# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_felix241
_database_code_depnum_ccdc_archive 'CCDC 2530155'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University of Kiel
Germany
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 N3 O3 Re'
_chemical_formula_sum            'C29 H30 N3 O3 Re'
_chemical_formula_weight         654.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H30N3O3Re
_chemical_oxdiff_usercomment     'Nguyen  MLN88'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.19418(7)
_cell_length_b                   10.16670(6)
_cell_length_c                   13.81606(6)
_cell_angle_alpha                92.0104(4)
_cell_angle_beta                 96.2968(5)
_cell_angle_gamma                97.2320(5)
_cell_volume                     1271.880(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29286
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4170
_cell_measurement_theta_min      3.2030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.40a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31276
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.863
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  -6.00   0.50    0.25    --  -43.21 114.00 133.00  130
  2  ω     27.00  86.00   0.50    0.25    --   43.21-114.00  42.00  118
  3  ω    -71.00 -20.00   0.50    0.60    --  -96.00 114.00 133.00  102
  4  ω   -163.00 -96.00   0.50    0.60    --  -96.00-114.00  42.00  134
  5  ω     43.00  97.00   0.50    0.60    --  117.50-114.00  42.00  108
  6  ω    118.00 178.00   0.50    0.60    --  117.50 114.00 133.00  120
  7  ω   -120.00 -29.00   0.50    0.25    --  -43.21 -38.00  60.00  182
  8  ω     29.00  60.00   0.50    0.25    --   43.21  57.00 157.51   62
  9  ω     28.00  59.00   0.50    0.25    --   43.21  58.00 132.56   62
 10  ω     29.00  60.00   0.50    0.25    --   43.21  55.00-174.23   62
 11  ω    -34.00  19.00   0.50    0.25    --   43.21 -38.00  30.00  106
 12  ω      1.00  66.00   0.50    0.25    --   43.21 -77.00 120.00  130
 13  ω     27.00  54.00   0.50    0.25    --   43.21  61.00 -18.34   54
 14  ω     27.00  54.00   0.50    0.25    --   43.21  61.00 -84.92   54
 15  ω     28.00  59.00   0.50    0.25    --   43.21  58.00   4.58   62
 16  ω     27.00  54.00   0.50    0.25    --   43.21  61.00  34.60   54
 17  ω     27.00  54.00   0.50    0.25    --   43.21  61.00 -51.24   54
 18  ω    -34.00  19.00   0.50    0.25    --   43.21 -38.00 -30.00  106
 19  ω     27.00  54.00   0.50    0.25    --   43.21  61.00-111.35   54
 20  ω    -51.00 -22.00   0.50    0.60    --  -96.00  61.00 -90.00   58
 21  ω   -171.00 -82.00   0.50    0.60    --  -96.00 -47.00 116.20  178
 22  ω    -51.00 -22.00   0.50    0.60    --  -96.00  61.00  90.00   58
 23  ω    -51.00 -22.00   0.50    0.60    --  -96.00  61.00 -30.00   58
 24  ω   -136.00 -81.00   0.50    0.60    --  -96.00 -15.00-180.00  110
 25  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00 150.00   96
 26  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00 -30.00   96
 27  ω    103.00 136.00   0.50    0.60    --  117.50  15.00 -30.00   66
 28  ω     44.00 102.00   0.50    0.60    --  117.50-125.00-120.00  116
 29  ω    103.00 136.00   0.50    0.60    --  117.50  15.00-180.00   66
 30  ω     44.00  75.00   0.50    0.60    --  117.50 -77.00-180.00   62
 31  ω     44.00 102.00   0.50    0.60    --  117.50-125.00 -30.00  116
 32  ω    124.00 178.00   0.50    0.60    --  117.50  77.00  90.00  108
 33  ω    103.00 136.00   0.50    0.60    --  117.50  15.00  60.00   66
 34  ω     44.00 102.00   0.50    0.60    --  117.50-125.00-180.00  116
 35  ω    112.00 178.00   0.50    0.60    --  117.50 125.00-150.00  132
 36  ω    124.00 178.00   0.50    0.60    --  117.50  77.00 -60.00  108
 37  ω    112.00 178.00   0.50    0.60    --  117.50 125.00-120.00  132
 38  ω    124.00 178.00   0.50    0.60    --  117.50  77.00-180.00  108
 39  ω     44.00  75.00   0.50    0.60    --  117.50 -77.00-150.00   62
 40  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00  60.00   96
 41  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00-120.00   96
 42  ω    103.00 136.00   0.50    0.60    --  117.50  15.00-150.00   66
 43  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00 120.00   96
 44  ω    112.00 178.00   0.50    0.60    --  117.50 125.00  60.00  132
 45  ω     44.00  95.00   0.50    0.60    --  117.50 -91.00 167.25  102
 46  ω     44.00  75.00   0.50    0.60    --  117.50 -77.00 -30.00   62
 47  ω    103.00 136.00   0.50    0.60    --  117.50  15.00   0.00   66
 48  ω     44.00  75.00   0.50    0.60    --  117.50 -77.00 -90.00   62
 49  ω    105.00 178.00   0.50    0.60    --  117.50  45.00   0.00  146
 50  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00  30.00   96
 51  ω    105.00 178.00   0.50    0.60    --  117.50  45.00-120.00  146
 52  ω     44.00 102.00   0.50    0.60    --  117.50-125.00 -90.00  116
 53  ω    104.00 166.00   0.50    0.60    --  117.50  30.00  60.00  124
 54  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00 -60.00   96
 55  ω    103.00 136.00   0.50    0.60    --  117.50  15.00 -90.00   66
 56  ω     44.00 102.00   0.50    0.60    --  117.50-125.00-150.00  116
 57  ω    124.00 178.00   0.50    0.60    --  117.50  77.00-150.00  108
 58  ω    103.00 136.00   0.50    0.60    --  117.50  15.00  30.00   66
 59  ω    103.00 136.00   0.50    0.60    --  117.50  15.00 -60.00   66
 60  ω     44.00  75.00   0.50    0.60    --  117.50 -77.00-120.00   62
 61  ω     44.00  75.00   0.50    0.60    --  117.50 -77.00  30.00   62
 62  ω    124.00 178.00   0.50    0.60    --  117.50  77.00 -90.00  108
 63  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00 -90.00   96
 64  ω     44.00 102.00   0.50    0.60    --  117.50-125.00  30.00  116
 65  ω     44.00  92.00   0.50    0.60    --  117.50 -95.00  90.00   96
 66  ω   -120.00 -29.00   0.50    0.25    --  -43.21 -38.00-120.00  182
 67  ω    -19.00  34.00   0.50    0.25    --  -43.21  38.00-120.00  106
 68  ω   -120.00 -29.00   0.50    0.25    --  -43.21 -38.00 150.00  182
 69  ω   -120.00 -29.00   0.50    0.25    --  -43.21 -38.00 -30.00  182
 70  ω     27.00  54.00   0.50    0.25    --   43.21  61.00 -68.28   54
 71  ω    -34.00  19.00   0.50    0.25    --   43.21 -38.00  90.00  106
 72  ω     28.00  59.00   0.50    0.25    --   43.21  58.00 104.28   62
 73  ω     28.00  59.00   0.50    0.25    --   43.21  59.00  65.73   62
 74  ω     28.00  57.00   0.50    0.25    --   43.21  60.00-169.68   58
 75  ω     18.00  77.00   0.50    0.25    --   43.21 -99.00 -60.00  118
 76  ω     28.00  59.00   0.50    0.25    --   43.21  59.00-139.98   62
 77  ω     30.00 120.00   0.50    0.25    --   43.21  38.00 -60.00  180
 78  ω     29.00  60.00   0.50    0.25    --   43.21  56.00  -5.24   62
 79  ω     29.00  60.00   0.50    0.25    --   43.21  55.00-141.06   62
 80  ω   -169.00 -83.00   0.50    0.60    --  -96.00 -53.00   9.74  172
 81  ω   -170.00 -83.00   0.50    0.60    --  -96.00 -55.00 -83.33  174
 82  ω   -171.00 -82.00   0.50    0.60    --  -96.00 -48.00 -48.38  178
 83  ω   -170.00 -83.00   0.50    0.60    --  -96.00 -55.00-168.75  174
 84  ω   -170.00 -82.00   0.50    0.60    --  -96.00 -52.00  77.63  176
 85  ω    103.00 136.00   0.50    0.60    --  117.50  15.00 120.00   66
 86  ω    103.00 136.00   0.50    0.60    --  117.50  15.00-120.00   66
 87  ω    103.00 136.00   0.50    0.60    --  117.50  15.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1653794000
_diffrn_orient_matrix_UB_12      0.0146340000
_diffrn_orient_matrix_UB_13      -0.0050870000
_diffrn_orient_matrix_UB_21      -0.0184299000
_diffrn_orient_matrix_UB_22      -0.0344960000
_diffrn_orient_matrix_UB_23      -0.1105038000
_diffrn_orient_matrix_UB_31      -0.0349395000
_diffrn_orient_matrix_UB_32      -0.1482717000
_diffrn_orient_matrix_UB_33      0.0194633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5383
_reflns_number_total             5386
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.40a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.40a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0183
_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)+(0.0311P)²+1.7582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_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
Re1 Re 0.65200(2) 0.24945(2) 0.25178(2) 0.00956(5) Uani 1 1 d . . . . .
