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

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

data_JS66
_database_code_depnum_ccdc_archive 'CCDC 1562677'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O]-oxo-rhenium(V)
_chemical_name_common            
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O]-oxo-rhenium(V)
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 Cl N2 O5 Re'
_chemical_formula_sum            'C22 H24 Cl N2 O5 Re'
_chemical_formula_weight         618.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   10.714(5)
_cell_length_b                   11.548(5)
_cell_length_c                   18.589(9)
_cell_angle_alpha                84.351(7)
_cell_angle_beta                 89.354(6)
_cell_angle_gamma                89.921(5)
_cell_volume                     2288.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.41

_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             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.461
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_T_max  0.745
_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            22403
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_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             8987
_reflns_number_gt                7711
_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.
 
 Presumably due to the fact that the β and the γ angles are close to 90 °,
 the crystal suffered from twinning. Therefore an appropriate twin matrix
 (1 0 0 / 0 -1 0 / 0 0 -1) was applied and a scale factor was refined
 [0.1651(12)] between the two unequal components (TWIN, BASF of SHELXL).
 The asymmetric unit consists of two complexes related by a pseudo-twofold
 screw axes parallel to the b-axis. The cis-chloro-oxo-rhenium(V)
 groups are disordered over two orientations [site occupation factors of
 0.795(3) / 0.205(3) and 0.582(2) / 0.418(2), resp.].
 In these disordered fragments the same anisotropic displacement parameters
 were used for atoms whose positions are close together (EADP of SHELXL)
 and the equivalent bonds were restrained to have the same lengths
 (SADI of SHELXL). The other non-hydrogen atoms were refined with
 anisotropic displacement parameters without any constraints.
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same group 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 ligand and idealized
 geometry with tetrahedral angles, staggered conformation, and C-H distances
 of 0.98 Å (AFIX 33 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 largest peaks in a final difference Fourier map (0.93 - 1.99 eÅ⁻³)
 were in the vicinity (0.77 - 1.26 Å) of the Re atoms.,Twin
;

# start Validation Reply Form
_vrf_PLAT171_JS66                
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 10 Report
RESPONSE:
 Presumably due to the fact that the beta and gamma angles are close to 90
 deg, the crystal suffered from twinning. Therefore an appropriate twin
 matrix (1 0 0 / 0 -1 0 / 0 0 -1) was applied and a scale factor was refined
 [0.1651(12)] between the two unequal components (TWIN, BASF of SHELXL).
 The asymmetric unit consists of two complexes related by a pseudo-twofold
 screw axes parallel to the b-axis. The cis-chloro-oxo-rhenium(V)
 groups are disordered over two orientations [site occupation factors of
 0.795(3) / 0.205(3) and 0.582(2) / 0.418(2), resp.].
 In these disordered fragments the same anisotropic displacement parameters
 were used for atoms whose positions are close together (EADP of SHELXL)
 and the equivalent bonds were restrained to have the same lengths
 (SADI of SHELXL). The other non-hydrogen atoms were refined with
 anisotropic displacement parameters without any constraints.
;
_vrf_PLAT176_JS66                
;
PROBLEM: The CIF-Embedded .res File Contains SADI Records ....... 9 Report
RESPONSE: see above.
;
# 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)+(0.0354P)²+1.7439P] 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         8987
_refine_ls_number_parameters     604
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.107
_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 0.96850(7) 0.54779(6) 0.26518(7) 0.02815(19) Uani 0.795(3) 1 d D . P A 1
O1 O 0.8717(8) 0.6426(6) 0.3005(4) 0.0311(17) Uani 0.795(3) 1 d D . P A 1
Cl1 Cl 1.0269(2) 0.69167(17) 0.16551(11) 0.0298(5) Uani 0.795(3) 1 d D . P A 1
Re3 Re 0.9815(3) 0.5477(3) 0.24236(19) 0.02815(19) Uani 0.205(3) 1 d D . P A 2
O3 O 1.011(3) 0.6846(11) 0.2065(13) 0.0298(5) Uani 0.205(3) 1 d D . P A 2
Cl3 Cl 0.8461(11) 0.6298(10) 0.3307(5) 0.0311(17) Uani 0.205(3) 1 d D . P A 2
O23 O 1.051(3) 0.4039(12) 0.2136(7) 0.0399(18) Uani 0.205(3) 1 d D . P A 2
O43 O 0.944(10) 0.412(6) 0.320(2) 0.047(3) Uani 0.205(3) 1 d D . P A 2
O11 O 0.7610(7) 0.4142(6) 0.0920(4) 0.0560(19) Uani 1 1 d . . . . .
C12 C 0.8607(9) 0.4384(7) 0.1305(4) 0.041(2) Uani 1 1 d D . . . .
N13 N 0.8342(5) 0.4901(5) 0.1873(3) 0.0345(16) Uani 1 1 d D . . . .
C14 C 0.6956(6) 0.5103(7) 0.1949(5) 0.043(2) Uani 1 1 d D . . . .
C15 C 0.6501(11) 0.4441(11) 0.1316(7) 0.076(4) Uani 1 1 d . . . . .
H151 H 0.6041 0.3729 0.1502 0.11(3) Uiso 1 1 calc R U . . .
H152 H 0.5941 0.4940 0.0999 0.11(3) Uiso 1 1 calc R U . . .
C16 C 0.6687(9) 0.6415(7) 0.1787(5) 0.044(2) Uani 1 1 d . . . . .
H161 H 0.5789 0.6554 0.1835 0.081(15) Uiso 1 1 calc R U . . .
H162 H 0.7139 0.6848 0.2129 0.081(15) Uiso 1 1 calc R U . . .
H163 H 0.6962 0.6675 0.1293 0.081(15) Uiso 1 1 calc R U . . .
C17 C 0.6444(9) 0.4583(9) 0.2673(6) 0.067(3) Uani 1 1 d . . . . .
H171 H 0.5545 0.4734 0.2699 0.081(15) Uiso 1 1 calc R U . . .
H172 H 0.6592 0.3741 0.2724 0.081(15) Uiso 1 1 calc R U . . .
H173 H 0.6864 0.4936 0.3062 0.081(15) Uiso 1 1 calc R U . . .
O21 O 1.0905(7) 0.4471(6) 0.2121(4) 0.0399(18) Uani 0.795(3) 1 d D . P A 1
C21 C 1.0902(9) 0.4154(7) 0.1436(4) 0.038(2) Uani 1 1 d D . . . .
C22 C 0.9826(10) 0.4067(6) 0.1028(4) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.9922(13) 0.3649(8) 0.0339(5) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.9198 0.3589 0.0055 0.073(18) Uiso 1 1 calc R U . . .
C24 C 1.1097(14) 0.3321(9) 0.0075(5) 0.065(3) Uani 1 1 d . . . . .
H24 H 1.1166 0.3042 -0.0388 0.073(18) Uiso 1 1 calc R U . . .
C25 C 1.2152(14) 0.3407(10) 0.0494(6) 0.072(4) Uani 1 1 d . . . . .
H25 H 1.2943 0.3191 0.0313 0.073(18) Uiso 1 1 calc R U . . .
C26 C 1.2068(12) 0.3795(10) 0.1157(6) 0.064(3) Uani 1 1 d . . . . .
H26 H 1.2797 0.3828 0.1440 0.073(18) Uiso 1 1 calc R U . . .
O31 O 1.2389(6) 0.5285(5) 0.4298(3) 0.0402(14) Uani 1 1 d . . . . .
C32 C 1.1370(8) 0.5072(6) 0.3918(3) 0.0311(17) Uani 1 1 d D . . . .
N33 N 1.1194(5) 0.5679(5) 0.3303(3) 0.0346(16) Uani 1 1 d D . . . .
C34 C 1.2303(7) 0.6501(7) 0.3183(5) 0.0374(19) Uani 1 1 d D . . . .
C35 C 1.3030(10) 0.6250(9) 0.3897(5) 0.052(3) Uani 1 1 d . . . . .
H351 H 1.3907 0.6041 0.3797 0.08(3) Uiso 1 1 calc R U . . .
H352 H 1.3024 0.6941 0.4174 0.08(3) Uiso 1 1 calc R U . . .
C36 C 1.1847(8) 0.7779(7) 0.3093(5) 0.041(2) Uani 1 1 d . . . . .
H361 H 1.2567 0.8301 0.3016 0.062(13) Uiso 1 1 calc R U . . .
H362 H 1.1294 0.7895 0.2676 0.062(13) Uiso 1 1 calc R U . . .
H363 H 1.1391 0.7951 0.3530 0.062(13) Uiso 1 1 calc R U . . .
C37 C 1.3096(9) 0.6205(8) 0.2538(5) 0.045(2) Uani 1 1 d . . . . .
H371 H 1.3803 0.6744 0.2471 0.062(13) Uiso 1 1 calc R U . . .
H372 H 1.3408 0.5406 0.2628 0.062(13) Uiso 1 1 calc R U . . .
H373 H 1.2586 0.6274 0.2102 0.062(13) Uiso 1 1 calc R U . . .
O41 O 0.920(2) 0.4049(15) 0.3226(6) 0.047(3) Uani 0.795(3) 1 d D . P A 1
C41 C 0.9612(8) 0.3642(6) 0.3892(3) 0.0329(17) Uani 1 1 d D . . . .
C42 C 1.0614(8) 0.4095(7) 0.4265(4) 0.0329(18) Uani 1 1 d . . . . .
C43 C 1.0899(8) 0.3619(7) 0.4975(5) 0.0390(19) Uani 1 1 d . . . . .
H43 H 1.1514 0.3975 0.5244 0.056(15) Uiso 1 1 calc R U . . .
C44 C 1.0275(11) 0.2624(8) 0.5280(5) 0.051(2) Uani 1 1 d . . . . .
H44 H 1.0515 0.2263 0.5739 0.056(15) Uiso 1 1 calc R U . . .
C45 C 0.9302(10) 0.2164(8) 0.4910(5) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.8854 0.1510 0.5128 0.056(15) Uiso 1 1 calc R U . . .
C46 C 0.8986(8) 0.2643(7) 0.4239(5) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.8327 0.2304 0.3994 0.056(15) Uiso 1 1 calc R U . . .
Re2 Re 0.51887(12) 0.04533(11) 0.23810(7) 0.0264(2) Uani 0.5817(19) 1 d D . P B
3
O2 O 0.4983(13) 0.1771(8) 0.1925(7) 0.0358(12) Uani 0.5817(19) 1 d D . P B 3
Cl2 Cl 0.6534(4) 0.1297(3) 0.3241(2) 0.0366(9) Uani 0.5817(19) 1 d D . P B 3
Re4 Re 0.53035(19) 0.04471(16) 0.26299(8) 0.0264(2) Uani 0.4183(19) 1 d D . P B
4
O4 O 0.6247(16) 0.1369(13) 0.3013(10) 0.0366(9) Uani 0.4183(19) 1 d D . P B 4
Cl4 Cl 0.4693(6) 0.1932(4) 0.1674(3) 0.0358(12) Uani 0.4183(19) 1 d D . P B 4
O63 O 0.571(11) -0.110(4) 0.308(2) 0.060(2) Uani 0.4183(19) 1 d D . P B 4
O83 O 0.428(4) -0.055(6) 0.1993(16) 0.053(6) Uani 0.4183(19) 1 d D . P B 4
O51 O 0.2598(6) 0.0282(5) 0.4242(3) 0.0460(15) Uani 1 1 d . . . . .
C52 C 0.3614(8) 0.0036(6) 0.3844(4) 0.0347(18) Uani 1 1 d D . . . .
N53 N 0.3705(5) 0.0625(5) 0.3216(3) 0.0362(16) Uani 1 1 d D . . . .
C54 C 0.2626(7) 0.1474(6) 0.3119(5) 0.041(2) Uani 1 1 d D . . . .
C55 C 0.1837(10) 0.1116(9) 0.3806(6) 0.063(3) Uani 1 1 d . . . . .
H551 H 0.1649 0.1801 0.4070 0.08(3) Uiso 1 1 calc R U . . .
H552 H 0.1041 0.0757 0.3679 0.08(3) Uiso 1 1 calc R U . . .
C56 C 0.1902(10) 0.1253(9) 0.2440(6) 0.059(3) Uani 1 1 d . . . . .
H561 H 0.1204 0.1802 0.2378 0.070(14) Uiso 1 1 calc R U . . .
H562 H 0.2458 0.1361 0.2017 0.070(14) Uiso 1 1 calc R U . . .
H563 H 0.1579 0.0455 0.2491 0.070(14) Uiso 1 1 calc R U . . .
C57 C 0.3093(9) 0.2726(7) 0.3105(5) 0.040(2) Uani 1 1 d . . . . .
H571 H 0.2384 0.3262 0.3042 0.070(14) Uiso 1 1 calc R U . . .
H572 H 0.3509 0.2830 0.3561 0.070(14) Uiso 1 1 calc R U . . .
H573 H 0.3685 0.2889 0.2702 0.070(14) Uiso 1 1 calc R U . . .
O61 O 0.562(7) -0.098(3) 0.3081(13) 0.060(2) Uani 0.5817(19) 1 d D . P B 3
C61 C 0.5370(8) -0.1371(6) 0.3781(4) 0.0375(19) Uani 1 1 d D . . . .
C62 C 0.4416(7) -0.0877(7) 0.4187(4) 0.0330(18) Uani 1 1 d . . . . .
C63 C 0.4185(9) -0.1327(8) 0.4907(5) 0.044(2) Uani 1 1 d . . . . .
H63 H 0.3553 -0.0987 0.5182 0.058(15) Uiso 1 1 calc R U . . .
C64 C 0.4875(10) -0.2272(9) 0.5225(6) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.4720 -0.2572 0.5712 0.058(15) Uiso 1 1 calc R U . . .
C65 C 0.5788(9) -0.2759(8) 0.4814(6) 0.051(3) Uani 1 1 d . . . . .
H65 H 0.6252 -0.3405 0.5026 0.058(15) Uiso 1 1 calc R U . . .
C66 C 0.6041(9) -0.2340(7) 0.4113(6) 0.048(2) Uani 1 1 d . . . . .
H66 H 0.6670 -0.2698 0.3847 0.058(15) Uiso 1 1 calc R U . . .
O71 O 0.7432(8) -0.0874(6) 0.0805(4) 0.061(2) Uani 1 1 d . . . . .
C72 C 0.6429(10) -0.0625(7) 0.1200(4) 0.047(2) Uani 1 1 d D . . . .
N73 N 0.6623(5) -0.0070(5) 0.1761(3) 0.0379(17) Uani 1 1 d D . . . .
C74 C 0.8020(6) 0.0124(8) 0.1808(6) 0.049(2) Uani 1 1 d D . . . .
C75 C 0.8516(12) -0.0432(11) 0.1140(7) 0.076(4) Uani 1 1 d . . . . .
H751 H 0.8951 0.0155 0.0802 0.11(4) Uiso 1 1 calc R U . . .
H752 H 0.9106 -0.1071 0.1285 0.11(4) Uiso 1 1 calc R U . . .
C76 C 0.8524(10) -0.0509(9) 0.2510(6) 0.064(3) Uani 1 1 d . . . . .
H761 H 0.9425 -0.0379 0.2535 0.062(13) Uiso 1 1 calc R U . . .
H762 H 0.8108 -0.0209 0.2926 0.062(13) Uiso 1 1 calc R U . . .
H763 H 0.8360 -0.1345 0.2518 0.062(13) Uiso 1 1 calc R U . . .
C77 C 0.8310(9) 0.1439(8) 0.1737(6) 0.056(3) Uani 1 1 d . . . . .
H771 H 0.9213 0.1556 0.1769 0.062(13) Uiso 1 1 calc R U . . .
H772 H 0.8014 0.1796 0.1270 0.062(13) Uiso 1 1 calc R U . . .
H773 H 0.7886 0.1801 0.2128 0.062(13) Uiso 1 1 calc R U . . .
O81 O 0.395(3) -0.052(4) 0.1983(12) 0.053(6) Uani 0.5817(19) 1 d D . P B 3
C81 C 0.4134(12) -0.0932(8) 0.1330(5) 0.065(3) Uani 1 1 d D . . . .
C82 C 0.5234(11) -0.0990(7) 0.0921(5) 0.051(3) Uani 1 1 d . . . . .
C83 C 0.5190(15) -0.1451(9) 0.0242(6) 0.072(4) Uani 1 1 d . . . . .
H83 H 0.5930 -0.1467 -0.0043 0.11(3) Uiso 1 1 calc R U . . .
C84 C 0.4089(17) -0.1881(11) -0.0014(7) 0.085(4) Uani 1 1 d . . . . .
H84 H 0.4076 -0.2219 -0.0459 0.11(3) Uiso 1 1 calc R U . . .
C85 C 0.3006(17) -0.1806(13) 0.0397(8) 0.090(4) Uani 1 1 d . . . . .
H85 H 0.2243 -0.2082 0.0222 0.11(3) Uiso 1 1 calc R U . . .
C86 C 0.3011(12) -0.1349(10) 0.1039(7) 0.069(3) Uani 1 1 d . . . . .
H86 H 0.2250 -0.1304 0.1303 0.11(3) 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 1.682(6) . yes
Re1 Cl1 2.440(2) . yes
Re1 N13 2.203(5) . yes
Re1 O21 2.056(7) . yes
Re1 N33 2.058(5) . yes
Re1 O41 1.944(7) . yes
Re3 O3 1.682(7) . ?
Re3 O23 1.940(9) . ?
Re3 N13 2.039(5) . ?
Re3 O43 2.059(8) . ?
Re3 N33 2.246(5) . ?
Re3 Cl3 2.439(3) . ?
O23 C21 1.357(8) . ?
O43 C41 1.361(7) . ?
O11 C12 1.338(11) . ?
O11 C15 1.449(15) . ?
C12 N13 1.291(6) . ?
C12 C22 1.458(13) . ?
N13 C14 1.511(6) . ?
C14 C17 1.515(13) . ?
C14 C16 1.542(11) . ?
C14 C15 1.549(14) . ?
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 1.360(7) . ?
C21 C22 1.395(13) . ?
C21 C26 1.424(14) . ?
C22 C23 1.416(12) . ?
C23 C24 1.411(18) . ?
C23 H23 0.95 . ?
C24 C25 1.390(19) . ?
C24 H24 0.95 . ?
C25 C26 1.355(15) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
O31 C32 1.343(10) . ?
O31 C35 1.448(10) . ?
C32 N33 1.296(6) . ?
C32 C42 1.481(10) . ?
N33 C34 1.522(6) . ?
C34 C37 1.528(12) . ?
C34 C36 1.548(12) . ?
C34 C35 1.549(12) . ?
C35 H351 0.99 . ?
C35 H352 0.99 . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
O41 C41 1.360(7) . ?
C41 C42 1.413(11) . ?
C41 C46 1.430(11) . ?
C42 C43 1.415(11) . ?
C43 C44 1.398(13) . ?
C43 H43 0.95 . ?
C44 C45 1.389(15) . ?
C44 H44 0.95 . ?
C45 C46 1.360(13) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
Re2 O2 1.683(6) . yes
Re2 Cl2 2.438(2) . yes
Re2 N53 2.231(5) . yes
Re2 O61 2.057(8) . yes
Re2 N73 2.037(5) . yes
Re2 O81 1.942(8) . yes
Re4 O4 1.682(7) . ?
Re4 O63 1.942(9) . ?
Re4 N53 2.040(5) . ?
Re4 O83 2.058(8) . ?
Re4 N73 2.258(5) . ?
Re4 Cl4 2.438(2) . ?
O63 C61 1.359(7) . ?
O83 C81 1.360(7) . ?
O51 C52 1.355(10) . ?
O51 C55 1.452(11) . ?
C52 N53 1.295(6) . ?
C52 C62 1.462(11) . ?
N53 C54 1.515(6) . ?
C54 C57 1.529(11) . ?
C54 C56 1.532(14) . ?
C54 C55 1.545(14) . ?
C55 H551 0.99 . ?
C55 H552 0.99 . ?
C56 H561 0.98 . ?
C56 H562 0.98 . ?
C56 H563 0.98 . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
O61 C61 1.359(7) . ?
C61 C62 1.415(11) . ?
C61 C66 1.422(12) . ?
C62 C63 1.407(12) . ?
C63 C64 1.402(13) . ?
C63 H63 0.95 . ?
C64 C65 1.387(14) . ?
C64 H64 0.95 . ?
C65 C66 1.369(14) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
O71 C72 1.342(12) . ?
O71 C75 1.442(16) . ?
C72 N73 1.294(6) . ?
C72 C82 1.464(15) . ?
N73 C74 1.519(6) . ?
C74 C76 1.535(13) . ?
C74 C75 1.543(15) . ?
C74 C77 1.544(12) . ?
C75 H751 0.99 . ?
C75 H752 0.99 . ?
C76 H761 0.98 . ?
C76 H762 0.98 . ?
C76 H763 0.98 . ?
C77 H771 0.98 . ?
C77 H772 0.98 . ?
C77 H773 0.98 . ?
O81 C81 1.359(7) . ?
C81 C82 1.400(16) . ?
C81 C86 1.428(16) . ?
C82 C83 1.419(15) . ?
C83 C84 1.39(2) . ?
C83 H83 0.95 . ?
C84 C85 1.39(2) . ?
C84 H84 0.95 . ?
C85 C86 1.353(19) . ?
C85 H85 0.95 . ?
C86 H86 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 O41 100.0(9) . . ?
O1 Re1 O21 173.2(3) . . yes
O41 Re1 O21 86.6(9) . . ?
O1 Re1 N33 98.0(4) . . ?
O41 Re1 N33 91.5(3) . . ?
O21 Re1 N33 83.4(3) . . ?
O1 Re1 N13 95.9(4) . . ?
O41 Re1 N13 83.7(3) . . ?
O21 Re1 N13 83.0(2) . . ?
N13 Re1 N33 165.9(2) . . yes
O1 Re1 Cl1 91.6(2) . . ?
O41 Re1 Cl1 163.8(6) . . yes
O21 Re1 Cl1 81.6(2) . . ?
N33 Re1 Cl1 98.14(17) . . ?
N13 Re1 Cl1 83.85(18) . . ?
O3 Re3 O23 128.1(11) . . ?
O3 Re3 N13 106.6(10) . . ?
O23 Re3 N13 80.1(10) . . ?
O3 Re3 O43 159(2) . . ?
O23 Re3 O43 70(3) . . ?
N13 Re3 O43 86.8(11) . . ?
O3 Re3 N33 90.3(10) . . ?
O23 Re3 N33 95.8(9) . . ?
N13 Re3 N33 161.5(3) . . ?
O43 Re3 N33 74.9(10) . . ?
O3 Re3 Cl3 87.8(10) . . ?
O23 Re3 Cl3 144.0(6) . . ?
N13 Re3 Cl3 92.7(4) . . ?
O43 Re3 Cl3 75(4) . . ?
N33 Re3 Cl3 80.0(4) . . ?
C21 O23 Re3 111.8(7) . . ?
C41 O43 Re3 147.9(15) . . ?
C12 O11 C15 108.0(7) . . ?
N13 C12 O11 114.0(8) . . ?
N13 C12 C22 128.9(8) . . ?
O11 C12 C22 117.1(7) . . ?
C12 N13 C14 111.8(7) . . yes
C12 N13 Re3 116.5(5) . . ?
C14 N13 Re3 131.1(5) . . ?
C12 N13 Re1 126.3(5) . . yes
C14 N13 Re1 121.8(5) . . yes
N13 C14 C17 112.2(7) . . ?
N13 C14 C16 108.9(6) . . ?
C17 C14 C16 113.8(8) . . ?
N13 C14 C15 98.8(7) . . ?
C17 C14 C15 112.2(9) . . ?
C16 C14 C15 109.8(8) . . ?
O11 C15 C14 106.4(8) . . ?
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 131.1(6) . . yes
O23 C21 C22 105.5(16) . . ?
O21 C21 C22 124.1(8) . . ?
O23 C21 C26 127.1(13) . . ?
O21 C21 C26 116.3(8) . . ?
C22 C21 C26 119.3(8) . . ?
C21 C22 C23 119.2(10) . . ?
C21 C22 C12 121.1(7) . . ?
C23 C22 C12 119.7(9) . . ?
C24 C23 C22 119.9(11) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.7(10) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.9(12) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 120.9(11) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 O31 C35 106.6(6) . . ?
N33 C32 O31 118.7(7) . . ?
N33 C32 C42 128.5(7) . . ?
O31 C32 C42 112.8(6) . . ?
C32 N33 C34 106.5(6) . . yes
C32 N33 Re1 124.0(5) . . yes
C34 N33 Re1 129.5(5) . . yes
C32 N33 Re3 131.2(5) . . ?
C34 N33 Re3 121.4(5) . . ?
N33 C34 C37 110.9(7) . . ?
N33 C34 C36 110.1(6) . . ?
C37 C34 C36 111.9(7) . . ?
N33 C34 C35 102.3(6) . . ?
C37 C34 C35 110.8(8) . . ?
C36 C34 C35 110.5(7) . . ?
O31 C35 C34 105.7(7) . . ?
O31 C35 H351 110.6 . . ?
C34 C35 H351 110.6 . . ?
O31 C35 H352 110.6 . . ?
C34 C35 H352 110.6 . . ?
H351 C35 H352 108.7 . . ?
C34 C36 H361 109.5 . . ?
C34 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C34 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C34 C37 H371 109.5 . . ?
C34 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C34 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C41 O41 Re1 127.5(6) . . yes
O41 C41 C42 126.4(7) . . ?
O43 C41 C42 115.8(18) . . ?
O41 C41 C46 116.4(8) . . ?
O43 C41 C46 126.6(13) . . ?
C42 C41 C46 117.1(7) . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 C32 120.3(7) . . ?
C43 C42 C32 119.5(7) . . ?
C44 C43 C42 119.9(9) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.6(9) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 122.1(9) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
O2 Re2 O81 104.1(17) . . ?
O2 Re2 N73 96.9(6) . . ?
O81 Re2 N73 94.8(8) . . ?
O2 Re2 O61 168.8(15) . . yes
O81 Re2 O61 87(2) . . ?
N73 Re2 O61 85.5(9) . . ?
O2 Re2 N53 96.7(5) . . ?
O81 Re2 N53 82.7(5) . . ?
N53 Re2 N73 166.4(2) . . yes
O61 Re2 N53 81.0(10) . . ?
O2 Re2 Cl2 90.7(5) . . ?
O81 Re2 Cl2 161.3(10) . . yes
N73 Re2 Cl2 94.8(2) . . ?
O61 Re2 Cl2 78.2(15) . . ?
N53 Re2 Cl2 84.1(2) . . ?
O4 Re4 O63 106(3) . . ?
O4 Re4 N53 100.2(8) . . ?
O63 Re4 N53 95(2) . . ?
O4 Re4 O83 170.0(11) . . ?
O63 Re4 O83 80(3) . . ?
N53 Re4 O83 87.1(10) . . ?
O4 Re4 N73 98.7(8) . . ?
O63 Re4 N73 82.6(9) . . ?
N53 Re4 N73 160.7(3) . . ?
O83 Re4 N73 73.7(9) . . ?
O4 Re4 Cl4 92.7(6) . . ?
O63 Re4 Cl4 157.5(13) . . ?
N53 Re4 Cl4 93.4(2) . . ?
O83 Re4 Cl4 80.0(16) . . ?
N73 Re4 Cl4 82.3(2) . . ?
C61 O63 Re4 118.2(7) . . ?
C81 O83 Re4 147.0(13) . . ?
C52 O51 C55 108.0(7) . . ?
N53 C52 O51 115.2(6) . . ?
N53 C52 C62 130.3(7) . . ?
O51 C52 C62 114.5(6) . . ?
C52 N53 C54 109.4(6) . . yes
C52 N53 Re4 117.7(5) . . ?
C54 N53 Re4 132.1(5) . . ?
C52 N53 Re2 126.8(5) . . yes
C54 N53 Re2 123.8(5) . . yes
N53 C54 C57 110.5(7) . . ?
N53 C54 C56 109.5(7) . . ?
C57 C54 C56 112.9(7) . . ?
N53 C54 C55 101.3(6) . . ?
C57 C54 C55 111.5(8) . . ?
C56 C54 C55 110.5(9) . . ?
O51 C55 C54 105.4(7) . . ?
O51 C55 H551 110.7 . . ?
C54 C55 H551 110.7 . . ?
O51 C55 H552 110.7 . . ?
C54 C55 H552 110.7 . . ?
H551 C55 H552 108.8 . . ?
C54 C56 H561 109.5 . . ?
C54 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C54 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C54 C57 H571 109.5 . . ?
C54 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C54 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C61 O61 Re2 137.2(9) . . yes
O61 C61 C62 122.0(15) . . ?
O63 C61 C62 129(2) . . ?
O61 C61 C66 119.6(13) . . ?
O63 C61 C66 113(2) . . ?
C62 C61 C66 118.3(7) . . ?
C63 C62 C61 119.7(7) . . ?
C63 C62 C52 120.0(7) . . ?
C61 C62 C52 120.2(7) . . ?
C64 C63 C62 120.8(9) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 118.7(10) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C66 C65 C64 122.0(9) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C61 120.4(9) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C72 O71 C75 107.7(8) . . ?
N73 C72 O71 117.1(9) . . ?
N73 C72 C82 128.1(9) . . ?
O71 C72 C82 114.7(7) . . ?
C72 N73 C74 107.6(7) . . yes
C72 N73 Re2 121.8(6) . . yes
C74 N73 Re2 130.6(5) . . yes
C72 N73 Re4 131.1(6) . . ?
C74 N73 Re4 121.1(5) . . ?
N73 C74 C76 110.2(7) . . ?
N73 C74 C75 102.0(8) . . ?
C76 C74 C75 111.3(8) . . ?
N73 C74 C77 110.1(7) . . ?
C76 C74 C77 112.5(9) . . ?
C75 C74 C77 110.4(9) . . ?
O71 C75 C74 105.6(8) . . ?
O71 C75 H751 110.6 . . ?
C74 C75 H751 110.6 . . ?
O71 C75 H752 110.6 . . ?
C74 C75 H752 110.6 . . ?
H751 C75 H752 108.7 . . ?
C74 C76 H761 109.5 . . ?
C74 C76 H762 109.5 . . ?
H761 C76 H762 109.5 . . ?
C74 C76 H763 109.5 . . ?
H761 C76 H763 109.5 . . ?
H762 C76 H763 109.5 . . ?
C74 C77 H771 109.5 . . ?
C74 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C74 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
C81 O81 Re2 120.8(8) . . yes
O81 C81 C82 129.7(13) . . ?
O83 C81 C82 115.1(18) . . ?
O81 C81 C86 112.4(12) . . ?
O83 C81 C86 126.9(18) . . ?
C82 C81 C86 117.9(9) . . ?
C81 C82 C83 119.2(11) . . ?
C81 C82 C72 120.7(9) . . ?
C83 C82 C72 120.0(11) . . ?
C84 C83 C82 121.4(14) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 118.5(13) . . ?
C83 C84 H84 120.8 . . ?
C85 C84 H84 120.8 . . ?
C86 C85 C84 121.6(15) . . ?
C86 C85 H85 119.2 . . ?
C84 C85 H85 119.2 . . ?
C85 C86 C81 121.4(14) . . ?
C85 C86 H86 119.3 . . ?
C81 C86 H86 119.3 . . ?

