# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dhv-lw-07-02_isomer2dimer_270919
_database_code_depnum_ccdc_archive 'CCDC 2007155'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N2 O6 Re2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C42 H34 F12 N2 O6 P2 Re2 Ru2'
_chemical_formula_weight         1527.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H34 F12 N2 O6 P2 Re2'
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'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.53370(10)
_cell_length_b                   10.99430(10)
_cell_length_c                   11.15720(10)
_cell_angle_alpha                99.0170(10)
_cell_angle_beta                 103.0770(10)
_cell_angle_gamma                102.8080(10)
_cell_volume                     1084.116(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27102
_cell_measurement_temperature    160.03(18)
_cell_measurement_theta_max      79.5430
_cell_measurement_theta_min      4.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0192
0 2 -1 0.0132
0 -2 1 0.0192
0 1 0 0.0225
-2 1 2 0.0645
0 1 1 0.0278
0 -1 -1 0.0098
0 0 7 0.0281
0 0 -7 0.0166
-6 3 0 0.0808
4 0 4 0.0671
6 2 -2 0.0757

_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.032
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
-0.0019 -0.9998 1.0009 0.1511 0.0319 -0.0981
0.0022 1.9999 -1.0010 -0.1944 -0.1559 0.1647
-0.0022 -1.9999 1.0010 0.1944 0.1559 -0.1647
0.0003 1.0001 -0.0001 -0.0433 -0.1240 0.0666
-2.0014 1.0010 1.9993 -0.0175 -0.2863 -0.2824
-0.0013 1.0004 1.0007 0.0646 -0.2161 0.0352
0.0013 -1.0004 -1.0007 -0.0646 0.2161 -0.0352
-0.0114 0.0019 7.0057 0.7550 -0.6448 -0.2203
0.0114 -0.0019 -7.0057 -0.7550 0.6448 0.2203
-5.9944 3.0013 -0.0069 -0.6997 -0.3061 -0.6584
3.9904 0.0004 4.0077 0.8114 -0.4124 0.4463
5.9992 1.9986 -1.9952 0.2676 -0.1296 1.0545

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.453
_diffrn_reflns_theta_min         4.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.03(18)
_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 0.978
_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  29.00   0.50    0.59    --   49.37 -99.00 -60.00   56
  2  ω     41.00 110.00   0.50    0.59    --  110.00 -94.00 -30.00  138
  3  ω     73.00 112.00   0.50    0.59    --  110.00-111.00 -30.00   78
  4  ω     62.00  91.00   0.50    0.59    --  110.00 -94.00 -90.00   58
  5  ω     82.00 108.00   0.50    0.59    --  110.00-111.00-120.00   52
  6  ω     80.00 112.00   0.50    0.59    --  110.00-111.00-180.00   64
  7  ω     42.00  76.00   0.50    0.59    --  110.00-111.00-180.00   68
  8  ω     50.00  77.00   0.50    0.59    --  110.00-111.00-120.00   54
  9  ω     46.00 112.00   0.50    0.59    --  110.00-110.00 -87.00  132
 10  ω     48.00  81.00   0.50    0.59    --  110.00 -94.00  30.00   66
 11  ω     63.00 111.00   0.50    0.59    --  110.00-111.00  90.00   96
 12  ω     87.00 112.00   0.50    0.59    --  110.00-111.00 120.00   50
 13  ω     74.00 100.00   0.50    0.59    --  110.00 -77.00 120.00   52
 14  ω     39.00  65.00   0.50    0.59    --  110.00 -61.00  90.00   52
 15  ω     37.00  70.00   0.50    0.59    --  110.00 -77.00  90.00   66
 16  ω     40.00  68.00   0.50    0.59    --  110.00 -61.00 150.00   56
 17  ω     36.00  70.00   0.50    0.59    --  110.00 -77.00 120.00   68
 18  ω     33.00  59.00   0.50    0.59    --  110.00-111.00  90.00   52
 19  ω     34.00 103.00   0.50    0.59    --  110.00 -94.00  90.00  138
 20  ω     39.00  66.00   0.50    0.59    --  110.00 -61.00   0.00   54
 21  ω     36.00  70.00   0.50    0.59    --  110.00 -94.00 -60.00   68
 22  ω     36.00  71.00   0.50    0.59    --  110.00 -77.00 -30.00   70
 23  ω     95.00 168.00   0.50    0.59    --  110.00  15.00-120.00  146
 24  ω    100.00 177.00   0.50    0.59    --  110.00  30.00 -60.00  154
 25  ω    142.00 172.00   0.50    0.59    --  110.00  15.00  30.00   60
 26  ω     96.00 170.00   0.50    0.59    --  110.00  30.00 -90.00  148
 27  ω    106.00 131.00   0.50    0.59    --  110.00 111.00  30.00   50
 28  ω     86.00 111.00   0.50    0.59    --  110.00 178.00 -60.00   50
 29  ω    121.00 148.00   0.50    0.59    --  110.00 178.00 -60.00   54
 30  ω     98.00 178.00   0.50    0.59    --  110.00  30.00 -30.00  160
 31  ω     98.00 124.00   0.50    0.59    --  110.00  30.00  30.00   52
 32  ω     99.00 138.00   0.50    0.59    --  110.00  15.00  30.00   78
 33  ω     30.00 121.00   0.50    0.59    --   49.37  77.00   0.00  182
 34  ω     38.00  67.00   0.50    0.59    --  110.00 -61.00-180.00   58
 35  ω    -91.00 -12.00   0.50    0.59    --  -49.87 125.00 -90.00  158
 36  ω    -64.00 -34.00   0.50    0.59    --  -88.50  61.00-180.00   60
 37  ω     -3.00  27.00   0.50    0.59    --  -49.87  19.00-180.00   60
 38  ω    -35.00 -10.00   0.50    0.59    --  -88.50  30.00  90.00   50
 39  ω    -64.00  23.00   0.50    0.59    --  -49.87  57.00 150.00  174
 40  ω   -123.00 -78.00   0.50    0.59    --  -49.87-110.00 -87.00   90
 41  ω   -160.00-100.00   0.50    0.59    --  -88.50-111.00 120.00  120
 42  ω   -123.00 -70.00   0.50    0.59    --  -49.87-125.00 150.00  106
 43  ω     32.00  87.00   0.50    0.59    --   48.00  60.00-162.80  110
 44  ω     33.00  60.00   0.50    0.59    --   48.00  58.00 -26.23   54
 45  ω     68.00  94.00   0.50    0.59    --   48.00  58.00 -26.23   52
 46  ω     74.00 101.00   0.50    0.59    --   49.37  57.00 -60.00   54
 47  ω     33.00  60.00   0.50    0.59    --   49.37  57.00 -90.00   54
 48  ω     52.00  86.00   0.50    0.59    --   49.37  19.00  90.00   68
 49  ω     33.00  60.00   0.50    0.59    --   49.37  57.00  90.00   54
 50  ω     94.00 121.00   0.50    0.59    --   49.37  57.00 -90.00   54
 51  ω     33.00  59.00   0.50    0.59    --   49.37  57.00-120.00   52
 52  ω     33.00  69.00   0.50    0.59    --   49.37  57.00 -60.00   72
 53  ω     37.00  67.00   0.50    0.59    --   49.37  38.00-180.00   60
 54  ω     37.00  82.00   0.50    0.59    --   49.37  38.00 -60.00   90
 55  ω     85.00 112.00   0.50    0.59    --   52.00  58.00 109.01   54
 56  ω     38.00  76.00   0.50    0.59    --   52.00  58.00 109.01   76
 57  ω     37.00  89.00   0.50    0.59    --   52.00  56.00 161.76  104
 58  ω     40.00  89.00   0.50    0.59    --   56.00  58.00  -6.85   98
 59  ω    108.00 133.00   0.50    0.59    --   60.00  58.00  32.89   50
 60  ω     48.00  74.00   0.50    0.59    --   60.00  58.00  32.89   52
 61  ω     43.00  69.00   0.50    0.59    --   60.00  59.00 121.88   52
 62  ω     43.00 112.00   0.50    0.59    --   60.00  59.00 151.99  138
 63  ω     49.00 110.00   0.50    0.59    --   64.00  59.00-137.99  122
 64  ω     52.00  93.00   0.50    0.59    --   68.00  60.00 115.38   82
 65  ω     52.00 107.00   0.50    0.59    --   68.00  56.00  65.87  110
 66  ω     55.00  81.00   0.50    0.59    --   72.00  60.00-165.66   52
 67  ω     68.00  94.00   0.50    0.59    --   84.00  56.00-154.44   52
 68  ω     67.00  93.00   0.50    0.59    --   84.00  59.00   5.31   52
 69  ω     79.00 120.00   0.50    0.59    --   96.00  58.00   8.60   82
 70  ω     79.00 106.00   0.50    0.59    --   96.00  58.00-122.92   54
 71  ω    142.00 168.00   0.50    0.59    --   96.00  60.00  24.80   52
 72  ω     81.00 109.00   0.50    0.59    --   96.00  60.00  24.80   56
 73  ω     87.00 113.00   0.50    0.59    --  104.00  59.00 166.42   52
 74  ω     88.00 114.00   0.50    0.59    --  104.00  33.00 -49.36   52
 75  ω    138.00 174.00   0.50    0.59    --  104.00  59.00 166.42   72
 76  ω    141.00 177.00   0.50    0.59    --  110.00  51.00  41.07   72
 77  ω     95.00 122.00   0.50    0.59    --  110.00  51.00  41.07   54
 78  ω    153.00 178.00   0.50    0.59    --  110.00  55.00 -34.82   50
 79  ω     97.00 141.00   0.50    0.59    --  110.00  45.00 150.00   88
 80  ω    153.00 178.00   0.50    0.59    --  110.00  45.00-180.00   50
 81  ω     99.00 138.00   0.50    0.59    --  110.00  45.00-180.00   78
 82  ω     94.00 123.00   0.50    0.59    --  110.00  55.00 -34.82   58
 83  ω    136.00 172.00   0.50    0.59    --  110.00  37.00 143.22   72
 84  ω     95.00 132.00   0.50    0.59    --  110.00  37.00 143.22   74
