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

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

data_1_new
_database_code_depnum_ccdc_archive 'CCDC 2013747'
loop_
_audit_author_name
_audit_author_address
'Reza Kia'
;Chemistry Department, Sharif University of Technology, Tehran, Iran
Iran
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2020-09-22 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         'C37 H22 N4 O7 Re2, 0.5 C6 H14'
_chemical_formula_sum            'C40 H29 N4 O7 Re2'
_chemical_formula_weight         1050.07

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'

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

_cell_length_a                   20.7375(11)
_cell_length_b                   13.4812(7)
_cell_length_c                   25.4131(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7104.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7035
_cell_measurement_theta_min      2.7401
_cell_measurement_theta_max      30.7480

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             4024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.867
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Agilent Dual source SuperNova, Atlas'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            119706
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         30.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10886
_reflns_number_gt                9049
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'OLEX-2 (Dolmanov, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick)'
_computing_publication_material  'SHELXTL (Sheldrick)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+9.8298P] 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         10886
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_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 0.67249(2) 0.42274(2) 0.47124(2) 0.01072(3) Uani 1 1 d . . . . .
N3 N 0.90201(9) 0.51968(14) 0.49809(7) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.69543(9) 0.40180(14) 0.55509(7) 0.0119(4) Uani 1 1 d . . . . .
O3 O 0.52527(8) 0.39783(14) 0.46857(7) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.57983(12) 0.40625(17) 0.47259(9) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.77693(9) 0.45275(14) 0.47492(7) 0.0120(4) Uani 1 1 d . . . . .
C7 C 0.79811(11) 0.46183(16) 0.52535(9) 0.0115(4) Uani 1 1 d . . . . .
C8 C 0.75612(11) 0.43436(16) 0.56725(9) 0.0118(4) Uani 1 1 d . . . . .
C5 C 0.88226(11) 0.50845(16) 0.44896(9) 0.0127(4) Uani 1 1 d . . . . .
C31 C 0.53998(12) 0.39618(18) 0.60001(9) 0.0170(5) Uani 1 1 d . . . . .
H31 H 0.547623 0.458333 0.616486 0.020 Uiso 1 1 calc R U . . .
N4 N 0.73971(10) 0.40969(15) 0.65956(8) 0.0162(4) Uani 1 1 d . . . . .
C6 C 0.86064(11) 0.49499(16) 0.53717(8) 0.0124(4) Uani 1 1 d . . . . .
C29 C 0.46587(11) 0.27212(19) 0.56855(10) 0.0191(5) Uani 1 1 d . . . . .
H29 H 0.422878 0.249988 0.563184 0.023 Uiso 1 1 calc R U . . .
C27 C 0.58017(11) 0.24540(17) 0.56073(9) 0.0147(4) Uani 1 1 d . . . . .
H27 H 0.615408 0.205424 0.549728 0.018 Uiso 1 1 calc R U . . .
C28 C 0.51738(11) 0.21234(19) 0.55332(9) 0.0180(5) Uani 1 1 d . . . . .
H28 H 0.509607 0.149237 0.537942 0.022 Uiso 1 1 calc R U . . .
C26 C 0.59154(10) 0.33696(16) 0.58423(9) 0.0119(4) Uani 1 1 d . . . . .
C14 C 0.79892(11) 0.45761(18) 0.38107(9) 0.0141(4) Uani 1 1 d . . . . .
C4 C 0.81879(10) 0.47262(17) 0.43646(9) 0.0131(4) Uani 1 1 d . . . . .
C30 C 0.47707(12) 0.3635(2) 0.59143(9) 0.0194(5) Uani 1 1 d . . . . .
H30 H 0.441728 0.404188 0.601373 0.023 Uiso 1 1 calc R U . . .
C25 C 0.95819(12) 0.63217(19) 0.41215(10) 0.0195(5) Uani 1 1 d . . . . .
H25 H 0.951560 0.671095 0.442839 0.023 Uiso 1 1 calc R U . . .
C2 C 0.65746(11) 0.45023(18) 0.39848(10) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.92795(11) 0.54009(18) 0.40736(9) 0.0146(4) Uani 1 1 d . . . . .
