# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_JS31
_database_code_depnum_ccdc_archive 'CCDC 1854788'
loop_
_audit_author_name
_audit_author_address
'Ferdinand Belaj'
;University of Graz
Austria
;
_audit_update_record             
;
2018-07-10 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
'dichloro-(2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O)-oxo-triphenylphosphine-rhenium(V) acetonitrile solvate (2:1)'
_chemical_name_common            
'dichloro-(2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O)-oxo-triphenylphosphine-rhenium(V) acetonitrile solvate (2:1)'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H27 Cl2 N O3 P Re), C2 H3 N'
_chemical_formula_sum            'C60 H57 Cl4 N3 O6 P2 Re2'
_chemical_formula_weight         1492.22

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.1415(4)
_cell_length_b                   11.3165(5)
_cell_length_c                   14.1899(6)
_cell_angle_alpha                81.0109(14)
_cell_angle_beta                 70.7506(13)
_cell_angle_gamma                64.3553(12)
_cell_volume                     1385.85(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.97

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             734
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.669
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41467
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8052
_reflns_number_gt                7792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The structure could not be solved by direct methods in P -1 (Re-Re distances
 of 2.398 Å), but in the non-centrosymmetric space group P 1. After
 completion of the molecule an inversion centre could be detected. Refinement
 by full-matrix least-squares techniques against F² in the centric space
 group P -1 after an appropriate shift of the origin.
 
 The acetonitrile molecule lying around a center of symmetry is disordered
 over two orientations and was refined with site occupation factors of 0.5
 as a rigid body (EADP of SHELXL).
 
 The non-hydrogen atoms of the metal complex were refined with anisotropic
 displacement parameters without any constraints.
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same phenyl group
 (AFIX 43 of SHELXL).
 
 The H atoms of the CH₂ group were refined with common isotropic
 displacement parameters and idealized geometry with approximately
 tetrahedral angles and C-H distances of 0.99 Å (AFIX 23 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the C-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

# start Validation Reply Form
_vrf_PLAT171_JS31                
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 1 Report
RESPONSE:
 The acetonitrile molecule lying around a center of symmetry is disordered
 over two orientations and was refined with site occupation factors of 0.5
 as a rigid body (EADP of SHELXL). The non-hydrogen atoms of the metal
 complex were refined with anisotropic displacement parameters without any
 constraints.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+1.6254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8052
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0443
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.99652(16) 0.79434(14) 0.11586(10) 0.0172(3) Uani 1 1 d . . . . .
Re1 Re 0.95270(2) 0.79941(2) 0.24140(2) 0.01226(3) Uani 1 1 d . . . . .
Cl1 Cl 1.21408(5) 0.70955(4) 0.24253(3) 0.01785(8) Uani 1 1 d . . . . .
Cl2 Cl 0.68493(5) 0.86857(5) 0.26264(4) 0.01984(9) Uani 1 1 d . . . . .
P1 P 0.91111(5) 1.03164(4) 0.23976(3) 0.01127(8) Uani 1 1 d . . . . .
O11 O 0.93001(18) 0.43222(14) 0.36104(11) 0.0228(3) Uani 1 1 d . . . . .
C12 C 0.9154(2) 0.55600(18) 0.35966(14) 0.0160(3) Uani 1 1 d . . . . .
N13 N 0.96252(18) 0.60489(16) 0.27337(12) 0.0154(3) Uani 1 1 d . . . . .
C14 C 1.0101(2) 0.50720(19) 0.19458(15) 0.0191(4) Uani 1 1 d . . . . .
C15 C 1.0050(3) 0.3861(2) 0.25950(15) 0.0222(4) Uani 1 1 d . . . . .
H151 H 0.9466 0.3486 0.2394 0.036(6) Uiso 1 1 calc R U . . .
H152 H 1.1098 0.3180 0.2529 0.036(6) Uiso 1 1 calc R U . . .
C16 C 1.1693(3) 0.4812(2) 0.12404(16) 0.0257(4) Uani 1 1 d . . . . .
H161 H 1.1679 0.5605 0.0842 0.029(4) Uiso 1 1 calc R U . . .
H162 H 1.2011 0.4095 0.0796 0.029(4) Uiso 1 1 calc R U . . .
H163 H 1.2416 0.4569 0.1629 0.029(4) Uiso 1 1 calc R U . . .
C17 C 0.8896(3) 0.5557(2) 0.13917(17) 0.0272(4) Uani 1 1 d . . . . .
H171 H 0.7882 0.5757 0.1875 0.036(5) Uiso 1 1 calc R U . . .
H172 H 0.9122 0.4875 0.0941 0.036(5) Uiso 1 1 calc R U . . .
H173 H 0.8909 0.6350 0.1003 0.036(5) Uiso 1 1 calc R U . . .
O21 O 0.89414(16) 0.80584(13) 0.38640(10) 0.0162(2) Uani 1 1 d . . . . .
C21 C 0.8317(2) 0.74585(18) 0.46489(13) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.8429(2) 0.61991(19) 0.45589(14) 0.0164(3) Uani 1 1 d . . . . .
C23 C 0.7811(2) 0.5563(2) 0.54021(15) 0.0214(4) Uani 1 1 d . . . . .
H23 H 0.7926 0.4695 0.5351 0.028(4) Uiso 1 1 calc R U . . .
C24 C 0.7035(2) 0.6194(2) 0.63067(15) 0.0236(4) Uani 1 1 d . . . . .
H24 H 0.6599 0.5768 0.6872 0.028(4) Uiso 1 1 calc R U . . .
C25 C 0.6895(2) 0.7458(2) 0.63861(15) 0.0219(4) Uani 1 1 d . . . . .
H25 H 0.6341 0.7897 0.7005 0.028(4) Uiso 1 1 calc R U . . .
C26 C 0.7553(2) 0.8083(2) 0.55734(14) 0.0183(3) Uani 1 1 d . . . . .
H26 H 0.7488 0.8930 0.5642 0.028(4) Uiso 1 1 calc R U . . .
C31 C 0.8213(2) 1.09823(18) 0.36484(13) 0.0142(3) Uani 1 1 d . . . . .
C32 C 0.6722(2) 1.10810(19) 0.41203(14) 0.0182(3) Uani 1 1 d . . . . .
H32 H 0.6225 1.0823 0.3781 0.026(3) Uiso 1 1 calc R U . . .
C33 C 0.5967(2) 1.1556(2) 0.50846(15) 0.0223(4) Uani 1 1 d . . . . .
H33 H 0.4946 1.1641 0.5398 0.026(3) Uiso 1 1 calc R U . . .
C34 C 0.6702(3) 1.1908(2) 0.55898(15) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.6192 1.2214 0.6254 0.026(3) Uiso 1 1 calc R U . . .
C35 C 0.8179(3) 1.1812(2) 0.51276(15) 0.0225(4) Uani 1 1 d . . . . .
H35 H 0.8679 1.2053 0.5475 0.026(3) Uiso 1 1 calc R U . . .
C36 C 0.8932(2) 1.13610(19) 0.41522(14) 0.0175(3) Uani 1 1 d . . . . .
H36 H 0.9937 1.1312 0.3831 0.026(3) Uiso 1 1 calc R U . . .
C41 C 0.7839(2) 1.14160(18) 0.16844(13) 0.0133(3) Uani 1 1 d . . . . .
C42 C 0.7799(2) 1.09711(18) 0.08369(13) 0.0151(3) Uani 1 1 d . . . . .
H42 H 0.8358 1.0071 0.0670 0.028(3) Uiso 1 1 calc R U . . .
C43 C 0.6945(2) 1.1836(2) 0.02332(14) 0.0180(3) Uani 1 1 d . . . . .
H43 H 0.6930 1.1528 -0.0347 0.028(3) Uiso 1 1 calc R U . . .
C44 C 0.6115(2) 1.3149(2) 0.04810(15) 0.0208(4) Uani 1 1 d . . . . .
H44 H 0.5532 1.3740 0.0069 0.028(3) Uiso 1 1 calc R U . . .
C45 C 0.6135(2) 1.3602(2) 0.13289(16) 0.0234(4) Uani 1 1 d . . . . .
H45 H 0.5557 1.4500 0.1500 0.028(3) Uiso 1 1 calc R U . . .
C46 C 0.7003(2) 1.27378(19) 0.19302(14) 0.0188(4) Uani 1 1 d . . . . .
H46 H 0.7025 1.3049 0.2506 0.028(3) Uiso 1 1 calc R U . . .
C51 C 1.0837(2) 1.06074(17) 0.18639(13) 0.0129(3) Uani 1 1 d . . . . .
C52 C 1.2010(2) 1.00264(19) 0.23184(15) 0.0173(3) Uani 1 1 d . . . . .
H52 H 1.1877 0.9518 0.2914 0.028(3) Uiso 1 1 calc R U . . .
C53 C 1.3368(2) 1.0190(2) 0.19025(17) 0.0222(4) Uani 1 1 d . . . . .
H53 H 1.4150 0.9813 0.2223 0.028(3) Uiso 1 1 calc R U . . .
C54 C 1.3582(2) 1.0901(2) 0.10224(17) 0.0236(4) Uani 1 1 d . . . . .
H54 H 1.4513 1.1010 0.0738 0.028(3) Uiso 1 1 calc R U . . .
C55 C 1.2445(2) 1.1455(2) 0.05552(15) 0.0207(4) Uani 1 1 d . . . . .
H55 H 1.2608 1.1926 -0.0057 0.028(3) Uiso 1 1 calc R U . . .
C56 C 1.1064(2) 1.13278(18) 0.09751(14) 0.0157(3) Uani 1 1 d . . . . .
H56 H 1.0277 1.1729 0.0659 0.028(3) Uiso 1 1 calc R U . . .
N61 N 0.6015(6) 0.4863(5) 0.3743(4) 0.0422(10) Uani 0.5 1 d . . P A 1
C61 C 0.5352(14) 0.4969(12) 0.4595(7) 0.0422(10) Uani 0.5 1 d . . P A 1
C62 C 0.4538(15) 0.5100(12) 0.5641(8) 0.0422(10) Uani 0.5 1 d . . P A 1
H621 H 0.5247 0.4950 0.6022 0.065(14) Uiso 0.5 1 calc R U P A 1
H622 H 0.4090 0.4453 0.5847 0.065(14) Uiso 0.5 1 calc R U P A 1
H623 H 0.3723 0.5984 0.5767 0.065(14) Uiso 0.5 1 calc R U P A 1


