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

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

data_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 1572921'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT430_p21c_a              
;

PROBLEM: Short Inter D...A Contact O37      ..O43       .       1.48 Ang.
RESPONSE: Disorder of solvents in the pore of VNU-20

;

_vrf_PLAT430_p21c_a_2            
;

PROBLEM: Short Inter D...A Contact O45      ..N2        .       2.18 Ang. 
RESPONSE: Disorder of solvents in the pore of VNU-20

;

_vrf_PLAT430_p21c_a_3            
;

Short Inter D...A Contact O45      ..O47       .       2.51 Ang.  
RESPONSE: Disorder of solvents in the pore of VNU-20

;

_vrf_PLAT430_p21c_a_4            
;

Short Inter D...A Contact N2       ..N38       .       2.01 Ang. 
RESPONSE: Disorder of solvents in the pore of VNU-20

;

#end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39.10 H24.50 Fe3 N2.10 O15.70'
_chemical_formula_weight         942.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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                   12.6797(3)
_cell_length_b                   13.5123(4)
_cell_length_c                   23.9480(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4103.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3535
_cell_measurement_theta_min      3.6922
_cell_measurement_theta_max      71.1807

_exptl_crystal_description       rhombic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    9.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            25524
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_av_R_equivalents  0.1849
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.486
_diffrn_reflns_theta_max         62.355
_diffrn_reflns_theta_full        62.355
_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             6499
_reflns_number_gt                4870
_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        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²+44.8446P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6499
_refine_ls_number_parameters     502
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.1027
_refine_ls_wR_factor_ref         0.2701
_refine_ls_wR_factor_gt          0.2430
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.77182(15) 0.89268(12) 0.28741(9) 0.0190(5) Uani 1 1 d . . . . .
C1 C 1.1377(12) 0.8957(10) 0.5415(6) 0.032(3) Uani 1 1 d . U . . .
H1 H 1.1934 0.8981 0.5150 0.038 Uiso 1 1 calc R U . . .
O1 O 0.9662(10) 0.8299(8) 0.3557(5) 0.058(3) Uani 1 1 d . U . . .
C58 C 1.511(5) 1.673(4) 0.025(2) 0.073(15) Uiso 0.4 1 d . . P . .
O50 O 1.384(3) 0.916(3) 0.0946(16) 0.102(11) Uiso 0.5 1 d . . P . .
C48 C 1.476(5) 1.427(5) 0.077(3) 0.101(19) Uiso 0.5 1 d . . P . .
O47 O 1.519(7) 1.431(5) 0.108(3) 0.12(2) Uiso 0.3 1 d . . P . .
N2 N 1.561(6) 1.364(6) 0.057(3) 0.09(2) Uiso 0.3 1 d . . P . .
