# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1836766'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N4 O5 Re'
_chemical_formula_weight         654.66

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'
Re Re -1.0185 7.2310 '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                   8.7123(2)
_cell_length_b                   11.2312(3)
_cell_length_c                   24.3530(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.308(2)
_cell_angle_gamma                90
_cell_volume                     2382.90(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34815
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         25.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4418
_reflns_number_gt                4054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0375P)²+6.9220P] 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         4418
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002

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 0.79983(3) 0.76105(2) 0.57244(2) 0.04043(11) Uani 1 1 d . . . . .
O4 O 0.4845(6) 0.4049(5) 0.6838(2) 0.0647(14) Uani 1 1 d . . . . .
H1 H 0.493488 0.456073 0.659956 0.097 Uiso 1 1 calc R U . . .
O5 O 0.3478(5) 0.6237(4) 0.58025(19) 0.0465(11) Uani 1 1 d . . . . .
O3 O 1.0110(6) 0.6495(5) 0.4875(2) 0.0709(15) Uani 1 1 d . . . . .
O1 O 0.9926(8) 0.9897(6) 0.5692(3) 0.095(2) Uani 1 1 d . . . . .
O2 O 1.0168(6) 0.6573(5) 0.6593(2) 0.0678(15) Uani 1 1 d . . . . .
N1 N 0.6302(5) 0.6234(4) 0.5750(2) 0.0357(11) Uani 1 1 d . . . . .
N2 N 0.6258(6) 0.5355(4) 0.6140(2) 0.0403(11) Uani 1 1 d . . . . .
N4 N 0.6267(5) 0.8265(4) 0.6310(2) 0.0376(11) Uani 1 1 d . . . . .
N3 N 0.6284(6) 0.8123(4) 0.5130(2) 0.0402(11) Uani 1 1 d . . . . .
C12 C 0.7453(7) 0.4692(5) 0.6194(2) 0.0412(14) Uani 1 1 d . . . . .
H1B H 0.830943 0.483252 0.597750 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7480(8) 0.3724(5) 0.6592(3) 0.0451(15) Uani 1 1 d . . . . .
C22 C 0.8847(9) 0.3033(5) 0.6677(3) 0.0474(16) Uani 1 1 d . . . . .
C21 C 1.0256(9) 0.3298(7) 0.6428(3) 0.0606(19) Uani 1 1 d . . . . .
H7 H 1.031991 0.394511 0.619108 0.073 Uiso 1 1 calc R U . . .
C20 C 1.1550(12) 0.2619(8) 0.6528(4) 0.081(3) Uani 1 1 d . . . . .
H2 H 1.247095 0.281135 0.635758 0.097 Uiso 1 1 calc R U . . .
C19 C 1.1479(13) 0.1651(8) 0.6881(4) 0.088(3) Uani 1 1 d . . . . .
H6 H 1.234997 0.119062 0.694401 0.105 Uiso 1 1 calc R U . . .
C18 C 1.0141(14) 0.1373(7) 0.7136(4) 0.084(3) Uani 1 1 d . . . . .
H3 H 1.010464 0.072078 0.737099 0.101 Uiso 1 1 calc R U . . .
C17 C 0.8819(11) 0.2054(6) 0.7050(3) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.7430(12) 0.1830(7) 0.7339(3) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.739821 0.120618 0.759000 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6181(12) 0.2486(7) 0.7262(4) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.529835 0.231512 0.745984 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6167(9) 0.3436(6) 0.6884(3) 0.0543(17) Uani 1 1 d . . . . .
C1 C 0.4843(6) 0.6907(5) 0.5755(3) 0.0382(13) Uani 1 1 d . . . . .
C7 C 0.4863(7) 0.7759(5) 0.6239(3) 0.0403(13) Uani 1 1 d . . . . .
C8 C 0.3655(8) 0.7985(6) 0.6583(3) 0.0479(15) Uani 1 1 d . . . . .
H8 H 0.270668 0.762535 0.652592 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3883(8) 0.8760(6) 0.7016(3) 0.0535(17) Uani 1 1 d . . . . .
H11 H 0.309027 0.891745 0.725936 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5270(8) 0.9291(6) 0.7084(3) 0.0494(16) Uani 1 1 d . . . . .
H10 H 0.542840 0.982616 0.737006 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6442(8) 0.9033(5) 0.6726(3) 0.0466(15) Uani 1 1 d . . . . .
