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

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

data_structure1
_database_code_depnum_ccdc_archive 'CCDC 1842710'
loop_
_audit_author_name
_audit_author_address
'Tadeusz M. Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Cu 2+)2, (Fe 3+), (N2 C10 H8)4, (C2 O4 2-), (N O3 1-), (H2 O)'
_chemical_formula_sum            'C46 H34 Cu2 Fe N9 O16'
_chemical_melting_point          ?

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1151.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.5783(6)
_cell_length_b                   17.2734(5)
_cell_length_c                   16.9386(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.045(4)
_cell_angle_gamma                90
_cell_volume                     4527.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15756
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      28.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             2340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.334
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14570
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4613
_reflns_number_gt                3813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  CIFTAB
_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)+(0.0975P)²+3.6071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4613
_refine_ls_number_parameters     366
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_restrained_S_all      0.667
_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
Cu1 Cu 0.47824(2) 0.17822(2) 0.06294(2) 0.03236(9) Uani 1 1 d . . . . .
Fe2 Fe 0.500000 0.23136(2) -0.250000 0.03320(11) Uani 1 2 d S T P . .
N1 N 0.57022(10) 0.10898(10) 0.14579(10) 0.0357(4) Uani 1 1 d . . . . .
N10 N 0.58094(10) 0.24092(10) 0.07390(11) 0.0371(4) Uani 1 1 d . . . . .
O31 O 0.56590(10) 0.31758(8) -0.17951(10) 0.0453(4) Uani 1 1 d . . . . .
O21 O 0.55424(10) 0.15151(9) -0.15945(9) 0.0444(3) Uani 1 1 d . . . . .
N20 N 0.37358(10) 0.11637(9) 0.04995(10) 0.0323(3) Uani 1 1 d . . . . .
O24 O 0.41241(9) 0.21351(10) -0.06317(9) 0.0456(4) Uani 1 1 d . . . . .
O23 O 0.40929(9) 0.22708(9) -0.19472(9) 0.0425(3) Uani 1 1 d . . . . .
N11 N 0.41146(10) 0.25721(9) 0.11270(10) 0.0328(3) Uani 1 1 d . . . . .
C15 C 0.33754(12) 0.22722(11) 0.11520(11) 0.0317(4) Uani 1 1 d . . . . .
C6 C 0.65787(13) 0.20870(13) 0.12020(13) 0.0394(4) Uani 1 1 d . . . . .
C22 C 0.52012(14) 0.14659(11) -0.10327(13) 0.0385(5) Uani 1 1 d . . . . .
C16 C 0.31264(12) 0.15160(11) 0.07216(12) 0.0314(4) Uani 1 1 d . . . . .
C23 C 0.44009(12) 0.20018(12) -0.12037(12) 0.0354(4) Uani 1 1 d . . . . .
O22 O 0.54180(13) 0.10535(9) -0.04087(11) 0.0579(5) Uani 1 1 d . . . . .
C14 C 0.28922(14) 0.26578(13) 0.15463(14) 0.0450(5) Uani 1 1 d . . . . .
H14 H 0.239562 0.243342 0.158004 0.054 Uiso 1 1 calc R U . . .
C4 C 0.72249(15) 0.09447(16) 0.21603(15) 0.0553(6) Uani 1 1 d . . . . .
H4 H 0.778203 0.112891 0.227160 0.066 Uiso 1 1 calc R U . . .
C13 C 0.31584(17) 0.33808(15) 0.18889(16) 0.0547(6) Uani 1 1 d . . . . .
H13 H 0.284035 0.364844 0.215461 0.066 Uiso 1 1 calc R U . . .
C1 C 0.55902(16) 0.04249(13) 0.18107(14) 0.0469(5) Uani 1 1 d . . . . .
H1 H 0.503066 0.024231 0.168838 0.056 Uiso 1 1 calc R U . . .
C32 C 0.54047(17) 0.38494(15) -0.2088(2) 0.0645(7) Uani 1 1 d . . . . .
C9 C 0.65381(18) 0.34260(15) 0.03202(19) 0.0594(7) Uani 1 1 d . . . . .
H9 H 0.651211 0.387360 0.000689 0.071 Uiso 1 1 calc R U . . .
C11 C 0.43569(15) 0.32780(12) 0.14536(14) 0.0430(5) Uani 1 1 d . . . . .
H11 H 0.485930 0.349126 0.142146 0.052 Uiso 1 1 calc R U . . .
C17 C 0.23075(13) 0.11946(13) 0.05165(14) 0.0428(5) Uani 1 1 d . . . . .
H17 H 0.188843 0.144238 0.067101 0.051 Uiso 1 1 calc R U . . .
C18 C 0.21257(15) 0.05041(14) 0.00815(16) 0.0503(6) Uani 1 1 d . . . . .
H18 H 0.157952 0.028386 -0.006425 0.060 Uiso 1 1 calc R U . . .
C10 C 0.57904(15) 0.30608(13) 0.03094(16) 0.0479(5) Uani 1 1 d . . . . .
H10 H 0.525835 0.327655 -0.000732 0.058 Uiso 1 1 calc R U . . .
C5 C 0.65139(13) 0.13547(13) 0.16260(12) 0.0396(5) Uani 1 1 d . . . . .
C19 C 0.27489(16) 0.01441(13) -0.01352(16) 0.0530(6) Uani 1 1 d . . . . .
H19 H 0.263500 -0.032544 -0.042286 0.064 Uiso 1 1 calc R U . . .
C20 C 0.35555(14) 0.04892(11) 0.00802(15) 0.0431(5) Uani 1 1 d . . . . .
H20 H 0.398071 0.024720 -0.006975 0.052 Uiso 1 1 calc R U . . .
C12 C 0.38931(17) 0.37025(13) 0.18360(15) 0.0520(6) Uani 1 1 d . . . . .
H12 H 0.407427 0.419370 0.205188 0.062 Uiso 1 1 calc R U . . .
O32 O 0.5633(4) 0.4449(3) -0.1601(4) 0.0801(16) Uani 0.5 1 d . . P A 1
O35 O 0.5871(4) 0.4430(3) -0.1937(5) 0.0819(17) Uani 0.5 1 d . . P A 2
C7 C 0.73418(15) 0.24345(17) 0.12483(17) 0.0584(6) Uani 1 1 d . . . . .
H7 H 0.786922 0.221659 0.157497 0.070 Uiso 1 1 calc R U . . .
C3 C 0.70959(19) 0.02702(16) 0.25188(16) 0.0638(8) Uani 1 1 d . . . . .
H3 H 0.756692 -0.000513 0.287806 0.077 Uiso 1 1 calc R U . . .
C8 C 0.73147(18) 0.31112(17) 0.0804(2) 0.0695(8) Uani 1 1 d . . . . .
H8 H 0.782631 0.335266 0.083342 0.083 Uiso 1 1 calc R U . . .
C2 C 0.62724(19) -0.00028(15) 0.23503(16) 0.0597(7) Uani 1 1 d . . . . .
H2 H 0.617606 -0.046083 0.259125 0.072 Uiso 1 1 calc R U . . .
N41 N 0.5528(3) 0.5093(3) 0.0987(3) 0.0526(11) Uani 0.5 1 d D . P B 1
O43 O 0.5728(3) 0.5780(3) 0.1084(4) 0.0948(16) Uani 0.5 1 d . . P B 1
O44 O 0.4921(3) 0.4841(4) 0.0357(3) 0.0995(16) Uani 0.5 1 d . . P B 1
O42 O 0.5939(6) 0.4573(4) 0.1489(5) 0.0518(13) Uani 0.5 1 d D . P B 1
O51 O 0.5818(8) 0.4779(6) 0.1374(8) 0.091(3) Uani 0.5 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N10 1.9695(16) . ?
Cu1 N20 1.9815(15) . ?
Cu1 N1 2.0466(16) . ?
Cu1 N11 2.1137(16) . ?
Cu1 O24 2.1097(14) . ?
Cu1 O22 2.6679(18) . ?
Fe2 O31 1.9750(14) 2_654 ?
Fe2 O31 1.9750(14) . ?
Fe2 O21 2.0182(15) . ?
Fe2 O21 2.0182(15) 2_654 ?
Fe2 O23 2.0383(14) 2_654 ?
Fe2 O23 2.0384(14) . ?
N1 C1 1.338(3) . ?
N1 C5 1.351(3) . ?
N10 C10 1.335(3) . ?
N10 C6 1.354(3) . ?
O31 C32 1.276(3) . ?
O21 C22 1.273(3) . ?
N20 C16 1.344(2) . ?
N20 C20 1.341(3) . ?
O24 C23 1.234(2) . ?
O23 C23 1.265(2) . ?
N11 C11 1.340(3) . ?
N11 C15 1.345(2) . ?
C15 C14 1.384(3) . ?
C15 C16 1.481(3) . ?
C6 C7 1.377(3) . ?
C6 C5 1.478(3) . ?
C22 O22 1.217(3) . ?
C22 C23 1.557(3) . ?
C16 C17 1.390(3) . ?
C14 C13 1.381(3) . ?
C14 H14 0.9300 . ?
C4 C3 1.366(4) . ?
C4 C5 1.394(3) . ?
C4 H4 0.9300 . ?
C13 C12 1.371(4) . ?
C13 H13 0.9300 . ?
C1 C2 1.385(3) . ?
C1 H1 0.9300 . ?
C32 O35 1.236(6) . ?
C32 O32 1.294(6) . ?
C32 C32 1.551(6) 2_654 ?
C9 C8 1.366(4) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9300 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C3 C2 1.374(4) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
N41 O42 1.256(6) . ?
N41 O43 1.227(6) . ?
N41 O44 1.254(7) . ?
O44 O44 1.438(10) 5_665 ?

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
N10 Cu1 N20 178.88(7) . . ?
N10 Cu1 N1 81.41(7) . . ?
N20 Cu1 N1 99.68(7) . . ?
N10 Cu1 N11 99.57(6) . . ?
N20 Cu1 N11 80.17(6) . . ?
N1 Cu1 N11 118.15(6) . . ?
N10 Cu1 O24 92.98(7) . . ?
N20 Cu1 O24 85.96(6) . . ?
N1 Cu1 O24 148.24(6) . . ?
N11 Cu1 O24 93.60(6) . . ?
N10 Cu1 O22 77.81(6) . . ?
N20 Cu1 O22 102.11(6) . . ?
N1 Cu1 O22 78.63(6) . . ?
N11 Cu1 O22 162.70(6) . . ?
O24 Cu1 O22 69.64(6) . . ?
O31 Fe2 O31 82.11(9) 2_654 . ?
O31 Fe2 O21 166.81(7) 2_654 . ?
O31 Fe2 O21 93.27(7) . . ?
O31 Fe2 O21 93.27(7) 2_654 2_654 ?
O31 Fe2 O21 166.81(7) . 2_654 ?
O21 Fe2 O21 93.78(9) . 2_654 ?
O31 Fe2 O23 95.09(7) 2_654 2_654 ?
O31 Fe2 O23 88.05(6) . 2_654 ?
O21 Fe2 O23 97.09(6) . 2_654 ?
O21 Fe2 O23 80.03(6) 2_654 2_654 ?
O31 Fe2 O23 88.05(6) 2_654 . ?
O31 Fe2 O23 95.09(7) . . ?
O21 Fe2 O23 80.03(6) . . ?
O21 Fe2 O23 97.09(6) 2_654 . ?
O23 Fe2 O23 175.84(9) 2_654 . ?
C1 N1 C5 118.95(18) . . ?
C1 N1 Cu1 128.26(15) . . ?
C5 N1 Cu1 112.77(14) . . ?
C10 N10 C6 119.69(18) . . ?
C10 N10 Cu1 124.20(15) . . ?
C6 N10 Cu1 115.55(14) . . ?
C32 O31 Fe2 114.77(16) . . ?
C22 O21 Fe2 114.68(13) . . ?
C16 N20 C20 119.65(17) . . ?
C16 N20 Cu1 116.18(13) . . ?
C20 N20 Cu1 123.16(14) . . ?
C23 O24 Cu1 122.57(14) . . ?
C23 O23 Fe2 111.71(12) . . ?
C11 N11 C15 118.63(17) . . ?
C11 N11 Cu1 129.04(14) . . ?
C15 N11 Cu1 112.18(12) . . ?
N11 C15 C14 121.43(18) . . ?
N11 C15 C16 114.86(16) . . ?
C14 C15 C16 123.70(18) . . ?
N10 C6 C7 120.6(2) . . ?
N10 C6 C5 114.56(17) . . ?
C7 C6 C5 124.8(2) . . ?
O22 C22 O21 128.1(2) . . ?
O22 C22 C23 118.4(2) . . ?
O21 C22 C23 113.51(17) . . ?
N20 C16 C17 120.94(19) . . ?
N20 C16 C15 115.64(16) . . ?
C17 C16 C15 123.36(18) . . ?
O24 C23 O23 125.6(2) . . ?
O24 C23 C22 119.81(18) . . ?
O23 C23 C22 114.58(17) . . ?
C22 O22 Cu1 103.46(14) . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
O35 C32 O31 124.4(4) . . ?
O32 C32 O31 120.2(4) . . ?
O32 C32 C32 122.3(4) . 2_654 ?
O31 C32 C32 114.10(14) . 2_654 ?
C8 C9 C10 118.2(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N11 C11 C12 122.8(2) . . ?
N11 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N10 C10 C9 122.1(2) . . ?
N10 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 C6 115.36(17) . . ?
C4 C5 C6 123.9(2) . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N20 C20 C19 121.5(2) . . ?
N20 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
O42 N41 O43 123.1(7) . . ?
O42 N41 O44 113.7(7) . . ?
O43 N41 O44 123.1(5) . . ?
N41 O44 O44 104.4(6) . 5_665 ?

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
C11 N11 C15 C14 -3.6(3) . . . . ?
Cu1 N11 C15 C14 172.29(15) . . . . ?
C11 N11 C15 C16 175.73(17) . . . . ?
Cu1 N11 C15 C16 -8.39(19) . . . . ?
C10 N10 C6 C7 1.4(3) . . . . ?
Cu1 N10 C6 C7 173.17(18) . . . . ?
C10 N10 C6 C5 -178.15(19) . . . . ?
Cu1 N10 C6 C5 -6.4(2) . . . . ?
Fe2 O21 C22 O22 -177.54(19) . . . . ?
Fe2 O21 C22 C23 3.6(2) . . . . ?
C20 N20 C16 C17 -0.5(3) . . . . ?
Cu1 N20 C16 C17 168.29(15) . . . . ?
C20 N20 C16 C15 -177.67(17) . . . . ?
Cu1 N20 C16 C15 -8.8(2) . . . . ?
N11 C15 C16 N20 11.6(2) . . . . ?
C14 C15 C16 N20 -169.14(18) . . . . ?
N11 C15 C16 C17 -165.48(18) . . . . ?
C14 C15 C16 C17 13.8(3) . . . . ?
Cu1 O24 C23 O23 -171.48(15) . . . . ?
Cu1 O24 C23 C22 8.0(3) . . . . ?
Fe2 O23 C23 O24 154.64(17) . . . . ?
Fe2 O23 C23 C22 -24.9(2) . . . . ?
O22 C22 C23 O24 16.3(3) . . . . ?
O21 C22 C23 O24 -164.64(19) . . . . ?
O22 C22 C23 O23 -164.12(19) . . . . ?
O21 C22 C23 O23 14.9(3) . . . . ?
O21 C22 O22 Cu1 156.97(19) . . . . ?
C23 C22 O22 Cu1 -24.2(2) . . . . ?
N11 C15 C14 C13 2.8(3) . . . . ?
C16 C15 C14 C13 -176.46(19) . . . . ?
C15 C14 C13 C12 -0.2(4) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
Cu1 N1 C1 C2 178.36(18) . . . . ?
Fe2 O31 C32 O35 -153.3(5) . . . . ?
Fe2 O31 C32 O32 163.0(4) . . . . ?
Fe2 O31 C32 C32 3.3(4) . . . 2_654 ?
C15 N11 C11 C12 1.8(3) . . . . ?
Cu1 N11 C11 C12 -173.24(17) . . . . ?
N20 C16 C17 C18 0.2(3) . . . . ?
C15 C16 C17 C18 177.06(19) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C6 N10 C10 C9 -0.1(3) . . . . ?
Cu1 N10 C10 C9 -171.12(19) . . . . ?
C8 C9 C10 N10 -1.4(4) . . . . ?
C1 N1 C5 C4 -0.2(3) . . . . ?
Cu1 N1 C5 C4 -178.25(16) . . . . ?
C1 N1 C5 C6 179.25(18) . . . . ?
Cu1 N1 C5 C6 1.2(2) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C3 C4 C5 C6 -179.7(2) . . . . ?
N10 C6 C5 N1 3.3(3) . . . . ?
C7 C6 C5 N1 -176.2(2) . . . . ?
N10 C6 C5 C4 -177.3(2) . . . . ?
C7 C6 C5 C4 3.2(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C16 N20 C20 C19 0.3(3) . . . . ?
Cu1 N20 C20 C19 -167.76(17) . . . . ?
C18 C19 C20 N20 0.4(4) . . . . ?
C14 C13 C12 C11 -1.5(4) . . . . ?
N11 C11 C12 C13 0.7(4) . . . . ?
N10 C6 C7 C8 -1.1(4) . . . . ?
C5 C6 C7 C8 178.4(2) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C10 C9 C8 C7 1.7(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
O42 N41 O44 O44 -126.3(8) . . . 5_665 ?
O43 N41 O44 O44 50.5(9) . . . 5_665 ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.056

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_structure2
_database_code_depnum_ccdc_archive 'CCDC 1842718'
loop_
_audit_author_name
_audit_author_address
'Tadeusz M. Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Fe 2+)2, (N2 C10 H8)6, (Fe 3+), (C2 O4 2-)3, (NO3 1-), (H2 O)10'
_chemical_formula_sum            'C66 H68 Fe3 N13 O25'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1610.88

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

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

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

_cell_length_a                   22.8905(14)
_cell_length_b                   13.7526(10)
_cell_length_c                   22.5276(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.211(6)
_cell_angle_gamma                90
_cell_volume                     7080.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    36758
_cell_measurement_theta_min      1.973
_cell_measurement_theta_max      28.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             3332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.697
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33342
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14464
_reflns_number_gt                9532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  CIFTAB

