# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bk_mell_mo
_database_code_depnum_ccdc_archive 'CCDC 2125963'
loop_
_audit_author_name
_audit_author_address
'Benjamin Scheibe'
;Florida State University
United States of America
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Bk O10, H2 O'
_chemical_formula_sum            'C6 H10 Bk O11'
_chemical_formula_weight         507.14
_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'
Bk Bk -6.8500 4.9090 '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'

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

_cell_length_a                   8.4703(2)
_cell_length_b                   13.0851(3)
_cell_length_c                   9.5474(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.023(2)
_cell_angle_gamma                90
_cell_volume                     1052.34(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13538
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.4640
_cell_measurement_theta_min      3.4340
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.319
_exptl_absorpt_coefficient_mu    7.805
_exptl_absorpt_correction_T_max  0.57997
_exptl_absorpt_correction_T_min  0.57195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    3.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 1 0.0380
1 1 5 0.0891
4 5 0 0.0362
-4 5 1 0.0310
4 -5 -1 0.0291
-5 4 -1 0.0197
-3 -1 -5 0.0457
-1 -1 0 0.0342
4 -5 0 0.0267
-3 5 5 0.0707
4 -5 1 0.0388
1 -1 1 0.0621

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  33.00   0.50    7.00    --   11.88 -70.00  -8.00  188
  2  ω     -9.00  85.00   0.50    7.00    --   11.88  70.00 123.00  188
  3  ω    -12.00  25.00   0.50    7.00    --   11.88  77.00 -30.00   74
  4  ω    -12.00  25.00   0.50    7.00    --   11.88  77.00 -90.00   74
  5  ω    -25.00  36.00   0.50    7.00    --   11.88 -77.00  90.00  122
  6  ω     -7.00  22.00   0.50    7.00    --  -12.97 -99.00 -60.00   58
  7  ω     -7.00  22.00   0.50    7.00    --  -12.97 -99.00 -30.00   58
  8  ω     -7.00  22.00   0.50    7.00    --  -12.97 -99.00-180.00   58
  9  ω     -7.00  22.00   0.50    7.00    --  -12.97 -99.00-150.00   58
 10  ω    -37.00 -10.00   0.50    7.00    --  -12.97  77.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3079
_reflns_number_total             3174
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00070(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0133
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+2.1952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0294
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Bk1 Bk 0.45019(2) 0.73339(2) 0.50504(2) 0.00427(3) Uani 1 1 d . . . . .
O1 O 0.5526(2) 0.29370(13) 0.75598(18) 0.0083(3) Uani 1 1 d . . . . .
O4 O 0.14546(19) 0.62622(13) 1.10017(18) 0.0101(3) Uani 1 1 d . . . . .
O3 O 0.21040(19) 0.71264(13) 0.91589(18) 0.0081(3) Uani 1 1 d . . . . .
O3W O 0.3624(2) 0.89506(14) 0.3892(2) 0.0122(3) Uani 1 1 d . . . . .
O4W O 0.6673(2) 0.62528(14) 0.6195(2) 0.0114(3) Uani 1 1 d . . . . .
O2W O 0.1788(2) 0.71362(15) 0.3929(2) 0.0126(3) Uani 1 1 d . . . . .
O2 O 0.5446(2) 0.43314(13) 0.62722(18) 0.0113(3) Uani 1 1 d . . . . .
O1W O 0.3416(2) 0.81517(14) 0.6951(2) 0.0125(3) Uani 1 1 d . . . . .
O1S O -0.0273(2) 0.63661(15) 0.5585(2) 0.0128(3) Uani 1 1 d . . . . .
O1B O 0.34678(19) 0.61478(13) 0.65699(17) 0.0084(3) Uani 1 1 d . . . . .
O2B O 0.1655(2) 0.50729(13) 0.72423(19) 0.0111(3) Uani 1 1 d . . . . .
C1 C 0.2387(3) 0.64278(16) 1.0058(2) 0.0056(4) Uani 1 1 d . . . . .
C3 C 0.5430(2) 0.38958(17) 0.7452(2) 0.0063(4) Uani 1 1 d . . . . .
C6 C 0.5258(2) 0.45106(16) 0.8753(2) 0.0050(4) Uani 1 1 d . . . . .
C2 C 0.2987(3) 0.55087(16) 0.7396(2) 0.0056(4) Uani 1 1 d . . . . .