C15 C 0.78999(11) 0.36158(18) 0.36228(10) 0.0172(5) Uani 1 1 d . . . . .
H15 H 0.793768 0.306705 0.385530 0.021 Uiso 1 1 calc R U . . .
C11 C 0.88120(11) 0.50172(17) 0.59030(9) 0.0155(4) Uani 1 1 d . . . . .
H11 H 0.923486 0.524527 0.598072 0.019 Uiso 1 1 calc R U . . .
C10 C 0.84101(11) 0.47590(18) 0.63003(9) 0.0167(5) Uani 1 1 d . . . . .
H10 H 0.855206 0.481614 0.665442 0.020 Uiso 1 1 calc R U . . .
C9 C 0.77758(11) 0.44020(17) 0.61926(9) 0.0137(4) Uani 1 1 d . . . . .
C33 C 0.62454(12) 0.23365(19) 0.69205(10) 0.0193(5) Uani 1 1 d . . . . .
H33 H 0.634613 0.191579 0.663204 0.023 Uiso 1 1 calc R U . . .
C21 C 0.94086(12) 0.4816(2) 0.36340(10) 0.0206(5) Uani 1 1 d . . . . .
H21 H 0.921980 0.417683 0.360336 0.025 Uiso 1 1 calc R U . . .
C19 C 0.79340(11) 0.53801(19) 0.34657(9) 0.0180(5) Uani 1 1 d . . . . .
H19 H 0.799995 0.603702 0.358988 0.022 Uiso 1 1 calc R U . . .
C32 C 0.64369(11) 0.33271(18) 0.69162(9) 0.0151(4) Uani 1 1 d . . . . .
C24 C 0.99786(13) 0.6671(2) 0.37233(12) 0.0281(6) Uani 1 1 d . . . . .
H24 H 1.017710 0.730284 0.375594 0.034 Uiso 1 1 calc R U . . .
C37 C 0.62872(13) 0.3933(2) 0.73406(10) 0.0226(5) Uani 1 1 d . . . . .
H37 H 0.642973 0.460267 0.734598 0.027 Uiso 1 1 calc R U . . .
C36 C 0.59298(13) 0.3560(2) 0.77560(10) 0.0257(6) Uani 1 1 d . . . . .
H36 H 0.581181 0.398410 0.803875 0.031 Uiso 1 1 calc R U . . .
C18 C 0.77822(12) 0.5213(2) 0.29402(10) 0.0221(5) Uani 1 1 d . . . . .
H18 H 0.773766 0.575837 0.270605 0.027 Uiso 1 1 calc R U . . .
C35 C 0.57435(12) 0.2577(2) 0.77625(10) 0.0236(5) Uani 1 1 d . . . . .
H35 H 0.550397 0.232113 0.805081 0.028 Uiso 1 1 calc R U . . .
C17 C 0.76960(13) 0.4259(2) 0.27577(10) 0.0252(6) Uani 1 1 d . . . . .
H17 H 0.759487 0.415040 0.239773 0.030 Uiso 1 1 calc R U . . .
C22 C 0.98136(12) 0.5169(2) 0.32404(10) 0.0272(6) Uani 1 1 d . . . . .
H22 H 0.990358 0.476495 0.294291 0.033 Uiso 1 1 calc R U . . .
C34 C 0.59075(12) 0.1970(2) 0.73479(10) 0.0228(5) Uani 1 1 d . . . . .
H34 H 0.578705 0.128991 0.735526 0.027 Uiso 1 1 calc R U . . .
C16 C 0.77556(12) 0.3460(2) 0.30950(10) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.769795 0.280420 0.296615 0.028 Uiso 1 1 calc R U . . .
Re2 Re 0.67081(2) 0.66186(2) 0.54823(2) 0.01708(6) Uani 0.937(2) 1 d . . P A 1
O4 O 0.66879(8) 0.57506(12) 0.49638(7) 0.0168(3) Uani 1 1 d . . . . .
O5 O 0.74915(9) 0.68525(14) 0.56622(8) 0.0287(4) Uani 1 1 d . . . . .