_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)+(0.0755P)²+5.1853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14464
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41346(2) 0.67854(4) 0.24574(2) 0.04127(15) Uani 1 1 d . . . . .
N11 N 0.48048(13) 0.6223(2) 0.29294(14) 0.0450(7) Uani 1 1 d . . . . .
C11 C 0.47969(19) 0.5708(3) 0.34343(19) 0.0557(10) Uani 1 1 d . . . . .
H11 H 0.4436 0.5516 0.3565 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5293(2) 0.5450(3) 0.3770(2) 0.0649(12) Uani 1 1 d . . . . .
H12 H 0.5265 0.5093 0.4118 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5824(2) 0.5722(3) 0.3587(2) 0.0652(12) Uani 1 1 d . . . . .
H13 H 0.6165 0.5563 0.3811 0.078 Uiso 1 1 calc R U . . .
C14 C 0.58499(18) 0.6231(3) 0.30734(19) 0.0579(11) Uani 1 1 d . . . . .
H14 H 0.6210 0.6416 0.2939 0.069 Uiso 1 1 calc R U . . .
C15 C 0.53347(16) 0.6476(3) 0.27465(17) 0.0446(8) Uani 1 1 d . . . . .
C16 C 0.53171(16) 0.7038(3) 0.21921(17) 0.0461(9) Uani 1 1 d . . . . .
C17 C 0.58168(18) 0.7305(3) 0.1902(2) 0.0578(11) Uani 1 1 d . . . . .
H17 H 0.6188 0.7145 0.2062 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5751(2) 0.7808(3) 0.1377(2) 0.0648(12) Uani 1 1 d . . . . .
H18 H 0.6077 0.7993 0.1176 0.078 Uiso 1 1 calc R U . . .
C19 C 0.5196(2) 0.8037(3) 0.1149(2) 0.0614(11) Uani 1 1 d . . . . .
H19 H 0.5143 0.8378 0.0794 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4725(2) 0.7755(3) 0.14550(18) 0.0544(10) Uani 1 1 d . . . . .
H20 H 0.4353 0.7916 0.1298 0.065 Uiso 1 1 calc R U . . .
N20 N 0.47672(13) 0.7254(2) 0.19727(14) 0.0442(7) Uani 1 1 d . . . . .
N21 N 0.41642(13) 0.8007(2) 0.29195(13) 0.0430(7) Uani 1 1 d . . . . .
C21 C 0.44832(18) 0.8196(3) 0.34275(18) 0.0542(10) Uani 1 1 d . . . . .
H21 H 0.4747 0.7726 0.3572 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4441(2) 0.9041(3) 0.3743(2) 0.0638(12) Uani 1 1 d . . . . .
H22 H 0.4666 0.9137 0.4094 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4057(2) 0.9750(3) 0.3530(2) 0.0661(12) Uani 1 1 d . . . . .
H23 H 0.4019 1.0330 0.3736 0.079 Uiso 1 1 calc R U . . .
C24 C 0.37346(19) 0.9587(3) 0.3014(2) 0.0604(11) Uani 1 1 d . . . . .
H24 H 0.3478 1.0060 0.2861 0.072 Uiso 1 1 calc R U . . .
C25 C 0.37910(16) 0.8705(3) 0.27145(17) 0.0451(9) Uani 1 1 d . . . . .
C26 C 0.34444(16) 0.8444(3) 0.21703(18) 0.0474(9) Uani 1 1 d . . . . .
C27 C 0.30690(19) 0.9073(3) 0.1858(2) 0.0625(11) Uani 1 1 d . . . . .
H27 H 0.3011 0.9699 0.1998 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2785(2) 0.8765(4) 0.1343(2) 0.0743(14) Uani 1 1 d . . . . .
H28 H 0.2542 0.9187 0.1122 0.089 Uiso 1 1 calc R U . . .
C29 C 0.28610(19) 0.7827(4) 0.1154(2) 0.0675(12) Uani 1 1 d . . . . .
H29 H 0.2669 0.7606 0.0805 0.081 Uiso 1 1 calc R U . . .
C30 C 0.32265(19) 0.7218(3) 0.1488(2) 0.0585(11) Uani 1 1 d . . . . .
H30 H 0.3267 0.6576 0.1366 0.070 Uiso 1 1 calc R U . . .
N30 N 0.35262(13) 0.7518(2) 0.19846(14) 0.0456(7) Uani 1 1 d . . . . .
N31 N 0.35543(13) 0.6180(2) 0.29556(14) 0.0469(7) Uani 1 1 d . . . . .
C31 C 0.33423(19) 0.6544(3) 0.3455(2) 0.0609(11) Uani 1 1 d . . . . .
H31 H 0.3440 0.7177 0.3566 0.073 Uiso 1 1 calc R U . . .
C32 C 0.29852(19) 0.6011(4) 0.3808(2) 0.0677(13) Uani 1 1 d . . . . .
H32 H 0.2849 0.6280 0.4153 0.081 Uiso 1 1 calc R U . . .
C33 C 0.2835(2) 0.5084(4) 0.3643(2) 0.0708(13) Uani 1 1 d . . . . .
H33 H 0.2600 0.4712 0.3877 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3033(2) 0.4710(4) 0.3134(2) 0.0679(13) Uani 1 1 d . . . . .
H34 H 0.2929 0.4083 0.3016 0.082 Uiso 1 1 calc R U . . .
C35 C 0.33922(16) 0.5265(3) 0.27893(19) 0.0517(10) Uani 1 1 d . . . . .
C36 C 0.36258(17) 0.4938(3) 0.22375(19) 0.0527(10) Uani 1 1 d . . . . .
C37 C 0.3475(2) 0.4068(3) 0.1952(2) 0.0734(14) Uani 1 1 d . . . . .
H37 H 0.3221 0.3637 0.2124 0.088 Uiso 1 1 calc R U . . .
C38 C 0.3700(2) 0.3851(4) 0.1425(3) 0.0846(16) Uani 1 1 d . . . . .
H38 H 0.3591 0.3281 0.1226 0.102 Uiso 1 1 calc R U . . .
C39 C 0.4085(2) 0.4474(4) 0.1189(2) 0.0758(14) Uani 1 1 d . . . . .
H39 H 0.4250 0.4331 0.0831 0.091 Uiso 1 1 calc R U . . .
C40 C 0.4228(2) 0.5325(3) 0.1492(2) 0.0633(11) Uani 1 1 d . . . . .
H40 H 0.4491 0.5750 0.1328 0.076 Uiso 1 1 calc R U . . .
N40 N 0.40060(13) 0.5564(2) 0.20061(15) 0.0474(8) Uani 1 1 d . . . . .
Fe2 Fe 0.07846(2) 0.74911(4) 0.27130(2) 0.03839(14) Uani 1 1 d . . . . .
N41 N 0.00172(13) 0.7084(2) 0.23528(13) 0.0452(7) Uani 1 1 d . . . . .
C41 C -0.00907(19) 0.6487(3) 0.18881(18) 0.0575(11) Uani 1 1 d . . . . .
H41 H 0.0227 0.6211 0.1710 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0645(2) 0.6261(3) 0.16592(19) 0.0610(11) Uani 1 1 d . . . . .
H42 H -0.0699 0.5847 0.1334 0.073 Uiso 1 1 calc R U . . .
C43 C -0.11115(19) 0.6658(3) 0.1920(2) 0.0616(11) Uani 1 1 d . . . . .
H43 H -0.1490 0.6515 0.1774 0.074 Uiso 1 1 calc R U . . .
C44 C -0.10237(18) 0.7273(3) 0.2401(2) 0.0565(10) Uani 1 1 d . . . . .
H44 H -0.1339 0.7545 0.2584 0.068 Uiso 1 1 calc R U . . .
C45 C -0.04529(16) 0.7476(3) 0.26062(16) 0.0425(8) Uani 1 1 d . . . . .
C46 C -0.03047(16) 0.8126(3) 0.31109(16) 0.0422(8) Uani 1 1 d . . . . .
C47 C -0.07146(18) 0.8587(3) 0.34403(19) 0.0544(10) Uani 1 1 d . . . . .
H47 H -0.1112 0.8507 0.3342 0.065 Uiso 1 1 calc R U . . .
C48 C -0.0533(2) 0.9163(3) 0.39127(19) 0.0585(11) Uani 1 1 d . . . . .
H48 H -0.0804 0.9480 0.4137 0.070 Uiso 1 1 calc R U . . .
C49 C 0.0055(2) 0.9260(3) 0.40464(19) 0.0571(10) Uani 1 1 d . . . . .
H49 H 0.0189 0.9641 0.4367 0.068 Uiso 1 1 calc R U . . .
C50 C 0.04489(18) 0.8791(3) 0.37032(17) 0.0502(9) Uani 1 1 d . . . . .
H50 H 0.0847 0.8865 0.3799 0.060 Uiso 1 1 calc R U . . .
N50 N 0.02802(13) 0.8232(2) 0.32361(13) 0.0409(7) Uani 1 1 d . . . . .
N51 N 0.08657(14) 0.8618(2) 0.21775(15) 0.0510(8) Uani 1 1 d . . . . .
C51 C 0.0538(2) 0.8822(4) 0.1679(2) 0.0698(13) Uani 1 1 d . . . . .
H51 H 0.0205 0.8450 0.1586 0.084 Uiso 1 1 calc R U . . .
C52 C 0.0680(3) 0.9572(5) 0.1295(2) 0.0887(18) Uani 1 1 d . . . . .
H52 H 0.0452 0.9689 0.0948 0.106 Uiso 1 1 calc R U . . .
C53 C 0.1154(3) 1.0127(4) 0.1436(3) 0.0919(18) Uani 1 1 d . . . . .
H53 H 0.1249 1.0636 0.1188 0.110 Uiso 1 1 calc R U . . .
C54 C 0.1498(2) 0.9944(3) 0.1946(2) 0.0768(14) Uani 1 1 d . . . . .
H54 H 0.1827 1.0322 0.2044 0.092 Uiso 1 1 calc R U . . .
C55 C 0.13423(19) 0.9179(3) 0.23117(19) 0.0533(10) Uani 1 1 d . . . . .
C56 C 0.16858(17) 0.8894(3) 0.28543(18) 0.0508(10) Uani 1 1 d . . . . .
C57 C 0.2145(2) 0.9427(3) 0.3117(2) 0.0679(13) Uani 1 1 d . . . . .
H57 H 0.2266 1.0000 0.2941 0.081 Uiso 1 1 calc R U . . .
C58 C 0.2420(2) 0.9108(4) 0.3634(2) 0.0747(14) Uani 1 1 d . . . . .
H58 H 0.2724 0.9465 0.3818 0.090 Uiso 1 1 calc R U . . .
C59 C 0.22413(19) 0.8256(4) 0.3879(2) 0.0642(12) Uani 1 1 d . . . . .
H59 H 0.2424 0.8023 0.4230 0.077 Uiso 1 1 calc R U . . .
C60 C 0.17880(18) 0.7750(3) 0.36001(19) 0.0537(10) Uani 1 1 d . . . . .
H60 H 0.1672 0.7168 0.3768 0.064 Uiso 1 1 calc R U . . .
N60 N 0.15022(13) 0.8056(2) 0.30951(14) 0.0440(7) Uani 1 1 d . . . . .
N61 N 0.12513(13) 0.6639(2) 0.22112(14) 0.0456(7) Uani 1 1 d . . . . .
C61 C 0.14286(19) 0.6822(3) 0.16673(19) 0.0585(11) Uani 1 1 d . . . . .
H61 H 0.1319 0.7406 0.1485 0.070 Uiso 1 1 calc R U . . .
C62 C 0.17674(19) 0.6183(4) 0.1364(2) 0.0661(12) Uani 1 1 d . . . . .
H62 H 0.1877 0.6333 0.0983 0.079 Uiso 1 1 calc R U . . .
C63 C 0.1940(2) 0.5336(4) 0.1623(2) 0.0711(14) Uani 1 1 d . . . . .
H63 H 0.2176 0.4904 0.1428 0.085 Uiso 1 1 calc R U . . .
C64 C 0.17610(18) 0.5125(3) 0.2180(2) 0.0599(11) Uani 1 1 d . . . . .
H64 H 0.1874 0.4547 0.2368 0.072 Uiso 1 1 calc R U . . .
C65 C 0.14109(15) 0.5780(3) 0.24601(18) 0.0462(9) Uani 1 1 d . . . . .
C66 C 0.11758(16) 0.5604(3) 0.30449(18) 0.0475(9) Uani 1 1 d . . . . .
C67 C 0.1291(2) 0.4788(3) 0.3385(2) 0.0691(13) Uani 1 1 d . . . . .
H67 H 0.1529 0.4298 0.3250 0.083 Uiso 1 1 calc R U . . .
C68 C 0.1049(2) 0.4708(4) 0.3925(3) 0.0808(16) Uani 1 1 d . . . . .
H68 H 0.1127 0.4163 0.4162 0.097 Uiso 1 1 calc R U . . .
C69 C 0.0694(2) 0.5430(4) 0.4117(2) 0.0681(13) Uani 1 1 d . . . . .
H69 H 0.0526 0.5382 0.4482 0.082 Uiso 1 1 calc R U . . .
C70 C 0.05896(17) 0.6232(3) 0.37574(18) 0.0527(10) Uani 1 1 d . . . . .
H70 H 0.0345 0.6720 0.3885 0.063 Uiso 1 1 calc R U . . .
N70 N 0.08288(12) 0.6334(2) 0.32307(14) 0.0423(7) Uani 1 1 d . . . . .
Fe3 Fe 0.18413(3) 0.25624(4) 0.00623(2) 0.04870(16) Uani 1 1 d . . . . .
O71 O 0.24434(13) 0.3489(2) -0.02217(13) 0.0587(7) Uani 1 1 d . . . . .
O72 O 0.30150(16) 0.3734(3) -0.09748(16) 0.0854(10) Uani 1 1 d . . . . .
C73 C 0.26340(19) 0.3298(3) -0.07402(19) 0.0559(10) Uani 1 1 d . . . . .
C74 C 0.2322(2) 0.2429(3) -0.10492(18) 0.0528(10) Uani 1 1 d . . . . .
O75 O 0.19723(13) 0.1966(2) -0.07285(12) 0.0572(7) Uani 1 1 d . . . . .
O76 O 0.24079(16) 0.2223(2) -0.15658(13) 0.0735(9) Uani 1 1 d . . . . .
O81 O 0.11768(14) 0.1665(2) 0.01993(13) 0.0622(8) Uani 1 1 d . . . . .
O82 O 0.02057(17) 0.1542(3) 0.0076(2) 0.1057(14) Uani 1 1 d . . . . .
C83 C 0.0660(2) 0.1993(4) 0.0045(2) 0.0654(12) Uani 1 1 d . . . . .
C84 C 0.0655(2) 0.3047(4) -0.02004(18) 0.0594(11) Uani 1 1 d . . . . .
O85 O 0.11712(13) 0.3420(2) -0.02130(12) 0.0578(7) Uani 1 1 d . . . . .
O86 O 0.02002(15) 0.3438(3) -0.03553(15) 0.0819(10) Uani 1 1 d . . . . .
O91 O 0.18890(12) 0.3152(2) 0.08760(11) 0.0533(7) Uani 1 1 d . . . . .
O92 O 0.22075(12) 0.2825(2) 0.18065(12) 0.0582(7) Uani 1 1 d . . . . .
C93 C 0.21748(16) 0.2650(3) 0.12714(17) 0.0460(9) Uani 1 1 d . . . . .
C94 C 0.24949(17) 0.1754(3) 0.10335(17) 0.0503(9) Uani 1 1 d . . . . .
O95 O 0.24078(14) 0.1628(2) 0.04701(12) 0.0612(8) Uani 1 1 d . . . . .
O96 O 0.27880(17) 0.1237(3) 0.13607(14) 0.0861(11) Uani 1 1 d . . . . .
O1 O 0.28204(13) 0.3586(2) 0.76243(12) 0.0617(8) Uani 1 1 d . . . . .
O2 O 0.14199(17) 0.9542(3) 0.48250(19) 0.0973(12) Uani 1 1 d . . . . .
O3 O 0.26496(18) 0.5439(3) 0.02693(18) 0.0953(12) Uani 1 1 d . . . . .
O4 O 0.9029(2) 0.2650(4) 0.9884(3) 0.150(2) Uani 1 1 d . . . . .
O5 O 0.6467(2) 0.8591(4) 0.0107(2) 0.1373(18) Uani 1 1 d . . . . .
O6 O 0.4996(3) 0.5877(4) 0.0296(2) 0.145(2) Uani 1 1 d . . . . .
O7 O 0.4549(5) 0.2590(7) 0.0338(4) 0.163(4) Uani 0.65 1 d . . P A 1
O9 O 0.8088(4) 0.1498(10) 0.0036(4) 0.174(4) Uani 0.6 1 d . U P B 1
O8 O 0.3926(4) 0.3287(8) -0.0067(4) 0.178(4) Uani 0.65 1 d . U P C 2
O10 O 0.7528(7) 0.0252(8) -0.0050(5) 0.204(5) Uani 0.6 1 d . U P D 2
N101 N 0.5932(5) 0.3981(10) 0.5079(5) 0.078(3) Uani 0.4 1 d D . P E 2
O102 O 0.5846(17) 0.4812(14) 0.5190(16) 0.199(15) Uani 0.4 1 d D U P E 2
O103 O 0.5650(8) 0.3348(12) 0.5293(8) 0.141(6) Uani 0.4 1 d D . P E 2
O104 O 0.6306(5) 0.4037(10) 0.4748(5) 0.116(4) Uani 0.4 1 d D . P E 2
O12 O 0.6313(10) 0.149(2) 0.4975(14) 0.147(10) Uani 0.4 1 d . . P F 2
N111 N 0.6159(5) 0.2122(10) 0.5046(5) 0.117(4) Uani 0.6 1 d D . P G 1
O112 O 0.6151(9) 0.1392(14) 0.4760(9) 0.186(10) Uani 0.6 1 d D . P G 1
O113 O 0.5746(5) 0.2676(13) 0.5085(7) 0.203(7) Uani 0.6 1 d D . P G 1
O114 O 0.6632(5) 0.2351(12) 0.5242(5) 0.220(7) Uani 0.6 1 d D . P G 1
O11 O 0.5697(10) 0.4727(10) 0.5232(8) 0.148(7) Uani 0.6 1 d . . P H 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N20 1.970(3) . ?
Fe1 N31 1.971(3) . ?
Fe1 N21 1.975(3) . ?
Fe1 N11 1.975(3) . ?
Fe1 N40 1.977(3) . ?
Fe1 N30 1.981(3) . ?
N11 C11 1.341(5) . ?
N11 C15 1.348(5) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.468(5) . ?
C16 N20 1.359(5) . ?
C16 C17 1.398(5) . ?
C17 C18 1.372(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(6) . ?
C19 H19 0.9300 . ?
C20 N20 1.353(5) . ?
C20 H20 0.9300 . ?
N21 C21 1.348(5) . ?
N21 C25 1.350(5) . ?
C21 C22 1.369(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.467(5) . ?
C26 N30 1.357(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.365(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9300 . ?
C30 N30 1.344(5) . ?
C30 H30 0.9300 . ?
N31 C31 1.346(5) . ?
N31 C35 1.360(5) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.452(6) . ?
C36 N40 1.350(5) . ?
C36 C37 1.392(6) . ?
C37 C38 1.354(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.358(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(6) . ?
C39 H39 0.9300 . ?
C40 N40 1.332(5) . ?
C40 H40 0.9300 . ?
Fe2 N60 1.971(3) . ?
Fe2 N70 1.972(3) . ?
Fe2 N41 1.974(3) . ?
Fe2 N50 1.978(3) . ?
Fe2 N51 1.979(3) . ?
Fe2 N61 1.982(3) . ?
N41 C41 1.342(5) . ?
N41 C45 1.358(5) . ?
C41 C42 1.378(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.471(5) . ?
C46 N50 1.361(4) . ?
C46 C47 1.382(5) . ?
C47 C48 1.372(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.370(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9300 . ?
C50 N50 1.342(5) . ?
C50 H50 0.9300 . ?
N51 C51 1.346(5) . ?
N51 C55 1.356(5) . ?
C51 C52 1.396(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.348(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.469(6) . ?
C56 N60 1.351(5) . ?
C56 C57 1.388(6) . ?
C57 C58 1.366(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.372(6) . ?
C59 H59 0.9300 . ?
C60 N60 1.347(5) . ?
C60 H60 0.9300 . ?
N61 C61 1.336(5) . ?
N61 C65 1.350(5) . ?
C61 C62 1.379(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.352(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.471(5) . ?
C66 N70 1.360(5) . ?
C66 C67 1.376(6) . ?
C67 C68 1.369(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.369(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.381(6) . ?
C69 H69 0.9300 . ?
C70 N70 1.341(5) . ?
C70 H70 0.9300 . ?
Fe3 O81 1.996(3) . ?
Fe3 O75 1.999(3) . ?
Fe3 O91 2.002(3) . ?
Fe3 O85 2.005(3) . ?
Fe3 O71 2.007(3) . ?
Fe3 O95 2.011(3) . ?
O71 C73 1.296(5) . ?
O72 C73 1.205(5) . ?
C73 C74 1.538(6) . ?
C74 O76 1.224(5) . ?
C74 O75 1.278(5) . ?
O81 C83 1.296(6) . ?
O82 C83 1.215(6) . ?
C83 C84 1.551(7) . ?
C84 O86 1.206(5) . ?
C84 O85 1.289(5) . ?
O91 C93 1.278(4) . ?
O92 C93 1.228(4) . ?
C93 C94 1.544(5) . ?
C94 O96 1.202(5) . ?
C94 O95 1.285(5) . ?
N101 O102 1.188(10) . ?
N101 O104 1.170(9) . ?
N101 O103 1.199(9) . ?
O102 O104 1.83(2) . ?
N111 O114 1.189(9) . ?
N111 O112 1.193(9) . ?
N111 O113 1.220(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N20 Fe1 N31 173.50(13) . . ?
N20 Fe1 N21 90.54(13) . . ?
N31 Fe1 N21 93.62(13) . . ?
N20 Fe1 N11 81.59(13) . . ?
N31 Fe1 N11 93.22(13) . . ?
N21 Fe1 N11 92.69(12) . . ?
N20 Fe1 N40 94.92(13) . . ?
N31 Fe1 N40 81.28(14) . . ?
N21 Fe1 N40 173.34(13) . . ?
N11 Fe1 N40 91.88(13) . . ?
N20 Fe1 N30 92.98(13) . . ?
N31 Fe1 N30 92.58(13) . . ?
N21 Fe1 N30 81.55(13) . . ?
N11 Fe1 N30 172.08(13) . . ?
N40 Fe1 N30 94.34(13) . . ?
C11 N11 C15 116.8(3) . . ?
C11 N11 Fe1 128.1(3) . . ?
C15 N11 Fe1 114.8(2) . . ?
N11 C11 C12 123.6(4) . . ?
N11 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N11 C15 C14 121.6(4) . . ?
N11 C15 C16 114.5(3) . . ?
C14 C15 C16 123.9(4) . . ?
N20 C16 C17 122.6(4) . . ?
N20 C16 C15 113.9(3) . . ?
C17 C16 C15 123.5(4) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N20 C20 C19 123.9(4) . . ?
N20 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
C20 N20 C16 116.4(3) . . ?
C20 N20 Fe1 128.7(3) . . ?
C16 N20 Fe1 114.9(3) . . ?
C21 N21 C25 117.1(3) . . ?
C21 N21 Fe1 127.7(3) . . ?
C25 N21 Fe1 115.0(2) . . ?
N21 C21 C22 123.6(4) . . ?
N21 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N21 C25 C24 121.8(4) . . ?
N21 C25 C26 114.5(3) . . ?
C24 C25 C26 123.8(4) . . ?
N30 C26 C27 121.5(4) . . ?
N30 C26 C25 114.2(3) . . ?
C27 C26 C25 124.3(4) . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N30 C30 C29 122.2(4) . . ?
N30 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 N30 C26 118.2(3) . . ?
C30 N30 Fe1 127.0(3) . . ?
C26 N30 Fe1 114.6(3) . . ?
C31 N31 C35 117.9(4) . . ?
C31 N31 Fe1 127.2(3) . . ?
C35 N31 Fe1 114.6(3) . . ?
N31 C31 C32 122.5(4) . . ?
N31 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 119.0(5) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N31 C35 C34 121.0(4) . . ?
N31 C35 C36 114.5(3) . . ?
C34 C35 C36 124.5(4) . . ?
N40 C36 C37 121.2(4) . . ?
N40 C36 C35 114.2(3) . . ?
C37 C36 C35 124.6(4) . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 118.8(5) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
N40 C40 C39 123.0(5) . . ?
N40 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C40 N40 C36 117.7(4) . . ?
C40 N40 Fe1 127.1(3) . . ?
C36 N40 Fe1 115.1(3) . . ?
N60 Fe2 N70 92.62(12) . . ?
N60 Fe2 N41 172.72(13) . . ?
N70 Fe2 N41 91.66(13) . . ?
N60 Fe2 N50 92.11(12) . . ?
N70 Fe2 N50 94.35(12) . . ?
N41 Fe2 N50 81.69(12) . . ?
N60 Fe2 N51 81.57(14) . . ?
N70 Fe2 N51 171.45(13) . . ?
N41 Fe2 N51 94.78(14) . . ?
N50 Fe2 N51 92.14(12) . . ?
N60 Fe2 N61 91.11(12) . . ?
N70 Fe2 N61 81.30(13) . . ?
N41 Fe2 N61 95.36(13) . . ?
N50 Fe2 N61 174.71(13) . . ?
N51 Fe2 N61 92.49(13) . . ?
C41 N41 C45 117.1(3) . . ?
C41 N41 Fe2 127.9(3) . . ?
C45 N41 Fe2 115.0(2) . . ?
N41 C41 C42 123.7(4) . . ?
N41 C41 H41 118.1 . . ?
C42 C41 H41 118.1 . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 118.5(4) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
N41 C45 C44 122.2(4) . . ?
N41 C45 C46 114.4(3) . . ?
C44 C45 C46 123.5(3) . . ?
N50 C46 C47 121.9(4) . . ?
N50 C46 C45 114.0(3) . . ?
C47 C46 C45 124.0(4) . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 118.6(4) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 C50 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
N50 C50 C49 122.6(4) . . ?
N50 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 N50 C46 117.4(3) . . ?
C50 N50 Fe2 127.6(3) . . ?
C46 N50 Fe2 114.9(2) . . ?
C51 N51 C55 118.2(4) . . ?
C51 N51 Fe2 127.2(3) . . ?
C55 N51 Fe2 114.3(3) . . ?
N51 C51 C52 122.1(5) . . ?
N51 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 119.0(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 120.5(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 118.4(5) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
N51 C55 C54 121.8(4) . . ?
N51 C55 C56 114.8(3) . . ?
C54 C55 C56 123.3(4) . . ?
N60 C56 C57 121.7(4) . . ?
N60 C56 C55 113.4(4) . . ?
C57 C56 C55 124.8(4) . . ?
C58 C57 C56 119.7(4) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 119.1(4) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C58 C59 C60 119.0(5) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
N60 C60 C59 123.2(4) . . ?
N60 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C60 N60 C56 117.2(3) . . ?
C60 N60 Fe2 126.8(3) . . ?
C56 N60 Fe2 115.5(3) . . ?
C61 N61 C65 117.2(3) . . ?
C61 N61 Fe2 127.8(3) . . ?
C65 N61 Fe2 115.0(3) . . ?
N61 C61 C62 122.9(4) . . ?
N61 C61 H61 118.5 . . ?
C62 C61 H61 118.5 . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 118.9(4) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 119.3(4) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
N61 C65 C64 122.1(4) . . ?
N61 C65 C66 114.3(3) . . ?
C64 C65 C66 123.5(4) . . ?
N70 C66 C67 121.8(4) . . ?
N70 C66 C65 113.8(3) . . ?
C67 C66 C65 124.4(4) . . ?
C68 C67 C66 119.1(4) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C67 C68 C69 119.8(4) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C70 118.8(4) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
N70 C70 C69 122.4(4) . . ?
N70 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
C70 N70 C66 118.0(3) . . ?
C70 N70 Fe2 126.7(3) . . ?
C66 N70 Fe2 115.1(3) . . ?
O81 Fe3 O75 92.17(12) . . ?
O81 Fe3 O91 96.42(12) . . ?
O75 Fe3 O91 168.25(12) . . ?
O81 Fe3 O85 80.50(13) . . ?
O75 Fe3 O85 96.65(12) . . ?
O91 Fe3 O85 92.67(11) . . ?
O81 Fe3 O71 169.82(12) . . ?
O75 Fe3 O71 80.57(12) . . ?
O91 Fe3 O71 91.81(12) . . ?
O85 Fe3 O71 93.17(12) . . ?
O81 Fe3 O95 90.67(13) . . ?
O75 Fe3 O95 91.15(12) . . ?
O91 Fe3 O95 80.78(11) . . ?
O85 Fe3 O95 168.40(12) . . ?
O71 Fe3 O95 96.58(13) . . ?
C73 O71 Fe3 115.5(3) . . ?
O72 C73 O71 125.7(4) . . ?
O72 C73 C74 121.1(4) . . ?
O71 C73 C74 113.2(4) . . ?
O76 C74 O75 124.1(4) . . ?
O76 C74 C73 121.0(4) . . ?
O75 C74 C73 114.9(3) . . ?
C74 O75 Fe3 115.5(3) . . ?
C83 O81 Fe3 115.8(3) . . ?
O82 C83 O81 125.4(5) . . ?
O82 C83 C84 120.5(5) . . ?
O81 C83 C84 114.1(4) . . ?
O86 C84 O85 126.4(5) . . ?
O86 C84 C83 120.5(4) . . ?
O85 C84 C83 113.1(4) . . ?
C84 O85 Fe3 116.4(3) . . ?
C93 O91 Fe3 114.8(2) . . ?
O92 C93 O91 125.3(4) . . ?
O92 C93 C94 119.6(4) . . ?
O91 C93 C94 115.1(3) . . ?
O96 C94 O95 125.2(4) . . ?
O96 C94 C93 121.2(4) . . ?
O95 C94 C93 113.6(3) . . ?
C94 O95 Fe3 115.2(2) . . ?
O102 N101 O104 101.9(18) . . ?
O102 N101 O103 121(2) . . ?
O104 N101 O103 137.1(17) . . ?
N101 O102 O104 38.7(9) . . ?
N101 O104 O102 39.4(9) . . ?
O114 N111 O112 114.1(11) . . ?
O114 N111 O113 120.0(14) . . ?
O112 N111 O113 125.2(15) . . ?

