# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Re1
_database_code_depnum_ccdc_archive 'CCDC 2463073'
loop_
_audit_author_name
_audit_author_address
'Dr. Samya Banerjee'
;Indian Institute of Technology (BHU)
India
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_audit_creation_date             2025-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ReC34H21N2O5
_chemical_formula_moiety         'C34 H21 N2 O5 Re'
_chemical_formula_sum            'C34 H21 N2 O5 Re'
_chemical_formula_weight         723.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.99340(10)
_cell_length_b                   14.89530(10)
_cell_length_c                   18.55280(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.4900(10)
_cell_angle_gamma                90
_cell_volume                     2738.11(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34359
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9830
_cell_measurement_theta_min      2.4310
_shelx_estimated_absorpt_T_max   0.264
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    9.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_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            50545
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.097
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_temperature      298
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -18.00   0.50    0.20    --  -40.83 135.00-179.00  152
  2  ω    -94.00 -18.00   0.50    0.20    --  -40.83 135.00   0.00  152
  3  ω     39.00  98.00   0.50    0.20    --   40.83-135.00 -65.00  118
  4  ω     39.00  98.00   0.50    0.20    --   40.83-135.00 114.00  118
  5  ω   -150.00 -66.00   0.50    0.60    --  -82.50-135.00 114.00  168
  6  ω    -94.00 -18.00   0.50    0.60    --  -82.50 135.00-179.00  152
  7  ω   -150.00 -66.00   0.50    0.60    --  -82.50-135.00 -65.00  168
  8  ω     39.00 120.00   0.50    0.60    --   96.04-135.00 -65.00  162
  9  ω     88.00 163.00   0.50    0.60    --   96.04 135.00   0.00  150
 10  ω     39.00 120.00   0.50    0.60    --   96.04-135.00 114.00  162
 11  ω     39.00 120.00   0.50    0.60    --   96.04-135.00 114.00  162
 12  ω     88.00 163.00   0.50    0.60    --   96.04 135.00-179.00  150
 13  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 120.00  190
 14  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00-150.00  164
 15  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00-120.00  118
 16  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 150.00  118
 17  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 120.00  166
 18  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 120.00  190
 19  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00  60.00  118
 20  ω    -61.00  26.00   0.50    0.20    --  -40.83  54.00-180.00  174
 21  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -90.00  118
 22  ω     22.00 113.00   0.50    0.20    --   40.83  21.00  30.00  182
 23  ω    -26.00  61.00   0.50    0.20    --   40.83 -54.00-120.00  174
 24  ω     18.00  78.00   0.50    0.20    --   40.83-104.00   0.00  120
 25  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00   0.00  118
 26  ω     22.00 113.00   0.50    0.20    --   40.83  21.00  30.00  182
 27  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00   0.00  118
 28  ω     18.00 109.00   0.50    0.20    --   40.83  65.00-180.00  182
 29  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 -30.00   64
 30  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00  60.00   64
 31  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00-180.00   64
 32  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00  90.00   64
 33  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 -60.00   64
 34  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00   0.00   64
 35  ω   -153.00 -68.00   0.50    0.60    --  -82.50 -25.00  60.00  170
