . .
H28A H 0.9169 0.0396 0.2169 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9792(4) 0.10716(17) 0.2664(3) 0.0267(10) Uani 1 1 d . . . . .
H29A H 1.0559 0.1023 0.2661 0.032 Uiso 1 1 calc R U . . .
C30 C 0.9501(4) 0.15061(16) 0.2941(3) 0.0223(9) Uani 1 1 d . . . . .
C31 C 0.8362(3) 0.15902(15) 0.2982(3) 0.0186(8) Uani 1 1 d . . . . .
C32 C 1.1346(4) 0.1857(2) 0.3139(5) 0.0460(14) Uani 1 1 d . . . . .
H32A H 1.1817 0.1619 0.3634 0.069 Uiso 1 1 calc R U . . .
H32B H 1.1753 0.2169 0.3283 0.069 Uiso 1 1 calc R U . . .
H32C H 1.1245 0.1753 0.2454 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4799(3) 0.25296(13) -0.0072(3) 0.0158(8) Uani 1 1 d . . . . .
H33A H 0.5662 0.2584 0.0230 0.019 Uiso 1 1 calc R U . . .
H33B H 0.4514 0.2605 -0.0805 0.019 Uiso 1 1 calc R U . . .
C34 C 0.4521(3) 0.20057(14) 0.0079(3) 0.0169(8) Uani 1 1 d . . . . .
H34A H 0.5024 0.1912 0.0790 0.020 Uiso 1 1 calc R U . . .
C35 C 0.4766(4) 0.16531(15) -0.0629(4) 0.0248(10) Uani 1 1 d . . . . .
C36 C 0.5583(5) 0.12847(16) -0.0229(5) 0.0365(12) Uani 1 1 d . . . . .
H36A H 0.6014 0.1265 0.0482 0.044 Uiso 1 1 calc R U . . .
C37 C 0.5768(6) 0.09473(18) -0.0866(6) 0.0544(19) Uani 1 1 d . . . . .
H37A H 0.6338 0.0701 -0.0593 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5131(6) 0.0967(2) -0.1892(6) 0.0568(19) Uani 1 1 d . . . . .
H38A H 0.5243 0.0728 -0.2325 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4332(6) 0.1332(2) -0.2293(5) 0.0571(18) Uani 1 1 d . . . . .
H39A H 0.3907 0.1348 -0.3005 0.068 Uiso 1 1 calc R U . . .
C40 C 0.4134(5) 0.1683(2) -0.1662(4) 0.0389(12) Uani 1 1 d . . . . .
H40A H 0.3578 0.1934 -0.1941 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2829(3) 0.15863(14) 0.0082(3) 0.0160(8) Uani 1 1 d . . . . .
H41A H 0.3309 0.1310 0.0150 0.019 Uiso 1 1 calc R U . . .
C42 C 0.1673(3) 0.15082(14) 0.0103(3) 0.0162(8) Uani 1 1 d . . . . .
C43 C 0.1387(4) 0.10430(14) 0.0320(3) 0.0200(8) Uani 1 1 d . . . . .
H43A H 0.1931 0.0788 0.0397 0.024 Uiso 1 1 calc R U . . .
C44 C 0.0341(4) 0.09498(15) 0.0422(3) 0.0219(9) Uani 1 1 d . . . . .
H44A H 0.0165 0.0633 0.0576 0.026 Uiso 1 1 calc R U . . .
C45 C -0.0471(3) 0.13238(15) 0.0299(3) 0.0204(8) Uani 1 1 d . . . . .
H45A H -0.1201 0.1259 0.0366 0.025 Uiso 1 1 calc R U . . .
C46 C -0.0220(3) 0.17829(14) 0.0083(3) 0.0165(8) Uani 1 1 d . . . . .
C47 C 0.0860(3) 0.18891(14) -0.0034(3) 0.0144(8) Uani 1 1 d . . . . .
C48 C -0.1982(4) 0.21021(18) 0.0178(4) 0.0307(11) Uani 1 1 d . . . . .
H48A H -0.2501 0.1872 -0.0311 0.046 Uiso 1 1 calc R U . . .
H48B H -0.2392 0.2410 0.0117 0.046 Uiso 1 1 calc R U . . .
H48C H -0.1768 0.1976 0.0866 0.046 Uiso 1 1 calc R U . . .
C49 C 0.1949(3) 0.30625(14) 0.1500(3) 0.0171(8) Uani 1 1 d . . . . .
H49A H 0.2200 0.3169 0.2214 0.020 Uiso 1 1 calc R U . . .
H49B H 0.1277 0.2838 0.1355 0.020 Uiso 1 1 calc R U . . .
C50 C 0.1567(3) 0.34994(14) 0.0789(3) 0.0164(8) Uani 1 1 d . . . . .
H50A H 0.2124 0.3770 0.1104 0.020 Uiso 1 1 calc R U . . .
C51 C 0.0319(3) 0.36710(15) 0.0594(3) 0.0181(8) Uani 1 1 d . . . . .
C52 C 0.0134(4) 0.41327(16) 0.0884(3) 0.0248(9) Uani 1 1 d . . . . .
H52A H 0.0787 0.4338 0.1221 0.030 Uiso 1 1 calc R U . . .
C53 C -0.1015(4) 0.42925(18) 0.0677(4) 0.0318(11) Uani 1 1 d . . . . .
H53A H -0.1141 0.4607 0.0879 0.038 Uiso 1 1 calc R U . . .
C54 C -0.1959(4) 0.40017(19) 0.0187(3) 0.0310(11) Uani 1 1 d . . . . .
H54A H -0.2738 0.4117 0.0037 0.037 Uiso 1 1 calc R U . . .
C55 C -0.1781(4) 0.35371(18) -0.0094(4) 0.0288(10) Uani 1 1 d . . . . .
H55A H -0.2438 0.3333 -0.0427 0.035 Uiso 1 1 calc R U . . .
C56A C -0.0640(3) 0.33717(15) 0.0116(3) 0.0211(9) Uani 1 1 d . . . . .
H56A H -0.0517 0.3054 -0.0069 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1466(3) 0.36740(14) -0.0882(3) 0.0150(8) Uani 1 1 d . . . . .
H57A H 0.1178 0.3978 -0.0772 0.018 Uiso 1 1 calc R U . . .
C58 C 0.1603(3) 0.36038(14) -0.1838(3) 0.0154(8) Uani 1 1 d . . . . .
C59 C 0.1294(3) 0.39933(15) -0.2528(3) 0.0212(8) Uani 1 1 d . . . . .