_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 Re1 1.6917(13) . yes
Re1 O21 1.9481(13) . yes
Re1 N13 2.1423(16) . yes
Re1 Cl1 2.3981(5) . yes
Re1 Cl2 2.4026(5) . yes
Re1 P1 2.4723(5) . yes
P1 C51 1.8147(18) . ?
P1 C31 1.8182(18) . ?
P1 C41 1.8204(18) . ?
O11 C12 1.341(2) . ?
O11 C15 1.448(2) . ?
C12 N13 1.291(2) . ?
C12 C22 1.454(3) . ?
N13 C14 1.508(2) . ?
C14 C16 1.520(3) . ?
C14 C17 1.527(3) . ?
C14 C15 1.537(3) . ?
C15 H151 0.99 . ?
C15 H152 0.99 . ?
C16 H161 0.98 . ?
C16 H162 0.98 . ?
C16 H163 0.98 . ?
C17 H171 0.98 . ?
C17 H172 0.98 . ?
C17 H173 0.98 . ?
O21 C21 1.331(2) . ?
C21 C26 1.402(3) . ?
C21 C22 1.403(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.95 . ?
C24 C25 1.394(3) . ?
C24 H24 0.95 . ?
C25 C26 1.386(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C36 1.392(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.95 . ?
C33 C34 1.388(3) . ?
C33 H33 0.95 . ?
C34 C35 1.385(3) . ?
C34 H34 0.95 . ?
C35 C36 1.395(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42 1.393(2) . ?
C41 C46 1.396(3) . ?
C42 C43 1.391(2) . ?
C42 H42 0.95 . ?
C43 C44 1.388(3) . ?
C43 H43 0.95 . ?
C44 C45 1.389(3) . ?
C44 H44 0.95 . ?
C45 C46 1.396(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.399(2) . ?
C51 C52 1.400(2) . ?
C52 C53 1.389(3) . ?
C52 H52 0.95 . ?
C53 C54 1.383(3) . ?
C53 H53 0.95 . ?
C54 C55 1.382(3) . ?
C54 H54 0.95 . ?
C55 C56 1.392(3) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
N61 C61 1.169(11) . ?
C61 C62 1.435(8) . ?
C62 H621 0.98 . ?
C62 H622 0.98 . ?
C62 H623 0.98 . ?

