# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2112864'
loop_
_audit_author_name
_audit_author_address
'Jose Martinez-Lillo'
;University of Valencia
Spain
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-11-08 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         
'C17 H20 F N3 O3, C17 H19 F N3 O3, Cl6 Re, Cl, H2 O'
_chemical_formula_sum            'C34 H41 Cl7 F2 N6 O7 Re'
_chemical_formula_weight         1118.08

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
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/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                   15.3566(6)
_cell_length_b                   20.4313(8)
_cell_length_c                   13.4816(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.6720(10)
_cell_angle_gamma                90
_cell_volume                     3903.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2647
_cell_measurement_theta_min      5.5
_cell_measurement_theta_max      30.5

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             2220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.168
_exptl_absorpt_coefficient_mu    3.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   
'SADABS (version 2.03) was used for absorption correction. The ratio of minimum to maximum apparent transmission was 0.8265'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE_PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172647
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         30.508
_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             11879
_reflns_number_gt                11324
_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 APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  DIAMOND
_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)+(0.0169P)²+1.8456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11879
_refine_ls_number_parameters     520
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0368
_refine_ls_wR_factor_gt          0.0358
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.008
_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 0.75068(2) 0.12373(2) 0.50987(2) 0.00961(2) Uani 1 1 d . . . . .
Cl1 Cl 0.84614(2) 0.04091(2) 0.61913(2) 0.01525(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65433(2) 0.20522(2) 0.39838(2) 0.01656(5) Uani 1 1 d . . . . .
Cl3 Cl 0.84221(2) 0.13066(2) 0.40306(2) 0.01494(5) Uani 1 1 d . . . . .
Cl4 Cl 0.84796(2) 0.20226(2) 0.62971(2) 0.01603(5) Uani 1 1 d . . . . .
Cl5 Cl 0.65862(2) 0.12511(2) 0.61603(2) 0.01458(5) Uani 1 1 d . . . . .
Cl6 Cl 0.65617(2) 0.04287(2) 0.39447(2) 0.01471(5) Uani 1 1 d . . . . .
Cl7 Cl 0.82967(2) 0.02361(2) 0.11113(2) 0.01684(5) Uani 1 1 d . . . . .
F1 F 0.35110(5) 0.41482(3) 0.43724(6) 0.01952(14) Uani 1 1 d . . . . .
F2 F 0.16182(5) 0.08728(3) 0.09262(6) 0.01841(14) Uani 1 1 d . . . . .
N1 N 0.29232(6) 0.14898(4) 0.39994(7) 0.01058(16) Uani 1 1 d . . . . .
N2 N 0.50187(7) 0.33441(5) 0.54985(8) 0.01333(17) Uani 1 1 d . . . . .
N3 N 0.68195(7) 0.39330(5) 0.66213(8) 0.01603(18) Uani 1 1 d . . . . .
H3A H 0.696218 0.381975 0.731925 0.019 Uiso 1 1 calc R U . . .
H3B H 0.730398 0.417855 0.659327 0.019 Uiso 1 1 calc R U . . .
N4 N 0.21133(6) 0.35455(5) 0.11350(8) 0.01149(16) Uani 1 1 d . . . . .
N5 N 0.00572(6) 0.16333(5) -0.01873(8) 0.01280(17) Uani 1 1 d . . . . .
N6 N -0.17380(7) 0.10730(5) -0.14601(8) 0.01725(19) Uani 1 1 d . . . . .
H6A H -0.224090 0.082420 -0.149635 0.021 Uiso 1 1 calc R U . . .
H6B H -0.183986 0.121504 -0.213555 0.021 Uiso 1 1 calc R U . . .
O1 O -0.03845(6) 0.17490(4) 0.21449(8) 0.01988(17) Uani 1 1 d . . . . .
O2 O 0.02529(6) 0.07446(4) 0.24020(8) 0.02028(18) Uani 1 1 d D . . . .
H2 H -0.031306 0.063105 0.208492 0.024 Uiso 1 1 calc DR U . . .
O3 O 0.06782(6) 0.27492(4) 0.27884(7) 0.01451(15) Uani 1 1 d D . . . .