N1 N 0.6421(2) 0.3780(2) 0.37548(14) 0.0122(4) Uani 1 1 d . . . . .
N2 N 0.4265(2) 0.19540(19) 0.27288(14) 0.0113(4) Uani 1 1 d . . . . .
N3 N 0.5476(2) 0.40768(19) 0.19202(14) 0.0120(4) Uani 1 1 d . . . . .
C1 C 0.7002(2) 0.5089(2) 0.37708(16) 0.0123(4) Uani 1 1 d . . . . .
C2 C 0.7418(2) 0.5577(2) 0.47799(17) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.6970(2) 0.4567(2) 0.53502(16) 0.0140(4) Uani 1 1 d . . . . .
C4 C 0.6303(2) 0.3445(2) 0.46823(16) 0.0129(4) Uani 1 1 d . . . . .
C5 C 0.5533(2) 0.2249(2) 0.49520(16) 0.0136(4) Uani 1 1 d . . . . .
H5 H 0.579167 0.204196 0.560863 0.016 Uiso 1 1 calc R U . . .
C6 C 0.4459(2) 0.1311(2) 0.44323(16) 0.0126(4) Uani 1 1 d . . . . .
H6 H 0.413565 0.057997 0.479988 0.015 Uiso 1 1 calc R U . . .
C7 C 0.3767(2) 0.1246(2) 0.34649(16) 0.0121(4) Uani 1 1 d . . . . .
C8 C 0.2278(2) 0.0589(2) 0.31476(17) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.1875(2) 0.1019(2) 0.22428(16) 0.0127(4) Uani 1 1 d . . . . .
C10 C 0.3135(2) 0.1918(2) 0.19939(16) 0.0123(4) Uani 1 1 d . . . . .
C11 C 0.3153(3) 0.2832(2) 0.12561(16) 0.0141(4) Uani 1 1 d . . . . .
H11 H 0.241552 0.268375 0.071157 0.017 Uiso 1 1 calc R U . . .
C12 C 0.4218(2) 0.3961(2) 0.12904(16) 0.0128(4) Uani 1 1 d . . . . .
C13 C 0.4031(3) 0.5262(2) 0.09113(16) 0.0134(4) Uani 1 1 d . . . . .
C14 C 0.5136(3) 0.6148(2) 0.13971(16) 0.0136(4) Uani 1 1 d . . . . .
C15 C 0.5988(2) 0.5383(2) 0.20756(16) 0.0130(4) Uani 1 1 d . . . . .
C16 C 0.6895(2) 0.5845(2) 0.29385(17) 0.0141(4) Uani 1 1 d . . . . .
H16 H 0.745578 0.669934 0.295959 0.017 Uiso 1 1 calc R U . . .
C17 C 0.8245(3) 0.6912(2) 0.50955(17) 0.0160(4) Uani 1 1 d . . . . .
H17A H 0.805571 0.714969 0.576722 0.019 Uiso 1 1 calc R U . . .
H17B H 0.788359 0.758501 0.466175 0.019 Uiso 1 1 calc R U . . .
C18 C 0.9902(3) 0.6927(2) 0.50656(19) 0.0199(5) Uani 1 1 d . . . . .
H18A H 1.009245 0.670794 0.439851 0.030 Uiso 1 1 calc R U . . .
H18B H 1.026387 0.627000 0.550224 0.030 Uiso 1 1 calc R U . . .
H18C H 1.041325 0.781142 0.527690 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7080(3) 0.4580(3) 0.64383(17) 0.0194(5) Uani 1 1 d . . . . .
H19A H 0.773444 0.394404 0.667818 0.029 Uiso 1 1 calc R U . . .
H19B H 0.609681 0.433370 0.664025 0.029 Uiso 1 1 calc R U . . .
H19C H 0.747957 0.547261 0.670961 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1368(3) -0.0303(2) 0.37503(18) 0.0176(5) Uani 1 1 d . . . . .
H20A H 0.035817 -0.049817 0.342320 0.026 Uiso 1 1 calc R U . . .
H20B H 0.135135 0.013582 0.439112 0.026 Uiso 1 1 calc R U . . .
H20C H 0.179630 -0.113330 0.383205 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0422(3) 0.0664(2) 0.16323(17) 0.0154(4) Uani 1 1 d . . . . .
H21A H 0.031491 0.132382 0.112788 0.018 Uiso 1 1 calc R U . . .
H21B H -0.038222 0.070563 0.204949 0.018 Uiso 1 1 calc R U . . .
C22 C 0.0263(3) -0.0728(3) 0.11337(19) 0.0223(5) Uani 1 1 d . . . . .
H22A H 0.101653 -0.075806 0.068636 0.033 Uiso 1 1 calc R U . . .
H22B H -0.071947 -0.093163 0.076758 0.033 Uiso 1 1 calc R U . . .
H22C H 0.039155 -0.138402 0.162887 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2775(3) 0.5542(2) 0.01958(17) 0.0170(4) Uani 1 1 d . . . . .
H23A H 0.239155 0.472288 -0.020813 0.020 Uiso 1 1 calc R U . . .
H23B H 0.314719 0.622325 -0.024350 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1514(3) 0.6026(3) 0.0680(2) 0.0283(6) Uani 1 1 d . . . . .
H24A H 0.073577 0.620551 0.017679 0.042 Uiso 1 1 calc R U . . .
H24B H 0.188276 0.684209 0.107676 0.042 Uiso 1 1 calc R U . . .
H24C H 0.111301 0.534256 0.109601 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5385(3) 0.7630(2) 0.13379(17) 0.0181(5) Uani 1 1 d . . . . .
H25A H 0.497980 0.786381 0.068191 0.022 Uiso 1 1 calc R U . . .
H25B H 0.646018 0.792807 0.141590 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4681(3) 0.8376(2) 0.2102(2) 0.0228(5) Uani 1 1 d . . . . .
H26A H 0.480867 0.932699 0.198607 0.034 Uiso 1 1 calc R U . . .
H26B H 0.515585 0.823323 0.275370 0.034 Uiso 1 1 calc R U . . .
H26C H 0.362559 0.804801 0.205878 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7251(2) 0.1047(2) 0.31992(17) 0.0138(4) Uani 1 1 d . . . . .
O31 O 0.76591(19) 0.01558(17) 0.35945(13) 0.0193(3) Uani 1 1 d . . . . .
C41 C 0.6512(3) 0.1440(2) 0.13253(17) 0.0148(4) Uani 1 1 d . . . . .
