# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_[Fe(2COOHTz)6](BF4)2_HS
_database_code_depnum_ccdc_archive 'CCDC 2024140'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography University of Vienna
Austria
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Fe1 N24 O12, 2(B1 F4), 2(C2 H3 N1)'
_chemical_formula_sum            'C22 H30 B2 F8 Fe N26 O12'
_chemical_formula_weight         1080.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.6588(7)
_cell_length_b                   10.6588(7)
_cell_length_c                   34.838(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3427.7(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.442
_cell_measurement_theta_min      3.664
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            22250
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1421
_reflns_number_total             1573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+6.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C4-H4
 0.95 with sigma of 0.01
 C5-H4
 2 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.333333 0.666667 0.666667 0.01628(16) Uani 1 6 d S T P . .
C1 C 0.62116(17) 0.70471(17) 0.62482(5) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.686113 0.799667 0.633875 0.028 Uiso 1 1 calc R U . . .
O1 O 0.96433(15) 0.72673(18) 0.54278(4) 0.0429(4) Uani 1 1 d . . . . .
H1A H 0.9812(14) 0.749(3) 0.5198(8) 0.064 Uiso 1 1 calc R U . . .
N1 N 0.65695(14) 0.62404(14) 0.60379(4) 0.0196(3) Uani 1 1 d . . . . .
B B 0.666667 0.333333 0.68335(10) 0.0284(7) Uani 1 3 d S T P . .
N2 N 0.53633(16) 0.49691(16) 0.59690(5) 0.0331(4) Uani 1 1 d . . . . .
C2 C 0.79734(17) 0.64709(18) 0.59174(4) 0.0221(3) Uani 1 1 d . . . . .
H2A H 0.796181 0.553694 0.592711 0.026 Uiso 1 1 calc R U . . .
H2B H 0.872148 0.714263 0.609954 0.026 Uiso 1 1 calc R U . . .
O2 O 0.76161(16) 0.73429(17) 0.53175(4) 0.0408(4) Uani 1 1 d . . . . .
F1 F 0.666667 0.333333 0.72322(6) 0.0496(5) Uani 1 3 d S T P . .
C3 C 0.83756(18) 0.70850(18) 0.55182(5) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.43103(16) 0.50197(16) 0.61331(5) 0.0313(4) Uani 1 1 d . . . . .
F2 F 0.67680(15) 0.46084(13) 0.67082(4) 0.0505(3) Uani 1 1 d . . . . .
C5 C 0.666667 0.333333 0.50451(14) 0.0725(14) Uani 1 3 d DS T P . .
N4 N 0.48097(14) 0.63176(14) 0.63111(4) 0.0215(3) Uani 1 1 d . . . . .
N5 N 0.666667 0.333333 0.53619(12) 0.0722(11) Uani 1 3 d S T P . .
C4 C 0.666667 0.333333 0.4653(3) 0.336(13) Uani 1 3 d DS T P . .
H4 H 0.642(7) 0.398(6) 0.4529(5) 0.19(3) Uiso 1 1 d 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
Fe N4 2.1760(13) 13_566 ?
Fe N4 2.1759(13) . ?
Fe N4 2.1759(13) 3_565 ?
Fe N4 2.1759(13) 15_556 ?
Fe N4 2.1759(13) 14_456 ?
Fe N4 2.1759(13) 2_665 ?
C1 H1 0.9500 . ?
C1 N1 1.323(2) . ?
C1 N4 1.313(2) . ?
O1 H1A 0.83(3) . ?
O1 C3 1.304(2) . ?
N1 N2 1.343(2) . ?
N1 C2 1.452(2) . ?
B F1 1.389(4) . ?
B F2 1.3792(16) . ?
B F2 1.3792(17) 2_655 ?
B F2 1.3792(16) 3_665 ?
N2 N3 1.284(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(2) . ?
O2 C3 1.201(2) . ?
N3 N4 1.3585(19) . ?
C5 N5 1.104(6) . ?
C5 C4 1.366(13) . ?
C4 H4 0.949(10) 3_665 ?
C4 H4 0.949(10) 2_655 ?
C4 H4 0.949(10) . ?

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
N4 Fe N4 90.80(5) 13_566 15_556 ?
N4 Fe N4 89.20(5) 14_456 3_565 ?
N4 Fe N4 89.20(5) 14_456 . ?
N4 Fe N4 90.80(5) 13_566 14_456 ?
N4 Fe N4 180.0 13_566 . ?
N4 Fe N4 90.80(5) 15_556 14_456 ?
N4 Fe N4 180.0 15_556 3_565 ?
N4 Fe N4 89.20(5) 13_566 2_665 ?
N4 Fe N4 90.80(5) 2_665 3_565 ?
N4 Fe N4 89.20(5) 15_556 2_665 ?
N4 Fe N4 89.20(5) 15_556 . ?
N4 Fe N4 180.00(7) 14_456 2_665 ?
N4 Fe N4 90.80(5) 3_565 . ?
N4 Fe N4 89.20(5) 13_566 3_565 ?
N4 Fe N4 90.80(5) 2_665 . ?
N1 C1 H1 125.7 . . ?
N4 C1 H1 125.7 . . ?
N4 C1 N1 108.68(14) . . ?
C3 O1 H1A 109.5 . . ?
C1 N1 N2 108.24(13) . . ?
C1 N1 C2 131.15(14) . . ?
N2 N1 C2 120.30(13) . . ?
F2 B F1 108.44(15) 3_665 . ?
F2 B F1 108.44(15) 2_655 . ?
F2 B F1 108.44(15) . . ?
F2 B F2 110.48(14) 3_665 2_655 ?
F2 B F2 110.48(14) 3_665 . ?
F2 B F2 110.48(14) 2_655 . ?
N3 N2 N1 107.08(13) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 112.72(13) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O1 C3 C2 109.66(14) . . ?
O2 C3 O1 126.32(16) . . ?
O2 C3 C2 124.02(15) . . ?
N2 N3 N4 109.89(13) . . ?
N5 C5 C4 180.0 . . ?
C1 N4 Fe 134.43(11) . . ?
C1 N4 N3 106.10(13) . . ?
N3 N4 Fe 119.04(10) . . ?
C5 C4 H4 117.0(17) . 2_655 ?
C5 C4 H4 117.0(17) . 3_665 ?
C5 C4 H4 117.0(17) . . ?
H4 C4 H4 101(2) 2_655 3_665 ?
H4 C4 H4 101(2) . 2_655 ?
H4 C4 H4 101(2) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.26(19) . . . . ?
C1 N1 C2 C3 -97.2(2) . . . . ?
N1 C1 N4 Fe 172.41(11) . . . . ?
N1 C1 N4 N3 0.33(18) . . . . ?
N1 N2 N3 N4 -0.1(2) . . . . ?
N1 C2 C3 O1 179.92(14) . . . . ?
N1 C2 C3 O2 -0.9(2) . . . . ?
N2 N1 C2 C3 89.96(18) . . . . ?
N2 N3 N4 Fe -173.71(12) . . . . ?
N2 N3 N4 C1 -0.17(19) . . . . ?
C2 N1 N2 N3 174.59(14) . . . . ?
N4 C1 N1 N2 -0.37(18) . . . . ?
N4 C1 N1 C2 -173.87(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(2COOHTz)6](BF4)2_LS
_database_code_depnum_ccdc_archive 'CCDC 2024142'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography University of Vienna
Austria
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Fe1 N24 O12, 2(B1 F4), 2(C2 H3 N1)'
_chemical_formula_sum            'C22 H30 B2 F8 Fe N26 O12'
_chemical_formula_weight         1080.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.4735(5)
_cell_length_b                   10.4735(5)
_cell_length_c                   34.480(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3275.6(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.417
_cell_measurement_theta_min      3.545
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1374
_reflns_number_total             1495
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+7.6104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C4-H4
 0.95 with sigma of 0.01
 C5-H4
 2 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.333333 0.666667 0.666667 0.00853(13) Uani 1 6 d S T P . .
C1 C 0.60903(15) 0.70316(15) 0.62726(4) 0.0115(3) Uani 1 1 d . . . . .
H1 H 0.675094 0.799472 0.636614 0.014 Uiso 1 1 calc R U . . .
O1 O 0.95789(12) 0.72617(14) 0.54335(3) 0.0229(3) Uani 1 1 d . . . . .
H1A H 0.9740(11) 0.747(2) 0.5207(7) 0.034 Uiso 1 1 calc R U . . .
N1 N 0.64474(12) 0.62187(12) 0.60520(3) 0.0106(2) Uani 1 1 d . . . . .
B B 0.666667 0.333333 0.68381(8) 0.0152(6) Uani 1 3 d S T P . .
N2 N 0.52185(13) 0.49208(13) 0.59790(4) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.78787(15) 0.64578(15) 0.59294(4) 0.0118(3) Uani 1 1 d . . . . .
H2A H 0.787316 0.551071 0.594179 0.014 Uiso 1 1 calc R U . . .
H2B H 0.864109 0.715086 0.611169 0.014 Uiso 1 1 calc R U . . .
O2 O 0.74915(13) 0.73118(13) 0.53178(3) 0.0229(3) Uani 1 1 d . . . . .
F1 F 0.666667 0.333333 0.72417(4) 0.0218(3) Uani 1 3 d S T P . .
C3 C 0.82814(16) 0.70694(16) 0.55235(4) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.41465(13) 0.49541(13) 0.61511(4) 0.0146(3) Uani 1 1 d . . . . .
F2 F 0.67276(10) 0.46197(10) 0.67057(3) 0.0216(2) Uani 1 1 d . . . . .
C5 C 0.666667 0.333333 0.50556(10) 0.0391(8) Uani 1 3 d DS T P . .
N4 N 0.46591(13) 0.62705(12) 0.63394(3) 0.0105(2) Uani 1 1 d . . . . .
N5 N 0.666667 0.333333 0.53807(8) 0.0329(6) Uani 1 3 d S T P . .
C4 C 0.666667 0.333333 0.46376(19) 0.158(4) Uani 1 3 d DS T P . .
H4 H 0.674(7) 0.422(3) 0.4542(5) 0.18(2) Uiso 1 1 d 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
Fe N4 1.9874(11) 13_566 ?
Fe N4 1.9874(12) . ?
Fe N4 1.9873(12) 3_565 ?
Fe N4 1.9874(12) 15_556 ?
Fe N4 1.9874(12) 14_456 ?
Fe N4 1.9873(12) 2_665 ?
C1 H1 0.9500 . ?
C1 N1 1.3273(18) . ?
C1 N4 1.3193(18) . ?
O1 H1A 0.81(2) . ?
O1 C3 1.3076(18) . ?
N1 N2 1.3484(16) . ?
N1 C2 1.4536(17) . ?
B F1 1.392(3) . ?
B F2 1.3935(13) 3_665 ?
B F2 1.3935(13) 2_655 ?
B F2 1.3935(13) . ?
N2 N3 1.2859(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5087(19) . ?
O2 C3 1.2091(18) . ?
N3 N4 1.3676(16) . ?
C5 N5 1.121(4) . ?
C5 C4 1.441(7) . ?
C4 H4 0.955(10) 2_655 ?
C4 H4 0.955(10) 3_665 ?
C4 H4 0.955(10) . ?

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
N4 Fe N4 90.94(5) 13_566 15_556 ?
N4 Fe N4 89.06(5) 14_456 3_565 ?
N4 Fe N4 89.06(5) 14_456 . ?
N4 Fe N4 90.94(5) 13_566 14_456 ?
N4 Fe N4 180.00(5) 13_566 . ?
N4 Fe N4 90.94(5) 15_556 14_456 ?
N4 Fe N4 180.0 15_556 3_565 ?
N4 Fe N4 89.06(5) 13_566 2_665 ?
N4 Fe N4 90.94(5) 2_665 3_565 ?
N4 Fe N4 89.06(5) 15_556 2_665 ?
N4 Fe N4 89.06(5) 15_556 . ?
N4 Fe N4 180.00(7) 14_456 2_665 ?
N4 Fe N4 90.94(5) 3_565 . ?
N4 Fe N4 89.06(5) 13_566 3_565 ?
N4 Fe N4 90.94(5) 2_665 . ?
N1 C1 H1 125.9 . . ?
N4 C1 H1 125.9 . . ?
N4 C1 N1 108.18(12) . . ?
C3 O1 H1A 109.5 . . ?
C1 N1 N2 108.69(11) . . ?
C1 N1 C2 130.78(12) . . ?
N2 N1 C2 120.11(11) . . ?
F1 B F2 109.13(12) . . ?
F1 B F2 109.13(12) . 3_665 ?
F1 B F2 109.13(12) . 2_655 ?
F2 B F2 109.81(12) 3_665 . ?
F2 B F2 109.81(12) 2_655 . ?
F2 B F2 109.81(12) 3_665 2_655 ?
N3 N2 N1 107.02(11) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 112.84(11) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
O1 C3 C2 109.51(12) . . ?
O2 C3 O1 126.58(14) . . ?
O2 C3 C2 123.91(13) . . ?
N2 N3 N4 109.79(11) . . ?
N5 C5 C4 180.0 . . ?
C1 N4 Fe 132.41(10) . . ?
C1 N4 N3 106.32(11) . . ?
N3 N4 Fe 121.12(9) . . ?
C5 C4 H4 110.2(13) . 2_655 ?
C5 C4 H4 110.2(13) . 3_665 ?
C5 C4 H4 110.2(13) . . ?
H4 C4 H4 108.7(13) 2_655 3_665 ?
H4 C4 H4 108.7(13) . 2_655 ?
H4 C4 H4 108.7(13) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.13(15) . . . . ?
C1 N1 C2 C3 -99.43(16) . . . . ?
N1 C1 N4 Fe 175.43(9) . . . . ?
N1 C1 N4 N3 0.01(15) . . . . ?
N1 N2 N3 N4 -0.12(15) . . . . ?
N1 C2 C3 O1 179.74(12) . . . . ?
N1 C2 C3 O2 -1.3(2) . . . . ?
N2 N1 C2 C3 88.81(15) . . . . ?
N2 N3 N4 Fe -175.97(9) . . . . ?
N2 N3 N4 C1 0.07(15) . . . . ?
C2 N1 N2 N3 173.55(11) . . . . ?
N4 C1 N1 N2 -0.08(15) . . . . ?
N4 C1 N1 C2 -172.57(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(4COOHTz)6](BF4)2_LS
_database_code_depnum_ccdc_archive 'CCDC 2024141'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography University of Vienna
Austria
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Fe N24 O12, C4 H10 O, 2(B2 F4)'
_chemical_formula_sum            'C34 H58 B2 F8 Fe N24 O13'
_chemical_formula_weight         1240.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'

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

_cell_length_a                   10.530(3)
_cell_length_b                   10.576(3)
_cell_length_c                   13.836(4)
_cell_angle_alpha                75.400(8)
_cell_angle_beta                 73.122(7)
_cell_angle_gamma                64.974(7)
_cell_volume                     1321.2(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             691
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_av_unetI/netI     0.2612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2733
_reflns_number_total             6513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2313
_refine_ls_R_factor_gt           0.0910
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00U(H00C,H00D), C00V(H00E,H00F), C00W(H00H,H00I), C00X(H00J,
 H00K), C00Y(H00L,H00M), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F)
3.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00Q(H00Q)
3.c X=CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.0210(4) Uani 1 2 d S . P . .
O1 O 0.5338(10) 0.4417(10) 0.0318(9) 0.066(3) Uani 0.5 1 d . . P . .
B1 B 0.1427(3) 0.1685(3) 0.5167(2) 0.0217(10) Uani 2.35(2) 1 d . . . . .
F1 F 0.1682(4) 0.1791(4) 0.4107(3) 0.0624(12) Uani 1 1 d . . . . .
C2 C 0.5554(14) 0.5685(10) 0.1235(8) 0.140(5) Uani 1 1 d . . . . .
H2A H 0.546670 0.491894 0.174704 0.168 Uiso 1 1 calc R U . . .
H2B H 0.566753 0.644149 0.140469 0.168 Uiso 1 1 calc R U . . .
N1 N 0.1202(5) 0.6153(5) 0.7042(4) 0.0337(12) Uani 1 1 d . . . . .
O3 O 0.8892(4) 1.0094(4) 0.0782(3) 0.0438(12) Uani 1 1 d . . . . .
F3 F 0.0035(4) 0.1778(4) 0.5588(3) 0.0593(11) Uani 1 1 d . . . . .
N3 N 0.3800(5) 0.8774(5) 0.3151(4) 0.0322(12) Uani 1 1 d . . . . .
N2 N 0.3780(5) 0.7526(5) 0.3574(4) 0.0318(12) Uani 1 1 d . . . . .
F2 F 0.1642(4) 0.2798(4) 0.5418(3) 0.0484(10) Uani 1 1 d . . . . .
O2 O -0.3807(4) 1.0867(5) 0.9680(3) 0.0472(13) Uani 1 1 d . . . . .
H2 H -0.480(7) 1.086(4) 1.009(5) 0.071 Uiso 1 1 calc R U . . .
O004 O 0.0924(4) 0.4978(4) 0.0775(3) 0.0307(10) Uani 1 1 d . . . . .
F4 F 0.2397(4) 0.0401(4) 0.5560(3) 0.0602(12) Uani 1 1 d . . . . .
N007 N 0.3976(4) 0.4618(4) 0.4198(3) 0.0226(11) Uani 1 1 d . . . . .
N008 N 0.4813(4) 0.6844(5) 0.4131(3) 0.0239(11) Uani 1 1 d . . . . .
N00A N 0.2476(5) 0.4639(5) 0.3421(3) 0.0233(11) Uani 1 1 d . . . . .
N00B N 0.3153(4) 0.5955(4) 0.5883(3) 0.0221(11) Uani 1 1 d . . . . .
O00C O -0.3696(4) 0.8976(4) 0.9170(3) 0.0406(11) Uani 1 1 d . . . . .
N00D N 0.4588(5) 0.3508(4) 0.3639(3) 0.0265(11) Uani 1 1 d . . . . .
N00F N 0.3684(5) 0.3531(4) 0.3174(3) 0.0245(11) Uani 1 1 d . . . . .
O00G O -0.1295(4) 0.6457(5) 0.0644(4) 0.0458(13) Uani 1 1 d . . . . .
H00G H -0.138(8) 0.615(8) 0.017(6) 0.09(3) Uiso 1 1 d . . . . .
N00H N 0.1275(4) 0.7435(5) 0.6718(4) 0.0246(11) Uani 1 1 d . . . . .
N00I N 0.4865(4) 0.8886(5) 0.3417(3) 0.0246(11) Uani 1 1 d . . . . .
N00K N 0.2320(5) 0.5267(5) 0.6533(4) 0.0321(12) Uani 1 1 d . . . . .
C00O C 0.2674(6) 0.5276(6) 0.4039(4) 0.0254(13) Uani 1 1 d . . . . .
H00O H 0.197693 0.608804 0.432440 0.031 Uiso 1 1 calc R U . . .
C00P C 0.2476(6) 0.7284(6) 0.6020(4) 0.0266(14) Uani 1 1 d . . . . .
H00P H 0.279877 0.802455 0.567049 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.5466(6) 0.7710(6) 0.4010(4) 0.0260(13) Uani 1 1 d . . . . .
