# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_jm181113_jmrevbrbhz2
_database_code_depnum_ccdc_archive 'CCDC 1955630'
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Br4 N4 O4 P2 Re2, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H50 Br4 Cl4 N4 O4 P2 Re2'
_chemical_formula_weight         1690.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H22 Br2 Cl2 N2 O2 P Re'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.55266(16)
_cell_length_b                   14.23673(6)
_cell_length_c                   16.34599(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.9820(7)
_cell_angle_gamma                90
_cell_volume                     5744.31(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43877
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      78.5610
_cell_measurement_theta_min      3.5720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.992
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -4 10 0.0507
7 3 -10 0.0657
-11 1 -6 0.0449
16 2 0 0.0303
8 -1 7 0.0240
-14 5 1 0.0434
0 6 8 0.0366
0 -6 -8 0.0346
11 -7 -4 0.0330
-14 -4 -2 0.0400
-5 9 0 0.0583
7 7 5 0.0343
-16 3 3 0.0365
-5 4 10 0.0403

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.071
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9965 -4.0048 9.9904 -0.4280 0.9494 0.2260
6.9982 3.0050 -9.9911 0.3189 -0.9204 -0.2793
-10.9873 1.0009 -5.9965 0.0906 -0.1118 -1.0055
15.9845 2.0018 0.0027 0.2313 -0.4637 0.8798
7.9892 -1.0019 6.9956 -0.0922 0.2705 0.9058
-13.9926 4.9955 1.0016 0.5287 0.4768 -0.7167
-0.0101 5.9938 7.9990 0.6584 0.5733 0.5166
0.0101 -5.9938 -7.9990 -0.6584 -0.5733 -0.5166
10.9988 -6.9937 -4.0013 -0.7514 -0.6049 0.3568
-13.9833 -3.9997 -2.0026 -0.4481 0.2625 -0.8975
-5.0029 8.9959 0.0056 0.9685 0.1440 -0.2934
6.9850 6.9960 5.0021 0.7695 0.1552 0.7033
-15.9905 2.9949 2.9988 0.3130 0.6784 -0.6913
-5.0055 3.9927 9.9960 0.4398 0.8617 0.3764

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58265
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.849
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.929
_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 -15.00   0.50    1.50    --  -50.46  57.00 -30.00   90
  2  ω    -66.00  -1.00   0.50    1.50    --  -50.46  57.00-180.00  130
  3  ω    -84.00 -37.00   0.50    1.50    --  -50.46 -57.00 -60.00   94
  4  ω    -63.00 -35.00   0.50    1.50    --  -50.46 -57.00   0.00   56
  5  ω    -74.00 -35.00   0.50    1.50    --  -50.46 -57.00 -30.00   78
  6  ω   -105.00 -36.00   0.50    1.50    --  -50.46 -57.00-150.00  138
  7  ω     35.00  61.00   0.50    1.50    --   50.46  58.00 -53.66   52
  8  ω    118.00 175.00   0.50    6.00    --  107.75  15.00  30.00  114
  9  ω    149.00 178.00   0.50    6.00    --  107.75  45.00  90.00   58
 10  ω     95.00 139.00   0.50    6.00    --  107.75  45.00  90.00   88
 11  ω    103.00 129.00   0.50    6.00    --  107.75  15.00  90.00   52
 12  ω     87.00 119.00   0.50    6.00    --  107.75 -15.00   0.00   64
 13  ω     72.00  99.00   0.50    6.00    --  107.75 -60.00 -69.45   54
 14  ω     74.00 100.00   0.50    6.00    --  107.75 -59.00-100.62   52
 15  ω     75.00 100.00   0.50    6.00    --  107.75 -59.00-141.14   50
 16  ω     70.00  99.00   0.50    6.00    --  107.75 -59.00-156.95   58
 17  ω    108.00 138.00   0.50    6.00    --  107.75  15.00 -90.00   60
 18  ω    117.00 177.00   0.50    6.00    --  107.75  57.00-179.15  120
 19  ω     57.00 102.00   0.50    6.00    --  107.75 -59.00 -10.37   90
 20  ω     40.00  74.00   0.50    6.00    --  107.75 -56.00  54.37   68
 21  ω     40.00  65.00   0.50    6.00    --  107.75 -15.00   0.00   50
 22  ω     37.00 113.00   0.50    6.00    --  107.75 -60.00 -44.80  152
 23  ω     38.00  67.00   0.50    6.00    --  107.75 -59.00-156.95   58
 24  ω     42.00  95.00   0.50    6.00    --  107.75 -60.00-124.28  106
 25  ω     30.00  65.00   0.50    6.00    --  107.75 -30.00-120.00   70
 26  ω     33.00  58.00   0.50    6.00    --  107.75 -51.00-145.07   50
 27  ω     38.00 101.00   0.50    6.00    --  107.75 -60.00  31.28  126
 28  ω     51.00  94.00   0.50    6.00    --  107.75 -11.00 116.84   86
 29  ω     58.00  96.00   0.50    6.00    --  107.75 -11.00 172.32   76
 30  ω     39.00  65.00   0.50    6.00    --  107.75 -56.00  90.34   52
 31  ω     36.00  84.00   0.50    6.00    --  107.75 -51.00 115.13   96
 32  ω     33.00  76.00   0.50    6.00    --  107.75 -45.00 150.00   86
 33  ω     30.00  63.00   0.50    6.00    --  107.75 -30.00 120.00   66
 34  ω   -121.00 -63.00   0.50    1.50    --  -50.46 -38.00 120.00  116
 35  ω    -64.00 -28.00   0.50    1.50    --  -50.46  57.00  60.00   72
 36  ω     38.00  87.00   0.50    1.50    --   50.46  57.00 120.00   98
 37  ω     90.00 117.00   0.50    1.50    --   50.46  59.00-153.09   54
 38  ω    -15.00  15.00   0.50    1.50    --   50.46 -38.00  90.00   60
 39  ω     41.00  66.00   0.50    1.50    --   50.46 -57.00-120.00   50
 40  ω     37.00  72.00   0.50    1.50    --   50.46  57.00   0.00   70
 41  ω     37.00  69.00   0.50    1.50    --   50.46  59.00 -27.70   64
 42  ω     36.00  80.00   0.50    1.50    --   50.46  59.00-153.09   88
 43  ω     77.00 103.00   0.50    1.50    --   50.46  57.00   0.00   52
 44  ω     16.00  42.00   0.50    1.50    --   50.46 -38.00  90.00   52
 45  ω     79.00 106.00   0.50    6.00    --  107.75 -60.00  41.12   54
 46  ω    133.00 178.00   0.50    6.00    --  107.75  45.00 120.00   90
 47  ω     44.00  71.00   0.50    6.00    --  107.75 -45.00 -90.00   54
 48  ω     45.00  74.00   0.50    6.00    --  107.75 -45.00 -60.00   58
 49  ω    109.00 135.00   0.50    6.00    --  107.75  60.00   6.94   52
 50  ω     48.00  74.00   0.50    6.00    --  107.75 -60.00  41.12   52
 51  ω     62.00 111.00   0.50    6.00    --  107.75 -60.00 154.49   98
 52  ω     47.00  73.00   0.50    6.00    --  107.75 -15.00 -30.00   52
 53  ω     59.00 107.00   0.50    6.00    --  107.75 -60.00-170.24   96
 54  ω    132.00 165.00   0.50    6.00    --  107.75  32.00 -82.79   66
 55  ω     61.00  88.00   0.50    6.00    --  107.75 -60.00 131.99   54
 56  ω     95.00 120.00   0.50    6.00    --  107.75 -15.00 -30.00   50
 57  ω     98.00 147.00   0.50    6.00    --  107.75  30.00 120.00   98
 58  ω    143.00 170.00   0.50    6.00    --  107.75  60.00   6.94   54
 59  ω     35.00  86.00   0.50    6.00    --  107.75 -55.00 140.27  102
 60  ω     70.00 119.00   0.50    6.00    --  107.75 -60.00 112.60   98
 61  ω     38.00  82.00   0.50    6.00    --  107.75 -54.00  81.15   88
 62  ω     40.00  66.00   0.50    6.00    --  107.75 -15.00  90.00   52
 63  ω     89.00 115.00   0.50    6.00    --  107.75 -15.00  90.00   52
 64  ω     54.00  86.00   0.50    6.00    --  107.75 -17.00 -48.19   64
 65  ω     37.00  75.00   0.50    6.00    --  107.75 -45.00 -30.00   76
 66  ω     42.00  67.00   0.50    6.00    --  107.75 -45.00  30.00   50
 67  ω     32.00  57.00   0.50    6.00    --  107.75 -44.00 -18.40   50
 68  ω     31.00  56.00   0.50    6.00    --  107.75 -40.00 -89.21   50
 69  ω     94.00 124.00   0.50    6.00    --  107.75  30.00 -30.00   60
 70  ω    112.00 138.00   0.50    6.00    --  107.75  30.00 -90.00   52
 71  ω     54.00  81.00   0.50    6.00    --  107.75 -56.00 108.65   54
 72  ω     96.00 134.00   0.50    6.00    --  107.75  36.00 169.00   76
 73  ω    115.00 141.00   0.50    6.00    --  107.75  15.00 -30.00   52
 74  ω     29.00  54.00   0.50    6.00    --  107.75 -30.00 -90.00   50
 75  ω     36.00  77.00   0.50    6.00    --  107.75 -45.00-120.00   82
 76  ω     63.00 112.00   0.50    6.00    --  107.75  -9.00-110.26   98
 77  ω     52.00  94.00   0.50    6.00    --  107.75 -60.00  24.85   84
 78  ω     66.00 105.00   0.50    6.00    --  107.75 -60.00  71.43   78
 79  ω     54.00  81.00   0.50    6.00    --  107.75 -60.00 124.65   54
 80  ω    106.00 132.00   0.50    6.00    --  107.75  52.00 -16.69   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0009218000
_diffrn_orient_matrix_UB_12      0.1081696000
_diffrn_orient_matrix_UB_13      0.0012571000
_diffrn_orient_matrix_UB_21      -0.0289980000
_diffrn_orient_matrix_UB_22      -0.0001683000
_diffrn_orient_matrix_UB_23      0.0717554000
_diffrn_orient_matrix_UB_31      0.0552697000
_diffrn_orient_matrix_UB_32      -0.0019155000
_diffrn_orient_matrix_UB_33      0.0660930000
_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                5596
_reflns_number_total             5778
_reflns_odcompleteness_completeness 91.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     79.66
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+45.9783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl43-C41B \\sim Cl44-C41B \\sim Cl41-C41 \\sim Cl42-C41
 with sigma of 0.02
 Cl43-Cl44 \\sim Cl42-Cl41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl41 \\sim Cl44: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Cl42 \\sim Cl43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Rigid body (RIGU) restrains
 Cl42, C41, Cl41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl43)=Sof(Cl44)=Sof(C41B)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(Cl41)=Sof(Cl42)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C41B(H41C,H41D)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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 0.66210(2) 0.22140(2) 0.72360(2) 0.03193(8) Uani 1 1 d . . . . .
Br1 Br 0.70796(3) 0.19120(4) 0.87805(4) 0.05056(15) Uani 1 1 d . . . . .
Br2 Br 0.62639(2) 0.37067(3) 0.76674(4) 0.04484(14) Uani 1 1 d . . . . .
Cl41 Cl 0.6457(3) 0.7066(4) 0.6679(4) 0.1281(15) Uani 0.715(5) 1 d D U . A 1
Cl42 Cl 0.5809(2) 0.6268(4) 0.7735(4) 0.1419(16) Uani 0.715(5) 1 d D U . A 1
Cl43 Cl 0.5397(6) 0.6031(10) 0.7139(10) 0.1443(19) Uiso 0.285(5) 1 d D U . A 2
Cl44 Cl 0.6242(6) 0.7116(10) 0.6899(10) 0.1282(17) Uiso 0.285(5) 1 d D U . A 2
P1 P 0.60852(5) 0.24836(8) 0.57646(8) 0.0326(2) Uani 1 1 d . . . . .
O1 O 0.59553(12) 0.1540(2) 0.7397(2) 0.0312(6) Uani 1 1 d . . . . .
O2 O 0.71553(15) 0.2567(2) 0.6898(2) 0.0411(8) Uani 1 1 d . . . . .
N1 N 0.67369(16) 0.0740(2) 0.6996(3) 0.0338(8) Uani 1 1 d . . . . .
N2 N 0.63000(15) 0.0163(2) 0.7043(3) 0.0327(8) Uani 1 1 d . . . . .
C1 C 0.59252(18) 0.0629(3) 0.7265(3) 0.0294(9) Uani 1 1 d . . . . .
C2 C 0.7129(2) 0.0296(4) 0.6799(4) 0.0458(12) Uani 1 1 d . . . . .
C3 C 0.7105(2) -0.0739(4) 0.6620(4) 0.0524(15) Uani 1 1 d . . . . .
H3A H 0.6736 -0.0912 0.6309 0.079 Uiso 1 1 calc GR . . . .
H3B H 0.7207 -0.1086 0.7155 0.079 Uiso 1 1 calc GR . . . .
H3C H 0.7356 -0.0894 0.6278 0.079 Uiso 1 1 calc GR . . . .
C4 C 0.7631(3) 0.0776(5) 0.6720(7) 0.086(3) Uani 1 1 d . . . . .
H4A H 0.7557 0.1114 0.6180 0.129 Uiso 1 1 calc GR . . . .
H4B H 0.7915 0.0308 0.6741 0.129 Uiso 1 1 calc GR . . . .
H4C H 0.7751 0.1222 0.7188 0.129 Uiso 1 1 calc GR . . . .