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 Re1 O21 177.71(6) . . yes
Cl1 Re1 Cl2 171.181(16) . . yes
N13 Re1 P1 168.60(4) . . yes
O1 Re1 Cl1 94.60(5) . . yes
O1 Re1 Cl2 92.14(5) . . yes
O1 Re1 N13 97.08(6) . . yes
O1 Re1 P1 93.67(5) . . yes
O21 Re1 Cl1 87.57(4) . . yes
O21 Re1 Cl2 85.62(4) . . yes
O21 Re1 N13 82.30(6) . . yes
O21 Re1 P1 86.81(4) . . yes
N13 Re1 Cl1 87.10(4) . . ?
N13 Re1 Cl2 86.43(4) . . ?
Cl1 Re1 P1 95.835(15) . . ?
Cl2 Re1 P1 89.387(16) . . ?
C51 P1 C31 107.57(8) . . ?
C51 P1 C41 103.73(8) . . ?
C31 P1 C41 104.33(8) . . ?
C51 P1 Re1 114.42(6) . . ?
C31 P1 Re1 111.34(6) . . ?
C41 P1 Re1 114.61(6) . . ?
C12 O11 C15 107.04(15) . . ?
N13 C12 O11 116.40(17) . . ?
N13 C12 C22 128.09(17) . . ?
O11 C12 C22 115.47(16) . . ?
C12 N13 C14 108.53(16) . . yes
C12 N13 Re1 127.05(13) . . yes
C14 N13 Re1 124.05(12) . . yes
N13 C14 C16 112.01(17) . . ?
N13 C14 C17 108.95(16) . . ?
C16 C14 C17 112.12(18) . . ?
N13 C14 C15 101.05(15) . . ?
C16 C14 C15 111.95(17) . . ?
C17 C14 C15 110.22(18) . . ?
O11 C15 C14 105.70(15) . . ?
O11 C15 H151 110.6 . . ?
C14 C15 H151 110.6 . . ?
O11 C15 H152 110.6 . . ?
C14 C15 H152 110.6 . . ?
H151 C15 H152 108.7 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C21 O21 Re1 137.74(12) . . yes
O21 C21 C26 119.92(17) . . ?
O21 C21 C22 120.37(17) . . ?
C26 C21 C22 119.71(17) . . ?
C21 C22 C23 119.60(18) . . ?
C21 C22 C12 120.54(17) . . ?
C23 C22 C12 119.85(18) . . ?
C24 C23 C22 120.33(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.79(19) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.82(19) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 119.66(19) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C36 C31 C32 119.53(17) . . ?
C36 C31 P1 123.89(14) . . ?
C32 C31 P1 116.56(14) . . ?
C33 C32 C31 120.09(19) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.05(19) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.18(18) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.04(19) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.08(18) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 C46 119.46(17) . . ?
C42 C41 P1 120.14(14) . . ?
C46 C41 P1 120.15(14) . . ?
C43 C42 C41 120.48(18) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.84(18) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.23(18) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.01(19) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 119.98(18) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C56 C51 C52 119.20(17) . . ?
C56 C51 P1 121.58(13) . . ?
C52 C51 P1 119.09(14) . . ?
C53 C52 C51 120.26(18) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.08(19) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.15(19) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.47(19) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 119.80(18) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
N61 C61 C62 180.0(10) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?

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
C15 O11 C12 N13 2.6(2) . . . . ?
C15 O11 C12 C22 -179.50(17) . . . . ?
O11 C12 N13 C14 5.1(2) . . . . ?
C22 C12 N13 C14 -172.55(18) . . . . ?
O11 C12 N13 Re1 178.35(13) . . . . ?
C22 C12 N13 Re1 0.7(3) . . . . ?
C12 N13 C14 C16 -129.08(18) . . . . ?
Re1 N13 C14 C16 57.4(2) . . . . ?
C12 N13 C14 C17 106.29(19) . . . . ?
Re1 N13 C14 C17 -67.2(2) . . . . ?
C12 N13 C14 C15 -9.8(2) . . . . ?
Re1 N13 C14 C15 176.71(12) . . . . ?
C12 O11 C15 C14 -8.8(2) . . . . ?
N13 C14 C15 O11 10.9(2) . . . . ?
C16 C14 C15 O11 130.26(18) . . . . ?
C17 C14 C15 O11 -104.23(19) . . . . ?
Re1 O21 C21 C26 -156.12(15) . . . . ?
Re1 O21 C21 C22 24.4(3) . . . . ?
O21 C21 C22 C23 177.81(17) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
O21 C21 C22 C12 -3.4(3) . . . . ?
C26 C21 C22 C12 177.09(17) . . . . ?
N13 C12 C22 C21 -7.1(3) . . . . ?
O11 C12 C22 C21 175.23(17) . . . . ?
N13 C12 C22 C23 171.6(2) . . . . ?
O11 C12 C22 C23 -6.0(3) . . . . ?
C21 C22 C23 C24 2.9(3) . . . . ?
C12 C22 C23 C24 -175.89(19) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C21 2.6(3) . . . . ?
O21 C21 C26 C25 179.46(18) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
C51 P1 C31 C36 -13.06(18) . . . . ?
C41 P1 C31 C36 -122.80(16) . . . . ?
Re1 P1 C31 C36 113.06(15) . . . . ?
C51 P1 C31 C32 168.37(14) . . . . ?
C41 P1 C31 C32 58.62(16) . . . . ?
Re1 P1 C31 C32 -65.52(15) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
P1 C31 C32 C33 178.75(15) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
P1 C31 C36 C35 -177.33(15) . . . . ?
C34 C35 C36 C31 -1.3(3) . . . . ?
C51 P1 C41 C42 92.68(16) . . . . ?
C31 P1 C41 C42 -154.79(15) . . . . ?
Re1 P1 C41 C42 -32.77(16) . . . . ?
C51 P1 C41 C46 -81.56(16) . . . . ?
C31 P1 C41 C46 30.97(17) . . . . ?
Re1 P1 C41 C46 152.99(14) . . . . ?
C46 C41 C42 C43 0.6(3) . . . . ?
P1 C41 C42 C43 -173.68(14) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C42 C41 C46 C45 0.0(3) . . . . ?
P1 C41 C46 C45 174.32(16) . . . . ?
C44 C45 C46 C41 -0.7(3) . . . . ?
C31 P1 C51 C56 -121.74(15) . . . . ?
C41 P1 C51 C56 -11.58(17) . . . . ?
Re1 P1 C51 C56 114.00(14) . . . . ?
C31 P1 C51 C52 62.41(16) . . . . ?
C41 P1 C51 C52 172.57(15) . . . . ?
Re1 P1 C51 C52 -61.86(16) . . . . ?
C56 C51 C52 C53 1.5(3) . . . . ?
P1 C51 C52 C53 177.42(15) . . . . ?
C51 C52 C53 C54 -1.6(3) . . . . ?
C52 C53 C54 C55 0.2(3) . . . . ?
C53 C54 C55 C56 1.4(3) . . . . ?
C54 C55 C56 C51 -1.6(3) . . . . ?
C52 C51 C56 C55 0.1(3) . . . . ?
P1 C51 C56 C55 -175.71(14) . . . . ?

_refine_diff_density_max         2.199
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.096

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_JS90
_database_code_depnum_ccdc_archive 'CCDC 2011198'
loop_
_audit_author_name
_audit_author_address
'Ferdinand Belaj'
;University of Graz
Austria
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitropheno-lato-N,O]-oxo-(triphenylphosphine)-rhenium(V)
_chemical_name_common            
cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitropheno-lato-N,O]-oxo-(triphenylphosphine)-rhenium(V)
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H26 Cl2 N2 O5 P Re'
_chemical_formula_sum            'C29 H26 Cl2 N2 O5 P Re'
_chemical_formula_weight         770.59

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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.7088(4)
_cell_length_b                   10.7534(4)
_cell_length_c                   12.8027(5)
_cell_angle_alpha                77.6402(17)
_cell_angle_beta                 87.6176(18)
_cell_angle_gamma                82.1537(18)
_cell_volume                     1426.54(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    4.545
_shelx_estimated_absorpt_T_min   0.315
_shelx_estimated_absorpt_T_max   0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55063
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8300
_reflns_number_gt                7645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms of the CH₂ group were refined with common isotropic
 displacement parameters and idealized geometry with approximately
 tetrahedral angles and C-H distances of 0.99 Å (AFIX 23 of SHELXL).
 
