# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2254508'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Fe N4'
_chemical_formula_sum            'C18 H16 Fe N4'
_chemical_formula_weight         344.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   5.84340(10)
_cell_length_b                   28.9507(4)
_cell_length_c                   9.35340(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.1180(10)
_cell_angle_gamma                90
_cell_volume                     1562.33(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4194
_cell_measurement_theta_min      5.0200
_cell_measurement_theta_max      75.6050

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.763
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.24529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            7572
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         75.898
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3231
_reflns_number_gt                2904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+0.2576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3231
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1137(4) 0.54127(8) 0.2994(2) 0.0511(5) Uani 1 1 d . . . . .
C2 C 0.0754(6) 0.50548(11) 0.2091(3) 0.0657(8) Uani 1 1 d . . . . .
H2 H 0.189187 0.498196 0.153610 0.079 Uiso 1 1 calc R U . . .
C3 C -0.1210(7) 0.47862(10) 0.1924(4) 0.0713(9) Uani 1 1 d . . . . .
H3 H -0.137834 0.453607 0.129234 0.086 Uiso 1 1 calc R U . . .
C4 C -0.2905(6) 0.48972(10) 0.2712(4) 0.0694(9) Uani 1 1 d . . . . .
H4 H -0.425827 0.472317 0.262029 0.083 Uiso 1 1 calc R U . . .
C5 C -0.2605(5) 0.52680(9) 0.3645(3) 0.0527(6) Uani 1 1 d . . . . .
H5 H -0.374898 0.534991 0.418514 0.063 Uiso 1 1 calc R U . . .
C6 C -0.0551(4) 0.55168(8) 0.3759(2) 0.0407(5) Uani 1 1 d . . . . .
C9 C -0.0068(4) 0.59060(8) 0.4767(2) 0.0397(5) Uani 1 1 d . . . . .
N10 N -0.1752(4) 0.61109(8) 0.5397(2) 0.0515(5) Uani 1 1 d . . . . .
N11 N -0.0781(4) 0.64285(9) 0.6309(2) 0.0548(5) Uani 1 1 d . . . . .
N12 N 0.1491(4) 0.64237(7) 0.62532(19) 0.0447(4) Uani 1 1 d . . . . .
C13 C 0.2003(4) 0.61071(8) 0.5311(2) 0.0426(5) Uani 1 1 d . . . . .
H13 H 0.345380 0.603863 0.507706 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3080(5) 0.66966(8) 0.7317(3) 0.0515(6) Uani 1 1 d . . . . .
H14A H 0.228646 0.697059 0.757949 0.062 Uiso 1 1 calc R U . . .
H14B H 0.440178 0.679510 0.688358 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3903(4) 0.64189(7) 0.8645(2) 0.0372(4) Uani 1 1 d . . . . .
C16 C 0.2655(4) 0.63225(8) 0.9808(3) 0.0443(5) Uani 1 1 d . . . . .
H16 H 0.116171 0.642122 0.987628 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4102(5) 0.60493(9) 1.0838(2) 0.0512(6) Uani 1 1 d . . . . .
H17 H 0.372492 0.594025 1.170678 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6208(5) 0.59711(8) 1.0323(3) 0.0492(6) Uani 1 1 d . . . . .
H18 H 0.745662 0.580117 1.079051 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6093(4) 0.61957(8) 0.8970(2) 0.0422(5) Uani 1 1 d . . . . .
H19 H 0.724968 0.619723 0.839261 0.051 Uiso 1 1 calc R U . . .
Fe20 Fe 0.56433(6) 0.66666(2) 1.05413(3) 0.03615(13) Uani 1 1 d . . . . .
C21 C 0.5849(5) 0.73697(9) 1.0367(3) 0.0620(8) Uani 1 1 d . . . . .
H21 H 0.519029 0.754745 0.958007 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4787(5) 0.72441(11) 1.1588(4) 0.0670(9) Uani 1 1 d . . . . .
H22 H 0.330273 0.732363 1.173984 0.080 Uiso 1 1 calc R U . . .
C23 C 0.6412(6) 0.69764(12) 1.2522(3) 0.0670(8) Uani 1 1 d . . . . .
H23 H 0.618278 0.685028 1.340284 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8412(5) 0.69340(10) 1.1898(3) 0.0605(7) Uani 1 1 d . . . . .
H24 H 0.974309 0.677368 1.229045 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8084(5) 0.71727(9) 1.0585(3) 0.0578(6) Uani 1 1 d . . . . .
H25 H 0.916221 0.719762 0.995631 0.069 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
N1 C2 1.333(4) . ?
N1 C6 1.341(3) . ?
C2 C3 1.375(5) . ?
C3 C4 1.363(5) . ?
C4 C5 1.377(4) . ?
C5 C6 1.389(3) . ?
C6 C9 1.467(3) . ?
C9 N10 1.361(3) . ?
C9 C13 1.366(3) . ?
N10 N11 1.320(3) . ?
N11 N12 1.337(3) . ?
N12 C13 1.338(3) . ?
N12 C14 1.478(3) . ?
C14 C15 1.494(3) . ?
C15 C19 1.423(3) . ?
C15 C16 1.430(3) . ?
C15 Fe20 2.0302(19) . ?
C16 C17 1.418(4) . ?
C16 Fe20 2.033(2) . ?
C17 C18 1.409(4) . ?
C17 Fe20 2.040(2) . ?
C18 C19 1.414(3) . ?
C18 Fe20 2.056(2) . ?
C19 Fe20 2.052(2) . ?
Fe20 C22 2.039(3) . ?
Fe20 C25 2.041(3) . ?
Fe20 C23 2.043(2) . ?
Fe20 C24 2.044(2) . ?
Fe20 C21 2.047(3) . ?
C21 C25 1.410(4) . ?
C21 C22 1.430(5) . ?
C22 C23 1.415(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.396(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 116.7(3) . . ?
N1 C2 C3 124.4(3) . . ?
C4 C3 C2 118.1(3) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 C6 118.3(3) . . ?
N1 C6 C5 122.8(2) . . ?
N1 C6 C9 115.6(2) . . ?
C5 C6 C9 121.6(2) . . ?
N10 C9 C13 108.1(2) . . ?
N10 C9 C6 122.3(2) . . ?
C13 C9 C6 129.4(2) . . ?
N11 N10 C9 108.5(2) . . ?
N10 N11 N12 107.2(2) . . ?
N11 N12 C13 111.1(2) . . ?
N11 N12 C14 119.4(2) . . ?
C13 N12 C14 128.9(2) . . ?
N12 C13 C9 105.1(2) . . ?
N12 C14 C15 110.93(18) . . ?
C19 C15 C16 107.39(19) . . ?
C19 C15 C14 125.6(2) . . ?
C16 C15 C14 127.0(2) . . ?
C19 C15 Fe20 70.41(12) . . ?
C16 C15 Fe20 69.50(12) . . ?
C14 C15 Fe20 125.95(15) . . ?
C17 C16 C15 107.7(2) . . ?
C17 C16 Fe20 69.89(14) . . ?
C15 C16 Fe20 69.30(12) . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 Fe20 70.48(14) . . ?
C16 C17 Fe20 69.36(13) . . ?
C17 C18 C19 108.2(2) . . ?
C17 C18 Fe20 69.27(14) . . ?
C19 C18 Fe20 69.70(13) . . ?
C18 C19 C15 108.3(2) . . ?
C18 C19 Fe20 70.02(13) . . ?
C15 C19 Fe20 68.80(12) . . ?
C15 Fe20 C16 41.20(9) . . ?
C15 Fe20 C22 125.58(11) . . ?
C16 Fe20 C22 107.51(11) . . ?
C15 Fe20 C17 68.81(9) . . ?
C16 Fe20 C17 40.75(11) . . ?
C22 Fe20 C17 120.38(13) . . ?
C15 Fe20 C25 121.51(11) . . ?
C16 Fe20 C25 156.75(12) . . ?
C22 Fe20 C25 68.01(13) . . ?
C17 Fe20 C25 161.55(13) . . ?
C15 Fe20 C23 162.71(13) . . ?
C16 Fe20 C23 125.08(12) . . ?
C22 Fe20 C23 40.56(14) . . ?
C17 Fe20 C23 107.43(12) . . ?
C25 Fe20 C23 67.31(13) . . ?
C15 Fe20 C24 156.05(12) . . ?
C16 Fe20 C24 161.50(12) . . ?
C22 Fe20 C24 67.76(13) . . ?
C17 Fe20 C24 124.79(12) . . ?
C25 Fe20 C24 39.97(13) . . ?
C23 Fe20 C24 39.82(13) . . ?
C15 Fe20 C21 108.01(10) . . ?
C16 Fe20 C21 121.23(11) . . ?
C22 Fe20 C21 40.97(14) . . ?
C17 Fe20 C21 156.15(13) . . ?
C25 Fe20 C21 40.36(12) . . ?
C23 Fe20 C21 68.19(13) . . ?
C24 Fe20 C21 67.79(12) . . ?
C15 Fe20 C19 40.79(9) . . ?
C16 Fe20 C19 68.48(10) . . ?
C22 Fe20 C19 163.24(13) . . ?
C17 Fe20 C19 67.96(10) . . ?
C25 Fe20 C19 108.84(11) . . ?
C23 Fe20 C19 155.02(13) . . ?
C24 Fe20 C19 121.20(12) . . ?
C21 Fe20 C19 126.01(12) . . ?
C15 Fe20 C18 68.48(9) . . ?
C16 Fe20 C18 68.23(11) . . ?
C22 Fe20 C18 154.98(14) . . ?
C17 Fe20 C18 40.25(12) . . ?
C25 Fe20 C18 125.64(12) . . ?
C23 Fe20 C18 120.30(12) . . ?
C24 Fe20 C18 108.01(11) . . ?
C21 Fe20 C18 162.49(14) . . ?
C19 Fe20 C18 40.28(10) . . ?
C25 C21 C22 106.9(3) . . ?
C25 C21 Fe20 69.57(15) . . ?
C22 C21 Fe20 69.22(16) . . ?
C23 C22 C21 107.4(3) . . ?
C23 C22 Fe20 69.87(16) . . ?
C21 C22 Fe20 69.81(15) . . ?
C24 C23 C22 108.4(3) . . ?
C24 C23 Fe20 70.10(15) . . ?
C22 C23 Fe20 69.57(15) . . ?
C23 C24 C25 108.6(3) . . ?
C23 C24 Fe20 70.07(15) . . ?
C25 C24 Fe20 69.90(15) . . ?
C24 C25 C21 108.8(3) . . ?
C24 C25 Fe20 70.13(16) . . ?
C21 C25 Fe20 70.07(16) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2254509'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Fe N4'
_chemical_formula_sum            'C18 H16 Fe N4'
_chemical_formula_weight         344.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   5.80020(10)
_cell_length_b                   29.8989(3)
_cell_length_c                   9.08040(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.8360(10)
_cell_angle_gamma                90
_cell_volume                     1535.37(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4124
_cell_measurement_theta_min      5.2050
_cell_measurement_theta_max      75.8220

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    7.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.38048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            7469
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         75.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3179
_reflns_number_gt                2902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.2951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3179
_refine_ls_number_parameters     210
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.8879(6) 0.00525(9) 1.1605(3) 0.0769(9) Uani 0.64(3) 1 d . . P A 1
C5A C 0.6607(7) 0.01867(11) 1.3382(4) 0.0903(11) Uani 0.64(3) 1 d . . P A 1
H5A H 0.631315 0.035697 1.417743 0.108 Uiso 0.64(3) 1 calc R U P A 1
N1B N 0.6607(7) 0.01867(11) 1.3382(4) 0.0903(11) Uani 0.36(3) 1 d . . P A 2
C5B C 0.8879(6) 0.00525(9) 1.1605(3) 0.0769(9) Uani 0.36(3) 1 d . . P A 2
H5B H 1.014319 0.012694 1.117736 0.092 Uiso 0.36(3) 1 calc R U P A 2
C2 C 0.7485(8) -0.03047(11) 1.1097(4) 0.0856(10) Uani 1 1 d . . . . .
H2 H 0.778023 -0.047118 1.029320 0.103 Uiso 1 1 calc R U . A 1
C3 C 0.5683(8) -0.04238(11) 1.1728(5) 0.0898(10) Uani 1 1 d . . . . .
H3 H 0.476552 -0.067381 1.138700 0.108 Uiso 1 1 calc R U . . .
C4 C 0.5240(9) -0.01708(13) 1.2871(6) 0.1129(16) Uani 1 1 d . . . . .
H4 H 0.398260 -0.024390 1.330743 0.136 Uiso 1 1 calc R U . A 1
C6 C 0.8392(5) 0.02938(8) 1.2731(3) 0.0554(6) Uani 1 1 d . . . . .
C7 C 0.9932(7) 0.06872(9) 1.3316(3) 0.0751(9) Uani 1 1 d . . . . .
H7A H 0.937298 0.082225 1.414293 0.090 Uiso 1 1 calc R U . . .
H7B H 1.153396 0.058299 1.371036 0.090 Uiso 1 1 calc R U . . .
