# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_BrEtdabcoReO4
_database_code_depnum_ccdc_archive 'CCDC 2105169'
loop_
_audit_author_name
_audit_author_address
'min wan'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(O4 Re), C8 H17 Br N2'
_chemical_formula_sum            'C8 H17 Br N2 O8 Re2'
_chemical_formula_weight         721.55
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.6333(13)
_cell_length_b                   8.2742(14)
_cell_length_c                   13.236(2)
_cell_angle_alpha                90.191(2)
_cell_angle_beta                 93.865(2)
_cell_angle_gamma                109.561(2)
_cell_volume                     785.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    17.972
_exptl_absorpt_correction_T_max  0.2425
_exptl_absorpt_correction_T_min  0.2034
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    3.050
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2987
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                1518
_reflns_number_total             1637
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0230P)²+0.9462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0588
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 Br1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Br1 \\sim O9: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Br1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Ternary CH refined with riding coordinates:
 N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C8(H8A,H8B), C12(H12A,H12B), C4(H4A,H4B), C7(H7A,
 H7B), C1(H1A,H1B), C14(H14A,H14B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.38012(5) 0.72521(4) 0.52197(2) 0.02342(17) Uani 1 d . . . .
Re2 Re 0.32676(5) 0.72046(4) 0.95295(2) 0.02405(17) Uani 1 d . . . .
O7 O 0.5464(9) 0.8213(8) 1.0095(5) 0.0433(16) Uani 1 d . . . .
O9 O 0.4354(8) 0.7298(7) 0.3976(4) 0.0336(15) Uani 1 d . . . U
O12 O 0.1814(9) 0.7759(8) 0.5270(5) 0.0473(18) Uani 1 d . . . .
O13 O 0.3449(9) 0.5247(8) 0.5668(5) 0.0511(18) Uani 1 d . . . .
O14 O 0.1648(9) 0.7618(8) 1.0224(5) 0.0497(18) Uani 1 d . . . .
O15 O 0.5604(10) 0.8720(8) 0.5913(5) 0.059(2) Uani 1 d . . . .
O16 O 0.2859(10) 0.5051(7) 0.9435(5) 0.0516(18) Uani 1 d . . . .
O19 O 0.3096(9) 0.7962(9) 0.8332(4) 0.0506(18) Uani 1 d . . . .
N2 N 0.2072(9) 0.2563(8) 0.6895(5) 0.0227(16) Uani 1 d . . . .
H2 H 0.2996 0.3365 0.6589 0.027 Uiso 1 calc . . R .
C10 C 0.0596(12) 0.3283(10) 0.7091(6) 0.026(2) Uani 1 d . . . .
H10A H 0.0278 0.3822 0.6489 0.032 Uiso 1 calc . . R .
H10B H 0.1021 0.4139 0.7636 0.032 Uiso 1 calc . . R .
C6 C 0.2870(11) 0.2090(10) 0.7874(6) 0.024(2) Uani 1 d . . . .
H6A H 0.3630 0.3115 0.8257 0.029 Uiso 1 calc . . R .
H6B H 0.3640 0.1399 0.7742 0.029 Uiso 1 calc . . R .
C8 C 0.0067(12) -0.0419(10) 0.6822(6) 0.023(2) Uani 1 d . . . .
H8A H -0.1037 -0.1084 0.6407 0.027 Uiso 1 calc . . R .
H8B H 0.0744 -0.1176 0.7039 0.027 Uiso 1 calc . . R .
C12 C 0.1290(13) 0.1026(9) 0.6213(6) 0.031(2) Uani 1 d . . . .
H12A H 0.2289 0.0702 0.5955 0.037 Uiso 1 calc . . R .
H12B H 0.0558 0.1268 0.5642 0.037 Uiso 1 calc . . R .
C4 C 0.1225(11) 0.1075(9) 0.8464(6) 0.0205(19) Uani 1 d . . . .
H4A H 0.1506 0.0153 0.8814 0.025 Uiso 1 calc . . R .
H4B H 0.0986 0.1819 0.8965 0.025 Uiso 1 calc . . R .
N6 N -0.0483(8) 0.0339(7) 0.7727(4) 0.0151(15) Uani 1 d . . . .
C7 C -0.1096(12) 0.1809(9) 0.7381(6) 0.024(2) Uani 1 d . . . .
H7A H -0.1681 0.2184 0.7921 0.029 Uiso 1 calc . . R .
H7B H -0.2000 0.1443 0.6803 0.029 Uiso 1 calc . . R .
C1 C -0.2039(12) -0.0900(10) 0.8242(6) 0.026(2) Uani 1 d . . . .
H1A H -0.3165 -0.1170 0.7795 0.031 Uiso 1 calc . . R .