O6 O 0.63613(11) 0.77028(15) 0.52789(10) 0.0418(6) Uani 1 1 d . . . . .
O7 O 0.62991(12) 0.61629(18) 0.60136(9) 0.0448(6) Uani 1 1 d . . . . .
C23 C 1.00867(13) 0.6101(2) 0.32778(11) 0.0313(7) Uani 1 1 d . . . . .
H23 H 1.034680 0.635064 0.299991 0.038 Uiso 1 1 calc R U . . .
C12 C 0.65832(11) 0.37102(16) 0.59481(9) 0.0125(4) Uani 1 1 d . . . . .
C13 C 0.68249(11) 0.37273(17) 0.64716(9) 0.0147(4) Uani 1 1 d . . . . .
O2 O 0.64362(9) 0.46350(14) 0.35499(7) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.69037(9) 0.20452(13) 0.44430(7) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.68252(11) 0.28703(18) 0.45415(9) 0.0149(4) Uani 1 1 d . . . . .
Re2A Re 0.67527(14) 0.6831(4) 0.5264(4) 0.0276(15) Uani 0.063(2) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.892(2) . ?
Re1 C2 1.911(3) . ?
Re1 C3 1.935(2) . ?
Re1 O4 2.1520(16) . ?
Re1 N2 2.2016(19) . ?
Re1 N1 2.2053(19) . ?
N3 C5 1.323(3) . ?
N3 C6 1.354(3) . ?
N2 C12 1.336(3) . ?
N2 C8 1.368(3) . ?
O3 C3 1.142(3) . ?
N1 C4 1.334(3) . ?
N1 C7 1.360(3) . ?
C7 C6 1.404(3) . ?
C7 C8 1.424(3) . ?
C8 C9 1.397(3) . ?
C5 C4 1.438(3) . ?
C5 C20 1.483(3) . ?
C31 C26 1.393(3) . ?
C31 C30 1.394(3) . ?
C31 H31 0.9500 . ?
N4 C13 1.325(3) . ?
N4 C9 1.355(3) . ?
C6 C11 1.419(3) . ?
C29 C30 1.381(4) . ?
C29 C28 1.393(3) . ?
C29 H29 0.9500 . ?
C27 C28 1.389(3) . ?
C27 C26 1.391(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C26 C12 1.483(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.399(3) . ?
C14 C4 1.480(3) . ?
C30 H30 0.9500 . ?
C25 C24 1.386(4) . ?
C25 C20 1.396(3) . ?
C25 H25 0.9500 . ?
C2 O2 1.156(3) . ?
C20 C21 1.393(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C11 C10 1.355(3) . ?
C11 H11 0.9500 . ?
C10 C9 1.427(3) . ?
C10 H10 0.9500 . ?
C33 C34 1.384(3) . ?
C33 C32 1.393(3) . ?
C33 H33 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C19 C18 1.391(3) . ?
C19 H19 0.9500 . ?
C32 C37 1.388(3) . ?
C32 C13 1.488(3) . ?
C24 C23 1.386(4) . ?
C24 H24 0.9500 . ?
C37 C36 1.384(4) . ?
C37 H37 0.9500 . ?
C36 C35 1.381(4) . ?
C36 H36 0.9500 . ?
C18 C17 1.379(4) . ?
C18 H18 0.9500 . ?
C35 C34 1.377(4) . ?
C35 H35 0.9500 . ?
C17 C16 1.382(4) . ?
C17 H17 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C34 H34 0.9500 . ?
C16 H16 0.9500 . ?
Re2 O7 1.709(2) . ?
Re2 O6 1.709(2) . ?
Re2 O5 1.7170(19) . ?
Re2 O4 1.7628(17) . ?
O4 Re2A 1.649(3) . ?
O5 Re2A 1.837(5) . ?
O6 Re2A 1.429(4) . ?
O7 Re2A 2.308(11) . ?
C23 H23 0.9500 . ?
C12 C13 1.422(3) . ?
O1 C1 1.152(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C2 89.05(10) . . ?
C1 Re1 C3 90.13(10) . . ?
C2 Re1 C3 82.97(10) . . ?
C1 Re1 O4 174.20(8) . . ?