O46 O 1.1822(8) 0.9452(6) 0.7135(5) 0.041(3) Uani 1 1 d . U . . .
C45 C 1.0178(15) 0.8726(11) 0.4646(7) 0.046(5) Uani 1 1 d . . . . .
H01C H 1.0757 0.8730 0.4395 0.055 Uiso 1 1 calc R U . . .
O45 O 1.510(7) 1.246(6) 0.113(3) 0.13(2) Uiso 0.3 1 d . . P . .
C44 C 0.9488(11) 0.8815(11) 0.5600(8) 0.039(4) Uani 1 1 d . . . . .
O43 O 1.588(7) 1.552(7) 0.097(4) 0.24(4) Uiso 0.4 1 d . . P . .
OA43 O 1.0348(12) 0.8605(10) 0.7279(5) 0.068(4) Uani 1 1 d . U . . .
Fe02 Fe 0.23213(15) 0.58930(12) 0.29448(9) 0.0179(5) Uani 1 1 d . U . . .
C2 C 1.1563(13) 0.9063(10) 0.5983(6) 0.034(3) Uani 1 1 d . U . . .
H01E H 1.2259 0.9186 0.6112 0.041 Uiso 1 1 calc R U . . .
Fe03 Fe 0.99975(15) 0.73787(13) 0.29146(7) 0.0164(4) Uani 1 1 d . . . . .
C3 C 1.0705(12) 0.8988(10) 0.6383(6) 0.027(3) Uani 1 1 d . U . . .
C4 C 1.0361(11) 0.8817(9) 0.5256(6) 0.026(3) Uani 1 1 d . . . . .
C5 C 0.9145(11) 0.8632(10) 0.4441(6) 0.025(3) Uiso 1 1 d . . . . .
C6 C 0.8874(13) 0.8555(11) 0.3856(7) 0.035(4) Uiso 1 1 d . . . . .
C7 C 0.7679(8) 0.4910(9) 0.2515(6) 0.020(2) Uani 1 1 d . U . . .
H7 H 0.8428 0.4916 0.2510 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7138(10) 0.4046(9) 0.2378(5) 0.019(3) Uani 1 1 d . U . . .
C9 C 0.7709(9) 0.3121(8) 0.2230(5) 0.014(2) Uiso 1 1 d . . . . .
C10 C 0.6016(11) 0.4067(11) 0.2327(6) 0.028(3) Uani 1 1 d . U . . .
H10 H 0.5648 0.3512 0.2181 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7703(9) 0.6695(8) 0.2782(6) 0.021(3) Uani 1 1 d . U . . .
C11 C 0.8416(13) 0.8774(11) 0.5400(7) 0.041(4) Uani 1 1 d . . . . .
H11 H 0.7829 0.8822 0.5645 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9411(12) 0.8782(11) 0.1409(6) 0.029(3) Uani 1 1 d . . . . .
C15 C 1.0735(11) 0.8727(10) -0.0587(6) 0.025(3) Uiso 1 1 d . . . . .
C14 C 0.9524(11) 0.8776(9) 0.0359(6) 0.023(3) Uani 1 1 d . U . . .
C16 C 1.0982(12) 0.9032(9) 0.6973(6) 0.028(3) Uani 1 1 d . U . . .
C17 C 0.9692(13) 0.8908(10) 0.6194(7) 0.037(4) Uani 1 1 d . U . . .
H01I H 0.9122 0.8913 0.6451 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0620(12) 0.8640(11) 0.0441(7) 0.035(4) Uiso 1 1 d . . . . .
C19 C 1.1227(14) 0.8626(10) -0.0114(7) 0.042(4) Uani 1 1 d . U . . .
H01M H 1.1971 0.8541 -0.0112 0.050 Uiso 1 1 calc R U . . .
C20 C 0.9627(14) 0.8800(11) -0.0604(9) 0.051(5) Uani 1 1 d . . . . .
H01G H 0.9289 0.8818 -0.0958 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9010(10) 0.8844(9) -0.0130(7) 0.033(4) Uani 1 1 d . . . . .
H01L H 0.8266 0.8919 -0.0149 0.040 Uiso 1 1 calc R U . . .
C22 C 1.1311(13) 0.8756(10) -0.1136(6) 0.033(3) Uani 1 1 d . U . . .
C23 C 1.1098(14) 0.8541(12) 0.0928(7) 0.048(4) Uani 1 1 d . . . . .
H23 H 1.1839 0.8443 0.0945 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8879(13) 0.8836(9) 0.0893(7) 0.040(4) Uani 1 1 d . . . . .
H01A H 0.8134 0.8909 0.0879 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0533(14) 0.8579(12) 0.1392(7) 0.048(5) Uani 1 1 d . . . . .