H59A H 0.1031 0.4288 -0.2348 0.025 Uiso 1 1 calc R U . . .
C60 C 0.1376(4) 0.39450(16) -0.3465(3) 0.0249(9) Uani 1 1 d . . . . .
H60A H 0.1150 0.4204 -0.3936 0.030 Uiso 1 1 calc R U . . .
C61 C 0.1794(4) 0.35134(17) -0.3720(3) 0.0254(9) Uani 1 1 d . . . . .
H61A H 0.1855 0.3483 -0.4362 0.030 Uiso 1 1 calc R U . . .
C62 C 0.2115(3) 0.31362(15) -0.3050(3) 0.0199(8) Uani 1 1 d . . . . .
C63 C 0.2003(3) 0.31624(14) -0.2084(3) 0.0160(8) Uani 1 1 d . . . . .
C64 C 0.2721(5) 0.2658(2) -0.4147(4) 0.0367(11) Uani 1 1 d . . . . .
H64A H 0.1949 0.2643 -0.4708 0.055 Uiso 1 1 calc R U . . .
H64B H 0.3162 0.2362 -0.4135 0.055 Uiso 1 1 calc R U . . .
H64C H 0.3164 0.2935 -0.4239 0.055 Uiso 1 1 calc R U . . .
C65 C 0.5394(3) 0.38588(14) 0.0921(3) 0.0156(8) Uani 1 1 d . . . . .
H65A H 0.5390 0.3620 0.0403 0.019 Uiso 1 1 calc R U . . .
H65B H 0.6161 0.4030 0.1161 0.019 Uiso 1 1 calc R U . . .
C66 C 0.4382(3) 0.42188(13) 0.0460(3) 0.0152(8) Uani 1 1 d . . . . .
H66A H 0.3683 0.4044 -0.0029 0.018 Uiso 1 1 calc R U . . .
C67 C 0.4757(3) 0.46016(13) -0.0109(3) 0.0155(8) Uani 1 1 d . . . . .
C68 C 0.4310(4) 0.46134(15) -0.1159(3) 0.0225(9) Uani 1 1 d . . . . .
H68A H 0.3690 0.4401 -0.1536 0.027 Uiso 1 1 calc R U . . .
C69 C 0.4770(4) 0.49378(16) -0.1666(3) 0.0273(10) Uani 1 1 d . . . . .
H69A H 0.4464 0.4945 -0.2386 0.033 Uiso 1 1 calc R U . . .
C70 C 0.5660(4) 0.52444(16) -0.1125(4) 0.0276(10) Uani 1 1 d . . . . .
H70A H 0.5974 0.5463 -0.1471 0.033 Uiso 1 1 calc R U . . .
C71 C 0.6103(4) 0.52389(15) -0.0080(4) 0.0261(9) Uani 1 1 d . . . . .
H71A H 0.6719 0.5454 0.0289 0.031 Uiso 1 1 calc R U . . .
C72 C 0.5656(4) 0.49213(15) 0.0435(3) 0.0209(9) Uani 1 1 d . . . . .
H72A H 0.5960 0.4921 0.1155 0.025 Uiso 1 1 calc R U . . .
C73 C 0.3236(3) 0.47173(13) 0.1092(3) 0.0158(8) Uani 1 1 d . . . . .
H73A H 0.2891 0.4824 0.0409 0.019 Uiso 1 1 calc R U . . .
C74 C 0.2776(3) 0.49190(14) 0.1802(3) 0.0165(8) Uani 1 1 d . . . . .
C75 C 0.1872(4) 0.52647(15) 0.1412(4) 0.0233(9) Uani 1 1 d . . . . .
H75A H 0.1600 0.5353 0.0717 0.028 Uiso 1 1 calc R U . . .
C76 C 0.1380(4) 0.54741(15) 0.2038(4) 0.0252(9) Uani 1 1 d . . . . .
H76A H 0.0778 0.5710 0.1776 0.030 Uiso 1 1 calc R U . . .
C77 C 0.1769(4) 0.53400(15) 0.3055(3) 0.0223(9) Uani 1 1 d . . . . .
H77 H 0.1434 0.5488 0.3484 0.027 Uiso 1 1 calc R U . . .
C78 C 0.2632(3) 0.49949(14) 0.3445(3) 0.0167(8) Uani 1 1 d . . . . .
C79 C 0.3162(3) 0.47697(13) 0.2817(3) 0.0155(8) Uani 1 1 d . . . . .
C80 C 0.2567(4) 0.50507(18) 0.5087(4) 0.0313(10) Uani 1 1 d . . . . .
H80A H 0.2747 0.5396 0.5147 0.047 Uiso 1 1 calc R U . . .
H80B H 0.2913 0.4899 0.5756 0.047 Uiso 1 1 calc R U . . .
H80C H 0.1709 0.5005 0.4814 0.047 Uiso 1 1 calc R U . . .
C81 C 0.4249(3) 0.33353(14) 0.3805(3) 0.0146(8) Uani 1 1 d . . . . .
H81A H 0.4004 0.2998 0.3835 0.017 Uiso 1 1 calc R U . . .
H81B H 0.3656 0.3550 0.3904 0.017 Uiso 1 1 calc R U . . .
C82 C 0.5467(3) 0.34242(14) 0.4643(3) 0.0153(8) Uani 1 1 d . . . . .
H82A H 0.5978 0.3138 0.4679 0.018 Uiso 1 1 calc R U . . .
C83 C 0.5360(3) 0.34825(15) 0.5656(3) 0.0181(8) Uani 1 1 d . . . . .
C84 C 0.5818(4) 0.31345(17) 0.6402(3) 0.0260(10) Uani 1 1 d . . . . .
H84A H 0.6251 0.2871 0.6292 0.031 Uiso 1 1 calc R U . . .
C85 C 0.5648(4) 0.31697(19) 0.7307(4) 0.0339(11) Uani 1 1 d . . . . .
H85A H 0.5967 0.2930 0.7813 0.041 Uiso 1 1 calc R U . . .
C86 C 0.5022(4) 0.35474(19) 0.7480(3) 0.0321(11) Uani 1 1 d . . . . .
H86A H 0.4901 0.3569 0.8099 0.039 Uiso 1 1 calc R U . . .
C87 C 0.4568(4) 0.38978(17) 0.6736(3) 0.0283(10) Uani 1 1 d . . . . .
H87A H 0.4135 0.4159 0.6851 0.034 Uiso 1 1 calc R U . . .