C2 Re1 O4 95.53(8) . . ?
C3 Re1 O4 93.95(8) . . ?
C1 Re1 N2 94.27(8) . . ?
C2 Re1 N2 175.16(9) . . ?
C3 Re1 N2 100.53(8) . . ?
O4 Re1 N2 80.95(7) . . ?
C1 Re1 N1 94.54(8) . . ?
C2 Re1 N1 99.53(8) . . ?
C3 Re1 N1 174.73(8) . . ?
O4 Re1 N1 81.22(7) . . ?
N2 Re1 N1 76.71(7) . . ?
C5 N3 C6 117.91(19) . . ?
C12 N2 C8 117.33(19) . . ?
C12 N2 Re1 130.31(15) . . ?
C8 N2 Re1 112.10(14) . . ?
O3 C3 Re1 173.8(2) . . ?
C4 N1 C7 117.51(19) . . ?
C4 N1 Re1 130.14(15) . . ?
C7 N1 Re1 111.94(14) . . ?
N1 C7 C6 121.9(2) . . ?
N1 C7 C8 118.9(2) . . ?
C6 C7 C8 119.2(2) . . ?
N2 C8 C9 121.7(2) . . ?
N2 C8 C7 118.5(2) . . ?
C9 C8 C7 119.9(2) . . ?
N3 C5 C4 122.0(2) . . ?
N3 C5 C20 116.3(2) . . ?
C4 C5 C20 121.6(2) . . ?
C26 C31 C30 119.5(2) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C13 N4 C9 117.0(2) . . ?
N3 C6 C7 120.4(2) . . ?
N3 C6 C11 119.5(2) . . ?
C7 C6 C11 120.1(2) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C27 C26 C31 120.1(2) . . ?
C27 C26 C12 120.7(2) . . ?
C31 C26 C12 119.1(2) . . ?
C15 C14 C19 119.6(2) . . ?
C15 C14 C4 119.4(2) . . ?
C19 C14 C4 120.9(2) . . ?
N1 C4 C5 120.1(2) . . ?
N1 C4 C14 119.2(2) . . ?
C5 C4 C14 120.7(2) . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
O2 C2 Re1 174.6(2) . . ?
C21 C20 C25 119.1(2) . . ?
C21 C20 C5 122.1(2) . . ?
C25 C20 C5 118.7(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C11 C6 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N4 C9 C8 120.9(2) . . ?
N4 C9 C10 119.5(2) . . ?
C8 C9 C10 119.6(2) . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C18 C19 C14 119.7(2) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C37 C32 C33 119.6(2) . . ?
C37 C32 C13 119.8(2) . . ?
C33 C32 C13 120.5(2) . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C35 C36 C37 120.5(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C34 C35 C36 119.5(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O7 Re2 O6 109.73(13) . . ?
O7 Re2 O5 108.98(11) . . ?
O6 Re2 O5 108.76(10) . . ?
O7 Re2 O4 109.90(9) . . ?
O6 Re2 O4 109.36(10) . . ?
O5 Re2 O4 110.08(9) . . ?
Re2A O4 Re1 167.7(3) . . ?
Re2 O4 Re1 148.70(10) . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N2 C12 C13 119.9(2) . . ?
N2 C12 C26 119.8(2) . . ?
C13 C12 C26 120.2(2) . . ?
N4 C13 C12 123.0(2) . . ?
N4 C13 C32 116.1(2) . . ?
C12 C13 C32 120.9(2) . . ?
O1 C1 Re1 178.1(2) . . ?
O6 Re2A O4 133.8(3) . . ?
O6 Re2A O5 116.48(18) . . ?
O4 Re2A O5 109.7(3) . . ?
O6 Re2A O7 93.9(4) . . ?
O4 Re2A O7 90.2(4) . . ?
O5 Re2A O7 83.8(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
C4 N1 C7 C6 2.8(3) . . . . ?
Re1 N1 C7 C6 -170.66(17) . . . . ?
C4 N1 C7 C8 -175.6(2) . . . . ?
Re1 N1 C7 C8 11.0(3) . . . . ?
C12 N2 C8 C9 -3.2(3) . . . . ?
