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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_5C
_database_code_depnum_ccdc_archive 'CCDC 1959089'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2019-10-13 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 B N7 O4 Re W, C H2 Cl2'
_chemical_formula_sum            'C25 H29 B Cl2 N7 O4 Re W'
_chemical_formula_weight         943.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H27 B Cl2 N7 O4 Re W'
_chemical_oxdiff_usercomment     'dcm/hex liquid diff -20'
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'
B B 0.0013 0.0007 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   8.0943(4)
_cell_length_b                   21.8669(10)
_cell_length_c                   17.3220(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.221(4)
_cell_angle_gamma                90
_cell_volume                     3053.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2490
_cell_measurement_theta_min      3.8470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0412
-2 1 1 0.1015
0 1 1 0.0201
2 -1 -1 0.0803
1 -30 3 0.0079
-1 30 -3 0.0197

_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.9982 -0.9992 -0.0097 -0.0399 -0.0324
-1.9994 0.9941 1.0004 -0.0148 -0.0760 0.1623
0.0002 0.9982 0.9992 0.0097 0.0399 0.0324
1.9994 -0.9941 -1.0004 0.0148 0.0760 -0.1623
1.2446 -30.2820 3.4504 0.7661 -0.4695 -0.4391
-1.2446 30.2820 -3.4504 -0.7661 0.4695 0.4391

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_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    -42.00  44.00   1.00  180.00    --   11.46 -77.00 150.00   86
  2  ω    -17.00  84.00   1.00  180.00    --   11.46  57.00 -60.00  101
  3  ω    -16.00  34.00   1.00  180.00    --   11.46  77.00  30.00   50
  4  ω     -7.00  79.00   1.00  180.00    --   11.46  37.00  90.00   86
  5  ω     -5.00  20.00   1.00  180.00    --   11.46 -99.00  60.00   25
  6  ω    -42.00 -14.00   1.00  180.00    --   11.46 -77.00-120.00   28
  7  ω     39.00  64.00   1.00  180.00    --   11.46-178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123139000
_diffrn_orient_matrix_UB_12      -0.0212671000
_diffrn_orient_matrix_UB_13      0.0309295000
_diffrn_orient_matrix_UB_21      0.0579735000
_diffrn_orient_matrix_UB_22      0.0201451000
_diffrn_orient_matrix_UB_23      0.0198316000
_diffrn_orient_matrix_UB_31      -0.0650146000
_diffrn_orient_matrix_UB_32      0.0139325000
_diffrn_orient_matrix_UB_33      0.0184800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5073
_reflns_number_total             6229
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.047
_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)+(0.0231P)²+0.1200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C24(H24), C7(H7), C17(H17), C21(H21), C20(H20), C12(H12)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C19(H19A,H19B,
 H19C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.53349(3) 0.61079(2) 0.27082(2) 0.01300(7) Uani 1 1 d . . . . .
Re1 Re 0.72103(3) 0.48381(2) 0.15277(2) 0.01625(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1322(3) 0.31065(9) 0.04315(10) 0.0498(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1295(3) 0.31343(11) 0.21120(11) 0.0583(6) Uani 1 1 d . . . . .
O2 O 0.7212(5) 0.68631(18) 0.1480(2) 0.0194(9) Uani 1 1 d . . . . .
C1 C 0.6330(7) 0.5416(3) 0.2193(3) 0.0158(13) Uani 1 1 d . . . . .
N6 N 0.7359(6) 0.6219(2) 0.3660(2) 0.0158(11) Uani 1 1 d . . . . .
O3 O 0.8559(6) 0.4046(2) 0.2896(2) 0.0376(12) Uani 1 1 d . . . . .
O1 O 0.2600(6) 0.6022(2) 0.1412(2) 0.0350(12) Uani 1 1 d . . . . .
N7 N 0.6978(6) 0.6360(2) 0.4403(2) 0.0177(11) Uani 1 1 d . . . . .
N1 N 0.3660(6) 0.6059(2) 0.1942(3) 0.0205(12) Uani 1 1 d . . . . .
N4 N 0.4125(6) 0.5612(2) 0.3612(2) 0.0172(11) Uani 1 1 d . . . . .