 85  ω     98.00 124.00   0.50    0.59    --  110.00  45.00   0.00   52
 86  ω    138.00 165.00   0.50    0.59    --  110.00  39.00 119.87   54
 87  ω     97.00 124.00   0.50    0.59    --  110.00  45.00 -60.00   54
 88  ω     96.00 131.00   0.50    0.59    --  110.00  39.00 119.87   70
 89  ω    143.00 170.00   0.50    0.59    --  110.00  45.00-120.00   54
 90  ω     97.00 123.00   0.50    0.59    --  110.00  45.00-120.00   52
 91  ω    148.00 174.00   0.50    0.59    --  110.00  45.00-150.00   52
 92  ω    145.00 174.00   0.50    0.59    --  110.00  45.00   0.00   58
 93  ω     96.00 122.00   0.50    0.59    --  110.00  45.00-150.00   52
 94  ω    141.00 176.00   0.50    0.59    --  110.00  50.00  77.93   70
 95  ω    149.00 176.00   0.50    0.59    --  110.00  45.00  90.00   54
 96  ω    102.00 134.00   0.50    0.59    --  110.00  45.00  90.00   64
 97  ω     95.00 122.00   0.50    0.59    --  110.00  50.00  77.93   54
 98  ω    140.00 169.00   0.50    0.59    --  110.00  45.00  60.00   58
 99  ω     96.00 134.00   0.50    0.59    --  110.00  45.00  60.00   76
100  ω    150.00 178.00   0.50    0.59    --  110.00  45.00 150.00   56
101  ω     96.00 122.00   0.50    0.59    --  110.00  45.00 -90.00   52
102  ω     96.00 123.00   0.50    0.59    --  110.00  57.00 -48.27   54
103  ω     31.00 121.00   0.50    0.59    --   48.00  58.00 -26.23  180
104  ω     31.00 120.00   0.50    0.59    --   48.00  60.00 129.72  178
105  ω     35.00 128.00   0.50    0.59    --   49.37  38.00 -90.00  186
106  ω     33.00 123.00   0.50    0.59    --   49.37  57.00 -30.00  180
107  ω     33.00 123.00   0.50    0.59    --   49.37  57.00-180.00  180
108  ω     35.00 128.00   0.50    0.59    --   49.37  38.00  30.00  186
109  ω     33.00 123.00   0.50    0.59    --   49.37  57.00 -60.00  180
110  ω     33.00 123.00   0.50    0.59    --   49.37  57.00 120.00  180
111  ω     35.00 128.00   0.50    0.59    --   49.37  38.00  90.00  186
112  ω     33.00 123.00   0.50    0.59    --   49.37  57.00  30.00  180
113  ω     33.00 123.00   0.50    0.59    --   49.37  57.00-120.00  180
114  ω    -43.00  29.00   0.50    0.59    --  -49.87  38.00   0.00  144
115  ω    -66.00  23.00   0.50    0.59    --  -49.87  57.00 -90.00  178
116  ω     36.00 125.00   0.50    0.59    --   52.00  57.00  62.34  178
117  ω     35.00 124.00   0.50    0.59    --   52.00  60.00  -9.24  178
118  ω     39.00 129.00   0.50    0.59    --   56.00  58.00  -6.85  180
119  ω     43.00 133.00   0.50    0.59    --   60.00  59.00 151.99  180
120  ω     47.00 137.00   0.50    0.59    --   64.00  59.00-137.99  180
121  ω     51.00 140.00   0.50    0.59    --   68.00  60.00 115.38  178
122  ω     53.00 145.00   0.50    0.59    --   68.00  44.00-136.55  184
123  ω     53.00 147.00   0.50    0.59    --   68.00  32.00 -63.36  188
124  ω     52.00 142.00   0.50    0.59    --   68.00  56.00  65.87  180
125  ω     55.00 144.00   0.50    0.59    --   72.00  60.00-165.66  178
126  ω     61.00 154.00   0.50    0.59    --   76.00  36.00   0.25  186
;
_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      0.0949288000
_diffrn_orient_matrix_UB_12      -0.0432932000
_diffrn_orient_matrix_UB_13      0.1079353000
_diffrn_orient_matrix_UB_21      -0.0108983000
_diffrn_orient_matrix_UB_22      -0.1239820000
_diffrn_orient_matrix_UB_23      -0.0920301000
_diffrn_orient_matrix_UB_31      0.1432049000
_diffrn_orient_matrix_UB_32      0.0665744000
_diffrn_orient_matrix_UB_33      -0.0312315000
_diffrn_oxdiff_digest_frames     
;
012d7677090e282f365af6c7a84d7333f411826c62d
;
_diffrn_oxdiff_digest_hkl        
;
01401ae57b7d682e39fc3c7033b9f539e436b2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4333
_reflns_number_total             4611
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.127
_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     308
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.074
_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)+(0.0379P)²+2.4747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C18(H18), C7(H7), C6(H6), C16(H16), C17(H17), C5(H5),
 C8(H8), C4(H4), C12(H12), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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 0.73195(2) 0.75895(2) 0.75648(2) 0.02234(7) Uani 1 1 d . . . . .
Ru1 Ru 0.41414(3) 0.88202(2) 0.55197(2) 0.01620(7) Uani 1 1 d . . . . .
P1 P 0.86198(11) 0.53392(9) 0.20939(9) 0.0262(2) Uani 1 1 d . . . . .
F1 F 0.9150(3) 0.6878(2) 0.2363(2) 0.0371(6) Uani 1 1 d . . . . .
O1 O 0.6288(3) 0.9607(2) 0.5357(2) 0.0160(4) Uani 1 1 d . . . . .
F2 F 0.8067(3) 0.3810(2) 0.1799(3) 0.0427(6) Uani 1 1 d . . . . .
F5 F 1.0166(3) 0.5333(3) 0.2974(3) 0.0585(8) Uani 1 1 d . . . . .
F3 F 0.9296(4) 0.5270(3) 0.0921(3) 0.0551(8) Uani 1 1 d . . . . .
O3 O 0.4466(4) 0.9740(3) 0.8279(3) 0.0381(7) Uani 1 1 d . . . . .
F6 F 0.7928(4) 0.5444(3) 0.3255(3) 0.0605(9) Uani 1 1 d . . . . .
O2 O 0.1071(3) 0.7356(3) 0.5524(3) 0.0382(7) Uani 1 1 d . . . . .
N1 N 0.4055(3) 0.7977(3) 0.3639(3) 0.0184(6) Uani 1 1 d . . . . .
F4 F 0.7059(3) 0.5358(3) 0.1203(3) 0.0568(8) Uani 1 1 d . . . . .
C2 C 0.6411(4) 0.7502(3) 0.5509(3) 0.0179(7) Uani 1 1 d . . . . .
C21 C 0.4373(4) 0.9460(3) 0.7229(3) 0.0229(7) Uani 1 1 d . . . . .
C15 C 0.5415(4) 0.7961(3) 0.3493(3) 0.0179(6) Uani 1 1 d . . . . .
C1 C 0.5162(4) 0.7457(3) 0.6018(3) 0.0193(7) Uani 1 1 d . . . . .
C13 C 0.6649(4) 0.8525(3) 0.4733(3) 0.0192(7) Uani 1 1 d . . . . .
C19 C 0.2847(4) 0.7516(3) 0.2641(3) 0.0235(7) Uani 1 1 d . . . . .
H19 H 0.189074 0.753208 0.274867 0.028 Uiso 1 1 calc R . . . .
C3 C 0.7252(5) 0.6586(4) 0.5654(3) 0.0251(8) Uani 1 1 d . . . . .
H3 H 0.806588 0.660661 0.529243 0.030 Uiso 1 1 calc R . . . .
C18 C 0.2964(5) 0.7018(4) 0.1459(4) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.209888 0.669705 0.076298 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8201(4) 0.8901(4) 0.4563(4) 0.0233(7) Uani 1 1 d . . . . .
H14A H 0.826201 0.956283 0.406782 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.841845 0.815130 0.412019 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.893034 0.923224 0.539046 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.7992(6) 0.9579(4) 0.8726(4) 0.0398(11) Uani 1 1 d . . . . .
H7 H 0.758566 1.027715 0.859498 0.048 Uiso 1 1 calc R . . . .
C20 C 0.2226(5) 0.7921(4) 0.5499(4) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.4863(4) 0.6564(3) 0.6780(4) 0.0248(8) Uani 1 1 d . . . . .
H6 H 0.409822 0.657348 0.719603 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5610(4) 0.7475(3) 0.2339(3) 0.0243(7) Uani 1 1 d . . . . .
H16 H 0.657814 0.746983 0.225364 0.029 Uiso 1 1 calc R . . . .
C17 C 0.4360(5) 0.6996(4) 0.1307(4) 0.0285(8) Uani 1 1 d . . . . .
H17 H 0.446326 0.665573 0.050403 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5711(5) 0.5656(4) 0.6919(4) 0.0315(9) Uani 1 1 d . . . . .
H5 H 0.548802 0.504662 0.741184 0.038 Uiso 1 1 calc R . . . .
C8 C 0.9169(6) 0.9386(5) 0.8204(4) 0.0445(12) Uani 1 1 d . . . . .
H8 H 0.955016 0.994837 0.771893 0.053 Uiso 1 1 calc R . . . .
C4 C 0.6865(5) 0.5647(4) 0.6341(4) 0.0306(9) Uani 1 1 d . . . . .
H4 H 0.739004 0.501003 0.640979 0.037 Uiso 1 1 calc R . . . .
C12 C 0.7427(6) 0.8744(5) 0.9434(4) 0.0401(11) Uani 1 1 d . . . . .
H12 H 0.663460 0.887603 0.977839 0.048 Uiso 1 1 calc R . . . .
C9 C 0.9774(5) 0.8341(5) 0.8415(4) 0.0439(12) Uani 1 1 d . . . . .
H9 H 1.057577 0.821220 0.808186 0.053 Uiso 1 1 calc R . . . .
C10 C 0.9182(5) 0.7495(5) 0.9118(4) 0.0410(11) Uani 1 1 d . . . . .
H10 H 0.956451 0.678209 0.923841 0.049 Uiso 1 1 calc R . . . .
C11 C 0.8024(6) 0.7714(5) 0.9638(4) 0.0417(11) Uani 1 1 d . . . . .
H11 H 0.764375 0.716059 1.013157 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 2.240(3) . ?
Re1 C1 2.327(3) . ?
Re1 C3 2.221(4) . ?
Re1 C7 2.233(4) . ?
Re1 C6 2.262(4) . ?
Re1 C5 2.228(4) . ?
Re1 C8 2.228(4) . ?
Re1 C4 2.240(4) . ?
Re1 C12 2.233(4) . ?
Re1 C9 2.225(4) . ?
Re1 C10 2.216(4) . ?
Re1 C11 2.231(4) . ?
Ru1 O1 2.186(2) 2_676 ?
Ru1 O1 2.098(2) . ?
Ru1 N1 2.132(3) . ?
Ru1 C21 1.871(4) . ?
Ru1 C1 2.041(3) . ?
Ru1 C20 1.866(4) . ?
P1 F1 1.613(3) . ?