Re1 N2 C8 C9 171.51(17) . . . . ?
C12 N2 C8 C7 176.2(2) . . . . ?
Re1 N2 C8 C7 -9.1(2) . . . . ?
N1 C7 C8 N2 -1.4(3) . . . . ?
C6 C7 C8 N2 -179.7(2) . . . . ?
N1 C7 C8 C9 178.0(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C6 N3 C5 C4 0.9(3) . . . . ?
C6 N3 C5 C20 177.6(2) . . . . ?
C5 N3 C6 C7 -2.1(3) . . . . ?
C5 N3 C6 C11 177.1(2) . . . . ?
N1 C7 C6 N3 0.4(3) . . . . ?
C8 C7 C6 N3 178.7(2) . . . . ?
N1 C7 C6 C11 -178.9(2) . . . . ?
C8 C7 C6 C11 -0.6(3) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C30 C29 C28 C27 -0.7(4) . . . . ?
C28 C27 C26 C31 -0.5(3) . . . . ?
C28 C27 C26 C12 176.9(2) . . . . ?
C30 C31 C26 C27 -0.8(3) . . . . ?
C30 C31 C26 C12 -178.3(2) . . . . ?
C7 N1 C4 C5 -4.0(3) . . . . ?
Re1 N1 C4 C5 168.02(16) . . . . ?
C7 N1 C4 C14 176.2(2) . . . . ?
Re1 N1 C4 C14 -11.8(3) . . . . ?
N3 C5 C4 N1 2.3(3) . . . . ?
C20 C5 C4 N1 -174.3(2) . . . . ?
N3 C5 C4 C14 -177.9(2) . . . . ?
C20 C5 C4 C14 5.5(3) . . . . ?
C15 C14 C4 N1 -69.9(3) . . . . ?
C19 C14 C4 N1 114.5(3) . . . . ?
C15 C14 C4 C5 110.3(3) . . . . ?
C19 C14 C4 C5 -65.3(3) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C26 C31 C30 C29 1.4(4) . . . . ?
C24 C25 C20 C21 3.4(4) . . . . ?
C24 C25 C20 C5 -175.7(2) . . . . ?
N3 C5 C20 C21 133.9(2) . . . . ?
C4 C5 C20 C21 -49.3(3) . . . . ?
N3 C5 C20 C25 -47.0(3) . . . . ?
C4 C5 C20 C25 129.7(2) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
C4 C14 C15 C16 -175.7(2) . . . . ?
N3 C6 C11 C10 -178.9(2) . . . . ?
C7 C6 C11 C10 0.3(3) . . . . ?
C6 C11 C10 C9 0.8(4) . . . . ?
C13 N4 C9 C8 1.3(3) . . . . ?
C13 N4 C9 C10 -176.8(2) . . . . ?
N2 C8 C9 N4 2.8(3) . . . . ?
C7 C8 C9 N4 -176.6(2) . . . . ?
N2 C8 C9 C10 -179.2(2) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C11 C10 C9 N4 176.3(2) . . . . ?
C11 C10 C9 C8 -1.7(4) . . . . ?
C25 C20 C21 C22 -2.6(4) . . . . ?
C5 C20 C21 C22 176.5(2) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
C4 C14 C19 C18 176.4(2) . . . . ?
C34 C33 C32 C37 0.1(4) . . . . ?
C34 C33 C32 C13 177.4(2) . . . . ?
C20 C25 C24 C23 -1.0(4) . . . . ?
C33 C32 C37 C36 -2.3(4) . . . . ?
C13 C32 C37 C36 -179.6(2) . . . . ?
C32 C37 C36 C35 2.7(4) . . . . ?
C14 C19 C18 C17 -1.0(4) . . . . ?
C37 C36 C35 C34 -1.0(4) . . . . ?
C19 C18 C17 C16 0.4(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C36 C35 C34 C33 -1.3(4) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C18 C17 C16 C15 0.4(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
O7 Re2 O4 Re1 -38.6(2) . . . . ?
O6 Re2 O4 Re1 -159.14(18) . . . . ?
O5 Re2 O4 Re1 81.42(19) . . . . ?