N2 N 0.4269(6) 0.6920(2) 0.3322(2) 0.0169(11) Uani 1 1 d . . . . .
C3 C 0.8024(8) 0.4347(3) 0.2390(3) 0.0231(14) Uani 1 1 d . . . . .
N5 N 0.4211(6) 0.5825(2) 0.4366(2) 0.0148(11) Uani 1 1 d . . . . .
O4 O 0.4007(6) 0.4094(2) 0.1359(3) 0.0432(13) Uani 1 1 d . . . . .
C2 C 0.6519(7) 0.6610(3) 0.1960(3) 0.0191(14) Uani 1 1 d . . . . .
N3 N 0.4337(6) 0.6951(2) 0.4117(2) 0.0170(11) Uani 1 1 d . . . . .
C4 C 0.5222(9) 0.4376(3) 0.1447(3) 0.0278(16) Uani 1 1 d . . . . .
C16 C 0.9018(7) 0.6251(3) 0.3666(3) 0.0189(13) Uani 1 1 d . . . . .
C23 C 0.7312(8) 0.4872(3) 0.0196(3) 0.0252(15) Uani 1 1 d . . . . .
H23 H 0.6422 0.4737 -0.0138 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7519(8) 0.5467(3) 0.0479(3) 0.0266(16) Uani 1 1 d . . . . .
H22 H 0.6805 0.5795 0.0367 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3114(7) 0.5121(3) 0.3576(3) 0.0185(13) Uani 1 1 d . . . . .
C24 C 0.8642(8) 0.4509(3) 0.0491(3) 0.0297(16) Uani 1 1 d . . . . .
H24 H 0.8804 0.4097 0.0388 0.036 Uiso 1 1 calc R . . . .
C6 C 0.3492(8) 0.7425(3) 0.3049(3) 0.0220(14) Uani 1 1 d . . . . .
C18 C 0.8393(8) 0.6470(3) 0.4851(3) 0.0188(14) Uani 1 1 d . . . . .
C7 C 0.3080(8) 0.7782(3) 0.3679(3) 0.0230(15) Uani 1 1 d . . . . .
H7 H 0.2542 0.8159 0.3656 0.028 Uiso 1 1 calc R . . . .
C17 C 0.9686(8) 0.6406(3) 0.4402(3) 0.0251(15) Uani 1 1 d . . . . .
H17 H 1.0805 0.6458 0.4563 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3630(8) 0.7466(3) 0.4330(3) 0.0220(14) Uani 1 1 d . . . . .
C21 C 0.9004(9) 0.5478(3) 0.0962(3) 0.0312(17) Uani 1 1 d . . . . .
H21 H 0.9453 0.5817 0.1229 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3077(8) 0.5567(3) 0.5624(3) 0.0295(16) Uani 1 1 d . . . . .
H14A H 0.4150 0.5605 0.5906 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.2496 0.5228 0.5824 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.2456 0.5936 0.5682 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.9695(8) 0.4890(4) 0.0974(3) 0.0327(18) Uani 1 1 d . . . . .
H20 H 1.0678 0.4771 0.1253 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3279(8) 0.5464(3) 0.4785(3) 0.0249(15) Uani 1 1 d . . . . .
C10 C 0.2739(8) 0.4767(3) 0.2858(3) 0.0288(16) Uani 1 1 d . . . . .
H10A H 0.2739 0.5035 0.2419 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.1668 0.4580 0.2864 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.3566 0.4456 0.2824 0.043 Uiso 1 1 calc GR . . . .
C5 C 0.3162(9) 0.7561(3) 0.2204(3) 0.0365(18) Uani 1 1 d . . . . .
H5A H 0.4196 0.7615 0.1981 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.2518 0.7929 0.2136 0.055 Uiso 1 1 calc GR . . . .
H5C H 0.2561 0.7228 0.1951 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.2563(8) 0.5021(3) 0.4308(3) 0.0234(15) Uani 1 1 d . . . . .
H12 H 0.1849 0.4713 0.4444 0.028 Uiso 1 1 calc R . . . .