H00Q H 0.625135 0.751772 0.430433 0.031 Uiso 1 1 calc R U . . .
C00R C -0.3165(6) 0.9807(7) 0.9145(5) 0.0331(15) Uani 1 1 d . . . . .
C00S C 0.6487(5) 0.9974(5) 0.2237(4) 0.0266(14) Uani 1 1 d . . . . .
H00A H 0.645625 0.950127 0.171488 0.032 Uiso 1 1 calc R U . . .
H00B H 0.733541 0.935537 0.253455 0.032 Uiso 1 1 calc R U . . .
C00T C -0.0158(6) 0.5973(6) 0.1037(5) 0.0303(14) Uani 1 1 d . . . . .
C00U C 0.5150(5) 1.0185(5) 0.3062(4) 0.0262(13) Uani 1 1 d . . . . .
H00C H 0.525978 1.048848 0.364364 0.031 Uiso 1 1 calc R U . . .
H00D H 0.432419 1.094069 0.279554 0.031 Uiso 1 1 calc R U . . .
C00V C 0.0189(6) 0.8731(6) 0.7113(5) 0.0317(15) Uani 1 1 d . . . . .
H00E H 0.067746 0.923225 0.729401 0.038 Uiso 1 1 calc R U . . .
H00F H -0.032117 0.935956 0.656795 0.038 Uiso 1 1 calc R U . . .
C00W C 0.0977(6) 0.6367(6) 0.2260(4) 0.0317(15) Uani 1 1 d . . . . .
H00H H 0.087211 0.712494 0.261076 0.038 Uiso 1 1 calc R U . . .
H00I H 0.182213 0.624629 0.168794 0.038 Uiso 1 1 calc R U . . .
C00X C 0.6622(6) 1.1375(6) 0.1735(4) 0.0322(15) Uani 1 1 d . . . . .
H00J H 0.576271 1.198326 0.144725 0.039 Uiso 1 1 calc R U . . .
H00K H 0.662928 1.184306 0.226880 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.1223(6) 0.4999(6) 0.3005(4) 0.0275(14) Uani 1 1 d . . . . .
H00L H 0.036919 0.510569 0.356826 0.033 Uiso 1 1 calc R U . . .
H00M H 0.136824 0.422937 0.265072 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.7939(6) 1.1281(6) 0.0897(5) 0.0311(14) Uani 1 1 d . . . . .
C010 C -0.0341(6) 0.6795(6) 0.1844(4) 0.0314(14) Uani 1 1 d . . . . .
H01A H -0.063737 0.780823 0.155243 0.038 Uiso 1 1 calc R U . . .
H01B H -0.112587 0.668376 0.241627 0.038 Uiso 1 1 calc R U . . .
C011 C -0.1770(6) 0.9794(6) 0.8484(5) 0.0359(15) Uani 1 1 d . . . . .
H01C H -0.121680 0.992542 0.889373 0.043 Uiso 1 1 calc R U . . .
H01D H -0.195366 1.060492 0.792717 0.043 Uiso 1 1 calc R U . . .
C012 C -0.0865(6) 0.8453(6) 0.8016(5) 0.0359(15) Uani 1 1 d . . . . .
H01E H -0.036276 0.770515 0.852315 0.043 Uiso 1 1 calc R U . . .
H01F H -0.148797 0.812146 0.781493 0.043 Uiso 1 1 calc R U . . .
O013 O 0.8022(6) 1.2355(5) 0.0318(5) 0.096(2) Uani 1 1 d . . . . .
C014 C 0.5517(11) 0.5697(9) 0.0279(10) 0.101(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 N007 1.962(4) . ?
Fe01 N007 1.962(4) 2_666 ?
Fe01 N008 1.979(5) . ?
Fe01 N008 1.979(5) 2_666 ?
Fe01 N00B 1.969(4) . ?
Fe01 N00B 1.969(4) 2_666 ?
O1 O1 1.369(19) 2_665 ?
O1 C014 1.442(14) 2_665 ?
O1 C014 1.431(13) . ?
B1 F1 1.396(4) . ?
B1 F3 1.381(4) . ?
B1 F2 1.427(4) . ?
B1 F4 1.400(4) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C014 1.331(13) . ?
N1 N00H 1.344(6) . ?
N1 N00K 1.296(6) . ?
O3 C00Z 1.245(6) . ?
N3 N2 1.308(6) . ?
N3 N00I 1.335(6) . ?
N2 N008 1.356(6) . ?
O2 H2 1.03(7) . ?
O2 C00R 1.321(7) . ?
O004 C00T 1.215(6) . ?
N007 N00D 1.385(5) . ?
N007 C00O 1.305(6) . ?
N008 C00Q 1.315(6) . ?
N00A N00F 1.341(6) . ?
N00A C00O 1.319(6) . ?
N00A C00Y 1.456(6) . ?
N00B N00K 1.364(6) . ?
N00B C00P 1.314(6) . ?
O00C C00R 1.215(6) . ?
N00D N00F 1.285(5) . ?
O00G H00G 0.85(7) . ?
O00G C00T 1.308(7) . ?
N00H C00P 1.325(6) . ?
N00H C00V 1.475(6) . ?
N00I C00Q 1.320(7) . ?
N00I C00U 1.463(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C011 1.485(8) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C00U 1.505(7) . ?
C00S C00X 1.517(7) . ?
C00T C010 1.503(8) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00V C012 1.471(8) . ?
C00W H00H 0.9900 . ?
C00W H00I 0.9900 . ?
C00W C00Y 1.520(7) . ?
C00W C010 1.505(7) . ?
C00X H00J 0.9900 . ?
C00X H00K 0.9900 . ?
C00X C00Z 1.512(8) . ?
C00Y H00L 0.9900 . ?
C00Y H00M 0.9900 . ?
C00Z O013 1.234(7) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C012 1.516(7) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Fe01 N007 180.0 . 2_666 ?
N007 Fe01 N008 91.18(17) . . ?
N007 Fe01 N008 88.81(17) 2_666 . ?
N007 Fe01 N008 88.81(17) . 2_666 ?
N007 Fe01 N008 91.19(17) 2_666 2_666 ?
N007 Fe01 N00B 89.39(17) . . ?
N007 Fe01 N00B 90.61(17) . 2_666 ?
N007 Fe01 N00B 89.39(17) 2_666 2_666 ?
N007 Fe01 N00B 90.61(17) 2_666 . ?
N008 Fe01 N008 180.0 2_666 . ?
N00B Fe01 N008 91.45(17) 2_666 . ?
N00B Fe01 N008 88.55(17) 2_666 2_666 ?
N00B Fe01 N008 91.45(17) . 2_666 ?
N00B Fe01 N008 88.55(17) . . ?
N00B Fe01 N00B 180.0(3) . 2_666 ?
O1 O1 C014 61.9(8) 2_665 . ?
O1 O1 C014 61.1(9) 2_665 2_665 ?
C014 O1 C014 123.1(8) . 2_665 ?
F1 B1 F2 109.5(3) . . ?
F1 B1 F4 109.7(3) . . ?
F3 B1 F1 109.6(3) . . ?
F3 B1 F2 109.6(3) . . ?
F3 B1 F4 110.4(3) . . ?
F4 B1 F2 108.0(3) . . ?
H2A C2 H2B 120.0 . . ?
C014 C2 H2A 120.0 . . ?
C014 C2 H2B 120.0 . . ?
N00K N1 N00H 107.5(4) . . ?
N2 N3 N00I 106.9(4) . . ?
N3 N2 N008 109.7(4) . . ?
C00R O2 H2 109.5 . . ?
N00D N007 Fe01 123.6(3) . . ?
C00O N007 Fe01 131.5(4) . . ?
C00O N007 N00D 104.9(4) . . ?
N2 N008 Fe01 121.9(3) . . ?
C00Q N008 Fe01 132.3(4) . . ?
C00Q N008 N2 105.6(5) . . ?
N00F N00A C00Y 121.2(4) . . ?
C00O N00A N00F 108.9(4) . . ?
C00O N00A C00Y 129.9(5) . . ?
N00K N00B Fe01 123.4(3) . . ?
C00P N00B Fe01 131.0(4) . . ?
C00P N00B N00K 105.5(4) . . ?
N00F N00D N007 110.2(4) . . ?
N00D N00F N00A 106.5(4) . . ?
C00T O00G H00G 125(5) . . ?
N1 N00H C00V 123.9(4) . . ?
C00P N00H N1 107.5(4) . . ?
C00P N00H C00V 128.5(5) . . ?
N3 N00I C00U 119.8(4) . . ?
C00Q N00I N3 108.2(4) . . ?
C00Q N00I C00U 132.1(5) . . ?
N1 N00K N00B 109.7(4) . . ?
N007 C00O N00A 109.5(5) . . ?
N007 C00O H00O 125.2 . . ?
N00A C00O H00O 125.2 . . ?
N00B C00P N00H 109.8(5) . . ?
N00B C00P H00P 125.1 . . ?
N00H C00P H00P 125.1 . . ?
N008 C00Q N00I 109.7(5) . . ?
N008 C00Q H00Q 125.2 . . ?
N00I C00Q H00Q 125.2 . . ?
O2 C00R C011 112.5(5) . . ?
O00C C00R O2 123.1(5) . . ?
O00C C00R C011 124.3(6) . . ?
H00A C00S H00B 108.1 . . ?
C00U C00S H00A 109.5 . . ?
C00U C00S H00B 109.5 . . ?
C00U C00S C00X 110.9(4) . . ?
C00X C00S H00A 109.5 . . ?
C00X C00S H00B 109.5 . . ?
O004 C00T O00G 123.7(6) . . ?
O004 C00T C010 124.0(5) . . ?
O00G C00T C010 112.3(5) . . ?
N00I C00U C00S 111.2(4) . . ?
N00I C00U H00C 109.4 . . ?
N00I C00U H00D 109.4 . . ?
C00S C00U H00C 109.4 . . ?
C00S C00U H00D 109.4 . . ?
H00C C00U H00D 108.0 . . ?
N00H C00V H00E 109.0 . . ?
N00H C00V H00F 109.0 . . ?
H00E C00V H00F 107.8 . . ?
C012 C00V N00H 113.0(5) . . ?
C012 C00V H00E 109.0 . . ?
C012 C00V H00F 109.0 . . ?
H00H C00W H00I 108.0 . . ?
C00Y C00W H00H 109.3 . . ?
C00Y C00W H00I 109.3 . . ?
C010 C00W H00H 109.3 . . ?
C010 C00W H00I 109.3 . . ?
C010 C00W C00Y 111.6(5) . . ?
C00S C00X H00J 108.5 . . ?
C00S C00X H00K 108.5 . . ?
H00J C00X H00K 107.5 . . ?
C00Z C00X C00S 115.2(5) . . ?
C00Z C00X H00J 108.5 . . ?
C00Z C00X H00K 108.5 . . ?
N00A C00Y C00W 110.3(4) . . ?
N00A C00Y H00L 109.6 . . ?
N00A C00Y H00M 109.6 . . ?
C00W C00Y H00L 109.6 . . ?
C00W C00Y H00M 109.6 . . ?
H00L C00Y H00M 108.1 . . ?
O3 C00Z C00X 118.2(5) . . ?
O013 C00Z O3 121.6(6) . . ?
O013 C00Z C00X 120.1(5) . . ?
C00T C010 H01A 108.6 . . ?
C00T C010 H01B 108.6 . . ?
C00W C010 C00T 114.7(5) . . ?
C00W C010 H01A 108.6 . . ?
C00W C010 H01B 108.6 . . ?
H01A C010 H01B 107.6 . . ?
C00R C011 H01C 108.7 . . ?
C00R C011 H01D 108.7 . . ?
C00R C011 C012 114.3(5) . . ?
H01C C011 H01D 107.6 . . ?
C012 C011 H01C 108.7 . . ?
C012 C011 H01D 108.7 . . ?
C00V C012 C011 109.5(5) . . ?
C00V C012 H01E 109.8 . . ?
C00V C012 H01F 109.8 . . ?
C011 C012 H01E 109.8 . . ?
C011 C012 H01F 109.8 . . ?
H01E C012 H01F 108.2 . . ?
O1 C014 O1 56.9(8) . 2_665 ?
C2 C014 O1 142.1(12) . 2_665 ?
C2 C014 O1 104.1(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
Fe01 N007 N00D N00F -178.6(3) . . . . ?
Fe01 N007 C00O N00A 178.6(4) . . . . ?
Fe01 N008 C00Q N00I -173.6(4) . . . . ?
Fe01 N00B N00K N1 177.5(3) . . . . ?
Fe01 N00B C00P N00H -178.1(3) . . . . ?
O1 O1 C014 C2 143.9(12) 2_665 . . . ?
N1 N00H C00P N00B 0.8(6) . . . . ?
N1 N00H C00V C012 9.3(7) . . . . ?
N3 N2 N008 Fe01 173.8(3) . . . . ?
N3 N2 N008 C00Q -1.3(6) . . . . ?
N3 N00I C00Q N008 0.0(6) . . . . ?
N3 N00I C00U C00S -106.4(5) . . . . ?
N2 N3 N00I C00Q -0.8(6) . . . . ?
N2 N3 N00I C00U -179.5(4) . . . . ?
N2 N008 C00Q N00I 0.8(6) . . . . ?
O2 C00R C011 C012 168.8(5) . . . . ?
O004 C00T C010 C00W 4.6(9) . . . . ?
N007 N00D N00F N00A -0.3(6) . . . . ?
O00C C00R C011 C012 -14.0(9) . . . . ?
N00D N007 C00O N00A -0.4(6) . . . . ?
N00F N00A C00O N007 0.2(6) . . . . ?
N00F N00A C00Y C00W -110.6(5) . . . . ?
O00G C00T C010 C00W -175.0(5) . . . . ?
N00H N1 N00K N00B 1.3(6) . . . . ?
N00H C00V C012 C011 169.9(4) . . . . ?
N00I N3 N2 N008 1.3(6) . . . . ?
N00K N1 N00H C00P -1.3(6) . . . . ?
N00K N1 N00H C00V 179.7(5) . . . . ?
N00K N00B C00P N00H -0.1(6) . . . . ?
C00O N007 N00D N00F 0.4(6) . . . . ?
C00O N00A N00F N00D 0.0(6) . . . . ?
C00O N00A C00Y C00W 67.7(7) . . . . ?
C00P N00B N00K N1 -0.8(6) . . . . ?
C00P N00H C00V C012 -169.4(5) . . . . ?
C00Q N00I C00U C00S 75.2(7) . . . . ?
C00R C011 C012 C00V 159.2(5) . . . . ?
C00S C00X C00Z O3 -10.2(8) . . . . ?
C00S C00X C00Z O013 166.7(6) . . . . ?
C00U N00I C00Q N008 178.5(5) . . . . ?
C00U C00S C00X C00Z 179.6(5) . . . . ?
C00V N00H C00P N00B 179.7(5) . . . . ?
C00X C00S C00U N00I 169.3(4) . . . . ?
C00Y N00A N00F N00D 178.7(4) . . . . ?
C00Y N00A C00O N007 -178.3(5) . . . . ?
C00Y C00W C010 C00T -76.5(6) . . . . ?
C010 C00W C00Y N00A -178.0(5) . . . . ?
C014 O1 C014 O1 0.002(2) 2_665 . . 2_665 ?
C014 O1 C014 C2 143.9(12) 2_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(4COOHTz)6](BF4)2_HS
_database_code_depnum_ccdc_archive 'CCDC 2024143'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography, University of Vienna
Austria
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Fe N24 O12, C4 H10 O, 2(B2 F4)'
_chemical_formula_sum            'C34 H58 B2 F8 Fe N24 O13'
_chemical_formula_weight         1240.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.630(3)
_cell_length_b                   10.971(3)
_cell_length_c                   14.235(4)
_cell_angle_alpha                74.796(6)
_cell_angle_beta                 71.624(6)
_cell_angle_gamma                63.563(6)
_cell_volume                     1396.1(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.613
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             653
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_unetI/netI     0.1853
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2942
_reflns_number_total             6916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.871
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.1327
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          3.691
_refine_ls_shift/su_mean         0.347
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1525P)²+9.1185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3257
_refine_ls_wR_factor_ref         0.3963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(C3A')=Sof(H3A')=FVAR(1)
 Sof(C3A)=Sof(H3AA)=FVAR(2)
 Sof(F3)=Sof(F2')=1-FVAR(3)
 Sof(F3')=Sof(F2)=FVAR(3)
3.a Riding coordinates:
 C6(H6,H3), C7(H7A,H7B,H7C)
3.b Ternary CH refined with riding coordinates:
 C2A(H2AA), C3A'(H3A'), C3A(H3AA)
3.c Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2(H2A,H2B), C4(H4A,H4B), C3B(H3BA,H3BB), C3(H3A,H3B),
 C4B(H4BA,H4BB)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1C), C1B(H1BA)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.0320(5) Uani 1 2 d S . P . .
O1 O -0.1278(7) 0.6450(8) 0.0633(6) 0.068(2) Uani 1 1 d . . . . .
H1 H -0.104952 0.618845 0.009114 0.102 Uiso 1 1 calc R U . . .
B1 B 0.1438(6) 0.1576(6) 0.5314(4) 0.0014(10) Uani 1 1 d . . . . .
N2B N 0.6185(10) 0.1193(9) 0.6937(7) 0.065(3) Uani 1 1 d . . . . .
O1A O 1.3990(19) -0.0935(16) 0.0345(11) 0.220(10) Uani 1 1 d . . . . .
H1A H 1.425099 -0.165365 0.072856 0.330 Uiso 1 1 calc R U . . .
N3B N 0.6194(9) 0.2400(9) 0.6507(7) 0.062(2) Uani 1 1 d . . . . .
O2 O 0.0935(7) 0.4988(7) 0.0726(5) 0.0524(17) Uani 1 1 d . . . . .
C1A C 0.7869(11) 0.2658(10) 0.3920(7) 0.052(2) Uani 1 1 d . . . . .
O2A O 1.355(3) 0.0992(16) 0.0803(11) 0.206(13) Uani 1 1 d . . . . .
N4 N 0.3883(7) 0.4594(7) 0.4159(5) 0.0403(16) Uani 1 1 d . . . . .
N1A N 0.9000(9) 0.2563(8) 0.3180(6) 0.055(2) Uani 1 1 d . . . . .
O1B O 0.1180(7) -0.0060(7) 0.9265(6) 0.061(2) Uani 1 1 d . . . . .
N4A N 0.7080(8) 0.3962(7) 0.4026(5) 0.0404(16) Uani 1 1 d . . . . .
N2A N 0.8913(10) 0.3838(10) 0.2794(8) 0.082(3) Uani 1 1 d . . . . .
N1B N 0.5185(7) 0.1039(7) 0.6641(5) 0.0404(17) Uani 1 1 d . . . . .
N4B N 0.5241(7) 0.3006(7) 0.5919(5) 0.0392(16) Uani 1 1 d . . . . .
N1 N 0.2402(7) 0.4660(7) 0.3396(5) 0.0393(16) Uani 1 1 d . . . . .
N3 N 0.4533(8) 0.3509(8) 0.3621(6) 0.0472(19) Uani 1 1 d . . . . .
N2 N 0.3630(8) 0.3543(8) 0.3173(6) 0.0487(19) Uani 1 1 d . . . . .
