# 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_kd070
_database_code_depnum_ccdc_archive 'CCDC 1898802'
loop_
_audit_author_name
_audit_author_address
'Katja Dankhoff'
;University of Bayreuth Inorganic Chemistry IV
Germany
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
;
?
;

_chemical_name_common            '[Fe(L30b)2](BF4)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Fe N4 O4, B F4'
_chemical_formula_sum            'C24 H26 B F4 Fe N4 O4'
_chemical_formula_weight         577.15

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.6392(3)
_cell_length_b                   16.7578(5)
_cell_length_c                   17.6029(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2548.44(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    5885
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      28.5

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            12870
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.678
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5894
_reflns_number_gt                3787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_max     0.862
_reflns_Friedel_fraction_full    0.951

_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5894
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_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
C1 C 0.6859(5) 0.9649(3) 0.7034(3) 0.0255(12) Uani 1 1 d . . . . .
H1 H 0.6613 0.9109 0.7145 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7327(5) 0.9838(3) 0.6310(3) 0.0275(12) Uani 1 1 d . . . . .
H2 H 0.7399 0.9436 0.5931 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7690(5) 1.0618(3) 0.6144(3) 0.0290(12) Uani 1 1 d . . . . .
H3 H 0.8027 1.0764 0.5650 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7554(5) 1.1193(3) 0.6717(3) 0.0259(12) Uani 1 1 d . . . . .
H4 H 0.7786 1.1737 0.6616 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7078(5) 1.0958(3) 0.7430(3) 0.0207(11) Uani 1 1 d . . . . .
C6 C 0.6922(6) 1.1537(3) 0.8075(3) 0.0285(13) Uani 1 1 d . . . . .
H6A H 0.7959 1.1679 0.8272 0.034 Uiso 1 1 calc R U . . .
H6B H 0.6413 1.2031 0.7895 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5265(5) 1.1662(3) 0.9136(3) 0.0196(11) Uani 1 1 d . . . . .
H7 H 0.5328 1.2212 0.9011 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4331(5) 1.0683(3) 1.0060(3) 0.0230(11) Uani 1 1 d . . . . .
C9 C 0.3546(6) 1.0449(3) 1.0780(3) 0.0371(14) Uani 1 1 d . . . . .
H9A H 0.3680 0.9875 1.0865 0.056 Uiso 1 1 calc R U . . .
H9B H 0.2440 1.0574 1.0745 0.056 Uiso 1 1 calc R U . . .
H9C H 0.4002 1.0745 1.1205 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3604(6) 1.2136(3) 1.0187(3) 0.0304(13) Uani 1 1 d . . . . .
C11 C 0.3872(7) 1.2978(3) 0.9919(3) 0.0349(13) Uani 1 1 d . . . . .
H11A H 0.3361 1.3056 0.9427 0.052 Uiso 1 1 calc R U . . .
H11B H 0.4986 1.3072 0.9864 0.052 Uiso 1 1 calc R U . . .
H11C H 0.3443 1.3353 1.0290 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4392(5) 1.1472(3) 0.9789(3) 0.0205(11) Uani 1 1 d . . . . .
C21 C 0.2732(5) 1.0313(3) 0.8088(3) 0.0271(12) Uani 1 1 d . . . . .
H21 H 0.3011 1.0855 0.8168 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1288(5) 1.0141(3) 0.7802(3) 0.0328(14) Uani 1 1 d . . . . .
H22 H 0.0585 1.0556 0.7677 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0884(6) 0.9353(3) 0.7701(3) 0.0285(12) Uani 1 1 d . . . . .
H23 H -0.0112 0.9221 0.7511 0.034 Uiso 1 1 calc R U . . .
C24 C 0.1922(5) 0.8758(3) 0.7877(3) 0.0257(12) Uani 1 1 d . . . . .
H24 H 0.1655 0.8213 0.7809 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3367(5) 0.8972(3) 0.8155(3) 0.0207(11) Uani 1 1 d . . . . .
C26 C 0.4555(5) 0.8355(3) 0.8389(3) 0.0329(14) Uani 1 1 d . . . . .
H26A H 0.4115 0.8008 0.8790 0.040 Uiso 1 1 calc R U . . .
H26B H 0.4820 0.8015 0.7948 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7052(6) 0.8264(3) 0.8892(3) 0.0236(11) Uani 1 1 d . . . . .
H27 H 0.6846 0.7711 0.8827 0.028 Uiso 1 1 calc R U . . .
C28 C 0.8501(5) 0.8453(3) 0.9211(3) 0.0254(12) Uani 1 1 d . . . . .
C29 C 0.8936(6) 0.9251(3) 0.9326(3) 0.0274(11) Uani 1 1 d . . . . .
C30 C 1.0406(5) 0.9509(3) 0.9711(3) 0.0369(15) Uani 1 1 d . . . . .
H30A H 1.0443 1.0093 0.9734 0.055 Uiso 1 1 calc R U . . .
H30B H 1.1298 0.9311 0.9423 0.055 Uiso 1 1 calc R U . . .
H30C H 1.0436 0.9291 1.0228 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9516(7) 0.7779(4) 0.9416(4) 0.0495(18) Uani 1 1 d . . . . .
C32 C 0.8970(7) 0.6946(3) 0.9373(3) 0.0420(15) Uani 1 1 d . . . . .
H32A H 0.8886 0.6785 0.8839 0.063 Uiso 1 1 calc R U . . .
H32B H 0.7953 0.6903 0.9616 0.063 Uiso 1 1 calc R U . . .
H32C H 0.9707 0.6597 0.9634 0.063 Uiso 1 1 calc R U . . .
B1 B 0.1506(8) 1.2417(4) 0.8038(4) 0.0374(17) Uani 1 1 d . . . . .
N1 N 0.6734(4) 1.0196(2) 0.7595(2) 0.0176(9) Uani 1 1 d . . . . .
N2 N 0.5997(4) 1.11748(19) 0.8681(2) 0.0188(9) Uani 1 1 d . . . . .
N21 N 0.3766(4) 0.9734(2) 0.8258(2) 0.0203(9) Uani 1 1 d . . . . .
N22 N 0.5960(4) 0.8746(2) 0.8676(3) 0.0211(9) Uani 1 1 d . . . . .
O1 O 0.5004(3) 1.0098(2) 0.97217(17) 0.0236(7) Uani 1 1 d . . . . .
O2 O 0.2739(4) 1.2014(2) 1.0732(2) 0.0422(10) Uani 1 1 d . . . . .
O21 O 0.8058(3) 0.98334(19) 0.91336(19) 0.0280(9) Uani 1 1 d . . . . .
O22 O 1.0914(6) 0.7877(3) 0.9561(4) 0.097(2) Uani 1 1 d . . . . .
F1 F 0.0470(4) 1.2223(2) 0.7474(2) 0.0600(11) Uani 1 1 d . . . . .
F2 F 0.1221(4) 1.31892(18) 0.8282(2) 0.0629(11) Uani 1 1 d . . . . .
F3 F 0.3005(4) 1.2355(2) 0.7771(2) 0.0688(12) Uani 1 1 d . . . . .
F4 F 0.1309(4) 1.19059(18) 0.8629(2) 0.0516(9) Uani 1 1 d . . . . .
Fe1 Fe 0.59672(7) 0.99657(4) 0.87259(4) 0.01782(15) 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
C1 N1 1.353(5) . ?
C1 C2 1.373(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.343(5) . ?
C5 C6 1.500(6) . ?
C6 N2 1.464(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.306(6) . ?
C7 C14 1.412(6) . ?
C7 H7 0.9500 . ?
C8 O1 1.286(5) . ?
C8 C14 1.405(7) . ?
C8 C9 1.491(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O2 1.232(6) . ?
C10 C14 1.480(6) . ?
C10 C11 1.506(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 N21 1.353(5) . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9500 . ?
C25 N21 1.336(5) . ?
C25 C26 1.514(6) . ?
C26 N22 1.469(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N22 1.299(5) . ?
C27 C28 1.408(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(7) . ?
C28 C31 1.474(7) . ?
C29 O21 1.282(5) . ?
C29 C30 1.503(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O22 1.246(7) . ?
C31 C32 1.476(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F4 1.359(7) . ?
B1 F1 1.375(7) . ?
B1 F3 1.382(7) . ?
B1 F2 1.386(7) . ?
N1 Fe1 2.133(4) . ?
N2 Fe1 2.028(3) . ?
N21 Fe1 2.108(4) . ?
N22 Fe1 2.047(3) . ?
O1 Fe1 1.953(3) . ?
O21 Fe1 1.956(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
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 109.4(4) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C14 128.1(4) . . ?
N2 C7 H7 116.0 . . ?
C14 C7 H7 116.0 . . ?
O1 C8 C14 122.9(4) . . ?
O1 C8 C9 113.5(4) . . ?
C14 C8 C9 123.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C14 121.5(5) . . ?
O2 C10 C11 119.5(5) . . ?
C14 C10 C11 119.0(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C14 C7 120.5(4) . . ?
C8 C14 C10 122.0(4) . . ?
C7 C14 C10 117.5(4) . . ?
N21 C21 C22 121.9(5) . . ?
N21 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.5(5) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N21 C25 C24 121.8(4) . . ?
N21 C25 C26 116.2(4) . . ?
C24 C25 C26 122.0(4) . . ?
N22 C26 C25 110.4(4) . . ?
N22 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N22 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N22 C27 C28 128.5(4) . . ?
N22 C27 H27 115.8 . . ?
C28 C27 H27 115.8 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 C31 122.4(5) . . ?
C27 C28 C31 116.9(5) . . ?
O21 C29 C28 121.9(5) . . ?
O21 C29 C30 113.6(4) . . ?
C28 C29 C30 124.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O22 C31 C28 121.8(6) . . ?
O22 C31 C32 116.4(5) . . ?
C28 C31 C32 121.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F4 B1 F1 108.8(5) . . ?
F4 B1 F3 109.3(5) . . ?
F1 B1 F3 110.3(6) . . ?
F4 B1 F2 109.2(6) . . ?
F1 B1 F2 109.2(5) . . ?
F3 B1 F2 110.0(5) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Fe1 116.3(3) . . ?
C1 N1 Fe1 125.7(3) . . ?
C7 N2 C6 116.8(4) . . ?
C7 N2 Fe1 126.5(3) . . ?
C6 N2 Fe1 116.7(3) . . ?
C25 N21 C21 119.1(4) . . ?
C25 N21 Fe1 117.5(3) . . ?
C21 N21 Fe1 123.4(3) . . ?
C27 N22 C26 115.1(4) . . ?
C27 N22 Fe1 127.3(3) . . ?
C26 N22 Fe1 117.6(3) . . ?
C8 O1 Fe1 134.0(3) . . ?
C29 O21 Fe1 136.9(3) . . ?
O1 Fe1 O21 94.43(13) . . ?
O1 Fe1 N2 85.78(15) . . ?
O21 Fe1 N2 96.64(15) . . ?
O1 Fe1 N22 98.69(16) . . ?
O21 Fe1 N22 84.57(15) . . ?
N2 Fe1 N22 175.28(15) . . ?
O1 Fe1 N21 89.24(14) . . ?
O21 Fe1 N21 162.80(13) . . ?
N2 Fe1 N21 100.39(15) . . ?
N22 Fe1 N21 78.26(15) . . ?
O1 Fe1 N1 161.64(13) . . ?
O21 Fe1 N1 94.38(14) . . ?
N2 Fe1 N1 77.22(15) . . ?
N22 Fe1 N1 98.15(16) . . ?
N21 Fe1 N1 87.09(14) . . ?