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
C15 O11 C12 N13 -6.0(11) . . . . ?
C15 O11 C12 C22 175.6(8) . . . . ?
O11 C12 N13 C14 -0.2(10) . . . . ?
C22 C12 N13 C14 177.9(8) . . . . ?
O11 C12 N13 Re3 -172.8(6) . . . . ?
C22 C12 N13 Re3 5.3(12) . . . . ?
O11 C12 N13 Re1 -179.2(5) . . . . ?
C22 C12 N13 Re1 -1.0(13) . . . . ?
C12 N13 C14 C17 124.2(9) . . . . ?
Re3 N13 C14 C17 -64.6(10) . . . . ?
Re1 N13 C14 C17 -56.8(9) . . . . ?
C12 N13 C14 C16 -108.8(9) . . . . ?
Re3 N13 C14 C16 62.3(10) . . . . ?
Re1 N13 C14 C16 70.2(9) . . . . ?
C12 N13 C14 C15 5.7(10) . . . . ?
Re3 N13 C14 C15 176.9(7) . . . . ?
Re1 N13 C14 C15 -175.3(6) . . . . ?
C12 O11 C15 C14 9.4(11) . . . . ?
N13 C14 C15 O11 -8.7(10) . . . . ?
C17 C14 C15 O11 -127.2(9) . . . . ?
C16 C14 C15 O11 105.1(8) . . . . ?
Re3 O23 C21 C22 -79.9(18) . . . . ?
Re3 O23 C21 C26 132.1(13) . . . . ?
Re1 O21 C21 C22 -26.6(13) . . . . ?
Re1 O21 C21 C26 159.2(8) . . . . ?
O23 C21 C22 C23 -152.5(8) . . . . ?
O21 C21 C22 C23 -175.5(8) . . . . ?
C26 C21 C22 C23 -1.5(12) . . . . ?
O23 C21 C22 C12 26.6(11) . . . . ?
O21 C21 C22 C12 3.7(12) . . . . ?
C26 C21 C22 C12 177.6(9) . . . . ?
N13 C12 C22 C21 9.8(13) . . . . ?
O11 C12 C22 C21 -172.1(8) . . . . ?
N13 C12 C22 C23 -171.1(9) . . . . ?
O11 C12 C22 C23 7.0(12) . . . . ?
C21 C22 C23 C24 0.3(13) . . . . ?
C12 C22 C23 C24 -178.8(8) . . . . ?
C22 C23 C24 C25 0.2(16) . . . . ?
C23 C24 C25 C26 0.5(19) . . . . ?
C24 C25 C26 C21 -1.7(19) . . . . ?
O23 C21 C26 C25 146.4(16) . . . . ?
O21 C21 C26 C25 176.6(10) . . . . ?
C22 C21 C26 C25 2.2(16) . . . . ?
C35 O31 C32 N33 2.8(10) . . . . ?
C35 O31 C32 C42 180.0(7) . . . . ?
O31 C32 N33 C34 1.2(10) . . . . ?
C42 C32 N33 C34 -175.5(8) . . . . ?
O31 C32 N33 Re1 -179.7(5) . . . . ?
C42 C32 N33 Re1 3.6(12) . . . . ?
O31 C32 N33 Re3 170.2(5) . . . . ?
C42 C32 N33 Re3 -6.5(13) . . . . ?
C32 N33 C34 C37 113.9(8) . . . . ?
Re1 N33 C34 C37 -65.2(9) . . . . ?
Re3 N33 C34 C37 -56.5(8) . . . . ?
C32 N33 C34 C36 -121.8(7) . . . . ?
Re1 N33 C34 C36 59.2(9) . . . . ?
Re3 N33 C34 C36 67.9(8) . . . . ?
C32 N33 C34 C35 -4.3(9) . . . . ?
Re1 N33 C34 C35 176.7(6) . . . . ?
Re3 N33 C34 C35 -174.6(6) . . . . ?
C32 O31 C35 C34 -5.3(10) . . . . ?
N33 C34 C35 O31 5.7(10) . . . . ?
C37 C34 C35 O31 -112.5(8) . . . . ?
C36 C34 C35 O31 122.9(8) . . . . ?
Re1 O41 C41 C42 -9(3) . . . . ?
Re1 O41 C41 C46 172.1(15) . . . . ?
Re3 O43 C41 C42 -16(19) . . . . ?
Re3 O43 C41 C46 172(12) . . . . ?
O41 C41 C42 C43 176.5(17) . . . . ?
O43 C41 C42 C43 -177(6) . . . . ?
C46 C41 C42 C43 -4.7(11) . . . . ?
O41 C41 C42 C32 -3.5(19) . . . . ?
O43 C41 C42 C32 3(6) . . . . ?
C46 C41 C42 C32 175.4(7) . . . . ?
N33 C32 C42 C41 6.1(13) . . . . ?
O31 C32 C42 C41 -170.8(7) . . . . ?
N33 C32 C42 C43 -173.9(8) . . . . ?
O31 C32 C42 C43 9.3(10) . . . . ?
C41 C42 C43 C44 6.5(12) . . . . ?
C32 C42 C43 C44 -173.5(8) . . . . ?
C42 C43 C44 C45 -5.5(14) . . . . ?
C43 C44 C45 C46 2.9(15) . . . . ?
C44 C45 C46 C41 -1.2(14) . . . . ?
O41 C41 C46 C45 -179.0(16) . . . . ?
O43 C41 C46 C45 174(7) . . . . ?
C42 C41 C46 C45 2.1(12) . . . . ?
C55 O51 C52 N53 3.9(10) . . . . ?
C55 O51 C52 C62 -174.6(8) . . . . ?
O51 C52 N53 C54 1.8(10) . . . . ?
C62 C52 N53 C54 180.0(8) . . . . ?
O51 C52 N53 Re4 173.1(5) . . . . ?
C62 C52 N53 Re4 -8.7(12) . . . . ?
O51 C52 N53 Re2 -178.0(5) . . . . ?
C62 C52 N53 Re2 0.2(13) . . . . ?
C52 N53 C54 C57 112.1(8) . . . . ?
Re4 N53 C54 C57 -57.4(10) . . . . ?
Re2 N53 C54 C57 -68.1(9) . . . . ?
C52 N53 C54 C56 -122.9(8) . . . . ?
Re4 N53 C54 C56 67.5(9) . . . . ?
Re2 N53 C54 C56 56.9(9) . . . . ?
C52 N53 C54 C55 -6.2(10) . . . . ?
Re4 N53 C54 C55 -175.8(7) . . . . ?
Re2 N53 C54 C55 173.6(6) . . . . ?
C52 O51 C55 C54 -7.6(11) . . . . ?
N53 C54 C55 O51 8.0(10) . . . . ?
C57 C54 C55 O51 -109.6(8) . . . . ?
C56 C54 C55 O51 124.0(8) . . . . ?
Re2 O61 C61 C62 14(10) . . . . ?
Re2 O61 C61 C66 -169(6) . . . . ?
Re4 O63 C61 C62 24(12) . . . . ?
Re4 O63 C61 C66 -161(5) . . . . ?
O61 C61 C62 C63 179(4) . . . . ?
O63 C61 C62 C63 177(7) . . . . ?
C66 C61 C62 C63 2.0(12) . . . . ?
O61 C61 C62 C52 4(5) . . . . ?
O63 C61 C62 C52 2(7) . . . . ?
C66 C61 C62 C52 -173.4(8) . . . . ?
N53 C52 C62 C63 174.5(8) . . . . ?
O51 C52 C62 C63 -7.3(11) . . . . ?
N53 C52 C62 C61 -10.1(13) . . . . ?
O51 C52 C62 C61 168.1(7) . . . . ?
C61 C62 C63 C64 -1.0(13) . . . . ?
C52 C62 C63 C64 174.4(8) . . . . ?
C62 C63 C64 C65 -0.3(14) . . . . ?
C63 C64 C65 C66 0.6(15) . . . . ?
C64 C65 C66 C61 0.4(15) . . . . ?
O61 C61 C66 C65 -179(4) . . . . ?
O63 C61 C66 C65 -178(6) . . . . ?
C62 C61 C66 C65 -1.7(13) . . . . ?
C75 O71 C72 N73 0.4(11) . . . . ?
C75 O71 C72 C82 178.5(8) . . . . ?
O71 C72 N73 C74 -1.0(10) . . . . ?
C82 C72 N73 C74 -178.7(8) . . . . ?
O71 C72 N73 Re2 176.4(5) . . . . ?
C82 C72 N73 Re2 -1.4(12) . . . . ?
O71 C72 N73 Re4 -175.5(5) . . . . ?
C82 C72 N73 Re4 6.7(13) . . . . ?
C72 N73 C74 C76 -117.2(9) . . . . ?
Re2 N73 C74 C76 65.7(10) . . . . ?
Re4 N73 C74 C76 58.0(9) . . . . ?
C72 N73 C74 C75 1.0(9) . . . . ?
Re2 N73 C74 C75 -176.0(7) . . . . ?
Re4 N73 C74 C75 176.2(6) . . . . ?
C72 N73 C74 C77 118.2(9) . . . . ?
Re2 N73 C74 C77 -58.9(11) . . . . ?
Re4 N73 C74 C77 -66.6(9) . . . . ?
C72 O71 C75 C74 0.3(11) . . . . ?
N73 C74 C75 O71 -0.8(10) . . . . ?
C76 C74 C75 O71 116.7(9) . . . . ?
C77 C74 C75 O71 -117.7(9) . . . . ?
Re2 O81 C81 C82 16(5) . . . . ?
Re2 O81 C81 C86 -164(3) . . . . ?
Re4 O83 C81 C82 28(11) . . . . ?
Re4 O83 C81 C86 -157(7) . . . . ?
O81 C81 C82 C83 -179(3) . . . . ?
O83 C81 C82 C83 176(4) . . . . ?
C86 C81 C82 C83 0.1(13) . . . . ?
O81 C81 C82 C72 3(3) . . . . ?
O83 C81 C82 C72 -2(4) . . . . ?
C86 C81 C82 C72 -177.4(9) . . . . ?
N73 C72 C82 C81 -11.1(14) . . . . ?
O71 C72 C82 C81 171.1(8) . . . . ?
N73 C72 C82 C83 171.4(9) . . . . ?
O71 C72 C82 C83 -6.4(11) . . . . ?
C81 C82 C83 C84 -2.1(14) . . . . ?
C72 C82 C83 C84 175.4(9) . . . . ?
C82 C83 C84 C85 2.7(17) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C84 C85 C86 C81 -1(2) . . . . ?
O81 C81 C86 C85 -179(3) . . . . ?
O83 C81 C86 C85 -174(4) . . . . ?
C82 C81 C86 C85 1.2(17) . . . . ?