H9 H 0.738677 0.940403 0.677486 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4871(7) 0.7663(5) 0.5235(3) 0.0403(14) Uani 1 1 d . . . . .
C3 C 0.3627(8) 0.7880(6) 0.4896(3) 0.0524(17) Uani 1 1 d . . . . .
H15 H 0.266165 0.758386 0.498355 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3841(9) 0.8545(7) 0.4425(3) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.302705 0.868051 0.418447 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5265(10) 0.9003(7) 0.4317(3) 0.0613(19) Uani 1 1 d . . . . .
H13 H 0.543150 0.945585 0.400328 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6426(9) 0.8785(6) 0.4674(3) 0.0541(17) Uani 1 1 d . . . . .
H14 H 0.738174 0.911471 0.459977 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3321(8) 0.5240(6) 0.5439(3) 0.0570(18) Uani 1 1 d . . . . .
H17 H 0.341835 0.550524 0.506619 0.085 Uiso 1 1 calc R U . . .
H18 H 0.233188 0.488071 0.548879 0.085 Uiso 1 1 calc R U . . .
H16 H 0.410842 0.466668 0.551906 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9326(7) 0.6907(6) 0.5194(3) 0.0485(16) Uani 1 1 d . . . . .
C24 C 0.9218(8) 0.9028(7) 0.5701(3) 0.0562(18) Uani 1 1 d . . . . .
C25 C 0.9356(7) 0.6978(6) 0.6274(3) 0.0447(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C24 1.915(7) . ?
Re1 C23 1.909(7) . ?
Re1 C25 1.918(7) . ?
Re1 N1 2.140(4) . ?
Re1 N3 2.153(5) . ?
Re1 N4 2.207(5) . ?
O4 C14 1.346(9) . ?
O5 C1 1.413(7) . ?
O5 C26 1.433(8) . ?
O3 C23 1.135(8) . ?
O1 C24 1.155(8) . ?
O2 C25 1.142(8) . ?
N1 N2 1.370(7) . ?
N1 C1 1.479(7) . ?
N2 C12 1.286(8) . ?
N4 C11 1.339(8) . ?
N4 C7 1.358(8) . ?
N3 C6 1.341(8) . ?
N3 C2 1.360(8) . ?
C12 C13 1.457(8) . ?
C13 C14 1.388(10) . ?
C13 C22 1.435(10) . ?
C22 C21 1.403(10) . ?
C22 C17 1.427(10) . ?
C21 C20 1.381(12) . ?
C20 C19 1.389(13) . ?
C19 C18 1.360(14) . ?
C18 C17 1.397(12) . ?
C17 C16 1.426(12) . ?
C16 C15 1.327(13) . ?
C15 C14 1.408(10) . ?
C1 C2 1.525(9) . ?
C1 C7 1.519(9) . ?
C7 C8 1.372(9) . ?
C8 C9 1.380(9) . ?
C9 C10 1.357(10) . ?
C10 C11 1.377(9) . ?
C2 C3 1.379(9) . ?
C3 C4 1.383(10) . ?
C4 C5 1.370(11) . ?
C5 C6 1.353(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Re1 C23 89.2(3) . . ?
C24 Re1 C25 89.3(3) . . ?
C23 Re1 C25 86.8(3) . . ?
C24 Re1 N1 170.0(3) . . ?
C23 Re1 N1 98.2(2) . . ?
C25 Re1 N1 97.8(2) . . ?
C24 Re1 N3 98.1(3) . . ?
C23 Re1 N3 94.4(2) . . ?
C25 Re1 N3 172.5(2) . . ?
N1 Re1 N3 74.70(18) . . ?
C24 Re1 N4 97.1(3) . . ?
C23 Re1 N4 173.3(2) . . ?
C25 Re1 N4 95.4(2) . . ?
N1 Re1 N4 75.34(17) . . ?
N3 Re1 N4 82.61(18) . . ?
C1 O5 C26 116.3(5) . . ?
N2 N1 C1 109.7(4) . . ?
N2 N1 Re1 124.3(4) . . ?
C1 N1 Re1 103.0(3) . . ?
C12 N2 N1 117.6(5) . . ?
C11 N4 C7 117.6(5) . . ?
C11 N4 Re1 128.9(4) . . ?
C7 N4 Re1 113.4(4) . . ?
C6 N3 C2 117.0(6) . . ?
C6 N3 Re1 129.6(5) . . ?
C2 N3 Re1 113.4(4) . . ?