C9 C 0.9183(4) 0.15446(7) 1.0479(2) 0.0429(4) Uani 1 1 d . . . . .
N10 N 1.1532(4) 0.14490(7) 1.0766(2) 0.0546(5) Uani 1 1 d . . . . .
N11 N 1.2007(4) 0.11327(7) 1.1792(3) 0.0592(5) Uani 1 1 d . . . . .
N12 N 0.9963(4) 0.10271(6) 1.2163(2) 0.0543(5) Uani 1 1 d . . . . .
C13 C 0.8168(5) 0.12750(8) 1.1385(3) 0.0518(5) Uani 1 1 d . . . . .
H13 H 0.658968 0.126608 1.144644 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8106(4) 0.18829(7) 0.9392(2) 0.0435(4) Uani 1 1 d . . . . .
C16 C 0.5648(4) 0.19270(8) 0.8701(3) 0.0491(5) Uani 1 1 d . . . . .
H16 H 0.443743 0.174790 0.889302 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5372(5) 0.22917(8) 0.7670(3) 0.0548(6) Uani 1 1 d . . . . .
H17 H 0.395020 0.239292 0.707631 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7644(5) 0.24745(7) 0.7703(3) 0.0540(6) Uani 1 1 d . . . . .
H18 H 0.797017 0.271525 0.713362 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9331(4) 0.22249(7) 0.8761(3) 0.0479(5) Uani 1 1 d . . . . .
H19 H 1.095428 0.227467 0.900349 0.058 Uiso 1 1 calc R U . . .
Fe20 Fe 0.75628(6) 0.18182(2) 0.70870(3) 0.03953(14) Uani 1 1 d . . . . .
C21 C 0.8548(5) 0.11885(8) 0.6675(3) 0.0561(6) Uani 1 1 d . . . . .
H21 H 0.901859 0.096725 0.739920 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6251(5) 0.12658(8) 0.5861(3) 0.0584(6) Uani 1 1 d . . . . .
H22 H 0.492637 0.110146 0.594799 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6247(6) 0.16246(9) 0.4904(3) 0.0676(7) Uani 1 1 d . . . . .
H23 H 0.492101 0.174363 0.425385 0.081 Uiso 1 1 calc R U . . .
C24 C 0.8560(8) 0.17792(9) 0.5073(4) 0.0773(10) Uani 1 1 d . . . . .
H24 H 0.905162 0.201510 0.454926 0.093 Uiso 1 1 calc R U . . .
C25 C 1.0044(5) 0.15074(11) 0.6203(4) 0.0720(8) Uani 1 1 d . . . . .
H25 H 1.166955 0.153520 0.655664 0.086 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
N1A C6 1.332(3) . ?
N1A C2 1.357(4) . ?
C5A C6 1.340(4) . ?
C5A C4 1.350(6) . ?
N1B C6 1.340(4) . ?
N1B C4 1.350(6) . ?
C5B C6 1.332(3) . ?
C5B C2 1.357(4) . ?
C2 C3 1.346(6) . ?
C3 C4 1.354(6) . ?
C6 C7 1.501(4) . ?
C7 N12 1.462(3) . ?
C9 N10 1.360(3) . ?
C9 C13 1.374(3) . ?
C9 C15 1.454(3) . ?
N10 N11 1.313(3) . ?
N11 N12 1.340(3) . ?
N12 C13 1.344(3) . ?
C15 C16 1.430(3) . ?
C15 C19 1.435(3) . ?
C15 Fe20 2.055(2) . ?
C16 C17 1.423(3) . ?
C16 Fe20 2.052(2) . ?
C17 C18 1.421(4) . ?
C17 Fe20 2.049(2) . ?
C18 C19 1.421(3) . ?
C18 Fe20 2.038(2) . ?
C19 Fe20 2.037(2) . ?
Fe20 C25 2.023(2) . ?
Fe20 C21 2.026(2) . ?
Fe20 C24 2.040(3) . ?
Fe20 C22 2.042(2) . ?
Fe20 C23 2.043(3) . ?
C21 C22 1.392(4) . ?
C21 C25 1.418(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.395(5) . ?
C24 C25 1.436(5) . ?

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
C6 N1A C2 118.4(3) . . ?
C6 C5A C4 119.3(3) . . ?
C6 N1B C4 119.3(3) . . ?
C6 C5B C2 118.4(3) . . ?
C3 C2 N1A 121.6(3) . . ?
C3 C2 C5B 121.6(3) . . ?
C2 C3 C4 118.4(3) . . ?
N1B C4 C3 120.5(4) . . ?
C5A C4 C3 120.5(4) . . ?
N1A C6 C5A 121.7(3) . . ?
C5B C6 N1B 121.7(3) . . ?
C5B C6 C7 119.0(3) . . ?
N1A C6 C7 119.0(3) . . ?
C5A C6 C7 119.3(3) . . ?
N1B C6 C7 119.3(3) . . ?
N12 C7 C6 113.1(2) . . ?
N10 C9 C13 107.8(2) . . ?
N10 C9 C15 122.5(2) . . ?
C13 C9 C15 129.7(2) . . ?
N11 N10 C9 109.3(2) . . ?
N10 N11 N12 106.8(2) . . ?
N11 N12 C13 111.3(2) . . ?
N11 N12 C7 119.7(2) . . ?
C13 N12 C7 128.9(3) . . ?
N12 C13 C9 104.7(2) . . ?
C16 C15 C19 107.0(2) . . ?
C16 C15 C9 126.7(2) . . ?
C19 C15 C9 126.2(2) . . ?
C16 C15 Fe20 69.48(12) . . ?
C19 C15 Fe20 68.78(12) . . ?
C9 C15 Fe20 124.86(14) . . ?
C17 C16 C15 108.3(2) . . ?
C17 C16 Fe20 69.57(13) . . ?
C15 C16 Fe20 69.75(12) . . ?
C18 C17 C16 108.2(2) . . ?
C18 C17 Fe20 69.26(13) . . ?
C16 C17 Fe20 69.81(12) . . ?
C17 C18 C19 108.0(2) . . ?
C17 C18 Fe20 70.05(13) . . ?
C19 C18 Fe20 69.54(12) . . ?
C18 C19 C15 108.5(2) . . ?
C18 C19 Fe20 69.65(13) . . ?
C15 C19 Fe20 70.17(12) . . ?
C25 Fe20 C21 40.99(12) . . ?
C25 Fe20 C19 106.61(11) . . ?
C21 Fe20 C19 125.20(10) . . ?
C25 Fe20 C18 125.18(12) . . ?
C21 Fe20 C18 162.73(11) . . ?
C19 Fe20 C18 40.82(10) . . ?
C25 Fe20 C24 41.38(15) . . ?
C21 Fe20 C24 68.50(11) . . ?
C19 Fe20 C24 120.47(13) . . ?
C18 Fe20 C24 107.90(10) . . ?
C25 Fe20 C22 67.90(11) . . ?
C21 Fe20 C22 40.02(11) . . ?
C19 Fe20 C22 162.67(10) . . ?
C18 Fe20 C22 155.71(11) . . ?
C24 Fe20 C22 67.08(12) . . ?
C25 Fe20 C23 68.29(13) . . ?
C21 Fe20 C23 67.51(10) . . ?
C19 Fe20 C23 155.63(11) . . ?
C18 Fe20 C23 121.34(11) . . ?
C24 Fe20 C23 39.95(15) . . ?
C22 Fe20 C23 39.49(11) . . ?
C25 Fe20 C17 163.06(13) . . ?
C21 Fe20 C17 154.99(11) . . ?
C19 Fe20 C17 68.47(10) . . ?
C18 Fe20 C17 40.68(10) . . ?
C24 Fe20 C17 125.92(12) . . ?
C22 Fe20 C17 121.49(11) . . ?
C23 Fe20 C17 109.09(11) . . ?
C25 Fe20 C16 154.40(13) . . ?
C21 Fe20 C16 119.92(10) . . ?
C19 Fe20 C16 68.59(10) . . ?
C18 Fe20 C16 68.56(10) . . ?
C24 Fe20 C16 162.85(15) . . ?
C22 Fe20 C16 108.81(10) . . ?
C23 Fe20 C16 126.38(12) . . ?
C17 Fe20 C16 40.61(10) . . ?
C25 Fe20 C15 119.06(12) . . ?
C21 Fe20 C15 106.84(9) . . ?
C19 Fe20 C15 41.05(9) . . ?
C18 Fe20 C15 68.95(9) . . ?
C24 Fe20 C15 155.27(15) . . ?
C22 Fe20 C15 125.85(10) . . ?
C23 Fe20 C15 162.62(12) . . ?
C17 Fe20 C15 68.62(9) . . ?
C16 Fe20 C15 40.76(10) . . ?
C22 C21 C25 107.8(2) . . ?
C22 C21 Fe20 70.60(13) . . ?
C25 C21 Fe20 69.36(14) . . ?
C23 C22 C21 109.3(2) . . ?
C23 C22 Fe20 70.30(14) . . ?
C21 C22 Fe20 69.38(13) . . ?
C22 C23 C24 108.7(3) . . ?
C22 C23 Fe20 70.21(15) . . ?
C24 C23 Fe20 69.92(16) . . ?
C23 C24 C25 107.5(2) . . ?
C23 C24 Fe20 70.13(16) . . ?
C25 C24 Fe20 68.65(15) . . ?
C21 C25 C24 106.7(3) . . ?
C21 C25 Fe20 69.64(14) . . ?
C24 C25 Fe20 69.97(16) . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_4bReOTf
_database_code_depnum_ccdc_archive 'CCDC 2254513'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H22 Fe N6 O3 Re +, C F3 S O3 -, C H Cl3'
_chemical_formula_sum            'C29 H23 Cl3 F3 Fe N6 O6 Re S'
_chemical_formula_weight         988.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.30140(10)
_cell_length_b                   31.0939(4)
_cell_length_c                   12.5522(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.3770(10)
_cell_angle_gamma                90
_cell_volume                     3545.93(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294.87(10)
_cell_measurement_reflns_used    15869
_cell_measurement_theta_min      3.8950
_cell_measurement_theta_max      79.6170

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    13.071
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.22649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294.87(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            29446
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.876
_diffrn_reflns_theta_max         79.685
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7289
_reflns_number_gt                6192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+16.9673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7289
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.63339(4) 0.58430(2) 0.77306(3) 0.05312(15) Uani 1 1 d . . . . .
C1C C 0.7495(12) 0.5998(4) 0.6682(10) 0.079(3) Uani 1 1 d . . . . .
O1C O 0.8233(10) 0.6091(4) 0.6097(7) 0.113(3) Uani 1 1 d . . . . .
C2C C 0.6821(9) 0.6389(3) 0.8442(8) 0.064(2) Uani 1 1 d . . . . .
O2C O 0.7073(9) 0.6709(3) 0.8875(8) 0.102(3) Uani 1 1 d . . . . .
C3C C 0.8103(10) 0.5597(3) 0.8592(9) 0.072(2) Uani 1 1 d . . . . .
O3C O 0.9153(8) 0.5456(3) 0.9085(7) 0.100(3) Uani 1 1 d . . . . .
N1 N 0.5579(8) 0.5226(2) 0.6971(6) 0.0607(17) Uani 1 1 d . . . . .
C2 C 0.6464(13) 0.4963(3) 0.6548(8) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.745074 0.503465 0.662020 0.097 Uiso 1 1 calc R U . . .
C3 C 0.5937(18) 0.4593(4) 0.6013(9) 0.102(5) Uani 1 1 d . . . . .
H3 H 0.657923 0.441158 0.575171 0.122 Uiso 1 1 calc R U . . .
C4 C 0.451(2) 0.4487(3) 0.5858(11) 0.116(6) Uani 1 1 d . . . . .
H4 H 0.414094 0.424437 0.545594 0.139 Uiso 1 1 calc R U . . .
C5 C 0.3597(15) 0.4744(3) 0.6308(10) 0.095(4) Uani 1 1 d . . . . .
H5 H 0.260528 0.467632 0.622260 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4173(12) 0.5111(3) 0.6897(9) 0.072(3) Uani 1 1 d . . . . .
N1' N 0.5029(8) 0.5644(2) 0.8908(7) 0.0623(17) Uani 1 1 d . . . . .
C2' C 0.5481(14) 0.5714(3) 0.9978(9) 0.078(3) Uani 1 1 d . . . . .
H2' H 0.638622 0.584581 1.023305 0.094 Uiso 1 1 calc R U . . .
C3' C 0.465(2) 0.5596(4) 1.0713(11) 0.103(5) Uani 1 1 d . . . . .
H3' H 0.500388 0.564736 1.145286 0.124 Uiso 1 1 calc R U . . .
C4' C 0.330(2) 0.5403(4) 1.0358(16) 0.118(6) Uani 1 1 d . . . . .
H4' H 0.272578 0.532747 1.084774 0.141 Uiso 1 1 calc R U . . .
C5' C 0.2831(15) 0.5326(3) 0.9257(16) 0.104(5) Uani 1 1 d . . . . .
H5' H 0.192990 0.519238 0.899193 0.125 Uiso 1 1 calc R U . . .