C5 C 0.54494(18) 0.0120(3) 0.7391(3) 0.0302(9) Uani 1 1 d . . . . .
C6 C 0.5000 0.0613(4) 0.7500 0.0291(12) Uani 1 2 d S T P . .
H6 H 0.5000 0.1281 0.7500 0.035 Uiso 1 2 calc RS T P . .
C7 C 0.5000 -0.1342(5) 0.7500 0.0479(19) Uani 1 2 d S T P . .
H7 H 0.5000 -0.2009 0.7500 0.057 Uiso 1 2 calc RS T P . .
C8 C 0.5451(2) -0.0858(3) 0.7415(3) 0.0388(11) Uani 1 1 d . . . . .
H8 H 0.5764 -0.1194 0.7371 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6355(2) 0.1808(3) 0.5019(3) 0.0363(10) Uani 1 1 d . . . . .
C12 C 0.6634(3) 0.2241(4) 0.4499(4) 0.0486(14) Uani 1 1 d . . . . .
H12 H 0.6664 0.2906 0.4496 0.058 Uiso 1 1 calc R . . . .
C13 C 0.6870(3) 0.1707(5) 0.3985(4) 0.0574(16) Uani 1 1 d . . . . .
H13 H 0.7057 0.2010 0.3626 0.069 Uiso 1 1 calc R . . . .
C14 C 0.6838(2) 0.0749(4) 0.3984(4) 0.0478(13) Uani 1 1 d . . . . .
H14 H 0.7013 0.0387 0.3644 0.057 Uiso 1 1 calc R . . . .
C15 C 0.6549(3) 0.0311(4) 0.4483(4) 0.0496(13) Uani 1 1 d . . . . .
H15 H 0.6512 -0.0353 0.4468 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6312(2) 0.0834(4) 0.5004(3) 0.0448(12) Uani 1 1 d . . . . .
H16 H 0.6120 0.0527 0.5353 0.054 Uiso 1 1 calc R . . . .
C21 C 0.6119(2) 0.3702(3) 0.5426(3) 0.0422(11) Uani 1 1 d . . . . .
C22 C 0.6608(3) 0.4196(4) 0.5684(4) 0.0542(15) Uani 1 1 d . . . . .
H22 H 0.6911 0.3919 0.6072 0.065 Uiso 1 1 calc R . . . .
C23 C 0.6648(3) 0.5095(4) 0.5369(5) 0.0654(18) Uani 1 1 d . . . . .
H23 H 0.6981 0.5427 0.5536 0.078 Uiso 1 1 calc R . . . .
C24 C 0.6211(4) 0.5501(5) 0.4821(5) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.6241 0.6114 0.4608 0.087 Uiso 1 1 calc R . . . .
C25 C 0.5729(4) 0.5028(5) 0.4577(6) 0.085(2) Uani 1 1 d . . . . .
H25 H 0.5427 0.5316 0.4197 0.101 Uiso 1 1 calc R . . . .
C26 C 0.5679(3) 0.4125(5) 0.4885(5) 0.0639(17) Uani 1 1 d . . . . .
H26 H 0.5343 0.3804 0.4720 0.077 Uiso 1 1 calc R . . . .
C31 C 0.5372(2) 0.2204(3) 0.5554(3) 0.0366(10) Uani 1 1 d . . . . .
C32 C 0.5101(2) 0.1661(5) 0.4871(4) 0.0538(14) Uani 1 1 d . . . . .
H32 H 0.5293 0.1408 0.4495 0.065 Uiso 1 1 calc R . . . .
C33 C 0.4545(3) 0.1484(6) 0.4732(5) 0.0676(19) Uani 1 1 d . . . . .
H33 H 0.4360 0.1110 0.4266 0.081 Uiso 1 1 calc R . . . .
C34 C 0.4270(2) 0.1853(5) 0.5273(4) 0.0575(15) Uani 1 1 d . . . . .
H34 H 0.3893 0.1738 0.5176 0.069 Uiso 1 1 calc R . . . .
C35 C 0.4533(2) 0.2389(4) 0.5956(4) 0.0463(13) Uani 1 1 d . . . . .
H35 H 0.4339 0.2638 0.6329 0.056 Uiso 1 1 calc R . . . .
C36 C 0.5079(2) 0.2565(4) 0.6097(3) 0.0413(11) Uani 1 1 d . . . . .
H36 H 0.5259 0.2936 0.6570 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5918(6) 0.6281(11) 0.6729(9) 0.109(4) Uani 0.715(5) 1 d D U . A 1
H41A H 0.5582 0.6479 0.6312 0.131 Uiso 0.715(5) 1 calc R . . A 1
H41B H 0.6009 0.5639 0.6578 0.131 Uiso 0.715(5) 1 calc R . . A 1
C41B C 0.5588(13) 0.676(4) 0.640(2) 0.153(19) Uiso 0.285(5) 1 d D . . A 2
H41C H 0.5581 0.6412 0.5872 0.184 Uiso 0.285(5) 1 calc R . . A 2
H41D H 0.5343 0.7310 0.6257 0.184 Uiso 0.285(5) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Br1 2.5302(6) . ?
Re1 Br2 2.4858(5) . ?
Re1 P1 2.4707(13) . ?
Re1 O1 2.029(3) . ?
Re1 O2 1.677(3) . ?
Re1 N1 2.170(4) . ?
Cl41 C41 1.791(12) . ?
Cl42 C41 1.738(13) . ?
Cl43 C41B 1.759(19) . ?
Cl44 C41B 1.734(19) . ?
P1 C11 1.823(5) . ?
P1 C21 1.829(5) . ?
P1 C31 1.810(5) . ?
O1 C1 1.313(5) . ?
N1 N2 1.404(5) . ?
N1 C2 1.292(6) . ?
N2 C1 1.292(5) . ?
C1 C5 1.475(6) . ?
C2 C3 1.500(7) . ?
C2 C4 1.488(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.396(5) . ?
C5 C8 1.393(6) . ?
C6 C5 1.396(5) 2_656 ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.380(5) 2_656 ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C11 C12 1.388(6) . ?
C11 C16 1.391(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9500 . ?
C21 C22 1.402(8) . ?
C21 C26 1.375(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(9) . ?
C26 H26 0.9500 . ?
C31 C32 1.387(8) . ?
C31 C36 1.399(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(8) . ?
C36 H36 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Re1 Br1 88.37(2) . . ?
P1 Re1 Br1 174.21(3) . . ?
P1 Re1 Br2 89.52(3) . . ?
O1 Re1 Br1 88.74(10) . . ?
O1 Re1 Br2 89.22(8) . . ?
O1 Re1 P1 85.84(10) . . ?
O1 Re1 N1 73.97(13) . . ?
O2 Re1 Br1 99.96(13) . . ?
O2 Re1 Br2 103.13(12) . . ?
O2 Re1 P1 85.78(13) . . ?
O2 Re1 O1 165.00(15) . . ?
O2 Re1 N1 93.97(15) . . ?
N1 Re1 Br1 88.09(11) . . ?
N1 Re1 Br2 162.88(9) . . ?
N1 Re1 P1 92.37(12) . . ?
C11 P1 Re1 111.04(17) . . ?
C11 P1 C21 104.0(2) . . ?
C21 P1 Re1 112.62(19) . . ?
C31 P1 Re1 115.37(17) . . ?
C31 P1 C11 107.0(2) . . ?
C31 P1 C21 105.9(2) . . ?
C1 O1 Re1 117.5(3) . . ?
N2 N1 Re1 114.1(3) . . ?
C2 N1 Re1 131.9(3) . . ?
C2 N1 N2 113.9(4) . . ?
C1 N2 N1 111.9(3) . . ?
O1 C1 C5 118.5(4) . . ?
N2 C1 O1 122.5(4) . . ?
N2 C1 C5 119.0(4) . . ?
N1 C2 C3 122.2(5) . . ?
N1 C2 C4 122.5(5) . . ?
C4 C2 C3 115.2(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 120.4(4) . . ?
C8 C5 C1 119.9(4) . . ?
C8 C5 C6 119.7(4) . . ?
C5 C6 C5 119.6(5) 2_656 . ?
C5 C6 H6 120.2 2_656 . ?
C5 C6 H6 120.2 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 H7 120.0 2_656 . ?
C8 C7 C8 120.1(6) 2_656 . ?
C5 C8 H8 119.8 . . ?
C7 C8 C5 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C12 C11 P1 121.2(4) . . ?
C12 C11 C16 118.9(4) . . ?
C16 C11 P1 119.7(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C22 C21 P1 119.5(4) . . ?
C26 C21 P1 121.1(5) . . ?
C26 C21 C22 119.4(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.9(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P1 122.9(4) . . ?
C32 C31 C36 118.7(5) . . ?
C36 C31 P1 118.4(4) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
Cl41 C41 H41A 109.4 . . ?
Cl41 C41 H41B 109.4 . . ?
Cl42 C41 Cl41 111.3(9) . . ?
Cl42 C41 H41A 109.4 . . ?
Cl42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
Cl43 C41B H41C 110.8 . . ?
Cl43 C41B H41D 110.8 . . ?
Cl44 C41B Cl43 104.7(16) . . ?
Cl44 C41B H41C 110.8 . . ?
Cl44 C41B H41D 110.8 . . ?
H41C C41B H41D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C11 C12 -107.2(5) . . . . ?
Re1 P1 C11 C16 68.7(5) . . . . ?
Re1 P1 C21 C22 38.2(5) . . . . ?
Re1 P1 C21 C26 -145.4(5) . . . . ?
Re1 P1 C31 C32 -131.2(5) . . . . ?
Re1 P1 C31 C36 49.9(4) . . . . ?
Re1 O1 C1 N2 0.1(6) . . . . ?
Re1 O1 C1 C5 179.0(3) . . . . ?
Re1 N1 N2 C1 -3.3(5) . . . . ?
Re1 N1 C2 C3 -176.9(4) . . . . ?
Re1 N1 C2 C4 2.0(10) . . . . ?
P1 C11 C12 C13 175.1(5) . . . . ?
P1 C11 C16 C15 -175.4(5) . . . . ?
P1 C21 C22 C23 174.5(5) . . . . ?
P1 C21 C26 C25 -174.5(6) . . . . ?
P1 C31 C32 C33 -178.8(6) . . . . ?
P1 C31 C36 C35 178.7(4) . . . . ?
O1 C1 C5 C6 11.1(6) . . . . ?
O1 C1 C5 C8 -167.9(5) . . . . ?
N1 N2 C1 O1 2.2(6) . . . . ?
N1 N2 C1 C5 -176.7(4) . . . . ?
N2 N1 C2 C3 1.4(8) . . . . ?
N2 N1 C2 C4 -179.7(6) . . . . ?
N2 C1 C5 C6 -169.9(4) . . . . ?
N2 C1 C5 C8 11.0(7) . . . . ?
C1 C5 C6 C5 179.3(5) . . . 2_656 ?
C1 C5 C8 C7 -177.5(4) . . . . ?
C2 N1 N2 C1 178.1(5) . . . . ?
C6 C5 C8 C7 3.4(7) . . . . ?
C8 C5 C6 C5 -1.7(3) . . . 2_656 ?
C8 C7 C8 C5 -1.7(4) 2_656 . . . ?
C11 P1 C21 C22 -82.1(5) . . . . ?
C11 P1 C21 C26 94.3(5) . . . . ?
C11 P1 C31 C32 -7.1(5) . . . . ?
C11 P1 C31 C36 174.0(4) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C12 C11 C16 C15 0.5(9) . . . . ?
C12 C13 C14 C15 2.4(11) . . . . ?
C13 C14 C15 C16 -2.6(10) . . . . ?
C14 C15 C16 C11 1.2(10) . . . . ?
C16 C11 C12 C13 -0.7(9) . . . . ?
C21 P1 C11 C12 14.2(5) . . . . ?
C21 P1 C11 C16 -169.9(5) . . . . ?
C21 P1 C31 C32 103.5(5) . . . . ?
C21 P1 C31 C36 -75.4(4) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C22 C21 C26 C25 2.0(11) . . . . ?
C22 C23 C24 C25 0.1(12) . . . . ?
C23 C24 C25 C26 -0.2(14) . . . . ?
C24 C25 C26 C21 -0.9(13) . . . . ?
C26 C21 C22 C23 -2.0(9) . . . . ?
C31 P1 C11 C12 126.1(5) . . . . ?
C31 P1 C11 C16 -58.1(5) . . . . ?
C31 P1 C21 C22 165.2(4) . . . . ?
C31 P1 C21 C26 -18.4(6) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
C32 C31 C36 C35 -0.3(8) . . . . ?
C32 C33 C34 C35 -0.6(12) . . . . ?
C33 C34 C35 C36 0.5(10) . . . . ?
C34 C35 C36 C31 0.0(8) . . . . ?
C36 C31 C32 C33 0.2(9) . . . . ?