P1 F2 1.602(3) . ?
P1 F5 1.577(3) . ?
P1 F3 1.583(3) . ?
P1 F6 1.581(3) . ?
P1 F4 1.598(3) . ?
O1 C13 1.432(4) . ?
O3 C21 1.142(5) . ?
O2 C20 1.147(5) . ?
N1 C15 1.347(5) . ?
N1 C19 1.344(5) . ?
C2 C1 1.426(5) . ?
C2 C13 1.531(5) . ?
C2 C3 1.426(5) . ?
C15 C13 1.534(5) . ?
C15 C16 1.384(5) . ?
C1 C6 1.419(5) . ?
C13 C14 1.509(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.415(8) . ?
C7 C12 1.399(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.423(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.397(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(8) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.402(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(7) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C1 36.32(13) . . ?
C2 Re1 C6 65.83(14) . . ?
C2 Re1 C4 66.34(13) . . ?
C3 Re1 C2 37.28(12) . . ?
C3 Re1 C1 65.99(13) . . ?
C3 Re1 C7 139.02(17) . . ?
C3 Re1 C6 78.49(15) . . ?
C3 Re1 C5 66.29(16) . . ?
C3 Re1 C8 110.23(18) . . ?
C3 Re1 C4 36.90(15) . . ?
C3 Re1 C12 175.44(16) . . ?
C3 Re1 C9 100.69(16) . . ?
C3 Re1 C11 146.98(16) . . ?
C7 Re1 C2 112.47(15) . . ?
C7 Re1 C1 105.42(14) . . ?
C7 Re1 C6 119.20(17) . . ?
C7 Re1 C4 174.05(18) . . ?
C6 Re1 C1 36.00(13) . . ?
C5 Re1 C2 78.04(14) . . ?
C5 Re1 C1 65.32(13) . . ?
C5 Re1 C7 149.52(19) . . ?
C5 Re1 C6 36.94(14) . . ?
C5 Re1 C4 36.43(17) . . ?
C5 Re1 C12 117.55(19) . . ?
C5 Re1 C11 100.76(18) . . ?
C8 Re1 C2 103.46(15) . . ?
C8 Re1 C1 120.32(16) . . ?
C8 Re1 C7 37.0(2) . . ?
C8 Re1 C6 150.59(17) . . ?
C8 Re1 C5 172.25(18) . . ?
C8 Re1 C4 137.1(2) . . ?
C8 Re1 C12 66.3(2) . . ?
C8 Re1 C11 78.45(18) . . ?
C4 Re1 C1 77.16(13) . . ?
C4 Re1 C6 66.05(15) . . ?
C12 Re1 C2 139.44(15) . . ?
C12 Re1 C1 112.79(15) . . ?
C12 Re1 C7 36.51(19) . . ?
C12 Re1 C6 103.11(17) . . ?
C12 Re1 C4 147.65(18) . . ?
C9 Re1 C2 118.28(16) . . ?
C9 Re1 C1 150.77(17) . . ?
C9 Re1 C7 66.67(19) . . ?
C9 Re1 C6 171.88(17) . . ?
C9 Re1 C5 135.33(18) . . ?
C9 Re1 C8 37.3(2) . . ?
C9 Re1 C4 108.43(17) . . ?
C9 Re1 C12 78.33(18) . . ?
C9 Re1 C11 66.29(19) . . ?
C10 Re1 C2 148.53(16) . . ?
C10 Re1 C1 172.04(16) . . ?
C10 Re1 C3 115.41(16) . . ?
C10 Re1 C7 78.76(17) . . ?
C10 Re1 C6 136.05(17) . . ?
C10 Re1 C5 107.62(17) . . ?
C10 Re1 C8 67.09(19) . . ?
C10 Re1 C4 99.35(16) . . ?
C10 Re1 C12 66.45(18) . . ?
C10 Re1 C9 37.1(2) . . ?
C10 Re1 C11 36.88(19) . . ?
C11 Re1 C2 174.59(16) . . ?
C11 Re1 C1 138.40(17) . . ?
C11 Re1 C7 65.97(17) . . ?
C11 Re1 C6 110.04(17) . . ?
C11 Re1 C4 115.78(16) . . ?
C11 Re1 C12 36.61(17) . . ?
O1 Ru1 O1 80.63(9) . 2_676 ?
O1 Ru1 N1 76.13(10) . . ?
N1 Ru1 O1 82.06(10) . 2_676 ?
C21 Ru1 O1 103.36(12) . 2_676 ?
C21 Ru1 O1 101.15(14) . . ?
C21 Ru1 N1 173.58(13) . . ?
C21 Ru1 C1 88.77(14) . . ?
C1 Ru1 O1 158.70(12) . 2_676 ?
C1 Ru1 O1 79.87(12) . . ?
C1 Ru1 N1 85.03(12) . . ?
C20 Ru1 O1 102.46(13) . 2_676 ?
C20 Ru1 O1 171.96(13) . . ?
C20 Ru1 N1 96.82(14) . . ?
C20 Ru1 C21 85.45(17) . . ?
C20 Ru1 C1 95.83(15) . . ?
F2 P1 F1 178.75(16) . . ?
F5 P1 F1 89.92(15) . . ?
F5 P1 F2 91.23(16) . . ?
F5 P1 F3 90.1(2) . . ?
F5 P1 F6 91.0(2) . . ?
F5 P1 F4 179.53(18) . . ?
F3 P1 F1 89.35(15) . . ?
F3 P1 F2 90.15(15) . . ?
F3 P1 F4 89.8(2) . . ?
F6 P1 F1 89.27(15) . . ?
F6 P1 F2 91.21(16) . . ?
F6 P1 F3 178.2(2) . . ?
F6 P1 F4 89.1(2) . . ?
F4 P1 F1 89.62(15) . . ?
F4 P1 F2 89.23(16) . . ?
Ru1 O1 Ru1 99.37(9) . 2_676 ?
C13 O1 Ru1 102.95(19) . . ?
C13 O1 Ru1 123.75(19) . 2_676 ?
C15 N1 Ru1 112.5(2) . . ?
C19 N1 Ru1 127.9(3) . . ?
C19 N1 C15 119.6(3) . . ?
C1 C2 Re1 75.16(19) . . ?
C1 C2 C13 114.0(3) . . ?
C1 C2 C3 120.7(3) . . ?
C13 C2 Re1 130.8(2) . . ?
C3 C2 Re1 70.7(2) . . ?
C3 C2 C13 125.2(3) . . ?
O3 C21 Ru1 173.9(3) . . ?
N1 C15 C13 112.0(3) . . ?
N1 C15 C16 121.8(3) . . ?
C16 C15 C13 126.2(3) . . ?
Ru1 C1 Re1 131.54(16) . . ?
C2 C1 Re1 68.52(18) . . ?
C2 C1 Ru1 109.9(2) . . ?
C6 C1 Re1 69.5(2) . . ?
C6 C1 Ru1 131.4(3) . . ?
C6 C1 C2 118.6(3) . . ?
O1 C13 C2 106.4(3) . . ?
O1 C13 C15 106.7(3) . . ?
O1 C13 C14 110.8(3) . . ?
C2 C13 C15 103.8(3) . . ?
C14 C13 C2 114.7(3) . . ?
C14 C13 C15 113.9(3) . . ?
N1 C19 H19 119.2 . . ?
N1 C19 C18 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
Re1 C3 H3 127.4 . . ?
C2 C3 Re1 72.1(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 Re1 72.3(2) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Re1 C7 H7 129.5 . . ?
C8 C7 Re1 71.3(2) . . ?
C8 C7 H7 119.9 . . ?
C12 C7 Re1 71.7(2) . . ?
C12 C7 H7 119.9 . . ?
C12 C7 C8 120.2(4) . . ?
O2 C20 Ru1 177.6(3) . . ?
Re1 C6 H6 127.1 . . ?
C1 C6 Re1 74.5(2) . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.9(4) . . ?
C5 C6 Re1 70.3(2) . . ?
C5 C6 H6 120.1 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
Re1 C5 H5 127.5 . . ?
C6 C5 Re1 72.8(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 Re1 72.3(2) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
Re1 C8 H8 129.0 . . ?
C7 C8 Re1 71.7(3) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 Re1 71.2(3) . . ?
C9 C8 H8 120.3 . . ?
Re1 C4 H4 130.5 . . ?
C3 C4 Re1 70.8(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 Re1 71.3(2) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
Re1 C12 H12 129.2 . . ?
C7 C12 Re1 71.8(2) . . ?
C7 C12 H12 119.8 . . ?
C7 C12 C11 120.4(5) . . ?
C11 C12 Re1 71.6(3) . . ?
C11 C12 H12 119.8 . . ?
Re1 C9 H9 129.9 . . ?
C8 C9 Re1 71.5(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 Re1 71.1(3) . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
Re1 C10 H10 128.0 . . ?
C9 C10 Re1 71.8(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 Re1 72.1(2) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
Re1 C11 H11 130.0 . . ?
C12 C11 Re1 71.8(2) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 Re1 71.0(2) . . ?
C10 C11 H11 119.8 . . ?