C1 C 0.2582(9) 0.5276(9) 0.3988(6) 0.0396(19) Uani 1 1 d . . . . .
H1C H 0.189429 0.607363 0.424651 0.047 Uiso 1 1 calc R U . . .
N3A N 0.7768(9) 0.4695(9) 0.3332(7) 0.069(3) Uani 1 1 d . . . . .
C1B C 0.4657(9) 0.2131(9) 0.5994(7) 0.043(2) Uani 1 1 d . . . . .
H1BA H 0.398535 0.226356 0.564848 0.052 Uiso 1 1 calc R U . . .
C2B C 0.4935(10) -0.0221(9) 0.6994(7) 0.047(2) Uani 1 1 d . . . . .
H2BA H 0.576041 -0.094191 0.723305 0.056 Uiso 1 1 calc R U . . .
H2BB H 0.483256 -0.050987 0.644356 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1182(10) 0.5037(9) 0.2953(7) 0.044(2) Uani 1 1 d . . . . .
H2A H 0.030196 0.520805 0.347512 0.053 Uiso 1 1 calc R U . . .
H2B H 0.133325 0.427869 0.264303 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0314(10) 0.6778(9) 0.1762(7) 0.047(2) Uani 1 1 d . . . . .
H4A H -0.112577 0.674486 0.230801 0.056 Uiso 1 1 calc R U . . .
H4B H -0.054768 0.772982 0.145571 0.056 Uiso 1 1 calc R U . . .
C5 C -0.0132(10) 0.5959(10) 0.1006(7) 0.048(2) Uani 1 1 d . . . . .
C3B C 0.3595(10) -0.0017(9) 0.7825(7) 0.048(2) Uani 1 1 d . . . . .
H3BA H 0.361799 0.043192 0.831913 0.058 Uiso 1 1 calc R U . . .
H3BB H 0.275121 0.057716 0.755633 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1018(11) 0.6285(10) 0.2191(7) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.187487 0.608813 0.164889 0.059 Uiso 1 1 calc R U . . .
H3B H 0.094331 0.701931 0.249174 0.059 Uiso 1 1 calc R U . . .
C4B C 0.3478(11) -0.1361(10) 0.8319(8) 0.062(3) Uani 1 1 d . . . . .
H4BA H 0.430560 -0.193362 0.860951 0.074 Uiso 1 1 calc R U . . .
H4BB H 0.351396 -0.182764 0.781313 0.074 Uiso 1 1 calc R U . . .
C5A C 1.319(4) 0.008(3) 0.0855(19) 0.201(19) Uani 1 1 d . . . . .
O2B O 0.2011(13) -0.2267(10) 0.9716(10) 0.183(7) Uani 1 1 d . . . . .
C5B C 0.2107(13) -0.1222(12) 0.9133(9) 0.083(4) Uani 1 1 d . . . . .
C2A C 1.0158(17) 0.1335(14) 0.2772(12) 0.113(6) Uani 1 1 d . . . . .
H2AA H 1.049964 0.053732 0.327308 0.136 Uiso 1 1 calc R U . . .
O3 O 0.5367(19) 0.4434(19) 0.0255(17) 0.078(10) Uani 0.45(3) 1 d . . . . .
C3A' C 1.1209(19) 0.1505(18) 0.1965(14) 0.049(7) Uani 0.51(3) 1 d . . P . .
H3A' H 1.131303 0.236309 0.161262 0.059 Uiso 0.51(3) 1 calc R U P . .
C3A C 1.017(2) 0.106(3) 0.1990(17) 0.094(11) Uani 0.63(4) 1 d . . P . .
H3AA H 0.939393 0.158458 0.162972 0.112 Uiso 0.63(4) 1 calc R U P . .
C4A C 1.175(3) 0.002(2) 0.1492(15) 0.24(2) Uani 1.25(6) 1 d . . . . .
F1 F 0.1775(14) 0.2543(13) 0.5510(10) 0.169(5) Uani 1 1 d . . . . .
F3 F 0.0044(19) 0.1688(18) 0.578(2) 0.125(11) Uani 0.57(3) 1 d . . P A 2
F4 F 0.2360(15) 0.0408(14) 0.5279(14) 0.233(8) Uani 1 1 d . . . . .
F2' F 0.152(3) 0.187(3) 0.4259(15) 0.144(11) Uani 0.57(3) 1 d . . P A 2
C6 C 0.547(3) 0.555(3) 0.045(2) 0.178(12) Uani 1 1 d . . . . .
H6 H 0.617719 0.555075 -0.005009 0.213 Uiso 1 1 d R U . . .
H3 H 0.472688 0.549735 0.036911 0.213 Uiso 1 1 d R U . . .
C7 C 0.567(5) 0.551(4) 0.122(3) 0.35(3) Uani 1 1 d . . . . .
H7A H 0.479454 0.549968 0.169342 0.526 Uiso 1 1 d R U . . .
H7B H 0.648074 0.474428 0.142392 0.526 Uiso 1 1 d R U . . .
H7C H 0.575224 0.635228 0.119862 0.526 Uiso 1 1 d R U . . .
H1AA H 0.74(2) 0.16(2) 0.440(16) 0.20(9) Uiso 1 1 d . . . . .
F3' F 0.111(6) 0.109(5) 0.636(2) 0.21(2) Uani 0.43(3) 1 d . . P A 1
F2 F 0.062(4) 0.239(4) 0.483(3) 0.181(16) Uani 0.43(3) 1 d . . P A 1
H1B H 0.061(17) -0.02(2) 0.998(16) 0.15(7) Uiso 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
Fe1 N4 2.165(7) . ?
Fe1 N4 2.165(7) 2_666 ?
Fe1 N4A 2.182(7) . ?
Fe1 N4A 2.182(7) 2_666 ?
Fe1 N4B 2.185(7) 2_666 ?
Fe1 N4B 2.185(7) . ?
O1 H1 0.8200 . ?
O1 C5 1.315(10) . ?
B1 F1 1.375(12) . ?
B1 F3 1.382(16) . ?
B1 F4 1.220(13) . ?
B1 F2' 1.43(2) . ?
B1 F3' 1.43(3) . ?
B1 F2 1.18(3) . ?
N2B N3B 1.307(11) . ?
N2B N1B 1.348(10) . ?
O1A H1A 0.8201 . ?
O1A C5A 1.30(2) . ?
N3B N4B 1.346(10) . ?
O2 C5 1.201(11) . ?
C1A N1A 1.309(12) . ?
C1A N4A 1.318(11) . ?
C1A H1AA 1.4(2) . ?
O2A C5A 1.19(5) . ?
N4 N3 1.376(10) . ?
N4 C1 1.315(10) . ?
N1A N2A 1.335(12) . ?
N1A C2A 1.467(13) . ?
O1B C5B 1.233(12) . ?
O1B H1B 1.0(2) . ?
N4A N3A 1.345(10) . ?
N2A N3A 1.313(12) . ?
N1B C1B 1.321(11) . ?
N1B C2B 1.453(10) . ?
N4B C1B 1.324(11) . ?
N1 N2 1.350(10) . ?
N1 C1 1.311(11) . ?
N1 C2 1.467(10) . ?
N3 N2 1.292(10) . ?
C1 H1C 0.9300 . ?
C1B H1BA 0.9300 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.507(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.486(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.491(13) . ?
C4 C3 1.537(12) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.499(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B C5B 1.523(14) . ?
C5A C4A 1.54(6) . ?
O2B C5B 1.251(13) . ?
C2A H2AA 0.9800 . ?
C2A C3A' 1.37(2) . ?
C2A C3A 1.22(2) . ?
O3 O3 1.30(3) 2_665 ?
O3 C6 1.53(4) 2_665 ?
O3 C6 1.38(4) . ?
O3 H3 1.0828 . ?
O3 H3 0.90(4) 2_665 ?
C3A' H3A' 0.9800 . ?
C3A' C3A 1.38(3) . ?
C3A' C4A 1.71(3) . ?
C3A H3AA 0.9800 . ?
C3A C4A 1.61(3) . ?
F4 F3' 1.77(4) . ?
C6 H6 0.8599 . ?
C6 H3 0.8601 . ?
C6 C7 1.17(4) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9599 . ?
C7 H7C 0.9600 . ?

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
N4 Fe1 N4 180.0 . 2_666 ?
N4 Fe1 N4A 91.1(3) . . ?
N4 Fe1 N4A 88.9(3) 2_666 . ?
N4 Fe1 N4A 88.9(3) . 2_666 ?
N4 Fe1 N4A 91.1(3) 2_666 2_666 ?
N4 Fe1 N4B 91.9(3) . 2_666 ?
N4 Fe1 N4B 88.1(3) . . ?
N4 Fe1 N4B 91.9(3) 2_666 . ?
N4 Fe1 N4B 88.1(3) 2_666 2_666 ?
N4A Fe1 N4A 180.0 2_666 . ?
N4B Fe1 N4A 88.0(3) . . ?
N4B Fe1 N4A 88.0(3) 2_666 2_666 ?
N4B Fe1 N4A 92.0(3) 2_666 . ?
N4B Fe1 N4A 92.0(3) . 2_666 ?
N4B Fe1 N4B 180.0 2_666 . ?
C5 O1 H1 109.6 . . ?
F1 B1 F2' 104.9(10) . . ?
F1 B1 F3' 90.0(17) . . ?
F3 B1 F1 113.6(10) . . ?
F3 B1 F2' 106.4(15) . . ?
F4 B1 F1 118.1(11) . . ?
F4 B1 F3 116.0(11) . . ?
F4 B1 F2' 94.3(16) . . ?
F4 B1 F3' 83(2) . . ?
F4 B1 F2 137(2) . . ?
F2 B1 F1 94(2) . . ?
F2 B1 F3' 127(3) . . ?
N3B N2B N1B 107.1(7) . . ?
C5A O1A H1A 108.9 . . ?
N2B N3B N4B 109.4(7) . . ?
N1A C1A N4A 109.5(9) . . ?
N1A C1A H1AA 127(9) . . ?
N4A C1A H1AA 123(9) . . ?
N3 N4 Fe1 122.7(5) . . ?
C1 N4 Fe1 131.5(6) . . ?
C1 N4 N3 105.7(7) . . ?
C1A N1A N2A 107.5(8) . . ?
C1A N1A C2A 129.2(10) . . ?
N2A N1A C2A 123.2(9) . . ?
C5B O1B H1B 102(10) . . ?
C1A N4A Fe1 132.8(6) . . ?
C1A N4A N3A 106.7(7) . . ?
N3A N4A Fe1 120.4(6) . . ?
N3A N2A N1A 108.1(8) . . ?
N2B N1B C2B 119.9(7) . . ?
C1B N1B N2B 107.9(7) . . ?
C1B N1B C2B 132.1(8) . . ?
N3B N4B Fe1 121.2(5) . . ?
C1B N4B Fe1 132.1(6) . . ?
C1B N4B N3B 106.6(7) . . ?
N2 N1 C2 120.8(7) . . ?
C1 N1 N2 108.3(7) . . ?
C1 N1 C2 130.8(8) . . ?
N2 N3 N4 109.2(7) . . ?
N3 N2 N1 107.2(7) . . ?
N4 C1 H1C 125.3 . . ?
N1 C1 N4 109.6(8) . . ?
N1 C1 H1C 125.2 . . ?
N2A N3A N4A 108.0(8) . . ?
N1B C1B N4B 108.9(8) . . ?
N1B C1B H1BA 125.6 . . ?
N4B C1B H1BA 125.6 . . ?
N1B C2B H2BA 109.4 . . ?
N1B C2B H2BB 109.3 . . ?
N1B C2B C3B 111.2(7) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.3 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.2(7) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.5 . . ?
C5 C4 C3 114.4(8) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.6 . . ?
O1 C5 C4 112.1(8) . . ?
O2 C5 O1 122.2(9) . . ?
O2 C5 C4 125.7(8) . . ?
C2B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.4 . . ?
H3BA C3B H3BB 108.0 . . ?
C4B C3B C2B 111.4(7) . . ?
C4B C3B H3BA 109.3 . . ?
C4B C3B H3BB 109.4 . . ?
C2 C3 C4 112.9(8) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3B C4B H4BA 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
C3B C4B C5B 114.1(8) . . ?
H4BA C4B H4BB 107.6 . . ?
C5B C4B H4BA 108.8 . . ?
C5B C4B H4BB 108.8 . . ?
O1A C5A C4A 114(4) . . ?
O2A C5A O1A 122(4) . . ?
O2A C5A C4A 124(2) . . ?
O1B C5B C4B 118.7(9) . . ?
O1B C5B O2B 121.4(10) . . ?
O2B C5B C4B 119.5(10) . . ?
N1A C2A H2AA 114.8 . . ?
C3A' C2A N1A 118.3(13) . . ?
C3A' C2A H2AA 114.9 . . ?
C3A C2A N1A 120.2(18) . . ?
C3A C2A H2AA 115.1 . . ?
C3A C2A C3A' 64.3(15) . . ?
O3 O3 C6 69(2) 2_665 . ?
O3 O3 C6 58(2) 2_665 2_665 ?
O3 O3 H3 55(2) 2_665 2_665 ?
O3 O3 H3 43.4 2_665 . ?
C6 O3 C6 127(2) . 2_665 ?
C6 O3 H3 38.5 . . ?
C6 O3 H3 115(3) . 2_665 ?
C6 O3 H3 95.1 2_665 . ?
C6 O3 H3 29.1(14) 2_665 2_665 ?
H3 O3 H3 98.6 . 2_665 ?
C2A C3A' H3A' 128.2 . . ?
C2A C3A' C3A 52.8(12) . . ?
C2A C3A' C4A 98.8(17) . . ?
C3A C3A' H3A' 128.1 . . ?
C3A C3A' C4A 61.5(16) . . ?
C4A C3A' H3A' 128.1 . . ?
C2A C3A C3A' 62.8(15) . . ?
C2A C3A H3AA 123.3 . . ?
C2A C3A C4A 111.4(17) . . ?
C3A' C3A H3AA 123.4 . . ?
C3A' C3A C4A 69.4(17) . . ?
C4A C3A H3AA 123.5 . . ?
C5A C4A C3A' 94(2) . . ?
C5A C4A C3A 138(3) . . ?
C3A C4A C3A' 49.1(11) . . ?
B1 F4 F3' 53.5(16) . . ?
O3 C6 O3 53(2) . 2_665 ?
O3 C6 H6 94.9 . . ?
O3 C6 H6 89.5 2_665 . ?
O3 C6 H3 51.6 . . ?
O3 C6 H3 30.8 2_665 . ?
H6 C6 H3 120.0 . . ?
C7 C6 O3 156(3) . 2_665 ?
C7 C6 O3 119(3) . . ?
C7 C6 H6 114.6 . . ?
C7 C6 H3 125.1 . . ?
C6 C7 H7A 104.1 . . ?
C6 C7 H7B 117.4 . . ?
C6 C7 H7C 106.6 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B1 F3' F4 43.2(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
Fe1 N4 N3 N2 -178.0(6) . . . . ?
Fe1 N4 C1 N1 177.2(5) . . . . ?
Fe1 N4A N3A N2A -174.3(7) . . . . ?
Fe1 N4B C1B N1B 178.1(6) . . . . ?
N2B N3B N4B Fe1 -176.7(7) . . . . ?
N2B N3B N4B C1B -0.6(11) . . . . ?
N2B N1B C1B N4B -3.5(10) . . . . ?
N2B N1B C2B C3B 101.6(10) . . . . ?
O1A C5A C4A C3A' 179.7(15) . . . . ?
O1A C5A C4A C3A -157(2) . . . . ?
N3B N2B N1B C1B 3.1(11) . . . . ?
N3B N2B N1B C2B 179.5(8) . . . . ?
N3B N4B C1B N1B 2.6(10) . . . . ?
C1A N1A N2A N3A 3.0(13) . . . . ?
C1A N1A C2A C3A' 177.8(16) . . . . ?
C1A N1A C2A C3A 103(2) . . . . ?
C1A N4A N3A N2A 2.9(12) . . . . ?
O2A C5A C4A C3A' -3(3) . . . . ?
O2A C5A C4A C3A 21(4) . . . . ?
N4 N3 N2 N1 1.3(9) . . . . ?
N1A C1A N4A Fe1 175.7(6) . . . . ?
N1A C1A N4A N3A -1.0(12) . . . . ?
N1A N2A N3A N4A -3.7(13) . . . . ?
N1A C2A C3A' C3A -112(2) . . . . ?
N1A C2A C3A' C4A -155.6(15) . . . . ?
N1A C2A C3A C3A' 109.3(18) . . . . ?
N1A C2A C3A C4A 160.5(19) . . . . ?
N4A C1A N1A N2A -1.2(12) . . . . ?
N4A C1A N1A C2A -178.4(13) . . . . ?
N2A N1A C2A C3A' 1(3) . . . . ?
N2A N1A C2A C3A -74(3) . . . . ?
N1B N2B N3B N4B -1.6(12) . . . . ?
N1B C2B C3B C4B -169.5(9) . . . . ?
N1 C2 C3 C4 -175.9(8) . . . . ?
N3 N4 C1 N1 1.0(9) . . . . ?
N2 N1 C1 N4 -0.2(10) . . . . ?
N2 N1 C2 C3 -107.9(9) . . . . ?
C1 N4 N3 N2 -1.4(9) . . . . ?
C1 N1 N2 N3 -0.7(9) . . . . ?
C1 N1 C2 C3 68.6(12) . . . . ?
C1B N1B C2B C3B -83.1(12) . . . . ?
C2B N1B C1B N4B -179.3(8) . . . . ?
C2B C3B C4B C5B -177.1(10) . . . . ?
C2 N1 N2 N3 176.5(7) . . . . ?
C2 N1 C1 N4 -177.1(8) . . . . ?
C5 C4 C3 C2 -77.5(11) . . . . ?
C3B C4B C5B O1B 5.7(19) . . . . ?
C3B C4B C5B O2B -167.1(15) . . . . ?
C3 C4 C5 O1 -177.6(8) . . . . ?
C3 C4 C5 O2 0.1(14) . . . . ?
C2A N1A N2A N3A -179.6(13) . . . . ?
C2A C3A' C3A C4A -129.1(18) . . . . ?
C2A C3A' C4A C5A -161.9(16) . . . . ?
C2A C3A' C4A C3A 38.8(15) . . . . ?
C2A C3A C4A C5A -80(3) . . . . ?
C2A C3A C4A C3A' -47.8(19) . . . . ?
O3 O3 C6 C7 153(4) 2_665 . . . ?
C3A' C2A C3A C4A 51(2) . . . . ?
C3A' C3A C4A C5A -32(3) . . . . ?
C3A C2A C3A' C4A -43.6(16) . . . . ?
C3A C3A' C4A C5A 159.4(19) . . . . ?
C4A C3A' C3A C2A 129.1(18) . . . . ?
F1 B1 F4 F3' 86(2) . . . . ?
F1 B1 F3' F4 -118.3(11) . . . . ?
C6 O3 C6 O3 -0.001(2) 2_665 . . 2_665 ?
C6 O3 C6 C7 153(4) 2_665 . . . ?
F2 B1 F4 F3' -140(3) . . . . ?