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
N1 C1 C2 C3 0.1(7) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 N1 -0.2(7) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
N1 C5 C6 N2 -16.5(6) . . . . ?
C4 C5 C6 N2 164.0(4) . . . . ?
O1 C8 C14 C7 -2.5(7) . . . . ?
C9 C8 C14 C7 174.7(4) . . . . ?
O1 C8 C14 C10 179.8(4) . . . . ?
C9 C8 C14 C10 -3.0(7) . . . . ?
N2 C7 C14 C8 5.3(7) . . . . ?
N2 C7 C14 C10 -176.9(5) . . . . ?
O2 C10 C14 C8 -7.0(7) . . . . ?
C11 C10 C14 C8 172.8(4) . . . . ?
O2 C10 C14 C7 175.2(5) . . . . ?
C11 C10 C14 C7 -4.9(7) . . . . ?
N21 C21 C22 C23 1.2(7) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C23 C24 C25 N21 0.3(8) . . . . ?
C23 C24 C25 C26 177.7(5) . . . . ?
N21 C25 C26 N22 -1.3(6) . . . . ?
C24 C25 C26 N22 -178.8(5) . . . . ?
N22 C27 C28 C29 -0.7(9) . . . . ?
N22 C27 C28 C31 179.2(5) . . . . ?
C27 C28 C29 O21 -1.5(8) . . . . ?
C31 C28 C29 O21 178.7(5) . . . . ?
C27 C28 C29 C30 175.5(5) . . . . ?
C31 C28 C29 C30 -4.3(8) . . . . ?
C29 C28 C31 O22 -14.2(10) . . . . ?
C27 C28 C31 O22 165.9(6) . . . . ?
C29 C28 C31 C32 172.9(5) . . . . ?
C27 C28 C31 C32 -7.0(9) . . . . ?
C4 C5 N1 C1 -0.3(7) . . . . ?
C6 C5 N1 C1 -179.8(4) . . . . ?
C4 C5 N1 Fe1 -178.6(4) . . . . ?
C6 C5 N1 Fe1 1.9(5) . . . . ?
C2 C1 N1 C5 0.3(7) . . . . ?
C2 C1 N1 Fe1 178.4(3) . . . . ?
C14 C7 N2 C6 -175.3(4) . . . . ?
C14 C7 N2 Fe1 5.3(7) . . . . ?
C5 C6 N2 C7 -154.8(4) . . . . ?
C5 C6 N2 Fe1 24.7(5) . . . . ?
C24 C25 N21 C21 0.0(7) . . . . ?
C26 C25 N21 C21 -177.4(4) . . . . ?
C24 C25 N21 Fe1 177.6(4) . . . . ?
C26 C25 N21 Fe1 0.1(6) . . . . ?
C22 C21 N21 C25 -0.8(7) . . . . ?
C22 C21 N21 Fe1 -178.2(4) . . . . ?
C28 C27 N22 C26 -177.9(5) . . . . ?
C28 C27 N22 Fe1 -0.1(8) . . . . ?
C25 C26 N22 C27 180.0(4) . . . . ?
C25 C26 N22 Fe1 2.0(6) . . . . ?
C14 C8 O1 Fe1 -12.1(7) . . . . ?
C9 C8 O1 Fe1 170.4(3) . . . . ?
C28 C29 O21 Fe1 4.9(8) . . . . ?
C30 C29 O21 Fe1 -172.3(3) . . . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_kd071
_database_code_depnum_ccdc_archive 'CCDC 1898803'
loop_
_audit_author_name
_audit_author_address
'Katja Dankhoff'
;University of Bayreuth Inorganic Chemistry IV
Germany
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
;
?
;