C88 C 0.4737(4) 0.38725(15) 0.5826(3) 0.0210(8) Uani 1 1 d . . . . .
H88A H 0.4433 0.4117 0.5328 0.025 Uiso 1 1 calc R U . . .
C89 C 0.6911(3) 0.40325(15) 0.4933(3) 0.0176(8) Uani 1 1 d . . . . .
H89A H 0.7225 0.3897 0.5595 0.021 Uiso 1 1 calc R U . . .
C90 C 0.7550(3) 0.44319(14) 0.4731(3) 0.0167(8) Uani 1 1 d . . . . .
C91 C 0.8550(4) 0.46027(16) 0.5544(3) 0.0245(9) Uani 1 1 d . . . . .
H91A H 0.8775 0.4455 0.6191 0.029 Uiso 1 1 calc R U . . .
C92 C 0.9196(4) 0.49780(17) 0.5411(4) 0.0284(10) Uani 1 1 d . . . . .
H92A H 0.9867 0.5090 0.5965 0.034 Uiso 1 1 calc R U . . .
C93 C 0.8874(4) 0.51960(16) 0.4470(4) 0.0252(9) Uani 1 1 d . . . . .
H93A H 0.9323 0.5460 0.4386 0.030 Uiso 1 1 calc R U . . .
C94 C 0.7907(3) 0.50349(14) 0.3651(3) 0.0203(8) Uani 1 1 d . . . . .
C95 C 0.7208(3) 0.46438(14) 0.3759(3) 0.0175(8) Uani 1 1 d . . . . .
C96 C 0.8231(6) 0.5609(2) 0.2561(5) 0.0547(17) Uani 1 1 d . . . . .
H96A H 0.8278 0.5865 0.3049 0.082 Uiso 1 1 calc R U . . .
H96B H 0.7855 0.5735 0.1870 0.082 Uiso 1 1 calc R U . . .
H96C H 0.9028 0.5496 0.2669 0.082 Uiso 1 1 calc R U . . .
N1W N 0.9547(4) 0.47559(16) 0.8450(3) 0.0393(10) Uani 1 1 d . . . . .
C1W C 0.8626(4) 0.45968(17) 0.8145(4) 0.0302(10) Uani 1 1 d . . . . .
C2W C 0.7438(5) 0.4393(2) 0.7744(4) 0.0443(13) Uani 1 1 d . . . . .
H2WA H 0.7008 0.4516 0.7058 0.066 Uiso 1 1 calc R U . . .
H2WB H 0.7020 0.4485 0.8183 0.066 Uiso 1 1 calc R U . . .
H2WC H 0.7489 0.4041 0.7722 0.066 Uiso 1 1 calc R U . . .
N2W N -0.0856(6) 0.11483(19) 0.5591(5) 0.0678(17) Uani 1 1 d . . . . .
C3W C -0.0330(6) 0.1482(2) 0.5655(6) 0.0569(17) Uani 1 1 d . . . . .
C4W C 0.0342(6) 0.1916(3) 0.5711(8) 0.086(3) Uani 1 1 d . . . . .
H4WA H 0.1097 0.1833 0.5663 0.129 Uiso 1 1 calc R U . . .
H4WB H 0.0488 0.2079 0.6358 0.129 Uiso 1 1 calc R U . . .
H4WC H -0.0104 0.2130 0.5151 0.129 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.924(3) . ?
Fe1 O5 1.927(3) . ?
Fe1 O1 2.001(3) . ?
Fe1 O4 2.016(3) . ?
Fe1 N1 2.136(3) . ?
Fe1 N2 2.136(3) . ?
Fe2 O4 1.984(2) . ?
Fe2 O13 1.998(3) . ?
Fe2 O7 2.011(3) . ?
Fe2 O10 2.020(2) . ?
Fe2 O16 2.040(3) . ?
Fe2 O1 2.075(2) . ?
Fe3 O11 1.924(3) . ?
Fe3 O8 1.934(3) . ?
Fe3 O10 2.001(3) . ?
Fe3 O7 2.030(3) . ?
Fe3 N3 2.114(3) . ?
Fe3 N4 2.115(3) . ?
Fe4 O14 1.925(3) . ?
Fe4 O17 1.927(3) . ?
Fe4 O16 2.000(3) . ?
Fe4 O13 2.016(3) . ?
Fe4 N5 2.158(3) . ?
Fe4 N6 2.159(3) . ?
O1 C1 1.417(4) . ?
O2 C15 1.309(5) . ?
O3 C14 1.360(5) . ?
O3 C16 1.420(6) . ?
O4 C17 1.404(4) . ?
O5 C31 1.303(5) . ?
O6 C30 1.376(6) . ?
O6 C32 1.419(5) . ?
O7 C33 1.413(4) . ?
O8 C47 1.308(5) . ?
O9 C46 1.363(5) . ?
O9 C48 1.427(5) . ?
O10 C49 1.426(4) . ?
O11 C63 1.291(5) . ?
O12 C62 1.364(5) . ?
O12 C64 1.434(5) . ?
O13 C65 1.409(4) . ?
O14 C79 1.305(5) . ?
O15 C78 1.360(5) . ?
O15 C80 1.426(5) . ?
O16 C81 1.400(4) . ?
O17 C95 1.314(5) . ?
O18 C94 1.357(5) . ?
O18 C96 1.430(6) . ?
N1 C9 1.278(5) . ?
N1 C2 1.493(5) . ?
N2 C25 1.279(5) . ?
N2 C18 1.493(5) . ?
N3 C41 1.281(5) . ?
N3 C34 1.482(5) . ?
N4 C57 1.280(5) . ?
N4 C50 1.493(5) . ?
N5 C73 1.287(5) . ?
N5 C66 1.485(5) . ?
N6 C89 1.275(5) . ?
N6 C82 1.484(5) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.506(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.384(6) . ?
C3 C8 1.395(5) . ?
C4 C5 1.391(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C11 1.442(5) . ?
C9 H9A 0.9500 . ?
C10 C12 1.362(6) . ?
C10 C11 1.414(6) . ?
C10 H10A 0.9500 . ?
C11 C15 1.404(6) . ?
C12 C13 1.403(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.368(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.421(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.542(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.510(5) . ?
C18 H18A 1.0000 . ?
C19 C24 1.380(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.394(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.447(5) . ?
C25 H25A 0.9500 . ?
C26 C31 1.404(6) . ?
C26 C27 1.410(6) . ?
C27 C28 1.367(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.400(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.359(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.436(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.528(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(6) . ?
C34 H34A 1.0000 . ?