H25 H 1.0885 0.8466 0.1736 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8878(11) 0.8849(10) 0.1957(7) 0.032(4) Uani 1 1 d . . . . .
OA27 O 1.0876(7) 0.8720(6) -0.1601(4) 0.026(2) Uani 1 1 d . . . . .
C28 C 0.8299(15) 0.8662(11) 0.4848(6) 0.043(4) Uani 1 1 d . . . . .
H28 H 0.7599 0.8597 0.4710 0.051 Uiso 1 1 calc R U . . .
O29 O 0.7980(11) 0.8740(7) 0.3700(5) 0.062(4) Uani 1 1 d . . . . .
C30 C 0.7125(9) 0.5769(8) 0.2659(6) 0.020(3) Uani 1 1 d . U . . .
N1 N 1.509(2) 1.746(3) 0.1210(10) 0.144(10) Uani 1 1 d . . . . .
C29 C 1.5934(15) 1.777(2) 0.1547(12) 0.099(10) Uani 1 1 d . . . . .
HA29 H 1.6414 1.8183 0.1326 0.119 Uiso 1 1 calc R U . . .
HB29 H 1.6314 1.7190 0.1687 0.119 Uiso 1 1 calc R U . . .
HC29 H 1.5662 1.8156 0.1863 0.119 Uiso 1 1 calc R U . . .
C31 C 0.6019(9) 0.5770(9) 0.2637(6) 0.017(3) Uani 1 1 d . . . . .
H31 H 0.5639 0.6358 0.2719 0.020 Uiso 1 1 calc R U . . .
N3 N 1.414(3) 1.081(3) 0.0854(18) 0.086(12) Uiso 0.5 1 d . . P . .
O31 O 0.8662(8) 0.3194(7) 0.2188(4) 0.041(3) Uiso 1 1 d . . . . .
C32 C 0.4303(8) 0.4930(9) 0.2506(7) 0.022(3) Uani 1 1 d . U . . .
C33 C 0.5473(9) 0.4900(10) 0.2493(6) 0.021(3) Uiso 1 1 d . . . . .
O34 O 0.3825(6) 0.4322(6) 0.2177(4) 0.024(2) Uani 1 1 d . U . . .
C34 C 1.416(2) 1.703(2) 0.1535(14) 0.115(11) Uani 1 1 d . . . . .
H34A H 1.4209 1.6303 0.1535 0.172 Uiso 1 1 calc R U . . .
H34B H 1.3497 1.7229 0.1358 0.172 Uiso 1 1 calc R U . . .
H34C H 1.4176 1.7271 0.1920 0.172 Uiso 1 1 calc R U . . .
O35 O 0.3855(6) 0.5515(6) 0.2813(4) 0.0205(19) Uani 1 1 d . U . . .
C35 C 1.649(3) 1.330(3) 0.0871(15) 0.137(12) Uiso 1 1 d . . . . .
O36 O 0.7187(7) 0.2341(6) 0.2195(4) 0.0218(19) Uiso 1 1 d . . . . .
C36 C 1.604(6) 1.416(5) 0.095(3) 0.081(18) Uiso 0.4 1 d . . P . .
O38 O 0.8634(7) 0.6599(6) 0.2980(4) 0.027(2) Uiso 1 1 d . . . . .
N38 N 1.439(6) 1.713(6) 0.015(4) 0.11(3) Uiso 0.3 1 d . . P . .
C38 C 1.514(4) 1.060(3) 0.0790(19) 0.080(13) Uiso 0.5 1 d . . P . .
H38A H 1.5566 1.1068 0.1009 0.096 Uiso 0.5 1 calc R U P . .
H38B H 1.5329 1.0660 0.0394 0.096 Uiso 0.5 1 calc R U P . .
H38C H 1.5275 0.9926 0.0918 0.096 Uiso 0.5 1 calc R U P . .
C37 C 1.364(3) 1.171(2) 0.0926(13) 0.046(9) Uani 0.5 1 d . . P . .
H37A H 1.4121 1.2171 0.1119 0.055 Uiso 0.5 1 calc R U P . .
H37B H 1.3004 1.1622 0.1149 0.055 Uiso 0.5 1 calc R U P . .
H37C H 1.3455 1.1988 0.0561 0.055 Uiso 0.5 1 calc R U P . .
O37 O 1.483(8) 1.507(7) 0.087(4) 0.10(3) Uiso 0.2 1 d . . P . .
O39 O 0.7213(7) 0.7483(6) 0.2728(4) 0.028(2) Uiso 1 1 d . . . . .
C39 C 1.347(4) 1.001(3) 0.0957(17) 0.072(12) Uiso 0.5 1 d . . P . .
H39 H 1.2747 1.0113 0.1034 0.087 Uiso 0.5 1 calc R U P . .
O40 O 1.2289(8) 0.8921(7) -0.1128(4) 0.038(2) Uani 1 1 d . U . . .
C40 C 1.518(8) 1.786(6) 0.018(4) 0.09(3) Uiso 0.3 1 d . . P . .
O41 O 0.9219(8) 0.8461(8) 0.2384(5) 0.042(3) Uani 1 1 d . . . . .
O42 O 0.7981(8) 0.9259(7) 0.1957(4) 0.039(3) Uani 1 1 d . . . . .