N2 C12 C13 120.8(6) . . ?
C14 C13 C22 119.1(6) . . ?
C14 C13 C12 120.3(6) . . ?
C22 C13 C12 120.6(6) . . ?
C21 C22 C13 123.4(6) . . ?
C21 C22 C17 117.2(7) . . ?
C13 C22 C17 119.3(7) . . ?
C22 C21 C20 121.5(8) . . ?
C19 C20 C21 120.1(10) . . ?
C18 C19 C20 120.2(9) . . ?
C19 C18 C17 120.9(8) . . ?
C18 C17 C22 120.0(8) . . ?
C18 C17 C16 122.0(8) . . ?
C22 C17 C16 117.9(7) . . ?
C15 C16 C17 122.0(7) . . ?
C16 C15 C14 121.2(9) . . ?
O4 C14 C13 123.0(6) . . ?
O4 C14 C15 116.6(7) . . ?
C13 C14 C15 120.4(8) . . ?
O5 C1 N1 116.9(5) . . ?
O5 C1 C2 112.5(5) . . ?
N1 C1 C2 105.2(5) . . ?
O5 C1 C7 106.1(5) . . ?
N1 C1 C7 108.7(5) . . ?
C2 C1 C7 107.1(5) . . ?
C8 C7 N4 122.6(6) . . ?
C8 C7 C1 125.8(6) . . ?
N4 C7 C1 111.6(5) . . ?
C7 C8 C9 118.4(6) . . ?
C10 C9 C8 119.6(6) . . ?
C9 C10 C11 119.5(6) . . ?
N4 C11 C10 122.2(6) . . ?
C3 C2 N3 122.0(6) . . ?
C3 C2 C1 125.3(6) . . ?
N3 C2 C1 112.7(5) . . ?
C2 C3 C4 118.8(7) . . ?
C5 C4 C3 119.2(7) . . ?
C6 C5 C4 118.9(7) . . ?
C5 C6 N3 124.0(7) . . ?
O3 C23 Re1 179.4(7) . . ?
O1 C24 Re1 178.5(7) . . ?
O2 C25 Re1 178.2(6) . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1836768'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H15 N4 O4 Re'
_chemical_formula_weight         621.61

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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.5847(5)
_cell_length_b                   22.5847(5)
_cell_length_c                   17.1723(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8759.1(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             4800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.591
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73311
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.490
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5043
_reflns_number_gt                4116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1000P)²+0.5993P] 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         5043
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_restrained_S_all      0.789
_refine_ls_shift/su_max          0.003
_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
O1 O 0.64119(13) 0.37193(15) 0.65309(16) 0.0467(7) Uani 1 1 d . . . . .
Re1 Re 0.59932(2) 0.35552(2) 0.54463(2) 0.03592(9) Uani 1 1 d . . . . .
C14 C 0.69476(19) 0.3550(2) 0.6680(2) 0.0407(9) Uani 1 1 d . . . . .
C15 C 0.7082(2) 0.3408(2) 0.7475(2) 0.0501(11) Uani 1 1 d . . . . .
H4 H 0.678356 0.342939 0.784721 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7628(2) 0.3246(2) 0.7694(3) 0.0527(12) Uani 1 1 d . . . . .
H5 H 0.769506 0.315776 0.821539 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8104(2) 0.3203(2) 0.7170(3) 0.0458(10) Uani 1 1 d . . . . .
C18 C 0.8675(2) 0.3058(2) 0.7421(3) 0.0569(13) Uani 1 1 d . . . . .
H7 H 0.874508 0.297835 0.794403 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9134(2) 0.3033(3) 0.6893(4) 0.0689(16) Uani 1 1 d . . . . .
H8 H 0.951684 0.295560 0.706246 0.083 Uiso 1 1 calc R U . . .
C20 C 0.9022(2) 0.3125(2) 0.6103(4) 0.0628(14) Uani 1 1 d . . . . .
H9 H 0.933238 0.309681 0.574880 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8470(2) 0.3254(2) 0.5838(3) 0.0476(10) Uani 1 1 d . . . . .
H10 H 0.840417 0.329687 0.530683 0.057 Uiso 1 1 calc R U . . .
C22 C 0.79913(18) 0.33235(17) 0.6370(3) 0.0377(9) Uani 1 1 d . . . . .
C13 C 0.74092(17) 0.35147(18) 0.6119(2) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.73397(18) 0.37660(18) 0.5373(2) 0.0340(8) Uani 1 1 d . . . . .