_refine_diff_density_max         1.997
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.144

_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_JS82G
_database_code_depnum_ccdc_archive 'CCDC 1895410'
loop_
_audit_author_name
_audit_author_address
'Ferdinand Belaj'
;University of Graz
Austria
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H12 Cl3 N O3 Re, C16 H36 N'
_chemical_formula_sum            'C27 H48 Cl3 N2 O3 Re'
_chemical_formula_weight         741.22

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.3673(17)
_cell_length_b                   17.062(3)
_cell_length_c                   17.831(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.518(8)
_cell_angle_gamma                90
_cell_volume                     3153.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1198
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      24.48

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.137
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.337
_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            32901
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_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             12182
_reflns_number_gt                10180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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)'

# start Validation Reply Form
_vrf_STRVA01_JS82G               
;
PROBLEM: Flack test results are ambiguous.
RESPONSE:
 The absolute configuration was established by anomalous dispersion effects in
 the diffraction measurements on the crystal. Since racemic twinning was
 detected a twin matrix (-1 0 0 / 0 -1 0 / 0 0 -1) was applied and a scale
 factor was refined [0.354(10)] between the two unequal components
 (TWIN, BASF of SHELXL).
;
_vrf_PLAT033_JS82G               
;
PROBLEM: Flack x Value Deviates > 3.0 * sigma from Zero .......... 0.354 Note
RESPONSE: see above.
;
# 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)+(0.0717P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.354(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12182
_refine_ls_number_parameters     660
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.42275(3) 0.46504(3) 0.52227(2) 0.02247(12) Uani 1 1 d . . . . .
O1 O 0.3962(7) 0.4955(4) 0.6107(4) 0.0214(17) Uani 1 1 d . . . . .
Cl1 Cl 0.4314(3) 0.32915(19) 0.55237(18) 0.0356(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6521(2) 0.4648(3) 0.52384(12) 0.0261(5) Uani 1 1 d . . . . .
Cl3 Cl 0.4140(3) 0.59696(16) 0.47248(16) 0.0257(6) Uani 1 1 d . . . . .
O11 O 0.0293(6) 0.4557(7) 0.4350(4) 0.0298(18) Uani 1 1 d . . . . .
C12 C 0.1596(9) 0.4626(10) 0.4343(5) 0.026(2) Uani 1 1 d . . . . .
N13 N 0.2160(8) 0.4582(8) 0.5002(4) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.1180(9) 0.4654(10) 0.5579(5) 0.027(2) Uani 1 1 d . . . . .
C15 C -0.0057(10) 0.4441(6) 0.5116(6) 0.027(3) Uani 1 1 d . . . . .
H151 H -0.0309 0.3890 0.5205 0.03(2) Uiso 1 1 calc R U . . .
H152 H -0.0782 0.4787 0.5248 0.03(2) Uiso 1 1 calc R U . . .
C16 C 0.1390(11) 0.4087(8) 0.6239(7) 0.032(3) Uani 1 1 d . . . . .
H161 H 0.0709 0.4164 0.6602 0.04(2) Uiso 1 1 calc R U . . .
H162 H 0.1363 0.3547 0.6054 0.04(2) Uiso 1 1 calc R U . . .
H163 H 0.2233 0.4189 0.6481 0.04(2) Uiso 1 1 calc R U . . .
C17 C 0.1101(11) 0.5492(8) 0.5861(8) 0.035(3) Uani 1 1 d . . . . .
H171 H 0.0443 0.5527 0.6245 0.08(3) Uiso 1 1 calc R U . . .
H172 H 0.1939 0.5649 0.6079 0.08(3) Uiso 1 1 calc R U . . .
H173 H 0.0868 0.5841 0.5442 0.08(3) Uiso 1 1 calc R U . . .
O21 O 0.4259(8) 0.4314(4) 0.4143(4) 0.0276(18) Uani 1 1 d . . . . .
C21 C 0.3525(10) 0.4489(6) 0.3547(6) 0.025(3) Uani 1 1 d . . . . .
C22 C 0.2181(9) 0.4597(10) 0.3602(5) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.1375(9) 0.4737(8) 0.2969(6) 0.024(2) Uani 1 1 d . . . . .
H23 H 0.0475 0.4815 0.3023 0.036(16) Uiso 1 1 calc R U . . .
C24 C 0.1914(9) 0.4761(6) 0.2266(6) 0.020(2) Uani 1 1 d . . . . .
H24 H 0.1383 0.4846 0.1831 0.036(16) Uiso 1 1 calc R U . . .
C25 C 0.3247(8) 0.4658(9) 0.2202(5) 0.0224(19) Uani 1 1 d . . . . .
H25 H 0.3617 0.4674 0.1721 0.036(16) Uiso 1 1 calc R U . . .
C26 C 0.4037(9) 0.4533(8) 0.2830(6) 0.022(2) Uani 1 1 d . . . . .
H26 H 0.4940 0.4476 0.2773 0.036(16) Uiso 1 1 calc R U . . .
Re2 Re 0.54785(3) 0.46322(3) 1.02183(2) 0.02259(12) Uani 1 1 d . . . . .
O2 O 0.5740(7) 0.4912(4) 1.1124(4) 0.0238(17) Uani 1 1 d . . . . .
Cl4 Cl 0.5727(3) 0.59591(17) 0.97663(16) 0.0287(6) Uani 1 1 d . . . . .
Cl5 Cl 0.3182(2) 0.4761(3) 1.01663(15) 0.0296(9) Uani 1 1 d . . . . .
Cl6 Cl 0.5215(3) 0.32802(18) 1.04728(18) 0.0349(7) Uani 1 1 d . . . . .
O31 O 0.9398(7) 0.4473(5) 0.9483(4) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.8084(9) 0.4548(9) 0.9443(6) 0.025(3) Uani 1 1 d . . . . .
N33 N 0.7523(8) 0.4479(5) 1.0078(5) 0.024(2) Uani 1 1 d . . . . .
C34 C 0.8526(10) 0.4476(7) 1.0697(6) 0.028(3) Uani 1 1 d . . . . .
C35 C 0.9720(11) 0.4238(7) 1.0241(6) 0.026(2) Uani 1 1 d . . . . .
H351 H 1.0504 0.4513 1.0430 0.04(2) Uiso 1 1 calc R U . . .
H352 H 0.9869 0.3666 1.0270 0.04(2) Uiso 1 1 calc R U . . .
C36 C 0.8658(13) 0.5311(7) 1.1009(7) 0.033(3) Uani 1 1 d . . . . .
H361 H 0.9313 0.5318 1.1416 0.04(2) Uiso 1 1 calc R U . . .
H362 H 0.8918 0.5667 1.0609 0.04(2) Uiso 1 1 calc R U . . .
H363 H 0.7828 0.5482 1.1203 0.04(2) Uiso 1 1 calc R U . . .
C37 C 0.8254(12) 0.3875(8) 1.1304(7) 0.036(3) Uani 1 1 d . . . . .
H371 H 0.8938 0.3898 1.1694 0.05(2) Uiso 1 1 calc R U . . .
H372 H 0.7421 0.3992 1.1527 0.05(2) Uiso 1 1 calc R U . . .
H373 H 0.8228 0.3350 1.1083 0.05(2) Uiso 1 1 calc R U . . .
O41 O 0.5450(8) 0.4347(4) 0.9127(4) 0.0266(18) Uani 1 1 d . . . . .
C41 C 0.6186(10) 0.4464(6) 0.8562(6) 0.022(3) Uani 1 1 d . . . . .
C42 C 0.7525(8) 0.4597(9) 0.8686(5) 0.0227(19) Uani 1 1 d . . . . .
C43 C 0.8341(9) 0.4680(10) 0.8075(6) 0.032(2) Uani 1 1 d . . . . .
H43 H 0.9250 0.4686 0.8156 0.037(16) Uiso 1 1 calc R U . . .
C44 C 0.7819(9) 0.4752(7) 0.7352(5) 0.022(2) Uani 1 1 d . . . . .
H44 H 0.8359 0.4864 0.6943 0.037(16) Uiso 1 1 calc R U . . .
C45 C 0.6482(9) 0.4658(9) 0.7233(5) 0.024(2) Uani 1 1 d . . . . .
H45 H 0.6123 0.4673 0.6738 0.037(16) Uiso 1 1 calc R U . . .
C46 C 0.5691(9) 0.4545(8) 0.7830(6) 0.024(2) Uani 1 1 d . . . . .
H46 H 0.4784 0.4522 0.7742 0.037(16) Uiso 1 1 calc R U . . .
N5 N 0.5142(9) 0.7084(6) 0.7176(5) 0.027(2) Uani 1 1 d . . . . .
C51 C 0.6061(12) 0.7512(7) 0.7730(7) 0.030(3) Uani 1 1 d . . . . .
H511 H 0.5543 0.7762 0.8123 0.045(6) Uiso 1 1 calc R U . . .
H512 H 0.6508 0.7934 0.7459 0.045(6) Uiso 1 1 calc R U . . .
C52 C 0.7087(12) 0.6976(8) 0.8113(7) 0.036(3) Uani 1 1 d . . . . .
H521 H 0.6661 0.6566 0.8413 0.045(6) Uiso 1 1 calc R U . . .
H522 H 0.7612 0.6716 0.7730 0.045(6) Uiso 1 1 calc R U . . .
C53 C 0.7942(13) 0.7487(9) 0.8621(8) 0.045(3) Uani 1 1 d . . . . .
H531 H 0.7415 0.7735 0.9010 0.045(6) Uiso 1 1 calc R U . . .
H532 H 0.8337 0.7908 0.8321 0.045(6) Uiso 1 1 calc R U . . .
C54 C 0.9001(15) 0.6988(9) 0.8994(9) 0.054(4) Uani 1 1 d . . . . .
H541 H 0.9548 0.7320 0.9319 0.065(10) Uiso 1 1 calc R U . . .
H542 H 0.8608 0.6576 0.9295 0.065(10) Uiso 1 1 calc R U . . .
H543 H 0.9528 0.6749 0.8608 0.065(10) Uiso 1 1 calc R U . . .
C55 C 0.5924(12) 0.6677(7) 0.6577(7) 0.031(3) Uani 1 1 d . . . . .
H551 H 0.5318 0.6449 0.6199 0.045(6) Uiso 1 1 calc R U . . .
H552 H 0.6408 0.6238 0.6815 0.045(6) Uiso 1 1 calc R U . . .
C56 C 0.6880(13) 0.7201(9) 0.6174(7) 0.040(3) Uani 1 1 d . . . . .
H561 H 0.7515 0.7426 0.6539 0.045(6) Uiso 1 1 calc R U . . .
H562 H 0.6418 0.7638 0.5918 0.045(6) Uiso 1 1 calc R U . . .
C57 C 0.7567(13) 0.6692(8) 0.5599(8) 0.042(3) Uani 1 1 d . . . . .
H571 H 0.6924 0.6490 0.5227 0.045(6) Uiso 1 1 calc R U . . .
H572 H 0.7970 0.6238 0.5858 0.045(6) Uiso 1 1 calc R U . . .
C58 C 0.8609(13) 0.7153(9) 0.5189(8) 0.044(3) Uani 1 1 d . . . . .
H581 H 0.9024 0.6808 0.4828 0.065(10) Uiso 1 1 calc R U . . .
H582 H 0.8211 0.7598 0.4923 0.065(10) Uiso 1 1 calc R U . . .
H583 H 0.9257 0.7345 0.5554 0.065(10) Uiso 1 1 calc R U . . .
C61 C 0.4241(12) 0.7688(7) 0.6809(7) 0.030(3) Uani 1 1 d . . . . .
H611 H 0.4777 0.8105 0.6589 0.045(6) Uiso 1 1 calc R U . . .
H612 H 0.3730 0.7933 0.7207 0.045(6) Uiso 1 1 calc R U . . .
C62 C 0.3301(11) 0.7388(7) 0.6195(7) 0.029(3) Uani 1 1 d . . . . .
H621 H 0.2904 0.6892 0.6360 0.045(6) Uiso 1 1 calc R U . . .
H622 H 0.3777 0.7282 0.5732 0.045(6) Uiso 1 1 calc R U . . .
C63 C 0.2232(12) 0.8001(8) 0.6029(7) 0.037(3) Uani 1 1 d . . . . .
H631 H 0.2629 0.8526 0.5980 0.045(6) Uiso 1 1 calc R U . . .
H632 H 0.1789 0.7873 0.5546 0.045(6) Uiso 1 1 calc R U . . .
C64 C 0.1240(13) 0.8022(8) 0.6651(8) 0.043(3) Uani 1 1 d . . . . .
H641 H 0.0578 0.8415 0.6529 0.065(10) Uiso 1 1 calc R U . . .
H642 H 0.0834 0.7506 0.6694 0.065(10) Uiso 1 1 calc R U . . .
H643 H 0.1674 0.8158 0.7129 0.065(10) Uiso 1 1 calc R U . . .
C65 C 0.4363(12) 0.6441(8) 0.7551(7) 0.033(3) Uani 1 1 d . . . . .
H651 H 0.3932 0.6121 0.7155 0.045(6) Uiso 1 1 calc R U . . .
H652 H 0.4968 0.6094 0.7833 0.045(6) Uiso 1 1 calc R U . . .
C66 C 0.3348(14) 0.6731(7) 0.8083(7) 0.036(3) Uani 1 1 d . . . . .
H661 H 0.2660 0.7012 0.7797 0.045(6) Uiso 1 1 calc R U . . .
H662 H 0.3744 0.7100 0.8450 0.045(6) Uiso 1 1 calc R U . . .
C67 C 0.2760(11) 0.6030(8) 0.8501(7) 0.034(3) Uani 1 1 d . . . . .
H671 H 0.3463 0.5739 0.8764 0.045(6) Uiso 1 1 calc R U . . .
H672 H 0.2173 0.6232 0.8885 0.045(6) Uiso 1 1 calc R U . . .
C68 C 0.2010(13) 0.5461(8) 0.7990(9) 0.046(4) Uani 1 1 d . . . . .
H681 H 0.1665 0.5033 0.8291 0.065(10) Uiso 1 1 calc R U . . .
H682 H 0.1296 0.5740 0.7736 0.065(10) Uiso 1 1 calc R U . . .
H683 H 0.2587 0.5247 0.7615 0.065(10) Uiso 1 1 calc R U . . .
N7 N 0.5065(9) 0.2092(6) 0.7867(6) 0.027(2) Uani 1 1 d . . . . .
C71 C 0.5907(13) 0.2544(8) 0.7315(7) 0.035(3) Uani 1 1 d . . . . .
H711 H 0.5346 0.2749 0.6902 0.045(6) Uiso 1 1 calc R U . . .
H712 H 0.6298 0.2999 0.7580 0.045(6) Uiso 1 1 calc R U . . .
C72 C 0.6976(14) 0.2061(9) 0.6979(8) 0.047(4) Uani 1 1 d . . . . .
H721 H 0.6602 0.1641 0.6659 0.045(6) Uiso 1 1 calc R U . . .
H722 H 0.7509 0.1816 0.7383 0.045(6) Uiso 1 1 calc R U . . .
C73 C 0.7815(12) 0.2612(8) 0.6507(8) 0.040(3) Uani 1 1 d . . . . .
H731 H 0.7273 0.2848 0.6101 0.045(6) Uiso 1 1 calc R U . . .
H732 H 0.8153 0.3042 0.6829 0.045(6) Uiso 1 1 calc R U . . .
C74 C 0.8939(14) 0.2177(9) 0.6165(8) 0.048(4) Uani 1 1 d . . . . .
H741 H 0.9448 0.2544 0.5870 0.065(10) Uiso 1 1 calc R U . . .
H742 H 0.9485 0.1951 0.6566 0.065(10) Uiso 1 1 calc R U . . .
H743 H 0.8606 0.1757 0.5838 0.065(10) Uiso 1 1 calc R U . . .
C75 C 0.5920(12) 0.1758(7) 0.8511(7) 0.033(3) Uani 1 1 d . . . . .
H751 H 0.5357 0.1509 0.8883 0.045(6) Uiso 1 1 calc R U . . .
H752 H 0.6480 0.1344 0.8306 0.045(6) Uiso 1 1 calc R U . . .
C76 C 0.6773(13) 0.2365(8) 0.8916(8) 0.039(3) Uani 1 1 d . . . . .
H761 H 0.6232 0.2808 0.9078 0.045(6) Uiso 1 1 calc R U . . .
H762 H 0.7412 0.2572 0.8563 0.045(6) Uiso 1 1 calc R U . . .
C77 C 0.7491(12) 0.2012(8) 0.9607(7) 0.040(3) Uani 1 1 d . . . . .
H771 H 0.7844 0.2440 0.9926 0.045(6) Uiso 1 1 calc R U . . .
H772 H 0.6878 0.1706 0.9907 0.045(6) Uiso 1 1 calc R U . . .
C78 C 0.8593(13) 0.1479(9) 0.9363(8) 0.045(3) Uani 1 1 d . . . . .
H781 H 0.9036 0.1261 0.9808 0.065(10) Uiso 1 1 calc R U . . .
H782 H 0.8241 0.1051 0.9053 0.065(10) Uiso 1 1 calc R U . . .
H783 H 0.9205 0.1784 0.9072 0.065(10) Uiso 1 1 calc R U . . .
C81 C 0.4076(12) 0.2678(8) 0.8154(7) 0.032(3) Uani 1 1 d . . . . .
H811 H 0.4546 0.3118 0.8398 0.045(6) Uiso 1 1 calc R U . . .
H812 H 0.3583 0.2894 0.7718 0.045(6) Uiso 1 1 calc R U . . .
C82 C 0.3122(12) 0.2343(7) 0.8709(7) 0.035(3) Uani 1 1 d . . . . .
H821 H 0.2705 0.1871 0.8488 0.045(6) Uiso 1 1 calc R U . . .
H822 H 0.3595 0.2182 0.9173 0.045(6) Uiso 1 1 calc R U . . .
C83 C 0.2090(13) 0.2938(9) 0.8902(8) 0.045(3) Uani 1 1 d . . . . .
H831 H 0.2509 0.3441 0.9042 0.045(6) Uiso 1 1 calc R U . . .
H832 H 0.1617 0.2749 0.9342 0.045(6) Uiso 1 1 calc R U . . .
C84 C 0.1137(13) 0.3076(9) 0.8251(9) 0.052(4) Uani 1 1 d . . . . .
H841 H 0.0491 0.3462 0.8399 0.065(10) Uiso 1 1 calc R U . . .
H842 H 0.1599 0.3274 0.7818 0.065(10) Uiso 1 1 calc R U . . .
H843 H 0.0707 0.2582 0.8118 0.065(10) Uiso 1 1 calc R U . . .
C85 C 0.4438(12) 0.1384(8) 0.7494(7) 0.035(3) Uani 1 1 d . . . . .
H851 H 0.4016 0.1070 0.7885 0.045(6) Uiso 1 1 calc R U . . .
H852 H 0.5124 0.1056 0.7280 0.045(6) Uiso 1 1 calc R U . . .
C86 C 0.3421(15) 0.1569(9) 0.6862(8) 0.044(3) Uani 1 1 d . . . . .
H861 H 0.2673 0.1837 0.7081 0.045(6) Uiso 1 1 calc R U . . .
H862 H 0.3804 0.1928 0.6493 0.045(6) Uiso 1 1 calc R U . . .
C87 C 0.2961(13) 0.0830(7) 0.6463(7) 0.037(3) Uani 1 1 d . . . . .
H871 H 0.2380 0.0977 0.6037 0.045(6) Uiso 1 1 calc R U . . .
H872 H 0.3714 0.0555 0.6258 0.045(6) Uiso 1 1 calc R U . . .
C88 C 0.2254(13) 0.0276(8) 0.6973(8) 0.045(3) Uani 1 1 d . . . . .
H881 H 0.1980 -0.0189 0.6689 0.065(10) Uiso 1 1 calc R U . . .
H882 H 0.2830 0.0118 0.7391 0.065(10) Uiso 1 1 calc R U . . .
H883 H 0.1495 0.0541 0.7170 0.065(10) 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 1.690(7) . yes
Re1 Cl1 2.381(3) . yes
Re1 Cl2 2.377(2) . yes
Re1 Cl3 2.420(3) . yes
Re1 N13 2.172(8) . yes
Re1 O21 2.011(8) . yes
O11 C12 1.357(11) . ?
O11 C15 1.437(13) . ?
C12 N13 1.301(12) . ?
C12 C22 1.468(13) . ?
N13 C14 1.471(12) . ?
C14 C17 1.52(2) . ?
C14 C16 1.533(17) . ?
C14 C15 1.549(14) . ?
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 1.325(13) . yes
C21 C26 1.398(14) . ?
C21 C22 1.412(13) . ?
C22 C23 1.407(13) . ?
C23 C24 1.387(14) . ?
C23 H23 0.95 . ?
C24 C25 1.401(12) . ?
C24 H24 0.95 . ?
C25 C26 1.386(14) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
Re2 O2 1.699(7) . yes
Re2 Cl4 2.419(3) . yes
Re2 Cl5 2.390(3) . yes
Re2 Cl6 2.368(3) . yes
Re2 N33 2.157(9) . yes
Re2 O41 2.005(8) . yes
O31 C32 1.369(12) . ?
O31 C35 1.440(14) . ?
C32 N33 1.291(13) . ?
C32 C42 1.458(14) . ?
N33 C34 1.496(14) . ?
C34 C37 1.523(16) . ?
C34 C36 1.535(16) . ?
C34 C35 1.553(15) . ?
C35 H351 0.99 . ?
C35 H352 0.99 . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
O41 C41 1.296(13) . yes
C41 C46 1.396(14) . ?