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
C15 N11 C11 C12 1.1(6) . . . . ?
Fe1 N11 C11 C12 -171.6(3) . . . . ?
N11 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C11 N11 C15 C14 -1.2(6) . . . . ?
Fe1 N11 C15 C14 172.5(3) . . . . ?
C11 N11 C15 C16 -180.0(3) . . . . ?
Fe1 N11 C15 C16 -6.2(4) . . . . ?
C13 C14 C15 N11 0.3(6) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
N11 C15 C16 N20 3.3(5) . . . . ?
C14 C15 C16 N20 -175.4(4) . . . . ?
N11 C15 C16 C17 -174.7(4) . . . . ?
C14 C15 C16 C17 6.6(6) . . . . ?
N20 C16 C17 C18 0.3(6) . . . . ?
C15 C16 C17 C18 178.2(4) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 N20 -0.3(7) . . . . ?
C19 C20 N20 C16 0.6(6) . . . . ?
C19 C20 N20 Fe1 -179.2(3) . . . . ?
C17 C16 N20 C20 -0.6(6) . . . . ?
C15 C16 N20 C20 -178.7(3) . . . . ?
C17 C16 N20 Fe1 179.3(3) . . . . ?
C15 C16 N20 Fe1 1.2(4) . . . . ?
C25 N21 C21 C22 0.9(6) . . . . ?
Fe1 N21 C21 C22 -174.6(3) . . . . ?
N21 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C21 N21 C25 C24 -0.1(5) . . . . ?
Fe1 N21 C25 C24 176.0(3) . . . . ?
C21 N21 C25 C26 -178.3(3) . . . . ?
Fe1 N21 C25 C26 -2.2(4) . . . . ?
C23 C24 C25 N21 -0.8(6) . . . . ?
C23 C24 C25 C26 177.2(4) . . . . ?
N21 C25 C26 N30 4.3(5) . . . . ?
C24 C25 C26 N30 -173.8(4) . . . . ?
N21 C25 C26 C27 -174.8(4) . . . . ?
C24 C25 C26 C27 7.0(6) . . . . ?
N30 C26 C27 C28 -1.7(7) . . . . ?
C25 C26 C27 C28 177.4(4) . . . . ?
C26 C27 C28 C29 2.2(8) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C28 C29 C30 N30 -2.1(7) . . . . ?
C29 C30 N30 C26 2.6(6) . . . . ?
C29 C30 N30 Fe1 -172.2(3) . . . . ?
C27 C26 N30 C30 -0.7(6) . . . . ?
C25 C26 N30 C30 -179.9(4) . . . . ?
C27 C26 N30 Fe1 174.8(3) . . . . ?
C25 C26 N30 Fe1 -4.4(4) . . . . ?
C35 N31 C31 C32 2.1(6) . . . . ?
Fe1 N31 C31 C32 -172.5(3) . . . . ?
N31 C31 C32 C33 -0.7(7) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C31 N31 C35 C34 -1.9(6) . . . . ?
Fe1 N31 C35 C34 173.3(3) . . . . ?
C31 N31 C35 C36 178.3(3) . . . . ?
Fe1 N31 C35 C36 -6.5(4) . . . . ?
C33 C34 C35 N31 0.5(6) . . . . ?
C33 C34 C35 C36 -179.8(4) . . . . ?
N31 C35 C36 N40 5.4(5) . . . . ?
C34 C35 C36 N40 -174.4(4) . . . . ?
N31 C35 C36 C37 -173.6(4) . . . . ?
C34 C35 C36 C37 6.7(7) . . . . ?
N40 C36 C37 C38 -1.8(7) . . . . ?
C35 C36 C37 C38 177.1(4) . . . . ?
C36 C37 C38 C39 2.1(8) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C38 C39 C40 N40 0.2(8) . . . . ?
C39 C40 N40 C36 0.2(6) . . . . ?
C39 C40 N40 Fe1 -176.0(3) . . . . ?
C37 C36 N40 C40 0.7(6) . . . . ?
C35 C36 N40 C40 -178.4(3) . . . . ?
C37 C36 N40 Fe1 177.3(3) . . . . ?
C35 C36 N40 Fe1 -1.8(4) . . . . ?
C45 N41 C41 C42 0.2(6) . . . . ?
Fe2 N41 C41 C42 -178.5(3) . . . . ?
N41 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C41 N41 C45 C44 0.3(5) . . . . ?
Fe2 N41 C45 C44 179.2(3) . . . . ?
C41 N41 C45 C46 -179.7(3) . . . . ?
Fe2 N41 C45 C46 -0.8(4) . . . . ?
C43 C44 C45 N41 -0.6(6) . . . . ?
C43 C44 C45 C46 179.4(4) . . . . ?
N41 C45 C46 N50 0.6(4) . . . . ?
C44 C45 C46 N50 -179.5(3) . . . . ?
N41 C45 C46 C47 -178.7(3) . . . . ?
C44 C45 C46 C47 1.3(6) . . . . ?
N50 C46 C47 C48 -0.7(6) . . . . ?
C45 C46 C47 C48 178.5(4) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C47 C48 C49 C50 0.7(6) . . . . ?
C48 C49 C50 N50 -0.1(6) . . . . ?
C49 C50 N50 C46 -0.9(5) . . . . ?
C49 C50 N50 Fe2 -178.5(3) . . . . ?
C47 C46 N50 C50 1.3(5) . . . . ?
C45 C46 N50 C50 -177.9(3) . . . . ?
C47 C46 N50 Fe2 179.2(3) . . . . ?
C45 C46 N50 Fe2 -0.1(4) . . . . ?
C55 N51 C51 C52 1.3(7) . . . . ?
Fe2 N51 C51 C52 -171.8(4) . . . . ?
N51 C51 C52 C53 -1.6(8) . . . . ?
C51 C52 C53 C54 1.1(9) . . . . ?
C52 C53 C54 C55 -0.4(8) . . . . ?
C51 N51 C55 C54 -0.5(6) . . . . ?
Fe2 N51 C55 C54 173.5(3) . . . . ?
C51 N51 C55 C56 -178.4(4) . . . . ?
Fe2 N51 C55 C56 -4.5(4) . . . . ?
C53 C54 C55 N51 0.1(7) . . . . ?
C53 C54 C55 C56 177.8(4) . . . . ?
N51 C55 C56 N60 6.6(5) . . . . ?
C54 C55 C56 N60 -171.3(4) . . . . ?
N51 C55 C56 C57 -171.7(4) . . . . ?
C54 C55 C56 C57 10.4(6) . . . . ?
N60 C56 C57 C58 -0.5(6) . . . . ?
C55 C56 C57 C58 177.6(4) . . . . ?
C56 C57 C58 C59 1.1(7) . . . . ?
C57 C58 C59 C60 -0.5(7) . . . . ?
C58 C59 C60 N60 -0.7(7) . . . . ?
C59 C60 N60 C56 1.2(6) . . . . ?
C59 C60 N60 Fe2 -171.3(3) . . . . ?
C57 C56 N60 C60 -0.6(6) . . . . ?
C55 C56 N60 C60 -178.9(3) . . . . ?
C57 C56 N60 Fe2 172.7(3) . . . . ?
C55 C56 N60 Fe2 -5.5(4) . . . . ?
C65 N61 C61 C62 -0.9(6) . . . . ?
Fe2 N61 C61 C62 178.2(3) . . . . ?
N61 C61 C62 C63 -1.0(7) . . . . ?
C61 C62 C63 C64 1.4(7) . . . . ?
C62 C63 C64 C65 0.0(7) . . . . ?
C61 N61 C65 C64 2.4(5) . . . . ?
Fe2 N61 C65 C64 -176.8(3) . . . . ?
C61 N61 C65 C66 -177.0(3) . . . . ?
Fe2 N61 C65 C66 3.8(4) . . . . ?
C63 C64 C65 N61 -2.0(6) . . . . ?
C63 C64 C65 C66 177.3(4) . . . . ?
N61 C65 C66 N70 1.0(5) . . . . ?
C64 C65 C66 N70 -178.4(4) . . . . ?
N61 C65 C66 C67 -178.6(4) . . . . ?
C64 C65 C66 C67 2.0(6) . . . . ?
N70 C66 C67 C68 0.0(7) . . . . ?
C65 C66 C67 C68 179.6(4) . . . . ?
C66 C67 C68 C69 0.7(8) . . . . ?
C67 C68 C69 C70 -0.4(8) . . . . ?
C68 C69 C70 N70 -0.7(7) . . . . ?
C69 C70 N70 C66 1.4(6) . . . . ?
C69 C70 N70 Fe2 -173.2(3) . . . . ?
C67 C66 N70 C70 -1.0(6) . . . . ?
C65 C66 N70 C70 179.3(3) . . . . ?
C67 C66 N70 Fe2 174.2(3) . . . . ?
C65 C66 N70 Fe2 -5.4(4) . . . . ?
Fe3 O71 C73 O72 -176.0(4) . . . . ?
Fe3 O71 C73 C74 3.9(4) . . . . ?
O72 C73 C74 O76 -8.0(6) . . . . ?
O71 C73 C74 O76 172.1(4) . . . . ?
O72 C73 C74 O75 172.9(4) . . . . ?
O71 C73 C74 O75 -7.1(5) . . . . ?
O76 C74 O75 Fe3 -172.5(3) . . . . ?
C73 C74 O75 Fe3 6.6(4) . . . . ?
Fe3 O81 C83 O82 177.5(4) . . . . ?
Fe3 O81 C83 C84 -1.9(5) . . . . ?
O82 C83 C84 O86 1.1(7) . . . . ?
O81 C83 C84 O86 -179.5(4) . . . . ?
O82 C83 C84 O85 -179.0(4) . . . . ?
O81 C83 C84 O85 0.4(5) . . . . ?
O86 C84 O85 Fe3 -178.8(4) . . . . ?
C83 C84 O85 Fe3 1.3(4) . . . . ?
Fe3 O91 C93 O92 -172.2(3) . . . . ?
Fe3 O91 C93 C94 7.5(4) . . . . ?
O92 C93 C94 O96 -1.8(6) . . . . ?
O91 C93 C94 O96 178.4(4) . . . . ?
O92 C93 C94 O95 177.4(4) . . . . ?
O91 C93 C94 O95 -2.4(5) . . . . ?
O96 C94 O95 Fe3 175.2(4) . . . . ?
C93 C94 O95 Fe3 -4.0(4) . . . . ?
O103 N101 O102 O104 -179(3) . . . . ?
O103 N101 O104 O102 179(4) . . . . ?