H3 H 0.017291 0.254052 0.248791 0.017 Uiso 1 1 calc DR U . . .
O4 O 0.48003(6) 0.43269(4) 0.28644(8) 0.02115(18) Uani 1 1 d . . . . .
O5 O 0.54423(6) 0.33410(4) 0.31005(8) 0.01959(17) Uani 1 1 d D . . . .
H5B H 0.526855 0.295425 0.291774 0.024 Uiso 1 1 calc DR U . . .
O6 O 0.44175(6) 0.23406(4) 0.23534(7) 0.01592(16) Uani 1 1 d . . . . .
O1W O 0.68114(6) 0.02886(5) 0.86675(8) 0.02286(18) Uani 1 1 d D . . . .
H1WA H 0.6999(12) 0.0204(9) 0.9378(8) 0.034 Uiso 1 1 d D U . . .
H1WB H 0.6201(7) 0.0419(9) 0.8475(14) 0.034 Uiso 1 1 d D U . . .
C1 C 0.20512(8) 0.12526(5) 0.34917(9) 0.01169(19) Uani 1 1 d . . . . .
H1 H 0.196871 0.079163 0.342265 0.014 Uiso 1 1 calc R U . . .
C2 C 0.12625(7) 0.16508(5) 0.30620(9) 0.01173(18) Uani 1 1 d . . . . .
C3 C 0.13886(7) 0.23344(5) 0.31694(8) 0.01093(18) Uani 1 1 d . . . . .
C4 C 0.23067(7) 0.25913(5) 0.37119(8) 0.01062(18) Uani 1 1 d . . . . .
C5 C 0.24718(8) 0.32739(5) 0.38216(9) 0.01230(19) Uani 1 1 d . . . . .
H5A H 0.196479 0.357311 0.351585 0.015 Uiso 1 1 calc R U . . .
C6 C 0.33622(8) 0.34968(5) 0.43684(9) 0.01286(19) Uani 1 1 d . . . . .
C7 C 0.41521(7) 0.30796(5) 0.49088(9) 0.01146(18) Uani 1 1 d . . . . .
C8 C 0.39933(7) 0.24047(5) 0.47496(9) 0.01129(18) Uani 1 1 d . . . . .
H8 H 0.450466 0.210831 0.505039 0.014 Uiso 1 1 calc R U . . .
C9 C 0.30866(7) 0.21631(5) 0.41503(8) 0.01017(18) Uani 1 1 d . . . . .
C10 C 0.03015(8) 0.13837(6) 0.24962(9) 0.01373(19) Uani 1 1 d . . . . .
C11 C 0.37092(7) 0.10254(5) 0.44100(9) 0.01218(18) Uani 1 1 d . . . . .
H11 H 0.394193 0.092177 0.519457 0.015 Uiso 1 1 calc R U . . .
C12 C 0.44371(8) 0.10325(6) 0.39221(10) 0.0149(2) Uani 1 1 d . . . . .
H12A H 0.510023 0.094298 0.440035 0.018 Uiso 1 1 calc R U . . .
H12B H 0.435592 0.135164 0.334055 0.018 Uiso 1 1 calc R U . . .
C13 C 0.37436(8) 0.04785(6) 0.36862(10) 0.0174(2) Uani 1 1 d . . . . .
H13A H 0.323647 0.045711 0.295947 0.021 Uiso 1 1 calc R U . . .
H13B H 0.398072 0.004848 0.401918 0.021 Uiso 1 1 calc R U . . .
C14 C 0.58589(8) 0.29264(5) 0.58919(10) 0.0151(2) Uani 1 1 d . . . . .
H14A H 0.577598 0.255264 0.539634 0.018 Uiso 1 1 calc R U . . .
H14B H 0.595079 0.275083 0.660985 0.018 Uiso 1 1 calc R U . . .
C15 C 0.67197(8) 0.33262(6) 0.59636(10) 0.0162(2) Uani 1 1 d . . . . .
H15A H 0.729418 0.305475 0.629004 0.019 Uiso 1 1 calc R U . . .