 36  ω    -94.00 -18.00   0.50    0.60    --  -82.50 135.00   0.00  152
 37  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 150.00   64
 38  ω    -47.00 -15.00   0.50    0.60    --  -82.50  42.00  30.00   64
 39  ω    105.00 170.00   0.50    0.60    --   96.04  96.00 120.00  130
 40  ω     28.00  83.00   0.50    0.60    --   96.04 -68.00 150.00  110
 41  ω    105.00 170.00   0.50    0.60    --   96.04  96.00 -30.00  130
 42  ω     71.00 169.00   0.50    0.60    --   96.04  17.00 150.00  196
 43  ω     79.00 162.00   0.50    0.60    --   96.04  42.00-180.00  166
 44  ω     28.00  68.00   0.50    0.60    --   96.04 -59.00 120.00   80
 45  ω     82.00 164.00   0.50    0.60    --   96.04  33.00   0.00  164
 46  ω     79.00 162.00   0.50    0.60    --   96.04  42.00 -30.00  166
 47  ω     28.00  83.00   0.50    0.60    --   96.04 -68.00 -60.00  110
 48  ω    105.00 170.00   0.50    0.60    --   96.04  96.00   0.00  130
 49  ω     99.00 160.00   0.50    0.60    --   96.04 117.00-150.00  122
 50  ω     81.00 166.00   0.50    0.60    --   96.04  25.00 -60.00  170
 51  ω     29.00  57.00   0.50    0.60    --   96.04 -50.00  90.00   56
 52  ω     28.00  83.00   0.50    0.60    --   96.04 -68.00 -30.00  110
 53  ω     32.00 110.00   0.50    0.60    --   96.04-117.00 -60.00  156
 54  ω     28.00  68.00   0.50    0.60    --   96.04 -59.00   0.00   80
 55  ω     44.00 127.00   0.50    0.60    --   96.04-145.00  90.00  166
 56  ω     26.00 127.00   0.50    0.60    --   96.04 -87.00 -90.00  202
 57  ω     28.00  83.00   0.50    0.60    --   96.04 -68.00 -90.00  110
 58  ω     44.00 127.00   0.50    0.60    --   96.04-145.00-120.00  166
 59  ω     44.00 127.00   0.50    0.60    --   96.04-145.00-120.00  166
 60  ω     26.00 127.00   0.50    0.60    --   96.04 -87.00  60.00  202
 61  ω     79.00 162.00   0.50    0.60    --   96.04  42.00  30.00  166
 62  ω     27.00 105.00   0.50    0.60    --   96.04 -77.00  30.00  156
 63  ω     26.00 127.00   0.50    0.60    --   96.04 -87.00  60.00  202
 64  ω     79.00 162.00   0.50    0.60    --   96.04  42.00  30.00  166
 65  ω     74.00 163.00   0.50    0.60    --   96.04  59.00 -90.00  178
 66  ω     74.00 163.00   0.50    0.60    --   96.04  59.00 -90.00  178
 67  ω     71.00 169.00   0.50    0.60    --   96.04  17.00 150.00  196
 68  ω     81.00 164.00   0.50    0.60    --   96.04 145.00 -30.00  166
 69  ω     28.00  83.00   0.50    0.60    --   96.04 -68.00  90.00  110
 70  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 -90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307430000
_diffrn_orient_matrix_UB_12      -0.0549265000
_diffrn_orient_matrix_UB_13      0.0705740000
_diffrn_orient_matrix_UB_21      0.0106021000
_diffrn_orient_matrix_UB_22      -0.0859845000
_diffrn_orient_matrix_UB_23      -0.0450905000
_diffrn_orient_matrix_UB_31      0.1520118000
_diffrn_orient_matrix_UB_32      0.0170955000
_diffrn_orient_matrix_UB_33      0.0000483000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          NA
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4603
_reflns_number_total             4953
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       1.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+24.3795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          NA
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Re01 Re 0.89151(3) 0.51994(2) 0.77848(2) 0.04010(12) Uani 1 1 d . . . . .
N002 N 0.7391(6) 0.4613(4) 0.6965(3) 0.0368(13) Uani 1 1 d . . . . .
O003 O 0.9689(5) 0.3867(3) 0.7855(3) 0.0452(12) Uani 1 1 d . . . . .
N004 N 0.7429(6) 0.4598(4) 0.8399(3) 0.0375(13) Uani 1 1 d . . . . .
O005 O 0.7683(7) 0.7078(4) 0.7726(4) 0.0709(18) Uani 1 1 d . . . . .
O006 O 1.0701(6) 0.5971(5) 0.6713(4) 0.075(2) Uani 1 1 d . . . . .
O007 O 1.0840(6) 0.5911(5) 0.9071(4) 0.0733(19) Uani 1 1 d . . . . .
C008 C 0.6334(7) 0.4194(5) 0.7224(4) 0.0355(15) Uani 1 1 d . . . . .