H1 H 0.767864 0.385374 0.508832 0.041 Uiso 1 1 calc R U . . .
N2 N 0.68262(14) 0.38822(15) 0.50612(18) 0.0333(7) Uani 1 1 d . . . . .
N1 N 0.68674(15) 0.41968(15) 0.4359(2) 0.0371(7) Uani 1 1 d . . . . .
C1 C 0.64734(18) 0.46068(18) 0.4266(2) 0.0354(8) Uani 1 1 d . . . . .
C7 C 0.60717(18) 0.48592(19) 0.4871(2) 0.0376(9) Uani 1 1 d . . . . .
C8 C 0.5987(2) 0.5465(2) 0.4881(3) 0.0473(11) Uani 1 1 d . . . . .
H19 H 0.616142 0.569788 0.449802 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5651(2) 0.5727(2) 0.5446(3) 0.0516(12) Uani 1 1 d . . . . .
H20 H 0.560392 0.613554 0.545997 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5384(2) 0.5370(3) 0.5993(3) 0.0585(14) Uani 1 1 d . . . . .
H21 H 0.514188 0.553163 0.637582 0.070 Uiso 1 1 calc R U . . .
C11 C 0.54837(19) 0.4769(2) 0.5961(3) 0.0474(11) Uani 1 1 d . . . . .
H22 H 0.530289 0.452914 0.633126 0.057 Uiso 1 1 calc R U . . .
N4 N 0.58308(15) 0.45127(16) 0.54196(18) 0.0373(8) Uani 1 1 d . . . . .
C2 C 0.6473(2) 0.48842(18) 0.3487(3) 0.0427(10) Uani 1 1 d . . . . .
C3 C 0.5951(2) 0.5055(2) 0.3208(3) 0.0457(11) Uani 1 1 d . . . . .
H17 H 0.560499 0.501399 0.349743 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5945(3) 0.5286(3) 0.2506(4) 0.0777(19) Uani 1 1 d . . . . .
H16 H 0.557985 0.539380 0.229988 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6426(3) 0.5377(3) 0.2061(3) 0.0729(19) Uani 1 1 d . . . . .
H15 H 0.639072 0.555365 0.157386 0.088 Uiso 1 1 calc R U . . .
C6 C 0.6970(3) 0.5206(2) 0.2334(3) 0.0612(14) Uani 1 1 d . . . . .
H14 H 0.730944 0.525718 0.203480 0.073 Uiso 1 1 calc R U . . .
N3 N 0.6998(2) 0.4956(2) 0.3061(3) 0.0656(12) Uani 1 1 d . . . . .
C23 C 0.56550(18) 0.3447(2) 0.4449(3) 0.0400(9) Uani 1 1 d . . . . .
O4 O 0.54534(15) 0.33831(17) 0.38300(19) 0.0577(9) Uani 1 1 d . . . . .
C24 C 0.5252(2) 0.3336(2) 0.5907(3) 0.0518(11) Uani 1 1 d . . . . .
O2 O 0.48173(18) 0.3215(2) 0.6202(3) 0.0896(14) Uani 1 1 d . . . . .
C25 C 0.6229(2) 0.2742(2) 0.5450(3) 0.0466(11) Uani 1 1 d . . . . .
O3 O 0.6380(2) 0.22577(18) 0.5429(2) 0.0696(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C14 1.294(5) . ?
O1 Re1 2.121(3) . ?
Re1 C23 1.892(4) . ?
Re1 C25 1.913(5) . ?
Re1 C24 1.916(5) . ?
Re1 N2 2.126(3) . ?
Re1 N4 2.194(4) . ?
C14 C13 1.421(6) . ?
C14 C15 1.435(6) . ?
C15 C16 1.341(7) . ?
C16 C17 1.405(7) . ?
C17 C18 1.397(6) . ?
C17 C22 1.425(6) . ?
C18 C19 1.378(8) . ?
C19 C20 1.395(8) . ?
C20 C21 1.358(7) . ?
C21 C22 1.423(6) . ?
C22 C13 1.449(5) . ?
C13 C12 1.410(6) . ?
C12 N2 1.304(5) . ?
N2 N1 1.403(4) . ?
N1 C1 1.294(5) . ?
C1 C2 1.477(6) . ?
C1 C7 1.492(6) . ?
C7 N4 1.340(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.365(6) . ?
C9 C10 1.377(8) . ?