H15B H 0.666153 0.344916 0.523037 0.019 Uiso 1 1 calc R U . . .
C16 C 0.59369(8) 0.43302(6) 0.62269(9) 0.0148(2) Uani 1 1 d . . . . .
H16A H 0.581013 0.449252 0.549229 0.018 Uiso 1 1 calc R U . . .
H16B H 0.600829 0.471271 0.670286 0.018 Uiso 1 1 calc R U . . .
C17 C 0.51240(8) 0.39072(6) 0.62188(10) 0.0148(2) Uani 1 1 d . . . . .
H17A H 0.524730 0.375053 0.695567 0.018 Uiso 1 1 calc R U . . .
H17B H 0.453428 0.416692 0.596697 0.018 Uiso 1 1 calc R U . . .
C18 C 0.29849(8) 0.37924(5) 0.16589(9) 0.0126(2) Uani 1 1 d . . . . .
H18 H 0.305257 0.425455 0.171913 0.015 Uiso 1 1 calc R U . . .
C19 C 0.37827(7) 0.34141(5) 0.21118(9) 0.01197(18) Uani 1 1 d . . . . .
C20 C 0.37101(8) 0.27135(5) 0.20043(8) 0.01172(18) Uani 1 1 d . . . . .
C21 C 0.27635(7) 0.24552(5) 0.14597(8) 0.01107(18) Uani 1 1 d . . . . .
C22 C 0.26206(8) 0.17734(5) 0.13840(9) 0.01219(19) Uani 1 1 d . . . . .
H22 H 0.314219 0.148516 0.168526 0.015 Uiso 1 1 calc R U . . .
C23 C 0.17360(8) 0.15275(5) 0.08798(9) 0.01249(19) Uani 1 1 d . . . . .
C24 C 0.09295(8) 0.19246(5) 0.03431(9) 0.01139(18) Uani 1 1 d . . . . .
C25 C 0.10694(7) 0.26038(5) 0.04468(9) 0.01161(18) Uani 1 1 d . . . . .
H25 H 0.054796 0.289004 0.012810 0.014 Uiso 1 1 calc R U . . .
C26 C 0.19731(7) 0.28666(5) 0.10173(8) 0.01067(18) Uani 1 1 d . . . . .
C27 C 0.47042(8) 0.37382(5) 0.27126(10) 0.0149(2) Uani 1 1 d . . . . .
C28 C 0.13200(8) 0.39934(5) 0.06644(9) 0.01289(19) Uani 1 1 d . . . . .
H28 H 0.107151 0.403848 -0.013556 0.015 Uiso 1 1 calc R U . . .
C29 C 0.06014(8) 0.40460(6) 0.11608(10) 0.0169(2) Uani 1 1 d . . . . .
H29A H -0.006618 0.411007 0.067422 0.020 Uiso 1 1 calc R U . . .
H29B H 0.069793 0.377784 0.180630 0.020 Uiso 1 1 calc R U . . .
C30 C 0.12757(8) 0.45959(6) 0.12691(11) 0.0191(2) Uani 1 1 d . . . . .
H30A H 0.102333 0.499947 0.085026 0.023 Uiso 1 1 calc R U . . .
H30B H 0.178723 0.466733 0.198201 0.023 Uiso 1 1 calc R U . . .
C31 C -0.07787(8) 0.20535(5) -0.05864(10) 0.0149(2) Uani 1 1 d . . . . .
H31A H -0.083738 0.225389 -0.127791 0.018 Uiso 1 1 calc R U . . .
H31B H -0.071450 0.240992 -0.006522 0.018 Uiso 1 1 calc R U . . .
C32 C -0.16571(8) 0.16507(6) -0.07446(10) 0.0171(2) Uani 1 1 d . . . . .
H32A H -0.163017 0.149633 -0.003724 0.021 Uiso 1 1 calc R U . . .
H32B H -0.222378 0.193004 -0.106610 0.021 Uiso 1 1 calc R U . . .
C33 C -0.08634(8) 0.06664(6) -0.10486(9) 0.0147(2) Uani 1 1 d . . . . .