C41 C42 1.418(13) . ?
C42 C43 1.404(13) . ?
C43 C44 1.391(14) . ?
C43 H43 0.95 . ?
C44 C45 1.406(13) . ?
C44 H44 0.95 . ?
C45 C46 1.374(14) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N5 C55 1.525(15) . ?
N5 C65 1.527(16) . ?
N5 C61 1.528(15) . ?
N5 C51 1.539(15) . ?
C51 C52 1.548(16) . ?
C51 H511 0.99 . ?
C51 H512 0.99 . ?
C52 C53 1.524(18) . ?
C52 H521 0.99 . ?
C52 H522 0.99 . ?
C53 C54 1.53(2) . ?
C53 H531 0.99 . ?
C53 H532 0.99 . ?
C54 H541 0.98 . ?
C54 H542 0.98 . ?
C54 H543 0.98 . ?
C55 C56 1.529(18) . ?
C55 H551 0.99 . ?
C55 H552 0.99 . ?
C56 C57 1.533(18) . ?
C56 H561 0.99 . ?
C56 H562 0.99 . ?
C57 C58 1.537(17) . ?
C57 H571 0.99 . ?
C57 H572 0.99 . ?
C58 H581 0.98 . ?
C58 H582 0.98 . ?
C58 H583 0.98 . ?
C61 C62 1.534(16) . ?
C61 H611 0.99 . ?
C61 H612 0.99 . ?
C62 C63 1.547(16) . ?
C62 H621 0.99 . ?
C62 H622 0.99 . ?
C63 C64 1.533(19) . ?
C63 H631 0.99 . ?
C63 H632 0.99 . ?
C64 H641 0.98 . ?
C64 H642 0.98 . ?
C64 H643 0.98 . ?
C65 C66 1.518(17) . ?
C65 H651 0.99 . ?
C65 H652 0.99 . ?
C66 C67 1.542(17) . ?
C66 H661 0.99 . ?
C66 H662 0.99 . ?
C67 C68 1.529(18) . ?
C67 H671 0.99 . ?
C67 H672 0.99 . ?
C68 H681 0.98 . ?
C68 H682 0.98 . ?
C68 H683 0.98 . ?
N7 C85 1.516(16) . ?
N7 C81 1.530(15) . ?
N7 C71 1.541(15) . ?
N7 C75 1.542(15) . ?
C71 C72 1.516(18) . ?
C71 H711 0.99 . ?
C71 H712 0.99 . ?
C72 C73 1.545(19) . ?
C72 H721 0.99 . ?
C72 H722 0.99 . ?
C73 C74 1.522(18) . ?
C73 H731 0.99 . ?
C73 H732 0.99 . ?
C74 H741 0.98 . ?
C74 H742 0.98 . ?
C74 H743 0.98 . ?
C75 C76 1.530(18) . ?
C75 H751 0.99 . ?
C75 H752 0.99 . ?
C76 C77 1.545(18) . ?
C76 H761 0.99 . ?
C76 H762 0.99 . ?
C77 C78 1.532(17) . ?
C77 H771 0.99 . ?
C77 H772 0.99 . ?
C78 H781 0.98 . ?
C78 H782 0.98 . ?
C78 H783 0.98 . ?
C81 C82 1.529(17) . ?
C81 H811 0.99 . ?
C81 H812 0.99 . ?
C82 C83 1.522(17) . ?
C82 H821 0.99 . ?
C82 H822 0.99 . ?
C83 C84 1.52(2) . ?
C83 H831 0.99 . ?
C83 H832 0.99 . ?
C84 H841 0.98 . ?
C84 H842 0.98 . ?
C84 H843 0.98 . ?
C85 C86 1.556(18) . ?
C85 H851 0.99 . ?
C85 H852 0.99 . ?
C86 C87 1.518(17) . ?
C86 H861 0.99 . ?
C86 H862 0.99 . ?
C87 C88 1.513(18) . ?
C87 H871 0.99 . ?
C87 H872 0.99 . ?
C88 H881 0.98 . ?
C88 H882 0.98 . ?
C88 H883 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 171.4(3) . . yes
O1 Re1 N13 90.1(3) . . ?
O21 Re1 N13 81.5(3) . . ?
O1 Re1 Cl2 100.2(2) . . ?
O21 Re1 Cl2 88.2(2) . . ?
N13 Re1 Cl2 169.7(2) . . yes
O1 Re1 Cl1 95.4(3) . . ?
O21 Re1 Cl1 86.4(2) . . ?
N13 Re1 Cl1 91.1(4) . . ?
Cl2 Re1 Cl1 87.94(16) . . ?
O1 Re1 Cl3 92.9(3) . . ?
O21 Re1 Cl3 85.2(2) . . ?
N13 Re1 Cl3 87.5(4) . . ?
Cl2 Re1 Cl3 91.93(15) . . ?
Cl1 Re1 Cl3 171.51(10) . . yes
C12 O11 C15 107.3(7) . . ?
N13 C12 O11 114.2(8) . . ?
N13 C12 C22 128.6(9) . . ?
O11 C12 C22 116.1(8) . . ?
C12 N13 C14 109.0(8) . . yes
C12 N13 Re1 125.3(6) . . yes
C14 N13 Re1 124.4(6) . . yes
N13 C14 C17 110.8(11) . . ?
N13 C14 C16 113.4(11) . . ?
C17 C14 C16 110.3(10) . . ?
N13 C14 C15 100.6(8) . . ?
C17 C14 C15 110.3(10) . . ?
C16 C14 C15 111.1(10) . . ?
O11 C15 C14 104.4(8) . . ?
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 132.9(7) . . yes
O21 C21 C26 121.4(9) . . ?
O21 C21 C22 121.4(9) . . ?
C26 C21 C22 117.1(9) . . ?
C23 C22 C21 122.2(9) . . ?
C23 C22 C12 117.7(8) . . ?
C21 C22 C12 119.9(8) . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.4(9) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.1(9) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 121.1(9) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O2 Re2 O41 171.3(3) . . yes
O2 Re2 N33 90.7(3) . . ?
O41 Re2 N33 81.2(3) . . ?
O2 Re2 Cl6 96.2(3) . . ?
O41 Re2 Cl6 87.2(2) . . ?
N33 Re2 Cl6 91.3(3) . . ?
O2 Re2 Cl5 98.3(3) . . ?
O41 Re2 Cl5 89.8(2) . . ?
N33 Re2 Cl5 171.0(2) . . yes
Cl6 Re2 Cl5 88.67(13) . . ?
O2 Re2 Cl4 92.2(3) . . ?
O41 Re2 Cl4 84.4(2) . . ?
N33 Re2 Cl4 87.8(3) . . ?
Cl4 Re2 Cl6 171.59(11) . . yes
Cl5 Re2 Cl4 90.92(12) . . ?
C32 O31 C35 106.2(8) . . ?
N33 C32 O31 114.6(9) . . ?
N33 C32 C42 129.8(9) . . ?
O31 C32 C42 115.1(8) . . ?
C32 N33 C34 109.1(9) . . yes
C32 N33 Re2 123.9(7) . . yes
C34 N33 Re2 125.5(7) . . yes
N33 C34 C37 112.9(9) . . ?
N33 C34 C36 108.5(9) . . ?
C37 C34 C36 112.5(10) . . ?
N33 C34 C35 99.4(8) . . ?
C37 C34 C35 111.2(10) . . ?
C36 C34 C35 111.6(9) . . ?
O31 C35 C34 104.5(9) . . ?
O31 C35 H351 110.8 . . ?
C34 C35 H351 110.8 . . ?
O31 C35 H352 110.8 . . ?
C34 C35 H352 110.8 . . ?
H351 C35 H352 108.9 . . ?
C34 C36 H361 109.5 . . ?
C34 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C34 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C34 C37 H371 109.5 . . ?
C34 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C34 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C41 O41 Re2 136.4(7) . . yes
O41 C41 C46 122.2(9) . . ?
O41 C41 C42 119.8(9) . . ?
C46 C41 C42 117.6(9) . . ?
C43 C42 C41 120.1(9) . . ?
C43 C42 C32 119.4(8) . . ?
C41 C42 C32 119.9(9) . . ?
C44 C43 C42 120.1(9) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 119.1(9) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 120.4(9) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 121.7(9) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C55 N5 C65 106.0(9) . . ?
C55 N5 C61 109.7(9) . . ?
C65 N5 C61 110.4(9) . . ?
C55 N5 C51 109.6(9) . . ?
C65 N5 C51 112.7(9) . . ?
C61 N5 C51 108.4(9) . . ?
N5 C51 C52 114.1(9) . . ?
N5 C51 H511 108.7 . . ?
C52 C51 H511 108.7 . . ?
N5 C51 H512 108.7 . . ?
C52 C51 H512 108.7 . . ?
H511 C51 H512 107.6 . . ?
C53 C52 C51 107.8(11) . . ?
C53 C52 H521 110.1 . . ?
C51 C52 H521 110.1 . . ?
C53 C52 H522 110.1 . . ?
C51 C52 H522 110.1 . . ?
H521 C52 H522 108.5 . . ?
C52 C53 C54 109.9(12) . . ?
C52 C53 H531 109.7 . . ?
C54 C53 H531 109.7 . . ?
C52 C53 H532 109.7 . . ?
C54 C53 H532 109.7 . . ?
H531 C53 H532 108.2 . . ?
C53 C54 H541 109.5 . . ?
C53 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C53 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
N5 C55 C56 115.2(10) . . ?
N5 C55 H551 108.5 . . ?
C56 C55 H551 108.5 . . ?
N5 C55 H552 108.5 . . ?
C56 C55 H552 108.5 . . ?
H551 C55 H552 107.5 . . ?
C55 C56 C57 107.5(11) . . ?
C55 C56 H561 110.2 . . ?
C57 C56 H561 110.2 . . ?
C55 C56 H562 110.2 . . ?
C57 C56 H562 110.2 . . ?
H561 C56 H562 108.5 . . ?
C56 C57 C58 112.0(11) . . ?
C56 C57 H571 109.2 . . ?
C58 C57 H571 109.2 . . ?
C56 C57 H572 109.2 . . ?
C58 C57 H572 109.2 . . ?
H571 C57 H572 107.9 . . ?
C57 C58 H581 109.5 . . ?
C57 C58 H582 109.5 . . ?
H581 C58 H582 109.5 . . ?
C57 C58 H583 109.5 . . ?
H581 C58 H583 109.5 . . ?
H582 C58 H583 109.5 . . ?
N5 C61 C62 116.8(9) . . ?
N5 C61 H611 108.1 . . ?
C62 C61 H611 108.1 . . ?
N5 C61 H612 108.1 . . ?
C62 C61 H612 108.1 . . ?
H611 C61 H612 107.3 . . ?
C61 C62 C63 110.5(10) . . ?
C61 C62 H621 109.6 . . ?
C63 C62 H621 109.6 . . ?
C61 C62 H622 109.6 . . ?
C63 C62 H622 109.6 . . ?
H621 C62 H622 108.1 . . ?
C64 C63 C62 111.6(10) . . ?
C64 C63 H631 109.3 . . ?
C62 C63 H631 109.3 . . ?
C64 C63 H632 109.3 . . ?
C62 C63 H632 109.3 . . ?
H631 C63 H632 108.0 . . ?
C63 C64 H641 109.5 . . ?
C63 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C63 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?
C66 C65 N5 115.0(11) . . ?
C66 C65 H651 108.5 . . ?
N5 C65 H651 108.5 . . ?
C66 C65 H652 108.5 . . ?
N5 C65 H652 108.5 . . ?
H651 C65 H652 107.5 . . ?
C65 C66 C67 109.8(11) . . ?
C65 C66 H661 109.7 . . ?
C67 C66 H661 109.7 . . ?
C65 C66 H662 109.7 . . ?
C67 C66 H662 109.7 . . ?
H661 C66 H662 108.2 . . ?
C68 C67 C66 113.9(10) . . ?
C68 C67 H671 108.8 . . ?
C66 C67 H671 108.8 . . ?
C68 C67 H672 108.8 . . ?
C66 C67 H672 108.8 . . ?
H671 C67 H672 107.7 . . ?
C67 C68 H681 109.5 . . ?
C67 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C67 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C85 N7 C81 112.6(9) . . ?
C85 N7 C71 111.3(9) . . ?
C81 N7 C71 106.4(9) . . ?
C85 N7 C75 105.3(9) . . ?
C81 N7 C75 111.7(9) . . ?
C71 N7 C75 109.7(9) . . ?
C72 C71 N7 114.4(10) . . ?
C72 C71 H711 108.7 . . ?
N7 C71 H711 108.7 . . ?
C72 C71 H712 108.7 . . ?
N7 C71 H712 108.7 . . ?
H711 C71 H712 107.6 . . ?
C71 C72 C73 108.2(12) . . ?
C71 C72 H721 110.1 . . ?
C73 C72 H721 110.1 . . ?
C71 C72 H722 110.1 . . ?
C73 C72 H722 110.1 . . ?
H721 C72 H722 108.4 . . ?
C74 C73 C72 111.7(12) . . ?
C74 C73 H731 109.3 . . ?
C72 C73 H731 109.3 . . ?
C74 C73 H732 109.3 . . ?
C72 C73 H732 109.3 . . ?
H731 C73 H732 107.9 . . ?
C73 C74 H741 109.5 . . ?
C73 C74 H742 109.5 . . ?
H741 C74 H742 109.5 . . ?
C73 C74 H743 109.5 . . ?
H741 C74 H743 109.5 . . ?
H742 C74 H743 109.5 . . ?
C76 C75 N7 114.6(10) . . ?
C76 C75 H751 108.6 . . ?
N7 C75 H751 108.6 . . ?
C76 C75 H752 108.6 . . ?
N7 C75 H752 108.6 . . ?
H751 C75 H752 107.6 . . ?
C75 C76 C77 111.9(11) . . ?
C75 C76 H761 109.2 . . ?
C77 C76 H761 109.2 . . ?
C75 C76 H762 109.2 . . ?
C77 C76 H762 109.2 . . ?
H761 C76 H762 107.9 . . ?
C78 C77 C76 110.6(11) . . ?
C78 C77 H771 109.5 . . ?
C76 C77 H771 109.5 . . ?
C78 C77 H772 109.5 . . ?
C76 C77 H772 109.5 . . ?
H771 C77 H772 108.1 . . ?
C77 C78 H781 109.5 . . ?
C77 C78 H782 109.5 . . ?
H781 C78 H782 109.5 . . ?
C77 C78 H783 109.5 . . ?
H781 C78 H783 109.5 . . ?
H782 C78 H783 109.5 . . ?
C82 C81 N7 115.0(10) . . ?
C82 C81 H811 108.5 . . ?
N7 C81 H811 108.5 . . ?
C82 C81 H812 108.5 . . ?
N7 C81 H812 108.5 . . ?
H811 C81 H812 107.5 . . ?
C83 C82 C81 111.6(11) . . ?
C83 C82 H821 109.3 . . ?
C81 C82 H821 109.3 . . ?
C83 C82 H822 109.3 . . ?
C81 C82 H822 109.3 . . ?
H821 C82 H822 108.0 . . ?
C82 C83 C84 112.1(11) . . ?
C82 C83 H831 109.2 . . ?
C84 C83 H831 109.2 . . ?
C82 C83 H832 109.2 . . ?
C84 C83 H832 109.2 . . ?
H831 C83 H832 107.9 . . ?
C83 C84 H841 109.5 . . ?
C83 C84 H842 109.5 . . ?
H841 C84 H842 109.5 . . ?
C83 C84 H843 109.5 . . ?
H841 C84 H843 109.5 . . ?
H842 C84 H843 109.5 . . ?
N7 C85 C86 115.5(11) . . ?
N7 C85 H851 108.4 . . ?
C86 C85 H851 108.4 . . ?
N7 C85 H852 108.4 . . ?
C86 C85 H852 108.4 . . ?
H851 C85 H852 107.5 . . ?
C87 C86 C85 111.7(12) . . ?
C87 C86 H861 109.3 . . ?
C85 C86 H861 109.3 . . ?
C87 C86 H862 109.3 . . ?
C85 C86 H862 109.3 . . ?
H861 C86 H862 107.9 . . ?
C88 C87 C86 112.9(11) . . ?
C88 C87 H871 109.0 . . ?
C86 C87 H871 109.0 . . ?
C88 C87 H872 109.0 . . ?
C86 C87 H872 109.0 . . ?
H871 C87 H872 107.8 . . ?
C87 C88 H881 109.5 . . ?
C87 C88 H882 109.5 . . ?
H881 C88 H882 109.5 . . ?
C87 C88 H883 109.5 . . ?
H881 C88 H883 109.5 . . ?
H882 C88 H883 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 -0.8(18) . . . . ?
C15 O11 C12 C22 168.6(14) . . . . ?
O11 C12 N13 C14 -13.3(19) . . . . ?
C22 C12 N13 C14 178.9(17) . . . . ?
O11 C12 N13 Re1 179.2(10) . . . . ?
C22 C12 N13 Re1 11(3) . . . . ?
C12 N13 C14 C17 -96.6(14) . . . . ?
Re1 N13 C14 C17 71.1(13) . . . . ?
C12 N13 C14 C16 138.7(13) . . . . ?
Re1 N13 C14 C16 -53.7(16) . . . . ?
C12 N13 C14 C15 20.0(16) . . . . ?
Re1 N13 C14 C15 -172.3(9) . . . . ?
C12 O11 C15 C14 13.5(14) . . . . ?
N13 C14 C15 O11 -19.7(13) . . . . ?
C17 C14 C15 O11 97.4(11) . . . . ?
C16 C14 C15 O11 -140.0(10) . . . . ?
Re1 O21 C21 C26 146.5(9) . . . . ?
Re1 O21 C21 C22 -36.9(16) . . . . ?
O21 C21 C22 C23 -176.2(12) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
O21 C21 C22 C12 9(2) . . . . ?
C26 C21 C22 C12 -174.7(14) . . . . ?
N13 C12 C22 C23 -173.7(16) . . . . ?
O11 C12 C22 C23 19(2) . . . . ?
N13 C12 C22 C21 2(3) . . . . ?
O11 C12 C22 C21 -165.9(13) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C12 C22 C23 C24 176.1(13) . . . . ?
C22 C23 C24 C25 -1.1(19) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
O21 C21 C26 C25 175.2(12) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
C35 O31 C32 N33 7.1(15) . . . . ?
C35 O31 C32 C42 -165.9(12) . . . . ?
O31 C32 N33 C34 9.9(16) . . . . ?
C42 C32 N33 C34 -178.4(15) . . . . ?
O31 C32 N33 Re2 176.3(8) . . . . ?
C42 C32 N33 Re2 -12(2) . . . . ?
C32 N33 C34 C37 -138.6(11) . . . . ?
Re2 N33 C34 C37 55.2(12) . . . . ?
C32 N33 C34 C36 95.9(12) . . . . ?
Re2 N33 C34 C36 -70.2(11) . . . . ?
C32 N33 C34 C35 -20.7(12) . . . . ?
Re2 N33 C34 C35 173.1(7) . . . . ?
C32 O31 C35 C34 -19.9(12) . . . . ?
N33 C34 C35 O31 23.9(10) . . . . ?
C37 C34 C35 O31 143.1(9) . . . . ?
C36 C34 C35 O31 -90.4(10) . . . . ?
Re2 O41 C41 C46 -147.6(10) . . . . ?
Re2 O41 C41 C42 25.7(16) . . . . ?
O41 C41 C42 C43 176.4(13) . . . . ?
C46 C41 C42 C43 -10(2) . . . . ?
O41 C41 C42 C32 4.3(19) . . . . ?
C46 C41 C42 C32 177.9(13) . . . . ?
N33 C32 C42 C43 179.3(16) . . . . ?
O31 C32 C42 C43 -9(2) . . . . ?
N33 C32 C42 C41 -9(2) . . . . ?
O31 C32 C42 C41 163.1(12) . . . . ?
C41 C42 C43 C44 10(2) . . . . ?
C32 C42 C43 C44 -178.0(14) . . . . ?
C42 C43 C44 C45 -7(2) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C44 C45 C46 C41 -5(2) . . . . ?
O41 C41 C46 C45 -179.1(12) . . . . ?
C42 C41 C46 C45 8(2) . . . . ?
C55 N5 C51 C52 -56.9(13) . . . . ?
C65 N5 C51 C52 60.8(13) . . . . ?
C61 N5 C51 C52 -176.7(10) . . . . ?
N5 C51 C52 C53 178.1(10) . . . . ?
C51 C52 C53 C54 -178.2(12) . . . . yes
C65 N5 C55 C56 -174.6(10) . . . . ?
C61 N5 C55 C56 66.2(13) . . . . ?
C51 N5 C55 C56 -52.8(13) . . . . ?
N5 C55 C56 C57 -180.0(10) . . . . ?
C55 C56 C57 C58 -176.8(11) . . . . yes
C55 N5 C61 C62 56.5(13) . . . . ?
C65 N5 C61 C62 -60.0(13) . . . . ?
C51 N5 C61 C62 176.1(11) . . . . ?
N5 C61 C62 C63 165.1(10) . . . . ?
C61 C62 C63 C64 -74.9(14) . . . . yes
C55 N5 C65 C66 -170.6(10) . . . . ?
C61 N5 C65 C66 -51.8(13) . . . . ?
C51 N5 C65 C66 69.6(13) . . . . ?
N5 C65 C66 C67 -172.5(10) . . . . ?
C65 C66 C67 C68 -64.8(14) . . . . yes
C85 N7 C71 C72 -58.3(14) . . . . ?
C81 N7 C71 C72 178.7(11) . . . . ?
C75 N7 C71 C72 57.8(13) . . . . ?
N7 C71 C72 C73 -174.3(11) . . . . ?
C71 C72 C73 C74 178.4(12) . . . . yes
C85 N7 C75 C76 173.4(11) . . . . ?
C81 N7 C75 C76 -64.1(13) . . . . ?
C71 N7 C75 C76 53.6(13) . . . . ?
N7 C75 C76 C77 173.8(10) . . . . ?
C75 C76 C77 C78 73.9(15) . . . . yes
C85 N7 C81 C82 57.2(14) . . . . ?
C71 N7 C81 C82 179.3(11) . . . . ?
C75 N7 C81 C82 -61.1(13) . . . . ?
N7 C81 C82 C83 -174.0(11) . . . . ?
C81 C82 C83 C84 71.6(15) . . . . yes
C81 N7 C85 C86 52.9(14) . . . . ?
C71 N7 C85 C86 -66.5(13) . . . . ?
C75 N7 C85 C86 174.8(10) . . . . ?
N7 C85 C86 C87 173.5(10) . . . . ?
C85 C86 C87 C88 64.0(15) . . . . yes

