# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1576497'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Fe N O3 Re'
_chemical_formula_sum            'C19 H14 Fe N O3 Re'
_chemical_formula_weight         546.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   20.2799(7)
_cell_length_b                   7.3753(3)
_cell_length_c                   22.2740(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3331.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6827
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    8.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21377
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4125
_reflns_number_gt                3094
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0054P)²+20.4119P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4125
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.12913(2) 0.63397(3) 0.09893(2) 0.01148(6) Uani 1 1 d . . . . .
Fe1 Fe 0.12880(3) 1.19459(9) 0.35881(3) 0.01097(14) Uani 1 1 d . . . . .
O1 O 0.20042(19) 0.3943(6) 0.19068(19) 0.0307(10) Uani 1 1 d . . . . .
O2 O 0.25992(17) 0.6849(6) 0.03201(18) 0.0270(10) Uani 1 1 d . . . . .
O3 O 0.09224(17) 0.3028(5) 0.02285(18) 0.0204(9) Uani 1 1 d . . . . .
N1 N 0.11002(19) 0.8474(6) 0.2306(2) 0.0158(9) Uani 1 1 d . . . . .
C1 C 0.0646(2) 1.3329(7) 0.3046(3) 0.0166(12) Uani 1 1 d . . . . .
H1 H 0.0568 1.3109 0.2632 0.020 Uiso 1 1 calc R U . . .
C2 C 0.0301(2) 1.2511(8) 0.3533(3) 0.0208(13) Uani 1 1 d . . . . .
H2 H -0.0046 1.1649 0.3502 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0570(2) 1.3222(7) 0.4078(3) 0.0194(12) Uani 1 1 d . . . . .
H3 H 0.0434 1.2919 0.4473 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1078(2) 1.4464(7) 0.3921(3) 0.0197(12) Uani 1 1 d . . . . .
H4 H 0.1341 1.5135 0.4196 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1125(2) 1.4531(7) 0.3287(3) 0.0171(11) Uani 1 1 d . . . . .
H5 H 0.1425 1.5252 0.3063 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1396(2) 0.9186(7) 0.3599(2) 0.0160(11) Uani 1 1 d . . . . .
H6 H 0.1052 0.8310 0.3599 0.019 Uiso 1 1 calc R U . . .
C7 C 0.1694(2) 0.9950(7) 0.4113(2) 0.0154(11) Uani 1 1 d . . . . .
H7 H 0.1583 0.9681 0.4518 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2192(2) 1.1198(7) 0.3923(2) 0.0182(12) Uani 1 1 d . . . . .
H8A H 0.2472 1.1889 0.4177 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2194(2) 1.1219(7) 0.3287(2) 0.0156(11) Uani 1 1 d . . . . .
H9A H 0.2473 1.1937 0.3040 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1699(2) 0.9957(7) 0.3079(2) 0.0119(10) Uani 1 1 d . . . . .
C11 C 0.1501(2) 0.9720(7) 0.2462(2) 0.0143(11) Uani 1 1 d . . . . .
H11A H 0.1674 1.0512 0.2165 0.017 Uiso 1 1 calc R U . . .
C12 C 0.0902(2) 0.8419(7) 0.1701(2) 0.0134(11) Uani 1 1 d . . . . .
C13 C 0.0370(2) 0.7297(7) 0.1511(2) 0.0136(11) Uani 1 1 d . . . . .
H13A H 0.0128 0.6477 0.1755 0.016 Uiso 1 1 calc R U . . .
C14 C 0.0265(2) 0.7625(7) 0.0887(2) 0.0153(11) Uani 1 1 d . . . . .
H14A H -0.0067 0.7079 0.0646 0.018 Uiso 1 1 calc R U . . .
C15 C 0.0741(2) 0.8908(7) 0.0686(3) 0.0180(12) Uani 1 1 d . . . . .
H15A H 0.0783 0.9369 0.0290 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1142(2) 0.9374(7) 0.1187(2) 0.0145(11) Uani 1 1 d . . . . .
H16A H 0.1508 1.0181 0.1181 0.017 Uiso 1 1 calc R U . . .
C17 C 0.1736(2) 0.4825(8) 0.1556(3) 0.0191(12) Uani 1 1 d . . . . .