H33A H -0.091743 0.030113 -0.155149 0.018 Uiso 1 1 calc R U . . .
H33B H -0.077881 0.047848 -0.034039 0.018 Uiso 1 1 calc R U . . .
C34 C -0.00220(8) 0.10899(6) -0.09411(9) 0.01375(19) Uani 1 1 d . . . . .
H34A H 0.056100 0.082305 -0.067123 0.016 Uiso 1 1 calc R U . . .
H34B H -0.009963 0.126798 -0.165324 0.016 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 Cl2 2.3465(3) . ?
Re1 Cl6 2.3484(3) . ?
Re1 Cl1 2.3488(3) . ?
Re1 Cl4 2.3571(3) . ?
Re1 Cl5 2.3680(3) . ?
Re1 Cl3 2.3727(3) . ?
F1 C6 1.3499(13) . ?
F2 C23 1.3544(13) . ?
N1 C1 1.3380(14) . ?
N1 C9 1.3990(13) . ?
N1 C11 1.4658(13) . ?
N2 C7 1.3710(14) . ?
N2 C14 1.4653(14) . ?
N2 C17 1.4736(14) . ?
N3 C16 1.4910(15) . ?
N3 C15 1.4975(15) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C18 1.3476(14) . ?
N4 C26 1.4032(14) . ?
N4 C28 1.4589(14) . ?
N5 C24 1.3861(14) . ?
N5 C31 1.4635(14) . ?
N5 C34 1.4782(14) . ?
N6 C33 1.4924(15) . ?
N6 C32 1.4990(16) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
O1 C10 1.2274(14) . ?
O2 C10 1.3112(14) . ?
O2 H2 0.8400 . ?
O3 C3 1.3192(13) . ?
O3 H3 0.8400 . ?
O4 C27 1.2194(14) . ?
O5 C27 1.3265(14) . ?
O5 H5B 0.8400 . ?
O6 C20 1.2601(13) . ?
O1W H1WA 0.904(9) . ?
O1W H1WB 0.910(9) . ?
C1 C2 1.3870(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.4097(15) . ?
C2 C10 1.4798(15) . ?
C3 C4 1.4154(15) . ?
C4 C5 1.4149(15) . ?
C4 C9 1.4155(14) . ?
C5 C6 1.3578(15) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4309(15) . ?
C7 C8 1.4024(15) . ?
C8 C9 1.4028(14) . ?
C8 H8 0.9500 . ?
C11 C13 1.4977(16) . ?
C11 C12 1.4996(15) . ?
C11 H11 1.0000 . ?
C12 C13 1.5018(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5250(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5149(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.3764(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.4387(15) . ?
C19 C27 1.4877(16) . ?
C20 C21 1.4520(15) . ?
C21 C26 1.4061(14) . ?
C21 C22 1.4078(15) . ?
C22 C23 1.3593(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.4230(15) . ?
C24 C25 1.4030(15) . ?
C25 C26 1.4082(15) . ?
C25 H25 0.9500 . ?
C28 C30 1.4924(16) . ?
C28 C29 1.4988(16) . ?
C28 H28 1.0000 . ?
C29 C30 1.4964(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5234(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.5149(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Re1 Cl6 89.925(11) . . ?
Cl2 Re1 Cl1 179.053(10) . . ?
Cl6 Re1 Cl1 89.178(11) . . ?
Cl2 Re1 Cl4 91.869(11) . . ?
Cl6 Re1 Cl4 178.176(10) . . ?
Cl1 Re1 Cl4 89.030(10) . . ?
Cl2 Re1 Cl5 90.158(10) . . ?
Cl6 Re1 Cl5 92.765(10) . . ?
Cl1 Re1 Cl5 90.187(10) . . ?
Cl4 Re1 Cl5 86.900(10) . . ?
Cl2 Re1 Cl3 86.770(10) . . ?
Cl6 Re1 Cl3 89.965(10) . . ?
Cl1 Re1 Cl3 92.927(10) . . ?
Cl4 Re1 Cl3 90.466(10) . . ?
Cl5 Re1 Cl3 175.888(10) . . ?
C1 N1 C9 121.25(9) . . ?
