# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mlb_ecca_pyrpnptbu_auto
_database_code_depnum_ccdc_archive 'CCDC 2307669'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_publcif_funding_html            
;
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H43 N P2'
_chemical_formula_sum            'C23 H43 N P2'
_chemical_formula_weight         395.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H43 N1 P2'
_chemical_oxdiff_usercomment     'HyPix, Cu, 160 K'
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'
P P 0.2955 0.4335 '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                   15.9398(4)
_cell_length_b                   6.2656(2)
_cell_length_c                   25.0585(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.419(3)
_cell_angle_gamma                90
_cell_volume                     2486.96(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7117
_cell_measurement_temperature    160.0(2)
_cell_measurement_theta_max      79.6590
_cell_measurement_theta_min      3.5450
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0263
-8 -3 -1 0.0464
-1 0 16 0.0406
8 3 1 0.0347
-9 1 10 0.0464
2 4 4 0.0355
9 0 -9 0.0236
-2 -4 -4 0.0342
-10 0 0 0.0394
-2 4 -4 0.0485
0 -4 2 0.0474
-8 0 -8 0.0408
9 1 4 0.0500
-5 2 -11 0.0486
1 -2 -14 0.0336

_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.071
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0015 0.0003 -1.0010 -0.0607 -0.0084 -0.0083
-7.5228 -2.7334 -0.9596 -0.2670 -0.0469 0.9626
-1.3735 -0.2333 16.2445 0.9475 0.1776 0.2657
7.5404 2.7363 0.7509 0.2548 0.0446 -0.9660
-8.7364 0.5871 9.8417 0.3443 0.7282 0.5926
2.0980 3.8287 3.9834 0.2912 0.6075 -0.7390
9.0770 -0.0455 -9.3229 -0.3046 -0.6453 -0.7005
-1.7633 -3.8330 -4.3314 -0.3027 -0.6318 0.7136
-10.3037 0.0496 0.4950 -0.2668 0.6478 0.7136
-1.8818 3.8276 -4.3141 -0.3273 0.7829 -0.5291
0.0299 -4.0379 1.9946 0.1337 -0.7269 0.6736
-8.2392 0.0797 -8.3255 -0.7430 0.4524 0.4932
9.4033 0.7243 4.4328 0.5378 -0.4089 -0.7372
-4.6526 2.2106 -10.6617 -0.7878 0.6034 -0.1236
1.2888 -1.9875 -14.1724 -0.8177 -0.5631 0.1197

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.330
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(2)
_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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -36.00   0.50    1.41    --  -50.63 -65.00  22.00  164
  2  ω    -58.00  21.00   0.50    1.41    --  -50.63  65.00 158.00  158
  3  ω    -10.00  17.00   0.50    1.41    --   50.63 -65.00  22.00   54
  4  ω     55.00  80.00   0.50    1.41    --   50.63  65.00 158.00   50
  5  ω   -158.00-128.00   0.50    5.62    --  -90.00 -65.00  22.00   60
  6  ω    -52.00 -20.00   0.50    5.62    --  -90.00  65.00 158.00   64
  7  ω     42.00  76.00   0.50    5.62    --  111.50 -65.00  22.00   68
  8  ω     98.00 178.00   0.50    5.62    --  111.50  65.00 158.00  160
  9  ω    -25.00  21.00   0.50    1.41    --  -50.63  19.00 -60.00   92
 10  ω    -21.00  26.00   0.50    1.41    --   50.63 -19.00  30.00   94
 11  ω    -51.00 -26.00   0.50    5.62    --  -90.00  45.00 -60.00   50
 12  ω   -161.00-136.00   0.50    5.62    --  -90.00 -95.00 150.00   50
 13  ω     41.00  68.00   0.50    5.62    --  111.50 -61.00 150.00   54
 14  ω    135.00 171.00   0.50    5.62    --  111.50  61.00  30.00   72
 15  ω    127.00 154.00   0.50    5.62    --  111.50  77.00-150.00   54
 16  ω    150.00 177.00   0.50    5.62    --  111.50  61.00-120.00   54
 17  ω     41.00  70.00   0.50    5.62    --  111.50 -61.00 -60.00   58
 18  ω    122.00 177.00   0.50    5.62    --  111.50  45.00  90.00  110
 19  ω     43.00  90.00   0.50    5.62    --  111.50 -95.00 150.00   94
 20  ω     42.00  97.00   0.50    5.62    --  111.50 -95.00  90.00  110
 21  ω     41.00  68.00   0.50    5.62    --  111.50 -61.00-150.00   54
 22  ω     43.00 100.00   0.50    5.62    --  111.50-125.00-120.00  114
 23  ω    123.00 163.00   0.50    5.62    --  111.50  45.00  60.00   80
 24  ω    129.00 178.00   0.50    5.62    --  111.50  61.00-180.00   98
 25  ω     50.00  77.00   0.50    5.62    --  111.50 -77.00-180.00   54
 26  ω     80.00 105.00   0.50    5.62    --  111.50 -77.00-180.00   50
 27  ω    104.00 178.00   0.50    5.62    --  111.50  30.00 -90.00  148
 28  ω     42.00  69.00   0.50    5.62    --  111.50 -61.00  90.00   54
 29  ω     42.00  71.00   0.50    5.62    --  111.50 -61.00 -90.00   58
 30  ω     64.00  89.00   0.50    5.62    --  111.50 -77.00  30.00   50
 31  ω    132.00 161.00   0.50    5.62    --  111.50  77.00   0.00   58
;
_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      0.0287963000
_diffrn_orient_matrix_UB_12      -0.0029028000
_diffrn_orient_matrix_UB_13      0.0607228000
_diffrn_orient_matrix_UB_21      -0.0615819000
_diffrn_orient_matrix_UB_22      0.1837035000
_diffrn_orient_matrix_UB_23      0.0083670000
_diffrn_orient_matrix_UB_31      -0.0696514000
_diffrn_orient_matrix_UB_32      -0.1633106000
_diffrn_orient_matrix_UB_33      0.0081247000
_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                2452
_reflns_number_total             2652
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.079
_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)+(0.1017P)²+1.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1508
_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:
 C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1 P 0.31515(2) 0.59277(6) 0.63276(2) 0.03573(19) Uani 1 1 d . . . . .
N1 N 0.500000 0.5232(3) 0.750000 0.0360(4) Uani 1 2 d S T P . .
C1 C 0.500000 0.9666(4) 0.750000 0.0413(5) Uani 1 2 d S T P . .
H1 H 0.499999 1.118251 0.750002 0.050 Uiso 1 2 calc R U P . .
C2 C 0.43142(11) 0.8549(3) 0.72546(7) 0.0398(4) Uani 1 1 d . . . . .
H2 H 0.383472 0.928385 0.708588 0.048 Uiso 1 1 calc R U . . .
C3 C 0.43393(10) 0.6332(3) 0.72594(6) 0.0359(3) Uani 1 1 d . . . . .
C4 C 0.36127(10) 0.5002(3) 0.70031(6) 0.0381(4) Uani 1 1 d . . . . .
H4A H 0.316182 0.499248 0.724463 0.046 Uiso 1 1 calc R U . . .
H4B H 0.380994 0.351397 0.697181 0.046 Uiso 1 1 calc R U . . .
C5 C 0.38317(12) 0.4521(3) 0.58657(7) 0.0445(4) Uani 1 1 d . . . . .
C6 C 0.37800(15) 0.2097(3) 0.58387(9) 0.0598(5) Uani 1 1 d . . . . .
H6A H 0.390489 0.150267 0.620064 0.090 Uiso 1 1 calc R U . . .
H6B H 0.419144 0.155796 0.560877 0.090 Uiso 1 1 calc R U . . .
H6C H 0.321045 0.166852 0.568925 0.090 Uiso 1 1 calc R U . . .
C7 C 0.36180(15) 0.5476(4) 0.53027(8) 0.0616(5) Uani 1 1 d . . . . .
H7A H 0.303966 0.508401 0.516320 0.092 Uiso 1 1 calc R U . . .
H7B H 0.401164 0.492010 0.506294 0.092 Uiso 1 1 calc R U . . .
H7C H 0.366630 0.703417 0.532261 0.092 Uiso 1 1 calc R U . . .
C8 C 0.47432(12) 0.5188(4) 0.60613(9) 0.0563(5) Uani 1 1 d . . . . .
H8A H 0.477055 0.674249 0.610337 0.084 Uiso 1 1 calc R U . . .
H8B H 0.511829 0.474110 0.579777 0.084 Uiso 1 1 calc R U . . .
H8C H 0.492131 0.450584 0.640737 0.084 Uiso 1 1 calc R U . . .
C9 C 0.20769(11) 0.4634(3) 0.62995(8) 0.0450(4) Uani 1 1 d . . . . .
C10 C 0.15696(14) 0.6141(4) 0.66210(11) 0.0612(6) Uani 1 1 d . . . . .
H10A H 0.182969 0.620004 0.699402 0.092 Uiso 1 1 calc R U . . .
H10B H 0.098898 0.561594 0.661156 0.092 Uiso 1 1 calc R U . . .
H10C H 0.156499 0.757321 0.646336 0.092 Uiso 1 1 calc R U . . .
C11 C 0.20416(12) 0.2383(3) 0.65336(9) 0.0525(5) Uani 1 1 d . . . . .
H11A H 0.235498 0.139791 0.632553 0.079 Uiso 1 1 calc R U . . .
H11B H 0.145220 0.191796 0.651686 0.079 Uiso 1 1 calc R U . . .
H11C H 0.229510 0.239119 0.690842 0.079 Uiso 1 1 calc R U . . .
C12 C 0.16605(14) 0.4608(5) 0.57174(10) 0.0675(6) Uani 1 1 d . . . . .
H12A H 0.171271 0.602147 0.555679 0.101 Uiso 1 1 calc R U . . .
H12B H 0.106194 0.424114 0.571171 0.101 Uiso 1 1 calc R U . . .
H12C H 0.194082 0.354541 0.551161 0.101 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
P1 C4 1.8611(16) . ?
P1 C5 1.8900(19) . ?
P1 C9 1.8891(18) . ?
N1 C3 1.3438(18) . ?
N1 C3 1.3438(18) 2_656 ?
C1 H1 0.9500 . ?
C1 C2 1.383(2) 2_656 ?
C1 C2 1.383(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 C4 1.510(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(3) . ?
C5 C7 1.535(3) . ?
C5 C8 1.538(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(3) . ?
C9 C11 1.531(3) . ?
C9 C12 1.534(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C4 P1 C5 102.50(8) . . ?
C4 P1 C9 99.47(8) . . ?
C9 P1 C5 110.92(9) . . ?
C3 N1 C3 118.30(19) . 2_656 ?
C2 C1 H1 120.4 . . ?
C2 C1 H1 120.4 2_656 . ?
C2 C1 C2 119.2(2) 2_656 . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.79(16) . . ?
C3 C2 H2 120.6 . . ?
N1 C3 C2 122.47(15) . . ?
N1 C3 C4 115.67(14) . . ?
C2 C3 C4 121.85(14) . . ?
P1 C4 H4A 108.5 . . ?
P1 C4 H4B 108.5 . . ?
C3 C4 P1 114.89(11) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 P1 117.42(14) . . ?
C6 C5 C7 110.04(18) . . ?
C6 C5 C8 109.25(18) . . ?
C7 C5 P1 107.31(14) . . ?
C7 C5 C8 106.95(17) . . ?
C8 C5 P1 105.33(13) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 104.24(13) . . ?
C10 C9 C11 108.82(17) . . ?
C10 C9 C12 108.03(19) . . ?
C11 C9 P1 116.93(13) . . ?
C11 C9 C12 108.92(18) . . ?
C12 C9 P1 109.53(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N1 C3 C4 P1 -136.77(11) . . . . ?
C1 C2 C3 N1 1.0(2) . . . . ?
C1 C2 C3 C4 179.59(13) . . . . ?
C2 C1 C2 C3 -0.45(11) 2_656 . . . ?
C2 C3 C4 P1 44.5(2) . . . . ?
C3 N1 C3 C2 -0.48(12) 2_656 . . . ?
C3 N1 C3 C4 -179.20(15) 2_656 . . . ?
C4 P1 C5 C6 65.74(17) . . . . ?
C4 P1 C5 C7 -169.80(14) . . . . ?
C4 P1 C5 C8 -56.09(15) . . . . ?
C4 P1 C9 C10 81.04(14) . . . . ?
C4 P1 C9 C11 -39.11(17) . . . . ?
C4 P1 C9 C12 -163.57(17) . . . . ?
C5 P1 C4 C3 87.49(13) . . . . ?
C5 P1 C9 C10 -171.59(14) . . . . ?
C5 P1 C9 C11 68.27(17) . . . . ?
C5 P1 C9 C12 -56.20(18) . . . . ?
C9 P1 C4 C3 -158.44(13) . . . . ?
C9 P1 C5 C6 -39.64(18) . . . . ?
C9 P1 C5 C7 84.83(15) . . . . ?
C9 P1 C5 C8 -161.47(13) . . . . ?

_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 3.509
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_mlb-fs1_009_auto
_database_code_depnum_ccdc_archive 'CCDC 2307670'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C26 H43 N O3 P2 Re), 2.053(B0.95 F3.8), 0.05(Br)'
_chemical_formula_sum            'C52 H86 B1.95 Br0.05 F7.80 N2 O6 P4 Re2'
_chemical_formula_weight         1504.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H86 N2 B2 F8 P4 O6 Re2'
_chemical_oxdiff_usercomment     Pilatus
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   8.87921(7)
_cell_length_b                   12.57039(13)
_cell_length_c                   27.5441(2)
_cell_angle_alpha                85.4844(7)
_cell_angle_beta                 89.7211(6)
_cell_angle_gamma                89.6147(8)
_cell_volume                     3064.69(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    70456
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      79.1670
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    9.226
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1503
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -17 0.0069
0 -4 15 0.0272
-1 -8 -5 0.0506
-3 -6 -11 0.0367
3 5 11 0.0274
-4 4 9 0.0243
0 4 -15 0.0078
2 -6 -12 0.0450
4 -4 -9 0.0443
4 -2 13 0.0344
3 2 15 0.0304
-2 3 -15 0.0081
-2 -6 11 0.0355
2 6 -10 0.0184
5 2 -5 0.0447
2 -2 -16 0.0290

_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7237 0.9227 -17.4125 -0.8043 0.1934 0.5618
0.3440 -3.8165 15.0618 0.9491 -0.2276 -0.2179
-0.9864 -7.8289 -5.4852 0.4280 -0.1013 0.8981
-2.6556 -5.5984 -11.1076 0.0653 0.2685 0.9611
2.9860 5.4061 10.6950 -0.0798 -0.3293 -0.9409
-4.2524 4.0950 8.6149 0.2003 0.8326 -0.5163
-0.3579 3.7014 -15.2095 -0.9457 0.2261 0.2335
1.5649 -5.9466 -12.1792 -0.1078 -0.4432 0.8899
4.2262 -4.1263 -8.6766 -0.1995 -0.8292 0.5221
3.5669 -2.0051 12.9752 0.5946 -0.6943 -0.4054
3.0251 1.6473 15.0744 0.4116 -0.4794 -0.7751
-2.1143 2.9342 -14.7954 -0.8017 0.4900 0.3424
-1.7995 -5.5148 10.9735 0.9866 0.0780 0.1432
1.8592 5.8950 -9.9180 -0.9736 -0.0769 -0.2152
5.2484 2.4826 -4.6357 -0.5934 -0.7738 -0.2214
2.3387 -2.0200 -15.9854 -0.6176 -0.4237 0.6627