_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 2.329
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# 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_dhv-230-01_peak2_230119
_database_code_depnum_ccdc_archive 'CCDC 2007156'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 F3 N O5 Re Ru, C2 F3 O2'
_chemical_formula_sum            'C25 H18 F6 N O7 Re Ru'
_chemical_formula_weight         845.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H17 N O7 Re Ru F6'
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'
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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.55040(10)
_cell_length_b                   17.4219(2)
_cell_length_c                   14.64830(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.8060(10)
_cell_angle_gamma                90
_cell_volume                     2625.50(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38859
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      79.1650
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.359
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 2 -5 0.0174
-6 -2 5 0.0098
-2 -11 2 0.0235
2 11 -2 0.0128
0 -10 5 0.0353
0 -6 -8 0.0485
5 -6 -5 0.0238
7 -1 -2 0.0258
-5 6 5 0.0133
0 9 6 0.0405
-4 0 -6 0.0546
-2 2 9 0.0406
5 8 -3 0.0175

_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.027
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
6.2598 1.6137 -5.4402 0.4571 0.7474 0.4822
-6.2515 -1.5781 5.4755 -0.4584 -0.7495 -0.4776
-2.1331 -10.6544 1.8034 0.5225 -0.4962 -0.6933
2.0355 10.6757 -1.9518 -0.5345 0.5075 0.6758
0.1185 -9.7856 4.6101 0.7023 -0.6660 -0.2515
-0.2341 -6.2308 -7.6581 0.3401 0.5571 -0.7576
5.2062 -6.1216 -4.9301 0.8785 0.4776 -0.0093
6.8182 -1.0645 -2.1198 0.7151 0.3892 0.5806
-5.2062 6.1216 4.9301 -0.8785 -0.4776 0.0093
0.1348 8.9902 5.5792 -0.5502 -0.2986 0.7798
-4.1551 0.3986 -6.0881 -0.4727 0.4471 -0.7594
-2.2970 2.3267 9.2280 -0.3112 -0.8797 0.3597
4.9543 7.5275 -3.2160 -0.0501 0.6419 0.7652

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56056
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.556
_diffrn_reflns_theta_min         4.002
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  22.00   0.50    0.71    --  -49.62  57.00 150.00  164
  2  ω    -58.00 -21.00   0.50    2.85    --  -88.50  30.00 120.00   74
  3  ω    -66.00 -40.00   0.50    2.85    --  -88.50  30.00  60.00   52
  4  ω   -111.00 -70.00   0.50    0.71    --  -49.62-125.00 150.00   82
  5  ω   -121.00 -74.00   0.50    0.71    --  -49.62-125.00 -30.00   94
  6  ω   -121.00 -91.00   0.50    0.71    --  -49.62-125.00-180.00   60
  7  ω     44.00  96.00   0.50    0.71    --   49.62-125.00   0.00  104
  8  ω     57.00  99.00   0.50    2.85    --  110.00 -94.00  90.00   84
  9  ω     43.00  69.00   0.50    2.85    --  110.00 -45.00  30.00   52
 10  ω     95.00 125.00   0.50    2.85    --  110.00 -15.00  60.00   60
 11  ω    102.00 127.00   0.50    2.85    --  110.00 -61.00 -60.00   50
 12  ω     97.00 127.00   0.50    2.85    --  110.00 -77.00 -60.00   60
 13  ω     86.00 112.00   0.50    2.85    --  110.00 -15.00 -90.00   52
 14  ω     70.00  95.00   0.50    2.85    --  110.00 -61.00 -60.00   50
 15  ω     43.00  98.00   0.50    2.85    --  110.00-111.00-120.00  110
 16  ω     38.00  77.00   0.50    2.85    --  110.00 -45.00 -60.00   78
 17  ω     48.00  73.00   0.50    2.85    --  110.00 -45.00   0.00   50
 18  ω     46.00  79.00   0.50    2.85    --  110.00 -15.00  60.00   66
 19  ω     36.00  67.00   0.50    2.85    --  110.00 -45.00 120.00   62
 20  ω     41.00  67.00   0.50    2.85    --  110.00 -45.00  60.00   52
 21  ω     31.00  66.00   0.50    2.85    --  110.00 -30.00 120.00   70
 22  ω     32.00  67.00   0.50    2.85    --  110.00 -30.00  30.00   70
 23  ω     34.00  66.00   0.50    2.85    --  110.00 -30.00 -60.00   64
 24  ω     35.00  61.00   0.50    2.85    --  110.00 -45.00 -90.00   52
 25  ω     36.00  84.00   0.50    2.85    --  110.00 -77.00 -60.00   96
 26  ω     32.00  69.00   0.50    2.85    --  110.00 -30.00-150.00   74
 27  ω     38.00  97.00   0.50    2.85    --  110.00 -61.00-180.00  118
 28  ω     35.00  74.00   0.50    2.85    --  110.00 -45.00-150.00   78
 29  ω     32.00  57.00   0.50    2.85    --  110.00 -15.00 -90.00   50
 30  ω     -2.00  23.00   0.50    0.71    --  -49.62  57.00  90.00   50
 31  ω     -4.00  22.00   0.50    0.71    --  -49.62  19.00   0.00   52
 32  ω    -33.00  -7.00   0.50    0.71    --  -49.62  19.00   0.00   52
 33  ω    -64.00 -27.00   0.50    0.71    --  -49.62  57.00  90.00   74
 34  ω     54.00  80.00   0.50    0.71    --   49.62  57.00 150.00   52
 35  ω     74.00 112.00   0.50    0.71    --   49.62  57.00  90.00   76
 36  ω     86.00 111.00   0.50    0.71    --   49.62  57.00-180.00   50
 37  ω     65.00 107.00   0.50    0.71    --   49.62  57.00   0.00   84
 38  ω     35.00  68.00   0.50    0.71    --   49.62  57.00  90.00   66
 39  ω     44.00  70.00   0.50    0.71    --   49.62  57.00-180.00   52
 40  ω     35.00  81.00   0.50    0.71    --   49.62  57.00-150.00   92
 41  ω    -68.00 -42.00   0.50    2.85    --  -88.50  41.00  59.64   52
 42  ω    -69.00 -43.00   0.50    2.85    --  -88.50  30.00   0.00   52
 43  ω    -71.00 -38.00   0.50    2.85    --  -88.50  59.00   9.61   66
 44  ω    106.00 133.00   0.50    2.85    --  110.00  30.00 -60.00   54
 45  ω    144.00 178.00   0.50    2.85    --  110.00  30.00-150.00   68
 46  ω    112.00 167.00   0.50    2.85    --  110.00  30.00 120.00  110
 47  ω     95.00 140.00   0.50    2.85    --  110.00  30.00-150.00   90
 48  ω     97.00 125.00   0.50    2.85    --  110.00  45.00 -30.00   56
 49  ω    108.00 134.00   0.50    2.85    --  110.00  30.00   0.00   52
 50  ω     95.00 124.00   0.50    2.85    --  110.00  48.00   4.86   58
 51  ω    100.00 142.00   0.50    2.85    --  110.00  45.00 150.00   84
 52  ω    114.00 169.00   0.50    2.85    --  110.00  45.00  90.00  110
 53  ω     99.00 142.00   0.50    2.85    --  110.00  45.00  30.00   86
 54  ω     96.00 121.00   0.50    2.85    --  110.00  45.00   0.00   50
 55  ω    124.00 164.00   0.50    2.85    --  110.00  15.00-120.00   80
 56  ω    144.00 178.00   0.50    2.85    --  110.00  45.00  60.00   68
 57  ω    102.00 128.00   0.50    2.85    --  110.00  45.00 -60.00   52
 58  ω    125.00 178.00   0.50    2.85    --  110.00  45.00-180.00  106
 59  ω    108.00 134.00   0.50    2.85    --  110.00  30.00  30.00   52
 60  ω    101.00 126.00   0.50    2.85    --  110.00  30.00 150.00   50
 61  ω    104.00 129.00   0.50    2.85    --  110.00  45.00  60.00   50
 62  ω     95.00 152.00   0.50    2.85    --  110.00  53.00 -52.67  114
 63  ω     99.00 178.00   0.50    2.85    --  110.00  47.00 165.30  158
 64  ω      4.00  29.00   0.50    0.71    --  -49.62  38.00 -60.00   50
 65  ω     94.00 120.00   0.50    2.85    --  110.00  54.00 -79.45   52
 66  ω     94.00 119.00   0.50    2.85    --  110.00  53.00 -15.32   50
 67  ω    -66.00  24.00   0.50    0.71    --  -49.62  57.00-120.00  180
 68  ω     33.00 123.00   0.50    0.71    --   49.62  57.00 -90.00  180
 69  ω     33.00 123.00   0.50    0.71    --   49.62  57.00 120.00  180
 70  ω     33.00 123.00   0.50    0.71    --   49.62  57.00 -30.00  180
 71  ω     33.00 123.00   0.50    0.71    --   49.62  57.00-135.69  180
 72  ω     33.00 123.00   0.50    0.71    --   49.62  57.00  30.00  180
 73  ω     33.00 123.00   0.50    0.71    --   49.62  57.00  60.00  180
 74  ω     33.00 123.00   0.50    0.71    --   49.62  57.00-180.00  180
 75  ω     33.00 103.00   0.50    0.71    --   49.62  57.00 150.00  140
 76  ω     33.00 123.00   0.50    0.71    --   49.62  57.00 -60.00  180
;
_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      0.0966604000
_diffrn_orient_matrix_UB_12      -0.0671658000
_diffrn_orient_matrix_UB_13      0.0072763000
_diffrn_orient_matrix_UB_21      0.0318029000
_diffrn_orient_matrix_UB_22      0.0243708000
_diffrn_orient_matrix_UB_23      -0.0935531000
_diffrn_orient_matrix_UB_31      0.1098228000
_diffrn_orient_matrix_UB_32      0.0520904000
_diffrn_orient_matrix_UB_33      0.0531840000
_diffrn_oxdiff_digest_frames     
;
01704dc373fa4543a7560dbf2565dae83b064586dfe
;
_diffrn_oxdiff_digest_hkl        
;
013f2c87de60a93fbbcc22a8a420737feaef1f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                5443
_reflns_number_total             5651
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.230
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.090
_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)+(0.0420P)²+6.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0838
_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, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C13-H1
 1.89611 with sigma of 0.02
 Ru1-H1
 2.844534 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.3458(4) 0.1212(2) 0.2766(3) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.4750(4) 0.1099(2) 0.2641(3) 0.0365(9) Uani 1 1 d . . . . .
C3 C 0.5028(5) 0.0522(3) 0.2035(3) 0.0434(10) Uani 1 1 d . . . . .
H3 H 0.592(6) 0.046(3) 0.197(4) 0.052 Uiso 1 1 d R . . . .
C4 C 0.4008(5) 0.0047(3) 0.1533(3) 0.0456(10) Uani 1 1 d . . . . .
H4 H 0.415(6) -0.033(3) 0.110(4) 0.055 Uiso 1 1 d R . . . .
C5 C 0.2732(5) 0.0170(2) 0.1635(3) 0.0410(9) Uani 1 1 d . . . . .
H5 H 0.201(5) -0.017(3) 0.130(4) 0.049 Uiso 1 1 d R . . . .
C6 C 0.2452(4) 0.0759(2) 0.2231(3) 0.0367(9) Uani 1 1 d . . . . .
C7 C 0.3240(5) 0.2525(3) 0.0865(3) 0.0442(10) Uani 1 1 d . . . . .
H7 H 0.327(5) 0.296(3) 0.126(4) 0.053 Uiso 1 1 d R . . . .
C8 C 0.4377(5) 0.2275(3) 0.0615(4) 0.0498(11) Uani 1 1 d . . . . .
H8 H 0.516(6) 0.253(4) 0.086(4) 0.060 Uiso 1 1 d R . . . .
C9 C 0.4338(6) 0.1647(4) 0.0003(4) 0.0562(13) Uani 1 1 d . . . . .
H6 H 0.154(6) 0.081(4) 0.227(4) 0.067 Uiso 1 1 d R . . . .
H9 H 0.511(7) 0.148(4) -0.015(5) 0.067 Uiso 1 1 d R . . . .