C1 N1 C11 118.34(9) . . ?
C9 N1 C11 120.40(9) . . ?
C7 N2 C14 120.19(9) . . ?
C7 N2 C17 121.69(9) . . ?
C14 N2 C17 111.01(9) . . ?
C16 N3 C15 111.60(9) . . ?
C16 N3 H3A 109.3 . . ?
C15 N3 H3A 109.3 . . ?
C16 N3 H3B 109.3 . . ?
C15 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C18 N4 C26 120.49(9) . . ?
C18 N4 C28 119.16(9) . . ?
C26 N4 C28 120.33(9) . . ?
C24 N5 C31 118.30(9) . . ?
C24 N5 C34 118.96(9) . . ?
C31 N5 C34 111.09(9) . . ?
C33 N6 C32 111.08(9) . . ?
C33 N6 H6A 109.4 . . ?
C32 N6 H6A 109.4 . . ?
C33 N6 H6B 109.4 . . ?
C32 N6 H6B 109.4 . . ?
H6A N6 H6B 108.0 . . ?
C10 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
C27 O5 H5B 109.5 . . ?
H1WA O1W H1WB 103.3(14) . . ?
N1 C1 C2 122.80(10) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.36(10) . . ?
C1 C2 C10 122.39(10) . . ?
C3 C2 C10 119.25(10) . . ?
O3 C3 C2 122.42(10) . . ?
O3 C3 C4 118.19(10) . . ?
C2 C3 C4 119.38(9) . . ?
C5 C4 C3 121.48(10) . . ?
C5 C4 C9 118.48(10) . . ?
C3 C4 C9 120.03(10) . . ?
C6 C5 C4 119.33(10) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
F1 C6 C5 117.80(10) . . ?
F1 C6 C7 118.44(9) . . ?
C5 C6 C7 123.73(10) . . ?
N2 C7 C8 123.30(10) . . ?
N2 C7 C6 120.22(10) . . ?
C8 C7 C6 116.39(10) . . ?
C7 C8 C9 120.64(10) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
N1 C9 C8 120.82(9) . . ?
N1 C9 C4 118.14(9) . . ?
C8 C9 C4 121.01(10) . . ?
O1 C10 O2 124.05(11) . . ?
O1 C10 C2 120.77(10) . . ?
O2 C10 C2 115.18(10) . . ?
N1 C11 C13 117.88(9) . . ?
N1 C11 C12 118.20(9) . . ?
C13 C11 C12 60.14(8) . . ?
N1 C11 H11 116.3 . . ?
C13 C11 H11 116.3 . . ?
C12 C11 H11 116.3 . . ?
C11 C12 C13 59.87(7) . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12B 117.8 . . ?
C13 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C11 C13 C12 59.99(7) . . ?
C11 C13 H13A 117.8 . . ?
C12 C13 H13A 117.8 . . ?
C11 C13 H13B 117.8 . . ?
C12 C13 H13B 117.8 . . ?
H13A C13 H13B 114.9 . . ?
N2 C14 C15 109.38(9) . . ?
N2 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 C14 111.68(9) . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C17 108.98(9) . . ?
N3 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
N3 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C16 109.33(9) . . ?
N2 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N4 C18 C19 123.83(10) . . ?
N4 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 119.53(10) . . ?
C18 C19 C27 119.27(10) . . ?
C20 C19 C27 121.20(10) . . ?
O6 C20 C19 122.81(10) . . ?
O6 C20 C21 121.33(10) . . ?
C19 C20 C21 115.86(9) . . ?
C26 C21 C22 118.41(10) . . ?
C26 C21 C20 121.97(10) . . ?
C22 C21 C20 119.61(10) . . ?
C23 C22 C21 119.98(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
F2 C23 C22 117.86(10) . . ?
F2 C23 C24 118.75(9) . . ?
C22 C23 C24 123.35(10) . . ?
N5 C24 C25 123.81(10) . . ?
N5 C24 C23 119.75(10) . . ?
C25 C24 C23 116.32(10) . . ?
C24 C25 C26 120.82(10) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N4 C26 C21 118.24(9) . . ?