_refine_diff_density_max         0.721
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-4

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
# start Validation Reply Form
_vrf_PLAT043_structure2          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 56.31 Check
RESPONSE: The theoretical content is calculated for complete model of 
[Fe(bpy)3]2[Fe(ox)3]*10H2O, whereas in the final model there are missing 
numerous hydrogen atoms as well as one water molecule (crystal after 
conversion).
;
_vrf_PLAT306_structure2          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 Check
RESPONSE: This report is printed for O1, O2, O3, O4 O5, O6 crystallization 
water molecules. For them hydrogen atoms are missing due to quality 
of the electron density maps.
;
_vrf_PLAT430_structure2          
;
PROBLEM: Short Inter D...A Contact O1 ..O76 2.82 Ang.
RESPONSE: All these reports concern crystallization water molecules 
without hydrogen atoms. Hence, H-bonds formed by these water molecules 
and surrounding acceptor atoms are possible.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_structure3
_database_code_depnum_ccdc_archive 'CCDC 1842731'
loop_
_audit_author_name
_audit_author_address
'Tadeusz M. Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Cu 2+)2, (N2 C10 H8)6, (Fe 3+), (C2 O4 2-)3, 10(H2O)'
_chemical_formula_sum            'C66 H68 Cu2 Fe N13 O25'
_chemical_melting_point          ?

_exptl_crystal_description       rod
_exptl_crystal_colour            red

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1626.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3685 1.0545 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2831 1.5892 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.7927(6)
_cell_length_b                   13.8928(4)
_cell_length_c                   22.2881(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.874(2)
_cell_angle_gamma                90
_cell_volume                     7020.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23234
_cell_measurement_theta_min      2.755
_cell_measurement_theta_max      37.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             3356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7999
_diffrn_source                   synchrotron
_diffrn_source_type              'BL14-2 beamline (BESSY II, Berlin)'
_diffrn_measurement_device_type  'BL14-2 beamline'
_diffrn_measurement_method       'spindle axis rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62091
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.756
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        28.681
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9257
_reflns_number_gt                7384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xdsapp & CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX v1.80.05 (Farrugia, J.Appl.Cryst. 2012)'
_computing_publication_material  CIFTAB

_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)+(0.0436P)²+1.4953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9257
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cu1 Cu 0.40861(2) 0.66916(2) 0.24884(2) 0.01910(15) Uani 1 1 d . . . . .
N11 N 0.48350(10) 0.61158(17) 0.29135(15) 0.0162(8) Uani 1 1 d . . . . .
C11 C 0.48302(13) 0.5622(2) 0.34316(19) 0.0202(11) Uani 1 1 d . . . . .
H11 H 0.4461 0.5482 0.3575 0.024 Uiso 1 1 calc R U . . .
C12 C 0.53394(13) 0.5309(2) 0.37655(18) 0.0205(10) Uani 1 1 d . . . . .
H12 H 0.5322 0.4961 0.4130 0.025 Uiso 1 1 calc R U . . .
C13 C 0.58722(13) 0.5515(2) 0.35549(19) 0.0225(11) Uani 1 1 d . . . . .
H13 H 0.6230 0.5316 0.3776 0.027 Uiso 1 1 calc R U . . .
C14 C 0.58832(13) 0.6014(2) 0.30182(19) 0.0210(11) Uani 1 1 d . . . . .
H14 H 0.6249 0.6155 0.2868 0.025 Uiso 1 1 calc R U . . .
C15 C 0.53575(12) 0.6308(2) 0.27015(18) 0.0172(10) Uani 1 1 d . . . . .
C16 C 0.53358(12) 0.6861(2) 0.21283(18) 0.0179(10) Uani 1 1 d . . . . .
C17 C 0.58384(13) 0.7116(2) 0.18617(19) 0.0214(11) Uani 1 1 d . . . . .
H17 H 0.6217 0.6928 0.2042 0.026 Uiso 1 1 calc R U . . .
C18 C 0.57853(14) 0.7643(2) 0.1334(2) 0.0251(12) Uani 1 1 d . . . . .
H18 H 0.6126 0.7822 0.1148 0.030 Uiso 1 1 calc R U . . .
C19 C 0.52325(14) 0.7906(2) 0.10827(18) 0.0234(10) Uani 1 1 d . . . . .
H19 H 0.5184 0.8281 0.0724 0.028 Uiso 1 1 calc R U . . .
C20 C 0.47484(14) 0.7613(2) 0.1363(2) 0.0223(11) Uani 1 1 d . . . . .
H20 H 0.4367 0.7784 0.1184 0.027 Uiso 1 1 calc R U . . .
N20 N 0.47913(10) 0.70994(18) 0.18756(15) 0.0185(8) Uani 1 1 d . . . . .
N21 N 0.41747(10) 0.79532(17) 0.29463(14) 0.0172(8) Uani 1 1 d . . . . .
C21 C 0.45338(13) 0.8122(2) 0.34507(17) 0.0193(10) Uani 1 1 d . . . . .
H21 H 0.4812 0.7642 0.3590 0.023 Uiso 1 1 calc R U . . .
C22 C 0.45139(13) 0.8965(2) 0.37751(18) 0.0242(11) Uani 1 1 d . . . . .
H22 H 0.4775 0.9066 0.4130 0.029 Uiso 1 1 calc R U . . .
C23 C 0.41084(14) 0.9656(2) 0.35742(19) 0.0271(11) Uani 1 1 d . . . . .
H23 H 0.4086 1.0243 0.3790 0.033 Uiso 1 1 calc R U . . .
C24 C 0.37335(13) 0.9491(2) 0.30564(18) 0.0207(10) Uani 1 1 d . . . . .
H24 H 0.3449 0.9960 0.2914 0.025 Uiso 1 1 calc R U . . .
C25 C 0.37779(12) 0.8632(2) 0.27468(17) 0.0158(10) Uani 1 1 d . . . . .
C26 C 0.34062(12) 0.8386(2) 0.21872(18) 0.0176(10) Uani 1 1 d . . . . .
C27 C 0.30402(12) 0.9036(2) 0.18663(18) 0.0221(11) Uani 1 1 d . . . . .
H27 H 0.2995 0.9667 0.2018 0.027 Uiso 1 1 calc R U . . .
C28 C 0.27398(13) 0.8764(2) 0.13227(19) 0.0250(11) Uani 1 1 d . . . . .
H28 H 0.2493 0.9209 0.1092 0.030 Uiso 1 1 calc R U . . .
C29 C 0.28050(13) 0.7832(2) 0.11208(18) 0.0240(10) Uani 1 1 d . . . . .
H29 H 0.2604 0.7624 0.0749 0.029 Uiso 1 1 calc R U . . .
C30 C 0.31686(13) 0.7208(2) 0.14701(19) 0.0222(11) Uani 1 1 d . . . . .
H30 H 0.3207 0.6565 0.1335 0.027 Uiso 1 1 calc R U . . .
N30 N 0.34676(10) 0.74734(17) 0.19881(15) 0.0164(9) Uani 1 1 d . . . . .
N31 N 0.34487(10) 0.61353(18) 0.31483(15) 0.0219(9) Uani 1 1 d . . . . .
C31 C 0.32686(13) 0.6544(2) 0.3643(2) 0.0257(11) Uani 1 1 d . . . . .
H31 H 0.3388 0.7186 0.3737 0.031 Uiso 1 1 calc R U . . .
C32 C 0.29181(13) 0.6081(2) 0.40235(19) 0.0282(11) Uani 1 1 d . . . . .
H32 H 0.2795 0.6399 0.4366 0.034 Uiso 1 1 calc R U . . .
C33 C 0.27536(14) 0.5147(3) 0.3891(2) 0.0331(12) Uani 1 1 d . . . . .
H33 H 0.2515 0.4806 0.4145 0.040 Uiso 1 1 calc R U . . .
C34 C 0.29357(14) 0.4710(3) 0.3389(2) 0.0305(12) Uani 1 1 d . . . . .
H34 H 0.2826 0.4064 0.3294 0.037 Uiso 1 1 calc R U . . .
C35 C 0.32817(12) 0.5222(2) 0.30200(18) 0.0196(10) Uani 1 1 d . . . . .
C36 C 0.34907(12) 0.4806(2) 0.24723(19) 0.0224(11) Uani 1 1 d . . . . .
C37 C 0.33537(14) 0.3875(2) 0.2276(2) 0.0305(12) Uani 1 1 d . . . . .
H37 H 0.3114 0.3477 0.2498 0.037 Uiso 1 1 calc R U . . .
C38 C 0.35636(14) 0.3529(2) 0.1762(2) 0.0333(13) Uani 1 1 d . . . . .
H38 H 0.3472 0.2892 0.1629 0.040 Uiso 1 1 calc R U . . .
C39 C 0.39075(14) 0.4110(2) 0.1438(2) 0.0315(12) Uani 1 1 d . . . . .
H39 H 0.4055 0.3884 0.1081 0.038 Uiso 1 1 calc R U . . .
C40 C 0.40316(13) 0.5035(2) 0.1652(2) 0.0256(11) Uani 1 1 d . . . . .
H40 H 0.4268 0.5442 0.1433 0.031 Uiso 1 1 calc R U . . .
N40 N 0.38315(10) 0.53737(18) 0.21544(16) 0.0206(9) Uani 1 1 d . . . . .
Cu2 Cu 0.07727(2) 0.74268(3) 0.26754(2) 0.01960(16) Uani 1 1 d . . . . .
N41 N -0.00467(10) 0.70481(18) 0.23086(14) 0.0186(8) Uani 1 1 d . . . . .
C41 C -0.01556(13) 0.6454(2) 0.18384(19) 0.0226(11) Uani 1 1 d . . . . .
H41 H 0.0168 0.6214 0.1647 0.027 Uiso 1 1 calc R U . . .
C42 C -0.07197(13) 0.6174(2) 0.16192(18) 0.0238(10) Uani 1 1 d . . . . .
H42 H -0.0783 0.5753 0.1283 0.029 Uiso 1 1 calc R U . . .
C43 C -0.11866(13) 0.6522(2) 0.19010(19) 0.0241(11) Uani 1 1 d . . . . .
H43 H -0.1578 0.6333 0.1765 0.029 Uiso 1 1 calc R U . . .
C44 C -0.10841(13) 0.7143(2) 0.23788(18) 0.0228(11) Uani 1 1 d . . . . .
H44 H -0.1405 0.7395 0.2571 0.027 Uiso 1 1 calc R U . . .
C45 C -0.05066(12) 0.7402(2) 0.25811(18) 0.0176(10) Uani 1 1 d . . . . .
C46 C -0.03563(12) 0.8060(2) 0.30929(17) 0.0165(10) Uani 1 1 d . . . . .
C47 C -0.07810(13) 0.8506(2) 0.34010(18) 0.0222(10) Uani 1 1 d . . . . .
H47 H -0.1188 0.8395 0.3287 0.027 Uiso 1 1 calc R U . . .
C48 C -0.06037(14) 0.9113(2) 0.38741(19) 0.0266(11) Uani 1 1 d . . . . .
H48 H -0.0888 0.9433 0.4085 0.032 Uiso 1 1 calc R U . . .
C49 C -0.00097(14) 0.9252(2) 0.40385(18) 0.0250(11) Uani 1 1 d . . . . .
H49 H 0.0123 0.9662 0.4366 0.030 Uiso 1 1 calc R U . . .
C50 C 0.03880(13) 0.8777(2) 0.37141(18) 0.0242(11) Uani 1 1 d . . . . .
H50 H 0.0797 0.8864 0.3830 0.029 Uiso 1 1 calc R U . . .
N50 N 0.02250(10) 0.82016(17) 0.32462(15) 0.0214(8) Uani 1 1 d . . . . .
N51 N 0.08946(11) 0.85885(19) 0.20658(15) 0.0260(9) Uani 1 1 d . . . . .
C51 C 0.05947(15) 0.8778(3) 0.1531(2) 0.0373(13) Uani 1 1 d . . . . .
H51 H 0.0262 0.8390 0.1404 0.045 Uiso 1 1 calc R U . . .
C52 C 0.07437(15) 0.9507(3) 0.1156(2) 0.0430(13) Uani 1 1 d . . . . .
H52 H 0.0524 0.9608 0.0776 0.052 Uiso 1 1 calc R U . . .
C53 C 0.12187(15) 1.0085(3) 0.1344(2) 0.0394(13) Uani 1 1 d . . . . .
H53 H 0.1327 1.0602 0.1099 0.047 Uiso 1 1 calc R U . . .
C54 C 0.15348(14) 0.9900(2) 0.1896(2) 0.0307(12) Uani 1 1 d . . . . .
H54 H 0.1863 1.0291 0.2033 0.037 Uiso 1 1 calc R U . . .
C55 C 0.13703(13) 0.9142(2) 0.22474(19) 0.0223(11) Uani 1 1 d . . . . .
C56 C 0.16934(12) 0.8868(2) 0.28285(18) 0.0186(10) Uani 1 1 d . . . . .
C57 C 0.21526(13) 0.9412(2) 0.31139(19) 0.0248(11) Uani 1 1 d . . . . .
H57 H 0.2280 0.9982 0.2929 0.030 Uiso 1 1 calc R U . . .
C58 C 0.24210(13) 0.9122(2) 0.3664(2) 0.0274(11) Uani 1 1 d . . . . .
H58 H 0.2731 0.9493 0.3865 0.033 Uiso 1 1 calc R U . . .
C59 C 0.22371(13) 0.8288(2) 0.39231(19) 0.0258(11) Uani 1 1 d . . . . .
H59 H 0.2416 0.8075 0.4304 0.031 Uiso 1 1 calc R U . . .
C60 C 0.17847(13) 0.7772(2) 0.36128(19) 0.0221(11) Uani 1 1 d . . . . .
H60 H 0.1661 0.7190 0.3785 0.027 Uiso 1 1 calc R U . . .
N60 N 0.15144(10) 0.80514(18) 0.30835(15) 0.0187(8) Uani 1 1 d . . . . .
N61 N 0.12594(11) 0.64227(19) 0.21576(18) 0.0292(10) Uani 1 1 d . . . . .
C61 C 0.14542(15) 0.6595(3) 0.1627(2) 0.0365(14) Uani 1 1 d . . . . .
H61 H 0.1327 0.7168 0.1420 0.044 Uiso 1 1 calc R U . . .
C62 C 0.18331(14) 0.5988(3) 0.1357(2) 0.0369(12) Uani 1 1 d . . . . .
H62 H 0.1954 0.6130 0.0971 0.044 Uiso 1 1 calc R U . . .
C63 C 0.20280(15) 0.5173(3) 0.1667(2) 0.0374(14) Uani 1 1 d . . . . .
H63 H 0.2297 0.4749 0.1504 0.045 Uiso 1 1 calc R U . . .
C64 C 0.18294(14) 0.4980(2) 0.2217(2) 0.0310(13) Uani 1 1 d . . . . .
H64 H 0.1958 0.4418 0.2434 0.037 Uiso 1 1 calc R U . . .
C65 C 0.14377(13) 0.5613(2) 0.2452(2) 0.0238(11) Uani 1 1 d . . . . .
C66 C 0.11905(13) 0.5435(2) 0.3027(2) 0.0264(12) Uani 1 1 d . . . . .
C67 C 0.12809(14) 0.4596(2) 0.3362(2) 0.0355(13) Uani 1 1 d . . . . .
H67 H 0.1513 0.4093 0.3221 0.043 Uiso 1 1 calc R U . . .
C68 C 0.10393(15) 0.4488(3) 0.3894(2) 0.0436(14) Uani 1 1 d . . . . .
H68 H 0.1106 0.3915 0.4124 0.052 Uiso 1 1 calc R U . . .
C69 C 0.06960(13) 0.5220(3) 0.4096(2) 0.0367(12) Uani 1 1 d . . . . .
H69 H 0.0521 0.5161 0.4463 0.044 Uiso 1 1 calc R U . . .
C70 C 0.06166(14) 0.6040(2) 0.3746(2) 0.0290(13) Uani 1 1 d . . . . .
H70 H 0.0383 0.6547 0.3881 0.035 Uiso 1 1 calc R U . . .
N70 N 0.08522(11) 0.61501(18) 0.32289(17) 0.0253(10) Uani 1 1 d . . . . .
Fe3 Fe 0.18534(2) 0.25970(3) 0.00726(3) 0.02155(19) Uani 1 1 d . . . . .
O71 O 0.24797(9) 0.35365(14) -0.01342(13) 0.0228(7) Uani 1 1 d . . . . .
O72 O 0.31086(9) 0.38042(15) -0.08279(12) 0.0263(7) Uani 1 1 d . . . . .
C73 C 0.26951(13) 0.3378(2) -0.0635(2) 0.0223(12) Uani 1 1 d . . . . .
C74 C 0.23767(13) 0.2557(2) -0.1016(3) 0.0203(15) Uani 1 1 d . . . . .
O75 O 0.19926(9) 0.20991(15) -0.07410(12) 0.0233(7) Uani 1 1 d . . . . .
O76 O 0.24860(11) 0.24023(16) -0.15347(17) 0.0273(10) Uani 1 1 d . . . . .
O81 O 0.11807(9) 0.16952(15) 0.01735(12) 0.0273(7) Uani 1 1 d . . . . .
O82 O 0.01930(9) 0.16025(17) 0.00656(14) 0.0410(8) Uani 1 1 d . . . . .
C83 C 0.06568(14) 0.2031(2) 0.00357(19) 0.0285(11) Uani 1 1 d . . . . .
C84 C 0.06522(13) 0.3093(2) -0.01982(18) 0.0234(10) Uani 1 1 d . . . . .
O85 O 0.11736(8) 0.34622(15) -0.01944(12) 0.0250(7) Uani 1 1 d . . . . .
O86 O 0.01888(9) 0.34915(17) -0.03665(13) 0.0331(8) Uani 1 1 d . . . . .
O91 O 0.19104(9) 0.30985(15) 0.09151(12) 0.0220(7) Uani 1 1 d . . . . .
O92 O 0.22044(9) 0.26471(16) 0.18633(18) 0.0237(11) Uani 1 1 d . . . . .
C93 C 0.21781(12) 0.2540(2) 0.1317(3) 0.0204(17) Uani 1 1 d . . . . .
C94 C 0.24867(12) 0.1663(2) 0.1039(3) 0.0186(13) Uani 1 1 d . . . . .
O95 O 0.24112(9) 0.16098(15) 0.04653(16) 0.0217(8) Uani 1 1 d . . . . .
O96 O 0.27716(10) 0.11102(16) 0.13824(12) 0.0290(8) Uani 1 1 d . . . . .
N97 N 0.41582(12) 0.5988(2) 0.48582(16) 0.0303(9) Uani 1 1 d . . . . .
O97 O 0.37908(11) 0.61423(18) 0.52315(14) 0.0385(8) Uani 1 1 d . . . . .
O98 O 0.44394(10) 0.66864(18) 0.46677(14) 0.0427(8) Uani 1 1 d . . . . .
O99 O 0.42307(10) 0.51588(17) 0.46607(13) 0.0366(8) Uani 1 1 d . . . . .
O1 O 0.55752(11) 0.73921(16) 0.45170(14) 0.0316(8) Uani 1 1 d D . . . .
H1A H 0.5851(14) 0.705(3) 0.4640(19) 0.047 Uiso 1 1 d D U . . .
H1B H 0.5257(14) 0.713(3) 0.4573(19) 0.047 Uiso 1 1 d D U . . .
O2 O 0.28187(10) 0.37401(16) -0.23372(14) 0.0215(7) Uani 1 1 d D . . . .
H2A H 0.2682(15) 0.349(3) -0.2658(15) 0.032 Uiso 1 1 d D U . . .
H2B H 0.2758(15) 0.342(3) -0.2035(15) 0.032 Uiso 1 1 d D U . . .
O3 O 0.42360(10) 0.40252(17) -0.01418(14) 0.0335(8) Uani 1 1 d D . . . .
H3A H 0.4297(16) 0.347(2) 0.0049(18) 0.050 Uiso 1 1 d D U . . .
H3B H 0.3915(15) 0.406(3) -0.0288(19) 0.050 Uiso 1 1 d D U . . .
O4 O 0.26272(10) 0.55141(18) 0.02694(15) 0.0355(8) Uani 1 1 d D . . . .
H4A H 0.2892(16) 0.586(2) 0.022(2) 0.053 Uiso 1 1 d D U . . .
H4B H 0.2680(16) 0.496(2) 0.016(2) 0.053 Uiso 1 1 d D U . . .
O5 O 0.13998(10) 0.54728(18) -0.02120(15) 0.0393(8) Uani 1 1 d D . . . .
H5A H 0.1271(16) 0.491(3) -0.019(2) 0.059 Uiso 1 1 d D U . . .
H5B H 0.1736(15) 0.553(3) -0.011(2) 0.059 Uiso 1 1 d D U . . .
O6 O 0.34974(10) 0.36306(18) 0.49278(14) 0.0352(8) Uani 1 1 d D . . . .
H6A H 0.3181(15) 0.368(3) 0.5087(19) 0.053 Uiso 1 1 d D U . . .
H6B H 0.3654(16) 0.415(3) 0.4887(19) 0.053 Uiso 1 1 d D U . . .
O7 O 0.45565(11) 0.57419(18) 0.04370(14) 0.0396(8) Uani 1 1 d D . . . .
H7A H 0.4941(15) 0.586(3) 0.0350(19) 0.059 Uiso 1 1 d D U . . .
H7B H 0.4442(16) 0.520(3) 0.027(2) 0.059 Uiso 1 1 d D U . . .
O8 O 0.35339(11) 0.8229(2) 0.50290(16) 0.0479(9) Uani 1 1 d D . . . .
H8A H 0.3846(17) 0.867(3) 0.520(2) 0.072 Uiso 1 1 d D U . . .
H8B H 0.3634(19) 0.765(2) 0.507(2) 0.072 Uiso 1 1 d D U . . .
O9 O -0.09855(11) 0.2701(2) -0.01431(19) 0.0600(11) Uani 1 1 d D . . . .
H9A H -0.0632(17) 0.261(3) -0.016(2) 0.090 Uiso 1 1 d D U . . .
H9B H -0.108(2) 0.327(3) -0.009(2) 0.090 Uiso 1 1 d D U . . .
O10 O 0.18516(12) 0.6425(2) 0.49421(17) 0.0565(10) Uani 1 1 d D . . . .
H10A H 0.1545(19) 0.679(3) 0.499(2) 0.085 Uiso 1 1 d D U . . .
H10B H 0.177(2) 0.585(3) 0.502(3) 0.085 Uiso 1 1 d D 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
Cu1 N30 2.022(3) . ?
Cu1 N21 2.028(3) . ?
Cu1 N11 2.030(2) . ?
Cu1 N40 2.038(3) . ?
Cu1 N20 2.285(3) . ?
Cu1 N31 2.304(3) . ?
N11 C11 1.344(4) . ?
N11 C15 1.352(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.487(5) . ?
C16 N20 1.351(4) . ?
C16 C17 1.389(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 N20 1.341(5) . ?
C20 H20 0.9500 . ?
N21 C21 1.342(4) . ?
N21 C25 1.350(4) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.474(5) . ?
C26 N30 1.355(4) . ?
C26 C27 1.379(4) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 N30 1.331(4) . ?
C30 H30 0.9500 . ?
N31 C31 1.342(5) . ?
N31 C35 1.347(4) . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.473(5) . ?
C36 N40 1.357(4) . ?
C36 C37 1.391(4) . ?
C37 C38 1.372(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9500 . ?
C40 N40 1.337(5) . ?
C40 H40 0.9500 . ?
Cu2 N60 2.031(3) . ?
Cu2 N41 2.030(2) . ?
Cu2 N51 2.146(3) . ?
Cu2 N70 2.158(3) . ?
Cu2 N50 2.159(3) . ?
Cu2 N61 2.184(3) . ?
N41 C41 1.337(4) . ?
N41 C45 1.357(4) . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.475(5) . ?
C46 N50 1.348(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(5) . ?
C49 H49 0.9500 . ?
C50 N50 1.336(4) . ?
C50 H50 0.9500 . ?
N51 C51 1.337(5) . ?
N51 C55 1.356(4) . ?
C51 C52 1.378(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.473(5) . ?
C56 N60 1.350(4) . ?
C56 C57 1.392(4) . ?
C57 C58 1.375(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(4) . ?
C59 H59 0.9500 . ?
C60 N60 1.332(4) . ?
C60 H60 0.9500 . ?
N61 C61 1.327(5) . ?
N61 C65 1.344(4) . ?
C61 C62 1.387(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.472(5) . ?
C66 N70 1.363(4) . ?
C66 C67 1.388(5) . ?
C67 C68 1.365(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(5) . ?
C69 H69 0.9500 . ?
C70 N70 1.329(5) . ?
C70 H70 0.9500 . ?
Fe3 O91 1.995(3) . ?
Fe3 O75 1.996(3) . ?
Fe3 O85 2.003(2) . ?
Fe3 O95 2.009(2) . ?
Fe3 O81 2.010(2) . ?
Fe3 O71 2.022(2) . ?
O71 C73 1.284(4) . ?
O72 C73 1.227(4) . ?
C73 C74 1.557(5) . ?
C74 O76 1.226(5) . ?
C74 O75 1.287(4) . ?
O81 C83 1.289(4) . ?
O82 C83 1.221(4) . ?
C83 C84 1.564(5) . ?
C84 O86 1.217(4) . ?
C84 O85 1.294(4) . ?
O91 C93 1.291(5) . ?
O92 C93 1.221(4) . ?
C93 C94 1.566(5) . ?
C94 O96 1.223(4) . ?
C94 O95 1.275(4) . ?
N97 O99 1.251(4) . ?
N97 O97 1.258(4) . ?
N97 O98 1.260(4) . ?
O1 H1A 0.82(3) . ?
O1 H1B 0.83(3) . ?
O2 H2A 0.83(3) . ?
O2 H2B 0.83(3) . ?
O3 H3A 0.88(3) . ?
O3 H3B 0.77(3) . ?
O4 H4A 0.79(3) . ?
O4 H4B 0.82(3) . ?
O5 H5A 0.84(3) . ?
O5 H5B 0.78(3) . ?
O6 H6A 0.84(3) . ?
O6 H6B 0.81(3) . ?
O7 H7A 0.93(3) . ?
O7 H7B 0.87(3) . ?
O8 H8A 0.98(3) . ?
O8 H8B 0.83(3) . ?
O9 H9A 0.82(4) . ?
O9 H9B 0.82(4) . ?
O10 H10A 0.88(4) . ?
O10 H10B 0.85(4) . ?