C10 C 0.3141(6) 0.1275(3) -0.0355(3) 0.0568(14) Uani 1 1 d . . . . .
H10 H 0.313(6) 0.081(4) -0.075(5) 0.068 Uiso 1 1 d R . . . .
C11 C 0.1994(5) 0.1528(3) -0.0109(3) 0.0495(11) Uani 1 1 d . . . . .
H11 H 0.130(6) 0.123(3) -0.030(5) 0.059 Uiso 1 1 d R . . . .
C12 C 0.2052(5) 0.2155(3) 0.0507(3) 0.0449(10) Uani 1 1 d . . . . .
H12 H 0.131(6) 0.232(3) 0.064(4) 0.054 Uiso 1 1 d R . . . .
C13 C 0.5779(4) 0.1590(2) 0.3282(3) 0.0387(9) Uani 1 1 d D . . . .
C14 C 0.7040(5) 0.1697(3) 0.2973(4) 0.0510(11) Uani 1 1 d . . . . .
H14A H 0.687307 0.196884 0.237247 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.742329 0.119390 0.290162 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.764393 0.199707 0.344386 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5927(5) 0.1220(2) 0.4249(3) 0.0420(10) Uani 1 1 d . . . . .
C16 C 0.6996(6) 0.0794(3) 0.4715(4) 0.0564(14) Uani 1 1 d . . . . .
H16 H 0.771952 0.070864 0.444023 0.068 Uiso 1 1 calc R . . . .
C17 C 0.6974(6) 0.0500(3) 0.5587(4) 0.0626(17) Uani 1 1 d . . . . .
H17 H 0.768680 0.020602 0.592009 0.075 Uiso 1 1 calc R . . . .
C18 C 0.5924(7) 0.0632(3) 0.5972(4) 0.0613(17) Uani 1 1 d . . . . .
H18 H 0.590814 0.043331 0.657302 0.074 Uiso 1 1 calc R . . . .
C19 C 0.4885(6) 0.1056(2) 0.5478(3) 0.0492(12) Uani 1 1 d . . . . .
H19 H 0.415662 0.114851 0.574518 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2252(5) 0.2658(3) 0.2939(3) 0.0401(9) Uani 1 1 d . . . . .
C21 C 0.1994(5) 0.1648(3) 0.4134(3) 0.0456(10) Uani 1 1 d . . . . .
C40 C 0.3162(4) 0.3356(3) 0.5009(3) 0.0384(9) Uani 1 1 d . . . . .
C41 C 0.3707(5) 0.3905(3) 0.5841(3) 0.0465(10) Uani 1 1 d . . . . .
C42 C 0.5282(5) 0.3954(3) 0.2382(3) 0.0441(10) Uani 1 1 d . . . . .
C43 C 0.5853(6) 0.4532(3) 0.1822(4) 0.0587(14) Uani 1 1 d . . . . .
F40 F 0.4315(4) 0.3524(2) 0.6597(2) 0.0636(8) Uani 1 1 d . . . . .
F41 F 0.2794(4) 0.4334(2) 0.6078(3) 0.0737(10) Uani 1 1 d . . . . .
F42 F 0.4572(4) 0.43901(19) 0.5617(3) 0.0687(9) Uani 1 1 d . . . . .
F43 F 0.7130(4) 0.4574(3) 0.2044(4) 0.1100(17) Uani 1 1 d . . . . .
F44 F 0.5459(5) 0.52563(19) 0.1926(3) 0.0889(12) Uani 1 1 d . . . . .
F45 F 0.5478(7) 0.4410(3) 0.0915(3) 0.124(2) Uani 1 1 d . . . . .
N1 N 0.4896(4) 0.13397(18) 0.4621(3) 0.0413(9) Uani 1 1 d . . . . .
O1 O 0.5187(3) 0.23184(15) 0.3396(2) 0.0366(6) Uani 1 1 d D . . . .
H1 H 0.547(3) 0.2646(13) 0.305(3) 0.055 Uiso 1 1 d DR . . . .
O2 O 0.1496(4) 0.2998(2) 0.2426(3) 0.0566(9) Uani 1 1 d . . . . .
O3 O 0.1085(5) 0.1405(3) 0.4333(3) 0.0703(12) Uani 1 1 d . . . . .
O40 O 0.3934(3) 0.28581(17) 0.4900(2) 0.0427(7) Uani 1 1 d . . . . .
O41 O 0.2069(4) 0.3506(2) 0.4552(3) 0.0605(10) Uani 1 1 d . . . . .
O42 O 0.5816(4) 0.3316(2) 0.2411(3) 0.0606(10) Uani 1 1 d . . . . .
O43 O 0.4376(6) 0.4141(3) 0.2692(5) 0.104(2) Uani 1 1 d . . . . .
Re1 Re 0.34876(2) 0.12767(2) 0.12034(2) 0.03598(7) Uani 1 1 d . . . . .
Ru1 Ru 0.34395(3) 0.20362(2) 0.37711(2) 0.03344(9) Uani 1 1 d 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
C1 C2 1.429(6) . ?
C1 C6 1.412(6) . ?
C1 Re1 2.299(4) . ?
C1 Ru1 2.060(4) . ?
C2 C3 1.414(6) . ?
C2 C13 1.530(6) . ?
C2 Re1 2.249(4) . ?
C3 C4 1.426(7) . ?
C3 Re1 2.231(4) . ?
C4 C5 1.403(7) . ?
C4 Re1 2.237(5) . ?
C5 C6 1.422(6) . ?
C5 Re1 2.231(4) . ?
C6 Re1 2.236(4) . ?
C7 C8 1.399(8) . ?
C7 C12 1.402(7) . ?
C7 Re1 2.233(4) . ?
C8 C9 1.410(8) . ?
C8 Re1 2.238(5) . ?
C9 C10 1.413(8) . ?
C9 Re1 2.240(5) . ?
C10 C11 1.409(9) . ?
C10 Re1 2.231(5) . ?
C11 C12 1.409(8) . ?
C11 Re1 2.242(5) . ?
C12 Re1 2.234(5) . ?
C13 C14 1.509(7) . ?
C13 C15 1.532(6) . ?
C13 O1 1.441(5) . ?
C15 C16 1.396(6) . ?
C15 N1 1.337(7) . ?
C16 C17 1.382(9) . ?
C17 C18 1.368(10) . ?
C18 C19 1.386(7) . ?
C19 N1 1.352(6) . ?
C20 O2 1.133(5) . ?
C20 Ru1 1.885(4) . ?
C21 O3 1.145(6) . ?
C21 Ru1 1.850(5) . ?
C40 C41 1.555(6) . ?
C40 O40 1.224(5) . ?
C40 O41 1.227(6) . ?
C41 F40 1.329(6) . ?
C41 F41 1.325(6) . ?
C41 F42 1.336(6) . ?
C42 C43 1.506(7) . ?
C42 O42 1.243(6) . ?
C42 O43 1.191(7) . ?
C43 F43 1.316(7) . ?
C43 F44 1.347(7) . ?
C43 F45 1.317(7) . ?
N1 Ru1 2.130(3) . ?
O1 Ru1 2.096(3) . ?
O40 Ru1 2.162(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Re1 69.8(2) . . ?
C2 C1 Ru1 110.4(3) . . ?
C6 C1 C2 118.2(4) . . ?
C6 C1 Re1 69.5(2) . . ?
C6 C1 Ru1 131.4(3) . . ?
Ru1 C1 Re1 132.96(18) . . ?
C1 C2 C13 114.3(4) . . ?
C1 C2 Re1 73.6(2) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C13 124.4(4) . . ?
C3 C2 Re1 70.9(2) . . ?
C13 C2 Re1 133.6(3) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 Re1 72.3(2) . . ?
C4 C3 Re1 71.6(3) . . ?
C3 C4 Re1 71.2(3) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 Re1 71.5(3) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 Re1 71.9(3) . . ?
C6 C5 Re1 71.6(2) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 Re1 74.3(2) . . ?
C5 C6 Re1 71.2(3) . . ?
C8 C7 C12 120.4(5) . . ?
C8 C7 Re1 72.0(3) . . ?
C12 C7 Re1 71.8(3) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 Re1 71.6(3) . . ?
C9 C8 Re1 71.7(3) . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 Re1 71.6(3) . . ?
C10 C9 Re1 71.2(3) . . ?
C9 C10 Re1 71.9(3) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 Re1 72.1(3) . . ?
C10 C11 Re1 71.2(3) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 Re1 71.4(3) . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 Re1 71.6(3) . . ?
C11 C12 Re1 72.0(3) . . ?
C2 C13 C15 104.2(4) . . ?
C14 C13 C2 116.0(4) . . ?
C14 C13 C15 114.4(4) . . ?
O1 C13 C2 107.2(3) . . ?
O1 C13 C14 111.1(4) . . ?
O1 C13 C15 102.8(3) . . ?
C16 C15 C13 125.5(5) . . ?
N1 C15 C13 112.7(4) . . ?
N1 C15 C16 121.7(5) . . ?
C17 C16 C15 118.2(6) . . ?
C18 C17 C16 120.0(5) . . ?
C17 C18 C19 119.6(5) . . ?
N1 C19 C18 120.7(6) . . ?
O2 C20 Ru1 176.3(4) . . ?
O3 C21 Ru1 178.2(5) . . ?
O40 C40 C41 113.4(4) . . ?
O40 C40 O41 130.7(4) . . ?
O41 C40 C41 115.9(4) . . ?
F40 C41 C40 111.9(4) . . ?
F40 C41 F42 106.9(4) . . ?
F41 C41 C40 112.8(4) . . ?
F41 C41 F40 107.9(4) . . ?
F41 C41 F42 106.5(4) . . ?
F42 C41 C40 110.5(4) . . ?
O42 C42 C43 112.6(5) . . ?
O43 C42 C43 118.4(5) . . ?
O43 C42 O42 128.9(5) . . ?
F43 C43 C42 114.4(5) . . ?
F43 C43 F44 104.2(5) . . ?
F43 C43 F45 108.7(6) . . ?
F44 C43 C42 113.2(5) . . ?
F45 C43 C42 112.0(4) . . ?
F45 C43 F44 103.5(5) . . ?
C15 N1 C19 119.8(4) . . ?
C15 N1 Ru1 113.4(3) . . ?
C19 N1 Ru1 126.7(4) . . ?
C13 O1 Ru1 104.7(2) . . ?
C40 O40 Ru1 121.0(3) . . ?
C2 Re1 C1 36.60(16) . . ?
C3 Re1 C1 66.20(16) . . ?
C3 Re1 C2 36.79(15) . . ?
C3 Re1 C4 37.21(17) . . ?