_refine_diff_density_max         1.641
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.165

_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_BB13
_database_code_depnum_ccdc_archive 'CCDC 1562678'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-6-methoxyphenolato]-oxo-rhenium(V)
_chemical_name_common            
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-6-methoxyphenolato]-oxo-rhenium(V)
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cl N2 O7 Re'
_chemical_formula_sum            'C24 H28 Cl N2 O7 Re'
_chemical_formula_weight         678.13

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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'

_cell_length_a                   9.9571(3)
_cell_length_b                   11.4206(4)
_cell_length_c                   21.6403(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.0099(11)
_cell_angle_gamma                90
_cell_volume                     2460.47(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.48

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.095
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_T_max  0.604
_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            27783
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11405
_reflns_number_gt                10924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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 absolute configuration was established by anomalous dispersion effects in
 the diffraction measurements on the crystal.
 Since racemic twinning was detected a twin matrix (-1 0 0 / 0 -1 0 / 0 0 -1)
 was applied and a scale factor was refined [0.416(10)] between the two
 unequal components (TWIN, BASF instruction of SHELXL).
 
 The asymmetric unit consists of two molecules. In one molecule the
 cis-chloro-oxo-rhenium(V) group was disordered over two orientations and
 refined with site occupation factors of 0.590(6) and 0.410(6), respectively.
 In this fragment the same anisotropic displacement parameters were used
 for atoms whose positions are close together (EADP instruction of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same group 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 phenyl group
 (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 X-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
 
 The structure is only approximately centrosymmetric: A refinement in the
 centrosymmetric space group P21/n (Z = 4, only one molecule in the asymmetric
 unit) resulted in an R value R1 of 8.16% [instead of 2.33%] and much higher
 difference peaks of up to 6.73 eÅ⁻³ [instead of 1.78 eÅ⁻³ in the
 non-centrosymmetric space group Pn] caused by the inequalities in the
 cis-chloro-oxo-rhenium(V) groups of the two molecules of the asymmetric unit.
;

# start Validation Reply Form
_vrf_PLAT171_BB13                
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 2 Report
RESPONSE:
 The asymmetric unit consists of two molecules. In one molecule the
 cis-chloro-oxo-rhenium(V) group was disordered over two orientations and
 refined with site occupation factors of 0.590(6) and 0.410(6), respectively.
 In this fragment the same anisotropic displacement parameters were used
 for atoms whose positions are close together (EADP instruction of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
;
_vrf_PLAT111_BB13                
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry ..... 97 %Fit
RESPONSE: see below.
;
_vrf_PLAT113_BB13                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group ..... P21/n Check
RESPONSE:
 The structure is only approximately centrosymmetric: A refinement in the
 centrosymmetric space group P21/n (Z = 4, only one molecule in the asymmetric
 unit) resulted in an R value R1 of 8.16% [instead of 2.33%] and much higher
 difference peaks of up to 6.73 e/A**3 [instead of 1.78 e/A**3 in the
 non-centrosymmetric space group Pn] caused by the inequalities in the
 cis-chloro-oxo-rhenium(V) groups of the two molecules of the asymmetric unit.
;
# 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)+4.7806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881; 5471 Friedel pairs'
_refine_ls_abs_structure_Flack   0.416(10)
_refine_ls_number_reflns         11405
_refine_ls_number_parameters     671
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.73854(2) 0.50401(2) 0.57031(2) 0.02195(6) Uani 1 1 d . . . . .
O1 O 0.6860(6) 0.4468(5) 0.4987(3) 0.0328(11) Uani 1 1 d . . . . .
Cl1 Cl 0.9703(3) 0.4912(2) 0.54234(19) 0.0388(7) Uani 1 1 d . . . . .
O11 O 0.7727(7) 0.8754(5) 0.5514(3) 0.0452(18) Uani 1 1 d . . . . .
C12 C 0.7914(8) 0.7687(7) 0.5764(4) 0.0280(17) Uani 1 1 d . . . . .
N13 N 0.7468(7) 0.6817(6) 0.5427(3) 0.0284(14) Uani 1 1 d . . . . .
C14 C 0.6870(9) 0.7266(9) 0.4822(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.7127(14) 0.8582(10) 0.4904(6) 0.069(4) Uani 1 1 d . . . . .
H151 H 0.7740 0.8867 0.4582 0.09(3) Uiso 1 1 calc R U . . .
H152 H 0.6271 0.9020 0.4867 0.09(3) Uiso 1 1 calc R U . . .
C16 C 0.5378(10) 0.6974(11) 0.4785(5) 0.056(3) Uani 1 1 d . . . . .
H161 H 0.4952 0.7421 0.4448 0.06(2) Uiso 1 1 calc R U . . .
H162 H 0.4957 0.7178 0.5177 0.06(2) Uiso 1 1 calc R U . . .
H163 H 0.5264 0.6134 0.4707 0.06(2) Uiso 1 1 calc R U . . .
C17 C 0.7651(15) 0.6783(11) 0.4299(6) 0.069(3) Uani 1 1 d . . . . .
H171 H 0.7588 0.5926 0.4301 0.073(19) Uiso 1 1 calc R U . . .
H172 H 0.8594 0.7017 0.4346 0.073(19) Uiso 1 1 calc R U . . .
H173 H 0.7284 0.7087 0.3908 0.073(19) Uiso 1 1 calc R U . . .
O21 O 0.8064(6) 0.5650(4) 0.6509(2) 0.0247(11) Uani 1 1 d . . . . .
C21 C 0.8597(7) 0.6626(5) 0.6718(3) 0.0205(14) Uani 1 1 d . . . . .
C22 C 0.8528(8) 0.7671(6) 0.6373(4) 0.0223(16) Uani 1 1 d . . . . .
C23 C 0.9088(9) 0.8710(6) 0.6620(4) 0.0329(18) Uani 1 1 d . . . . .
H23 H 0.9066 0.9412 0.6385 0.025(12) Uiso 1 1 calc R U . . .
C24 C 0.9667(10) 0.8701(6) 0.7204(4) 0.037(2) Uani 1 1 d . . . . .
H24 H 1.0024 0.9406 0.7373 0.025(12) Uiso 1 1 calc R U . . .
C25 C 0.9732(9) 0.7685(6) 0.7545(4) 0.0298(17) Uani 1 1 d . . . . .
H25 H 1.0139 0.7695 0.7945 0.025(12) Uiso 1 1 calc R U . . .
C26 C 0.9213(8) 0.6648(6) 0.7311(4) 0.0220(14) Uani 1 1 d . . . . .
O26 O 0.9286(5) 0.5592(4) 0.7607(2) 0.0256(11) Uani 1 1 d . . . . .
C27 C 1.0047(9) 0.5565(8) 0.8176(4) 0.033(2) Uani 1 1 d . . . . .
H271 H 1.0980 0.5784 0.8097 0.027(13) Uiso 1 1 calc R U . . .
H272 H 1.0021 0.4774 0.8351 0.027(13) Uiso 1 1 calc R U . . .
H273 H 0.9659 0.6119 0.8469 0.027(13) Uiso 1 1 calc R U . . .
O31 O 0.6251(6) 0.2220(4) 0.6857(3) 0.0273(11) Uani 1 1 d . . . . .
C32 C 0.6182(8) 0.3241(6) 0.6552(4) 0.0199(15) Uani 1 1 d . . . . .
N33 N 0.7185(6) 0.3470(5) 0.6195(3) 0.0208(12) Uani 1 1 d . . . . .
C34 C 0.8179(8) 0.2494(7) 0.6246(4) 0.0266(17) Uani 1 1 d . . . . .
C35 C 0.7416(9) 0.1582(7) 0.6632(4) 0.0333(19) Uani 1 1 d . . . . .
H351 H 0.7133 0.0907 0.6374 0.05(2) Uiso 1 1 calc R U . . .
H352 H 0.7982 0.1295 0.6981 0.05(2) Uiso 1 1 calc R U . . .
C36 C 0.9432(8) 0.2919(7) 0.6600(4) 0.0274(16) Uani 1 1 d . . . . .
H361 H 0.9900 0.3503 0.6352 0.029(13) Uiso 1 1 calc R U . . .
H362 H 1.0031 0.2254 0.6683 0.029(13) Uiso 1 1 calc R U . . .
H363 H 0.9166 0.3272 0.6992 0.029(13) Uiso 1 1 calc R U . . .
C37 C 0.8481(9) 0.2023(7) 0.5611(4) 0.0308(17) Uani 1 1 d . . . . .
H371 H 0.7637 0.1842 0.5392 0.036(14) Uiso 1 1 calc R U . . .
H372 H 0.9023 0.1310 0.5651 0.036(14) Uiso 1 1 calc R U . . .
H373 H 0.8978 0.2613 0.5379 0.036(14) Uiso 1 1 calc R U . . .
O41 O 0.5544(6) 0.5498(5) 0.5966(2) 0.0256(11) Uani 1 1 d . . . . .
C41 C 0.4720(9) 0.4966(5) 0.6335(6) 0.021(2) Uani 1 1 d . . . . .
C42 C 0.4956(7) 0.3916(6) 0.6651(4) 0.0199(13) Uani 1 1 d . . . . .
C43 C 0.3983(8) 0.3451(7) 0.7065(4) 0.0235(16) Uani 1 1 d . . . . .
H43 H 0.4158 0.2746 0.7286 0.017(10) Uiso 1 1 calc R U . . .
C44 C 0.2790(9) 0.4042(7) 0.7139(4) 0.0274(17) Uani 1 1 d . . . . .
H44 H 0.2154 0.3751 0.7423 0.017(10) Uiso 1 1 calc R U . . .
C45 C 0.2493(10) 0.5063(6) 0.6803(5) 0.026(2) Uani 1 1 d . . . . .
H45 H 0.1642 0.5430 0.6842 0.017(10) Uiso 1 1 calc R U . . .
C46 C 0.3439(7) 0.5531(6) 0.6418(3) 0.0226(14) Uani 1 1 d . . . . .
O46 O 0.3286(6) 0.6541(5) 0.6089(3) 0.0278(11) Uani 1 1 d . . . . .
C47 C 0.2051(9) 0.7169(7) 0.6153(4) 0.0328(18) Uani 1 1 d . . . . .
H471 H 0.1297 0.6661 0.6034 0.027(12) Uiso 1 1 calc R U . . .
H472 H 0.2056 0.7860 0.5885 0.027(12) Uiso 1 1 calc R U . . .
H473 H 0.1957 0.7414 0.6584 0.027(12) Uiso 1 1 calc R U . . .
Re2 Re 0.76149(2) 0.98360(2) 0.92967(2) 0.02492(7) Uani 1 1 d . . . . .
O2 O 0.8129(12) 1.0453(10) 0.9986(5) 0.0312(10) Uani 0.590(6) 1 d . . P A 1
Cl2 Cl 0.5344(4) 1.0006(3) 0.9566(3) 0.0277(10) Uani 0.590(6) 1 d . . P A 1
O3 O 0.6018(13) 1.0023(11) 0.9561(5) 0.0277(10) Uani 0.410(6) 1 d . . P A 2
Cl3 Cl 0.8586(5) 1.0525(4) 1.01947(19) 0.0312(10) Uani 0.410(6) 1 d . . P A 2
O51 O 0.7356(7) 0.6128(5) 0.9434(3) 0.0366(15) Uani 1 1 d . . . . .
C52 C 0.7159(8) 0.7216(6) 0.9212(4) 0.0262(17) Uani 1 1 d . . . . .
N53 N 0.7563(6) 0.8068(6) 0.9541(3) 0.0248(13) Uani 1 1 d . . . . .
C54 C 0.8166(9) 0.7556(8) 1.0127(4) 0.033(2) Uani 1 1 d . . . . .
C55 C 0.8005(11) 0.6239(9) 1.0033(5) 0.049(2) Uani 1 1 d . . . . .
H551 H 0.8891 0.5844 1.0039 0.06(2) Uiso 1 1 calc R U . . .
H552 H 0.7444 0.5894 1.0359 0.06(2) Uiso 1 1 calc R U . . .
C56 C 0.9658(10) 0.7891(11) 1.0199(5) 0.054(3) Uani 1 1 d . . . . .
H561 H 0.9742 0.8746 1.0216 0.06(2) Uiso 1 1 calc R U . . .
H562 H 1.0156 0.7590 0.9847 0.06(2) Uiso 1 1 calc R U . . .
H563 H 1.0026 0.7552 1.0582 0.06(2) Uiso 1 1 calc R U . . .
C57 C 0.7387(13) 0.8001(9) 1.0695(5) 0.049(2) Uani 1 1 d . . . . .
H571 H 0.6419 0.7928 1.0614 0.047(15) Uiso 1 1 calc R U . . .
H572 H 0.7612 0.8824 1.0772 0.047(15) Uiso 1 1 calc R U . . .
H573 H 0.7638 0.7532 1.1058 0.047(15) Uiso 1 1 calc R U . . .
O61 O 0.6964(6) 0.9297(5) 0.8467(3) 0.0268(13) Uani 1 1 d . . . . .
C61 C 0.6442(7) 0.8287(6) 0.8270(3) 0.0199(14) Uani 1 1 d . . . . .
C62 C 0.6490(9) 0.7247(6) 0.8602(4) 0.0243(17) Uani 1 1 d . . . . .
C63 C 0.5927(9) 0.6218(6) 0.8356(4) 0.0310(17) Uani 1 1 d . . . . .
H63 H 0.5959 0.5515 0.8591 0.040(15) Uiso 1 1 calc R U . . .
C64 C 0.5336(10) 0.6219(6) 0.7786(4) 0.0342(19) Uani 1 1 d . . . . .
H64 H 0.4957 0.5518 0.7624 0.040(15) Uiso 1 1 calc R U . . .
C65 C 0.5283(9) 0.7265(6) 0.7431(4) 0.0288(17) Uani 1 1 d . . . . .
H65 H 0.4896 0.7257 0.7027 0.040(15) Uiso 1 1 calc R U . . .
C66 C 0.5789(8) 0.8286(6) 0.7672(3) 0.0232(15) Uani 1 1 d . . . . .
O66 O 0.5708(6) 0.9352(4) 0.7385(2) 0.0249(11) Uani 1 1 d . . . . .
C67 C 0.4919(9) 0.9395(9) 0.6820(3) 0.029(2) Uani 1 1 d . . . . .
H671 H 0.4049 0.9019 0.6886 0.031(14) Uiso 1 1 calc R U . . .
H672 H 0.5395 0.8983 0.6493 0.031(14) Uiso 1 1 calc R U . . .
H673 H 0.4778 1.0213 0.6699 0.031(14) Uiso 1 1 calc R U . . .
O71 O 0.8796(6) 1.2704(4) 0.8178(3) 0.0262(11) Uani 1 1 d . . . . .
C72 C 0.8868(8) 1.1667(6) 0.8472(4) 0.0216(15) Uani 1 1 d . . . . .
N73 N 0.7859(6) 1.1419(5) 0.8823(3) 0.0204(12) Uani 1 1 d . . . . .
C74 C 0.6851(8) 1.2415(6) 0.8784(4) 0.0235(16) Uani 1 1 d . . . . .
C75 C 0.7617(9) 1.3306(7) 0.8405(4) 0.0334(19) Uani 1 1 d . . . . .
H751 H 0.7052 1.3592 0.8055 0.040(18) Uiso 1 1 calc R U . . .
H752 H 0.7885 1.3984 0.8664 0.040(18) Uiso 1 1 calc R U . . .
C76 C 0.5583(9) 1.1988(8) 0.8444(4) 0.0317(19) Uani 1 1 d . . . . .
H761 H 0.5156 1.1372 0.8687 0.025(12) Uiso 1 1 calc R U . . .
H762 H 0.5824 1.1676 0.8039 0.025(12) Uiso 1 1 calc R U . . .
H763 H 0.4957 1.2644 0.8389 0.025(12) Uiso 1 1 calc R U . . .
C77 C 0.6547(9) 1.2882(7) 0.9433(4) 0.0300(17) Uani 1 1 d . . . . .
H771 H 0.7391 1.3070 0.9651 0.030(13) Uiso 1 1 calc R U . . .
H772 H 0.6061 1.2284 0.9665 0.030(13) Uiso 1 1 calc R U . . .
H773 H 0.5994 1.3589 0.9397 0.030(13) Uiso 1 1 calc R U . . .
O81 O 0.9452(6) 0.9421(5) 0.9023(3) 0.0273(12) Uani 1 1 d . . . . .
C81 C 1.0347(10) 0.9940(5) 0.8670(5) 0.0183(18) Uani 1 1 d . . . . .
C82 C 1.0098(7) 1.1016(5) 0.8370(3) 0.0193(13) Uani 1 1 d . . . . .
C83 C 1.1074(9) 1.1468(6) 0.7980(4) 0.0281(17) Uani 1 1 d . . . . .
H83 H 1.0908 1.2180 0.7765 0.046(15) Uiso 1 1 calc R U . . .
C84 C 1.2277(9) 1.0891(7) 0.7904(5) 0.033(2) Uani 1 1 d . . . . .
H84 H 1.2936 1.1216 0.7643 0.046(15) Uiso 1 1 calc R U . . .
C85 C 1.2534(9) 0.9846(6) 0.8205(6) 0.026(2) Uani 1 1 d . . . . .
H85 H 1.3363 0.9454 0.8144 0.046(15) Uiso 1 1 calc R U . . .
C86 C 1.1598(7) 0.9366(6) 0.8592(3) 0.0217(14) Uani 1 1 d . . . . .
O86 O 1.1719(6) 0.8356(4) 0.8914(3) 0.0281(12) Uani 1 1 d . . . . .
C87 C 1.2969(10) 0.7729(8) 0.8867(4) 0.035(2) Uani 1 1 d . . . . .
H871 H 1.3701 0.8208 0.9040 0.046(16) Uiso 1 1 calc R U . . .
H872 H 1.3143 0.7561 0.8432 0.046(16) Uiso 1 1 calc R U . . .
H873 H 1.2913 0.6993 0.9097 0.046(16) 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 1.753(6) . yes
Re1 O21 1.986(5) . yes
Re1 O41 1.999(6) . yes
Re1 N13 2.118(6) . yes
Re1 N33 2.096(6) . yes
Re1 Cl1 2.401(3) . yes
O11 C12 1.344(9) . ?
O11 C15 1.452(14) . ?
C12 N13 1.305(11) . yes
C12 C22 1.444(12) . ?
N13 C14 1.518(10) . ?
C14 C17 1.490(17) . ?
C14 C16 1.524(13) . ?
C14 C15 1.534(15) . ?
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 1.312(8) . yes
C21 C22 1.409(9) . ?
C21 C26 1.412(11) . ?
C22 C23 1.412(11) . ?
C23 C24 1.381(13) . ?
C23 H23 0.95 . ?
C24 C25 1.376(11) . ?
C24 H24 0.95 . ?
C25 C26 1.385(10) . ?
C25 H25 0.95 . ?
C26 O26 1.367(8) . ?
O26 C27 1.435(9) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
O31 C32 1.340(9) . ?
O31 C35 1.460(9) . ?
C32 N33 1.301(10) . yes
C32 C42 1.463(10) . ?
N33 C34 1.494(10) . ?
C34 C37 1.511(12) . ?
C34 C36 1.531(11) . ?
C34 C35 1.543(11) . ?
C35 H351 0.99 . ?
C35 H352 0.99 . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
O41 C41 1.305(13) . yes
C41 C42 1.398(11) . ?
C41 C46 1.443(11) . ?
C42 C43 1.434(10) . ?
C43 C44 1.378(12) . ?
C43 H43 0.95 . ?
C44 C45 1.402(12) . ?
C44 H44 0.95 . ?
C45 C46 1.377(12) . ?
C45 H45 0.95 . ?
C46 O46 1.363(9) . ?
O46 C47 1.432(9) . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
Re2 O2 1.719(11) . yes
Re2 O3 1.712(13) . yes
Re2 O61 1.996(6) . yes
Re2 O81 1.990(6) . yes
Re2 N53 2.088(6) . yes
Re2 N73 2.095(6) . yes
Re2 Cl2 2.354(5) . yes
Re2 Cl3 2.295(4) . yes
O51 C52 1.345(9) . ?
O51 C55 1.444(13) . ?
C52 N53 1.267(11) . ?
C52 C62 1.469(12) . ?
N53 C54 1.510(10) . ?
C54 C55 1.526(14) . ?
C54 C56 1.540(13) . ?
C54 C57 1.551(14) . ?
C55 H551 0.99 . ?
C55 H552 0.99 . ?
C56 H561 0.98 . ?
C56 H562 0.98 . ?
C56 H563 0.98 . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
O61 C61 1.331(9) . ?
C61 C62 1.388(10) . ?
C61 C66 1.438(11) . ?
C62 C63 1.402(11) . ?
C63 C64 1.358(12) . ?
C63 H63 0.95 . ?
C64 C65 1.421(11) . ?
C64 H64 0.95 . ?
C65 C66 1.370(10) . ?
C65 H65 0.95 . ?
C66 O66 1.369(8) . ?
O66 C67 1.441(8) . ?
C67 H671 0.98 . ?
C67 H672 0.98 . ?
C67 H673 0.98 . ?
O71 C72 1.347(8) . ?
O71 C75 1.453(10) . ?
C72 N73 1.301(10) . ?
C72 C82 1.453(10) . ?
N73 C74 1.518(9) . ?
C74 C75 1.521(12) . ?
C74 C76 1.530(11) . ?
C74 C77 1.537(11) . ?
C75 H751 0.99 . ?
C75 H752 0.99 . ?
C76 H761 0.98 . ?
C76 H762 0.98 . ?
C76 H763 0.98 . ?
C77 H771 0.98 . ?
C77 H772 0.98 . ?
C77 H773 0.98 . ?
O81 C81 1.324(12) . ?
C81 C82 1.410(9) . ?
C81 C86 1.420(11) . ?
C82 C83 1.397(11) . ?
C83 C84 1.379(13) . ?
C83 H83 0.95 . ?
C84 C85 1.380(12) . ?
C84 H84 0.95 . ?
C85 C86 1.378(13) . ?
C85 H85 0.95 . ?
C86 O86 1.352(8) . ?
O86 C87 1.441(10) . ?
C87 H871 0.98 . ?
C87 H872 0.98 . ?
C87 H873 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 177.3(3) . . yes
O1 Re1 O41 95.0(3) . . ?
O21 Re1 O41 87.6(2) . . ?
O1 Re1 N33 95.8(3) . . ?
O21 Re1 N33 83.6(2) . . ?
O41 Re1 N33 89.1(2) . . ?
O1 Re1 N13 96.9(3) . . ?
O21 Re1 N13 84.1(2) . . ?
O41 Re1 N13 82.5(2) . . ?
N13 Re1 N33 165.4(3) . . yes
O1 Re1 Cl1 91.6(2) . . ?
O21 Re1 Cl1 85.9(2) . . ?
O41 Re1 Cl1 168.07(18) . . yes
N33 Re1 Cl1 100.14(18) . . ?
N13 Re1 Cl1 86.8(2) . . ?
C12 O11 C15 107.1(8) . . ?
N13 C12 O11 115.0(8) . . ?
N13 C12 C22 129.4(7) . . ?
O11 C12 C22 115.6(7) . . ?
C12 N13 C14 110.4(7) . . yes
C12 N13 Re1 125.9(5) . . yes
C14 N13 Re1 123.4(6) . . yes
C17 C14 N13 109.1(8) . . ?
C17 C14 C16 113.6(10) . . ?
N13 C14 C16 109.8(7) . . ?
C17 C14 C15 111.3(9) . . ?
N13 C14 C15 99.7(7) . . ?
C16 C14 C15 112.4(10) . . ?
O11 C15 C14 107.6(7) . . ?
O11 C15 H151 110.2 . . ?
C14 C15 H151 110.2 . . ?
O11 C15 H152 110.2 . . ?
C14 C15 H152 110.2 . . ?
H151 C15 H152 108.5 . . ?
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 136.9(5) . . yes
O21 C21 C22 121.4(7) . . ?
O21 C21 C26 119.7(6) . . ?
C22 C21 C26 118.9(6) . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 C12 120.7(7) . . ?
C23 C22 C12 119.6(7) . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O26 C26 C25 124.5(7) . . ?
O26 C26 C21 115.4(6) . . ?
C25 C26 C21 120.1(7) . . ?
C26 O26 C27 116.4(6) . . ?
O26 C27 H271 109.5 . . ?
O26 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
O26 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C32 O31 C35 107.7(6) . . ?
N33 C32 O31 115.7(7) . . ?
N33 C32 C42 129.2(7) . . ?
O31 C32 C42 115.0(7) . . ?
C32 N33 C34 108.7(6) . . yes
C32 N33 Re1 123.7(5) . . yes
C34 N33 Re1 127.4(5) . . yes
N33 C34 C37 109.9(7) . . ?
N33 C34 C36 109.5(6) . . ?
C37 C34 C36 113.2(7) . . ?
N33 C34 C35 102.2(6) . . ?
C37 C34 C35 111.1(7) . . ?
C36 C34 C35 110.4(7) . . ?
O31 C35 C34 104.2(6) . . ?
O31 C35 H351 110.9 . . ?
C34 C35 H351 110.9 . . ?
O31 C35 H352 110.9 . . ?
C34 C35 H352 110.9 . . ?
H351 C35 H352 108.9 . . ?
C34 C36 H361 109.5 . . ?
C34 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C34 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C34 C37 H371 109.5 . . ?
C34 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C34 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C41 O41 Re1 129.9(5) . . yes
O41 C41 C42 126.6(8) . . ?
O41 C41 C46 115.7(7) . . ?
C42 C41 C46 117.6(9) . . ?
C41 C42 C43 120.9(8) . . ?
C41 C42 C32 121.0(7) . . ?
C43 C42 C32 118.1(7) . . ?
C44 C43 C42 119.0(7) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 121.5(8) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 119.8(8) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
O46 C46 C45 125.0(7) . . ?
O46 C46 C41 113.8(7) . . ?
C45 C46 C41 121.1(8) . . ?
C46 O46 C47 117.4(6) . . ?
O46 C47 H471 109.5 . . ?
O46 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
O46 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
O3 Re2 O81 173.2(5) . . ?
O2 Re2 O81 95.4(4) . . ?
O3 Re2 O61 92.9(4) . . ?
O2 Re2 O61 173.7(4) . . ?
O81 Re2 O61 86.8(3) . . ?
O3 Re2 N53 90.5(5) . . ?
O2 Re2 N53 100.6(4) . . ?
O81 Re2 N53 82.7(2) . . ?
O61 Re2 N53 85.5(2) . . ?
O3 Re2 N73 99.9(4) . . ?
O2 Re2 N73 92.1(4) . . ?
O81 Re2 N73 86.8(2) . . ?
O61 Re2 N73 82.2(2) . . ?
N53 Re2 N73 164.2(3) . . ?
O3 Re2 Cl3 93.1(4) . . ?
O81 Re2 Cl3 87.6(2) . . ?
O61 Re2 Cl3 173.3(2) . . ?
N53 Re2 Cl3 97.4(2) . . ?
N73 Re2 Cl3 93.9(2) . . ?
O2 Re2 Cl2 91.4(4) . . ?
O81 Re2 Cl2 170.3(2) . . ?
O61 Re2 Cl2 87.1(2) . . ?
N53 Re2 Cl2 89.4(2) . . ?
N73 Re2 Cl2 99.81(19) . . ?
C52 O51 C55 107.5(7) . . ?
N53 C52 O51 117.7(8) . . ?
N53 C52 C62 128.4(7) . . ?
O51 C52 C62 113.8(7) . . ?
C52 N53 C54 106.9(7) . . ?
C52 N53 Re2 127.5(5) . . ?
C54 N53 Re2 125.2(6) . . ?
N53 C54 C55 103.4(7) . . ?
N53 C54 C56 111.0(7) . . ?
C55 C54 C56 110.9(8) . . ?
N53 C54 C57 109.9(7) . . ?
C55 C54 C57 112.1(8) . . ?
C56 C54 C57 109.4(9) . . ?
O51 C55 C54 104.4(6) . . ?
O51 C55 H551 110.9 . . ?
C54 C55 H551 110.9 . . ?
O51 C55 H552 110.9 . . ?
C54 C55 H552 110.9 . . ?
H551 C55 H552 108.9 . . ?
C54 C56 H561 109.5 . . ?
C54 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C54 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C54 C57 H571 109.5 . . ?
C54 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C54 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C61 O61 Re2 132.3(5) . . ?
O61 C61 C62 124.5(7) . . ?
O61 C61 C66 117.1(6) . . ?
C62 C61 C66 118.3(6) . . ?
C61 C62 C63 120.8(8) . . ?
C61 C62 C52 119.7(7) . . ?
C63 C62 C52 119.5(7) . . ?
C64 C63 C62 120.5(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.2(7) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 120.0(8) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
O66 C66 C65 124.4(7) . . ?
O66 C66 C61 115.5(6) . . ?
C65 C66 C61 120.1(6) . . ?
C66 O66 C67 116.3(6) . . ?
O66 C67 H671 109.5 . . ?
O66 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
O66 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C72 O71 C75 107.1(6) . . ?
N73 C72 O71 115.6(7) . . ?
N73 C72 C82 129.8(7) . . ?
O71 C72 C82 114.6(7) . . ?
C72 N73 C74 108.8(6) . . ?
C72 N73 Re2 124.8(5) . . ?
C74 N73 Re2 126.2(5) . . ?
N73 C74 C75 101.2(6) . . ?
N73 C74 C76 109.1(6) . . ?
C75 C74 C76 111.8(7) . . ?
N73 C74 C77 110.5(6) . . ?
C75 C74 C77 111.7(7) . . ?
C76 C74 C77 112.1(7) . . ?
O71 C75 C74 106.4(6) . . ?
O71 C75 H751 110.5 . . ?
C74 C75 H751 110.5 . . ?
O71 C75 H752 110.5 . . ?
C74 C75 H752 110.5 . . ?
H751 C75 H752 108.6 . . ?
C74 C76 H761 109.5 . . ?
C74 C76 H762 109.5 . . ?
H761 C76 H762 109.5 . . ?
C74 C76 H763 109.5 . . ?
H761 C76 H763 109.5 . . ?
H762 C76 H763 109.5 . . ?
C74 C77 H771 109.5 . . ?
C74 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C74 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
C81 O81 Re2 134.2(5) . . ?
O81 C81 C82 122.8(8) . . ?
O81 C81 C86 117.6(6) . . ?
C82 C81 C86 119.7(8) . . ?
C83 C82 C81 118.8(7) . . ?
C83 C82 C72 120.0(7) . . ?
C81 C82 C72 121.2(7) . . ?
C84 C83 C82 120.7(7) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 120.8(8) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 120.5(8) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
O86 C86 C85 126.7(7) . . ?
O86 C86 C81 113.8(7) . . ?
C85 C86 C81 119.5(7) . . ?
C86 O86 C87 117.2(6) . . ?
O86 C87 H871 109.5 . . ?
O86 C87 H872 109.5 . . ?
H871 C87 H872 109.5 . . ?
O86 C87 H873 109.5 . . ?
H871 C87 H873 109.5 . . ?
H872 C87 H873 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 -3.2(11) . . . . ?
C15 O11 C12 C22 179.0(8) . . . . ?
O11 C12 N13 C14 1.2(10) . . . . ?
C22 C12 N13 C14 178.5(8) . . . . ?
O11 C12 N13 Re1 -172.9(6) . . . . ?
C22 C12 N13 Re1 4.5(13) . . . . ?
C12 N13 C14 C17 118.0(9) . . . . ?
Re1 N13 C14 C17 -67.8(10) . . . . ?
C12 N13 C14 C16 -116.9(9) . . . . ?
Re1 N13 C14 C16 57.3(11) . . . . ?
C12 N13 C14 C15 1.3(10) . . . . ?
Re1 N13 C14 C15 175.5(7) . . . . ?
C12 O11 C15 C14 3.9(12) . . . . ?
C17 C14 C15 O11 -118.1(10) . . . . ?
N13 C14 C15 O11 -3.0(11) . . . . ?
C16 C14 C15 O11 113.2(10) . . . . ?
Re1 O21 C21 C22 15.3(12) . . . . ?
Re1 O21 C21 C26 -167.0(6) . . . . ?
O21 C21 C22 C23 178.6(7) . . . . ?
C26 C21 C22 C23 0.8(12) . . . . ?
O21 C21 C22 C12 -2.6(12) . . . . ?
C26 C21 C22 C12 179.7(7) . . . . ?
N13 C12 C22 C21 -6.7(14) . . . . ?
O11 C12 C22 C21 170.7(7) . . . . ?
N13 C12 C22 C23 172.2(8) . . . . ?
O11 C12 C22 C23 -10.5(11) . . . . ?
C21 C22 C23 C24 -1.7(13) . . . . ?
C12 C22 C23 C24 179.5(8) . . . . ?
C22 C23 C24 C25 1.4(13) . . . . ?
C23 C24 C25 C26 -0.3(14) . . . . ?
C24 C25 C26 O26 177.1(8) . . . . ?
C24 C25 C26 C21 -0.5(13) . . . . ?
O21 C21 C26 O26 4.6(10) . . . . ?
C22 C21 C26 O26 -177.6(7) . . . . ?
O21 C21 C26 C25 -177.5(7) . . . . ?
C22 C21 C26 C25 0.2(11) . . . . ?
C25 C26 O26 C27 -4.9(11) . . . . ?
C21 C26 O26 C27 172.8(7) . . . . ?
C35 O31 C32 N33 -6.5(9) . . . . ?
C35 O31 C32 C42 171.1(7) . . . . ?
O31 C32 N33 C34 -1.5(9) . . . . ?
C42 C32 N33 C34 -178.7(7) . . . . ?
O31 C32 N33 Re1 -176.6(5) . . . . ?
C42 C32 N33 Re1 6.2(11) . . . . ?
C32 N33 C34 C37 126.3(7) . . . . ?
Re1 N33 C34 C37 -58.8(8) . . . . ?
C32 N33 C34 C36 -108.8(7) . . . . ?
Re1 N33 C34 C36 66.1(8) . . . . ?
C32 N33 C34 C35 8.2(8) . . . . ?
Re1 N33 C34 C35 -176.9(5) . . . . ?
C32 O31 C35 C34 11.1(8) . . . . ?
N33 C34 C35 O31 -11.4(8) . . . . ?
C37 C34 C35 O31 -128.5(7) . . . . ?
C36 C34 C35 O31 105.0(7) . . . . ?
Re1 O41 C41 C42 0.9(14) . . . . ?
Re1 O41 C41 C46 -178.8(5) . . . . ?
O41 C41 C42 C43 177.3(9) . . . . ?
C46 C41 C42 C43 -3.1(12) . . . . ?
O41 C41 C42 C32 -4.7(14) . . . . ?
C46 C41 C42 C32 174.9(7) . . . . ?
N33 C32 C42 C41 0.6(13) . . . . ?
O31 C32 C42 C41 -176.5(7) . . . . ?
N33 C32 C42 C43 178.7(8) . . . . ?
O31 C32 C42 C43 1.5(10) . . . . ?
C41 C42 C43 C44 1.5(12) . . . . ?
C32 C42 C43 C44 -176.5(7) . . . . ?
C42 C43 C44 C45 2.1(12) . . . . ?
C43 C44 C45 C46 -3.9(13) . . . . ?
C44 C45 C46 O46 -177.3(7) . . . . ?
C44 C45 C46 C41 2.2(13) . . . . ?
O41 C41 C46 O46 0.4(11) . . . . ?
C42 C41 C46 O46 -179.2(7) . . . . ?
O41 C41 C46 C45 -179.0(8) . . . . ?
C42 C41 C46 C45 1.3(13) . . . . ?
C45 C46 O46 C47 0.6(11) . . . . ?
C41 C46 O46 C47 -178.8(7) . . . . ?
C55 O51 C52 N53 0.8(10) . . . . ?
C55 O51 C52 C62 -179.5(8) . . . . ?
O51 C52 N53 C54 -0.8(9) . . . . ?
C62 C52 N53 C54 179.5(8) . . . . ?
O51 C52 N53 Re2 172.5(5) . . . . ?
C62 C52 N53 Re2 -7.3(12) . . . . ?
C52 N53 C54 C55 0.5(9) . . . . ?
Re2 N53 C54 C55 -173.0(6) . . . . ?
C52 N53 C54 C56 119.5(9) . . . . ?
Re2 N53 C54 C56 -54.0(10) . . . . ?
C52 N53 C54 C57 -119.3(8) . . . . ?
Re2 N53 C54 C57 67.2(9) . . . . ?
C52 O51 C55 C54 -0.3(9) . . . . ?
N53 C54 C55 O51 -0.1(9) . . . . ?
C56 C54 C55 O51 -119.1(8) . . . . ?
C57 C54 C55 O51 118.3(9) . . . . ?
Re2 O61 C61 C62 -14.4(12) . . . . ?
Re2 O61 C61 C66 165.7(5) . . . . ?
O61 C61 C62 C63 -179.3(8) . . . . ?
C66 C61 C62 C63 0.7(12) . . . . ?
O61 C61 C62 C52 -0.4(12) . . . . ?
C66 C61 C62 C52 179.5(7) . . . . ?
N53 C52 C62 C61 11.4(13) . . . . ?
O51 C52 C62 C61 -168.3(7) . . . . ?
N53 C52 C62 C63 -169.8(8) . . . . ?
O51 C52 C62 C63 10.5(11) . . . . ?
C61 C62 C63 C64 0.7(13) . . . . ?
C52 C62 C63 C64 -178.2(8) . . . . ?
C62 C63 C64 C65 0.0(13) . . . . ?
C63 C64 C65 C66 -2.1(13) . . . . ?
C64 C65 C66 O66 -175.6(8) . . . . ?
C64 C65 C66 C61 3.5(12) . . . . ?
O61 C61 C66 O66 -3.7(10) . . . . ?
C62 C61 C66 O66 176.4(7) . . . . ?
O61 C61 C66 C65 177.2(7) . . . . ?
C62 C61 C66 C65 -2.7(11) . . . . ?
C65 C66 O66 C67 6.2(11) . . . . ?
C61 C66 O66 C67 -172.8(7) . . . . ?
C75 O71 C72 N73 6.0(9) . . . . ?
C75 O71 C72 C82 -171.4(6) . . . . ?
O71 C72 N73 C74 0.8(9) . . . . ?
C82 C72 N73 C74 177.7(7) . . . . ?
O71 C72 N73 Re2 176.0(4) . . . . ?
C82 C72 N73 Re2 -7.1(11) . . . . ?
C72 N73 C74 C75 -6.7(8) . . . . ?
Re2 N73 C74 C75 178.1(5) . . . . ?
C72 N73 C74 C76 111.2(7) . . . . ?
Re2 N73 C74 C76 -63.9(8) . . . . ?
C72 N73 C74 C77 -125.2(7) . . . . ?
Re2 N73 C74 C77 59.7(8) . . . . ?
C72 O71 C75 C74 -10.0(8) . . . . ?
N73 C74 C75 O71 9.8(8) . . . . ?
C76 C74 C75 O71 -106.1(7) . . . . ?
C77 C74 C75 O71 127.4(7) . . . . ?
Re2 O81 C81 C82 -2.1(13) . . . . ?
Re2 O81 C81 C86 178.4(5) . . . . ?
O81 C81 C82 C83 -176.7(8) . . . . ?
C86 C81 C82 C83 2.8(11) . . . . ?
O81 C81 C82 C72 4.9(12) . . . . ?
C86 C81 C82 C72 -175.7(7) . . . . ?
N73 C72 C82 C83 -178.3(8) . . . . ?
O71 C72 C82 C83 -1.4(10) . . . . ?
N73 C72 C82 C81 0.1(12) . . . . ?
O71 C72 C82 C81 177.1(7) . . . . ?
C81 C82 C83 C84 -2.0(12) . . . . ?
C72 C82 C83 C84 176.5(8) . . . . ?
C82 C83 C84 C85 1.0(14) . . . . ?
C83 C84 C85 C86 -0.7(14) . . . . ?
C84 C85 C86 O86 -179.9(8) . . . . ?
C84 C85 C86 C81 1.5(13) . . . . ?
O81 C81 C86 O86 -1.9(11) . . . . ?
C82 C81 C86 O86 178.6(7) . . . . ?
O81 C81 C86 C85 176.9(8) . . . . ?
C82 C81 C86 C85 -2.5(12) . . . . ?
C85 C86 O86 C87 2.2(11) . . . . ?
C81 C86 O86 C87 -179.1(7) . . . . ?

