# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_j19010_refinalised
_database_code_depnum_ccdc_archive 'CCDC 1979241'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

_shelx_SHELXL_version_number      2018/3

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

_publ_contact_author_address      'University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh, EH9 3FJ' 
_publ_contact_author_email        'jason.love@ed.ac.uk, Stephen.Thomas@ed.ac.uk'
_publ_contact_author_name         'Liam J. Donnelly, Simon Parsons, Gary S. Nichol, Stephen P. Thomas* and Jason B. Love*'
_publ_contact_author_fax          ?
_publ_contact_author_phone        ?
_publ_requested_journal           ?
_publ_section_title               'Synthesis and Structures of Anionic Rhenium Boryl Polyhydrides and their Catalysis'
_publ_section_abstract            'The anionic rhenium boryl hydride complex, [ReH7(Bpin)3]-, has been synthesized by exhaustive deoxygenation of perrhenate (ReO4-) with HBpin. X-ray diffraction, NMR and IR spectroscopy analysis supports its structure as a polyhydridic Re centre with trigonal planar geometry with respect to the boryl ligands. This complex was applied in the catalytic hydroboration N-heteroaromatic substrates using [NR4][ReO4] as a precatalyst and in the stoichiometric C-H borylation of arenes. The reactivity of  [ReH7(Bpin)3]- was further explored through reactions with 9-BBN or PPh3 to produce the corresponding derivatized complexes. This work represent the first example for the synthesis of Re compounds bearing boron-centred ligands in the Re(III), Re(V) and Re(VII) oxidation states.'

;
_chemical_name_common            ?
_chemical_name_systematic        '[ReH8BBN4][K(18c6)(DME)]'
_chemical_formula_moiety         'C32 H64 B4 Re, C16 H34.03 K O8'
_chemical_formula_sum            'C48 H98.03 B4 K O8 Re'
_chemical_formula_weight         1071.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re1 B4 C100 K1 O10 H100'
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'
K K 0.2009 0.2494 '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'

_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                   11.2627(2)
_cell_length_b                   15.9727(3)
_cell_length_c                   16.0123(2)
_cell_angle_alpha                96.7140(10)
_cell_angle_beta                 91.2900(10)
_cell_angle_gamma                102.351(2)
_cell_volume                     2791.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39271
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      30.3910
_cell_measurement_theta_min      3.6110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (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_absorpt_special_details   ?
_exptl_crystal_colour            'Clear Red'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -5 -20 0.1979
-13 10 -12 0.0938
13 -10 12 0.0938
9 15 -6 0.0860
-9 -15 6 0.0860
9 12 10 0.0918
-6 -12 17 0.1291
0 -4 23 0.1508
-9 -14 -4 0.0695
-7 -10 -14 0.1160
-12 11 12 0.1313
14 -13 -7 0.0879
-1 22 1 0.0693
-2 22 -4 0.0724
1 -22 -1 0.0116
-7 17 11 0.1110
-9 20 -8 0.0731
3 -22 2 0.0115

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.083
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.4377 -5.0832 -20.0261 -0.1455 0.4930 -0.8578
-13.0435 9.7061 -11.6682 0.2307 -0.7759 -0.5871
13.0435 -9.7061 11.6682 -0.2307 0.7759 0.5871
9.0552 14.9638 -6.2044 -0.9919 0.0255 -0.1247
-9.0552 -14.9638 6.2044 0.9919 -0.0255 0.1247
8.5330 11.8673 9.7140 -0.8258 0.0209 0.5635
-6.0693 -11.8930 17.2056 0.7557 -0.0199 0.6546
-0.3837 -3.8228 22.5404 0.1975 -0.0058 0.9803
-9.2984 -13.8881 -3.9049 0.9465 -0.0242 -0.3217
-7.4637 -9.6094 -13.8812 0.6848 -0.0172 -0.7285
-11.7991 11.1438 12.2658 0.1583 -0.8546 0.4946
13.5894 -12.6735 -6.9826 -0.1766 0.9517 -0.2513
-1.4187 22.0701 0.7682 -0.7541 -0.6444 0.1270
-1.7411 22.3636 -3.8951 -0.7576 -0.6476 -0.0817
1.3784 -21.9768 -1.2918 0.7516 0.6423 -0.1502
-7.2208 17.2787 11.0230 -0.2868 -0.8117 0.5089
-9.2128 19.6501 -8.0443 -0.3131 -0.8849 -0.3448
3.2446 -22.4920 1.5733 0.6880 0.7256 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73081
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_temperature      220.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -39.00   1.00   15.00    --  -24.15-178.00 -90.00   65
  2  ω      2.00  96.00   1.00   15.00    --   25.71  57.00 -90.00   94
  3  ω     -7.00  39.00   1.00   15.00    --   25.71  77.00 120.00   46
  4  ω     -7.00  39.00   1.00   15.00    --   25.71  77.00   0.00   46
  5  ω    -41.00 101.00   1.00   15.00    --   25.71  19.00  90.00  142
  6  ω    -20.00  71.00   1.00   15.00    --   25.71 -99.00-120.00   91
  7  ω    -45.00  49.00   1.00   15.00    --   25.71 -57.00 120.00   94
  8  ω    -39.00   9.00   1.00   15.00    --  -24.15 -77.00  30.00   48
  9  ω    -57.00  39.00   1.00   15.00    --  -24.15  77.00  30.00   96
 10  ω     35.00 108.00   1.00   15.00    --   25.71-178.00 150.00   73
 11  ω    -45.00  49.00   1.00   15.00    --   25.71 -57.00 -90.00   94
 12  ω     -7.00  39.00   1.00   15.00    --   25.71  77.00-120.00   46
 13  ω      2.00  96.00   1.00   15.00    --   25.71  57.00-180.00   94
 14  ω     -7.00  39.00   1.00   15.00    --   25.71  77.00  30.00   46
 15  ω     -7.00  39.00   1.00   15.00    --   25.71  77.00 -60.00   46
 16  ω    -20.00  15.00   1.00   15.00    --   25.71 -99.00  90.00   35
 17  ω      2.00  96.00   1.00   15.00    --   25.71  57.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0468719000
_diffrn_orient_matrix_UB_12      -0.0372368000
_diffrn_orient_matrix_UB_13      0.0016483000
_diffrn_orient_matrix_UB_21      0.0434967000
_diffrn_orient_matrix_UB_22      -0.0262642000
_diffrn_orient_matrix_UB_23      -0.0039702000
_diffrn_orient_matrix_UB_31      0.0087993000
_diffrn_orient_matrix_UB_32      0.0047725000
_diffrn_orient_matrix_UB_33      0.0444494000
_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                14293
_reflns_number_total             15734
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         15734
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+0.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0461

_refine_special_details          
;

A molecule of DME coordinated to K1 (C(63), O(7), C(64), C(65), C(65A), 
O(8), O(8A), C(67)) was positionally disordered over two positions. 
As a result, C (65) was split and refined with an occupany ratio of 0.734:0.266, O(8) 
was split and refined with an occupancy ratio of 0.720:0.280.