C3 Re1 C5 66.34(18) . . ?
C3 Re1 C6 78.49(18) . . ?
C3 Re1 C7 136.95(18) . . ?
C3 Re1 C8 110.6(2) . . ?
C3 Re1 C9 103.2(2) . . ?
C3 Re1 C11 150.67(19) . . ?
C3 Re1 C12 172.38(17) . . ?
C4 Re1 C1 78.17(16) . . ?
C4 Re1 C2 66.43(16) . . ?
C4 Re1 C8 136.4(2) . . ?
C4 Re1 C9 108.9(2) . . ?
C4 Re1 C11 117.66(19) . . ?
C5 Re1 C1 65.86(15) . . ?
C5 Re1 C2 77.91(16) . . ?
C5 Re1 C4 36.60(19) . . ?
C5 Re1 C6 37.11(16) . . ?
C5 Re1 C7 150.83(19) . . ?
C5 Re1 C8 170.98(19) . . ?
C5 Re1 C9 134.6(2) . . ?
C5 Re1 C11 100.61(18) . . ?
C5 Re1 C12 118.23(18) . . ?
C6 Re1 C1 36.24(15) . . ?
C6 Re1 C2 65.84(16) . . ?
C6 Re1 C4 66.55(18) . . ?
C6 Re1 C8 151.86(18) . . ?
C6 Re1 C9 170.19(18) . . ?
C6 Re1 C11 107.47(18) . . ?
C7 Re1 C1 104.04(16) . . ?
C7 Re1 C2 110.99(16) . . ?
C7 Re1 C4 172.50(19) . . ?
C7 Re1 C6 119.43(17) . . ?
C7 Re1 C8 36.5(2) . . ?
C7 Re1 C9 66.0(2) . . ?
C7 Re1 C11 66.02(19) . . ?
C7 Re1 C12 36.60(18) . . ?
C8 Re1 C1 121.44(17) . . ?
C8 Re1 C2 104.84(17) . . ?
C8 Re1 C9 36.7(2) . . ?
C8 Re1 C11 78.04(19) . . ?
C9 Re1 C1 153.20(19) . . ?
C9 Re1 C2 121.18(19) . . ?
C9 Re1 C11 66.3(2) . . ?
C10 Re1 C1 169.6(2) . . ?
C10 Re1 C2 152.4(2) . . ?
C10 Re1 C3 119.5(2) . . ?
C10 Re1 C4 101.3(2) . . ?
C10 Re1 C5 107.49(19) . . ?
C10 Re1 C6 133.99(19) . . ?
C10 Re1 C7 77.8(2) . . ?
C10 Re1 C8 66.1(2) . . ?
C10 Re1 C9 36.9(2) . . ?
C10 Re1 C11 36.7(2) . . ?
C10 Re1 C12 66.0(2) . . ?
C11 Re1 C1 134.50(18) . . ?
C11 Re1 C2 170.80(18) . . ?
C12 Re1 C1 109.34(17) . . ?
C12 Re1 C2 136.28(17) . . ?
C12 Re1 C4 149.70(18) . . ?
C12 Re1 C6 101.58(17) . . ?
C12 Re1 C8 65.86(19) . . ?
C12 Re1 C9 78.0(2) . . ?
C12 Re1 C11 36.7(2) . . ?
C1 Ru1 N1 84.30(14) . . ?
C1 Ru1 O1 80.10(15) . . ?
C1 Ru1 O40 165.82(15) . . ?
C20 Ru1 C1 92.79(17) . . ?
C20 Ru1 N1 174.67(18) . . ?
C20 Ru1 O1 101.12(16) . . ?
C20 Ru1 O40 97.31(15) . . ?
C21 Ru1 C1 95.10(19) . . ?
C21 Ru1 C20 85.6(2) . . ?
C21 Ru1 N1 99.06(19) . . ?
C21 Ru1 O1 171.84(17) . . ?
C21 Ru1 O40 95.57(17) . . ?
N1 Ru1 O40 84.82(12) . . ?
O1 Ru1 N1 74.01(14) . . ?
O1 Ru1 O40 88.18(12) . . ?

_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_dhv-230-01_peak1_180219_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2007157'
loop_
_audit_author_name
_audit_author_address
'Bernhard Spingler'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 F3 N O5 Re Ru, C2 F3 O2'
_chemical_formula_sum            'C25 H18 F6 N O7 Re Ru'
_chemical_formula_weight         845.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H17 N O5 Re Ru F3'
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'
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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5216(2)
_cell_length_b                   12.3888(2)
_cell_length_c                   16.6363(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.256(2)
_cell_angle_gamma                90
_cell_volume                     2521.93(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28808
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      79.6250
_cell_measurement_theta_min      4.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 10 0.0114
-1 0 -10 0.0010
7 -4 0 0.0232
-3 -7 2 0.0459
-8 1 1 0.0528
4 7 -2 0.0309
-8 2 1 0.0527
-8 -2 2 0.0557
-3 7 5 0.0565
6 1 -8 0.0215
-7 -3 6 0.0523

_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.017
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
1.1441 0.2754 10.1144 -0.5654 0.8215 0.0742
-0.6513 0.1781 -10.3270 0.5669 -0.8237 0.0089
7.0793 -3.5724 0.2067 -0.9061 -0.2694 0.3262
-3.2349 -7.2842 2.4411 -0.3893 -0.1146 -0.9139
-7.9694 0.9701 0.6350 0.7451 0.2219 -0.6289
4.0578 6.8980 -2.4254 0.2866 0.0841 0.9544
-7.9986 1.9974 0.9978 0.8088 0.3032 -0.5467
-7.9972 -2.0031 1.9974 0.4549 0.1852 -0.8890
-3.0027 7.0018 4.9976 0.5595 0.8027 0.2990
5.9992 1.0002 -7.9956 -0.0676 -0.6941 0.6571
-6.9978 -3.0017 5.9961 0.0985 0.4464 -0.9046

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.919
_diffrn_reflns_theta_min         4.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  56.00   0.50   13.82    --   49.87 -99.00 -90.00  120
  2  ω     41.00  68.00   0.50   13.82    --  110.00 -61.00  30.00   54
  3  ω     41.00  70.00   0.50   13.82    --  110.00 -61.00  60.00   58
  4  ω     43.00  71.00   0.50   13.82    --  110.00 -61.00   0.00   56
  5  ω     55.00  92.00   0.50   13.82    --  110.00 -77.00 -60.00   74
  6  ω     39.00  71.00   0.50   13.82    --  110.00 -61.00-150.00   64
  7  ω     75.00 105.00   0.50   13.82    --  110.00 -77.00-180.00   60
  8  ω     96.00 122.00   0.50   13.82    --  110.00  45.00 -90.00   52
  9  ω     98.00 177.00   0.50   13.82    --  110.00  61.00 -90.00  158
 10  ω    148.00 178.00   0.50   13.82    --  110.00  77.00   0.00   60
 11  ω    153.00 178.00   0.50   13.82    --  110.00 111.00  30.00   50
 12  ω    134.00 172.00   0.50   13.82    --  110.00  15.00  30.00   76
 13  ω    104.00 130.00   0.50   13.82    --  110.00  77.00   0.00   52
 14  ω    101.00 130.00   0.50   13.82    --  110.00 111.00  30.00   58
 15  ω     94.00 171.00   0.50   13.82    --  110.00  15.00  60.00  154
 16  ω    104.00 176.00   0.50   13.82    --  110.00 111.00-120.00  144
 17  ω     36.00 101.00   0.50   13.82    --  110.00 -77.00 150.00  130
 18  ω     37.00 106.00   0.50   13.82    --  110.00 -94.00 150.00  138
 19  ω     42.00 109.00   0.50   13.82    --  110.00 -94.00  90.00  134
 20  ω    -17.00  20.00   0.50   13.82    --  -49.87  19.00-180.00   74
 21  ω    -35.00 -10.00   0.50   13.82    --  -88.50  30.00-180.00   50
 22  ω   -109.00 -83.00   0.50   13.82    --  -49.87 -99.00-150.00   52
 23  ω    -49.00 -24.00   0.50   13.82    --  -88.50  45.00  60.00   50
 24  ω   -123.00 -36.00   0.50   13.82    --  -49.87 -57.00  30.00  174
 25  ω   -124.00 -85.00   0.50   13.82    --  -49.87-128.00  83.00   78
 26  ω   -120.00 -94.00   0.50   13.82    --  -49.87 -99.00 -90.00   52
 27  ω    -39.00  -2.00   0.50   13.82    --  -49.87  38.00  90.00   74
 28  ω    -38.00  20.00   0.50   13.82    --  -49.87  38.00 120.00  116
 29  ω    -35.00  22.00   0.50   13.82    --  -49.87  38.00-120.00  114
 30  ω     -6.00  25.00   0.50   13.82    --  -49.87  19.00 -90.00   62
 31  ω    -23.00  30.00   0.50   13.82    --  -49.87  19.00   0.00  106
 32  ω     73.00 112.00   0.50   13.82    --   49.87  57.00  60.00   78
 33  ω    -64.00 -38.00   0.50   13.82    --  -88.50  58.00 -88.17   52
 34  ω    -51.00 -24.00   0.50   13.82    --  -88.50  60.00-155.46   54
 35  ω    -47.00 -11.00   0.50   13.82    --  -88.50  42.00  53.26   72
 36  ω     97.00 141.00   0.50   13.82    --  110.00  45.00 -30.00   88
 37  ω    145.00 171.00   0.50   13.82    --  110.00  30.00  90.00   52
 38  ω     97.00 123.00   0.50   13.82    --  110.00  45.00  60.00   52
 39  ω    148.00 173.00   0.50   13.82    --  110.00  45.00 150.00   50
 40  ω    123.00 169.00   0.50   13.82    --  110.00  50.00-163.36   92
 41  ω    102.00 133.00   0.50   13.82    --  110.00  30.00  90.00   62
 42  ω    150.00 178.00   0.50   13.82    --  110.00  51.00  25.30   56
 43  ω    110.00 177.00   0.50   13.82    --  110.00  30.00   0.00  134
 44  ω    149.00 176.00   0.50   13.82    --  110.00  45.00-180.00   54
 45  ω     98.00 123.00   0.50   13.82    --  110.00  45.00   0.00   50
 46  ω     95.00 120.00   0.50   13.82    --  110.00  51.00  25.30   50
 47  ω     96.00 123.00   0.50   13.82    --  110.00  45.00-180.00   54
 48  ω    101.00 138.00   0.50   13.82    --  110.00  30.00 -90.00   74
 49  ω    101.00 132.00   0.50   13.82    --  110.00  30.00  30.00   62
 50  ω     96.00 131.00   0.50   13.82    --  110.00  45.00  90.00   70