O41 O 0.6577(2) 0.08183(18) 0.06247(13) 0.0214(4) Uani 1 1 d . . . . .
C51 C 0.8517(3) 0.3219(2) 0.23543(17) 0.0154(4) Uani 1 1 d . . . . .
O51 O 0.9703(2) 0.36455(19) 0.22521(15) 0.0244(4) 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 N1 2.1321(19) . ?
Re1 N2 2.1309(19) . ?
Re1 N3 2.1212(19) . ?
Re1 C31 1.926(2) . ?
Re1 C41 1.933(2) . ?
Re1 C51 1.931(2) . ?
N1 C1 1.368(3) . ?
N1 C4 1.350(3) . ?
N2 C7 1.354(3) . ?
N2 C10 1.367(3) . ?
N3 C12 1.358(3) . ?
N3 C15 1.353(3) . ?
C1 C2 1.457(3) . ?
C1 C16 1.407(3) . ?
C2 C3 1.366(3) . ?
C2 C17 1.495(3) . ?
C3 C4 1.467(3) . ?
C3 C19 1.495(3) . ?
C4 C5 1.412(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.412(3) . ?
C7 C8 1.459(3) . ?
C8 C9 1.367(3) . ?
C8 C20 1.494(3) . ?
C9 C10 1.462(3) . ?
C9 C21 1.496(3) . ?
C10 C11 1.404(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.463(3) . ?
C13 C14 1.368(3) . ?
C13 C23 1.498(3) . ?
C14 C15 1.463(3) . ?
C14 C25 1.502(3) . ?
C15 C16 1.408(3) . ?
C17 C18 1.527(3) . ?
C21 C22 1.535(3) . ?
C23 C24 1.524(3) . ?
C25 C26 1.526(3) . ?
C31 O31 1.156(3) . ?
C41 O41 1.149(3) . ?
C51 O51 1.147(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
N2 Re1 N1 80.95(7) . . ?
N3 Re1 N1 76.33(7) . . ?
N3 Re1 N2 76.83(7) . . ?
C31 Re1 N1 98.05(9) . . ?
C31 Re1 N2 95.89(8) . . ?
C31 Re1 N3 171.32(8) . . ?
C31 Re1 C41 87.18(10) . . ?
C31 Re1 C51 89.92(10) . . ?
C41 Re1 N1 174.70(8) . . ?
C41 Re1 N2 97.70(9) . . ?
C41 Re1 N3 98.38(9) . . ?
C51 Re1 N1 93.67(9) . . ?
C51 Re1 N2 172.57(8) . . ?
C51 Re1 N3 96.98(9) . . ?
C51 Re1 C41 87.19(10) . . ?
C1 N1 Re1 120.38(15) . . ?
C4 N1 Re1 127.78(16) . . ?
C4 N1 C1 108.18(19) . . ?
C7 N2 Re1 126.00(15) . . ?
C7 N2 C10 108.43(19) . . ?
C10 N2 Re1 122.85(15) . . ?
C12 N3 Re1 126.34(16) . . ?
C15 N3 Re1 125.39(15) . . ?
C15 N3 C12 108.22(19) . . ?
N1 C1 C2 109.02(19) . . ?
N1 C1 C16 122.4(2) . . ?
C16 C1 C2 127.4(2) . . ?
C1 C2 C17 125.0(2) . . ?
C3 C2 C1 106.7(2) . . ?
C3 C2 C17 128.2(2) . . ?
C2 C3 C4 106.4(2) . . ?
C2 C3 C19 127.9(2) . . ?
C4 C3 C19 125.6(2) . . ?
N1 C4 C3 109.3(2) . . ?
N1 C4 C5 124.7(2) . . ?
C5 C4 C3 125.8(2) . . ?
C6 C5 C4 132.0(2) . . ?
C5 C6 C7 132.1(2) . . ?
N2 C7 C6 125.5(2) . . ?
N2 C7 C8 109.01(19) . . ?
C6 C7 C8 124.7(2) . . ?
C7 C8 C20 125.0(2) . . ?
C9 C8 C7 106.84(19) . . ?
C9 C8 C20 128.0(2) . . ?
C8 C9 C10 106.56(19) . . ?
C8 C9 C21 126.9(2) . . ?
C10 C9 C21 126.6(2) . . ?
N2 C10 C9 108.73(19) . . ?
N2 C10 C11 122.2(2) . . ?
C11 C10 C9 127.7(2) . . ?
C10 C11 C12 122.7(2) . . ?
N3 C12 C11 121.3(2) . . ?
N3 C12 C13 108.9(2) . . ?
C11 C12 C13 127.8(2) . . ?
C12 C13 C23 125.0(2) . . ?
C14 C13 C12 106.6(2) . . ?
C14 C13 C23 128.2(2) . . ?
C13 C14 C15 106.3(2) . . ?
C13 C14 C25 128.4(2) . . ?
C15 C14 C25 125.1(2) . . ?
N3 C15 C14 109.2(2) . . ?
N3 C15 C16 120.5(2) . . ?
C16 C15 C14 128.0(2) . . ?
C1 C16 C15 122.4(2) . . ?
C2 C17 C18 111.32(19) . . ?
C9 C21 C22 112.5(2) . . ?
C13 C23 C24 113.2(2) . . ?
C14 C25 C26 113.8(2) . . ?
O31 C31 Re1 178.2(2) . . ?
O41 C41 Re1 176.9(2) . . ?
O51 C51 Re1 179.6(2) . . ?

_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_felix248
_database_code_depnum_ccdc_archive 'CCDC 2530156'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University of Kiel
Germany
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N3 O3 Re'
_chemical_formula_sum            'C26 H30 N3 O3 Re'
_chemical_formula_weight         618.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H30N3O3Re
_chemical_oxdiff_usercomment     'Nguyen MLN91'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.2187(3)
_cell_length_b                   11.70587(14)
_cell_length_c                   24.6546(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.1324(14)
_cell_angle_gamma                90
_cell_volume                     5819.70(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39219
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3210
_cell_measurement_theta_min      3.7430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.693
_diffrn_reflns_theta_min         3.773
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  37.00   0.50    5.00    --  -42.93  24.00 130.00   62
  2  ω   -122.00 -29.00   0.50    5.00    --  -42.93 -24.00 -33.00  186
  3  ω     30.00 122.00   0.50    5.00    --   42.93  24.00 130.00  184
  4  ω   -159.00 -78.00   0.50   15.00    --  -91.75 -24.00 -33.00  162
  5  ω    100.00 159.00   0.50   15.00    --  113.25  24.00 130.00  118
  6  ω    -19.00  34.00   0.50    5.00    --  -42.93  38.00 -90.00  106
  7  ω    -19.00  34.00   0.50    5.00    --  -42.93  38.00 150.00  106
  8  ω     34.00  91.00   0.50    5.00    --   42.93-125.00 -30.00  114
  9  ω    -51.00 -17.00   0.50   15.00    --  -91.75  61.00  90.00   68
 10  ω    -67.00 -17.00   0.50   15.00    --  -91.75  77.00 -90.00  100
 11  ω     40.00 101.00   0.50   15.00    --  113.25-125.00   0.00  122
 12  ω     98.00 136.00   0.50   15.00    --  113.25  15.00 -60.00   76
 13  ω     98.00 136.00   0.50   15.00    --  113.25  15.00 -90.00   76
 14  ω     98.00 136.00   0.50   15.00    --  113.25  15.00  30.00   76
 15  ω     40.00  75.00   0.50   15.00    --  113.25 -77.00 120.00   70
 16  ω    124.00 178.00   0.50   15.00    --  113.25  77.00-150.00  108
 17  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00-150.00  104
 18  ω     40.00  75.00   0.50   15.00    --  113.25 -77.00 150.00   70
 19  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00 -90.00  104
 20  ω     40.00 101.00   0.50   15.00    --  113.25-125.00 -90.00  122
 21  ω    124.00 178.00   0.50   15.00    --  113.25  77.00-180.00  108
 22  ω    124.00 178.00   0.50   15.00    --  113.25  77.00 -60.00  108
 23  ω     40.00  75.00   0.50   15.00    --  113.25 -77.00  60.00   70
 24  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00 120.00  104
 25  ω     40.00  75.00   0.50   15.00    --  113.25 -77.00   0.00   70
 26  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00-180.00  104