 The H atoms of the aromatic rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same ring
 (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotations around the C-C bonds,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
 
 The largest peaks in a final difference Fourier map (1.29 - 2.73 eÅ⁻³)
 were in the vicinity (0.77 - 1.26 Å) of the Re atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+0.4664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8300
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.46362(2) 0.18922(2) 0.75145(2) 0.00867(4) Uani 1 1 d . . . . .
O1 O 0.45499(19) 0.1313(2) 0.88368(15) 0.0151(4) Uani 1 1 d . . . . .
Cl1 Cl 0.58990(6) 0.35239(7) 0.75402(5) 0.01444(14) Uani 1 1 d . . . . .
Cl2 Cl 0.64947(6) 0.07073(7) 0.69678(6) 0.01988(15) Uani 1 1 d . . . . .
O11 O 0.2511(2) -0.0589(2) 0.62548(18) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.3058(3) 0.0445(3) 0.6298(2) 0.0136(6) Uani 1 1 d . . . . .
N13 N 0.3610(2) 0.0437(2) 0.71766(19) 0.0128(5) Uani 1 1 d . . . . .
C14 C 0.3520(3) -0.0872(3) 0.7907(2) 0.0149(6) Uani 1 1 d . . . . .
C15 C 0.2512(4) -0.1353(4) 0.7347(3) 0.0383(10) Uani 1 1 d . . . . .
H151 H 0.2727 -0.2280 0.7353 0.055(10) Uiso 1 1 calc R U . . .
H152 H 0.1679 -0.1213 0.7698 0.055(10) Uiso 1 1 calc R U . . .
C16 C 0.3050(4) -0.0800(4) 0.9031(3) 0.0361(9) Uani 1 1 d . . . . .
H161 H 0.2812 -0.1633 0.9396 0.052(8) Uiso 1 1 calc R U . . .
H162 H 0.2315 -0.0140 0.8994 0.052(8) Uiso 1 1 calc R U . . .
H163 H 0.3720 -0.0578 0.9429 0.052(8) Uiso 1 1 calc R U . . .
C17 C 0.4768(4) -0.1710(4) 0.7934(4) 0.0489(12) Uani 1 1 d . . . . .
H171 H 0.5391 -0.1352 0.8283 0.050(7) Uiso 1 1 calc R U . . .
H172 H 0.5051 -0.1747 0.7202 0.050(7) Uiso 1 1 calc R U . . .
H173 H 0.4676 -0.2578 0.8336 0.050(7) Uiso 1 1 calc R U . . .
O21 O 0.43307(17) 0.26532(19) 0.59672(15) 0.0117(4) Uani 1 1 d . . . . .
C21 C 0.3578(2) 0.2530(3) 0.5215(2) 0.0116(5) Uani 1 1 d . . . . .
C22 C 0.2932(3) 0.1450(3) 0.5329(2) 0.0127(6) Uani 1 1 d . . . . .
C23 C 0.2150(3) 0.1351(3) 0.4509(2) 0.0156(6) Uani 1 1 d . . . . .
H23 H 0.1706 0.0631 0.4577 0.015(5) Uiso 1 1 calc R U . . .
C24 C 0.2034(3) 0.2314(3) 0.3602(2) 0.0147(6) Uani 1 1 d . . . . .
C25 C 0.2661(3) 0.3390(3) 0.3472(2) 0.0152(6) Uani 1 1 d . . . . .
H25 H 0.2559 0.4041 0.2839 0.015(5) Uiso 1 1 calc R U . . .
C26 C 0.3429(3) 0.3495(3) 0.4276(2) 0.0152(6) Uani 1 1 d . . . . .
H26 H 0.3863 0.4224 0.4196 0.015(5) Uiso 1 1 calc R U . . .
N24 N 0.1197(2) 0.2208(3) 0.2761(2) 0.0216(6) Uani 1 1 d . . . . .
O23 O 0.0549(2) 0.1334(2) 0.2935(2) 0.0313(6) Uani 1 1 d . . . . .
O25 O 0.1191(3) 0.3006(3) 0.19187(19) 0.0353(6) Uani 1 1 d . . . . .
P1 P 0.26896(6) 0.33408(7) 0.77500(5) 0.00856(13) Uani 1 1 d . . . . .
C31 C 0.2289(2) 0.4651(3) 0.6607(2) 0.0103(5) Uani 1 1 d . . . . .
C32 C 0.3248(3) 0.5363(3) 0.6162(2) 0.0152(6) Uani 1 1 d . . . . .
H32 H 0.4087 0.5096 0.6406 0.017(4) Uiso 1 1 calc R U . . .
C33 C 0.2988(3) 0.6456(3) 0.5367(2) 0.0192(6) Uani 1 1 d . . . . .
H33 H 0.3646 0.6936 0.5067 0.017(4) Uiso 1 1 calc R U . . .
C34 C 0.1763(3) 0.6846(3) 0.5010(2) 0.0207(7) Uani 1 1 d . . . . .
H34 H 0.1583 0.7595 0.4464 0.017(4) Uiso 1 1 calc R U . . .
C35 C 0.0806(3) 0.6152(3) 0.5443(2) 0.0184(6) Uani 1 1 d . . . . .
H35 H -0.0030 0.6425 0.5191 0.017(4) Uiso 1 1 calc R U . . .
C36 C 0.1052(3) 0.5054(3) 0.6249(2) 0.0143(6) Uani 1 1 d . . . . .
H36 H 0.0388 0.4584 0.6552 0.017(4) Uiso 1 1 calc R U . . .
C41 C 0.2666(2) 0.4224(3) 0.8823(2) 0.0095(5) Uani 1 1 d . . . . .
C42 C 0.3601(3) 0.4014(3) 0.9580(2) 0.0143(6) Uani 1 1 d . . . . .
H42 H 0.4319 0.3395 0.9555 0.020(4) Uiso 1 1 calc R U . . .
C43 C 0.3477(3) 0.4724(3) 1.0379(2) 0.0166(6) Uani 1 1 d . . . . .
H43 H 0.4121 0.4597 1.0894 0.020(4) Uiso 1 1 calc R U . . .
C44 C 0.2430(3) 0.5609(3) 1.0429(2) 0.0169(6) Uani 1 1 d . . . . .
H44 H 0.2350 0.6082 1.0981 0.020(4) Uiso 1 1 calc R U . . .
C45 C 0.1492(3) 0.5810(3) 0.9675(2) 0.0185(6) Uani 1 1 d . . . . .
H45 H 0.0769 0.6421 0.9708 0.020(4) Uiso 1 1 calc R U . . .
C46 C 0.1613(3) 0.5119(3) 0.8877(2) 0.0168(6) Uani 1 1 d . . . . .
H46 H 0.0971 0.5257 0.8360 0.020(4) Uiso 1 1 calc R U . . .
C51 C 0.1318(2) 0.2502(3) 0.8073(2) 0.0101(5) Uani 1 1 d . . . . .
C52 C 0.0716(3) 0.2078(3) 0.7293(2) 0.0133(6) Uani 1 1 d . . . . .
H52 H 0.1009 0.2256 0.6573 0.016(4) Uiso 1 1 calc R U . . .
C53 C -0.0308(3) 0.1398(3) 0.7561(3) 0.0192(6) Uani 1 1 d . . . . .
H53 H -0.0711 0.1116 0.7023 0.016(4) Uiso 1 1 calc R U . . .
C54 C -0.0742(3) 0.1132(3) 0.8606(3) 0.0216(7) Uani 1 1 d . . . . .
H54 H -0.1454 0.0686 0.8785 0.016(4) Uiso 1 1 calc R U . . .
C55 C -0.0132(3) 0.1520(3) 0.9390(2) 0.0186(6) Uani 1 1 d . . . . .
H55 H -0.0417 0.1320 1.0112 0.016(4) Uiso 1 1 calc R U . . .
C56 C 0.0892(3) 0.2198(3) 0.9134(2) 0.0140(6) Uani 1 1 d . . . . .
H56 H 0.1304 0.2456 0.9679 0.016(4) 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 O1 1.6775(19) . yes
Re1 Cl1 2.3632(7) . yes
Re1 Cl2 2.3766(7) . yes
Re1 N13 2.155(2) . yes
Re1 O21 1.9969(18) . yes
Re1 P1 2.4749(7) . yes
O11 C12 1.338(3) . ?
O11 C15 1.463(4) . ?
C12 N13 1.290(3) . ?
C12 C22 1.458(4) . ?
N13 C14 1.527(4) . ?
C14 C17 1.504(5) . ?
C14 C16 1.519(4) . ?
C14 C15 1.523(4) . ?
C15 H151 0.99 . ?
C15 H152 0.99 . ?
C16 H161 0.98 . ?
C16 H162 0.98 . ?
C16 H163 0.98 . ?
C17 H171 0.98 . ?
C17 H172 0.98 . ?
C17 H173 0.98 . ?
O21 C21 1.320(3) . ?
C21 C26 1.409(4) . ?
C21 C22 1.410(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.378(4) . ?
C23 H23 0.95 . ?
C24 C25 1.391(4) . ?
C24 N24 1.462(3) . ?
C25 C26 1.376(4) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N24 O23 1.221(3) . ?
N24 O25 1.225(4) . ?
P1 C51 1.815(3) . ?
P1 C31 1.821(3) . ?
P1 C41 1.827(3) . ?
C31 C32 1.394(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.95 . ?
C33 C34 1.387(4) . ?
C33 H33 0.95 . ?
C34 C35 1.378(4) . ?
C34 H34 0.95 . ?
C35 C36 1.395(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42 1.386(4) . ?
C41 C46 1.389(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.95 . ?
C43 C44 1.377(4) . ?
C43 H43 0.95 . ?
C44 C45 1.385(4) . ?
C44 H44 0.95 . ?
C45 C46 1.378(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C52 1.396(4) . ?
C51 C56 1.399(4) . ?
C52 C53 1.392(4) . ?
C52 H52 0.95 . ?
C53 C54 1.381(4) . ?
C53 H53 0.95 . ?
C54 C55 1.385(4) . ?
C54 H54 0.95 . ?
C55 C56 1.388(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?