C6' C 0.3732(10) 0.5451(3) 0.8537(9) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.3270(9) 0.5358(2) 0.7420(8) 0.075(2) Uani 1 1 d . . . . .
C8 C 0.2185(12) 0.5640(3) 0.6782(12) 0.094(4) Uani 1 1 d . . . . .
H8A H 0.150200 0.573188 0.722193 0.113 Uiso 1 1 calc R U . . .
H8B H 0.163154 0.548332 0.615967 0.113 Uiso 1 1 calc R U . . .
C9 C 0.2875(10) 0.6035(3) 0.6378(8) 0.065(2) Uani 1 1 d . . . . .
N10 N 0.4330(7) 0.61308(19) 0.6669(6) 0.0546(15) Uani 1 1 d . . . . .
N11 N 0.4590(8) 0.6489(2) 0.6173(6) 0.0632(17) Uani 1 1 d . . . . .
N12 N 0.3289(9) 0.6613(3) 0.5577(7) 0.073(2) Uani 1 1 d . . . . .
C13 C 0.2215(11) 0.6346(3) 0.5689(9) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.122059 0.636758 0.536211 0.091 Uiso 1 1 calc R U . . .
C14 C 0.3193(14) 0.6998(4) 0.4876(9) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.416418 0.712428 0.495612 0.106 Uiso 1 1 calc R U . . .
H14B H 0.285846 0.691363 0.411903 0.106 Uiso 1 1 calc R U . . .
C15 C 0.2183(9) 0.7320(3) 0.5152(8) 0.061(2) Uani 1 1 d . . . . .
C16 C 0.0664(12) 0.7365(3) 0.4757(11) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.008767 0.718993 0.423226 0.109 Uiso 1 1 calc R U . . .
C17 C 0.0151(16) 0.7710(4) 0.5271(16) 0.115(6) Uani 1 1 d . . . . .
H17 H -0.080573 0.781642 0.512577 0.138 Uiso 1 1 calc R U . . .
C18 C 0.135(2) 0.7871(4) 0.6056(13) 0.115(5) Uani 1 1 d . . . . .
H18 H 0.131699 0.809744 0.653251 0.138 Uiso 1 1 calc R U . . .
C19 C 0.2587(16) 0.7637(4) 0.6000(10) 0.091(3) Uani 1 1 d . . . . .
H19 H 0.352214 0.767624 0.643398 0.109 Uiso 1 1 calc R U . . .
Fe20 Fe 0.17324(16) 0.79139(4) 0.45089(13) 0.0635(4) Uani 1 1 d . . . . .
C21 C 0.2936(16) 0.8032(4) 0.3361(12) 0.097(4) Uani 1 1 d . . . . .
H21 H 0.359030 0.784169 0.314490 0.116 Uiso 1 1 calc R U . . .
C22 C 0.1478(19) 0.8059(5) 0.2908(10) 0.110(5) Uani 1 1 d . . . . .
H22 H 0.097092 0.788934 0.233982 0.132 Uiso 1 1 calc R U . . .
C23 C 0.0866(18) 0.8383(6) 0.3436(15) 0.117(6) Uani 1 1 d . . . . .
H23 H -0.010713 0.847620 0.327130 0.141 Uiso 1 1 calc R U . . .
C24 C 0.199(3) 0.8541(4) 0.4257(15) 0.129(7) Uani 1 1 d . . . . .
H24 H 0.189664 0.875029 0.476691 0.155 Uiso 1 1 calc R U . . .
C25 C 0.329(2) 0.8324(6) 0.4176(13) 0.118(5) Uani 1 1 d . . . . .
H25 H 0.422827 0.837241 0.460314 0.141 Uiso 1 1 calc R U . . .
S1T S 0.0222(9) 0.4070(2) 0.6925(4) 0.170(3) Uani 1 1 d . . . . .
O1T O 0.030(3) 0.3649(7) 0.6679(15) 0.309(16) Uani 1 1 d . . . . .
O2T O 0.1859(16) 0.4235(7) 0.778(2) 0.291(15) Uani 1 1 d . . . . .
O3T O -0.0368(13) 0.4389(4) 0.6217(9) 0.138(4) Uani 1 1 d . . . . .
C1T C -0.026(4) 0.4116(7) 0.8096(17) 0.180(12) Uani 1 1 d . . . . .
F1T F 0.0362(13) 0.3865(3) 0.8905(7) 0.151(4) Uani 1 1 d . . . . .
F2T F -0.036(2) 0.4501(6) 0.8435(13) 0.248(8) Uani 1 1 d . . . . .
F3T F -0.1822(15) 0.3950(7) 0.759(2) 0.329(16) Uani 1 1 d . . . . .
C1S C 0.3398(17) 0.3196(7) 0.7147(15) 0.135(6) Uani 1 1 d . . . . .
H1S H 0.267230 0.341975 0.719659 0.162 Uiso 1 1 calc R U . A 1
Cl1 Cl 0.5066(5) 0.34645(15) 0.7347(5) 0.1461(16) Uani 1 1 d . . . . .
Cl2A Cl 0.297(2) 0.2793(11) 0.786(2) 0.262(14) Uani 0.54(2) 1 d . . P B 1
Cl3A Cl 0.3095(16) 0.3070(11) 0.5776(13) 0.260(15) Uani 0.54(2) 1 d . . P B 1
Cl2B Cl 0.3293(16) 0.3110(6) 0.8629(15) 0.165(7) Uani 0.46(2) 1 d . . P B 2
Cl3B Cl 0.3484(12) 0.2705(5) 0.661(2) 0.189(12) Uani 0.46(2) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3C 1.923(9) . ?
Re1 C2C 1.927(9) . ?
Re1 C1C 1.934(12) . ?
Re1 N1 2.191(7) . ?
Re1 N1' 2.192(7) . ?
Re1 N10 2.233(6) . ?
C1C O1C 1.145(13) . ?
C2C O2C 1.134(11) . ?
C3C O3C 1.128(11) . ?
N1 C6 1.340(13) . ?
N1 C2 1.346(12) . ?
C2 C3 1.370(16) . ?
C3 C4 1.34(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.400(13) . ?
C6 N7 1.401(14) . ?
N1' C2' 1.337(13) . ?
N1' C6' 1.340(12) . ?
C2' C3' 1.372(17) . ?
C3' C4' 1.38(2) . ?
C4' C5' 1.38(2) . ?
C5' C6' 1.413(16) . ?
C6' N7 1.405(14) . ?
N7 C8 1.445(12) . ?
C8 C9 1.522(14) . ?
C9 C13 1.353(13) . ?
C9 N10 1.357(11) . ?
N10 N11 1.324(10) . ?
N11 N12 1.335(10) . ?
N12 C13 1.330(14) . ?
N12 C14 1.478(12) . ?
C14 C15 1.463(13) . ?
C15 C16 1.401(14) . ?
C15 C19 1.440(15) . ?
C15 Fe20 2.024(8) . ?
C16 C17 1.39(2) . ?
C16 Fe20 2.034(10) . ?
C17 C18 1.41(2) . ?
C17 Fe20 2.021(12) . ?
C18 C19 1.37(2) . ?
C18 Fe20 2.051(13) . ?
C19 Fe20 2.059(12) . ?
Fe20 C24 1.997(11) . ?
Fe20 C22 2.023(13) . ?
Fe20 C23 2.031(12) . ?
Fe20 C21 2.038(11) . ?
Fe20 C25 2.042(13) . ?
C21 C25 1.35(2) . ?
C21 C22 1.356(19) . ?
C22 C23 1.39(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.41(2) . ?
S1T O1T 1.351(17) . ?
S1T O3T 1.366(12) . ?
S1T C1T 1.63(2) . ?
S1T O2T 1.742(17) . ?
C1T F2T 1.28(2) . ?
C1T F1T 1.31(2) . ?
C1T F3T 1.55(3) . ?
C1S Cl2A 1.64(3) . ?
C1S Cl3B 1.68(2) . ?
C1S Cl3A 1.73(2) . ?
C1S Cl1 1.731(19) . ?
C1S Cl2B 1.90(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3C Re1 C2C 90.1(4) . . ?
C3C Re1 C1C 86.9(5) . . ?
C2C Re1 C1C 89.2(4) . . ?
C3C Re1 N1 93.0(3) . . ?
C2C Re1 N1 174.5(3) . . ?
C1C Re1 N1 95.5(4) . . ?
C3C Re1 N1' 92.3(4) . . ?
C2C Re1 N1' 92.6(3) . . ?
C1C Re1 N1' 178.1(4) . . ?
N1 Re1 N1' 82.8(3) . . ?
C3C Re1 N10 177.4(4) . . ?
C2C Re1 N10 90.4(3) . . ?
C1C Re1 N10 90.6(4) . . ?
N1 Re1 N10 86.7(2) . . ?
N1' Re1 N10 90.2(3) . . ?
O1C C1C Re1 177.1(11) . . ?
O2C C2C Re1 177.9(9) . . ?
O3C C3C Re1 178.9(11) . . ?
C6 N1 C2 118.8(8) . . ?
C6 N1 Re1 118.7(6) . . ?
C2 N1 Re1 122.5(7) . . ?
N1 C2 C3 121.2(12) . . ?
C4 C3 C2 121.0(12) . . ?
C3 C4 C5 118.5(11) . . ?
C4 C5 C6 119.5(13) . . ?
N1 C6 C5 120.7(10) . . ?
N1 C6 N7 119.7(8) . . ?
C5 C6 N7 119.6(11) . . ?
C2' N1' C6' 119.2(9) . . ?
C2' N1' Re1 122.1(7) . . ?
C6' N1' Re1 118.7(7) . . ?
N1' C2' C3' 122.1(13) . . ?
C2' C3' C4' 120.2(14) . . ?
C3' C4' C5' 118.3(13) . . ?
C4' C5' C6' 119.2(13) . . ?
N1' C6' N7 119.9(9) . . ?
N1' C6' C5' 121.0(12) . . ?
N7 C6' C5' 119.0(11) . . ?
C6 N7 C6' 119.7(8) . . ?
C6 N7 C8 119.4(10) . . ?
C6' N7 C8 117.1(9) . . ?
N7 C8 C9 112.4(8) . . ?
C13 C9 N10 107.8(8) . . ?
C13 C9 C8 128.5(9) . . ?
N10 C9 C8 123.7(8) . . ?
N11 N10 C9 109.3(7) . . ?
N11 N10 Re1 113.9(5) . . ?
C9 N10 Re1 136.9(6) . . ?
N10 N11 N12 105.7(7) . . ?
C13 N12 N11 111.9(8) . . ?
C13 N12 C14 128.2(9) . . ?
N11 N12 C14 119.9(9) . . ?
N12 C13 C9 105.3(8) . . ?
C15 C14 N12 111.8(9) . . ?
C16 C15 C19 106.1(10) . . ?
C16 C15 C14 129.4(10) . . ?
C19 C15 C14 124.3(10) . . ?
C16 C15 Fe20 70.2(5) . . ?
C19 C15 Fe20 70.6(6) . . ?
C14 C15 Fe20 128.1(7) . . ?
C17 C16 C15 109.5(12) . . ?
C17 C16 Fe20 69.4(7) . . ?
C15 C16 Fe20 69.5(5) . . ?
C16 C17 C18 107.3(11) . . ?
C16 C17 Fe20 70.5(7) . . ?
C18 C17 Fe20 70.8(7) . . ?
C19 C18 C17 108.8(13) . . ?
C19 C18 Fe20 70.8(7) . . ?
C17 C18 Fe20 68.5(8) . . ?
C18 C19 C15 108.2(13) . . ?
C18 C19 Fe20 70.2(8) . . ?
C15 C19 Fe20 68.1(6) . . ?
C24 Fe20 C17 120.3(7) . . ?
C24 Fe20 C22 67.5(7) . . ?
C17 Fe20 C22 126.7(8) . . ?
C24 Fe20 C15 158.8(8) . . ?
C17 Fe20 C15 68.6(4) . . ?
C22 Fe20 C15 124.7(5) . . ?
C24 Fe20 C23 40.4(7) . . ?
C17 Fe20 C23 108.2(6) . . ?
C22 Fe20 C23 40.2(6) . . ?
C15 Fe20 C23 159.9(7) . . ?
C24 Fe20 C16 157.4(8) . . ?
C17 Fe20 C16 40.1(6) . . ?
C22 Fe20 C16 112.5(6) . . ?
C15 Fe20 C16 40.4(4) . . ?
C23 Fe20 C16 124.6(7) . . ?
C24 Fe20 C21 67.1(6) . . ?
C17 Fe20 C21 163.1(8) . . ?
C22 Fe20 C21 39.0(6) . . ?
C15 Fe20 C21 110.4(5) . . ?
C23 Fe20 C21 66.6(5) . . ?
C16 Fe20 C21 128.3(6) . . ?
C24 Fe20 C25 40.9(7) . . ?
C17 Fe20 C25 156.1(8) . . ?
C22 Fe20 C25 66.1(6) . . ?
C15 Fe20 C25 123.8(6) . . ?
C23 Fe20 C25 67.3(7) . . ?
C16 Fe20 C25 161.5(7) . . ?