_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
Fe01 O29 2.021(12) . ?
Fe01 O34 2.032(8) 2_655 ?
Fe01 O39 2.083(9) . ?
Fe01 O42 2.266(10) . ?
Fe01 O46 2.266(9) 3_776 ?
Fe01 O41 2.322(12) . ?
C1 C4 1.36(2) . ?
C1 C2 1.39(2) . ?
C1 H1 0.9500 . ?
O1 C6 1.278(19) . ?
O1 Fe03 2.022(11) . ?
C58 N38 1.09(8) . ?
C58 C40 1.54(10) . ?
O50 C39 1.24(5) . ?
C48 O47 0.92(9) . ?
C48 O37 1.10(10) . ?
C48 N2 1.47(9) . ?
C48 C36 1.69(9) . ?
O47 C36 1.15(9) . ?
O47 O37 1.23(10) . ?
O47 N2 1.63(10) . ?
N2 C36 1.29(9) . ?
N2 C35 1.41(8) . ?
O46 C16 1.268(17) . ?
O46 Fe02 2.092(11) 4_676 ?
O46 Fe01 2.266(9) 3_776 ?
C45 C5 1.40(2) . ?
C45 C4 1.49(2) . ?
C45 H01C 0.9500 . ?
C44 C4 1.38(2) . ?
C44 C11 1.44(2) . ?
C44 C17 1.45(2) . ?
O43 O37 1.49(12) . ?
O43 C36 1.85(11) . ?
OA43 C16 1.232(19) . ?
OA43 Fe03 2.069(11) 4_576 ?
Fe02 O35 2.036(8) . ?
Fe02 O36 2.081(8) 2_655 ?
Fe02 O46 2.092(11) 4_475 ?
Fe02 OA27 2.195(9) 4_476 ?
Fe02 O40 2.234(10) 4_476 ?
Fe02 O42 2.253(9) 2_645 ?
C2 C3 1.45(2) . ?
C2 H01E 0.9500 . ?
Fe03 O38 2.031(9) . ?
Fe03 O31 2.040(10) 2_755 ?
Fe03 OA43 2.069(11) 4_575 ?
Fe03 O41 2.174(11) . ?
Fe03 OA27 2.189(9) 4_576 ?
C3 C17 1.37(2) . ?
C3 C16 1.46(2) . ?
C5 C6 1.45(2) . ?
C5 C28 1.45(2) . ?
C6 O29 1.220(19) . ?
C7 C8 1.394(17) . ?
C7 C30 1.400(16) . ?
C7 H7 0.9500 . ?
C8 C10 1.428(19) . ?
C8 C9 1.488(16) . ?
C9 O31 1.217(15) . ?
C9 O36 1.247(14) . ?
C10 C33 1.378(19) . ?
C10 H10 0.9500 . ?
C12 O39 1.239(14) . ?
C12 O38 1.279(15) . ?
C12 C30 1.479(16) . ?
C11 C28 1.34(2) . ?
C11 H11 0.9500 . ?
C13 C24 1.41(2) . ?
C13 C25 1.45(2) . ?
C13 C26 1.48(2) . ?
C15 C19 1.30(2) . ?
C15 C20 1.41(2) . ?
C15 C22 1.50(2) . ?
C14 C21 1.35(2) . ?
C14 C18 1.42(2) . ?
C14 C24 1.52(2) . ?
C17 H01I 0.9500 . ?
C18 C23 1.32(2) . ?
C18 C19 1.54(2) . ?
C19 H01M 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H01G 0.9500 . ?
C21 H01L 0.9500 . ?
C22 OA27 1.244(17) . ?
C22 O40 1.260(19) . ?
C23 C25 1.32(2) . ?
C23 H23 0.9500 . ?
C24 H01A 0.9500 . ?
C25 H25 0.9500 . ?
C26 O41 1.227(18) . ?
C26 O42 1.265(17) . ?
OA27 Fe03 2.189(9) 4_575 ?
OA27 Fe02 2.195(9) 4_675 ?
C28 H28 0.9500 . ?
C30 C31 1.403(17) . ?
N1 C29 1.40(3) . ?
N1 C34 1.53(3) . ?
C29 HA29 0.9800 . ?
C29 HB29 0.9800 . ?
C29 HC29 0.9800 . ?
C31 C33 1.408(18) . ?
C31 H31 0.9500 . ?
N3 C38 1.31(6) . ?
N3 C37 1.38(5) . ?
N3 C39 1.40(5) . ?
O31 Fe03 2.040(10) 2_745 ?
C32 O35 1.219(16) . ?
C32 O34 1.290(17) . ?
C32 C33 1.485(15) . ?
O34 Fe01 2.032(8) 2_645 ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.31(7) . ?
O36 Fe02 2.081(8) 2_645 ?
N38 C40 1.40(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39 0.9500 . ?
O40 Fe02 2.234(10) 4_675 ?
O42 Fe02 2.253(9) 2_655 ?