_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_jm181030_17_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1955882'
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Cl4 N4 O4 P2 Re2, 2(C3 H6 O)'
_chemical_formula_sum            'C56 H58 Cl4 N4 O6 P2 Re2'
_chemical_formula_weight         1459.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re2 Cl4 N4 O6 P2 C60 H50'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.75942(9)
_cell_length_b                   14.22970(7)
_cell_length_c                   25.43850(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.7280(5)
_cell_angle_gamma                90
_cell_volume                     5638.57(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    92892
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      78.7640
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 -9 0.0206
-10 0 9 0.0266
-3 -7 -9 0.0649
-5 8 0 0.0675
7 -6 4 0.0601
2 -1 -16 0.0238
-1 1 16 0.0283
-4 -6 12 0.0761
-2 -1 -16 0.0276
-1 3 -14 0.0433
0 8 -8 0.0757
6 -1 -14 0.0205
-7 -4 -7 0.0554
8 -5 -6 0.0552

_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.047
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
9.8352 -0.2608 -8.6495 0.3046 0.9890 0.0288
-9.8352 0.2608 8.6495 -0.3046 -0.9890 -0.0288
-3.2884 -7.4395 -8.7210 -0.0218 -0.0870 1.0417
-5.0144 7.9733 0.2666 0.5571 -0.6351 -0.5249
7.1640 -5.7442 4.2615 -0.6566 0.7554 0.1077
1.5621 -0.6800 -15.9782 0.7226 0.2808 0.5843
-0.5561 0.6889 15.9048 -0.7289 -0.1866 -0.6136
-3.7054 -5.5359 11.9949 -0.9090 -0.3221 0.1484
-2.4620 -0.7153 -15.6847 0.7478 -0.0963 0.7013
-1.4060 3.3676 -14.3240 0.9354 -0.0925 0.2762
-0.2093 7.6685 -8.0160 0.8933 -0.1176 -0.3498
5.6424 -0.5576 -14.2928 0.6055 0.6464 0.3869
-7.2609 -4.3973 -6.8572 0.1259 -0.5349 0.8417
7.8872 -5.1747 -5.8427 -0.1319 0.8876 0.4014

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.933
_diffrn_reflns_theta_min         3.102
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   0.50    0.34    --  -50.71 -52.00 -90.00   50
  2  ω   -105.00 -38.00   0.50    0.34    --  -50.71 -50.00  75.99  134
  3  ω   -127.00 -73.00   0.50    0.34    --  -50.71 -38.00  30.00  108
  4  ω    -91.00 -50.00   0.50    1.36    --  -86.25  56.00-109.27   82
  5  ω   -127.00 -41.00   0.50    0.34    --  -50.71 -42.00 -40.45  172
  6  ω   -122.00 -96.00   0.50    0.34    --  -50.71 -52.00 -90.00   52
  7  ω     62.00  88.00   0.50    0.34    --   50.71  57.00-150.00   52
  8  ω     31.00 108.00   0.50    1.36    --  107.75 -15.00 -90.00  154
  9  ω    122.00 175.00   0.50    1.36    --  107.75  15.00 -30.00  106
 10  ω    149.00 175.00   0.50    1.36    --  107.75  52.00  55.00   52
 11  ω    128.00 154.00   0.50    1.36    --  107.75  15.00   0.00   52
 12  ω    124.00 150.00   0.50    1.36    --  107.75  15.00  30.00   52
 13  ω    109.00 142.00   0.50    1.36    --  107.75  52.00  55.00   66
 14  ω    104.00 132.00   0.50    1.36    --  107.75  47.00 142.39   56
 15  ω     68.00  93.00   0.50    1.36    --  107.75  -4.00  24.41   50
 16  ω     95.00 120.00   0.50    1.36    --  107.75  15.00   0.00   50
 17  ω     69.00  94.00   0.50    1.36    --  107.75  -5.00  93.08   50
 18  ω     63.00 108.00   0.50    1.36    --  107.75 -15.00  90.00   90
 19  ω     52.00  78.00   0.50    1.36    --  107.75 -59.00 111.74   52
 20  ω     61.00  96.00   0.50    1.36    --  107.75 -58.00 136.98   70
 21  ω     54.00 100.00   0.50    1.36    --  107.75 -59.00  78.08   92
 22  ω     44.00  69.00   0.50    1.36    --  107.75 -30.00  30.00   50
 23  ω     42.00 102.00   0.50    1.36    --  107.75 -59.00  21.98  120
 24  ω     49.00  75.00   0.50    1.36    --  107.75 -45.00  53.10   52
 25  ω     35.00  87.00   0.50    1.36    --  107.75 -57.00  -1.78  104
 26  ω     32.00  58.00   0.50    1.36    --  107.75 -45.00 -90.00   52
 27  ω     51.00  76.00   0.50    1.36    --  107.75 -45.00-120.00   50
 28  ω     48.00  77.00   0.50    1.36    --  107.75 -45.00-150.00   58
 29  ω     34.00  85.00   0.50    1.36    --  107.75 -53.00-176.74  102
 30  ω     39.00  68.00   0.50    1.36    --  107.75 -48.00-123.78   58
 31  ω     39.00  80.00   0.50    1.36    --  107.75 -57.00 -60.14   82
 32  ω     32.00  61.00   0.50    1.36    --  107.75 -45.00 -60.00   58
 33  ω     35.00  69.00   0.50    1.36    --  107.75 -55.00 -27.82   68
 34  ω     28.00  61.00   0.50    1.36    --  107.75  -4.00  24.41   66
 35  ω     35.00  61.00   0.50    1.36    --  107.75 -48.00  20.90   52
 36  ω     36.00  61.00   0.50    1.36    --  107.75 -58.00  56.23   50
 37  ω     30.00  55.00   0.50    1.36    --  107.75 -38.00 101.98   50
 38  ω     45.00  77.00   0.50    1.36    --  107.75 -59.00 123.92   64
 39  ω     35.00  69.00   0.50    1.36    --  107.75 -30.00 120.00   68
 40  ω     29.00  59.00   0.50    1.36    --  107.75 -15.00  90.00   60
 41  ω     33.00  58.00   0.50    1.36    --  107.75 -52.00 128.51   50
 42  ω     36.00  85.00   0.50    1.36    --  107.75 -55.00 142.39   98
 43  ω     37.00  63.00   0.50    1.36    --  107.75 -56.00  59.65   52
 44  ω     30.00  62.00   0.50    1.36    --  107.75 -30.00 -30.00   64
 45  ω     31.00  65.00   0.50    1.36    --  107.75 -30.00 -60.00   68
 46  ω     31.00  69.00   0.50    1.36    --  107.75 -30.00-120.00   76
 47  ω     29.00  54.00   0.50    1.36    --  107.75 -30.00-180.00   50
 48  ω    -73.00 -37.00   0.50    0.34    --  -50.71 -57.00 150.00   72
 49  ω    -18.00  27.00   0.50    0.34    --  -50.71  19.00  60.00   90
 50  ω    -63.00 -26.00   0.50    0.34    --  -50.71  19.00  60.00   74
 51  ω   -116.00 -79.00   0.50    0.34    --  -50.71 -57.00-180.00   74
 52  ω    -71.00 -41.00   0.50    0.34    --  -50.71 -57.00-180.00   60
 53  ω      7.00  63.00   0.50    0.34    --   50.71 -19.00 150.00  112
 54  ω     13.00  44.00   0.50    0.34    --   50.71 -57.00-120.00   62
 55  ω    -98.00 -72.00   0.50    1.36    --  -86.25 -60.00 179.49   52
 56  ω    -99.00 -73.00   0.50    1.36    --  -86.25 -59.00 144.33   52
 57  ω   -100.00 -71.00   0.50    1.36    --  -86.25 -59.00 115.15   58
 58  ω    -96.00 -71.00   0.50    1.36    --  -86.25 -56.00 146.70   50
 59  ω     95.00 121.00   0.50    1.36    --  107.75  45.00-150.00   52
 60  ω    112.00 138.00   0.50    1.36    --  107.75  59.00 156.25   52
 61  ω     96.00 145.00   0.50    1.36    --  107.75  45.00 120.00   98
 62  ω     59.00  98.00   0.50    1.36    --  107.75 -59.00 -47.67   78
 63  ω     96.00 134.00   0.50    1.36    --  107.75  48.00  87.87   76
 64  ω    100.00 161.00   0.50    1.36    --  107.75  55.00-155.15  122
 65  ω    121.00 177.00   0.50    1.36    --  107.75  40.00-176.84  112
 66  ω     96.00 133.00   0.50    1.36    --  107.75  38.00  -0.08   74
 67  ω    103.00 130.00   0.50    1.36    --  107.75  51.00 -94.44   54
 68  ω     95.00 159.00   0.50    1.36    --  107.75  45.00 150.00  128
 69  ω     92.00 117.00   0.50    1.36    --  107.75  60.00-156.92   50
 70  ω     29.00  54.00   0.50    1.36    --  107.75 -30.00   0.00   50
 71  ω     94.00 131.00   0.50    1.36    --  107.75  45.00-120.00   74
 72  ω     97.00 123.00   0.50    1.36    --  107.75  30.00  90.00   52
 73  ω    142.00 171.00   0.50    1.36    --  107.75  15.00 120.00   58
 74  ω     94.00 123.00   0.50    1.36    --  107.75  30.00-150.00   58
 75  ω     76.00 102.00   0.50    1.36    --  107.75 -59.00 -28.39   52
 76  ω    101.00 156.00   0.50    1.36    --  107.75  51.00   6.34  110
 77  ω     93.00 135.00   0.50    1.36    --  107.75  58.00 -56.60   84
 78  ω    153.00 178.00   0.50    1.36    --  107.75  59.00 153.79   50
 79  ω     40.00  66.00   0.50    1.36    --  107.75 -30.00 -30.00   52
 80  ω     63.00  89.00   0.50    1.36    --  107.75 -56.00-119.70   52
 81  ω    151.00 178.00   0.50    1.36    --  107.75  30.00  60.00   54
 82  ω    102.00 139.00   0.50    1.36    --  107.75  60.00-121.64   74
 83  ω     94.00 122.00   0.50    1.36    --  107.75  30.00  60.00   56
 84  ω    132.00 175.00   0.50    1.36    --  107.75  21.00 132.74   86
 85  ω     53.00  96.00   0.50    1.36    --  107.75 -59.00 -77.88   86
 86  ω     94.00 120.00   0.50    1.36    --  107.75  45.00  30.00   52
 87  ω    147.00 173.00   0.50    1.36    --  107.75  30.00-180.00   52
 88  ω     95.00 133.00   0.50    1.36    --  107.75  51.00-113.38   76
 89  ω     48.00  74.00   0.50    1.36    --  107.75 -15.00  60.00   52
 90  ω     79.00 105.00   0.50    1.36    --  107.75  -5.00-152.16   52
 91  ω     39.00  65.00   0.50    1.36    --  107.75 -55.00 -45.06   52
 92  ω     73.00  99.00   0.50    1.36    --  107.75 -58.00 163.70   52
 93  ω     51.00  77.00   0.50    1.36    --  107.75 -59.00  -6.98   52
 94  ω    102.00 129.00   0.50    1.36    --  107.75  45.00  60.00   54
 95  ω    138.00 171.00   0.50    1.36    --  107.75  45.00  90.00   66
 96  ω    118.00 144.00   0.50    1.36    --  107.75  30.00-120.00   52
 97  ω    111.00 137.00   0.50    1.36    --  107.75  30.00   0.00   52
 98  ω     92.00 117.00   0.50    1.36    --  107.75  59.00 153.79   50
 99  ω    103.00 129.00   0.50    1.36    --  107.75  58.00 117.40   52
100  ω     94.00 148.00   0.50    1.36    --  107.75  52.00 158.83  108
;
_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      -0.0104029000
_diffrn_orient_matrix_UB_12      0.0649723000
_diffrn_orient_matrix_UB_13      -0.0490078000
_diffrn_orient_matrix_UB_21      0.0933488000
_diffrn_orient_matrix_UB_22      -0.0206961000
_diffrn_orient_matrix_UB_23      -0.0075701000
_diffrn_orient_matrix_UB_31      -0.0309753000
_diffrn_orient_matrix_UB_32      -0.0841058000
_diffrn_orient_matrix_UB_33      -0.0360172000
_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                26250
_reflns_number_total             26976
_reflns_special_details          
;
 _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 1.171.40.16c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16c (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         26976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.043
_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)+(0.0788P)²+2.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5132(5)
 0.4868(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83),
  C84(H84), C85(H85), C86(H86)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C13(H13B,H13A,H13C), C14(H14A,H14B,H14C),
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C)
;
_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 0.20161(2) 0.30549(2) 0.66935(2) 0.01566(6) Uani 1 1 d . . . . .
Re2 Re 0.31661(2) 0.23552(2) 0.35810(2) 0.01524(6) Uani 1 1 d . . . . .
Cl1 Cl 0.34013(5) 0.33964(6) 0.71779(3) 0.02749(17) Uani 1 1 d . . . . .
Cl2 Cl 0.25848(5) 0.16193(5) 0.64504(3) 0.02353(15) Uani 1 1 d . . . . .
Cl3 Cl 0.17045(5) 0.23129(5) 0.31720(3) 0.02317(16) Uani 1 1 d . . . . .
Cl4 Cl 0.28967(5) 0.10289(5) 0.40744(3) 0.02183(15) Uani 1 1 d . . . . .
P1 P 0.06054(5) 0.27828(5) 0.61438(3) 0.01508(14) Uani 1 1 d . . . . .
P2 P 0.46115(5) 0.24713(6) 0.41066(3) 0.01623(15) Uani 1 1 d . . . . .
O1 O 0.23423(14) 0.36206(15) 0.60278(8) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.14657(16) 0.27713(17) 0.71867(9) 0.0227(5) Uani 1 1 d . . . . .
O3 O 0.27970(14) 0.31726(15) 0.41592(9) 0.0171(4) Uani 1 1 d . . . . .
O4 O 0.36944(16) 0.19262(17) 0.31050(10) 0.0233(5) Uani 1 1 d . . . . .
O91 O 0.1887(2) 0.8383(3) 0.52817(16) 0.0524(9) Uani 1 1 d . . . . .
O92 O 0.1324(3) 0.4278(3) 0.20000(14) 0.0548(9) Uani 1 1 d . . . . .
N1 N 0.18108(16) 0.50361(18) 0.62612(10) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.17410(16) 0.45351(18) 0.67299(10) 0.0161(5) Uani 1 1 d . . . . .