C35 C40 1.382(7) . ?
C35 C36 1.392(7) . ?
C36 C37 1.382(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.372(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.373(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.407(7) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.443(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.403(5) . ?
C42 C47 1.414(5) . ?
C43 C44 1.367(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.401(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.374(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.424(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.536(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.521(5) . ?
C50 H50A 1.0000 . ?
C51 C56A 1.388(6) . ?
C51 C52 1.392(6) . ?
C52 C53 1.395(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.365(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.392(7) . ?
C54 H54A 0.9500 . ?
C55 C56A 1.391(6) . ?
C55 H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C57 C58 1.446(5) . ?
C57 H57A 0.9500 . ?
C58 C63 1.413(6) . ?
C58 C59 1.414(6) . ?
C59 C60 1.383(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.404(6) . ?
C60 H60A 0.9500 . ?
C61 C62 1.370(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.436(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.532(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.510(5) . ?
C66 H66A 1.0000 . ?
C67 C68 1.386(6) . ?
C67 C72 1.397(6) . ?
C68 C69 1.400(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.367(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.378(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.386(6) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.445(5) . ?
C73 H73A 0.9500 . ?
C74 C79 1.404(6) . ?
C74 C75 1.410(5) . ?
C75 C76 1.379(6) . ?
C75 H75A 0.9500 . ?
C76 C77 1.394(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.378(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.433(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.536(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.507(5) . ?
C82 H82A 1.0000 . ?
C83 C84 1.389(6) . ?
C83 C88 1.398(6) . ?
C84 C85 1.386(6) . ?
C84 H84A 0.9500 . ?
C85 C86 1.376(7) . ?
C85 H85A 0.9500 . ?
C86 C87 1.391(7) . ?
C86 H86A 0.9500 . ?
C87 C88 1.390(6) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 C90 1.447(6) . ?
C89 H89A 0.9500 . ?
C90 C91 1.411(6) . ?
C90 C95 1.414(6) . ?
C91 C92 1.364(6) . ?
C91 H91A 0.9500 . ?
C92 C93 1.386(7) . ?
C92 H92A 0.9500 . ?
C93 C94 1.384(6) . ?
C93 H93A 0.9500 . ?
C94 C95 1.427(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1W C1W 1.133(6) . ?
C1W C2W 1.459(7) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
N2W C3W 1.111(8) . ?
C3W C4W 1.445(10) . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O5 102.91(13) . . ?
O2 Fe1 O1 153.17(12) . . ?
O5 Fe1 O1 96.59(11) . . ?
O2 Fe1 O4 94.84(12) . . ?
O5 Fe1 O4 155.11(12) . . ?
O1 Fe1 O4 73.36(10) . . ?
O2 Fe1 N1 85.33(12) . . ?
O5 Fe1 N1 88.25(12) . . ?
O1 Fe1 N1 76.96(11) . . ?
O4 Fe1 N1 110.72(11) . . ?
O2 Fe1 N2 91.67(12) . . ?
O5 Fe1 N2 86.04(12) . . ?
O1 Fe1 N2 108.04(12) . . ?
O4 Fe1 N2 76.01(11) . . ?
N1 Fe1 N2 172.80(12) . . ?
O4 Fe2 O13 137.41(11) . . ?
O4 Fe2 O7 123.27(11) . . ?
O13 Fe2 O7 91.49(11) . . ?
O4 Fe2 O10 93.53(11) . . ?
O13 Fe2 O10 120.75(11) . . ?
O7 Fe2 O10 75.56(10) . . ?
O4 Fe2 O16 88.97(11) . . ?
O13 Fe2 O16 71.22(10) . . ?
O7 Fe2 O16 142.81(10) . . ?
O10 Fe2 O16 85.27(10) . . ?
O4 Fe2 O1 72.44(10) . . ?
O13 Fe2 O1 87.43(11) . . ?
O7 Fe2 O1 86.81(10) . . ?
O10 Fe2 O1 146.47(10) . . ?
O16 Fe2 O1 123.58(11) . . ?
O11 Fe3 O8 102.54(11) . . ?
O11 Fe3 O10 157.60(11) . . ?
O8 Fe3 O10 94.11(11) . . ?
O11 Fe3 O7 93.17(11) . . ?
O8 Fe3 O7 157.88(11) . . ?
O10 Fe3 O7 75.55(10) . . ?
O11 Fe3 N3 95.22(12) . . ?
O8 Fe3 N3 86.47(12) . . ?
O10 Fe3 N3 100.72(11) . . ?
O7 Fe3 N3 76.57(11) . . ?
O11 Fe3 N4 86.28(12) . . ?
O8 Fe3 N4 93.87(12) . . ?
O10 Fe3 N4 77.65(11) . . ?
O7 Fe3 N4 102.69(11) . . ?
N3 Fe3 N4 178.35(13) . . ?
O14 Fe4 O17 104.36(12) . . ?
O14 Fe4 O16 96.06(11) . . ?
O17 Fe4 O16 151.70(11) . . ?
O14 Fe4 O13 150.42(11) . . ?
O17 Fe4 O13 97.60(11) . . ?
O16 Fe4 O13 71.69(10) . . ?
O14 Fe4 N5 85.70(12) . . ?
O17 Fe4 N5 89.09(12) . . ?
O16 Fe4 N5 112.10(11) . . ?
O13 Fe4 N5 74.96(11) . . ?
O14 Fe4 N6 89.16(12) . . ?
O17 Fe4 N6 85.03(12) . . ?
O16 Fe4 N6 75.76(11) . . ?
O13 Fe4 N6 112.54(11) . . ?
N5 Fe4 N6 171.00(12) . . ?
C1 O1 Fe1 111.1(2) . . ?
C1 O1 Fe2 128.4(2) . . ?
Fe1 O1 Fe2 104.44(11) . . ?
C15 O2 Fe1 134.4(3) . . ?
C14 O3 C16 115.9(4) . . ?
C17 O4 Fe2 136.3(2) . . ?
C17 O4 Fe1 113.3(2) . . ?
Fe2 O4 Fe1 107.32(12) . . ?
C31 O5 Fe1 134.4(3) . . ?
C30 O6 C32 116.5(4) . . ?
C33 O7 Fe2 129.7(2) . . ?
C33 O7 Fe3 110.2(2) . . ?
Fe2 O7 Fe3 104.07(11) . . ?
C47 O8 Fe3 132.6(2) . . ?
C46 O9 C48 117.2(3) . . ?
C49 O10 Fe3 110.4(2) . . ?