The hydrides in the anion were placed in positions based on the difference 
synthesis and refined with free uiso.

Bond lengths between C(65), C(64) and C(65A) were restrained to be equal within
the standard uncertainty of 0.02 through the use of SADI command.

;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.43424(2) 0.72546(2) 0.25407(2) 0.02168(2) Uani 1 1 d . . . . .
H1A H 0.5146(18) 0.6549(13) 0.2944(12) 0.038(5) Uiso 1 1 d . . . . .
H1B H 0.5738(18) 0.7248(13) 0.2108(12) 0.037(5) Uiso 1 1 d . . . . .
H2A H 0.4506(18) 0.7508(13) 0.3628(12) 0.037(5) Uiso 1 1 d . . . . .
H2B H 0.3011(18) 0.7303(14) 0.3026(13) 0.044(6) Uiso 1 1 d . . . . .
H3A H 0.5167(19) 0.8330(14) 0.2708(13) 0.046(6) Uiso 1 1 d . . . . .
H3B H 0.3646(18) 0.7995(14) 0.2108(12) 0.041(6) Uiso 1 1 d . . . . .
H4A H 0.4123(17) 0.6924(13) 0.1476(11) 0.033(5) Uiso 1 1 d . . . . .
H4B H 0.3467(19) 0.6264(14) 0.2350(13) 0.048(6) Uiso 1 1 d . . . . .
C11 C 0.71674(17) 0.74149(13) 0.33287(11) 0.0352(4) Uani 1 1 d . . . . .
H11 H 0.680376 0.786176 0.364244 0.042 Uiso 1 1 calc R . . . .
C12 C 0.8262(2) 0.78671(15) 0.28676(16) 0.0514(6) Uani 1 1 d . . . . .
H12A H 0.801224 0.831499 0.257963 0.062 Uiso 1 1 calc R . . . .
H12B H 0.890782 0.815703 0.328913 0.062 Uiso 1 1 calc R . . . .
C13 C 0.8791(2) 0.72826(17) 0.22229(17) 0.0591(7) Uani 1 1 d . . . . .
H13A H 0.930458 0.764319 0.185713 0.071 Uiso 1 1 calc R . . . .
H13B H 0.931350 0.698523 0.252173 0.071 Uiso 1 1 calc R . . . .
C14 C 0.7842(2) 0.66125(17) 0.16782(14) 0.0514(6) Uani 1 1 d . . . . .
H14A H 0.824724 0.618659 0.138390 0.062 Uiso 1 1 calc R . . . .
H14B H 0.750394 0.689886 0.125014 0.062 Uiso 1 1 calc R . . . .
C15 C 0.67832(17) 0.61297(13) 0.21505(11) 0.0338(4) Uani 1 1 d . . . . .
H15 H 0.617449 0.575903 0.173324 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7187(2) 0.55637(14) 0.27642(15) 0.0483(5) Uani 1 1 d . . . . .
H16A H 0.645945 0.518217 0.294081 0.058 Uiso 1 1 calc R . . . .
H16B H 0.767177 0.519657 0.246027 0.058 Uiso 1 1 calc R . . . .
C17 C 0.7926(2) 0.60417(17) 0.35492(15) 0.0561(6) Uani 1 1 d . . . . .
H17A H 0.791395 0.563798 0.396664 0.067 Uiso 1 1 calc R . . . .
H17B H 0.877286 0.623363 0.340317 0.067 Uiso 1 1 calc R . . . .
C18 C 0.7479(2) 0.68182(17) 0.39467(13) 0.0499(6) Uani 1 1 d . . . . .
H18A H 0.810527 0.715792 0.435925 0.060 Uiso 1 1 calc R . . . .
H18B H 0.675140 0.661255 0.425343 0.060 Uiso 1 1 calc R . . . .
C21 C 0.31230(18) 0.82669(13) 0.43305(11) 0.0358(4) Uani 1 1 d . . . . .
H21 H 0.347173 0.878024 0.405257 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3764(2) 0.83637(16) 0.52084(13) 0.0542(6) Uani 1 1 d . . . . .
H22A H 0.464447 0.851971 0.514495 0.065 Uiso 1 1 calc R . . . .
H22B H 0.353883 0.884691 0.555669 0.065 Uiso 1 1 calc R . . . .
C23 C 0.3493(2) 0.75774(18) 0.56818(13) 0.0578(7) Uani 1 1 d . . . . .
H23A H 0.269089 0.753650 0.591950 0.069 Uiso 1 1 calc R . . . .
H23B H 0.409575 0.766050 0.615177 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3506(2) 0.67274(17) 0.51391(13) 0.0526(6) Uani 1 1 d . . . . .
H24A H 0.311863 0.624960 0.544145 0.063 Uiso 1 1 calc R . . . .
H24B H 0.435373 0.668568 0.506751 0.063 Uiso 1 1 calc R . . . .
C25 C 0.28611(18) 0.66131(13) 0.42639(11) 0.0361(4) Uani 1 1 d . . . . .
H25 H 0.301959 0.608755 0.393405 0.043 Uiso 1 1 calc R . . . .
C26 C 0.14733(19) 0.65396(15) 0.42757(14) 0.0482(5) Uani 1 1 d . . . . .
H26A H 0.113203 0.637989 0.369625 0.058 Uiso 1 1 calc R . . . .
H26B H 0.112634 0.606640 0.459608 0.058 Uiso 1 1 calc R . . . .
C27 C 0.1060(2) 0.73437(17) 0.46462(16) 0.0555(6) Uani 1 1 d . . . . .
H27A H 0.115771 0.739808 0.526116 0.067 Uiso 1 1 calc R . . . .
H27B H 0.019080 0.727042 0.449945 0.067 Uiso 1 1 calc R . . . .
C28 C 0.1746(2) 0.81765(16) 0.43485(15) 0.0524(6) Uani 1 1 d . . . . .
H28A H 0.157871 0.866672 0.471943 0.063 Uiso 1 1 calc R . . . .
H28B H 0.142934 0.820906 0.378080 0.063 Uiso 1 1 calc R . . . .
C31 C 0.4090(2) 0.94689(13) 0.25212(12) 0.0399(5) Uani 1 1 d . . . . .
H31 H 0.367506 0.936952 0.305051 0.048 Uiso 1 1 calc R . . . .
C32 C 0.5209(3) 1.02200(15) 0.27144(15) 0.0600(7) Uani 1 1 d . . . . .
H32A H 0.492302 1.075214 0.287153 0.072 Uiso 1 1 calc R . . . .
H32B H 0.566734 1.011468 0.320448 0.072 Uiso 1 1 calc R . . . .
C33 C 0.6070(3) 1.03667(17) 0.20073(19) 0.0702(8) Uani 1 1 d . . . . .
H33A H 0.684853 1.072358 0.224625 0.084 Uiso 1 1 calc R . . . .
H33B H 0.573626 1.069641 0.161686 0.084 Uiso 1 1 calc R . . . .
C34 C 0.6312(2) 0.95579(15) 0.15102(16) 0.0514(6) Uani 1 1 d . . . . .