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            81167
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.662
_diffrn_reflns_theta_min         3.219
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -30.00   0.50    2.00    --  -50.12 -69.00 -69.00  114
  2  ω    -21.00  14.00   0.50    2.00    --   50.12 -69.00 -69.00   70
  3  ω     19.00  58.00   0.50    2.00    --   50.12 -69.00 -69.00   78
  4  ω     30.00  67.00   0.50    2.00    --   50.12  69.00  63.00   74
  5  ω    -94.00 -68.00   0.50    5.00    --  -88.50 -69.00 -69.00   52
  6  ω     90.00 126.00   0.50    5.00    --  110.00  69.00  63.00   72
  7  ω    101.00 127.00   0.50    5.00    --  110.00 -69.00 -69.00   52
  8  ω     39.00  67.00   0.50    5.00    --  110.00 -69.00 -69.00   56
  9  ω      3.00  43.00   0.50    2.00    --    8.00-101.00-111.02   80
 10  ω     -6.00  19.00   0.50    2.00    --   20.00  84.00 -60.43   50
 11  ω      1.00  26.00   0.50    2.00    --   24.00  75.00 -96.51   50
 12  ω      8.00  33.00   0.50    2.00    --   28.00  69.00   9.72   50
 13  ω    -38.00 -13.00   0.50    2.00    --  -32.00 -65.00 -50.91   50
 14  ω    -45.00 -18.00   0.50    2.00    --  -36.00 -62.00 158.08   54
 15  ω    -44.00 -18.00   0.50    2.00    --  -36.00 -63.00-169.52   52
 16  ω     18.00  43.00   0.50    2.00    --   36.00  63.00-122.21   50
 17  ω    -50.00 -25.00   0.50    2.00    --  -40.00 -60.00  88.66   50
 18  ω     23.00  48.00   0.50    2.00    --   40.00  60.00 152.35   50
 19  ω     23.00  48.00   0.50    2.00    --   40.00  59.00  55.17   50
 20  ω    -61.00 -35.00   0.50    2.00    --  -48.00 -56.00-150.63   52
 21  ω    -62.00 -32.00   0.50    2.00    --  -48.00 -56.00 133.80   60
 22  ω   -120.00 -74.00   0.50    2.00    --  -48.00 -56.00 133.80   92
 23  ω   -102.00 -38.00   0.50    2.00    --  -50.12 -19.00-120.00  128
 24  ω    -50.00  13.00   0.50    2.00    --  -50.12  69.00  63.00  126
 25  ω     34.00  97.00   0.50    2.00    --   50.12-125.00 -90.00  126
 26  ω    -80.00 -36.00   0.50    2.00    --  -52.00 -56.00   7.52   88
 27  ω   -114.00 -85.00   0.50    2.00    --  -52.00 -56.00   7.52   58
 28  ω    -72.00 -36.00   0.50    2.00    --  -52.00 -56.00-176.91   72
 29  ω    -86.00 -44.00   0.50    2.00    --  -60.00 -55.00  94.05   84
 30  ω    -83.00 -45.00   0.50    2.00    --  -60.00 -55.00  69.47   76
 31  ω   -133.00 -97.00   0.50    2.00    --  -60.00 -55.00  69.47   72
 32  ω    -73.00 -48.00   0.50    2.00    --  -64.00 -54.00-123.49   50
 33  ω    -83.00 -48.00   0.50    2.00    --  -64.00 -54.00 -41.02   70
 34  ω    -76.00 -48.00   0.50    2.00    --  -64.00 -54.00 125.98   56
 35  ω   -133.00-106.00   0.50    2.00    --  -64.00 -54.00-123.49   54
 36  ω    -80.00 -54.00   0.50    2.00    --  -68.00 -54.00 156.70   52
 37  ω    -81.00 -56.00   0.50    2.00    --  -72.00 -55.00 173.45   50
 38  ω   -142.00-116.00   0.50    2.00    --  -72.00 -55.00 173.45   52
 39  ω    -87.00 -58.00   0.50    2.00    --  -72.00 -55.00  63.60   58
 40  ω    -86.00 -61.00   0.50    2.00    --  -76.00 -52.00 -20.40   50
 41  ω    -87.00 -61.00   0.50    2.00    --  -76.00 -56.00  17.40   52
 42  ω   -142.00-117.00   0.50    2.00    --  -76.00 -55.00  83.88   50
 43  ω    -85.00 -60.00   0.50    2.00    --  -76.00 -55.00  83.88   50
 44  ω    -85.00 -60.00   0.50    2.00    --  -76.00 -56.00-134.73   50
 45  ω    -97.00 -67.00   0.50    2.00    --  -80.00 -56.00  43.98   60
 46  ω    -95.00 -64.00   0.50    2.00    --  -80.00 -55.00-146.33   62
 47  ω    -90.00 -64.00   0.50    2.00    --  -80.00 -56.00 109.39   52
 48  ω    -91.00 -65.00   0.50    2.00    --  -80.00 -56.00 137.40   52
 49  ω    -92.00 -64.00   0.50    2.00    --  -80.00 -54.00 -67.03   56
 50  ω   -153.00-126.00   0.50    2.00    --  -80.00 -55.00-146.33   54
 51  ω    -95.00 -64.00   0.50    2.00    --  -80.00 -56.00   6.28   62
 52  ω    -89.00 -64.00   0.50    2.00    --  -80.00 -56.00 -84.25   50
 53  ω    -99.00 -64.00   0.50    2.00    --  -80.00 -56.00 -48.08   70
 54  ω    -90.00 -64.00   0.50    2.00    --  -80.00 -56.00-162.54   52
 55  ω    -91.00 -65.00   0.50    2.00    --  -80.00 -56.00  52.75   52
 56  ω    -93.00 -68.00   0.50    5.00    --  -84.00 -55.00 148.31   50
 57  ω    -98.00 -73.00   0.50    5.00    --  -88.50 -55.00-154.89   50
 58  ω   -162.00 -73.00   0.50    5.00    --  -88.50 -55.00 -12.75  178
 59  ω   -119.00 -73.00   0.50    5.00    --  -88.50 -55.00  36.36   92
 60  ω   -110.00 -74.00   0.50    5.00    --  -88.50 -55.00-120.40   72
 61  ω   -160.00-116.00   0.50    5.00    --  -88.50 -55.00-120.40   88
 62  ω   -104.00 -73.00   0.50    5.00    --  -88.50 -55.00 103.55   62
 63  ω   -161.00-135.00   0.50    5.00    --  -88.50 -55.00 103.55   52
 64  ω    -99.00 -73.00   0.50    5.00    --  -88.50 -55.00 130.78   52
 65  ω   -100.00 -74.00   0.50    5.00    --  -88.50 -54.00  81.58   52
 66  ω    -98.00 -73.00   0.50    5.00    --  -88.50 -55.00   7.86   50
 67  ω   -100.00 -74.00   0.50    5.00    --  -88.50 -55.00 176.25   52
 68  ω   -104.00 -78.00   0.50    5.00    --  -88.50 -56.00 171.64   52
 69  ω    -98.00 -73.00   0.50    5.00    --  -88.50 -54.00-108.88   50
 70  ω   -105.00 -73.00   0.50    5.00    --  -88.50 -53.00 -33.54   64
 71  ω   -100.00 -73.00   0.50    5.00    --  -88.50 -55.00-172.52   54
 72  ω    -99.00 -73.00   0.50    5.00    --  -88.50 -54.00 106.56   52
 73  ω    -87.00 -61.00   0.50    5.00    --  -88.50  69.00  63.00   52
 74  ω     40.00  72.00   0.50    5.00    --  110.00 -61.00  30.00   64
 75  ω     98.00 154.00   0.50    5.00    --  110.00  45.00-180.00  112
 76  ω     93.00 126.00   0.50    5.00    --  110.00  61.00 120.00   66
 77  ω     54.00 123.00   0.50    5.00    --  110.00 -45.00-150.00  138
 78  ω    100.00 167.00   0.50    5.00    --  110.00  45.00-150.00  134
 79  ω    136.00 177.00   0.50    5.00    --  110.00  45.00  30.00   82
 80  ω    100.00 131.00   0.50    5.00    --  110.00  45.00  30.00   62
 81  ω    136.00 175.00   0.50    5.00    --  110.00  45.00 -60.00   78
 82  ω     34.00  64.00   0.50    5.00    --  110.00 -94.00 -60.00   60
 83  ω     96.00 122.00   0.50    5.00    --  110.00  45.00 -60.00   52
 84  ω     37.00 108.00   0.50    5.00    --  110.00-111.00-150.00  142
 85  ω    143.00 169.00   0.50    5.00    --  110.00  61.00  60.00   52
 86  ω     93.00 119.00   0.50    5.00    --  110.00  61.00  60.00   52
 87  ω     43.00 107.00   0.50    5.00    --  110.00 -94.00 -90.00  128
 88  ω     72.00 107.00   0.50    5.00    --  110.00 -94.00  90.00   70
 89  ω     37.00  65.00   0.50    5.00    --  110.00 -94.00  90.00   56
 90  ω    143.00 178.00   0.50    5.00    --  110.00  61.00-120.00   70
 91  ω     93.00 170.00   0.50    5.00    --  110.00  61.00  90.00  154
 92  ω     94.00 135.00   0.50    5.00    --  110.00  61.00-120.00   82
 93  ω    105.00 175.00   0.50    5.00    --  110.00  77.00 -90.00  140
 94  ω     93.00 146.00   0.50    5.00    --  110.00  61.00 -30.00  106
 95  ω     93.00 142.00   0.50    5.00    --  110.00  61.00-150.00   98
 96  ω     78.00 107.00   0.50    5.00    --  110.00 -94.00 120.00   58
 97  ω     93.00 137.00   0.50    5.00    --  110.00  61.00  30.00   88
 98  ω     44.00 108.00   0.50    5.00    --  110.00-111.00 -90.00  128
 99  ω     46.00  71.00   0.50    5.00    --  110.00 -94.00 120.00   50
100  ω    109.00 134.00   0.50    5.00    --  110.00 -77.00 120.00   50
101  ω     42.00  91.00   0.50    5.00    --  110.00 -77.00 120.00   98
102  ω     93.00 142.00   0.50    5.00    --  110.00  61.00 -90.00   98
103  ω     74.00 122.00   0.50    5.00    --  110.00 -30.00 120.00   96
104  ω    101.00 148.00   0.50    5.00    --  110.00  45.00 120.00   94
105  ω    149.00 177.00   0.50    5.00    --  110.00  55.00 -11.32   56
106  ω     73.00 108.00   0.50    5.00    --  110.00-111.00  90.00   70
107  ω     31.00  59.00   0.50    5.00    --  110.00 -30.00 120.00   56
108  ω     35.00 105.00   0.50    5.00    --  110.00 -45.00 -60.00  140
109  ω    101.00 127.00   0.50    5.00    --  110.00 -61.00 120.00   52
110  ω     94.00 145.00   0.50    5.00    --  110.00  55.00 -11.32  102
111  ω     39.00  86.00   0.50    5.00    --  110.00 -61.00 120.00   94
112  ω     93.00 177.00   0.50    5.00    --  110.00  59.00  46.01  168
113  ω     39.00 108.00   0.50    5.00    --  110.00-111.00  30.00  138
114  ω     38.00  69.00   0.50    5.00    --  110.00 -77.00  90.00   62
115  ω     84.00 109.00   0.50    5.00    --  110.00 -77.00  90.00   50
116  ω     37.00  63.00   0.50    5.00    --  110.00-111.00  90.00   52
117  ω    137.00 173.00   0.50    5.00    --  110.00  77.00-180.00   72
118  ω    101.00 129.00   0.50    5.00    --  110.00  77.00-180.00   56
119  ω    145.00 174.00   0.50    5.00    --  110.00  45.00 -90.00   58
120  ω     98.00 156.00   0.50    5.00    --  110.00  45.00 150.00  116
121  ω     93.00 168.00   0.50    5.00    --  110.00  61.00   0.00  150
122  ω     96.00 127.00   0.50    5.00    --  110.00  45.00 -90.00   62
123  ω     71.00 107.00   0.50    5.00    --  110.00 -94.00 -60.00   72
124  ω    101.00 172.00   0.50    5.00    --  110.00  77.00-150.00  142
125  ω    101.00 173.00   0.50    5.00    --  110.00  77.00  60.00  144
126  ω    137.00 163.00   0.50    5.00    --  110.00  45.00 -30.00   52
127  ω     93.00 178.00   0.50    5.00    --  110.00  61.00 150.00  170
128  ω     80.00 106.00   0.50    5.00    --  110.00 -94.00 -30.00   52
129  ω     39.00  65.00   0.50    5.00    --  110.00 -94.00 -30.00   52
130  ω    142.00 167.00   0.50    5.00    --  110.00  61.00-180.00   50
131  ω     41.00  74.00   0.50    5.00    --  110.00 -94.00-150.00   66
132  ω     77.00 102.00   0.50    5.00    --  110.00 -94.00-150.00   50
133  ω     83.00 108.00   0.50    5.00    --  110.00-111.00  60.00   50
134  ω     37.00  62.00   0.50    5.00    --  110.00-111.00  60.00   50
135  ω     99.00 147.00   0.50    5.00    --  110.00  61.00 -60.00   96
136  ω     83.00 108.00   0.50    5.00    --  110.00 -61.00  30.00   50
137  ω    132.00 171.00   0.50    5.00    --  110.00  61.00 120.00   78
138  ω     93.00 130.00   0.50    5.00    --  110.00  61.00-180.00   74
139  ω     96.00 122.00   0.50    5.00    --  110.00  45.00 -30.00   52
140  ω    100.00 126.00   0.50    5.00    --  110.00  45.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0366104000
_diffrn_orient_matrix_UB_12      -0.0805003000
_diffrn_orient_matrix_UB_13      0.0434494000
_diffrn_orient_matrix_UB_21      -0.1662866000
_diffrn_orient_matrix_UB_22      0.0355134000
_diffrn_orient_matrix_UB_23      -0.0023131000
_diffrn_orient_matrix_UB_31      -0.0329337000
_diffrn_orient_matrix_UB_32      -0.0857341000
_diffrn_orient_matrix_UB_33      -0.0354391000
_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                11547
_reflns_number_total             12861
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         12861
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.088
_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)+(0.0523P)²+7.8951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F2 \\sim F3 \\sim F5 \\sim F6 \\sim F7 \\sim Br1: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: F1(0.95) B1(0.95) F2(0.48) F3(0.48) F4(0.48) F5(0.47) F6(0.47)
 F7(0.47) Br1(0.05)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C27(H27A,H27B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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 0.21848(2) 0.58214(2) 0.39864(2) 0.03136(7) Uani 1 1 d . . . . .
P1 P 0.27769(14) 0.75733(10) 0.42610(4) 0.0381(2) Uani 1 1 d . . . . .
P2 P 0.17971(13) 0.44461(10) 0.34187(4) 0.0364(2) Uani 1 1 d . . . . .
O1 O -0.1219(4) 0.6445(3) 0.39058(15) 0.0537(9) Uani 1 1 d . . . . .
O2 O 0.1599(5) 0.4535(3) 0.49600(14) 0.0581(10) Uani 1 1 d . . . . .
O3 O 0.5594(4) 0.5224(4) 0.40742(17) 0.0636(11) Uani 1 1 d . . . . .
N1 N 0.2643(4) 0.6727(3) 0.32856(13) 0.0349(8) Uani 1 1 d . . . . .
C1 C 0.3994(6) 0.8015(4) 0.37432(19) 0.0461(11) Uani 1 1 d . . . . .
H1A H 0.405777 0.880363 0.371897 0.055 Uiso 1 1 calc R U . . .
H1B H 0.502196 0.772414 0.380096 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3412(5) 0.7658(4) 0.32715(17) 0.0390(10) Uani 1 1 d . . . . .
C3 C 0.3685(6) 0.8261(5) 0.2837(2) 0.0501(13) Uani 1 1 d . . . . .
H3 H 0.423859 0.890571 0.283223 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3134(7) 0.7905(5) 0.2412(2) 0.0530(14) Uani 1 1 d . . . . .
H4 H 0.330929 0.830866 0.211093 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2339(6) 0.6975(5) 0.24197(18) 0.0476(12) Uani 1 1 d . . . . .
H5 H 0.195234 0.673204 0.212718 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2104(5) 0.6386(4) 0.28676(16) 0.0382(10) Uani 1 1 d . . . . .
C7 C 0.1257(6) 0.5358(4) 0.28925(17) 0.0422(11) Uani 1 1 d . . . . .
H7A H 0.144452 0.500164 0.258985 0.051 Uiso 1 1 calc R U . . .
H7B H 0.016492 0.551348 0.291147 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0148(6) 0.3481(4) 0.3496(2) 0.0485(12) Uani 1 1 d . . . . .
C9 C -0.0459(8) 0.3180(6) 0.3004(2) 0.0654(17) Uani 1 1 d . . . . .
H9A H -0.087585 0.381708 0.282382 0.098 Uiso 1 1 calc R U . . .
H9B H -0.124972 0.264417 0.306013 0.098 Uiso 1 1 calc R U . . .
H9C H 0.036241 0.288767 0.281542 0.098 Uiso 1 1 calc R U . . .
C10 C -0.1161(6) 0.4043(5) 0.3747(2) 0.0562(14) Uani 1 1 d . . . . .
H10A H -0.083507 0.423561 0.406806 0.084 Uiso 1 1 calc R U . . .
H10B H -0.202256 0.355995 0.378591 0.084 Uiso 1 1 calc R U . . .
H10C H -0.145573 0.468962 0.354735 0.084 Uiso 1 1 calc R U . . .
C11 C 0.0606(8) 0.2514(5) 0.3821(2) 0.0625(16) Uani 1 1 d . . . . .
H11A H 0.132105 0.208159 0.364771 0.094 Uiso 1 1 calc R U . . .
H11B H -0.028739 0.208875 0.391217 0.094 Uiso 1 1 calc R U . . .
H11C H 0.108176 0.274310 0.411559 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3507(6) 0.3708(4) 0.31963(19) 0.0468(12) Uani 1 1 d . . . . .
C13 C 0.3155(8) 0.2911(6) 0.2815(2) 0.0649(17) Uani 1 1 d . . . . .
H13A H 0.409731 0.259981 0.270260 0.097 Uiso 1 1 calc R U . . .
H13B H 0.263602 0.328487 0.253746 0.097 Uiso 1 1 calc R U . . .
H13C H 0.250935 0.234336 0.296161 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4279(7) 0.3088(5) 0.3627(2) 0.0583(15) Uani 1 1 d . . . . .
H14A H 0.528875 0.286702 0.352958 0.087 Uiso 1 1 calc R U . . .
H14B H 0.368397 0.245537 0.373032 0.087 Uiso 1 1 calc R U . . .
H14C H 0.435716 0.354495 0.389840 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4588(6) 0.4546(5) 0.2955(2) 0.0553(14) Uani 1 1 d . . . . .
H15A H 0.475790 0.510601 0.317583 0.083 Uiso 1 1 calc R U . . .
H15B H 0.414327 0.486118 0.265115 0.083 Uiso 1 1 calc R U . . .
H15C H 0.554921 0.420302 0.288290 0.083 Uiso 1 1 calc R U . . .
C16 C 0.1233(7) 0.8635(4) 0.4244(2) 0.0502(13) Uani 1 1 d . . . . .
C17 C 0.0644(7) 0.8770(5) 0.3715(2) 0.0571(14) Uani 1 1 d . . . . .
H17A H 0.140252 0.913645 0.350477 0.086 Uiso 1 1 calc R U . . .
H17B H -0.028881 0.919251 0.370499 0.086 Uiso 1 1 calc R U . . .
H17C H 0.044424 0.806614 0.360056 0.086 Uiso 1 1 calc R U . . .
C18 C -0.0070(7) 0.8264(5) 0.4592(2) 0.0617(15) Uani 1 1 d . . . . .
H18A H -0.024983 0.750145 0.456847 0.093 Uiso 1 1 calc R U . . .
H18B H -0.098667 0.866878 0.450113 0.093 Uiso 1 1 calc R U . . .
H18C H 0.020107 0.838644 0.492786 0.093 Uiso 1 1 calc R U . . .
C19 C 0.1765(8) 0.9731(5) 0.4371(3) 0.0708(18) Uani 1 1 d . . . . .
H19A H 0.204500 0.969743 0.471593 0.106 Uiso 1 1 calc R U . . .
H19B H 0.095136 1.025383 0.430992 0.106 Uiso 1 1 calc R U . . .
H19C H 0.264077 0.994427 0.416966 0.106 Uiso 1 1 calc R U . . .
C20 C 0.4000(7) 0.7697(5) 0.4815(2) 0.0533(13) Uani 1 1 d . . . . .
C21 C 0.5064(7) 0.6743(5) 0.4889(2) 0.0614(16) Uani 1 1 d . . . . .
H21A H 0.447694 0.608377 0.492288 0.092 Uiso 1 1 calc R U . . .
H21B H 0.565962 0.680389 0.518375 0.092 Uiso 1 1 calc R U . . .
H21C H 0.573927 0.672794 0.460693 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4997(8) 0.8692(5) 0.4768(3) 0.0729(19) Uani 1 1 d . . . . .
H22A H 0.572193 0.863253 0.450232 0.109 Uiso 1 1 calc R U . . .
H22B H 0.554055 0.875081 0.507394 0.109 Uiso 1 1 calc R U . . .
H22C H 0.436629 0.932785 0.469921 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2982(9) 0.7696(6) 0.5264(2) 0.0731(19) Uani 1 1 d . . . . .
H23A H 0.239233 0.835969 0.525072 0.110 Uiso 1 1 calc R U . . .
H23B H 0.360129 0.764227 0.555880 0.110 Uiso 1 1 calc R U . . .
H23C H 0.229860 0.708600 0.527128 0.110 Uiso 1 1 calc R U . . .
C24 C -0.0003(5) 0.6215(4) 0.39341(17) 0.0407(10) Uani 1 1 d . . . . .
C25 C 0.1810(5) 0.5020(4) 0.45993(17) 0.0406(11) Uani 1 1 d . . . . .
C26 C 0.4348(6) 0.5458(4) 0.40435(17) 0.0434(11) Uani 1 1 d . . . . .
Re2 Re 0.72730(2) 0.89943(2) 0.09801(2) 0.03171(7) Uani 1 1 d . . . . .
P3 P 0.69238(12) 0.71606(9) 0.07596(4) 0.0325(2) Uani 1 1 d . . . . .
P4 P 0.77737(13) 1.04415(9) 0.14998(4) 0.0355(2) Uani 1 1 d . . . . .
O4 O 0.3842(4) 0.9243(3) 0.11835(14) 0.0497(9) Uani 1 1 d . . . . .
O5 O 0.6798(5) 1.0196(4) -0.00189(15) 0.0698(12) Uani 1 1 d . . . . .
O6 O 1.0687(5) 0.8835(5) 0.0723(2) 0.0813(16) Uani 1 1 d . . . . .
N2 N 0.7570(4) 0.8097(3) 0.16920(13) 0.0341(8) Uani 1 1 d . . . . .
C27 C 0.8069(6) 0.6506(4) 0.12521(17) 0.0431(11) Uani 1 1 d . . . . .
H27A H 0.777968 0.574562 0.130275 0.052 Uiso 1 1 calc R U . . .
H27B H 0.914327 0.653407 0.115469 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7874(5) 0.7022(4) 0.17215(17) 0.0383(10) Uani 1 1 d . . . . .
C29 C 0.7995(6) 0.6450(4) 0.21665(18) 0.0467(12) Uani 1 1 d . . . . .
H29 H 0.821475 0.570746 0.218140 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7800(6) 0.6947(5) 0.25903(19) 0.0487(12) Uani 1 1 d . . . . .
H30 H 0.786498 0.654815 0.289705 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7508(6) 0.8033(4) 0.25661(18) 0.0442(11) Uani 1 1 d . . . . .
H31 H 0.738745 0.839264 0.285460 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7396(5) 0.8584(4) 0.21109(16) 0.0348(9) Uani 1 1 d . . . . .
C33 C 0.7053(5) 0.9773(4) 0.20718(17) 0.0392(10) Uani 1 1 d . . . . .
H33A H 0.751347 1.009965 0.235058 0.047 Uiso 1 1 calc R U . . .
H33B H 0.594971 0.988319 0.208987 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6687(6) 1.1757(4) 0.1427(2) 0.0442(11) Uani 1 1 d . . . . .
C35 C 0.6589(7) 1.2334(5) 0.1895(2) 0.0612(15) Uani 1 1 d . . . . .
H35A H 0.624908 1.183384 0.216351 0.092 Uiso 1 1 calc R U . . .
H35B H 0.587143 1.292845 0.184997 0.092 Uiso 1 1 calc R U . . .
H35C H 0.758393 1.260792 0.197095 0.092 Uiso 1 1 calc R U . . .
C36 C 0.5077(6) 1.1524(5) 0.1282(3) 0.0578(15) Uani 1 1 d . . . . .
H36A H 0.508664 1.116713 0.097776 0.087 Uiso 1 1 calc R U . . .
H36B H 0.450857 1.219444 0.123417 0.087 Uiso 1 1 calc R U . . .
H36C H 0.459908 1.105898 0.153950 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7404(7) 1.2469(5) 0.1015(2) 0.0617(15) Uani 1 1 d . . . . .
H37A H 0.839150 1.270860 0.111813 0.093 Uiso 1 1 calc R U . . .
H37B H 0.675348 1.309067 0.093462 0.093 Uiso 1 1 calc R U . . .
H37C H 0.752583 1.206489 0.072682 0.093 Uiso 1 1 calc R U . . .
C38 C 0.9817(5) 1.0718(4) 0.16397(19) 0.0413(10) Uani 1 1 d . . . . .
C39 C 1.0014(7) 1.1526(5) 0.2023(2) 0.0603(15) Uani 1 1 d . . . . .
H39A H 0.936430 1.132953 0.230443 0.090 Uiso 1 1 calc R U . . .
H39B H 0.973525 1.224037 0.188263 0.090 Uiso 1 1 calc R U . . .
H39C H 1.106688 1.152500 0.212796 0.090 Uiso 1 1 calc R U . . .
C40 C 1.0534(6) 0.9673(4) 0.1853(2) 0.0486(12) Uani 1 1 d . . . . .
H40A H 1.036778 0.911227 0.163107 0.073 Uiso 1 1 calc R U . . .
H40B H 1.007514 0.946307 0.216973 0.073 Uiso 1 1 calc R U . . .
H40C H 1.161820 0.977436 0.189309 0.073 Uiso 1 1 calc R U . . .
C41 C 1.0644(6) 1.1138(5) 0.1168(2) 0.0571(14) Uani 1 1 d . . . . .
H41A H 1.171806 1.095978 0.119556 0.086 Uiso 1 1 calc R U . . .
H41B H 1.051908 1.191383 0.111938 0.086 Uiso 1 1 calc R U . . .
H41C H 1.021890 1.080487 0.088944 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4994(5) 0.6543(4) 0.08605(18) 0.0415(10) Uani 1 1 d . . . . .
C43 C 0.3805(6) 0.7161(5) 0.0538(2) 0.0518(13) Uani 1 1 d . . . . .
H43A H 0.401006 0.792724 0.052764 0.078 Uiso 1 1 calc R U . . .
H43B H 0.279804 0.702067 0.067504 0.078 Uiso 1 1 calc R U . . .
H43C H 0.385274 0.692559 0.020745 0.078 Uiso 1 1 calc R U . . .
C44 C 0.4589(6) 0.6631(4) 0.14025(19) 0.0472(12) Uani 1 1 d . . . . .
H44A H 0.517473 0.610410 0.160514 0.071 Uiso 1 1 calc R U . . .
H44B H 0.351221 0.649569 0.145288 0.071 Uiso 1 1 calc R U . . .
H44C H 0.482545 0.734963 0.149311 0.071 Uiso 1 1 calc R U . . .
C45 C 0.4898(7) 0.5365(5) 0.0778(2) 0.0583(15) Uani 1 1 d . . . . .
H45A H 0.499716 0.527290 0.042933 0.087 Uiso 1 1 calc R U . . .
H45B H 0.392383 0.508659 0.089629 0.087 Uiso 1 1 calc R U . . .
H45C H 0.571143 0.497613 0.095532 0.087 Uiso 1 1 calc R U . . .
C46 C 0.7775(6) 0.6678(4) 0.01828(17) 0.0408(10) Uani 1 1 d . . . . .
C47 C 0.6709(6) 0.6990(5) -0.02419(19) 0.0501(12) Uani 1 1 d . . . . .
H47A H 0.579334 0.655944 -0.020639 0.075 Uiso 1 1 calc R U . . .
H47B H 0.720959 0.686307 -0.055007 0.075 Uiso 1 1 calc R U . . .
H47C H 0.644193 0.774785 -0.024071 0.075 Uiso 1 1 calc R U . . .
C48 C 0.9274(6) 0.7241(5) 0.0073(2) 0.0555(14) Uani 1 1 d . . . . .
H48A H 0.910090 0.801289 0.002425 0.083 Uiso 1 1 calc R U . . .
H48B H 0.972091 0.698380 -0.022190 0.083 Uiso 1 1 calc R U . . .
H48C H 0.996104 0.708791 0.034781 0.083 Uiso 1 1 calc R U . . .
C49 C 0.8109(7) 0.5475(5) 0.0222(2) 0.0531(14) Uani 1 1 d . . . . .
H49A H 0.886176 0.530732 0.047601 0.080 Uiso 1 1 calc R U . . .
H49B H 0.849686 0.526615 -0.009058 0.080 Uiso 1 1 calc R U . . .
H49C H 0.718067 0.508325 0.030559 0.080 Uiso 1 1 calc R U . . .
C50 C 0.5083(5) 0.9155(4) 0.11138(18) 0.0373(10) Uani 1 1 d . . . . .
C51 C 0.6969(6) 0.9753(4) 0.03510(19) 0.0462(12) Uani 1 1 d . . . . .
C52 C 0.9441(6) 0.8893(5) 0.0827(2) 0.0499(13) Uani 1 1 d . . . . .
F1 F 0.6906(5) 0.9400(4) 0.34913(19) 0.0857(14) Uani 0.95 1 d . . P A .
B1 B 0.6500(11) 1.0446(6) 0.3484(3) 0.064(2) Uani 0.95 1 d . . P . .
F2 F 0.554(2) 1.0547(15) 0.3064(5) 0.130(7) Uani 0.48 1 d . U P A 1
F3 F 0.5250(13) 1.0559(7) 0.3801(5) 0.087(3) Uani 0.48 1 d . U P A 1
F4 F 0.729(2) 1.1167(17) 0.3615(11) 0.174(8) Uani 0.48 1 d . U P A 1
F5 F 0.6995(18) 1.1132(10) 0.3109(5) 0.116(4) Uani 0.47 1 d . U P A 2
F6 F 0.506(2) 1.0484(13) 0.3339(10) 0.147(6) Uani 0.47 1 d . U P A 2
F7 F 0.688(3) 1.0829(11) 0.3872(4) 0.161(10) Uani 0.47 1 d . U P A 2
F8 F 1.0731(7) 0.4201(6) 0.10626(18) 0.139(3) Uani 1 1 d . . . . .
F9 F 1.1208(5) 0.5588(4) 0.1450(3) 0.130(2) Uani 1 1 d . . . . .
F10 F 1.2264(6) 0.4045(6) 0.1676(2) 0.145(3) Uani 1 1 d . . . . .
F11 F 0.9778(5) 0.4313(3) 0.17875(17) 0.0889(14) Uani 1 1 d . . . . .
B2 B 1.1033(7) 0.4511(4) 0.1491(2) 0.0406(12) Uani 1 1 d . . . . .
Br1 Br 0.801(2) 1.0583(16) 0.3120(7) 0.081(4) Uiso 0.05 1 d . U P B 3