_chemical_name_common            '[Fe(L30b)2](BF4)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Fe N4 O4, B F4'
_chemical_formula_sum            'C24 H26 B F4 Fe N4 O4'
_chemical_formula_weight         577.15

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.6111(3)
_cell_length_b                   16.4406(5)
_cell_length_c                   17.5177(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2480.01(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6596
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.6

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            14682
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         28.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5782
_reflns_number_gt                3791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_max     0.858
_reflns_Friedel_fraction_full    0.954

_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5782
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_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
C1 C 0.8228(5) 1.5347(3) 0.6987(3) 0.0198(11) Uani 1 1 d . . . . .
H1 H 0.8521 1.5892 0.7095 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7761(5) 1.5153(3) 0.6258(3) 0.0227(13) Uani 1 1 d . . . . .
H2 H 0.7733 1.5556 0.5870 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7334(5) 1.4362(3) 0.6101(3) 0.0237(12) Uani 1 1 d . . . . .
H3 H 0.7008 1.4212 0.5603 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7386(6) 1.3788(3) 0.6677(3) 0.0231(12) Uani 1 1 d . . . . .
H4 H 0.7093 1.3241 0.6579 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7869(5) 1.4019(3) 0.7399(3) 0.0189(12) Uani 1 1 d . . . . .
C6 C 0.7967(6) 1.3459(3) 0.8067(3) 0.0206(12) Uani 1 1 d . . . . .
H6A H 0.6927 1.3385 0.8298 0.025 Uiso 1 1 calc R U . . .
H6B H 0.8361 1.2921 0.7904 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9735(5) 1.3351(3) 0.9111(3) 0.0168(11) Uani 1 1 d . . . . .
H7 H 0.9620 1.2781 0.9040 0.020 Uiso 1 1 calc R U . . .
C8 C 1.0642(5) 1.3605(3) 0.9730(3) 0.0156(11) Uani 1 1 d . . . . .
C9 C 1.0642(5) 1.4430(3) 0.9960(3) 0.0178(11) Uani 1 1 d . . . . .
C10 C 1.1381(5) 1.4712(3) 1.0686(3) 0.0219(12) Uani 1 1 d . . . . .
H10A H 1.1163 1.5292 1.0761 0.033 Uiso 1 1 calc R U . . .
H10B H 1.2507 1.4628 1.0657 0.033 Uiso 1 1 calc R U . . .
H10C H 1.0959 1.4401 1.1116 0.033 Uiso 1 1 calc R U . . .
C11 C 1.1497(6) 1.2973(3) 1.0160(3) 0.0204(12) Uani 1 1 d . . . . .
C12 C 1.1261(6) 1.2099(3) 0.9929(3) 0.0239(13) Uani 1 1 d . . . . .
H12A H 1.1800 1.1742 1.0290 0.036 Uiso 1 1 calc R U . . .
H12B H 1.1681 1.2015 0.9415 0.036 Uiso 1 1 calc R U . . .
H12C H 1.0149 1.1972 0.9930 0.036 Uiso 1 1 calc R U . . .
C21 C 1.2112(6) 1.4525(3) 0.7967(3) 0.0207(12) Uani 1 1 d . . . . .
H21 H 1.1766 1.3979 0.8017 0.025 Uiso 1 1 calc R U . . .
C22 C 1.3590(5) 1.4669(3) 0.7689(3) 0.0225(14) Uani 1 1 d . . . . .
H22 H 1.4259 1.4231 0.7559 0.027 Uiso 1 1 calc R U . . .
C23 C 1.4069(6) 1.5466(3) 0.7605(3) 0.0223(12) Uani 1 1 d . . . . .
H23 H 1.5072 1.5585 0.7409 0.027 Uiso 1 1 calc R U . . .
C24 C 1.3081(6) 1.6087(3) 0.7808(3) 0.0235(13) Uani 1 1 d . . . . .
H24 H 1.3395 1.6638 0.7757 0.028 Uiso 1 1 calc R U . . .
C25 C 1.1625(5) 1.5896(3) 0.8088(3) 0.0174(11) Uani 1 1 d . . . . .
C26 C 1.0497(5) 1.6543(3) 0.8347(3) 0.0243(13) Uani 1 1 d . . . . .
H26A H 1.0949 1.6856 0.8776 0.029 Uiso 1 1 calc R U . . .
H26B H 1.0281 1.6924 0.7923 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7936(5) 1.6616(3) 0.8834(3) 0.0203(12) Uani 1 1 d . . . . .
H27 H 0.8115 1.7186 0.8803 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6491(5) 1.6372(3) 0.9137(3) 0.0227(13) Uani 1 1 d . . . . .
C29 C 0.6113(6) 1.5538(3) 0.9216(3) 0.0212(11) Uani 1 1 d . . . . .
C30 C 0.4635(5) 1.5242(3) 0.9581(3) 0.0263(14) Uani 1 1 d . . . . .
H30A H 0.4663 1.4648 0.9624 0.039 Uiso 1 1 calc R U . . .
H30B H 0.3746 1.5404 0.9267 0.039 Uiso 1 1 calc R U . . .
H30C H 0.4532 1.5481 1.0091 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5415(6) 1.7027(4) 0.9361(4) 0.0392(17) Uani 1 1 d . . . . .
C32 C 0.5950(7) 1.7879(3) 0.9409(3) 0.0298(13) Uani 1 1 d . . . . .
H32A H 0.6126 1.8091 0.8893 0.045 Uiso 1 1 calc R U . . .
H32B H 0.6920 1.7903 0.9700 0.045 Uiso 1 1 calc R U . . .
H32C H 0.5157 1.8209 0.9665 0.045 Uiso 1 1 calc R U . . .
B1 B 0.6383(7) 1.7490(4) 0.6932(4) 0.0251(15) Uani 1 1 d . . . . .
N1 N 0.8285(4) 1.4798(2) 0.7551(2) 0.0171(10) Uani 1 1 d . . . . .
N2 N 0.9030(5) 1.3826(2) 0.8620(2) 0.0143(9) Uani 1 1 d . . . . .
N21 N 1.1157(4) 1.5128(2) 0.8168(2) 0.0157(9) Uani 1 1 d . . . . .
N22 N 0.9053(5) 1.6145(2) 0.8593(3) 0.0167(10) Uani 1 1 d . . . . .
O1 O 0.9956(3) 1.5005(2) 0.95948(16) 0.0181(7) Uani 1 1 d . . . . .
O2 O 1.2387(4) 1.3131(2) 1.0683(2) 0.0310(9) Uani 1 1 d . . . . .
O21 O 0.7013(3) 1.4959(2) 0.90098(17) 0.0190(7) Uani 1 1 d . . . . .
O22 O 0.4007(5) 1.6897(3) 0.9467(3) 0.0746(17) Uani 1 1 d . . . . .
F1 F 0.6027(3) 1.67130(17) 0.66692(18) 0.0350(8) Uani 1 1 d . . . . .
F2 F 0.5420(3) 1.76815(19) 0.75369(19) 0.0358(9) Uani 1 1 d . . . . .
F3 F 0.6190(3) 1.80467(17) 0.63576(19) 0.0322(7) Uani 1 1 d . . . . .
F4 F 0.7937(3) 1.74956(19) 0.71724(19) 0.0366(8) Uani 1 1 d . . . . .
Fe1 Fe 0.90615(6) 1.49822(5) 0.86021(4) 0.01486(15) 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
C1 N1 1.339(6) . ?
C1 C2 1.378(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.355(6) . ?
C5 C6 1.491(7) . ?