H34A H 0.693446 0.936008 0.182470 0.062 Uiso 1 1 calc R . . . .
H34B H 0.665187 0.971071 0.097619 0.062 Uiso 1 1 calc R . . . .
C35 C 0.52127(17) 0.88061(12) 0.13161(11) 0.0318(4) Uani 1 1 d . . . . .
H35 H 0.550582 0.828631 0.109179 0.038 Uiso 1 1 calc R . . . .
C36 C 0.4276(2) 0.89595(14) 0.06752(12) 0.0420(5) Uani 1 1 d . . . . .
H36A H 0.469243 0.910983 0.016475 0.050 Uiso 1 1 calc R . . . .
H36B H 0.367448 0.841773 0.052204 0.050 Uiso 1 1 calc R . . . .
C37 C 0.3612(2) 0.96601(15) 0.09733(13) 0.0480(5) Uani 1 1 d . . . . .
H37A H 0.290977 0.961434 0.058473 0.058 Uiso 1 1 calc R . . . .
H37B H 0.415600 1.022341 0.094775 0.058 Uiso 1 1 calc R . . . .
C38 C 0.3167(2) 0.96283(16) 0.18659(14) 0.0496(6) Uani 1 1 d . . . . .
H38A H 0.243043 0.916951 0.184858 0.060 Uiso 1 1 calc R . . . .
H38B H 0.294075 1.017647 0.205512 0.060 Uiso 1 1 calc R . . . .
C41 C 0.35832(17) 0.53741(12) 0.10218(11) 0.0326(4) Uani 1 1 d . . . . .
H41 H 0.439062 0.531047 0.122804 0.039 Uiso 1 1 calc R . . . .
C42 C 0.3646(2) 0.55010(17) 0.00885(12) 0.0511(6) Uani 1 1 d . . . . .
H42A H 0.436320 0.595409 0.002093 0.061 Uiso 1 1 calc R . . . .
H42B H 0.376179 0.496508 -0.023122 0.061 Uiso 1 1 calc R . . . .
C43 C 0.2535(2) 0.57437(17) -0.02937(13) 0.0560(6) Uani 1 1 d . . . . .
H43A H 0.275491 0.597233 -0.082457 0.067 Uiso 1 1 calc R . . . .
H43B H 0.189666 0.521824 -0.042710 0.067 Uiso 1 1 calc R . . . .
C44 C 0.2019(2) 0.64028(15) 0.02595(14) 0.0494(6) Uani 1 1 d . . . . .
H44A H 0.119274 0.638440 0.004031 0.059 Uiso 1 1 calc R . . . .
H44B H 0.251030 0.697839 0.020830 0.059 Uiso 1 1 calc R . . . .
C45 C 0.19629(17) 0.62897(13) 0.12036(12) 0.0362(4) Uani 1 1 d . . . . .
H45 H 0.176139 0.681075 0.151376 0.043 Uiso 1 1 calc R . . . .
C46 C 0.10282(19) 0.54946(16) 0.13925(16) 0.0537(6) Uani 1 1 d . . . . .
H46A H 0.097466 0.551568 0.200432 0.064 Uiso 1 1 calc R . . . .
H46B H 0.022974 0.552625 0.115850 0.064 Uiso 1 1 calc R . . . .
C47 C 0.1299(2) 0.46333(15) 0.10489(17) 0.0555(6) Uani 1 1 d . . . . .
H47A H 0.109625 0.452659 0.044195 0.067 Uiso 1 1 calc R . . . .
H47B H 0.077477 0.417490 0.131169 0.067 Uiso 1 1 calc R . . . .
C48 C 0.2623(2) 0.45834(14) 0.12003(15) 0.0492(5) Uani 1 1 d . . . . .
H48A H 0.276780 0.407447 0.084744 0.059 Uiso 1 1 calc R . . . .
H48B H 0.274242 0.449388 0.178876 0.059 Uiso 1 1 calc R . . . .
B1 B 0.61737(18) 0.68419(14) 0.26470(12) 0.0269(4) Uani 1 1 d . . . . .
B2 B 0.34015(18) 0.74304(14) 0.37888(12) 0.0285(4) Uani 1 1 d . . . . .
B3 B 0.45421(18) 0.86185(13) 0.21716(12) 0.0274(4) Uani 1 1 d . . . . .
B4 B 0.32835(18) 0.62166(13) 0.15275(11) 0.0254(4) Uani 1 1 d . . . . .
K1 K 0.14210(4) 0.26336(3) 0.22620(3) 0.04038(10) Uani 1 1 d . . . . .
O1 O 0.33046(15) 0.24515(11) 0.11923(11) 0.0580(4) Uani 1 1 d . . . . .
O2 O 0.08592(17) 0.17376(11) 0.06071(9) 0.0577(4) Uani 1 1 d . . . . .
O3 O -0.08605(14) 0.25441(10) 0.13943(10) 0.0487(4) Uani 1 1 d . . . . .
O4 O -0.03894(13) 0.34135(10) 0.30259(9) 0.0454(3) Uani 1 1 d . . . . .
O5 O 0.20772(14) 0.40834(10) 0.35238(8) 0.0483(4) Uani 1 1 d . . . . .
O6 O 0.39119(14) 0.33417(12) 0.27958(11) 0.0562(4) Uani 1 1 d . . . . .
O7 O 0.17687(19) 0.17084(16) 0.36814(13) 0.0837(6) Uani 1 1 d . . . . .
C51 C 0.4778(2) 0.3325(2) 0.2167(2) 0.0729(8) Uani 1 1 d . . . . .
H51A H 0.558995 0.338685 0.243183 0.087 Uiso 1 1 calc R . . . .
H51B H 0.479590 0.380647 0.183715 0.087 Uiso 1 1 calc R . . . .
C52 C 0.4441(2) 0.2497(2) 0.1611(2) 0.0774(9) Uani 1 1 d . . . . .
H52A H 0.506282 0.246075 0.119812 0.093 Uiso 1 1 calc R . . . .
H52B H 0.438425 0.201425 0.194375 0.093 Uiso 1 1 calc R . . . .
C53 C 0.2951(3) 0.1725(2) 0.05761(19) 0.0771(9) Uani 1 1 d . . . . .
H53A H 0.277256 0.119607 0.084812 0.093 Uiso 1 1 calc R . . . .
H53B H 0.361485 0.168912 0.019731 0.093 Uiso 1 1 calc R . . . .
C54 C 0.1855(3) 0.1806(2) 0.00891(16) 0.0799(9) Uani 1 1 d . . . . .
H54A H 0.200580 0.236514 -0.012935 0.096 Uiso 1 1 calc R . . . .
H54B H 0.167370 0.134970 -0.039038 0.096 Uiso 1 1 calc R . . . .
C55 C -0.0237(3) 0.1825(2) 0.01910(16) 0.0752(9) Uani 1 1 d . . . . .
H55A H -0.048976 0.135250 -0.026788 0.090 Uiso 1 1 calc R . . . .
H55B H -0.009318 0.237193 -0.005130 0.090 Uiso 1 1 calc R . . . .
C56 C -0.1200(3) 0.18072(18) 0.07955(18) 0.0673(8) Uani 1 1 d . . . . .
H56A H -0.197361 0.180769 0.050368 0.081 Uiso 1 1 calc R . . . .
H56B H -0.130094 0.128319 0.107360 0.081 Uiso 1 1 calc R . . . .
C57 C -0.1792(2) 0.26347(17) 0.19602(17) 0.0579(7) Uani 1 1 d . . . . .