_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 P1 2.4454(12) . ?
Re1 P2 2.4477(12) . ?
Re1 N1 2.200(4) . ?
Re1 C24 2.004(5) . ?
Re1 C25 1.925(5) . ?
Re1 C26 1.975(5) . ?
P1 C1 1.838(5) . ?
P1 C16 1.906(5) . ?
P1 C20 1.895(6) . ?
P2 C7 1.839(5) . ?
P2 C8 1.908(5) . ?
P2 C12 1.898(5) . ?
O1 C24 1.117(6) . ?
O2 C25 1.140(6) . ?
O3 C26 1.145(6) . ?
N1 C2 1.356(6) . ?
N1 C6 1.351(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.503(7) . ?
C2 C3 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(6) . ?
C6 C7 1.496(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(8) . ?
C8 C10 1.546(8) . ?
C8 C11 1.508(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.542(8) . ?
C12 C14 1.530(8) . ?
C12 C15 1.539(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.547(8) . ?
C16 C18 1.550(8) . ?
C16 C19 1.525(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(8) . ?
C20 C22 1.534(9) . ?
C20 C23 1.528(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Re2 P3 2.4515(12) . ?
Re2 P4 2.4459(12) . ?
Re2 N2 2.200(4) . ?
Re2 C50 1.989(4) . ?
Re2 C51 1.930(5) . ?
Re2 C52 1.974(5) . ?
P3 C27 1.838(5) . ?
P3 C42 1.897(5) . ?
P3 C46 1.897(5) . ?
P4 C33 1.840(5) . ?
P4 C34 1.906(5) . ?
P4 C38 1.896(5) . ?
O4 C50 1.124(6) . ?
O5 C51 1.132(6) . ?
O6 C52 1.144(6) . ?
N2 C28 1.372(6) . ?
N2 C32 1.356(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.501(6) . ?
C28 C29 1.376(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(6) . ?
C32 C33 1.518(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.529(8) . ?
C34 C36 1.523(7) . ?
C34 C37 1.529(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.534(7) . ?
C38 C40 1.532(7) . ?
C38 C41 1.548(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.548(7) . ?
C42 C44 1.546(7) . ?
C42 C45 1.518(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.534(7) . ?
C46 C48 1.529(7) . ?
C46 C49 1.535(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
F1 B1 1.359(9) . ?
B1 F2 1.437(19) . ?
B1 F3 1.423(12) . ?
B1 F4 1.227(18) . ?
B1 F5 1.365(13) . ?
B1 F6 1.34(2) . ?
B1 F7 1.255(16) . ?
F8 B2 1.301(7) . ?
F9 B2 1.360(7) . ?
F10 B2 1.323(7) . ?
F11 B2 1.391(7) . ?

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
P1 Re1 P2 158.30(4) . . ?
N1 Re1 P1 79.28(11) . . ?
N1 Re1 P2 79.03(11) . . ?
C24 Re1 P1 90.82(16) . . ?
C24 Re1 P2 89.61(15) . . ?
C24 Re1 N1 90.41(16) . . ?
C25 Re1 P1 100.88(16) . . ?
C25 Re1 P2 100.81(16) . . ?
C25 Re1 N1 179.26(17) . . ?
C25 Re1 C24 90.3(2) . . ?
C25 Re1 C26 89.8(2) . . ?
C26 Re1 P1 88.12(16) . . ?
C26 Re1 P2 91.42(15) . . ?
C26 Re1 N1 89.51(17) . . ?
C26 Re1 C24 178.9(2) . . ?
C1 P1 Re1 96.60(18) . . ?
C1 P1 C16 103.4(2) . . ?
C1 P1 C20 104.3(3) . . ?
C16 P1 Re1 118.67(19) . . ?
C20 P1 Re1 120.71(19) . . ?
C20 P1 C16 109.3(3) . . ?
C7 P2 Re1 96.56(17) . . ?
C7 P2 C8 103.8(2) . . ?
C7 P2 C12 104.1(2) . . ?
C8 P2 Re1 121.24(18) . . ?
C12 P2 Re1 118.42(18) . . ?
C12 P2 C8 109.0(3) . . ?
C2 N1 Re1 120.3(3) . . ?
C6 N1 Re1 120.3(3) . . ?
C6 N1 C2 119.4(4) . . ?
P1 C1 H1A 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 P1 111.9(3) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N1 C2 C1 118.0(4) . . ?
N1 C2 C3 121.7(5) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.0(5) . . ?
N1 C6 C7 118.4(4) . . ?
C5 C6 C7 120.6(5) . . ?
P2 C7 H7A 109.0 . . ?
P2 C7 H7B 109.0 . . ?
C6 C7 P2 112.7(3) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 P2 112.1(4) . . ?
C9 C8 C10 106.4(5) . . ?
C10 C8 P2 108.5(4) . . ?
C11 C8 P2 109.6(4) . . ?
C11 C8 C9 112.1(5) . . ?
C11 C8 C10 107.9(5) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 114.4(4) . . ?
C14 C12 P2 109.7(4) . . ?
C14 C12 C13 107.8(5) . . ?
C14 C12 C15 110.2(5) . . ?
C15 C12 P2 107.6(4) . . ?
C15 C12 C13 107.2(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 106.9(4) . . ?
C17 C16 C18 109.5(5) . . ?
C18 C16 P1 110.0(4) . . ?
C19 C16 P1 114.3(4) . . ?
C19 C16 C17 106.9(5) . . ?
C19 C16 C18 109.2(5) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 110.4(4) . . ?
C21 C20 C22 106.3(5) . . ?
C21 C20 C23 107.7(5) . . ?
C22 C20 P1 112.7(4) . . ?
C23 C20 P1 108.5(4) . . ?
C23 C20 C22 111.0(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 Re1 179.3(5) . . ?
O2 C25 Re1 179.1(5) . . ?
O3 C26 Re1 178.4(5) . . ?
P4 Re2 P3 158.04(4) . . ?
N2 Re2 P3 79.10(10) . . ?
N2 Re2 P4 78.95(11) . . ?
C50 Re2 P3 91.50(14) . . ?
C50 Re2 P4 89.18(14) . . ?
C50 Re2 N2 90.30(16) . . ?
C51 Re2 P3 99.57(18) . . ?
C51 Re2 P4 102.39(18) . . ?
C51 Re2 N2 178.35(19) . . ?
C51 Re2 C50 88.8(2) . . ?
C51 Re2 C52 88.9(2) . . ?
C52 Re2 P3 90.00(17) . . ?
C52 Re2 P4 90.22(16) . . ?
C52 Re2 N2 92.1(2) . . ?
C52 Re2 C50 177.4(2) . . ?
C27 P3 Re2 96.79(17) . . ?
C27 P3 C42 103.8(2) . . ?
C27 P3 C46 104.3(2) . . ?
C42 P3 Re2 117.85(16) . . ?
C42 P3 C46 108.9(2) . . ?
C46 P3 Re2 121.58(17) . . ?
C33 P4 Re2 97.17(16) . . ?
C33 P4 C34 104.5(2) . . ?
C33 P4 C38 103.7(2) . . ?
C34 P4 Re2 121.50(17) . . ?
C38 P4 Re2 117.22(16) . . ?
C38 P4 C34 109.3(2) . . ?
C28 N2 Re2 120.6(3) . . ?
C32 N2 Re2 120.8(3) . . ?
C32 N2 C28 118.6(4) . . ?
P3 C27 H27A 109.2 . . ?
P3 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 P3 112.1(3) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N2 C28 C27 117.4(4) . . ?
N2 C28 C29 120.7(4) . . ?
C29 C28 C27 121.8(4) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.5(5) . . ?
C32 C31 H31 120.8 . . ?
N2 C32 C31 122.3(4) . . ?
N2 C32 C33 117.9(4) . . ?
C31 C32 C33 119.8(4) . . ?
P4 C33 H33A 109.2 . . ?
P4 C33 H33B 109.2 . . ?
C32 C33 P4 111.9(3) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 P4 113.7(4) . . ?
C36 C34 P4 108.4(4) . . ?
C36 C34 C35 106.8(5) . . ?
C36 C34 C37 108.1(5) . . ?
C37 C34 P4 108.8(4) . . ?
C37 C34 C35 111.0(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P4 113.5(4) . . ?
C39 C38 C41 108.7(5) . . ?
C40 C38 P4 107.9(3) . . ?
C40 C38 C39 106.3(5) . . ?
C40 C38 C41 110.6(4) . . ?
C41 C38 P4 109.8(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P3 110.6(4) . . ?
C44 C42 P3 106.7(3) . . ?
C44 C42 C43 109.2(4) . . ?
C45 C42 P3 115.3(4) . . ?
C45 C42 C43 108.8(5) . . ?
C45 C42 C44 106.0(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 P3 108.4(3) . . ?
C47 C46 C49 111.1(4) . . ?
C48 C46 P3 109.5(3) . . ?
C48 C46 C47 107.7(4) . . ?
C48 C46 C49 106.8(4) . . ?
C49 C46 P3 113.1(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 Re2 179.1(5) . . ?
O5 C51 Re2 179.6(6) . . ?
O6 C52 Re2 177.9(5) . . ?
F1 B1 F2 101.0(9) . . ?
F1 B1 F3 109.6(6) . . ?
F1 B1 F5 118.7(9) . . ?
F3 B1 F2 91.4(10) . . ?
F4 B1 F1 125.6(14) . . ?
F4 B1 F2 124.0(16) . . ?
F4 B1 F3 99.0(13) . . ?
F6 B1 F1 105.3(9) . . ?
F6 B1 F5 94.4(13) . . ?
F7 B1 F1 110.5(11) . . ?
F7 B1 F5 107.0(11) . . ?
F7 B1 F6 120.8(17) . . ?
F8 B2 F9 108.6(6) . . ?
F8 B2 F10 111.7(6) . . ?
F8 B2 F11 108.1(5) . . ?
F9 B2 F11 106.0(5) . . ?
F10 B2 F9 109.9(6) . . ?
F10 B2 F11 112.3(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 P1 C1 C2 38.1(4) . . . . ?
Re1 P1 C20 C21 26.8(5) . . . . ?
Re1 P1 C20 C22 145.6(4) . . . . ?
Re1 P1 C20 C23 -91.0(5) . . . . ?
Re1 P2 C7 C6 36.0(4) . . . . ?
Re1 P2 C12 C13 -176.2(4) . . . . ?
Re1 P2 C12 C14 62.6(4) . . . . ?
Re1 P2 C12 C15 -57.2(4) . . . . ?
Re1 N1 C2 C1 2.8(6) . . . . ?
Re1 N1 C2 C3 -178.3(4) . . . . ?
Re1 N1 C6 C5 177.7(3) . . . . ?
Re1 N1 C6 C7 -2.8(6) . . . . ?
P1 C1 C2 N1 -30.9(6) . . . . ?
P1 C1 C2 C3 150.2(4) . . . . ?
N1 C2 C3 C4 1.0(8) . . . . ?
N1 C6 C7 P2 -26.1(6) . . . . ?
C1 P1 C20 C21 -80.0(5) . . . . ?
C1 P1 C20 C22 38.7(5) . . . . ?
C1 P1 C20 C23 162.2(4) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C2 N1 C6 C5 0.5(7) . . . . ?
C2 N1 C6 C7 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 N1 0.3(7) . . . . ?
C4 C5 C6 C7 -179.2(5) . . . . ?
C5 C6 C7 P2 153.5(4) . . . . ?
C6 N1 C2 C1 179.9(4) . . . . ?
C6 N1 C2 C3 -1.2(7) . . . . ?
C7 P2 C12 C13 -70.5(5) . . . . ?
C7 P2 C12 C14 168.2(4) . . . . ?
C7 P2 C12 C15 48.4(4) . . . . ?
C8 P2 C7 C6 160.5(4) . . . . ?
C8 P2 C12 C13 39.7(5) . . . . ?
C8 P2 C12 C14 -81.5(4) . . . . ?
C8 P2 C12 C15 158.6(4) . . . . ?
C12 P2 C7 C6 -85.5(4) . . . . ?
C16 P1 C1 C2 -83.6(4) . . . . ?
C16 P1 C20 C21 169.9(4) . . . . ?
C16 P1 C20 C22 -71.3(5) . . . . ?
C16 P1 C20 C23 52.1(5) . . . . ?
C20 P1 C1 C2 162.1(4) . . . . ?
Re2 P3 C27 C28 38.2(4) . . . . ?
Re2 P3 C42 C43 63.4(4) . . . . ?
Re2 P3 C42 C44 -55.2(4) . . . . ?
Re2 P3 C42 C45 -172.6(4) . . . . ?
Re2 P3 C46 C47 -84.1(4) . . . . ?
Re2 P3 C46 C48 33.1(4) . . . . ?
Re2 P3 C46 C49 152.1(3) . . . . ?
Re2 P4 C33 C32 36.3(3) . . . . ?
Re2 P4 C38 C39 -171.9(4) . . . . ?
Re2 P4 C38 C40 -54.3(4) . . . . ?
Re2 P4 C38 C41 66.3(4) . . . . ?
Re2 N2 C28 C27 2.9(6) . . . . ?
Re2 N2 C28 C29 -177.1(4) . . . . ?
Re2 N2 C32 C31 177.0(4) . . . . ?
Re2 N2 C32 C33 -2.3(5) . . . . ?
P3 C27 C28 N2 -31.0(6) . . . . ?
P3 C27 C28 C29 149.0(4) . . . . ?
N2 C28 C29 C30 0.5(8) . . . . ?
N2 C32 C33 P4 -26.4(5) . . . . ?
C27 P3 C42 C43 169.0(4) . . . . ?
C27 P3 C42 C44 50.3(4) . . . . ?
C27 P3 C42 C45 -67.0(5) . . . . ?
C27 P3 C46 C47 168.4(4) . . . . ?
C27 P3 C46 C48 -74.3(4) . . . . ?
C27 P3 C46 C49 44.7(4) . . . . ?
C27 C28 C29 C30 -179.5(5) . . . . ?
C28 N2 C32 C31 -0.4(7) . . . . ?
C28 N2 C32 C33 -179.8(4) . . . . ?
C28 C29 C30 C31 -1.2(9) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 N2 -0.3(7) . . . . ?
C30 C31 C32 C33 179.1(5) . . . . ?
C31 C32 C33 P4 154.2(4) . . . . ?
C32 N2 C28 C27 -179.7(4) . . . . ?
C32 N2 C28 C29 0.3(7) . . . . ?
C33 P4 C38 C39 -66.2(5) . . . . ?
C33 P4 C38 C40 51.3(4) . . . . ?
C33 P4 C38 C41 171.9(4) . . . . ?
C34 P4 C33 C32 161.5(3) . . . . ?
C34 P4 C38 C39 44.8(5) . . . . ?
C34 P4 C38 C40 162.3(4) . . . . ?
C34 P4 C38 C41 -77.1(4) . . . . ?
C38 P4 C33 C32 -84.0(4) . . . . ?
C42 P3 C27 C28 -82.7(4) . . . . ?
C42 P3 C46 C47 58.1(4) . . . . ?
C42 P3 C46 C48 175.3(4) . . . . ?
C42 P3 C46 C49 -65.7(4) . . . . ?
C46 P3 C27 C28 163.3(4) . . . . ?
C46 P3 C42 C43 -80.4(4) . . . . ?
C46 P3 C42 C44 161.0(3) . . . . ?
C46 P3 C42 C45 43.6(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 4.109
_oxdiff_exptl_absorpt_empirical_full_min 0.296
####################################################################### 
# 
# 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_mlb_562
_database_code_depnum_ccdc_archive 'CCDC 2307671'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H43 N O3 P2 Re, 0.722(F6 P1), 0.278(Br)'
_chemical_formula_sum            'C26 H43 Br0.28 F4.34 N O3 P2.73 Re'
_chemical_formula_weight         792.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H43 N1 P3 F6 Re1'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   8.4694(2)
_cell_length_b                   12.7901(2)
_cell_length_c                   15.8962(3)
_cell_angle_alpha                105.675(2)
_cell_angle_beta                 104.744(2)
_cell_angle_gamma                92.815(2)
_cell_volume                     1590.42(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36220
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      78.9010
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    9.636
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             789
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0034
0 0 -1 0.0177
-1 2 2 0.0181
-3 7 -5 0.0319
-5 0 6 0.0224
3 -5 -5 0.0133
-4 4 6 0.0187
4 4 -3 0.0371
-3 1 -7 0.0228
1 -4 -7 0.0145
1 -8 5 0.0124
-3 6 -6 0.0304
-3 1 9 0.0082
1 -1 -10 0.0215
0 -1 -9 0.0162
3 -4 6 0.0173
3 -7 2 0.0141
-4 6 -1 0.0269
-4 -4 -1 0.0302
2 -7 -3 0.0138
-3 -6 6 0.0248

_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 0.0003 1.0004 0.0038 -0.0829 0.0642
-0.0009 -0.0003 -1.0004 -0.0038 0.0829 -0.0642
-0.9999 1.9977 2.0079 -0.0055 -0.0028 0.3747
-2.7965 6.6167 -4.5401 0.0213 0.8669 0.4980
-5.1870 -0.2288 5.7759 -0.7997 0.0213 0.6001
2.5801 -5.4734 -5.2075 -0.0086 -0.0011 -1.0000
-3.6510 4.1945 5.8854 -0.2461 0.0076 0.9692
4.4950 4.4145 -3.2434 0.9996 -0.0256 0.0094
-2.5297 0.7181 -7.4281 -0.3678 0.8859 -0.2827
1.0228 -4.0323 -7.2907 -0.1549 0.3710 -0.9156
1.1614 -7.8789 4.7537 -0.3640 -0.7663 -0.5294
-2.9353 5.6217 -5.6416 -0.0750 0.9389 0.3358
-2.5924 0.9458 9.3424 -0.3009 -0.4889 0.8188
1.4986 -0.6113 -9.7021 0.1538 0.6366 -0.7557
-0.2718 -0.8796 -9.0270 -0.1373 0.7450 -0.6528
2.9959 -4.3105 6.4800 0.1808 -0.9711 -0.1555
2.7714 -7.3486 1.7823 -0.0873 -0.6602 -0.7460
-3.9989 5.8499 -1.4736 -0.2087 0.7054 0.6774
-4.1651 -3.8442 -0.5411 -0.9215 0.3255 -0.2119
1.5439 -6.8595 -3.2227 -0.2608 -0.1098 -0.9591
-3.2437 -6.1803 5.9928 -0.9215 -0.3824 -0.0681