F2 B1 F3' F4 147(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(2COOHTz)6](ClO4)2_HS
_database_code_depnum_ccdc_archive 'CCDC 2024146'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography University of Vienna
Austria
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Fe1 N24 O12, 2(Cl1 O4), 2(C2 H3 N1)'
_chemical_formula_sum            'C22 H30 Cl2 Fe N26 O20'
_chemical_formula_weight         1105.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.747(3)
_cell_length_b                   10.747(3)
_cell_length_c                   34.689(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3470(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      21.684
_cell_measurement_theta_min      2.483
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            27060
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1389
_reflns_number_total             1935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+10.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C4-H4
 0.95 with sigma of 0.01
 C5-H4
 1.8 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.333333 0.666667 0.666667 0.0165(3) Uani 1 6 d S T P . .
C1 C 0.6167(3) 0.7015(3) 0.62401(9) 0.0251(7) Uani 1 1 d . . . . .
H1 H 0.680870 0.796554 0.632565 0.030 Uiso 1 1 calc R U . . .
O1 O 0.9612(3) 0.7277(3) 0.54290(8) 0.0479(8) Uani 1 1 d . . . . .
H1A H 0.987(3) 0.767(6) 0.5166(15) 0.072 Uiso 1 1 calc R U . . .
N1 N 0.6526(3) 0.6204(3) 0.60315(7) 0.0203(5) Uani 1 1 d . . . . .
Cl Cl 0.666667 0.333333 0.68410(4) 0.0273(3) Uani 1 3 d S T P . .
N2 N 0.5324(3) 0.4935(3) 0.59696(9) 0.0329(7) Uani 1 1 d . . . . .
C2 C 0.7910(3) 0.6423(3) 0.59122(9) 0.0240(6) Uani 1 1 d . . . . .
H2A H 0.787775 0.548658 0.591023 0.029 Uiso 1 1 calc R U . . .
H2B H 0.864491 0.704934 0.610237 0.029 Uiso 1 1 calc R U . . .
O2 O 0.7629(3) 0.7404(3) 0.53186(7) 0.0454(7) Uani 1 1 d . . . . .
O3 O 0.666667 0.333333 0.72541(12) 0.0408(11) Uani 1 3 d S T P . .
C3 C 0.8346(4) 0.7096(4) 0.55189(9) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.4286(3) 0.4985(3) 0.61358(9) 0.0320(7) Uani 1 1 d . . . . .
O4 O 0.6827(3) 0.4662(3) 0.67083(8) 0.0494(8) Uani 1 1 d . . . . .
C5 C 0.666667 0.333333 0.5043(3) 0.090(3) Uani 1 3 d DS T P . .
N4 N 0.4781(3) 0.6286(3) 0.63082(7) 0.0206(5) Uani 1 1 d . . . . .
N5 N 0.666667 0.333333 0.5356(2) 0.085(3) Uani 1 3 d S T P . .
C4 C 0.666667 0.333333 0.4733(8) 0.58(5) Uani 1 3 d DS T P . .
H4 H 0.700(5) 0.419(3) 0.4585(6) 0.050(14) Uiso 1 1 d 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
Fe N4 2.184(2) 13_566 ?
Fe N4 2.184(2) . ?
Fe N4 2.184(2) 3_565 ?
Fe N4 2.184(2) 15_556 ?
Fe N4 2.184(2) 14_456 ?
Fe N4 2.184(2) 2_665 ?
C1 H1 0.9500 . ?
C1 N1 1.330(4) . ?
C1 N4 1.313(4) . ?
O1 H1A 0.99(5) . ?
O1 C3 1.312(4) . ?
N1 N2 1.347(4) . ?
N1 C2 1.445(4) . ?
Cl O3 1.433(4) . ?
Cl O4 1.427(3) . ?
Cl O4 1.427(3) 2_655 ?
Cl O4 1.427(3) 3_665 ?
N2 N3 1.281(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.505(4) . ?
O2 C3 1.200(4) . ?
N3 N4 1.361(3) . ?
C5 N5 1.084(12) . ?
C5 C4 1.08(3) . ?
C4 H4 0.956(10) 2_655 ?
C4 H4 0.956(10) 3_665 ?
C4 H4 0.956(10) . ?

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
N4 Fe N4 90.78(9) 13_566 15_556 ?
N4 Fe N4 89.22(9) 14_456 3_565 ?
N4 Fe N4 89.22(9) 14_456 . ?
N4 Fe N4 90.78(9) 13_566 14_456 ?
N4 Fe N4 180.0 13_566 . ?
N4 Fe N4 90.78(9) 15_556 14_456 ?
N4 Fe N4 180.0 15_556 3_565 ?
N4 Fe N4 89.22(9) 13_566 2_665 ?
N4 Fe N4 90.78(9) 2_665 3_565 ?
N4 Fe N4 89.22(9) 15_556 2_665 ?
N4 Fe N4 89.22(9) 15_556 . ?
N4 Fe N4 180.00(13) 14_456 2_665 ?
N4 Fe N4 90.78(9) 3_565 . ?
N4 Fe N4 89.22(9) 13_566 3_565 ?
N4 Fe N4 90.78(9) 2_665 . ?
N1 C1 H1 125.6 . . ?
N4 C1 H1 125.6 . . ?
N4 C1 N1 108.8(3) . . ?
C3 O1 H1A 109.5 . . ?
C1 N1 N2 107.8(2) . . ?
C1 N1 C2 131.4(3) . . ?
N2 N1 C2 120.5(2) . . ?
O4 Cl O3 108.82(13) 3_665 . ?
O4 Cl O3 108.82(13) 2_655 . ?
O4 Cl O3 108.82(13) . . ?
O4 Cl O4 110.11(13) 3_665 2_655 ?
O4 Cl O4 110.11(13) 3_665 . ?
O4 Cl O4 110.11(13) 2_655 . ?
N3 N2 N1 107.5(2) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.7(2) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O1 C3 C2 109.7(3) . . ?
O2 C3 O1 125.7(3) . . ?
O2 C3 C2 124.7(3) . . ?
N2 N3 N4 109.9(2) . . ?
C4 C5 N5 180.0 . . ?
C1 N4 Fe 133.9(2) . . ?
C1 N4 N3 106.1(2) . . ?
N3 N4 Fe 119.59(18) . . ?
C5 C4 H4 122(3) . 2_655 ?
C5 C4 H4 122(3) . 3_665 ?
C5 C4 H4 122(3) . . ?
H4 C4 H4 94(4) 2_655 3_665 ?
H4 C4 H4 94(4) . 2_655 ?
H4 C4 H4 94(4) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -0.1(4) . . . . ?
C1 N1 C2 C3 -93.8(4) . . . . ?
N1 C1 N4 Fe 172.6(2) . . . . ?
N1 C1 N4 N3 0.3(3) . . . . ?
N1 N2 N3 N4 0.3(4) . . . . ?
N1 C2 C3 O1 179.5(3) . . . . ?
N1 C2 C3 O2 -1.2(5) . . . . ?
N2 N1 C2 C3 94.1(3) . . . . ?
N2 N3 N4 Fe -174.0(2) . . . . ?
N2 N3 N4 C1 -0.4(4) . . . . ?
C2 N1 N2 N3 173.6(3) . . . . ?
N4 C1 N1 N2 -0.1(3) . . . . ?
N4 C1 N1 C2 -172.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(4COOHTz)6](ClO4)2_HS
_database_code_depnum_ccdc_archive 'CCDC 2024144'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography, University of Vienna
Austria
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Fe N24 O12, 2(Cl O4), C4 H10 O'
_chemical_formula_sum            'C34 H58 Cl2 Fe N24 O21'
_chemical_formula_weight         1265.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6262(13)
_cell_length_b                   11.0192(13)
_cell_length_c                   27.044(3)
_cell_angle_alpha                96.080(4)
_cell_angle_beta                 93.160(4)
_cell_angle_gamma                116.571(3)
_cell_volume                     2797.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      23.434
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6407
_reflns_number_total             13866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13866
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+9.4631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H6C} of C6, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H9A,H9B,H9C} of C9
2. Restrained distances
 O2C-H2C
 1 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C4(H4A,H4B),
 C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB), C2C(H2CA,H2CB),
  C2D(H2DA,H2DB), C2E(H2EA,H2EB), C3C(H3CA,H3CB), C3D(H3DA,H3DB), C3E(H3EA,
 H3EB), C4C(H4CA,H4CB), C4D(H4DA,H4DB), C4E(H4EA,H4EB), C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1C), C1A(H1AA), C1B(H1BA), C1C(H1CA), C1D(H1DA), C1E(H1EA)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
3.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O1A(H1A), O1B(H1B), O1D(H1D), O1E(H1E), O2C(H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.0185(3) Uani 1 2 d S . P . .
O1 O 1.1362(6) 1.1202(6) 0.2755(2) 0.0734(17) Uani 1 1 d . . . . .
H1 H 1.222(10) 1.109(5) 0.254(3) 0.110 Uiso 1 1 calc R U . . .
O2 O 1.1030(5) 0.9179(5) 0.29376(18) 0.0549(13) Uani 1 1 d . . . . .
O1A O -0.3440(4) 0.3492(5) 0.28037(17) 0.0453(12) Uani 1 1 d . . . . .
H1A H -0.3548(16) 0.406(6) 0.257(3) 0.068 Uiso 1 1 calc R U . . .
O1B O 0.5294(5) -0.2278(5) 0.25588(18) 0.0569(14) Uani 1 1 d . . . . .
H1B H 0.422(9) -0.318(7) 0.2631(19) 0.085 Uiso 1 1 calc R U . . .
O2A O -0.1160(4) 0.5017(5) 0.28595(15) 0.0396(10) Uani 1 1 d . . . . .
O2B O 0.6569(4) -0.0091(4) 0.28362(14) 0.0359(10) Uani 1 1 d . . . . .
N1 N 0.6604(4) 0.6009(5) 0.45109(16) 0.0240(10) Uani 1 1 d . . . . .
N2 N 0.6898(6) 0.5260(5) 0.4155(2) 0.0496(15) Uani 1 1 d . . . . .
N1A N 0.3481(5) 0.5443(5) 0.45830(16) 0.0263(10) Uani 1 1 d . . . . .
N1B N 0.4247(4) 0.3011(4) 0.45422(16) 0.0249(10) Uani 1 1 d . . . . .
N3 N 0.7847(6) 0.6054(6) 0.3899(2) 0.0558(16) Uani 1 1 d . . . . .
N2A N 0.3858(5) 0.6529(5) 0.43277(18) 0.0304(11) Uani 1 1 d . . . . .
N2B N 0.3001(5) 0.2414(5) 0.4245(2) 0.0437(14) Uani 1 1 d . . . . .
N4 N 0.8167(5) 0.7333(5) 0.40925(18) 0.0344(12) Uani 1 1 d . . . . .
N3A N 0.2765(5) 0.6481(5) 0.40840(18) 0.0356(12) Uani 1 1 d . . . . .
N3B N 0.2773(6) 0.1228(6) 0.4026(2) 0.0530(16) Uani 1 1 d . . . . .
N4A N 0.1633(5) 0.5367(5) 0.41830(16) 0.0261(10) Uani 1 1 d . . . . .
N4B N 0.3877(5) 0.1027(4) 0.41764(16) 0.0267(10) Uani 1 1 d . . . . .
C1 C 0.7402(6) 0.7291(6) 0.4461(2) 0.0360(14) Uani 1 1 d . . . . .
H1C H 0.742459 0.806598 0.466026 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9270(7) 0.8510(7) 0.3891(3) 0.0517(19) Uani 1 1 d . . . . .
H2A H 0.973817 0.930365 0.416076 0.062 Uiso 1 1 calc R U . . .
H2B H 0.999797 0.825870 0.377174 0.062 Uiso 1 1 calc R U . . .
C1A C 0.2103(6) 0.4751(6) 0.4487(2) 0.0283(13) Uani 1 1 d . . . . .
H1AA H 0.152725 0.393365 0.461578 0.034 Uiso 1 1 calc R U . . .
C1B C 0.4767(6) 0.2131(6) 0.4491(2) 0.0294(13) Uani 1 1 d . . . . .
H1BA H 0.564335 0.226304 0.465395 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8644(7) 0.8887(7) 0.3481(3) 0.0481(17) Uani 1 1 d . . . . .
H3A H 0.780618 0.897427 0.358561 0.058 Uiso 1 1 calc R U . . .
H3B H 0.831457 0.814392 0.319256 0.058 Uiso 1 1 calc R U . . .
C2A C 0.0197(6) 0.4972(6) 0.3956(2) 0.0306(13) Uani 1 1 d . . . . .
H2AA H 0.019196 0.573766 0.379631 0.037 Uiso 1 1 calc R U . . .
H2AB H -0.044553 0.479426 0.422077 0.037 Uiso 1 1 calc R U . . .
C2B C 0.3952(6) -0.0226(6) 0.3989(2) 0.0315(13) Uani 1 1 d . . . . .
H2BA H 0.298484 -0.096440 0.387162 0.038 Uiso 1 1 calc R U . . .
H2BB H 0.435409 -0.051935 0.426404 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9678(7) 1.0241(7) 0.3314(3) 0.0478(17) Uani 1 1 d . . . . .
H4A H 0.912133 1.060711 0.313182 0.057 Uiso 1 1 calc R U . . .
H4B H 1.020416 1.091256 0.361659 0.057 Uiso 1 1 calc R U . . .
C3A C -0.0331(6) 0.3718(6) 0.3574(2) 0.0360(14) Uani 1 1 d . . . . .
H3AA H -0.023343 0.298216 0.372664 0.043 Uiso 1 1 calc R U . . .
H3AB H 0.026304 0.392625 0.329446 0.043 Uiso 1 1 calc R U . . .
C3B C 0.4849(6) -0.0021(6) 0.3567(2) 0.0309(13) Uani 1 1 d . . . . .
H3BA H 0.585368 0.057964 0.369815 0.037 Uiso 1 1 calc R U . . .
H3BB H 0.456442 0.044143 0.332121 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0740(7) 1.0134(7) 0.2984(2) 0.0453(17) Uani 1 1 d . . . . .
C4A C -0.1879(6) 0.3204(6) 0.3366(2) 0.0370(15) Uani 1 1 d . . . . .
H4AA H -0.226293 0.223545 0.320958 0.044 Uiso 1 1 calc R U . . .
H4AB H -0.242626 0.322855 0.364830 0.044 Uiso 1 1 calc R U . . .
C4B C 0.4699(6) -0.1376(6) 0.3308(2) 0.0320(13) Uani 1 1 d . . . . .
H4BA H 0.498374 -0.183536 0.355460 0.038 Uiso 1 1 calc R U . . .
H4BB H 0.369245 -0.197577 0.317910 0.038 Uiso 1 1 calc R U . . .
C5A C -0.2103(6) 0.4013(6) 0.2987(2) 0.0316(13) Uani 1 1 d . . . . .
C5B C 0.5590(6) -0.1198(6) 0.2879(2) 0.0315(13) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 0.500000 0.000000 0.0195(3) Uani 1 2 d S . P . .
O1C O -0.6848(5) 0.1185(5) 0.2135(2) 0.0619(14) Uani 1 1 d . . . . .
O1D O -0.1831(5) 0.9997(4) 0.21011(17) 0.0480(13) Uani 1 1 d . . . . .
H1D H -0.237(7) 1.0031(8) 0.236(3) 0.072 Uiso 1 1 calc R U . . .
O1E O 0.8487(4) 0.6386(5) 0.21638(19) 0.0568(14) Uani 1 1 d . . . . .
H1E H 0.8566(13) 0.587(7) 0.238(3) 0.085 Uiso 1 1 calc R U . . .
O2C O -0.6919(6) -0.0704(6) 0.2386(2) 0.0742(17) Uani 1 1 d D . . . .
H2C H -0.770(7) -0.066(5) 0.257(3) 0.111 Uiso 1 1 calc DR U . . .
O2D O -0.1068(8) 1.2209(5) 0.2237(3) 0.109(3) Uani 1 1 d . . . . .
O2E O 0.6189(4) 0.4981(4) 0.21459(14) 0.0366(10) Uani 1 1 d . . . . .
N1C N -0.3002(5) 0.2558(5) 0.09305(18) 0.0353(12) Uani 1 1 d . . . . .
N1D N 0.0954(5) 0.8951(5) 0.08103(17) 0.0268(10) Uani 1 1 d . . . . .
N1E N 0.3394(5) 0.4662(4) 0.08119(17) 0.0269(10) Uani 1 1 d . . . . .
N2C N -0.2777(7) 0.3823(6) 0.1113(2) 0.0639(19) Uani 1 1 d . . . . .
N2D N 0.2078(6) 0.8790(6) 0.0972(2) 0.0550(17) Uani 1 1 d . . . . .
N2E N 0.2266(5) 0.3564(5) 0.09218(18) 0.0354(12) Uani 1 1 d . . . . .
N3C N -0.1948(6) 0.4650(6) 0.0840(2) 0.0539(16) Uani 1 1 d . . . . .
N3D N 0.1909(6) 0.7616(6) 0.0755(2) 0.0511(16) Uani 1 1 d . . . . .
N3E N 0.1155(5) 0.3527(5) 0.06879(18) 0.0341(12) Uani 1 1 d . . . . .
N4C N -0.1601(5) 0.3954(5) 0.04815(16) 0.0269(10) Uani 1 1 d . . . . .
N4D N 0.0669(4) 0.6990(4) 0.04570(16) 0.0246(10) Uani 1 1 d . . . . .
N4E N 0.1543(5) 0.4620(4) 0.04323(16) 0.0261(10) Uani 1 1 d . . . . .
C1C C -0.2284(6) 0.2658(6) 0.0545(2) 0.0368(15) Uani 1 1 d . . . . .
H1CA H -0.225914 0.191146 0.034274 0.044 Uiso 1 1 calc R U . . .
C1D C 0.0114(6) 0.7848(6) 0.0494(2) 0.0308(13) Uani 1 1 d . . . . .
H1DA H -0.075651 0.769497 0.031863 0.037 Uiso 1 1 calc R U . . .
C1E C 0.2930(6) 0.5293(6) 0.05150(19) 0.0258(12) Uani 1 1 d . . . . .
H1EA H 0.350776 0.610265 0.038289 0.031 Uiso 1 1 calc R U . . .
C2C C -0.3874(9) 0.1320(8) 0.1155(3) 0.068(2) Uani 1 1 d . . . . .
H2CA H -0.452049 0.058896 0.088505 0.082 Uiso 1 1 calc R U . . .
H2CB H -0.323995 0.099080 0.131065 0.082 Uiso 1 1 calc R U . . .
C2D C 0.0854(6) 1.0206(5) 0.0978(2) 0.0307(13) Uani 1 1 d . . . . .
H2DA H 0.048024 1.048868 0.069245 0.037 Uiso 1 1 calc R U . . .
H2DB H 0.180774 1.095228 0.110753 0.037 Uiso 1 1 calc R U . . .
C2E C 0.4832(6) 0.5018(6) 0.1019(2) 0.0315(13) Uani 1 1 d . . . . .
H2EA H 0.544864 0.519035 0.074613 0.038 Uiso 1 1 calc R U . . .
H2EB H 0.483312 0.423931 0.117037 0.038 Uiso 1 1 calc R U . . .
C3C C -0.4702(8) 0.1529(7) 0.1527(2) 0.0485(17) Uani 1 1 d . . . . .