H57A H -0.193876 0.215267 0.229845 0.069 Uiso 1 1 calc R . . . .
H57B H -0.254968 0.262780 0.164406 0.069 Uiso 1 1 calc R . . . .
C58 C -0.1406(2) 0.34598(16) 0.25153(16) 0.0527(6) Uani 1 1 d . . . . .
H58A H -0.118971 0.393776 0.217613 0.063 Uiso 1 1 calc R . . . .
H58B H -0.207237 0.356271 0.286838 0.063 Uiso 1 1 calc R . . . .
C59 C 0.0035(2) 0.41904(16) 0.35786(14) 0.0555(6) Uani 1 1 d . . . . .
H59A H -0.060408 0.429390 0.395771 0.067 Uiso 1 1 calc R . . . .
H59B H 0.024469 0.468008 0.325337 0.067 Uiso 1 1 calc R . . . .
C60 C 0.1124(2) 0.41068(17) 0.40742(13) 0.0567(6) Uani 1 1 d . . . . .
H60A H 0.136038 0.459870 0.451578 0.068 Uiso 1 1 calc R . . . .
H60B H 0.094299 0.357588 0.434251 0.068 Uiso 1 1 calc R . . . .
C61 C 0.3196(2) 0.40983(18) 0.39628(15) 0.0605(7) Uani 1 1 d . . . . .
H61A H 0.312000 0.358299 0.425214 0.073 Uiso 1 1 calc R . . . .
H61B H 0.340212 0.460894 0.438565 0.073 Uiso 1 1 calc R . . . .
C62 C 0.4164(2) 0.41209(18) 0.33512(16) 0.0622(7) Uani 1 1 d . . . . .
H62A H 0.419789 0.461222 0.303199 0.075 Uiso 1 1 calc R . . . .
H62B H 0.495483 0.419039 0.364988 0.075 Uiso 1 1 calc R . . . .
C63 C 0.2855(3) 0.1576(2) 0.4040(2) 0.0905(10) Uani 1 1 d . . . . .
H63A H 0.298814 0.101765 0.380391 0.136 Uiso 1 1 calc GR . . . .
H63B H 0.279398 0.159068 0.464476 0.136 Uiso 1 1 calc GR . . . .
H63C H 0.353033 0.202672 0.391896 0.136 Uiso 1 1 calc GR . . . .
C64 C 0.0759(4) 0.1077(4) 0.3859(3) 0.1234(17) Uani 1 1 d D . . . .
H64A H 0.060847 0.116737 0.446014 0.148 Uiso 0.734(13) 1 calc R . P A 1
H64B H 0.094407 0.050387 0.373697 0.148 Uiso 0.734(13) 1 calc R . P A 1
H64C H 0.103216 0.073149 0.426173 0.148 Uiso 0.266(13) 1 calc R . P A 2
H64D H 0.016888 0.137150 0.413775 0.148 Uiso 0.266(13) 1 calc R . P A 2
C66 C -0.0090(3) 0.0171(3) 0.2025(3) 0.1057(14) Uani 1 1 d . . . . .
H66A H 0.012552 0.025062 0.145183 0.159 Uiso 0.734(13) 1 calc GR . P A 1
H66B H -0.086256 -0.023972 0.201701 0.159 Uiso 0.734(13) 1 calc GR . P A 1
H66C H 0.053526 -0.004679 0.230212 0.159 Uiso 0.734(13) 1 calc GR . P A 1
H66D H -0.032993 0.027081 0.146566 0.159 Uiso 0.28(3) 1 calc GR . P B 2
H66E H -0.078991 -0.014631 0.228238 0.159 Uiso 0.28(3) 1 calc GR . P B 2
H66F H 0.053785 -0.016153 0.198466 0.159 Uiso 0.28(3) 1 calc GR . P B 2
O8 O -0.0196(8) 0.1025(4) 0.2497(4) 0.0640(15) Uani 0.72(3) 1 d . . P A 1
C65 C -0.0315(4) 0.1103(5) 0.3377(4) 0.085(2) Uani 0.734(13) 1 d D . P A 1
H65A H -0.097640 0.063519 0.350609 0.101 Uiso 0.734(13) 1 calc R . P A 1
H65B H -0.055136 0.165015 0.355515 0.101 Uiso 0.734(13) 1 calc R . P A 1
O8A O 0.027(2) 0.0812(13) 0.2423(7) 0.065(5) Uani 0.28(3) 1 d . . P A 2
C65A C 0.019(2) 0.0543(12) 0.3207(8) 0.116(10) Uani 0.266(13) 1 d D . P A 2
H65C H -0.067455 0.039058 0.332299 0.139 Uiso 0.266(13) 1 calc R . P A 2
H65D H 0.049686 0.001070 0.318033 0.139 Uiso 0.266(13) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 B1 2.304(2) . ?
Re1 B2 2.2993(19) . ?
Re1 B3 2.290(2) . ?
Re1 B4 2.2894(19) . ?
C11 C12 1.540(3) . ?
C11 C18 1.536(3) . ?
C11 B1 1.598(3) . ?
C12 C13 1.528(3) . ?
C13 C14 1.516(3) . ?
C14 C15 1.540(3) . ?
C15 C16 1.534(3) . ?
C15 B1 1.595(3) . ?
C16 C17 1.520(3) . ?
C17 C18 1.515(3) . ?
C21 C22 1.542(3) . ?
C21 C28 1.528(3) . ?
C21 B2 1.599(3) . ?
C22 C23 1.521(3) . ?
C23 C24 1.527(4) . ?
C24 C25 1.537(3) . ?
C25 C26 1.543(3) . ?
C25 B2 1.602(3) . ?
C26 C27 1.520(3) . ?
C27 C28 1.523(3) . ?
C31 C32 1.540(3) . ?
C31 C38 1.541(3) . ?
C31 B3 1.596(3) . ?
C32 C33 1.514(4) . ?
C33 C34 1.516(4) . ?
C34 C35 1.527(3) . ?
C35 C36 1.532(3) . ?
C35 B3 1.607(3) . ?
C36 C37 1.513(3) . ?
C37 C38 1.528(3) . ?
C41 C42 1.533(3) . ?
C41 C48 1.537(3) . ?
C41 B4 1.591(3) . ?
C42 C43 1.522(3) . ?
C43 C44 1.516(3) . ?
C44 C45 1.545(3) . ?
C45 C46 1.531(3) . ?
C45 B4 1.596(3) . ?
C46 C47 1.516(3) . ?
C47 C48 1.525(3) . ?
K1 O1 2.7983(16) . ?
K1 O2 2.8496(16) . ?
K1 O3 2.8617(15) . ?
K1 O4 2.8368(15) . ?
K1 O5 2.8456(16) . ?
K1 O6 2.8616(16) . ?
K1 O7 2.915(2) . ?
K1 O8 2.884(4) . ?
K1 O8A 2.964(15) . ?
O1 C52 1.415(3) . ?
O1 C53 1.413(3) . ?
O2 C54 1.403(3) . ?
O2 C55 1.430(3) . ?
O3 C56 1.406(3) . ?
O3 C57 1.421(3) . ?
O4 C58 1.412(3) . ?
O4 C59 1.422(3) . ?
O5 C60 1.408(3) . ?
O5 C61 1.423(3) . ?
O6 C51 1.419(3) . ?
O6 C62 1.414(3) . ?
O7 C63 1.407(3) . ?
O7 C64 1.408(4) . ?
C51 C52 1.476(4) . ?
C53 C54 1.483(4) . ?
C55 C56 1.468(4) . ?
C57 C58 1.476(4) . ?
C59 C60 1.485(3) . ?
C61 C62 1.479(4) . ?
C64 C65 1.432(6) . ?
C64 C65A 1.326(12) . ?
C66 O8 1.509(10) . ?
C66 O8A 1.131(14) . ?
O8 C65 1.412(9) . ?
O8A C65A 1.372(19) . ?