C21 Fe20 C25 38.8(6) . . ?
C24 Fe20 C18 105.3(6) . . ?
C17 Fe20 C18 40.6(7) . . ?
C22 Fe20 C18 161.4(7) . . ?
C15 Fe20 C18 68.0(5) . . ?
C23 Fe20 C18 123.4(6) . . ?
C16 Fe20 C18 67.1(6) . . ?
C21 Fe20 C18 155.9(8) . . ?
C25 Fe20 C18 120.6(8) . . ?
C24 Fe20 C19 121.1(7) . . ?
C17 Fe20 C19 67.5(6) . . ?
C22 Fe20 C19 159.4(6) . . ?
C15 Fe20 C19 41.3(4) . . ?
C23 Fe20 C19 157.5(7) . . ?
C16 Fe20 C19 67.4(5) . . ?
C21 Fe20 C19 123.7(6) . . ?
C25 Fe20 C19 107.1(6) . . ?
C18 Fe20 C19 39.0(6) . . ?
C25 C21 C22 109.7(14) . . ?
C25 C21 Fe20 70.8(7) . . ?
C22 C21 Fe20 69.9(8) . . ?
C21 C22 C23 108.6(15) . . ?
C21 C22 Fe20 71.1(8) . . ?
C23 C22 Fe20 70.2(8) . . ?
C24 C23 C22 106.8(14) . . ?
C24 C23 Fe20 68.5(7) . . ?
C22 C23 Fe20 69.6(7) . . ?
C23 C24 C25 107.4(13) . . ?
C23 C24 Fe20 71.2(7) . . ?
C25 C24 Fe20 71.3(7) . . ?
C21 C25 C24 107.3(15) . . ?
C21 C25 Fe20 70.4(8) . . ?
C24 C25 Fe20 67.8(7) . . ?
O1T S1T O3T 126.1(11) . . ?
O1T S1T C1T 109.1(15) . . ?
O3T S1T C1T 111.9(10) . . ?
O1T S1T O2T 110.2(12) . . ?
O3T S1T O2T 111.4(10) . . ?
C1T S1T O2T 77.8(14) . . ?
F2T C1T F1T 111(2) . . ?
F2T C1T F3T 109(2) . . ?
F1T C1T F3T 110(2) . . ?
F2T C1T S1T 115.8(19) . . ?
F1T C1T S1T 119.1(19) . . ?
F3T C1T S1T 90.8(16) . . ?
Cl2A C1S Cl3A 111.3(18) . . ?
Cl2A C1S Cl1 127.1(13) . . ?
Cl3B C1S Cl1 112.2(10) . . ?
Cl3A C1S Cl1 101.7(11) . . ?
Cl3B C1S Cl2B 106.3(16) . . ?
Cl1 C1S Cl2B 99.1(10) . . ?

_refine_diff_density_max         2.356
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_2aRe
_database_code_depnum_ccdc_archive 'CCDC 2254510'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Cl Fe N4 O3 Re'
_chemical_formula_sum            'C20 H14 Cl Fe N4 O3 Re'
_chemical_formula_weight         635.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.6081(2)
_cell_length_b                   9.5189(2)
_cell_length_c                   41.2655(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4166.89(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    295.61(18)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      4.2980
_cell_measurement_theta_max      79.2460

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    18.210
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.21145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295.61(18)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            19564
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         4.286
_diffrn_reflns_theta_max         79.682
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4435
_reflns_number_gt                3808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+8.2518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4435
_refine_ls_number_parameters     271
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re -0.05129(3) 0.07940(3) 0.07215(2) 0.03716(15) Uani 1 1 d . . . . .
Cl1 Cl -0.0185(2) -0.0625(2) 0.12144(5) 0.0601(5) Uani 1 1 d . . . . .
C1C C -0.1075(7) -0.0765(8) 0.04641(18) 0.0507(17) Uani 1 1 d . . . . .
O1C O -0.1357(6) -0.1696(7) 0.03024(17) 0.0759(17) Uani 1 1 d . . . . .
C2C C -0.2237(6) 0.1100(9) 0.0845(2) 0.0509(16) Uani 1 1 d . . . . .
O2C O -0.3267(5) 0.1272(8) 0.09137(18) 0.0765(18) Uani 1 1 d . . . . .
C3C C -0.0756(6) 0.2025(8) 0.03564(17) 0.0449(15) Uani 1 1 d . . . . .
O3C O -0.0905(6) 0.2756(6) 0.01468(13) 0.0597(13) Uani 1 1 d . . . . .
N1 N 0.1511(5) 0.0502(5) 0.06215(13) 0.0360(10) Uani 1 1 d . . . . .
C2 C 0.1991(7) -0.0376(8) 0.04033(16) 0.0441(14) Uani 1 1 d . . . . .
H2 H 0.143885 -0.094077 0.028640 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3252(7) -0.0492(8) 0.03417(16) 0.0463(15) Uani 1 1 d . . . . .
H3 H 0.354597 -0.112436 0.018738 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4081(6) 0.0344(8) 0.05123(18) 0.0477(15) Uani 1 1 d . . . . .
H4 H 0.494162 0.028044 0.047257 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3636(6) 0.1273(8) 0.07417(15) 0.0406(14) Uani 1 1 d . . . . .
H5 H 0.418445 0.184357 0.085825 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2320(6) 0.1332(7) 0.07941(14) 0.0387(13) Uani 1 1 d . . . . .
C9 C 0.1709(6) 0.2295(7) 0.10131(14) 0.0385(13) Uani 1 1 d . . . . .
N10 N 0.0438(5) 0.2362(6) 0.10129(12) 0.0379(11) Uani 1 1 d . . . . .
N11 N 0.0023(5) 0.3285(6) 0.12184(13) 0.0420(12) Uani 1 1 d . . . . .
N12 N 0.1072(6) 0.3845(6) 0.13521(13) 0.0421(11) Uani 1 1 d . . . . .
C13 C 0.2137(6) 0.3276(7) 0.12376(15) 0.0422(14) Uani 1 1 d . . . . .
H13 H 0.296428 0.348662 0.129442 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0964(7) 0.4941(7) 0.15856(15) 0.0453(14) Uani 1 1 d . . . . .
C16 C 0.1803(9) 0.5113(10) 0.1851(2) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.248345 0.454185 0.190385 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1393(10) 0.6336(10) 0.20186(19) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.177078 0.671586 0.220222 0.083 Uiso 1 1 calc R U . . .
C18 C 0.0325(10) 0.6875(9) 0.18613(19) 0.063(2) Uani 1 1 d . . . . .
H18 H -0.013414 0.765880 0.192557 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0065(9) 0.6024(8) 0.15886(17) 0.0538(17) Uani 1 1 d . . . . .
H19 H -0.058047 0.615713 0.143915 0.065 Uiso 1 1 calc R U . . .
Fe20 Fe -0.00186(17) 0.48585(14) 0.19982(3) 0.0628(4) Uani 1 1 d . . . . .
C21 C -0.071(2) 0.2900(15) 0.2029(4) 0.153(7) Uani 1 1 d . . . . .
H21 H -0.050297 0.218802 0.188402 0.183 Uiso 1 1 calc R U . . .
C22 C -0.010(2) 0.3210(14) 0.2313(4) 0.153(6) Uani 1 1 d . . . . .
H22 H 0.057115 0.271836 0.240208 0.184 Uiso 1 1 calc R U . . .
C23 C -0.069(2) 0.4408(14) 0.2447(3) 0.134(6) Uani 1 1 d . . . . .
H23 H -0.045139 0.484136 0.264005 0.161 Uiso 1 1 calc R U . . .
C24 C -0.1680(19) 0.485(2) 0.2246(4) 0.146(5) Uani 1 1 d . . . . .
H24 H -0.220095 0.562341 0.227319 0.175 Uiso 1 1 calc R U . . .
C25 C -0.171(2) 0.387(2) 0.1998(5) 0.158(5) Uani 1 1 d . . . . .
H25 H -0.230931 0.385246 0.183301 0.189 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
Re1 C1C 1.919(7) . ?
Re1 C2C 1.921(7) . ?
Re1 C3C 1.926(8) . ?
Re1 N10 2.166(5) . ?
Re1 N1 2.204(5) . ?
Re1 Cl1 2.4664(19) . ?
C1C O1C 1.149(9) . ?
C2C O2C 1.141(9) . ?
C3C O3C 1.121(9) . ?
N1 C2 1.330(8) . ?
N1 C6 1.367(9) . ?
C2 C3 1.366(10) . ?
C3 C4 1.379(11) . ?
C4 C5 1.379(10) . ?
C5 C6 1.413(9) . ?
C6 C9 1.442(9) . ?
C9 N10 1.349(8) . ?
C9 C13 1.392(9) . ?
N10 N11 1.298(7) . ?
N11 N12 1.351(8) . ?
N12 C13 1.339(9) . ?
N12 C15 1.424(8) . ?
C15 C19 1.405(11) . ?
C15 C16 1.420(11) . ?
C15 Fe20 1.998(7) . ?
C16 C17 1.423(12) . ?
C16 Fe20 2.040(10) . ?
C17 C18 1.403(13) . ?
C17 Fe20 2.056(10) . ?
C18 C19 1.414(11) . ?
C18 Fe20 2.034(9) . ?
C19 Fe20 2.024(7) . ?
Fe20 C21 2.008(12) . ?
Fe20 C25 2.028(19) . ?
Fe20 C23 2.031(10) . ?
Fe20 C24 2.037(14) . ?
Fe20 C22 2.040(11) . ?
C21 C22 1.37(3) . ?
C21 C25 1.41(3) . ?
C22 C23 1.41(2) . ?
C23 C24 1.41(3) . ?
C24 C25 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1C Re1 C2C 88.2(3) . . ?
C1C Re1 C3C 89.8(3) . . ?
C2C Re1 C3C 89.3(3) . . ?
C1C Re1 N10 169.9(3) . . ?
C2C Re1 N10 101.1(3) . . ?
C3C Re1 N10 94.4(2) . . ?
C1C Re1 N1 95.8(3) . . ?
C2C Re1 N1 175.2(3) . . ?
C3C Re1 N1 93.5(2) . . ?
N10 Re1 N1 74.77(19) . . ?
C1C Re1 Cl1 94.4(2) . . ?
C2C Re1 Cl1 89.9(2) . . ?
C3C Re1 Cl1 175.7(2) . . ?
N10 Re1 Cl1 81.61(15) . . ?
N1 Re1 Cl1 87.03(15) . . ?
O1C C1C Re1 176.7(7) . . ?
O2C C2C Re1 179.0(8) . . ?
O3C C3C Re1 179.0(7) . . ?
C2 N1 C6 118.4(6) . . ?
C2 N1 Re1 125.4(4) . . ?
C6 N1 Re1 116.2(4) . . ?
N1 C2 C3 123.5(7) . . ?
C2 C3 C4 118.8(6) . . ?
C5 C4 C3 120.2(6) . . ?
C4 C5 C6 117.9(6) . . ?
N1 C6 C5 121.2(6) . . ?
N1 C6 C9 114.3(6) . . ?
C5 C6 C9 124.4(6) . . ?
N10 C9 C13 107.1(6) . . ?
N10 C9 C6 118.6(6) . . ?
C13 C9 C6 134.2(6) . . ?
N11 N10 C9 111.7(5) . . ?
N11 N10 Re1 132.2(4) . . ?
C9 N10 Re1 115.7(4) . . ?
N10 N11 N12 104.7(5) . . ?
C13 N12 N11 113.0(5) . . ?
C13 N12 C15 127.1(6) . . ?
N11 N12 C15 119.9(6) . . ?
N12 C13 C9 103.3(6) . . ?
C19 C15 C16 109.5(6) . . ?
C19 C15 N12 126.7(6) . . ?
C16 C15 N12 123.7(7) . . ?
C19 C15 Fe20 70.6(4) . . ?
C16 C15 Fe20 71.0(5) . . ?
N12 C15 Fe20 126.1(5) . . ?
C15 C16 C17 106.2(8) . . ?
C15 C16 Fe20 67.8(5) . . ?
C17 C16 Fe20 70.3(6) . . ?
C18 C17 C16 108.7(7) . . ?
C18 C17 Fe20 69.1(5) . . ?
C16 C17 Fe20 69.1(5) . . ?
C17 C18 C19 108.5(7) . . ?
C17 C18 Fe20 70.8(5) . . ?
C19 C18 Fe20 69.3(5) . . ?
C15 C19 C18 107.2(7) . . ?
C15 C19 Fe20 68.6(4) . . ?
C18 C19 Fe20 70.0(4) . . ?
C15 Fe20 C21 106.3(5) . . ?
C15 Fe20 C19 40.9(3) . . ?
C21 Fe20 C19 125.3(6) . . ?
C15 Fe20 C25 118.6(6) . . ?
C21 Fe20 C25 41.0(8) . . ?
C19 Fe20 C25 107.0(7) . . ?
C15 Fe20 C23 165.6(6) . . ?
C21 Fe20 C23 67.6(6) . . ?
C19 Fe20 C23 153.3(5) . . ?
C25 Fe20 C23 66.0(8) . . ?
