# 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_10rmsc2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1431542'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 N2 O5 Re'
_chemical_formula_sum            'C17 H15 N2 O5 Re'
_chemical_formula_weight         513.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.041(5)
_cell_length_b                   14.996(5)
_cell_length_c                   14.385(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.333(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1716.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.33

_exptl_crystal_description       CUBOID
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    7.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26990
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4267
_reflns_number_gt                3620
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0042P)²+22.0389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4243
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.04315(2) 0.270104(13) 0.347917(16) 0.02207(7) Uani 1 1 d . . .
C3 C -0.1608(8) 0.2269(4) 0.2768(5) 0.0325(13) Uani 1 1 d . . .
N1 N 0.2735(5) 0.3160(3) 0.4371(3) 0.0223(9) Uani 1 1 d . . .
O12 O 0.1707(6) 0.1460(3) 0.3632(3) 0.0356(11) Uani 1 1 d . . .
C27 C 0.6773(8) 0.4799(4) 0.6817(4) 0.0329(14) Uani 1 1 d . . .
H27A H 0.7849 0.4944 0.7166 0.049 Uiso 1 1 calc R . .
H27C H 0.6035 0.4596 0.7241 0.049 Uiso 1 1 calc R . .
H27B H 0.6304 0.5319 0.6490 0.049 Uiso 1 1 calc R . .
N2 N 0.6974(6) 0.4096(3) 0.6140(3) 0.0249(10) Uani 1 1 d . . .
C1 C -0.0651(7) 0.3815(4) 0.3549(4) 0.0263(11) Uani 1 1 d . . .
C2 C 0.1111(7) 0.3110(4) 0.2331(4) 0.0287(12) Uani 1 1 d . . .
O11 O -0.0064(5) 0.2186(3) 0.4791(3) 0.0301(9) Uani 1 1 d . . .
C24 C 0.5719(8) 0.3121(5) 0.4870(5) 0.0371(11) Uani 1 1 d . . .
H24 H 0.6754 0.2877 0.4792 0.045 Uiso 1 1 calc R . .
O2 O 0.1530(6) 0.3366(3) 0.1644(3) 0.0404(11) Uani 1 1 d . . .
C26 C 0.8599(8) 0.3670(5) 0.6227(6) 0.0431(17) Uani 1 1 d . . .
H26C H 0.9385 0.3995 0.6667 0.065 Uiso 1 1 calc R . .
H26B H 0.8985 0.3662 0.5626 0.065 Uiso 1 1 calc R . .
H26A H 0.8509 0.3070 0.6446 0.065 Uiso 1 1 calc R . .
O1 O -0.1319(5) 0.4496(3) 0.3619(3) 0.0368(10) Uani 1 1 d . . .
O3 O -0.2855(6) 0.2030(3) 0.2346(4) 0.0500(14) Uani 1 1 d . . .
C23 C 0.5625(8) 0.3779(4) 0.5568(5) 0.0398(12) Uani 1 1 d . . .
C22 C 0.3996(8) 0.4108(4) 0.5626(6) 0.0429(12) Uani 1 1 d . . .
H22 H 0.3844 0.4546 0.6064 0.051 Uiso 1 1 calc R . .
C12 C 0.1742(8) 0.1062(4) 0.4439(5) 0.0378(16) Uani 1 1 d . . .
C25 C 0.4288(7) 0.2843(4) 0.4308(5) 0.0323(9) Uani 1 1 d . . .
H25 H 0.4392 0.2410 0.3857 0.039 Uiso 1 1 calc R . .
C11 C 0.0779(7) 0.1486(4) 0.5100(5) 0.0348(15) Uani 1 1 d . . .
C14 C 0.2968(9) -0.0271(4) 0.5395(6) 0.0429(12) Uani 1 1 d . . .
H14 H 0.3596 -0.0782 0.5331 0.051 Uiso 1 1 calc R . .
C15 C 0.2502(8) -0.0158(4) 0.6246(5) 0.0398(12) Uani 1 1 d . . .
H15 H 0.2914 -0.0575 0.6701 0.048 Uiso 1 1 calc R . .
C17 C 0.0692(7) 0.1210(4) 0.6021(5) 0.0323(9) Uani 1 1 d . . .
H17 H -0.0003 0.1554 0.6341 0.039 Uiso 1 1 calc R . .