C6 N2 1.463(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.312(6) . ?
C7 C8 1.401(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(7) . ?
C8 C11 1.479(7) . ?
C9 O1 1.286(6) . ?
C9 C10 1.496(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.222(6) . ?
C11 C12 1.507(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 N21 1.336(6) . ?
C21 C22 1.383(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 N21 1.332(6) . ?
C25 C26 1.511(7) . ?
C26 N22 1.470(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N22 1.306(6) . ?
C27 C28 1.411(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(7) . ?
C28 C31 1.474(7) . ?
C29 O21 1.279(6) . ?
C29 C30 1.506(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O22 1.246(7) . ?
C31 C32 1.477(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F3 1.370(7) . ?
B1 F2 1.382(7) . ?
B1 F1 1.392(7) . ?
B1 F4 1.403(6) . ?
N1 Fe1 1.982(4) . ?
N2 Fe1 1.901(4) . ?
N21 Fe1 1.973(4) . ?
N22 Fe1 1.912(4) . ?
O1 Fe1 1.902(3) . ?
O21 Fe1 1.904(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
N1 C1 C2 122.6(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 114.5(5) . . ?
C4 C5 C6 124.3(5) . . ?
N2 C6 C5 107.5(4) . . ?
N2 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 C8 126.0(5) . . ?
N2 C7 H7 117.0 . . ?
C8 C7 H7 117.0 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 C11 117.5(4) . . ?
C9 C8 C11 121.9(4) . . ?
O1 C9 C8 124.3(5) . . ?
O1 C9 C10 113.0(4) . . ?
C8 C9 C10 122.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C8 123.0(5) . . ?
O2 C11 C12 119.3(5) . . ?
C8 C11 C12 117.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N21 C21 C22 122.2(5) . . ?
N21 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N21 C25 C24 121.8(5) . . ?
N21 C25 C26 116.2(4) . . ?
C24 C25 C26 122.0(5) . . ?
N22 C26 C25 108.5(4) . . ?
N22 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N22 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N22 C27 C28 127.0(5) . . ?
N22 C27 H27 116.5 . . ?
C28 C27 H27 116.5 . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 C31 116.4(5) . . ?
C29 C28 C31 122.5(5) . . ?
O21 C29 C28 123.6(4) . . ?
O21 C29 C30 113.1(4) . . ?
C28 C29 C30 123.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O22 C31 C28 121.7(5) . . ?
O22 C31 C32 117.2(5) . . ?
C28 C31 C32 120.9(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 B1 F2 109.7(5) . . ?
F3 B1 F1 110.1(5) . . ?
F2 B1 F1 109.3(5) . . ?
F3 B1 F4 109.4(5) . . ?
F2 B1 F4 109.9(5) . . ?
F1 B1 F4 108.4(5) . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Fe1 126.4(3) . . ?
C5 N1 Fe1 114.6(3) . . ?
C7 N2 C6 118.6(4) . . ?
C7 N2 Fe1 126.9(4) . . ?
C6 N2 Fe1 114.2(3) . . ?
C25 N21 C21 119.3(4) . . ?
C25 N21 Fe1 115.6(3) . . ?
C21 N21 Fe1 125.1(3) . . ?
C27 N22 C26 117.0(4) . . ?
C27 N22 Fe1 126.4(3) . . ?
C26 N22 Fe1 116.4(3) . . ?
C9 O1 Fe1 128.8(3) . . ?
C29 O21 Fe1 130.7(3) . . ?
N2 Fe1 O1 90.61(18) . . ?
N2 Fe1 O21 87.75(17) . . ?
O1 Fe1 O21 91.88(13) . . ?
N2 Fe1 N22 178.86(15) . . ?
O1 Fe1 N22 89.42(19) . . ?
O21 Fe1 N22 91.11(17) . . ?
N2 Fe1 N21 98.10(17) . . ?
O1 Fe1 N21 88.84(14) . . ?
O21 Fe1 N21 174.09(17) . . ?
N22 Fe1 N21 83.04(17) . . ?
N2 Fe1 N1 81.79(18) . . ?
O1 Fe1 N1 171.38(16) . . ?
O21 Fe1 N1 91.88(14) . . ?
N22 Fe1 N1 98.26(18) . . ?
N21 Fe1 N1 88.22(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
N1 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 C6 179.7(5) . . . . ?
N1 C5 C6 N2 -21.3(6) . . . . ?
C4 C5 C6 N2 159.3(5) . . . . ?
N2 C7 C8 C9 11.7(7) . . . . ?
N2 C7 C8 C11 -172.6(5) . . . . ?
C7 C8 C9 O1 -6.6(7) . . . . ?
C11 C8 C9 O1 177.9(4) . . . . ?
C7 C8 C9 C10 170.1(4) . . . . ?
C11 C8 C9 C10 -5.5(7) . . . . ?
C7 C8 C11 O2 175.9(5) . . . . ?
C9 C8 C11 O2 -8.5(7) . . . . ?
C7 C8 C11 C12 -3.2(6) . . . . ?
C9 C8 C11 C12 172.4(4) . . . . ?
N21 C21 C22 C23 -1.2(8) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C23 C24 C25 N21 0.2(8) . . . . ?
C23 C24 C25 C26 178.0(5) . . . . ?
N21 C25 C26 N22 -3.5(7) . . . . ?
C24 C25 C26 N22 178.6(5) . . . . ?
N22 C27 C28 C29 0.7(9) . . . . ?
N22 C27 C28 C31 -179.2(5) . . . . ?
C27 C28 C29 O21 -1.6(8) . . . . ?
C31 C28 C29 O21 178.3(5) . . . . ?
C27 C28 C29 C30 175.9(5) . . . . ?
C31 C28 C29 C30 -4.1(8) . . . . ?
C27 C28 C31 O22 163.3(6) . . . . ?
C29 C28 C31 O22 -16.6(10) . . . . ?
C27 C28 C31 C32 -11.8(9) . . . . ?
C29 C28 C31 C32 168.2(5) . . . . ?
C2 C1 N1 C5 0.1(7) . . . . ?
C2 C1 N1 Fe1 175.7(3) . . . . ?
C4 C5 N1 C1 -0.2(7) . . . . ?
C6 C5 N1 C1 -179.7(4) . . . . ?
C4 C5 N1 Fe1 -176.4(4) . . . . ?
C6 C5 N1 Fe1 4.1(5) . . . . ?
C8 C7 N2 C6 -172.2(4) . . . . ?
C8 C7 N2 Fe1 0.9(7) . . . . ?
C5 C6 N2 C7 -156.0(4) . . . . ?
C5 C6 N2 Fe1 30.1(5) . . . . ?
C24 C25 N21 C21 -0.5(7) . . . . ?
C26 C25 N21 C21 -178.4(4) . . . . ?
C24 C25 N21 Fe1 178.5(4) . . . . ?
C26 C25 N21 Fe1 0.5(6) . . . . ?
C22 C21 N21 C25 1.0(7) . . . . ?
C22 C21 N21 Fe1 -177.8(4) . . . . ?
C28 C27 N22 C26 -176.1(5) . . . . ?
C28 C27 N22 Fe1 -1.5(8) . . . . ?
C25 C26 N22 C27 -179.7(4) . . . . ?
C25 C26 N22 Fe1 5.1(6) . . . . ?
C8 C9 O1 Fe1 -10.9(6) . . . . ?
C10 C9 O1 Fe1 172.2(3) . . . . ?
C28 C29 O21 Fe1 3.4(7) . . . . ?
C30 C29 O21 Fe1 -174.4(3) . . . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_kd073
_database_code_depnum_ccdc_archive 'CCDC 1898805'
loop_
_audit_author_name
_audit_author_address
'Katja Dankhoff'
;University of Bayreuth Inorganic Chemistry IV
Germany
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
;
?
;