H1B H -0.2240 -0.0334 0.8845 0.031 Uiso 1 calc . . R .
C14 C -0.1777(13) -0.2552(10) 0.8547(6) 0.030(2) Uani 1 d . . . .
H14A H -0.2425 -0.2941 0.9153 0.036 Uiso 1 calc . . R .
H14B H -0.0461 -0.2337 0.8715 0.036 Uiso 1 calc . . R .
Br1 Br -0.26721(14) -0.43767(11) 0.75099(7) 0.0412(3) Uani 1 d . . . 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 O9 1.724(5) . ?
Re1 O12 1.709(6) . ?
Re1 O13 1.705(6) . ?
Re1 O15 1.707(6) . ?
Re2 O7 1.720(6) . ?
Re2 O14 1.710(6) . ?
Re2 O16 1.706(6) . ?
Re2 O19 1.720(6) . ?
N2 C10 1.476(10) . ?
N2 C6 1.504(10) . ?
N2 C12 1.483(10) . ?
C10 C7 1.523(11) . ?
C6 C4 1.524(11) . ?
C8 C12 1.521(11) . ?
C8 N6 1.498(10) . ?
C4 N6 1.522(10) . ?
N6 C7 1.505(9) . ?
N6 C1 1.492(10) . ?
C1 C14 1.499(11) . ?
C14 Br1 1.949(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
O12 Re1 O9 108.6(3) . . ?
O13 Re1 O9 109.3(3) . . ?
O13 Re1 O12 109.9(3) . . ?
O13 Re1 O15 110.1(3) . . ?
O15 Re1 O9 108.6(3) . . ?
O15 Re1 O12 110.2(3) . . ?
O14 Re2 O7 109.7(3) . . ?
O14 Re2 O19 108.5(3) . . ?
O16 Re2 O7 109.5(3) . . ?
O16 Re2 O14 110.6(3) . . ?
O16 Re2 O19 108.6(3) . . ?
O19 Re2 O7 110.0(3) . . ?
C10 N2 C6 110.2(6) . . ?
C10 N2 C12 109.6(7) . . ?
C12 N2 C6 110.0(6) . . ?
N2 C10 C7 107.6(6) . . ?
N2 C6 C4 106.9(6) . . ?
N6 C8 C12 108.9(6) . . ?
N2 C12 C8 107.8(6) . . ?
N6 C4 C6 108.8(6) . . ?
C8 N6 C4 108.8(6) . . ?
C8 N6 C7 108.1(6) . . ?
C7 N6 C4 107.4(5) . . ?
C1 N6 C8 113.7(6) . . ?
C1 N6 C4 110.6(6) . . ?
C1 N6 C7 108.1(6) . . ?
N6 C7 C10 109.1(6) . . ?
N6 C1 C14 116.3(7) . . ?
C1 C14 Br1 114.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_BrEtdabcoReO4       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4999
RESPONSE:The sample does not diffract to 0.55.
;
_vrf_PLAT431_BrEtdabcoReO4       
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O9       .       2.98 Ang.  
                                                  -x,-y,1-z  =      2_556 Check 
RESPONSE:The two atoms belong to two mutually disordered perrhenate  anions and 
the sum of their occupa ncies is less than 1.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ClEtdabcoReO4
_database_code_depnum_ccdc_archive 'CCDC 2105171'
loop_
_audit_author_name
_audit_author_address
'min wan'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(O4 Re), C8 H17 Cl N2'
_chemical_formula_sum            'C8 H17 Cl N2 O8 Re2'
_chemical_formula_weight         677.09
_chemical_melting_point          ?
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.8362(5)
_cell_length_b                   12.7362(5)
_cell_length_c                   13.7512(5)
_cell_angle_alpha                91.289(2)
_cell_angle_beta                 94.366(2)
_cell_angle_gamma                96.252(2)
_cell_volume                     1533.15(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5138
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.973
_exptl_absorpt_coefficient_mu    15.988
_exptl_absorpt_correction_T_max  0.2722
_exptl_absorpt_correction_T_min  0.2304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13422
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5786
_reflns_number_total             6962
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         4.018
_refine_diff_density_min         -2.922
_refine_diff_density_rms         0.434
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+96.1882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1649
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Restrained distances
 C36-C1
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N3(H3), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C16(H16A,H16B), C17(H17A,H17B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C1(H1A,H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Re1 Re 0.46053(8) 0.17903(6) 0.47333(5) 0.02501(17) Uani 1 d . . .
Re2 Re 0.03796(8) 0.33607(6) 0.50435(5) 0.02625(18) Uani 1 d . . .