C16 C 0.1476(7) 0.0508(5) 0.6530(5) 0.0371(11) Uani 1 1 d . . .
H16 H 0.1292 0.0475 0.7153 0.045 Uiso 1 1 calc R . .
C13 C 0.2655(8) 0.0262(4) 0.4584(5) 0.0383(11) Uani 1 1 d . . .
H13 H 0.3120 0.0056 0.4069 0.046 Uiso 1 1 calc R . .
C21 C 0.2643(8) 0.3782(4) 0.5038(5) 0.0383(11) Uani 1 1 d . . .
H21 H 0.1586 0.4005 0.5103 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Re01 C1 1.893(6) . ?
Re01 C2 1.915(7) . ?
Re01 C3 1.916(6) . ?
Re01 O12 2.121(4) . ?
Re01 O11 2.129(4) . ?
Re01 N1 2.205(4) . ?
C3 O3 1.152(7) . ?
N1 C21 1.348(8) . ?
N1 C25 1.352(7) . ?
O12 C12 1.302(8) . ?
C27 N2 1.460(7) . ?
C27 H27A 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27B 0.9600 . ?
N2 C23 1.349(7) . ?
N2 C26 1.444(8) . ?
C1 O1 1.165(7) . ?
C2 O2 1.154(8) . ?
O11 C11 1.293(7) . ?
C24 C25 1.372(8) . ?
C24 C23 1.418(11) . ?
C24 H24 0.9300 . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C23 C22 1.413(10) . ?
C22 C21 1.368(9) . ?
C22 H22 0.9300 . ?
C12 C13 1.406(8) . ?
C12 C11 1.456(10) . ?
C25 H25 0.9300 . ?
C11 C17 1.399(9) . ?
C14 C15 1.342(11) . ?
C14 C13 1.405(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(10) . ?
C15 H15 0.9300 . ?
C17 C16 1.381(9) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re01 C2 87.4(2) . . ?
C1 Re01 C3 87.8(3) . . ?
C2 Re01 C3 88.7(3) . . ?
C1 Re01 O12 171.1(2) . . ?
C2 Re01 O12 100.1(2) . . ?
C3 Re01 O12 97.0(2) . . ?
C1 Re01 O11 97.3(2) . . ?
C2 Re01 O11 173.9(2) . . ?
C3 Re01 O11 95.5(2) . . ?
O12 Re01 O11 74.90(18) . . ?
C1 Re01 N1 92.7(2) . . ?
C2 Re01 N1 94.7(2) . . ?
C3 Re01 N1 176.6(2) . . ?
O12 Re01 N1 82.01(16) . . ?
O11 Re01 N1 81.20(17) . . ?
O3 C3 Re01 178.2(6) . . ?
C21 N1 C25 116.0(5) . . ?
C21 N1 Re01 120.2(4) . . ?
C25 N1 Re01 123.9(4) . . ?
C12 O12 Re01 116.2(4) . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C23 N2 C26 122.3(6) . . ?
C23 N2 C27 120.3(5) . . ?
C26 N2 C27 116.6(5) . . ?
O1 C1 Re01 178.0(5) . . ?
O2 C2 Re01 179.1(5) . . ?
C11 O11 Re01 116.3(4) . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N2 C26 H26C 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
N2 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
N2 C23 C22 120.7(7) . . ?
N2 C23 C24 123.8(6) . . ?
C22 C23 C24 115.4(6) . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
O12 C12 C13 117.8(7) . . ?
O12 C12 C11 115.9(5) . . ?
C13 C12 C11 126.2(7) . . ?
N1 C25 C24 123.9(6) . . ?
N1 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
O11 C11 C17 118.1(7) . . ?
O11 C11 C12 115.6(6) . . ?
C17 C11 C12 126.4(6) . . ?
C15 C14 C13 130.2(7) . . ?
C15 C14 H14 114.9 . . ?
C13 C14 H14 114.9 . . ?
C14 C15 C16 127.8(6) . . ?
C14 C15 H15 116.1 . . ?
C16 C15 H15 116.1 . . ?
C16 C17 C11 130.2(7) . . ?
C16 C17 H17 114.9 . . ?
C11 C17 H17 114.9 . . ?
C17 C16 C15 129.4(7) . . ?
C17 C16 H16 115.3 . . ?
C15 C16 H16 115.3 . . ?