C009 C 0.4281(7) 0.3316(5) 0.7839(4) 0.0404(16) Uani 1 1 d . . . . .
H009 H 0.361997 0.299731 0.803965 0.048 Uiso 1 1 calc R U . . .
C00A C 0.4102(9) 0.3247(6) 0.4844(4) 0.0495(19) Uani 1 1 d . . . . .
H00A H 0.495117 0.309181 0.472970 0.059 Uiso 1 1 calc R U . . .
C00B C 0.6358(7) 0.4183(5) 0.7997(4) 0.0349(14) Uani 1 1 d . . . . .
C00C C 0.5287(7) 0.3795(5) 0.8309(4) 0.0369(15) Uani 1 1 d . . . . .
C00D C 0.5209(7) 0.3922(5) 0.6012(4) 0.0378(15) Uani 1 1 d . . . . .
C00E C 0.4120(7) 0.3627(5) 0.9448(4) 0.0389(15) Uani 1 1 d . . . . .
C00F C 0.3990(8) 0.3687(5) 0.5497(4) 0.0407(16) Uani 1 1 d . . . . .
C00G C 0.5253(7) 0.3809(5) 0.6773(4) 0.0362(15) Uani 1 1 d . . . . .
C00H C 1.0143(8) 0.5629(6) 0.8585(5) 0.0486(18) Uani 1 1 d . . . . .
C00I C 0.8117(8) 0.6365(6) 0.7747(5) 0.0492(19) Uani 1 1 d . . . . .
C00J C 0.6393(8) 0.4286(5) 0.9457(4) 0.0455(17) Uani 1 1 d . . . . .
H00J H 0.643900 0.433343 0.995961 0.055 Uiso 1 1 calc R U . . .
C00K C 0.4272(8) 0.3317(5) 0.7114(4) 0.0414(16) Uani 1 1 d . . . . .
H00K H 0.361272 0.299016 0.682635 0.050 Uiso 1 1 calc R U . . .
O00L O 1.0374(9) 0.3871(5) 0.6756(4) 0.086(2) Uani 1 1 d . . . . .
C00M C 0.5278(7) 0.3895(5) 0.9070(4) 0.0369(15) Uani 1 1 d . . . . .
C00N C 1.0506(9) 0.2083(6) 0.8078(4) 0.053(2) Uani 1 1 d . . . . .
H00N H 1.018983 0.238677 0.845994 0.064 Uiso 1 1 calc R U . . .
C00O C 0.7395(8) 0.4631(5) 0.6246(4) 0.0451(17) Uani 1 1 d . . . . .
H00O H 0.814317 0.486296 0.605996 0.054 Uiso 1 1 calc R U . . .
C00P C 0.7455(8) 0.4613(5) 0.9116(4) 0.0454(18) Uani 1 1 d . . . . .
H00P H 0.820771 0.485065 0.940001 0.055 Uiso 1 1 calc R U . . .
C00Q C 0.2790(8) 0.3827(5) 0.9168(4) 0.0477(18) Uani 1 1 d . . . . .
H00Q H 0.260188 0.410073 0.871604 0.057 Uiso 1 1 calc R U . . .
C00R C 1.1317(9) 0.0743(6) 0.7596(6) 0.063(2) Uani 1 1 d . . . . .
H00R H 1.154145 0.013830 0.764790 0.075 Uiso 1 1 calc R U . . .
C00S C 1.0632(7) 0.2541(5) 0.7444(4) 0.0413(16) Uani 1 1 d . . . . .
C00T C 0.1585(8) 0.3737(6) 0.5153(5) 0.055(2) Uani 1 1 d . . . . .
H00T H 0.073548 0.391348 0.525198 0.066 Uiso 1 1 calc R U . . .
C00U C 0.6310(8) 0.4311(5) 0.5766(4) 0.0440(17) Uani 1 1 d . . . . .
H00U H 0.633175 0.436221 0.526773 0.053 Uiso 1 1 calc R U . . .