 27  ω     40.00  75.00   0.50   15.00    --  113.25 -77.00-120.00   70
 28  ω    100.00 166.00   0.50   15.00    --  113.25  30.00 -60.00  132
 29  ω    112.00 178.00   0.50   15.00    --  113.25 125.00   0.00  132
 30  ω     98.00 136.00   0.50   15.00    --  113.25  15.00  60.00   76
 31  ω    112.00 178.00   0.50   15.00    --  113.25 125.00 -60.00  132
 32  ω     98.00 136.00   0.50   15.00    --  113.25  15.00 120.00   76
 33  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00  30.00  104
 34  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00   0.00  104
 35  ω   -120.00 -28.00   0.50    5.00    --  -42.93 -38.00-120.00  184
 36  ω    -19.00  34.00   0.50    5.00    --  -42.93  38.00   0.00  106
 37  ω   -120.00 -28.00   0.50    5.00    --  -42.93 -38.00-180.00  184
 38  ω     30.00 120.00   0.50    5.00    --   42.93  38.00-180.00  180
 39  ω     18.00  77.00   0.50    5.00    --   42.93 -99.00 150.00  118
 40  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00-120.00  178
 41  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00 -60.00  178
 42  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00  60.00  178
 43  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00 -30.00  178
 44  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00-180.00  178
 45  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00 150.00  178
 46  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00-150.00  178
 47  ω   -167.00 -78.00   0.50   15.00    --  -91.75 -45.00  30.00  178
 48  ω     40.00 101.00   0.50   15.00    --  113.25-125.00 150.00  122
 49  ω     98.00 136.00   0.50   15.00    --  113.25  15.00  90.00   76
 50  ω     98.00 136.00   0.50   15.00    --  113.25  15.00-150.00   76
 51  ω    124.00 178.00   0.50   15.00    --  113.25  77.00  60.00  108
 52  ω    124.00 178.00   0.50   15.00    --  113.25  77.00 120.00  108
 53  ω    100.00 178.00   0.50   15.00    --  113.25  45.00   0.00  156
 54  ω     98.00 136.00   0.50   15.00    --  113.25  15.00-120.00   76
 55  ω     40.00  92.00   0.50   15.00    --  113.25 -95.00  60.00  104
 56  ω     98.00 136.00   0.50   15.00    --  113.25  15.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0636230000
_diffrn_orient_matrix_UB_12      -0.0271021000
_diffrn_orient_matrix_UB_13      0.0150619000
_diffrn_orient_matrix_UB_21      0.0421838000
_diffrn_orient_matrix_UB_22      -0.0308568000
_diffrn_orient_matrix_UB_23      0.0612992000
_diffrn_orient_matrix_UB_31      -0.0034460000
_diffrn_orient_matrix_UB_32      0.1249506000
_diffrn_orient_matrix_UB_33      0.0184191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5860
_reflns_number_total             6122
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.065
_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)+(0.0307P)²+29.3739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C10(H10), C11(H11), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
Re1 Re 0.28169(2) 0.63103(2) 0.36064(2) 0.02851(6) Uani 1 1 d . . . . .
O1 O 0.32120(13) 0.6620(2) 0.43158(11) 0.0363(5) Uani 1 1 d . . . . .
O2 O 0.29817(13) 0.4886(2) 0.35331(10) 0.0362(5) Uani 1 1 d . . . . .
O3 O 0.32765(13) 0.7022(2) 0.32493(10) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.22173(14) 0.7825(2) 0.35477(11) 0.0280(5) Uani 1 1 d . . . . .
N2 N 0.19521(14) 0.5799(2) 0.38502(11) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.20233(15) 0.6206(2) 0.27931(11) 0.0297(6) Uani 1 1 d . . . . .
C1 C 0.20778(18) 0.8588(3) 0.31130(15) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.18589(17) 0.9650(3) 0.32987(14) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.18187(18) 0.9449(3) 0.38368(15) 0.0335(7) Uani 1 1 d . . . . .
C32 C 0.20176(17) 0.8268(3) 0.39783(14) 0.0306(7) Uani 1 1 d . . . . .
C31 C 0.18701(18) 0.7542(3) 0.43735(14) 0.0336(7) Uani 1 1 d . . . . .
H31 H 0.182586 0.785548 0.471512 0.040 Uiso 1 1 calc R U . . .
C6 C 0.17860(17) 0.6360(3) 0.42778(14) 0.0310(7) Uani 1 1 d . . . . .
C7 C 0.14197(18) 0.5588(3) 0.45254(14) 0.0337(7) Uani 1 1 d . . . . .
C8 C 0.13396(19) 0.4597(3) 0.42220(14) 0.0351(7) Uani 1 1 d . . . . .
C9 C 0.16626(18) 0.4760(3) 0.37817(15) 0.0335(7) Uani 1 1 d . . . . .
C10 C 0.15939(19) 0.4008(3) 0.33217(15) 0.0363(7) Uani 1 1 d . . . . .
H10 H 0.150709 0.323714 0.339557 0.044 Uiso 1 1 calc R U . . .
C11 C 0.16320(19) 0.4207(3) 0.27765(15) 0.0365(7) Uani 1 1 d . . . . .
H11 H 0.157722 0.354948 0.254073 0.044 Uiso 1 1 calc R U . . .
C12 C 0.17389(18) 0.5231(3) 0.25204(14) 0.0320(7) Uani 1 1 d . . . . .
C13 C 0.14667(19) 0.5460(3) 0.19113(14) 0.0359(7) Uani 1 1 d . . . . .
C14 C 0.1566(2) 0.6597(3) 0.18364(15) 0.0376(8) Uani 1 1 d . . . . .
C15 C 0.19027(17) 0.7071(3) 0.23970(14) 0.0323(7) Uani 1 1 d . . . . .
C16 C 0.19857(18) 0.8222(3) 0.25502(14) 0.0329(7) Uani 1 1 d . . . . .
H16 H 0.197970 0.877397 0.226625 0.039 Uiso 1 1 calc R U . . .
C17 C 0.16531(19) 1.0690(3) 0.29318(15) 0.0376(8) Uani 1 1 d . . . . .
H17A H 0.188391 1.069121 0.263922 0.045 Uiso 1 1 calc R U . . .
H17B H 0.179692 1.137876 0.317172 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0907(2) 1.0763(4) 0.2634(2) 0.0572(11) Uani 1 1 d . . . . .
H18A H 0.076085 1.009096 0.238981 0.086 Uiso 1 1 calc R U . . .
H18B H 0.080632 1.145582 0.239901 0.086 Uiso 1 1 calc R U . . .
H18C H 0.067468 1.078953 0.292022 0.086 Uiso 1 1 calc R U . . .
C19 C 0.1535(2) 1.0219(3) 0.41853(17) 0.0454(9) Uani 1 1 d . . . . .
H19A H 0.114341 0.983958 0.424194 0.054 Uiso 1 1 calc R U . . .
H19B H 0.137856 1.092752 0.396507 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2000(2) 1.0541(4) 0.47571(18) 0.0538(11) Uani 1 1 d . . . . .
H20A H 0.214760 0.985024 0.498567 0.081 Uiso 1 1 calc R U . . .
H20B H 0.177124 1.104542 0.495241 0.081 Uiso 1 1 calc R U . . .
H20C H 0.238458 1.093915 0.470786 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1165(2) 0.5867(3) 0.50126(15) 0.0397(8) Uani 1 1 d . . . . .
H21A H 0.147225 0.641368 0.526982 0.048 Uiso 1 1 calc R U . . .