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
B2 Re1 B1 115.06(7) . . ?
B3 Re1 B1 113.03(7) . . ?
B3 Re1 B2 99.20(7) . . ?
B4 Re1 B1 101.95(7) . . ?
B4 Re1 B2 115.82(7) . . ?
B4 Re1 B3 112.36(7) . . ?
C12 C11 B1 108.85(16) . . ?
C18 C11 C12 114.43(17) . . ?
C18 C11 B1 107.59(17) . . ?
C13 C12 C11 115.76(19) . . ?
C14 C13 C12 114.14(19) . . ?
C13 C14 C15 115.42(18) . . ?
C14 C15 B1 107.13(17) . . ?
C16 C15 C14 113.15(17) . . ?
C16 C15 B1 110.14(16) . . ?
C17 C16 C15 116.03(18) . . ?
C18 C17 C16 114.45(18) . . ?
C17 C18 C11 115.21(17) . . ?
C22 C21 B2 108.06(17) . . ?
C28 C21 C22 113.94(17) . . ?
C28 C21 B2 108.94(17) . . ?
C23 C22 C21 116.45(18) . . ?
C22 C23 C24 113.97(18) . . ?
C23 C24 C25 114.96(19) . . ?
C24 C25 C26 114.48(17) . . ?
C24 C25 B2 109.37(17) . . ?
C26 C25 B2 106.63(16) . . ?
C27 C26 C25 116.14(18) . . ?
C26 C27 C28 114.24(18) . . ?
C27 C28 C21 114.61(19) . . ?
C32 C31 C38 113.77(18) . . ?
C32 C31 B3 108.66(18) . . ?
C38 C31 B3 108.21(16) . . ?
C33 C32 C31 115.85(18) . . ?
C32 C33 C34 115.6(2) . . ?
C33 C34 C35 115.86(19) . . ?
C34 C35 C36 114.07(17) . . ?
C34 C35 B3 109.29(16) . . ?
C36 C35 B3 108.25(15) . . ?
C37 C36 C35 115.01(17) . . ?
C36 C37 C38 114.45(17) . . ?
C37 C38 C31 115.21(17) . . ?
C42 C41 C48 113.99(17) . . ?
C42 C41 B4 108.24(16) . . ?
C48 C41 B4 108.75(16) . . ?
C43 C42 C41 115.24(18) . . ?
C44 C43 C42 115.01(18) . . ?
C43 C44 C45 116.11(17) . . ?
C44 C45 B4 107.69(16) . . ?
C46 C45 C44 114.01(17) . . ?
C46 C45 B4 109.10(16) . . ?
C47 C46 C45 115.09(19) . . ?
C46 C47 C48 113.60(19) . . ?
C47 C48 C41 115.90(17) . . ?
C11 B1 Re1 116.72(13) . . ?
C15 B1 Re1 135.57(13) . . ?
C15 B1 C11 107.56(15) . . ?
C21 B2 Re1 131.94(13) . . ?
C21 B2 C25 107.64(15) . . ?
C25 B2 Re1 120.42(13) . . ?
C31 B3 Re1 135.96(13) . . ?
C31 B3 C35 107.19(15) . . ?
C35 B3 Re1 116.69(12) . . ?
C41 B4 Re1 133.26(12) . . ?
C41 B4 C45 107.63(15) . . ?
C45 B4 Re1 119.10(13) . . ?
O1 K1 O2 60.32(5) . . ?
O1 K1 O3 113.82(5) . . ?
O1 K1 O4 157.26(5) . . ?
O1 K1 O5 112.96(5) . . ?
O1 K1 O6 58.84(5) . . ?
O1 K1 O7 106.01(6) . . ?
O1 K1 O8 114.1(2) . . ?
O1 K1 O8A 102.1(5) . . ?
O2 K1 O3 58.54(5) . . ?
O2 K1 O6 119.17(5) . . ?
O2 K1 O7 120.83(6) . . ?
O2 K1 O8 75.25(15) . . ?
O2 K1 O8A 72.2(2) . . ?
O3 K1 O7 125.23(6) . . ?
O3 K1 O8 71.56(15) . . ?
O3 K1 O8A 81.6(6) . . ?
O4 K1 O2 117.26(5) . . ?
O4 K1 O3 58.73(5) . . ?
O4 K1 O5 59.40(5) . . ?
O4 K1 O6 118.26(5) . . ?
O4 K1 O7 94.40(5) . . ?
O4 K1 O8 85.0(2) . . ?
O4 K1 O8A 98.0(6) . . ?
O5 K1 O2 157.06(5) . . ?
O5 K1 O3 113.08(5) . . ?
O5 K1 O6 58.86(5) . . ?
O5 K1 O7 81.84(6) . . ?
O5 K1 O8 124.49(18) . . ?
O5 K1 O8A 129.8(2) . . ?
O6 K1 O3 156.60(5) . . ?
O6 K1 O7 77.13(5) . . ?
O6 K1 O8 131.73(16) . . ?
O6 K1 O8A 121.0(6) . . ?
O7 K1 O8A 53.8(4) . . ?
O8 K1 O7 58.31(10) . . ?
C52 O1 K1 114.58(15) . . ?
C53 O1 K1 111.53(15) . . ?
C53 O1 C52 113.5(2) . . ?
C54 O2 K1 114.23(16) . . ?
C54 O2 C55 113.7(2) . . ?
C55 O2 K1 116.77(14) . . ?
C56 O3 K1 112.63(13) . . ?
C56 O3 C57 112.5(2) . . ?
C57 O3 K1 111.96(13) . . ?
C58 O4 K1 117.77(13) . . ?
C58 O4 C59 111.62(18) . . ?
C59 O4 K1 116.34(13) . . ?
C60 O5 K1 110.24(13) . . ?
C60 O5 C61 112.00(17) . . ?
C61 O5 K1 111.95(14) . . ?
C51 O6 K1 116.40(16) . . ?
C62 O6 K1 117.14(14) . . ?
C62 O6 C51 112.7(2) . . ?
C63 O7 K1 129.19(19) . . ?
C63 O7 C64 111.3(3) . . ?
C64 O7 K1 115.9(2) . . ?
O6 C51 C52 109.2(2) . . ?
O1 C52 C51 108.7(2) . . ?
O1 C53 C54 109.2(2) . . ?
O2 C54 C53 109.9(2) . . ?
O2 C55 C56 109.7(2) . . ?
O3 C56 C55 108.1(2) . . ?
O3 C57 C58 108.91(18) . . ?
O4 C58 C57 108.51(19) . . ?
O4 C59 C60 108.68(19) . . ?
O5 C60 C59 108.35(18) . . ?
O5 C61 C62 108.88(18) . . ?
O6 C62 C61 109.1(2) . . ?
O7 C64 C65 112.1(4) . . ?
C65A C64 O7 116.3(7) . . ?
C66 O8 K1 122.5(5) . . ?
C65 O8 K1 102.8(4) . . ?
C65 O8 C66 120.0(5) . . ?
O8 C65 C64 114.8(5) . . ?
C66 O8A K1 141.0(8) . . ?
C66 O8A C65A 99.3(13) . . ?
C65A O8A K1 119.4(9) . . ?
C64 C65A O8A 118.6(11) . . ?