Re3 Re 0.49206(8) 0.20250(6) 0.04716(5) 0.02480(17) Uani 1 d . . .
Re4 Re 0.03062(8) 0.67892(6) 0.98854(5) 0.02346(17) Uani 1 d . . .
Cl2 Cl -0.3481(6) 1.0957(5) 0.7476(4) 0.0442(12) Uani 1 d . . .
Cl7 Cl 0.8574(7) 0.7026(4) 0.2256(5) 0.0522(15) Uani 1 d . . .
N4 N 0.5197(16) 0.5277(11) 0.2234(9) 0.020(3) Uani 1 d . . .
N3 N 0.2792(16) 0.5236(12) 0.3117(10) 0.024(3) Uani 1 d . . .
H3 H 0.1936 0.5221 0.3447 0.029 Uiso 1 calc . . R
O7 O -0.1328(16) 0.5942(12) 0.9953(11) 0.045(4) Uani 1 d . . .
N2 N -0.0110(15) 0.9654(10) 0.7748(9) 0.018(3) Uani 1 d . . .
O11 O 0.5636(16) 0.2985(11) 0.4649(11) 0.042(4) Uani 1 d . . .
O6 O 0.1077(17) 0.6510(11) 0.8818(10) 0.039(3) Uani 1 d . . .
O9 O 0.4240(16) 0.1547(10) 0.5930(9) 0.035(3) Uani 1 d . . .
N1 N 0.2368(17) 0.9694(13) 0.6929(11) 0.029(3) Uani 1 d . . .
H1 H 0.3252 0.9707 0.6628 0.035 Uiso 1 calc . . R
C12 C 0.115(2) 1.0134(15) 0.6248(13) 0.028(4) Uani 1 d . . .
H12A H 0.1549 1.0814 0.6013 0.033 Uiso 1 calc . . R
H12B H 0.0862 0.9656 0.5690 0.033 Uiso 1 calc . . R
O14 O -0.016(2) 0.2036(12) 0.5227(12) 0.054(4) Uani 1 d . . .
O16 O 0.024(2) 0.3583(12) 0.3813(10) 0.047(4) Uani 1 d . . .
O15 O 0.2255(17) 0.3684(13) 0.5505(11) 0.048(4) Uani 1 d . . .
C16 C 0.401(2) 0.4740(17) 0.3715(13) 0.031(4) Uani 1 d . . .
H16A H 0.3576 0.4075 0.3963 0.037 Uiso 1 calc . . R
H16B H 0.4403 0.5204 0.4266 0.037 Uiso 1 calc . . R
C17 C -0.0227(18) 1.0255(15) 0.6820(11) 0.023(3) Uani 1 d . . .
H17A H -0.0276 1.0996 0.6974 0.027 Uiso 1 calc . . R
H17B H -0.1153 0.9987 0.6428 0.027 Uiso 1 calc . . R
O5 O 0.1558(18) 0.6635(12) 1.0875(11) 0.045(4) Uani 1 d . . .
O13 O -0.0796(18) 0.4104(12) 0.5644(12) 0.049(4) Uani 1 d . . .
O10 O 0.5714(19) 0.0859(12) 0.4341(12) 0.050(4) Uani 1 d . . .
O4 O 0.507(2) 0.3195(13) -0.0145(13) 0.055(5) Uani 1 d . . .
O12 O 0.2934(18) 0.1737(17) 0.4002(12) 0.064(5) Uani 1 d . . .
C25 C -0.161(2) 0.9561(15) 0.8231(14) 0.031(4) Uani 1 d . . .
H25A H -0.2359 0.9109 0.7814 0.037 Uiso 1 calc . . R
H25B H -0.1458 0.9203 0.8840 0.037 Uiso 1 calc . . R
C26 C 0.1216(17) 1.0167(14) 0.8427(12) 0.022(3) Uani 1 d . . .
H26A H 0.1407 0.9715 0.8971 0.027 Uiso 1 calc . . R
H26B H 0.0970 1.0838 0.8685 0.027 Uiso 1 calc . . R
C27 C 0.265(2) 1.0343(14) 0.7850(13) 0.029(4) Uani 1 d . . .
H27A H 0.2850 1.1085 0.7704 0.035 Uiso 1 calc . . R
H27B H 0.3527 1.0137 0.8234 0.035 Uiso 1 calc . . R
C28 C 0.242(2) 0.4649(14) 0.2152(14) 0.029(4) Uani 1 d . . .
H28A H 0.1517 0.4879 0.1816 0.035 Uiso 1 calc . . R
H28B H 0.2238 0.3895 0.2249 0.035 Uiso 1 calc . . R
C29 C 0.3793(19) 0.4893(14) 0.1562(12) 0.023(3) Uani 1 d . . .