H3CA H -0.549819 0.162633 0.135984 0.058 Uiso 1 1 calc R U . . .
H3CB H -0.410536 0.239273 0.175514 0.058 Uiso 1 1 calc R U . . .
C3D C -0.0119(6) 0.9974(6) 0.1388(2) 0.0336(14) Uani 1 1 d . . . . .
H3DA H 0.018413 0.957870 0.165458 0.040 Uiso 1 1 calc R U . . .
H3DB H -0.110045 0.931290 0.124736 0.040 Uiso 1 1 calc R U . . .
C3E C 0.5409(6) 0.6262(6) 0.1406(2) 0.0320(13) Uani 1 1 d . . . . .
H3EA H 0.481824 0.606532 0.168554 0.038 Uiso 1 1 calc R U . . .
H3EB H 0.534373 0.701896 0.125774 0.038 Uiso 1 1 calc R U . . .
C4C C -0.5299(7) 0.0330(8) 0.1837(3) 0.0525(18) Uani 1 1 d . . . . .
H4CA H -0.570475 -0.054910 0.160695 0.063 Uiso 1 1 calc R U . . .
H4CB H -0.451244 0.036471 0.206222 0.063 Uiso 1 1 calc R U . . .
C4D C -0.0079(7) 1.1324(6) 0.1609(2) 0.0416(16) Uani 1 1 d . . . . .
H4DA H 0.090588 1.196328 0.175310 0.050 Uiso 1 1 calc R U . . .
H4DB H -0.032997 1.172867 0.133378 0.050 Uiso 1 1 calc R U . . .
C4E C 0.6954(6) 0.6729(6) 0.1612(2) 0.0335(14) Uani 1 1 d . . . . .
H4EA H 0.748782 0.667086 0.132907 0.040 Uiso 1 1 calc R U . . .
H4EB H 0.737283 0.770331 0.176442 0.040 Uiso 1 1 calc R U . . .
C5C C -0.6368(7) 0.0364(7) 0.2131(2) 0.0431(16) Uani 1 1 d . . . . .
C5D C -0.1048(7) 1.1229(7) 0.2010(3) 0.0464(18) Uani 1 1 d . . . . .
C5E C 0.7146(6) 0.5916(6) 0.1993(2) 0.0345(14) Uani 1 1 d . . . . .
Cl1 Cl 0.83928(16) 0.15394(17) 0.48159(6) 0.0395(4) Uani 1 1 d . . . . .
O4 O 0.9372(13) 0.1535(10) 0.4530(5) 0.210(6) Uani 1 1 d . . . . .
O5 O 0.7382(13) 0.0360(9) 0.4836(6) 0.248(7) Uani 1 1 d . . . . .
O6 O 0.9063(14) 0.2130(14) 0.5281(5) 0.247(8) Uani 1 1 d . . . . .
O7 O 0.7957(10) 0.2522(10) 0.4702(4) 0.154(4) Uani 1 1 d . . . . .
Cl2 Cl 0.34450(16) 0.16042(16) -0.01325(6) 0.0382(4) Uani 1 1 d . . . . .
O8 O 0.3956(9) 0.1878(9) 0.0386(3) 0.127(3) Uani 1 1 d . . . . .
O9 O 0.2238(6) 0.0353(6) -0.0224(3) 0.106(2) Uani 1 1 d . . . . .
O10 O 0.4508(9) 0.1620(7) -0.0405(3) 0.134(3) Uani 1 1 d . . . . .
O11 O 0.3106(6) 0.2684(6) -0.0230(2) 0.0822(18) Uani 1 1 d . . . . .
O3 O 0.2953(7) 0.5534(7) 0.2607(3) 0.096(2) Uani 1 1 d . . . . .
C6 C 0.1618(16) 0.5785(17) 0.1924(7) 0.162(6) Uani 1 1 d . . . . .
H6A H 0.185654 0.539207 0.162261 0.194 Uiso 1 1 calc R U . . .
H6B H 0.221680 0.677972 0.198464 0.194 Uiso 1 1 calc R U . . .
H6C H 0.062038 0.558608 0.187622 0.194 Uiso 1 1 calc R U . . .
C7 C 0.1818(13) 0.529(2) 0.2279(5) 0.238(14) Uani 1 1 d . . . . .
H7A H 0.145057 0.430418 0.214201 0.285 Uiso 1 1 calc R U . . .
H7B H 0.111775 0.531762 0.250044 0.285 Uiso 1 1 calc R U . . .
C8 C 0.308(2) 0.4387(10) 0.2684(7) 0.187(11) Uani 1 1 d . . . . .
H8A H 0.340752 0.405894 0.238662 0.225 Uiso 1 1 calc R U . . .
H8B H 0.214877 0.364918 0.273548 0.225 Uiso 1 1 calc R U . . .
C9 C 0.409(2) 0.4700(16) 0.3122(5) 0.175(9) Uani 1 1 d . . . . .
H9A H 0.428363 0.391546 0.314815 0.262 Uiso 1 1 calc R U . . .
H9B H 0.370016 0.488711 0.342348 0.262 Uiso 1 1 calc R U . . .
H9C H 0.497741 0.550751 0.308951 0.262 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.181(4) 2_666 ?
Fe1 N1 2.181(4) . ?
Fe1 N1A 2.176(4) . ?
Fe1 N1A 2.176(4) 2_666 ?
Fe1 N1B 2.173(4) 2_666 ?
Fe1 N1B 2.173(4) . ?
O1 H1 1.15(10) . ?
O1 C5 1.307(7) . ?
O2 C5 1.219(8) . ?
O1A H1A 0.97(8) . ?
O1A C5A 1.314(6) . ?
O1B H1B 1.18(9) . ?
O1B C5B 1.297(7) . ?
O2A C5A 1.214(7) . ?
O2B C5B 1.221(6) . ?
N1 N2 1.343(6) . ?
N1 C1 1.309(7) . ?
N2 N3 1.294(7) . ?
N1A N2A 1.359(6) . ?
N1A C1A 1.308(7) . ?
N1B N2B 1.350(6) . ?
N1B C1B 1.313(7) . ?
N3 N4 1.330(7) . ?
N2A N3A 1.280(6) . ?
N2B N3B 1.286(7) . ?
N4 C1 1.313(7) . ?
N4 C2 1.487(7) . ?
N3A N4A 1.345(6) . ?
N3B N4B 1.337(7) . ?
N4A C1A 1.328(6) . ?
N4A C2A 1.463(6) . ?
N4B C1B 1.327(7) . ?
N4B C2B 1.459(7) . ?
C1 H1C 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.452(9) . ?
C1A H1AA 0.9500 . ?
C1B H1BA 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.539(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.496(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.497(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.530(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.516(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.503(8) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.510(7) . ?
Fe2 N4C 2.174(4) . ?
Fe2 N4C 2.174(4) 2_565 ?
Fe2 N4D 2.185(4) . ?
Fe2 N4D 2.185(4) 2_565 ?
Fe2 N4E 2.176(4) 2_565 ?
Fe2 N4E 2.176(4) . ?
O1C C5C 1.221(8) . ?
O1D H1D 0.93(8) . ?
O1D C5D 1.295(7) . ?
O1E H1E 0.88(8) . ?
O1E C5E 1.315(7) . ?
O2C H2C 1.010(10) . ?
O2C C5C 1.343(8) . ?
O2D C5D 1.194(8) . ?
O2E C5E 1.211(7) . ?
N1C N2C 1.338(7) . ?
N1C C1C 1.311(7) . ?
N1C C2C 1.482(8) . ?
N1D N2D 1.340(7) . ?
N1D C1D 1.316(7) . ?
N1D C2D 1.462(7) . ?
N1E N2E 1.344(6) . ?
N1E C1E 1.324(6) . ?
N1E C2E 1.458(7) . ?
N2C N3C 1.284(7) . ?
N2D N3D 1.292(7) . ?
N2E N3E 1.290(6) . ?
N3C N4C 1.340(6) . ?
N3D N4D 1.346(6) . ?
N3E N4E 1.364(6) . ?
N4C C1C 1.317(7) . ?
N4D C1D 1.318(7) . ?
N4E C1E 1.313(6) . ?
C1C H1CA 0.9500 . ?
C1D H1DA 0.9500 . ?
C1E H1EA 0.9500 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.439(9) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.520(7) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2E C3E 1.490(8) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.548(9) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.525(8) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.535(7) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.434(9) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.516(8) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.497(8) . ?
Cl1 O4 1.331(8) . ?
Cl1 O5 1.272(8) . ?
Cl1 O6 1.351(10) . ?
Cl1 O7 1.409(8) . ?
Cl2 O8 1.424(7) . ?
Cl2 O9 1.385(6) . ?
Cl2 O10 1.377(6) . ?
Cl2 O11 1.433(5) . ?
O3 C7 1.361(17) . ?
O3 C8 1.366(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.21(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.45(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0(2) . 2_666 ?
N1A Fe1 N1 88.83(16) . 2_666 ?
N1A Fe1 N1 91.17(16) 2_666 2_666 ?
N1A Fe1 N1 88.83(16) 2_666 . ?
N1A Fe1 N1 91.17(16) . . ?
N1A Fe1 N1A 180.0 2_666 . ?
N1B Fe1 N1 87.62(16) 2_666 . ?
N1B Fe1 N1 92.38(16) 2_666 2_666 ?
N1B Fe1 N1 87.62(16) . 2_666 ?
N1B Fe1 N1 92.38(16) . . ?
N1B Fe1 N1A 91.79(17) 2_666 2_666 ?
N1B Fe1 N1A 88.21(17) 2_666 . ?
N1B Fe1 N1A 91.79(17) . . ?
N1B Fe1 N1A 88.21(17) . 2_666 ?
N1B Fe1 N1B 180.0(2) 2_666 . ?
C5 O1 H1 109.5 . . ?
C5A O1A H1A 109.5 . . ?
C5B O1B H1B 109.5 . . ?
N2 N1 Fe1 120.2(3) . . ?
C1 N1 Fe1 134.0(4) . . ?
C1 N1 N2 105.7(4) . . ?
N3 N2 N1 110.3(5) . . ?
N2A N1A Fe1 123.6(3) . . ?
C1A N1A Fe1 130.8(4) . . ?
C1A N1A N2A 105.4(4) . . ?
N2B N1B Fe1 122.2(3) . . ?
C1B N1B Fe1 132.3(4) . . ?
C1B N1B N2B 105.4(4) . . ?
N2 N3 N4 106.3(5) . . ?
N3A N2A N1A 110.4(4) . . ?
N3B N2B N1B 110.4(5) . . ?
N3 N4 C2 120.1(5) . . ?
C1 N4 N3 108.6(5) . . ?
C1 N4 C2 131.3(6) . . ?
N2A N3A N4A 107.2(4) . . ?
N2B N3B N4B 107.3(5) . . ?
N3A N4A C2A 122.2(4) . . ?
C1A N4A N3A 107.4(4) . . ?
C1A N4A C2A 130.3(5) . . ?
N3B N4B C2B 121.0(5) . . ?
C1B N4B N3B 107.5(5) . . ?
C1B N4B C2B 131.5(5) . . ?
N1 C1 N4 109.0(5) . . ?
N1 C1 H1C 125.5 . . ?
N4 C1 H1C 125.5 . . ?
N4 C2 H2A 109.5 . . ?
N4 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 N4 110.6(5) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N1A C1A N4A 109.5(5) . . ?
N1A C1A H1AA 125.3 . . ?
N4A C1A H1AA 125.3 . . ?
N1B C1B N4B 109.4(5) . . ?
N1B C1B H1BA 125.3 . . ?
N4B C1B H1BA 125.3 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.1(6) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N4A C2A H2AA 109.4 . . ?
N4A C2A H2AB 109.4 . . ?
N4A C2A C3A 111.3(5) . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
N4B C2B H2BA 109.3 . . ?
N4B C2B H2BB 109.3 . . ?
N4B C2B C3B 111.5(5) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.2(6) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C2A C3A C4A 112.4(5) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C2B C3B H3BA 109.4 . . ?
C2B C3B H3BB 109.4 . . ?
C2B C3B C4B 111.3(5) . . ?
H3BA C3B H3BB 108.0 . . ?
C4B C3B H3BA 109.4 . . ?
C4B C3B H3BB 109.4 . . ?
O1 C5 C4 113.1(6) . . ?
O2 C5 O1 122.1(7) . . ?
O2 C5 C4 124.8(6) . . ?
C3A C4A H4AA 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A C3A 114.4(5) . . ?
C5A C4A H4AA 108.7 . . ?
C5A C4A H4AB 108.7 . . ?
C3B C4B H4BA 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.9 . . ?
C5B C4B C3B 112.4(5) . . ?
C5B C4B H4BA 109.1 . . ?
C5B C4B H4BB 109.1 . . ?
O1A C5A C4A 111.9(5) . . ?
O2A C5A O1A 123.9(5) . . ?
O2A C5A C4A 124.1(5) . . ?
O1B C5B C4B 117.4(5) . . ?
O2B C5B O1B 120.6(5) . . ?
O2B C5B C4B 122.0(5) . . ?
N4C Fe2 N4C 180.0 2_565 . ?
N4C Fe2 N4D 87.85(17) 2_565 . ?
N4C Fe2 N4D 87.85(17) . 2_565 ?
N4C Fe2 N4D 92.15(16) 2_565 2_565 ?
N4C Fe2 N4D 92.15(17) . . ?
N4C Fe2 N4E 90.79(16) 2_565 2_565 ?
N4C Fe2 N4E 89.21(16) 2_565 . ?
N4C Fe2 N4E 90.79(16) . . ?
N4C Fe2 N4E 89.21(16) . 2_565 ?
N4D Fe2 N4D 180.0 . 2_565 ?
N4E Fe2 N4D 88.10(16) . 2_565 ?
N4E Fe2 N4D 88.10(16) 2_565 . ?
N4E Fe2 N4D 91.90(16) 2_565 2_565 ?
N4E Fe2 N4D 91.90(16) . . ?
N4E Fe2 N4E 180.0 2_565 . ?
C5D O1D H1D 109.5 . . ?
C5E O1E H1E 109.5 . . ?
C5C O2C H2C 109.5 . . ?
N2C N1C C2C 123.8(5) . . ?
C1C N1C N2C 107.4(5) . . ?
C1C N1C C2C 128.8(6) . . ?
N2D N1D C2D 120.8(5) . . ?
C1D N1D N2D 107.5(5) . . ?
C1D N1D C2D 131.7(5) . . ?
N2E N1E C2E 121.8(4) . . ?
C1E N1E N2E 108.1(4) . . ?
C1E N1E C2E 130.1(5) . . ?
N3C N2C N1C 107.5(5) . . ?
N3D N2D N1D 107.7(5) . . ?
N3E N2E N1E 107.2(4) . . ?
N2C N3C N4C 110.1(5) . . ?
N2D N3D N4D 109.5(5) . . ?
N2E N3E N4E 109.7(4) . . ?
N3C N4C Fe2 121.7(4) . . ?
C1C N4C Fe2 132.4(4) . . ?
C1C N4C N3C 105.5(4) . . ?
N3D N4D Fe2 121.4(4) . . ?
C1D N4D Fe2 132.4(4) . . ?
C1D N4D N3D 106.0(4) . . ?
N3E N4E Fe2 122.3(3) . . ?
C1E N4E Fe2 131.7(4) . . ?
C1E N4E N3E 106.0(4) . . ?
N1C C1C N4C 109.5(5) . . ?
N1C C1C H1CA 125.3 . . ?
N4C C1C H1CA 125.3 . . ?
N1D C1D N4D 109.3(5) . . ?
N1D C1D H1DA 125.3 . . ?
N4D C1D H1DA 125.3 . . ?
N1E C1E H1EA 125.5 . . ?
N4E C1E N1E 109.1(5) . . ?
N4E C1E H1EA 125.5 . . ?
N1C C2C H2CA 108.7 . . ?
N1C C2C H2CB 108.7 . . ?
H2CA C2C H2CB 107.6 . . ?
C3C C2C N1C 114.4(6) . . ?
C3C C2C H2CA 108.7 . . ?
C3C C2C H2CB 108.7 . . ?
N1D C2D H2DA 109.6 . . ?
N1D C2D H2DB 109.6 . . ?
N1D C2D C3D 110.3(4) . . ?
H2DA C2D H2DB 108.1 . . ?
C3D C2D H2DA 109.6 . . ?
C3D C2D H2DB 109.6 . . ?
N1E C2E H2EA 109.4 . . ?
N1E C2E H2EB 109.4 . . ?
N1E C2E C3E 111.1(5) . . ?
H2EA C2E H2EB 108.0 . . ?
C3E C2E H2EA 109.4 . . ?
C3E C2E H2EB 109.4 . . ?
C2C C3C H3CA 109.2 . . ?
C2C C3C H3CB 109.2 . . ?
C2C C3C C4C 112.0(6) . . ?
H3CA C3C H3CB 107.9 . . ?
C4C C3C H3CA 109.2 . . ?
C4C C3C H3CB 109.2 . . ?
C2D C3D H3DA 109.6 . . ?
C2D C3D H3DB 109.6 . . ?
C2D C3D C4D 110.3(5) . . ?
H3DA C3D H3DB 108.1 . . ?
C4D C3D H3DA 109.6 . . ?
C4D C3D H3DB 109.6 . . ?
C2E C3E H3EA 109.0 . . ?
C2E C3E H3EB 109.0 . . ?
C2E C3E C4E 113.1(5) . . ?
H3EA C3E H3EB 107.8 . . ?
C4E C3E H3EA 109.0 . . ?
C4E C3E H3EB 109.0 . . ?
C3C C4C H4CA 109.0 . . ?
C3C C4C H4CB 109.0 . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C C3C 112.9(6) . . ?
C5C C4C H4CA 109.0 . . ?
C5C C4C H4CB 109.0 . . ?
C3D C4D H4DA 108.4 . . ?
C3D C4D H4DB 108.4 . . ?
H4DA C4D H4DB 107.4 . . ?
C5D C4D C3D 115.7(5) . . ?
C5D C4D H4DA 108.4 . . ?
C5D C4D H4DB 108.4 . . ?
C3E C4E H4EA 108.6 . . ?
C3E C4E H4EB 108.6 . . ?
H4EA C4E H4EB 107.6 . . ?
C5E C4E C3E 114.6(5) . . ?
C5E C4E H4EA 108.6 . . ?
C5E C4E H4EB 108.6 . . ?
O1C C5C O2C 120.7(7) . . ?
O1C C5C C4C 126.4(7) . . ?
O2C C5C C4C 112.7(6) . . ?
O1D C5D C4D 114.8(6) . . ?
O2D C5D O1D 122.0(6) . . ?
O2D C5D C4D 123.1(6) . . ?
O1E C5E C4E 111.7(5) . . ?
O2E C5E O1E 123.5(6) . . ?
O2E C5E C4E 124.7(5) . . ?
O4 Cl1 O6 106.9(9) . . ?
O4 Cl1 O7 110.9(6) . . ?
O5 Cl1 O4 114.6(7) . . ?
O5 Cl1 O6 109.5(10) . . ?
O5 Cl1 O7 114.4(8) . . ?
O6 Cl1 O7 99.1(7) . . ?
O8 Cl2 O11 106.5(4) . . ?
O9 Cl2 O8 108.6(5) . . ?