C18 C 0.2105(2) 0.6606(7) 0.0560(2) 0.0163(11) Uani 1 1 d . . . . .
C19 C 0.1082(2) 0.4257(7) 0.0517(2) 0.0131(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C19 1.910(5) . ?
Re1 C17 1.912(6) . ?
Re1 C18 1.917(5) . ?
Re1 C14 2.298(4) . ?
Re1 C15 2.300(5) . ?
Re1 C16 2.301(5) . ?
Re1 C13 2.310(5) . ?
Re1 C12 2.343(5) . ?
Fe1 C9 2.029(4) . ?
Fe1 C10 2.032(5) . ?
Fe1 C4 2.045(5) . ?
Fe1 C6 2.047(5) . ?
Fe1 C5 2.047(5) . ?
Fe1 C1 2.048(5) . ?
Fe1 C3 2.049(5) . ?
Fe1 C2 2.049(5) . ?
Fe1 C7 2.053(5) . ?
Fe1 C8 2.055(5) . ?
O1 C17 1.153(7) . ?
O2 C18 1.150(6) . ?
O3 C19 1.156(6) . ?
N1 C11 1.276(6) . ?
N1 C12 1.406(7) . ?
C1 C5 1.422(7) . ?
C1 C2 1.425(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.430(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.413(7) . ?
C6 C10 1.429(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.446(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.443(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.424(7) . ?
C12 C16 1.430(7) . ?
C13 C14 1.426(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.424(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.424(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?

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
C19 Re1 C17 89.9(2) . . ?
C19 Re1 C18 89.9(2) . . ?
C17 Re1 C18 89.0(2) . . ?
C19 Re1 C14 94.32(19) . . ?
C17 Re1 C14 137.2(2) . . ?
C18 Re1 C14 133.4(2) . . ?
C19 Re1 C15 113.1(2) . . ?
C17 Re1 C15 154.7(2) . . ?
C18 Re1 C15 100.7(2) . . ?
C14 Re1 C15 36.07(18) . . ?
C19 Re1 C16 149.15(19) . . ?
C17 Re1 C16 120.3(2) . . ?
C18 Re1 C16 96.2(2) . . ?
C14 Re1 C16 59.94(18) . . ?
C15 Re1 C16 36.05(18) . . ?
C19 Re1 C13 110.04(18) . . ?
C17 Re1 C13 103.2(2) . . ?
C18 Re1 C13 156.3(2) . . ?
C14 Re1 C13 36.05(18) . . ?
C15 Re1 C13 60.23(19) . . ?
C16 Re1 C13 60.03(17) . . ?
C19 Re1 C12 145.50(18) . . ?
C17 Re1 C12 95.5(2) . . ?
C18 Re1 C12 124.12(19) . . ?
C14 Re1 C12 59.45(17) . . ?
C15 Re1 C12 59.74(19) . . ?
C16 Re1 C12 35.86(17) . . ?
C13 Re1 C12 35.63(16) . . ?
C9 Fe1 C10 41.71(19) . . ?
C9 Fe1 C4 123.3(2) . . ?
C10 Fe1 C4 160.6(2) . . ?
C9 Fe1 C6 69.2(2) . . ?
C10 Fe1 C6 41.0(2) . . ?
C4 Fe1 C6 157.1(2) . . ?
C9 Fe1 C5 106.5(2) . . ?
C10 Fe1 C5 123.7(2) . . ?
C4 Fe1 C5 40.5(2) . . ?
C6 Fe1 C5 161.2(2) . . ?
C9 Fe1 C1 120.9(2) . . ?
C10 Fe1 C1 106.9(2) . . ?
C4 Fe1 C1 68.2(2) . . ?
C6 Fe1 C1 124.7(2) . . ?
C5 Fe1 C1 40.6(2) . . ?
C9 Fe1 C3 160.3(2) . . ?
C10 Fe1 C3 156.9(2) . . ?
C4 Fe1 C3 40.7(2) . . ?
C6 Fe1 C3 121.8(2) . . ?
C5 Fe1 C3 68.4(2) . . ?
C1 Fe1 C3 68.5(2) . . ?