C14 C13 C12 129.4(7) . . ?
C14 C13 H13 115.3 . . ?
C12 C13 H13 115.3 . . ?
N1 C21 C22 124.5(6) . . ?
N1 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 O3 0.93 2.58 3.449(8) 155.4 3_556
C22 H22 O1 0.93 2.58 3.297(9) 134.1 3_566
C25 H25 O12 0.93 2.57 2.994(7) 108.4 .
C27 H27C O12 0.96 2.55 3.229(8) 128.0 4_666

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.397
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.182
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_13rmsc1_0ma
_database_code_depnum_ccdc_archive 'CCDC 1431543'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 N2 O5 Re'
_chemical_formula_sum            ' 	C13 H9 N2 O5 Re'
_chemical_formula_weight         459.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  ' 	-P 2ybc'

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

_cell_length_a                   16.090(5)
_cell_length_b                   6.675(5)
_cell_length_c                   14.052(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 112.128(5)
_cell_angle_gamma                90.000
_cell_volume                     1398.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.79

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864.0
_exptl_absorpt_coefficient_mu    8.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50739
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         28.37
_reflns_number_total             3491
_reflns_number_gt                2945
_reflns_threshold_expression     >2σ(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0087P)²+5.1073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3479
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.792117(12) 0.28540(3) 0.998881(12) 0.02170(6) Uani 1 1 d . . .
O12 O 0.7458(2) 0.4264(4) 0.8518(2) 0.0256(6) Uani 1 1 d . . .
O2 O 0.9679(2) 0.5146(6) 1.0977(3) 0.0427(9) Uani 1 1 d . . .
O11 O 0.66801(19) 0.1411(5) 0.9118(2) 0.0234(6) Uani 1 1 d . . .
O3 O 0.7099(3) 0.5919(6) 1.1011(3) 0.0499(10) Uani 1 1 d . . .
C12 C 0.6766(3) 0.3462(6) 0.7812(3) 0.0213(8) Uani 1 1 d . . .
C1 C 0.8320(3) 0.1297(7) 1.1208(3) 0.0280(9) Uani 1 1 d . . .
N1 N 0.8415(2) 0.0617(5) 0.9184(3) 0.0236(8) Uani 1 1 d . . .
O1 O 0.8586(2) 0.0308(6) 1.1935(3) 0.0414(9) Uani 1 1 d . . .
N2 N 0.8535(3) -0.2225(6) 0.8482(3) 0.0318(9) Uani 1 1 d . . .
C22 C 0.9107(3) -0.0932(7) 0.8293(4) 0.0355(11) Uani 1 1 d . . .
H22 H 0.9476 -0.1201 0.7934 0.043 Uiso 1 1 calc R . .
C15 C 0.5174(3) 0.2141(7) 0.5754(3) 0.0311(10) Uani 1 1 d . . .
H15 H 0.4766 0.1980 0.5083 0.037 Uiso 1 1 calc R . .
C2 C 0.9024(3) 0.4264(7) 1.0597(3) 0.0283(10) Uani 1 1 d . . .
C3 C 0.7395(3) 0.4772(7) 1.0622(4) 0.0318(10) Uani 1 1 d . . .
C21 C 0.9032(3) 0.0824(7) 0.8733(4) 0.0319(10) Uani 1 1 d . . .
H21 H 0.9349 0.1988 0.8731 0.038 Uiso 1 1 calc R . .
C11 C 0.6333(3) 0.1835(6) 0.8157(3) 0.0212(8) Uani 1 1 d . . .
C13 C 0.6494(3) 0.4222(7) 0.6806(3) 0.0263(9) Uani 1 1 d . . .
H13 H 0.6821 0.5319 0.6734 0.032 Uiso 1 1 calc R . .
C14 C 0.5822(3) 0.3604(7) 0.5913(3) 0.0293(10) Uani 1 1 d . . .
H14 H 0.5799 0.4276 0.5324 0.035 Uiso 1 1 calc R . .
C23 C 0.8127(3) -0.1247(7) 0.9014(4) 0.0302(10) Uani 1 1 d . . .
H23 H 0.7699 -0.1804 0.9232 0.036 Uiso 1 1 calc R . .
C17 C 0.5570(3) 0.0767(7) 0.7528(3) 0.0289(10) Uani 1 1 d . . .