H21B H 0.116112 0.516079 0.523267 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0471(3) 0.6378(4) 0.4823(2) 0.0604(12) Uani 1 1 d . . . . .
H22A H 0.015990 0.582997 0.457890 0.091 Uiso 1 1 calc R U . . .
H22B H 0.047100 0.708253 0.460833 0.091 Uiso 1 1 calc R U . . .
H22C H 0.033394 0.654955 0.515876 0.091 Uiso 1 1 calc R U . . .
C23 C 0.0971(2) 0.3546(3) 0.42874(18) 0.0470(9) Uani 1 1 d . . . . .
H23A H 0.058736 0.344021 0.394556 0.071 Uiso 1 1 calc R U . . .
H23B H 0.081828 0.362570 0.462214 0.071 Uiso 1 1 calc R U . . .
H23C H 0.126427 0.288117 0.433748 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1090(2) 0.4619(4) 0.14713(16) 0.0474(9) Uani 1 1 d . . . . .
H24A H 0.138481 0.399124 0.144516 0.071 Uiso 1 1 calc R U . . .
H24B H 0.092309 0.500080 0.110023 0.071 Uiso 1 1 calc R U . . .
H24C H 0.071671 0.431603 0.158080 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1841(3) 0.7183(4) 0.09624(18) 0.0535(11) Uani 1 1 d . . . . .
H25A H 0.165687 0.754929 0.058883 0.080 Uiso 1 1 calc R U . . .
H25B H 0.193601 0.637904 0.090953 0.080 Uiso 1 1 calc R U . . .
H25C H 0.225206 0.757217 0.117747 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1343(2) 0.7261(3) 0.12902(15) 0.0446(9) Uani 1 1 d . . . . .
H26A H 0.128214 0.807171 0.137649 0.053 Uiso 1 1 calc R U . . .
H26B H 0.090961 0.696252 0.104946 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 1.727(3) . ?
Re1 O2 1.724(3) . ?
Re1 O3 1.719(2) . ?
Re1 N1 2.161(3) . ?
Re1 N2 2.185(3) . ?
Re1 N3 2.184(3) . ?
N1 C1 1.355(4) . ?
N1 C32 1.363(4) . ?
N2 C6 1.377(4) . ?
N2 C9 1.349(4) . ?
N3 C12 1.366(4) . ?
N3 C15 1.374(4) . ?
C1 C2 1.450(5) . ?
C1 C16 1.407(5) . ?
C2 C3 1.376(5) . ?
C2 C17 1.499(5) . ?
C3 C32 1.456(5) . ?
C3 C19 1.495(5) . ?
C32 C31 1.400(5) . ?
C31 H31 0.9500 . ?
C31 C6 1.406(5) . ?
C6 C7 1.445(5) . ?
C7 C8 1.362(5) . ?
C7 C21 1.499(5) . ?
C8 C9 1.465(5) . ?
C8 C23 1.494(5) . ?
C9 C10 1.407(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(5) . ?
C12 C13 1.456(5) . ?
C13 C14 1.369(5) . ?
C13 C24 1.498(5) . ?
C14 C15 1.454(5) . ?
C14 C26 1.498(5) . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.495(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.520(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 N1 89.17(11) . . ?
O1 Re1 N2 87.91(11) . . ?
O1 Re1 N3 159.13(11) . . ?
O2 Re1 O1 105.01(11) . . ?
O2 Re1 N1 157.03(11) . . ?
O2 Re1 N2 88.80(11) . . ?
O2 Re1 N3 88.47(11) . . ?
O3 Re1 O1 104.06(12) . . ?
O3 Re1 O2 104.42(12) . . ?
O3 Re1 N1 89.08(11) . . ?
O3 Re1 N2 158.85(11) . . ?
O3 Re1 N3 87.43(11) . . ?
N1 Re1 N2 73.49(10) . . ?
N1 Re1 N3 73.42(10) . . ?
N3 Re1 N2 76.33(10) . . ?
C1 N1 Re1 125.0(2) . . ?
C1 N1 C32 108.7(3) . . ?
C32 N1 Re1 125.5(2) . . ?
C6 N2 Re1 121.1(2) . . ?
C9 N2 Re1 127.0(2) . . ?
C9 N2 C6 108.1(3) . . ?
C12 N3 Re1 126.5(2) . . ?
C12 N3 C15 108.0(3) . . ?
C15 N3 Re1 122.1(2) . . ?
N1 C1 C2 109.1(3) . . ?
N1 C1 C16 120.5(3) . . ?
C16 C1 C2 127.8(3) . . ?
C1 C2 C17 124.6(3) . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 C17 128.8(3) . . ?
C2 C3 C32 107.0(3) . . ?
C2 C3 C19 127.5(3) . . ?
C32 C3 C19 125.0(3) . . ?
N1 C32 C3 108.2(3) . . ?
N1 C32 C31 120.1(3) . . ?
C31 C32 C3 129.3(3) . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C6 121.7(3) . . ?
C6 C31 H31 119.2 . . ?
N2 C6 C31 123.3(3) . . ?
N2 C6 C7 108.9(3) . . ?
C31 C6 C7 127.0(3) . . ?
C6 C7 C21 125.3(3) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 C21 127.7(3) . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 C23 128.5(3) . . ?
C9 C8 C23 124.7(3) . . ?
N2 C9 C8 108.9(3) . . ?
N2 C9 C10 126.4(3) . . ?
C10 C9 C8 124.1(3) . . ?
C9 C10 H10 114.7 . . ?
C11 C10 C9 130.7(3) . . ?
C11 C10 H10 114.7 . . ?
C10 C11 H11 115.0 . . ?
C10 C11 C12 130.0(3) . . ?
C12 C11 H11 115.0 . . ?
N3 C12 C11 126.8(3) . . ?
N3 C12 C13 109.1(3) . . ?
C11 C12 C13 123.5(3) . . ?
C12 C13 C24 125.3(3) . . ?
C14 C13 C12 106.8(3) . . ?
C14 C13 C24 127.6(3) . . ?
C13 C14 C15 107.1(3) . . ?
C13 C14 C26 127.4(3) . . ?
C15 C14 C26 125.5(3) . . ?
N3 C15 C14 108.8(3) . . ?
N3 C15 C16 122.6(3) . . ?
C16 C15 C14 127.5(3) . . ?
C1 C16 H16 119.1 . . ?
C15 C16 C1 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C2 C17 H17A 108.9 . . ?
C2 C17 H17B 108.9 . . ?
C2 C17 C18 113.6(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C19 H19A 108.4 . . ?
C3 C19 H19B 108.4 . . ?
C3 C19 C20 115.4(4) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C21 H21A 108.9 . . ?
C7 C21 H21B 108.9 . . ?
C7 C21 C22 113.3(3) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C23 H23A 109.5 . . ?
C8 C23 H23B 109.5 . . ?
C8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C14 C26 C25 111.7(4) . . ?
C14 C26 H26A 109.3 . . ?
C14 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.737 0.474 794.9 206.2 ?