C9 Fe1 C2 156.8(2) . . ?
C10 Fe1 C2 120.9(2) . . ?
C4 Fe1 C2 68.5(2) . . ?
C6 Fe1 C2 107.9(2) . . ?
C5 Fe1 C2 68.5(2) . . ?
C1 Fe1 C2 40.7(2) . . ?
C3 Fe1 C2 40.9(2) . . ?
C9 Fe1 C7 68.6(2) . . ?
C10 Fe1 C7 68.6(2) . . ?
C4 Fe1 C7 121.9(2) . . ?
C6 Fe1 C7 40.3(2) . . ?
C5 Fe1 C7 156.8(2) . . ?
C1 Fe1 C7 161.5(2) . . ?
C3 Fe1 C7 108.2(2) . . ?
C2 Fe1 C7 124.9(2) . . ?
C9 Fe1 C8 40.6(2) . . ?
C10 Fe1 C8 69.1(2) . . ?
C4 Fe1 C8 107.3(2) . . ?
C6 Fe1 C8 68.5(2) . . ?
C5 Fe1 C8 120.8(2) . . ?
C1 Fe1 C8 156.2(2) . . ?
C3 Fe1 C8 124.4(2) . . ?
C2 Fe1 C8 161.5(2) . . ?
C7 Fe1 C8 40.8(2) . . ?
C11 N1 C12 117.7(4) . . ?
C5 C1 C2 108.2(5) . . ?
C5 C1 Fe1 69.7(3) . . ?
C2 C1 Fe1 69.7(3) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 126.3 . . ?
C1 C2 C3 107.6(5) . . ?
C1 C2 Fe1 69.6(3) . . ?
C3 C2 Fe1 69.5(3) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 107.8(5) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.3 . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 Fe1 69.8(3) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 Fe1 69.7(3) . . ?
C1 C5 Fe1 69.7(3) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 108.3(4) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 Fe1 68.9(3) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 126.7 . . ?
C6 C7 C8 108.6(5) . . ?
C6 C7 Fe1 69.6(3) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 Fe1 68.7(3) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
Fe1 C8 H8A 127.2 . . ?
C8 C9 C10 108.1(5) . . ?
C8 C9 Fe1 70.7(3) . . ?
C10 C9 Fe1 69.3(3) . . ?
C8 C9 H9A 125.9 . . ?
C10 C9 H9A 125.9 . . ?
Fe1 C9 H9A 125.6 . . ?
C6 C10 C11 127.2(4) . . ?
C6 C10 C9 107.2(4) . . ?
C11 C10 C9 125.2(5) . . ?
C6 C10 Fe1 70.1(3) . . ?
C11 C10 Fe1 120.3(3) . . ?
C9 C10 Fe1 69.0(3) . . ?
N1 C11 C10 121.6(5) . . ?
N1 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
N1 C12 C13 121.2(5) . . ?
N1 C12 C16 130.9(4) . . ?
C13 C12 C16 107.9(5) . . ?
N1 C12 Re1 124.8(3) . . ?
C13 C12 Re1 70.9(3) . . ?
C16 C12 Re1 70.5(3) . . ?
C12 C13 C14 107.7(5) . . ?
C12 C13 Re1 73.4(3) . . ?
C14 C13 Re1 71.5(3) . . ?
C12 C13 H13A 126.1 . . ?
C14 C13 H13A 126.1 . . ?
Re1 C13 H13A 120.7 . . ?
C15 C14 C13 108.5(4) . . ?
C15 C14 Re1 72.0(3) . . ?
C13 C14 Re1 72.4(3) . . ?
C15 C14 H14A 125.7 . . ?
C13 C14 H14A 125.7 . . ?
Re1 C14 H14A 121.5 . . ?
C14 C15 C16 107.6(5) . . ?
C14 C15 Re1 71.9(3) . . ?
C16 C15 Re1 72.0(3) . . ?
C14 C15 H15A 126.2 . . ?
C16 C15 H15A 126.2 . . ?
Re1 C15 H15A 121.6 . . ?
C15 C16 C12 108.3(4) . . ?
C15 C16 Re1 72.0(3) . . ?
C12 C16 Re1 73.7(3) . . ?