C21 C22 C23 C24 3.0(4) . . . . ?
C25 C24 C23 C22 -2.1(4) . . . . ?
C8 N2 C12 C13 -0.2(3) . . . . ?
Re1 N2 C12 C13 -173.76(16) . . . . ?
C8 N2 C12 C26 178.66(19) . . . . ?
Re1 N2 C12 C26 5.1(3) . . . . ?
C27 C26 C12 N2 74.1(3) . . . . ?
C31 C26 C12 N2 -108.4(3) . . . . ?
C27 C26 C12 C13 -107.1(3) . . . . ?
C31 C26 C12 C13 70.4(3) . . . . ?
C9 N4 C13 C12 -4.8(3) . . . . ?
C9 N4 C13 C32 175.6(2) . . . . ?
N2 C12 C13 N4 4.4(4) . . . . ?
C26 C12 C13 N4 -174.5(2) . . . . ?
N2 C12 C13 C32 -176.0(2) . . . . ?
C26 C12 C13 C32 5.2(3) . . . . ?
C37 C32 C13 N4 57.0(3) . . . . ?
C33 C32 C13 N4 -120.3(3) . . . . ?
C37 C32 C13 C12 -122.7(3) . . . . ?
C33 C32 C13 C12 60.0(3) . . . . ?
Re1 O4 Re2A O6 -152.5(6) . . . . ?
Re1 O4 Re2A O5 26.6(18) . . . . ?
Re1 O4 Re2A O7 -56.9(13) . . . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2013748'
loop_
_audit_author_name
_audit_author_address
'Reza Kia'
;Chemistry Department, Sharif University of Technology, Tehran, Iran
Iran
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-22 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         'C14 H6 N2 O8 Re2'
_chemical_formula_sum            'C14 H6 N2 O8 Re2'
_chemical_formula_weight         702.61

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

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

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

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

_cell_length_a                   14.1536(2)
_cell_length_b                   14.5187(3)
_cell_length_c                   15.7597(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3238.49(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    373
_cell_measurement_theta_min      4.3450
_cell_measurement_theta_max      37.8760

_exptl_crystal_description       needle
_exptl_crystal_colour            light-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    29.258
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Agilent Dual source SuperNova, Atlas'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            17195
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.189
_diffrn_reflns_theta_max         73.097
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3230
_reflns_number_gt                3059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'OLEX-2 (Dolmanov, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick)'
_computing_publication_material  'SHELXTL (Sheldrick)'
_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)+(0.0385P)²+19.2457P] 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         3230
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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
C1 C 0.5752(5) 0.5587(5) 0.4399(5) 0.0289(14) Uani 1 1 d . . . . .
C2 C 0.6517(5) 0.5588(6) 0.2900(5) 0.0362(17) Uani 1 1 d . . . . .
C3 C 0.4749(5) 0.4856(5) 0.3127(4) 0.0316(15) Uani 1 1 d . . . . .
C4 C 0.6612(6) 0.7926(6) 0.3640(6) 0.0430(19) Uani 1 1 d . . . . .
H4 H 0.717302 0.761252 0.353632 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6643(7) 0.8859(7) 0.3838(6) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.722757 0.914831 0.387943 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5835(8) 0.9369(6) 0.3977(6) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.586571 0.999713 0.409090 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4985(6) 0.8917(5) 0.3940(5) 0.0359(16) Uani 1 1 d . . . . .
C8 C 0.5023(6) 0.7986(5) 0.3760(4) 0.0295(14) Uani 1 1 d . . . . .
C9 C 0.4095(5) 0.7586(5) 0.3805(4) 0.0283(14) Uani 1 1 d . . . . .
C10 C 0.3409(5) 0.8244(5) 0.3980(4) 0.0316(15) Uani 1 1 d . . . . .
C11 C 0.2500(6) 0.7954(6) 0.4060(5) 0.0418(19) Uani 1 1 d . . . . .
H11 H 0.200993 0.836569 0.416338 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2335(5) 0.7013(6) 0.3980(5) 0.0398(17) Uani 1 1 d . . . . .