N4 C26 C25 120.97(9) . . ?
C21 C26 C25 120.77(10) . . ?
O4 C27 O5 120.49(11) . . ?
O4 C27 C19 123.96(11) . . ?
O5 C27 C19 115.55(10) . . ?
N4 C28 C30 119.09(10) . . ?
N4 C28 C29 119.07(9) . . ?
C30 C28 C29 60.03(8) . . ?
N4 C28 H28 115.7 . . ?
C30 C28 H28 115.7 . . ?
C29 C28 H28 115.7 . . ?
C30 C29 C28 59.77(8) . . ?
C30 C29 H29A 117.8 . . ?
C28 C29 H29A 117.8 . . ?
C30 C29 H29B 117.8 . . ?
C28 C29 H29B 117.8 . . ?
H29A C29 H29B 114.9 . . ?
C28 C30 C29 60.19(8) . . ?
C28 C30 H30A 117.8 . . ?
C29 C30 H30A 117.8 . . ?
C28 C30 H30B 117.8 . . ?
C29 C30 H30B 117.8 . . ?
H30A C30 H30B 114.9 . . ?
N5 C31 C32 109.78(9) . . ?
N5 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N5 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N6 C32 C31 111.39(9) . . ?
N6 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
N6 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N6 C33 C34 109.25(9) . . ?
N6 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
N6 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
N5 C34 C33 109.63(9) . . ?
N5 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
N5 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.069



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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 2112865'
loop_
_audit_author_name
_audit_author_address
'Jose Martinez-Lillo'
;University of Valencia
Spain
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-11-08 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         '2(C17 H19 F N3 O3), Br6 Re'
_chemical_formula_sum            'C34 H38 Br6 F2 N6 O6 Re'
_chemical_formula_weight         1330.36

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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           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                   16.8641(4)
_cell_length_b                   11.7042(3)
_cell_length_c                   20.4444(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4035.33(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    127
_cell_measurement_theta_min      8.38
_cell_measurement_theta_max      50.22

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_F_000             2540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    9.013
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   
'SADABS (version 2.03) was used for absorption correction. wR2(int) was 0.0575 before and 0.0512 after correction. The ratio of minimum to maximum apparent transmission was 0.8908'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 VENTURE_PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58079
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         26.578
_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             4223
_reflns_number_gt                3565
_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 APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  DIAMOND
_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+5.9731P] 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         4223
_refine_ls_number_parameters     250
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0355
_refine_ls_wR_factor_gt          0.0329
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_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 0.000000 0.000000 0.500000 0.01672(4) Uani 1 2 d S . P . .
Br1 Br 0.05579(2) 0.07739(2) 0.39436(2) 0.02535(7) Uani 1 1 d . . . . .
Br2 Br -0.06661(2) 0.18755(2) 0.52319(2) 0.02347(7) Uani 1 1 d . . . . .
Br3 Br 0.11977(2) 0.06639(2) 0.56125(2) 0.02611(7) Uani 1 1 d . . . . .
F1 F 0.22107(10) 0.57569(14) 0.78178(8) 0.0287(4) Uani 1 1 d . . . . .
N1 N 0.43002(13) 0.21998(18) 0.74560(11) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.33586(13) 0.53647(18) 0.87742(11) 0.0157(5) Uani 1 1 d . . . . .
N3 N 0.35511(13) 0.66630(19) 0.99495(12) 0.0208(5) Uani 1 1 d . . . . .
H3A H 0.366664 0.734776 1.013756 0.025 Uiso 1 1 calc R U . . .
H3B H 0.345115 0.615286 1.027509 0.025 Uiso 1 1 calc R U . . .
O1 O 0.40342(12) -0.00233(17) 0.58972(10) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.30636(11) 0.10179(17) 0.54889(10) 0.0243(5) Uani 1 1 d D . . . .
H2 H 0.280826 0.160751 0.559148 0.029 Uiso 1 1 calc DR U . . .
O3 O 0.25617(11) 0.27384(16) 0.60851(9) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.42200(16) 0.1522(2) 0.69400(14) 0.0178(6) Uani 1 1 d . . . . .