 51  ω    103.00 129.00   0.50   13.82    --  110.00  30.00  60.00   52
 52  ω     98.00 124.00   0.50   13.82    --  110.00  45.00 150.00   52
 53  ω     98.00 123.00   0.50   13.82    --  110.00  45.00-120.00   50
 54  ω    119.00 145.00   0.50   13.82    --  110.00  30.00-120.00   52
 55  ω    149.00 175.00   0.50   13.82    --  110.00  30.00-120.00   52
 56  ω     97.00 123.00   0.50   13.82    --  110.00  45.00  30.00   52
 57  ω    150.00 175.00   0.50   13.82    --  110.00  45.00-150.00   50
 58  ω     96.00 178.00   0.50   13.82    --  110.00  45.00 -60.00  164
 59  ω    148.00 174.00   0.50   13.82    --  110.00  45.00  30.00   52
 60  ω    117.00 154.00   0.50   13.82    --  110.00  30.00-180.00   74
 61  ω    152.00 178.00   0.50   13.82    --  110.00  45.00 -30.00   52
 62  ω     99.00 124.00   0.50   13.82    --  110.00  30.00 120.00   50
 63  ω    150.00 175.00   0.50   13.82    --  110.00  42.00  57.14   50
 64  ω     96.00 122.00   0.50   13.82    --  110.00  42.00  57.14   52
 65  ω     95.00 121.00   0.50   13.82    --  110.00  60.00  45.34   52
 66  ω    142.00 168.00   0.50   13.82    --  110.00  60.00  45.34   52
 67  ω    150.00 176.00   0.50   13.82    --  110.00  53.00 164.53   52
 68  ω    152.00 178.00   0.50   13.82    --  110.00  60.00 -31.55   52
 69  ω    153.00 178.00   0.50   13.82    --  110.00  54.00  -1.23   50
 70  ω    152.00 178.00   0.50   13.82    --  110.00  52.00 -18.55   52
 71  ω     95.00 121.00   0.50   13.82    --  110.00  56.00-121.20   52
 72  ω     95.00 129.00   0.50   13.82    --  110.00  53.00  68.38   68
 73  ω     95.00 121.00   0.50   13.82    --  110.00  54.00-179.06   52
 74  ω    146.00 172.00   0.50   13.82    --  110.00  54.00-179.06   52
 75  ω    153.00 178.00   0.50   13.82    --  110.00  58.00 -47.58   50
 76  ω    100.00 126.00   0.50   13.82    --  110.00  47.00  20.59   52
 77  ω    102.00 129.00   0.50   13.82    --  110.00  41.00-130.92   54
 78  ω     33.00 123.00   0.50   13.82    --   49.87  57.00 -60.00  180
 79  ω     33.00  97.00   0.50   13.82    --   49.87  57.00 120.00  128
;
_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      -0.0880201000
_diffrn_orient_matrix_UB_12      0.0764387000
_diffrn_orient_matrix_UB_13      -0.0480268000
_diffrn_orient_matrix_UB_21      -0.0152719000
_diffrn_orient_matrix_UB_22      0.0498629000
_diffrn_orient_matrix_UB_23      0.0815879000
_diffrn_orient_matrix_UB_31      0.0887882000
_diffrn_orient_matrix_UB_32      0.0843609000
_diffrn_orient_matrix_UB_33      -0.0050084000
_diffrn_oxdiff_digest_frames     
;
013a71f4f19c56dbd87c10da2b043dc11c05802ea14
;
_diffrn_oxdiff_digest_hkl        
;
014732d41c1f6568d8d5374e105732b64b5d61
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4847
_reflns_number_total             5442
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.086
_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)+(0.0561P)²+9.8898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C13-H1
 1.928907 with sigma of 0.02
 Ru1-H1
 2.905182 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C19(H19), C17(H17), C3(H3), C6(H6), C4(H4), C5(H5),
 C8(H8), C9(H9), C10(H10), C12(H12), C7(H7), C11(H11)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49372(2) 0.53981(2) 0.79972(2) 0.03486(10) Uani 1 1 d . . . . .
Ru1 Ru 0.50958(3) 0.28146(3) 0.65257(2) 0.02600(11) Uani 1 1 d D . . . .
O1 O 0.5940(3) 0.2022(3) 0.7620(2) 0.0307(8) Uani 1 1 d D . . . .
H1 H 0.587(4) 0.150(2) 0.7946(14) 0.046 Uiso 1 1 d DR . . . .
O40 O 0.5925(3) 0.1731(3) 0.5815(3) 0.0372(9) Uani 1 1 d . . . . .
O2 O 0.2879(4) 0.1743(4) 0.6128(3) 0.0489(11) Uani 1 1 d . . . . .
N1 N 0.6636(3) 0.3581(3) 0.6838(3) 0.0261(8) Uani 1 1 d . . . . .
O3 O 0.4059(4) 0.4328(4) 0.5193(3) 0.0504(12) Uani 1 1 d . . . . .
F42 F 0.6948(5) 0.0222(5) 0.5142(3) 0.0837(17) Uani 1 1 d . . . . .
O42 O 0.4848(4) 0.1029(5) 0.8474(4) 0.0676(16) Uani 1 1 d . . . . .
F40 F 0.5759(5) 0.0370(5) 0.4027(4) 0.107(3) Uani 1 1 d . . . . .
C15 C 0.7100(4) 0.3507(4) 0.7644(3) 0.0291(10) Uani 1 1 d . . . . .
C13 C 0.6385(5) 0.2943(5) 0.8147(3) 0.0310(11) Uani 1 1 d D . . . .
C16 C 0.8143(5) 0.3906(5) 0.7951(4) 0.0365(12) Uani 1 1 d . . . . .
H16 H 0.846151 0.385356 0.850828 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8225(5) 0.4442(5) 0.6582(4) 0.0367(13) Uani 1 1 d . . . . .
H18 H 0.859690 0.475733 0.621371 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3723(5) 0.2099(4) 0.6304(4) 0.0340(12) Uani 1 1 d . . . . .
C21 C 0.4470(5) 0.3727(5) 0.5676(4) 0.0337(11) Uani 1 1 d . . . . .
C1 C 0.4597(4) 0.3701(4) 0.7414(3) 0.0311(11) Uani 1 1 d . . . . .
C2 C 0.5372(5) 0.3632(5) 0.8183(3) 0.0305(11) Uani 1 1 d . . . . .
F41 F 0.6968(6) 0.1541(6) 0.4380(5) 0.116(3) Uani 1 1 d . . . . .
C19 C 0.7183(5) 0.4018(5) 0.6314(4) 0.0332(11) Uani 1 1 d . . . . .
H19 H 0.686008 0.404050 0.575714 0.040 Uiso 1 1 calc R . . . .
F43 F 0.3598(7) -0.0172(6) 0.9420(5) 0.109(2) Uani 1 1 d . . . . .
C17 C 0.8693(5) 0.4380(5) 0.7411(4) 0.0365(12) Uani 1 1 d . . . . .
H17 H 0.938826 0.466263 0.760596 0.044 Uiso 1 1 calc R . . . .
C3 C 0.5133(5) 0.4043(5) 0.8921(4) 0.0404(13) Uani 1 1 d . . . . .
H3 H 0.563529 0.397657 0.941790 0.048 Uiso 1 1 calc R . . . .
C14 C 0.7005(5) 0.2540(5) 0.8971(4) 0.0392(13) Uani 1 1 d . . . . .
H14A H 0.651226 0.217040 0.924678 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.732698 0.314138 0.929916 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.756983 0.205349 0.889103 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.3622(5) 0.4264(5) 0.7410(4) 0.0341(12) Uani 1 1 d . . . . .
H6 H 0.312696 0.437170 0.691383 0.041 Uiso 1 1 calc R . . . .
F44 F 0.2567(5) 0.1133(7) 0.9301(5) 0.121(3) Uani 1 1 d . . . . .
C4 C 0.4113(6) 0.4555(6) 0.8886(5) 0.0476(16) Uani 1 1 d . . . . .
H4 H 0.393851 0.481584 0.936603 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3376(5) 0.4672(5) 0.8147(5) 0.0419(14) Uani 1 1 d . . . . .
H5 H 0.271371 0.501921 0.813230 0.050 Uiso 1 1 calc R . . . .
C40 C 0.5559(5) 0.1585(6) 0.5111(4) 0.0439(14) Uani 1 1 d . . . . .
F45 F 0.4218(6) 0.1329(7) 0.9929(3) 0.119(3) Uani 1 1 d . . . . .
O41 O 0.4713(5) 0.1903(8) 0.4661(4) 0.103(3) Uani 1 1 d . . . . .
C41 C 0.6290(6) 0.0905(6) 0.4660(4) 0.0471(15) Uani 1 1 d . . . . .
O43 O 0.3190(5) 0.1677(7) 0.7979(5) 0.096(2) Uani 1 1 d . . . . .
C8 C 0.6494(6) 0.6300(6) 0.8060(9) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.720712 0.604829 0.821939 0.092 Uiso 1 1 calc R . . . .
C43 C 0.3582(7) 0.0889(8) 0.9289(5) 0.064(2) Uani 1 1 d . . . . .
C42 C 0.3902(6) 0.1200(7) 0.8495(5) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.6000(8) 0.6727(6) 0.8617(6) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.638465 0.677681 0.915953 0.084 Uiso 1 1 calc R . . . .
C10 C 0.4946(8) 0.7098(6) 0.8423(6) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.462314 0.738212 0.883105 0.082 Uiso 1 1 calc R . . . .
C12 C 0.4846(12) 0.6620(8) 0.7014(6) 0.090(4) Uani 1 1 d . . . . .
H12 H 0.446347 0.658717 0.647035 0.108 Uiso 1 1 calc R . . . .
C7 C 0.5953(11) 0.6225(6) 0.7243(9) 0.088(4) Uani 1 1 d . . . . .
H7 H 0.629656 0.592773 0.685138 0.105 Uiso 1 1 calc R . . . .
C11 C 0.4364(7) 0.7048(6) 0.7621(8) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.364905 0.730186 0.748761 0.092 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 2.317(5) . ?
Re1 C2 2.260(6) . ?
Re1 C3 2.255(7) . ?
Re1 C6 2.227(5) . ?
Re1 C4 2.234(7) . ?
Re1 C5 2.214(6) . ?
Re1 C8 2.229(7) . ?
Re1 C9 2.228(7) . ?
Re1 C10 2.221(7) . ?
Re1 C12 2.214(9) . ?
Re1 C7 2.218(8) . ?
Re1 C11 2.212(8) . ?