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 Re1 O21 167.51(8) . . yes
O1 Re1 N13 92.02(9) . . ?
O21 Re1 N13 82.42(8) . . ?
O1 Re1 Cl1 98.31(7) . . ?
O21 Re1 Cl1 88.17(6) . . ?
N13 Re1 Cl1 168.96(6) . . yes
O1 Re1 P1 86.32(7) . . ?
O21 Re1 P1 82.83(6) . . ?
N13 Re1 P1 93.07(7) . . ?
Cl1 Re1 P1 91.46(2) . . ?
Cl2 Re1 P1 169.80(3) . . yes
O1 Re1 Cl2 103.84(7) . . ?
O21 Re1 Cl2 87.16(6) . . ?
N13 Re1 Cl2 87.50(7) . . ?
Cl1 Re1 Cl2 86.27(3) . . yes
C12 O11 C15 106.1(2) . . ?
N13 C12 O11 117.0(3) . . ?
N13 C12 C22 128.6(3) . . ?
O11 C12 C22 114.4(2) . . ?
C12 N13 C14 106.9(2) . . yes
C12 N13 Re1 127.3(2) . . yes
C14 N13 Re1 125.55(17) . . yes
C17 C14 C16 110.8(3) . . ?
C17 C14 C15 112.3(3) . . ?
C16 C14 C15 108.3(3) . . ?
C17 C14 N13 110.1(2) . . ?
C16 C14 N13 113.8(3) . . ?
C15 C14 N13 101.2(2) . . ?
O11 C15 C14 104.3(3) . . ?
O11 C15 H151 110.9 . . ?
C14 C15 H151 110.9 . . ?
O11 C15 H152 110.9 . . ?
C14 C15 H152 110.9 . . ?
H151 C15 H152 108.9 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C21 O21 Re1 137.57(18) . . yes
O21 C21 C26 119.1(2) . . ?
O21 C21 C22 121.4(3) . . ?
C26 C21 C22 119.5(2) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 C12 119.8(3) . . ?
C21 C22 C12 120.6(2) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 N24 118.4(3) . . ?
C25 C24 N24 119.2(3) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O23 N24 O25 123.9(3) . . ?
O23 N24 C24 118.4(3) . . ?
O25 N24 C24 117.7(3) . . ?
C51 P1 C31 107.39(12) . . ?
C51 P1 C41 102.25(12) . . ?
C31 P1 C41 100.90(13) . . ?
C51 P1 Re1 112.94(9) . . ?
C31 P1 Re1 114.64(9) . . ?
C41 P1 Re1 117.25(9) . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 P1 117.2(2) . . ?
C36 C31 P1 122.9(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C42 C41 C46 119.8(3) . . ?
C42 C41 P1 123.9(2) . . ?
C46 C41 P1 116.3(2) . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 118.6(2) . . ?
C52 C51 P1 121.3(2) . . ?
C56 C51 P1 119.9(2) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?