_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 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.865

# start Validation Reply Form
_vrf_PLAT910_j19010_refinalised  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: This has been noted, but is not serious. The independent 
reflections/parameters ratio is equal to 25.7, indicating that there are 
no issues with the data collected.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_twin4_hatomsmoved
_database_code_depnum_ccdc_archive 'CCDC 1979242'
loop_
_audit_author_name
_audit_author_address
'Gary Stephen Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)

_shelx_SHELXL_version_number       '2018/3'

olomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

_publ_contact_author_address      'University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh, EH9 3FJ' 
_publ_contact_author_email        'jason.love@ed.ac.uk, Stephen.Thomas@ed.ac.uk'
_publ_contact_author_name         'Liam J. Donnelly, Simon Parsons, Gary S. Nichol, Stephen P. Thomas* and Jason B. Love*'
_publ_contact_author_fax          ?
_publ_contact_author_phone        ?
_publ_requested_journal           ?
_publ_section_title               'Synthesis and Structures of Anionic Rhenium Boryl Polyhydrides and their Catalysis'
_publ_section_abstract            'The anionic rhenium boryl hydride complex, [ReH7(Bpin)3]-, has been synthesized by exhaustive deoxygenation of perrhenate (ReO4-) with HBpin. X-ray diffraction, NMR and IR spectroscopy analysis supports its structure as a polyhydridic Re centre with trigonal planar geometry with respect to the boryl ligands. This complex was applied in the catalytic hydroboration N-heteroaromatic substrates using [NR4][ReO4] as a precatalyst and in the stoichiometric C-H borylation of arenes. The reactivity of  [ReH7(Bpin)3]- was further explored through reactions with 9-BBN or PPh3 to produce the corresponding derivatized complexes. This work represent the first example for the synthesis of Re compounds bearing boron-centred ligands in the Re(III), Re(V) and Re(VII) oxidation states.'

;
_chemical_name_common            ?
_chemical_name_systematic        '[ReH7(Bpin)3][K(18c6)(DME)]'
_chemical_formula_moiety         'C18 H43 B3 O6 Re, C16 H34 K O8'
_chemical_formula_sum            'C34 H77 B3 K O14 Re'
_chemical_formula_weight         967.68
_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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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           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                   13.7160(14)
_cell_length_b                   23.102(2)
_cell_length_c                   14.7725(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.810(3)
_cell_angle_gamma                90
_cell_volume                     4678.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  0.429594
_exptl_absorpt_correction_T_min  0.322402
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 316995 reflections, Rint = 0.0922
 (96379 with I > 3sig(I), Rint = 0.0563)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.2810
-1.00 0.00 0.00 0.2880
0.00 -1.00 1.00 0.0250
0.00 1.00 -1.00 0.0150
0.00 1.00 1.00 0.0260
0.00 -1.00 -1.00 0.0240
0.00 -1.00 0.00 0.0270
0.00 1.00 0.00 0.0230

_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9312
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.489
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8605
_reflns_number_total             9312
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         9312
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+100.0126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          
;

Refined as a 2-component twin (twinned data refinement, scales: 0.5325(19) 0.4675(19)).
The distances between Re1 and HA and HB were restrained to 1.7 Å (esd 0.01) by use of a 
DFIX command and the distances between B1 and HA and HB were restrained to 1.3 Å (esd 0.01). 
The geometry of the Re1, HA, HB, B1 ring was fixed using an AFIX 1 command.