C49 O10 Fe2 131.6(2) . . ?
Fe3 O10 Fe2 104.80(11) . . ?
C63 O11 Fe3 133.3(2) . . ?
C62 O12 C64 116.1(4) . . ?
C65 O13 Fe2 132.4(2) . . ?
C65 O13 Fe4 114.6(2) . . ?
Fe2 O13 Fe4 108.95(12) . . ?
C79 O14 Fe4 134.9(3) . . ?
C78 O15 C80 117.0(3) . . ?
C81 O16 Fe4 114.0(2) . . ?
C81 O16 Fe2 130.0(2) . . ?
Fe4 O16 Fe2 107.95(12) . . ?
C95 O17 Fe4 134.6(3) . . ?
C94 O18 C96 115.9(4) . . ?
C9 N1 C2 118.3(3) . . ?
C9 N1 Fe1 127.7(3) . . ?
C2 N1 Fe1 114.0(2) . . ?
C25 N2 C18 117.9(3) . . ?
C25 N2 Fe1 126.8(3) . . ?
C18 N2 Fe1 115.2(2) . . ?
C41 N3 C34 118.6(3) . . ?
C41 N3 Fe3 126.3(3) . . ?
C34 N3 Fe3 114.5(2) . . ?
C57 N4 C50 118.6(3) . . ?
C57 N4 Fe3 127.2(3) . . ?
C50 N4 Fe3 113.7(2) . . ?
C73 N5 C66 117.9(3) . . ?
C73 N5 Fe4 126.6(3) . . ?
C66 N5 Fe4 115.2(2) . . ?
C89 N6 C82 117.8(3) . . ?
C89 N6 Fe4 127.1(3) . . ?
C82 N6 Fe4 115.0(2) . . ?
O1 C1 C2 108.7(3) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C3 114.1(3) . . ?
N1 C2 C1 105.7(3) . . ?
C3 C2 C1 113.0(3) . . ?
N1 C2 H2A 107.9 . . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 C2 119.6(3) . . ?
C8 C3 C2 121.4(3) . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 H8A 120.2 . . ?
C3 C8 H8A 120.2 . . ?
N1 C9 C11 125.1(4) . . ?
N1 C9 H9A 117.4 . . ?
C11 C9 H9A 117.4 . . ?
C12 C10 C11 120.2(4) . . ?
C12 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C15 C11 C10 120.5(4) . . ?
C15 C11 C9 122.5(4) . . ?
C10 C11 C9 117.0(4) . . ?
C10 C12 C13 120.1(4) . . ?
C10 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
O3 C14 C13 124.8(4) . . ?
O3 C14 C15 114.3(4) . . ?
C13 C14 C15 120.8(4) . . ?
O2 C15 C11 123.9(4) . . ?
O2 C15 C14 118.3(4) . . ?
C11 C15 C14 117.7(4) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 109.4(3) . . ?
O4 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O4 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C19 113.8(3) . . ?
N2 C18 C17 106.4(3) . . ?
C19 C18 C17 111.2(3) . . ?
N2 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C24 C19 C20 119.7(4) . . ?
C24 C19 C18 120.6(4) . . ?
C20 C19 C18 119.5(4) . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 120.1(4) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
N2 C25 C26 126.2(4) . . ?
N2 C25 H25A 116.9 . . ?
C26 C25 H25A 116.9 . . ?
C31 C26 C27 120.2(4) . . ?
C31 C26 C25 121.9(4) . . ?
C27 C26 C25 117.9(4) . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 O6 125.5(4) . . ?
C29 C30 C31 121.5(4) . . ?
O6 C30 C31 113.0(4) . . ?
O5 C31 C26 124.6(3) . . ?
O5 C31 C30 118.2(4) . . ?
C26 C31 C30 117.1(4) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 C34 108.3(3) . . ?
O7 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O7 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
N3 C34 C35 112.1(3) . . ?
N3 C34 C33 106.8(3) . . ?
C35 C34 C33 114.3(3) . . ?
N3 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C33 C34 H34A 107.8 . . ?
C40 C35 C36 120.3(4) . . ?
C40 C35 C34 120.0(4) . . ?
C36 C35 C34 119.7(4) . . ?
C37 C36 C35 120.0(6) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C40 120.9(7) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C35 C40 C39 118.5(6) . . ?
C35 C40 H40A 120.8 . . ?
C39 C40 H40A 120.8 . . ?
N3 C41 C42 126.5(3) . . ?
N3 C41 H41A 116.7 . . ?
C42 C41 H41A 116.7 . . ?
C43 C42 C47 119.9(3) . . ?
C43 C42 C41 118.1(4) . . ?
C47 C42 C41 121.9(3) . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 119.6(4) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
O9 C46 C45 124.9(3) . . ?
O9 C46 C47 114.1(3) . . ?
C45 C46 C47 121.0(4) . . ?
O8 C47 C42 123.7(3) . . ?
O8 C47 C46 118.6(3) . . ?
C42 C47 C46 117.7(3) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C50 109.1(3) . . ?
O10 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O10 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
N4 C50 C51 111.5(3) . . ?
N4 C50 C49 106.9(3) . . ?
C51 C50 C49 113.6(3) . . ?
N4 C50 H50A 108.2 . . ?
C51 C50 H50A 108.2 . . ?
C49 C50 H50A 108.2 . . ?
C56A C51 C52 119.7(4) . . ?
C56A C51 C50 120.4(4) . . ?
C52 C51 C50 120.0(4) . . ?
C51 C52 C53 119.6(4) . . ?
C51 C52 H52A 120.2 . . ?
C53 C52 H52A 120.2 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56A C55 C54 119.9(4) . . ?
C56A C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C51 C56A C55 120.1(4) . . ?
C51 C56A H56A 120.0 . . ?
C55 C56A H56A 120.0 . . ?
N4 C57 C58 125.4(4) . . ?
N4 C57 H57A 117.3 . . ?
C58 C57 H57A 117.3 . . ?
C63 C58 C59 121.1(4) . . ?
C63 C58 C57 121.7(3) . . ?
C59 C58 C57 117.2(4) . . ?
C60 C59 C58 120.0(4) . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 119.9(4) . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C62 C61 C60 120.6(4) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
O12 C62 C61 125.6(4) . . ?
O12 C62 C63 112.9(3) . . ?
C61 C62 C63 121.5(4) . . ?
O11 C63 C58 124.8(4) . . ?
O11 C63 C62 118.4(4) . . ?
C58 C63 C62 116.8(4) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O13 C65 C66 108.5(3) . . ?