B1 B 0.5164(9) 0.6411(3) 0.4600(4) 0.0204(16) Uani 1 1 d . . . . .
C19 C 0.8413(8) 0.6648(3) 0.5692(3) 0.0276(16) Uani 1 1 d . . . . .
H19A H 0.7858 0.7033 0.5732 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.9540 0.6683 0.5913 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.7854 0.6340 0.5966 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.2220(9) 0.2829(3) 0.1327(4) 0.0345(17) Uani 1 1 d . . . . .
H25A H 0.2119 0.2387 0.1335 0.041 Uiso 1 1 calc R . . . .
H25B H 0.3393 0.2929 0.1380 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3505(9) 0.7637(4) 0.5164(3) 0.0377(19) Uani 1 1 d . . . . .
H9A H 0.2950 0.7317 0.5417 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.2887 0.8010 0.5187 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.4599 0.7693 0.5418 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.9939(7) 0.6157(3) 0.2932(3) 0.0236(14) Uani 1 1 d . . . . .
H15A H 0.9621 0.5771 0.2699 0.035 Uiso 1 1 calc GR . . . .
H15B H 1.1114 0.6160 0.3071 0.035 Uiso 1 1 calc GR . . . .
H15C H 0.9653 0.6480 0.2570 0.035 Uiso 1 1 calc GR . . . .
H1 H 0.505(6) 0.649(2) 0.520(3) 0.001(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.966(6) . ?
W1 N6 2.229(5) . ?
W1 N1 1.812(5) . ?
W1 N4 2.206(5) . ?
W1 N2 2.278(4) . ?
W1 C2 2.008(6) . ?
Re1 C1 1.893(6) . ?
Re1 C3 1.908(6) . ?
Re1 C4 1.895(7) . ?
Re1 C23 2.316(5) . ?
Re1 C22 2.310(6) . ?
Re1 C24 2.338(6) . ?
Re1 C21 2.298(6) . ?
Re1 C20 2.308(6) . ?
Cl2 C25 1.760(7) . ?
Cl1 C25 1.743(7) . ?
O2 C2 1.182(7) . ?
N6 N7 1.384(6) . ?
N6 C16 1.344(7) . ?
O3 C3 1.148(7) . ?
O1 N1 1.200(6) . ?
N7 C18 1.346(7) . ?
N7 B1 1.542(8) . ?
N4 N5 1.382(6) . ?
N4 C11 1.347(7) . ?
N2 N3 1.375(6) . ?
N2 C6 1.338(7) . ?
N5 C13 1.349(7) . ?
N5 B1 1.530(9) . ?
O4 C4 1.158(8) . ?
N3 C8 1.329(7) . ?
N3 B1 1.564(8) . ?
C16 C17 1.382(8) . ?
C16 C15 1.545(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(9) . ?
C23 C24 1.396(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.401(9) . ?
C11 C10 1.472(8) . ?
C11 C12 1.400(8) . ?
C24 H24 0.9300 . ?
C24 C20 1.411(9) . ?
C6 C7 1.406(8) . ?
C6 C5 1.494(8) . ?
C18 C17 1.366(8) . ?
C18 C19 1.506(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(8) . ?
C17 H17 0.9300 . ?
C8 C9 1.504(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.402(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.495(8) . ?
C20 H20 0.9300 . ?
C13 C12 1.367(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C12 H12 0.9300 . ?
B1 H1 1.07(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C1 W1 N6 96.6(2) . . ?
C1 W1 N4 99.82(19) . . ?
C1 W1 N2 178.1(2) . . ?
C1 W1 C2 83.6(2) . . ?
N6 W1 N2 81.62(16) . . ?
N1 W1 C1 86.1(2) . . ?
N1 W1 N6 177.0(2) . . ?
N1 W1 N4 98.04(19) . . ?
N1 W1 N2 95.63(19) . . ?
N1 W1 C2 85.9(2) . . ?
N4 W1 N6 82.65(17) . . ?
N4 W1 N2 80.83(16) . . ?
C2 W1 N6 93.2(2) . . ?
C2 W1 N4 174.9(2) . . ?