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
N30 Cu1 N21 80.86(11) . . ?
N30 Cu1 N11 167.05(11) . . ?
N21 Cu1 N11 94.02(10) . . ?
N30 Cu1 N40 97.16(10) . . ?
N21 Cu1 N40 165.96(11) . . ?
N11 Cu1 N40 90.63(10) . . ?
N30 Cu1 N20 91.75(11) . . ?
N21 Cu1 N20 92.67(10) . . ?
N11 Cu1 N20 76.54(11) . . ?
N40 Cu1 N20 101.30(11) . . ?
N30 Cu1 N31 94.74(10) . . ?
N21 Cu1 N31 90.32(11) . . ?
N11 Cu1 N31 97.18(11) . . ?
N40 Cu1 N31 75.95(11) . . ?
N20 Cu1 N31 173.21(9) . . ?
C11 N11 C15 119.1(3) . . ?
C11 N11 Cu1 121.4(2) . . ?
C15 N11 Cu1 119.2(2) . . ?
N11 C11 C12 122.9(3) . . ?
N11 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N11 C15 C14 120.6(3) . . ?
N11 C15 C16 116.7(3) . . ?
C14 C15 C16 122.7(3) . . ?
N20 C16 C17 121.5(3) . . ?
N20 C16 C15 115.7(3) . . ?
C17 C16 C15 122.9(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N20 C20 C19 123.3(3) . . ?
N20 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 N20 C16 118.0(3) . . ?
C20 N20 Cu1 130.3(2) . . ?
C16 N20 Cu1 111.3(3) . . ?
C21 N21 C25 119.0(3) . . ?
C21 N21 Cu1 126.4(2) . . ?
C25 N21 Cu1 114.1(2) . . ?
N21 C21 C22 122.5(3) . . ?
N21 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N21 C25 C24 121.2(3) . . ?
N21 C25 C26 115.1(3) . . ?
C24 C25 C26 123.7(3) . . ?
N30 C26 C27 121.3(3) . . ?
N30 C26 C25 115.1(3) . . ?
C27 C26 C25 123.5(3) . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 118.8(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N30 C30 C29 122.7(3) . . ?
N30 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 N30 C26 118.8(3) . . ?
C30 N30 Cu1 126.6(2) . . ?
C26 N30 Cu1 114.3(2) . . ?
C31 N31 C35 118.0(3) . . ?
C31 N31 Cu1 130.4(2) . . ?
C35 N31 Cu1 111.3(2) . . ?
N31 C31 C32 123.5(3) . . ?
N31 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
N31 C35 C34 121.4(4) . . ?
N31 C35 C36 115.9(3) . . ?
C34 C35 C36 122.7(3) . . ?
N40 C36 C37 119.9(4) . . ?
N40 C36 C35 117.1(3) . . ?
C37 C36 C35 123.0(3) . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 117.9(4) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
N40 C40 C39 122.5(4) . . ?
N40 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C40 N40 C36 119.7(3) . . ?
C40 N40 Cu1 120.9(2) . . ?
C36 N40 Cu1 119.2(3) . . ?
N60 Cu2 N41 168.70(10) . . ?
N60 Cu2 N51 78.84(11) . . ?
N41 Cu2 N51 96.51(11) . . ?
N60 Cu2 N70 94.46(11) . . ?
N41 Cu2 N70 92.13(10) . . ?
N51 Cu2 N70 166.30(10) . . ?
N60 Cu2 N50 91.61(10) . . ?
N41 Cu2 N50 78.63(11) . . ?
N51 Cu2 N50 96.79(10) . . ?
N70 Cu2 N50 95.32(12) . . ?
N60 Cu2 N61 93.73(10) . . ?
N41 Cu2 N61 96.76(11) . . ?
N51 Cu2 N61 92.30(12) . . ?
N70 Cu2 N61 76.09(13) . . ?
N50 Cu2 N61 170.20(11) . . ?
C41 N41 C45 119.0(3) . . ?
C41 N41 Cu2 124.4(2) . . ?
C45 N41 Cu2 116.6(2) . . ?
N41 C41 C42 122.8(3) . . ?
N41 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
N41 C45 C44 120.6(3) . . ?
N41 C45 C46 116.2(3) . . ?
C44 C45 C46 123.2(3) . . ?
N50 C46 C47 121.8(3) . . ?
N50 C46 C45 115.5(3) . . ?
C47 C46 C45 122.7(3) . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 119.4(3) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 118.2(4) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
N50 C50 C49 123.3(3) . . ?
N50 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
C50 N50 C46 118.2(3) . . ?
C50 N50 Cu2 128.8(2) . . ?
C46 N50 Cu2 113.0(2) . . ?
C51 N51 C55 118.3(3) . . ?
C51 N51 Cu2 128.6(2) . . ?
C55 N51 Cu2 112.9(2) . . ?
N51 C51 C52 123.4(4) . . ?
N51 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C51 C52 C53 118.6(4) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 118.9(4) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
N51 C55 C54 121.0(4) . . ?
N51 C55 C56 115.4(3) . . ?
C54 C55 C56 123.6(3) . . ?
N60 C56 C57 120.7(3) . . ?
N60 C56 C55 116.2(3) . . ?
C57 C56 C55 123.1(3) . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 119.6(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 118.1(4) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 H59 121.0 . . ?
N60 C60 C59 123.1(3) . . ?
N60 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C60 N60 C56 119.1(3) . . ?
C60 N60 Cu2 124.1(2) . . ?
C56 N60 Cu2 116.4(2) . . ?
C61 N61 C65 118.3(3) . . ?
C61 N61 Cu2 126.1(2) . . ?
C65 N61 Cu2 114.9(3) . . ?
N61 C61 C62 123.8(4) . . ?
N61 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
C63 C62 C61 117.7(4) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C64 C63 C62 119.3(4) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
N61 C65 C64 121.1(4) . . ?
N61 C65 C66 116.3(3) . . ?
C64 C65 C66 122.6(3) . . ?
N70 C66 C67 119.5(4) . . ?
N70 C66 C65 116.4(3) . . ?
C67 C66 C65 124.1(3) . . ?
C68 C67 C66 120.6(4) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 117.9(4) . . ?
C70 C69 H69 121.1 . . ?
C68 C69 H69 121.1 . . ?
N70 C70 C69 122.9(4) . . ?
N70 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C70 N70 C66 119.7(3) . . ?
C70 N70 Cu2 125.0(2) . . ?
C66 N70 Cu2 115.4(3) . . ?
O91 Fe3 O75 167.19(8) . . ?
O91 Fe3 O85 92.52(10) . . ?
O75 Fe3 O85 97.36(10) . . ?
O91 Fe3 O95 81.43(11) . . ?
O75 Fe3 O95 90.39(12) . . ?
O85 Fe3 O95 167.18(11) . . ?
O91 Fe3 O81 95.13(10) . . ?
O75 Fe3 O81 94.57(10) . . ?
O85 Fe3 O81 80.30(8) . . ?
O95 Fe3 O81 88.95(9) . . ?
O91 Fe3 O71 90.55(10) . . ?
O75 Fe3 O71 80.50(10) . . ?
O85 Fe3 O71 95.03(9) . . ?
O95 Fe3 O71 96.31(9) . . ?
O81 Fe3 O71 172.78(11) . . ?
C73 O71 Fe3 115.4(2) . . ?
O72 C73 O71 126.7(3) . . ?
O72 C73 C74 119.7(4) . . ?
O71 C73 C74 113.7(3) . . ?
O76 C74 O75 125.2(4) . . ?
O76 C74 C73 120.9(3) . . ?
O75 C74 C73 113.8(4) . . ?
C74 O75 Fe3 116.2(3) . . ?
C83 O81 Fe3 116.5(2) . . ?
O82 C83 O81 126.6(3) . . ?
O82 C83 C84 120.1(3) . . ?
O81 C83 C84 113.3(3) . . ?
O86 C84 O85 126.1(3) . . ?
O86 C84 C83 120.5(3) . . ?
O85 C84 C83 113.4(3) . . ?
C84 O85 Fe3 116.5(2) . . ?
C93 O91 Fe3 115.1(3) . . ?
O92 C93 O91 126.2(4) . . ?
O92 C93 C94 120.7(4) . . ?
O91 C93 C94 113.1(5) . . ?
O96 C94 O95 126.8(3) . . ?
O96 C94 C93 118.2(5) . . ?
O95 C94 C93 115.0(3) . . ?
C94 O95 Fe3 114.3(2) . . ?
O99 N97 O97 120.7(3) . . ?
O99 N97 O98 120.0(3) . . ?
O97 N97 O98 119.2(3) . . ?
H1A O1 H1B 111(3) . . ?
H2A O2 H2B 113(3) . . ?
H3A O3 H3B 111(3) . . ?
H4A O4 H4B 113(4) . . ?
H5A O5 H5B 115(4) . . ?
H6A O6 H6B 113(3) . . ?
H7A O7 H7B 108(3) . . ?
H8A O8 H8B 112(3) . . ?
H9A O9 H9B 114(4) . . ?
H10A O10 H10B 109(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N11 C11 C12 0.8(5) . . . . ?
Cu1 N11 C11 C12 -173.0(2) . . . . ?
N11 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C11 N11 C15 C14 -1.0(5) . . . . ?
Cu1 N11 C15 C14 173.0(2) . . . . ?
C11 N11 C15 C16 -179.7(3) . . . . ?
Cu1 N11 C15 C16 -5.8(4) . . . . ?
C13 C14 C15 N11 0.3(5) . . . . ?
C13 C14 C15 C16 178.9(3) . . . . ?
N11 C15 C16 N20 -1.0(4) . . . . ?
C14 C15 C16 N20 -179.7(3) . . . . ?
N11 C15 C16 C17 179.5(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
N20 C16 C17 C18 1.5(5) . . . . ?
C15 C16 C17 C18 -178.9(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 N20 1.3(5) . . . . ?
C19 C20 N20 C16 0.1(5) . . . . ?
C19 C20 N20 Cu1 171.3(2) . . . . ?
C17 C16 N20 C20 -1.6(5) . . . . ?
C15 C16 N20 C20 178.9(3) . . . . ?
C17 C16 N20 Cu1 -174.3(2) . . . . ?
C15 C16 N20 Cu1 6.1(3) . . . . ?
C25 N21 C21 C22 0.0(5) . . . . ?
Cu1 N21 C21 C22 -171.7(2) . . . . ?
N21 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C21 N21 C25 C24 -0.5(5) . . . . ?
Cu1 N21 C25 C24 172.2(2) . . . . ?
C21 N21 C25 C26 179.5(3) . . . . ?
Cu1 N21 C25 C26 -7.8(3) . . . . ?
C23 C24 C25 N21 0.8(5) . . . . ?
C23 C24 C25 C26 -179.3(3) . . . . ?
N21 C25 C26 N30 7.1(4) . . . . ?
C24 C25 C26 N30 -172.9(3) . . . . ?
N21 C25 C26 C27 -170.0(3) . . . . ?
C24 C25 C26 C27 10.1(5) . . . . ?
N30 C26 C27 C28 -1.6(5) . . . . ?
C25 C26 C27 C28 175.2(3) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 N30 -1.3(5) . . . . ?
C29 C30 N30 C26 1.2(5) . . . . ?
C29 C30 N30 Cu1 -172.0(2) . . . . ?
C27 C26 N30 C30 0.3(5) . . . . ?
C25 C26 N30 C30 -176.8(3) . . . . ?
C27 C26 N30 Cu1 174.3(2) . . . . ?
C25 C26 N30 Cu1 -2.8(4) . . . . ?
C35 N31 C31 C32 -0.6(5) . . . . ?
Cu1 N31 C31 C32 -174.5(2) . . . . ?
N31 C31 C32 C33 1.0(5) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C31 N31 C35 C34 -0.3(5) . . . . ?
Cu1 N31 C35 C34 174.7(2) . . . . ?
C31 N31 C35 C36 180.0(3) . . . . ?
Cu1 N31 C35 C36 -5.0(3) . . . . ?
C33 C34 C35 N31 0.8(5) . . . . ?
C33 C34 C35 C36 -179.6(3) . . . . ?
N31 C35 C36 N40 0.5(4) . . . . ?
C34 C35 C36 N40 -179.2(3) . . . . ?
N31 C35 C36 C37 -179.6(3) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
N40 C36 C37 C38 0.1(5) . . . . ?
C35 C36 C37 C38 -179.9(3) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C38 C39 C40 0.3(5) . . . . ?
C38 C39 C40 N40 0.1(5) . . . . ?
C39 C40 N40 C36 -0.4(5) . . . . ?
C39 C40 N40 Cu1 174.5(2) . . . . ?
C37 C36 N40 C40 0.3(5) . . . . ?
C35 C36 N40 C40 -179.7(3) . . . . ?
C37 C36 N40 Cu1 -174.7(2) . . . . ?
C35 C36 N40 Cu1 5.3(4) . . . . ?
C45 N41 C41 C42 -0.7(5) . . . . ?
Cu2 N41 C41 C42 176.7(3) . . . . ?
N41 C41 C42 C43 -0.2(5) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C41 N41 C45 C44 0.7(5) . . . . ?
Cu2 N41 C45 C44 -176.9(2) . . . . ?
C41 N41 C45 C46 -179.4(3) . . . . ?
Cu2 N41 C45 C46 3.0(4) . . . . ?
C43 C44 C45 N41 0.2(5) . . . . ?
C43 C44 C45 C46 -179.7(3) . . . . ?
N41 C45 C46 N50 -2.6(4) . . . . ?
C44 C45 C46 N50 177.2(3) . . . . ?
N41 C45 C46 C47 177.5(3) . . . . ?
C44 C45 C46 C47 -2.6(5) . . . . ?
N50 C46 C47 C48 0.3(5) . . . . ?
C45 C46 C47 C48 -179.9(3) . . . . ?
C46 C47 C48 C49 -1.1(5) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
C48 C49 C50 N50 0.9(5) . . . . ?
C49 C50 N50 C46 -1.7(5) . . . . ?
C49 C50 N50 Cu2 178.6(3) . . . . ?
C47 C46 N50 C50 1.1(5) . . . . ?
C45 C46 N50 C50 -178.7(3) . . . . ?
C47 C46 N50 Cu2 -179.1(3) . . . . ?
C45 C46 N50 Cu2 1.0(4) . . . . ?
C55 N51 C51 C52 -0.1(6) . . . . ?
Cu2 N51 C51 C52 -174.7(3) . . . . ?
N51 C51 C52 C53 -1.4(6) . . . . ?
C51 C52 C53 C54 1.4(6) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C51 N51 C55 C54 1.5(5) . . . . ?
Cu2 N51 C55 C54 176.9(3) . . . . ?
C51 N51 C55 C56 -177.6(3) . . . . ?
Cu2 N51 C55 C56 -2.2(4) . . . . ?
C53 C54 C55 N51 -1.5(5) . . . . ?
C53 C54 C55 C56 177.5(3) . . . . ?
N51 C55 C56 N60 6.0(4) . . . . ?
C54 C55 C56 N60 -173.1(3) . . . . ?
N51 C55 C56 C57 -173.0(3) . . . . ?
C54 C55 C56 C57 7.9(5) . . . . ?
N60 C56 C57 C58 -0.8(5) . . . . ?
C55 C56 C57 C58 178.1(3) . . . . ?
C56 C57 C58 C59 0.8(5) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C59 C60 N60 -1.2(5) . . . . ?
C59 C60 N60 C56 1.2(5) . . . . ?
C59 C60 N60 Cu2 -170.4(2) . . . . ?
C57 C56 N60 C60 -0.2(5) . . . . ?
C55 C56 N60 C60 -179.2(3) . . . . ?
C57 C56 N60 Cu2 172.1(2) . . . . ?
C55 C56 N60 Cu2 -6.9(4) . . . . ?
C65 N61 C61 C62 -0.1(5) . . . . ?
Cu2 N61 C61 C62 170.3(3) . . . . ?
N61 C61 C62 C63 -1.7(5) . . . . ?
C61 C62 C63 C64 1.9(5) . . . . ?
C62 C63 C64 C65 -0.4(5) . . . . ?
C61 N61 C65 C64 1.6(5) . . . . ?
Cu2 N61 C65 C64 -169.8(2) . . . . ?
C61 N61 C65 C66 -177.6(3) . . . . ?
Cu2 N61 C65 C66 11.0(3) . . . . ?
C63 C64 C65 N61 -1.4(5) . . . . ?
C63 C64 C65 C66 177.7(3) . . . . ?
N61 C65 C66 N70 -6.1(4) . . . . ?
C64 C65 C66 N70 174.7(3) . . . . ?
N61 C65 C66 C67 173.7(3) . . . . ?
C64 C65 C66 C67 -5.5(5) . . . . ?
N70 C66 C67 C68 -0.7(5) . . . . ?
C65 C66 C67 C68 179.5(3) . . . . ?
C66 C67 C68 C69 0.7(6) . . . . ?
C67 C68 C69 C70 -0.4(5) . . . . ?
C68 C69 C70 N70 0.2(5) . . . . ?
C69 C70 N70 C66 -0.3(5) . . . . ?
C69 C70 N70 Cu2 -177.7(2) . . . . ?
C67 C66 N70 C70 0.5(5) . . . . ?
C65 C66 N70 C70 -179.7(3) . . . . ?
C67 C66 N70 Cu2 178.2(2) . . . . ?
C65 C66 N70 Cu2 -2.0(3) . . . . ?
Fe3 O71 C73 O72 -173.8(3) . . . . ?
Fe3 O71 C73 C74 6.5(3) . . . . ?
O72 C73 C74 O76 -8.5(5) . . . . ?
O71 C73 C74 O76 171.2(3) . . . . ?
O72 C73 C74 O75 173.1(3) . . . . ?
O71 C73 C74 O75 -7.2(4) . . . . ?
O76 C74 O75 Fe3 -174.1(3) . . . . ?
C73 C74 O75 Fe3 4.2(3) . . . . ?
Fe3 O81 C83 O82 -179.9(4) . . . . ?
Fe3 O81 C83 C84 1.0(4) . . . . ?
O82 C83 C84 O86 -1.9(6) . . . . ?
O81 C83 C84 O86 177.2(4) . . . . ?
O82 C83 C84 O85 178.7(4) . . . . ?
O81 C83 C84 O85 -2.2(5) . . . . ?
O86 C84 O85 Fe3 -177.1(3) . . . . ?
C83 C84 O85 Fe3 2.3(4) . . . . ?
Fe3 O91 C93 O92 -171.0(3) . . . . ?
Fe3 O91 C93 C94 9.2(3) . . . . ?
O92 C93 C94 O96 -2.6(4) . . . . ?
O91 C93 C94 O96 177.3(3) . . . . ?
O92 C93 C94 O95 177.7(3) . . . . ?
O91 C93 C94 O95 -2.5(4) . . . . ?
O96 C94 O95 Fe3 174.9(2) . . . . ?
C93 C94 O95 Fe3 -5.4(3) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
_vrf_PLAT417_structure3          
;
PROBLEM: Short Inter D-H..H-D H7B ..H8A 2.07 Ang.
RESPONSE: This is an effect of structure refinement and H atoms were 
clearly found from electron density synthesis. This separation is bigger 
than 1.8A and it results from formed H-bond O8-H8A...O7[x,3/2-y,1/2+z]. 
Moreover, H8a, H8b, H7a and H7b atoms are validated by being involved 
in H-bond network.
;
_vrf_PLAT420_structure3          
;
PROBLEM: D-H Without Acceptor O10 --H10B Please Check
RESPONSE: This is an effect of structure refinement and we did not 
impose of any interactions a priori.
;
_vrf_PLAT910_structure3          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: For data collected at synchrotron beamline with single axis 
rotation only it is conceivable that beamstop could affect small region 
resulting in missing of few reflections.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_structure2a
_database_code_depnum_ccdc_archive 'CCDC 1842713'
loop_
_audit_author_name
_audit_author_address
'Tadeusz M. Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Fe 2+)2, (N2 C10 H8)6, (Fe 3+), (C2 O4 2-)3, 10(H2O)'
_chemical_formula_sum            'C66 H68 Fe3 N13 O25'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1610.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 '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 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3670 1.1191 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.4119(4)
_cell_length_b                   13.8413(2)
_cell_length_c                   22.4102(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.0901(17)
_cell_angle_gamma                90
_cell_volume                     6924.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48689
_cell_measurement_theta_min      2.8570
_cell_measurement_theta_max      36.7440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             3332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.012
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.82657
_diffrn_source                   synchrotron
_diffrn_source_type              'BL14-2 beamline (BESSY II, Berlin)'
_diffrn_measurement_device_type  'BL14-2 beamline'
_diffrn_measurement_method       'spindle axis rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92549
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.857
_diffrn_reflns_theta_max         31.105
_diffrn_reflns_theta_full        29.732
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             12941
_reflns_number_gt                11986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xdsapp & CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  CIFTAB