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
O29 Fe01 O34 104.5(5) . 2_655 ?
O29 Fe01 O39 95.6(4) . . ?
O34 Fe01 O39 86.6(4) 2_655 . ?
O29 Fe01 O42 161.6(5) . . ?
O34 Fe01 O42 91.8(4) 2_655 . ?
O39 Fe01 O42 93.9(4) . . ?
O29 Fe01 O46 95.1(4) . 3_776 ?
O34 Fe01 O46 89.6(4) 2_655 3_776 ?
O39 Fe01 O46 169.3(4) . 3_776 ?
O42 Fe01 O46 76.2(4) . 3_776 ?
O29 Fe01 O41 109.0(5) . . ?
O34 Fe01 O41 146.1(4) 2_655 . ?
O39 Fe01 O41 85.0(4) . . ?
O42 Fe01 O41 56.2(4) . . ?
O46 Fe01 O41 92.6(4) 3_776 . ?
C4 C1 C2 116.8(14) . . ?
C4 C1 H1 121.6 . . ?
C2 C1 H1 121.6 . . ?
C6 O1 Fe03 139.3(11) . . ?
N38 C58 C40 62(6) . . ?
O47 C48 O37 74(8) . . ?
O47 C48 N2 83(8) . . ?
O37 C48 N2 125(8) . . ?
O47 C48 C36 40(6) . . ?
O37 C48 C36 88(7) . . ?
N2 C48 C36 47(4) . . ?
C48 O47 C36 110(9) . . ?
C48 O47 O37 60(7) . . ?
C36 O47 O37 113(9) . . ?
C48 O47 N2 63(7) . . ?
C36 O47 N2 52(5) . . ?
O37 O47 N2 106(8) . . ?
C36 N2 C35 58(4) . . ?
C36 N2 C48 76(6) . . ?
C35 N2 C48 127(6) . . ?
C36 N2 O47 44(4) . . ?
C35 N2 O47 93(6) . . ?
C48 N2 O47 34(4) . . ?
C16 O46 Fe02 116.0(10) . 4_676 ?
C16 O46 Fe01 130.2(8) . 3_776 ?
Fe02 O46 Fe01 98.4(4) 4_676 3_776 ?
C5 C45 C4 119.8(16) . . ?
C5 C45 H01C 120.1 . . ?
C4 C45 H01C 120.1 . . ?
C4 C44 C11 124.0(17) . . ?
C4 C44 C17 116.2(15) . . ?
C11 C44 C17 119.8(14) . . ?
O37 O43 C36 72(6) . . ?
C16 OA43 Fe03 151.6(13) . 4_576 ?
O35 Fe02 O36 85.7(3) . 2_655 ?
O35 Fe02 O46 95.2(4) . 4_475 ?
O36 Fe02 O46 98.7(4) 2_655 4_475 ?
O35 Fe02 OA27 159.2(4) . 4_476 ?
O36 Fe02 OA27 96.1(3) 2_655 4_476 ?
O46 Fe02 OA27 105.1(4) 4_475 4_476 ?
O35 Fe02 O40 101.5(4) . 4_476 ?
O36 Fe02 O40 93.4(3) 2_655 4_476 ?
O46 Fe02 O40 160.1(4) 4_475 4_476 ?
OA27 Fe02 O40 57.7(4) 4_476 4_476 ?
O35 Fe02 O42 86.1(4) . 2_645 ?
O36 Fe02 O42 171.6(3) 2_655 2_645 ?
O46 Fe02 O42 80.0(4) 4_475 2_645 ?
OA27 Fe02 O42 92.3(3) 4_476 2_645 ?
O40 Fe02 O42 90.2(4) 4_476 2_645 ?
C1 C2 C3 120.7(15) . . ?
C1 C2 H01E 119.6 . . ?
C3 C2 H01E 119.6 . . ?
O1 Fe03 O38 94.6(4) . . ?
O1 Fe03 O31 86.3(5) . 2_755 ?
O38 Fe03 O31 177.1(4) . 2_755 ?