C15 Fe20 C18 68.4(3) . . ?
C21 Fe20 C18 163.6(7) . . ?
C19 Fe20 C18 40.8(3) . . ?
C25 Fe20 C18 126.7(8) . . ?
C23 Fe20 C18 121.0(5) . . ?
C15 Fe20 C24 151.5(7) . . ?
C21 Fe20 C24 69.3(8) . . ?
C19 Fe20 C24 117.4(7) . . ?
C25 Fe20 C24 39.8(7) . . ?
C23 Fe20 C24 40.4(7) . . ?
C18 Fe20 C24 107.4(6) . . ?
C15 Fe20 C16 41.2(3) . . ?
C21 Fe20 C16 118.4(7) . . ?
C19 Fe20 C16 69.2(4) . . ?
C25 Fe20 C16 153.3(6) . . ?
C23 Fe20 C16 128.9(7) . . ?
C18 Fe20 C16 68.6(4) . . ?
C24 Fe20 C16 165.8(7) . . ?
C15 Fe20 C22 126.6(5) . . ?
C21 Fe20 C22 39.6(8) . . ?
C19 Fe20 C22 162.9(5) . . ?
C25 Fe20 C22 66.7(10) . . ?
C23 Fe20 C22 40.5(6) . . ?
C18 Fe20 C22 155.6(6) . . ?
C24 Fe20 C22 68.8(9) . . ?
C16 Fe20 C22 108.9(7) . . ?
C15 Fe20 C17 68.2(3) . . ?
C21 Fe20 C17 154.0(8) . . ?
C19 Fe20 C17 68.1(4) . . ?
C25 Fe20 C17 164.3(7) . . ?
C23 Fe20 C17 111.2(6) . . ?
C18 Fe20 C17 40.1(4) . . ?
C24 Fe20 C17 127.8(6) . . ?
C16 Fe20 C17 40.6(3) . . ?
C22 Fe20 C17 122.2(8) . . ?
C22 C21 C25 106.9(15) . . ?
C22 C21 Fe20 71.5(8) . . ?
C25 C21 Fe20 70.3(8) . . ?
C21 C22 C23 107.7(19) . . ?
C21 C22 Fe20 68.9(8) . . ?
C23 C22 Fe20 69.4(7) . . ?
C24 C23 C22 109.7(17) . . ?
C24 C23 Fe20 70.0(7) . . ?
C22 C23 Fe20 70.1(6) . . ?
C25 C24 C23 104.8(19) . . ?
C25 C24 Fe20 69.7(9) . . ?
C23 C24 Fe20 69.5(9) . . ?
C24 C25 C21 111(2) . . ?
C24 C25 Fe20 70.5(10) . . ?
C21 C25 Fe20 68.8(11) . . ?

_refine_diff_density_max         2.590
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.260

####################################################################### 
# 
# 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_3Re
_database_code_depnum_ccdc_archive 'CCDC 2254511'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_3Re                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Re2       2.73 eA-3
RESPONSE: The structure contain Re atoms in disorder. It is discussed in experimental part of the manuscript.
;
_vrf_PLAT342_3Re                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02065 Ang.
RESPONSE: Consequence of the disorder of Re atoms.
;
# Added during the CSD deposition process: Thursday 06 April 2023 03:16 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 Cl Fe N4 O3 Re'
_chemical_formula_sum            'C21 H16 Cl Fe N4 O3 Re'
_chemical_formula_weight         649.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8718(7)
_cell_length_b                   13.0241(4)
_cell_length_c                   13.7907(4)
_cell_angle_alpha                80.131(3)
_cell_angle_beta                 75.297(4)
_cell_angle_gamma                84.827(4)
_cell_volume                     2200.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      3.5540
_cell_measurement_theta_max      75.3420

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    17.258
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.00934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            22603
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.353
_diffrn_reflns_theta_max         75.983
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9056
_reflns_number_gt                7257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²+1.3460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9056
_refine_ls_number_parameters     577
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.29270(3) 0.61533(3) 0.04879(3) 0.04575(17) Uani 0.9383(15) 1 d . . P A
1
Re1A Re 0.2162(11) 0.6242(9) 0.0656(8) 0.04575(17) Uani 0.0345(11) 1 d . . P A
2
Re1B Re 0.3739(13) 0.6053(11) 0.0273(11) 0.04575(17) Uani 0.0272(11) 1 d . . P
A 3
Cl1 Cl 0.1417(2) 0.5631(3) -0.0092(2) 0.0719(7) Uani 1 1 d . . . . .
C1C1 C 0.2682(13) 0.7577(9) -0.0067(9) 0.072(3) Uani 1 1 d . . . . .
O1C1 O 0.2505(13) 0.8419(7) -0.0394(9) 0.108(4) Uani 1 1 d . . . . .
C2C1 C 0.3967(11) 0.5960(10) -0.0746(9) 0.067(3) Uani 1 1 d . . . . .
O2C1 O 0.4591(9) 0.5839(11) -0.1499(8) 0.098(3) Uani 1 1 d . . . . .
C3C1 C 0.4106(10) 0.6573(8) 0.0948(7) 0.059(2) Uani 1 1 d . . . . .
O3C1 O 0.4732(8) 0.6876(8) 0.1222(7) 0.080(3) Uani 1 1 d . . . . .
N11 N 0.1694(7) 0.6220(7) 0.1948(6) 0.0555(18) Uani 1 1 d . . . . .
C21 C 0.0816(10) 0.6808(11) 0.1915(8) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.073758 0.718303 0.129789 0.085 Uiso 1 1 calc R U . A 2
C31 C -0.0023(12) 0.6880(12) 0.2813(13) 0.089(4) Uani 1 1 d . . . . .
H31 H -0.064168 0.729870 0.278133 0.106 Uiso 1 1 calc R U . . .
C41 C 0.0099(11) 0.6322(13) 0.3723(9) 0.081(4) Uani 1 1 d . . . . .
H41 H -0.042559 0.636810 0.431988 0.097 Uiso 1 1 calc R U . . .
C51 C 0.1005(10) 0.5704(10) 0.3726(9) 0.066(3) Uani 1 1 d . . . . .
H51 H 0.109665 0.530592 0.432838 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1798(9) 0.5661(8) 0.2834(7) 0.053(2) Uani 1 1 d . . . . .
C71 C 0.2791(8) 0.4969(7) 0.2844(7) 0.052(2) Uani 1 1 d . . . . .
H71A H 0.341773 0.538947 0.264253 0.062 Uiso 1 1 calc R U . . .
H71B H 0.275269 0.460247 0.352576 0.062 Uiso 1 1 calc R U . . .
C91 C 0.3010(8) 0.2839(8) 0.1434(8) 0.054(2) Uani 1 1 d . . . . .
N101 N 0.3122(7) 0.3701(6) 0.0690(6) 0.0532(17) Uani 1 1 d . . . . .
N111 N 0.3051(6) 0.4525(6) 0.1138(6) 0.0492(15) Uani 1 1 d . . . . .
N121 N 0.2895(6) 0.4219(6) 0.2152(5) 0.0451(14) Uani 1 1 d . . . . .
C131 C 0.2874(9) 0.3158(7) 0.2363(7) 0.053(2) Uani 1 1 d . . . . .
H131 H 0.278733 0.274126 0.299475 0.064 Uiso 1 1 calc R U . . .
C151 C 0.3002(8) 0.1797(7) 0.1218(7) 0.0514(19) Uani 1 1 d . . . . .
C161 C 0.2198(9) 0.1084(9) 0.1738(9) 0.065(2) Uani 1 1 d . . . . .
H161 H 0.160679 0.121333 0.225909 0.078 Uiso 1 1 calc R U . . .
C171 C 0.2446(12) 0.0147(10) 0.1330(11) 0.075(3) Uani 1 1 d . . . . .
H171 H 0.203806 -0.044098 0.151846 0.090 Uiso 1 1 calc R U . . .
C181 C 0.3462(12) 0.0263(9) 0.0555(11) 0.074(3) Uani 1 1 d . . . . .
H181 H 0.382361 -0.024226 0.017376 0.088 Uiso 1 1 calc R U . . .
C191 C 0.3790(11) 0.1280(8) 0.0492(8) 0.062(2) Uani 1 1 d . . . . .
H191 H 0.440726 0.156797 0.005733 0.075 Uiso 1 1 calc R U . . .
Fe1 Fe 0.36758(15) 0.04703(12) 0.19105(12) 0.0582(4) Uani 1 1 d . . . . .
C211 C 0.441(2) 0.0877(17) 0.2911(17) 0.128(6) Uani 1 1 d . . . . .
H211 H 0.447281 0.155397 0.301482 0.154 Uiso 1 1 calc R U . . .
C221 C 0.360(2) 0.026(2) 0.3399(11) 0.145(7) Uani 1 1 d . . . . .
H221 H 0.299886 0.044006 0.389024 0.174 Uiso 1 1 calc R U . . .
C231 C 0.3790(19) -0.0722(14) 0.3047(15) 0.136(7) Uani 1 1 d . . . . .
H231 H 0.335603 -0.129136 0.325693 0.163 Uiso 1 1 calc R U . . .
C241 C 0.4752(16) -0.0651(13) 0.2331(13) 0.097(4) Uani 1 1 d . . . . .
H241 H 0.508734 -0.118136 0.197143 0.117 Uiso 1 1 calc R U . . .
C251 C 0.5152(17) 0.0335(14) 0.2221(15) 0.104(4) Uani 1 1 d . . . . .
H251 H 0.578318 0.058202 0.177874 0.125 Uiso 1 1 calc R U . . .
Re2 Re 0.39159(3) 0.31330(3) 0.57435(3) 0.04051(16) Uani 0.9364(14) 1 d . . P B
1
Re2A Re 0.3141(10) 0.3210(8) 0.5934(9) 0.04051(16) Uani 0.0325(10) 1 d . . P B
2
Re2B Re 0.4695(10) 0.3031(9) 0.5576(9) 0.04051(16) Uani 0.0311(10) 1 d . . P B
3
Cl2 Cl 0.23941(19) 0.2739(2) 0.50902(18) 0.0558(5) Uani 1 1 d . . . . .
C1C2 C 0.4634(9) 0.1837(9) 0.5347(8) 0.060(2) Uani 1 1 d . . . . .
O1C2 O 0.5023(9) 0.1090(6) 0.5092(8) 0.081(3) Uani 1 1 d . . . . .
C2C2 C 0.4674(8) 0.3808(7) 0.4439(7) 0.0505(19) Uani 1 1 d . . . . .
O2C2 O 0.5133(9) 0.4215(8) 0.3667(6) 0.085(3) Uani 1 1 d . . . . .
C3C2 C 0.5149(8) 0.3342(7) 0.6222(7) 0.0498(19) Uani 1 1 d . . . . .
O3C2 O 0.5887(6) 0.3433(6) 0.6477(6) 0.0638(18) Uani 1 1 d . . . . .
N12 N 0.2981(7) 0.2396(6) 0.7240(6) 0.0511(16) Uani 1 1 d . . . . .
C22 C 0.2662(10) 0.1413(8) 0.7352(9) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.285873 0.105864 0.679743 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2048(10) 0.0907(9) 0.8269(9) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.186216 0.022144 0.832849 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1724(12) 0.1445(11) 0.9087(9) 0.080(4) Uani 1 1 d . . . . .
H42 H 0.129868 0.113411 0.969919 0.095 Uiso 1 1 calc R U . . .
C52 C 0.2035(12) 0.2435(10) 0.8981(8) 0.071(3) Uani 1 1 d . . . . .
H52 H 0.182528 0.279604 0.953032 0.085 Uiso 1 1 calc R U . . .
C62 C 0.2654(9) 0.2916(7) 0.8078(7) 0.053(2) Uani 1 1 d . . . . .
C72 C 0.2993(9) 0.3989(7) 0.7977(6) 0.0506(19) Uani 1 1 d . . . . .
H72A H 0.377134 0.398511 0.782962 0.061 Uiso 1 1 calc R U . . .
H72B H 0.270412 0.425504 0.861209 0.061 Uiso 1 1 calc R U . . .
C92 C 0.1886(8) 0.5891(7) 0.6237(8) 0.052(2) Uani 1 1 d . . . . .
N102 N 0.2513(7) 0.5253(6) 0.5620(6) 0.0539(18) Uani 1 1 d . . . . .
N112 N 0.2940(7) 0.4523(6) 0.6196(6) 0.0492(16) Uani 1 1 d . . . . .
N122 N 0.2612(7) 0.4677(6) 0.7158(6) 0.0506(16) Uani 1 1 d . . . . .
C132 C 0.1956(10) 0.5533(8) 0.7215(9) 0.064(3) Uani 1 1 d . . . . .
H132 H 0.161953 0.582322 0.779371 0.076 Uiso 1 1 calc R U . . .
C152 C 0.1270(10) 0.6808(7) 0.5860(8) 0.058(2) Uani 1 1 d . . . . .
C162 C 0.1624(11) 0.7530(9) 0.4960(9) 0.067(3) Uani 1 1 d . . . . .
H162 H 0.229970 0.751028 0.451387 0.080 Uiso 1 1 calc R U . . .