C4 C 0.3793(2) 0.57299(16) 1.0001(2) 0.0051(4) Uani 1 1 d . . . . .
C5 C 0.4058(2) 0.52528(16) 0.8737(2) 0.0053(4) Uani 1 1 d . . . . .
H1SA H -0.021(5) 0.693(4) 0.613(5) 0.043(12) Uiso 1 1 d . . . . .
H1WA H 0.348(5) 0.880(3) 0.724(4) 0.030(10) Uiso 1 1 d . . . . .
H4WA H 0.754(5) 0.624(3) 0.591(4) 0.020(9) Uiso 1 1 d . . . . .
H1SB H 0.024(5) 0.594(3) 0.599(4) 0.025(10) Uiso 1 1 d . . . . .
H3WA H 0.296(5) 0.892(3) 0.322(5) 0.034(11) Uiso 1 1 d . . . . .
H3WB H 0.386(5) 0.952(3) 0.395(4) 0.024(10) Uiso 1 1 d . . . . .
H2WA H 0.113(6) 0.695(4) 0.435(5) 0.043(13) Uiso 1 1 d . . . . .
H2WB H 0.157(5) 0.696(4) 0.310(5) 0.045(13) Uiso 1 1 d . . . . .
H4WB H 0.632(6) 0.570(4) 0.616(5) 0.049(14) Uiso 1 1 d . . . . .
H1WB H 0.310(5) 0.784(3) 0.762(4) 0.026(10) 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
Bk1 O1 2.5148(17) 3_666 ?
Bk1 O4 2.5730(17) 4_675 ?
Bk1 O3 2.5446(16) 4_675 ?
Bk1 O3W 2.4654(18) . ?
Bk1 O4W 2.4811(18) . ?
Bk1 O2W 2.4454(18) . ?
Bk1 O2 2.5212(17) 3_666 ?
Bk1 O1W 2.3739(18) . ?
Bk1 O1B 2.3552(16) . ?
Bk1 C1 2.932(2) 4_675 ?
Bk1 C3 2.886(2) 3_666 ?
Bk1 C2 3.601(2) . ?
Bk1 H1WA 3.03(4) . ?
Bk1 H4WA 2.98(4) . ?
Bk1 H3WA 2.92(4) . ?
Bk1 H3WB 3.07(4) . ?
Bk1 H2WA 2.91(5) . ?
Bk1 H2WB 2.99(5) . ?
Bk1 H4WB 2.78(5) . ?
Bk1 H1WB 2.91(4) . ?
O1 Bk1 2.5149(17) 3_666 ?
O1 C3 1.261(3) . ?
O4 Bk1 2.5729(17) 4_576 ?
O4 C1 1.278(3) . ?
O3 Bk1 2.5446(16) 4_576 ?
O3 C1 1.260(3) . ?
O3W H3WA 0.81(4) . ?
O3W H3WB 0.77(4) . ?
O4W H4WA 0.81(4) . ?
O4W H4WB 0.78(5) . ?
O2W Bk1 4.0542(19) 4_575 ?
O2W H2WA 0.76(5) . ?
O2W H2WB 0.82(5) . ?
O2 Bk1 2.5212(17) 3_666 ?
O2 C3 1.264(3) . ?
O1W H1WA 0.89(4) . ?
O1W H1WB 0.83(4) . ?
O1S H1SA 0.91(5) . ?
O1S H1SB 0.79(4) . ?
O1B C2 1.247(3) . ?
O2B C2 1.259(3) . ?
C1 Bk1 2.932(2) 4_576 ?
C1 C4 1.506(3) . ?
C3 Bk1 2.886(2) 3_666 ?
C3 C6 1.500(3) . ?
C6 C4 1.400(3) 3_667 ?
C6 C5 1.405(3) . ?
C2 C5 1.526(3) . ?
C4 C6 1.400(3) 3_667 ?
C4 C5 1.398(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Bk1 O4 112.91(5) 3_666 4_675 ?
O1 Bk1 O3 68.04(5) 3_666 4_675 ?
O1 Bk1 O2 51.73(5) 3_666 3_666 ?
O1 Bk1 C1 90.08(6) 3_666 4_675 ?
O1 Bk1 C3 25.84(6) 3_666 3_666 ?
O1 Bk1 C2 123.77(5) 3_666 . ?
O1 Bk1 H1WA 143.1(8) 3_666 . ?
O1 Bk1 H4WA 97.1(7) 3_666 . ?