H1 H 0.458222 0.090562 0.689367 0.021 Uiso 1 1 calc R U . . .
C2 C 0.36494(15) 0.1653(2) 0.64704(13) 0.0159(6) Uani 1 1 d . . . . .
C3 C 0.30908(16) 0.2575(2) 0.65163(14) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.31592(16) 0.3279(2) 0.70915(14) 0.0169(6) Uani 1 1 d . . . . .
C5 C 0.26267(16) 0.4191(2) 0.72026(14) 0.0187(6) Uani 1 1 d . . . . .
H5 H 0.222113 0.435182 0.689365 0.022 Uiso 1 1 calc R U . . .
C6 C 0.26953(16) 0.4834(2) 0.77500(14) 0.0184(6) Uani 1 1 d . . . . .
C7 C 0.32707(15) 0.4631(2) 0.82422(13) 0.0155(6) Uani 1 1 d . . . . .
C8 C 0.37866(16) 0.3721(2) 0.81324(14) 0.0163(6) Uani 1 1 d . . . . .
H8 H 0.417062 0.353336 0.845502 0.020 Uiso 1 1 calc R U . . .
C9 C 0.37503(15) 0.3082(2) 0.75607(13) 0.0152(5) Uani 1 1 d . . . . .
C10 C 0.36082(15) 0.0819(2) 0.59310(14) 0.0174(6) Uani 1 1 d . . . . .
C11 C 0.49441(17) 0.2008(2) 0.79233(14) 0.0213(6) Uani 1 1 d . . . . .
H11 H 0.479514 0.162686 0.834356 0.026 Uiso 1 1 calc R U . . .
C12 C 0.55886(17) 0.2883(3) 0.79615(16) 0.0309(7) Uani 1 1 d . . . . .
H12A H 0.582124 0.304429 0.839636 0.037 Uiso 1 1 calc R U . . .
H12B H 0.555361 0.355084 0.766595 0.037 Uiso 1 1 calc R U . . .
C13 C 0.57533(18) 0.1739(3) 0.76605(16) 0.0334(8) Uani 1 1 d . . . . .
H13A H 0.608657 0.119668 0.791034 0.040 Uiso 1 1 calc R U . . .
H13B H 0.581888 0.170333 0.717979 0.040 Uiso 1 1 calc R U . . .
C14 C 0.40501(15) 0.5188(2) 0.91946(13) 0.0161(6) Uani 1 1 d . . . . .
H14A H 0.450977 0.495600 0.892408 0.019 Uiso 1 1 calc R U . . .
H14B H 0.393859 0.456553 0.950955 0.019 Uiso 1 1 calc R U . . .
C15 C 0.42472(16) 0.6266(2) 0.95611(14) 0.0193(6) Uani 1 1 d . . . . .
H15A H 0.470045 0.612337 0.985780 0.023 Uiso 1 1 calc R U . . .
H15B H 0.440457 0.686883 0.924720 0.023 Uiso 1 1 calc R U . . .
C16 C 0.28250(17) 0.6787(3) 0.95294(15) 0.0253(7) Uani 1 1 d . . . . .
H16A H 0.290535 0.741350 0.921064 0.030 Uiso 1 1 calc R U . . .
H16B H 0.236336 0.698447 0.980642 0.030 Uiso 1 1 calc R U . . .
C17 C 0.26636(15) 0.5684(2) 0.91690(14) 0.0193(6) Uani 1 1 d . . . . .
H17A H 0.254520 0.506921 0.948714 0.023 Uiso 1 1 calc R U . . .
H17B H 0.219620 0.577898 0.888110 0.023 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 Br3 2.5002(3) 5_556 ?
Re1 Br3 2.5003(3) . ?
Re1 Br2 2.5110(3) 5_556 ?
Re1 Br2 2.5110(3) . ?
Re1 Br1 2.5238(3) . ?
Re1 Br1 2.5239(3) 5_556 ?
F1 C6 1.361(3) . ?
N1 C1 1.327(3) . ?
N1 C9 1.404(3) . ?
N1 C11 1.464(3) . ?