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
C15 O11 C12 N13 10.5(4) . . . . ?
C15 O11 C12 C22 -168.8(3) . . . . ?
O11 C12 N13 C14 3.6(3) . . . . ?
C22 C12 N13 C14 -177.3(3) . . . . ?
O11 C12 N13 Re1 177.73(19) . . . . ?
C22 C12 N13 Re1 -3.1(4) . . . . ?
C12 N13 C14 C17 103.8(3) . . . . ?
Re1 N13 C14 C17 -70.5(3) . . . . ?
C12 N13 C14 C16 -131.1(3) . . . . ?
Re1 N13 C14 C16 54.6(3) . . . . ?
C12 N13 C14 C15 -15.2(3) . . . . ?
Re1 N13 C14 C15 170.5(2) . . . . ?
C12 O11 C15 C14 -19.5(4) . . . . ?
C17 C14 C15 O11 -97.0(3) . . . . ?
C16 C14 C15 O11 140.3(3) . . . . ?
N13 C14 C15 O11 20.4(3) . . . . ?
Re1 O21 C21 C26 163.3(2) . . . . ?
Re1 O21 C21 C22 -17.3(4) . . . . ?
O21 C21 C22 C23 -179.5(3) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
O21 C21 C22 C12 1.3(4) . . . . ?
C26 C21 C22 C12 -179.3(3) . . . . ?
N13 C12 C22 C23 -171.3(3) . . . . yes
O11 C12 C22 C23 7.9(4) . . . . yes
N13 C12 C22 C21 7.9(5) . . . . yes
O11 C12 C22 C21 -172.9(3) . . . . yes
C21 C22 C23 C24 0.3(4) . . . . ?
C12 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C22 C23 C24 N24 -178.9(3) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
N24 C24 C25 C26 178.8(3) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
O21 C21 C26 C25 179.4(3) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C23 C24 N24 O23 6.5(4) . . . . yes
C25 C24 N24 O23 -172.0(3) . . . . yes
C23 C24 N24 O25 -173.3(3) . . . . yes
C25 C24 N24 O25 8.1(4) . . . . yes
C51 P1 C31 C32 -174.7(2) . . . . ?
C41 P1 C31 C32 78.6(2) . . . . ?
Re1 P1 C31 C32 -48.3(2) . . . . ?
C51 P1 C31 C36 13.0(3) . . . . ?
C41 P1 C31 C36 -93.7(2) . . . . ?
Re1 P1 C31 C36 139.4(2) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
P1 C31 C32 C33 -173.1(2) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C31 -0.8(4) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
P1 C31 C36 C35 173.0(2) . . . . ?
C51 P1 C41 C42 116.1(2) . . . . ?
C31 P1 C41 C42 -133.2(2) . . . . ?
Re1 P1 C41 C42 -8.0(3) . . . . ?
C51 P1 C41 C46 -61.7(2) . . . . ?
C31 P1 C41 C46 48.9(2) . . . . ?
Re1 P1 C41 C46 174.17(18) . . . . ?
C46 C41 C42 C43 -0.9(4) . . . . ?
P1 C41 C42 C43 -178.7(2) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
P1 C41 C46 C45 178.3(2) . . . . ?
C31 P1 C51 C52 51.4(3) . . . . ?
C41 P1 C51 C52 157.1(2) . . . . ?
Re1 P1 C51 C52 -76.0(2) . . . . ?
C31 P1 C51 C56 -132.6(2) . . . . ?
C41 P1 C51 C56 -26.9(3) . . . . ?
Re1 P1 C51 C56 100.1(2) . . . . ?
C56 C51 C52 C53 1.7(4) . . . . ?
P1 C51 C52 C53 177.8(2) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 -1.5(5) . . . . ?
C53 C54 C55 C56 1.5(5) . . . . ?
C54 C55 C56 C51 0.2(5) . . . . ?
C52 C51 C56 C55 -1.8(4) . . . . ?
P1 C51 C56 C55 -177.9(2) . . . . ?

_refine_diff_density_max         2.735
_refine_diff_density_min         -2.273
_refine_diff_density_rms         0.170

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_JS31A
_database_code_depnum_ccdc_archive 'CCDC 1854789'
loop_
_audit_author_name
_audit_author_address
'Ferdinand Belaj'
;University of Graz
Austria
;
_audit_update_record             
;
2018-07-10 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)pheno-lato-N,O]-oxo-(triphenylphosphine-P)-rhenium(V)
_chemical_name_common            
cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)pheno-lato-N,O]-oxo-(triphenylphosphine-P)-rhenium(V)
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 Cl2 N O3 P Re'
_chemical_formula_sum            'C29 H27 Cl2 N O3 P Re'
_chemical_formula_weight         725.58

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.945(2)
_cell_length_b                   10.196(2)
_cell_length_c                   14.358(3)
_cell_angle_alpha                79.637(3)
_cell_angle_beta                 79.537(2)
_cell_angle_gamma                69.695(2)
_cell_volume                     1331.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9524
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.42

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.856
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25679
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7766
_reflns_number_gt                6840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms of the CH₂ group were refined with a common isotropic
 displacement parameter and idealized geometry with approximately
 tetrahedral angles and C-H distances of 0.99 Å (AFIX 23 of SHELXL).
 
 The H atoms of the phenyl rings were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and common isotropic displacement
 parameters were refined for the H atoms of the same ring
 (AFIX 43 of SHELXL).
 
 The H atoms of the methyl groups were refined with common isotropic
 displacement parameters for the H atoms of the same group and idealized
 geometries with tetrahedral angles, enabling rotation around the C-C bonds,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
 