C15 C16 H16A 125.9 . . ?
C12 C16 H16A 125.9 . . ?
Re1 C16 H16A 120.3 . . ?
O1 C17 Re1 178.5(5) . . ?
O2 C18 Re1 176.3(5) . . ?
O3 C19 Re1 176.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.2(6) . . . . ?
Fe1 C1 C2 C3 59.4(3) . . . . ?
C5 C1 C2 Fe1 -59.2(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
Fe1 C2 C3 C4 59.3(3) . . . . ?
C1 C2 C3 Fe1 -59.4(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
Fe1 C3 C4 C5 59.4(4) . . . . ?
C2 C3 C4 Fe1 -59.3(3) . . . . ?
C3 C4 C5 C1 0.0(6) . . . . ?
Fe1 C4 C5 C1 59.4(3) . . . . ?
C3 C4 C5 Fe1 -59.4(4) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
Fe1 C1 C5 C4 -59.3(3) . . . . ?
C2 C1 C5 Fe1 59.2(3) . . . . ?
C10 C6 C7 C8 -0.5(5) . . . . ?
Fe1 C6 C7 C8 -59.0(3) . . . . ?
C10 C6 C7 Fe1 58.5(3) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
Fe1 C7 C8 C9 -58.2(3) . . . . ?
C6 C7 C8 Fe1 59.0(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
Fe1 C8 C9 C10 -59.4(3) . . . . ?
C7 C8 C9 Fe1 58.7(3) . . . . ?
C7 C6 C10 C11 -172.7(5) . . . . ?
Fe1 C6 C10 C11 -113.5(5) . . . . ?
C7 C6 C10 C9 0.1(5) . . . . ?
Fe1 C6 C10 C9 59.3(3) . . . . ?
C7 C6 C10 Fe1 -59.2(3) . . . . ?
C8 C9 C10 C6 0.4(5) . . . . ?
Fe1 C9 C10 C6 -59.9(3) . . . . ?
C8 C9 C10 C11 173.4(4) . . . . ?
Fe1 C9 C10 C11 113.0(5) . . . . ?
C8 C9 C10 Fe1 60.3(3) . . . . ?
C12 N1 C11 C10 175.9(4) . . . . ?
C6 C10 C11 N1 -14.4(8) . . . . ?
C9 C10 C11 N1 174.0(5) . . . . ?
Fe1 C10 C11 N1 -101.5(5) . . . . ?
C11 N1 C12 C13 -168.5(4) . . . . ?
C11 N1 C12 C16 10.4(8) . . . . ?
C11 N1 C12 Re1 104.0(5) . . . . ?
N1 C12 C13 C14 176.5(4) . . . . ?
C16 C12 C13 C14 -2.6(5) . . . . ?
Re1 C12 C13 C14 -63.7(3) . . . . ?
N1 C12 C13 Re1 -119.7(4) . . . . ?
C16 C12 C13 Re1 61.1(3) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
Re1 C13 C14 C15 -63.4(3) . . . . ?
C12 C13 C14 Re1 65.0(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
Re1 C14 C15 C16 -63.6(4) . . . . ?
C13 C14 C15 Re1 63.7(3) . . . . ?
C14 C15 C16 C12 -1.7(6) . . . . ?
Re1 C15 C16 C12 -65.2(3) . . . . ?
C14 C15 C16 Re1 63.5(4) . . . . ?
N1 C12 C16 C15 -176.3(5) . . . . ?
C13 C12 C16 C15 2.7(6) . . . . ?
Re1 C12 C16 C15 64.1(4) . . . . ?
N1 C12 C16 Re1 119.5(5) . . . . ?
C13 C12 C16 Re1 -61.4(3) . . . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.196



####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1576498'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Fe N O3 Re'
_chemical_formula_sum            'C19 H14 Fe N O3 Re'
_chemical_formula_weight         546.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'

_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                   7.7538(3)
_cell_length_b                   10.0032(3)
_cell_length_c                   11.4059(4)
_cell_angle_alpha                99.296(2)
_cell_angle_beta                 104.9040(10)
_cell_angle_gamma                98.3590(10)
_cell_volume                     827.32(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      30.57

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    8.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37637
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.518
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5064
_reflns_number_gt                4758
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0131P)²+0.4809P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5064
_refine_ls_number_parameters     226
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0317
_refine_ls_wR_factor_gt          0.0311
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.115
_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 0.48819(2) 0.43448(2) 0.27502(2) 0.00864(2) Uani 1 1 d . U . . .