H12 H 0.172227 0.678927 0.403237 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3070(5) 0.6402(6) 0.3824(5) 0.0344(15) Uani 1 1 d . . . . .
H13 H 0.293506 0.577642 0.378515 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3953(7) 0.9154(5) 0.4052(5) 0.0381(17) Uani 1 1 d . . . . .
N1 N 0.5792(4) 0.7471(4) 0.3595(4) 0.0301(12) Uani 1 1 d . . . . .
N2 N 0.3981(4) 0.6685(4) 0.3724(3) 0.0271(12) Uani 1 1 d . . . . .
O1 O 0.6062(4) 0.5318(4) 0.5017(3) 0.0388(12) Uani 1 1 d . . . . .
O2 O 0.7209(5) 0.5304(5) 0.2662(4) 0.0554(18) Uani 1 1 d . . . . .
O3 O 0.4344(4) 0.4177(4) 0.3039(4) 0.0418(13) Uani 1 1 d . . . . .
O4 O 0.3617(6) 0.9906(4) 0.4183(5) 0.0598(19) Uani 1 1 d . . . . .
O5 O 0.4942(4) 0.6649(4) 0.2120(4) 0.0397(12) Uani 1 1 d . . . . .
O6 O 0.5128(4) 0.7637(4) 0.0587(4) 0.0424(13) Uani 1 1 d . . . . .
O7 O 0.3527(5) 0.6581(4) 0.0893(4) 0.0474(14) Uani 1 1 d . . . . .
O8 O 0.3789(4) 0.8198(4) 0.1800(4) 0.0454(14) Uani 1 1 d . . . . .
Re1 Re 0.53355(2) 0.60361(2) 0.33257(2) 0.02459(11) Uani 1 1 d . . . . .
Re2 Re 0.43580(2) 0.72714(2) 0.13550(2) 0.02616(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
C1 O1 1.136(9) . ?
C1 Re1 1.907(8) . ?
C2 O2 1.127(10) . ?
C2 Re1 1.916(7) . ?
C3 O3 1.149(10) . ?
C3 Re1 1.930(8) . ?
C4 N1 1.338(11) . ?
C4 C5 1.390(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(10) . ?
C7 C14 1.511(13) . ?
C8 N1 1.345(10) . ?
C8 C9 1.438(11) . ?
C9 N2 1.324(9) . ?
C9 C10 1.389(10) . ?
C10 C11 1.360(12) . ?
C10 C14 1.533(11) . ?
C11 C12 1.391(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(11) . ?
C12 H12 0.9300 . ?
C13 N2 1.362(10) . ?
C13 H13 0.9300 . ?
C14 O4 1.208(10) . ?
N1 Re1 2.223(6) . ?
N2 Re1 2.227(6) . ?
O5 Re2 1.718(6) . ?
O5 Re1 2.171(6) . ?
O6 Re2 1.712(6) . ?
O7 Re2 1.709(6) . ?
O8 Re2 1.718(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
O1 C1 Re1 175.2(6) . . ?
O2 C2 Re1 178.2(7) . . ?
O3 C3 Re1 175.0(7) . . ?
N1 C4 C5 121.4(9) . . ?
N1 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.2(8) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 117.6(8) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C8 116.2(9) . . ?
C6 C7 C14 137.2(8) . . ?
C8 C7 C14 106.5(7) . . ?
N1 C8 C7 127.9(8) . . ?
N1 C8 C9 121.7(7) . . ?
C7 C8 C9 110.4(7) . . ?
N2 C9 C10 127.8(7) . . ?
N2 C9 C8 120.3(7) . . ?
C10 C9 C8 111.8(7) . . ?
C11 C10 C9 117.8(7) . . ?
C11 C10 C14 137.3(7) . . ?
C9 C10 C14 104.9(7) . . ?
C10 C11 C12 117.0(7) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N2 C13 C12 122.4(7) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O4 C14 C7 127.2(8) . . ?
O4 C14 C10 126.5(9) . . ?
C7 C14 C10 106.3(6) . . ?
C4 N1 C8 114.7(7) . . ?
C4 N1 Re1 136.5(6) . . ?
C8 N1 Re1 108.8(5) . . ?