C00V C 0.1753(8) 0.3618(6) 0.9564(5) 0.0517(19) Uani 1 1 d . . . . .
H00V H 0.087113 0.377058 0.938120 0.062 Uiso 1 1 calc R U . . .
C00W C 1.0085(8) 0.5656(6) 0.7123(5) 0.053(2) Uani 1 1 d . . . . .
C00X C 0.2005(9) 0.3186(6) 1.0229(5) 0.058(2) Uani 1 1 d . . . . .
H00X H 0.129861 0.304306 1.048814 0.069 Uiso 1 1 calc R U . . .
C00Y C 1.1132(8) 0.2071(6) 0.6885(4) 0.0487(19) Uani 1 1 d . . . . .
H00Y H 1.123977 0.236544 0.645455 0.058 Uiso 1 1 calc R U . . .
C00Z C 0.2708(8) 0.3933(6) 0.5640(4) 0.0474(18) Uani 1 1 d . . . . .
H00Z H 0.260859 0.423187 0.606984 0.057 Uiso 1 1 calc R U . . .
C010 C 1.0229(8) 0.3499(5) 0.7330(4) 0.0476(18) Uani 1 1 d . . . . .
C011 C 0.2975(10) 0.3039(6) 0.4368(4) 0.060(2) Uani 1 1 d . . . . .
H011 H 0.306564 0.273231 0.394016 0.072 Uiso 1 1 calc R U . . .
C012 C 0.4359(9) 0.3191(6) 1.0117(4) 0.0513(19) Uani 1 1 d . . . . .
H012 H 0.523939 0.304691 1.030815 0.062 Uiso 1 1 calc R U . . .
C013 C 0.1715(10) 0.3282(6) 0.4518(5) 0.059(2) Uani 1 1 d . . . . .
H013 H 0.095344 0.314060 0.419426 0.071 Uiso 1 1 calc R U . . .
C014 C 1.1469(9) 0.1176(6) 0.6965(5) 0.056(2) Uani 1 1 d . . . . .
H014 H 1.179860 0.086788 0.658859 0.068 Uiso 1 1 calc R U . . .
C015 C 1.0836(11) 0.1191(6) 0.8160(5) 0.064(2) Uani 1 1 d . . . . .
H015 H 1.073590 0.089217 0.858952 0.077 Uiso 1 1 calc R U . . .
C016 C 0.3311(10) 0.2971(7) 1.0500(5) 0.061(2) Uani 1 1 d . . . . .
H016 H 0.348877 0.267601 1.094436 0.073 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
Re01 N002 2.189(6) . ?
Re01 O003 2.128(5) . ?
Re01 N004 2.180(6) . ?
Re01 C00H 1.909(9) . ?
Re01 C00I 1.907(9) . ?
Re01 C00W 1.927(9) . ?
N002 C008 1.367(9) . ?
N002 C00O 1.334(9) . ?
O003 C010 1.295(9) . ?
N004 C00B 1.370(8) . ?
N004 C00P 1.327(9) . ?
O005 C00I 1.146(10) . ?
O006 C00W 1.140(10) . ?
O007 C00H 1.145(10) . ?
C008 C00B 1.430(9) . ?
C008 C00G 1.401(9) . ?
C009 H009 0.9300 . ?
C009 C00C 1.433(10) . ?
C009 C00K 1.343(10) . ?
C00A H00A 0.9300 . ?
C00A C00F 1.394(10) . ?
C00A C011 1.373(12) . ?
C00B C00C 1.406(10) . ?
C00C C00M 1.419(9) . ?
C00D C00F 1.489(10) . ?
C00D C00G 1.417(9) . ?
C00D C00U 1.373(10) . ?
C00E C00M 1.485(10) . ?
C00E C00Q 1.394(11) . ?
C00E C012 1.392(10) . ?
C00F C00Z 1.391(11) . ?
C00G C00K 1.435(10) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.374(10) . ?
C00J C00P 1.393(11) . ?
C00K H00K 0.9300 . ?
O00L C010 1.226(10) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.380(11) . ?