2 0.500 -0.238 -0.387 794.9 206.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_felix325
_database_code_depnum_ccdc_archive 'CCDC 2530157'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University of Kiel
Germany
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N3 O3 Re, C4 H10 O'
_chemical_formula_sum            'C30 H40 N3 O4 Re'
_chemical_formula_weight         692.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H30N3O3Re
_chemical_oxdiff_usercomment     Re(VII)TriP
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                   14.67065(7)
_cell_length_b                   11.75682(6)
_cell_length_c                   17.06503(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.0758(5)
_cell_angle_gamma                90
_cell_volume                     2888.56(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31360
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8890
_cell_measurement_theta_min      3.0980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_T_max  0.21890
_exptl_absorpt_correction_T_min  0.11392
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.121a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'lustrous dark red'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.253
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41023
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.105
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -14.00   0.50    2.00    --  -42.23 127.00  57.00  122
  2  ω     36.00  91.00   0.50    2.00    --   42.23-127.00 -18.00  110
  3  ω    -75.00 -23.00   0.50    5.00    --  -96.00 127.00  57.00  104
  4  ω   -152.00 -89.00   0.50    5.00    --  -96.00-127.00 -18.00  126
  5  ω    111.00 176.00   0.50    5.00    --  117.50 127.00  57.00  130
  6  ω     44.00 101.00   0.50    5.00    --  117.50-127.00 -18.00  114
  7  ω    -19.00  35.00   0.50    2.00    --  -42.23  38.00-120.00  108
  8  ω    -45.00  32.00   0.50    2.00    --  -42.23  57.00 -30.00  154
  9  ω    -45.00  32.00   0.50    2.00    --  -42.23  57.00 -30.00  154
 10  ω    -19.00  35.00   0.50    2.00    --  -42.23  38.00 -60.00  108
 11  ω     28.00  60.00   0.50    2.00    --   42.23  55.00-133.32   64
 12  ω     26.00  54.00   0.50    2.00    --   42.23  61.00  45.52   56
 13  ω     27.00  59.00   0.50    2.00    --   42.23  58.00-162.53   64
 14  ω     34.00  90.00   0.50    2.00    --   42.23-125.00-180.00  112
 15  ω    -35.00  19.00   0.50    2.00    --   42.23 -38.00-120.00  108
 16  ω     34.00  90.00   0.50    2.00    --   42.23-125.00  60.00  112
 17  ω    -67.00 -22.00   0.50    5.00    --  -96.00  77.00  30.00   90
 18  ω    -51.00 -22.00   0.50    5.00    --  -96.00  61.00  60.00   58
 19  ω   -136.00 -81.00   0.50    5.00    --  -96.00 -15.00-150.00  110
 20  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00   0.00   96
 21  ω    109.00 178.00   0.50    5.00    --  117.50  61.00 -30.00  138
 22  ω    103.00 136.00   0.50    5.00    --  117.50  15.00 -60.00   66
 23  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00  30.00   96
 24  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00 120.00   96
 25  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00-180.00   96
 26  ω    103.00 136.00   0.50    5.00    --  117.50  15.00  90.00   66
 27  ω    104.00 166.00   0.50    5.00    --  117.50  30.00 -90.00  124
 28  ω    103.00 136.00   0.50    5.00    --  117.50  15.00 150.00   66
 29  ω     44.00 101.00   0.50    5.00    --  117.50-125.00-120.00  114
 30  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00  90.00   96
 31  ω    103.00 136.00   0.50    5.00    --  117.50  15.00-120.00   66
 32  ω     44.00 101.00   0.50    5.00    --  117.50-125.00 -60.00  114
 33  ω    112.00 178.00   0.50    5.00    --  117.50 125.00-180.00  132
 34  ω    112.00 178.00   0.50    5.00    --  117.50 125.00-180.00  132
 35  ω    103.00 136.00   0.50    5.00    --  117.50  15.00-180.00   66
 36  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00 -60.00   96
 37  ω     44.00 101.00   0.50    5.00    --  117.50-125.00   0.00  114
 38  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00 -30.00   96
 39  ω     44.00  92.00   0.50    5.00    --  117.50 -95.00  60.00   96
 40  ω     44.00 101.00   0.50    5.00    --  117.50-125.00  30.00  114
 41  ω     44.00  75.00   0.50    5.00    --  117.50 -77.00 120.00   62
 42  ω     44.00  75.00   0.50    5.00    --  117.50 -77.00-150.00   62
 43  ω   -119.00 -28.00   0.50    2.00    --  -42.23 -38.00-180.00  182
 44  ω   -122.00 -28.00   0.50    2.00    --  -42.23 -19.00 -90.00  188
 45  ω     26.00  54.00   0.50    2.00    --   42.23  61.00 161.39   56
 46  ω     27.00  57.00   0.50    2.00    --   42.23  60.00 113.69   60
 47  ω     26.00  54.00   0.50    2.00    --   42.23  61.00  -0.09   56
 48  ω     26.00  54.00   0.50    2.00    --   42.23  61.00 -44.38   56
 49  ω     26.00  54.00   0.50    2.00    --   42.23  61.00  78.76   56
 50  ω     26.00  54.00   0.50    2.00    --   42.23  61.00 -88.61   56
 51  ω   -170.00 -83.00   0.50    5.00    --  -96.00 -55.00  84.55  174
 52  ω   -170.00 -82.50   0.50    5.00    --  -96.00 -52.00  59.41  175
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032365000
_diffrn_orient_matrix_UB_12      -0.1235781000
_diffrn_orient_matrix_UB_13      -0.0304784000
_diffrn_orient_matrix_UB_21      -0.0118160000
_diffrn_orient_matrix_UB_22      -0.0427692000
_diffrn_orient_matrix_UB_23      0.0828034000
_diffrn_orient_matrix_UB_31      -0.1062720000
_diffrn_orient_matrix_UB_32      0.0085049000
_diffrn_orient_matrix_UB_33      -0.0260680000
_diffrn_oxdiff_digest_hkl        
;
435981cf634e4cf9e387f070f7bb162b746f86
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name Felix325.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5931
_reflns_number_total             6125
_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 1.171.44.121a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.121a 64-bit (release 04-09-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.121a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.895
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.094
_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)+(0.0365P)²+5.4493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C14(H14A,H14B), C25(H25A,H25B), C101(H10A,H10B),
 C102(H10C,H10D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C103(H10E,H10F,H10G), C104(H10H,H10I,
 H10J)
;
_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
Re1 Re 0.68507(2) 0.38361(2) 0.38024(2) 0.03362(6) Uani 1 1 d . . . . .
O1 O 0.71661(18) 0.2417(2) 0.38444(14) 0.0410(5) Uani 1 1 d . . . . .
O2 O 0.78509(17) 0.4553(2) 0.37117(15) 0.0423(5) Uani 1 1 d . . . . .
O3 O 0.66900(17) 0.4158(2) 0.47558(14) 0.0409(5) Uani 1 1 d . . . . .
O101 O 0.8990(3) 0.1876(4) 0.6137(2) 0.0895(12) Uani 1 1 d . . . . .
N1 N 0.6552(2) 0.3716(2) 0.25048(16) 0.0351(6) Uani 1 1 d . . . . .
N2 N 0.60678(19) 0.5338(2) 0.33796(16) 0.0336(5) Uani 1 1 d . . . . .
N3 N 0.53974(19) 0.3317(2) 0.35269(16) 0.0338(5) Uani 1 1 d . . . . .
C1 C 0.6780(2) 0.4575(3) 0.2032(2) 0.0380(7) Uani 1 1 d . . . . .
C2 C 0.6737(2) 0.5729(3) 0.2229(2) 0.0387(7) Uani 1 1 d . . . . .
H2 H 0.701497 0.627763 0.194021 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6294(2) 0.6090(3) 0.2844(2) 0.0360(7) Uani 1 1 d . . . . .
C4 C 0.5777(2) 0.7139(3) 0.2881(2) 0.0397(7) Uani 1 1 d . . . . .
C5 C 0.5830(3) 0.8156(3) 0.2361(2) 0.0499(9) Uani 1 1 d . . . . .
H5A H 0.647966 0.825003 0.228822 0.060 Uiso 1 1 calc R U . . .
H5B H 0.565937 0.884326 0.263463 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5202(3) 0.8067(4) 0.1548(3) 0.0633(12) Uani 1 1 d . . . . .
H6A H 0.522832 0.877860 0.125361 0.095 Uiso 1 1 calc R U . . .
H6B H 0.456263 0.792851 0.161379 0.095 Uiso 1 1 calc R U . . .
H6C H 0.540915 0.743646 0.124917 0.095 Uiso 1 1 calc R U . . .
C7 C 0.5175(3) 0.6936(3) 0.3390(2) 0.0412(7) Uani 1 1 d . . . . .