H29A H 0.3589 0.5432 0.1098 0.028 Uiso 1 calc . . R
H29B H 0.3975 0.4262 0.1200 0.028 Uiso 1 calc . . R
O3 O 0.350(2) 0.1145(15) -0.0103(14) 0.064(5) Uani 1 d . . .
C31 C 0.499(2) 0.6378(14) 0.2595(13) 0.029(4) Uani 1 d . . .
H31A H 0.5111 0.6874 0.2074 0.035 Uiso 1 calc . . R
H31B H 0.5738 0.6603 0.3130 0.035 Uiso 1 calc . . R
O1 O 0.450(2) 0.2286(14) 0.1649(12) 0.059(5) Uani 1 d . . .
O2 O 0.6604(19) 0.1474(12) 0.0512(12) 0.049(4) Uani 1 d . . .
C34 C 0.529(2) 0.4550(15) 0.3071(12) 0.030(4) Uani 1 d . . .
H34A H 0.6273 0.4695 0.3442 0.036 Uiso 1 calc . . R
H34B H 0.5175 0.3821 0.2833 0.036 Uiso 1 calc . . R
C35 C 0.3362(19) 0.6341(14) 0.2938(14) 0.028(4) Uani 1 d . . .
H35A H 0.3379 0.6769 0.3533 0.034 Uiso 1 calc . . R
H35B H 0.2691 0.6625 0.2443 0.034 Uiso 1 calc . . R
C36 C 0.0221(19) 0.8544(14) 0.7476(13) 0.030(4) Uani 1 d . . D
H36A H -0.0528 0.8237 0.6968 0.036 Uiso 1 calc . . R
H36B H 0.0161 0.8102 0.8040 0.036 Uiso 1 calc . . R
C37 C 0.814(2) 0.5631(14) 0.2172(14) 0.032(4) Uani 1 d . . .
H37A H 0.8927 0.5332 0.1837 0.038 Uiso 1 calc . . R
H37B H 0.8160 0.5360 0.2826 0.038 Uiso 1 calc . . R
C38 C 0.660(2) 0.5263(15) 0.1642(13) 0.030(4) Uani 1 d . . .
H38A H 0.6632 0.4546 0.1396 0.036 Uiso 1 calc . . R
H38B H 0.6465 0.5702 0.1082 0.036 Uiso 1 calc . . R
C39 C -0.227(2) 1.0554(19) 0.8443(13) 0.038(5) Uani 1 d . . .
H39A H -0.1446 1.1112 0.8599 0.045 Uiso 1 calc . . R
H39B H -0.2846 1.0461 0.9014 0.045 Uiso 1 calc . . R
O8 O -0.0150(17) 0.8067(11) 0.9891(10) 0.039(3) Uani 1 d . . .
C1 C 0.1811(19) 0.8602(14) 0.7119(14) 0.029(4) Uani 1 d . . D
H1A H 0.2500 0.8325 0.7608 0.035 Uiso 1 calc . . R
H1B H 0.1785 0.8171 0.6526 0.035 Uiso 1 calc . . R


_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 O11 1.698(14) . ?
Re1 O9 1.729(12) . ?
Re1 O10 1.721(13) . ?
Re1 O12 1.717(14) . ?
Re2 O14 1.732(15) . ?
Re2 O16 1.719(14) . ?
Re2 O15 1.732(15) . ?
Re2 O13 1.722(14) . ?
Re3 O4 1.729(14) . ?
Re3 O3 1.722(14) . ?
Re3 O1 1.723(15) . ?
Re3 O2 1.710(15) . ?
Re4 O7 1.716(13) . ?
Re4 O6 1.711(13) . ?
Re4 O5 1.716(14) . ?
Re4 O8 1.718(13) . ?
Cl2 C39 1.763(19) . ?
Cl7 C37 1.776(19) . ?
N4 C29 1.52(2) . ?
N4 C31 1.51(2) . ?
N4 C34 1.50(2) . ?
N4 C38 1.54(2) . ?
N3 C16 1.50(2) . ?
N3 C28 1.50(2) . ?
N3 C35 1.47(2) . ?
N2 C17 1.505(19) . ?
N2 C25 1.52(2) . ?
N2 C26 1.521(19) . ?
N2 C36 1.52(2) . ?
N1 C12 1.53(2) . ?
N1 C27 1.49(2) . ?
N1 C1 1.46(2) . ?
C12 C17 1.52(2) . ?
C16 C34 1.53(2) . ?
C25 C39 1.48(3) . ?
C26 C27 1.54(2) . ?
C28 C29 1.52(2) . ?
C31 C35 1.54(2) . ?