O1 Bk1 H3WA 63.3(8) 3_666 . ?
O1 Bk1 H3WB 79.0(7) 3_666 . ?
O1 Bk1 H2WA 80.9(10) 3_666 . ?
O1 Bk1 H2WB 55.9(10) 3_666 . ?
O1 Bk1 H4WB 102.5(10) 3_666 . ?
O1 Bk1 H1WB 154.8(8) 3_666 . ?
O4 Bk1 C1 25.80(6) 4_675 4_675 ?
O4 Bk1 C3 128.49(6) 4_675 3_666 ?
O4 Bk1 C2 120.79(5) 4_675 . ?
O4 Bk1 H1WA 61.5(7) 4_675 . ?
O4 Bk1 H4WA 75.1(7) 4_675 . ?
O4 Bk1 H3WA 86.3(9) 4_675 . ?
O4 Bk1 H3WB 62.7(7) 4_675 . ?
O4 Bk1 H2WA 141.6(10) 4_675 . ?
O4 Bk1 H2WB 143.2(9) 4_675 . ?
O4 Bk1 H4WB 95.9(11) 4_675 . ?
O4 Bk1 H1WB 81.1(8) 4_675 . ?
O3 Bk1 O4 51.14(5) 4_675 4_675 ?
O3 Bk1 C1 25.35(6) 4_675 4_675 ?
O3 Bk1 C3 77.56(6) 4_675 3_666 ?
O3 Bk1 C2 140.33(5) 4_675 . ?
O3 Bk1 H1WA 112.0(8) 4_675 . ?
O3 Bk1 H4WA 58.2(7) 4_675 . ?
O3 Bk1 H3WA 87.2(8) 4_675 . ?
O3 Bk1 H3WB 75.8(7) 4_675 . ?
O3 Bk1 H2WA 146.7(10) 4_675 . ?
O3 Bk1 H2WB 122.2(10) 4_675 . ?
O3 Bk1 H4WB 82.8(11) 4_675 . ?
O3 Bk1 H1WB 131.6(8) 4_675 . ?
O3W Bk1 O1 72.87(6) . 3_666 ?
O3W Bk1 O4 72.43(6) . 4_675 ?
O3W Bk1 O3 80.96(6) . 4_675 ?
O3W Bk1 O4W 149.48(6) . . ?
O3W Bk1 O2 122.50(6) . 3_666 ?
O3W Bk1 C1 74.86(6) . 4_675 ?
O3W Bk1 C3 97.95(6) . 3_666 ?
O3W Bk1 C2 137.53(6) . . ?
O3W Bk1 H1WA 70.9(8) . . ?
O3W Bk1 H4WA 138.3(7) . . ?
O3W Bk1 H3WA 14.2(9) . . ?
O3W Bk1 H3WB 9.8(7) . . ?
O3W Bk1 H2WA 78.6(10) . . ?
O3W Bk1 H2WB 70.8(9) . . ?
O3W Bk1 H4WB 163.7(11) . . ?
O3W Bk1 H1WB 93.1(8) . . ?
O4W Bk1 O1 106.59(6) . 3_666 ?
O4W Bk1 O4 80.34(6) . 4_675 ?
O4W Bk1 O3 71.19(6) . 4_675 ?
O4W Bk1 O2 71.13(6) . 3_666 ?
O4W Bk1 C1 74.62(6) . 4_675 ?
O4W Bk1 C3 88.20(6) . 3_666 ?
O4W Bk1 C2 69.14(6) . . ?
O4W Bk1 H1WA 108.0(7) . . ?
O4W Bk1 H4WA 13.4(7) . . ?
O4W Bk1 H3WA 158.4(8) . . ?
O4W Bk1 H3WB 141.0(7) . . ?
O4W Bk1 H2WA 131.9(10) . . ?
O4W Bk1 H2WB 135.2(9) . . ?
O4W Bk1 H4WB 15.7(10) . . ?
O4W Bk1 H1WB 96.2(8) . . ?
O2W Bk1 O1 68.93(6) . 3_666 ?
O2W Bk1 O4 140.35(6) . 4_675 ?
O2W Bk1 O3 133.65(6) . 4_675 ?
O2W Bk1 O3W 70.67(6) . . ?
O2W Bk1 O4W 138.74(6) . . ?
O2W Bk1 O2 75.78(6) . 3_666 ?
O2W Bk1 C1 143.56(6) . 4_675 ?