_refine_diff_density_max         1.781
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.088

_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_BB12C
_database_code_depnum_ccdc_archive 'CCDC 1562679'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitrophe-nolato-N,O]-oxo-rhenium(V)
_chemical_name_common            
chloro-bis[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitrophe-nolato-N,O]-oxo-rhenium(V)
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cl N4 O9 Re'
_chemical_formula_sum            'C22 H22 Cl N4 O9 Re'
_chemical_formula_weight         708.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   21.9023(14)
_cell_length_b                   10.7081(7)
_cell_length_c                   23.4319(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5495.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.55

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.573
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_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            62498
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6636
_reflns_number_gt                5514
_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       '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 cis-chloro-oxo-rhenium(V) groups are disordered over two orientations
 with site occupation factors of 0.647(2) and 0.353(2).
 In this fragment the same anisotropic displacement parameters were used
 for atoms whose positions are close together (EADP of SHELXL) and the
 equivalent bonds were restrained to have the same lengths (SADI of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of the same group 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 ligand and idealized
 geometry with tetrahedral angles, staggered conformation, and C-H distances
 of 0.98 Å (AFIX 33 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 largest peaks in a final difference Fourier map (1.40 - 2.33 eÅ⁻³)
 were in the vicinity (0.70 - 0.77 Å) of the Re atom.
 