Fe1 Fe 0.01786(3) 0.10336(3) -0.23514(3) 0.01013(5) Uani 1 1 d . . . . .
O1 O 0.6680(2) 0.72801(15) 0.42169(14) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.3300(2) 0.54350(16) 0.04147(14) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.14758(19) 0.45360(15) 0.36090(15) 0.0193(3) Uani 1 1 d . . . . .
N1 N 0.2975(2) 0.08357(16) 0.00317(15) 0.0124(3) Uani 1 1 d . . . . .
C1 C -0.0372(3) 0.2648(2) -0.1244(2) 0.0173(4) Uani 1 1 d . . . . .
H1 H 0.0181 0.2961 -0.0347 0.021 Uiso 1 1 calc R U . . .
C2 C 0.0316(3) 0.3119(2) -0.2178(2) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.1415 0.3816 -0.2040 0.021 Uiso 1 1 calc R U . . .
C3 C -0.0883(3) 0.2390(2) -0.3354(2) 0.0195(4) Uani 1 1 d . . . . .
H3 H -0.0752 0.2500 -0.4167 0.023 Uiso 1 1 calc R U . . .
C4 C -0.2300(3) 0.1479(2) -0.3138(2) 0.0202(4) Uani 1 1 d . . . . .
H4 H -0.3313 0.0847 -0.3777 0.024 Uiso 1 1 calc R U . . .
C5 C -0.1981(3) 0.1631(2) -0.1832(2) 0.0191(4) Uani 1 1 d . . . . .
H5 H -0.2736 0.1126 -0.1414 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2738(3) 0.0696(2) -0.22771(18) 0.0134(4) Uani 1 1 d . . . . .
H6 H 0.3795 0.1394 -0.2227 0.016 Uiso 1 1 calc R U . . .
C7 C 0.1464(3) -0.0117(2) -0.33841(19) 0.0155(4) Uani 1 1 d . . . . .
H7 H 0.1485 -0.0067 -0.4231 0.019 Uiso 1 1 calc R U . . .
C8 C 0.0131(3) -0.09980(19) -0.30506(19) 0.0156(4) Uani 1 1 d . . . . .
H8 H -0.0919 -0.1658 -0.3629 0.019 Uiso 1 1 calc R U . . .
C9 C 0.0570(3) -0.07333(19) -0.17296(18) 0.0136(4) Uani 1 1 d . . . . .
H9 H -0.0116 -0.1185 -0.1242 0.016 Uiso 1 1 calc R U . . .
C10 C 0.2193(2) 0.03099(19) -0.12444(17) 0.0111(3) Uani 1 1 d . . . . .
C11 C 0.4475(2) 0.17087(19) 0.03975(18) 0.0117(3) Uani 1 1 d . . . . .
H11 H 0.5028 0.1979 -0.0182 0.014 Uiso 1 1 calc R U . . .
C12 C 0.5335(2) 0.22889(18) 0.17183(17) 0.0106(3) Uani 1 1 d . . . . .
C13 C 0.4652(3) 0.20090(19) 0.27190(18) 0.0123(3) Uani 1 1 d . . . . .
H13 H 0.3540 0.1355 0.2648 0.015 Uiso 1 1 calc R U . . .
C14 C 0.5963(3) 0.2749(2) 0.38503(18) 0.0133(4) Uani 1 1 d . . . . .
H14 H 0.5910 0.2689 0.4690 0.016 Uiso 1 1 calc R U . . .
C15 C 0.7437(3) 0.3491(2) 0.35410(18) 0.0141(4) Uani 1 1 d . . . . .
H15 H 0.8571 0.4030 0.4135 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7061(3) 0.32170(19) 0.22299(18) 0.0123(3) Uani 1 1 d . . . . .
H16 H 0.7886 0.3531 0.1764 0.015 Uiso 1 1 calc R U . . .