_chemical_name_common            '[Fe(L30b)2]ClO4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Fe N4 O4, Cl O4'
_chemical_formula_sum            'C24 H26 Cl Fe N4 O8'
_chemical_formula_weight         589.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.6347(3)
_cell_length_b                   16.5568(7)
_cell_length_c                   17.5497(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2508.96(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8171
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.5

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            13617
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5863
_reflns_number_gt                4469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_max     0.880
_reflns_Friedel_fraction_full    0.957

_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5863
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_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
C1 C 0.6785(3) -0.0324(2) 0.3028(2) 0.0145(8) Uani 1 1 d . . . . .
H1 H 0.6478 -0.0864 0.2923 0.017 Uiso 1 1 calc R U . . .
C2 C 0.7245(3) -0.0129(2) 0.37631(19) 0.0166(9) Uani 1 1 d . . . . .
H2 H 0.7267 -0.0527 0.4153 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7671(4) 0.0660(2) 0.3914(2) 0.0191(9) Uani 1 1 d . . . . .
H3 H 0.7984 0.0812 0.4413 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7639(4) 0.1227(2) 0.3334(2) 0.0179(9) Uani 1 1 d . . . . .
H4 H 0.7929 0.1771 0.3430 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7179(4) 0.0991(2) 0.2610(2) 0.0136(8) Uani 1 1 d . . . . .
C6 C 0.7085(4) 0.1542(2) 0.1939(2) 0.0178(8) Uani 1 1 d . . . . .
H6A H 0.6705 0.2080 0.2098 0.021 Uiso 1 1 calc R U . . .
H6B H 0.8122 0.1608 0.1706 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5314(4) 0.1650(2) 0.0904(2) 0.0131(8) Uani 1 1 d . . . . .
H7 H 0.5440 0.2216 0.0972 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4380(4) 0.1396(2) 0.0283(2) 0.0124(8) Uani 1 1 d . . . . .
C9 C 0.4382(3) 0.0578(2) 0.0059(2) 0.0144(8) Uani 1 1 d . . . . .
C10 C 0.3634(4) 0.0296(2) -0.0668(2) 0.0183(9) Uani 1 1 d . . . . .
H10A H 0.3815 -0.0284 -0.0732 0.027 Uiso 1 1 calc R U . . .
H10B H 0.4083 0.0589 -0.1100 0.027 Uiso 1 1 calc R U . . .
H10C H 0.2518 0.0400 -0.0645 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3532(4) 0.2027(2) -0.0142(2) 0.0163(8) Uani 1 1 d . . . . .
C12 C 0.3783(4) 0.2901(2) 0.0079(2) 0.0191(9) Uani 1 1 d . . . . .
H12A H 0.3190 0.3251 -0.0263 0.029 Uiso 1 1 calc R U . . .
H12B H 0.4886 0.3033 0.0040 0.029 Uiso 1 1 calc R U . . .
H12C H 0.3434 0.2985 0.0605 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2961(4) 0.0493(2) 0.2064(2) 0.0166(8) Uani 1 1 d . . . . .
H21 H 0.3315 0.1034 0.2020 0.020 Uiso 1 1 calc R U . . .
C22 C 0.1495(4) 0.0349(2) 0.2345(2) 0.0174(9) Uani 1 1 d . . . . .
H22 H 0.0842 0.0785 0.2489 0.021 Uiso 1 1 calc R U . . .
C23 C 0.0989(4) -0.0442(2) 0.2415(2) 0.0172(8) Uani 1 1 d . . . . .
H23 H -0.0018 -0.0555 0.2605 0.021 Uiso 1 1 calc R U . . .
C24 C 0.1962(4) -0.1066(2) 0.2204(2) 0.0164(8) Uani 1 1 d . . . . .
H24 H 0.1640 -0.1612 0.2252 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3417(4) -0.0880(2) 0.1922(2) 0.0129(8) Uani 1 1 d . . . . .
C26 C 0.4526(4) -0.1516(2) 0.1645(2) 0.0193(9) Uani 1 1 d . . . . .
H26A H 0.4728 -0.1912 0.2055 0.023 Uiso 1 1 calc R U . . .
H26B H 0.4074 -0.1806 0.1205 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7084(4) -0.1589(2) 0.1180(2) 0.0158(8) Uani 1 1 d . . . . .
H27 H 0.6891 -0.2153 0.1200 0.019 Uiso 1 1 calc R U . . .
C28 C 0.8559(4) -0.1346(2) 0.0891(2) 0.0164(8) Uani 1 1 d . . . . .
C29 C 0.8923(4) -0.0523(2) 0.0807(2) 0.0163(8) Uani 1 1 d . . . . .
C30 C 1.0397(3) -0.0229(2) 0.0439(2) 0.0206(10) Uani 1 1 d . . . . .
H30A H 1.0329 0.0355 0.0353 0.031 Uiso 1 1 calc R U . . .
H30B H 1.0544 -0.0506 -0.0049 0.031 Uiso 1 1 calc R U . . .
H30C H 1.1276 -0.0345 0.0775 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9644(4) -0.1997(3) 0.0680(2) 0.0229(10) Uani 1 1 d . . . . .
C32 C 0.9056(4) -0.2848(2) 0.0583(2) 0.0228(9) Uani 1 1 d . . . . .
H32A H 0.9837 -0.3172 0.0317 0.034 Uiso 1 1 calc R U . . .
H32B H 0.8097 -0.2841 0.0284 0.034 Uiso 1 1 calc R U . . .
H32C H 0.8851 -0.3084 0.1085 0.034 Uiso 1 1 calc R U . . .
N1 N 0.6754(3) 0.02189(18) 0.24575(17) 0.0128(7) Uani 1 1 d . . . . .
N2 N 0.6015(3) 0.11806(16) 0.13906(18) 0.0126(6) Uani 1 1 d . . . . .
N21 N 0.3903(3) -0.01106(17) 0.18498(15) 0.0123(6) Uani 1 1 d . . . . .
N22 N 0.5980(3) -0.11217(16) 0.14175(18) 0.0128(6) Uani 1 1 d . . . . .
O1 O 0.5077(2) 0.00095(16) 0.04219(12) 0.0141(5) Uani 1 1 d . . . . .
O2 O 0.2627(3) 0.18636(16) -0.06596(15) 0.0242(6) Uani 1 1 d . . . . .
O21 O 0.8020(2) 0.00533(17) 0.10060(13) 0.0153(5) Uani 1 1 d . . . . .
O22 O 1.1043(3) -0.18716(17) 0.05871(17) 0.0362(8) Uani 1 1 d . . . . .
O31 O 0.8837(3) -0.30618(14) 0.36653(15) 0.0213(6) Uani 1 1 d . . . . .
O32 O 0.9012(3) -0.16813(14) 0.33680(14) 0.0240(6) Uani 1 1 d . . . . .
O33 O 0.7017(2) -0.24664(16) 0.28430(15) 0.0234(6) Uani 1 1 d . . . . .
O34 O 0.9593(3) -0.26605(16) 0.24353(14) 0.0238(7) Uani 1 1 d . . . . .
Cl1 Cl 0.86199(9) -0.24685(6) 0.30805(5) 0.01581(19) Uani 1 1 d . . . . .
Fe1 Fe 0.59758(5) 0.00326(3) 0.14123(3) 0.01179(11) 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
C1 N1 1.346(4) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.356(4) . ?
C5 C6 1.493(5) . ?
C6 N2 1.462(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.304(4) . ?
C7 C8 1.420(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(5) . ?
C8 C11 1.479(5) . ?
C9 O1 1.286(4) . ?
C9 C10 1.504(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.228(4) . ?
C11 C12 1.513(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 N21 1.341(4) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 N21 1.348(4) . ?
C25 C26 1.503(5) . ?
C26 N22 1.470(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N22 1.296(4) . ?
C27 C28 1.429(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.408(5) . ?
C28 C31 1.474(5) . ?
C29 O21 1.280(4) . ?
C29 C30 1.508(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O22 1.236(4) . ?
C31 C32 1.507(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Fe1 1.978(3) . ?
N2 Fe1 1.902(3) . ?
N21 Fe1 1.962(2) . ?
N22 Fe1 1.911(3) . ?
O1 Fe1 1.904(2) . ?
O21 Fe1 1.904(2) . ?
O31 Cl1 1.433(2) . ?
O32 Cl1 1.438(2) . ?
O33 Cl1 1.446(2) . ?
O34 Cl1 1.446(2) . ?