C2 W1 N2 95.6(2) . . ?
C1 Re1 C3 91.3(2) . . ?
C1 Re1 C4 92.1(2) . . ?
C1 Re1 C23 129.4(2) . . ?
C1 Re1 C22 98.9(2) . . ?
C1 Re1 C24 156.0(2) . . ?
C1 Re1 C21 98.1(2) . . ?
C1 Re1 C20 127.6(3) . . ?
C3 Re1 C23 139.1(2) . . ?
C3 Re1 C22 153.7(3) . . ?
C3 Re1 C24 105.6(2) . . ?
C3 Re1 C21 119.4(3) . . ?
C3 Re1 C20 95.8(2) . . ?
C4 Re1 C3 89.3(3) . . ?
C4 Re1 C23 92.9(2) . . ?
C4 Re1 C22 114.3(3) . . ?
C4 Re1 C24 104.8(2) . . ?
C4 Re1 C21 149.1(3) . . ?
C4 Re1 C20 139.6(3) . . ?
C23 Re1 C24 34.9(2) . . ?
C22 Re1 C23 35.1(2) . . ?
C22 Re1 C24 58.8(2) . . ?
C21 Re1 C23 58.4(2) . . ?
C21 Re1 C22 35.4(2) . . ?
C21 Re1 C24 58.9(2) . . ?
C21 Re1 C20 35.4(2) . . ?
C20 Re1 C23 58.2(2) . . ?
C20 Re1 C22 58.9(2) . . ?
C20 Re1 C24 35.3(2) . . ?
Re1 C1 W1 169.4(3) . . ?
N7 N6 W1 120.0(4) . . ?
C16 N6 W1 132.7(3) . . ?
C16 N6 N7 106.7(4) . . ?
N6 N7 B1 121.3(4) . . ?
C18 N7 N6 109.0(5) . . ?
C18 N7 B1 129.5(5) . . ?
O1 N1 W1 177.2(4) . . ?
N5 N4 W1 121.1(3) . . ?
C11 N4 W1 131.7(4) . . ?
C11 N4 N5 106.9(4) . . ?
N3 N2 W1 121.6(3) . . ?
C6 N2 W1 131.7(3) . . ?
C6 N2 N3 106.6(4) . . ?
O3 C3 Re1 177.7(5) . . ?
N4 N5 B1 120.9(4) . . ?
C13 N5 N4 109.2(5) . . ?
C13 N5 B1 129.8(5) . . ?
O2 C2 W1 174.3(5) . . ?
N2 N3 B1 118.3(4) . . ?
C8 N3 N2 110.0(4) . . ?
C8 N3 B1 131.7(5) . . ?
O4 C4 Re1 176.7(5) . . ?
N6 C16 C17 109.1(5) . . ?
N6 C16 C15 122.9(5) . . ?
C17 C16 C15 128.0(5) . . ?
Re1 C23 H23 120.9 . . ?
C22 C23 Re1 72.2(3) . . ?
C22 C23 H23 125.1 . . ?
C22 C23 C24 109.7(6) . . ?
C24 C23 Re1 73.4(3) . . ?
C24 C23 H23 125.1 . . ?
Re1 C22 H22 120.8 . . ?
C23 C22 Re1 72.7(3) . . ?
C23 C22 H22 126.4 . . ?
C23 C22 C21 107.2(6) . . ?
C21 C22 Re1 71.8(4) . . ?
C21 C22 H22 126.4 . . ?
N4 C11 C10 122.4(5) . . ?
N4 C11 C12 109.0(5) . . ?
C12 C11 C10 128.6(6) . . ?
Re1 C24 H24 122.2 . . ?
C23 C24 Re1 71.7(3) . . ?
C23 C24 H24 126.7 . . ?
C23 C24 C20 106.6(6) . . ?
C20 C24 Re1 71.2(3) . . ?
C20 C24 H24 126.7 . . ?
N2 C6 C7 108.8(5) . . ?
N2 C6 C5 123.2(5) . . ?
C7 C6 C5 128.0(6) . . ?
N7 C18 C17 108.0(5) . . ?
N7 C18 C19 122.5(6) . . ?