C17 C 0.5972(3) 0.61907(19) 0.36506(18) 0.0131(3) Uani 1 1 d . U . . .
C18 C 0.3884(3) 0.50503(19) 0.13041(18) 0.0134(3) Uani 1 1 d . U . . .
C19 C 0.2744(2) 0.45006(19) 0.32702(18) 0.0115(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C17 1.9145(19) . ?
Re1 C19 1.9170(18) . ?
Re1 C18 1.9223(19) . ?
Re1 C15 2.3002(18) . ?
Re1 C14 2.3064(18) . ?
Re1 C16 2.3095(18) . ?
Re1 C13 2.3111(18) . ?
Re1 C12 2.3192(17) . ?
Fe1 C10 2.0415(18) . ?
Fe1 C3 2.042(2) . ?
Fe1 C9 2.0419(18) . ?
Fe1 C6 2.0437(19) . ?
Fe1 C4 2.047(2) . ?
Fe1 C2 2.0474(19) . ?
Fe1 C5 2.049(2) . ?
Fe1 C7 2.0501(19) . ?
Fe1 C1 2.0507(19) . ?
Fe1 C8 2.0510(19) . ?
O1 C17 1.150(2) . ?
O2 C18 1.150(2) . ?
O3 C19 1.148(2) . ?
N1 C11 1.276(2) . ?
N1 C10 1.403(2) . ?
C1 C5 1.422(3) . ?
C1 C2 1.423(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.428(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.423(3) . ?
C6 C10 1.439(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.427(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.427(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.432(3) . ?
C9 H9 0.9800 . ?
C11 C12 1.463(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(3) . ?
C12 C16 1.434(3) . ?
C13 C14 1.430(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.424(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.420(3) . ?
C15 H15 0.9800 . ?
C16 H16 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Re1 C19 89.56(8) . . ?
C17 Re1 C18 89.78(8) . . ?
C19 Re1 C18 90.15(8) . . ?
C17 Re1 C15 93.26(8) . . ?
C19 Re1 C15 132.73(7) . . ?
C18 Re1 C15 136.98(7) . . ?
C17 Re1 C14 111.00(8) . . ?
C19 Re1 C14 100.03(7) . . ?
C18 Re1 C14 156.73(8) . . ?
C15 Re1 C14 36.00(7) . . ?
C17 Re1 C16 110.29(7) . . ?
C19 Re1 C16 155.44(7) . . ?
C18 Re1 C16 103.79(7) . . ?
C15 Re1 C16 35.88(7) . . ?
C14 Re1 C16 60.03(7) . . ?
C17 Re1 C13 147.07(8) . . ?
C19 Re1 C13 95.33(7) . . ?
C18 Re1 C13 122.67(7) . . ?
C15 Re1 C13 60.03(7) . . ?
C14 Re1 C13 36.08(7) . . ?
C16 Re1 C13 60.13(7) . . ?
C17 Re1 C12 146.34(7) . . ?
C19 Re1 C12 123.18(7) . . ?
C18 Re1 C12 97.06(7) . . ?
C15 Re1 C12 59.81(7) . . ?
C14 Re1 C12 59.86(7) . . ?
C16 Re1 C12 36.09(6) . . ?
C13 Re1 C12 35.87(6) . . ?
C10 Fe1 C3 155.41(8) . . ?
C10 Fe1 C9 41.07(7) . . ?
C3 Fe1 C9 162.38(8) . . ?
C10 Fe1 C6 41.25(7) . . ?
C3 Fe1 C6 120.21(8) . . ?
C9 Fe1 C6 69.24(8) . . ?
C10 Fe1 C4 161.93(8) . . ?
C3 Fe1 C4 40.69(9) . . ?
C9 Fe1 C4 125.18(8) . . ?
C6 Fe1 C4 155.93(8) . . ?
C10 Fe1 C2 119.74(8) . . ?
C3 Fe1 C2 40.88(9) . . ?
C9 Fe1 C2 155.24(8) . . ?
C6 Fe1 C2 106.59(8) . . ?
C4 Fe1 C2 68.52(8) . . ?
C10 Fe1 C5 124.33(8) . . ?