O2W Bk1 C3 71.21(6) . 3_666 ?
O2W Bk1 C2 79.76(6) . . ?
O2W Bk1 H1WA 92.7(7) . . ?
O2W Bk1 H4WA 144.4(7) . . ?
O2W Bk1 H3WA 58.3(9) . . ?
O2W Bk1 H3WB 79.9(7) . . ?
O2W Bk1 H2WA 13.0(10) . . ?
O2W Bk1 H2WB 13.2(9) . . ?
O2W Bk1 H4WB 123.0(11) . . ?
O2W Bk1 H1WB 86.8(8) . . ?
O2 Bk1 O4 138.54(6) 3_666 4_675 ?
O2 Bk1 O3 90.63(6) 3_666 4_675 ?
O2 Bk1 C1 114.86(6) 3_666 4_675 ?
O2 Bk1 C3 25.92(6) 3_666 3_666 ?
O2 Bk1 C2 76.37(5) 3_666 . ?
O2 Bk1 H1WA 156.1(8) 3_666 . ?
O2 Bk1 H4WA 70.3(7) 3_666 . ?
O2 Bk1 H3WA 110.1(9) 3_666 . ?
O2 Bk1 H3WB 130.1(7) 3_666 . ?
O2 Bk1 H2WA 78.7(10) 3_666 . ?
O2 Bk1 H2WB 66.6(9) 3_666 . ?
O2 Bk1 H4WB 59.2(10) 3_666 . ?
O2 Bk1 H1WB 130.4(9) 3_666 . ?
O1W Bk1 O1 148.98(6) . 3_666 ?
O1W Bk1 O4 72.22(6) . 4_675 ?
O1W Bk1 O3 123.33(6) . 4_675 ?
O1W Bk1 O3W 80.40(6) . . ?
O1W Bk1 O4W 104.43(6) . . ?
O1W Bk1 O2W 87.74(7) . . ?
O1W Bk1 O2 143.23(6) . 3_666 ?
O1W Bk1 C1 97.98(6) . 4_675 ?
O1W Bk1 C3 158.00(6) . 3_666 ?
O1W Bk1 C2 68.39(6) . . ?
O1W Bk1 H1WA 12.9(8) . . ?
O1W Bk1 H4WA 113.5(7) . . ?
O1W Bk1 H3WA 87.3(8) . . ?
O1W Bk1 H3WB 77.0(7) . . ?
O1W Bk1 H2WA 78.6(10) . . ?
O1W Bk1 H2WB 100.7(10) . . ?
O1W Bk1 H4WB 107.4(10) . . ?
O1W Bk1 H1WB 13.8(8) . . ?
O1B Bk1 O1 123.51(6) . 3_666 ?
O1B Bk1 O4 121.32(6) . 4_675 ?
O1B Bk1 O3 141.27(6) . 4_675 ?
O1B Bk1 O3W 136.69(6) . . ?
O1B Bk1 O4W 70.08(6) . . ?
O1B Bk1 O2W 78.86(6) . . ?
O1B Bk1 O2 76.48(6) . 3_666 ?
O1B Bk1 O1W 68.11(6) . . ?
O1B Bk1 C1 136.59(6) . 4_675 ?
O1B Bk1 C3 100.58(6) . 3_666 ?
O1B Bk1 C2 0.95(5) . . ?
O1B Bk1 H1WA 80.8(8) . . ?
O1B Bk1 H4WA 83.1(7) . . ?
O1B Bk1 H3WA 131.5(8) . . ?
O1B Bk1 H3WB 139.5(7) . . ?
O1B Bk1 H2WA 66.9(10) . . ?
O1B Bk1 H2WB 86.3(10) . . ?
O1B Bk1 H4WB 59.1(10) . . ?
O1B Bk1 H1WB 54.5(8) . . ?
C1 Bk1 C2 135.76(5) 4_675 . ?
C1 Bk1 H1WA 86.9(8) 4_675 . ?
C1 Bk1 H4WA 64.6(7) 4_675 . ?
C1 Bk1 H3WA 86.0(8) 4_675 . ?
C1 Bk1 H3WB 66.7(7) 4_675 . ?
C1 Bk1 H2WA 153.4(10) 4_675 . ?
C1 Bk1 H2WB 137.1(9) 4_675 . ?
C1 Bk1 H4WB 89.7(11) 4_675 . ?
C1 Bk1 H1WB 106.7(8) 4_675 . ?