C36 C1 1.518(16) . ?
C37 C38 1.51(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Re1 O9 110.9(7) . . ?
O11 Re1 O10 106.6(8) . . ?
O11 Re1 O12 109.9(9) . . ?
O10 Re1 O9 108.4(7) . . ?
O12 Re1 O9 110.8(8) . . ?
O12 Re1 O10 110.2(9) . . ?
O16 Re2 O14 109.2(8) . . ?
O16 Re2 O15 109.1(8) . . ?
O16 Re2 O13 110.9(8) . . ?
O15 Re2 O14 109.3(8) . . ?
O13 Re2 O14 108.6(8) . . ?
O13 Re2 O15 109.7(8) . . ?
O3 Re3 O4 110.0(10) . . ?
O3 Re3 O1 109.7(8) . . ?
O1 Re3 O4 108.8(9) . . ?
O2 Re3 O4 110.6(8) . . ?
O2 Re3 O3 109.0(9) . . ?
O2 Re3 O1 108.6(9) . . ?
O7 Re4 O8 109.1(8) . . ?
O6 Re4 O7 108.1(7) . . ?
O6 Re4 O5 111.2(7) . . ?
O6 Re4 O8 109.7(7) . . ?
O5 Re4 O7 109.5(8) . . ?
O5 Re4 O8 109.2(7) . . ?
C29 N4 C38 107.9(12) . . ?
C31 N4 C29 106.8(13) . . ?
C31 N4 C38 112.3(13) . . ?
C34 N4 C29 108.6(13) . . ?
C34 N4 C31 110.3(13) . . ?
C34 N4 C38 110.7(13) . . ?
C16 N3 C28 110.1(14) . . ?
C35 N3 C16 109.0(14) . . ?
C35 N3 C28 108.9(13) . . ?
C17 N2 C25 111.3(12) . . ?
C17 N2 C26 109.9(12) . . ?
C17 N2 C36 107.4(13) . . ?
C26 N2 C25 112.2(13) . . ?
C36 N2 C25 107.7(13) . . ?
C36 N2 C26 108.3(12) . . ?
C27 N1 C12 110.1(14) . . ?
C1 N1 C12 107.5(14) . . ?
C1 N1 C27 111.1(14) . . ?
C17 C12 N1 108.1(13) . . ?
N3 C16 C34 108.9(13) . . ?
N2 C17 C12 109.9(13) . . ?
C39 C25 N2 117.3(15) . . ?
N2 C26 C27 108.8(13) . . ?
N1 C27 C26 108.5(13) . . ?
N3 C28 C29 106.7(13) . . ?
C28 C29 N4 110.1(13) . . ?
N4 C31 C35 107.5(14) . . ?
N4 C34 C16 107.6(14) . . ?
N3 C35 C31 109.1(14) . . ?
N2 C36 C1 108.8(13) . . ?
C38 C37 Cl7 114.0(13) . . ?
C37 C38 N4 116.8(15) . . ?
C25 C39 Cl2 114.0(15) . . ?
N1 C1 C36 110.2(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FEtdabcoReO4
_database_code_depnum_ccdc_archive 'CCDC 2105172'
loop_
_audit_author_name
_audit_author_address
'min wan'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(O4 Re), C8 H17 F N2'
_chemical_formula_sum            'C8 H16 F N2 O8 Re2'
_chemical_formula_weight         659.63
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1928(5)
_cell_length_b                   14.8794(6)
_cell_length_c                   19.0803(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2893.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21673
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.238
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    16.768
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.028
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21673
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2254
_reflns_number_total             2540
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00241(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0090P)²+2.9462P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0338
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.38554(2) 0.14849(2) 0.65153(2) 0.02245(7) Uani 1 1 d . . . . .
Re2 Re 0.38775(2) 0.44659(2) 0.58400(2) 0.02137(6) Uani 1 1 d . . . . .
C1 C 0.7637(4) 0.9712(3) 0.6973(2) 0.0355(10) Uani 1 1 d . . . . .
H1A H 0.7985 1.0317 0.7009 0.043 Uiso 1 1 calc R . . . .
H1B H 0.7014 0.9626 0.7351 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6954(4) 0.9602(2) 0.62840(19) 0.0234(9) Uani 1 1 d . . . . .
H2A H 0.7600 0.9659 0.5913 0.028 Uiso 1 1 calc R . . . .
H2B H 0.6333 1.0091 0.6230 0.028 Uiso 1 1 calc R . . . .
C3 C 0.5321(4) 0.8834(3) 0.55645(19) 0.0217(8) Uani 1 1 d . . . . .
H3A H 0.5810 0.9055 0.5164 0.026 Uiso 1 1 calc R . . . .