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
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C5 107.7(3) . . ?
N2 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 C8 126.1(3) . . ?
N2 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 C11 122.6(3) . . ?
C7 C8 C11 117.3(3) . . ?
O1 C9 C8 124.4(3) . . ?
O1 C9 C10 113.2(3) . . ?
C8 C9 C10 122.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C8 122.1(4) . . ?
O2 C11 C12 119.5(3) . . ?
C8 C11 C12 118.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N21 C21 C22 121.9(3) . . ?
N21 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N21 C25 C24 121.7(3) . . ?
N21 C25 C26 115.7(3) . . ?
C24 C25 C26 122.6(3) . . ?
N22 C26 C25 108.7(3) . . ?
N22 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N22 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N22 C27 C28 127.0(3) . . ?
N22 C27 H27 116.5 . . ?
C28 C27 H27 116.5 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 C31 122.6(3) . . ?
C27 C28 C31 116.8(3) . . ?
O21 C29 C28 123.8(3) . . ?
O21 C29 C30 113.0(3) . . ?
C28 C29 C30 123.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O22 C31 C28 122.1(4) . . ?
O22 C31 C32 118.1(4) . . ?
C28 C31 C32 119.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Fe1 126.3(2) . . ?
C5 N1 Fe1 115.0(3) . . ?
C7 N2 C6 118.7(3) . . ?
C7 N2 Fe1 126.9(2) . . ?
C6 N2 Fe1 114.0(2) . . ?
C21 N21 C25 119.3(3) . . ?
C21 N21 Fe1 124.9(2) . . ?
C25 N21 Fe1 115.8(2) . . ?
C27 N22 C26 116.8(3) . . ?
C27 N22 Fe1 126.6(2) . . ?
C26 N22 Fe1 116.3(2) . . ?
C9 O1 Fe1 128.9(2) . . ?
C29 O21 Fe1 130.8(2) . . ?
O31 Cl1 O32 109.83(15) . . ?
O31 Cl1 O34 109.53(16) . . ?
O32 Cl1 O34 109.70(15) . . ?
O31 Cl1 O33 109.46(15) . . ?
O32 Cl1 O33 108.94(16) . . ?
O34 Cl1 O33 109.36(15) . . ?
N2 Fe1 O21 87.58(12) . . ?
N2 Fe1 O1 90.52(13) . . ?
O21 Fe1 O1 92.07(9) . . ?
N2 Fe1 N22 178.57(11) . . ?
O21 Fe1 N22 91.04(12) . . ?
O1 Fe1 N22 89.14(13) . . ?
N2 Fe1 N21 98.34(12) . . ?
O21 Fe1 N21 173.97(11) . . ?
O1 Fe1 N21 89.03(10) . . ?
N22 Fe1 N21 83.05(12) . . ?
N2 Fe1 N1 81.75(13) . . ?
O21 Fe1 N1 91.69(10) . . ?
O1 Fe1 N1 171.25(12) . . ?
N22 Fe1 N1 98.69(13) . . ?
N21 Fe1 N1 88.06(11) . . ?

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
N1 C1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
N1 C5 C6 N2 21.6(4) . . . . ?
C4 C5 C6 N2 -157.8(3) . . . . ?
N2 C7 C8 C9 -12.2(5) . . . . ?
N2 C7 C8 C11 172.5(3) . . . . ?
C7 C8 C9 O1 6.5(5) . . . . ?
C11 C8 C9 O1 -178.5(3) . . . . ?
C7 C8 C9 C10 -169.6(3) . . . . ?
C11 C8 C9 C10 5.4(5) . . . . ?
C9 C8 C11 O2 9.2(5) . . . . ?
C7 C8 C11 O2 -175.7(3) . . . . ?
C9 C8 C11 C12 -171.6(3) . . . . ?
C7 C8 C11 C12 3.5(4) . . . . ?
N21 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 N21 0.1(6) . . . . ?
C23 C24 C25 C26 -177.1(3) . . . . ?
N21 C25 C26 N22 5.2(4) . . . . ?
C24 C25 C26 N22 -177.5(3) . . . . ?
N22 C27 C28 C29 -2.9(6) . . . . ?
N22 C27 C28 C31 178.0(4) . . . . ?
C27 C28 C29 O21 3.0(6) . . . . ?
C31 C28 C29 O21 -178.0(3) . . . . ?
C27 C28 C29 C30 -174.2(3) . . . . ?
C31 C28 C29 C30 4.9(6) . . . . ?
C29 C28 C31 O22 17.3(6) . . . . ?
C27 C28 C31 O22 -163.6(4) . . . . ?
C29 C28 C31 C32 -163.7(4) . . . . ?
C27 C28 C31 C32 15.4(5) . . . . ?
C2 C1 N1 C5 -0.6(5) . . . . ?
C2 C1 N1 Fe1 -175.1(2) . . . . ?
C4 C5 N1 C1 0.0(5) . . . . ?
C6 C5 N1 C1 -179.4(3) . . . . ?
C4 C5 N1 Fe1 175.2(3) . . . . ?
C6 C5 N1 Fe1 -4.2(4) . . . . ?
C8 C7 N2 C6 172.5(3) . . . . ?
C8 C7 N2 Fe1 -0.5(5) . . . . ?
C5 C6 N2 C7 155.6(3) . . . . ?
C5 C6 N2 Fe1 -30.5(3) . . . . ?
C22 C21 N21 C25 -1.1(5) . . . . ?
C22 C21 N21 Fe1 177.9(3) . . . . ?
C24 C25 N21 C21 0.7(5) . . . . ?
C26 C25 N21 C21 178.1(3) . . . . ?
C24 C25 N21 Fe1 -178.3(3) . . . . ?
C26 C25 N21 Fe1 -1.0(4) . . . . ?
C28 C27 N22 C26 176.3(3) . . . . ?
C28 C27 N22 Fe1 2.7(6) . . . . ?
C25 C26 N22 C27 178.4(3) . . . . ?
C25 C26 N22 Fe1 -7.3(4) . . . . ?
C8 C9 O1 Fe1 11.6(4) . . . . ?
C10 C9 O1 Fe1 -172.0(2) . . . . ?
C28 C29 O21 Fe1 -3.1(5) . . . . ?
C30 C29 O21 Fe1 174.3(2) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_kd072
_database_code_depnum_ccdc_archive 'CCDC 1898804'
loop_
_audit_author_name
_audit_author_address
'Katja Dankhoff'
;University of Bayreuth Inorganic Chemistry IV
Germany
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
;
?
;