C3 Bk1 C1 102.77(6) 3_666 4_675 ?
C3 Bk1 C2 100.62(6) 3_666 . ?
C3 Bk1 H1WA 163.0(7) 3_666 . ?
C3 Bk1 H4WA 82.4(7) 3_666 . ?
C3 Bk1 H3WA 87.0(9) 3_666 . ?
C3 Bk1 H3WB 104.6(7) 3_666 . ?
C3 Bk1 H2WA 79.5(10) 3_666 . ?
C3 Bk1 H2WB 58.7(9) 3_666 . ?
C3 Bk1 H4WB 80.1(10) 3_666 . ?
C3 Bk1 H1WB 150.3(8) 3_666 . ?
C2 Bk1 H1WA 81.1(8) . . ?
C2 Bk1 H4WA 82.1(7) . . ?
C2 Bk1 H3WA 132.4(8) . . ?
C2 Bk1 H3WB 140.2(7) . . ?
C2 Bk1 H2WA 67.8(10) . . ?
C2 Bk1 H2WB 87.1(10) . . ?
C2 Bk1 H4WB 58.2(10) . . ?
C2 Bk1 H1WB 54.7(8) . . ?
H1WA Bk1 H4WA 114.5(10) . . ?
H1WA Bk1 H3WA 79.8(11) . . ?
H1WA Bk1 H3WB 66.1(11) . . ?
H1WA Bk1 H2WA 85.6(12) . . ?
H1WA Bk1 H2WB 104.8(12) . . ?
H1WA Bk1 H4WB 114.2(13) . . ?
H1WA Bk1 H1WB 26.4(10) . . ?
H4WA Bk1 H3WA 145.3(11) . . ?
H4WA Bk1 H3WB 131.0(10) . . ?
H4WA Bk1 H2WA 141.1(12) . . ?
H4WA Bk1 H2WB 136.8(12) . . ?
H4WA Bk1 H4WB 25.5(11) . . ?
H4WA Bk1 H1WB 107.1(10) . . ?
H3WA Bk1 H3WB 24.0(10) . . ?
H3WA Bk1 H2WA 67.6(13) . . ?
H3WA Bk1 H2WB 57.0(13) . . ?
H3WA Bk1 H4WB 165.1(13) . . ?
H3WA Bk1 H1WB 98.4(12) . . ?
H3WB Bk1 H2WA 87.0(12) . . ?
H3WB Bk1 H2WB 80.5(12) . . ?
H3WB Bk1 H4WB 156.3(13) . . ?
H3WB Bk1 H1WB 90.3(11) . . ?
H2WA Bk1 H2WB 25.1(12) . . ?
H2WA Bk1 H4WB 116.6(14) . . ?
H2WA Bk1 H1WB 75.8(12) . . ?
H2WB Bk1 H4WB 120.2(14) . . ?
H2WB Bk1 H1WB 100.1(12) . . ?
H4WB Bk1 H1WB 96.4(13) . . ?
C3 O1 Bk1 93.77(13) . 3_666 ?
C1 O4 Bk1 92.99(13) . 4_576 ?
C1 O3 Bk1 94.78(13) . 4_576 ?
Bk1 O3W H3WA 117(3) . . ?
Bk1 O3W H3WB 137(3) . . ?
H3WA O3W H3WB 105(4) . . ?
Bk1 O4W H4WA 122(3) . . ?
Bk1 O4W H4WB 104(4) . . ?
H4WA O4W H4WB 108(4) . . ?
Bk1 O2W Bk1 135.96(7) . 4_575 ?
Bk1 O2W H2WA 103(3) 4_575 . ?
Bk1 O2W H2WA 121(3) . . ?
Bk1 O2W H2WB 124(3) . . ?
Bk1 O2W H2WB 30(3) 4_575 . ?
H2WA O2W H2WB 108(5) . . ?
Bk1 O2 Bk1 133.64(6) 3_666 . ?
C3 O2 Bk1 131.10(14) . . ?
C3 O2 Bk1 93.39(14) . 3_666 ?
Bk1 O1W H1WA 131(3) . . ?
Bk1 O1W H1WB 123(3) . . ?
H1WA O1W H1WB 104(4) . . ?
H1SA O1S H1SB 108(4) . . ?
C2 O1B Bk1 177.25(15) . . ?
O4 C1 Bk1 61.21(11) . 4_576 ?
O4 C1 C4 118.19(19) . . ?
O3 C1 Bk1 59.87(11) . 4_576 ?