C3 Fe1 C5 68.60(9) . . ?
C9 Fe1 C5 107.26(8) . . ?
C6 Fe1 C5 161.48(8) . . ?
C4 Fe1 C5 40.70(9) . . ?
C2 Fe1 C5 68.55(8) . . ?
C10 Fe1 C7 68.78(8) . . ?
C3 Fe1 C7 107.79(9) . . ?
C9 Fe1 C7 68.81(8) . . ?
C6 Fe1 C7 40.67(8) . . ?
C4 Fe1 C7 121.49(9) . . ?
C2 Fe1 C7 124.80(8) . . ?
C5 Fe1 C7 156.61(8) . . ?
C10 Fe1 C1 106.69(8) . . ?
C3 Fe1 C1 68.45(9) . . ?
C9 Fe1 C1 120.32(8) . . ?
C6 Fe1 C1 124.28(8) . . ?
C4 Fe1 C1 68.26(9) . . ?
C2 Fe1 C1 40.62(8) . . ?
C5 Fe1 C1 40.59(8) . . ?
C7 Fe1 C1 161.54(8) . . ?
C10 Fe1 C8 68.75(8) . . ?
C3 Fe1 C8 125.50(9) . . ?
C9 Fe1 C8 40.82(8) . . ?
C6 Fe1 C8 68.70(8) . . ?
C4 Fe1 C8 108.40(8) . . ?
C2 Fe1 C8 162.28(8) . . ?
C5 Fe1 C8 121.29(8) . . ?
C7 Fe1 C8 40.72(8) . . ?
C1 Fe1 C8 156.05(8) . . ?
C11 N1 C10 118.88(17) . . ?
C5 C1 C2 108.39(19) . . ?
C5 C1 Fe1 69.64(11) . . ?
C2 C1 Fe1 69.56(11) . . ?
C5 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 C3 107.70(18) . . ?
C1 C2 Fe1 69.81(11) . . ?
C3 C2 Fe1 69.35(11) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 107.96(19) . . ?
C4 C3 Fe1 69.83(11) . . ?
C2 C3 Fe1 69.77(11) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 108.22(19) . . ?
C3 C4 Fe1 69.48(11) . . ?
C5 C4 Fe1 69.75(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C1 C5 C4 107.73(18) . . ?
C1 C5 Fe1 69.76(11) . . ?
C4 C5 Fe1 69.55(11) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 107.74(17) . . ?
C7 C6 Fe1 69.91(11) . . ?
C10 C6 Fe1 69.29(10) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.37(17) . . ?
C6 C7 Fe1 69.42(11) . . ?
C8 C7 Fe1 69.67(11) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C7 C8 C9 108.21(17) . . ?
C7 C8 Fe1 69.61(11) . . ?
C9 C8 Fe1 69.25(10) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C8 C9 C10 107.80(17) . . ?
C8 C9 Fe1 69.93(11) . . ?
C10 C9 Fe1 69.45(10) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
N1 C10 C9 122.48(17) . . ?
N1 C10 C6 129.60(17) . . ?
C9 C10 C6 107.88(17) . . ?
N1 C10 Fe1 124.67(13) . . ?
C9 C10 Fe1 69.48(10) . . ?
C6 C10 Fe1 69.46(10) . . ?
N1 C11 C12 120.76(17) . . ?
N1 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C16 108.10(16) . . ?
C13 C12 C11 126.70(17) . . ?
C16 C12 C11 125.17(17) . . ?
C13 C12 Re1 71.76(10) . . ?
C16 C12 Re1 71.59(10) . . ?
C11 C12 Re1 123.79(12) . . ?
C12 C13 C14 107.83(16) . . ?
C12 C13 Re1 72.38(10) . . ?
C14 C13 Re1 71.78(10) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Re1 C13 H13 126.0 . . ?
C15 C14 C13 107.86(17) . . ?
C15 C14 Re1 71.76(11) . . ?
C13 C14 Re1 72.14(10) . . ?
C15 C14 H14 126.0 . . ?
C13 C14 H14 126.0 . . ?
Re1 C14 H14 126.0 . . ?
C16 C15 C14 108.60(17) . . ?