_chemical_name_common            '[Fe(L30b)2]ClO4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Fe N4 O4, Cl O4'
_chemical_formula_sum            'C24 H26 Cl Fe N4 O8'
_chemical_formula_weight         589.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.6776(3)
_cell_length_b                   16.8062(8)
_cell_length_c                   17.6168(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2569.19(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6978
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.5

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            13721
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6016
_reflns_number_gt                4163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    0.965

_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6016
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.887
_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
C1 C 0.3143(4) 0.0333(2) 0.7970(2) 0.0219(9) Uani 1 1 d . . . . .
H1 H 0.3397 0.0871 0.7861 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2696(4) 0.0141(3) 0.8699(2) 0.0262(10) Uani 1 1 d . . . . .
H2 H 0.2644 0.0537 0.9083 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2326(4) -0.0641(3) 0.8855(2) 0.0262(10) Uani 1 1 d . . . . .
H3 H 0.2005 -0.0791 0.9350 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2428(4) -0.1205(3) 0.8285(2) 0.0228(10) Uani 1 1 d . . . . .
H4 H 0.2187 -0.1746 0.8384 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2886(4) -0.0967(2) 0.7567(2) 0.0185(9) Uani 1 1 d . . . . .
C6 C 0.3006(5) -0.1530(2) 0.6913(2) 0.0244(10) Uani 1 1 d . . . . .
H6A H 0.3485 -0.2034 0.7083 0.029 Uiso 1 1 calc R U . . .
H6B H 0.1965 -0.1652 0.6715 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4689(4) -0.1664(2) 0.5864(2) 0.0191(9) Uani 1 1 d . . . . .
H7 H 0.4626 -0.2212 0.5991 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5576(4) -0.1470(2) 0.5215(2) 0.0176(9) Uani 1 1 d . . . . .
C9 C 0.5640(4) -0.0686(3) 0.4944(2) 0.0195(10) Uani 1 1 d . . . . .
C10 C 0.6445(5) -0.0450(3) 0.4226(2) 0.0300(11) Uani 1 1 d . . . . .
H10A H 0.6241 0.0112 0.4118 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6064 -0.0777 0.3805 0.045 Uiso 1 1 calc R U . . .
H10C H 0.7557 -0.0532 0.4284 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6379(4) -0.2132(3) 0.4825(3) 0.0248(10) Uani 1 1 d . . . . .
C12 C 0.6112(5) -0.2975(2) 0.5098(2) 0.0296(10) Uani 1 1 d . . . . .
H12A H 0.6593 -0.3349 0.4743 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5003 -0.3080 0.5125 0.044 Uiso 1 1 calc R U . . .
H12C H 0.6569 -0.3042 0.5603 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7189(4) -0.0314(2) 0.6920(2) 0.0258(10) Uani 1 1 d . . . . .
H21 H 0.6891 -0.0854 0.6853 0.031 Uiso 1 1 calc R U . . .
C22 C 0.8647(4) -0.0147(3) 0.7196(2) 0.0282(11) Uani 1 1 d . . . . .
H22 H 0.9346 -0.0564 0.7314 0.034 Uiso 1 1 calc R U . . .
C23 C 0.9067(5) 0.0640(3) 0.7297(2) 0.0257(10) Uani 1 1 d . . . . .
H23 H 1.0060 0.0770 0.7486 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8031(4) 0.1233(3) 0.7119(2) 0.0234(10) Uani 1 1 d . . . . .
H24 H 0.8301 0.1776 0.7189 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6600(4) 0.1030(2) 0.6839(2) 0.0182(9) Uani 1 1 d . . . . .
C26 C 0.5430(4) 0.1648(2) 0.6606(3) 0.0269(11) Uani 1 1 d . . . . .
H26A H 0.5176 0.1990 0.7045 0.032 Uiso 1 1 calc R U . . .
H26B H 0.5869 0.1989 0.6202 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2929(4) 0.1745(2) 0.6107(2) 0.0212(10) Uani 1 1 d . . . . .
H27 H 0.3145 0.2296 0.6165 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1466(4) 0.1556(3) 0.5796(2) 0.0240(10) Uani 1 1 d . . . . .
C29 C 0.1034(5) 0.0762(3) 0.5679(2) 0.0247(10) Uani 1 1 d . . . . .
C30 C -0.0432(4) 0.0513(3) 0.5293(2) 0.0342(12) Uani 1 1 d . . . . .
H30A H -0.0476 -0.0069 0.5266 0.051 Uiso 1 1 calc R U . . .
H30B H -0.0460 0.0735 0.4778 0.051 Uiso 1 1 calc R U . . .
H30C H -0.1317 0.0711 0.5582 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0445(5) 0.2233(3) 0.5610(3) 0.0388(13) Uani 1 1 d . . . . .
C32 C 0.1040(5) 0.3058(2) 0.5609(3) 0.0358(12) Uani 1 1 d . . . . .
H32A H 0.0297 0.3408 0.5356 0.054 Uiso 1 1 calc R U . . .
H32B H 0.2025 0.3076 0.5337 0.054 Uiso 1 1 calc R U . . .
H32C H 0.1193 0.3237 0.6133 0.054 Uiso 1 1 calc R U . . .
N1 N 0.3236(3) -0.02012(19) 0.74083(18) 0.0182(8) Uani 1 1 d . . . . .
N2 N 0.3946(4) -0.11706(18) 0.63103(19) 0.0175(7) Uani 1 1 d . . . . .
N21 N 0.6185(3) 0.02665(18) 0.67437(17) 0.0180(7) Uani 1 1 d . . . . .
N22 N 0.4016(3) 0.12589(18) 0.63241(19) 0.0184(7) Uani 1 1 d . . . . .
O1 O 0.4956(3) -0.01043(17) 0.52772(14) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.7250(3) -0.20178(19) 0.42897(17) 0.0366(8) Uani 1 1 d . . . . .
O21 O 0.1909(3) 0.01799(16) 0.58707(15) 0.0243(7) Uani 1 1 d . . . . .
O22 O -0.0939(4) 0.2133(2) 0.5480(2) 0.0694(13) Uani 1 1 d . . . . .
O31 O 0.8839(4) -0.32211(17) 0.66842(18) 0.0435(8) Uani 1 1 d . . . . .
O32 O 0.9554(3) -0.22256(18) 0.75472(17) 0.0404(9) Uani 1 1 d . . . . .
O33 O 0.8752(3) -0.18787(16) 0.63314(17) 0.0356(7) Uani 1 1 d . . . . .
O34 O 0.6957(3) -0.2376(2) 0.72001(18) 0.0446(9) Uani 1 1 d . . . . .
Cl1 Cl 0.85259(11) -0.24236(6) 0.69396(6) 0.0244(2) Uani 1 1 d . . . . .
Fe1 Fe 0.39904(5) 0.00363(4) 0.62714(3) 0.01691(13) 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
C1 N1 1.339(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.351(5) . ?
C5 C6 1.494(5) . ?
C6 N2 1.469(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.312(5) . ?
C7 C8 1.417(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(5) . ?
C8 C11 1.482(5) . ?
C9 O1 1.285(4) . ?
C9 C10 1.499(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.224(5) . ?
C11 C12 1.514(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 N21 1.345(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 N21 1.344(4) . ?
C25 C26 1.510(5) . ?
C26 N22 1.476(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N22 1.305(4) . ?
C27 C28 1.419(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(6) . ?
C28 C31 1.479(6) . ?
C29 O21 1.284(4) . ?
C29 C30 1.502(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O22 1.234(5) . ?
C31 C32 1.480(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Fe1 2.145(3) . ?
N2 Fe1 2.030(3) . ?
N21 Fe1 2.114(3) . ?
N22 Fe1 2.057(3) . ?
O1 Fe1 1.956(2) . ?
O21 Fe1 1.954(2) . ?
O31 Cl1 1.440(3) . ?
O32 Cl1 1.433(3) . ?
O33 Cl1 1.423(3) . ?
O34 Cl1 1.439(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
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.2(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 122.8(4) . . ?
N2 C6 C5 109.6(3) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 127.3(4) . . ?
N2 C7 H7 116.4 . . ?
C8 C7 H7 116.4 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 C11 122.0(4) . . ?
C7 C8 C11 117.2(4) . . ?
O1 C9 C8 122.8(4) . . ?
O1 C9 C10 113.6(4) . . ?
C8 C9 C10 123.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C8 122.0(4) . . ?
O2 C11 C12 119.1(4) . . ?
C8 C11 C12 119.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N21 C21 C22 121.7(4) . . ?
N21 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N21 C25 C24 121.5(4) . . ?
N21 C25 C26 116.3(3) . . ?
C24 C25 C26 122.2(4) . . ?
N22 C26 C25 110.3(3) . . ?
N22 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N22 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N22 C27 C28 128.3(4) . . ?
N22 C27 H27 115.9 . . ?
C28 C27 H27 115.9 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 C31 122.6(4) . . ?
C27 C28 C31 116.7(4) . . ?
O21 C29 C28 121.9(4) . . ?
O21 C29 C30 114.0(4) . . ?
C28 C29 C30 124.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O22 C31 C28 121.3(5) . . ?
O22 C31 C32 117.9(4) . . ?
C28 C31 C32 120.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Fe1 125.7(3) . . ?
C5 N1 Fe1 116.0(3) . . ?
C7 N2 C6 116.5(3) . . ?
C7 N2 Fe1 127.0(3) . . ?
C6 N2 Fe1 116.5(2) . . ?
C25 N21 C21 119.4(3) . . ?
C25 N21 Fe1 117.8(2) . . ?
C21 N21 Fe1 122.8(3) . . ?
C27 N22 C26 115.0(3) . . ?
C27 N22 Fe1 127.2(3) . . ?
C26 N22 Fe1 117.8(2) . . ?
C9 O1 Fe1 134.3(3) . . ?
C29 O21 Fe1 137.4(3) . . ?
O33 Cl1 O32 109.09(19) . . ?
O33 Cl1 O34 109.59(18) . . ?
O32 Cl1 O34 109.76(19) . . ?
O33 Cl1 O31 109.73(19) . . ?
O32 Cl1 O31 109.40(18) . . ?
O34 Cl1 O31 109.3(2) . . ?
O21 Fe1 O1 95.02(11) . . ?
O21 Fe1 N2 96.78(12) . . ?
O1 Fe1 N2 85.27(13) . . ?
O21 Fe1 N22 84.44(12) . . ?
O1 Fe1 N22 99.00(13) . . ?
N2 Fe1 N22 175.45(12) . . ?
O21 Fe1 N21 162.22(12) . . ?
O1 Fe1 N21 89.34(11) . . ?
N2 Fe1 N21 100.76(12) . . ?
N22 Fe1 N21 77.85(12) . . ?
O21 Fe1 N1 94.47(11) . . ?
O1 Fe1 N1 160.83(12) . . ?
N2 Fe1 N1 77.09(13) . . ?
N22 Fe1 N1 98.46(13) . . ?
N21 Fe1 N1 86.66(11) . . ?