O3 C1 O4 121.1(2) . . ?
O3 C1 C4 120.68(19) . . ?
C4 C1 Bk1 175.60(15) . 4_576 ?
O1 C3 Bk1 60.39(12) . 3_666 ?
O1 C3 O2 121.0(2) . . ?
O1 C3 C6 118.5(2) . . ?
O2 C3 Bk1 60.69(12) . 3_666 ?
O2 C3 C6 120.5(2) . . ?
C6 C3 Bk1 175.39(15) . 3_666 ?
C4 C6 C3 119.07(19) 3_667 . ?
C4 C6 C5 121.02(19) 3_667 . ?
C5 C6 C3 119.67(19) . . ?
O1B C2 Bk1 1.79(10) . . ?
O1B C2 O2B 125.3(2) . . ?
O1B C2 C5 118.21(19) . . ?
O2B C2 Bk1 126.98(14) . . ?
O2B C2 C5 116.40(19) . . ?
C5 C2 Bk1 116.61(13) . . ?
C6 C4 C1 119.42(19) 3_667 . ?
C5 C4 C1 120.09(19) . . ?
C5 C4 C6 120.22(19) . 3_667 ?
C6 C5 C2 121.78(19) . . ?
C4 C5 C6 118.73(19) . . ?
C4 C5 C2 119.41(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1SA O1 0.91(5) 1.85(5) 2.736(3) 165(4) 2_556
O1W H1WA O2B 0.89(4) 1.74(4) 2.632(2) 173(4) 2_556
O4W H4WA O1S 0.81(4) 1.92(4) 2.714(3) 168(4) 1_655
O1S H1SB O2B 0.79(4) 1.96(4) 2.737(3) 169(4) .
O2W H2WA O1S 0.76(5) 1.92(5) 2.673(3) 171(5) .
O4W H4WB O2 0.78(5) 1.95(5) 2.725(3) 174(5) .
O1W H1WB O3 0.83(4) 2.00(4) 2.823(2) 174(4) .

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
Bk1 O1 C3 O2 -3.7(2) 3_666 . . . ?
Bk1 O1 C3 C6 174.88(17) 3_666 . . . ?
Bk1 O4 C1 O3 1.9(2) 4_576 . . . ?
Bk1 O4 C1 C4 -175.04(17) 4_576 . . . ?
Bk1 O3 C1 O4 -1.9(2) 4_576 . . . ?
Bk1 O3 C1 C4 174.94(17) 4_576 . . . ?
Bk1 O2 C3 Bk1 165.71(18) . . . 3_666 ?
Bk1 O2 C3 O1 3.7(2) 3_666 . . . ?
Bk1 O2 C3 O1 169.38(14) . . . . ?
Bk1 O2 C3 C6 -9.1(3) . . . . ?
Bk1 O2 C3 C6 -174.86(17) 3_666 . . . ?
Bk1 C2 C5 C6 -84.3(2) . . . . ?
Bk1 C2 C5 C4 98.92(19) . . . . ?
O1 C3 C6 C4 44.1(3) . . . 3_667 ?
O1 C3 C6 C5 -130.2(2) . . . . ?
O4 C1 C4 C6 -46.7(3) . . . 3_667 ?
O4 C1 C4 C5 127.4(2) . . . . ?
O3 C1 C4 C6 136.4(2) . . . 3_667 ?
O3 C1 C4 C5 -49.5(3) . . . . ?
O2 C3 C6 C4 -137.3(2) . . . 3_667 ?
O2 C3 C6 C5 48.3(3) . . . . ?
O1B C2 C5 C6 -85.2(3) . . . . ?
O1B C2 C5 C4 98.0(2) . . . . ?
O2B C2 C5 C6 97.0(3) . . . . ?
O2B C2 C5 C4 -79.8(3) . . . . ?
C1 C4 C5 C6 -172.19(19) . . . . ?
C1 C4 C5 C2 4.6(3) . . . . ?
C3 C6 C5 C2 -4.4(3) . . . . ?
C3 C6 C5 C4 172.4(2) . . . . ?
C6 C4 C5 C6 1.9(3) 3_667 . . . ?
C6 C4 C5 C2 178.70(19) 3_667 . . . ?
C4 C6 C5 C2 -178.6(2) 3_667 . . . ?
C4 C6 C5 C4 -1.9(3) 3_667 . . . ?

_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
- Detector area scaling
;