;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.500000 0.681570 0.250000 0.028 Uani 1 2 d DS T P . .
H2 H 0.575350 0.729130 0.205610 0.034 Uiso 1 1 d . U . . .
H H 0.500000 0.624440 0.250000 0.034 Uiso 1 2 d S U P . .
O7 O 0.5585(5) 0.8092(3) 0.3068(5) 0.0306(15) Uani 1 1 d . . . . .
O6 O 0.3514(5) 0.5871(3) 0.1754(5) 0.0330(17) Uani 1 1 d . . . . .
O5 O 0.2900(5) 0.6501(3) 0.2841(7) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.5262(8) 0.8690(4) 0.2995(7) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.4644(9) 0.8799(5) 0.3863(8) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.439578 0.919643 0.385394 0.056 Uiso 1 1 calc R U . . .
H16B H 0.505751 0.873958 0.440815 0.056 Uiso 1 1 calc R U . . .
H16C H 0.409449 0.852731 0.386544 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6070(10) 0.9091(5) 0.3059(9) 0.047(3) Uani 1 1 d . . . . .
H17A H 0.659791 0.895301 0.268337 0.070 Uiso 1 1 calc R U . . .
H17B H 0.630504 0.911794 0.369123 0.070 Uiso 1 1 calc R U . . .
H17C H 0.585331 0.947306 0.284767 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2382(10) 0.5623(6) 0.3528(9) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.303326 0.544832 0.352855 0.074 Uiso 1 1 calc R U . . .
H11B H 0.188705 0.531712 0.349606 0.074 Uiso 1 1 calc R U . . .
H11C H 0.230976 0.584742 0.408457 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2353(9) 0.5136(5) 0.1563(8) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.266743 0.500332 0.101387 0.067 Uiso 1 1 calc R U . . .
H13B H 0.164722 0.507337 0.149892 0.067 Uiso 1 1 calc R U . . .
H13C H 0.261203 0.491701 0.208589 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2246(8) 0.6037(5) 0.2677(10) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.2556(8) 0.5772(5) 0.1703(9) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.1306(8) 0.6287(6) 0.2691(14) 0.076(5) Uani 1 1 d . . . . .
H12A H 0.118844 0.643610 0.329900 0.115 Uiso 1 1 calc R U . . .
H12B H 0.081521 0.599209 0.253211 0.115 Uiso 1 1 calc R U . . .
H12C H 0.126090 0.660435 0.225240 0.115 Uiso 1 1 calc R U . . .
C14 C 0.2171(10) 0.6115(6) 0.0829(11) 0.069(4) Uani 1 1 d . . . . .
H14A H 0.230006 0.652924 0.090964 0.104 Uiso 1 1 calc R U . . .
H14B H 0.146775 0.605231 0.074142 0.104 Uiso 1 1 calc R U . . .
H14C H 0.250862 0.597429 0.029694 0.104 Uiso 1 1 calc R U . . .
B1 B 0.369080 0.635470 0.234200 0.025 Uani 1 1 d D . . . .
HA H 0.430500 0.632730 0.302540 0.029 Uiso 1 1 d D U . . .
HB H 0.400560 0.676060 0.176380 0.029 Uiso 1 1 d D U . . .
B2 B 0.500000 0.7754(6) 0.250000 0.023(3) Uani 1 2 d S T P . .
K1 K 0.000000 0.83502(11) 0.250000 0.0228(5) Uani 1 2 d S T P . .
O3 O 0.1836(5) 0.8363(3) 0.3137(5) 0.0269(15) Uani 1 1 d . . . . .
O1 O -0.0431(4) 0.7977(3) 0.0649(4) 0.0289(15) Uani 1 1 d . . . . .
O2 O 0.1268(5) 0.7706(3) 0.1485(5) 0.0295(15) Uani 1 1 d . . . . .
O4 O 0.0092(8) 0.9364(3) 0.1463(6) 0.059(3) Uani 1 1 d . . . . .
C6 C 0.2333(7) 0.7881(5) 0.2777(7) 0.031(2) Uani 1 1 d . . . . .
H6A H 0.208097 0.751989 0.304511 0.037 Uiso 1 1 calc R U . . .
H6B H 0.303723 0.790945 0.293987 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1067(7) 0.7650(5) 0.0465(7) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.120498 0.802214 0.016042 0.036 Uiso 1 1 calc R U . . .
H4B H 0.149094 0.734835 0.020987 0.036 Uiso 1 1 calc R U . . .
C2 C -0.1358(7) 0.7940(5) 0.0327(7) 0.035(2) Uani 1 1 d . . . . .
H2A H -0.164275 0.755649 0.046006 0.042 Uiso 1 1 calc R U . . .
H2B H -0.139726 0.800682 -0.033495 0.042 Uiso 1 1 calc R U . . .
C1 C -0.1869(7) 0.8411(5) 0.0825(7) 0.034(2) Uani 1 1 d . . . . .
H1A H -0.256086 0.841824 0.061331 0.040 Uiso 1 1 calc R U . . .
H1B H -0.157639 0.878671 0.065743 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2190(7) 0.7854(5) 0.1698(7) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.233692 0.823707 0.143351 0.039 Uiso 1 1 calc R U . . .
H5B H 0.264288 0.756669 0.144734 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0093(7) 0.7502(4) 0.0327(7) 0.030(2) Uani 1 1 d . . . . .
H3A H -0.006343 0.714664 0.066686 0.036 Uiso 1 1 calc R U . . .
H3B H -0.005979 0.743642 -0.032437 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0243(10) 0.9841(5) 0.2060(9) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.003714 1.019528 0.173066 0.058 Uiso 1 1 calc R U . . .
H8B H 0.095409 0.987414 0.218763 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0614(11) 0.9332(6) 0.0638(9) 0.053(4) Uani 1 1 d . . . . .
H7A H 0.126889 0.917776 0.076621 0.079 Uiso 1 1 calc R U . . .
H7B H 0.066481 0.972040 0.037547 0.079 Uiso 1 1 calc R U . . .
H7C H 0.026345 0.907747 0.020911 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 H2 1.6578 . ?
Re1 H 1.3198 . ?
Re1 B1 2.0945 . ?
Re1 B1 2.0945 2_655 ?
Re1 HA 1.6825 . ?
Re1 HB 1.7221 . ?
O7 C15 1.453(11) . ?
O7 B2 1.384(11) . ?
O6 C10 1.335(12) . ?
O6 B1 1.432(7) . ?
O5 C9 1.413(13) . ?
O5 B1 1.373(8) . ?
C15 C15 1.61(2) 2_655 ?
C15 C16 1.580(15) . ?
C15 C17 1.445(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C9 1.586(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C10 1.510(16) . ?
C9 C10 1.631(18) . ?
C9 C12 1.414(15) . ?
C10 C14 1.591(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
B1 HA 1.2958 . ?
B1 HB 1.3486 . ?
B2 H2 1.6375 . ?
K1 O3 2.660(7) . ?
K1 O3 2.660(7) 2 ?
K1 O1 2.910(6) 2 ?