O1 Fe03 OA43 177.9(5) . 4_575 ?
O38 Fe03 OA43 84.6(5) . 4_575 ?
O31 Fe03 OA43 94.6(5) 2_755 4_575 ?
O1 Fe03 O41 86.3(5) . . ?
O38 Fe03 O41 90.5(4) . . ?
O31 Fe03 O41 86.8(4) 2_755 . ?
OA43 Fe03 O41 95.8(5) 4_575 . ?
O1 Fe03 OA27 96.9(5) . 4_576 ?
O38 Fe03 OA27 92.3(3) . 4_576 ?
O31 Fe03 OA27 90.3(4) 2_755 4_576 ?
OA43 Fe03 OA27 81.1(5) 4_575 4_576 ?
O41 Fe03 OA27 175.6(4) . 4_576 ?
C17 C3 C2 119.5(14) . . ?
C17 C3 C16 123.4(15) . . ?
C2 C3 C16 117.1(13) . . ?
C1 C4 C44 126.5(16) . . ?
C1 C4 C45 115.9(14) . . ?
C44 C4 C45 117.4(15) . . ?
C45 C5 C6 124.5(14) . . ?
C45 C5 C28 117.0(14) . . ?
C6 C5 C28 118.5(14) . . ?
O29 C6 O1 127.6(16) . . ?
O29 C6 C5 120.2(15) . . ?
O1 C6 C5 112.2(14) . . ?
C8 C7 C30 120.4(9) . . ?
C8 C7 H7 119.8 . . ?
C30 C7 H7 119.8 . . ?
C7 C8 C10 119.6(11) . . ?
C7 C8 C9 121.4(11) . . ?
C10 C8 C9 118.8(12) . . ?
O31 C9 O36 126.2(11) . . ?
O31 C9 C8 115.8(11) . . ?
O36 C9 C8 117.9(11) . . ?
C33 C10 C8 119.3(12) . . ?
C33 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
O39 C12 O38 126.0(11) . . ?
O39 C12 C30 117.3(11) . . ?
O38 C12 C30 116.4(10) . . ?
C28 C11 C44 115.9(16) . . ?
C28 C11 H11 122.1 . . ?
C44 C11 H11 122.1 . . ?
C24 C13 C25 117.1(14) . . ?
C24 C13 C26 123.8(14) . . ?
C25 C13 C26 119.0(14) . . ?
C19 C15 C20 120.7(16) . . ?
C19 C15 C22 122.0(14) . . ?
C20 C15 C22 117.2(15) . . ?
C21 C14 C18 127.2(15) . . ?
C21 C14 C24 118.0(13) . . ?
C18 C14 C24 114.8(14) . . ?
OA43 C16 O46 125.1(15) . . ?
OA43 C16 C3 113.7(13) . . ?
O46 C16 C3 121.2(14) . . ?
C3 C17 C44 119.9(16) . . ?
C3 C17 H01I 120.0 . . ?
C44 C17 H01I 120.0 . . ?
C23 C18 C14 125.8(16) . . ?
C23 C18 C19 122.2(15) . . ?
C14 C18 C19 112.0(14) . . ?
C15 C19 C18 120.8(15) . . ?
C15 C19 H01M 119.6 . . ?
C18 C19 H01M 119.6 . . ?
C21 C20 C15 123.0(19) . . ?
C21 C20 H01G 118.5 . . ?
C15 C20 H01G 118.5 . . ?
C14 C21 C20 116.1(15) . . ?
C14 C21 H01L 122.0 . . ?
C20 C21 H01L 122.0 . . ?
OA27 C22 O40 117.1(15) . . ?
OA27 C22 C15 124.5(14) . . ?
O40 C22 C15 118.0(13) . . ?
C18 C23 C25 119.3(18) . . ?
C18 C23 H23 120.3 . . ?