_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)+(0.0837P)²+5.1881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12941
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_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 0.07750(2) 0.24037(2) 0.27244(2) 0.02391(10) Uani 1 1 d . . . . .
N1 N 0.02636(8) 0.31599(13) 0.32272(9) 0.0253(4) Uani 1 1 d . . . . .
N11 N 0.15078(8) 0.30195(14) 0.30988(10) 0.0285(4) Uani 1 1 d . . . . .
N21 N 0.12493(8) 0.15329(14) 0.22532(10) 0.0292(4) Uani 1 1 d . . . . .
N30 N 0.08406(8) 0.13018(14) 0.32837(10) 0.0290(4) Uani 1 1 d . . . . .
N20 N 0.08251(9) 0.34866(15) 0.21535(10) 0.0322(5) Uani 1 1 d . . . . .
C25 C 0.14315(9) 0.07009(17) 0.25383(13) 0.0320(5) Uani 1 1 d . . . . .
N10 N -0.00110(8) 0.19685(14) 0.23570(9) 0.0263(4) Uani 1 1 d . . . . .
C6 C -0.04908(10) 0.23953(15) 0.25809(11) 0.0250(5) Uani 1 1 d . . . . .
C5 C -0.03359(9) 0.30548(15) 0.30822(11) 0.0246(5) Uani 1 1 d . . . . .
C23 C 0.19698(10) 0.0207(2) 0.17149(15) 0.0425(7) Uani 1 1 d . . . . .
H23 H 0.2221 -0.0238 0.1534 0.051 Uiso 1 1 calc R U . . .
C26 C 0.11997(10) 0.05711(17) 0.31255(13) 0.0325(5) Uani 1 1 d . . . . .
C4 C -0.07571(10) 0.35183(17) 0.33998(11) 0.0278(5) Uani 1 1 d . . . . .
H4 H -0.1173 0.3437 0.3286 0.033 Uiso 1 1 calc R U . . .
C7 C -0.10744(10) 0.22098(17) 0.23502(11) 0.0281(5) Uani 1 1 d . . . . .
H7 H -0.1401 0.2521 0.2513 0.034 Uiso 1 1 calc R U . . .
C24 C 0.17978(10) 0.00345(19) 0.22823(14) 0.0378(6) Uani 1 1 d . . . . .
H24 H 0.1928 -0.0532 0.2495 0.045 Uiso 1 1 calc R U . . .
C2 C 0.00408(11) 0.41921(17) 0.40431(12) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.0183 0.4574 0.4378 0.037 Uiso 1 1 calc R U . . .
C10 C -0.01180(10) 0.13350(18) 0.19067(12) 0.0325(5) Uani 1 1 d . . . . .
H10 H 0.0213 0.1020 0.1754 0.039 Uiso 1 1 calc R U . . .
C22 C 0.17712(11) 0.1033(2) 0.14149(14) 0.0408(6) Uani 1 1 d . . . . .
H22 H 0.1874 0.1154 0.1019 0.049 Uiso 1 1 calc R U . . .
C1 C 0.04387(10) 0.37148(17) 0.37024(11) 0.0290(5) Uani 1 1 d . . . . .
H1 H 0.0856 0.3785 0.3811 0.035 Uiso 1 1 calc R U . . .
C3 C -0.05693(10) 0.40986(17) 0.38827(12) 0.0306(5) Uani 1 1 d . . . . .
H3 H -0.0852 0.4427 0.4101 0.037 Uiso 1 1 calc R U . . .
C8 C -0.11753(10) 0.15622(17) 0.18774(11) 0.0297(5) Uani 1 1 d . . . . .
H8 H -0.1571 0.1428 0.1711 0.036 Uiso 1 1 calc R U . . .
C27 C 0.13343(11) -0.02158(19) 0.35034(15) 0.0433(7) Uani 1 1 d . . . . .
H27 H 0.1583 -0.0723 0.3383 0.052 Uiso 1 1 calc R U . . .
C15 C 0.16612(11) 0.38598(17) 0.28409(13) 0.0338(6) Uani 1 1 d . . . . .
C12 C 0.22850(11) 0.3300(2) 0.38907(15) 0.0443(7) Uani 1 1 d . . . . .
H12 H 0.2495 0.3091 0.4255 0.053 Uiso 1 1 calc R U . . .
C21 C 0.14189(11) 0.16851(19) 0.16997(13) 0.0351(6) Uani 1 1 d . . . . .
H21 H 0.1293 0.2261 0.1495 0.042 Uiso 1 1 calc R U . . .
C16 C 0.12941(11) 0.40976(17) 0.22889(13) 0.0347(6) Uani 1 1 d . . . . .
C14 C 0.21235(12) 0.4436(2) 0.30990(15) 0.0446(7) Uani 1 1 d . . . . .
H14 H 0.2227 0.5018 0.2909 0.054 Uiso 1 1 calc R U . . .
C29 C 0.07281(12) 0.0484(2) 0.42110(15) 0.0458(7) Uani 1 1 d . . . . .
H29 H 0.0557 0.0468 0.4584 0.055 Uiso 1 1 calc R U . . .
C30 C 0.06053(10) 0.12420(19) 0.38165(13) 0.0350(6) Uani 1 1 d . . . . .
H30 H 0.0345 0.1741 0.3925 0.042 Uiso 1 1 calc R U . . .
C11 C 0.18254(10) 0.27434(19) 0.36092(13) 0.0349(6) Uani 1 1 d . . . . .
H11 H 0.1732 0.2143 0.3784 0.042 Uiso 1 1 calc R U . . .
C9 C -0.06906(11) 0.11175(18) 0.16527(12) 0.0320(5) Uani 1 1 d . . . . .
H9 H -0.0748 0.0671 0.1331 0.038 Uiso 1 1 calc R U . . .
C17 C 0.14099(14) 0.4863(2) 0.19102(16) 0.0480(7) Uani 1 1 d . . . . .
H17 H 0.1732 0.5293 0.2017 0.058 Uiso 1 1 calc R U . . .
C20 C 0.04782(12) 0.3631(2) 0.16361(14) 0.0420(6) Uani 1 1 d . . . . .
H20 H 0.0147 0.3212 0.1542 0.050 Uiso 1 1 calc R U . . .
C18 C 0.10580(17) 0.4994(2) 0.13845(17) 0.0586(9) Uani 1 1 d . . . . .
H18 H 0.1136 0.5509 0.1122 0.070 Uiso 1 1 calc R U . . .
C19 C 0.05849(15) 0.4359(2) 0.12400(15) 0.0514(8) Uani 1 1 d . . . . .
H19 H 0.0340 0.4428 0.0874 0.062 Uiso 1 1 calc R U . . .
C28 C 0.11020(13) -0.0250(2) 0.40557(17) 0.0533(9) Uani 1 1 d . . . . .
H28 H 0.1198 -0.0771 0.4323 0.064 Uiso 1 1 calc R U . . .
C13 C 0.24298(12) 0.4160(2) 0.36302(15) 0.0490(8) Uani 1 1 d . . . . .
H13 H 0.2738 0.4558 0.3816 0.059 Uiso 1 1 calc R U . . .
Fe2 Fe 0.41190(2) 0.17467(2) 0.24663(2) 0.02662(10) Uani 1 1 d . . . . .
N31 N 0.48169(8) 0.11761(13) 0.29349(9) 0.0262(4) Uani 1 1 d . . . . .
N41 N 0.41778(8) 0.29565(14) 0.29308(10) 0.0279(4) Uani 1 1 d . . . . .
N40 N 0.47480(9) 0.21952(14) 0.19648(9) 0.0281(4) Uani 1 1 d . . . . .
N51 N 0.39701(9) 0.05241(16) 0.20233(12) 0.0399(5) Uani 1 1 d . . . . .
N50 N 0.34851(9) 0.24713(14) 0.19961(10) 0.0313(5) Uani 1 1 d . . . . .
C35 C 0.53556(9) 0.13893(16) 0.27333(11) 0.0252(5) Uani 1 1 d . . . . .
N60 N 0.35502(8) 0.11684(15) 0.29835(11) 0.0336(5) Uani 1 1 d . . . . .
C36 C 0.53157(10) 0.19449(16) 0.21725(11) 0.0261(5) Uani 1 1 d . . . . .
C60 C 0.33382(11) 0.1563(2) 0.34690(14) 0.0401(6) Uani 1 1 d . . . . .
H60 H 0.3425 0.2221 0.3559 0.048 Uiso 1 1 calc R U . . .
C34 C 0.58935(10) 0.11165(18) 0.30455(11) 0.0298(5) Uani 1 1 d . . . . .
H34 H 0.6264 0.1276 0.2894 0.036 Uiso 1 1 calc R U . . .
C38 C 0.57252(12) 0.27070(19) 0.13384(12) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.6056 0.2876 0.1123 0.043 Uiso 1 1 calc R U . . .
C46 C 0.34038(10) 0.33896(17) 0.21903(12) 0.0309(5) Uani 1 1 d . . . . .
C31 C 0.48183(10) 0.06796(18) 0.34534(12) 0.0316(5) Uani 1 1 d . . . . .
H31 H 0.4445 0.0519 0.3597 0.038 Uiso 1 1 calc R U . . .
C55 C 0.36245(11) -0.01167(19) 0.22959(16) 0.0466(8) Uani 1 1 d . . . . .
C37 C 0.58081(11) 0.21886(19) 0.18657(12) 0.0329(5) Uani 1 1 d . . . . .
H37 H 0.6200 0.1999 0.2018 0.039 Uiso 1 1 calc R U . . .
C41 C 0.45361(11) 0.31370(18) 0.34347(12) 0.0334(5) Uani 1 1 d . . . . .
H41 H 0.4821 0.2662 0.3574 0.040 Uiso 1 1 calc R U . . .
C45 C 0.37839(10) 0.36571(17) 0.27330(12) 0.0316(5) Uani 1 1 d . . . . .
C32 C 0.53367(11) 0.03947(18) 0.37841(12) 0.0334(5) Uani 1 1 d . . . . .
H32 H 0.5318 0.0053 0.4150 0.040 Uiso 1 1 calc R U . . .
C40 C 0.46763(12) 0.2710(2) 0.14490(12) 0.0364(6) Uani 1 1 d . . . . .
H40 H 0.4283 0.2898 0.1300 0.044 Uiso 1 1 calc R U . . .
C42 C 0.45057(12) 0.3985(2) 0.37564(14) 0.0402(6) Uani 1 1 d . . . . .
H42 H 0.4760 0.4081 0.4114 0.048 Uiso 1 1 calc R U . . .
C33 C 0.58849(10) 0.06121(18) 0.35771(11) 0.0316(5) Uani 1 1 d . . . . .
H33 H 0.6248 0.0419 0.3796 0.038 Uiso 1 1 calc R U . . .
C56 C 0.34062(10) 0.02310(19) 0.28464(15) 0.0434(7) Uani 1 1 d . . . . .
C59 C 0.29949(11) 0.1042(2) 0.38473(16) 0.0487(8) Uani 1 1 d . . . . .
H59 H 0.2846 0.1339 0.4186 0.058 Uiso 1 1 calc R U . . .
C47 C 0.30068(11) 0.40236(19) 0.18849(14) 0.0386(6) Uani 1 1 d . . . . .
H47 H 0.2957 0.4661 0.2031 0.046 Uiso 1 1 calc R U . . .
C39 C 0.51510(13) 0.2974(2) 0.11319(13) 0.0384(6) Uani 1 1 d . . . . .
H39 H 0.5083 0.3338 0.0773 0.046 Uiso 1 1 calc R U . . .
C43 C 0.41055(13) 0.4690(2) 0.35547(15) 0.0447(7) Uani 1 1 d . . . . .
H43 H 0.4080 0.5277 0.3770 0.054 Uiso 1 1 calc R U . . .
C44 C 0.37418(11) 0.45319(18) 0.30366(14) 0.0383(6) Uani 1 1 d . . . . .
H44 H 0.3465 0.5013 0.2887 0.046 Uiso 1 1 calc R U . . .
C58 C 0.28771(12) 0.0075(3) 0.37138(19) 0.0601(11) Uani 1 1 d . . . . .
H58 H 0.2656 -0.0305 0.3970 0.072 Uiso 1 1 calc R U . . .
C50 C 0.31577(11) 0.2176(2) 0.14981(14) 0.0394(6) Uani 1 1 d . . . . .
H50 H 0.3199 0.1529 0.1368 0.047 Uiso 1 1 calc R U . . .
C48 C 0.26848(12) 0.3717(2) 0.13666(15) 0.0455(7) Uani 1 1 d . . . . .
H48 H 0.2413 0.4142 0.1148 0.055 Uiso 1 1 calc R U . . .
C53 C 0.36788(16) -0.1242(3) 0.1488(2) 0.0803(15) Uani 1 1 d . . . . .
H53 H 0.3578 -0.1845 0.1304 0.096 Uiso 1 1 calc R U . . .
C49 C 0.27631(12) 0.2780(2) 0.11683(15) 0.0441(7) Uani 1 1 d . . . . .
H49 H 0.2548 0.2556 0.0810 0.053 Uiso 1 1 calc R U . . .
C51 C 0.41646(13) 0.0286(2) 0.14921(16) 0.0514(8) Uani 1 1 d . . . . .
H51 H 0.4409 0.0732 0.1303 0.062 Uiso 1 1 calc R U . . .
C57 C 0.30792(13) -0.0323(2) 0.32151(18) 0.0524(9) Uani 1 1 d . . . . .
H57 H 0.2996 -0.0981 0.3120 0.063 Uiso 1 1 calc R U . . .
C54 C 0.34805(14) -0.1019(2) 0.2039(2) 0.0684(12) Uani 1 1 d . . . . .
H54 H 0.3250 -0.1471 0.2240 0.082 Uiso 1 1 calc R U . . .
C52 C 0.40218(15) -0.0588(3) 0.1208(2) 0.0698(12) Uani 1 1 d . . . . .
H52 H 0.4158 -0.0729 0.0828 0.084 Uiso 1 1 calc R U . . .
Fe3 Fe 0.18788(2) 0.76492(3) 0.00850(2) 0.02971(10) Uani 1 1 d . . . . .
O82 O 0.22244(7) 0.77675(13) 0.18650(8) 0.0317(4) Uani 1 1 d . . . . .
O71 O 0.11808(8) 0.67757(13) 0.02095(9) 0.0373(4) Uani 1 1 d . . . . .
O91 O 0.20076(8) 0.70469(13) -0.07060(8) 0.0347(4) Uani 1 1 d . . . . .
O81 O 0.19436(7) 0.81907(12) 0.09219(8) 0.0307(4) Uani 1 1 d . . . . .
O83 O 0.24367(8) 0.66547(13) 0.04998(9) 0.0369(4) Uani 1 1 d . . . . .
O92 O 0.24855(9) 0.72676(13) -0.15244(9) 0.0396(4) Uani 1 1 d . . . . .
O93 O 0.25215(8) 0.85342(13) -0.01693(9) 0.0354(4) Uani 1 1 d . . . . .
O73 O 0.12031(8) 0.85256(13) -0.02035(8) 0.0344(4) Uani 1 1 d . . . . .
O84 O 0.27117(9) 0.61089(14) 0.14161(9) 0.0423(4) Uani 1 1 d . . . . .
O72 O 0.01836(9) 0.66846(16) 0.00384(11) 0.0520(5) Uani 1 1 d . . . . .
O74 O 0.02081(9) 0.85786(17) -0.03841(10) 0.0477(5) Uani 1 1 d . . . . .
C83 C 0.24787(10) 0.67036(17) 0.10721(12) 0.0293(5) Uani 1 1 d . . . . .
C82 C 0.21941(10) 0.76301(17) 0.13237(11) 0.0271(5) Uani 1 1 d . . . . .
O94 O 0.31158(9) 0.87591(15) -0.09090(10) 0.0459(5) Uani 1 1 d . . . . .
C93 C 0.27144(11) 0.83369(18) -0.06813(13) 0.0344(5) Uani 1 1 d . . . . .
C92 C 0.23869(12) 0.74731(17) -0.10088(12) 0.0326(5) Uani 1 1 d . . . . .
C73 C 0.06672(12) 0.8164(2) -0.02135(12) 0.0361(6) Uani 1 1 d . . . . .
C72 C 0.06578(12) 0.7112(2) 0.00332(13) 0.0371(6) Uani 1 1 d . . . . .
N75 N 0.40882(12) 0.0941(2) 0.48874(13) 0.0549(7) Uani 1 1 d . . . . .
O76 O 0.42126(11) 0.01386(17) 0.46962(11) 0.0559(6) Uani 1 1 d . . . . .
O77 O 0.43421(14) 0.1690(2) 0.47013(15) 0.0831(9) Uani 1 1 d . . . . .
O78 O 0.37078(12) 0.1047(2) 0.52618(13) 0.0707(7) Uani 1 1 d . . . . .
O85 O 0.28086(8) 0.86653(13) -0.23251(9) 0.0332(4) Uani 1 1 d . . . . .
H85A H 0.2762(16) 0.830(3) -0.2072(18) 0.050 Uiso 1 1 d . U . . .
H85B H 0.2660(16) 0.843(3) -0.2646(18) 0.050 Uiso 1 1 d . U . . .
O86 O 0.26354(10) 1.04844(16) 0.03007(11) 0.0453(5) Uani 1 1 d D . . . .
H86A H 0.2661(18) 0.994(2) 0.0182(18) 0.068 Uiso 1 1 d D U . . .
H86B H 0.2912(19) 1.079(3) 0.0171(19) 0.068 Uiso 1 1 d . U . . .
O87 O 0.14109(10) 1.05452(17) -0.01905(11) 0.0487(5) Uani 1 1 d . . . . .
H87A H 0.128(2) 1.001(4) -0.019(2) 0.073 Uiso 1 1 d . U . . .
H87B H 0.176(2) 1.065(3) -0.010(2) 0.073 Uiso 1 1 d . U . . .
O88 O -0.09967(12) 0.7691(2) -0.02507(16) 0.0728(8) Uani 1 1 d . . . . .
H88A H -0.103(2) 0.841(4) -0.007(3) 0.109 Uiso 1 1 d . U . . .