N2 C7 1.393(3) . ?
N2 C14 1.463(3) . ?
N2 C17 1.471(3) . ?
N3 C15 1.491(3) . ?
N3 C16 1.503(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
O1 C10 1.222(3) . ?
O2 C10 1.309(3) . ?
O2 H2 0.8400 . ?
O3 C3 1.269(3) . ?
C1 C2 1.368(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.435(4) . ?
C2 C10 1.474(4) . ?
C3 C4 1.440(4) . ?
C4 C9 1.402(4) . ?
C4 C5 1.413(4) . ?
C5 C6 1.354(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C11 C12 1.495(4) . ?
C11 C13 1.500(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.499(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Re1 Br3 180.0 5_556 . ?
Br3 Re1 Br2 89.721(10) 5_556 5_556 ?
Br3 Re1 Br2 90.279(10) . 5_556 ?
Br3 Re1 Br2 90.278(10) 5_556 . ?
Br3 Re1 Br2 89.721(10) . . ?
Br2 Re1 Br2 180.000(11) 5_556 . ?
Br3 Re1 Br1 89.091(10) 5_556 . ?
Br3 Re1 Br1 90.909(10) . . ?
Br2 Re1 Br1 89.163(10) 5_556 . ?
Br2 Re1 Br1 90.837(10) . . ?
Br3 Re1 Br1 90.909(10) 5_556 5_556 ?
Br3 Re1 Br1 89.092(10) . 5_556 ?
Br2 Re1 Br1 90.838(9) 5_556 5_556 ?
Br2 Re1 Br1 89.162(9) . 5_556 ?
Br1 Re1 Br1 180.0 . 5_556 ?
C1 N1 C9 119.6(2) . . ?
C1 N1 C11 120.2(2) . . ?
C9 N1 C11 120.2(2) . . ?
C7 N2 C14 117.1(2) . . ?
C7 N2 C17 120.0(2) . . ?
C14 N2 C17 110.4(2) . . ?
C15 N3 C16 111.5(2) . . ?
C15 N3 H3A 109.3 . . ?
C16 N3 H3A 109.3 . . ?
C15 N3 H3B 109.3 . . ?
C16 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C10 O2 H2 109.5 . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 C10 118.9(2) . . ?
C3 C2 C10 121.0(2) . . ?
O3 C3 C2 122.0(3) . . ?
O3 C3 C4 122.5(3) . . ?
C2 C3 C4 115.5(2) . . ?
C9 C4 C5 117.8(3) . . ?
C9 C4 C3 121.4(2) . . ?
C5 C4 C3 120.8(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 F1 118.3(2) . . ?
C5 C6 C7 123.5(2) . . ?
F1 C6 C7 118.1(2) . . ?
N2 C7 C8 122.0(2) . . ?
N2 C7 C6 121.6(2) . . ?
C8 C7 C6 116.2(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 121.2(2) . . ?
C8 C9 N1 119.7(2) . . ?
C4 C9 N1 119.1(2) . . ?
O1 C10 O2 121.1(3) . . ?
O1 C10 C2 123.3(3) . . ?
O2 C10 C2 115.6(2) . . ?
N1 C11 C12 117.9(2) . . ?
N1 C11 C13 118.3(2) . . ?
C12 C11 C13 60.1(2) . . ?
N1 C11 H11 116.3 . . ?
C12 C11 H11 116.3 . . ?
C13 C11 H11 116.3 . . ?
C11 C12 C13 60.1(2) . . ?
C11 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12B 117.8 . . ?
C13 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C12 C13 C11 59.83(19) . . ?
C12 C13 H13A 117.8 . . ?
C11 C13 H13A 117.8 . . ?
C12 C13 H13B 117.8 . . ?
C11 C13 H13B 117.8 . . ?
H13A C13 H13B 114.9 . . ?
N2 C14 C15 110.5(2) . . ?
N2 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C14 110.6(2) . . ?
N3 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 C17 110.0(2) . . ?
N3 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C16 109.9(2) . . ?
N2 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.093



_exptl_crystal_preparation       'Magnetic properties'