C25 C23 H23 120.3 . . ?
C13 C24 C14 118.5(14) . . ?
C13 C24 H01A 120.8 . . ?
C14 C24 H01A 120.8 . . ?
C23 C25 C13 124.2(18) . . ?
C23 C25 H25 117.9 . . ?
C13 C25 H25 117.9 . . ?
O41 C26 O42 120.2(15) . . ?
O41 C26 C13 123.5(14) . . ?
O42 C26 C13 115.9(14) . . ?
C22 OA27 Fe03 136.6(9) . 4_575 ?
C22 OA27 Fe02 93.7(9) . 4_675 ?
Fe03 OA27 Fe02 108.9(4) 4_575 4_675 ?
C11 C28 C5 125.7(17) . . ?
C11 C28 H28 117.1 . . ?
C5 C28 H28 117.1 . . ?
C6 O29 Fe01 118.6(13) . . ?
C7 C30 C31 119.5(11) . . ?
C7 C30 C12 120.1(10) . . ?
C31 C30 C12 120.1(11) . . ?
C29 N1 C34 114(2) . . ?
N1 C29 HA29 109.5 . . ?
N1 C29 HB29 109.5 . . ?
HA29 C29 HB29 109.5 . . ?
N1 C29 HC29 109.5 . . ?
HA29 C29 HC29 109.5 . . ?
HB29 C29 HC29 109.5 . . ?
C30 C31 C33 120.0(11) . . ?
C30 C31 H31 120.0 . . ?
C33 C31 H31 120.0 . . ?
C38 N3 C37 130(4) . . ?
C38 N3 C39 116(4) . . ?
C37 N3 C39 113(4) . . ?
C9 O31 Fe03 142.5(9) . 2_745 ?
O35 C32 O34 124.2(9) . . ?
O35 C32 C33 119.8(13) . . ?
O34 C32 C33 116.0(13) . . ?
C10 C33 C31 120.5(10) . . ?
C10 C33 C32 121.9(13) . . ?
C31 C33 C32 117.6(12) . . ?
C32 O34 Fe01 131.0(8) . 2_645 ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 O35 Fe02 134.5(8) . . ?
C36 C35 N2 56(4) . . ?
C9 O36 Fe02 130.2(8) . 2_645 ?
O47 C36 N2 84(7) . . ?
O47 C36 C35 128(7) . . ?
N2 C36 C35 66(5) . . ?
O47 C36 C48 31(5) . . ?
N2 C36 C48 57(5) . . ?
C35 C36 C48 117(5) . . ?
O47 C36 O43 73(6) . . ?
N2 C36 O43 121(7) . . ?
C35 C36 O43 159(6) . . ?
C48 C36 O43 79(5) . . ?
C12 O38 Fe03 134.8(8) . . ?
C58 N38 C40 75(7) . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C48 O37 O47 46(6) . . ?
C48 O37 O43 120(9) . . ?
O47 O37 O43 86(8) . . ?
C12 O39 Fe01 129.3(8) . . ?
O50 C39 N3 119(5) . . ?
O50 C39 H39 120.5 . . ?
N3 C39 H39 120.5 . . ?
C22 O40 Fe02 91.4(9) . 4_675 ?
N38 C40 C58 43(4) . . ?
C26 O41 Fe03 159.0(11) . . ?
C26 O41 Fe01 91.0(9) . . ?
Fe03 O41 Fe01 105.0(5) . . ?
C26 O42 Fe02 125.6(9) . 2_655 ?
C26 O42 Fe01 92.6(10) . . ?
Fe02 O42 Fe01 93.9(4) 2_655 . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.173