H88B H -0.061(3) 0.775(4) -0.031(3) 0.109 Uiso 1 1 d . U . . .
O89 O 0.35468(11) -0.1524(2) 0.49089(11) 0.0565(6) Uani 1 1 d . . . . .
H89A H 0.366(2) -0.098(4) 0.488(2) 0.085 Uiso 1 1 d . U . . .
H89B H 0.316(2) -0.156(3) 0.510(2) 0.085 Uiso 1 1 d . U . . .
O90 O 0.54578(15) 0.2576(2) 0.46297(15) 0.0671(9) Uani 0.85 1 d D . P A 1
H90A H 0.516(2) 0.224(4) 0.460(3) 0.101 Uiso 0.85 1 d D U P B 1
H90B H 0.575(2) 0.227(4) 0.460(3) 0.101 Uiso 0.85 1 d D U P C 1
O96 O 0.19762(16) 0.1902(4) 0.48806(17) 0.0622(9) Uani 0.7 1 d . . P D 1
O99 O 0.5731(3) 0.0915(4) 0.0220(2) 0.0970(18) Uani 0.65 1 d . . P E 1
O100 O 0.1950(4) 0.3718(7) -0.0093(4) 0.058(2) Uani 0.3 1 d . . P F 2
O101 O 0.5968(11) 0.1711(14) 0.0030(8) 0.077(6) Uani 0.15 1 d . . P G 2
O95 O 0.25214(17) 0.4803(3) 0.00744(17) 0.0722(9) Uani 0.8 1 d D . P . .
H95A H 0.2118(17) 0.486(5) 0.021(3) 0.108 Uiso 0.8 1 d D U P . .
O97 O 0.3621(2) 0.3323(3) 0.5100(2) 0.0998(14) Uani 0.8 1 d . U P . .
O98 O 0.4802(3) 0.0829(3) 0.03152(18) 0.0935(15) Uani 0.75 1 d D U P . .
H98A H 0.4439(15) 0.084(7) 0.034(5) 0.140 Uiso 0.75 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N30 1.971(2) . ?
Fe1 N11 1.9706(19) . ?
Fe1 N10 1.9715(19) . ?
Fe1 N21 1.974(2) . ?
Fe1 N1 1.9769(19) . ?
Fe1 N20 1.980(2) . ?
N1 C1 1.343(3) . ?
N1 C5 1.362(3) . ?
N11 C11 1.348(3) . ?
N11 C15 1.357(3) . ?
N21 C21 1.346(4) . ?
N21 C25 1.362(3) . ?
N30 C30 1.350(3) . ?
N30 C26 1.359(3) . ?
N20 C20 1.352(4) . ?
N20 C16 1.362(3) . ?
C25 C24 1.392(3) . ?
C25 C26 1.468(4) . ?
N10 C10 1.342(3) . ?
N10 C6 1.361(3) . ?
C6 C7 1.387(3) . ?
C6 C5 1.465(3) . ?
C5 C4 1.389(3) . ?
C23 C22 1.380(5) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C26 C27 1.396(4) . ?
C4 C3 1.383(4) . ?
C4 H4 0.9500 . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C24 H24 0.9500 . ?
C2 C3 1.389(3) . ?
C2 C1 1.391(3) . ?
C2 H2 0.9500 . ?
C10 C9 1.390(3) . ?
C10 H10 0.9500 . ?
C22 C21 1.391(4) . ?
C22 H22 0.9500 . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C15 C14 1.392(4) . ?
C15 C16 1.461(4) . ?
C12 C13 1.378(5) . ?
C12 C11 1.392(4) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C16 C17 1.396(4) . ?
C14 C13 1.374(5) . ?
C14 H14 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C28 1.381(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C17 C18 1.370(5) . ?
C17 H17 0.9500 . ?
C20 C19 1.379(4) . ?
C20 H20 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
Fe2 N60 1.968(2) . ?
Fe2 N50 1.967(2) . ?
Fe2 N31 1.9702(19) . ?
Fe2 N41 1.970(2) . ?
Fe2 N51 1.975(2) . ?
Fe2 N40 1.979(2) . ?
N31 C31 1.350(3) . ?
N31 C35 1.358(3) . ?
N41 C41 1.350(3) . ?
N41 C45 1.359(3) . ?
N40 C40 1.356(3) . ?
N40 C36 1.360(3) . ?
N51 C51 1.344(4) . ?
N51 C55 1.358(4) . ?
N50 C50 1.343(4) . ?
N50 C46 1.361(3) . ?
C35 C34 1.391(3) . ?
C35 C36 1.469(3) . ?
N60 C60 1.341(4) . ?
N60 C56 1.365(3) . ?
C36 C37 1.393(3) . ?
C60 C59 1.395(4) . ?
C60 H60 0.9500 . ?
C34 C33 1.382(4) . ?
C34 H34 0.9500 . ?
C38 C39 1.379(4) . ?
C38 C37 1.381(4) . ?
C38 H38 0.9500 . ?
C46 C47 1.386(3) . ?
C46 C45 1.469(4) . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C55 C54 1.401(4) . ?
C55 C56 1.449(5) . ?
C37 H37 0.9500 . ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C45 C44 1.396(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C40 C39 1.380(4) . ?
C40 H40 0.9500 . ?
C42 C43 1.374(4) . ?
C42 H42 0.9500 . ?
C33 H33 0.9500 . ?
C56 C57 1.384(4) . ?
C59 C58 1.391(5) . ?
C59 H59 0.9500 . ?
C47 C48 1.379(4) . ?
C47 H47 0.9500 . ?
C39 H39 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C58 C57 1.359(6) . ?
C58 H58 0.9500 . ?
C50 C49 1.382(4) . ?
C50 H50 0.9500 . ?
C48 C49 1.387(5) . ?
C48 H48 0.9500 . ?
C53 C52 1.375(7) . ?
C53 C54 1.383(7) . ?
C53 H53 0.9500 . ?
C49 H49 0.9500 . ?
C51 C52 1.391(4) . ?
C51 H51 0.9500 . ?
C57 H57 0.9500 . ?
C54 H54 0.9500 . ?
C52 H52 0.9500 . ?
Fe3 O91 2.0028(18) . ?
Fe3 O73 2.0022(17) . ?
Fe3 O81 2.0129(18) . ?
Fe3 O93 2.0114(18) . ?
Fe3 O71 2.0160(18) . ?
Fe3 O83 2.0289(18) . ?
O82 C82 1.224(3) . ?
O71 C72 1.290(3) . ?
O91 C92 1.278(3) . ?
O81 C82 1.280(3) . ?
O83 C83 1.279(3) . ?
O92 C92 1.229(3) . ?
O93 C93 1.291(3) . ?
O73 C73 1.300(3) . ?
O84 C83 1.214(3) . ?
O72 C72 1.217(3) . ?
O74 C73 1.210(3) . ?
C83 C82 1.560(3) . ?
O94 C93 1.222(3) . ?
C93 C92 1.553(4) . ?
C73 C72 1.558(4) . ?
N75 O76 1.231(4) . ?
N75 O78 1.257(4) . ?
N75 O77 1.271(4) . ?
O85 H85A 0.78(4) . ?
O85 H85B 0.83(4) . ?
O86 H86A 0.80(3) . ?
O86 H86B 0.82(4) . ?
O87 H87A 0.80(5) . ?
O87 H87B 0.80(5) . ?
O88 H88A 1.08(6) . ?
O88 H88B 0.90(6) . ?
O89 H89A 0.79(5) . ?
O89 H89B 1.00(5) . ?
O90 H90A 0.81(3) . ?
O90 H90B 0.80(3) . ?
O95 H95A 0.98(3) . ?
O98 H98A 0.82(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N30 Fe1 N11 92.96(8) . . ?
N30 Fe1 N10 92.44(8) . . ?
N11 Fe1 N10 171.91(8) . . ?
N30 Fe1 N21 81.63(9) . . ?
N11 Fe1 N21 91.37(8) . . ?
N10 Fe1 N21 95.37(8) . . ?
N30 Fe1 N1 93.53(8) . . ?
N11 Fe1 N1 91.82(8) . . ?
N10 Fe1 N1 81.84(8) . . ?
N21 Fe1 N1 174.33(8) . . ?
N30 Fe1 N20 172.34(8) . . ?
N11 Fe1 N20 81.65(9) . . ?
N10 Fe1 N20 93.51(9) . . ?
N21 Fe1 N20 93.01(9) . . ?
N1 Fe1 N20 92.09(8) . . ?
C1 N1 C5 117.59(19) . . ?
C1 N1 Fe1 127.68(15) . . ?
C5 N1 Fe1 114.65(16) . . ?
C11 N11 C15 118.0(2) . . ?
C11 N11 Fe1 126.59(17) . . ?
C15 N11 Fe1 115.01(18) . . ?
C21 N21 C25 117.9(2) . . ?
C21 N21 Fe1 127.37(17) . . ?
C25 N21 Fe1 114.75(17) . . ?
C30 N30 C26 118.2(2) . . ?
C30 N30 Fe1 126.64(16) . . ?
C26 N30 Fe1 114.99(17) . . ?
C20 N20 C16 118.2(2) . . ?
C20 N20 Fe1 127.17(19) . . ?
C16 N20 Fe1 114.39(18) . . ?
N21 C25 C24 122.0(3) . . ?
N21 C25 C26 114.1(2) . . ?
C24 C25 C26 123.8(2) . . ?
C10 N10 C6 117.8(2) . . ?
C10 N10 Fe1 127.38(15) . . ?
C6 N10 Fe1 114.79(16) . . ?
N10 C6 C7 122.1(2) . . ?
N10 C6 C5 114.32(19) . . ?
C7 C6 C5 123.5(2) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 114.28(19) . . ?
C4 C5 C6 123.7(2) . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N30 C26 C27 121.6(3) . . ?
N30 C26 C25 114.1(2) . . ?
C27 C26 C25 124.4(2) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
N10 C10 C9 123.1(2) . . ?
N10 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N11 C15 C14 121.4(3) . . ?
N11 C15 C16 114.1(2) . . ?
C14 C15 C16 124.4(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N21 C21 C22 122.7(3) . . ?
N21 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
N20 C16 C17 121.1(3) . . ?
N20 C16 C15 114.5(2) . . ?
C17 C16 C15 124.4(3) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N30 C30 C29 122.7(2) . . ?
N30 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N11 C11 C12 122.8(3) . . ?
N11 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N20 C20 C19 122.7(3) . . ?
N20 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N60 Fe2 N50 92.75(8) . . ?
N60 Fe2 N31 92.76(8) . . ?
N50 Fe2 N31 172.51(8) . . ?
N60 Fe2 N41 92.92(9) . . ?
N50 Fe2 N41 82.01(9) . . ?
N31 Fe2 N41 92.66(8) . . ?
N60 Fe2 N51 81.84(10) . . ?
N50 Fe2 N51 94.92(9) . . ?
N31 Fe2 N51 90.87(8) . . ?
N41 Fe2 N51 173.83(9) . . ?
N60 Fe2 N40 173.46(8) . . ?
N50 Fe2 N40 93.03(8) . . ?
N31 Fe2 N40 81.75(8) . . ?
N41 Fe2 N40 90.91(8) . . ?
N51 Fe2 N40 94.61(10) . . ?
C31 N31 C35 117.57(19) . . ?
C31 N31 Fe2 127.15(15) . . ?
C35 N31 Fe2 115.00(16) . . ?
C41 N41 C45 117.5(2) . . ?
C41 N41 Fe2 127.34(16) . . ?
C45 N41 Fe2 115.03(17) . . ?
C40 N40 C36 117.5(2) . . ?
C40 N40 Fe2 127.79(16) . . ?
C36 N40 Fe2 114.68(16) . . ?
C51 N51 C55 118.7(3) . . ?
C51 N51 Fe2 127.0(2) . . ?
C55 N51 Fe2 114.3(2) . . ?
C50 N50 C46 118.1(2) . . ?
C50 N50 Fe2 127.26(18) . . ?
C46 N50 Fe2 114.56(17) . . ?
N31 C35 C34 122.0(2) . . ?
N31 C35 C36 114.19(19) . . ?
C34 C35 C36 123.8(2) . . ?
C60 N60 C56 118.4(2) . . ?
C60 N60 Fe2 127.37(18) . . ?
C56 N60 Fe2 114.0(2) . . ?
N40 C36 C37 121.8(2) . . ?
N40 C36 C35 114.2(2) . . ?
C37 C36 C35 124.0(2) . . ?
N60 C60 C59 122.5(3) . . ?
N60 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C39 C38 C37 118.5(2) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
N50 C46 C47 122.1(3) . . ?
N50 C46 C45 114.6(2) . . ?
C47 C46 C45 123.3(2) . . ?
N31 C31 C32 123.1(2) . . ?
N31 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
N51 C55 C54 121.1(4) . . ?
N51 C55 C56 114.5(2) . . ?
C54 C55 C56 124.3(3) . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
N41 C41 C42 122.7(2) . . ?
N41 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
N41 C45 C44 122.0(3) . . ?
N41 C45 C46 113.7(2) . . ?
C44 C45 C46 124.2(2) . . ?
C31 C32 C33 119.2(2) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N40 C40 C39 122.7(2) . . ?
N40 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C32 C33 C34 118.6(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
N60 C56 C57 121.3(3) . . ?
N60 C56 C55 114.6(3) . . ?
C57 C56 C55 124.1(3) . . ?
C58 C59 C60 118.1(3) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 H59 121.0 . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C42 C43 C44 119.1(3) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C57 C58 C59 119.7(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
N50 C50 C49 122.5(3) . . ?
N50 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C47 C48 C49 119.1(2) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C48 C49 C50 119.2(3) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
N51 C51 C52 122.6(4) . . ?
N51 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C53 C54 C55 119.0(4) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C53 C52 C51 118.6(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
O91 Fe3 O73 97.51(8) . . ?
O91 Fe3 O81 167.28(7) . . ?
O73 Fe3 O81 93.74(7) . . ?
O91 Fe3 O93 80.77(7) . . ?
O73 Fe3 O93 94.57(7) . . ?
O81 Fe3 O93 92.46(7) . . ?
O91 Fe3 O71 92.72(8) . . ?
O73 Fe3 O71 80.46(7) . . ?
O81 Fe3 O71 95.00(7) . . ?
O93 Fe3 O71 171.28(8) . . ?
O91 Fe3 O83 89.52(8) . . ?
O73 Fe3 O83 167.62(8) . . ?
O81 Fe3 O83 80.51(7) . . ?
O93 Fe3 O83 96.62(8) . . ?
O71 Fe3 O83 89.08(8) . . ?
C72 O71 Fe3 115.89(17) . . ?
C92 O91 Fe3 115.65(17) . . ?
C82 O81 Fe3 114.88(15) . . ?
C83 O83 Fe3 114.26(15) . . ?
C93 O93 Fe3 115.33(16) . . ?
C73 O73 Fe3 116.31(16) . . ?
O84 C83 O83 126.2(2) . . ?
O84 C83 C82 119.6(2) . . ?
O83 C83 C82 114.2(2) . . ?
O82 C82 O81 125.8(2) . . ?
O82 C82 C83 119.8(2) . . ?
O81 C82 C83 114.3(2) . . ?
O94 C93 O93 126.0(3) . . ?
O94 C93 C92 120.4(2) . . ?
O93 C93 C92 113.7(2) . . ?
O92 C92 O91 125.2(3) . . ?
O92 C92 C93 120.4(2) . . ?
O91 C92 C93 114.4(2) . . ?
O74 C73 O73 125.5(3) . . ?
O74 C73 C72 121.2(2) . . ?
O73 C73 C72 113.3(2) . . ?
O72 C72 O71 126.3(3) . . ?
O72 C72 C73 119.8(3) . . ?
O71 C72 C73 113.9(2) . . ?
O76 N75 O78 121.7(3) . . ?
O76 N75 O77 120.0(3) . . ?
O78 N75 O77 118.3(4) . . ?
H85A O85 H85B 108(4) . . ?
H86A O86 H86B 106(4) . . ?
H87A O87 H87B 122(5) . . ?
H88A O88 H88B 95(4) . . ?
H89A O89 H89B 112(4) . . ?
H90A O90 H90B 111(7) . . ?