C8 C 0.4392(3) 0.7682(3) 0.3547(3) 0.0526(9) Uani 1 1 d . . . . .
H8A H 0.437482 0.837991 0.322041 0.063 Uiso 1 1 calc R U . . .
H8B H 0.379747 0.727444 0.336803 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4459(3) 0.8018(4) 0.4399(3) 0.0584(10) Uani 1 1 d . . . . .
H9A H 0.391209 0.846636 0.445436 0.088 Uiso 1 1 calc R U . . .
H9B H 0.502092 0.847474 0.457220 0.088 Uiso 1 1 calc R U . . .
H9C H 0.448997 0.733390 0.473154 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5343(2) 0.5768(3) 0.3677(2) 0.0369(7) Uani 1 1 d . . . . .
C11 C 0.4740(2) 0.5047(3) 0.3985(2) 0.0377(7) Uani 1 1 d . . . . .
H11 H 0.432815 0.536103 0.429445 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4728(2) 0.3870(3) 0.3846(2) 0.0356(7) Uani 1 1 d . . . . .
C13 C 0.3958(3) 0.3095(3) 0.3860(2) 0.0408(7) Uani 1 1 d . . . . .
C14 C 0.3094(3) 0.3407(4) 0.4146(3) 0.0523(10) Uani 1 1 d . . . . .
H14A H 0.325622 0.389530 0.462457 0.063 Uiso 1 1 calc R U . . .
H14B H 0.279986 0.270666 0.430325 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2403(3) 0.4029(5) 0.3516(4) 0.0761(15) Uani 1 1 d . . . . .
H15A H 0.222489 0.354081 0.304630 0.114 Uiso 1 1 calc R U . . .
H15B H 0.268665 0.472880 0.336299 0.114 Uiso 1 1 calc R U . . .
H15C H 0.184940 0.422049 0.373250 0.114 Uiso 1 1 calc R U . . .
C16 C 0.4169(3) 0.2110(3) 0.3521(2) 0.0416(7) Uani 1 1 d . . . . .
C17 C 0.3571(3) 0.1070(3) 0.3347(3) 0.0527(10) Uani 1 1 d . . . . .
H17A H 0.301860 0.115476 0.358646 0.079 Uiso 1 1 calc R U . . .
H17B H 0.392339 0.039984 0.357393 0.079 Uiso 1 1 calc R U . . .
H17C H 0.338103 0.097583 0.276840 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5061(2) 0.2272(3) 0.3282(2) 0.0380(7) Uani 1 1 d . . . . .
C19 C 0.5440(3) 0.1528(3) 0.2785(2) 0.0394(7) Uani 1 1 d . . . . .
H19 H 0.525748 0.075678 0.281449 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6036(2) 0.1728(3) 0.2260(2) 0.0387(7) Uani 1 1 d . . . . .
H20 H 0.619737 0.107125 0.199193 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6438(2) 0.2746(3) 0.2061(2) 0.0377(7) Uani 1 1 d . . . . .
C22 C 0.6673(3) 0.2974(3) 0.1284(2) 0.0412(7) Uani 1 1 d . . . . .
C23 C 0.6609(3) 0.2136(3) 0.0615(2) 0.0499(9) Uani 1 1 d . . . . .
H23A H 0.666275 0.253686 0.012288 0.075 Uiso 1 1 calc R U . . .
H23B H 0.600914 0.174255 0.054018 0.075 Uiso 1 1 calc R U . . .
H23C H 0.711230 0.157896 0.074492 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6877(3) 0.4104(3) 0.1265(2) 0.0418(7) Uani 1 1 d . . . . .
C25 C 0.7131(3) 0.4751(3) 0.0581(2) 0.0515(9) Uani 1 1 d . . . . .
H25A H 0.696705 0.556242 0.062339 0.062 Uiso 1 1 calc R U . . .
H25B H 0.676985 0.445272 0.007234 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8163(3) 0.4651(4) 0.0573(3) 0.0625(11) Uani 1 1 d . . . . .
H26A H 0.829882 0.503055 0.009742 0.094 Uiso 1 1 calc R U . . .
H26B H 0.833421 0.384628 0.056465 0.094 Uiso 1 1 calc R U . . .
H26C H 0.852028 0.501244 0.105290 0.094 Uiso 1 1 calc R U . . .
C101 C 0.8426(4) 0.2827(5) 0.5914(4) 0.0836(16) Uani 1 1 d . . . . .
H10A H 0.823273 0.316121 0.638905 0.100 Uiso 1 1 calc R U . . .
H10B H 0.786143 0.260136 0.552882 0.100 Uiso 1 1 calc R U . . .
C102 C 0.8552(5) 0.1053(5) 0.6511(4) 0.0855(18) Uani 1 1 d . . . . .
H10C H 0.796263 0.083213 0.615572 0.103 Uiso 1 1 calc R U . . .
H10D H 0.839943 0.137188 0.700657 0.103 Uiso 1 1 calc R U . . .
C103 C 0.8978(5) 0.3699(6) 0.5533(4) 0.094(2) Uani 1 1 d . . . . .
H10E H 0.920251 0.334621 0.508497 0.141 Uiso 1 1 calc R U . . .
H10F H 0.950904 0.396308 0.593054 0.141 Uiso 1 1 calc R U . . .
H10G H 0.857790 0.434648 0.533796 0.141 Uiso 1 1 calc R U . . .
C104 C 0.9142(4) 0.0031(6) 0.6709(3) 0.0881(18) Uani 1 1 d . . . . .
H10H H 0.936319 -0.022655 0.623199 0.132 Uiso 1 1 calc R U . . .
H10I H 0.877755 -0.057558 0.689520 0.132 Uiso 1 1 calc R U . . .
H10J H 0.967445 0.021861 0.712982 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 1.729(2) . ?
Re1 O2 1.724(2) . ?
Re1 O3 1.730(2) . ?
Re1 N1 2.178(3) . ?
Re1 N2 2.154(3) . ?
Re1 N3 2.181(3) . ?
O101 C101 1.399(7) . ?
O101 C102 1.384(7) . ?
N1 C1 1.373(4) . ?
N1 C21 1.361(4) . ?
N2 C3 1.358(4) . ?
N2 C10 1.361(4) . ?
N3 C12 1.374(4) . ?
N3 C18 1.359(4) . ?
C1 C2 1.402(5) . ?
C1 C24 1.454(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(5) . ?
C3 C4 1.457(5) . ?
C4 C5 1.499(5) . ?
C4 C7 1.374(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.510(5) . ?
C7 C10 1.462(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.492(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(5) . ?
C12 C13 1.454(5) . ?
C13 C14 1.490(5) . ?
C13 C16 1.356(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.516(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.501(5) . ?
C16 C18 1.457(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.405(5) . ?
C21 C22 1.456(4) . ?
C22 C23 1.498(5) . ?
C22 C24 1.364(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.498(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C103 1.527(9) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C104 1.481(9) . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 O3 104.80(11) . . ?
O1 Re1 N1 88.82(10) . . ?
O1 Re1 N2 157.84(11) . . ?
O1 Re1 N3 88.94(11) . . ?
O2 Re1 O1 104.45(12) . . ?
O2 Re1 O3 104.46(12) . . ?
O2 Re1 N1 87.07(11) . . ?
O2 Re1 N2 88.72(11) . . ?
O2 Re1 N3 158.60(11) . . ?
O3 Re1 N1 158.96(11) . . ?
O3 Re1 N2 88.61(11) . . ?
O3 Re1 N3 87.69(11) . . ?
N1 Re1 N3 76.42(10) . . ?
N2 Re1 N1 73.89(10) . . ?
N2 Re1 N3 73.80(10) . . ?
C102 O101 C101 112.4(5) . . ?
C1 N1 Re1 121.7(2) . . ?
C21 N1 Re1 126.8(2) . . ?
C21 N1 C1 107.9(3) . . ?
C3 N2 Re1 125.1(2) . . ?