 The largest peaks in a final difference Fourier map (1.11 - 1.85 eÅ⁻³)
 were in the vicinity (0.65 - 1.21 Å) of the Re atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+4.2745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7766
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.73747(2) 0.49451(2) 0.76277(2) 0.01527(5) Uani 1 1 d . . . . .
O1 O 0.6915(3) 0.5009(3) 0.8811(2) 0.0232(6) Uani 1 1 d . . . . .
Cl1 Cl 0.99210(10) 0.40630(11) 0.76264(7) 0.01993(19) Uani 1 1 d . . . . .
Cl2 Cl 0.75336(12) 0.25682(11) 0.75279(8) 0.0252(2) Uani 1 1 d . . . . .
O11 O 0.3143(3) 0.6340(3) 0.6690(2) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.4579(4) 0.6027(4) 0.6634(3) 0.0159(7) Uani 1 1 d . . . . .
N13 N 0.5115(4) 0.5569(4) 0.7441(2) 0.0176(7) Uani 1 1 d . . . . .
C14 C 0.3907(4) 0.5467(5) 0.8228(3) 0.0218(8) Uani 1 1 d . . . . .
C15 C 0.2599(5) 0.5996(6) 0.7663(4) 0.0310(11) Uani 1 1 d . . . . .
H151 H 0.2151 0.5252 0.7716 0.067(16) Uiso 1 1 calc R U . . .
H152 H 0.1862 0.6837 0.7912 0.067(16) Uiso 1 1 calc R U . . .
C16 C 0.3716(5) 0.6445(5) 0.8964(3) 0.0245(9) Uani 1 1 d . . . . .
H161 H 0.4599 0.6156 0.9267 0.044(10) Uiso 1 1 calc R U . . .
H162 H 0.2899 0.6394 0.9450 0.044(10) Uiso 1 1 calc R U . . .
H163 H 0.3526 0.7415 0.8647 0.044(10) Uiso 1 1 calc R U . . .
C17 C 0.4149(5) 0.3957(5) 0.8685(4) 0.0299(10) Uani 1 1 d . . . . .
H171 H 0.4344 0.3349 0.8187 0.045(10) Uiso 1 1 calc R U . . .
H172 H 0.3283 0.3897 0.9118 0.045(10) Uiso 1 1 calc R U . . .
H173 H 0.4976 0.3650 0.9045 0.045(10) Uiso 1 1 calc R U . . .
O21 O 0.7622(3) 0.5264(3) 0.6238(2) 0.0149(5) Uani 1 1 d . . . . .
C21 C 0.6836(4) 0.5904(4) 0.5521(3) 0.0136(7) Uani 1 1 d . . . . .
C22 C 0.5314(4) 0.6283(4) 0.5689(3) 0.0139(7) Uani 1 1 d . . . . .
C23 C 0.4520(4) 0.6881(4) 0.4907(3) 0.0197(8) Uani 1 1 d . . . . .
H23 H 0.3498 0.7112 0.5006 0.026(7) Uiso 1 1 calc R U . . .
C24 C 0.5205(5) 0.7134(4) 0.4009(3) 0.0196(8) Uani 1 1 d . . . . .
H24 H 0.4660 0.7544 0.3489 0.026(7) Uiso 1 1 calc R U . . .
C25 C 0.6696(5) 0.6787(4) 0.3864(3) 0.0203(8) Uani 1 1 d . . . . .
H25 H 0.7166 0.6981 0.3244 0.026(7) Uiso 1 1 calc R U . . .
C26 C 0.7514(4) 0.6162(4) 0.4607(3) 0.0160(7) Uani 1 1 d . . . . .
H26 H 0.8538 0.5911 0.4491 0.026(7) Uiso 1 1 calc R U . . .
P1 P 0.74027(10) 0.74119(10) 0.74869(7) 0.01306(18) Uani 1 1 d . . . . .
C31 C 0.8171(4) 0.8035(4) 0.6310(3) 0.0133(7) Uani 1 1 d . . . . .
C32 C 0.9528(4) 0.7159(4) 0.5928(3) 0.0152(7) Uani 1 1 d . . . . .
H32 H 1.0002 0.6297 0.6290 0.032(7) Uiso 1 1 calc R U . . .
C33 C 1.0168(4) 0.7538(4) 0.5040(3) 0.0183(8) Uani 1 1 d . . . . .
H33 H 1.1079 0.6937 0.4789 0.032(7) Uiso 1 1 calc R U . . .
C34 C 0.9480(4) 0.8811(4) 0.4504(3) 0.0188(8) Uani 1 1 d . . . . .
H34 H 0.9913 0.9070 0.3884 0.032(7) Uiso 1 1 calc R U . . .
C35 C 0.8165(5) 0.9690(4) 0.4884(3) 0.0197(8) Uani 1 1 d . . . . .
H35 H 0.7705 1.0564 0.4528 0.032(7) Uiso 1 1 calc R U . . .
C36 C 0.7516(4) 0.9310(4) 0.5775(3) 0.0177(8) Uani 1 1 d . . . . .
H36 H 0.6612 0.9923 0.6026 0.032(7) Uiso 1 1 calc R U . . .
C41 C 0.8478(4) 0.7694(4) 0.8295(3) 0.0157(7) Uani 1 1 d . . . . .
C42 C 0.8800(4) 0.6784(5) 0.9136(3) 0.0185(8) Uani 1 1 d . . . . .
H42 H 0.8533 0.5954 0.9275 0.032(7) Uiso 1 1 calc R U . . .
C43 C 0.9512(5) 0.7102(5) 0.9768(3) 0.0231(9) Uani 1 1 d . . . . .
H43 H 0.9733 0.6486 1.0340 0.032(7) Uiso 1 1 calc R U . . .
C44 C 0.9899(5) 0.8301(5) 0.9572(3) 0.0261(10) Uani 1 1 d . . . . .
H44 H 1.0392 0.8504 1.0008 0.032(7) Uiso 1 1 calc R U . . .
C45 C 0.9577(5) 0.9215(5) 0.8747(4) 0.0286(10) Uani 1 1 d . . . . .
H45 H 0.9838 1.0048 0.8619 0.032(7) Uiso 1 1 calc R U . . .
C46 C 0.8872(5) 0.8910(5) 0.8106(3) 0.0230(9) Uani 1 1 d . . . . .
H46 H 0.8657 0.9533 0.7535 0.032(7) Uiso 1 1 calc R U . . .
C51 C 0.5631(4) 0.8718(4) 0.7758(3) 0.0162(7) Uani 1 1 d . . . . .
C52 C 0.4587(4) 0.9085(4) 0.7139(3) 0.0157(7) Uani 1 1 d . . . . .
H52 H 0.4818 0.8697 0.6554 0.034(7) Uiso 1 1 calc R U . . .
C53 C 0.3213(4) 1.0015(4) 0.7376(3) 0.0192(8) Uani 1 1 d . . . . .
H53 H 0.2513 1.0273 0.6947 0.034(7) Uiso 1 1 calc R U . . .
C54 C 0.2860(4) 1.0569(5) 0.8240(3) 0.0215(8) Uani 1 1 d . . . . .
H54 H 0.1917 1.1197 0.8403 0.034(7) Uiso 1 1 calc R U . . .
C55 C 0.3868(5) 1.0210(6) 0.8852(3) 0.0300(11) Uani 1 1 d . . . . .
H55 H 0.3627 1.0590 0.9441 0.034(7) Uiso 1 1 calc R U . . .
C56 C 0.5251(5) 0.9287(5) 0.8616(3) 0.0260(9) Uani 1 1 d . . . . .
H56 H 0.5944 0.9042 0.9047 0.034(7) 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 O1 1.684(3) . yes
Re1 O21 1.947(3) . yes
Re1 N13 2.166(3) . yes
Re1 Cl1 2.3747(11) . yes
Re1 Cl2 2.4019(12) . yes
Re1 P1 2.4961(11) . yes
O11 C12 1.342(5) . ?
O11 C15 1.431(6) . ?
C12 N13 1.304(5) . ?
C12 C22 1.445(6) . ?
N13 C14 1.511(5) . ?
C14 C17 1.514(6) . ?
C14 C16 1.523(6) . ?
C14 C15 1.543(6) . ?
C15 H151 0.99 . ?
C15 H152 0.99 . ?
C16 H161 0.98 . ?
C16 H162 0.98 . ?
C16 H163 0.98 . ?
C17 H171 0.98 . ?
C17 H172 0.98 . ?
C17 H173 0.98 . ?
O21 C21 1.339(4) . yes
C21 C26 1.387(6) . ?
C21 C22 1.412(5) . ?
C22 C23 1.413(5) . ?
C23 C24 1.369(6) . ?
C23 H23 0.95 . ?
C24 C25 1.385(6) . ?
C24 H24 0.95 . ?
C25 C26 1.385(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
P1 C31 1.824(4) . yes
P1 C51 1.827(4) . yes
P1 C41 1.832(4) . yes
C31 C36 1.392(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.370(6) . ?
C32 H32 0.95 . ?
C33 C34 1.400(6) . ?
C33 H33 0.95 . ?
C34 C35 1.384(6) . ?
C34 H34 0.95 . ?
C35 C36 1.377(6) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C46 1.393(6) . ?
C41 C42 1.398(5) . ?
C42 C43 1.389(6) . ?
C42 H42 0.95 . ?
C43 C44 1.373(7) . ?
C43 H43 0.95 . ?
C44 C45 1.381(7) . ?
C44 H44 0.95 . ?
C45 C46 1.387(6) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.391(6) . ?
C51 C52 1.397(5) . ?
C52 C53 1.389(6) . ?
C52 H52 0.95 . ?
C53 C54 1.392(6) . ?
C53 H53 0.95 . ?
C54 C55 1.365(6) . ?
C54 H54 0.95 . ?
C55 C56 1.392(6) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?

