#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:56:30 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714874
loop_
_publ_author_name
'Besmer, Manuel Luca'
'Schwitter, Flurina'
'Battistin, Federica'
'Braband, Henrik'
'Fox, Thomas'
'Spingler, Bernhard'
'Alberto, Roger'
_publ_section_title
;
 Induced fac-mer rearrangements in
 {M(CO)₃}⁺ complexes (M = Re, 99(m)Tc) by
 a PNP ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1434
_journal_page_last               1438
_journal_paper_doi               10.1039/d3dt03992g
_journal_volume                  53
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-11-13 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.675(2)
_cell_angle_beta                 104.744(2)
_cell_angle_gamma                92.815(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4694(2)
_cell_length_b                   12.7901(2)
_cell_length_c                   15.8962(3)
_cell_measurement_reflns_used    36220
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      78.9010
_cell_measurement_theta_min      3.6120
_cell_volume                     1590.42(6)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_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_description       plate
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.021
_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_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0558
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6199
_reflns_number_total             6827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03992g2.cif
_cod_data_source_block           mlb_562
_cod_depositor_comments
'Adding full bibliography for 7714872--7714877.cif.'
_cod_database_code               7714874
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H43 N1 P3 F6 Re1'
_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.
;
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.560
_reflns_odcompleteness_completeness 97.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_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_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) . . . . ?
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