H17 H 0.5368 -0.0186 0.7874 0.035 Uiso 1 1 calc R . .
C16 C 0.5070(3) 0.0884(7) 0.6490(3) 0.0326(11) Uani 1 1 d . . .
H16 H 0.4591 -0.0007 0.6246 0.039 Uiso 1 1 calc R . .
H2 H 0.841(4) -0.337(8) 0.828(4) 0.037(15) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.897(5) . ?
Re1 C2 1.903(5) . ?
Re1 C3 1.928(5) . ?
Re1 O12 2.134(3) . ?
Re1 O11 2.138(3) . ?
Re1 N1 2.195(4) . ?
O12 C12 1.296(5) . ?
O2 C2 1.148(6) . ?
O11 C11 1.285(5) . ?
O3 C3 1.143(6) . ?
C12 C13 1.407(6) . ?
C12 C11 1.467(6) . ?
C1 O1 1.154(5) . ?
N1 C23 1.318(6) . ?
N1 C21 1.371(6) . ?
N2 C23 1.336(6) . ?
N2 C22 1.359(6) . ?
N2 H2 0.81(6) . ?
C22 C21 1.351(7) . ?
C22 H22 0.9300 . ?
C15 C14 1.384(7) . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
C11 C17 1.407(6) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C17 C16 1.377(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C2 85.68(19) . . ?
C1 Re1 C3 90.3(2) . . ?
C2 Re1 C3 87.8(2) . . ?
C1 Re1 O12 172.92(16) . . ?
C2 Re1 O12 98.22(16) . . ?
C3 Re1 O12 95.77(17) . . ?
C1 Re1 O11 101.25(16) . . ?
C2 Re1 O11 172.53(15) . . ?
C3 Re1 O11 94.90(17) . . ?
O12 Re1 O11 74.61(11) . . ?
C1 Re1 N1 91.59(17) . . ?
C2 Re1 N1 96.32(17) . . ?
C3 Re1 N1 175.58(17) . . ?
O12 Re1 N1 82.14(13) . . ?
O11 Re1 N1 80.80(13) . . ?
C12 O12 Re1 116.4(3) . . ?
C11 O11 Re1 116.4(3) . . ?
O12 C12 C13 118.2(4) . . ?
O12 C12 C11 115.5(4) . . ?
C13 C12 C11 126.3(4) . . ?
O1 C1 Re1 177.2(4) . . ?
C23 N1 C21 106.1(4) . . ?
C23 N1 Re1 124.4(3) . . ?
C21 N1 Re1 129.4(3) . . ?
C23 N2 C22 108.1(4) . . ?
C23 N2 H2 123(4) . . ?
C22 N2 H2 129(4) . . ?
C21 C22 N2 106.1(4) . . ?
C21 C22 H22 126.9 . . ?
N2 C22 H22 126.9 . . ?
C14 C15 C16 126.9(4) . . ?
C14 C15 H15 116.6 . . ?
C16 C15 H15 116.6 . . ?
O2 C2 Re1 178.2(4) . . ?
O3 C3 Re1 178.7(5) . . ?
C22 C21 N1 109.2(4) . . ?
C22 C21 H21 125.4 . . ?
N1 C21 H21 125.4 . . ?
O11 C11 C17 118.7(4) . . ?
O11 C11 C12 116.0(4) . . ?
C17 C11 C12 125.3(4) . . ?
C14 C13 C12 130.4(4) . . ?
C14 C13 H13 114.8 . . ?
C12 C13 H13 114.8 . . ?
C13 C14 C15 130.1(4) . . ?
C13 C14 H14 114.9 . . ?
C15 C14 H14 114.9 . . ?
N1 C23 N2 110.4(4) . . ?
N1 C23 H23 124.8 . . ?
N2 C23 H23 124.8 . . ?
C16 C17 C11 131.3(4) . . ?
C16 C17 H17 114.3 . . ?
C11 C17 H17 114.3 . . ?
C17 C16 C15 129.5(5) . . ?
C17 C16 H16 115.3 . . ?
C15 C16 H16 115.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O12 0.81(6) 2.31(5) 2.926(5) 133(5) 1_545
N2 H2 O1 0.81(6) 2.39(5) 3.017(5) 134(5) 4
C21 H21 O2 0.93 2.41 3.327(6) 170.2 3_767

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.965
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.163