H3B H 0.4643 0.9268 0.5676 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4696(4) 0.7930(3) 0.53865(19) 0.0265(9) Uani 1 1 d . . . . .
H4A H 0.3756 0.8002 0.5328 0.032 Uiso 1 1 calc R . . . .
H4B H 0.5057 0.7702 0.4951 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4527(4) 0.7698(3) 0.66402(19) 0.0274(9) Uani 1 1 d . . . . .
H5A H 0.4556 0.7253 0.7012 0.033 Uiso 1 1 calc R . . . .
H5B H 0.3631 0.7910 0.6596 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5432(4) 0.8478(3) 0.68154(19) 0.0235(9) Uani 1 1 d . . . . .
H6A H 0.4916 0.8992 0.6965 0.028 Uiso 1 1 calc R . . . .
H6B H 0.6011 0.8310 0.7197 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7158(4) 0.7966(2) 0.6019(2) 0.0269(9) Uani 1 1 d . . . . .
H7A H 0.7839 0.7938 0.6374 0.032 Uiso 1 1 calc R . . . .
H7B H 0.7573 0.8070 0.5569 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6413(4) 0.7088(3) 0.6003(2) 0.0274(9) Uani 1 1 d . . . . .
H8A H 0.6679 0.6738 0.5598 0.033 Uiso 1 1 calc R . . . .
H8B H 0.6604 0.6742 0.6422 0.033 Uiso 1 1 calc R . . . .
F1 F 0.8652(3) 0.9097(2) 0.70382(15) 0.0598(8) Uani 1 1 d . . . . .
N1 N 0.6229(3) 0.8725(2) 0.61826(15) 0.0166(6) Uani 1 1 d . . . . .
N2 N 0.4968(3) 0.7288(2) 0.59651(15) 0.0238(7) Uani 1 1 d . . . . .
H2 H 0.4484 0.6729 0.5883 0.029 Uiso 1 1 calc R . . . .
O1 O 0.2614(3) 0.4556(2) 0.52451(13) 0.0364(7) Uani 1 1 d . . . . .
O2 O 0.5182(3) 0.3974(2) 0.54144(15) 0.0396(7) Uani 1 1 d . . . . .
O3 O 0.4333(3) 0.54966(18) 0.61709(16) 0.0382(7) Uani 1 1 d . . . . .
O4 O 0.3381(3) 0.3782(2) 0.65113(14) 0.0379(7) Uani 1 1 d . . . . .
O5 O 0.5455(3) 0.1816(3) 0.64191(19) 0.0608(11) Uani 1 1 d . . . . .
O6 O 0.2937(3) 0.18662(19) 0.58198(13) 0.0335(7) Uani 1 1 d . . . . .
O7 O 0.3221(3) 0.18653(19) 0.72929(14) 0.0400(7) Uani 1 1 d . . . . .
O8 O 0.3837(3) 0.0329(2) 0.65276(16) 0.0396(8) 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 O5 1.713(3) . ?
Re1 O6 1.720(3) . ?
Re1 O7 1.715(3) . ?
Re1 O8 1.720(3) . ?
Re2 O1 1.722(3) . ?
Re2 O2 1.722(3) . ?
Re2 O3 1.722(3) . ?
Re2 O4 1.713(3) . ?
C1 C2 1.497(5) . ?
C1 F1 1.387(5) . ?
C2 N1 1.512(4) . ?
C3 C4 1.526(5) . ?
C3 N1 1.508(4) . ?
C4 N2 1.486(5) . ?
C5 C6 1.520(5) . ?
C5 N2 1.495(4) . ?
C6 N1 1.501(4) . ?
C7 C8 1.511(5) . ?
C7 N1 1.506(4) . ?
C8 N2 1.504(5) . ?

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
O5 Re1 O6 109.90(15) . . ?
O5 Re1 O7 110.90(17) . . ?
O5 Re1 O8 107.44(16) . . ?
O7 Re1 O6 110.68(14) . . ?
O7 Re1 O8 108.30(14) . . ?
O8 Re1 O6 109.54(14) . . ?
O2 Re2 O1 107.47(13) . . ?
O2 Re2 O3 110.08(15) . . ?
O3 Re2 O1 111.94(14) . . ?
O4 Re2 O1 108.56(14) . . ?
O4 Re2 O2 109.17(15) . . ?
O4 Re2 O3 109.56(14) . . ?
F1 C1 C2 110.7(3) . . ?
C1 C2 N1 115.8(3) . . ?
N1 C3 C4 109.6(3) . . ?
N2 C4 C3 108.9(3) . . ?
N2 C5 C6 108.6(3) . . ?
N1 C6 C5 109.8(3) . . ?