N3 N 0.30688(16) 0.44693(18) 0.36769(10) 0.0165(5) Uani 1 1 d . . . . .
N4 N 0.31617(17) 0.37819(18) 0.32937(10) 0.0163(5) Uani 1 1 d . . . . .
C1 C 0.21475(18) 0.4512(2) 0.59299(11) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.1516(2) 0.5033(2) 0.71150(13) 0.0203(6) Uani 1 1 d . . . . .
C3 C 0.1283(2) 0.6050(3) 0.70563(14) 0.0259(7) Uani 1 1 d . . . . .
H3A H 0.1667 0.6418 0.7318 0.039 Uiso 1 1 calc GR . . . .
H3B H 0.0688 0.6137 0.7116 0.039 Uiso 1 1 calc GR . . . .
H3C H 0.1341 0.6261 0.6697 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.1471(3) 0.4603(3) 0.76475(13) 0.0308(8) Uani 1 1 d . . . . .
H4A H 0.0908 0.4310 0.7644 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.1556 0.5092 0.7922 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.1921 0.4125 0.7725 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.23242(18) 0.4917(2) 0.54240(11) 0.0154(5) Uani 1 1 d . . . . .
C6 C 0.25038(18) 0.4328(2) 0.50147(11) 0.0157(5) Uani 1 1 d . . . . .
H6 H 0.2520 0.3666 0.5064 0.019 Uiso 1 1 calc R . . . .
C7 C 0.26588(18) 0.4710(2) 0.45341(12) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.2621(2) 0.5688(2) 0.44605(12) 0.0189(6) Uani 1 1 d . . . . .
H8 H 0.2707 0.5949 0.4129 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2458(2) 0.6273(2) 0.48678(13) 0.0214(6) Uani 1 1 d . . . . .
H9 H 0.2443 0.6934 0.4817 0.026 Uiso 1 1 calc R . . . .
C10 C 0.23171(19) 0.5896(2) 0.53502(12) 0.0184(6) Uani 1 1 d . . . . .
H10 H 0.2215 0.6300 0.5631 0.022 Uiso 1 1 calc R . . . .
C11 C 0.28557(18) 0.4089(2) 0.41021(12) 0.0154(5) Uani 1 1 d . . . . .
C12 C 0.3225(2) 0.4104(2) 0.28246(13) 0.0216(6) Uani 1 1 d . . . . .
C13 C 0.3312(3) 0.3463(3) 0.23712(14) 0.0319(8) Uani 1 1 d . . . . .
H13B H 0.3118 0.3787 0.2035 0.048 Uiso 1 1 calc GR . . . .
H13A H 0.2961 0.2900 0.2395 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.3915 0.3279 0.2387 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.3236(3) 0.5134(3) 0.27044(14) 0.0298(8) Uani 1 1 d . . . . .
H14A H 0.2735 0.5294 0.2442 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.3762 0.5290 0.2561 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.3218 0.5492 0.3031 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.0550(2) 0.2786(2) 0.54242(12) 0.0180(6) Uani 1 1 d . . . . .
C32 C 0.1194(2) 0.2296(2) 0.52162(13) 0.0210(6) Uani 1 1 d . . . . .
H32 H 0.1671 0.2045 0.5447 0.025 Uiso 1 1 calc R . . . .
C33 C 0.1128(2) 0.2177(3) 0.46672(14) 0.0257(7) Uani 1 1 d . . . . .
H33 H 0.1561 0.1842 0.4524 0.031 Uiso 1 1 calc R . . . .
C34 C 0.0434(3) 0.2545(3) 0.43306(14) 0.0274(7) Uani 1 1 d . . . . .
H34 H 0.0390 0.2456 0.3957 0.033 Uiso 1 1 calc R . . . .
C35 C -0.0196(3) 0.3042(3) 0.45365(14) 0.0296(8) Uani 1 1 d . . . . .
H35 H -0.0665 0.3305 0.4304 0.035 Uiso 1 1 calc R . . . .
C36 C -0.0143(2) 0.3158(3) 0.50852(13) 0.0249(7) Uani 1 1 d . . . . .
H36 H -0.0580 0.3489 0.5227 0.030 Uiso 1 1 calc R . . . .
C41 C -0.01343(19) 0.3661(2) 0.63327(12) 0.0183(6) Uani 1 1 d . . . . .
C42 C -0.0503(2) 0.3488(2) 0.67892(14) 0.0244(7) Uani 1 1 d . . . . .
H42 H -0.0445 0.2886 0.6952 0.029 Uiso 1 1 calc R . . . .
C43 C -0.0952(2) 0.4190(3) 0.70051(14) 0.0283(7) Uani 1 1 d . . . . .
H43 H -0.1193 0.4069 0.7319 0.034 Uiso 1 1 calc R . . . .
C44 C -0.1051(2) 0.5068(3) 0.67665(14) 0.0253(7) Uani 1 1 d . . . . .
H44 H -0.1358 0.5549 0.6916 0.030 Uiso 1 1 calc R . . . .
C45 C -0.0700(2) 0.5237(2) 0.63081(14) 0.0236(6) Uani 1 1 d . . . . .
H45 H -0.0781 0.5832 0.6138 0.028 Uiso 1 1 calc R . . . .
C46 C -0.0229(2) 0.4547(2) 0.60943(13) 0.0210(6) Uani 1 1 d . . . . .
H46 H 0.0027 0.4678 0.5787 0.025 Uiso 1 1 calc R . . . .
C51 C 0.0110(2) 0.1661(2) 0.62745(12) 0.0185(6) Uani 1 1 d . . . . .
C52 C -0.0675(2) 0.1429(3) 0.59667(14) 0.0244(7) Uani 1 1 d . . . . .
H52 H -0.0933 0.1851 0.5700 0.029 Uiso 1 1 calc R . . . .
C53 C -0.1079(2) 0.0590(3) 0.60477(15) 0.0290(7) Uani 1 1 d . . . . .
H53 H -0.1615 0.0442 0.5839 0.035 Uiso 1 1 calc R . . . .
C54 C -0.0703(2) -0.0038(3) 0.64342(14) 0.0277(7) Uani 1 1 d . . . . .
H54 H -0.0978 -0.0616 0.6488 0.033 Uiso 1 1 calc R . . . .
C55 C 0.0076(2) 0.0188(2) 0.67408(14) 0.0267(7) Uani 1 1 d . . . . .
H55 H 0.0333 -0.0238 0.7006 0.032 Uiso 1 1 calc R . . . .
C56 C 0.0483(2) 0.1033(2) 0.66617(13) 0.0226(6) Uani 1 1 d . . . . .
H56 H 0.1016 0.1182 0.6872 0.027 Uiso 1 1 calc R . . . .
C61 C 0.5339(2) 0.3129(2) 0.37494(12) 0.0187(6) Uani 1 1 d . . . . .
C62 C 0.6055(2) 0.2688(2) 0.35919(14) 0.0228(7) Uani 1 1 d . . . . .
H62 H 0.6199 0.2063 0.3701 0.027 Uiso 1 1 calc R . . . .
C63 C 0.6554(2) 0.3174(3) 0.32745(14) 0.0249(7) Uani 1 1 d . . . . .
H63 H 0.7037 0.2875 0.3165 0.030 Uiso 1 1 calc R . . . .
C64 C 0.6353(2) 0.4085(3) 0.31172(13) 0.0238(6) Uani 1 1 d . . . . .
H64 H 0.6696 0.4409 0.2899 0.029 Uiso 1 1 calc R . . . .
C65 C 0.5649(2) 0.4528(2) 0.32782(14) 0.0244(7) Uani 1 1 d . . . . .
H65 H 0.5510 0.5156 0.3171 0.029 Uiso 1 1 calc R . . . .
C66 C 0.5149(2) 0.4052(2) 0.35950(13) 0.0214(6) Uani 1 1 d . . . . .
H66 H 0.4672 0.4359 0.3708 0.026 Uiso 1 1 calc R . . . .
C71 C 0.5160(2) 0.1352(2) 0.42463(13) 0.0210(6) Uani 1 1 d . . . . .
C72 C 0.5070(2) 0.0632(2) 0.38703(15) 0.0274(7) Uani 1 1 d . . . . .
H72 H 0.4653 0.0679 0.3560 0.033 Uiso 1 1 calc R . . . .
C73 C 0.5593(3) -0.0155(3) 0.39514(17) 0.0332(8) Uani 1 1 d . . . . .
H73 H 0.5539 -0.0640 0.3692 0.040 Uiso 1 1 calc R . . . .
C74 C 0.6196(3) -0.0241(3) 0.44071(17) 0.0330(8) Uani 1 1 d . . . . .
H74 H 0.6551 -0.0783 0.4460 0.040 Uiso 1 1 calc R . . . .
C75 C 0.6276(3) 0.0468(3) 0.47841(17) 0.0396(9) Uani 1 1 d . . . . .
H75 H 0.6683 0.0410 0.5099 0.047 Uiso 1 1 calc R . . . .
C76 C 0.5763(3) 0.1260(3) 0.47036(15) 0.0318(8) Uani 1 1 d . . . . .
H76 H 0.5824 0.1745 0.4963 0.038 Uiso 1 1 calc R . . . .
C81 C 0.4636(2) 0.2986(2) 0.47593(12) 0.0182(6) Uani 1 1 d . . . . .
C82 C 0.5197(2) 0.3707(2) 0.49512(13) 0.0223(6) Uani 1 1 d . . . . .
H82 H 0.5563 0.3985 0.4730 0.027 Uiso 1 1 calc R . . . .
C83 C 0.5213(2) 0.4016(3) 0.54740(14) 0.0277(7) Uani 1 1 d . . . . .
H83 H 0.5590 0.4509 0.5609 0.033 Uiso 1 1 calc R . . . .
C84 C 0.4685(2) 0.3611(3) 0.57962(13) 0.0264(7) Uani 1 1 d . . . . .
H84 H 0.4699 0.3830 0.6150 0.032 Uiso 1 1 calc R . . . .
C85 C 0.4133(2) 0.2887(3) 0.56075(14) 0.0237(6) Uani 1 1 d . . . . .
H85 H 0.3774 0.2607 0.5832 0.028 Uiso 1 1 calc R . . . .
C86 C 0.4105(2) 0.2574(2) 0.50895(14) 0.0217(6) Uani 1 1 d . . . . .
H86 H 0.3726 0.2079 0.4958 0.026 Uiso 1 1 calc R . . . .
C91 C 0.1608(3) 0.8885(3) 0.55986(18) 0.0362(9) Uani 1 1 d . . . . .
C92 C 0.1042(5) 0.9696(4) 0.5435(2) 0.0672(18) Uani 1 1 d . . . . .
H92A H 0.0920 0.9725 0.5046 0.101 Uiso 1 1 calc GR . . . .
H92B H 0.1328 1.0277 0.5572 0.101 Uiso 1 1 calc GR . . . .
H92C H 0.0503 0.9624 0.5579 0.101 Uiso 1 1 calc GR . . . .
C93 C 0.1795(5) 0.8722(5) 0.6179(2) 0.075(2) Uani 1 1 d . . . . .
H93A H 0.1259 0.8593 0.6316 0.112 Uiso 1 1 calc GR . . . .
H93B H 0.2068 0.9283 0.6354 0.112 Uiso 1 1 calc GR . . . .
H93C H 0.2183 0.8184 0.6251 0.112 Uiso 1 1 calc GR . . . .
C94 C 0.1092(3) 0.3559(4) 0.17705(17) 0.0424(10) Uani 1 1 d . . . . .
C95 C 0.1408(4) 0.3305(6) 0.1259(2) 0.073(2) Uani 1 1 d . . . . .
H95A H 0.0921 0.3281 0.0970 0.110 Uiso 1 1 calc GR . . . .
H95B H 0.1690 0.2690 0.1297 0.110 Uiso 1 1 calc GR . . . .
H95C H 0.1819 0.3780 0.1178 0.110 Uiso 1 1 calc GR . . . .
C96 C 0.0472(3) 0.2898(4) 0.19628(19) 0.0481(11) Uani 1 1 d . . . . .
H96A H 0.0737 0.2276 0.2021 0.072 Uiso 1 1 calc GR . . . .
H96B H -0.0045 0.2851 0.1696 0.072 Uiso 1 1 calc GR . . . .
H96C H 0.0317 0.3132 0.2298 0.072 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3882(8) . ?
Re1 Cl2 2.3510(7) . ?
Re1 P1 2.4708(8) . ?
Re1 O1 2.011(2) . ?
Re1 O2 1.679(2) . ?
Re1 N2 2.155(3) . ?
Re2 Cl3 2.3800(8) . ?
Re2 Cl4 2.3406(7) . ?
Re2 P2 2.4657(8) . ?
Re2 O3 2.028(2) . ?
Re2 O4 1.685(2) . ?
Re2 N4 2.157(3) . ?
P1 C31 1.819(3) . ?
P1 C41 1.822(3) . ?
P1 C51 1.829(3) . ?
P2 C61 1.825(3) . ?
P2 C71 1.821(3) . ?
P2 C81 1.810(3) . ?
O1 C1 1.320(4) . ?
O3 C11 1.317(4) . ?
O91 C91 1.208(5) . ?
O92 C94 1.207(6) . ?
N1 N2 1.408(3) . ?
N1 C1 1.298(4) . ?
N2 C2 1.301(4) . ?
N3 N4 1.404(3) . ?
N3 C11 1.298(4) . ?
N4 C12 1.296(4) . ?
C1 C5 1.475(4) . ?
C2 C3 1.495(5) . ?
C2 C4 1.498(4) . ?