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
N1 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
N1 C5 C6 N2 18.0(5) . . . . ?
C4 C5 C6 N2 -162.8(3) . . . . ?
N2 C7 C8 C9 -5.2(6) . . . . ?
N2 C7 C8 C11 176.8(4) . . . . ?
C7 C8 C9 O1 2.4(5) . . . . ?
C11 C8 C9 O1 -179.7(3) . . . . ?
C7 C8 C9 C10 -174.7(3) . . . . ?
C11 C8 C9 C10 3.2(5) . . . . ?
C9 C8 C11 O2 6.8(6) . . . . ?
C7 C8 C11 O2 -175.3(4) . . . . ?
C9 C8 C11 C12 -173.1(4) . . . . ?
C7 C8 C11 C12 4.8(5) . . . . ?
N21 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 N21 0.7(6) . . . . ?
C23 C24 C25 C26 -177.7(4) . . . . ?
N21 C25 C26 N22 1.1(5) . . . . ?
C24 C25 C26 N22 179.6(4) . . . . ?
N22 C27 C28 C29 -0.7(7) . . . . ?
N22 C27 C28 C31 179.1(4) . . . . ?
C27 C28 C29 O21 2.6(6) . . . . ?
C31 C28 C29 O21 -177.2(4) . . . . ?
C27 C28 C29 C30 -174.6(4) . . . . ?
C31 C28 C29 C30 5.5(6) . . . . ?
C29 C28 C31 O22 14.2(7) . . . . ?
C27 C28 C31 O22 -165.6(5) . . . . ?
C29 C28 C31 C32 -168.7(4) . . . . ?
C27 C28 C31 C32 11.5(6) . . . . ?
C2 C1 N1 C5 -0.6(6) . . . . ?
C2 C1 N1 Fe1 -177.8(3) . . . . ?
C4 C5 N1 C1 0.6(6) . . . . ?
C6 C5 N1 C1 179.7(3) . . . . ?
C4 C5 N1 Fe1 178.1(3) . . . . ?
C6 C5 N1 Fe1 -2.8(4) . . . . ?
C8 C7 N2 C6 175.2(4) . . . . ?
C8 C7 N2 Fe1 -6.2(5) . . . . ?
C5 C6 N2 C7 152.3(3) . . . . ?
C5 C6 N2 Fe1 -26.4(4) . . . . ?
C24 C25 N21 C21 -0.4(6) . . . . ?
C26 C25 N21 C21 178.1(4) . . . . ?
C24 C25 N21 Fe1 -177.7(3) . . . . ?
C26 C25 N21 Fe1 0.8(4) . . . . ?
C22 C21 N21 C25 -0.2(6) . . . . ?
C22 C21 N21 Fe1 177.0(3) . . . . ?
C28 C27 N22 C26 178.4(4) . . . . ?
C28 C27 N22 Fe1 1.1(6) . . . . ?
C25 C26 N22 C27 180.0(3) . . . . ?
C25 C26 N22 Fe1 -2.5(4) . . . . ?
C8 C9 O1 Fe1 13.2(5) . . . . ?
C10 C9 O1 Fe1 -169.4(2) . . . . ?
C28 C29 O21 Fe1 -5.7(6) . . . . ?
C30 C29 O21 Fe1 171.8(3) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.062