N1 C7 C8 109.6(3) . . ?
N2 C8 C7 108.8(3) . . ?
C3 N1 C2 107.9(3) . . ?
C6 N1 C2 111.9(3) . . ?
C6 N1 C3 108.9(3) . . ?
C6 N1 C7 108.9(3) . . ?
C7 N1 C2 111.5(3) . . ?
C7 N1 C3 107.8(3) . . ?
C4 N2 C5 108.7(3) . . ?
C4 N2 C8 110.2(3) . . ?
C5 N2 C8 109.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_EtdabcoReO4

_database_code_depnum_ccdc_archive 'CCDC 2105170'
loop_
_audit_author_name
_audit_author_address
'min wan'
;Jiangsu University Of Science And Technology
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H18 N2, 2(O4 Re)'
_chemical_formula_sum            'C8 H17 N2 O8 Re2'
_chemical_formula_weight         641.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   10.2360(13)
_cell_length_b                   14.7742(19)
_cell_length_c                   19.084(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2886.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5355
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      2.643
_exptl_absorpt_coefficient_mu    16.799
_exptl_absorpt_correction_T_max  0.158
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20684
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2422
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -5.382
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1002
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N0AA N 0.3718(5) 0.3726(4) 0.1194(3) 0.0180(12) Uani 1 d . . .
N4 N 0.5027(6) 0.2303(4) 0.0964(3) 0.0229(14) Uani 1 d . . .
H4 H 0.5494 0.1789 0.0882 0.027 Uiso 1 calc . . R
C1 C 0.5447(7) 0.2723(6) 0.1652(4) 0.0311(19) Uani 1 d . . .
H1A H 0.5411 0.2275 0.2023 0.037 Uiso 1 calc . . R
H1B H 0.6338 0.2941 0.1615 0.037 Uiso 1 calc . . R
C2 C 0.4545(7) 0.3496(5) 0.1819(4) 0.0220(16) Uani 1 d . . .
H2A H 0.3987 0.3331 0.2209 0.026 Uiso 1 calc . . R
H2B H 0.5054 0.4021 0.1955 0.026 Uiso 1 calc . . R
C3 C 0.5259(7) 0.2963(6) 0.0399(4) 0.0289(18) Uani 1 d . . .
H3A H 0.4915 0.2729 -0.0039 0.035 Uiso 1 calc . . R
H3B H 0.6190 0.3057 0.0342 0.035 Uiso 1 calc . . R
C4 C 0.4599(7) 0.3859(6) 0.0571(4) 0.0241(17) Uani 1 d . . .
H4A H 0.5254 0.4314 0.0676 0.029 Uiso 1 calc . . R
H4B H 0.4092 0.4065 0.0172 0.029 Uiso 1 calc . . R
C5 C 0.3608(8) 0.2087(7) 0.1000(5) 0.036(2) Uani 1 d . . .
H5A H 0.3435 0.1716 0.1409 0.043 Uiso 1 calc . . R
H5B H 0.3352 0.1748 0.0588 0.043 Uiso 1 calc . . R
C6 C 0.2832(8) 0.2940(6) 0.1043(5) 0.0321(19) Uani 1 d . . .
H6A H 0.2182 0.2888 0.1410 0.039 Uiso 1 calc . . R
H6B H 0.2380 0.3041 0.0603 0.039 Uiso 1 calc . . R
C7 C 0.2961(8) 0.4590(5) 0.1313(4) 0.0283(18) Uani 1 d . . .
H7A H 0.3573 0.5089 0.1349 0.034 Uiso 1 calc . . R
H7B H 0.2411 0.4701 0.0908 0.034 Uiso 1 calc . . R
C8 C 0.2117(9) 0.4578(7) 0.1959(5) 0.047(3) Uani 1 d . . .
H8A H 0.1536 0.4068 0.1940 0.071 Uiso 1 calc . . GR
H8B H 0.1616 0.5126 0.1981 0.071 Uiso 1 calc . . GR
H8C H 0.2660 0.4531 0.2367 0.071 Uiso 1 calc . . GR
Re4 Re 0.88222(3) 0.15303(2) 0.152028(16) 0.02427(13) Uani 1 d . . .
O1 O 0.8112(7) 0.1870(4) 0.2295(3) 0.0455(16) Uani 1 d . . .
O2 O 0.8877(6) 0.0373(5) 0.1512(4) 0.0448(17) Uani 1 d . . .
O3 O 1.0380(6) 0.1928(6) 0.1462(4) 0.069(2) Uani 1 d . . .
O4 O 0.7922(6) 0.1920(4) 0.0818(3) 0.0364(15) Uani 1 d . . .