O9 Cl2 O11 110.2(4) . . ?
O10 Cl2 O8 108.3(6) . . ?
O10 Cl2 O9 112.5(5) . . ?
O10 Cl2 O11 110.6(4) . . ?
C7 O3 C8 114.2(14) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
O3 C7 H7A 103.3 . . ?
O3 C7 H7B 103.3 . . ?
C6 C7 O3 135.6(15) . . ?
C6 C7 H7A 103.3 . . ?
C6 C7 H7B 103.3 . . ?
H7A C7 H7B 105.2 . . ?
O3 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
O3 C8 C9 109.8(11) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 N3 178.2(4) . . . . ?
Fe1 N1 C1 N4 -177.9(4) . . . . ?
Fe1 N1A N2A N3A 174.7(4) . . . . ?
Fe1 N1A C1A N4A -174.9(4) . . . . ?
Fe1 N1B N2B N3B -177.9(4) . . . . ?
Fe1 N1B C1B N4B 177.6(3) . . . . ?
N1 N2 N3 N4 -0.1(8) . . . . ?
N2 N1 C1 N4 -0.5(7) . . . . ?
N2 N3 N4 C1 -0.2(8) . . . . ?
N2 N3 N4 C2 178.2(6) . . . . ?
N1A N2A N3A N4A 1.2(6) . . . . ?
N1B N2B N3B N4B -0.1(7) . . . . ?
N3 N4 C1 N1 0.5(7) . . . . ?
N3 N4 C2 C3 89.2(8) . . . . ?
N2A N1A C1A N4A 0.4(6) . . . . ?
N2A N3A N4A C1A -1.0(6) . . . . ?
N2A N3A N4A C2A -178.5(5) . . . . ?
N2B N1B C1B N4B -0.2(6) . . . . ?
N2B N3B N4B C1B -0.1(7) . . . . ?
N2B N3B N4B C2B -179.2(5) . . . . ?
N4 C2 C3 C4 170.5(6) . . . . ?
N3A N4A C1A N1A 0.3(6) . . . . ?
N3A N4A C2A C3A 108.3(6) . . . . ?
N3B N4B C1B N1B 0.2(7) . . . . ?
N3B N4B C2B C3B 97.8(6) . . . . ?
N4A C2A C3A C4A 174.6(5) . . . . ?
N4B C2B C3B C4B -169.0(5) . . . . ?
C1 N1 N2 N3 0.4(7) . . . . ?
C1 N4 C2 C3 -92.9(8) . . . . ?
C2 N4 C1 N1 -177.7(6) . . . . ?
C2 C3 C4 C5 78.8(8) . . . . ?
C1A N1A N2A N3A -1.0(6) . . . . ?
C1A N4A C2A C3A -68.7(8) . . . . ?
C1B N1B N2B N3B 0.2(7) . . . . ?
C1B N4B C2B C3B -81.1(7) . . . . ?
C3 C4 C5 O1 164.6(6) . . . . ?
C3 C4 C5 O2 -17.1(10) . . . . ?
C2A N4A C1A N1A 177.6(5) . . . . ?
C2A C3A C4A C5A 77.4(7) . . . . ?
C2B N4B C1B N1B 179.2(5) . . . . ?
C2B C3B C4B C5B 179.8(5) . . . . ?
C3A C4A C5A O1A 177.0(5) . . . . ?
C3A C4A C5A O2A -1.9(9) . . . . ?
C3B C4B C5B O1B -163.7(6) . . . . ?
C3B C4B C5B O2B 17.5(8) . . . . ?
Fe2 N4C C1C N1C 170.9(4) . . . . ?
Fe2 N4D C1D N1D -177.4(3) . . . . ?
Fe2 N4E C1E N1E 178.9(3) . . . . ?
N1C N2C N3C N4C -0.9(8) . . . . ?
N1C C2C C3C C4C -166.2(6) . . . . ?
N1D N2D N3D N4D -0.9(8) . . . . ?
N1D C2D C3D C4D 172.8(5) . . . . ?
N1E N2E N3E N4E -1.5(6) . . . . ?
N1E C2E C3E C4E -176.5(5) . . . . ?
N2C N1C C1C N4C 0.5(7) . . . . ?
N2C N1C C2C C3C 12.0(11) . . . . ?
N2C N3C N4C Fe2 -171.9(5) . . . . ?
N2C N3C N4C C1C 1.2(8) . . . . ?
N2D N1D C1D N4D 0.9(7) . . . . ?
N2D N1D C2D C3D -100.7(6) . . . . ?
N2D N3D N4D Fe2 177.9(4) . . . . ?
N2D N3D N4D C1D 1.5(7) . . . . ?
N2E N1E C1E N4E -0.3(6) . . . . ?
N2E N1E C2E C3E -107.8(6) . . . . ?
N2E N3E N4E Fe2 -178.3(4) . . . . ?
N2E N3E N4E C1E 1.3(6) . . . . ?
N3C N4C C1C N1C -1.0(7) . . . . ?
N3D N4D C1D N1D -1.5(6) . . . . ?
N3E N4E C1E N1E -0.5(6) . . . . ?
C1C N1C N2C N3C 0.2(8) . . . . ?
C1C N1C C2C C3C -170.6(7) . . . . ?
C1D N1D N2D N3D 0.0(7) . . . . ?
C1D N1D C2D C3D 81.5(7) . . . . ?
C1E N1E N2E N3E 1.1(6) . . . . ?
C1E N1E C2E C3E 70.3(7) . . . . ?
C2C N1C N2C N3C 178.1(7) . . . . ?
C2C N1C C1C N4C -177.2(7) . . . . ?
C2C C3C C4C C5C -167.2(7) . . . . ?
C2D N1D N2D N3D -178.3(5) . . . . ?
C2D N1D C1D N4D 178.9(5) . . . . ?
C2D C3D C4D C5D 177.8(6) . . . . ?
C2E N1E N2E N3E 179.6(5) . . . . ?
C2E N1E C1E N4E -178.6(5) . . . . ?
C2E C3E C4E C5E -78.8(7) . . . . ?
C3C C4C C5C O1C 3.3(10) . . . . ?
C3C C4C C5C O2C 177.8(6) . . . . ?
C3D C4D C5D O1D -2.5(9) . . . . ?
C3D C4D C5D O2D 175.5(8) . . . . ?
C3E C4E C5E O1E -178.5(5) . . . . ?
C3E C4E C5E O2E -1.6(9) . . . . ?
C7 O3 C8 C9 -166.2(12) . . . . ?
C8 O3 C7 C6 -133(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(2COOHTz)6](ClO4)2_LS
_database_code_depnum_ccdc_archive 'CCDC 2024147'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography University of Vienna
Austria
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H24 Fe1 N24 O12, 2(Cl1 O4), 2(C2 H3 N1)'
_chemical_formula_sum            'C22 H30 Cl2 Fe N26 O20'
_chemical_formula_weight         1105.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.587(2)
_cell_length_b                   10.587(2)
_cell_length_c                   34.314(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3330.8(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.575
_cell_measurement_theta_min      2.299
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            26274
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1444
_reflns_number_total             1859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+21.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C4-H4
 0.95 with sigma of 0.01
 C5-H4
 1.95 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.333333 0.666667 0.666667 0.0094(3) Uani 1 6 d S T P . .
C1 C 0.6052(3) 0.6999(3) 0.62636(8) 0.0142(6) Uani 1 1 d . . . . .
H1 H 0.670687 0.795893 0.635253 0.017 Uiso 1 1 calc R U . . .
O1 O 0.9538(3) 0.7254(3) 0.54345(7) 0.0310(6) Uani 1 1 d . . . . .
H1A H 0.975(2) 0.753(5) 0.5153(14) 0.047 Uiso 1 1 calc R U . . .
N1 N 0.6403(3) 0.6177(3) 0.60454(7) 0.0129(5) Uani 1 1 d . . . . .
Cl Cl 0.666667 0.333333 0.68497(3) 0.0144(3) Uani 1 3 d S T P . .
N2 N 0.5182(3) 0.4885(3) 0.59818(8) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.7814(3) 0.6406(3) 0.59246(8) 0.0151(6) Uani 1 1 d . . . . .
H2A H 0.778911 0.545906 0.592564 0.018 Uiso 1 1 calc R U . . .
H2B H 0.856040 0.705295 0.611531 0.018 Uiso 1 1 calc R U . . .
O2 O 0.7517(3) 0.7392(3) 0.53223(7) 0.0312(6) Uani 1 1 d . . . . .
O3 O 0.666667 0.333333 0.72689(10) 0.0191(8) Uani 1 3 d S T P . .
C3 C 0.8249(4) 0.7075(3) 0.55246(9) 0.0194(6) Uani 1 1 d . . . . .
N3 N 0.4124(3) 0.4930(3) 0.61558(8) 0.0171(5) Uani 1 1 d . . . . .
O4 O 0.6777(3) 0.4670(2) 0.67109(7) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.666667 0.333333 0.5046(2) 0.057(2) Uani 1 3 d DS T P . .
N4 N 0.4641(3) 0.6251(3) 0.63347(7) 0.0120(5) Uani 1 1 d . . . . .
N5 N 0.666667 0.333333 0.53715(19) 0.0520(18) Uani 1 3 d S T P . .
C4 C 0.666667 0.333333 0.4704(7) 0.43(3) Uani 1 3 d DS T P . .
H4 H 0.687(8) 0.409(4) 0.4524(6) 0.08(2) Uiso 1 1 d 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
Fe N4 2.004(2) 2_665 ?
Fe N4 2.004(2) . ?
Fe N4 2.004(2) 14_456 ?
Fe N4 2.004(2) 3_565 ?
Fe N4 2.004(2) 13_566 ?
Fe N4 2.004(2) 15_556 ?
C1 H1 0.9500 . ?
C1 N1 1.334(4) . ?
C1 N4 1.317(4) . ?
O1 H1A 1.00(5) . ?
O1 C3 1.318(4) . ?
N1 N2 1.350(3) . ?
N1 C2 1.449(4) . ?
Cl O3 1.438(4) . ?
Cl O4 1.441(2) 3_665 ?
Cl O4 1.441(2) 2_655 ?
Cl O4 1.441(2) . ?
N2 N3 1.290(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(4) . ?
O2 C3 1.206(4) . ?
N3 N4 1.367(3) . ?
C5 N5 1.117(10) . ?
C5 C4 1.18(2) . ?
C4 H4 0.952(10) 2_655 ?
C4 H4 0.952(10) 3_665 ?
C4 H4 0.952(10) . ?

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
N4 Fe N4 90.90(9) 2_665 3_565 ?
N4 Fe N4 90.88(9) 13_566 14_456 ?
N4 Fe N4 180.00(12) 13_566 . ?
N4 Fe N4 89.11(9) 2_665 13_566 ?
N4 Fe N4 90.89(9) 2_665 . ?
N4 Fe N4 89.11(9) 3_565 13_566 ?
N4 Fe N4 89.11(9) 3_565 14_456 ?
N4 Fe N4 89.11(9) 2_665 15_556 ?
N4 Fe N4 90.88(9) 15_556 14_456 ?
N4 Fe N4 180.0 3_565 15_556 ?
N4 Fe N4 90.89(9) 3_565 . ?
N4 Fe N4 90.88(9) 13_566 15_556 ?
N4 Fe N4 89.11(9) 14_456 . ?
N4 Fe N4 180.0 2_665 14_456 ?
N4 Fe N4 89.11(9) 15_556 . ?
N1 C1 H1 125.8 . . ?
N4 C1 H1 125.8 . . ?
N4 C1 N1 108.3(3) . . ?
C3 O1 H1A 109.5 . . ?
C1 N1 N2 108.3(2) . . ?
C1 N1 C2 130.7(3) . . ?
N2 N1 C2 120.5(2) . . ?
O3 Cl O4 109.29(10) . . ?
O3 Cl O4 109.30(10) . 3_665 ?
O3 Cl O4 109.30(11) . 2_655 ?
O4 Cl O4 109.65(10) 3_665 . ?
O4 Cl O4 109.65(10) 2_655 . ?
O4 Cl O4 109.65(10) 3_665 2_655 ?
N3 N2 N1 107.3(2) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.7(2) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O1 C3 C2 109.4(3) . . ?
O2 C3 O1 126.0(3) . . ?
O2 C3 C2 124.6(3) . . ?
N2 N3 N4 109.5(2) . . ?
N5 C5 C4 180.0 . . ?
C1 N4 Fe 132.4(2) . . ?
C1 N4 N3 106.6(2) . . ?
N3 N4 Fe 120.84(18) . . ?
C5 C4 H4 130(3) . 2_655 ?
C5 C4 H4 131(3) . 3_665 ?
C5 C4 H4 130(3) . . ?
H4 C4 H4 82(4) 2_655 3_665 ?
H4 C4 H4 82(4) . 2_655 ?
H4 C4 H4 82(4) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.2(3) . . . . ?
C1 N1 C2 C3 -96.0(4) . . . . ?
N1 C1 N4 Fe 175.01(19) . . . . ?
N1 C1 N4 N3 0.4(3) . . . . ?
N1 N2 N3 N4 0.1(3) . . . . ?
N1 C2 C3 O1 179.9(3) . . . . ?
N1 C2 C3 O2 -0.1(5) . . . . ?
N2 N1 C2 C3 93.3(3) . . . . ?
N2 N3 N4 Fe -175.64(19) . . . . ?
N2 N3 N4 C1 -0.3(3) . . . . ?
C2 N1 N2 N3 172.8(2) . . . . ?
N4 C1 N1 N2 -0.4(3) . . . . ?
N4 C1 N1 C2 -172.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_[Fe(4COOHTz)6](ClO4)2_LS
_database_code_depnum_ccdc_archive 'CCDC 2024145'
loop_
_audit_author_name
_audit_author_address
'Gerald Giester'
;Department of Mineralogy and Crystallography University of Vienna
Austria
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 Fe N24 O12, 2(Cl O4), C4 H10 O'
_chemical_formula_sum            'C34 H58 Cl2 Fe N24 O21'
_chemical_formula_weight         1265.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6120(12)
_cell_length_b                   10.6186(12)
_cell_length_c                   26.596(3)
_cell_angle_alpha                95.237(3)
_cell_angle_beta                 95.276(3)
_cell_angle_gamma                114.758(3)
_cell_volume                     2681.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.149
_cell_measurement_theta_min      2.376
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6404
_reflns_number_total             13356
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+5.8618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H6C} of C6, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H9A,H9B,H9C} of C9
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C4(H4A,H4B),
 C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB), C2C(H2CA,H2CB),
  C2D(H2DA,H2DB), C2E(H2EA,H2EB), C3C(H3CA,H3CB), C3D(H3DA,H3DB), C3E(H3EA,
 H3EB), C4C(H4CA,H4CB), C4D(H4DA,H4DB), C4E(H4EA,H4EB), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1C), C1A(H1AA), C1B(H1BA), C1C(H1CA), C1D(H1DA), C1E(H1EA)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
2.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O1A(H1A), O1B(H1B), O1D(H1D), O1E(H1E), O2C(H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.00872(19) Uani 1 2 d S . P . .
O1 O 1.1473(3) 1.0949(3) 0.26789(12) 0.0270(8) Uani 1 1 d . . . . .
H1 H 1.214(5) 1.095(3) 0.2505(16) 0.041 Uiso 1 1 calc R U . . .
O2 O 1.1583(3) 0.9031(3) 0.29111(11) 0.0258(8) Uani 1 1 d . . . . .
O1A O -0.3455(3) 0.3424(3) 0.28036(12) 0.0263(8) Uani 1 1 d . . . . .
H1A H -0.3582(13) 0.398(4) 0.2637(17) 0.039 Uiso 1 1 calc R U . . .
O1B O 0.5451(4) -0.2369(3) 0.26059(12) 0.0354(9) Uani 1 1 d . . . . .
H1B H 0.482(5) -0.303(4) 0.2691(11) 0.053 Uiso 1 1 calc R U . . .
O2A O -0.1208(3) 0.4984(3) 0.28910(10) 0.0184(7) Uani 1 1 d . . . . .
O2B O 0.6823(3) -0.0186(3) 0.29081(11) 0.0238(7) Uani 1 1 d . . . . .
N1 N 0.6416(4) 0.5946(3) 0.45566(12) 0.0119(8) Uani 1 1 d . . . . .
N2 N 0.6922(4) 0.5274(4) 0.42323(13) 0.0200(9) Uani 1 1 d . . . . .
N1A N 0.3576(4) 0.5390(3) 0.45901(12) 0.0114(8) Uani 1 1 d . . . . .
N1B N 0.4391(3) 0.3154(3) 0.45687(11) 0.0099(8) Uani 1 1 d . . . . .
N3 N 0.7781(4) 0.6150(4) 0.39782(14) 0.0231(9) Uani 1 1 d . . . . .
N2A N 0.3917(4) 0.6480(3) 0.43133(12) 0.0143(8) Uani 1 1 d . . . . .
N2B N 0.3078(4) 0.2467(4) 0.42934(13) 0.0191(9) Uani 1 1 d . . . . .
N4 N 0.7833(4) 0.7414(3) 0.41393(12) 0.0133(8) Uani 1 1 d . . . . .
N3A N 0.2785(4) 0.6450(3) 0.40719(12) 0.0150(8) Uani 1 1 d . . . . .
N3B N 0.2900(4) 0.1243(4) 0.40828(13) 0.0203(9) Uani 1 1 d . . . . .
N4A N 0.1706(4) 0.5343(3) 0.41914(12) 0.0128(8) Uani 1 1 d . . . . .
N4B N 0.4088(4) 0.1122(3) 0.42148(12) 0.0125(8) Uani 1 1 d . . . . .
C1 C 0.6999(4) 0.7276(4) 0.44903(15) 0.0148(10) Uani 1 1 d . . . . .
H1C H 0.684578 0.800834 0.466530 0.018 Uiso 1 1 calc R U . . .
C2 C 0.8728(5) 0.8725(4) 0.39488(15) 0.0188(11) Uani 1 1 d . . . . .
H2A H 0.951012 0.931997 0.422156 0.023 Uiso 1 1 calc R U . . .
H2B H 0.816577 0.924616 0.387128 0.023 Uiso 1 1 calc R U . . .
C1A C 0.2201(5) 0.4715(4) 0.45107(15) 0.0138(10) Uani 1 1 d . . . . .
H1AA H 0.165454 0.391226 0.465726 0.017 Uiso 1 1 calc R U . . .
C1B C 0.4987(4) 0.2293(4) 0.45105(14) 0.0117(9) Uani 1 1 d . . . . .
H1BA H 0.591040 0.248006 0.465631 0.014 Uiso 1 1 calc R U . . .
C3 C 0.9322(5) 0.8470(4) 0.34808(15) 0.0204(11) Uani 1 1 d . . . . .
H3A H 0.856144 0.778619 0.321797 0.024 Uiso 1 1 calc R U . . .
H3B H 1.000332 0.808184 0.356520 0.024 Uiso 1 1 calc R U . . .
C2A C 0.0247(4) 0.4972(4) 0.39765(15) 0.0150(10) Uani 1 1 d . . . . .
H2AA H 0.021429 0.572430 0.378915 0.018 Uiso 1 1 calc R U . . .
H2AB H -0.032469 0.488693 0.425647 0.018 Uiso 1 1 calc R U . . .