C5 C6 1.399(4) . ?
C5 C10 1.404(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.403(4) . ?
C7 C11 1.479(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.388(4) . ?
C12 C13 1.493(5) . ?
C12 C14 1.498(5) . ?
C31 C32 1.399(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.395(5) . ?
C33 C34 1.385(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.395(5) . ?
C41 C42 1.397(4) . ?
C41 C46 1.398(4) . ?
C42 C43 1.385(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.386(5) . ?
C45 C46 1.390(5) . ?
C51 C52 1.400(5) . ?
C51 C56 1.392(5) . ?
C52 C53 1.382(5) . ?
C53 C54 1.393(6) . ?
C54 C55 1.389(5) . ?
C55 C56 1.392(5) . ?
C61 C62 1.402(4) . ?
C61 C66 1.391(5) . ?
C62 C63 1.392(5) . ?
C63 C64 1.379(5) . ?
C64 C65 1.392(5) . ?
C65 C66 1.386(5) . ?
C71 C72 1.395(5) . ?
C71 C76 1.392(5) . ?
C72 C73 1.386(5) . ?
C73 C74 1.388(6) . ?
C74 C75 1.384(6) . ?
C75 C76 1.383(5) . ?
C81 C82 1.394(5) . ?
C81 C86 1.402(4) . ?
C82 C83 1.397(5) . ?
C83 C84 1.380(5) . ?
C84 C85 1.386(5) . ?
C85 C86 1.386(5) . ?
C91 C92 1.480(6) . ?
C91 C93 1.479(8) . ?
C94 C95 1.506(7) . ?
C94 C96 1.490(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Re1 P1 175.90(3) . . ?
Cl2 Re1 Cl1 87.56(3) . . ?
Cl2 Re1 P1 93.50(3) . . ?
O1 Re1 Cl1 91.29(7) . . ?
O1 Re1 Cl2 88.27(6) . . ?
O1 Re1 P1 84.79(7) . . ?
O1 Re1 N2 73.97(9) . . ?
O2 Re1 Cl1 101.46(9) . . ?
O2 Re1 Cl2 104.39(9) . . ?
O2 Re1 P1 82.12(9) . . ?
O2 Re1 O1 162.26(11) . . ?
O2 Re1 N2 94.17(11) . . ?
N2 Re1 Cl1 87.31(7) . . ?
N2 Re1 Cl2 161.38(7) . . ?
N2 Re1 P1 90.45(7) . . ?
Cl3 Re2 P2 172.72(3) . . ?
Cl4 Re2 Cl3 88.39(3) . . ?
Cl4 Re2 P2 89.49(3) . . ?
O3 Re2 Cl3 88.08(7) . . ?
O3 Re2 Cl4 88.76(6) . . ?
O3 Re2 P2 84.91(7) . . ?
O3 Re2 N4 73.71(9) . . ?
O4 Re2 Cl3 103.16(9) . . ?
O4 Re2 Cl4 104.06(8) . . ?
O4 Re2 P2 84.11(9) . . ?
O4 Re2 O3 163.01(10) . . ?
O4 Re2 N4 94.24(11) . . ?
N4 Re2 Cl3 85.55(7) . . ?
N4 Re2 Cl4 161.60(7) . . ?
N4 Re2 P2 94.35(7) . . ?
C31 P1 Re1 118.06(10) . . ?
C31 P1 C41 109.21(15) . . ?
C31 P1 C51 103.22(14) . . ?
C41 P1 Re1 107.45(10) . . ?
C41 P1 C51 104.04(14) . . ?
C51 P1 Re1 113.95(11) . . ?
C61 P2 Re2 111.27(11) . . ?
C71 P2 Re2 114.80(11) . . ?
C71 P2 C61 103.29(15) . . ?
C81 P2 Re2 114.47(11) . . ?
C81 P2 C61 108.76(15) . . ?
C81 P2 C71 103.37(15) . . ?
C1 O1 Re1 117.49(19) . . ?
C11 O3 Re2 117.08(19) . . ?
C1 N1 N2 110.6(3) . . ?
N1 N2 Re1 114.61(18) . . ?
C2 N2 Re1 130.1(2) . . ?
C2 N2 N1 115.3(3) . . ?
C11 N3 N4 110.8(2) . . ?
N3 N4 Re2 114.56(18) . . ?
C12 N4 Re2 130.4(2) . . ?
C12 N4 N3 115.1(3) . . ?
O1 C1 C5 118.1(3) . . ?
N1 C1 O1 122.4(3) . . ?
N1 C1 C5 119.5(3) . . ?
N2 C2 C3 122.9(3) . . ?
N2 C2 C4 121.0(3) . . ?
C3 C2 C4 116.2(3) . . ?
C6 C5 C1 120.1(3) . . ?
C6 C5 C10 119.5(3) . . ?
C10 C5 C1 120.4(3) . . ?
C7 C6 C5 120.1(3) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 C11 120.2(3) . . ?
C8 C7 C11 120.2(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C10 120.2(3) . . ?
C9 C10 C5 120.2(3) . . ?
O3 C11 C7 118.9(3) . . ?
N3 C11 O3 122.4(3) . . ?
N3 C11 C7 118.7(3) . . ?
N4 C12 C13 121.6(3) . . ?
N4 C12 C14 122.6(3) . . ?
C13 C12 C14 115.8(3) . . ?
C32 C31 P1 116.9(2) . . ?
C36 C31 P1 122.6(2) . . ?
C36 C31 C32 120.1(3) . . ?
C33 C32 C31 119.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 C35 120.2(3) . . ?
C34 C35 C36 120.0(3) . . ?
C31 C36 C35 119.9(3) . . ?
C42 C41 P1 117.5(2) . . ?
C42 C41 C46 119.3(3) . . ?
C46 C41 P1 122.3(2) . . ?
C43 C42 C41 120.3(3) . . ?
C42 C43 C44 120.4(3) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 120.8(3) . . ?
C45 C46 C41 119.7(3) . . ?
C52 C51 P1 118.0(3) . . ?
C56 C51 P1 122.9(2) . . ?
C56 C51 C52 119.1(3) . . ?
C53 C52 C51 120.6(3) . . ?
C52 C53 C54 120.2(3) . . ?
C55 C54 C53 119.6(3) . . ?
C54 C55 C56 120.4(3) . . ?
C55 C56 C51 120.2(3) . . ?
C62 C61 P2 120.5(3) . . ?
C66 C61 P2 120.0(2) . . ?
C66 C61 C62 119.3(3) . . ?
C63 C62 C61 119.6(3) . . ?
C64 C63 C62 120.7(3) . . ?
C63 C64 C65 119.9(3) . . ?
C66 C65 C64 119.9(3) . . ?
C65 C66 C61 120.6(3) . . ?
C72 C71 P2 120.9(3) . . ?
C76 C71 P2 119.3(3) . . ?
C76 C71 C72 119.3(3) . . ?
C73 C72 C71 119.7(3) . . ?
C72 C73 C74 120.8(4) . . ?
C75 C74 C73 119.5(3) . . ?
C76 C75 C74 120.1(4) . . ?
C75 C76 C71 120.7(4) . . ?
C82 C81 P2 122.9(2) . . ?
C82 C81 C86 120.2(3) . . ?
C86 C81 P2 116.7(2) . . ?
C81 C82 C83 118.9(3) . . ?
C84 C83 C82 120.6(3) . . ?
C83 C84 C85 120.5(3) . . ?
C86 C85 C84 119.7(3) . . ?
C85 C86 C81 120.0(3) . . ?
O91 C91 C92 122.6(5) . . ?
O91 C91 C93 122.4(5) . . ?
C93 C91 C92 115.0(4) . . ?
O92 C94 C95 120.3(5) . . ?
O92 C94 C96 122.8(5) . . ?
C96 C94 C95 116.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.794
_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 0.5132(5) 128825 12549 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4868(5) 129088 12549 nmt 1.0059 -0.0014 0.0279 0.0087 0.9970 0.0433 -0.0729
-0.1350 0.9893

_twin_special_details            
;
Component 2 rotated by 5.0793° 
 around [-0.87 0.45 0.20] (reciprocal) or [-0.84 0.54 -0.00] (direct)
;
####################################################################### 
# 
# 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_CCDC1955881
_database_code_depnum_ccdc_archive 'CCDC 1955881'
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT077_CCDC1955881         
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: General comments about the structure:
1) The crystal contains solvent molecules of acetone. Because of disorders, 
we have chosen in the final 
version to use the PLATON SQUEEZE tool to estimate the solvent contribution 
(3 molecules of acetone per asymmetric unit). The formula given in the CIF 
take the solvent contribution into account leading to several alerts 
in the checkCIF report. 
2) Refining the occupancies of all halogen and metal atoms led us to 
conclude about Br/Cl disorders on all positions and about the 
possibility that the trimeric molecule is only partially present 
in the crystal. Indeed, two Re atoms exhibited a full occupancy 
while the third one was refined to about 0.9 with a significant 
lowering of the R1 value. Furthermore, 
the large negative residual peak (-2.6 e-.A3) observed when the Re atom 
is fully occupied disappeared when partially occupied. 
Since an other metal center at that position was not an option based 
on the synthetic way, we assumed that we were facing a mixture of 
the (C72 H66 X6 N6 O6 P3 Re3) trimer and the (C54 H52 X4 N6 O5 P2 Re2) 
dimer. That solution, accepted by the crystallographic referee, was a bit
 complicated to finalize and led to many alerts in the checkCIF report.
;

# end Validation Reply Form

_audit_creation_date             2020-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
; 0.903(C72 H66 Br4.29 Cl1.71 N6 O6 P3 Re3)
, 0.097(C54 H52 Br2.85 Cl1.15 N6 O5 P2 Re2)
, 3(C3 H6 O)
;
_chemical_formula_sum            
'C79.25 H82.64 Br4.15 Cl1.65 N6 O8.90 P2.90 Re2.90'
_chemical_formula_weight         2282.28
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7456(5)
_cell_length_b                   15.7521(4)
_cell_length_c                   26.8070(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.356(3)
_cell_angle_gamma                90
_cell_volume                     8286.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42156
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      29.4060
_cell_measurement_theta_min      2.5030
_shelx_estimated_absorpt_T_max   0.490
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    6.398
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 5 0.0663
-1 0 0 0.0960
-3 5 1 0.1518
1 -3 5 0.0838
5 1 -2 0.1098
-2 -3 -5 0.0747
-1 5 -4 0.1820
3 0 5 0.1009
-3 0 -5 0.0689
2 1 5 0.0675
0 5 3 0.1510
-5 -1 2 0.1258
-1 -1 -5 0.0623

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13

_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            126205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  29.40   0.80   40.00    --  -10.12 -99.00 150.00   68
  2  ω    -84.00  20.00   0.80   40.00    --  -10.12 -77.00 -90.00  130
  3  ω    -83.00  11.40   0.80   40.00    --  -10.12 -38.00   0.00  118
  4  ω    -25.00  51.00   0.80   40.00    --   10.74 -99.00 -30.00   95
  5  ω    -12.00  82.40   0.80   40.00    --   10.74  38.00-150.00  118
  6  ω    -62.00  32.40   0.80   40.00    --   10.74 -38.00 -90.00  118
  7  ω    -25.00  43.00   0.80   40.00    --   10.74 -99.00 120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0272947000
_diffrn_orient_matrix_UB_12      -0.0170893000
_diffrn_orient_matrix_UB_13      0.0119009000
_diffrn_orient_matrix_UB_21      0.0232453000
_diffrn_orient_matrix_UB_22      -0.0265266000
_diffrn_orient_matrix_UB_23      0.0148540000
_diffrn_orient_matrix_UB_31      0.0046711000
_diffrn_orient_matrix_UB_32      0.0320993000
_diffrn_orient_matrix_UB_33      0.0186283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13137
_reflns_number_total             15163

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         15163
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.052
_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)+(0.0351P)²+10.5760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0758
_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, All O(H) groups
2. Restrained distances
 Re1-Cl1A = Re1-Cl1B = Re3-Cl3A = Re3-Cl3B = Re2-Cl2A = Re2-Cl2B
 2.47 with sigma of 0.005
 Re1-Br1B = Re1-Br1A = Re2-Br2B = Re2-Br2A = Re3-Br3B = Re3-Br3A
 2.5 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Br2A \\sim Br2B \\sim Cl2A \\sim Cl2B: within 3A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 3A
Br1A \\sim Br1B \\sim Cl1A \\sim Cl1B: within 3A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 3A
Br3A \\sim Br3B \\sim Cl3A \\sim Cl3B: within 3A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 3A
N3 \\sim C48 \\sim C49 \\sim C50: within 3A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 3A
4. Others
 Sof(Cl1A)=0.90328*(1-FVAR(2))
 Sof(Br1B)=0.90328*FVAR(2)
 Sof(Cl1B)=0.90328*(1-FVAR(3))
 Sof(Br1A)=0.90328*FVAR(3)
 Sof(Cl3B)=1-FVAR(3)
 Sof(Br3A)=FVAR(3)
 Sof(Cl3A)=1-FVAR(4)
 Sof(Br3B)=FVAR(4)
 Sof(Br2A)=1-FVAR(5)
 Sof(Cl2B)=FVAR(5)
 Sof(Br2B)=1-FVAR(6)
 Sof(Cl2A)=FVAR(6)
 Sof(H4A)=1-FVAR(7)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(C43)=
 Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(O3)=Sof(P2)=Sof(Re1)=FVAR(7)
 Fixed X: H4A(0.36662)
 Fixed Y: H4A(0.46731)
 Fixed Z: H4A(0.426449)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C26(H26),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
  C69(H69)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1A Br 0.29709(9) 0.43163(14) 0.32768(11) 0.0352(4) Uani 0.739(4) 1 d D U P A
1
Br1B Br 0.46365(15) 0.4645(3) 0.38182(14) 0.0476(7) Uani 0.569(4) 1 d D U P A 1
Br2A Br 0.21832(15) 0.43765(15) 0.80235(14) 0.0315(4) Uani 0.741(4) 1 d D U P B
2
Br2B Br 0.2161(4) 0.6296(5) 0.7374(4) 0.0400(7) Uani 0.651(4) 1 d D U P B 2
Br3A Br 0.17959(18) 0.05738(11) 0.66168(3) 0.0383(4) Uani 0.771(4) 1 d D U P C
1
Br3B Br 0.27036(8) 0.02304(12) 0.56160(15) 0.0399(5) Uani 0.675(4) 1 d D U P C
1
C1 C 0.3764(2) 0.3223(3) 0.75015(16) 0.0290(10) Uani 1 1 d . . . . .