C17 C18 C19 129.4(6) . . ?
C6 C7 H7 127.0 . . ?
C8 C7 C6 106.1(6) . . ?
C8 C7 H7 127.0 . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.1(5) . . ?
C18 C17 H17 126.4 . . ?
N3 C8 C7 108.5(5) . . ?
N3 C8 C9 123.1(5) . . ?
C7 C8 C9 128.5(6) . . ?
Re1 C21 H21 120.5 . . ?
C22 C21 Re1 72.7(4) . . ?
C22 C21 H21 125.9 . . ?
C22 C21 C20 108.2(6) . . ?
C20 C21 Re1 72.7(4) . . ?
C20 C21 H21 125.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
Re1 C20 H20 120.5 . . ?
C24 C20 Re1 73.5(4) . . ?
C24 C20 H20 125.9 . . ?
C21 C20 Re1 71.9(4) . . ?
C21 C20 C24 108.3(6) . . ?
C21 C20 H20 125.9 . . ?
N5 C13 C14 123.4(6) . . ?
N5 C13 C12 108.5(5) . . ?
C12 C13 C14 128.1(6) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C12 H12 126.8 . . ?
C13 C12 C11 106.5(5) . . ?
C13 C12 H12 126.8 . . ?
N7 B1 N3 107.8(5) . . ?
N7 B1 H1 113(3) . . ?
N5 B1 N7 110.3(5) . . ?
N5 B1 N3 108.0(5) . . ?
N5 B1 H1 108(3) . . ?
N3 B1 H1 109(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl2 C25 H25A 109.1 . . ?
Cl2 C25 H25B 109.1 . . ?
Cl1 C25 Cl2 112.5(4) . . ?
Cl1 C25 H25A 109.1 . . ?
Cl1 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?


_ins_header                      
;
TITL LJW-223-3-a_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073   8.094264  21.866872  17.321973  90.0000  95.2214  90.0000
ZERR    4.00   0.000400   0.001042   0.000681   0.0000   0.0037   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O Cl W Re
UNIT 100.00 108.00 4.00 28.00 16.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.876
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1959090'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2019-10-13 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_audit_creation_date             2019-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 O4 Re2 Se'
_chemical_formula_sum            'C14 H10 O4 Re2 Se'
_chemical_formula_weight         693.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H10 O4 Re2 Se'
_chemical_oxdiff_usercomment     'benx/hex liq diff -20'
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'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.4306(5)
_cell_length_b                   7.9327(6)
_cell_length_c                   13.4641(11)
_cell_angle_alpha                103.629(6)
_cell_angle_beta                 95.575(6)
_cell_angle_gamma                104.678(6)
_cell_volume                     735.66(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3760
_cell_measurement_theta_min      4.3550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -8 -1 0.0162
-3 -8 -5 0.0141
-3 10 5 0.0103
10 -1 3 0.0215
-1 5 -18 0.0273
-8 -1 14 0.0500
-10 6 1 0.0317
4 7 -13 0.0142
4 -2 17 0.0206

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.029
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
9.0702 -7.6909 -1.4260 -0.0484 -0.2025 0.9781
-2.8761 -7.8718 -5.1282 -0.2333 -0.9724 0.0089
-2.6431 9.9035 4.5627 0.1989 0.8293 -0.5221
9.7848 -0.5071 2.6777 0.1356 0.5647 0.8141
-1.4596 4.7556 -18.2535 0.8742 -0.4169 -0.2489
-7.8720 -0.5196 13.7803 -0.7616 0.1000 -0.6403
-10.0309 5.8078 0.9739 -0.0444 -0.0135 -0.9989
4.2390 7.3860 -13.1927 0.9503 0.2816 0.1331
3.8172 -1.6975 16.5436 -0.6085 0.7121 0.3501

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  32.00   1.00  225.00    --   -8.38 -99.00-120.00   45
  2  ω    -46.00  37.00   1.00  225.00    --    8.77 -57.00  90.00   83
  3  ω    -32.00  83.00   1.00  225.00    --    8.77  19.00  90.00  115
  4  ω      2.00  48.00   1.00  225.00    --    8.77 -99.00-120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266794000
_diffrn_orient_matrix_UB_12      0.0448693000
_diffrn_orient_matrix_UB_13      -0.0383358000
_diffrn_orient_matrix_UB_21      0.0510349000
_diffrn_orient_matrix_UB_22      0.0792110000
_diffrn_orient_matrix_UB_23      0.0393978000
_diffrn_orient_matrix_UB_31      0.0818518000
_diffrn_orient_matrix_UB_32      -0.0304844000
_diffrn_orient_matrix_UB_33      -0.0008539000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2329
_reflns_number_total             2872
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.017
_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)+(0.0082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C5(H5), C8(H8), C9(H9), C6(H6), C10(H10), C11(H11),
 C12(H12), C7(H7)
;
_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
Re0A Re 0.51035(4) 0.17994(4) 0.27572(2) 0.01449(9) Uani 1 1 d . . . . .