C10 C11 1.376(7) . ?
C11 N4 1.347(5) . ?
C2 C3 1.332(6) . ?
C2 N3 1.403(7) . ?
C3 C4 1.314(7) . ?
C4 C5 1.345(9) . ?
C5 C6 1.369(9) . ?
C6 N3 1.371(7) . ?
C23 O4 1.165(5) . ?
C24 O2 1.138(6) . ?
C25 O3 1.146(6) . ?

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
C14 O1 Re1 122.6(3) . . ?
C23 Re1 C25 89.47(19) . . ?
C23 Re1 C24 89.3(2) . . ?
C25 Re1 C24 89.6(2) . . ?
C23 Re1 O1 176.14(16) . . ?
C25 Re1 O1 92.34(16) . . ?
C24 Re1 O1 94.13(17) . . ?
C23 Re1 N2 96.93(15) . . ?
C25 Re1 N2 95.06(17) . . ?
C24 Re1 N2 172.24(18) . . ?
O1 Re1 N2 79.52(12) . . ?
C23 Re1 N4 92.38(16) . . ?
C25 Re1 N4 173.39(17) . . ?
C24 Re1 N4 96.75(18) . . ?
O1 Re1 N4 85.45(12) . . ?
N2 Re1 N4 78.41(13) . . ?
O1 C14 C13 124.7(4) . . ?
O1 C14 C15 116.9(4) . . ?
C13 C14 C15 118.5(4) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C17 123.0(4) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 C22 120.5(5) . . ?
C16 C17 C22 117.8(4) . . ?
C19 C18 C17 120.0(5) . . ?
C18 C19 C20 119.9(5) . . ?
C21 C20 C19 121.5(5) . . ?
C20 C21 C22 120.5(5) . . ?
C21 C22 C17 117.5(4) . . ?
C21 C22 C13 122.1(4) . . ?
C17 C22 C13 120.4(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 C22 119.4(4) . . ?
C14 C13 C22 118.8(4) . . ?
N2 C12 C13 123.6(4) . . ?
C12 N2 N1 113.3(3) . . ?
C12 N2 Re1 126.1(3) . . ?
N1 N2 Re1 120.1(2) . . ?
C1 N1 N2 115.0(3) . . ?
N1 C1 C2 114.5(4) . . ?
N1 C1 C7 127.3(4) . . ?
C2 C1 C7 117.9(4) . . ?
N4 C7 C8 120.9(4) . . ?
N4 C7 C1 120.9(4) . . ?
C8 C7 C1 118.1(4) . . ?
C9 C8 C7 121.0(5) . . ?
C8 C9 C10 118.3(5) . . ?
C11 C10 C9 118.6(5) . . ?
N4 C11 C10 123.1(5) . . ?
C7 N4 C11 118.1(4) . . ?
C7 N4 Re1 121.5(3) . . ?
C11 N4 Re1 120.5(3) . . ?
C3 C2 N3 121.9(4) . . ?
C3 C2 C1 116.7(4) . . ?
N3 C2 C1 121.5(4) . . ?
C4 C3 C2 117.0(5) . . ?
C3 C4 C5 125.1(6) . . ?
C4 C5 C6 119.1(5) . . ?
C5 C6 N3 118.0(6) . . ?
C6 N3 C2 118.9(5) . . ?
O4 C23 Re1 179.1(4) . . ?
O2 C24 Re1 177.8(5) . . ?
O3 C25 Re1 177.6(4) . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1836767'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H16 Cl N4 O4 Re'
_chemical_formula_weight         658.07

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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.198(8)
_cell_length_b                   9.814(2)
_cell_length_c                   17.652(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.801(12)
_cell_angle_gamma                90
_cell_volume                     4781(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.235
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36940
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5474
_reflns_number_gt                3937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5474
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1544(2) 0.8913(6) 0.0218(4) 0.0458(13) Uani 1 1 d . . . . .
Re1 Re 0.19115(2) 0.77782(3) 0.20058(2) 0.04487(12) Uani 1 1 d . . . . .
Cl1 Cl 0.19436(7) 0.5573(2) 0.13729(13) 0.0786(5) Uani 1 1 d . . . . .
N2 N 0.08670(16) 0.8451(6) 0.0332(3) 0.0473(12) Uani 1 1 d . . . . .
C12 C 0.0665(2) 0.7522(6) 0.0579(4) 0.0455(15) Uani 1 1 d . . . . .