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
C21 N21 C25 C24 2.1(3) . . . . ?
Fe1 N21 C25 C24 -176.30(18) . . . . ?
C21 N21 C25 C26 -176.9(2) . . . . ?
Fe1 N21 C25 C26 4.7(2) . . . . ?
C10 N10 C6 C7 -1.4(3) . . . . ?
Fe1 N10 C6 C7 176.45(17) . . . . ?
C10 N10 C6 C5 178.3(2) . . . . ?
Fe1 N10 C6 C5 -3.8(2) . . . . ?
C1 N1 C5 C4 1.6(3) . . . . ?
Fe1 N1 C5 C4 178.51(17) . . . . ?
C1 N1 C5 C6 -176.65(19) . . . . ?
Fe1 N1 C5 C6 0.3(2) . . . . ?
N10 C6 C5 N1 2.3(3) . . . . ?
C7 C6 C5 N1 -178.0(2) . . . . ?
N10 C6 C5 C4 -175.9(2) . . . . ?
C7 C6 C5 C4 3.8(3) . . . . ?
C30 N30 C26 C27 -1.1(3) . . . . ?
Fe1 N30 C26 C27 173.99(19) . . . . ?
C30 N30 C26 C25 179.8(2) . . . . ?
Fe1 N30 C26 C25 -5.1(3) . . . . ?
N21 C25 C26 N30 0.3(3) . . . . ?
C24 C25 C26 N30 -178.8(2) . . . . ?
N21 C25 C26 C27 -178.8(2) . . . . ?
C24 C25 C26 C27 2.2(4) . . . . ?
N1 C5 C4 C3 -0.7(3) . . . . ?
C6 C5 C4 C3 177.4(2) . . . . ?
N10 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -179.2(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
N21 C25 C24 C23 -1.8(3) . . . . ?
C26 C25 C24 C23 177.1(2) . . . . ?
C6 N10 C10 C9 1.6(4) . . . . ?
Fe1 N10 C10 C9 -175.92(19) . . . . ?
C24 C23 C22 C21 2.0(4) . . . . ?
C5 N1 C1 C2 -1.0(3) . . . . ?
Fe1 N1 C1 C2 -177.44(18) . . . . ?
C3 C2 C1 N1 -0.5(4) . . . . ?
C5 C4 C3 C2 -0.9(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
N30 C26 C27 C28 -0.7(4) . . . . ?
C25 C26 C27 C28 178.3(3) . . . . ?
C11 N11 C15 C14 -1.4(3) . . . . ?
Fe1 N11 C15 C14 172.03(18) . . . . ?
C11 N11 C15 C16 179.8(2) . . . . ?
Fe1 N11 C15 C16 -6.8(2) . . . . ?
C25 N21 C21 C22 -0.3(3) . . . . ?
Fe1 N21 C21 C22 177.85(18) . . . . ?
C23 C22 C21 N21 -1.7(4) . . . . ?
C20 N20 C16 C17 1.0(3) . . . . ?
Fe1 N20 C16 C17 176.22(19) . . . . ?
C20 N20 C16 C15 -177.2(2) . . . . ?
Fe1 N20 C16 C15 -2.0(3) . . . . ?
N11 C15 C16 N20 5.8(3) . . . . ?
C14 C15 C16 N20 -173.0(2) . . . . ?
N11 C15 C16 C17 -172.4(2) . . . . ?
C14 C15 C16 C17 8.8(4) . . . . ?
N11 C15 C14 C13 -0.8(4) . . . . ?
C16 C15 C14 C13 178.0(2) . . . . ?
C26 N30 C30 C29 1.8(4) . . . . ?
Fe1 N30 C30 C29 -172.7(2) . . . . ?
C28 C29 C30 N30 -0.6(5) . . . . ?
C15 N11 C11 C12 2.5(3) . . . . ?
Fe1 N11 C11 C12 -170.09(19) . . . . ?
C13 C12 C11 N11 -1.4(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
N10 C10 C9 C8 -0.9(4) . . . . ?
N20 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C17 C18 176.3(3) . . . . ?
C16 N20 C20 C19 0.8(4) . . . . ?
Fe1 N20 C20 C19 -173.7(2) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
N20 C20 C19 C18 -2.0(4) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C26 C27 C28 C29 1.9(5) . . . . ?
C30 C29 C28 C27 -1.3(5) . . . . ?
C15 C14 C13 C12 1.9(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C31 N31 C35 C34 -0.3(3) . . . . ?
Fe2 N31 C35 C34 173.98(18) . . . . ?
C31 N31 C35 C36 -179.0(2) . . . . ?
Fe2 N31 C35 C36 -4.6(2) . . . . ?
C40 N40 C36 C37 -1.2(3) . . . . ?
Fe2 N40 C36 C37 178.73(18) . . . . ?
C40 N40 C36 C35 179.9(2) . . . . ?
Fe2 N40 C36 C35 -0.2(2) . . . . ?
N31 C35 C36 N40 3.2(3) . . . . ?
C34 C35 C36 N40 -175.4(2) . . . . ?
N31 C35 C36 C37 -175.7(2) . . . . ?
C34 C35 C36 C37 5.7(4) . . . . ?
C56 N60 C60 C59 2.2(4) . . . . ?
Fe2 N60 C60 C59 -171.68(19) . . . . ?
N31 C35 C34 C33 0.1(4) . . . . ?
C36 C35 C34 C33 178.6(2) . . . . ?
C50 N50 C46 C47 -1.3(4) . . . . ?
Fe2 N50 C46 C47 175.17(19) . . . . ?
C50 N50 C46 C45 -179.3(2) . . . . ?
Fe2 N50 C46 C45 -2.8(3) . . . . ?
C35 N31 C31 C32 0.7(4) . . . . ?
Fe2 N31 C31 C32 -172.8(2) . . . . ?
C51 N51 C55 C54 1.3(4) . . . . ?
Fe2 N51 C55 C54 -179.8(2) . . . . ?
C51 N51 C55 C56 -176.2(2) . . . . ?
Fe2 N51 C55 C56 2.7(3) . . . . ?
C39 C38 C37 C36 0.3(4) . . . . ?
N40 C36 C37 C38 0.7(4) . . . . ?
C35 C36 C37 C38 179.5(2) . . . . ?
C45 N41 C41 C42 1.5(4) . . . . ?
Fe2 N41 C41 C42 -174.19(19) . . . . ?
C41 N41 C45 C44 -0.5(3) . . . . ?
Fe2 N41 C45 C44 175.71(18) . . . . ?
C41 N41 C45 C46 -178.7(2) . . . . ?
Fe2 N41 C45 C46 -2.5(3) . . . . ?
N50 C46 C45 N41 3.5(3) . . . . ?
C47 C46 C45 N41 -174.5(2) . . . . ?
N50 C46 C45 C44 -174.7(2) . . . . ?
C47 C46 C45 C44 7.4(4) . . . . ?
N31 C31 C32 C33 -0.8(4) . . . . ?
C36 N40 C40 C39 0.7(4) . . . . ?
Fe2 N40 C40 C39 -179.2(2) . . . . ?
N41 C41 C42 C43 -1.4(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C35 C34 C33 C32 -0.1(4) . . . . ?
C60 N60 C56 C57 -3.7(3) . . . . ?
Fe2 N60 C56 C57 170.96(19) . . . . ?
C60 N60 C56 C55 176.5(2) . . . . ?
Fe2 N60 C56 C55 -8.8(3) . . . . ?
N51 C55 C56 N60 4.0(3) . . . . ?
C54 C55 C56 N60 -173.4(2) . . . . ?
N51 C55 C56 C57 -175.8(2) . . . . ?
C54 C55 C56 C57 6.8(4) . . . . ?
N60 C60 C59 C58 0.7(4) . . . . ?
N50 C46 C47 C48 -0.2(4) . . . . ?
C45 C46 C47 C48 177.6(2) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
N40 C40 C39 C38 0.3(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 0.7(4) . . . . ?
N41 C45 C44 C43 -0.6(4) . . . . ?
C46 C45 C44 C43 177.4(2) . . . . ?
C60 C59 C58 C57 -2.1(4) . . . . ?
C46 N50 C50 C49 2.5(4) . . . . ?
Fe2 N50 C50 C49 -173.4(2) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
N50 C50 C49 C48 -2.2(5) . . . . ?
C55 N51 C51 C52 0.6(4) . . . . ?
Fe2 N51 C51 C52 -178.3(2) . . . . ?
C59 C58 C57 C56 0.7(4) . . . . ?
N60 C56 C57 C58 2.3(4) . . . . ?
C55 C56 C57 C58 -177.9(2) . . . . ?
C52 C53 C54 C55 1.3(5) . . . . ?
N51 C55 C54 C53 -2.2(4) . . . . ?
C56 C55 C54 C53 175.1(3) . . . . ?
C54 C53 C52 C51 0.5(5) . . . . ?
N51 C51 C52 C53 -1.4(5) . . . . ?
Fe3 O83 C83 O84 168.6(2) . . . . ?
Fe3 O83 C83 C82 -11.2(3) . . . . ?
Fe3 O81 C82 O82 -171.93(18) . . . . ?
Fe3 O81 C82 C83 8.2(2) . . . . ?
O84 C83 C82 O82 2.4(3) . . . . ?
O83 C83 C82 O82 -177.8(2) . . . . ?
O84 C83 C82 O81 -177.7(2) . . . . ?
O83 C83 C82 O81 2.1(3) . . . . ?
Fe3 O93 C93 O94 -177.3(2) . . . . ?
Fe3 O93 C93 C92 2.4(3) . . . . ?
Fe3 O91 C92 O92 -172.9(2) . . . . ?
Fe3 O91 C92 C93 4.6(3) . . . . ?
O94 C93 C92 O92 -7.3(4) . . . . ?
O93 C93 C92 O92 172.9(2) . . . . ?
O94 C93 C92 O91 175.0(2) . . . . ?
O93 C93 C92 O91 -4.7(3) . . . . ?
Fe3 O73 C73 O74 -178.5(2) . . . . ?
Fe3 O73 C73 C72 2.6(3) . . . . ?
Fe3 O71 C72 O72 175.9(2) . . . . ?
Fe3 O71 C72 C73 -3.1(3) . . . . ?
O74 C73 C72 O72 2.3(4) . . . . ?
O73 C73 C72 O72 -178.7(3) . . . . ?
O74 C73 C72 O71 -178.6(3) . . . . ?
O73 C73 C72 O71 0.4(3) . . . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
# start Validation Reply Form
_vrf_PLAT029_structure2a         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.926
RESPONSE: Data collection was performed on synchrotron beamline 
     and spindle axis rotation was the only possibility. Hence,
     for monoclinic system data exposes slightly lower completeness.
;
_vrf_PLAT051_structure2a         
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 5.35 %
RESPONSE: It may result from not standard synchrotron radiation - 
for this wavelength atomic scattering factors were taken from WinGX 
(XDISP module).
;
_vrf_PLAT230_structure2a         
;
PROBLEM: Hirshfeld Test Diff for C57 --C58 . 10.0 s.u.
RESPONSE: Both displacement parameters are similar. The only difference 
is probably related to different vibrations along C57-C58 bond. It can 
be related neither to any badly assigned atom type (see the structure) 
nor to unresolved disorder (moreover, validation programs did not warn 
about such possibility).
;
_vrf_PLAT355_structure2a         
;
PROBLEM: Long O-H (X0.82,N0.98A) O88 - H88A . 1.08 Ang.
RESPONSE: This bond was refined without restraints (e.g. DFIX). 
Moreover, this atom is involved in strong H-bond with O87[x,1/2-y,-1/2+z].
 Such interaction could justify elongation of O-H bond.
;
_vrf_PLAT420_structure2a         
;
PROBLEM: D-H Without Acceptor O95 --H95A Please Check
RESPONSE: This is an effect of structure refinement and we did not 
impose of any interaction a priori.
;
_vrf_PLAT430_structure2a         
;
PROBLEM: Short Inter D...A Contact O94 ..O101 2.79 Ang.
RESPONSE: H-bonds are conceivable. However, in the final model 
there are missing both hydrogens of O101 water molecule. 
;
_vrf_PLAT910_structure2a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: For data collected at synchrotron beamline with single axis 
rotation only it is conceivable that beamstop could affect small region 
resulting in missing of few reflections.
;
# end Validation Reply Form