C2B C 0.4190(4) -0.0173(4) 0.40394(15) 0.0141(10) Uani 1 1 d . . . . .
H2BA H 0.323920 -0.092129 0.391185 0.017 Uiso 1 1 calc R U . . .
H2BB H 0.459429 -0.047320 0.432972 0.017 Uiso 1 1 calc R U . . .
C4 C 1.0044(4) 0.9853(4) 0.32795(16) 0.0179(10) Uani 1 1 d . . . . .
H4A H 0.932049 1.006000 0.309140 0.021 Uiso 1 1 calc R U . . .
H4B H 1.052271 1.060484 0.357341 0.021 Uiso 1 1 calc R U . . .
C3A C -0.0358(5) 0.3599(4) 0.36176(15) 0.0180(10) Uani 1 1 d . . . . .
H3AA H -0.027276 0.286252 0.380145 0.022 Uiso 1 1 calc R U . . .
H3AB H 0.019027 0.370355 0.332979 0.022 Uiso 1 1 calc R U . . .
C3B C 0.5097(4) 0.0024(4) 0.36190(15) 0.0163(10) Uani 1 1 d . . . . .
H3BA H 0.608972 0.061758 0.376300 0.020 Uiso 1 1 calc R U . . .
H3BB H 0.481337 0.050468 0.336016 0.020 Uiso 1 1 calc R U . . .
C5 C 1.1087(5) 0.9891(5) 0.29378(16) 0.0194(10) Uani 1 1 d . . . . .
C4A C -0.1889(4) 0.3145(4) 0.34093(15) 0.0153(10) Uani 1 1 d . . . . .
H4AA H -0.230356 0.214228 0.326209 0.018 Uiso 1 1 calc R U . . .
H4AB H -0.239167 0.323329 0.369646 0.018 Uiso 1 1 calc R U . . .
C4B C 0.4945(4) -0.1387(4) 0.33692(14) 0.0140(9) Uani 1 1 d . . . . .
H4BA H 0.522238 -0.186178 0.363177 0.017 Uiso 1 1 calc R U . . .
H4BB H 0.394646 -0.197636 0.323089 0.017 Uiso 1 1 calc R U . . .
C5A C -0.2131(5) 0.3958(5) 0.30117(16) 0.0165(10) Uani 1 1 d . . . . .
C5B C 0.5817(5) -0.1274(4) 0.29447(16) 0.0184(10) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 0.500000 0.000000 0.00872(19) Uani 1 2 d S . P . .
O1C O -0.6626(3) 0.1083(3) 0.20909(11) 0.0238(7) Uani 1 1 d . . . . .
O1D O -0.1738(3) 1.0000(3) 0.21204(12) 0.0257(8) Uani 1 1 d . . . . .
H1D H -0.219(4) 1.0047(4) 0.2387(16) 0.038 Uiso 1 1 calc R U . . .
O1E O 0.8451(3) 0.6356(3) 0.21539(12) 0.0276(8) Uani 1 1 d . . . . .
H1E H 0.8523(5) 0.603(4) 0.2433(17) 0.041 Uiso 1 1 calc R U . . .
O2C O -0.6464(3) -0.0792(3) 0.23554(12) 0.0292(8) Uani 1 1 d . . . . .
H2C H -0.739(5) -0.083(3) 0.2575(15) 0.044 Uiso 1 1 calc R U . . .
O2D O -0.0966(4) 1.2299(3) 0.22688(14) 0.0524(12) Uani 1 1 d . . . . .
O2E O 0.6160(3) 0.4955(3) 0.21233(10) 0.0186(7) Uani 1 1 d . . . . .
N1C N -0.2851(4) 0.2596(3) 0.08660(12) 0.0136(8) Uani 1 1 d . . . . .
N1D N 0.0939(4) 0.8861(3) 0.08020(12) 0.0141(8) Uani 1 1 d . . . . .
N1E N 0.3286(4) 0.4588(3) 0.07954(12) 0.0117(8) Uani 1 1 d . . . . .
N2C N -0.2781(4) 0.3871(4) 0.10201(14) 0.0232(9) Uani 1 1 d . . . . .
N2D N 0.2128(4) 0.8727(4) 0.09346(14) 0.0224(9) Uani 1 1 d . . . . .
N2E N 0.2190(4) 0.3490(4) 0.09105(13) 0.0174(9) Uani 1 1 d . . . . .
N3C N -0.1915(4) 0.4741(4) 0.07643(13) 0.0187(9) Uani 1 1 d . . . . .
N3D N 0.1942(4) 0.7512(4) 0.07150(13) 0.0184(9) Uani 1 1 d . . . . .
N3E N 0.1071(4) 0.3478(3) 0.06735(13) 0.0162(8) Uani 1 1 d . . . . .
N4C N -0.1416(3) 0.4047(3) 0.04442(12) 0.0112(8) Uani 1 1 d . . . . .
N4D N 0.0640(4) 0.6843(3) 0.04409(12) 0.0114(8) Uani 1 1 d . . . . .
N4E N 0.1417(4) 0.4588(3) 0.04021(12) 0.0112(8) Uani 1 1 d . . . . .
C1C C -0.2022(4) 0.2720(4) 0.05129(15) 0.0126(9) Uani 1 1 d . . . . .
H1CA H -0.188624 0.197641 0.033755 0.015 Uiso 1 1 calc R U . . .
C1D C 0.0038(5) 0.7694(4) 0.05028(15) 0.0151(10) Uani 1 1 d . . . . .
H1DA H -0.088654 0.750651 0.035827 0.018 Uiso 1 1 calc R U . . .
C1E C 0.2794(4) 0.5248(4) 0.04833(14) 0.0116(9) Uani 1 1 d . . . . .
H1EA H 0.334790 0.606032 0.034320 0.014 Uiso 1 1 calc R U . . .
C2C C -0.3728(4) 0.1313(4) 0.10627(15) 0.0178(10) Uani 1 1 d . . . . .
H2CA H -0.314933 0.082569 0.116457 0.021 Uiso 1 1 calc R U . . .
H2CB H -0.448311 0.068073 0.078750 0.021 Uiso 1 1 calc R U . . .
C2D C 0.0827(5) 1.0154(4) 0.09807(15) 0.0163(10) Uani 1 1 d . . . . .
H2DA H 0.044429 1.046841 0.068913 0.020 Uiso 1 1 calc R U . . .
H2DB H 0.177279 1.089813 0.111750 0.020 Uiso 1 1 calc R U . . .
C2E C 0.4733(4) 0.4938(4) 0.10021(15) 0.0158(10) Uani 1 1 d . . . . .
H2EA H 0.529580 0.502259 0.071930 0.019 Uiso 1 1 calc R U . . .
H2EB H 0.476214 0.417839 0.118558 0.019 Uiso 1 1 calc R U . . .
C3C C -0.4379(5) 0.1606(4) 0.15155(15) 0.0198(11) Uani 1 1 d . . . . .
H3CA H -0.511229 0.190686 0.140278 0.024 Uiso 1 1 calc R U . . .
H3CB H -0.365378 0.236922 0.176708 0.024 Uiso 1 1 calc R U . . .
C3D C -0.0120(5) 0.9940(4) 0.13942(15) 0.0147(10) Uani 1 1 d . . . . .
H3DA H -0.109551 0.929065 0.124641 0.018 Uiso 1 1 calc R U . . .
H3DB H 0.019034 0.951334 0.166691 0.018 Uiso 1 1 calc R U . . .
C3E C 0.5358(4) 0.6304(4) 0.13639(15) 0.0158(10) Uani 1 1 d . . . . .
H3EA H 0.480954 0.620490 0.165162 0.019 Uiso 1 1 calc R U . . .
H3EB H 0.529031 0.705231 0.118261 0.019 Uiso 1 1 calc R U . . .
C4C C -0.5020(4) 0.0277(4) 0.17589(15) 0.0184(10) Uani 1 1 d . . . . .
H4CA H -0.545230 -0.053776 0.148533 0.022 Uiso 1 1 calc R U . . .
H4CB H -0.426158 0.017232 0.197041 0.022 Uiso 1 1 calc R U . . .
C4D C -0.0069(5) 1.1332(4) 0.16201(16) 0.0203(11) Uani 1 1 d . . . . .
H4DA H 0.091813 1.197658 0.175553 0.024 Uiso 1 1 calc R U . . .
H4DB H -0.037687 1.174417 0.134191 0.024 Uiso 1 1 calc R U . . .
C4E C 0.6888(4) 0.6728(4) 0.15723(16) 0.0191(10) Uani 1 1 d . . . . .
H4EA H 0.738249 0.661732 0.128534 0.023 Uiso 1 1 calc R U . . .
H4EB H 0.732445 0.773267 0.171730 0.023 Uiso 1 1 calc R U . . .
C5C C -0.6107(4) 0.0253(5) 0.20852(15) 0.0165(10) Uani 1 1 d . . . . .
C5D C -0.0945(5) 1.1263(4) 0.20376(16) 0.0169(10) Uani 1 1 d . . . . .
C5E C 0.7104(5) 0.5910(4) 0.19717(15) 0.0158(10) Uani 1 1 d . . . . .
Cl1 Cl 0.85055(12) 0.17090(11) 0.49286(4) 0.0164(3) Uani 1 1 d . . . . .
O4 O 0.9708(3) 0.1740(3) 0.47142(11) 0.0284(8) Uani 1 1 d . . . . .
O5 O 0.7308(3) 0.0416(3) 0.47348(12) 0.0310(8) Uani 1 1 d . . . . .
O6 O 0.8778(3) 0.1828(3) 0.54737(11) 0.0303(8) Uani 1 1 d . . . . .
O7 O 0.8227(3) 0.2862(3) 0.47943(11) 0.0257(8) Uani 1 1 d . . . . .
Cl2 Cl 0.34899(12) 0.16825(11) -0.00922(4) 0.0162(2) Uani 1 1 d . . . . .
O8 O 0.3727(4) 0.1743(3) 0.04506(11) 0.0331(9) Uani 1 1 d . . . . .
O9 O 0.2293(3) 0.0395(3) -0.03024(12) 0.0328(9) Uani 1 1 d . . . . .
O10 O 0.4703(3) 0.1743(3) -0.03021(12) 0.0321(9) Uani 1 1 d . . . . .
O11 O 0.3210(3) 0.2847(3) -0.02144(11) 0.0241(8) Uani 1 1 d . . . . .
O3 O 0.2994(3) 0.5607(3) 0.26708(14) 0.0468(9) Uani 1 1 d . . . . .
C6 C 0.1600(7) 0.5658(6) 0.1885(2) 0.070(2) Uani 1 1 d . . . . .
H6A H 0.164394 0.482099 0.171532 0.084 Uiso 1 1 calc R U . . .
H6B H 0.235295 0.649790 0.179867 0.084 Uiso 1 1 calc R U . . .
H6C H 0.069098 0.564729 0.177047 0.084 Uiso 1 1 calc R U . . .
C7 C 0.1762(5) 0.5669(6) 0.2413(2) 0.0494(15) Uani 1 1 d . . . . .
H7A H 0.093256 0.486588 0.249032 0.059 Uiso 1 1 calc R U . . .
H7B H 0.172518 0.653053 0.257209 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3018(7) 0.4286(5) 0.2659(3) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.332608 0.404483 0.233847 0.079 Uiso 1 1 calc R U . . .
H8B H 0.206904 0.355318 0.267621 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4019(7) 0.4371(6) 0.3108(2) 0.0626(18) Uani 1 1 d . . . . .
H9A H 0.412656 0.349628 0.309201 0.094 Uiso 1 1 calc R U . . .
H9B H 0.365574 0.451723 0.342321 0.094 Uiso 1 1 calc R U . . .
H9C H 0.493178 0.515621 0.310413 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.984(3) . ?
Fe1 N1 1.984(3) 2_666 ?
Fe1 N1A 1.987(3) . ?
Fe1 N1A 1.987(3) 2_666 ?
Fe1 N1B 1.992(3) 2_666 ?
Fe1 N1B 1.992(3) . ?
O1 H1 0.88(5) . ?
O1 C5 1.308(5) . ?
O2 C5 1.231(5) . ?
O1A H1A 0.82(5) . ?
O1A C5A 1.317(5) . ?
O1B H1B 0.81(5) . ?
O1B C5B 1.297(5) . ?
O2A C5A 1.215(5) . ?
O2B C5B 1.220(5) . ?
N1 N2 1.355(4) . ?
N1 C1 1.320(5) . ?
N2 N3 1.293(4) . ?
N1A N2A 1.365(4) . ?
N1A C1A 1.314(5) . ?
N1B N2B 1.368(4) . ?
N1B C1B 1.318(4) . ?
N3 N4 1.348(4) . ?
N2A N3A 1.296(4) . ?
N2B N3B 1.296(4) . ?
N4 C1 1.321(5) . ?
N4 C2 1.486(5) . ?
N3A N4A 1.342(4) . ?
N3B N4B 1.338(4) . ?
N4A C1A 1.326(5) . ?
N4A C2A 1.471(5) . ?
N4B C1B 1.329(5) . ?
N4B C2B 1.463(5) . ?
C1 H1C 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(5) . ?
C1A H1AA 0.9500 . ?
C1B H1BA 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.516(5) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.514(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.485(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.519(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.519(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.494(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.506(5) . ?
Fe2 N4C 1.987(3) 2_565 ?
Fe2 N4C 1.987(3) . ?
Fe2 N4D 1.997(3) . ?
Fe2 N4D 1.997(3) 2_565 ?
Fe2 N4E 1.984(3) 2_565 ?
Fe2 N4E 1.984(3) . ?
O1C C5C 1.220(5) . ?
O1D H1D 0.90(4) . ?
O1D C5D 1.303(5) . ?
O1E H1E 0.86(4) . ?
O1E C5E 1.329(5) . ?
O2C H2C 1.18(5) . ?
O2C C5C 1.317(5) . ?
O2D C5D 1.220(5) . ?
O2E C5E 1.221(5) . ?
N1C N2C 1.347(4) . ?
N1C C1C 1.323(5) . ?
N1C C2C 1.467(5) . ?
N1D N2D 1.346(5) . ?
N1D C1D 1.331(5) . ?
N1D C2D 1.468(5) . ?
N1E N2E 1.342(4) . ?
N1E C1E 1.336(5) . ?
N1E C2E 1.459(5) . ?
N2C N3C 1.296(4) . ?
N2D N3D 1.294(4) . ?
N2E N3E 1.287(4) . ?
N3C N4C 1.358(4) . ?
N3D N4D 1.357(4) . ?
N3E N4E 1.373(4) . ?
N4C C1C 1.320(5) . ?
N4D C1D 1.314(5) . ?
N4E C1E 1.315(5) . ?
C1C H1CA 0.9500 . ?
C1D H1DA 0.9500 . ?
C1E H1EA 0.9500 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.513(5) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.526(5) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2E C3E 1.514(5) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.522(5) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.521(5) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.525(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.499(6) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.500(5) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.492(5) . ?
Cl1 O4 1.434(3) . ?
Cl1 O5 1.433(3) . ?
Cl1 O6 1.435(3) . ?
Cl1 O7 1.441(3) . ?
Cl2 O8 1.433(3) . ?
Cl2 O9 1.439(3) . ?
Cl2 O10 1.429(3) . ?
Cl2 O11 1.445(3) . ?
O3 C7 1.449(6) . ?
O3 C8 1.411(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.398(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.494(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 2_666 ?
N1 Fe1 N1A 90.92(13) 2_666 2_666 ?
N1 Fe1 N1A 89.09(13) 2_666 . ?
N1 Fe1 N1A 89.08(13) . 2_666 ?
N1 Fe1 N1A 90.92(13) . . ?
N1 Fe1 N1B 88.56(13) . 2_666 ?
N1 Fe1 N1B 88.56(13) 2_666 . ?
N1 Fe1 N1B 91.44(13) . . ?
N1 Fe1 N1B 91.44(13) 2_666 2_666 ?
N1A Fe1 N1A 180.0 2_666 . ?
N1A Fe1 N1B 88.71(13) 2_666 . ?
N1A Fe1 N1B 88.71(13) . 2_666 ?
N1A Fe1 N1B 91.29(13) . . ?
N1A Fe1 N1B 91.29(13) 2_666 2_666 ?
N1B Fe1 N1B 180.0 2_666 . ?
C5 O1 H1 109.5 . . ?
C5A O1A H1A 109.5 . . ?
C5B O1B H1B 109.5 . . ?
N2 N1 Fe1 124.2(3) . . ?
C1 N1 Fe1 129.5(3) . . ?
C1 N1 N2 106.2(3) . . ?
N3 N2 N1 110.2(3) . . ?
N2A N1A Fe1 123.1(3) . . ?
C1A N1A Fe1 130.6(3) . . ?
C1A N1A N2A 106.3(3) . . ?
N2B N1B Fe1 121.7(3) . . ?
C1B N1B Fe1 132.3(3) . . ?
C1B N1B N2B 105.8(3) . . ?
N2 N3 N4 106.3(3) . . ?
N3A N2A N1A 109.6(3) . . ?
N3B N2B N1B 109.7(3) . . ?
N3 N4 C2 123.7(3) . . ?
C1 N4 N3 108.9(3) . . ?
C1 N4 C2 127.4(3) . . ?
N2A N3A N4A 106.8(3) . . ?
N2B N3B N4B 107.2(3) . . ?
N3A N4A C2A 121.7(3) . . ?
C1A N4A N3A 108.9(4) . . ?
C1A N4A C2A 129.4(4) . . ?
N3B N4B C2B 119.7(3) . . ?
C1B N4B N3B 108.4(3) . . ?
C1B N4B C2B 131.8(4) . . ?
N1 C1 N4 108.3(4) . . ?
N1 C1 H1C 125.8 . . ?
N4 C1 H1C 125.8 . . ?
N4 C2 H2A 108.9 . . ?
N4 C2 H2B 108.9 . . ?
N4 C2 C3 113.2(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
N1A C1A N4A 108.4(4) . . ?
N1A C1A H1AA 125.8 . . ?
N4A C1A H1AA 125.8 . . ?
N1B C1B N4B 108.9(4) . . ?
N1B C1B H1BA 125.6 . . ?
N4B C1B H1BA 125.6 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 108.6(3) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N4A C2A H2AA 109.5 . . ?
N4A C2A H2AB 109.5 . . ?
N4A C2A C3A 110.5(3) . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
N4B C2B H2BA 109.4 . . ?
N4B C2B H2BB 109.4 . . ?
N4B C2B C3B 111.3(3) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.8(4) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C2A C3A C4A 112.0(4) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
C2B C3B H3BA 109.6 . . ?
C2B C3B H3BB 109.6 . . ?
C2B C3B C4B 110.2(3) . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
O1 C5 C4 114.2(4) . . ?
O2 C5 O1 122.6(4) . . ?
O2 C5 C4 123.1(4) . . ?
C3A C4A H4AA 108.6 . . ?
C3A C4A H4AB 108.6 . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A C3A 114.7(4) . . ?
C5A C4A H4AA 108.6 . . ?
C5A C4A H4AB 108.6 . . ?
C3B C4B H4BA 108.9 . . ?
C3B C4B H4BB 108.9 . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B C3B 113.2(3) . . ?
C5B C4B H4BA 108.9 . . ?
C5B C4B H4BB 108.9 . . ?