C3 N2 C10 108.6(3) . . ?
C10 N2 Re1 125.7(2) . . ?
C12 N3 Re1 121.7(2) . . ?
C18 N3 Re1 127.0(2) . . ?
C18 N3 C12 107.8(3) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 C24 109.1(3) . . ?
C2 C1 C24 126.9(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
N2 C3 C2 121.0(3) . . ?
N2 C3 C4 109.0(3) . . ?
C2 C3 C4 127.5(3) . . ?
C3 C4 C5 124.2(3) . . ?
C7 C4 C3 106.4(3) . . ?
C7 C4 C5 128.8(3) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.3(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 C8 127.9(3) . . ?
C4 C7 C10 106.7(3) . . ?
C10 C7 C8 124.8(3) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.6(4) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C7 108.5(3) . . ?
N2 C10 C11 120.7(3) . . ?
C11 C10 C7 128.0(3) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
N3 C12 C11 123.2(3) . . ?
N3 C12 C13 109.1(3) . . ?
C11 C12 C13 126.8(3) . . ?
C12 C13 C14 124.4(3) . . ?
C16 C13 C12 106.6(3) . . ?
C16 C13 C14 128.8(3) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.5(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 127.4(3) . . ?
C13 C16 C18 107.4(3) . . ?
C18 C16 C17 125.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C16 108.9(3) . . ?
N3 C18 C19 125.9(3) . . ?
C19 C18 C16 124.7(3) . . ?
C18 C19 H19 114.5 . . ?
C20 C19 C18 131.0(3) . . ?
C20 C19 H19 114.5 . . ?
C19 C20 H20 114.9 . . ?
C19 C20 C21 130.3(3) . . ?
C21 C20 H20 114.9 . . ?
N1 C21 C20 126.3(3) . . ?
N1 C21 C22 109.1(3) . . ?
C20 C21 C22 124.1(3) . . ?
C21 C22 C23 125.6(3) . . ?
C24 C22 C21 107.1(3) . . ?
C24 C22 C23 127.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C24 C25 126.2(3) . . ?
C22 C24 C1 106.7(3) . . ?
C22 C24 C25 127.0(3) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.4(4) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O101 C101 H10A 110.0 . . ?
O101 C101 H10B 110.0 . . ?
O101 C101 C103 108.5(5) . . ?
H10A C101 H10B 108.4 . . ?
C103 C101 H10A 110.0 . . ?
C103 C101 H10B 110.0 . . ?
O101 C102 H10C 109.3 . . ?
O101 C102 H10D 109.3 . . ?
O101 C102 C104 111.7(6) . . ?
H10C C102 H10D 107.9 . . ?
C104 C102 H10C 109.3 . . ?
C104 C102 H10D 109.3 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
H10E C103 H10F 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C1 C2 -35.3(4) . . . . ?
Re1 N1 C1 C24 155.8(2) . . . . ?
Re1 N1 C21 C20 34.3(5) . . . . ?
Re1 N1 C21 C22 -154.1(2) . . . . ?
Re1 N2 C3 C2 32.9(5) . . . . ?
Re1 N2 C3 C4 -163.5(2) . . . . ?
Re1 N2 C10 C7 164.3(2) . . . . ?
Re1 N2 C10 C11 -32.9(5) . . . . ?
Re1 N3 C12 C11 35.5(4) . . . . ?
Re1 N3 C12 C13 -155.3(2) . . . . ?
Re1 N3 C18 C16 153.3(2) . . . . ?
Re1 N3 C18 C19 -34.7(5) . . . . ?
N1 C1 C2 C3 -12.3(6) . . . . ?
N1 C1 C24 C22 2.1(4) . . . . ?
N1 C1 C24 C25 -179.3(4) . . . . ?
N1 C21 C22 C23 -178.0(4) . . . . ?
N1 C21 C22 C24 -3.2(4) . . . . ?
N2 C3 C4 C5 -178.5(3) . . . . ?
N2 C3 C4 C7 -6.1(4) . . . . ?
N2 C10 C11 C12 -14.0(5) . . . . ?
N3 C12 C13 C14 -178.3(3) . . . . ?
N3 C12 C13 C16 -2.3(4) . . . . ?
N3 C18 C19 C20 -19.9(6) . . . . ?
C1 N1 C21 C20 -167.1(3) . . . . ?
C1 N1 C21 C22 4.5(4) . . . . ?
C1 C2 C3 N2 14.4(6) . . . . ?
C1 C2 C3 C4 -145.9(4) . . . . ?
C1 C24 C25 C26 97.1(5) . . . . ?
C2 C1 C24 C22 -166.2(4) . . . . ?
C2 C1 C24 C25 12.4(6) . . . . ?
C2 C3 C4 C5 -16.3(6) . . . . ?
C2 C3 C4 C7 156.1(4) . . . . ?
C3 N2 C10 C7 -7.8(4) . . . . ?
C3 N2 C10 C11 155.0(3) . . . . ?
C3 C4 C5 C6 83.2(5) . . . . ?
C3 C4 C7 C8 -170.6(4) . . . . ?
C3 C4 C7 C10 1.3(4) . . . . ?
C4 C7 C8 C9 -122.4(4) . . . . ?
C4 C7 C10 N2 3.9(4) . . . . ?
C4 C7 C10 C11 -157.3(4) . . . . ?
C5 C4 C7 C8 1.3(7) . . . . ?
C5 C4 C7 C10 173.2(4) . . . . ?
C7 C4 C5 C6 -87.4(5) . . . . ?
C7 C10 C11 C12 145.2(4) . . . . ?
C8 C7 C10 N2 176.1(4) . . . . ?
C8 C7 C10 C11 14.9(6) . . . . ?
C10 N2 C3 C2 -154.9(3) . . . . ?
C10 N2 C3 C4 8.7(4) . . . . ?
C10 C7 C8 C9 67.1(5) . . . . ?
C10 C11 C12 N3 11.6(6) . . . . ?
C10 C11 C12 C13 -155.7(4) . . . . ?
C11 C12 C13 C14 -9.5(6) . . . . ?
C11 C12 C13 C16 166.4(4) . . . . ?
C12 N3 C18 C16 -5.4(4) . . . . ?
C12 N3 C18 C19 166.6(3) . . . . ?
C12 C13 C14 C15 81.4(5) . . . . ?
C12 C13 C16 C17 -175.8(4) . . . . ?
C12 C13 C16 C18 -1.0(4) . . . . ?
C13 C16 C18 N3 4.0(4) . . . . ?
C13 C16 C18 C19 -168.1(3) . . . . ?
C14 C13 C16 C17 -0.1(7) . . . . ?
C14 C13 C16 C18 174.8(4) . . . . ?
C16 C13 C14 C15 -93.7(5) . . . . ?
C16 C18 C19 C20 150.8(4) . . . . ?
C17 C16 C18 N3 179.0(4) . . . . ?
C17 C16 C18 C19 6.9(6) . . . . ?
C18 N3 C12 C11 -164.4(3) . . . . ?
C18 N3 C12 C13 4.8(4) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C19 C20 C21 N1 20.8(6) . . . . ?
C19 C20 C21 C22 -149.7(4) . . . . ?
C20 C21 C22 C23 -6.1(6) . . . . ?
C20 C21 C22 C24 168.7(3) . . . . ?
C21 N1 C1 C2 164.8(3) . . . . ?
C21 N1 C1 C24 -4.1(4) . . . . ?
C21 C22 C24 C1 0.6(4) . . . . ?
C21 C22 C24 C25 -178.0(4) . . . . ?
C22 C24 C25 C26 -84.6(5) . . . . ?
C23 C22 C24 C1 175.3(4) . . . . ?
C23 C22 C24 C25 -3.3(7) . . . . ?
C24 C1 C2 C3 154.6(4) . . . . ?
C101 O101 C102 C104 177.4(5) . . . . ?
C102 O101 C101 C103 178.2(5) . . . . ?

_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.703