 Besides the described complex there are disordered solvent molecules in
 tubes parallel to the c-axis. Since it was not possible to describe the
 peaks of residual electron density as partially occupied individual solvent
 molecules, the diffuse electron density in these regions was removed by the
 SQUEEZE routine of the PLATON program  [A. L. Spek, Acta Cryst. D65,
 148-155 (2009)]. The solvent contribution to the calculated structure
 factors for each reflection hkl is included in the FAB file. The SQUEEZE
 routine computed two large void volumes of 427 A**3 each with electron
 counts of approx. 38 per void. Since the atoms of the unknown solvent
 molecules are not included in the UNIT instruction the values of the
 reported chemical formula, molecular weight, density, F000, and of the
 absorption coefficient are too low.,SQUEEZE
;

# start Validation Reply Form
_vrf_PLAT171_BB12C               
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records ....... 3 Report
RESPONSE:
 The cis-chloro-oxo-rhenium(V) groups are disordered over two orientations
 with site occupation factors of 0.647(2) and 0.353(2).
 In this fragment the same anisotropic displacement parameters were used
 for atoms whose positions are close together (EADP of SHELXL) and the
 equivalent bonds were restrained to have the same lengths (SADI of SHELXL).
 The other non-hydrogen atoms were refined with anisotropic displacement
 parameters without any constraints.
;
_vrf_PLAT176_BB12C               
;
PROBLEM: The CIF-Embedded .res File Contains SADI Records ....... 2 Report
RESPONSE: see above.
;
# 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)+(0.0586P)²+2.1120P] 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         6636
_refine_ls_number_parameters     350
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_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 0.05293(6) 0.82112(12) 0.35091(5) 0.02013(15) Uani 0.647(2) 1 d D . P A
1
Cl1 Cl -0.03923(7) 0.93071(13) 0.37618(6) 0.0283(4) Uani 0.647(2) 1 d D . P A 1
O1 O 0.08981(19) 0.9605(4) 0.33917(18) 0.0248(5) Uani 0.647(2) 1 d D . P A 1
Re2 Re 0.04862(11) 0.8246(2) 0.36191(8) 0.02013(15) Uani 0.353(2) 1 d D . P A 2
Cl2 Cl 0.11902(11) 0.9822(2) 0.33269(11) 0.0248(5) Uani 0.353(2) 1 d D . P A 2
O2 O -0.0099(4) 0.9299(7) 0.3667(3) 0.0283(4) Uani 0.353(2) 1 d D . P A 2
O11 O 0.05659(10) 0.7742(3) 0.53562(12) 0.0316(6) Uani 1 1 d . . . . .
C12 C 0.03879(13) 0.7619(3) 0.48117(15) 0.0207(7) Uani 1 1 d . . . . .
N13 N 0.07005(13) 0.8205(3) 0.44363(13) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.11777(15) 0.9013(4) 0.47416(18) 0.0337(9) Uani 1 1 d . . . . .
C15 C 0.11362(15) 0.8445(4) 0.53486(19) 0.0323(9) Uani 1 1 d . . . . .
H151 H 0.1488 0.7887 0.5423 0.033(8) Uiso 1 1 calc R U . . .
H152 H 0.1131 0.9111 0.5641 0.033(8) Uiso 1 1 calc R U . . .
C16 C 0.0960(2) 1.0338(4) 0.47317(18) 0.0379(10) Uani 1 1 d . . . . .
H161 H 0.0552 1.0385 0.4902 0.052(6) Uiso 1 1 calc R U . . .
H162 H 0.1242 1.0862 0.4951 0.052(6) Uiso 1 1 calc R U . . .
H163 H 0.0943 1.0634 0.4336 0.052(6) Uiso 1 1 calc R U . . .
C17 C 0.18044(16) 0.8837(5) 0.4488(2) 0.0448(12) Uani 1 1 d . . . . .
H171 H 0.1918 0.7953 0.4509 0.052(6) Uiso 1 1 calc R U . . .
H172 H 0.1802 0.9108 0.4089 0.052(6) Uiso 1 1 calc R U . . .
H173 H 0.2101 0.9336 0.4703 0.052(6) Uiso 1 1 calc R U . . .
O21 O 0.00241(12) 0.6683(2) 0.37140(12) 0.0243(5) Uani 1 1 d . . . . .
C21 C -0.02875(14) 0.6370(3) 0.41697(14) 0.0177(6) Uani 1 1 d . . . . .
C22 C -0.01416(14) 0.6801(3) 0.47221(15) 0.0181(7) Uani 1 1 d . . . . .
C23 C -0.04896(14) 0.6434(4) 0.51806(16) 0.0243(7) Uani 1 1 d . . . . .
H23 H -0.0390 0.6714 0.5554 0.038(7) Uiso 1 1 calc R U . . .
C24 C -0.09821(15) 0.5661(3) 0.50976(16) 0.0276(8) Uani 1 1 d . . . . .
C25 C -0.11415(14) 0.5208(3) 0.45554(16) 0.0260(8) Uani 1 1 d . . . . .
H25 H -0.1486 0.4681 0.4504 0.038(7) Uiso 1 1 calc R U . . .
C26 C -0.07816(16) 0.5553(3) 0.41004(15) 0.0245(7) Uani 1 1 d . . . . .
H26 H -0.0870 0.5230 0.3732 0.038(7) Uiso 1 1 calc R U . . .
N24 N -0.13685(13) 0.5331(3) 0.55883(15) 0.0350(8) Uani 1 1 d . . . . .
O23 O -0.12444(12) 0.5811(3) 0.60561(13) 0.0436(8) Uani 1 1 d . . . . .
O25 O -0.17800(13) 0.4580(3) 0.55149(14) 0.0522(9) Uani 1 1 d . . . . .
O31 O 0.05588(13) 0.7307(3) 0.17851(13) 0.0395(7) Uani 1 1 d . . . . .
C32 C 0.07319(16) 0.7392(3) 0.23245(17) 0.0278(8) Uani 1 1 d . . . . .
N33 N 0.03371(13) 0.7850(3) 0.26745(13) 0.0239(6) Uani 1 1 d . . . . .
C34 C -0.02374(18) 0.8182(3) 0.23444(18) 0.0323(9) Uani 1 1 d . . . . .
C35 C -0.0085(2) 0.7618(5) 0.17547(18) 0.0417(10) Uani 1 1 d . . . . .
H351 H -0.0334 0.6862 0.1682 0.038(10) Uiso 1 1 calc R U . . .
H352 H -0.0163 0.8231 0.1447 0.038(10) Uiso 1 1 calc R U . . .
C36 C -0.0273(3) 0.9605(4) 0.2295(2) 0.0520(12) Uani 1 1 d . . . . .
H361 H 0.0107 0.9924 0.2131 0.048(6) Uiso 1 1 calc R U . . .
H362 H -0.0617 0.9834 0.2049 0.048(6) Uiso 1 1 calc R U . . .
H363 H -0.0333 0.9967 0.2675 0.048(6) Uiso 1 1 calc R U . . .
C37 C -0.08025(18) 0.7598(5) 0.25939(19) 0.0443(11) Uani 1 1 d . . . . .
H371 H -0.1159 0.7840 0.2366 0.048(6) Uiso 1 1 calc R U . . .
H372 H -0.0761 0.6686 0.2590 0.048(6) Uiso 1 1 calc R U . . .
H373 H -0.0856 0.7886 0.2988 0.048(6) Uiso 1 1 calc R U . . .
O41 O 0.12304(11) 0.7076(2) 0.34570(10) 0.0199(5) Uani 1 1 d . . . . .
C41 C 0.15453(15) 0.6728(3) 0.30088(18) 0.0256(8) Uani 1 1 d . . . . .
C42 C 0.13445(16) 0.6909(3) 0.24455(17) 0.0255(8) Uani 1 1 d . . . . .
C43 C 0.1711(2) 0.6543(4) 0.1998(2) 0.0455(11) Uani 1 1 d . . . . .
H43 H 0.1578 0.6654 0.1615 0.070(11) Uiso 1 1 calc R U . . .
C44 C 0.2273(2) 0.6016(5) 0.2108(3) 0.0570(14) Uani 1 1 d . . . . .
C45 C 0.2475(2) 0.5779(4) 0.2669(2) 0.0531(13) Uani 1 1 d . . . . .
H45 H 0.2859 0.5394 0.2737 0.070(11) Uiso 1 1 calc R U . . .
C46 C 0.21054(15) 0.6118(3) 0.3112(2) 0.0340(9) Uani 1 1 d . . . . .
H46 H 0.2226 0.5941 0.3493 0.070(11) Uiso 1 1 calc R U . . .
N44 N 0.2681(3) 0.5720(6) 0.1630(3) 0.0872(18) Uani 1 1 d . . . . .
O43 O 0.2484(3) 0.5915(6) 0.1140(2) 0.111(2) Uani 1 1 d . . . . .
O45 O 0.3186(2) 0.5317(6) 0.1749(3) 0.116(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 1.719(4) . yes
Re1 Cl1 2.4087(18) . yes
Re1 N13 2.205(3) . yes
Re1 O21 2.033(3) . yes
Re1 N33 2.037(3) . yes
Re1 O41 1.962(3) . yes
Re2 O2 1.710(6) . ?
Re2 Cl2 2.386(3) . ?
Re2 N33 2.277(4) . ?
Re2 O41 2.091(3) . ?
Re2 N13 1.972(4) . ?
Re2 O21 1.969(3) . ?
O11 C12 1.341(4) . ?
O11 C15 1.458(4) . ?
C12 N13 1.279(5) . ?
C12 C22 1.469(4) . ?
N13 C14 1.534(4) . ?
C14 C16 1.496(6) . ?
C14 C17 1.507(5) . ?
C14 C15 1.550(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 1.311(4) . ?
C21 C26 1.401(4) . ?
C21 C22 1.411(4) . ?
C22 C23 1.375(5) . ?
C23 C24 1.373(5) . ?
C23 H23 0.95 . ?
C24 C25 1.404(5) . ?
C24 N24 1.471(5) . ?
C25 C26 1.376(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N24 O25 1.220(4) . ?
N24 O23 1.241(4) . ?
O31 C32 1.323(5) . ?
O31 C35 1.451(5) . ?
C32 N33 1.289(5) . ?
C32 C42 1.466(5) . ?
N33 C34 1.519(5) . ?
C34 C37 1.505(6) . ?
C34 C36 1.530(6) . ?
C34 C35 1.544(6) . ?
C35 H351 0.99 . ?
C35 H352 0.99 . ?
C36 H361 0.98 . ?
C36 H362 0.98 . ?
C36 H363 0.98 . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
O41 C41 1.311(4) . ?
C41 C42 1.405(6) . ?
C41 C46 1.411(5) . ?
C42 C43 1.378(5) . ?
C43 C44 1.377(7) . ?
C43 H43 0.95 . ?
C44 C45 1.411(8) . ?
C44 N44 1.467(7) . ?
C45 C46 1.366(6) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N44 O45 1.220(8) . ?
N44 O43 1.246(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 O41 99.20(18) . . ?
O1 Re1 O21 172.91(17) . . yes
O41 Re1 O21 86.68(11) . . ?
O1 Re1 N33 96.22(17) . . ?
O41 Re1 N33 89.11(12) . . ?
O21 Re1 N33 87.79(12) . . ?
O1 Re1 N13 94.61(17) . . ?
O41 Re1 N13 85.77(11) . . ?
O21 Re1 N13 81.80(11) . . ?
N13 Re1 N33 168.63(13) . . yes
O1 Re1 Cl1 90.58(15) . . ?
O41 Re1 Cl1 166.62(10) . . yes
O21 Re1 Cl1 83.00(9) . . ?
N33 Re1 Cl1 98.94(10) . . ?
N13 Re1 Cl1 84.36(9) . . ?
O2 Re2 O21 99.7(3) . . ?
O2 Re2 N13 97.5(3) . . ?
O21 Re2 N13 89.63(14) . . ?
O2 Re2 O41 172.3(3) . . ?
O21 Re2 O41 84.93(13) . . ?
N13 Re2 O41 88.70(15) . . ?
O2 Re2 N33 94.5(3) . . ?
O21 Re2 N33 82.96(14) . . ?
N13 Re2 N33 166.82(17) . . ?
O41 Re2 N33 79.83(11) . . ?
O2 Re2 Cl2 92.1(3) . . ?
O21 Re2 Cl2 164.99(13) . . ?
N13 Re2 Cl2 98.09(15) . . ?
O41 Re2 Cl2 82.41(12) . . ?
N33 Re2 Cl2 86.89(12) . . ?
C12 O11 C15 106.8(3) . . ?
N13 C12 O11 116.8(3) . . ?
N13 C12 C22 128.1(3) . . ?
O11 C12 C22 115.1(3) . . ?
C12 N13 C14 108.7(3) . . yes
C12 N13 Re2 123.5(2) . . ?
C14 N13 Re2 127.0(3) . . ?
C12 N13 Re1 126.0(2) . . yes
C14 N13 Re1 125.0(2) . . yes
C16 C14 C17 113.8(4) . . ?
C16 C14 N13 108.1(3) . . ?
C17 C14 N13 111.5(3) . . ?
C16 C14 C15 111.6(3) . . ?
C17 C14 C15 111.4(3) . . ?
N13 C14 C15 99.6(3) . . ?
O11 C15 C14 105.3(3) . . ?
O11 C15 H151 110.7 . . ?
C14 C15 H151 110.7 . . ?
O11 C15 H152 110.7 . . ?
C14 C15 H152 110.7 . . ?
H151 C15 H152 108.8 . . ?
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 Re2 125.2(2) . . ?
C21 O21 Re1 133.0(2) . . yes
O21 C21 C26 117.9(3) . . ?
O21 C21 C22 123.1(3) . . ?
C26 C21 C22 119.1(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C12 119.8(3) . . ?
C21 C22 C12 120.3(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 N24 119.1(3) . . ?
C25 C24 N24 118.7(3) . . ?
C26 C25 C24 117.8(3) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O25 N24 O23 124.0(3) . . ?
O25 N24 C24 118.3(3) . . ?
O23 N24 C24 117.7(3) . . ?
C32 O31 C35 108.0(3) . . ?
N33 C32 O31 116.2(3) . . ?
N33 C32 C42 128.7(4) . . ?
O31 C32 C42 115.0(3) . . ?
C32 N33 C34 108.7(3) . . yes
C32 N33 Re1 123.0(3) . . yes
C34 N33 Re1 128.0(2) . . yes
C32 N33 Re2 126.4(3) . . ?
C34 N33 Re2 124.8(2) . . ?
C37 C34 N33 112.7(3) . . ?
C37 C34 C36 113.6(4) . . ?
N33 C34 C36 108.3(3) . . ?
C37 C34 C35 111.3(4) . . ?
N33 C34 C35 100.7(3) . . ?
C36 C34 C35 109.5(4) . . ?
O31 C35 C34 104.8(3) . . ?
O31 C35 H351 110.8 . . ?
C34 C35 H351 110.8 . . ?
O31 C35 H352 110.8 . . ?
C34 C35 H352 110.8 . . ?
H351 C35 H352 108.9 . . ?
C34 C36 H361 109.5 . . ?
C34 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C34 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C34 C37 H371 109.5 . . ?
C34 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C34 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C41 O41 Re1 129.6(2) . . yes
C41 O41 Re2 136.6(2) . . ?
O41 C41 C42 123.3(3) . . ?
O41 C41 C46 116.8(4) . . ?
C42 C41 C46 119.8(3) . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 C32 119.1(4) . . ?
C41 C42 C32 121.1(3) . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.9(4) . . ?
C43 C44 N44 119.4(6) . . ?
C45 C44 N44 118.7(5) . . ?
C46 C45 C44 118.4(4) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C41 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O45 N44 O43 125.7(6) . . ?
O45 N44 C44 117.1(7) . . ?
O43 N44 C44 117.2(6) . . ?

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 -6.2(4) . . . . ?
C15 O11 C12 C22 172.8(3) . . . . ?
O11 C12 N13 C14 -5.3(4) . . . . ?
C22 C12 N13 C14 175.8(3) . . . . ?
O11 C12 N13 Re2 -175.7(2) . . . . ?
C22 C12 N13 Re2 5.5(5) . . . . ?
O11 C12 N13 Re1 -179.7(2) . . . . ?
C22 C12 N13 Re1 1.5(5) . . . . ?
C12 N13 C14 C16 -103.2(4) . . . . ?
Re2 N13 C14 C16 66.8(4) . . . . ?
Re1 N13 C14 C16 71.2(3) . . . . ?
C12 N13 C14 C17 131.1(4) . . . . ?
Re2 N13 C14 C17 -59.0(5) . . . . ?
Re1 N13 C14 C17 -54.5(4) . . . . ?
C12 N13 C14 C15 13.4(4) . . . . ?
Re2 N13 C14 C15 -176.6(2) . . . . ?
Re1 N13 C14 C15 -172.2(2) . . . . ?
C12 O11 C15 C14 14.6(4) . . . . ?
C16 C14 C15 O11 97.6(3) . . . . ?
C17 C14 C15 O11 -134.0(3) . . . . ?
N13 C14 C15 O11 -16.3(4) . . . . ?
Re2 O21 C21 C26 153.3(3) . . . . ?
Re1 O21 C21 C26 153.2(3) . . . . ?
Re2 O21 C21 C22 -27.7(5) . . . . ?
Re1 O21 C21 C22 -27.9(5) . . . . ?
O21 C21 C22 C23 180.0(3) . . . . ?
C26 C21 C22 C23 -1.1(5) . . . . ?
O21 C21 C22 C12 -1.3(5) . . . . ?
C26 C21 C22 C12 177.6(3) . . . . ?
N13 C12 C22 C23 -168.0(4) . . . . ?
O11 C12 C22 C23 13.2(5) . . . . ?
N13 C12 C22 C21 13.3(5) . . . . ?
O11 C12 C22 C21 -165.6(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C12 C22 C23 C24 -179.5(3) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C22 C23 C24 N24 -176.8(3) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
N24 C24 C25 C26 178.5(3) . . . . ?
C24 C25 C26 C21 -2.6(5) . . . . ?
O21 C21 C26 C25 -178.1(3) . . . . ?
C22 C21 C26 C25 2.9(5) . . . . ?
C23 C24 N24 O25 -175.3(4) . . . . ?
C25 C24 N24 O25 6.8(5) . . . . ?
C23 C24 N24 O23 2.9(5) . . . . ?
C25 C24 N24 O23 -175.1(4) . . . . ?
C35 O31 C32 N33 -7.7(5) . . . . ?
C35 O31 C32 C42 170.3(3) . . . . ?
O31 C32 N33 C34 -0.5(4) . . . . ?
C42 C32 N33 C34 -178.1(3) . . . . ?
O31 C32 N33 Re1 -174.4(2) . . . . ?
C42 C32 N33 Re1 7.9(5) . . . . ?
O31 C32 N33 Re2 -176.1(2) . . . . ?
C42 C32 N33 Re2 6.2(6) . . . . ?
C32 N33 C34 C37 126.3(4) . . . . ?
Re1 N33 C34 C37 -60.2(4) . . . . ?
Re2 N33 C34 C37 -57.9(4) . . . . ?
C32 N33 C34 C36 -107.1(4) . . . . ?
Re1 N33 C34 C36 66.4(4) . . . . ?
Re2 N33 C34 C36 68.6(4) . . . . ?
C32 N33 C34 C35 7.7(4) . . . . ?
Re1 N33 C34 C35 -178.8(3) . . . . ?
Re2 N33 C34 C35 -176.6(3) . . . . ?
C32 O31 C35 C34 12.0(4) . . . . ?
C37 C34 C35 O31 -131.1(4) . . . . ?
N33 C34 C35 O31 -11.4(4) . . . . ?
C36 C34 C35 O31 102.5(4) . . . . ?
Re1 O41 C41 C42 -14.8(5) . . . . ?
Re2 O41 C41 C42 -15.0(5) . . . . ?
Re1 O41 C41 C46 166.7(2) . . . . ?
Re2 O41 C41 C46 166.5(3) . . . . ?
O41 C41 C42 C43 178.3(4) . . . . ?
C46 C41 C42 C43 -3.2(5) . . . . ?
O41 C41 C42 C32 -6.4(5) . . . . ?
C46 C41 C42 C32 172.1(3) . . . . ?
N33 C32 C42 C43 -175.3(4) . . . . ?
O31 C32 C42 C43 7.0(5) . . . . ?
N33 C32 C42 C41 9.4(6) . . . . ?
O31 C32 C42 C41 -168.3(3) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C32 C42 C43 C44 -176.0(4) . . . . ?
C42 C43 C44 C45 3.2(8) . . . . ?
C42 C43 C44 N44 -175.2(5) . . . . ?
C43 C44 C45 C46 -1.8(7) . . . . ?
N44 C44 C45 C46 176.6(5) . . . . ?
C44 C45 C46 C41 -2.2(6) . . . . ?
O41 C41 C46 C45 -176.8(3) . . . . ?
C42 C41 C46 C45 4.6(5) . . . . ?
C43 C44 N44 O45 176.1(6) . . . . ?
C45 C44 N44 O45 -2.3(9) . . . . ?
C43 C44 N44 O43 -3.0(9) . . . . ?
C45 C44 N44 O43 178.5(6) . . . . ?

_refine_diff_density_max         2.332
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.128

_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_BB10B
_database_code_depnum_ccdc_archive 'CCDC 1850856'
loop_
_audit_author_name
_audit_author_address
'Ferdinand Belaj'
;University of Graz
Austria
;
_audit_update_record             
;
2018-06-21 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'

_chemical_compound_source        'synthetical product'

_chemical_name_systematic        
'tetra(n-butyl)ammonium trichloro-[2-(4,4-dimethyl-4,5-di-hydro-1,3-oxazol-2-yl)-6-methoxyphenolato-N,O]-oxo-rhenate(V)'
_chemical_name_common            
'tetra(n-butyl)ammonium trichloro-[2-(4,4-dimethyl-4,5-di-hydro-1,3-oxazol-2-yl)-6-methoxyphenolato-N,O]-oxo-rhenate(V)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 Cl3 N O4 Re, C16 H36 N'
_chemical_formula_sum            'C28 H50 Cl3 N2 O4 Re'
_chemical_formula_weight         771.25

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'
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   22.2603(7)
_cell_length_b                   9.1943(3)
_cell_length_c                   16.4089(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3358.37(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9479
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      31.04

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.890
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  1.000
_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            45431
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9763
_reflns_number_gt                9122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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 absolute configuration was established by anomalous dispersion effects in
 the diffraction measurements on the crystal.
 
 The non-hydrogen atoms were refined with anisotropic displacement parameters
 without any constraints.
 
 The H atoms of the phenyl ring were put at the external bisectors of the
 C-C-C angles at C-H distances of 0.95 Å and a common isotropic displacement
 parameter was refined (AFIX 43 of SHELXL).
 