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.978
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -3.00   0.50    2.85    --  -51.03  70.00 158.00   64
  2  ω    -58.00 -31.00   0.50    2.85    --  -51.03 -70.00  26.00   54
  3  ω    -20.00  70.00   0.50    2.85    --   51.03 -70.00  26.00  180
  4  ω     32.00  60.00   0.50    2.85    --   51.03  70.00 158.00   56
  5  ω    -98.00 -66.00   0.50   10.63    --  -86.25 -70.00  26.00   64
  6  ω     89.00 119.00   0.50   10.63    --  107.75  70.00 158.00   60
  7  ω     99.00 128.00   0.50   10.63    --  107.75 -70.00  26.00   58
  8  ω     49.00  87.00   0.50   10.63    --  107.75 -70.00  26.00   76
  9  ω    -41.00 -12.00   0.50    2.85    --    2.00 124.00  67.95   58
 10  ω    -48.00 -23.00   0.50    2.85    --   10.00 143.00-175.19   50
 11  ω     -6.00  19.00   0.50    2.85    --   18.00  81.00-178.34   50
 12  ω     -7.00  18.00   0.50    2.85    --   18.00  82.00 -80.92   50
 13  ω      0.00  25.00   0.50    2.85    --   22.00  75.00-168.17   50
 14  ω    -32.00  -7.00   0.50    2.85    --  -26.00 -71.00-131.98   50
 15  ω    -37.00 -12.00   0.50    2.85    --  -30.00 -67.00 -70.37   50
 16  ω     13.00  38.00   0.50    2.85    --   30.00  63.00  23.69   50
 17  ω    -44.00 -19.00   0.50    2.85    --  -34.00 -63.00-129.75   50
 18  ω    -44.00 -19.00   0.50    2.85    --  -34.00 -63.00-164.00   50
 19  ω     25.00  52.00   0.50    2.85    --   34.00  59.00 126.49   54
 20  ω     19.00  46.00   0.50    2.85    --   34.00  62.00 -67.14   54
 21  ω     17.00  44.00   0.50    2.85    --   34.00  63.00  37.50   54
 22  ω    -48.00 -23.00   0.50    2.85    --  -38.00 -61.00  65.36   50
 23  ω     24.00  49.00   0.50    2.85    --   38.00  58.00-110.87   50
 24  ω    -97.00 -21.00   0.50    2.85    --  -42.00 141.00  99.02  152
 25  ω    -87.00 -36.00   0.50    2.85    --  -50.00 -55.00 -59.75  102
 26  ω    -87.00 -36.00   0.50    2.85    --  -50.00 -54.00  40.03  102
 27  ω    -80.00 -36.00   0.50    2.85    --  -50.00 -54.00 173.87   88
 28  ω     73.00  99.00   0.50    2.85    --   51.03  19.00 120.00   52
 29  ω     39.00  69.00   0.50    2.85    --   51.03  19.00 120.00   60
 30  ω    -66.00 -40.00   0.50    2.85    --  -54.00 -51.00-139.03   52
 31  ω   -118.00 -90.00   0.50    2.85    --  -58.00 -55.00-150.83   56
 32  ω    -72.00 -45.00   0.50    2.85    --  -58.00 -55.00-150.83   54
 33  ω     48.00  76.00   0.50    2.85    --   58.00  56.00  34.82   56
 34  ω     96.00 123.00   0.50    2.85    --   58.00  56.00  34.82   54
 35  ω    -76.00 -49.00   0.50    2.85    --  -62.00 -55.00 123.88   54
 36  ω    -75.00 -48.00   0.50    2.85    --  -62.00 -52.00 132.91   54
 37  ω    -80.00 -49.00   0.50    2.85    --  -62.00 -55.00  95.94   62
 38  ω     48.00  95.00   0.50    2.85    --   62.00  55.00 -35.74   94
 39  ω    -87.00 -52.00   0.50    2.85    --  -66.00 -52.00 -74.97   70
 40  ω    -78.00 -52.00   0.50    2.85    --  -66.00 -53.00  68.31   52
 41  ω    -80.00 -55.00   0.50    2.85    --  -66.00 -54.00 -93.71   50
 42  ω   -138.00-111.00   0.50    2.85    --  -66.00 -55.00-177.85   54
 43  ω    -79.00 -51.00   0.50    2.85    --  -66.00 -55.00-177.85   56
 44  ω    -82.00 -55.00   0.50    2.85    --  -70.00 -56.00  -2.22   54
 45  ω    -82.00 -56.00   0.50    2.85    --  -70.00 -54.00-127.17   52
 46  ω    -85.00 -59.00   0.50    2.85    --  -74.00 -55.00 -52.97   52
 47  ω    -90.00 -63.00   0.50    2.85    --  -78.00 -56.00  53.88   54
 48  ω    -91.00 -64.00   0.50    2.85    --  -78.00 -56.00 -14.44   54
 49  ω    -89.00 -64.00   0.50    2.85    --  -78.00 -56.00  20.85   50
 50  ω    -91.00 -64.00   0.50    2.85    --  -78.00 -56.00 125.12   54
 51  ω   -112.00 -64.00   0.50    2.85    --  -78.00 -56.00 172.63   96
 52  ω    -95.00 -68.00   0.50   10.63    --  -82.00 -55.00  73.65   54
 53  ω   -100.00 -75.00   0.50   10.63    --  -86.25 -51.00 -47.14   50
 54  ω   -114.00 -72.00   0.50   10.63    --  -86.25 -54.00 -27.04   84
 55  ω   -140.00-113.00   0.50   10.63    --  -86.25 -53.00 102.45   54
 56  ω   -106.00 -72.00   0.50   10.63    --  -86.25 -55.00 151.79   68
 57  ω   -105.00 -78.00   0.50   10.63    --  -86.25 -56.00-100.97   54
 58  ω    -99.00 -72.00   0.50   10.63    --  -86.25 -55.00  66.25   54
 59  ω    -99.00 -72.00   0.50   10.63    --  -86.25 -54.00 -64.15   54
 60  ω   -111.00 -72.00   0.50   10.63    --  -86.25 -53.00  37.64   78
 61  ω   -100.00 -72.00   0.50   10.63    --  -86.25 -55.00-162.70   56
 62  ω   -101.00 -72.00   0.50   10.63    --  -86.25 -54.00-121.04   58
 63  ω   -103.00 -72.00   0.50   10.63    --  -86.25 -55.00 -81.24   62
 64  ω   -100.00 -73.00   0.50   10.63    --  -86.25 -55.00-131.82   54
 65  ω    -85.00 -59.00   0.50   10.63    --  -86.25  70.00 158.00   52
 66  ω   -103.00 -73.00   0.50   10.63    --  -86.25 -50.00 121.03   60
 67  ω   -100.00 -72.00   0.50   10.63    --  -86.25 -53.00 102.45   56
 68  ω   -105.00 -73.00   0.50   10.63    --  -86.25 -51.00-149.42   64
 69  ω   -162.00-101.00   0.50   10.63    --  -86.25 -94.00 150.00  122
 70  ω   -145.00-120.00   0.50   10.63    --  -86.25 -55.00 -81.24   50
 71  ω     95.00 162.00   0.50   10.63    --  107.75  45.00  60.00  134
 72  ω    138.00 173.00   0.50   10.63    --  107.75  45.00 -30.00   70
 73  ω     92.00 133.00   0.50   10.63    --  107.75  61.00 -90.00   82
 74  ω     98.00 126.00   0.50   10.63    --  107.75  45.00 -30.00   56
 75  ω    110.00 140.00   0.50   10.63    --  107.75 178.00 120.00   60
 76  ω    149.00 176.00   0.50   10.63    --  107.75  61.00-180.00   54
 77  ω     38.00  65.00   0.50   10.63    --  107.75 -94.00  30.00   54
 78  ω    103.00 163.00   0.50   10.63    --  107.75  45.00 -60.00  120
 79  ω     80.00 106.00   0.50   10.63    --  107.75 -94.00  60.00   52
 80  ω     92.00 127.00   0.50   10.63    --  107.75  61.00-180.00   70
 81  ω     37.00  76.00   0.50   10.63    --  107.75 -94.00  60.00   78
 82  ω    105.00 151.00   0.50   10.63    --  107.75 111.00 -90.00   92
 83  ω    132.00 159.00   0.50   10.63    --  107.75  45.00-120.00   54
 84  ω    153.00 178.00   0.50   10.63    --  107.75  61.00-120.00   50
 85  ω     37.00  75.00   0.50   10.63    --  107.75-111.00-150.00   76
 86  ω     97.00 130.00   0.50   10.63    --  107.75  45.00-120.00   66
 87  ω     63.00 108.00   0.50   10.63    --  107.75-111.00-120.00   90
 88  ω     93.00 118.00   0.50   10.63    --  107.75  61.00-120.00   50
 89  ω     95.00 163.00   0.50   10.63    --  107.75  61.00 150.00  136
 90  ω     33.00 102.00   0.50   10.63    --  107.75 -94.00   0.00  138
 91  ω     83.00 109.00   0.50   10.63    --  107.75-111.00 -60.00   52
 92  ω     53.00 106.00   0.50   10.63    --  107.75 -94.00 -90.00  106
 93  ω     96.00 127.00   0.50   10.63    --  107.75  45.00   0.00   62
 94  ω     93.00 151.00   0.50   10.63    --  107.75  61.00 120.00  116
 95  ω    119.00 171.00   0.50   10.63    --  107.75  15.00  60.00  104
 96  ω    153.00 178.00   0.50   10.63    --  107.75  61.00   0.00   50
 97  ω     92.00 120.00   0.50   10.63    --  107.75  61.00   0.00   56
 98  ω     95.00 121.00   0.50   10.63    --  107.75  61.00  30.00   52
 99  ω     94.00 143.00   0.50   10.63    --  107.75  64.00 -14.69   98
100  ω    126.00 163.00   0.50   10.63    --  107.75 111.00  90.00   74
101  ω    105.00 130.00   0.50   10.63    --  107.75 -77.00  60.00   50
102  ω     42.00  69.00   0.50   10.63    --  107.75 -77.00  60.00   54
103  ω     80.00 107.00   0.50   10.63    --  107.75-111.00 120.00   54
104  ω     36.00  72.00   0.50   10.63    --  107.75-111.00 120.00   72
105  ω     80.00 123.00   0.50   10.63    --  107.75 -61.00 120.00   86
106  ω     39.00  69.00   0.50   10.63    --  107.75 -61.00 120.00   60
107  ω    148.00 177.00   0.50   10.63    --  107.75  56.00-162.43   58
108  ω    145.00 178.00   0.50   10.63    --  107.75  61.00-150.00   66
109  ω    102.00 155.00   0.50   10.63    --  107.75  65.00 138.06  106
110  ω     97.00 133.00   0.50   10.63    --  107.75  49.00  35.94   72
111  ω     31.00 117.00   0.50   10.63    --  107.75 -15.00 150.00  172
112  ω     94.00 142.00   0.50   10.63    --  107.75  56.00-162.43   96
113  ω    139.00 166.00   0.50   10.63    --  107.75  61.00  90.00   54
114  ω     99.00 140.00   0.50   10.63    --  107.75  45.00 -90.00   82
115  ω    137.00 167.00   0.50   10.63    --  107.75  61.00 -60.00   60
116  ω     37.00  71.00   0.50   10.63    --  107.75-111.00  30.00   68
117  ω     84.00 109.00   0.50   10.63    --  107.75-111.00  30.00   50
118  ω     80.00 106.00   0.50   10.63    --  107.75 -94.00-180.00   52
119  ω     59.00 109.00   0.50   10.63    --  107.75-111.00   0.00  100
120  ω    106.00 131.00   0.50   10.63    --  107.75  77.00-120.00   50
121  ω    143.00 174.00   0.50   10.63    --  107.75  77.00-120.00   62
122  ω    137.00 176.00   0.50   10.63    --  107.75  77.00  60.00   78
123  ω    104.00 171.00   0.50   10.63    --  107.75  77.00  90.00  134
124  ω    132.00 168.00   0.50   10.63    --  107.75  15.00  30.00   72
125  ω     92.00 120.00   0.50   10.63    --  107.75  61.00 -60.00   56
126  ω     62.00  89.00   0.50   10.63    --  107.75 178.00 120.00   54
127  ω     92.00 118.00   0.50   10.63    --  107.75  61.00  90.00   52
128  ω    111.00 138.00   0.50   10.63    --  107.75  30.00 -90.00   54
129  ω    142.00 170.00   0.50   10.63    --  107.75  30.00 -90.00   56
130  ω    103.00 130.00   0.50   10.63    --  107.75  30.00 120.00   54
131  ω     96.00 123.00   0.50   10.63    --  107.75  61.00-150.00   54
132  ω    125.00 178.00   0.50   10.63    --  107.75  45.00-180.00  106
133  ω     76.00 109.00   0.50   10.63    --  107.75-111.00-180.00   66
134  ω     90.00 115.00   0.50   10.63    --  107.75 -67.00  90.72   50
135  ω     40.00  76.00   0.50   10.63    --  107.75 -67.00  90.72   72
136  ω    141.00 166.00   0.50   10.63    --  107.75  30.00-150.00   50
137  ω     98.00 135.00   0.50   10.63    --  107.75  45.00  90.00   74
138  ω     41.00  66.00   0.50   10.63    --  107.75-111.00-180.00   50
139  ω     92.00 125.00   0.50   10.63    --  107.75  61.00  60.00   66
140  ω    148.00 173.00   0.50   10.63    --  107.75  45.00 150.00   50
141  ω    144.00 171.00   0.50   10.63    --  107.75  45.00 120.00   54
142  ω     93.00 145.00   0.50   10.63    --  107.75  61.00 -30.00  104
143  ω     84.00 109.00   0.50   10.63    --  107.75-111.00 150.00   50
144  ω     39.00  65.00   0.50   10.63    --  107.75-111.00 150.00   52
145  ω     97.00 123.00   0.50   10.63    --  107.75  45.00 120.00   52
146  ω     64.00 109.00   0.50   10.63    --  107.75-111.00 -90.00   90
147  ω     44.00  69.00   0.50   10.63    --  107.75 -94.00  90.00   50
148  ω     98.00 123.00   0.50   10.63    --  107.75  45.00 150.00   50
149  ω     92.00 120.00   0.50   10.63    --  107.75 -77.00-150.00   56
150  ω    104.00 129.00   0.50   10.63    --  107.75  30.00-150.00   50
151  ω     96.00 122.00   0.50   10.63    --  107.75  45.00  30.00   52
152  ω     57.00  82.00   0.50   10.63    --  107.75 -77.00-150.00   50
153  ω     31.00 109.00   0.50   10.63    --  107.75 -30.00 150.00  156
154  ω     80.00 111.00   0.50   10.63    --  107.75 -45.00-150.00   62
155  ω     37.00  87.00   0.50   10.63    --  107.75 -30.00 120.00  100
156  ω     83.00 122.00   0.50   10.63    --  107.75 -61.00-120.00   78
157  ω     50.00  82.00   0.50   10.63    --  107.75 -61.00-120.00   64
158  ω    142.00 171.00   0.50   10.63    --  107.75  61.00 -90.00   58
159  ω     81.00 106.00   0.50   10.63    --  107.75 -94.00  30.00   50
160  ω     84.00 109.00   0.50   10.63    --  107.75-111.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1550394000
_diffrn_orient_matrix_UB_12      0.0712239000
_diffrn_orient_matrix_UB_13      0.0036041000
_diffrn_orient_matrix_UB_21      -0.0977518000
_diffrn_orient_matrix_UB_22      0.0328993000
_diffrn_orient_matrix_UB_23      -0.0827897000
_diffrn_orient_matrix_UB_31      -0.0486006000
_diffrn_orient_matrix_UB_32      0.0987434000
_diffrn_orient_matrix_UB_33      0.0641593000
_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                6199
_reflns_number_total             6827
_reflns_odcompleteness_completeness 97.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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         1.537
_refine_diff_density_min         -2.984
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+7.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1523
_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. Uiso/Uaniso restraints and constraints
P3 \\sim Br1: within 4A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 4A
Uanis(Br1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(Br1)=1-FVAR(1)
 Sof(P3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C7(H7a,H7b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,
 H18b,H18c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c),
 C23(H23a,H23b,H23c)
;
_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 0.50393(3) 0.19679(2) 0.70065(2) 0.03962(14) Uani 1 1 d . . . . .
P1 P 0.3382(2) 0.32897(14) 0.64665(12) 0.0431(4) Uani 1 1 d . . . . .
P2 P 0.6385(2) 0.09546(15) 0.80425(13) 0.0439(4) Uani 1 1 d . . . . .
O1 O 0.8208(8) 0.3648(6) 0.7709(7) 0.093(3) Uani 1 1 d . . . . .
O2 O 0.6310(10) 0.1014(7) 0.5340(5) 0.082(2) Uani 1 1 d . . . . .
O3 O 0.1996(8) 0.0191(5) 0.6249(5) 0.0673(16) Uani 1 1 d . . . . .
N1 N 0.4270(7) 0.2768(4) 0.8233(3) 0.0369(11) Uani 1 1 d . . . . .
C1 C 0.2095(9) 0.3457(6) 0.7257(5) 0.0480(16) Uani 1 1 d . . . . .
H1A H 0.168159 0.417746 0.732614 0.058 Uiso 1 1 calc R U . . .
H1B H 0.113085 0.288414 0.699307 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3010(8) 0.3383(6) 0.8182(5) 0.0416(14) Uani 1 1 d . . . . .
C3 C 0.2531(10) 0.3902(6) 0.8937(5) 0.0519(17) Uani 1 1 d . . . . .
H3 H 0.165320 0.433596 0.888493 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3340(11) 0.3785(7) 0.9772(6) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.300917 0.412574 1.029823 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4641(11) 0.3167(7) 0.9834(5) 0.0566(19) Uani 1 1 d . . . . .
H5 H 0.521230 0.308492 1.040525 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5108(9) 0.2666(6) 0.9057(4) 0.0425(14) Uani 1 1 d . . . . .
C7 C 0.6563(10) 0.2031(7) 0.9103(5) 0.0518(17) Uani 1 1 d . . . . .
H7A H 0.667547 0.169474 0.960437 0.062 Uiso 1 1 calc R U . . .
H7B H 0.757481 0.254312 0.924508 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8581(9) 0.0645(7) 0.8123(6) 0.0531(18) Uani 1 1 d . . . . .
C9 C 0.9531(12) 0.0624(10) 0.9056(7) 0.074(3) Uani 1 1 d . . . . .
H9A H 0.970696 0.136154 0.948129 0.111 Uiso 1 1 calc R U . . .
H9B H 1.059801 0.037144 0.903291 0.111 Uiso 1 1 calc R U . . .
H9C H 0.890851 0.012375 0.926106 0.111 Uiso 1 1 calc R U . . .
C10 C 0.9512(10) 0.1524(8) 0.7887(8) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.899385 0.151138 0.725755 0.106 Uiso 1 1 calc R U . . .
H10B H 1.065715 0.138292 0.795271 0.106 Uiso 1 1 calc R U . . .
H10C H 0.948334 0.224390 0.829811 0.106 Uiso 1 1 calc R U . . .
C11 C 0.8543(12) -0.0450(8) 0.7412(7) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.806493 -0.104791 0.758245 0.096 Uiso 1 1 calc R U . . .
H11B H 0.966658 -0.056506 0.738428 0.096 Uiso 1 1 calc R U . . .
H11C H 0.787340 -0.043510 0.681416 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5145(10) -0.0264(6) 0.8139(6) 0.0548(18) Uani 1 1 d . . . . .
C13 C 0.6030(13) -0.0754(9) 0.8883(8) 0.078(3) Uani 1 1 d . . . . .
H13A H 0.694189 -0.111463 0.870917 0.117 Uiso 1 1 calc R U . . .
H13B H 0.525293 -0.129199 0.895890 0.117 Uiso 1 1 calc R U . . .
H13C H 0.645995 -0.017019 0.945788 0.117 Uiso 1 1 calc R U . . .
C14 C 0.4633(12) -0.1169(7) 0.7222(7) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.439430 -0.083461 0.672368 0.101 Uiso 1 1 calc R U . . .
H14B H 0.364867 -0.163274 0.718648 0.101 Uiso 1 1 calc R U . . .
H14C H 0.553162 -0.161560 0.717105 0.101 Uiso 1 1 calc R U . . .
C15 C 0.3605(10) 0.0143(7) 0.8389(7) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.392274 0.064221 0.900931 0.090 Uiso 1 1 calc R U . . .
H15B H 0.284978 -0.048273 0.835390 0.090 Uiso 1 1 calc R U . . .
H15C H 0.305828 0.052988 0.796358 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4464(10) 0.4715(6) 0.6704(5) 0.0530(18) Uani 1 1 d . . . . .
C17 C 0.5162(11) 0.5179(6) 0.7747(5) 0.0576(19) Uani 1 1 d . . . . .
H17A H 0.425340 0.532292 0.802312 0.086 Uiso 1 1 calc R U . . .
H17B H 0.588843 0.586286 0.789522 0.086 Uiso 1 1 calc R U . . .
H17C H 0.578714 0.464667 0.798534 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5870(11) 0.4640(7) 0.6251(6) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.644250 0.401337 0.633670 0.094 Uiso 1 1 calc R U . . .
H18B H 0.664561 0.531401 0.652842 0.094 Uiso 1 1 calc R U . . .
H18C H 0.541845 0.454566 0.559941 0.094 Uiso 1 1 calc R U . . .
C19 C 0.3363(13) 0.5528(7) 0.6390(7) 0.068(2) Uani 1 1 d . . . . .
H19A H 0.401971 0.624219 0.655003 0.102 Uiso 1 1 calc R U . . .
H19B H 0.247895 0.560308 0.668969 0.102 Uiso 1 1 calc R U . . .
H19C H 0.288405 0.526074 0.572913 0.102 Uiso 1 1 calc R U . . .
C20 C 0.1819(10) 0.2906(7) 0.5306(5) 0.0548(19) Uani 1 1 d . . . . .
C21 C 0.2707(14) 0.3041(8) 0.4598(6) 0.072(3) Uani 1 1 d . . . . .
H21A H 0.304707 0.382065 0.470499 0.107 Uiso 1 1 calc R U . . .
H21B H 0.195893 0.273690 0.398494 0.107 Uiso 1 1 calc R U . . .
H21C H 0.368016 0.265303 0.465638 0.107 Uiso 1 1 calc R U . . .
C22 C 0.0341(12) 0.3555(9) 0.5284(7) 0.077(3) Uani 1 1 d . . . . .
H22A H -0.026617 0.338330 0.568871 0.115 Uiso 1 1 calc R U . . .
H22B H -0.038528 0.335524 0.466166 0.115 Uiso 1 1 calc R U . . .
H22C H 0.073064 0.434022 0.548729 0.115 Uiso 1 1 calc R U . . .
C23 C 0.1153(11) 0.1683(7) 0.5027(6) 0.063(2) Uani 1 1 d . . . . .
H23A H 0.206636 0.124317 0.500653 0.095 Uiso 1 1 calc R U . . .
H23B H 0.035398 0.147963 0.442500 0.095 Uiso 1 1 calc R U . . .
H23C H 0.061658 0.154682 0.547236 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7085(9) 0.3067(7) 0.7488(7) 0.058(2) Uani 1 1 d . . . . .
C25 C 0.5801(11) 0.1337(7) 0.5964(7) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.3064(10) 0.0836(6) 0.6516(5) 0.0504(17) Uani 1 1 d . . . . .
P3 P 1.0386(7) 0.6871(5) 0.8209(4) 0.0584(10) Uani 0.722(6) 1 d . U P A 1
F1 F 1.0682(15) 0.7334(10) 0.7390(7) 0.114(4) Uani 0.722(6) 1 d . . P A 1
F2 F 1.1061(14) 0.8048(8) 0.8834(6) 0.106(4) Uani 0.722(6) 1 d . . P A 1
F3 F 1.0118(17) 0.6425(10) 0.9056(10) 0.129(4) Uani 0.722(6) 1 d . . P A 1
F4 F 1.0006(12) 0.5738(7) 0.7503(8) 0.101(3) Uani 0.722(6) 1 d . . P A 1
F5 F 0.8552(9) 0.7145(6) 0.7991(8) 0.092(3) Uani 0.722(6) 1 d . . P A 1
F6 F 1.2193(14) 0.6648(13) 0.8486(8) 0.145(6) Uani 0.722(6) 1 d . . P A 1
Br1 Br 1.0224(7) 0.6776(5) 0.8467(4) 0.0548(10) Uani 0.278(6) 1 d . U P A 2


_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 P1 2.4431(18) . ?
Re1 P2 2.4565(17) . ?
Re1 N1 2.215(5) . ?
Re1 C24 2.017(8) . ?
Re1 C25 1.921(11) . ?
Re1 C26 1.998(7) . ?
P1 C1 1.840(8) . ?
P1 C16 1.896(7) . ?
P1 C20 1.898(7) . ?
P2 C7 1.832(8) . ?
P2 C8 1.900(8) . ?
P2 C12 1.899(8) . ?
O1 C24 1.095(10) . ?
O2 C25 1.163(12) . ?
O3 C26 1.105(9) . ?
N1 C2 1.356(9) . ?
N1 C6 1.365(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(9) . ?
C2 C3 1.374(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(11) . ?
C6 C7 1.506(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.505(12) . ?
C8 C10 1.523(12) . ?
C8 C11 1.537(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(12) . ?
C12 C14 1.539(13) . ?
C12 C15 1.533(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.545(11) . ?
C16 C18 1.534(13) . ?
C16 C19 1.529(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.544(13) . ?
C20 C22 1.534(13) . ?
C20 C23 1.541(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P3 F1 1.637(13) . ?
P3 F2 1.549(10) . ?
P3 F3 1.658(15) . ?
P3 F4 1.535(10) . ?
P3 F5 1.582(10) . ?
P3 F6 1.544(12) . ?