O1A C5A C4A 112.1(4) . . ?
O2A C5A O1A 124.0(4) . . ?
O2A C5A C4A 123.8(4) . . ?
O1B C5B C4B 117.9(4) . . ?
O2B C5B O1B 120.0(4) . . ?
O2B C5B C4B 122.0(4) . . ?
N4C Fe2 N4C 180.0 2_565 . ?
N4C Fe2 N4D 91.60(13) . . ?
N4C Fe2 N4D 88.40(13) 2_565 . ?
N4C Fe2 N4D 91.60(13) 2_565 2_565 ?
N4C Fe2 N4D 88.40(13) . 2_565 ?
N4D Fe2 N4D 180.00(16) . 2_565 ?
N4E Fe2 N4C 90.89(13) 2_565 2_565 ?
N4E Fe2 N4C 89.11(13) . 2_565 ?
N4E Fe2 N4C 89.11(13) 2_565 . ?
N4E Fe2 N4C 90.89(13) . . ?
N4E Fe2 N4D 90.90(13) 2_565 2_565 ?
N4E Fe2 N4D 89.11(13) . 2_565 ?
N4E Fe2 N4D 89.10(13) 2_565 . ?
N4E Fe2 N4D 90.89(13) . . ?
N4E Fe2 N4E 180.0 . 2_565 ?
C5D O1D H1D 109.5 . . ?
C5E O1E H1E 109.5 . . ?
C5C O2C H2C 109.5 . . ?
N2C N1C C2C 124.2(3) . . ?
C1C N1C N2C 108.3(3) . . ?
C1C N1C C2C 127.5(3) . . ?
N2D N1D C2D 120.4(3) . . ?
C1D N1D N2D 108.3(3) . . ?
C1D N1D C2D 131.4(4) . . ?
N2E N1E C2E 122.6(3) . . ?
C1E N1E N2E 108.2(3) . . ?
C1E N1E C2E 129.1(4) . . ?
N3C N2C N1C 107.0(3) . . ?
N3D N2D N1D 106.9(3) . . ?
N3E N2E N1E 107.4(3) . . ?
N2C N3C N4C 109.8(3) . . ?
N2D N3D N4D 109.9(3) . . ?
N2E N3E N4E 109.9(3) . . ?
N3C N4C Fe2 123.0(3) . . ?
C1C N4C Fe2 130.8(3) . . ?
C1C N4C N3C 106.1(3) . . ?
N3D N4D Fe2 122.3(3) . . ?
C1D N4D Fe2 131.1(3) . . ?
C1D N4D N3D 106.4(3) . . ?
N3E N4E Fe2 123.1(3) . . ?
C1E N4E Fe2 131.1(3) . . ?
C1E N4E N3E 105.8(3) . . ?
N1C C1C H1CA 125.6 . . ?
N4C C1C N1C 108.8(4) . . ?
N4C C1C H1CA 125.6 . . ?
N1D C1D H1DA 125.7 . . ?
N4D C1D N1D 108.5(4) . . ?
N4D C1D H1DA 125.7 . . ?
N1E C1E H1EA 125.6 . . ?
N4E C1E N1E 108.8(4) . . ?
N4E C1E H1EA 125.6 . . ?
N1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
N1C C2C C3C 112.4(3) . . ?
H2CA C2C H2CB 107.9 . . ?
C3C C2C H2CA 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
N1D C2D H2DA 109.3 . . ?
N1D C2D H2DB 109.3 . . ?
N1D C2D C3D 111.6(3) . . ?
H2DA C2D H2DB 108.0 . . ?
C3D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
N1E C2E H2EA 109.5 . . ?
N1E C2E H2EB 109.5 . . ?
N1E C2E C3E 110.5(3) . . ?
H2EA C2E H2EB 108.1 . . ?
C3E C2E H2EA 109.5 . . ?
C3E C2E H2EB 109.5 . . ?
C2C C3C H3CA 109.9 . . ?
C2C C3C H3CB 109.9 . . ?
C2C C3C C4C 108.8(3) . . ?
H3CA C3C H3CB 108.3 . . ?
C4C C3C H3CA 109.9 . . ?
C4C C3C H3CB 109.9 . . ?
C2D C3D H3DA 109.6 . . ?
C2D C3D H3DB 109.6 . . ?
H3DA C3D H3DB 108.1 . . ?
C4D C3D C2D 110.5(3) . . ?
C4D C3D H3DA 109.6 . . ?
C4D C3D H3DB 109.6 . . ?
C2E C3E H3EA 109.2 . . ?
C2E C3E H3EB 109.2 . . ?
C2E C3E C4E 111.9(4) . . ?
H3EA C3E H3EB 107.9 . . ?
C4E C3E H3EA 109.2 . . ?
C4E C3E H3EB 109.2 . . ?
C3C C4C H4CA 108.7 . . ?
C3C C4C H4CB 108.7 . . ?
H4CA C4C H4CB 107.6 . . ?
C5C C4C C3C 114.1(4) . . ?
C5C C4C H4CA 108.7 . . ?
C5C C4C H4CB 108.7 . . ?
C3D C4D H4DA 108.4 . . ?
C3D C4D H4DB 108.4 . . ?
H4DA C4D H4DB 107.4 . . ?
C5D C4D C3D 115.6(4) . . ?
C5D C4D H4DA 108.4 . . ?
C5D C4D H4DB 108.4 . . ?
C3E C4E H4EA 108.6 . . ?
C3E C4E H4EB 108.6 . . ?
H4EA C4E H4EB 107.6 . . ?
C5E C4E C3E 114.6(4) . . ?
C5E C4E H4EA 108.6 . . ?
C5E C4E H4EB 108.6 . . ?
O1C C5C O2C 123.8(4) . . ?
O1C C5C C4C 124.0(4) . . ?
O2C C5C C4C 112.2(4) . . ?
O1D C5D C4D 114.8(4) . . ?
O2D C5D O1D 122.1(4) . . ?
O2D C5D C4D 123.0(4) . . ?
O1E C5E C4E 112.2(4) . . ?
O2E C5E O1E 123.3(4) . . ?
O2E C5E C4E 124.5(4) . . ?
O4 Cl1 O6 109.21(19) . . ?
O4 Cl1 O7 109.55(19) . . ?
O5 Cl1 O4 109.83(19) . . ?
O5 Cl1 O6 109.4(2) . . ?
O5 Cl1 O7 109.33(19) . . ?
O6 Cl1 O7 109.51(18) . . ?
O8 Cl2 O9 109.0(2) . . ?
O8 Cl2 O11 109.79(18) . . ?
O9 Cl2 O11 108.93(18) . . ?
O10 Cl2 O8 109.5(2) . . ?
O10 Cl2 O9 110.1(2) . . ?
O10 Cl2 O11 109.58(19) . . ?
C8 O3 C7 118.1(4) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
O3 C7 H7A 107.3 . . ?
O3 C7 H7B 107.3 . . ?
C6 C7 O3 120.0(6) . . ?
C6 C7 H7A 107.3 . . ?
C6 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
O3 C8 H8A 110.2 . . ?
O3 C8 H8B 110.2 . . ?
O3 C8 C9 107.6(5) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 N3 177.2(3) . . . . ?
Fe1 N1 C1 N4 -176.9(3) . . . . ?
Fe1 N1A N2A N3A 177.8(2) . . . . ?
Fe1 N1A C1A N4A -177.3(2) . . . . ?
Fe1 N1B N2B N3B -174.4(3) . . . . ?
Fe1 N1B C1B N4B 173.7(3) . . . . ?
N1 N2 N3 N4 -0.1(5) . . . . ?
N2 N1 C1 N4 -0.1(5) . . . . ?
N2 N3 N4 C1 0.0(5) . . . . ?
N2 N3 N4 C2 178.7(4) . . . . ?
N1A N2A N3A N4A 0.1(4) . . . . ?
N1B N2B N3B N4B -0.4(4) . . . . ?
N3 N4 C1 N1 0.0(5) . . . . ?
N3 N4 C2 C3 12.8(6) . . . . ?
N2A N1A C1A N4A 0.9(4) . . . . ?
N2A N3A N4A C1A 0.5(4) . . . . ?
N2A N3A N4A C2A -179.0(3) . . . . ?
N2B N1B C1B N4B -0.3(4) . . . . ?
N2B N3B N4B C1B 0.2(4) . . . . ?
N2B N3B N4B C2B 178.8(3) . . . . ?
N4 C2 C3 C4 172.3(4) . . . . ?
N3A N4A C1A N1A -0.9(4) . . . . ?
N3A N4A C2A C3A 112.2(4) . . . . ?
N3B N4B C1B N1B 0.0(4) . . . . ?
N3B N4B C2B C3B 105.9(4) . . . . ?
N4A C2A C3A C4A 177.1(3) . . . . ?
N4B C2B C3B C4B -168.3(3) . . . . ?
C1 N1 N2 N3 0.1(5) . . . . ?
C1 N4 C2 C3 -168.7(4) . . . . ?
C2 N4 C1 N1 -178.6(4) . . . . ?
C2 C3 C4 C5 159.7(4) . . . . ?
C1A N1A N2A N3A -0.6(4) . . . . ?
C1A N4A C2A C3A -67.2(5) . . . . ?
C1B N1B N2B N3B 0.4(4) . . . . ?
C1B N4B C2B C3B -75.8(5) . . . . ?
C3 C4 C5 O1 165.6(4) . . . . ?
C3 C4 C5 O2 -16.6(6) . . . . ?
C2A N4A C1A N1A 178.5(4) . . . . ?
C2A C3A C4A C5A 74.4(5) . . . . ?
C2B N4B C1B N1B -178.4(4) . . . . ?
C2B C3B C4B C5B 179.9(4) . . . . ?
C3A C4A C5A O1A 172.8(4) . . . . ?
C3A C4A C5A O2A -6.4(6) . . . . ?
C3B C4B C5B O1B -158.4(4) . . . . ?
C3B C4B C5B O2B 20.1(6) . . . . ?
Fe2 N4C C1C N1C 177.1(3) . . . . ?
Fe2 N4D C1D N1D -174.1(3) . . . . ?
Fe2 N4E C1E N1E 178.0(2) . . . . ?
N1C N2C N3C N4C -0.1(5) . . . . ?
N1C C2C C3C C4C -168.8(4) . . . . ?
N1D N2D N3D N4D -0.2(5) . . . . ?
N1D C2D C3D C4D 172.7(3) . . . . ?
N1E N2E N3E N4E -0.7(4) . . . . ?
N1E C2E C3E C4E -177.9(3) . . . . ?
N2C N1C C1C N4C 0.8(5) . . . . ?
N2C N1C C2C C3C -8.8(6) . . . . ?
N2C N3C N4C Fe2 -177.6(3) . . . . ?
N2C N3C N4C C1C 0.5(5) . . . . ?
N2D N1D C1D N4D -0.7(4) . . . . ?
N2D N1D C2D C3D -106.8(4) . . . . ?
N2D N3D N4D Fe2 175.0(3) . . . . ?
N2D N3D N4D C1D -0.2(4) . . . . ?
N2E N1E C1E N4E 0.1(4) . . . . ?
N2E N1E C2E C3E -112.3(4) . . . . ?
N2E N3E N4E Fe2 -177.9(3) . . . . ?
N2E N3E N4E C1E 0.8(4) . . . . ?
N3C N4C C1C N1C -0.8(4) . . . . ?
N3D N4D C1D N1D 0.6(4) . . . . ?
N3E N4E C1E N1E -0.5(4) . . . . ?
C1C N1C N2C N3C -0.4(5) . . . . ?
C1C N1C C2C C3C 172.1(4) . . . . ?
C1D N1D N2D N3D 0.6(5) . . . . ?
C1D N1D C2D C3D 74.4(5) . . . . ?
C1E N1E N2E N3E 0.4(4) . . . . ?
C1E N1E C2E C3E 66.5(5) . . . . ?
C2C N1C N2C N3C -179.7(4) . . . . ?
C2C N1C C1C N4C 180.0(4) . . . . ?
C2C C3C C4C C5C -159.8(4) . . . . ?
C2D N1D N2D N3D -178.4(3) . . . . ?
C2D N1D C1D N4D 178.1(4) . . . . ?
C2D C3D C4D C5D -179.2(4) . . . . ?
C2E N1E N2E N3E 179.3(3) . . . . ?
C2E N1E C1E N4E -178.7(4) . . . . ?
C2E C3E C4E C5E -75.3(5) . . . . ?
C3C C4C C5C O1C 12.4(6) . . . . ?
C3C C4C C5C O2C -169.3(4) . . . . ?
C3D C4D C5D O1D -6.1(6) . . . . ?
C3D C4D C5D O2D 176.9(5) . . . . ?
C3E C4E C5E O1E -177.6(4) . . . . ?
C3E C4E C5E O2E 1.2(6) . . . . ?
C7 O3 C8 C9 -156.1(5) . . . . ?
C8 O3 C7 C6 -80.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2024832'
loop_
_audit_author_name
_audit_author_address
'Berthold Stoeger'
;X Ray Center, TU Wien
Austria
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C8 H16 Cl1 Gd1 N8 O7'
_chemical_formula_weight         529
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   18.0057(4)
_cell_length_b                   11.2323(6)
_cell_length_c                   8.0169(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.838(3)
_cell_angle_gamma                90
_cell_volume                     1620.5(2)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    10229
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      62.3
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1028

_exptl_absorpt_coefficient_mu    4.311
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear colourless'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.96

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            9983
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_full        32.57
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2927
_reflns_number_gt                2505
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0367
_refine_ls_R_factor_all          0.0431
_refine_ls_wR_factor_ref         0.0375
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2927
_refine_ls_number_parameters     140
_refine_ls_number_restraints     8
_refine_ls_number_constraints    8
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          0.0433
_refine_ls_shift/su_mean         0.0015
_refine_diff_density_max         2.44
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Gd -0.1653 3.9035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       unknown
_computing_cell_refinement       unknown
_computing_data_reduction        unknown
_computing_structure_solution    unknown
_computing_structure_refinement  ?
_computing_molecular_graphics    unknown
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5 0.06226(2) 0.25 Uani 0.01189(6) 4 1 d . . .
Cl1 Cl 0 0 0 Uani 0.0303(4) 4 1 d . . .
O1 O 0.55195(14) 0.0876(2) -0.0129(3) Uani 0.0152(7) 8 1 d . . .
O2 O 0.58439(15) -0.1056(2) 0.2270(3) Uani 0.0175(7) 8 1 d . . .
Ow1 O 0.5 0.2820(3) 0.25 Uani 0.0171(10) 4 1 d . . .
Ow2 O 0.38521(17) 0.1384(2) 0.1304(4) Uani 0.0242(8) 8 1 d . . .
N1 N 0.68603(17) -0.4356(3) 0.3122(4) Uani 0.0171(8) 8 1 d . . .
N2 N 0.7450(2) -0.4622(3) 0.4142(4) Uani 0.0266(10) 8 1 d . . .
N3 N 0.7456(2) -0.5776(3) 0.4276(4) Uani 0.0300(11) 8 1 d . . .
N4 N 0.6845(2) -0.6271(3) 0.3361(4) Uani 0.0211(9) 8 1 d . . .
C1 C 0.6521(2) -0.5374(3) 0.2683(5) Uani 0.0215(10) 8 1 d . . .
C2 C 0.6636(2) -0.3135(3) 0.2721(4) Uani 0.0198(10) 8 1 d . . .
C3 C 0.6278(2) -0.2554(3) 0.4204(4) Uani 0.0171(9) 8 1 d . . .
C4 C 0.58693(19) -0.1431(3) 0.3748(4) Uani 0.0121(8) 8 1 d . . .
H21 H 0.6240(17) -0.332(4) 0.191(4) Uiso 0.024 8 1 d . . .
H31 H 0.6634(19) -0.238(4) 0.510(4) Uiso 0.024 8 1 d . . .
H1 H 0.6086(15) -0.540(4) 0.203(5) Uiso 0.024 8 1 d . . .
H22 H 0.7062(15) -0.277(4) 0.222(5) Uiso 0.024 8 1 d . . .
H32 H 0.594(2) -0.313(3) 0.468(5) Uiso 0.024 8 1 d . . .
Hw21 H 0.360(2) 0.102(4) 0.057(4) Uiso 0.024 8 1 d . . .
Hw1 H 0.478(2) 0.322(3) 0.176(4) Uiso 0.024 8 1 d . . .
Hw22 H 0.369(2) 0.2080(15) 0.141(6) Uiso 0.024 8 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O1 . . 2.350(2) ?
Gd1 O1 . 2_655 2.350(2) ?
O1 C4 . 4_554 1.278(4) ?
O2 C4 . . 1.257(4) ?
Ow1 Hw1 . . 0.84(4) ?
Ow1 Hw1 . 2_655 0.84(4) ?
Ow2 Hw21 . . 0.84(4) ?
Ow2 Hw22 . . 0.84(2) ?
N1 N2 . . 1.353(5) ?
N1 C1 . . 1.338(5) ?
N1 C2 . . 1.462(5) ?
N2 N3 . . 1.301(5) ?
N3 N4 . . 1.416(5) ?
N4 C1 . . 1.277(5) ?
C1 H1 . . 0.93(3) ?
C2 C3 . . 1.518(5) ?
C2 H21 . . 0.97(3) ?
C2 H22 . . 0.97(3) ?
C3 C4 . . 1.500(5) ?
C3 H31 . . 0.97(3) ?
C3 H32 . . 0.97(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Gd1 O1 . . 2_655 166.09(8) ?
Gd1 O1 C4 . . 4_554 155.5(2) ?
Hw1 Ow1 Hw1 . . 2_655 115(4) ?
Hw21 Ow2 Hw22 . . . 110(4) ?
N2 N1 C1 . . . 108.3(3) ?
N2 N1 C2 . . . 123.1(3) ?
C1 N1 C2 . . . 128.5(3) ?
N1 N2 N3 . . . 105.9(3) ?
N2 N3 N4 . . . 110.1(3) ?
N3 N4 C1 . . . 104.3(3) ?
N1 C1 N4 . . . 111.3(3) ?
N1 C1 H1 . . . 123(3) ?
N4 C1 H1 . . . 126(3) ?
N1 C2 C3 . . . 110.6(3) ?
N1 C2 H21 . . . 98(3) ?
N1 C2 H22 . . . 106(2) ?
C3 C2 H21 . . . 107(2) ?
C3 C2 H22 . . . 120(2) ?
H21 C2 H22 . . . 113(3) ?
C2 C3 C4 . . . 112.8(3) ?
C2 C3 H31 . . . 113(2) ?
C2 C3 H32 . . . 108(2) ?
C4 C3 H31 . . . 108(3) ?
C4 C3 H32 . . . 111(2) ?
H31 C3 H32 . . . 104(3) ?
O1 C4 O2 4_555 . . 119.8(3) ?
O1 C4 C3 4_555 . . 119.2(3) ?
O2 C4 C3 . . . 121.0(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
Ow2 Hw21 N3 . . 8_444 0.84(4) 2.29(4) 3.027(5) 147(4) ?
Ow1 Hw1 Cl1 . . 5_555 0.84(4) 2.48(4) 3.164(3) 139(4) ?
Ow2 Hw22 N4 . . 2_665 0.84(2) 2.10(3) 2.933(4) 173(4) ?