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 Re1 O21 168.16(13) . . yes
O1 Re1 N13 90.29(14) . . ?
O21 Re1 N13 82.54(12) . . ?
O1 Re1 Cl1 97.37(11) . . ?
O21 Re1 Cl1 90.63(8) . . ?
Cl1 Re1 N13 171.03(10) . . yes
O1 Re1 Cl2 100.93(11) . . ?
O21 Re1 Cl2 88.23(9) . . ?
N13 Re1 Cl2 87.59(10) . . ?
Cl1 Re1 Cl2 86.39(4) . . yes
O1 Re1 P1 87.26(11) . . ?
O21 Re1 P1 83.94(8) . . ?
N13 Re1 P1 94.54(10) . . ?
Cl1 Re1 P1 90.49(3) . . ?
Cl2 Re1 P1 171.54(4) . . yes
C12 O11 C15 108.0(3) . . ?
N13 C12 O11 115.7(4) . . ?
N13 C12 C22 128.9(3) . . ?
O11 C12 C22 115.4(3) . . ?
C12 N13 C14 108.8(3) . . yes
C12 N13 Re1 126.1(3) . . yes
C14 N13 Re1 125.0(3) . . yes
N13 C14 C17 111.1(4) . . ?
N13 C14 C16 111.0(3) . . ?
C17 C14 C16 111.8(4) . . ?
N13 C14 C15 101.0(3) . . ?
C17 C14 C15 111.0(4) . . ?
C16 C14 C15 110.5(4) . . ?
O11 C15 C14 106.5(3) . . ?
O11 C15 H151 110.4 . . ?
C14 C15 H151 110.4 . . ?
O11 C15 H152 110.4 . . ?
C14 C15 H152 110.4 . . ?
H151 C15 H152 108.6 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C21 O21 Re1 139.5(3) . . yes
O21 C21 C26 120.2(3) . . ?
O21 C21 C22 120.0(3) . . ?
C26 C21 C22 119.8(3) . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 C12 121.0(3) . . ?
C23 C22 C12 120.4(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C31 P1 C51 106.71(18) . . ?
C31 P1 C41 103.33(18) . . ?
C51 P1 C41 102.59(18) . . ?
C31 P1 Re1 113.44(13) . . ?
C51 P1 Re1 114.49(13) . . ?
C41 P1 Re1 115.05(13) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P1 124.5(3) . . ?
C32 C31 P1 117.0(3) . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 P1 118.9(3) . . ?
C42 C41 P1 121.4(3) . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.3(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C56 C51 C52 118.4(4) . . ?
C56 C51 P1 120.9(3) . . ?
C52 C51 P1 120.6(3) . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.0(4) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?

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
C15 O11 C12 N13 -2.9(5) . . . . ?
C15 O11 C12 C22 178.7(4) . . . . ?
O11 C12 N13 C14 2.3(5) . . . . ?
C22 C12 N13 C14 -179.6(4) . . . . ?
O11 C12 N13 Re1 179.4(3) . . . . ?
C22 C12 N13 Re1 -2.5(6) . . . . ?
C12 N13 C14 C17 117.0(4) . . . . ?
Re1 N13 C14 C17 -60.1(5) . . . . ?
C12 N13 C14 C16 -117.9(4) . . . . ?
Re1 N13 C14 C16 65.0(4) . . . . ?
C12 N13 C14 C15 -0.8(5) . . . . ?
Re1 N13 C14 C15 -177.9(3) . . . . ?
C12 O11 C15 C14 2.2(5) . . . . ?
N13 C14 C15 O11 -0.8(5) . . . . ?
C17 C14 C15 O11 -118.7(4) . . . . ?
C16 C14 C15 O11 116.7(4) . . . . ?
Re1 O21 C21 C26 164.7(3) . . . . ?
Re1 O21 C21 C22 -17.0(6) . . . . ?
O21 C21 C22 C23 -176.4(3) . . . . ?
C26 C21 C22 C23 2.0(6) . . . . ?
O21 C21 C22 C12 1.7(6) . . . . ?
C26 C21 C22 C12 -179.9(3) . . . . ?
N13 C12 C22 C21 6.5(6) . . . . ?
O11 C12 C22 C21 -175.4(3) . . . . ?
N13 C12 C22 C23 -175.4(4) . . . . ?
O11 C12 C22 C23 2.7(5) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C12 C22 C23 C24 179.7(4) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C24 C25 C26 C21 -1.5(6) . . . . ?
O21 C21 C26 C25 178.2(4) . . . . ?
C22 C21 C26 C25 -0.2(6) . . . . ?
C51 P1 C31 C36 3.1(4) . . . . ?
C41 P1 C31 C36 -104.7(4) . . . . ?
Re1 P1 C31 C36 130.1(3) . . . . ?
C51 P1 C31 C32 -177.4(3) . . . . ?
C41 P1 C31 C32 74.8(3) . . . . ?
Re1 P1 C31 C32 -50.4(3) . . . . ?
C36 C31 C32 C33 -1.6(6) . . . . ?
P1 C31 C32 C33 178.8(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C32 C31 C36 C35 1.4(6) . . . . ?
P1 C31 C36 C35 -179.1(3) . . . . ?
C31 P1 C41 C46 39.1(4) . . . . ?
C51 P1 C41 C46 -71.7(4) . . . . ?
Re1 P1 C41 C46 163.3(3) . . . . ?
C31 P1 C41 C42 -146.6(3) . . . . ?
C51 P1 C41 C42 102.6(4) . . . . ?
Re1 P1 C41 C42 -22.4(4) . . . . ?
C46 C41 C42 C43 -0.3(6) . . . . ?
P1 C41 C42 C43 -174.6(3) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C44 C45 C46 -0.7(7) . . . . ?
C44 C45 C46 C41 0.5(7) . . . . ?
C42 C41 C46 C45 0.0(7) . . . . ?
P1 C41 C46 C45 174.4(4) . . . . ?
C31 P1 C51 C56 -128.8(4) . . . . ?
C41 P1 C51 C56 -20.5(4) . . . . ?
Re1 P1 C51 C56 104.8(4) . . . . ?
C31 P1 C51 C52 56.2(4) . . . . ?
C41 P1 C51 C52 164.5(3) . . . . ?
Re1 P1 C51 C52 -70.2(3) . . . . ?
C56 C51 C52 C53 1.0(6) . . . . ?
P1 C51 C52 C53 176.1(3) . . . . ?
C51 C52 C53 C54 -1.1(6) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C52 C51 C56 C55 -0.6(7) . . . . ?
P1 C51 C56 C55 -175.6(4) . . . . ?
C54 C55 C56 C51 0.1(8) . . . . ?

_refine_diff_density_max         1.845
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.171

_shelxl_version_number           2014/6