O13 C65 H65A 110.0 . . ?
C66 C65 H65A 110.0 . . ?
O13 C65 H65B 110.0 . . ?
C66 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
N5 C66 C67 114.3(3) . . ?
N5 C66 C65 107.0(3) . . ?
C67 C66 C65 109.1(3) . . ?
N5 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
C65 C66 H66A 108.7 . . ?
C68 C67 C72 119.3(4) . . ?
C68 C67 C66 121.4(4) . . ?
C72 C67 C66 119.1(4) . . ?
C67 C68 C69 120.1(4) . . ?
C67 C68 H68A 119.9 . . ?
C69 C68 H68A 119.9 . . ?
C70 C69 C68 120.0(4) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 120.4(4) . . ?
C69 C70 H70A 119.8 . . ?
C71 C70 H70A 119.8 . . ?
C70 C71 C72 120.4(4) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C71 C72 C67 119.8(4) . . ?
C71 C72 H72A 120.1 . . ?
C67 C72 H72A 120.1 . . ?
N5 C73 C74 125.6(4) . . ?
N5 C73 H73A 117.2 . . ?
C74 C73 H73A 117.2 . . ?
C79 C74 C75 121.0(4) . . ?
C79 C74 C73 122.6(3) . . ?
C75 C74 C73 116.4(4) . . ?
C76 C75 C74 120.1(4) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C75 C76 C77 120.0(4) . . ?
C75 C76 H76A 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C78 C77 C76 120.8(4) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
O15 C78 C77 124.9(4) . . ?
O15 C78 C79 114.4(3) . . ?
C77 C78 C79 120.7(4) . . ?
O14 C79 C74 124.2(4) . . ?
O14 C79 C78 118.4(4) . . ?
C74 C79 C78 117.4(3) . . ?
O15 C80 H80A 109.5 . . ?
O15 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O15 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O16 C81 C82 109.2(3) . . ?
O16 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
O16 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
N6 C82 C83 115.1(3) . . ?
N6 C82 C81 105.7(3) . . ?
C83 C82 C81 110.5(3) . . ?
N6 C82 H82A 108.4 . . ?
C83 C82 H82A 108.4 . . ?
C81 C82 H82A 108.4 . . ?
C84 C83 C88 119.6(4) . . ?
C84 C83 C82 120.2(4) . . ?
C88 C83 C82 120.1(4) . . ?
C85 C84 C83 120.3(4) . . ?
C85 C84 H84A 119.9 . . ?
C83 C84 H84A 119.9 . . ?
C86 C85 C84 120.8(4) . . ?
C86 C85 H85A 119.6 . . ?
C84 C85 H85A 119.6 . . ?
C85 C86 C87 119.0(4) . . ?
C85 C86 H86A 120.5 . . ?
C87 C86 H86A 120.5 . . ?
C88 C87 C86 121.3(4) . . ?
C88 C87 H87A 119.4 . . ?
C86 C87 H87A 119.4 . . ?
C87 C88 C83 119.0(4) . . ?
C87 C88 H88A 120.5 . . ?
C83 C88 H88A 120.5 . . ?
N6 C89 C90 125.9(4) . . ?
N6 C89 H89A 117.1 . . ?
C90 C89 H89A 117.1 . . ?
C91 C90 C95 120.5(4) . . ?
C91 C90 C89 117.3(4) . . ?
C95 C90 C89 122.2(3) . . ?
C92 C91 C90 120.7(4) . . ?
C92 C91 H91A 119.6 . . ?
C90 C91 H91A 119.6 . . ?
C91 C92 C93 120.1(4) . . ?
C91 C92 H92A 120.0 . . ?
C93 C92 H92A 120.0 . . ?
C94 C93 C92 120.9(4) . . ?
C94 C93 H93A 119.5 . . ?
C92 C93 H93A 119.5 . . ?
O18 C94 C93 124.9(4) . . ?
O18 C94 C95 114.4(3) . . ?
C93 C94 C95 120.7(4) . . ?
O17 C95 C90 123.5(4) . . ?
O17 C95 C94 119.3(4) . . ?
C90 C95 C94 117.1(4) . . ?
O18 C96 H96A 109.5 . . ?
O18 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O18 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1W C1W C2W 179.6(6) . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N2W C3W C4W 178.5(9) . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 -55.2(3) . . . . ?
Fe2 O1 C1 C2 75.1(4) . . . . ?
C9 N1 C2 C3 43.2(5) . . . . ?
Fe1 N1 C2 C3 -136.3(3) . . . . ?
C9 N1 C2 C1 168.0(3) . . . . ?
Fe1 N1 C2 C1 -11.5(3) . . . . ?
O1 C1 C2 N1 40.9(4) . . . . ?
O1 C1 C2 C3 166.4(3) . . . . ?
N1 C2 C3 C4 -125.6(4) . . . . ?
C1 C2 C3 C4 113.6(4) . . . . ?
N1 C2 C3 C8 54.6(5) . . . . ?
C1 C2 C3 C8 -66.2(5) . . . . ?
C8 C3 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 C5 179.1(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C6 C7 C8 C3 0.5(6) . . . . ?
C4 C3 C8 C7 0.7(6) . . . . ?
C2 C3 C8 C7 -179.5(4) . . . . ?
C2 N1 C9 C11 176.1(3) . . . . ?
Fe1 N1 C9 C11 -4.5(5) . . . . ?
C12 C10 C11 C15 0.9(6) . . . . ?
C12 C10 C11 C9 -179.4(4) . . . . ?
N1 C9 C11 C15 -0.5(6) . . . . ?
N1 C9 C11 C10 179.9(4) . . . . ?
C11 C10 C12 C13 -0.2(7) . . . . ?
C10 C12 C13 C14 -1.0(7) . . . . ?
C16 O3 C14 C13 3.8(6) . . . . ?
C16 O3 C14 C15 -176.2(4) . . . . ?
C12 C13 C14 O3 -178.5(4) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
Fe1 O2 C15 C11 11.4(6) . . . . ?
Fe1 O2 C15 C14 -170.8(3) . . . . ?
C10 C11 C15 O2 177.4(4) . . . . ?
C9 C11 C15 O2 -2.3(6) . . . . ?
C10 C11 C15 C14 -0.4(6) . . . . ?
C9 C11 C15 C14 179.9(4) . . . . ?
O3 C14 C15 O2 1.3(5) . . . . ?
C13 C14 C15 O2 -178.7(4) . . . . ?
O3 C14 C15 C11 179.2(3) . . . . ?