C2 C 0.4217(2) 0.3038(3) 0.71605(18) 0.0370(11) Uani 1 1 d . . . . .
H2 H 0.462332 0.336027 0.716042 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4081(3) 0.2380(3) 0.6815(2) 0.0459(13) Uani 1 1 d . . . . .
H3 H 0.439530 0.225568 0.658155 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3494(3) 0.1914(3) 0.68126(19) 0.0421(12) Uani 1 1 d . . . . .
H4 H 0.340106 0.146880 0.657565 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3041(3) 0.2089(3) 0.71523(19) 0.0396(12) Uani 1 1 d . . . . .
H5 H 0.263705 0.176060 0.715176 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3168(2) 0.2739(3) 0.74937(18) 0.0355(11) Uani 1 1 d . . . . .
H6 H 0.284985 0.285952 0.772524 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3759(2) 0.3653(3) 0.85551(17) 0.0318(10) Uani 1 1 d . . . . .
C8 C 0.3827(2) 0.2791(3) 0.86503(18) 0.0374(11) Uani 1 1 d . . . . .
H8 H 0.393104 0.241773 0.839134 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3743(3) 0.2471(3) 0.91186(19) 0.0436(12) Uani 1 1 d . . . . .
H9 H 0.378441 0.187894 0.918074 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3598(3) 0.3017(3) 0.94973(19) 0.0433(12) Uani 1 1 d . . . . .
H10 H 0.353983 0.279613 0.981961 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3540(3) 0.3867(3) 0.94117(19) 0.0446(12) Uani 1 1 d . . . . .
H11 H 0.344373 0.423665 0.967498 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3619(3) 0.4194(3) 0.89433(18) 0.0402(12) Uani 1 1 d . . . . .
H12 H 0.357722 0.478764 0.888531 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4783(2) 0.4379(3) 0.79901(17) 0.0300(10) Uani 1 1 d . . . . .
C14 C 0.5216(2) 0.4190(3) 0.8417(2) 0.0430(12) Uani 1 1 d . . . . .
H14 H 0.504199 0.392137 0.869343 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5903(3) 0.4392(4) 0.8443(2) 0.0546(15) Uani 1 1 d . . . . .
H15 H 0.619526 0.426849 0.873925 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6164(3) 0.4768(3) 0.8045(2) 0.0509(14) Uani 1 1 d . . . . .
H16 H 0.663700 0.489005 0.806123 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5732(3) 0.4970(3) 0.7618(2) 0.0459(13) Uani 1 1 d . . . . .
H17 H 0.590737 0.524197 0.734349 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5051(2) 0.4778(3) 0.75910(19) 0.0364(11) Uani 1 1 d . . . . .
H18 H 0.475894 0.491896 0.729697 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4017(2) 0.6615(3) 0.72728(17) 0.0343(11) Uani 1 1 d . . . . .
C20 C 0.3962(3) 0.7174(3) 0.7720(2) 0.0488(14) Uani 1 1 d . . . . .
H20A H 0.350488 0.712243 0.782599 0.073 Uiso 1 1 calc R U . . .
H20B H 0.404445 0.776575 0.763026 0.073 Uiso 1 1 calc R U . . .
H20C H 0.430177 0.699993 0.799535 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4470(3) 0.6915(3) 0.68998(19) 0.0442(13) Uani 1 1 d . . . . .
H21A H 0.470839 0.642836 0.677276 0.066 Uiso 1 1 calc R U . . .
H21B H 0.480342 0.731748 0.706086 0.066 Uiso 1 1 calc R U . . .
H21C H 0.419489 0.719488 0.662040 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3297(2) 0.4881(2) 0.66918(16) 0.0239(9) Uani 1 1 d . . . . .
C23 C 0.3187(2) 0.4463(2) 0.61958(16) 0.0246(9) Uani 1 1 d . . . . .
C24 C 0.3426(2) 0.4872(3) 0.57907(16) 0.0281(10) Uani 1 1 d . . . . .
H24 H 0.369273 0.537214 0.584467 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3277(2) 0.4556(3) 0.53081(17) 0.0291(10) Uani 1 1 d . . . . .
C26 C 0.2900(2) 0.3813(3) 0.52319(16) 0.0283(10) Uani 1 1 d . . . . .
H26 H 0.279684 0.359447 0.490189 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2672(2) 0.3387(3) 0.56378(16) 0.0265(9) Uani 1 1 d . . . . .
C28 C 0.2814(2) 0.3720(2) 0.61194(16) 0.0239(9) Uani 1 1 d . . . . .
H28 H 0.265387 0.343716 0.639668 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3497(2) 0.5013(3) 0.48709(17) 0.0302(10) Uani 1 1 d . . . . .
C30 C 0.1887(3) 0.5586(3) 0.43144(19) 0.0323(11) Uani 0.9021(9) 1 d . . P A 1
C31 C 0.1766(3) 0.4723(3) 0.4259(2) 0.0366(13) Uani 0.9021(9) 1 d . . P A 1
H31 H 0.199334 0.440709 0.402639 0.044 Uiso 0.9021(9) 1 calc R U P A 1
C32 C 0.1319(3) 0.4321(4) 0.4539(2) 0.0469(15) Uani 0.9021(9) 1 d . . P A 1
H32 H 0.123326 0.373112 0.449491 0.056 Uiso 0.9021(9) 1 calc R U P A 1
C33 C 0.0994(3) 0.4774(4) 0.4884(2) 0.0526(16) Uani 0.9021(9) 1 d . . P A 1
H33 H 0.068778 0.449217 0.507812 0.063 Uiso 0.9021(9) 1 calc R U P A 1
C34 C 0.1108(3) 0.5617(4) 0.4947(2) 0.0537(16) Uani 0.9021(9) 1 d . . P A 1
H34 H 0.088803 0.592118 0.518952 0.064 Uiso 0.9021(9) 1 calc R U P A 1
C35 C 0.1554(3) 0.6048(4) 0.4654(2) 0.0452(14) Uani 0.9021(9) 1 d . . P A 1
H35 H 0.162313 0.664273 0.468871 0.054 Uiso 0.9021(9) 1 calc R U P A 1
C36 C 0.1879(3) 0.6126(3) 0.32983(19) 0.0346(12) Uani 0.9021(9) 1 d . . P A 1
C37 C 0.2163(3) 0.6214(3) 0.2850(2) 0.0429(13) Uani 0.9021(9) 1 d . . P A 1
H37 H 0.264386 0.623503 0.284994 0.051 Uiso 0.9021(9) 1 calc R U P A 1
C38 C 0.1743(4) 0.6271(4) 0.2403(2) 0.0536(16) Uani 0.9021(9) 1 d . . P A 1
H38 H 0.193802 0.634271 0.209745 0.064 Uiso 0.9021(9) 1 calc R U P A 1
C39 C 0.1049(4) 0.6227(4) 0.2396(3) 0.0607(18) Uani 0.9021(9) 1 d . . P A 1
H39 H 0.076706 0.626692 0.208589 0.073 Uiso 0.9021(9) 1 calc R U P A 1
C40 C 0.0765(4) 0.6125(4) 0.2828(3) 0.0615(18) Uani 0.9021(9) 1 d . . P A 1
H40 H 0.028339 0.608747 0.282030 0.074 Uiso 0.9021(9) 1 calc R U P A 1
C41 C 0.1177(3) 0.6076(4) 0.3285(2) 0.0501(15) Uani 0.9021(9) 1 d . . P A 1
H41 H 0.097447 0.600776 0.358773 0.060 Uiso 0.9021(9) 1 calc R U P A 1
C42 C 0.2505(3) 0.7197(3) 0.40941(19) 0.0325(11) Uani 0.9021(9) 1 d . . P A 1
C43 C 0.2251(3) 0.7856(3) 0.3786(2) 0.0388(13) Uani 0.9021(9) 1 d . . P A 1
H43 H 0.202733 0.773257 0.346156 0.047 Uiso 0.9021(9) 1 calc R U P A 1
C44 C 0.2320(3) 0.8684(3) 0.3942(2) 0.0489(15) Uani 0.9021(9) 1 d . . P A 1
H44 H 0.213830 0.912874 0.372771 0.059 Uiso 0.9021(9) 1 calc R U P A 1
C45 C 0.2650(3) 0.8871(3) 0.4407(2) 0.0487(15) Uani 0.9021(9) 1 d . . P A 1
H45 H 0.270471 0.944538 0.451181 0.058 Uiso 0.9021(9) 1 calc R U P A 1
C46 C 0.2899(3) 0.8231(3) 0.4717(2) 0.0481(15) Uani 0.9021(9) 1 d . . P A 1
H46 H 0.311794 0.836108 0.504176 0.058 Uiso 0.9021(9) 1 calc R U P A 1
C47 C 0.2835(3) 0.7396(3) 0.4563(2) 0.0459(14) Uani 0.9021(9) 1 d . . P A 1
H47 H 0.301795 0.695514 0.477974 0.055 Uiso 0.9021(9) 1 calc R U P A 1
C48 C 0.4485(3) 0.6603(4) 0.4554(2) 0.0664(14) Uani 1 1 d . U . . .
C49 C 0.4789(4) 0.6982(5) 0.4118(3) 0.0883(19) Uani 1 1 d . U . . .
H49A H 0.473663 0.658402 0.383535 0.133 Uiso 1 1 calc R U . . .
H49B H 0.527389 0.709429 0.421352 0.133 Uiso 1 1 calc R U . . .
H49C H 0.455453 0.751426 0.402006 0.133 Uiso 1 1 calc R U . . .
C50 C 0.4716(4) 0.6969(4) 0.5063(2) 0.0804(18) Uani 1 1 d . U . . .
H50A H 0.496379 0.653531 0.527216 0.121 Uiso 1 1 calc R U . . .
H50B H 0.431754 0.715491 0.522245 0.121 Uiso 1 1 calc R U . . .
H50C H 0.501547 0.745538 0.502605 0.121 Uiso 1 1 calc R U . . .
C51 C 0.2280(2) 0.2595(3) 0.55353(16) 0.0261(9) Uani 1 1 d . . . . .
C52 C 0.0043(2) 0.1969(3) 0.53031(18) 0.0345(11) Uani 1 1 d . . . . .
C53 C 0.0277(3) 0.2385(3) 0.48982(19) 0.0417(12) Uani 1 1 d . . . . .
H53 H 0.071027 0.265395 0.493685 0.050 Uiso 1 1 calc R U . . .
C54 C -0.0120(3) 0.2407(4) 0.4437(2) 0.0545(15) Uani 1 1 d . . . . .
H54 H 0.004274 0.268350 0.415862 0.065 Uiso 1 1 calc R U . . .
C55 C -0.0757(3) 0.2022(4) 0.4387(2) 0.0605(16) Uani 1 1 d . . . . .
H55 H -0.102675 0.202412 0.407091 0.073 Uiso 1 1 calc R U . . .
C56 C -0.1000(3) 0.1638(3) 0.4793(2) 0.0582(16) Uani 1 1 d . . . . .
H56 H -0.144285 0.139473 0.475883 0.070 Uiso 1 1 calc R U . . .
C57 C -0.0600(3) 0.1606(3) 0.5252(2) 0.0463(13) Uani 1 1 d . . . . .
H57 H -0.076669 0.133497 0.553100 0.056 Uiso 1 1 calc R U . . .
C58 C 0.0111(2) 0.1380(3) 0.63307(19) 0.0382(11) Uani 1 1 d . . . . .
C59 C -0.0219(3) 0.1881(4) 0.6652(2) 0.0532(14) Uani 1 1 d . . . . .
H59 H -0.017718 0.248093 0.663822 0.064 Uiso 1 1 calc R U . . .
C60 C -0.0611(3) 0.1514(4) 0.6994(2) 0.0624(17) Uani 1 1 d . . . . .
H60 H -0.083884 0.186117 0.721254 0.075 Uiso 1 1 calc R U . . .
C61 C -0.0666(3) 0.0650(4) 0.7014(2) 0.0613(17) Uani 1 1 d . . . . .
H61 H -0.093256 0.039992 0.724893 0.074 Uiso 1 1 calc R U . . .
C62 C -0.0342(3) 0.0137(4) 0.6699(2) 0.0553(15) Uani 1 1 d . . . . .
H62 H -0.038406 -0.046285 0.671758 0.066 Uiso 1 1 calc R U . . .
C63 C 0.0048(3) 0.0503(3) 0.6355(2) 0.0476(13) Uani 1 1 d . . . . .
H63 H 0.027081 0.015220 0.613522 0.057 Uiso 1 1 calc R U . . .
C64 C 0.0764(2) 0.2947(3) 0.61175(18) 0.0348(11) Uani 1 1 d . . . . .