C00N C015 1.373(12) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.395(11) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.381(11) . ?
C00R H00R 0.9300 . ?
C00R C014 1.363(13) . ?
C00R C015 1.378(13) . ?
C00S C00Y 1.395(11) . ?
C00S C010 1.490(11) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.378(11) . ?
C00T C013 1.379(13) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.384(12) . ?
C00X H00X 0.9300 . ?
C00X C016 1.374(13) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.379(12) . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C011 C013 1.374(13) . ?
C012 H012 0.9300 . ?
C012 C016 1.381(12) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 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
O003 Re01 N002 83.4(2) . . ?
O003 Re01 N004 81.5(2) . . ?
N004 Re01 N002 74.9(2) . . ?
C00H Re01 N002 173.0(3) . . ?
C00H Re01 O003 94.2(3) . . ?
C00H Re01 N004 98.3(3) . . ?
C00H Re01 C00W 89.7(3) . . ?
C00I Re01 N002 95.0(3) . . ?
C00I Re01 O003 176.2(3) . . ?
C00I Re01 N004 94.8(3) . . ?
C00I Re01 C00H 87.0(3) . . ?
C00I Re01 C00W 86.6(4) . . ?
C00W Re01 N002 97.1(3) . . ?
C00W Re01 O003 97.0(3) . . ?
C00W Re01 N004 171.9(3) . . ?
C008 N002 Re01 115.9(4) . . ?
C00O N002 Re01 126.4(5) . . ?
C00O N002 C008 117.7(6) . . ?
C010 O003 Re01 122.2(5) . . ?
C00B N004 Re01 116.0(4) . . ?
C00P N004 Re01 126.2(5) . . ?
C00P N004 C00B 117.8(6) . . ?
N002 C008 C00B 116.5(6) . . ?
N002 C008 C00G 123.2(6) . . ?
C00G C008 C00B 120.3(6) . . ?
C00C C009 H009 119.3 . . ?
C00K C009 H009 119.3 . . ?
C00K C009 C00C 121.5(7) . . ?
C00F C00A H00A 119.6 . . ?
C011 C00A H00A 119.6 . . ?
C011 C00A C00F 120.8(8) . . ?
N004 C00B C008 116.8(6) . . ?
N004 C00B C00C 122.9(6) . . ?
C00C C00B C008 120.3(6) . . ?
C00B C00C C009 117.7(6) . . ?
C00B C00C C00M 118.1(6) . . ?
C00M C00C C009 124.2(6) . . ?
C00G C00D C00F 121.9(6) . . ?
C00U C00D C00F 120.6(6) . . ?
C00U C00D C00G 117.4(6) . . ?
C00Q C00E C00M 122.0(7) . . ?
C012 C00E C00M 119.5(7) . . ?
C012 C00E C00Q 118.4(7) . . ?
C00A C00F C00D 121.1(7) . . ?
C00Z C00F C00A 118.0(7) . . ?
C00Z C00F C00D 120.8(7) . . ?
C008 C00G C00D 117.9(6) . . ?
C008 C00G C00K 117.6(6) . . ?
C00D C00G C00K 124.5(6) . . ?
O007 C00H Re01 177.2(8) . . ?
O005 C00I Re01 177.5(7) . . ?
C00M C00J H00J 119.2 . . ?
C00M C00J C00P 121.6(7) . . ?
C00P C00J H00J 119.2 . . ?
C009 C00K C00G 121.8(7) . . ?
C009 C00K H00K 119.1 . . ?
C00G C00K H00K 119.1 . . ?
C00C C00M C00E 123.3(6) . . ?
C00J C00M C00C 117.0(7) . . ?
C00J C00M C00E 119.7(6) . . ?
C00S C00N H00N 119.2 . . ?
C015 C00N H00N 119.2 . . ?
C015 C00N C00S 121.7(8) . . ?
N002 C00O H00O 119.1 . . ?
N002 C00O C00U 121.9(7) . . ?
C00U C00O H00O 119.1 . . ?