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
P1 Re1 P2 159.03(7) . . ?
N1 Re1 P1 79.41(14) . . ?
N1 Re1 P2 79.63(14) . . ?
C24 Re1 P1 91.5(2) . . ?
C24 Re1 P2 88.4(2) . . ?
C24 Re1 N1 89.0(3) . . ?
C25 Re1 P1 100.3(3) . . ?
C25 Re1 P2 100.7(3) . . ?
C25 Re1 N1 176.9(3) . . ?
C25 Re1 C24 87.9(4) . . ?
C25 Re1 C26 90.5(3) . . ?
C26 Re1 P1 90.2(2) . . ?
C26 Re1 P2 90.5(2) . . ?
C26 Re1 N1 92.5(3) . . ?
C26 Re1 C24 177.9(3) . . ?
C1 P1 Re1 97.7(2) . . ?
C1 P1 C16 104.5(4) . . ?
C1 P1 C20 103.4(4) . . ?
C16 P1 Re1 117.1(3) . . ?
C16 P1 C20 108.6(3) . . ?
C20 P1 Re1 122.2(3) . . ?
C7 P2 Re1 96.7(2) . . ?
C7 P2 C8 104.0(4) . . ?
C7 P2 C12 104.4(4) . . ?
C8 P2 Re1 120.8(3) . . ?
C12 P2 Re1 118.7(3) . . ?
C12 P2 C8 108.8(4) . . ?
C2 N1 Re1 120.9(4) . . ?
C2 N1 C6 119.5(6) . . ?
C6 N1 Re1 119.5(4) . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P1 112.8(5) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C2 C1 117.9(6) . . ?
N1 C2 C3 121.9(6) . . ?
C3 C2 C1 120.2(7) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 120.1(7) . . ?
N1 C6 C7 118.4(6) . . ?
C5 C6 C7 121.5(6) . . ?
P2 C7 H7A 109.0 . . ?
P2 C7 H7B 109.0 . . ?
C6 C7 P2 112.9(5) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 P2 113.7(6) . . ?
C9 C8 C10 107.0(8) . . ?
C9 C8 C11 110.6(7) . . ?
C10 C8 P2 109.3(5) . . ?
C10 C8 C11 107.2(8) . . ?
C11 C8 P2 108.8(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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 114.5(7) . . ?
C13 C12 C14 108.9(8) . . ?
C14 C12 P2 110.1(6) . . ?
C15 C12 P2 107.0(5) . . ?
C15 C12 C13 106.7(7) . . ?
C15 C12 C14 109.6(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 106.8(5) . . ?
C18 C16 P1 109.3(6) . . ?
C18 C16 C17 110.1(7) . . ?
C19 C16 P1 115.2(6) . . ?
C19 C16 C17 106.8(7) . . ?
C19 C16 C18 108.6(7) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 108.6(6) . . ?
C22 C20 P1 113.2(7) . . ?
C22 C20 C21 111.7(7) . . ?
C22 C20 C23 107.6(7) . . ?
C23 C20 P1 109.2(5) . . ?
C23 C20 C21 106.3(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 Re1 176.6(10) . . ?
O2 C25 Re1 176.0(8) . . ?
O3 C26 Re1 178.3(8) . . ?
F1 P3 F3 178.7(8) . . ?
F2 P3 F1 85.4(6) . . ?
F2 P3 F3 93.4(6) . . ?
F2 P3 F5 92.6(7) . . ?
F4 P3 F1 85.8(7) . . ?
F4 P3 F2 168.1(8) . . ?
F4 P3 F3 95.4(7) . . ?
F4 P3 F5 95.3(6) . . ?
F4 P3 F6 87.8(7) . . ?
F5 P3 F1 90.0(6) . . ?
F5 P3 F3 90.5(7) . . ?
F6 P3 F1 92.1(8) . . ?
F6 P3 F2 84.6(8) . . ?
F6 P3 F3 87.3(8) . . ?
F6 P3 F5 176.3(8) . . ?

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 P1 C1 C2 34.5(5) . . . . ?
Re1 P1 C16 C17 -59.1(7) . . . . ?
Re1 P1 C16 C18 60.0(6) . . . . ?
Re1 P1 C16 C19 -177.5(6) . . . . ?
Re1 P1 C20 C21 -86.7(6) . . . . ?
Re1 P1 C20 C22 148.6(6) . . . . ?
Re1 P1 C20 C23 28.8(8) . . . . ?
Re1 P2 C7 C6 36.6(6) . . . . ?
Re1 P2 C8 C9 147.5(6) . . . . ?
Re1 P2 C8 C10 28.0(8) . . . . ?
Re1 P2 C8 C11 -88.8(6) . . . . ?
Re1 P2 C12 C13 -173.1(6) . . . . ?
Re1 P2 C12 C14 63.9(6) . . . . ?
Re1 P2 C12 C15 -55.1(7) . . . . ?
Re1 N1 C2 C1 3.1(8) . . . . ?
Re1 N1 C2 C3 -178.8(5) . . . . ?
Re1 N1 C6 C5 179.8(6) . . . . ?
Re1 N1 C6 C7 1.6(8) . . . . ?
P1 C1 C2 N1 -28.2(8) . . . . ?
P1 C1 C2 C3 153.7(6) . . . . ?
N1 C2 C3 C4 -0.8(11) . . . . ?
N1 C6 C7 P2 -29.2(9) . . . . ?
C1 P1 C16 C17 47.7(7) . . . . ?
C1 P1 C16 C18 166.8(5) . . . . ?
C1 P1 C16 C19 -70.7(7) . . . . ?
C1 P1 C20 C21 165.0(6) . . . . ?
C1 P1 C20 C22 40.3(7) . . . . ?
C1 P1 C20 C23 -79.5(7) . . . . ?
C1 C2 C3 C4 177.3(7) . . . . ?
C2 N1 C6 C5 1.7(10) . . . . ?
C2 N1 C6 C7 -176.6(6) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C4 C5 C6 N1 -1.1(12) . . . . ?
C4 C5 C6 C7 177.1(8) . . . . ?
C5 C6 C7 P2 152.6(6) . . . . ?
C6 N1 C2 C1 -178.8(6) . . . . ?
C6 N1 C2 C3 -0.7(10) . . . . ?
C7 P2 C8 C9 40.8(8) . . . . ?
C7 P2 C8 C10 -78.7(7) . . . . ?
C7 P2 C8 C11 164.5(6) . . . . ?
C7 P2 C12 C13 -67.0(7) . . . . ?
C7 P2 C12 C14 170.0(6) . . . . ?
C7 P2 C12 C15 51.0(7) . . . . ?
C8 P2 C7 C6 160.7(6) . . . . ?
C8 P2 C12 C13 43.6(8) . . . . ?
C8 P2 C12 C14 -79.5(7) . . . . ?
C8 P2 C12 C15 161.5(6) . . . . ?
C12 P2 C7 C6 -85.3(6) . . . . ?
C12 P2 C8 C9 -70.1(8) . . . . ?
C12 P2 C8 C10 170.4(7) . . . . ?
C12 P2 C8 C11 53.6(7) . . . . ?
C16 P1 C1 C2 -86.1(6) . . . . ?
C16 P1 C20 C21 54.4(7) . . . . ?
C16 P1 C20 C22 -70.3(7) . . . . ?
C16 P1 C20 C23 169.9(7) . . . . ?
C20 P1 C1 C2 160.3(5) . . . . ?
C20 P1 C16 C17 157.5(6) . . . . ?
C20 P1 C16 C18 -83.4(6) . . . . ?
C20 P1 C16 C19 39.1(8) . . . . ?

_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 5.009
_oxdiff_exptl_absorpt_empirical_full_min 0.252
####################################################################### 
# 
# 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_ra061222_mo_auto
_database_code_depnum_ccdc_archive 'CCDC 2307674'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Tc(CO)3Cl(terPy)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H11 Cl N3 O3 Tc'
_chemical_formula_sum            'C18 H11 Cl N3 O3 Tc'
_chemical_formula_weight         450.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H11 N3 O3 Cl1 Tc1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.6643(3)
_cell_length_b                   7.04490(10)
_cell_length_c                   29.6513(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.168(2)
_cell_angle_gamma                90
_cell_volume                     3402.81(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18664
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      29.6630
_cell_measurement_theta_min      2.4910
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       palte
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -1 -25 0.1429
-11 9 7 0.1695
-7 -6 -27 0.1640
10 -9 -8 0.2252
16 0 24 0.1108
8 6 27 0.1611
-1 0 41 0.0450
1 0 -41 0.0514
0 -1 -41 0.0546
3 0 -42 0.0578

_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.5401 -0.5673 -24.7242 -0.3081 0.1498 0.9395
-10.6777 8.8157 7.1634 -0.8924 0.4237 -0.1554
-6.7491 -6.3298 -26.6982 0.3160 -0.1470 0.9373
10.3200 -8.8723 -7.8465 0.8885 -0.4218 0.1808
15.8215 0.2277 24.2538 0.3395 -0.1647 -0.9261
7.6094 5.9649 27.0270 -0.2697 0.1249 -0.9548
-0.6925 0.3687 41.0916 0.2669 0.5671 -0.7792
1.4876 -0.1513 -41.3490 -0.2802 -0.5950 0.7533
-0.3337 -0.6481 -40.6612 -0.2490 -0.5298 0.8107
2.9930 0.2630 -41.6528 -0.3044 -0.6454 0.7006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(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 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   5.00   0.50    1.54    --  -16.37  95.00-124.00   52
  2  ω     -9.00  17.00   0.50    1.54    --  -16.37 -95.00 124.00   52
  3  ω    -31.00  64.00   0.50    1.54    --   17.15 -95.00 124.00  190
  4  ω    -14.00  14.00   0.50    1.54    --  -16.37 -57.00 -30.00   56
  5  ω    -14.00  14.00   0.50    1.54    --  -16.37 -57.00 -60.00   56
  6  ω    -40.00  22.00   0.50    1.54    --   17.15 -38.00-150.00  124
  7  ω    -37.00   0.00   0.50    1.54    --   17.15 -38.00   0.00   74
  8  ω    -14.00  15.00   0.50    1.54    --   17.15  57.00 -60.00   58
  9  ω    -14.00  15.00   0.50    1.54    --   17.15  57.00  60.00   58
 10  ω     -7.00  18.00   0.50    1.54    --   17.15 -95.00 124.00   50
 11  ω    -32.00   7.00   0.50    1.54    --  -16.37 -38.00 -90.00   78
 12  ω    -15.00  10.00   0.50    1.54    --  -16.37 -57.00-180.00   50
 13  ω    -33.00  -3.00   0.50    1.54    --  -16.37  77.00   0.00   60
 14  ω    -42.00 -15.00   0.50    1.54    --  -16.37  77.00 -30.00   54
 15  ω     70.00 100.00   0.50    1.54    --   17.15 178.00-180.00   60
 16  ω     16.00  66.00   0.50    1.54    --   17.15 -99.00 -30.00  100
 17  ω      0.00  25.00   0.50    1.54    --   17.15 -77.00 120.00   50
 18  ω    -25.00  33.00   0.50    1.54    --   17.15  38.00-150.00  116
 19  ω    -14.00  11.00   0.50    1.54    --   17.15  57.00 120.00   50
 20  ω    -10.00  15.00   0.50    1.54    --   17.15  57.00  30.00   50
 21  ω    -14.00  11.00   0.50    1.54    --   17.15  57.00-180.00   50
;
_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      0.0112718000
_diffrn_orient_matrix_UB_12      -0.0936864000
_diffrn_orient_matrix_UB_13      0.0075257000
_diffrn_orient_matrix_UB_21      -0.0307708000
_diffrn_orient_matrix_UB_22      0.0000026000
_diffrn_orient_matrix_UB_23      0.0132826000
_diffrn_orient_matrix_UB_31      -0.0286983000
_diffrn_orient_matrix_UB_32      -0.0368516000
_diffrn_orient_matrix_UB_33      -0.0191155000
_diffrn_oxdiff_digest_frames     
;
01abb5817a32f1b6ada6e4039b5f7b2395014884cdb
;
_diffrn_oxdiff_digest_hkl        
;
01f13a22f407ccf34403ecf996d46b1a9cfe18
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4032
_reflns_number_total             4254
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.069
_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)+(0.0202P)²+4.0550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_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
Tc1 Tc 0.40477(2) 0.39809(2) 0.59843(2) 0.01760(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40195(2) 0.67304(5) 0.65160(2) 0.02468(8) Uani 1 1 d . . . . .
N1 N 0.52971(7) 0.35133(18) 0.63689(4) 0.0195(2) Uani 1 1 d . . . . .
N2 N 0.39091(7) 0.23105(18) 0.66053(4) 0.0188(2) Uani 1 1 d . . . . .
N3 N 0.17436(8) 0.1842(2) 0.64339(5) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.59830(9) 0.3855(2) 0.62121(6) 0.0237(3) Uani 1 1 d . . . . .
H1 H 0.593337 0.436375 0.591067 0.028 Uiso 1 1 calc R . . . .
C2 C 0.67603(9) 0.3494(2) 0.64736(6) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.723483 0.377813 0.635619 0.031 Uiso 1 1 calc R . . . .
C3 C 0.68335(9) 0.2719(2) 0.69058(6) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.736006 0.243411 0.708815 0.033 Uiso 1 1 calc R . . . .
C4 C 0.61335(9) 0.2356(2) 0.70730(6) 0.0261(3) Uani 1 1 d . . . . .
H4 H 0.617286 0.181760 0.737063 0.031 Uiso 1 1 calc R . . . .
C5 C 0.53701(9) 0.2794(2) 0.67978(5) 0.0205(3) Uani 1 1 d . . . . .
C6 C 0.45946(9) 0.2418(2) 0.69471(5) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.45741(10) 0.2201(2) 0.74100(5) 0.0255(3) Uani 1 1 d . . . . .
H7 H 0.506279 0.231068 0.764077 0.031 Uiso 1 1 calc R . . . .
C8 C 0.38321(10) 0.1823(2) 0.75301(5) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.379421 0.175481 0.784492 0.033 Uiso 1 1 calc R . . . .
C9 C 0.31464(10) 0.1547(2) 0.71817(5) 0.0254(3) Uani 1 1 d . . . . .
H9 H 0.263758 0.120681 0.725562 0.030 Uiso 1 1 calc R . . . .
C10 C 0.32020(9) 0.1766(2) 0.67234(5) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.24754(9) 0.1296(2) 0.63550(5) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.25603(9) 0.0219(2) 0.59749(5) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.308525 -0.021155 0.594209 0.028 Uiso 1 1 calc R . . . .
C13 C 0.18656(10) -0.0213(2) 0.56460(6) 0.0284(3) Uani 1 1 d . . . . .
H13 H 0.190437 -0.092323 0.537919 0.034 Uiso 1 1 calc R . . . .
C14 C 0.11094(10) 0.0413(3) 0.57132(6) 0.0317(4) Uani 1 1 d . . . . .
H14 H 0.062282 0.017524 0.548822 0.038 Uiso 1 1 calc R . . . .
C15 C 0.10781(10) 0.1386(3) 0.61122(6) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.055533 0.175437 0.616223 0.037 Uiso 1 1 calc R . . . .
C20 C 0.29177(10) 0.4366(2) 0.56842(5) 0.0232(3) Uani 1 1 d . . . . .
O20 O 0.22538(7) 0.4635(2) 0.54958(4) 0.0343(3) Uani 1 1 d . . . . .
C30 C 0.40834(9) 0.1861(2) 0.55984(5) 0.0230(3) Uani 1 1 d . . . . .
O30 O 0.40952(8) 0.05829(19) 0.53610(4) 0.0356(3) Uani 1 1 d . . . . .
C40 C 0.43065(9) 0.5554(2) 0.55089(5) 0.0239(3) Uani 1 1 d . . . . .
O40 O 0.44561(8) 0.64502(19) 0.52159(4) 0.0365(3) 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
Tc1 Cl1 2.5040(4) . ?
Tc1 N1 2.1779(12) . ?
Tc1 N2 2.2378(12) . ?
Tc1 C20 1.9248(16) . ?
Tc1 C30 1.8901(16) . ?
Tc1 C40 1.9124(16) . ?
N1 C1 1.344(2) . ?
N1 C5 1.3504(19) . ?
N2 C6 1.3601(18) . ?
N2 C10 1.3536(19) . ?
N3 C11 1.346(2) . ?
N3 C15 1.341(2) . ?
C1 C2 1.386(2) . ?
C2 C3 1.375(2) . ?
C3 C4 1.384(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.476(2) . ?
C6 C7 1.388(2) . ?
C7 C8 1.383(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.487(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.381(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.378(3) . ?
C20 O20 1.1453(19) . ?
C30 O30 1.146(2) . ?
C40 O40 1.143(2) . ?

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
N1 Tc1 Cl1 85.99(3) . . ?
N1 Tc1 N2 75.09(5) . . ?
N2 Tc1 Cl1 82.53(3) . . ?
C20 Tc1 Cl1 92.03(5) . . ?
C20 Tc1 N1 175.97(5) . . ?
C20 Tc1 N2 101.19(6) . . ?
C30 Tc1 Cl1 178.29(5) . . ?
C30 Tc1 N1 92.80(5) . . ?
C30 Tc1 N2 96.00(6) . . ?
C30 Tc1 C20 89.10(6) . . ?
C30 Tc1 C40 88.32(7) . . ?
C40 Tc1 Cl1 93.03(5) . . ?
C40 Tc1 N1 97.72(6) . . ?
C40 Tc1 N2 171.74(6) . . ?
C40 Tc1 C20 85.88(7) . . ?
C1 N1 Tc1 125.50(10) . . ?
C1 N1 C5 118.62(13) . . ?
C5 N1 Tc1 115.86(10) . . ?
C6 N2 Tc1 111.57(10) . . ?
C10 N2 Tc1 127.47(10) . . ?
C10 N2 C6 117.59(12) . . ?
C15 N3 C11 116.86(15) . . ?
N1 C1 C2 122.43(15) . . ?
C3 C2 C1 118.91(15) . . ?
C2 C3 C4 119.44(14) . . ?
C3 C4 C5 118.93(15) . . ?
N1 C5 C4 121.63(14) . . ?
N1 C5 C6 116.05(12) . . ?
C4 C5 C6 122.27(14) . . ?
N2 C6 C5 115.95(13) . . ?
N2 C6 C7 122.60(14) . . ?
C7 C6 C5 121.46(13) . . ?
C8 C7 C6 119.04(14) . . ?
C7 C8 C9 118.52(14) . . ?
C8 C9 C10 119.97(15) . . ?
N2 C10 C9 121.71(14) . . ?
N2 C10 C11 119.43(13) . . ?
C9 C10 C11 118.79(14) . . ?
N3 C11 C10 115.84(14) . . ?
N3 C11 C12 123.22(14) . . ?
C12 C11 C10 120.73(13) . . ?
C13 C12 C11 118.62(15) . . ?
C12 C13 C14 118.68(16) . . ?
C15 C14 C13 118.74(15) . . ?
N3 C15 C14 123.70(15) . . ?
O20 C20 Tc1 177.76(15) . . ?
O30 C30 Tc1 179.10(15) . . ?
O40 C40 Tc1 177.99(15) . . ?