C13 C14 C15 C11 -0.7(6) . . . . ?
Fe2 O4 C17 C18 105.9(4) . . . . ?
Fe1 O4 C17 C18 -50.9(4) . . . . ?
C25 N2 C18 C19 56.3(5) . . . . ?
Fe1 N2 C18 C19 -127.6(3) . . . . ?
C25 N2 C18 C17 179.0(4) . . . . ?
Fe1 N2 C18 C17 -4.8(4) . . . . ?
O4 C17 C18 N2 33.5(4) . . . . ?
O4 C17 C18 C19 157.9(3) . . . . ?
N2 C18 C19 C24 45.7(5) . . . . ?
C17 C18 C19 C24 -74.3(5) . . . . ?
N2 C18 C19 C20 -138.7(4) . . . . ?
C17 C18 C19 C20 101.2(4) . . . . ?
C24 C19 C20 C21 -0.5(6) . . . . ?
C18 C19 C20 C21 -176.2(4) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C20 C19 C24 C23 1.7(7) . . . . ?
C18 C19 C24 C23 177.3(4) . . . . ?
C22 C23 C24 C19 -1.3(7) . . . . ?
C18 N2 C25 C26 177.0(4) . . . . ?
Fe1 N2 C25 C26 1.3(6) . . . . ?
N2 C25 C26 C31 0.8(7) . . . . ?
N2 C25 C26 C27 -177.8(4) . . . . ?
C31 C26 C27 C28 1.4(7) . . . . ?
C25 C26 C27 C28 -180.0(4) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C27 C28 C29 C30 -1.8(7) . . . . ?
C28 C29 C30 O6 -178.1(4) . . . . ?
C28 C29 C30 C31 1.8(7) . . . . ?
C32 O6 C30 C29 2.7(7) . . . . ?
C32 O6 C30 C31 -177.2(4) . . . . ?
Fe1 O5 C31 C26 -3.6(6) . . . . ?
Fe1 O5 C31 C30 176.6(3) . . . . ?
C27 C26 C31 O5 178.7(4) . . . . ?
C25 C26 C31 O5 0.1(6) . . . . ?
C27 C26 C31 C30 -1.4(6) . . . . ?
C25 C26 C31 C30 180.0(4) . . . . ?
C29 C30 C31 O5 179.7(4) . . . . ?
O6 C30 C31 O5 -0.4(6) . . . . ?
C29 C30 C31 C26 -0.1(6) . . . . ?
O6 C30 C31 C26 179.8(4) . . . . ?
Fe2 O7 C33 C34 75.5(4) . . . . ?
Fe3 O7 C33 C34 -54.5(3) . . . . ?
C41 N3 C34 C35 54.5(5) . . . . ?
Fe3 N3 C34 C35 -133.7(3) . . . . ?
C41 N3 C34 C33 -179.7(3) . . . . ?
Fe3 N3 C34 C33 -7.8(4) . . . . ?
O7 C33 C34 N3 38.7(4) . . . . ?
O7 C33 C34 C35 163.2(3) . . . . ?
N3 C34 C35 C40 57.7(5) . . . . ?
C33 C34 C35 C40 -63.9(5) . . . . ?
N3 C34 C35 C36 -118.8(4) . . . . ?
C33 C34 C35 C36 119.5(4) . . . . ?
C40 C35 C36 C37 0.2(7) . . . . ?
C34 C35 C36 C37 176.7(4) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
C36 C37 C38 C39 2.0(8) . . . . ?
C37 C38 C39 C40 -1.4(9) . . . . ?
C36 C35 C40 C39 0.4(7) . . . . ?
C34 C35 C40 C39 -176.2(4) . . . . ?
C38 C39 C40 C35 0.3(8) . . . . ?
C34 N3 C41 C42 173.9(4) . . . . ?
Fe3 N3 C41 C42 3.1(6) . . . . ?
N3 C41 C42 C43 -173.9(4) . . . . ?
N3 C41 C42 C47 2.7(6) . . . . ?
C47 C42 C43 C44 -1.3(6) . . . . ?
C41 C42 C43 C44 175.4(4) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C48 O9 C46 C45 5.1(6) . . . . ?
C48 O9 C46 C47 -174.1(4) . . . . ?
C44 C45 C46 O9 -178.3(4) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
Fe3 O8 C47 C42 -18.6(6) . . . . ?
Fe3 O8 C47 C46 160.6(3) . . . . ?
C43 C42 C47 O8 -179.2(4) . . . . ?
C41 C42 C47 O8 4.2(6) . . . . ?
C43 C42 C47 C46 1.6(6) . . . . ?
C41 C42 C47 C46 -175.0(4) . . . . ?
O9 C46 C47 O8 -1.4(5) . . . . ?
C45 C46 C47 O8 179.3(4) . . . . ?
O9 C46 C47 C42 177.8(3) . . . . ?
C45 C46 C47 C42 -1.4(6) . . . . ?
Fe3 O10 C49 C50 -52.9(3) . . . . ?
Fe2 O10 C49 C50 81.1(4) . . . . ?
C57 N4 C50 C51 57.1(4) . . . . ?
Fe3 N4 C50 C51 -129.8(3) . . . . ?
C57 N4 C50 C49 -178.1(3) . . . . ?
Fe3 N4 C50 C49 -5.0(3) . . . . ?
O10 C49 C50 N4 35.6(4) . . . . ?
O10 C49 C50 C51 159.1(3) . . . . ?
N4 C50 C51 C56A 58.3(5) . . . . ?
C49 C50 C51 C56A -62.7(5) . . . . ?
N4 C50 C51 C52 -120.9(4) . . . . ?
C49 C50 C51 C52 118.1(4) . . . . ?
C56A C51 C52 C53 -1.0(6) . . . . ?
C50 C51 C52 C53 178.2(4) . . . . ?
C51 C52 C53 C54 -0.5(7) . . . . ?
C52 C53 C54 C55 1.3(7) . . . . ?
C53 C54 C55 C56A -0.8(7) . . . . ?
C52 C51 C56A C55 1.6(6) . . . . ?
C50 C51 C56A C55 -177.6(4) . . . . ?
C54 C55 C56A C51 -0.7(7) . . . . ?
C50 N4 C57 C58 177.1(3) . . . . ?
Fe3 N4 C57 C58 5.0(5) . . . . ?
N4 C57 C58 C63 1.3(6) . . . . ?
N4 C57 C58 C59 -180.0(4) . . . . ?
C63 C58 C59 C60 0.4(6) . . . . ?