N004 C00P C00J 122.2(7) . . ?
N004 C00P H00P 118.9 . . ?
C00J C00P H00P 118.9 . . ?
C00E C00Q H00Q 120.0 . . ?
C00V C00Q C00E 119.9(8) . . ?
C00V C00Q H00Q 120.0 . . ?
C014 C00R H00R 119.6 . . ?
C014 C00R C015 120.8(8) . . ?
C015 C00R H00R 119.6 . . ?
C00N C00S C00Y 117.8(8) . . ?
C00N C00S C010 122.7(7) . . ?
C00Y C00S C010 119.5(7) . . ?
C00Z C00T H00T 119.8 . . ?
C00Z C00T C013 120.4(8) . . ?
C013 C00T H00T 119.8 . . ?
C00D C00U C00O 121.4(7) . . ?
C00D C00U H00U 119.3 . . ?
C00O C00U H00U 119.3 . . ?
C00Q C00V H00V 119.5 . . ?
C00Q C00V C00X 121.0(8) . . ?
C00X C00V H00V 119.5 . . ?
O006 C00W Re01 174.8(8) . . ?
C00V C00X H00X 120.3 . . ?
C016 C00X C00V 119.3(8) . . ?
C016 C00X H00X 120.3 . . ?
C00S C00Y H00Y 119.6 . . ?
C014 C00Y C00S 120.8(8) . . ?
C014 C00Y H00Y 119.6 . . ?
C00F C00Z H00Z 119.6 . . ?
C00T C00Z C00F 120.7(8) . . ?
C00T C00Z H00Z 119.6 . . ?
O003 C010 C00S 115.5(7) . . ?
O00L C010 O003 124.8(8) . . ?
O00L C010 C00S 119.6(7) . . ?
C00A C011 H011 119.8 . . ?
C00A C011 C013 120.5(8) . . ?
C013 C011 H011 119.8 . . ?
C00E C012 H012 119.5 . . ?
C016 C012 C00E 121.1(8) . . ?
C016 C012 H012 119.5 . . ?
C00T C013 H013 120.2 . . ?
C011 C013 C00T 119.6(8) . . ?
C011 C013 H013 120.2 . . ?
C00R C014 C00Y 119.7(8) . . ?
C00R C014 H014 120.1 . . ?
C00Y C014 H014 120.1 . . ?
C00N C015 C00R 119.2(9) . . ?
C00N C015 H015 120.4 . . ?
C00R C015 H015 120.4 . . ?
C00X C016 C012 120.2(8) . . ?
C00X C016 H016 119.9 . . ?
C012 C016 H016 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re01 N002 C008 C00B -0.4(8) . . . . ?
Re01 N002 C008 C00G 177.9(5) . . . . ?
Re01 N002 C00O C00U -173.8(6) . . . . ?
Re01 O003 C010 O00L 1.4(12) . . . . ?
Re01 O003 C010 C00S -175.8(5) . . . . ?
Re01 N004 C00B C008 -0.2(8) . . . . ?
Re01 N004 C00B C00C -177.4(5) . . . . ?
Re01 N004 C00P C00J 173.6(6) . . . . ?
N002 C008 C00B N004 0.4(9) . . . . ?
N002 C008 C00B C00C 177.7(6) . . . . ?
N002 C008 C00G C00D -4.9(10) . . . . ?
N002 C008 C00G C00K 174.4(6) . . . . ?
N002 C00O C00U C00D -3.2(12) . . . . ?
N004 C00B C00C C009 -174.9(6) . . . . ?
N004 C00B C00C C00M 4.4(10) . . . . ?
C008 N002 C00O C00U 5.9(11) . . . . ?
C008 C00B C00C C009 8.0(10) . . . . ?
C008 C00B C00C C00M -172.7(6) . . . . ?
C008 C00G C00K C009 8.3(11) . . . . ?
C009 C00C C00M C00E -9.2(11) . . . . ?
C009 C00C C00M C00J 172.8(7) . . . . ?
C00A C00F C00Z C00T 0.6(12) . . . . ?