_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.907
####################################################################### 
# 
# 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_mlb-fs1-013_tc_auto
_database_code_depnum_ccdc_archive 'CCDC 2307672'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H43 N O3 P2 Tc, 0.6(F6 P), 0.4(Cl)'
_chemical_formula_sum            'C26 H43 Cl0.40 F3.60 N O3 P2.60 Tc'
_chemical_formula_weight         678.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H43 F6 N1 O3 P3 Tc1'
_chemical_oxdiff_usercomment     Pilatus
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc 0.0057 3.0049 '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                   8.38590(10)
_cell_length_b                   12.89050(10)
_cell_length_c                   15.67840(10)
_cell_angle_alpha                106.0060(10)
_cell_angle_beta                 103.6810(10)
_cell_angle_gamma                92.6590(10)
_cell_volume                     1571.54(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48946
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      78.8830
_cell_measurement_theta_min      2.9870
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    5.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 7 0.0383
0 5 -9 0.0302
-3 -2 10 0.0466
-3 7 -2 0.0190
3 -7 2 0.0209
0 -5 9 0.0433
-3 -4 -4 0.0735
3 7 -3 0.0569
0 -4 -7 0.0691
-3 4 7 0.0346
4 -3 -7 0.0468
-5 5 1 0.0282
5 -4 2 0.0285
-5 -2 5 0.0412
1 6 3 0.0343
-2 7 2 0.0244
-3 7 0 0.0170
-3 6 -5 0.0230
2 -3 8 0.0374
0 2 8 0.0353
-5 -2 4 0.0454
-2 -7 6 0.0393

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.6061 0.6160 6.8116 0.4513 0.7364 0.5041
-0.3348 4.9577 -9.1796 -0.1112 -0.1797 -0.9774
-3.0109 -2.1106 9.5625 -0.5330 0.3273 0.7803
-3.3084 6.8237 -1.7552 -0.6871 0.4197 -0.5931
3.1743 -6.9252 2.1912 0.6634 -0.4052 0.6290
0.4770 -4.7157 9.2074 0.1336 0.2163 0.9671
-3.1731 -3.5871 -3.6157 -0.5195 -0.8486 -0.0997
2.8802 6.8204 -2.6321 0.4340 0.7072 -0.5581
0.0775 -3.5421 -7.3569 0.0744 -0.9429 -0.3247
-2.6720 3.5199 7.3380 -0.5434 0.7903 0.2831
3.5889 -3.3439 -6.6941 0.7058 -0.6694 -0.2318
-4.5547 4.9003 0.5471 -0.8907 0.3144 -0.3282
4.5218 -4.1815 2.2883 0.8702 -0.0216 0.4923
-4.9996 -2.4665 5.1407 -0.8802 -0.1630 0.4457
1.1969 6.0243 3.4385 0.1296 0.9873 -0.0919
-1.8953 7.4059 1.5980 -0.4451 0.8201 -0.3597
-3.4035 6.7252 0.0610 -0.7061 0.5421 -0.4555
-2.8694 6.3098 -4.9675 -0.5952 0.1437 -0.7906
2.3151 -3.1985 7.8689 0.4481 0.3848 0.8069
0.3762 2.3831 8.0136 0.0221 0.8928 0.4500
-5.1466 -2.3272 3.6583 -0.9061 -0.2694 0.3262
-2.0394 -7.3044 5.9180 -0.2811 -0.4610 0.8417

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.239
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  13.00   0.50    0.80    --  -52.03  62.00 -19.00  136
  2  ω   -119.00 -39.00   0.50    0.80    --  -52.03 -62.00-157.00  160
  3  ω     47.00  99.00   0.50    0.80    --   52.03  62.00 -19.00  104
  4  ω     -2.00  52.00   0.50    0.80    --   52.03 -62.00-157.00  108
  5  ω    -83.00 -58.00   0.50    3.20    --  -86.25  62.00 -19.00   50
  6  ω   -114.00 -89.00   0.50    3.20    --  -86.25 -62.00-157.00   50
  7  ω     40.00  71.00   0.50    3.20    --  107.75 -62.00-157.00   62
  8  ω    110.00 169.00   0.50    3.20    --  107.75  62.00 -19.00  118
  9  ω    -58.00 -13.00   0.50    0.80    --  -52.03 125.00 -30.00   90
 10  ω   -124.00 -98.00   0.50    0.80    --  -52.03 -57.00  30.00   52
 11  ω   -125.00 -95.00   0.50    0.80    --  -52.03 -57.00  60.00   60
 12  ω   -123.00 -94.00   0.50    0.80    --  -52.03 -57.00 120.00   58
 13  ω   -124.00 -94.00   0.50    0.80    --  -52.03 -57.00 -60.00   60
 14  ω     59.00  84.00   0.50    0.80    --   52.03 -99.00  30.00   50
 15  ω     44.00  98.00   0.50    0.80    --   52.03-125.00-120.00  108
 16  ω   -135.00-109.00   0.50    3.20    --  -86.25 -61.00 -60.00   52
 17  ω     72.00 106.00   0.50    3.20    --  107.75 -94.00 120.00   68
 18  ω     65.00  91.00   0.50    3.20    --  107.75 -77.00 120.00   52
 19  ω     95.00 161.00   0.50    3.20    --  107.75  45.00 -60.00  132
 20  ω    114.00 176.00   0.50    3.20    --  107.75  77.00  30.00  124
 21  ω     38.00  69.00   0.50    3.20    --  107.75 -94.00   0.00   62
 22  ω     75.00 106.00   0.50    3.20    --  107.75 -94.00   0.00   62
 23  ω     35.00 109.00   0.50    3.20    --  107.75-111.00   0.00  148
 24  ω     80.00 106.00   0.50    3.20    --  107.75-111.00-150.00   52
 25  ω     74.00 109.00   0.50    3.20    --  107.75-111.00 120.00   70
 26  ω     39.00  75.00   0.50    3.20    --  107.75-111.00-150.00   72
 27  ω    133.00 171.00   0.50    3.20    --  107.75  61.00 -90.00   76
 28  ω     76.00 109.00   0.50    3.20    --  107.75-111.00-180.00   66
 29  ω     93.00 135.00   0.50    3.20    --  107.75  61.00 -60.00   84
 30  ω    146.00 178.00   0.50    3.20    --  107.75  61.00 -60.00   64
 31  ω     45.00  71.00   0.50    3.20    --  107.75 -30.00-180.00   52
 32  ω    101.00 126.00   0.50    3.20    --  107.75 -77.00 120.00   50
 33  ω     38.00  89.00   0.50    3.20    --  107.75 -61.00-180.00  102
 34  ω     73.00  99.00   0.50    3.20    --  107.75 178.00  30.00   52
 35  ω    104.00 155.00   0.50    3.20    --  107.75 111.00  30.00  102
 36  ω     84.00 119.00   0.50    3.20    --  107.75 -45.00  60.00   70
 37  ω     31.00  56.00   0.50    3.20    --  107.75 -94.00-120.00   50
 38  ω     78.00 103.00   0.50    3.20    --  107.75 -94.00-120.00   50
 39  ω     61.00 118.00   0.50    3.20    --  107.75 -30.00  30.00  114
 40  ω     46.00  75.00   0.50    3.20    --  107.75-111.00 -60.00   58
 41  ω    128.00 176.00   0.50    3.20    --  107.75  55.00-100.61   96
 42  ω     95.00 120.00   0.50    3.20    --  107.75 -61.00 -30.00   50
 43  ω     83.00 109.00   0.50    3.20    --  107.75-111.00  90.00   52
 44  ω     53.00  78.00   0.50    3.20    --  107.75 -61.00 -30.00   50
 45  ω     84.00 109.00   0.50    3.20    --  107.75-111.00 -60.00   50
 46  ω     64.00 106.00   0.50    3.20    --  107.75-111.00 -30.00   84
 47  ω     32.00 118.00   0.50    3.20    --  107.75 -45.00   0.00  172
 48  ω     35.00  85.00   0.50    3.20    --  107.75 -77.00   0.00  100
 49  ω    146.00 178.00   0.50    3.20    --  107.75  30.00 150.00   64
 50  ω    140.00 172.00   0.50    3.20    --  107.75 111.00-120.00   64
 51  ω    130.00 173.00   0.50    3.20    --  107.75  15.00-180.00   86
 52  ω     64.00 138.00   0.50    3.20    --  107.75 178.00-180.00  148
 53  ω     94.00 144.00   0.50    3.20    --  107.75  48.00  32.35  100
 54  ω     36.00  67.00   0.50    3.20    --  107.75-111.00  90.00   62
 55  ω    101.00 173.00   0.50    3.20    --  107.75  77.00   0.00  144
 56  ω     95.00 120.00   0.50    3.20    --  107.75 -30.00-180.00   50
 57  ω     64.00  94.00   0.50    3.20    --  107.75 -15.00 -90.00   60
 58  ω     41.00  67.00   0.50    3.20    --  107.75-111.00-120.00   52
 59  ω     84.00 109.00   0.50    3.20    --  107.75-111.00-120.00   50
 60  ω     61.00  88.00   0.50    3.20    --  107.75   0.00 -30.00   54
 61  ω    140.00 166.00   0.50    3.20    --  107.75   0.00 -30.00   52
 62  ω     75.00 106.00   0.50    3.20    --  107.75 -94.00-180.00   62
 63  ω     56.00  82.00   0.50    3.20    --  107.75 -94.00-150.00   52
 64  ω    145.00 170.00   0.50    3.20    --  107.75  15.00  60.00   50
 65  ω     93.00 119.00   0.50    3.20    --  107.75 178.00 -90.00   52
 66  ω     64.00 108.00   0.50    3.20    --  107.75-111.00  60.00   88
 67  ω     91.00 116.00   0.50    3.20    --  107.75 -58.00 100.69   50
 68  ω     72.00  98.00   0.50    3.20    --  107.75 -50.00 -66.08   52
 69  ω     34.00  60.00   0.50    3.20    --  107.75 -38.00   9.15   52
 70  ω     71.00  99.00   0.50    3.20    --  107.75 -38.00   9.15   56
 71  ω     82.00 123.00   0.50    3.20    --  107.75 -77.00-150.00   82
 72  ω     52.00  78.00   0.50    3.20    --  107.75 -77.00 -90.00   52
 73  ω     91.00 129.00   0.50    3.20    --  107.75 -77.00 -90.00   76
 74  ω     97.00 122.00   0.50    3.20    --  107.75 -86.00 151.16   50
 75  ω     33.00  84.00   0.50    3.20    --  107.75 -86.00-109.06  102
 76  ω    103.00 129.00   0.50    3.20    --  107.75 -86.00-109.06   52
 77  ω     63.00 115.00   0.50    3.20    --  107.75 178.00-120.00  104
 78  ω   -121.00 -72.00   0.50    3.20    --  -86.25 -62.00-157.00   98
 79  ω    -70.00 -45.00   0.50    0.80    --   10.00 173.00  41.45   50
 80  ω    -32.00  -7.00   0.50    0.80    --  -26.00 -71.00 135.44   50
 81  ω    -31.00  -6.00   0.50    0.80    --  -26.00 -72.00 -34.07   50
 82  ω      6.00  31.00   0.50    0.80    --   26.00  71.00   8.66   50
 83  ω    -37.00 -12.00   0.50    0.80    --  -30.00 -67.00 172.77   50
 84  ω     13.00  38.00   0.50    0.80    --   30.00  63.00  79.74   50
 85  ω    -44.00 -19.00   0.50    0.80    --  -34.00 -63.00 113.42   50
 86  ω    -50.00 -25.00   0.50    0.80    --  -38.00 -60.00 121.58   50
 87  ω     22.00  47.00   0.50    0.80    --   38.00  61.00 103.64   50
 88  ω     23.00  48.00   0.50    0.80    --   38.00  59.00 142.22   50
 89  ω     22.00  47.00   0.50    0.80    --   38.00  60.00-143.98   50
 90  ω     22.00  47.00   0.50    0.80    --   38.00  60.00-166.13   50
 91  ω    -95.00 -41.00   0.50    0.80    --  -42.00 157.00 -50.77  108
 92  ω    -64.00 -37.00   0.50    0.80    --  -52.03 -56.00-132.99   54
 93  ω     54.00  79.00   0.50    0.80    --   52.03  19.00   0.00   50
 94  ω    -78.00 -45.00   0.50    0.80    --  -58.00 -54.00  39.36   66
 95  ω    -80.00 -46.00   0.50    0.80    --  -58.00 -56.00 -46.22   68
 96  ω    -78.00 -43.00   0.50    0.80    --  -58.00 -56.00 -68.60   70
 97  ω    -81.00 -43.00   0.50    0.80    --  -58.00 -56.00 -98.80   76
 98  ω     43.00  85.00   0.50    0.80    --   58.00  56.00-137.40   84
 99  ω     46.00  72.00   0.50    0.80    --   58.00  55.00  77.86   52
100  ω    -74.00 -48.00   0.50    0.80    --  -62.00 -54.00 110.73   52
101  ω    -76.00 -51.00   0.50    0.80    --  -66.00 -55.00  43.45   50
102  ω   -137.00-112.00   0.50    0.80    --  -66.00 -55.00  43.45   50
103  ω    -77.00 -51.00   0.50    0.80    --  -66.00 -55.00  87.72   52
104  ω    -78.00 -52.00   0.50    0.80    --  -66.00 -54.00 -13.48   52
105  ω    -82.00 -56.00   0.50    0.80    --  -70.00 -53.00  15.46   52
106  ω    -80.00 -55.00   0.50    0.80    --  -70.00 -56.00 -25.70   50
107  ω    -87.00 -61.00   0.50    0.80    --  -74.00 -50.00-148.23   52
108  ω    -84.00 -59.00   0.50    0.80    --  -74.00 -56.00 143.67   50
109  ω    -86.00 -60.00   0.50    0.80    --  -74.00 -52.00  82.64   52
110  ω    -93.00 -64.00   0.50    0.80    --  -78.00 -56.00  80.70   58
111  ω    -90.00 -64.00   0.50    0.80    --  -78.00 -56.00-159.02   52
112  ω    -89.00 -64.00   0.50    0.80    --  -78.00 -53.00   8.14   50
113  ω   -134.00-108.00   0.50    0.80    --  -78.00 -53.00   8.14   52
114  ω    -91.00 -65.00   0.50    0.80    --  -78.00 -56.00 -27.39   52
115  ω    -92.00 -66.00   0.50    0.80    --  -78.00 -50.00  47.41   52
116  ω   -101.00 -75.00   0.50    3.20    --  -86.25 -51.00 169.16   52
117  ω    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00-103.98   50
118  ω    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00 -47.25   50
119  ω    -97.00 -72.00   0.50    3.20    --  -86.25 -52.00 -69.54   50
120  ω    -98.00 -72.00   0.50    3.20    --  -86.25 -54.00 -78.62   52
121  ω    -98.00 -72.00   0.50    3.20    --  -86.25 -53.00-118.44   52
122  ω    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00 133.08   50
123  ω    -98.00 -72.00   0.50    3.20    --  -86.25 -55.00 119.78   52
124  ω   -102.00 -77.00   0.50    3.20    --  -86.25 -56.00   7.02   50
125  ω    -97.00 -72.00   0.50    3.20    --  -86.25 -52.00  42.35   50
126  ω   -100.00 -74.00   0.50    3.20    --  -86.25 -55.00 155.92   52
127  ω    -99.00 -73.00   0.50    3.20    --  -86.25 -55.00-135.76   52
128  ω   -102.00 -76.00   0.50    3.20    --  -86.25 -55.00 -86.11   52
129  ω   -102.00 -77.00   0.50    3.20    --  -86.25 -56.00  -4.42   50
130  ω   -138.00-112.00   0.50    3.20    --  -86.25 -56.00  -4.42   52
131  ω    -97.00 -72.00   0.50    3.20    --  -86.25 -55.00  93.79   50
132  ω    122.00 148.00   0.50    3.20    --  107.75  77.00  90.00   52
133  ω    150.00 177.00   0.50    3.20    --  107.75  61.00-180.00   54
134  ω     93.00 126.00   0.50    3.20    --  107.75  61.00 120.00   66
135  ω     92.00 117.00   0.50    3.20    --  107.75  61.00-180.00   50
136  ω     93.00 127.00   0.50    3.20    --  107.75  61.00   0.00   68
137  ω     92.00 118.00   0.50    3.20    --  107.75  61.00 -30.00   52
138  ω     86.00 113.00   0.50    3.20    --  107.75 -45.00 -90.00   54
139  ω     48.00  74.00   0.50    3.20    --  107.75 -45.00 -90.00   52
140  ω    153.00 178.00   0.50    3.20    --  107.75  61.00 150.00   50
141  ω     99.00 124.00   0.50    3.20    --  107.75  45.00  60.00   50
142  ω     92.00 128.00   0.50    3.20    --  107.75  61.00 150.00   72
143  ω    125.00 153.00   0.50    3.20    --  107.75  45.00 120.00   56
144  ω    126.00 171.00   0.50    3.20    --  107.75  61.00-150.00   90
145  ω    148.00 173.00   0.50    3.20    --  107.75  45.00-180.00   50
146  ω    104.00 143.00   0.50    3.20    --  107.75  45.00 150.00   78
147  ω     97.00 123.00   0.50    3.20    --  107.75  45.00 120.00   52
148  ω     92.00 118.00   0.50    3.20    --  107.75  61.00-150.00   52
149  ω     98.00 148.00   0.50    3.20    --  107.75  61.00  30.00  100
150  ω    138.00 164.00   0.50    3.20    --  107.75  61.00  60.00   52
151  ω     95.00 127.00   0.50    3.20    --  107.75  45.00-180.00   64
152  ω    142.00 167.00   0.50    3.20    --  107.75  45.00 -30.00   50
153  ω     92.00 125.00   0.50    3.20    --  107.75  61.00  60.00   66
154  ω     95.00 126.00   0.50    3.20    --  107.75  45.00 -30.00   62
155  ω     92.00 137.00   0.50    3.20    --  107.75  61.00-164.07   90
156  ω     94.00 145.00   0.50    3.20    --  107.75  61.00-120.00  102
157  ω     94.00 129.00   0.50    3.20    --  107.75  61.00  90.00   70
158  ω     97.00 130.00   0.50    3.20    --  107.75  45.00   0.00   66
159  ω    116.00 142.00   0.50    3.20    --  107.75 111.00  60.00   52
160  ω     92.00 122.00   0.50    3.20    --  107.75  61.00 -90.00   60
161  ω    134.00 167.00   0.50    3.20    --  107.75  45.00  90.00   66
162  ω     95.00 121.00   0.50    3.20    --  107.75  45.00  90.00   52
163  ω    104.00 143.00   0.50    3.20    --  107.75  45.00-120.00   78
164  ω    132.00 159.00   0.50    3.20    --  107.75  61.00 120.00   54
165  ω    129.00 172.00   0.50    3.20    --  107.75  61.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1808975000
_diffrn_orient_matrix_UB_12      -0.0134336000
_diffrn_orient_matrix_UB_13      -0.0017416000
_diffrn_orient_matrix_UB_21      0.0573311000
_diffrn_orient_matrix_UB_22      0.1089349000
_diffrn_orient_matrix_UB_23      0.0763192000
_diffrn_orient_matrix_UB_31      0.0160070000
_diffrn_orient_matrix_UB_32      -0.0602923000
_diffrn_orient_matrix_UB_33      0.0733306000
_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                6637
_reflns_number_total             6773
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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         2.831
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²+4.4406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 P3-F4 \\sim P3-F1
 with sigma of 0.005
2. Rigid body (RIGU) restrains
 P3, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: P3(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6) F6(0.6) Cl1(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_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
Tc1 Tc 0.50760(3) 0.80385(2) 0.29938(2) 0.02461(13) Uani 1 1 d . . . . .
P1 P 0.37994(13) 0.90824(8) 0.19708(7) 0.0279(2) Uani 1 1 d . . . . .
P2 P 0.66873(12) 0.67013(8) 0.35358(7) 0.0253(2) Uani 1 1 d . . . . .
O1 O 0.1904(5) 0.6369(4) 0.2198(4) 0.0673(14) Uani 1 1 d . . . . .
O2 O 0.3717(6) 0.8979(4) 0.4658(3) 0.0634(12) Uani 1 1 d . . . . .
O3 O 0.8166(5) 0.9773(3) 0.3798(3) 0.0498(9) Uani 1 1 d . . . . .
N1 N 0.5924(4) 0.7261(3) 0.1765(2) 0.0256(7) Uani 1 1 d . . . . .
C1 C 0.3679(6) 0.8028(4) 0.0884(3) 0.0359(9) Uani 1 1 d . . . . .
H1A H 0.264823 0.752810 0.071814 0.043 Uiso 1 1 calc R U . . .
H1B H 0.362397 0.837808 0.039086 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5139(5) 0.7375(4) 0.0934(3) 0.0306(8) Uani 1 1 d . . . . .
C3 C 0.5641(6) 0.6881(4) 0.0150(3) 0.0390(10) Uani 1 1 d . . . . .
H3 H 0.510388 0.697952 -0.042296 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6918(6) 0.6246(4) 0.0205(3) 0.0393(10) Uani 1 1 d . . . . .
H4 H 0.728064 0.591641 -0.032606 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7666(6) 0.6095(4) 0.1041(3) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.851392 0.563323 0.108546 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7164(5) 0.6624(3) 0.1813(3) 0.0274(8) Uani 1 1 d . . . . .
C7 C 0.8042(5) 0.6536(4) 0.2746(3) 0.0302(8) Uani 1 1 d . . . . .
H7A H 0.900972 0.710044 0.302118 0.036 Uiso 1 1 calc R U . . .
H7B H 0.845325 0.581747 0.267004 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5566(6) 0.5296(3) 0.3275(3) 0.0339(9) Uani 1 1 d . . . . .
C9 C 0.4119(7) 0.5390(4) 0.3727(4) 0.0441(11) Uani 1 1 d . . . . .
H9A H 0.454167 0.549380 0.438712 0.066 Uiso 1 1 calc R U . . .
H9B H 0.334085 0.472383 0.344999 0.066 Uiso 1 1 calc R U . . .
H9C H 0.355137 0.601293 0.363239 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4946(7) 0.4838(4) 0.2222(3) 0.0403(10) Uani 1 1 d . . . . .
H10A H 0.437846 0.538032 0.197337 0.060 Uiso 1 1 calc R U . . .
H10B H 0.417634 0.417689 0.206250 0.060 Uiso 1 1 calc R U . . .
H10C H 0.588760 0.466548 0.196087 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6629(8) 0.4465(4) 0.3598(4) 0.0465(12) Uani 1 1 d . . . . .
H11A H 0.759631 0.442138 0.334554 0.070 Uiso 1 1 calc R U . . .
H11B H 0.597304 0.374975 0.338223 0.070 Uiso 1 1 calc R U . . .
H11C H 0.699487 0.469523 0.427024 0.070 Uiso 1 1 calc R U . . .
C12 C 0.8201(6) 0.7064(4) 0.4710(3) 0.0366(10) Uani 1 1 d . . . . .
C13 C 0.7280(8) 0.6924(5) 0.5413(3) 0.0487(13) Uani 1 1 d . . . . .
H13A H 0.633036 0.733980 0.537756 0.073 Uiso 1 1 calc R U . . .
H13B H 0.802732 0.718875 0.603203 0.073 Uiso 1 1 calc R U . . .
H13C H 0.689369 0.615255 0.528024 0.073 Uiso 1 1 calc R U . . .
C14 C 0.9676(7) 0.6398(5) 0.4729(4) 0.0511(13) Uani 1 1 d . . . . .
H14A H 0.927015 0.562230 0.446987 0.077 Uiso 1 1 calc R U . . .
H14B H 1.033198 0.654162 0.536516 0.077 Uiso 1 1 calc R U . . .
H14C H 1.036726 0.660636 0.436492 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8922(7) 0.8260(4) 0.5008(4) 0.0444(11) Uani 1 1 d . . . . .
H15A H 0.967189 0.844492 0.562578 0.067 Uiso 1 1 calc R U . . .
H15B H 0.802310 0.871880 0.501401 0.067 Uiso 1 1 calc R U . . .
H15C H 0.953283 0.838064 0.457629 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1600(6) 0.9396(4) 0.1894(3) 0.0362(9) Uani 1 1 d . . . . .
C17 C 0.0623(6) 0.8507(5) 0.2101(5) 0.0542(14) Uani 1 1 d . . . . .
H17A H 0.056556 0.781265 0.163146 0.081 Uiso 1 1 calc R U . . .
H17B H -0.049723 0.869324 0.209741 0.081 Uiso 1 1 calc R U . . .
H17C H 0.117554 0.844342 0.270641 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0685(7) 0.9452(6) 0.0939(4) 0.0537(15) Uani 1 1 d . . . . .
H18A H 0.122735 1.005354 0.080160 0.081 Uiso 1 1 calc R U . . .
H18B H -0.046453 0.957022 0.092873 0.081 Uiso 1 1 calc R U . . .
H18C H 0.070793 0.876714 0.047623 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1615(7) 1.0470(4) 0.2625(4) 0.0439(11) Uani 1 1 d . . . . .
H19A H 0.236918 1.047565 0.320939 0.066 Uiso 1 1 calc R U . . .
H19B H 0.049770 1.054501 0.270519 0.066 Uiso 1 1 calc R U . . .
H19C H 0.198854 1.107715 0.242910 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5066(6) 1.0304(4) 0.1909(4) 0.0379(10) Uani 1 1 d . . . . .
C21 C 0.6624(6) 0.9890(4) 0.1643(4) 0.0408(11) Uani 1 1 d . . . . .
H21A H 0.714865 0.948536 0.205650 0.061 Uiso 1 1 calc R U . . .
H21B H 0.739957 1.051021 0.169281 0.061 Uiso 1 1 calc R U . . .
H21C H 0.631638 0.941236 0.100869 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5556(7) 1.1193(4) 0.2845(4) 0.0484(12) Uani 1 1 d . . . . .
H22A H 0.465650 1.164650 0.289865 0.073 Uiso 1 1 calc R U . . .
H22B H 0.656042 1.164642 0.288879 0.073 Uiso 1 1 calc R U . . .
H22C H 0.576059 1.085271 0.334111 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4211(8) 1.0809(5) 0.1162(5) 0.0545(15) Uani 1 1 d . . . . .
H23A H 0.377417 1.023335 0.057997 0.082 Uiso 1 1 calc R U . . .
H23B H 0.501293 1.132980 0.108462 0.082 Uiso 1 1 calc R U . . .
H23C H 0.330139 1.118353 0.134673 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3042(6) 0.6971(4) 0.2481(4) 0.0388(10) Uani 1 1 d . . . . .
C25 C 0.4258(6) 0.8647(4) 0.4045(3) 0.0390(10) Uani 1 1 d . . . . .
C26 C 0.7064(6) 0.9137(4) 0.3514(3) 0.0331(9) Uani 1 1 d . . . . .
P3 P 0.0330(2) 0.68815(16) -0.17540(16) 0.0224(4) Uani 0.6 1 d D . P A 1
F1 F 0.0626(7) 0.7277(5) -0.2608(3) 0.0509(12) Uani 0.6 1 d D . P A 1
F2 F -0.0032(7) 0.5686(4) -0.2403(4) 0.0551(15) Uani 0.6 1 d . . P A 1
F3 F 0.2230(6) 0.6703(6) -0.1483(4) 0.0602(16) Uani 0.6 1 d . . P A 1
F4 F 0.0209(9) 0.6566(6) -0.0835(5) 0.081(2) Uani 0.6 1 d D . P A 1
F5 F 0.0892(7) 0.8123(4) -0.1137(3) 0.0502(13) Uani 0.6 1 d . . P A 1
F6 F -0.1533(5) 0.7120(4) -0.1976(4) 0.0518(14) Uani 0.6 1 d . . P A 1
Cl1 Cl 0.0214(3) 0.6783(2) -0.1510(2) 0.0152(7) Uiso 0.4 1 d . . P B 2