Re2 Re 0.88584(3) 0.44666(2) 0.084104(16) 0.02329(13) Uani 1 d . . .
O5 O 0.8420(7) 0.3794(5) 0.1529(3) 0.0468(17) Uani 1 d . . .
O6 O 1.0178(6) 0.3984(5) 0.0426(3) 0.0431(16) Uani 1 d . . .
O7 O 0.9271(7) 0.5530(4) 0.1156(4) 0.0426(15) Uani 1 d . . .
O8 O 0.7588(5) 0.4497(4) 0.0255(3) 0.0374(15) Uani 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
N0AA C2 1.501(9) . ?
N0AA C4 1.506(8) . ?
N0AA C6 1.502(9) . ?
N0AA C7 1.509(9) . ?
N4 H4 0.9100 . ?
N4 C1 1.515(9) . ?
N4 C3 1.474(10) . ?
N4 C5 1.488(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.502(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.493(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Re4 O1 1.723(6) . ?
Re4 O2 1.711(8) . ?
Re4 O3 1.703(6) . ?
Re4 O4 1.726(6) . ?
Re2 O5 1.707(6) . ?
Re2 O6 1.720(6) . ?
Re2 O7 1.734(6) . ?
Re2 O8 1.716(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N0AA C4 108.6(5) . . ?
C2 N0AA C6 108.6(6) . . ?
C2 N0AA C7 111.3(6) . . ?
C4 N0AA C7 108.4(6) . . ?
C6 N0AA C4 108.1(6) . . ?
C6 N0AA C7 111.9(6) . . ?
C1 N4 H4 110.0 . . ?
C3 N4 H4 110.0 . . ?
C3 N4 C1 108.5(6) . . ?
C3 N4 C5 109.4(6) . . ?
C5 N4 H4 110.0 . . ?
C5 N4 C1 108.9(6) . . ?
N4 C1 H1A 109.9 . . ?
N4 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 N4 108.7(6) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N0AA C2 C1 110.5(6) . . ?
N0AA C2 H2A 109.5 . . ?
N0AA C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N4 C3 H3A 109.6 . . ?
N4 C3 H3B 109.6 . . ?
N4 C3 C4 110.3(6) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N0AA C4 C3 108.8(6) . . ?
N0AA C4 H4A 109.9 . . ?
N0AA C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N4 C5 H5A 109.7 . . ?
N4 C5 H5B 109.7 . . ?
N4 C5 C6 110.0(7) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N0AA C6 H6A 109.7 . . ?
N0AA C6 H6B 109.7 . . ?
C5 C6 N0AA 110.0(6) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N0AA C7 H7A 108.7 . . ?
N0AA C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 N0AA 114.0(7) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 Re4 O4 110.1(3) . . ?
O2 Re4 O1 108.3(3) . . ?
O2 Re4 O4 110.1(3) . . ?
O3 Re4 O1 110.5(4) . . ?
O3 Re4 O2 108.3(4) . . ?
O3 Re4 O4 109.5(3) . . ?
O5 Re2 O6 108.6(3) . . ?
O5 Re2 O7 109.0(3) . . ?
O5 Re2 O8 108.5(3) . . ?
O6 Re2 O7 110.1(3) . . ?
O8 Re2 O6 107.8(3) . . ?
O8 Re2 O7 112.7(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
N4 C1 C2 N0AA -12.0(9) . . . . ?
N4 C3 C4 N0AA -10.5(8) . . . . ?
N4 C5 C6 N0AA -12.4(9) . . . . ?
C1 N4 C3 C4 -53.6(8) . . . . ?
C1 N4 C5 C6 66.6(9) . . . . ?
C2 N0AA C4 C3 65.0(7) . . . . ?
C2 N0AA C6 C5 -51.2(8) . . . . ?
C2 N0AA C7 C8 -55.9(9) . . . . ?
C3 N4 C1 C2 67.0(8) . . . . ?
C3 N4 C5 C6 -51.8(9) . . . . ?
C4 N0AA C2 C1 -51.8(8) . . . . ?
C4 N0AA C6 C5 66.4(8) . . . . ?
C4 N0AA C7 C8 -175.3(7) . . . . ?
C5 N4 C1 C2 -52.0(9) . . . . ?
C5 N4 C3 C4 65.1(8) . . . . ?
C6 N0AA C2 C1 65.5(8) . . . . ?
C6 N0AA C4 C3 -52.6(8) . . . . ?
C6 N0AA C7 C8 65.6(9) . . . . ?
C7 N0AA C2 C1 -171.0(6) . . . . ?
C7 N0AA C4 C3 -174.0(6) . . . . ?
C7 N0AA C6 C5 -174.3(7) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