C65 C 0.0363(3) 0.3621(3) 0.5928(2) 0.0470(13) Uani 1 1 d . . . . .
H65 H 0.002554 0.353516 0.565140 0.056 Uiso 1 1 calc R U . . .
C66 C 0.0454(3) 0.4422(4) 0.6142(2) 0.0600(16) Uani 1 1 d . . . . .
H66 H 0.017317 0.488128 0.601710 0.072 Uiso 1 1 calc R U . . .
C67 C 0.0952(3) 0.4547(4) 0.6534(2) 0.0598(17) Uani 1 1 d . . . . .
H67 H 0.102779 0.509989 0.666988 0.072 Uiso 1 1 calc R U . . .
C68 C 0.1345(3) 0.3872(4) 0.6733(2) 0.0576(17) Uani 1 1 d . . . . .
H68 H 0.167331 0.395929 0.701514 0.069 Uiso 1 1 calc R U . . .
C69 C 0.1259(2) 0.3072(3) 0.65209(19) 0.0438(12) Uani 1 1 d . . . . .
H69 H 0.153701 0.261246 0.665027 0.053 Uiso 1 1 calc R U . . .
C70 C 0.1621(2) 0.1347(3) 0.45712(18) 0.0358(11) Uani 1 1 d . . . . .
C71 C 0.1726(3) 0.1880(3) 0.41286(18) 0.0427(12) Uani 1 1 d . . . . .
H71A H 0.177003 0.247621 0.423113 0.064 Uiso 1 1 calc R U . . .
H71B H 0.133618 0.181576 0.387185 0.064 Uiso 1 1 calc R U . . .
H71C H 0.214290 0.169853 0.399124 0.064 Uiso 1 1 calc R U . . .
C72 C 0.1329(3) 0.0488(3) 0.4468(2) 0.0522(14) Uani 1 1 d . . . . .
H72A H 0.158632 0.007221 0.468494 0.078 Uiso 1 1 calc R U . . .
H72B H 0.135767 0.034072 0.411541 0.078 Uiso 1 1 calc R U . . .
H72C H 0.085110 0.048378 0.453432 0.078 Uiso 1 1 calc R U . . .
Cl1A Cl 0.4670(7) 0.4720(15) 0.3913(7) 0.0479(13) Uani 0.335(4) 1 d D U P A 1
Cl1B Cl 0.3082(14) 0.4262(17) 0.3273(13) 0.0352(12) Uani 0.165(4) 1 d D U P A 1
Cl2A Cl 0.2214(18) 0.633(2) 0.738(2) 0.0401(12) Uani 0.349(4) 1 d D U P B 1
Cl2B Cl 0.2152(11) 0.4493(13) 0.8060(11) 0.0321(12) Uani 0.259(4) 1 d D U P B 1
Cl3A Cl 0.2763(4) 0.0402(8) 0.5626(8) 0.0411(12) Uani 0.325(4) 1 d D U P C 2
Cl3B Cl 0.1791(17) 0.0731(13) 0.6641(2) 0.0396(12) Uani 0.229(4) 1 d D U P C 2
N1 N 0.36886(17) 0.5907(2) 0.72218(13) 0.0258(8) Uani 1 1 d . . . . .
N2 N 0.37262(18) 0.5502(2) 0.67526(13) 0.0269(8) Uani 1 1 d . . . . .
N3 N 0.4052(2) 0.6024(3) 0.44742(18) 0.0540(11) Uani 1 1 d . U . . .
N4 N 0.3850(2) 0.5698(2) 0.49507(14) 0.0387(10) Uani 1 1 d . . . . .
N5 N 0.17637(18) 0.1611(2) 0.50287(13) 0.0293(8) Uani 1 1 d . . . . .
N6 N 0.20695(18) 0.2417(2) 0.50713(13) 0.0274(8) Uani 1 1 d . . . . .
O1 O 0.34486(16) 0.57657(18) 0.82235(11) 0.0340(7) Uani 1 1 d . . . . .
O2 O 0.29213(14) 0.46427(16) 0.70459(11) 0.0249(6) Uani 1 1 d . . . . .
O3 O 0.36617(18) 0.6234(2) 0.34499(13) 0.0389(9) Uani 0.9021(9) 1 d . . P A 1
O4 O 0.33214(16) 0.47034(18) 0.44210(12) 0.0351(7) Uani 1 1 d . . . . .
H4A H 0.366620 0.467310 0.426449 0.053 Uiso 0.0979(9) 1 d . U P A 2
O5 O 0.10425(17) 0.03267(18) 0.54782(13) 0.0410(8) Uani 1 1 d . . . . .
O6 O 0.21734(14) 0.20893(17) 0.59099(10) 0.0257(6) Uani 1 1 d . . . . .
P1 P 0.38820(6) 0.40964(7) 0.79406(4) 0.0269(2) Uani 1 1 d . . . . .
P2 P 0.24250(7) 0.60961(8) 0.38950(5) 0.0287(3) Uani 0.9021(9) 1 d . . P A 1
P3 P 0.06191(6) 0.18695(7) 0.58797(5) 0.0323(3) Uani 1 1 d . . . . .
Re1 Re 0.35466(2) 0.54178(2) 0.38325(2) 0.02887(8) Uani 0.9021(9) 1 d D . P A 1
Re2 Re 0.30758(2) 0.52700(2) 0.77108(2) 0.02541(6) Uani 1 1 d D . . . .
Re3 Re 0.16313(2) 0.10135(2) 0.57310(2) 0.02977(6) 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
Br1A Re1 2.4792(8) . ?
Br1B Re1 2.4764(15) . ?
Br2A Re2 2.4734(9) . ?
Br2B Re2 2.5164(13) . ?
Br3A Re3 2.4604(9) . ?
Br3B Re3 2.4990(12) . ?
C1 C2 1.378(6) . ?
C1 C6 1.401(6) . ?
C1 P1 1.809(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(6) . ?
C7 C12 1.397(6) . ?
C7 P1 1.830(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(7) . ?
C13 C18 1.395(7) . ?
C13 P1 1.825(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.501(6) . ?
C19 C21 1.489(6) . ?
C19 N1 1.291(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.478(6) . ?
C22 N2 1.293(5) . ?
C22 O2 1.322(5) . ?
C23 C24 1.390(6) . ?
C23 C28 1.385(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C25 C26 1.390(6) . ?
C25 C29 1.481(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(6) . ?
C27 C28 1.394(6) . ?
C27 C51 1.477(6) . ?
C28 H28 0.9500 . ?
C29 N4 1.290(6) . ?
C29 O4 1.311(5) . ?
C30 C31 1.385(7) . ?
C30 C35 1.386(7) . ?
C30 P2 1.817(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.417(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(7) . ?
C36 C41 1.386(8) . ?
C36 P2 1.828(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.351(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C42 C47 1.387(8) . ?
C42 P2 1.817(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.495(8) . ?
C48 C50 1.504(9) . ?
C48 N3 1.252(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N6 1.298(5) . ?
C51 O6 1.317(5) . ?
C52 C53 1.390(7) . ?
C52 C57 1.386(7) . ?
C52 P3 1.822(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.382(7) . ?
C58 C63 1.390(7) . ?
C58 P3 1.825(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.366(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(7) . ?
C64 C69 1.390(7) . ?
C64 P3 1.824(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.487(7) . ?
C70 C72 1.484(6) . ?
C70 N5 1.296(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Cl1A Re1 2.464(5) . ?
Cl1B Re1 2.469(5) . ?
Cl2A Re2 2.473(5) . ?
Cl2B Re2 2.466(5) . ?
Cl3A Re3 2.478(5) . ?
Cl3B Re3 2.465(5) . ?
N1 N2 1.419(5) . ?
N1 Re2 2.130(3) . ?
N3 N4 1.472(6) . ?
N3 Re1 2.118(4) . ?
N5 N6 1.405(5) . ?
N5 Re3 2.146(4) . ?
O1 Re2 1.678(3) . ?
O2 Re2 2.031(3) . ?
O3 Re1 1.675(3) . ?
O4 H4A 0.840(3) . ?
O4 Re1 2.027(3) . ?
O5 Re3 1.675(3) . ?
O6 Re3 2.033(3) . ?
P1 Re2 2.4728(11) . ?
P2 Re1 2.4813(13) . ?
P3 Re3 2.4796(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.7(4) . . ?
C2 C1 P1 123.1(3) . . ?
C6 C1 P1 118.1(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 121.4(4) . . ?
C12 C7 P1 119.6(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.7(4) . . ?
C14 C13 P1 121.0(4) . . ?
C18 C13 P1 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C21 C19 C20 116.9(4) . . ?
N1 C19 C20 120.8(4) . . ?
N1 C19 C21 122.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 118.7(4) . . ?
N2 C22 O2 122.4(4) . . ?
O2 C22 C23 118.7(3) . . ?
C24 C23 C22 117.8(4) . . ?
C28 C23 C22 122.2(4) . . ?
C28 C23 C24 119.8(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 C29 120.9(4) . . ?
C26 C25 C29 119.5(4) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C51 118.0(4) . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 C51 122.6(4) . . ?
C23 C28 C27 120.3(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N4 C29 C25 118.4(4) . . ?
N4 C29 O4 123.1(4) . . ?
O4 C29 C25 118.5(4) . . ?
C31 C30 C35 119.7(5) . . ?
C31 C30 P2 118.3(4) . . ?
C35 C30 P2 121.8(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 118.8(5) . . ?
C30 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 P2 120.3(4) . . ?
C41 C36 C37 118.8(5) . . ?
C41 C36 P2 120.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(6) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(6) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.3(6) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C47 118.4(5) . . ?
C43 C42 P2 121.7(4) . . ?
C47 C42 P2 119.9(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(6) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C50 116.7(5) . . ?
N3 C48 C49 118.8(6) . . ?
N3 C48 C50 124.5(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C27 117.8(4) . . ?
N6 C51 O6 122.6(4) . . ?
O6 C51 C27 119.6(4) . . ?
C53 C52 P3 118.2(4) . . ?
C57 C52 C53 119.9(5) . . ?
C57 C52 P3 121.8(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.3(5) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.8(5) . . ?
C52 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C63 119.1(5) . . ?
C59 C58 P3 120.2(4) . . ?
C63 C58 P3 120.7(4) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(6) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.5(6) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.1(5) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.5(6) . . ?
C63 C62 H62 120.3 . . ?
C58 C63 C62 120.1(5) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C69 120.0(5) . . ?
C65 C64 P3 121.6(4) . . ?
C69 C64 P3 118.2(4) . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.1(5) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.7(6) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.5(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.1(6) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.3 . . ?
C68 C69 C64 119.4(5) . . ?
C68 C69 H69 120.3 . . ?
C72 C70 C71 116.8(4) . . ?
N5 C70 C71 122.6(4) . . ?
N5 C70 C72 120.6(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C19 N1 N2 114.0(3) . . ?
C19 N1 Re2 130.9(3) . . ?
N2 N1 Re2 115.0(2) . . ?
C22 N2 N1 110.7(3) . . ?
C48 N3 N4 110.5(5) . . ?
C48 N3 Re1 136.0(4) . . ?
N4 N3 Re1 113.5(3) . . ?
C29 N4 N3 109.9(4) . . ?
C70 N5 N6 114.4(4) . . ?
C70 N5 Re3 130.9(3) . . ?
N6 N5 Re3 114.7(2) . . ?
C51 N6 N5 111.3(3) . . ?
C22 O2 Re2 116.8(2) . . ?
C29 O4 H4A 109.5(4) . . ?
C29 O4 Re1 116.8(3) . . ?
C51 O6 Re3 116.7(3) . . ?
C1 P1 C7 106.0(2) . . ?
C1 P1 C13 106.7(2) . . ?
C1 P1 Re2 111.96(15) . . ?
C7 P1 Re2 111.35(15) . . ?
C13 P1 C7 104.7(2) . . ?
C13 P1 Re2 115.54(14) . . ?
C30 P2 C36 103.0(2) . . ?
C30 P2 Re1 116.03(17) . . ?
C36 P2 Re1 113.35(17) . . ?
C42 P2 C30 106.1(2) . . ?
C42 P2 C36 104.8(2) . . ?
C42 P2 Re1 112.46(17) . . ?
C52 P3 C58 105.2(2) . . ?
C52 P3 C64 106.0(2) . . ?
C52 P3 Re3 110.42(15) . . ?
C58 P3 Re3 112.87(16) . . ?
C64 P3 C58 103.8(2) . . ?
C64 P3 Re3 117.66(15) . . ?
Br1A Re1 P2 89.35(5) . . ?
Br1B Re1 Br1A 89.32(12) . . ?
Br1B Re1 P2 175.12(14) . . ?
Cl1A Re1 Br1A 95.1(5) . . ?
Cl1A Re1 Br1B 6.5(5) . . ?
Cl1A Re1 Cl1B 89.7(9) . . ?
Cl1A Re1 P2 171.1(5) . . ?
Cl1B Re1 Br1A 5.5(7) . . ?
Cl1B Re1 Br1B 83.9(7) . . ?
Cl1B Re1 P2 94.8(7) . . ?
N3 Re1 Br1A 161.24(14) . . ?
N3 Re1 Br1B 84.36(16) . . ?
N3 Re1 Cl1A 77.9(5) . . ?
N3 Re1 Cl1B 159.2(9) . . ?
N3 Re1 P2 95.46(14) . . ?
O3 Re1 Br1A 104.67(15) . . ?
O3 Re1 Br1B 100.99(19) . . ?
O3 Re1 Cl1A 102.3(6) . . ?
O3 Re1 Cl1B 105.1(10) . . ?
O3 Re1 N3 93.89(17) . . ?