C16 C15 Re1 72.42(10) . . ?
C14 C15 Re1 72.24(10) . . ?
C16 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
Re1 C15 H15 125.6 . . ?
C15 C16 C12 107.61(16) . . ?
C15 C16 Re1 71.70(10) . . ?
C12 C16 Re1 72.32(10) . . ?
C15 C16 H16 126.1 . . ?
C12 C16 H16 126.1 . . ?
Re1 C16 H16 126.1 . . ?
O1 C17 Re1 177.39(18) . . ?
O2 C18 Re1 177.68(17) . . ?
O3 C19 Re1 176.47(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.2(2) . . . . ?
Fe1 C1 C2 C3 59.22(13) . . . . ?
C5 C1 C2 Fe1 -59.00(13) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
Fe1 C2 C3 C4 59.63(14) . . . . ?
C1 C2 C3 Fe1 -59.51(13) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
Fe1 C3 C4 C5 59.18(14) . . . . ?
C2 C3 C4 Fe1 -59.59(14) . . . . ?
C2 C1 C5 C4 -0.5(2) . . . . ?
Fe1 C1 C5 C4 -59.42(14) . . . . ?
C2 C1 C5 Fe1 58.95(14) . . . . ?
C3 C4 C5 C1 0.5(2) . . . . ?
Fe1 C4 C5 C1 59.55(13) . . . . ?
C3 C4 C5 Fe1 -59.01(14) . . . . ?
C10 C6 C7 C8 0.2(2) . . . . ?
Fe1 C6 C7 C8 -58.96(13) . . . . ?
C10 C6 C7 Fe1 59.19(12) . . . . ?
C6 C7 C8 C9 0.2(2) . . . . ?
Fe1 C7 C8 C9 -58.65(13) . . . . ?
C6 C7 C8 Fe1 58.81(13) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
Fe1 C8 C9 C10 -59.35(12) . . . . ?
C7 C8 C9 Fe1 58.87(13) . . . . ?
C11 N1 C10 C9 176.20(17) . . . . ?
C11 N1 C10 C6 -6.5(3) . . . . ?
C11 N1 C10 Fe1 -97.52(19) . . . . ?
C8 C9 C10 N1 178.46(16) . . . . ?
Fe1 C9 C10 N1 118.80(17) . . . . ?
C8 C9 C10 C6 0.6(2) . . . . ?
Fe1 C9 C10 C6 -59.04(12) . . . . ?
C8 C9 C10 Fe1 59.65(12) . . . . ?
C7 C6 C10 N1 -178.16(18) . . . . ?
Fe1 C6 C10 N1 -118.58(19) . . . . ?
C7 C6 C10 C9 -0.5(2) . . . . ?
Fe1 C6 C10 C9 59.06(12) . . . . ?
C7 C6 C10 Fe1 -59.57(13) . . . . ?
C10 N1 C11 C12 179.72(16) . . . . ?
N1 C11 C12 C13 -1.5(3) . . . . ?
N1 C11 C12 C16 176.51(17) . . . . ?
N1 C11 C12 Re1 -93.11(19) . . . . ?
C16 C12 C13 C14 -0.7(2) . . . . ?
C11 C12 C13 C14 177.55(17) . . . . ?
Re1 C12 C13 C14 -63.46(12) . . . . ?
C16 C12 C13 Re1 62.76(12) . . . . ?
C11 C12 C13 Re1 -118.99(18) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
Re1 C13 C14 C15 -63.30(13) . . . . ?
C12 C13 C14 Re1 63.85(12) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
Re1 C14 C15 C16 -63.74(13) . . . . ?
C13 C14 C15 Re1 63.55(13) . . . . ?
C14 C15 C16 C12 -0.2(2) . . . . ?
Re1 C15 C16 C12 -63.86(12) . . . . ?
C14 C15 C16 Re1 63.62(13) . . . . ?
C13 C12 C16 C15 0.6(2) . . . . ?
C11 C12 C16 C15 -177.71(17) . . . . ?
Re1 C12 C16 C15 63.45(13) . . . . ?
C13 C12 C16 Re1 -62.87(12) . . . . ?
C11 C12 C16 Re1 118.84(17) . . . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.118