C00A C011 C013 C00T 0.0(14) . . . . ?
C00B N004 C00P C00J -4.9(11) . . . . ?
C00B C008 C00G C00D 173.4(6) . . . . ?
C00B C008 C00G C00K -7.3(10) . . . . ?
C00B C00C C00M C00E 171.5(6) . . . . ?
C00B C00C C00M C00J -6.5(10) . . . . ?
C00C C009 C00K C00G -1.1(12) . . . . ?
C00D C00F C00Z C00T 178.1(7) . . . . ?
C00D C00G C00K C009 -172.4(7) . . . . ?
C00E C00Q C00V C00X -2.0(12) . . . . ?
C00E C012 C016 C00X -0.5(14) . . . . ?
C00F C00A C011 C013 1.6(14) . . . . ?
C00F C00D C00G C008 -168.7(7) . . . . ?
C00F C00D C00G C00K 12.1(11) . . . . ?
C00F C00D C00U C00O 172.5(7) . . . . ?
C00G C008 C00B N004 -178.0(6) . . . . ?
C00G C008 C00B C00C -0.7(10) . . . . ?
C00G C00D C00F C00A -138.1(8) . . . . ?
C00G C00D C00F C00Z 44.5(10) . . . . ?
C00G C00D C00U C00O -3.7(11) . . . . ?
C00K C009 C00C C00B -7.1(11) . . . . ?
C00K C009 C00C C00M 173.5(7) . . . . ?
C00M C00E C00Q C00V -175.5(7) . . . . ?
C00M C00E C012 C016 176.8(8) . . . . ?
C00M C00J C00P N004 2.7(13) . . . . ?
C00N C00S C00Y C014 0.9(12) . . . . ?
C00N C00S C010 O003 -3.1(11) . . . . ?
C00N C00S C010 O00L 179.5(9) . . . . ?
C00O N002 C008 C00B 179.8(6) . . . . ?
C00O N002 C008 C00G -1.8(10) . . . . ?
C00P N004 C00B C008 178.5(7) . . . . ?
C00P N004 C00B C00C 1.3(10) . . . . ?
C00P C00J C00M C00C 3.3(11) . . . . ?
C00P C00J C00M C00E -174.8(7) . . . . ?
C00Q C00E C00M C00C -44.2(11) . . . . ?
C00Q C00E C00M C00J 133.8(8) . . . . ?
C00Q C00E C012 C016 -0.7(12) . . . . ?
C00Q C00V C00X C016 0.7(13) . . . . ?
C00S C00N C015 C00R 0.6(15) . . . . ?
C00S C00Y C014 C00R -0.2(13) . . . . ?
C00U C00D C00F C00A 45.9(11) . . . . ?
C00U C00D C00F C00Z -131.5(8) . . . . ?
C00U C00D C00G C008 7.4(10) . . . . ?
C00U C00D C00G C00K -171.8(7) . . . . ?
C00V C00X C016 C012 0.6(14) . . . . ?
C00Y C00S C010 O003 175.4(7) . . . . ?
C00Y C00S C010 O00L -2.0(12) . . . . ?
C00Z C00T C013 C011 -1.3(13) . . . . ?
C010 C00S C00Y C014 -177.7(7) . . . . ?
C011 C00A C00F C00D -179.4(8) . . . . ?
C011 C00A C00F C00Z -1.9(12) . . . . ?
C012 C00E C00M C00C 138.4(8) . . . . ?
C012 C00E C00M C00J -43.7(10) . . . . ?
C012 C00E C00Q C00V 2.0(12) . . . . ?
C013 C00T C00Z C00F 1.0(13) . . . . ?
C014 C00R C015 C00N 0.1(15) . . . . ?
C015 C00N C00S C00Y -1.1(13) . . . . ?
C015 C00N C00S C010 177.4(8) . . . . ?
C015 C00R C014 C00Y -0.3(14) . . . . ?

_olex2_submission_original_sample_id Re1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.711
_oxdiff_exptl_absorpt_empirical_full_min 0.727