Re1 Re 0.80749(4) 0.47534(4) 0.23580(2) 0.01403(9) Uani 1 1 d . . . . .
Se1 Se 0.48635(10) 0.48579(11) 0.27139(6) 0.01805(18) Uani 1 1 d . . . . .
O004 O 1.0401(8) 0.3128(9) 0.3664(5) 0.0343(16) Uani 1 1 d . . . . .
O2 O 0.6735(8) -0.0360(8) 0.1068(4) 0.0333(15) Uani 1 1 d . . . . .
O1 O 0.1622(8) 0.0592(8) 0.1077(5) 0.0341(15) Uani 1 1 d . . . . .
O3 O 0.9331(8) 0.8008(8) 0.4260(4) 0.0280(14) Uani 1 1 d . . . . .
C2 C 0.6175(11) 0.0554(12) 0.1703(7) 0.0231(19) Uani 1 1 d . . . . .
C1 C 0.2968(11) 0.1094(11) 0.1699(6) 0.0210(18) Uani 1 1 d . . . . .
C14 C 0.7260(11) 0.3611(11) 0.0579(6) 0.0218(19) Uani 1 1 d . . . . .
H14 H 0.621235 0.262549 0.027096 0.026 Uiso 1 1 calc R . . . .
C13 C 0.7321(11) 0.5451(12) 0.0818(6) 0.022(2) Uani 1 1 d . . . . .
H13 H 0.631284 0.590124 0.067646 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9472(10) 0.3720(12) 0.3187(6) 0.0219(19) Uani 1 1 d . . . . .
C5 C 0.3363(11) 0.0715(11) 0.3889(6) 0.0217(19) Uani 1 1 d . . . . .
H5 H 0.205253 0.033601 0.373407 0.026 Uiso 1 1 calc R . . . .
C3 C 0.8831(11) 0.6739(13) 0.3550(6) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.6390(10) 0.2507(12) 0.4506(5) 0.0206(19) Uani 1 1 d . . . . .
H8 H 0.742491 0.349623 0.482987 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4480(11) 0.2475(12) 0.4450(6) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.402964 0.344380 0.473258 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4570(12) -0.0369(13) 0.3603(6) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.420644 -0.158704 0.323973 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9109(12) 0.3557(13) 0.0902(6) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.949505 0.251339 0.083127 0.031 Uiso 1 1 calc R . . . .
C11 C 1.0250(12) 0.5306(15) 0.1339(7) 0.035(2) Uani 1 1 d . . . . .
H11 H 1.152762 0.563796 0.161066 0.042 Uiso 1 1 calc R . . . .
C12 C 0.9147(11) 0.6489(12) 0.1302(6) 0.0244(19) Uani 1 1 d . . . . .
H12 H 0.955609 0.774332 0.155428 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6446(12) 0.0760(13) 0.3979(6) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.753459 0.040599 0.389211 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re0A Re1 2.9761(5) . ?
Re0A Se1 2.4911(9) . ?
Re0A C2 1.893(8) . ?
Re0A C1 1.896(8) . ?
Re0A C5 2.274(8) . ?
Re0A C8 2.332(7) . ?
Re0A C9 2.335(7) . ?