C172 C 0.0779(12) 0.8285(10) 0.4857(11) 0.075(3) Uani 1 1 d . . . . .
H172 H 0.080719 0.885103 0.433987 0.090 Uiso 1 1 calc R U . . .
C182 C -0.0134(11) 0.8019(10) 0.5694(12) 0.079(4) Uani 1 1 d . . . . .
H182 H -0.080181 0.837672 0.581683 0.095 Uiso 1 1 calc R U . . .
C192 C 0.0187(10) 0.7104(9) 0.6294(10) 0.067(3) Uani 1 1 d . . . . .
H192 H -0.024746 0.675434 0.688070 0.080 Uiso 1 1 calc R U . . .
Fe2 Fe 0.11568(14) 0.82764(12) 0.62137(14) 0.0601(4) Uani 1 1 d . . . . .
C212 C 0.2130(17) 0.8298(12) 0.7140(15) 0.101(4) Uani 1 1 d . . . . .
H212 H 0.256557 0.773796 0.734771 0.122 Uiso 1 1 calc R U . . .
C222 C 0.2410(13) 0.9064(13) 0.6303(15) 0.093(4) Uani 1 1 d . . . . .
H222 H 0.307302 0.911777 0.583606 0.111 Uiso 1 1 calc R U . . .
C232 C 0.1484(13) 0.9754(10) 0.6294(13) 0.086(3) Uani 1 1 d . . . . .
H232 H 0.145911 1.033647 0.580328 0.103 Uiso 1 1 calc R U . . .
C242 C 0.0662(15) 0.9464(12) 0.7071(14) 0.094(4) Uani 1 1 d . . . . .
H242 H -0.001291 0.980541 0.721372 0.113 Uiso 1 1 calc R U . . .
C252 C 0.0997(18) 0.8553(14) 0.7638(13) 0.101(4) Uani 1 1 d . . . . .
H252 H 0.058178 0.817727 0.822042 0.121 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
Re1 C1C1 1.912(11) . ?
Re1 C2C1 1.918(13) . ?
Re1 C3C1 1.940(12) . ?
Re1 N111 2.165(7) . ?
Re1 N11 2.235(9) . ?
Re1 Cl1 2.469(3) . ?
Re1A N11 1.726(14) . ?
Re1A Cl1 1.882(12) . ?
Re1A C1C1 1.935(16) . ?
Re1A C21 2.288(16) . ?
Re1A N111 2.483(14) . ?
Re1B C2C1 1.385(19) . ?
Re1B C3C1 1.430(18) . ?
Re1B N111 2.266(16) . ?
Re1B C1C1 2.35(2) . ?
Re1B O3C1 2.464(17) . ?
Re1B O2C1 2.464(18) . ?
C1C1 O1C1 1.138(16) . ?
C2C1 O2C1 1.166(16) . ?
C3C1 O3C1 1.100(14) . ?
N11 C21 1.313(15) . ?
N11 C61 1.341(12) . ?
C21 C31 1.432(19) . ?
C31 C41 1.38(2) . ?
C41 C51 1.36(2) . ?
C51 C61 1.390(16) . ?
C61 C71 1.498(15) . ?
C71 N121 1.455(12) . ?
C91 N101 1.376(12) . ?
C91 C131 1.379(15) . ?
C91 C151 1.439(14) . ?
N101 N111 1.313(11) . ?
N111 N121 1.354(11) . ?
N121 C131 1.364(12) . ?
C151 C161 1.421(15) . ?
C151 C191 1.442(16) . ?
C151 Fe1 2.057(9) . ?
C161 C171 1.407(17) . ?
C161 Fe1 2.051(12) . ?
C171 C181 1.46(2) . ?
C171 Fe1 2.050(13) . ?
C181 C191 1.409(16) . ?
C181 Fe1 2.023(13) . ?
C191 Fe1 2.034(10) . ?
Fe1 C221 2.001(13) . ?
Fe1 C211 2.021(19) . ?
Fe1 C231 2.032(12) . ?
Fe1 C241 2.034(14) . ?
Fe1 C251 2.037(18) . ?
C211 C221 1.35(4) . ?
C211 C251 1.40(3) . ?
C221 C231 1.42(3) . ?
C231 C241 1.37(3) . ?
C241 C251 1.40(3) . ?
Re2 C2C2 1.919(10) . ?
Re2 C3C2 1.924(10) . ?
Re2 C1C2 1.944(11) . ?
Re2 N112 2.196(7) . ?
Re2 N12 2.213(8) . ?
Re2 Cl2 2.479(2) . ?
Re2A N112 1.790(13) . ?
Re2A Cl2 1.891(11) . ?
Re2A N12 1.900(13) . ?
Re2A C2C2 2.532(16) . ?
Re2A C1C2 2.576(17) . ?
Re2B C3C2 1.316(15) . ?
Re2B C1C2 1.651(15) . ?
Re2B C2C2 1.718(14) . ?
Re2B O3C2 2.347(13) . ?
C1C2 O1C2 1.124(14) . ?
C2C2 O2C2 1.143(13) . ?
C3C2 O3C2 1.115(13) . ?
N12 C22 1.351(13) . ?
N12 C62 1.394(13) . ?
C22 C32 1.400(16) . ?
C32 C42 1.38(2) . ?
C42 C52 1.357(19) . ?
C52 C62 1.377(16) . ?
C62 C72 1.474(13) . ?
C72 N122 1.474(11) . ?
C92 N102 1.356(13) . ?
C92 C132 1.373(15) . ?
C92 C152 1.467(13) . ?
N102 N112 1.306(11) . ?
N112 N122 1.329(11) . ?
N122 C132 1.338(14) . ?
C152 C192 1.418(18) . ?
C152 C162 1.422(16) . ?
C152 Fe2 2.038(9) . ?
C162 C172 1.418(18) . ?
C162 Fe2 2.059(12) . ?
C172 C182 1.44(2) . ?
C172 Fe2 2.048(13) . ?
C182 C192 1.422(18) . ?
C182 Fe2 2.043(11) . ?
C192 Fe2 2.029(11) . ?
Fe2 C212 2.008(15) . ?
Fe2 C252 2.013(16) . ?
Fe2 C222 2.027(14) . ?
Fe2 C232 2.034(12) . ?
Fe2 C242 2.065(14) . ?
C212 C222 1.38(3) . ?
C212 C252 1.48(3) . ?
C222 C232 1.43(2) . ?
C232 C242 1.33(2) . ?
C242 C252 1.40(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1C1 Re1 C2C1 89.8(6) . . ?
C1C1 Re1 C3C1 88.8(5) . . ?
C2C1 Re1 C3C1 86.6(5) . . ?
C1C1 Re1 N111 174.9(5) . . ?
C2C1 Re1 N111 93.1(4) . . ?
C3C1 Re1 N111 95.6(4) . . ?
C1C1 Re1 N11 95.0(5) . . ?
C2C1 Re1 N11 174.7(4) . . ?
C3C1 Re1 N11 95.7(4) . . ?
N111 Re1 N11 82.0(3) . . ?
C1C1 Re1 Cl1 90.8(4) . . ?
C2C1 Re1 Cl1 93.7(4) . . ?
C3C1 Re1 Cl1 179.5(4) . . ?
N111 Re1 Cl1 84.8(2) . . ?
N11 Re1 Cl1 84.0(2) . . ?
N11 Re1A Cl1 121.7(8) . . ?
N11 Re1A C1C1 113.6(8) . . ?
Cl1 Re1A C1C1 110.9(6) . . ?
N11 Re1A C21 34.7(5) . . ?
Cl1 Re1A C21 103.3(7) . . ?
C1C1 Re1A C21 99.3(8) . . ?
N11 Re1A N111 84.6(5) . . ?
Cl1 Re1A N111 90.6(5) . . ?
C1C1 Re1A N111 134.0(8) . . ?
C21 Re1A N111 115.2(6) . . ?
C2C1 Re1B C3C1 140.2(13) . . ?
C2C1 Re1B N111 106.2(10) . . ?
C3C1 Re1B N111 108.8(8) . . ?
C2C1 Re1B C1C1 88.8(9) . . ?
C3C1 Re1B C1C1 87.4(9) . . ?
N111 Re1B C1C1 123.7(8) . . ?
C2C1 Re1B O3C1 130.7(11) . . ?
C3C1 Re1B O3C1 11.5(6) . . ?
N111 Re1B O3C1 112.7(6) . . ?
C1C1 Re1B O3C1 93.7(7) . . ?
C2C1 Re1B O2C1 13.7(7) . . ?
C3C1 Re1B O2C1 129.7(10) . . ?
N111 Re1B O2C1 109.3(7) . . ?
C1C1 Re1B O2C1 97.6(7) . . ?
O3C1 Re1B O2C1 119.2(7) . . ?
O1C1 C1C1 Re1 177.9(14) . . ?
O1C1 C1C1 Re1A 149.3(16) . . ?
O1C1 C1C1 Re1B 157.1(15) . . ?
O2C1 C2C1 Re1B 149.9(15) . . ?
O2C1 C2C1 Re1 179.4(12) . . ?
C2C1 O2C1 Re1B 16.4(8) . . ?
O3C1 C3C1 Re1B 153.5(14) . . ?
O3C1 C3C1 Re1 174.9(12) . . ?
C3C1 O3C1 Re1B 15.0(8) . . ?
C21 N11 C61 119.5(10) . . ?
C21 N11 Re1A 96.8(8) . . ?
C61 N11 Re1A 141.1(9) . . ?
C21 N11 Re1 117.4(7) . . ?
C61 N11 Re1 123.0(7) . . ?
N11 C21 C31 121.0(11) . . ?
N11 C21 Re1A 48.5(6) . . ?
C31 C21 Re1A 165.1(12) . . ?
C41 C31 C21 119.1(12) . . ?
C51 C41 C31 118.2(12) . . ?
C41 C51 C61 120.5(11) . . ?
N11 C61 C51 121.6(11) . . ?
N11 C61 C71 118.4(9) . . ?
C51 C61 C71 120.0(9) . . ?
N121 C71 C61 110.1(7) . . ?
N101 C91 C131 109.1(9) . . ?
N101 C91 C151 122.5(9) . . ?
C131 C91 C151 128.4(9) . . ?
N111 N101 C91 107.4(8) . . ?
N101 N111 N121 109.3(7) . . ?
N101 N111 Re1 128.2(6) . . ?
N121 N111 Re1 121.7(6) . . ?
N101 N111 Re1B 121.3(7) . . ?
N121 N111 Re1B 125.3(7) . . ?
N101 N111 Re1A 126.0(7) . . ?
N121 N111 Re1A 114.3(6) . . ?
N111 N121 C131 109.5(7) . . ?
N111 N121 C71 121.6(7) . . ?
C131 N121 C71 129.0(7) . . ?
N121 C131 C91 104.8(8) . . ?
C161 C151 C91 124.0(10) . . ?
C161 C151 C191 108.2(9) . . ?
C91 C151 C191 127.8(10) . . ?
C161 C151 Fe1 69.5(6) . . ?
C91 C151 Fe1 126.1(7) . . ?
C191 C151 Fe1 68.5(6) . . ?
C171 C161 C151 108.4(11) . . ?
C171 C161 Fe1 69.9(8) . . ?
C151 C161 Fe1 70.0(6) . . ?
C161 C171 C181 107.8(11) . . ?
C161 C171 Fe1 69.9(7) . . ?
C181 C171 Fe1 67.9(7) . . ?
C191 C181 C171 107.5(11) . . ?
C191 C181 Fe1 70.1(6) . . ?
C171 C181 Fe1 69.9(8) . . ?
C181 C191 C151 108.0(11) . . ?
C181 C191 Fe1 69.3(7) . . ?
C151 C191 Fe1 70.2(6) . . ?
C221 Fe1 C211 39.2(11) . . ?
C221 Fe1 C181 160.9(10) . . ?
C211 Fe1 C181 158.3(10) . . ?
C221 Fe1 C231 41.2(10) . . ?
C211 Fe1 C231 67.7(10) . . ?
C181 Fe1 C231 123.5(8) . . ?
C221 Fe1 C191 157.0(9) . . ?
C211 Fe1 C191 123.2(8) . . ?
C181 Fe1 C191 40.6(5) . . ?
C231 Fe1 C191 160.6(8) . . ?
C221 Fe1 C241 66.9(9) . . ?
C211 Fe1 C241 66.9(8) . . ?
C181 Fe1 C241 108.8(6) . . ?
C231 Fe1 C241 39.5(8) . . ?
C191 Fe1 C241 126.0(7) . . ?
C221 Fe1 C251 67.1(10) . . ?
C211 Fe1 C251 40.3(9) . . ?
C181 Fe1 C251 122.5(7) . . ?
C231 Fe1 C251 67.8(9) . . ?
C191 Fe1 C251 109.1(7) . . ?
C241 Fe1 C251 40.1(7) . . ?
C221 Fe1 C171 123.0(10) . . ?
C211 Fe1 C171 158.6(9) . . ?
C181 Fe1 C171 42.1(6) . . ?
C231 Fe1 C171 106.4(9) . . ?