C9 N2 C13 113.7(6) . . ?
C9 N2 Re1 109.9(5) . . ?
C13 N2 Re1 136.0(5) . . ?
Re2 O5 Re1 162.3(3) . . ?
C1 Re1 C2 85.7(3) . . ?
C1 Re1 C3 88.5(3) . . ?
C2 Re1 C3 91.0(3) . . ?
C1 Re1 O5 175.0(3) . . ?
C2 Re1 O5 93.2(3) . . ?
C3 Re1 O5 96.4(3) . . ?
C1 Re1 N1 93.5(3) . . ?
C2 Re1 N1 97.6(3) . . ?
C3 Re1 N1 171.4(3) . . ?
O5 Re1 N1 81.8(2) . . ?
C1 Re1 N2 99.3(2) . . ?
C2 Re1 N2 173.8(3) . . ?
C3 Re1 N2 93.0(3) . . ?
O5 Re1 N2 81.5(2) . . ?
N1 Re1 N2 78.4(2) . . ?
O7 Re2 O6 108.6(3) . . ?
O7 Re2 O5 108.8(3) . . ?
O6 Re2 O5 110.6(3) . . ?
O7 Re2 O8 108.1(3) . . ?
O6 Re2 O8 110.1(3) . . ?
O5 Re2 O8 110.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 C4 C5 C6 -1.8(14) . . . . ?
C4 C5 C6 C7 2.1(14) . . . . ?
C5 C6 C7 C8 -0.4(12) . . . . ?
C5 C6 C7 C14 178.9(9) . . . . ?
C6 C7 C8 N1 -1.9(12) . . . . ?
C14 C7 C8 N1 178.6(7) . . . . ?
C6 C7 C8 C9 175.6(7) . . . . ?
C14 C7 C8 C9 -4.0(8) . . . . ?
N1 C8 C9 N2 3.3(10) . . . . ?
C7 C8 C9 N2 -174.4(6) . . . . ?
N1 C8 C9 C10 -179.8(6) . . . . ?
C7 C8 C9 C10 2.6(8) . . . . ?
N2 C9 C10 C11 -1.9(11) . . . . ?
C8 C9 C10 C11 -178.5(7) . . . . ?
N2 C9 C10 C14 176.7(7) . . . . ?
C8 C9 C10 C14 0.1(8) . . . . ?
C9 C10 C11 C12 1.5(11) . . . . ?
C14 C10 C11 C12 -176.4(8) . . . . ?
C10 C11 C12 C13 -0.2(12) . . . . ?
C11 C12 C13 N2 -1.3(13) . . . . ?
C6 C7 C14 O4 3.8(16) . . . . ?
C8 C7 C14 O4 -176.8(8) . . . . ?
C6 C7 C14 C10 -175.5(10) . . . . ?
C8 C7 C14 C10 3.9(8) . . . . ?
C11 C10 C14 O4 -3.5(15) . . . . ?
C9 C10 C14 O4 178.4(8) . . . . ?
C11 C10 C14 C7 175.7(9) . . . . ?
C9 C10 C14 C7 -2.4(8) . . . . ?
C5 C4 N1 C8 -0.4(12) . . . . ?
C5 C4 N1 Re1 -179.4(6) . . . . ?
C7 C8 N1 C4 2.2(11) . . . . ?
C9 C8 N1 C4 -174.9(7) . . . . ?
C7 C8 N1 Re1 -178.4(6) . . . . ?
C9 C8 N1 Re1 4.4(8) . . . . ?
C10 C9 N2 C13 0.5(10) . . . . ?
C8 C9 N2 C13 176.9(6) . . . . ?
C10 C9 N2 Re1 174.8(6) . . . . ?
C8 C9 N2 Re1 -8.9(8) . . . . ?
C12 C13 N2 C9 1.1(10) . . . . ?
C12 C13 N2 Re1 -171.1(6) . . . . ?
Re1 O5 Re2 O7 -90.4(12) . . . . ?
Re1 O5 Re2 O6 150.4(11) . . . . ?
Re1 O5 Re2 O8 28.1(12) . . . . ?

_refine_diff_density_max         1.734
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.192