Re0A C6 2.254(8) . ?
Re0A C7 2.262(7) . ?
Re1 Se1 2.4970(8) . ?
Re1 C14 2.311(7) . ?
Re1 C13 2.322(7) . ?
Re1 C4 1.907(8) . ?
Re1 C3 1.886(9) . ?
Re1 C10 2.263(7) . ?
Re1 C11 2.245(8) . ?
Re1 C12 2.267(8) . ?
O004 C4 1.153(8) . ?
O2 C2 1.165(9) . ?
O1 C1 1.158(9) . ?
O3 C3 1.164(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.407(11) . ?
C14 C10 1.415(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.398(11) . ?
C5 H5 0.9300 . ?
C5 C9 1.415(12) . ?
C5 C6 1.412(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(10) . ?
C8 C7 1.414(12) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.421(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(11) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Re0A Re1 53.46(2) . . ?
C2 Re0A Re1 76.8(3) . . ?
C2 Re0A Se1 118.0(2) . . ?
C2 Re0A C1 83.6(3) . . ?
C2 Re0A C5 129.2(3) . . ?
C2 Re0A C8 121.8(3) . . ?
C2 Re0A C9 151.6(3) . . ?
C2 Re0A C6 95.9(3) . . ?
C2 Re0A C7 92.6(3) . . ?
C1 Re0A Re1 109.2(2) . . ?
C1 Re0A Se1 81.1(2) . . ?
C1 Re0A C5 92.6(3) . . ?
C1 Re0A C8 150.0(3) . . ?
C1 Re0A C9 115.3(3) . . ?
C1 Re0A C6 104.7(3) . . ?
C1 Re0A C7 140.8(4) . . ?
C5 Re0A Re1 148.7(2) . . ?
C5 Re0A Se1 111.24(19) . . ?
C5 Re0A C8 59.5(3) . . ?
C5 Re0A C9 35.7(3) . . ?
C8 Re0A Re1 93.3(2) . . ?
C8 Re0A Se1 97.9(2) . . ?
C8 Re0A C9 35.1(2) . . ?
C9 Re0A Re1 113.0(2) . . ?
C9 Re0A Se1 87.0(2) . . ?
C6 Re0A Re1 144.1(2) . . ?
C6 Re0A Se1 146.1(2) . . ?
C6 Re0A C5 36.3(3) . . ?
C6 Re0A C8 60.4(3) . . ?
C6 Re0A C9 60.0(3) . . ?
C6 Re0A C7 36.7(3) . . ?
C7 Re0A Re1 107.8(2) . . ?
C7 Re0A Se1 133.0(3) . . ?
C7 Re0A C5 60.1(3) . . ?
C7 Re0A C8 35.8(3) . . ?
C7 Re0A C9 59.3(3) . . ?
Se1 Re1 Re0A 53.28(2) . . ?
C14 Re1 Re0A 93.2(2) . . ?
C14 Re1 Se1 96.88(19) . . ?
C14 Re1 C13 35.3(3) . . ?
C13 Re1 Re0A 114.1(2) . . ?
C13 Re1 Se1 87.44(18) . . ?
C4 Re1 Re0A 76.8(3) . . ?
C4 Re1 Se1 118.2(2) . . ?
C4 Re1 C14 122.4(3) . . ?
C4 Re1 C13 151.5(3) . . ?
C4 Re1 C10 92.9(3) . . ?
C4 Re1 C11 95.5(3) . . ?
C4 Re1 C12 128.1(3) . . ?
C3 Re1 Re0A 109.3(2) . . ?
C3 Re1 Se1 82.2(2) . . ?
C3 Re1 C14 150.3(3) . . ?
C3 Re1 C13 115.2(3) . . ?
C3 Re1 C4 82.7(3) . . ?
C3 Re1 C10 140.8(4) . . ?
C3 Re1 C11 105.7(4) . . ?
C3 Re1 C12 92.9(3) . . ?
C10 Re1 Re0A 107.5(3) . . ?
C10 Re1 Se1 132.1(2) . . ?
C10 Re1 C14 36.0(3) . . ?
C10 Re1 C13 59.0(3) . . ?