C191 Fe1 C171 69.1(5) . . ?
C241 Fe1 C171 122.5(6) . . ?
C251 Fe1 C171 158.6(7) . . ?
C221 Fe1 C161 106.5(9) . . ?
C211 Fe1 C161 123.5(7) . . ?
C181 Fe1 C161 69.5(5) . . ?
C231 Fe1 C161 120.3(8) . . ?
C191 Fe1 C161 69.2(5) . . ?
C241 Fe1 C161 156.1(7) . . ?
C251 Fe1 C161 160.8(6) . . ?
C171 Fe1 C161 40.1(5) . . ?
C221 Fe1 C151 121.0(8) . . ?
C211 Fe1 C151 108.6(6) . . ?
C181 Fe1 C151 68.8(4) . . ?
C231 Fe1 C151 156.2(7) . . ?
C191 Fe1 C151 41.3(4) . . ?
C241 Fe1 C151 162.8(7) . . ?
C251 Fe1 C151 125.7(6) . . ?
C171 Fe1 C151 67.9(5) . . ?
C161 Fe1 C151 40.5(4) . . ?
C221 C211 C251 109(2) . . ?
C221 C211 Fe1 69.6(13) . . ?
C251 C211 Fe1 70.4(11) . . ?
C211 C221 C231 109(2) . . ?
C211 C221 Fe1 71.2(10) . . ?
C231 C221 Fe1 70.6(9) . . ?
C241 C231 C221 106(2) . . ?
C241 C231 Fe1 70.3(8) . . ?
C221 C231 Fe1 68.2(8) . . ?
C231 C241 C251 110.0(18) . . ?
C231 C241 Fe1 70.2(9) . . ?
C251 C241 Fe1 70.1(9) . . ?
C241 C251 C211 106(2) . . ?
C241 C251 Fe1 69.8(10) . . ?
C211 C251 Fe1 69.2(12) . . ?
C2C2 Re2 C3C2 86.8(4) . . ?
C2C2 Re2 C1C2 86.8(4) . . ?
C3C2 Re2 C1C2 87.8(4) . . ?
C2C2 Re2 N112 95.9(4) . . ?
C3C2 Re2 N112 98.0(3) . . ?
C1C2 Re2 N112 173.8(4) . . ?
C2C2 Re2 N12 177.6(4) . . ?
C3C2 Re2 N12 94.8(4) . . ?
C1C2 Re2 N12 95.0(4) . . ?
N112 Re2 N12 82.2(3) . . ?
C2C2 Re2 Cl2 93.0(3) . . ?
C3C2 Re2 Cl2 175.7(3) . . ?
C1C2 Re2 Cl2 88.0(3) . . ?
N112 Re2 Cl2 86.3(2) . . ?
N12 Re2 Cl2 85.5(2) . . ?
N112 Re2A Cl2 121.1(7) . . ?
N112 Re2A N12 103.5(7) . . ?
Cl2 Re2A N12 114.7(6) . . ?
N112 Re2A C2C2 88.5(5) . . ?
Cl2 Re2A C2C2 92.0(5) . . ?
N12 Re2A C2C2 137.1(7) . . ?
N112 Re2A C1C2 141.9(7) . . ?
Cl2 Re2A C1C2 86.3(5) . . ?
N12 Re2A C1C2 85.2(5) . . ?
C2C2 Re2A C1C2 62.6(4) . . ?
C3C2 Re2B C1C2 128.9(10) . . ?
C3C2 Re2B C2C2 120.4(9) . . ?
C1C2 Re2B C2C2 104.0(8) . . ?
C3C2 Re2B O3C2 13.9(6) . . ?
C1C2 Re2B O3C2 121.9(8) . . ?
C2C2 Re2B O3C2 117.5(7) . . ?
O1C2 C1C2 Re2B 151.9(12) . . ?
O1C2 C1C2 Re2 177.2(10) . . ?
O1C2 C1C2 Re2A 159.3(10) . . ?
O2C2 C2C2 Re2B 149.2(11) . . ?
O2C2 C2C2 Re2 179.3(9) . . ?
O2C2 C2C2 Re2A 161.0(10) . . ?
O3C2 C3C2 Re2B 149.7(11) . . ?
O3C2 C3C2 Re2 177.1(9) . . ?
C3C2 O3C2 Re2B 16.4(6) . . ?
C22 N12 C62 117.4(9) . . ?
C22 N12 Re2A 117.0(8) . . ?
C62 N12 Re2A 117.5(7) . . ?
C22 N12 Re2 119.6(7) . . ?
C62 N12 Re2 123.0(6) . . ?
N12 C22 C32 122.7(11) . . ?
C42 C32 C22 118.8(11) . . ?
C52 C42 C32 119.0(11) . . ?
C42 C52 C62 121.6(12) . . ?
C52 C62 N12 120.6(10) . . ?
C52 C62 C72 121.0(9) . . ?
N12 C62 C72 118.5(9) . . ?
C62 C72 N122 110.7(7) . . ?
N102 C92 C132 108.7(9) . . ?
N102 C92 C152 122.9(9) . . ?
C132 C92 C152 128.5(10) . . ?
N112 N102 C92 107.0(8) . . ?
N102 N112 N122 109.8(7) . . ?
N102 N112 Re2A 120.9(7) . . ?
N122 N112 Re2A 118.5(7) . . ?
N102 N112 Re2 127.3(6) . . ?
N122 N112 Re2 122.6(6) . . ?
N112 N122 C132 109.4(8) . . ?
N112 N122 C72 121.8(7) . . ?
C132 N122 C72 128.7(8) . . ?
N122 C132 C92 105.1(10) . . ?
C192 C152 C162 107.2(10) . . ?
C192 C152 C92 126.3(11) . . ?
C162 C152 C92 126.4(11) . . ?
C192 C152 Fe2 69.3(6) . . ?
C162 C152 Fe2 70.5(6) . . ?
C92 C152 Fe2 128.1(7) . . ?
C172 C162 C152 108.7(12) . . ?
C172 C162 Fe2 69.4(8) . . ?
C152 C162 Fe2 68.9(6) . . ?
C162 C172 C182 108.0(11) . . ?
C162 C172 Fe2 70.2(7) . . ?
C182 C172 Fe2 69.2(7) . . ?
C192 C182 C172 106.6(11) . . ?
C192 C182 Fe2 69.0(6) . . ?
C172 C182 Fe2 69.5(7) . . ?
C152 C192 C182 109.5(12) . . ?
C152 C192 Fe2 69.9(6) . . ?
C182 C192 Fe2 70.1(7) . . ?
C212 Fe2 C252 43.2(8) . . ?
C212 Fe2 C222 40.1(7) . . ?
C252 Fe2 C222 69.0(7) . . ?
C212 Fe2 C192 125.2(6) . . ?
C252 Fe2 C192 107.4(6) . . ?
C222 Fe2 C192 161.9(6) . . ?
C212 Fe2 C232 67.9(6) . . ?
C252 Fe2 C232 66.1(7) . . ?
C222 Fe2 C232 41.2(7) . . ?
C192 Fe2 C232 155.1(6) . . ?
C212 Fe2 C152 107.7(5) . . ?
C252 Fe2 C152 122.7(6) . . ?
C222 Fe2 C152 125.1(6) . . ?
C192 Fe2 C152 40.8(5) . . ?
C232 Fe2 C152 163.2(6) . . ?
C212 Fe2 C182 161.6(8) . . ?
C252 Fe2 C182 122.0(8) . . ?
C222 Fe2 C182 156.3(7) . . ?
C192 Fe2 C182 40.9(5) . . ?
C232 Fe2 C182 120.2(6) . . ?
C152 Fe2 C182 69.3(4) . . ?
C212 Fe2 C172 156.1(8) . . ?
C252 Fe2 C172 158.8(8) . . ?
C222 Fe2 C172 121.3(7) . . ?
C192 Fe2 C172 68.5(5) . . ?
C232 Fe2 C172 108.3(6) . . ?
C152 Fe2 C172 68.8(4) . . ?
C182 Fe2 C172 41.3(6) . . ?
C212 Fe2 C162 121.6(7) . . ?
C252 Fe2 C162 159.2(7) . . ?
C222 Fe2 C162 108.7(7) . . ?
C192 Fe2 C162 68.0(5) . . ?
C232 Fe2 C162 126.6(6) . . ?
C152 Fe2 C162 40.6(5) . . ?
C182 Fe2 C162 68.7(5) . . ?
C172 Fe2 C162 40.4(5) . . ?
C212 Fe2 C242 69.6(7) . . ?
C252 Fe2 C242 40.2(8) . . ?
C222 Fe2 C242 67.9(7) . . ?
C192 Fe2 C242 121.6(6) . . ?
C232 Fe2 C242 37.8(7) . . ?
C152 Fe2 C242 157.7(6) . . ?
C182 Fe2 C242 106.0(6) . . ?
C172 Fe2 C242 122.8(7) . . ?
C162 Fe2 C242 159.7(6) . . ?
C222 C212 C252 106.0(15) . . ?
C222 C212 Fe2 70.7(9) . . ?
C252 C212 Fe2 68.6(9) . . ?
C212 C222 C232 106.8(16) . . ?
C212 C222 Fe2 69.2(9) . . ?
C232 C222 Fe2 69.7(8) . . ?
C242 C232 C222 111.9(16) . . ?
C242 C232 Fe2 72.4(8) . . ?
C222 C232 Fe2 69.2(8) . . ?
C232 C242 C252 107.7(17) . . ?
C232 C242 Fe2 69.8(9) . . ?
C252 C242 Fe2 67.9(9) . . ?
C242 C252 C212 107.6(16) . . ?
C242 C252 Fe2 71.9(10) . . ?
C212 C252 Fe2 68.2(9) . . ?

_refine_diff_density_max         2.492
_refine_diff_density_min         -2.475
_refine_diff_density_rms         0.241

####################################################################### 
# 
# 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_4aRe
_database_code_depnum_ccdc_archive 'CCDC 2254512'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_4aRe                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Why?
RESPONSE: The diffraction was poor on high theta angels.
;
_vrf_PLAT972_4aRe                
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Re1            -3.65 eA-3
RESPONSE: Re atoms are dissordered.
;
# Added during the CSD deposition process: Thursday 06 April 2023 03:16 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cl Fe N6 O3 Re'
_chemical_formula_sum            'C26 H20 Cl Fe N6 O3 Re'
_chemical_formula_weight         741.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8950(6)
_cell_length_b                   11.5329(8)
_cell_length_c                   14.2889(11)
_cell_angle_alpha                72.524(7)
_cell_angle_beta                 81.313(6)
_cell_angle_gamma                71.001(6)
_cell_volume                     1319.70(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(1)
_cell_measurement_reflns_used    8199
_cell_measurement_theta_min      4.2130
_cell_measurement_theta_max      78.3310

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    14.509
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.36121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12620
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.209
_diffrn_reflns_theta_max         85.220
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             5006
_reflns_number_gt                3966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1636P)²+30.0107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5006
_refine_ls_number_parameters     343
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.3418
_refine_ls_wR_factor_gt          0.3125
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.39926(9) 0.39347(7) 0.31595(7) 0.0648(4) Uani 1 1 d . . . . .
Cl1 Cl 0.6287(6) 0.3296(6) 0.4173(6) 0.096(2) Uani 1 1 d . . . . .
C1C C 0.523(2) 0.407(2) 0.1956(18) 0.075(5) Uani 1 1 d . . . . .
O1C O 0.605(3) 0.405(2) 0.125(2) 0.144(10) Uani 1 1 d . . . . .
C2C C 0.369(3) 0.573(2) 0.300(2) 0.087(6) Uani 1 1 d . . . . .
O2C O 0.347(3) 0.6762(17) 0.2893(19) 0.118(7) Uani 1 1 d . . . . .
C3C C 0.217(2) 0.4372(18) 0.2422(17) 0.068(4) Uani 1 1 d . . . . .
O3C O 0.104(2) 0.4713(15) 0.2021(15) 0.091(5) Uani 1 1 d . . . . .
N1 N 0.4380(17) 0.1897(15) 0.3483(13) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.580(2) 0.1129(18) 0.3225(17) 0.069(5) Uani 1 1 d . . . . .
H2 H 0.660720 0.149426 0.293923 0.083 Uiso 1 1 calc R U . . .
C3 C 0.611(2) -0.0145(19) 0.3358(18) 0.074(5) Uani 1 1 d . . . . .
H3 H 0.709959 -0.063589 0.316387 0.089 Uiso 1 1 calc R U . . .
C4 C 0.493(3) -0.0678(19) 0.3786(19) 0.078(5) Uani 1 1 d . . . . .
H4 H 0.511047 -0.154352 0.387268 0.093 Uiso 1 1 calc R U . . .
C5 C 0.347(2) 0.0032(17) 0.4092(16) 0.065(4) Uani 1 1 d . . . . .
H5 H 0.267522 -0.033838 0.440084 0.078 Uiso 1 1 calc R U . . .
C6 C 0.324(2) 0.1335(16) 0.3918(14) 0.058(3) Uani 1 1 d . . . . .