 The H atoms of the CH₂ groups were refined with common isotropic
 displacement parameters for the H atoms of equivalent groups 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 X-C bond,
 and C-H distances of 0.98 Å (AFIX 137 of SHELXL).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²] 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_abs_structure_details 
;
 Flack x determined using 4213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9763
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0361
_refine_ls_wR_factor_gt          0.0354
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.39545(2) 0.58364(2) 0.50150(2) 0.01397(3) Uani 1 1 d . . . . .
O1 O 0.39395(8) 0.6172(3) 0.40082(14) 0.0190(4) Uani 1 1 d . . . . .
Cl1 Cl 0.49431(2) 0.48232(7) 0.49686(6) 0.02197(12) Uani 1 1 d . . . . .
Cl2 Cl 0.35465(3) 0.34534(6) 0.49949(7) 0.02666(12) Uani 1 1 d . . . . .
Cl3 Cl 0.29760(3) 0.67582(8) 0.53173(4) 0.02113(13) Uani 1 1 d . . . . .
O11 O 0.48624(11) 0.9700(3) 0.58485(16) 0.0350(6) Uani 1 1 d . . . . .
C12 C 0.46498(13) 0.8327(3) 0.58545(19) 0.0229(6) Uani 1 1 d . . . . .
N13 N 0.43338(10) 0.7940(2) 0.52263(13) 0.0195(5) Uani 1 1 d . . . . .
C14 C 0.43404(15) 0.9189(3) 0.4627(2) 0.0291(7) Uani 1 1 d . . . . .
C15 C 0.45741(18) 1.0421(4) 0.5159(3) 0.0515(14) Uani 1 1 d . . . . .
H151 H 0.4867 1.1025 0.4856 0.052(9) Uiso 1 1 calc R U . . .
H152 H 0.4240 1.1049 0.5346 0.052(9) Uiso 1 1 calc R U . . .
C16 C 0.47839(17) 0.8819(5) 0.3944(3) 0.0430(10) Uani 1 1 d . . . . .
H161 H 0.4637 0.7973 0.3641 0.054(7) Uiso 1 1 calc R U . . .
H162 H 0.5178 0.8596 0.4181 0.054(7) Uiso 1 1 calc R U . . .
H163 H 0.4821 0.9652 0.3575 0.054(7) Uiso 1 1 calc R U . . .
C17 C 0.37193(15) 0.9541(4) 0.4293(2) 0.0323(7) Uani 1 1 d . . . . .
H171 H 0.3440 0.9697 0.4746 0.036(6) Uiso 1 1 calc R U . . .
H172 H 0.3578 0.8729 0.3957 0.036(6) Uiso 1 1 calc R U . . .
H173 H 0.3741 1.0424 0.3959 0.036(6) Uiso 1 1 calc R U . . .
O21 O 0.40692(10) 0.5674(2) 0.62082(14) 0.0191(4) Uani 1 1 d . . . . .
C21 C 0.45155(12) 0.6119(3) 0.66919(16) 0.0201(5) Uani 1 1 d . . . . .
C22 C 0.48091(12) 0.7444(3) 0.65639(16) 0.0223(6) Uani 1 1 d . . . . .
C23 C 0.52486(14) 0.7944(4) 0.71148(19) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.5440 0.8855 0.7031 0.036(6) Uiso 1 1 calc R U . . .
C24 C 0.53966(17) 0.7092(4) 0.7780(2) 0.0349(9) Uani 1 1 d . . . . .
H24 H 0.5691 0.7422 0.8156 0.036(6) Uiso 1 1 calc R U . . .
C25 C 0.51203(15) 0.5762(4) 0.79014(19) 0.0330(8) Uani 1 1 d . . . . .
H25 H 0.5229 0.5183 0.8358 0.036(6) Uiso 1 1 calc R U . . .
C26 C 0.46870(13) 0.5266(4) 0.73656(17) 0.0243(6) Uani 1 1 d . . . . .
O26 O 0.43967(10) 0.3963(2) 0.75254(13) 0.0284(5) Uani 1 1 d . . . . .
C27 C 0.45389(16) 0.2826(4) 0.6966(2) 0.0304(8) Uani 1 1 d . . . . .
H271 H 0.4971 0.2621 0.6989 0.039(6) Uiso 1 1 calc R U . . .
H272 H 0.4430 0.3128 0.6413 0.039(6) Uiso 1 1 calc R U . . .
H273 H 0.4314 0.1947 0.7112 0.039(6) Uiso 1 1 calc R U . . .
N1 N 0.23176(10) 0.4906(3) 0.28847(13) 0.0179(4) Uani 1 1 d . . . . .
C31 C 0.23180(13) 0.4337(3) 0.37495(17) 0.0208(5) Uani 1 1 d . . . . .
H311 H 0.2486 0.5102 0.4107 0.022(3) Uiso 1 1 calc R U . . .
H312 H 0.2595 0.3495 0.3774 0.022(3) Uiso 1 1 calc R U . . .
C32 C 0.17127(13) 0.3864(3) 0.41026(18) 0.0231(6) Uani 1 1 d . . . . .
H321 H 0.1447 0.4719 0.4169 0.032(3) Uiso 1 1 calc R U . . .
H322 H 0.1514 0.3168 0.3729 0.032(3) Uiso 1 1 calc R U . . .
C33 C 0.18239(11) 0.3147(3) 0.4928(2) 0.0246(6) Uani 1 1 d . . . . .
H331 H 0.2070 0.2261 0.4846 0.042(4) Uiso 1 1 calc R U . . .
H332 H 0.2057 0.3823 0.5275 0.042(4) Uiso 1 1 calc R U . . .
C34 C 0.12479(14) 0.2733(4) 0.53678(19) 0.0299(7) Uani 1 1 d . . . . .
H341 H 0.1019 0.2048 0.5033 0.042(6) Uiso 1 1 calc R U . . .
H342 H 0.1007 0.3608 0.5464 0.042(6) Uiso 1 1 calc R U . . .
H343 H 0.1347 0.2277 0.5891 0.042(6) Uiso 1 1 calc R U . . .
C41 C 0.21321(13) 0.3736(3) 0.22736(17) 0.0201(5) Uani 1 1 d . . . . .
H411 H 0.1723 0.3399 0.2414 0.022(3) Uiso 1 1 calc R U . . .
H412 H 0.2112 0.4183 0.1725 0.022(3) Uiso 1 1 calc R U . . .
C42 C 0.25418(13) 0.2425(3) 0.22307(19) 0.0251(6) Uani 1 1 d . . . . .
H421 H 0.2590 0.1999 0.2781 0.032(3) Uiso 1 1 calc R U . . .
H422 H 0.2943 0.2723 0.2032 0.032(3) Uiso 1 1 calc R U . . .
C43 C 0.22740(15) 0.1297(4) 0.1656(2) 0.0303(7) Uani 1 1 d . . . . .
H431 H 0.1874 0.1002 0.1862 0.042(4) Uiso 1 1 calc R U . . .
H432 H 0.2217 0.1743 0.1112 0.042(4) Uiso 1 1 calc R U . . .
C44 C 0.26651(18) -0.0037(4) 0.1570(2) 0.0422(9) Uani 1 1 d . . . . .
H441 H 0.2729 -0.0475 0.2108 0.058(8) Uiso 1 1 calc R U . . .
H442 H 0.3053 0.0240 0.1335 0.058(8) Uiso 1 1 calc R U . . .
H443 H 0.2467 -0.0743 0.1212 0.058(8) Uiso 1 1 calc R U . . .
C51 C 0.18597(13) 0.6122(3) 0.2782(2) 0.0209(6) Uani 1 1 d . . . . .
H511 H 0.1876 0.6467 0.2211 0.022(3) Uiso 1 1 calc R U . . .
H512 H 0.1454 0.5712 0.2873 0.022(3) Uiso 1 1 calc R U . . .
C52 C 0.19385(13) 0.7424(3) 0.33402(19) 0.0251(6) Uani 1 1 d . . . . .
H521 H 0.2328 0.7903 0.3229 0.032(3) Uiso 1 1 calc R U . . .
H522 H 0.1936 0.7104 0.3916 0.032(3) Uiso 1 1 calc R U . . .
C53 C 0.14237(14) 0.8488(4) 0.3188(2) 0.0329(7) Uani 1 1 d . . . . .
H531 H 0.1037 0.8003 0.3311 0.042(4) Uiso 1 1 calc R U . . .
H532 H 0.1421 0.8772 0.2606 0.042(4) Uiso 1 1 calc R U . . .
C54 C 0.14835(17) 0.9854(4) 0.3716(3) 0.0465(10) Uani 1 1 d . . . . .
H541 H 0.1871 1.0320 0.3608 0.058(8) Uiso 1 1 calc R U . . .
H542 H 0.1459 0.9583 0.4293 0.058(8) Uiso 1 1 calc R U . . .
H543 H 0.1158 1.0532 0.3585 0.058(8) Uiso 1 1 calc R U . . .
C61 C 0.29541(12) 0.5442(3) 0.27243(18) 0.0209(6) Uani 1 1 d . . . . .
H611 H 0.3044 0.6239 0.3111 0.022(3) Uiso 1 1 calc R U . . .
H612 H 0.3237 0.4637 0.2843 0.022(3) Uiso 1 1 calc R U . . .
C62 C 0.30748(14) 0.5985(3) 0.1865(2) 0.0236(6) Uani 1 1 d . . . . .
H621 H 0.2772 0.6729 0.1720 0.032(3) Uiso 1 1 calc R U . . .
H622 H 0.3033 0.5166 0.1477 0.032(3) Uiso 1 1 calc R U . . .
C63 C 0.36994(14) 0.6638(4) 0.1785(2) 0.0345(7) Uani 1 1 d . . . . .
H631 H 0.3743 0.7445 0.2180 0.042(4) Uiso 1 1 calc R U . . .
H632 H 0.4002 0.5888 0.1922 0.042(4) Uiso 1 1 calc R U . . .
C64 C 0.38212(15) 0.7207(4) 0.0933(2) 0.0339(8) Uani 1 1 d . . . . .
H641 H 0.3511 0.7913 0.0784 0.046(7) Uiso 1 1 calc R U . . .
H642 H 0.3816 0.6396 0.0546 0.046(7) Uiso 1 1 calc R U . . .
H643 H 0.4216 0.7678 0.0920 0.046(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 1.681(2) . yes
Re1 O21 1.980(2) . yes
Re1 N13 2.139(2) . yes
Re1 Cl1 2.3909(5) . yes
Re1 Cl2 2.3720(6) . yes
Re1 Cl3 2.3893(6) . yes
O11 C12 1.348(4) . ?
O11 C15 1.460(4) . ?
C12 N13 1.298(4) . yes
C12 C22 1.463(4) . ?
N13 C14 1.511(4) . ?
C14 C15 1.522(5) . ?
C14 C17 1.522(5) . ?
C14 C16 1.532(5) . ?
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 1.336(4) . ?
C21 C22 1.398(4) . ?
C21 C26 1.408(4) . ?
C22 C23 1.409(4) . ?
C23 C24 1.383(5) . ?
C23 H23 0.95 . ?
C24 C25 1.383(6) . ?
C24 H24 0.95 . ?
C25 C26 1.382(4) . ?
C25 H25 0.95 . ?
C26 O26 1.386(4) . ?
O26 C27 1.427(4) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
N1 C31 1.513(3) . ?
N1 C51 1.522(4) . ?
N1 C61 1.523(3) . ?
N1 C41 1.528(3) . ?
C31 C32 1.530(4) . ?
C31 H311 0.99 . ?
C31 H312 0.99 . ?
C32 C33 1.526(4) . ?
C32 H321 0.99 . ?
C32 H322 0.99 . ?
C33 C34 1.520(4) . ?
C33 H331 0.99 . ?
C33 H332 0.99 . ?
C34 H341 0.98 . ?
C34 H342 0.98 . ?
C34 H343 0.98 . ?
C41 C42 1.513(4) . ?
C41 H411 0.99 . ?
C41 H412 0.99 . ?
C42 C43 1.523(4) . ?
C42 H421 0.99 . ?
C42 H422 0.99 . ?
C43 C44 1.511(5) . ?
C43 H431 0.99 . ?
C43 H432 0.99 . ?
C44 H441 0.98 . ?
C44 H442 0.98 . ?
C44 H443 0.98 . ?
C51 C52 1.517(4) . ?
C51 H511 0.99 . ?
C51 H512 0.99 . ?
C52 C53 1.528(4) . ?
C52 H521 0.99 . ?
C52 H522 0.99 . ?
C53 C54 1.531(5) . ?
C53 H531 0.99 . ?
C53 H532 0.99 . ?
C54 H541 0.98 . ?
C54 H542 0.98 . ?
C54 H543 0.98 . ?
C61 C62 1.520(4) . ?
C61 H611 0.99 . ?
C61 H612 0.99 . ?
C62 C63 1.520(4) . ?
C62 H621 0.99 . ?
C62 H622 0.99 . ?
C63 C64 1.516(5) . ?
C63 H631 0.99 . ?
C63 H632 0.99 . ?
C64 H641 0.98 . ?
C64 H642 0.98 . ?
C64 H643 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 171.18(9) . . yes
Cl1 Re1 Cl3 169.71(3) . . yes
N13 Re1 Cl2 171.40(6) . . yes
O1 Re1 N13 90.08(10) . . ?
O21 Re1 N13 81.76(8) . . ?
O1 Re1 Cl2 98.52(9) . . ?
O21 Re1 Cl2 89.64(7) . . ?
O1 Re1 Cl3 96.95(7) . . ?
O21 Re1 Cl3 86.50(7) . . ?
N13 Re1 Cl3 90.31(6) . . ?
Cl2 Re1 Cl3 88.94(2) . . ?
O1 Re1 Cl1 93.34(7) . . ?
O21 Re1 Cl1 83.31(7) . . ?
N13 Re1 Cl1 89.66(6) . . ?
Cl2 Re1 Cl1 89.55(2) . . ?
C12 O11 C15 106.1(2) . . ?
N13 C12 O11 116.2(3) . . ?
N13 C12 C22 127.7(3) . . ?
O11 C12 C22 116.1(3) . . ?
C12 N13 C14 107.6(2) . . yes
C12 N13 Re1 126.2(2) . . yes
C14 N13 Re1 125.83(17) . . yes
N13 C14 C15 101.3(3) . . ?
N13 C14 C17 112.8(3) . . ?
C15 C14 C17 111.0(3) . . ?
N13 C14 C16 108.3(3) . . ?
C15 C14 C16 111.4(3) . . ?
C17 C14 C16 111.6(3) . . ?
O11 C15 C14 104.9(3) . . ?
O11 C15 H151 110.8 . . ?
C14 C15 H151 110.8 . . ?
O11 C15 H152 110.8 . . ?
C14 C15 H152 110.8 . . ?
H151 C15 H152 108.8 . . ?
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 131.33(19) . . yes
O21 C21 C22 121.7(3) . . ?
O21 C21 C26 119.8(3) . . ?
C22 C21 C26 118.5(3) . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 C12 119.3(2) . . ?
C23 C22 C12 119.8(3) . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 O26 119.3(3) . . ?
C25 C26 C21 120.3(3) . . ?
O26 C26 C21 120.2(3) . . ?
C26 O26 C27 114.1(2) . . yes
O26 C27 H271 109.5 . . ?
O26 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
O26 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C31 N1 C51 111.0(2) . . ?
C31 N1 C61 105.9(2) . . ?
C51 N1 C61 111.5(2) . . ?
C31 N1 C41 111.8(2) . . ?
C51 N1 C41 105.3(2) . . ?
C61 N1 C41 111.4(2) . . ?
N1 C31 C32 116.9(2) . . ?
N1 C31 H311 108.1 . . ?
C32 C31 H311 108.1 . . ?
N1 C31 H312 108.1 . . ?
C32 C31 H312 108.1 . . ?
H311 C31 H312 107.3 . . ?
C33 C32 C31 108.4(2) . . ?
C33 C32 H321 110.0 . . ?
C31 C32 H321 110.0 . . ?
C33 C32 H322 110.0 . . ?
C31 C32 H322 110.0 . . ?
H321 C32 H322 108.4 . . ?
C34 C33 C32 113.1(2) . . ?
C34 C33 H331 109.0 . . ?
C32 C33 H331 109.0 . . ?
C34 C33 H332 109.0 . . ?
C32 C33 H332 109.0 . . ?
H331 C33 H332 107.8 . . ?
C33 C34 H341 109.5 . . ?
C33 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C33 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C42 C41 N1 115.4(2) . . ?
C42 C41 H411 108.4 . . ?
N1 C41 H411 108.4 . . ?
C42 C41 H412 108.4 . . ?
N1 C41 H412 108.4 . . ?
H411 C41 H412 107.5 . . ?
C41 C42 C43 109.6(2) . . ?
C41 C42 H421 109.8 . . ?
C43 C42 H421 109.8 . . ?
C41 C42 H422 109.8 . . ?
C43 C42 H422 109.8 . . ?
H421 C42 H422 108.2 . . ?
C44 C43 C42 112.6(3) . . ?
C44 C43 H431 109.1 . . ?
C42 C43 H431 109.1 . . ?
C44 C43 H432 109.1 . . ?
C42 C43 H432 109.1 . . ?
H431 C43 H432 107.8 . . ?
C43 C44 H441 109.5 . . ?
C43 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C43 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C52 C51 N1 115.8(2) . . ?
C52 C51 H511 108.3 . . ?
N1 C51 H511 108.3 . . ?
C52 C51 H512 108.3 . . ?
N1 C51 H512 108.3 . . ?
H511 C51 H512 107.4 . . ?
C51 C52 C53 108.7(2) . . ?
C51 C52 H521 110.0 . . ?
C53 C52 H521 110.0 . . ?
C51 C52 H522 110.0 . . ?
C53 C52 H522 110.0 . . ?
H521 C52 H522 108.3 . . ?
C52 C53 C54 111.6(3) . . ?
C52 C53 H531 109.3 . . ?
C54 C53 H531 109.3 . . ?
C52 C53 H532 109.3 . . ?
C54 C53 H532 109.3 . . ?
H531 C53 H532 108.0 . . ?
C53 C54 H541 109.5 . . ?
C53 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C53 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
C62 C61 N1 115.5(2) . . ?
C62 C61 H611 108.4 . . ?
N1 C61 H611 108.4 . . ?
C62 C61 H612 108.4 . . ?
N1 C61 H612 108.4 . . ?
H611 C61 H612 107.5 . . ?
C61 C62 C63 111.8(3) . . ?
C61 C62 H621 109.3 . . ?
C63 C62 H621 109.3 . . ?
C61 C62 H622 109.3 . . ?
C63 C62 H622 109.3 . . ?
H621 C62 H622 107.9 . . ?
C64 C63 C62 112.3(3) . . ?
C64 C63 H631 109.1 . . ?
C62 C63 H631 109.1 . . ?
C64 C63 H632 109.1 . . ?
C62 C63 H632 109.1 . . ?
H631 C63 H632 107.9 . . ?
C63 C64 H641 109.5 . . ?
C63 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C63 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 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 9.2(4) . . . . ?
C15 O11 C12 C22 -171.6(3) . . . . ?
O11 C12 N13 C14 4.0(4) . . . . yes
C22 C12 N13 C14 -175.1(3) . . . . yes
O11 C12 N13 Re1 177.79(19) . . . . yes
C22 C12 N13 Re1 -1.4(4) . . . . yes
C12 N13 C14 C15 -14.6(3) . . . . ?
Re1 N13 C14 C15 171.6(2) . . . . ?
C12 N13 C14 C17 -133.4(3) . . . . ?
Re1 N13 C14 C17 52.8(4) . . . . ?
C12 N13 C14 C16 102.6(3) . . . . ?
Re1 N13 C14 C16 -71.2(3) . . . . ?
C12 O11 C15 C14 -17.9(4) . . . . ?
N13 C14 C15 O11 19.2(4) . . . . ?
C17 C14 C15 O11 139.2(3) . . . . ?
C16 C14 C15 O11 -95.7(4) . . . . ?
Re1 O21 C21 C22 38.4(4) . . . . ?
Re1 O21 C21 C26 -143.6(2) . . . . ?
O21 C21 C22 C23 175.3(3) . . . . ?
C26 C21 C22 C23 -2.7(4) . . . . ?
O21 C21 C22 C12 -3.8(4) . . . . ?
C26 C21 C22 C12 178.3(3) . . . . ?
N13 C12 C22 C21 -13.0(5) . . . . yes
O11 C12 C22 C21 167.8(3) . . . . yes
N13 C12 C22 C23 167.9(3) . . . . yes
O11 C12 C22 C23 -11.3(4) . . . . yes
C21 C22 C23 C24 1.3(4) . . . . ?
C12 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 O26 -176.8(3) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
O21 C21 C26 C25 -175.6(3) . . . . ?
C22 C21 C26 C25 2.4(4) . . . . ?
O21 C21 C26 O26 0.4(4) . . . . ?
C22 C21 C26 O26 178.4(2) . . . . ?
C25 C26 O26 C27 -111.8(3) . . . . yes
C21 C26 O26 C27 72.1(3) . . . . yes
C51 N1 C31 C32 52.9(3) . . . . ?
C61 N1 C31 C32 174.1(2) . . . . ?
C41 N1 C31 C32 -64.4(3) . . . . ?
N1 C31 C32 C33 172.6(2) . . . . ?
C31 C32 C33 C34 175.6(3) . . . . ?
C31 N1 C41 C42 -62.1(3) . . . . ?
C51 N1 C41 C42 177.2(3) . . . . ?
C61 N1 C41 C42 56.2(3) . . . . ?
N1 C41 C42 C43 175.1(2) . . . . ?
C41 C42 C43 C44 179.0(3) . . . . ?
C31 N1 C51 C52 57.7(3) . . . . ?
C61 N1 C51 C52 -60.1(3) . . . . ?
C41 N1 C51 C52 178.9(3) . . . . ?
N1 C51 C52 C53 -176.8(3) . . . . ?
C51 C52 C53 C54 -178.4(3) . . . . ?
C31 N1 C61 C62 176.4(2) . . . . ?
C51 N1 C61 C62 -62.8(3) . . . . ?
C41 N1 C61 C62 54.6(3) . . . . ?
N1 C61 C62 C63 174.2(3) . . . . ?
C61 C62 C63 C64 -179.1(3) . . . . ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.063

_shelxl_version_number           2014/6