K1 O1 2.910(6) . ?
K1 O2 2.767(6) . ?
K1 O2 2.766(6) 2 ?
K1 O4 2.804(9) . ?
K1 O4 2.804(9) 2 ?
O3 C6 1.418(11) . ?
O3 C1 1.537(12) 2 ?
O1 C2 1.346(12) . ?
O1 C3 1.402(11) . ?
O2 C4 1.529(12) . ?
O2 C5 1.339(12) . ?
O4 C8 1.421(14) . ?
O4 C7 1.434(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.601(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.388(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.500(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 C8 1.48(2) 2 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2 Re1 H 131.5 . . ?
H2 Re1 HA 175.1 . . ?
H2 Re1 HB 106.9 . . ?
H Re1 HA 47.9 . . ?
H Re1 HB 85.8 . . ?
B1 Re1 H2 80.7 2_655 . ?
B1 Re1 H2 146.7 . . ?
B1 Re1 H 59.4 . . ?
B1 Re1 H 59.4 2_655 . ?
B1 Re1 B1 118.9 . 2_655 ?
B1 Re1 HA 38.2 . . ?
B1 Re1 HA 96.0 2_655 . ?
B1 Re1 HB 133.8 2_655 . ?
B1 Re1 HB 39.9 . . ?
HA Re1 HB 78.0 . . ?
B2 O7 C15 108.8(8) . . ?
C10 O6 B1 108.3(7) . . ?
B1 O5 C9 103.2(7) . . ?
O7 C15 C15 101.2(5) . 2_655 ?
O7 C15 C16 105.2(8) . . ?
C16 C15 C15 120.1(11) . 2_655 ?
C17 C15 O7 111.9(9) . . ?
C17 C15 C15 112.3(9) . 2_655 ?
C17 C15 C16 105.9(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
O5 C9 C11 105.3(11) . . ?
O5 C9 C10 104.7(9) . . ?
O5 C9 C12 105.2(9) . . ?
C11 C9 C10 116.4(9) . . ?
C12 C9 C11 108.6(12) . . ?
C12 C9 C10 115.4(13) . . ?
O6 C10 C13 110.6(10) . . ?
O6 C10 C9 99.8(9) . . ?
O6 C10 C14 105.1(9) . . ?
C13 C10 C9 115.8(10) . . ?
C13 C10 C14 108.6(11) . . ?
C14 C10 C9 116.1(10) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Re1 B1 HA 53.4 . . ?
Re1 B1 HB 55.0 . . ?
O6 B1 Re1 126.3(3) . . ?
O6 B1 HA 121.9 . . ?
O6 B1 HB 102.1 . . ?
O5 B1 Re1 120.3(3) . . ?
O5 B1 O6 113.4(4) . . ?
O5 B1 HA 95.7 . . ?
O5 B1 HB 116.3 . . ?
HA B1 HB 108.3 . . ?
O7 B2 H2 119.1 2_655 . ?
O7 B2 H2 104.5 . . ?
O7 B2 O7 111.2(11) . 2_655 ?
O3 K1 O3 178.7(3) . 2 ?
O3 K1 O1 119.84(18) . . ?
O3 K1 O1 60.59(19) 2 . ?
O3 K1 O1 60.59(19) . 2 ?
O3 K1 O1 119.84(18) 2 2 ?
O3 K1 O2 114.7(2) 2 . ?
O3 K1 O2 66.0(2) . . ?
O3 K1 O2 66.0(2) 2 2 ?
O3 K1 O2 114.7(2) . 2 ?
O3 K1 O4 81.7(3) . 2 ?
O3 K1 O4 97.2(3) 2 2 ?
O3 K1 O4 81.7(3) 2 . ?
O3 K1 O4 97.2(3) . . ?
O1 K1 O1 145.5(3) 2 . ?
O2 K1 O1 103.7(2) 2 . ?
O2 K1 O1 103.7(2) . 2 ?
O2 K1 O1 56.19(19) . . ?
O2 K1 O1 56.19(19) 2 2 ?
O2 K1 O2 114.9(3) 2 . ?
O2 K1 O4 96.5(2) . . ?
O2 K1 O4 141.8(2) 2 . ?
O2 K1 O4 96.5(2) 2 2 ?
O2 K1 O4 141.8(2) . 2 ?
O4 K1 O1 138.6(2) 2 . ?
O4 K1 O1 75.3(2) . . ?
O4 K1 O1 75.3(2) 2 2 ?
O4 K1 O1 138.6(2) . 2 ?
O4 K1 O4 66.6(4) . 2 ?
C6 O3 K1 108.7(6) . . ?
C6 O3 C1 115.6(8) . 2 ?
C1 O3 K1 110.6(5) 2 . ?
C2 O1 K1 120.8(6) . . ?
C2 O1 C3 108.7(8) . . ?
C3 O1 K1 117.3(6) . . ?
C4 O2 K1 118.9(5) . . ?
C5 O2 K1 109.8(6) . . ?
C5 O2 C4 113.1(7) . . ?
C8 O4 K1 108.4(7) . . ?
C8 O4 C7 120.0(10) . . ?
C7 O4 K1 117.0(7) . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 C5 110.9(8) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
O2 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 O2 107.9(8) . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
O1 C2 H2A 111.1 . . ?
O1 C2 H2B 111.1 . . ?
O1 C2 C1 103.4(9) . . ?
H2A C2 H2B 109.0 . . ?
C1 C2 H2A 111.1 . . ?
C1 C2 H2B 111.1 . . ?
O3 C1 H1A 108.3 2 . ?
O3 C1 H1B 108.3 2 . ?
C2 C1 O3 115.9(9) . 2 ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
O2 C5 C6 109.3(8) . . ?
O2 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O1 C3 H3A 110.7 . . ?
O1 C3 H3B 110.7 . . ?
C4 C3 O1 105.0(8) . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
O4 C8 C8 119.0(9) . 2 ?
O4 C8 H8A 107.6 . . ?
O4 C8 H8B 107.6 . . ?
C8 C8 H8A 107.6 2 . ?
C8 C8 H8B 107.6 2 . ?
H8A C8 H8B 107.0 . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C9 C10 O6 32.8(11) . . . . ?
O5 C9 C10 C13 151.4(10) . . . . ?
O5 C9 C10 C14 -79.5(11) . . . . ?
C15 O7 B2 O7 10.4(5) . . . 2_655 ?
C11 C9 C10 O6 -83.0(11) . . . . ?
C11 C9 C10 C13 35.6(15) . . . . ?
C11 C9 C10 C14 164.7(9) . . . . ?
C9 O5 B1 Re1 -169.4(6) . . . . ?
C9 O5 B1 O6 9.6(9) . . . . ?
C10 O6 B1 Re1 -167.5(6) . . . . ?
C10 O6 B1 O5 13.6(9) . . . . ?
C12 C9 C10 O6 148.0(10) . . . . ?
C12 C9 C10 C13 -93.4(13) . . . . ?
C12 C9 C10 C14 35.7(14) . . . . ?
B1 O6 C10 C13 -148.8(9) . . . . ?
B1 O6 C10 C9 -26.4(9) . . . . ?
B1 O6 C10 C14 94.2(10) . . . . ?
B1 O5 C9 C11 98.7(10) . . . . ?
B1 O5 C9 C10 -24.6(10) . . . . ?
B1 O5 C9 C12 -146.7(12) . . . . ?
B2 O7 C15 C15 -24.2(11) . . . 2_655 ?
B2 O7 C15 C16 101.5(8) . . . . ?
B2 O7 C15 C17 -144.0(8) . . . . ?
K1 O3 C6 C5 51.4(8) . . . . ?
K1 O1 C2 C1 31.8(10) . . . . ?
K1 O1 C3 C4 -54.7(9) . . . . ?
K1 O2 C4 C3 -48.3(9) . . . . ?
K1 O2 C5 C6 46.4(9) . . . . ?
K1 O4 C8 C8 -37.1(17) . . . 2 ?
O3 C6 C5 O2 -70.8(10) . . . . ?
O1 C2 C1 O3 -59.3(11) . . . 2 ?
O2 C4 C3 O1 64.1(9) . . . . ?
C4 O2 C5 C6 -178.2(8) . . . . ?
C2 O1 C3 C4 163.8(8) . . . . ?
C1 O3 C6 C5 176.3(7) 2 . . . ?
C5 O2 C4 C3 -179.3(9) . . . . ?
C3 O1 C2 C1 171.8(8) . . . . ?
C7 O4 C8 C8 -175.2(14) . . . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5325(19)
2 0.4675(19)

# start Validation Reply Form
_vrf_PLAT410_twin4_hatomsmoved   
;
PROBLEM: Short Intra H...H Contact  H        ..Ha       .       1.26 Ang.  
RESPONSE: This not an unusual H...H contact for transition metal polyhydrides, 
matches well with reported solid-state structures of similar polyhydride complexes. 
;
# end Validation Reply Form