H12 H 0.085744 0.689745 0.099495 0.055 Uiso 1 1 calc R U . . .
O4 O 0.00234(17) 0.9199(6) -0.0810(3) 0.0725(14) Uani 1 1 d . . . . .
H4 H 0.031992 0.921852 -0.053663 0.109 Uiso 1 1 calc R U . . .
N3 N 0.23251(16) 0.8530(5) 0.1380(3) 0.0483(12) Uani 1 1 d . . . . .
N4 N 0.1019(2) 0.8584(7) -0.1276(3) 0.0698(17) Uani 1 1 d . . . . .
N1 N 0.13784(16) 0.8395(5) 0.0707(3) 0.0432(11) Uani 1 1 d . . . . .
C2 C 0.2072(2) 0.8926(7) 0.0562(4) 0.0515(15) Uani 1 1 d . . . . .
C7 C 0.1221(2) 0.9473(7) -0.0645(4) 0.0512(15) Uani 1 1 d . . . . .
C11 C 0.0731(3) 0.9075(10) -0.2046(4) 0.081(2) Uani 1 1 d . . . . .
H11 H 0.059814 0.846951 -0.250338 0.097 Uiso 1 1 calc R U . . .
C10 C 0.0619(3) 1.0436(10) -0.2207(5) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.040232 1.072654 -0.275509 0.094 Uiso 1 1 calc R U . . .
C9 C 0.0827(3) 1.1355(9) -0.1557(5) 0.079(2) Uani 1 1 d . . . . .
H9 H 0.076011 1.228126 -0.164938 0.095 Uiso 1 1 calc R U . . .
C8 C 0.1143(3) 1.0853(8) -0.0752(4) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.129840 1.144325 -0.029043 0.082 Uiso 1 1 calc R U . . .
C13 C 0.0146(2) 0.7446(7) 0.0218(4) 0.0469(14) Uani 1 1 d . . . . .
C14 C -0.0148(2) 0.8271(9) -0.0475(4) 0.0601(17) Uani 1 1 d . . . . .
C15 C -0.0659(3) 0.8119(11) -0.0854(6) 0.082(3) Uani 1 1 d . . . . .
H15 H -0.085473 0.869367 -0.130161 0.098 Uiso 1 1 calc R U . . .
C16 C -0.0868(3) 0.7186(9) -0.0590(6) 0.075(3) Uani 1 1 d . . . . .
H16 H -0.120331 0.709739 -0.087128 0.090 Uiso 1 1 calc R U . . .
C17 C -0.0588(2) 0.6323(9) 0.0112(4) 0.065(2) Uani 1 1 d . . . . .
C22 C -0.0068(2) 0.6450(8) 0.0533(4) 0.0540(16) Uani 1 1 d . . . . .
C21 C 0.0190(3) 0.5575(8) 0.1215(5) 0.0669(19) Uani 1 1 d . . . . .
H21 H 0.052690 0.562531 0.149494 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0031(4) 0.4648(10) 0.1489(6) 0.089(3) Uani 1 1 d . . . . .
H20 H 0.015522 0.408303 0.194932 0.107 Uiso 1 1 calc R U . . .
C19 C -0.0538(3) 0.4534(10) 0.1085(6) 0.089(3) Uani 1 1 d . . . . .
H19 H -0.068876 0.390575 0.127788 0.107 Uiso 1 1 calc R U . . .
C18 C -0.0806(3) 0.5355(11) 0.0407(6) 0.086(3) Uani 1 1 d . . . . .
H18 H -0.114198 0.527295 0.013237 0.103 Uiso 1 1 calc R U . . .
C3 C 0.2293(3) 0.9315(8) 0.0082(5) 0.0660(19) Uani 1 1 d . . . . .
H3 H 0.210947 0.959595 -0.048237 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2799(3) 0.9283(9) 0.0458(6) 0.079(2) Uani 1 1 d . . . . .
H4A H 0.295809 0.954930 0.014975 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3048(3) 0.8865(9) 0.1264(5) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.338404 0.881803 0.151908 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2810(2) 0.8500(8) 0.1725(5) 0.0659(19) Uani 1 1 d . . . . .
H6 H 0.299135 0.822409 0.229169 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1526(2) 0.6999(7) 0.2487(4) 0.0574(17) Uani 1 1 d . . . . .
O2 O 0.1311(2) 0.6505(7) 0.2788(4) 0.0854(17) Uani 1 1 d . . . . .