_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
Tc1 P1 2.4578(10) . ?
Tc1 P2 2.4495(10) . ?
Tc1 N1 2.206(3) . ?
Tc1 C24 1.993(5) . ?
Tc1 C25 1.917(5) . ?
Tc1 C26 1.988(5) . ?
P1 C1 1.841(5) . ?
P1 C16 1.890(5) . ?
P1 C20 1.896(5) . ?
P2 C7 1.847(4) . ?
P2 C8 1.893(4) . ?
P2 C12 1.893(4) . ?
O1 C24 1.118(6) . ?
O2 C25 1.144(6) . ?
O3 C26 1.122(6) . ?
N1 C2 1.365(5) . ?
N1 C6 1.356(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(6) . ?
C2 C3 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C6 C7 1.512(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.538(7) . ?
C8 C10 1.539(6) . ?
C8 C11 1.541(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(7) . ?
C12 C14 1.537(7) . ?
C12 C15 1.530(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(7) . ?
C16 C18 1.536(7) . ?
C16 C19 1.532(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.538(6) . ?
C20 C22 1.542(8) . ?
C20 C23 1.542(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P3 F1 1.623(5) . ?
P3 F2 1.565(5) . ?
P3 F3 1.593(5) . ?
P3 F4 1.625(6) . ?
P3 F5 1.607(5) . ?
P3 F6 1.582(4) . ?

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
P2 Tc1 P1 159.76(4) . . ?
N1 Tc1 P1 80.02(9) . . ?
N1 Tc1 P2 79.75(9) . . ?
C24 Tc1 P1 88.34(14) . . ?
C24 Tc1 P2 91.48(14) . . ?
C24 Tc1 N1 88.85(18) . . ?
C25 Tc1 P1 100.76(16) . . ?
C25 Tc1 P2 99.46(15) . . ?
C25 Tc1 N1 176.98(17) . . ?
C25 Tc1 C24 88.2(2) . . ?
C25 Tc1 C26 90.6(2) . . ?
C26 Tc1 P1 90.68(13) . . ?
C26 Tc1 P2 89.90(13) . . ?
C26 Tc1 N1 92.29(16) . . ?
C26 Tc1 C24 178.35(18) . . ?
C1 P1 Tc1 96.51(14) . . ?
C1 P1 C16 104.6(2) . . ?
C1 P1 C20 104.6(2) . . ?
C16 P1 Tc1 120.24(15) . . ?
C16 P1 C20 108.7(2) . . ?
C20 P1 Tc1 119.00(16) . . ?
C7 P2 Tc1 97.39(13) . . ?
C7 P2 C8 104.9(2) . . ?
C7 P2 C12 103.3(2) . . ?
C8 P2 Tc1 116.81(15) . . ?
C8 P2 C12 108.9(2) . . ?
C12 P2 Tc1 122.14(15) . . ?
C2 N1 Tc1 119.8(3) . . ?
C6 N1 Tc1 121.0(3) . . ?
C6 N1 C2 119.1(4) . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P1 113.0(3) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C2 C1 118.3(4) . . ?
N1 C2 C3 120.7(4) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.7(4) . . ?
N1 C6 C7 118.0(4) . . ?
C5 C6 C7 120.2(4) . . ?
P2 C7 H7A 109.1 . . ?
P2 C7 H7B 109.1 . . ?
C6 C7 P2 112.5(3) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 P2 108.9(3) . . ?
C9 C8 C10 111.2(4) . . ?
C9 C8 C11 107.9(4) . . ?
C10 C8 P2 107.1(3) . . ?
C10 C8 C11 106.2(4) . . ?
C11 C8 P2 115.5(3) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 109.1(3) . . ?
C13 C12 C14 110.9(4) . . ?
C14 C12 P2 112.9(4) . . ?
C15 C12 P2 110.2(3) . . ?
C15 C12 C13 107.0(4) . . ?
C15 C12 C14 106.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 109.6(3) . . ?
C17 C16 C18 107.1(5) . . ?
C17 C16 C19 107.8(4) . . ?
C18 C16 P1 113.1(3) . . ?
C19 C16 P1 108.9(3) . . ?
C19 C16 C18 110.3(4) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 106.4(3) . . ?
C21 C20 C22 110.0(4) . . ?
C21 C20 C23 106.1(4) . . ?
C22 C20 P1 111.0(3) . . ?
C23 C20 P1 114.2(4) . . ?
C23 C20 C22 108.9(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 Tc1 179.5(5) . . ?
O2 C25 Tc1 177.3(5) . . ?
O3 C26 Tc1 178.4(4) . . ?
F1 P3 F4 174.0(4) . . ?
F2 P3 F1 88.6(3) . . ?
F2 P3 F3 88.2(3) . . ?
F2 P3 F4 95.5(4) . . ?
F2 P3 F5 173.1(4) . . ?
F2 P3 F6 95.0(3) . . ?
F3 P3 F1 89.8(3) . . ?
F3 P3 F4 86.1(4) . . ?
F3 P3 F5 86.8(3) . . ?
F5 P3 F1 86.6(3) . . ?
F5 P3 F4 88.9(3) . . ?
F6 P3 F1 90.9(3) . . ?
F6 P3 F3 176.8(3) . . ?
F6 P3 F4 93.0(4) . . ?
F6 P3 F5 90.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tc1 P1 C1 C2 -35.7(4) . . . . ?
Tc1 P1 C16 C17 -28.6(4) . . . . ?
Tc1 P1 C16 C18 -148.0(4) . . . . ?
Tc1 P1 C16 C19 89.0(3) . . . . ?
Tc1 P1 C20 C21 56.3(4) . . . . ?
Tc1 P1 C20 C22 -63.4(4) . . . . ?
Tc1 P1 C20 C23 173.0(3) . . . . ?
Tc1 P2 C7 C6 -34.7(3) . . . . ?
Tc1 P2 C8 C9 -60.3(3) . . . . ?
Tc1 P2 C8 C10 60.1(4) . . . . ?
Tc1 P2 C8 C11 178.1(3) . . . . ?
Tc1 P2 C12 C13 87.6(4) . . . . ?
Tc1 P2 C12 C14 -148.6(3) . . . . ?
Tc1 P2 C12 C15 -29.7(4) . . . . ?
Tc1 N1 C2 C1 -0.8(5) . . . . ?
Tc1 N1 C2 C3 -179.2(4) . . . . ?
Tc1 N1 C6 C5 177.3(3) . . . . ?
Tc1 N1 C6 C7 -4.9(5) . . . . ?
P1 C1 C2 N1 28.1(5) . . . . ?
P1 C1 C2 C3 -153.6(4) . . . . ?
N1 C2 C3 C4 1.5(7) . . . . ?
N1 C6 C7 P2 29.6(5) . . . . ?
C1 P1 C16 C17 78.1(4) . . . . ?
C1 P1 C16 C18 -41.3(5) . . . . ?
C1 P1 C16 C19 -164.3(3) . . . . ?
C1 P1 C20 C21 -49.9(4) . . . . ?
C1 P1 C20 C22 -169.5(3) . . . . ?
C1 P1 C20 C23 66.8(4) . . . . ?
C1 C2 C3 C4 -176.7(5) . . . . ?
C2 N1 C6 C5 0.6(6) . . . . ?
C2 N1 C6 C7 178.4(4) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C3 C4 C5 C6 -2.9(7) . . . . ?
C4 C5 C6 N1 2.0(7) . . . . ?
C4 C5 C6 C7 -175.7(4) . . . . ?
C5 C6 C7 P2 -152.6(4) . . . . ?
C6 N1 C2 C1 175.9(4) . . . . ?
C6 N1 C2 C3 -2.4(6) . . . . ?
C7 P2 C8 C9 -166.8(3) . . . . ?
C7 P2 C8 C10 -46.4(4) . . . . ?
C7 P2 C8 C11 71.6(4) . . . . ?
C7 P2 C12 C13 -164.7(4) . . . . ?
C7 P2 C12 C14 -40.9(4) . . . . ?
C7 P2 C12 C15 78.1(4) . . . . ?
C8 P2 C7 C6 85.6(3) . . . . ?
C8 P2 C12 C13 -53.6(4) . . . . ?
C8 P2 C12 C14 70.2(4) . . . . ?
C8 P2 C12 C15 -170.8(4) . . . . ?
C12 P2 C7 C6 -160.3(3) . . . . ?
C12 P2 C8 C9 83.2(4) . . . . ?
C12 P2 C8 C10 -156.4(3) . . . . ?
C12 P2 C8 C11 -38.4(4) . . . . ?
C16 P1 C1 C2 -159.3(3) . . . . ?
C16 P1 C20 C21 -161.1(3) . . . . ?
C16 P1 C20 C22 79.2(4) . . . . ?
C16 P1 C20 C23 -44.4(4) . . . . ?
C20 P1 C1 C2 86.5(4) . . . . ?
C20 P1 C16 C17 -170.7(4) . . . . ?
C20 P1 C16 C18 69.9(5) . . . . ?
C20 P1 C16 C19 -53.0(4) . . . . ?

_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 3.575
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# 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_mlb_fs1_017_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2307673'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'(C18 H11 Br0.17 F1.66 N3 O4.66 P0.83 Re)(C18 H11 Br0.09 F1.83 N3 O4.83 P0.91 Re)'
_chemical_formula_sum            'C36 H22 Br0.26 F3.49 N6 O9.48 P1.74 Re2'
_chemical_formula_weight         1203.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   8.4380(2)
_cell_length_b                   9.6908(2)
_cell_length_c                   27.1602(4)
_cell_angle_alpha                96.4300(10)
_cell_angle_beta                 97.0310(10)
_cell_angle_gamma                104.920(2)
_cell_volume                     2105.92(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39320
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      73.5900
_cell_measurement_theta_min      3.3070
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    12.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1145
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 17 0.0069
2 5 -5 0.0182
0 4 -15 0.0138
-3 -1 15 0.0382
3 1 -15 0.0256
-5 5 -2 0.0542
0 5 5 0.0153
-5 -1 1 0.0541
5 1 -1 0.0312
0 -6 0 0.0489
0 0 -17 0.0069