N1' N 0.2658(17) 0.3628(14) 0.4549(12) 0.058(3) Uani 1 1 d . . . . .
C2' C 0.269(2) 0.4293(19) 0.5215(16) 0.067(4) Uani 1 1 d . . . . .
H2' H 0.338986 0.477431 0.509076 0.080 Uiso 1 1 calc R U . . .
C3' C 0.169(3) 0.425(2) 0.6047(16) 0.071(4) Uani 1 1 d . . . . .
H3' H 0.169517 0.473402 0.645998 0.086 Uiso 1 1 calc R U . . .
C4' C 0.070(3) 0.350(2) 0.6288(15) 0.071(4) Uani 1 1 d . . . . .
H4' H 0.004903 0.345394 0.686469 0.085 Uiso 1 1 calc R U . . .
C5' C 0.068(2) 0.2820(19) 0.5653(14) 0.064(4) Uani 1 1 d . . . . .
H5' H -0.000404 0.232475 0.578582 0.076 Uiso 1 1 calc R U . . .
C6' C 0.1705(18) 0.2869(15) 0.4806(13) 0.052(3) Uani 1 1 d . . . . .
N7 N 0.1753(16) 0.2139(13) 0.4169(11) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.030(2) 0.175(2) 0.4232(16) 0.067(4) Uani 1 1 d . . . . .
H8A H -0.063931 0.244911 0.428786 0.080 Uiso 1 1 calc R U . . .
H8B H 0.030410 0.103948 0.480781 0.080 Uiso 1 1 calc R U . . .
C9 C 0.028(2) 0.136(2) 0.3312(15) 0.062(4) Uani 1 1 d . . . . .
N10 N 0.011(2) 0.0174(19) 0.3397(13) 0.079(4) Uani 1 1 d . . . . .
N11 N 0.013(2) 0.0060(17) 0.2492(13) 0.075(4) Uani 1 1 d . . . . .
N12 N 0.030(2) 0.1162(15) 0.1859(12) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.036(3) 0.194(2) 0.2378(16) 0.068(4) Uani 1 1 d . . . . .
H13 H 0.045306 0.275628 0.211454 0.082 Uiso 1 1 calc R U . . .
C15 C 0.051(3) 0.130(2) 0.0840(16) 0.075(4) Uani 1 1 d . . . . .
C16 C 0.156(3) 0.034(2) 0.0398(18) 0.083(5) Uani 1 1 d . . . . .
H16 H 0.225887 -0.043204 0.071523 0.099 Uiso 1 1 calc R U . . .
C17 C 0.130(4) 0.081(3) -0.064(2) 0.102(6) Uani 1 1 d . . . . .
H17 H 0.179576 0.038325 -0.111125 0.122 Uiso 1 1 calc R U . . .
C18 C 0.012(4) 0.206(3) -0.082(2) 0.109(6) Uani 1 1 d . . . . .
H18 H -0.025176 0.259649 -0.141965 0.131 Uiso 1 1 calc R U . . .
C19 C -0.032(3) 0.229(3) 0.0107(18) 0.090(5) Uani 1 1 d . . . . .
H19 H -0.108650 0.301694 0.021724 0.109 Uiso 1 1 calc R U . . .
Fe20 Fe 0.2039(5) 0.2042(4) -0.0147(3) 0.0829(10) Uani 1 1 d . . . . .
C21 C 0.342(4) 0.264(3) 0.055(3) 0.112(7) Uani 1 1 d . . . . .
H21 H 0.341510 0.255582 0.121780 0.134 Uiso 1 1 calc R U . . .
C22 C 0.440(4) 0.170(4) 0.004(3) 0.115(7) Uani 1 1 d . . . . .
H22 H 0.509269 0.091208 0.032043 0.137 Uiso 1 1 calc R U . . .
C23 C 0.409(5) 0.222(3) -0.095(3) 0.122(8) Uani 1 1 d . . . . .
H23 H 0.456113 0.184244 -0.145601 0.147 Uiso 1 1 calc R U . . .
C24 C 0.292(5) 0.343(4) -0.106(3) 0.128(8) Uani 1 1 d . . . . .
H24 H 0.249132 0.398195 -0.163966 0.154 Uiso 1 1 calc R U . . .
C25 C 0.252(5) 0.364(3) -0.009(3) 0.117(7) Uani 1 1 d . . . . .
H25 H 0.176795 0.434254 0.006109 0.141 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
Re1 C1C 1.89(2) . ?
Re1 C3C 1.91(2) . ?
Re1 C2C 1.94(2) . ?
Re1 N1' 2.149(15) . ?
Re1 N1 2.174(16) . ?
Re1 Cl1 2.466(6) . ?
C1C O1C 1.15(3) . ?
C2C O2C 1.11(3) . ?
C3C O3C 1.13(3) . ?
N1 C6 1.35(2) . ?
N1 C2 1.36(2) . ?
C2 C3 1.36(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.38(3) . ?
C5 C6 1.40(2) . ?
C6 N7 1.41(2) . ?
N1' C6' 1.35(2) . ?
N1' C2' 1.40(3) . ?
C2' C3' 1.37(3) . ?
C3' C4' 1.37(3) . ?
C4' C5' 1.37(3) . ?
C5' C6' 1.40(2) . ?
C6' N7 1.40(2) . ?
N7 C8 1.48(2) . ?
C8 C9 1.52(3) . ?
C9 C13 1.30(3) . ?
C9 N10 1.39(3) . ?
N10 N11 1.33(3) . ?
N11 N12 1.36(2) . ?
N12 C13 1.34(3) . ?
N12 C15 1.41(3) . ?
C15 C19 1.39(3) . ?
C15 C16 1.43(3) . ?
C15 Fe20 2.01(2) . ?
C16 C17 1.44(4) . ?
C16 Fe20 2.05(2) . ?
C17 C18 1.46(5) . ?
C17 Fe20 2.07(2) . ?
C18 C19 1.40(4) . ?
C18 Fe20 2.07(3) . ?
C19 Fe20 2.02(3) . ?
Fe20 C24 2.03(3) . ?
Fe20 C23 2.04(3) . ?
Fe20 C25 2.04(3) . ?
Fe20 C22 2.05(3) . ?
Fe20 C21 2.07(3) . ?
C21 C25 1.34(5) . ?
C21 C22 1.46(5) . ?
C22 C23 1.39(5) . ?
C23 C24 1.42(5) . ?
C24 C25 1.44(5) . ?

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
C1C Re1 C3C 87.7(9) . . ?
C1C Re1 C2C 88.5(10) . . ?
C3C Re1 C2C 89.9(10) . . ?
C1C Re1 N1' 175.6(8) . . ?
C3C Re1 N1' 93.3(7) . . ?
C2C Re1 N1' 95.8(9) . . ?
C1C Re1 N1 95.3(8) . . ?
C3C Re1 N1 94.0(7) . . ?
C2C Re1 N1 174.7(10) . . ?
N1' Re1 N1 80.4(6) . . ?
C1C Re1 Cl1 94.5(7) . . ?
C3C Re1 Cl1 177.2(6) . . ?
C2C Re1 Cl1 91.9(9) . . ?
N1' Re1 Cl1 84.3(4) . . ?
N1 Re1 Cl1 84.1(5) . . ?
O1C C1C Re1 175(2) . . ?
O2C C2C Re1 178(3) . . ?
O3C C3C Re1 174.2(19) . . ?
C6 N1 C2 116.8(16) . . ?
C6 N1 Re1 122.9(12) . . ?
C2 N1 Re1 120.3(13) . . ?
N1 C2 C3 123.9(19) . . ?
C2 C3 C4 117.7(19) . . ?
C3 C4 C5 121.8(19) . . ?
C4 C5 C6 116.9(19) . . ?
N1 C6 C5 122.8(17) . . ?
N1 C6 N7 116.7(15) . . ?
C5 C6 N7 120.4(16) . . ?
C6' N1' C2' 116.8(16) . . ?
C6' N1' Re1 123.6(12) . . ?
C2' N1' Re1 119.6(12) . . ?
C3' C2' N1' 120.9(19) . . ?
C2' C3' C4' 122(2) . . ?
C5' C4' C3' 117.9(19) . . ?
C4' C5' C6' 120.1(19) . . ?
N1' C6' C5' 122.4(17) . . ?
N1' C6' N7 116.8(14) . . ?
C5' C6' N7 120.8(16) . . ?
C6' N7 C6 118.6(14) . . ?
C6' N7 C8 114.7(14) . . ?
C6 N7 C8 118.9(15) . . ?
N7 C8 C9 108.7(15) . . ?
C13 C9 N10 107.6(18) . . ?
C13 C9 C8 132.8(19) . . ?
N10 C9 C8 119.6(17) . . ?
N11 N10 C9 107.9(16) . . ?
N10 N11 N12 106.7(16) . . ?
C13 N12 N11 108.9(17) . . ?
C13 N12 C15 130.2(17) . . ?
N11 N12 C15 120.5(17) . . ?
C9 C13 N12 108.9(18) . . ?
C19 C15 N12 127(2) . . ?
C19 C15 C16 108(2) . . ?
N12 C15 C16 124(2) . . ?
C19 C15 Fe20 70.3(14) . . ?
N12 C15 Fe20 129.3(15) . . ?
C16 C15 Fe20 70.8(12) . . ?
C15 C16 C17 106(3) . . ?
C15 C16 Fe20 67.8(12) . . ?
C17 C16 Fe20 70.5(13) . . ?
C16 C17 C18 109(2) . . ?
C16 C17 Fe20 68.5(13) . . ?
C18 C17 Fe20 69.3(15) . . ?
C19 C18 C17 105(3) . . ?
C19 C18 Fe20 68.0(17) . . ?
C17 C18 Fe20 69.6(17) . . ?
C15 C19 C18 112(3) . . ?
C15 C19 Fe20 69.4(15) . . ?
C18 C19 Fe20 72.0(18) . . ?
C15 Fe20 C19 40.3(10) . . ?
C15 Fe20 C24 157.1(14) . . ?
C19 Fe20 C24 121.9(15) . . ?
C15 Fe20 C23 160.9(14) . . ?
C19 Fe20 C23 156.5(14) . . ?
C24 Fe20 C23 40.9(15) . . ?
C15 Fe20 C25 121.5(12) . . ?
C19 Fe20 C25 109.2(14) . . ?
C24 Fe20 C25 41.5(14) . . ?
C23 Fe20 C25 68.9(14) . . ?
C15 Fe20 C16 41.4(9) . . ?
C19 Fe20 C16 68.6(11) . . ?
C24 Fe20 C16 159.9(14) . . ?
C23 Fe20 C16 122.8(12) . . ?
C25 Fe20 C16 156.5(12) . . ?
C15 Fe20 C22 125.6(13) . . ?
C19 Fe20 C22 162.9(13) . . ?
C24 Fe20 C22 67.9(16) . . ?
C23 Fe20 C22 39.9(14) . . ?
C25 Fe20 C22 67.8(15) . . ?
C16 Fe20 C22 107.0(13) . . ?
C15 Fe20 C18 68.8(10) . . ?
C19 Fe20 C18 40.0(12) . . ?
C24 Fe20 C18 106.4(15) . . ?
C23 Fe20 C18 120.5(14) . . ?
C25 Fe20 C18 124.5(15) . . ?
C16 Fe20 C18 69.8(12) . . ?
C22 Fe20 C18 155.8(14) . . ?
C15 Fe20 C21 109.7(12) . . ?
C19 Fe20 C21 126.0(13) . . ?
C24 Fe20 C21 66.7(15) . . ?
C23 Fe20 C21 67.7(14) . . ?
C25 Fe20 C21 37.8(13) . . ?
C16 Fe20 C21 123.3(13) . . ?
C22 Fe20 C21 41.5(13) . . ?
C18 Fe20 C21 159.8(15) . . ?
C15 Fe20 C17 68.4(10) . . ?
C19 Fe20 C17 67.4(13) . . ?
C24 Fe20 C17 123.5(14) . . ?
C23 Fe20 C17 106.7(13) . . ?
C25 Fe20 C17 161.6(14) . . ?
C16 Fe20 C17 40.9(11) . . ?
C22 Fe20 C17 120.9(14) . . ?
C18 Fe20 C17 41.2(13) . . ?
C21 Fe20 C17 158.6(15) . . ?
C25 C21 C22 109(3) . . ?
C25 C21 Fe20 69.9(19) . . ?
C22 C21 Fe20 68.3(18) . . ?
C23 C22 C21 107(4) . . ?
C23 C22 Fe20 70(2) . . ?
C21 C22 Fe20 70.2(19) . . ?
C22 C23 C24 108(3) . . ?
C22 C23 Fe20 70.5(17) . . ?
C24 C23 Fe20 69.2(19) . . ?
C23 C24 C25 107(3) . . ?
C23 C24 Fe20 69.8(17) . . ?
C25 C24 Fe20 69.8(16) . . ?
C21 C25 C24 108(4) . . ?
C21 C25 Fe20 72.2(18) . . ?
C24 C25 Fe20 68.6(17) . . ?

_refine_diff_density_max         3.152
_refine_diff_density_min         -3.842
_refine_diff_density_rms         0.275