C57 C58 C59 C60 -178.4(4) . . . . ?
C58 C59 C60 C61 -1.6(6) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C64 O12 C62 C61 1.8(6) . . . . ?
C64 O12 C62 C63 -178.4(4) . . . . ?
C60 C61 C62 O12 -178.4(4) . . . . ?
C60 C61 C62 C63 1.9(6) . . . . ?
Fe3 O11 C63 C58 -11.0(6) . . . . ?
Fe3 O11 C63 C62 169.4(3) . . . . ?
C59 C58 C63 O11 -177.7(3) . . . . ?
C57 C58 C63 O11 1.0(6) . . . . ?
C59 C58 C63 C62 1.9(5) . . . . ?
C57 C58 C63 C62 -179.4(3) . . . . ?
O12 C62 C63 O11 -3.2(5) . . . . ?
C61 C62 C63 O11 176.6(4) . . . . ?
O12 C62 C63 C58 177.2(3) . . . . ?
C61 C62 C63 C58 -3.0(6) . . . . ?
Fe2 O13 C65 C66 103.3(3) . . . . ?
Fe4 O13 C65 C66 -51.2(3) . . . . ?
C73 N5 C66 C67 58.9(4) . . . . ?
Fe4 N5 C66 C67 -126.5(3) . . . . ?
C73 N5 C66 C65 179.9(3) . . . . ?
Fe4 N5 C66 C65 -5.5(3) . . . . ?
O13 C65 C66 N5 33.5(4) . . . . ?
O13 C65 C66 C67 157.7(3) . . . . ?
N5 C66 C67 C68 -133.5(4) . . . . ?
C65 C66 C67 C68 106.7(4) . . . . ?
N5 C66 C67 C72 52.7(5) . . . . ?
C65 C66 C67 C72 -67.1(4) . . . . ?
C72 C67 C68 C69 1.0(6) . . . . ?
C66 C67 C68 C69 -172.8(4) . . . . ?
C67 C68 C69 C70 -0.2(6) . . . . ?
C68 C69 C70 C71 -0.4(7) . . . . ?
C69 C70 C71 C72 0.2(7) . . . . ?
C70 C71 C72 C67 0.6(7) . . . . ?
C68 C67 C72 C71 -1.2(6) . . . . ?
C66 C67 C72 C71 172.8(4) . . . . ?
C66 N5 C73 C74 176.6(3) . . . . ?
Fe4 N5 C73 C74 2.7(5) . . . . ?
N5 C73 C74 C79 -3.9(6) . . . . ?
N5 C73 C74 C75 178.6(4) . . . . ?
C79 C74 C75 C76 2.3(6) . . . . ?
C73 C74 C75 C76 179.8(4) . . . . ?
C74 C75 C76 C77 -0.7(7) . . . . ?
C75 C76 C77 C78 -0.8(7) . . . . ?
C80 O15 C78 C77 -1.4(6) . . . . ?
C80 O15 C78 C79 179.1(4) . . . . ?
C76 C77 C78 O15 -178.7(4) . . . . ?
C76 C77 C78 C79 0.8(6) . . . . ?
Fe4 O14 C79 C74 5.8(6) . . . . ?
Fe4 O14 C79 C78 -174.8(3) . . . . ?
C75 C74 C79 O14 177.2(4) . . . . ?
C73 C74 C79 O14 -0.2(6) . . . . ?
C75 C74 C79 C78 -2.2(6) . . . . ?
C73 C74 C79 C78 -179.6(3) . . . . ?
O15 C78 C79 O14 0.8(5) . . . . ?
C77 C78 C79 O14 -178.7(4) . . . . ?
O15 C78 C79 C74 -179.8(3) . . . . ?
C77 C78 C79 C74 0.7(5) . . . . ?
Fe4 O16 C81 C82 -52.1(3) . . . . ?
Fe2 O16 C81 C82 92.3(4) . . . . ?
C89 N6 C82 C83 48.4(5) . . . . ?
Fe4 N6 C82 C83 -132.2(3) . . . . ?
C89 N6 C82 C81 170.7(3) . . . . ?
Fe4 N6 C82 C81 -9.9(4) . . . . ?
O16 C81 C82 N6 37.2(4) . . . . ?
O16 C81 C82 C83 162.4(3) . . . . ?
N6 C82 C83 C84 -128.7(4) . . . . ?
C81 C82 C83 C84 111.7(4) . . . . ?
N6 C82 C83 C88 55.2(5) . . . . ?
C81 C82 C83 C88 -64.5(5) . . . . ?
C88 C83 C84 C85 0.8(7) . . . . ?
C82 C83 C84 C85 -175.4(4) . . . . ?
C83 C84 C85 C86 0.2(7) . . . . ?
C84 C85 C86 C87 -0.6(7) . . . . ?
C85 C86 C87 C88 0.0(7) . . . . ?
C86 C87 C88 C83 1.0(7) . . . . ?
C84 C83 C88 C87 -1.3(6) . . . . ?
C82 C83 C88 C87 174.8(4) . . . . ?
C82 N6 C89 C90 177.7(3) . . . . ?
Fe4 N6 C89 C90 -1.5(6) . . . . ?
N6 C89 C90 C91 177.0(4) . . . . ?
N6 C89 C90 C95 -3.7(6) . . . . ?
C95 C90 C91 C92 0.7(6) . . . . ?
C89 C90 C91 C92 180.0(4) . . . . ?
C90 C91 C92 C93 0.0(7) . . . . ?
C91 C92 C93 C94 -0.7(7) . . . . ?
C96 O18 C94 C93 -0.8(7) . . . . ?
C96 O18 C94 C95 -179.8(4) . . . . ?
C92 C93 C94 O18 -178.1(4) . . . . ?
C92 C93 C94 C95 0.8(6) . . . . ?
Fe4 O17 C95 C90 15.2(6) . . . . ?
Fe4 O17 C95 C94 -167.1(3) . . . . ?
C91 C90 C95 O17 177.1(4) . . . . ?
C89 C90 C95 O17 -2.2(6) . . . . ?
C91 C90 C95 C94 -0.6(5) . . . . ?
C89 C90 C95 C94 -179.9(3) . . . . ?
O18 C94 C95 O17 1.1(5) . . . . ?
C93 C94 C95 O17 -177.9(4) . . . . ?
O18 C94 C95 C90 178.9(3) . . . . ?
C93 C94 C95 C90 -0.1(6) . . . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.059

_shelxl_version_number           2012-9


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/diethylether'
_exptl_crystal_preparation       'Magnetic properties'