C24 C 0.2460(3) 0.7374(7) 0.3086(5) 0.0585(18) Uani 1 1 d . . . . .
O1 O 0.2782(2) 0.7105(6) 0.3719(4) 0.0855(18) Uani 1 1 d . . . . .
C23 C 0.1835(2) 0.9660(11) 0.2403(4) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.1788(2) 1.0453(7) 0.2654(5) 0.0891(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.299(7) . ?
C1 C2 1.467(8) . ?
C1 C7 1.485(8) . ?
Re1 C24 1.918(7) . ?
Re1 C25 1.925(8) . ?
Re1 C23 2.028(9) . ?
Re1 N3 2.181(5) . ?
Re1 N1 2.198(5) . ?
Re1 Cl1 2.459(2) . ?
N2 C12 1.294(7) . ?
N2 N1 1.414(6) . ?
C12 C13 1.438(7) . ?
O4 C14 1.327(9) . ?
N3 C6 1.343(7) . ?
N3 C2 1.340(8) . ?
N4 C7 1.321(8) . ?
N4 C11 1.321(9) . ?
C2 C3 1.371(9) . ?
C7 C8 1.374(10) . ?
C11 C10 1.377(13) . ?
C10 C9 1.362(12) . ?
C9 C8 1.389(10) . ?
C13 C14 1.396(10) . ?
C13 C22 1.435(9) . ?
C14 C15 1.420(9) . ?
C15 C16 1.326(13) . ?
C16 C17 1.417(12) . ?
C17 C18 1.402(11) . ?
C17 C22 1.440(9) . ?
C22 C21 1.391(9) . ?
C21 C20 1.361(10) . ?
C20 C19 1.404(13) . ?
C19 C18 1.359(13) . ?
C3 C4 1.398(10) . ?
C4 C5 1.329(11) . ?
C5 C6 1.379(10) . ?
C25 O2 1.138(8) . ?
C24 O1 1.132(8) . ?
C23 O3 0.940(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 116.5(5) . . ?
N1 C1 C7 122.5(5) . . ?
C2 C1 C7 121.0(5) . . ?
C24 Re1 C25 86.0(3) . . ?
C24 Re1 C23 92.2(3) . . ?
C25 Re1 C23 90.6(3) . . ?
C24 Re1 N3 96.3(3) . . ?
C25 Re1 N3 175.3(2) . . ?
C23 Re1 N3 93.4(3) . . ?
C24 Re1 N1 169.8(3) . . ?
C25 Re1 N1 104.2(2) . . ?
C23 Re1 N1 87.5(3) . . ?
N3 Re1 N1 73.59(18) . . ?
C24 Re1 Cl1 93.6(2) . . ?
C25 Re1 Cl1 91.0(2) . . ?
C23 Re1 Cl1 174.0(2) . . ?
N3 Re1 Cl1 84.77(14) . . ?
N1 Re1 Cl1 86.54(14) . . ?
C12 N2 N1 115.8(5) . . ?
N2 C12 C13 120.8(6) . . ?
C6 N3 C2 117.9(6) . . ?
C6 N3 Re1 124.8(5) . . ?
C2 N3 Re1 117.0(4) . . ?
C7 N4 C11 117.0(7) . . ?
C1 N1 N2 112.6(5) . . ?
C1 N1 Re1 117.3(4) . . ?
N2 N1 Re1 129.7(3) . . ?
N3 C2 C3 122.3(6) . . ?
N3 C2 C1 115.3(5) . . ?
C3 C2 C1 122.5(6) . . ?
N4 C7 C8 123.5(6) . . ?
N4 C7 C1 116.7(6) . . ?
C8 C7 C1 119.8(6) . . ?
N4 C11 C10 123.5(7) . . ?
C9 C10 C11 119.6(7) . . ?
C10 C9 C8 117.4(8) . . ?
C7 C8 C9 119.0(7) . . ?
C14 C13 C22 119.9(6) . . ?
C14 C13 C12 120.2(6) . . ?
C22 C13 C12 119.7(6) . . ?
O4 C14 C13 123.4(6) . . ?
O4 C14 C15 117.4(7) . . ?
C13 C14 C15 119.2(8) . . ?
C16 C15 C14 122.3(8) . . ?
C15 C16 C17 121.1(7) . . ?
C16 C17 C18 121.5(7) . . ?
C16 C17 C22 119.0(7) . . ?
C18 C17 C22 119.5(8) . . ?
C21 C22 C17 116.9(6) . . ?