C10 Re1 C12 59.7(3) . . ?
C11 Re1 Re0A 142.8(3) . . ?
C11 Re1 Se1 146.3(2) . . ?
C11 Re1 C14 60.0(3) . . ?
C11 Re1 C13 59.3(3) . . ?
C11 Re1 C10 35.7(3) . . ?
C11 Re1 C12 36.1(3) . . ?
C12 Re1 Re0A 149.5(2) . . ?
C12 Re1 Se1 112.28(18) . . ?
C12 Re1 C14 59.7(3) . . ?
C12 Re1 C13 35.4(3) . . ?
Re0A Se1 Re1 73.26(2) . . ?
O2 C2 Re0A 173.7(7) . . ?
O1 C1 Re0A 176.4(7) . . ?
Re1 C14 H14 122.0 . . ?
C13 C14 Re1 72.8(4) . . ?
C13 C14 H14 126.8 . . ?
C13 C14 C10 106.3(8) . . ?
C10 C14 Re1 70.1(4) . . ?
C10 C14 H14 126.8 . . ?
Re1 C13 H13 123.9 . . ?
C14 C13 Re1 71.9(4) . . ?
C14 C13 H13 125.6 . . ?
C12 C13 Re1 70.1(4) . . ?
C12 C13 C14 108.7(6) . . ?
C12 C13 H13 125.6 . . ?
O004 C4 Re1 176.3(7) . . ?
Re0A C5 H5 120.5 . . ?
C9 C5 Re0A 74.5(5) . . ?
C9 C5 H5 125.7 . . ?
C6 C5 Re0A 71.1(5) . . ?
C6 C5 H5 125.7 . . ?
C6 C5 C9 108.6(7) . . ?
O3 C3 Re1 177.1(7) . . ?
Re0A C8 H8 123.4 . . ?
C9 C8 Re0A 72.5(4) . . ?
C9 C8 H8 126.3 . . ?
C9 C8 C7 107.4(8) . . ?
C7 C8 Re0A 69.4(4) . . ?
C7 C8 H8 126.3 . . ?
Re0A C9 H9 123.6 . . ?
C5 C9 Re0A 69.8(4) . . ?
C5 C9 H9 125.9 . . ?
C8 C9 Re0A 72.4(4) . . ?
C8 C9 C5 108.3(7) . . ?
C8 C9 H9 125.9 . . ?
Re0A C6 H6 120.6 . . ?
C5 C6 Re0A 72.6(5) . . ?
C5 C6 H6 126.6 . . ?
C5 C6 C7 106.7(8) . . ?
C7 C6 Re0A 72.0(5) . . ?
C7 C6 H6 126.6 . . ?
Re1 C10 H10 120.9 . . ?
C14 C10 Re1 73.9(4) . . ?
C14 C10 H10 125.5 . . ?
C11 C10 Re1 71.4(5) . . ?
C11 C10 C14 109.0(7) . . ?
C11 C10 H10 125.5 . . ?
Re1 C11 H11 120.2 . . ?
C10 C11 Re1 72.8(5) . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.1(7) . . ?
C12 C11 Re1 72.8(5) . . ?
C12 C11 H11 125.9 . . ?
Re1 C12 H12 120.2 . . ?
C13 C12 Re1 74.4(5) . . ?
C13 C12 C11 107.8(8) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 Re1 71.1(5) . . ?
C11 C12 H12 126.1 . . ?
Re0A C7 H7 120.1 . . ?
C8 C7 Re0A 74.8(4) . . ?
C8 C7 C6 109.0(7) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 Re0A 71.3(4) . . ?
C6 C7 H7 125.5 . . ?


_ins_header                      
;
TITL LJW-223-green-3_scale in P1 
REM P1 (#1 in standard setting)
CELL 0.71073   7.430555   7.932695  13.464079 103.6285  95.5750 104.6780
ZERR    2.00   0.000455   0.000552   0.001082   0.0064   0.0059   0.0057
LATT -1
SFAC C H O Se Re
UNIT 28.00 20.00 8.00 2.00 4.00
TREF
HKLF 4
END
;
_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.865

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