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.899
_diffrn_reflns_theta_min         3.316
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  26.00   0.50    1.08    --    0.00  46.00 -58.00   54
  2  ω    -15.00  11.00   0.50    1.08    --    0.00 -46.00 152.00   52
  3  ω   -162.00-118.00   0.50    4.31    --  -86.25 -46.00 152.00   88
  4  ω    -50.00 -11.00   0.50    4.31    --  -86.25  46.00 -58.00   78
  5  ω    112.00 172.00   0.50    4.31    --   96.41  46.00 -58.00  120
  6  ω     21.00 102.00   0.50    4.31    --   96.41 -46.00 152.00  162
  7  ω    -58.00 -33.00   0.50    1.08    --   10.00 158.00  16.50   50
  8  ω    -19.00   7.00   0.50    1.08    --   14.00 100.00 150.38   52
  9  ω      2.00  29.00   0.50    1.08    --   22.00  72.00-150.43   54
 10  ω     25.00  51.00   0.50    1.08    --   22.00-101.00 -45.86   52
 11  ω      6.00  31.00   0.50    1.08    --   26.00  71.00 111.25   50
 12  ω      6.00  32.00   0.50    1.08    --   26.00  71.00  29.88   52
 13  ω    -37.00 -12.00   0.50    1.08    --  -30.00 -67.00 -64.25   50
 14  ω     12.00  37.00   0.50    1.08    --   30.00  66.00-142.62   50
 15  ω     13.00  38.00   0.50    1.08    --   30.00  66.00 -75.42   50
 16  ω    -33.00  42.00   0.50    1.08    --   30.00 -43.00-152.60  150
 17  ω     22.00  47.00   0.50    1.08    --   38.00  60.00-178.01   50
 18  ω    -48.00 -22.00   0.50    1.08    --  -38.00 -61.00  17.00   52
 19  ω     17.00  50.00   0.50    1.08    --   38.00 -40.00  23.43   66
 20  ω     22.00  47.00   0.50    1.08    --   38.00  60.00  24.66   50
 21  ω    -48.00 -23.00   0.50    1.08    --  -38.00 -61.00 -12.58   50
 22  ω    -33.00  10.00   0.50    1.08    --   38.00 -40.00  23.43   86
 23  ω     22.00  47.00   0.50    1.08    --   38.00  60.00 -89.54   50
 24  ω     22.00  47.00   0.50    1.08    --   38.00  61.00 -43.09   50
 25  ω    -73.00 -37.00   0.50    4.31    --  -50.00 -55.00-137.50   72
 26  ω    -62.00 -35.00   0.50    4.31    --  -50.00 -56.00 -59.96   54
 27  ω    -96.00 -41.00   0.50    4.31    --  -54.00 -56.00 163.74  110
 28  ω     43.00  70.00   0.50    4.31    --   58.00  56.00 -48.78   54
 29  ω     96.00 123.00   0.50    4.31    --   58.00  56.00  64.04   54
 30  ω     45.00  72.00   0.50    4.31    --   58.00  56.00  64.04   54
 31  ω    -82.00 -44.00   0.50    4.31    --  -58.00 -54.00 -71.38   76
 32  ω    -73.00 -43.00   0.50    4.31    --  -58.00 -56.00 100.49   60
 33  ω    -74.00 -48.00   0.50    4.31    --  -62.00 -54.00  82.38   52
 34  ω    -75.00 -47.00   0.50    4.31    --  -62.00 -55.00-167.76   56
 35  ω    -74.00 -47.00   0.50    4.31    --  -62.00 -55.00 -29.03   54
 36  ω    -78.00 -52.00   0.50    4.31    --  -66.00 -53.00 143.50   52
 37  ω    -84.00 -51.00   0.50    4.31    --  -66.00 -55.00  30.31   66
 38  ω    -84.00 -57.00   0.50    4.31    --  -70.00 -53.00  -0.73   54
 39  ω    -81.00 -55.00   0.50    4.31    --  -70.00 -56.00 -63.94   52
 40  ω     57.00  83.00   0.50    4.31    --   70.00  56.00 -55.81   52
 41  ω    -82.00 -55.00   0.50    4.31    --  -70.00 -56.00  80.73   54
 42  ω    -89.00 -63.00   0.50    4.31    --  -78.00 -56.00  33.90   52
 43  ω    -89.00 -63.00   0.50    4.31    --  -78.00 -55.00 140.97   52
 44  ω    -89.00 -63.00   0.50    4.31    --  -78.00 -55.00  -9.24   52
 45  ω    -89.00 -63.00   0.50    4.31    --  -78.00 -56.00 -84.29   52
 46  ω    -99.00 -63.00   0.50    4.31    --  -78.00 -56.00-171.87   72
 47  ω    -89.00 -63.00   0.50    4.31    --  -78.00 -56.00  60.27   52
 48  ω    -98.00 -68.00   0.50    4.31    --  -82.00 -54.00 -40.28   60
 49  ω    -93.00 -67.00   0.50    4.31    --  -82.00 -55.00-131.59   52
 50  ω    -97.00 -71.00   0.50    4.31    --  -86.00 -55.00 170.85   52
 51  ω   -158.00-109.00   0.50    4.31    --  -86.00 -55.00 170.85   98
 52  ω    -98.00 -72.00   0.50    4.31    --  -86.25 -55.00-132.42   52
 53  ω   -158.00-114.00   0.50    4.31    --  -86.25 -55.00-132.42   88
 54  ω   -134.00-108.00   0.50    4.31    --  -86.25 -54.00   0.70   52
 55  ω   -137.00 -75.00   0.50    4.31    --  -86.25 -55.00  65.61  124
 56  ω   -158.00 -72.00   0.50    4.31    --  -86.25 -55.00 -85.43  172
 57  ω   -108.00 -76.00   0.50    4.31    --  -86.25 -53.00-156.89   64
 58  ω   -110.00 -72.00   0.50    4.31    --  -86.25 -54.00 -48.23   76
 59  ω   -154.00 -72.00   0.50    4.31    --  -86.25 -55.00 -61.95  164
 60  ω   -159.00-115.00   0.50    4.31    --  -86.25 -54.00-105.08   88
 61  ω   -101.00 -72.00   0.50    4.31    --  -86.25 -53.00-175.41   58
 62  ω   -145.00-116.00   0.50    4.31    --  -86.25 -53.00-175.41   58
 63  ω   -145.00 -72.00   0.50    4.31    --  -86.25 -55.00  25.27  146
 64  ω   -102.00 -72.00   0.50    4.31    --  -86.25 -54.00   0.70   60
 65  ω   -107.00 -72.00   0.50    4.31    --  -86.25 -55.00 155.30   70
 66  ω   -152.00 -72.00   0.50    4.31    --  -86.25 -55.00 -15.42  160
 67  ω   -112.00 -72.00   0.50    4.31    --  -86.25 -55.00 113.21   80
 68  ω   -159.00-122.00   0.50    4.31    --  -86.25 -55.00 104.70   74
 69  ω   -118.00 -73.00   0.50    4.31    --  -86.25 -54.00-114.81   90
 70  ω   -153.00-128.00   0.50    4.31    --  -86.25 -55.00 113.21   50
 71  ω    -97.00 -72.00   0.50    4.31    --  -86.25 -54.00-105.08   50
 72  ω   -100.00 -72.00   0.50    4.31    --  -86.25 -54.00  75.62   56
 73  ω   -160.00-117.00   0.50    4.31    --  -86.25 -54.00  75.62   86
 74  ω   -101.00 -72.00   0.50    4.31    --  -86.25 -54.00 131.22   58
 75  ω   -152.00-119.00   0.50    4.31    --  -86.25 -54.00 131.22   66
 76  ω    -97.00 -72.00   0.50    4.31    --  -86.25 -54.00-146.60   50
 77  ω   -160.00-117.00   0.50    4.31    --  -86.25 -54.00-146.60   86
 78  ω   -105.00 -72.00   0.50    4.31    --  -86.25 -55.00 104.70   66
 79  ω   -159.00-128.00   0.50    4.31    --  -86.25 -56.00  46.81   62
 80  ω   -109.00 -80.00   0.50    4.31    --  -86.25 -56.00  46.81   58
 81  ω    -81.00 -47.00   0.50    4.31    --  -86.25 111.00  90.00   68
 82  ω     20.00  62.00   0.50    4.31    --   96.41 -94.00  30.00   84
 83  ω     90.00 118.00   0.50    4.31    --   96.41 -77.00 120.00   56
 84  ω     23.00  57.00   0.50    4.31    --   96.41 -77.00 120.00   68
 85  ω     82.00 107.00   0.50    4.31    --   96.41 -61.00-120.00   50
 86  ω     25.00  81.00   0.50    4.31    --   96.41 -61.00-120.00  112
 87  ω     23.00 101.00   0.50    4.31    --   96.41 -94.00-180.00  156
 88  ω     84.00 119.00   0.50    4.31    --   96.41 -77.00-120.00   70
 89  ω     44.00  70.00   0.50    4.31    --   96.41 -77.00-120.00   52
 90  ω     23.00 106.00   0.50    4.31    --   96.41 -94.00 120.00  166
 91  ω     37.00 109.00   0.50    4.31    --   96.41-111.00-120.00  144
 92  ω     80.00 109.00   0.50    4.31    --   96.41-111.00  90.00   58
 93  ω     28.00  73.00   0.50    4.31    --   96.41-111.00  90.00   90
 94  ω     26.00 118.00   0.50    4.31    --   96.41 -77.00  30.00  184
 95  ω     69.00  95.00   0.50    4.31    --   96.41 -94.00  30.00   52
 96  ω     36.00 108.00   0.50    4.31    --   96.41-111.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7569
_reflns_number_total             8152
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.328
_refine_diff_density_min         -2.638
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+9.8041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Br2-Re2
 2.6 with sigma of 0.01
3. Others
 Sof(Br1)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(P2)=Sof(F3)=Sof(F4)=Sof(O9)=Sof(O10)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.45190(4) 0.16848(3) 0.18087(2) 0.04456(9) Uani 1 1 d . . . . .
O1 O 0.4621(9) 0.2194(8) 0.0711(2) 0.088(2) Uani 1 1 d . . . . .
O2 O 0.2427(7) 0.3820(6) 0.1880(2) 0.0752(16) Uani 1 1 d . . . . .
O3 O 0.7604(7) 0.4236(6) 0.2094(2) 0.0694(15) Uani 1 1 d . . . . .
N1 N 0.4438(6) 0.1198(5) 0.25656(19) 0.0416(11) Uani 1 1 d . . . . .
N2 N 0.5737(6) -0.0076(6) 0.1857(2) 0.0431(11) Uani 1 1 d . . . . .
N3 N 0.8113(8) 0.1541(8) 0.1289(2) 0.0649(16) Uani 1 1 d . . . . .
C1 C 0.4038(8) 0.2018(7) 0.2935(2) 0.0485(15) Uani 1 1 d . . . . .
H1 H 0.375325 0.286964 0.286365 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4023(8) 0.1674(8) 0.3415(3) 0.0539(17) Uani 1 1 d . . . . .
H2 H 0.375877 0.228687 0.367139 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4403(8) 0.0417(8) 0.3512(3) 0.0545(17) Uani 1 1 d . . . . .
H3 H 0.439333 0.013985 0.383694 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4792(8) -0.0419(7) 0.3131(3) 0.0501(16) Uani 1 1 d . . . . .
H4 H 0.506029 -0.128426 0.319374 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4804(7) -0.0038(6) 0.2662(2) 0.0411(13) Uani 1 1 d . . . . .
C6 C 0.5357(8) -0.0795(7) 0.2246(3) 0.0455(14) Uani 1 1 d . . . . .
C7 C 0.5556(9) -0.2181(7) 0.2264(3) 0.0567(18) Uani 1 1 d . . . . .
H7 H 0.526370 -0.268366 0.253470 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6190(11) -0.2802(9) 0.1875(4) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.629902 -0.375496 0.186772 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6658(10) -0.2019(9) 0.1500(3) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.712619 -0.241924 0.123663 0.076 Uiso 1 1 calc R U . . .
C10 C 0.6451(8) -0.0662(8) 0.1505(3) 0.0530(16) Uani 1 1 d . . . . .
C11 C 0.7078(9) 0.0216(9) 0.1112(3) 0.0589(18) Uani 1 1 d . . . . .
C12 C 0.6720(12) -0.0351(11) 0.0608(3) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.602973 -0.130570 0.049812 0.092 Uiso 1 1 calc R U . . .
C13 C 0.7380(15) 0.0488(15) 0.0273(4) 0.103(4) Uani 1 1 d . . . . .
H13 H 0.709803 0.014886 -0.007672 0.124 Uiso 1 1 calc R U . . .
C14 C 0.8461(15) 0.1835(16) 0.0448(4) 0.112(4) Uani 1 1 d . . . . .
H14 H 0.897644 0.241905 0.022149 0.135 Uiso 1 1 calc R U . . .
C15 C 0.8778(12) 0.2318(13) 0.0957(4) 0.092(3) Uani 1 1 d . . . . .
H15 H 0.950845 0.325268 0.107524 0.110 Uiso 1 1 calc R U . . .
C16 C 0.4588(10) 0.1960(9) 0.1124(3) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.3218(10) 0.3025(8) 0.1845(3) 0.0567(17) Uani 1 1 d . . . . .
C18 C 0.6459(9) 0.3265(8) 0.1991(3) 0.0532(16) Uani 1 1 d . . . . .
P1 P 0.1488(3) -0.1244(3) 0.12109(9) 0.0576(7) Uani 0.828(5) 1 d . . P A 1
F1 F 0.0893(9) -0.0356(10) 0.0825(2) 0.103(2) Uani 0.828(5) 1 d . . P A 1
F2 F 0.0135(9) -0.2448(9) 0.1260(3) 0.110(3) Uani 0.828(5) 1 d . . P A 1
O7 O 0.2391(8) -0.0200(7) 0.1677(3) 0.0498(14) Uani 0.828(5) 1 d . . P A 1
O8 O 0.2769(8) -0.1690(8) 0.0922(3) 0.072(2) Uani 0.828(5) 1 d . . P A 1
Br1 Br 0.1935(7) -0.0404(7) 0.1423(3) 0.060(2) Uiso 0.172(5) 1 d . . P A 2
Re2 Re 0.95525(3) 0.90213(3) 0.39604(2) 0.03385(8) Uani 1 1 d D . . . .
O4 O 0.9770(6) 0.7165(6) 0.48057(19) 0.0573(12) Uani 1 1 d . . . . .
O5 O 0.7281(6) 1.0380(5) 0.45316(18) 0.0536(11) Uani 1 1 d . . . . .
O6 O 1.2594(5) 1.1326(5) 0.45381(17) 0.0478(10) Uani 1 1 d . . . . .
N4 N 0.9394(5) 1.0240(5) 0.33402(17) 0.0319(9) Uani 1 1 d . . . . .
N5 N 1.0760(5) 0.8043(5) 0.33900(17) 0.0332(9) Uani 1 1 d . . . . .
N6 N 1.3169(7) 0.7812(6) 0.4228(2) 0.0475(12) Uani 1 1 d . . . . .
C19 C 0.8958(7) 1.1490(6) 0.3364(2) 0.0381(12) Uani 1 1 d . . . . .
H19 H 0.866542 1.186636 0.366789 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8924(7) 1.2234(6) 0.2963(2) 0.0409(13) Uani 1 1 d . . . . .
H20 H 0.860542 1.310792 0.298783 0.049 Uiso 1 1 calc R U . . .
C21 C 0.9363(8) 1.1691(7) 0.2522(2) 0.0439(13) Uani 1 1 d . . . . .
H21 H 0.934362 1.218316 0.223868 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9826(7) 1.0428(7) 0.2500(2) 0.0398(13) Uani 1 1 d . . . . .
H22 H 1.014807 1.004903 0.220149 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9823(7) 0.9715(6) 0.2909(2) 0.0348(12) Uani 1 1 d . . . . .
C24 C 1.0383(6) 0.8379(6) 0.2922(2) 0.0317(11) Uani 1 1 d . . . . .
C25 C 1.0555(7) 0.7589(7) 0.2489(2) 0.0425(13) Uani 1 1 d . . . . .
H25 H 1.027039 0.785594 0.217053 0.051 Uiso 1 1 calc R U . . .
C26 C 1.1148(8) 0.6400(7) 0.2526(2) 0.0455(14) Uani 1 1 d . . . . .
H26 H 1.122403 0.580452 0.223241 0.055 Uiso 1 1 calc R U . . .
C27 C 1.1631(7) 0.6084(7) 0.2993(3) 0.0448(14) Uani 1 1 d . . . . .
H27 H 1.208995 0.529363 0.302442 0.054 Uiso 1 1 calc R U . . .
C28 C 1.1442(7) 0.6932(6) 0.3422(2) 0.0374(12) Uani 1 1 d . . . . .
C29 C 1.2105(7) 0.6667(7) 0.3927(2) 0.0415(13) Uani 1 1 d . . . . .
C30 C 1.1735(9) 0.5275(7) 0.4049(3) 0.0522(16) Uani 1 1 d . . . . .
H30 H 1.101864 0.447535 0.382392 0.063 Uiso 1 1 calc R U . . .
C31 C 1.2475(11) 0.5115(9) 0.4524(4) 0.070(2) Uani 1 1 d . . . . .
H31 H 1.221770 0.419807 0.463401 0.084 Uiso 1 1 calc R U . . .
C32 C 1.3568(10) 0.6282(10) 0.4828(3) 0.067(2) Uani 1 1 d . . . . .
H32 H 1.410059 0.617560 0.514477 0.080 Uiso 1 1 calc R U . . .
C33 C 1.3877(9) 0.7586(8) 0.4670(3) 0.0558(17) Uani 1 1 d . . . . .
H33 H 1.463848 0.838544 0.488372 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9696(8) 0.7808(7) 0.4492(3) 0.0467(15) Uani 1 1 d . . . . .
C35 C 0.8167(8) 0.9863(7) 0.4331(2) 0.0427(13) Uani 1 1 d . . . . .
C36 C 1.1462(8) 1.0446(7) 0.4320(2) 0.0402(13) Uani 1 1 d . . . . .
P2 P 0.6509(2) 0.6003(2) 0.34688(7) 0.0426(5) Uani 0.914(4) 1 d . . P B 3
F3 F 0.6111(7) 0.5783(6) 0.4002(2) 0.0769(15) Uani 0.914(4) 1 d . . P B 3
F4 F 0.7755(5) 0.5084(5) 0.3451(2) 0.0671(14) Uani 0.914(4) 1 d . . P B 3
O9 O 0.7440(6) 0.7563(6) 0.3486(2) 0.0456(12) Uani 0.914(4) 1 d . . P B 3
O10 O 0.5034(7) 0.5363(6) 0.3098(3) 0.0669(17) Uani 0.914(4) 1 d . . P B 3
Br2 Br 0.6989(11) 0.6913(12) 0.3473(4) 0.058(4) Uiso 0.086(4) 1 d D . P B 4


_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 2.165(5) . ?
Re1 N2 2.215(5) . ?
Re1 C16 1.915(9) . ?
Re1 C17 1.906(7) . ?
Re1 C18 1.900(8) . ?
Re1 O7 2.167(6) . ?
Re1 Br1 2.577(7) . ?
O1 C16 1.169(10) . ?
O2 C17 1.146(9) . ?
O3 C18 1.142(9) . ?
N1 C1 1.339(8) . ?
N1 C5 1.356(8) . ?
N2 C6 1.355(9) . ?
N2 C10 1.341(9) . ?
N3 C11 1.350(10) . ?
N3 C15 1.324(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(9) . ?
C5 C6 1.466(9) . ?
C6 C7 1.402(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(10) . ?
C10 C11 1.501(11) . ?
C11 C12 1.383(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.362(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(14) . ?
C15 H15 0.9500 . ?
P1 F1 1.544(7) . ?
P1 F2 1.439(7) . ?
P1 O7 1.512(7) . ?
P1 O8 1.532(6) . ?
Re2 N4 2.173(5) . ?
Re2 N5 2.212(4) . ?
Re2 C34 1.972(8) . ?
Re2 C35 1.908(7) . ?
Re2 C36 1.904(7) . ?
Re2 O9 2.137(5) . ?
Re2 Br2 2.650(9) . ?
O4 C34 1.116(8) . ?
O5 C35 1.157(8) . ?
O6 C36 1.148(8) . ?
N4 C19 1.351(7) . ?
N4 C23 1.351(7) . ?
N5 C24 1.367(7) . ?
N5 C28 1.351(7) . ?
N6 C29 1.346(8) . ?
N6 C33 1.340(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(8) . ?
C23 C24 1.491(8) . ?
C24 C25 1.375(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(8) . ?
C28 C29 1.491(9) . ?
C29 C30 1.392(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.352(11) . ?
C33 H33 0.9500 . ?
P2 F3 1.551(5) . ?
P2 F4 1.545(4) . ?
P2 O9 1.507(6) . ?
P2 O10 1.451(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 N2 74.98(19) . . ?
N1 Re1 O7 79.6(2) . . ?
N1 Re1 Br1 94.1(2) . . ?
N2 Re1 Br1 83.48(18) . . ?
C16 Re1 N1 175.5(3) . . ?
C16 Re1 N2 101.0(3) . . ?
C16 Re1 O7 97.6(3) . . ?
C16 Re1 Br1 83.2(3) . . ?
C17 Re1 N1 96.5(3) . . ?
C17 Re1 N2 169.6(3) . . ?
C17 Re1 C16 87.3(3) . . ?
C17 Re1 O7 94.3(3) . . ?
C17 Re1 Br1 91.4(3) . . ?
C18 Re1 N1 94.5(3) . . ?
C18 Re1 N2 97.7(2) . . ?
C18 Re1 C16 88.1(3) . . ?
C18 Re1 C17 88.7(3) . . ?
C18 Re1 O7 173.7(3) . . ?
C18 Re1 Br1 171.3(3) . . ?
O7 Re1 N2 78.6(2) . . ?
C1 N1 Re1 124.5(4) . . ?
C1 N1 C5 118.9(6) . . ?
C5 N1 Re1 116.6(4) . . ?
C6 N2 Re1 112.0(4) . . ?
C10 N2 Re1 127.7(5) . . ?
C10 N2 C6 118.6(6) . . ?
C15 N3 C11 117.4(7) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(7) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(7) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 114.6(5) . . ?
C4 C5 C6 124.9(6) . . ?
N2 C6 C5 117.4(5) . . ?
N2 C6 C7 121.6(6) . . ?
C7 C6 C5 121.0(7) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(8) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.1(7) . . ?
N2 C10 C11 118.7(6) . . ?
C9 C10 C11 119.2(7) . . ?
N3 C11 C10 115.4(6) . . ?
N3 C11 C12 122.8(8) . . ?
C12 C11 C10 121.6(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(9) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(10) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(10) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 123.2(11) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
O1 C16 Re1 176.8(8) . . ?
O2 C17 Re1 178.0(7) . . ?
O3 C18 Re1 178.3(6) . . ?
F2 P1 F1 109.9(5) . . ?
F2 P1 O7 118.6(4) . . ?
F2 P1 O8 113.0(5) . . ?
O7 P1 F1 107.6(4) . . ?
O7 P1 O8 108.8(3) . . ?
O8 P1 F1 96.6(4) . . ?
P1 O7 Re1 132.9(4) . . ?
N4 Re2 N5 75.28(17) . . ?
N4 Re2 Br2 89.8(3) . . ?
N5 Re2 Br2 79.6(3) . . ?
C34 Re2 N4 176.3(2) . . ?
C34 Re2 N5 101.5(2) . . ?
C34 Re2 O9 97.1(2) . . ?
C34 Re2 Br2 87.8(3) . . ?
C35 Re2 N4 95.5(2) . . ?
C35 Re2 N5 167.6(2) . . ?
C35 Re2 C34 87.5(3) . . ?
C35 Re2 O9 91.5(2) . . ?
C35 Re2 Br2 92.3(3) . . ?
C36 Re2 N4 92.7(2) . . ?
C36 Re2 N5 98.5(2) . . ?
C36 Re2 C34 89.5(3) . . ?
C36 Re2 C35 90.0(2) . . ?
C36 Re2 O9 173.4(2) . . ?
C36 Re2 Br2 176.4(3) . . ?
O9 Re2 N4 80.71(18) . . ?
O9 Re2 N5 79.06(18) . . ?
C19 N4 Re2 124.6(4) . . ?
C19 N4 C23 118.9(5) . . ?
C23 N4 Re2 116.4(4) . . ?
C24 N5 Re2 113.2(3) . . ?
C28 N5 Re2 127.5(4) . . ?
C28 N5 C24 117.2(5) . . ?
C33 N6 C29 117.5(6) . . ?
N4 C19 H19 119.0 . . ?
N4 C19 C20 122.0(5) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(6) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
N4 C23 C22 121.3(5) . . ?
N4 C23 C24 115.6(5) . . ?
C22 C23 C24 123.0(5) . . ?
N5 C24 C23 115.4(4) . . ?
N5 C24 C25 123.5(5) . . ?
C25 C24 C23 121.1(5) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(6) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
N5 C28 C27 121.6(6) . . ?
N5 C28 C29 119.0(5) . . ?
C27 C28 C29 119.3(5) . . ?
N6 C29 C28 116.2(5) . . ?
N6 C29 C30 123.3(6) . . ?
C30 C29 C28 120.4(6) . . ?
C29 C30 H30 121.7 . . ?
C29 C30 C31 116.5(7) . . ?
C31 C30 H30 121.7 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(8) . . ?
C33 C32 H32 120.5 . . ?
N6 C33 C32 123.6(7) . . ?
N6 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
O4 C34 Re2 177.2(6) . . ?
O5 C35 Re2 176.3(5) . . ?
O6 C36 Re2 178.5(5) . . ?
F4 P2 F3 97.1(3) . . ?
O9 P2 F3 108.1(3) . . ?
O9 P2 F4 108.6(3) . . ?
O10 P2 F3 110.2(4) . . ?
O10 P2 F4 111.1(3) . . ?
O10 P2 O9 119.4(3) . . ?
P2 O9 Re2 134.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C1 C2 -179.1(5) . . . . ?
Re1 N1 C5 C4 179.6(4) . . . . ?
Re1 N1 C5 C6 5.5(7) . . . . ?
Re1 N2 C6 C5 -22.4(7) . . . . ?
Re1 N2 C6 C7 160.5(5) . . . . ?
Re1 N2 C10 C9 -157.4(5) . . . . ?
Re1 N2 C10 C11 24.2(8) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
N1 C5 C6 N2 11.9(8) . . . . ?
N1 C5 C6 C7 -171.0(6) . . . . ?
N2 C6 C7 C8 1.3(10) . . . . ?
N2 C10 C11 N3 52.6(9) . . . . ?
N2 C10 C11 C12 -132.5(8) . . . . ?
N3 C11 C12 C13 -3.1(15) . . . . ?
C1 N1 C5 C4 -1.1(9) . . . . ?
C1 N1 C5 C6 -175.2(5) . . . . ?
C1 C2 C3 C4 0.7(10) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C3 C4 C5 N1 0.5(9) . . . . ?
C3 C4 C5 C6 173.9(6) . . . . ?
C4 C5 C6 N2 -161.8(6) . . . . ?
C4 C5 C6 C7 15.3(10) . . . . ?
C5 N1 C1 C2 1.6(9) . . . . ?
C5 C6 C7 C8 -175.7(7) . . . . ?
C6 N2 C10 C9 6.5(9) . . . . ?
C6 N2 C10 C11 -172.0(6) . . . . ?
C6 C7 C8 C9 2.5(12) . . . . ?
C7 C8 C9 C10 -1.9(12) . . . . ?
C8 C9 C10 N2 -2.7(11) . . . . ?
C8 C9 C10 C11 175.8(7) . . . . ?
C9 C10 C11 N3 -125.8(8) . . . . ?
C9 C10 C11 C12 49.1(11) . . . . ?
C10 N2 C6 C5 171.3(6) . . . . ?
C10 N2 C6 C7 -5.7(9) . . . . ?
C10 C11 C12 C13 -177.6(9) . . . . ?
C11 N3 C15 C14 0.0(16) . . . . ?
C11 C12 C13 C14 4.0(18) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 N3 1(2) . . . . ?
C15 N3 C11 C10 175.9(8) . . . . ?
C15 N3 C11 C12 1.1(13) . . . . ?
F1 P1 O7 Re1 -57.5(6) . . . . ?
F2 P1 O7 Re1 177.1(5) . . . . ?
O8 P1 O7 Re1 46.1(6) . . . . ?
Re2 N4 C19 C20 178.1(4) . . . . ?
Re2 N4 C23 C22 -177.6(4) . . . . ?
Re2 N4 C23 C24 -1.2(6) . . . . ?
Re2 N5 C24 C23 22.4(6) . . . . ?
Re2 N5 C24 C25 -159.9(4) . . . . ?
Re2 N5 C28 C27 156.9(4) . . . . ?
Re2 N5 C28 C29 -27.0(7) . . . . ?
N4 C19 C20 C21 -0.5(9) . . . . ?
N4 C23 C24 N5 -14.5(7) . . . . ?
N4 C23 C24 C25 167.7(5) . . . . ?
N5 C24 C25 C26 -0.5(9) . . . . ?
N5 C28 C29 N6 -51.4(7) . . . . ?
N5 C28 C29 C30 134.0(6) . . . . ?
N6 C29 C30 C31 2.9(10) . . . . ?
C19 N4 C23 C22 0.1(8) . . . . ?
C19 N4 C23 C24 176.6(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
C21 C22 C23 N4 -0.9(9) . . . . ?
C21 C22 C23 C24 -177.1(5) . . . . ?
C22 C23 C24 N5 161.8(5) . . . . ?
C22 C23 C24 C25 -15.9(8) . . . . ?
C23 N4 C19 C20 0.6(8) . . . . ?
C23 C24 C25 C26 177.1(5) . . . . ?
C24 N5 C28 C27 -5.2(8) . . . . ?
C24 N5 C28 C29 170.9(5) . . . . ?
C24 C25 C26 C27 -3.4(9) . . . . ?
C25 C26 C27 C28 2.9(9) . . . . ?
C26 C27 C28 N5 1.5(9) . . . . ?
C26 C27 C28 C29 -174.6(6) . . . . ?
C27 C28 C29 N6 124.8(6) . . . . ?
C27 C28 C29 C30 -49.8(8) . . . . ?
C28 N5 C24 C23 -173.0(5) . . . . ?
C28 N5 C24 C25 4.7(8) . . . . ?
C28 C29 C30 C31 177.1(6) . . . . ?
C29 N6 C33 C32 -0.6(11) . . . . ?
C29 C30 C31 C32 -3.4(11) . . . . ?
C30 C31 C32 C33 2.0(12) . . . . ?
C31 C32 C33 N6 0.1(12) . . . . ?
C33 N6 C29 C28 -175.4(6) . . . . ?
C33 N6 C29 C30 -1.0(9) . . . . ?
F3 P2 O9 Re2 49.8(5) . . . . ?
F4 P2 O9 Re2 -54.4(5) . . . . ?
O10 P2 O9 Re2 176.8(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.500 0.000 233 57 ' '
2 0.152 0.609 0.564 11 0 ' '
3 0.847 0.391 0.436 10 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