O3 Re1 O4 163.48(15) . . ?
O3 Re1 P2 83.89(13) . . ?
O4 Re1 Br1A 87.34(12) . . ?
O4 Re1 Br1B 90.28(16) . . ?
O4 Re1 Cl1A 87.6(6) . . ?
O4 Re1 Cl1B 88.0(10) . . ?
O4 Re1 N3 75.07(15) . . ?
O4 Re1 P2 84.96(10) . . ?
Br2A Re2 Br2B 88.7(3) . . ?
Cl2B Re2 Cl2A 87.8(13) . . ?
Cl2B Re2 P1 91.0(7) . . ?
N1 Re2 Br2A 161.98(13) . . ?
N1 Re2 Br2B 84.9(3) . . ?
N1 Re2 Cl2A 83.0(12) . . ?
N1 Re2 Cl2B 164.1(8) . . ?
N1 Re2 P1 96.39(9) . . ?
O1 Re2 Br2A 104.57(13) . . ?
O1 Re2 Br2B 103.2(3) . . ?
O1 Re2 Cl2A 101.6(13) . . ?
O1 Re2 Cl2B 101.3(7) . . ?
O1 Re2 N1 93.30(14) . . ?
O1 Re2 O2 162.67(13) . . ?
O1 Re2 P1 86.09(11) . . ?
O2 Re2 Br2A 88.69(11) . . ?
O2 Re2 Br2B 88.0(3) . . ?
O2 Re2 Cl2A 89.1(14) . . ?
O2 Re2 Cl2B 92.6(7) . . ?
O2 Re2 N1 74.30(12) . . ?
O2 Re2 P1 83.39(8) . . ?
P1 Re2 Br2A 87.33(9) . . ?
P1 Re2 Br2B 170.6(3) . . ?
P1 Re2 Cl2A 172.3(13) . . ?
Br3A Re3 Br3B 87.53(12) . . ?
Br3A Re3 P3 91.18(8) . . ?
Cl3A Re3 P3 169.3(3) . . ?
Cl3B Re3 Cl3A 91.4(9) . . ?
Cl3B Re3 P3 87.5(7) . . ?
N5 Re3 Br3A 162.56(12) . . ?
N5 Re3 Br3B 85.47(13) . . ?
N5 Re3 Cl3A 82.6(5) . . ?
N5 Re3 Cl3B 158.8(6) . . ?
N5 Re3 P3 94.66(10) . . ?
O5 Re3 Br3A 102.73(13) . . ?
O5 Re3 Br3B 101.00(13) . . ?
O5 Re3 Cl3A 107.3(4) . . ?
O5 Re3 Cl3B 106.9(6) . . ?
O5 Re3 N5 94.29(15) . . ?
O5 Re3 O6 163.19(14) . . ?
O5 Re3 P3 83.15(12) . . ?
O6 Re3 Br3A 89.83(9) . . ?
O6 Re3 Br3B 90.54(9) . . ?
O6 Re3 Cl3A 83.9(3) . . ?
O6 Re3 Cl3B 84.9(5) . . ?
O6 Re3 N5 74.30(12) . . ?
O6 Re3 P3 85.50(8) . . ?
P3 Re3 Br3B 175.83(7) . . ?

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
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C2 C1 P1 C7 -130.8(4) . . . . ?
C2 C1 P1 C13 -19.7(5) . . . . ?
C2 C1 P1 Re2 107.6(4) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C6 C1 P1 C7 52.3(4) . . . . ?
C6 C1 P1 C13 163.4(4) . . . . ?
C6 C1 P1 Re2 -69.3(4) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C8 C7 C12 C11 -0.9(7) . . . . ?
C8 C7 P1 C1 21.1(4) . . . . ?
C8 C7 P1 C13 -91.5(4) . . . . ?
C8 C7 P1 Re2 143.0(4) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 0.0(8) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
C12 C7 P1 C1 -161.3(4) . . . . ?
C12 C7 P1 C13 86.2(4) . . . . ?
C12 C7 P1 Re2 -39.3(4) . . . . ?
C13 C14 C15 C16 -1.0(8) . . . . ?
C14 C13 C18 C17 0.8(7) . . . . ?
C14 C13 P1 C1 -107.7(4) . . . . ?
C14 C13 P1 C7 4.3(4) . . . . ?
C14 C13 P1 Re2 127.1(4) . . . . ?
C14 C15 C16 C17 1.8(8) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C16 C17 C18 C13 0.0(7) . . . . ?
C18 C13 C14 C15 -0.4(7) . . . . ?
C18 C13 P1 C1 71.1(4) . . . . ?
C18 C13 P1 C7 -176.9(4) . . . . ?
C18 C13 P1 Re2 -54.1(4) . . . . ?
C19 N1 N2 C22 -169.0(4) . . . . ?
C20 C19 N1 N2 172.7(4) . . . . ?
C20 C19 N1 Re2 -4.9(7) . . . . ?
C21 C19 N1 N2 -7.9(6) . . . . ?
C21 C19 N1 Re2 174.5(4) . . . . ?
C22 C23 C24 C25 -173.4(4) . . . . ?
C22 C23 C28 C27 174.4(4) . . . . ?
C23 C22 N2 N1 171.0(3) . . . . ?
C23 C22 O2 Re2 -178.0(3) . . . . ?
C23 C24 C25 C26 -1.5(7) . . . . ?
C23 C24 C25 C29 176.6(4) . . . . ?
C24 C23 C28 C27 -0.6(6) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C24 C25 C29 N4 2.3(7) . . . . ?
C24 C25 C29 O4 -177.4(4) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C25 C26 C27 C51 -179.3(4) . . . . ?
C25 C29 N4 N3 176.5(4) . . . . ?
C25 C29 O4 Re1 173.6(3) . . . . ?
C26 C25 C29 N4 -179.6(4) . . . . ?
C26 C25 C29 O4 0.7(6) . . . . ?
C26 C27 C28 C23 -0.9(6) . . . . ?
C26 C27 C51 N6 -11.5(6) . . . . ?
C26 C27 C51 O6 166.5(4) . . . . ?
C27 C51 N6 N5 174.3(3) . . . . ?
C27 C51 O6 Re3 -179.8(3) . . . . ?
C28 C23 C24 C25 1.8(6) . . . . ?
C28 C27 C51 N6 167.9(4) . . . . ?
C28 C27 C51 O6 -14.0(6) . . . . ?
C29 C25 C26 C27 -178.2(4) . . . . ?
C30 C31 C32 C33 -1.0(9) . . . . ?
C31 C30 C35 C34 1.7(9) . . . . ?
C31 C30 P2 C36 72.9(5) . . . . ?
C31 C30 P2 C42 -177.2(4) . . . . ?
C31 C30 P2 Re1 -51.5(5) . . . . ?
C31 C32 C33 C34 0.5(10) . . . . ?
C32 C33 C34 C35 1.1(10) . . . . ?
C33 C34 C35 C30 -2.2(10) . . . . ?
C35 C30 C31 C32 -0.1(8) . . . . ?
C35 C30 P2 C36 -101.5(5) . . . . ?
C35 C30 P2 C42 8.3(5) . . . . ?
C35 C30 P2 Re1 134.0(4) . . . . ?
C36 C37 C38 C39 -1.2(9) . . . . ?
C37 C36 C41 C40 -0.8(8) . . . . ?
C37 C36 P2 C30 -159.2(4) . . . . ?
C37 C36 P2 C42 90.0(4) . . . . ?
C37 C36 P2 Re1 -33.1(4) . . . . ?
C37 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C41 0.8(10) . . . . ?
C39 C40 C41 C36 -0.3(10) . . . . ?
C41 C36 C37 C38 1.6(8) . . . . ?
C41 C36 P2 C30 21.9(5) . . . . ?
C41 C36 P2 C42 -88.9(5) . . . . ?
C41 C36 P2 Re1 148.1(4) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C43 C42 C47 C46 0.8(8) . . . . ?
C43 C42 P2 C30 -115.9(4) . . . . ?
C43 C42 P2 C36 -7.4(5) . . . . ?
C43 C42 P2 Re1 116.2(4) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C44 C45 C46 C47 1.4(9) . . . . ?
C45 C46 C47 C42 -1.2(9) . . . . ?
C47 C42 C43 C44 -0.6(8) . . . . ?
C47 C42 P2 C30 65.0(5) . . . . ?
C47 C42 P2 C36 173.6(4) . . . . ?
C47 C42 P2 Re1 -62.8(5) . . . . ?
C48 N3 N4 C29 -169.1(5) . . . . ?
C49 C48 N3 N4 176.3(6) . . . . ?
C49 C48 N3 Re1 -4.3(11) . . . . ?
C50 C48 N3 N4 -5.3(9) . . . . ?
C50 C48 N3 Re1 174.2(5) . . . . ?
C51 C27 C28 C23 179.7(4) . . . . ?
C52 C53 C54 C55 1.0(8) . . . . ?
C53 C52 C57 C56 1.8(7) . . . . ?
C53 C52 P3 C58 175.2(4) . . . . ?
C53 C52 P3 C64 65.7(4) . . . . ?
C53 C52 P3 Re3 -62.7(4) . . . . ?
C53 C54 C55 C56 1.5(8) . . . . ?
C54 C55 C56 C57 -2.3(9) . . . . ?
C55 C56 C57 C52 0.7(8) . . . . ?
C57 C52 C53 C54 -2.6(7) . . . . ?
C57 C52 P3 C58 -8.2(5) . . . . ?
C57 C52 P3 C64 -117.7(4) . . . . ?
C57 C52 P3 Re3 113.8(4) . . . . ?
C58 C59 C60 C61 0.4(9) . . . . ?
C59 C58 C63 C62 -0.2(8) . . . . ?
C59 C58 P3 C52 -93.7(5) . . . . ?
C59 C58 P3 C64 17.3(5) . . . . ?
C59 C58 P3 Re3 145.8(4) . . . . ?
C59 C60 C61 C62 -0.3(9) . . . . ?
C60 C61 C62 C63 -0.1(9) . . . . ?
C61 C62 C63 C58 0.3(8) . . . . ?
C63 C58 C59 C60 -0.1(8) . . . . ?
C63 C58 P3 C52 85.9(4) . . . . ?
C63 C58 P3 C64 -163.0(4) . . . . ?
C63 C58 P3 Re3 -34.6(5) . . . . ?
C64 C65 C66 C67 1.4(8) . . . . ?
C65 C64 C69 C68 0.4(7) . . . . ?
C65 C64 P3 C52 13.0(4) . . . . ?
C65 C64 P3 C58 -97.5(4) . . . . ?
C65 C64 P3 Re3 137.0(4) . . . . ?
C65 C66 C67 C68 -2.9(9) . . . . ?
C66 C67 C68 C69 3.1(9) . . . . ?
C67 C68 C69 C64 -1.9(8) . . . . ?
C69 C64 C65 C66 -0.2(7) . . . . ?
C69 C64 P3 C52 -171.5(4) . . . . ?
C69 C64 P3 C58 78.0(4) . . . . ?
C69 C64 P3 Re3 -47.4(4) . . . . ?
C70 N5 N6 C51 -171.6(4) . . . . ?
C71 C70 N5 N6 -4.2(6) . . . . ?
C71 C70 N5 Re3 177.3(3) . . . . ?
C72 C70 N5 N6 176.8(4) . . . . ?
C72 C70 N5 Re3 -1.7(7) . . . . ?
N2 C22 C23 C24 -14.3(6) . . . . ?
N2 C22 C23 C28 170.5(4) . . . . ?
N2 C22 O2 Re2 -2.5(5) . . . . ?
N4 C29 O4 Re1 -6.1(6) . . . . ?
N6 C51 O6 Re3 -1.8(5) . . . . ?
O2 C22 C23 C24 161.3(4) . . . . ?
O2 C22 C23 C28 -13.9(6) . . . . ?
O2 C22 N2 N1 -4.4(5) . . . . ?
O4 C29 N4 N3 -3.8(6) . . . . ?
O6 C51 N6 N5 -3.7(6) . . . . ?
P1 C1 C2 C3 -176.9(4) . . . . ?
P1 C1 C6 C5 177.3(4) . . . . ?
P1 C7 C8 C9 178.9(4) . . . . ?
P1 C7 C12 C11 -178.6(4) . . . . ?
P1 C13 C14 C15 178.4(4) . . . . ?
P1 C13 C18 C17 -178.0(4) . . . . ?
P2 C30 C31 C32 -174.7(5) . . . . ?
P2 C30 C35 C34 176.0(5) . . . . ?
P2 C36 C37 C38 -177.3(4) . . . . ?
P2 C36 C41 C40 178.1(5) . . . . ?
P2 C42 C43 C44 -179.7(4) . . . . ?
P2 C42 C47 C46 179.9(4) . . . . ?
P3 C52 C53 C54 174.0(4) . . . . ?
P3 C52 C57 C56 -174.7(4) . . . . ?
P3 C58 C59 C60 179.5(4) . . . . ?
P3 C58 C63 C62 -179.9(4) . . . . ?
P3 C64 C65 C66 175.3(4) . . . . ?
P3 C64 C69 C68 -175.2(4) . . . . ?
Re1 N3 N4 C29 11.3(5) . . . . ?
Re2 N1 N2 C22 8.9(4) . . . . ?
Re3 N5 N6 C51 7.1(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 190 33 ' '
2 -0.082 0.200 0.843 251 61 ' '
3 0.918 0.300 0.343 251 61 ' '
4 0.500 0.500 0.000 189 33 ' '
5 1.082 0.700 0.657 252 61 ' '
6 0.082 0.800 0.157 252 61 ' '

_platon_squeeze_void_probe_radius 1.20