Ru1 O1 2.139(4) . ?
Ru1 O40 2.191(4) . ?
Ru1 N1 2.113(4) . ?
Ru1 C20 1.899(6) . ?
Ru1 C21 1.848(6) . ?
Ru1 C1 2.042(6) . ?
O1 H1 0.861(10) . ?
O1 C13 1.474(7) . ?
O40 C40 1.178(8) . ?
O2 C20 1.126(7) . ?
N1 C15 1.348(7) . ?
N1 C19 1.332(7) . ?
O3 C21 1.137(7) . ?
F42 C41 1.325(9) . ?
O42 C42 1.210(9) . ?
F40 C41 1.302(9) . ?
C15 C13 1.518(7) . ?
C15 C16 1.389(8) . ?
C13 C2 1.542(8) . ?
C13 C14 1.510(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(8) . ?
C18 C17 1.382(9) . ?
C1 C2 1.435(8) . ?
C1 C6 1.405(8) . ?
C2 C3 1.418(7) . ?
F41 C41 1.314(9) . ?
C19 H19 0.9300 . ?
F43 C43 1.332(12) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.416(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.420(9) . ?
F44 C43 1.310(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(11) . ?
C5 H5 0.9300 . ?
C40 O41 1.224(9) . ?
C40 C41 1.551(9) . ?
F45 C43 1.306(11) . ?
O43 C42 1.247(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.328(14) . ?
C8 C7 1.387(17) . ?
C43 C42 1.510(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(15) . ?
C12 H12 0.9300 . ?
C12 C7 1.442(17) . ?
C12 C11 1.388(16) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C1 36.5(2) . . ?
C3 Re1 C1 66.0(2) . . ?
C3 Re1 C2 36.62(19) . . ?
C6 Re1 C1 36.0(2) . . ?
C6 Re1 C2 65.4(2) . . ?
C6 Re1 C3 78.0(2) . . ?
C6 Re1 C4 66.0(2) . . ?
C6 Re1 C8 153.5(4) . . ?
C6 Re1 C9 169.4(3) . . ?
C4 Re1 C1 77.5(2) . . ?
C4 Re1 C2 65.7(2) . . ?
C4 Re1 C3 36.8(2) . . ?
C5 Re1 C1 65.8(2) . . ?
C5 Re1 C2 77.5(2) . . ?
C5 Re1 C3 65.9(3) . . ?
C5 Re1 C6 37.3(2) . . ?
C5 Re1 C4 36.1(3) . . ?
C5 Re1 C8 169.2(4) . . ?
C5 Re1 C9 134.7(3) . . ?
C5 Re1 C10 107.1(3) . . ?
C5 Re1 C7 151.4(5) . . ?
C8 Re1 C1 123.7(3) . . ?
C8 Re1 C2 107.2(3) . . ?
C8 Re1 C3 111.9(3) . . ?
C8 Re1 C4 136.5(4) . . ?
C9 Re1 C1 154.6(3) . . ?
C9 Re1 C2 123.3(3) . . ?
C9 Re1 C3 105.5(3) . . ?
C9 Re1 C4 110.7(3) . . ?
C9 Re1 C8 34.7(4) . . ?
C10 Re1 C1 169.1(3) . . ?
C10 Re1 C2 152.8(3) . . ?
C10 Re1 C3 119.8(3) . . ?
C10 Re1 C6 133.7(3) . . ?
C10 Re1 C4 101.8(3) . . ?
C10 Re1 C8 64.2(4) . . ?
C10 Re1 C9 35.9(3) . . ?
C12 Re1 C1 109.6(3) . . ?
C12 Re1 C2 137.4(4) . . ?
C12 Re1 C3 173.8(4) . . ?
C12 Re1 C6 100.9(3) . . ?
C12 Re1 C4 148.2(5) . . ?
C12 Re1 C5 116.9(4) . . ?
C12 Re1 C8 66.4(4) . . ?
C12 Re1 C9 76.6(3) . . ?
C12 Re1 C10 65.4(4) . . ?
C12 Re1 C7 38.0(5) . . ?
C7 Re1 C1 105.0(3) . . ?
C7 Re1 C2 112.0(3) . . ?
C7 Re1 C3 137.5(4) . . ?
C7 Re1 C6 120.2(4) . . ?
C7 Re1 C4 172.5(5) . . ?
C7 Re1 C8 36.4(4) . . ?
C7 Re1 C9 64.1(4) . . ?
C7 Re1 C10 77.2(3) . . ?
C11 Re1 C1 134.5(4) . . ?
C11 Re1 C2 170.9(3) . . ?
C11 Re1 C3 149.6(4) . . ?
C11 Re1 C6 107.1(3) . . ?
C11 Re1 C4 116.8(4) . . ?
C11 Re1 C5 99.6(3) . . ?
C11 Re1 C8 77.2(3) . . ?
C11 Re1 C9 64.8(3) . . ?
C11 Re1 C10 36.2(4) . . ?
C11 Re1 C12 36.6(4) . . ?
C11 Re1 C7 66.7(4) . . ?
O1 Ru1 O40 88.45(15) . . ?
N1 Ru1 O1 74.76(16) . . ?
N1 Ru1 O40 84.00(16) . . ?
C20 Ru1 O1 102.4(2) . . ?
C20 Ru1 O40 97.0(2) . . ?
C20 Ru1 N1 177.0(2) . . ?
C20 Ru1 C1 89.3(2) . . ?
C21 Ru1 O1 169.6(2) . . ?
C21 Ru1 O40 97.7(2) . . ?
C21 Ru1 N1 97.4(2) . . ?
C21 Ru1 C20 85.2(2) . . ?
C21 Ru1 C1 94.5(2) . . ?
C1 Ru1 O1 78.63(19) . . ?
C1 Ru1 O40 166.6(2) . . ?
C1 Ru1 N1 89.07(19) . . ?
Ru1 O1 H1 141(2) . . ?
C13 O1 Ru1 102.0(3) . . ?
C13 O1 H1 106.4(18) . . ?
C40 O40 Ru1 120.1(4) . . ?
C15 N1 Ru1 113.1(3) . . ?
C19 N1 Ru1 126.3(4) . . ?
C19 N1 C15 120.4(5) . . ?
N1 C15 C13 113.6(4) . . ?
N1 C15 C16 121.0(5) . . ?
C16 C15 C13 125.4(5) . . ?
O1 C13 C15 102.8(4) . . ?
O1 C13 C2 103.9(4) . . ?
O1 C13 C14 110.0(5) . . ?
C15 C13 C2 110.7(4) . . ?
C14 C13 C15 113.8(5) . . ?
C14 C13 C2 114.6(5) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 H16 120.8 . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.0(6) . . ?
O2 C20 Ru1 174.3(6) . . ?
O3 C21 Ru1 175.3(6) . . ?
Ru1 C1 Re1 137.2(3) . . ?
C2 C1 Re1 69.6(3) . . ?
C2 C1 Ru1 111.1(4) . . ?
C6 C1 Re1 68.5(3) . . ?
C6 C1 Ru1 131.5(4) . . ?
C6 C1 C2 117.2(5) . . ?
C13 C2 Re1 135.0(4) . . ?
C1 C2 Re1 73.9(3) . . ?
C1 C2 C13 113.9(5) . . ?
C3 C2 Re1 71.5(4) . . ?
C3 C2 C13 124.0(5) . . ?
C3 C2 C1 121.6(5) . . ?
N1 C19 C18 121.6(5) . . ?
N1 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
Re1 C3 H3 128.8 . . ?
C2 C3 Re1 71.9(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 Re1 70.8(4) . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Re1 C6 H6 126.2 . . ?
C1 C6 Re1 75.5(3) . . ?
C1 C6 H6 119.3 . . ?
C1 C6 C5 121.3(6) . . ?
C5 C6 Re1 70.9(3) . . ?
C5 C6 H6 119.3 . . ?
Re1 C4 H4 129.2 . . ?
C3 C4 Re1 72.4(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 Re1 71.2(4) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
Re1 C5 H5 127.8 . . ?
C6 C5 Re1 71.9(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 Re1 72.7(4) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
O40 C40 O41 131.5(6) . . ?
O40 C40 C41 114.8(6) . . ?
O41 C40 C41 113.7(6) . . ?
F42 C41 C40 114.2(6) . . ?
F40 C41 F42 108.1(6) . . ?
F40 C41 F41 105.9(7) . . ?
F40 C41 C40 114.6(6) . . ?
F41 C41 F42 103.5(7) . . ?
F41 C41 C40 109.7(6) . . ?
Re1 C8 H8 128.5 . . ?
C9 C8 Re1 72.6(5) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.5(8) . . ?
C7 C8 Re1 71.4(5) . . ?
C7 C8 H8 119.7 . . ?
F43 C43 C42 113.4(8) . . ?
F44 C43 F43 101.9(8) . . ?
F44 C43 C42 113.1(8) . . ?
F45 C43 F43 107.1(8) . . ?
F45 C43 F44 108.5(8) . . ?
F45 C43 C42 112.2(8) . . ?
O42 C42 O43 128.6(8) . . ?
O42 C42 C43 115.0(7) . . ?
O43 C42 C43 116.1(8) . . ?
Re1 C9 H9 129.3 . . ?
C8 C9 Re1 72.7(4) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.5(9) . . ?
C10 C9 Re1 71.8(4) . . ?
C10 C9 H9 118.8 . . ?
Re1 C10 H10 128.2 . . ?
C9 C10 Re1 72.4(4) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(9) . . ?
C11 C10 Re1 71.6(5) . . ?
C11 C10 H10 120.1 . . ?
Re1 C12 H12 128.6 . . ?
C7 C12 Re1 71.2(5) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 Re1 71.7(5) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C7 118.6(9) . . ?
Re1 C7 H7 128.3 . . ?
C8 C7 Re1 72.3(5) . . ?
C8 C7 C12 118.6(9) . . ?
C8 C7 H7 120.7 . . ?
C12 C7 Re1 70.8(5) . . ?
C12 C7 H7 120.7 . . ?
Re1 C11 H11 128.2 . . ?
C10 C11 Re1 72.2(5) . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 Re1 71.8(5) . . ?
C12 C11 H11 120.0 . . ?

_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 2.114
_oxdiff_exptl_absorpt_empirical_full_min 0.511
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8038 47665 2138 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1962 46565 2138 nmt -0.7155 0.2112 -0.6298 0.1264 0.9779 0.1475 1.1369
-0.0135 -0.3665

_twin_special_details            
;
Component 2 rotated by -123.5339° 
 around [0.10 0.99 0.07] (reciprocal) or [0.11 0.99 0.06] (direct)
;