C21 C22 C13 124.7(6) . . ?
C17 C22 C13 118.5(6) . . ?
C20 C21 C22 122.3(7) . . ?
C21 C20 C19 120.8(9) . . ?
C18 C19 C20 119.0(8) . . ?
C19 C18 C17 121.5(8) . . ?
C2 C3 C4 118.7(7) . . ?
C5 C4 C3 118.8(7) . . ?
C4 C5 C6 120.4(7) . . ?
N3 C6 C5 121.9(7) . . ?
O2 C25 Re1 177.4(6) . . ?
O1 C24 Re1 178.4(7) . . ?
O3 C23 Re1 170.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C12 C13 -177.7(5) . . . . ?
C2 C1 N1 N2 178.8(5) . . . . ?
C7 C1 N1 N2 -1.1(8) . . . . ?
C2 C1 N1 Re1 5.0(7) . . . . ?
C7 C1 N1 Re1 -174.9(5) . . . . ?
C12 N2 N1 C1 152.9(6) . . . . ?
C12 N2 N1 Re1 -34.2(8) . . . . ?
C6 N3 C2 C3 -1.2(10) . . . . ?
Re1 N3 C2 C3 -174.8(5) . . . . ?
C6 N3 C2 C1 178.9(6) . . . . ?
Re1 N3 C2 C1 5.3(7) . . . . ?
N1 C1 C2 N3 -6.8(8) . . . . ?
C7 C1 C2 N3 173.0(6) . . . . ?
N1 C1 C2 C3 173.3(6) . . . . ?
C7 C1 C2 C3 -6.9(10) . . . . ?
C11 N4 C7 C8 0.9(11) . . . . ?
C11 N4 C7 C1 -180.0(6) . . . . ?
N1 C1 C7 N4 -80.6(8) . . . . ?
C2 C1 C7 N4 99.5(7) . . . . ?
N1 C1 C7 C8 98.5(8) . . . . ?
C2 C1 C7 C8 -81.3(9) . . . . ?
C7 N4 C11 C10 -3.2(12) . . . . ?
N4 C11 C10 C9 3.1(14) . . . . ?
C11 C10 C9 C8 -0.7(13) . . . . ?
N4 C7 C8 C9 1.3(12) . . . . ?
C1 C7 C8 C9 -177.8(6) . . . . ?
C10 C9 C8 C7 -1.3(12) . . . . ?
N2 C12 C13 C14 7.5(10) . . . . ?
N2 C12 C13 C22 -176.9(6) . . . . ?
C22 C13 C14 O4 -178.9(7) . . . . ?
C12 C13 C14 O4 -3.3(11) . . . . ?
C22 C13 C14 C15 0.6(11) . . . . ?
C12 C13 C14 C15 176.2(7) . . . . ?
O4 C14 C15 C16 177.3(9) . . . . ?
C13 C14 C15 C16 -2.3(13) . . . . ?
C14 C15 C16 C17 2.6(14) . . . . ?
C15 C16 C17 C18 178.5(9) . . . . ?
C15 C16 C17 C22 -1.2(12) . . . . ?
C16 C17 C22 C21 -179.6(7) . . . . ?
C18 C17 C22 C21 0.6(10) . . . . ?
C16 C17 C22 C13 -0.4(10) . . . . ?
C18 C17 C22 C13 179.8(7) . . . . ?
C14 C13 C22 C21 179.8(7) . . . . ?
C12 C13 C22 C21 4.2(10) . . . . ?
C14 C13 C22 C17 0.7(10) . . . . ?
C12 C13 C22 C17 -175.0(6) . . . . ?
C17 C22 C21 C20 -0.8(11) . . . . ?
C13 C22 C21 C20 180.0(8) . . . . ?
C22 C21 C20 C19 0.2(14) . . . . ?
C21 C20 C19 C18 0.7(14) . . . . ?
C20 C19 C18 C17 -0.9(13) . . . . ?
C16 C17 C18 C19 -179.5(8) . . . . ?
C22 C17 C18 C19 0.2(12) . . . . ?
N3 C2 C3 C4 0.8(11) . . . . ?
C1 C2 C3 C4 -179.3(7) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C3 C4 C5 C6 -1.4(13) . . . . ?
C2 N3 C6 C5 0.3(10) . . . . ?
Re1 N3 C6 C5 173.3(6) . . . . ?
C4 C5 C6 N3 1.1(12) . . . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.119

