# 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_20210708-jsh_pl
_database_code_depnum_ccdc_archive 'CCDC 2122765'
loop_
_audit_author_name
_audit_author_address
jsh
;HeNan Normal University
China
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H88 B14 K2 N4 O12'
_chemical_formula_sum            'C24 H88 B14 K2 N4 O12'
_chemical_formula_weight         854.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 N1 K1 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.5487(3)
_cell_length_b                   9.1479(2)
_cell_length_c                   34.5522(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.294(2)
_cell_angle_gamma                90
_cell_volume                     5208.40(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.2780
_cell_measurement_theta_min      5.5270
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10316
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.498
_diffrn_reflns_theta_min         5.003
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  28.00   1.00    4.83    --  -35.62  20.00  58.00   93
  2  ω   -106.00 -50.00   1.00    4.83    --  -35.62 -20.00-108.00   56
  3  ω    -10.00  15.00   1.00    4.83    --   35.62 -20.00-108.00   25
  4  ω     33.00  59.00   1.00    4.83    --   35.62  20.00  58.00   26
  5  ω     82.00 108.00   1.00   19.30    --  107.12 -20.00-108.00   26
  6  ω    113.00 177.00   1.00   19.30    --  107.12  20.00  58.00   64
  7  ω     22.00 100.00   1.00    4.83    --   35.62  57.00-120.00   78
  8  ω     64.00 100.00   1.00    4.83    --   35.62 178.00-180.00   36
  9  ω     78.00 107.00   1.00    4.83    --   35.62-178.00-120.00   29
 10  ω     57.00  85.00   1.00    4.83    --   35.62 178.00-120.00   28
 11  ω     49.00  75.00   1.00   19.30    --  107.12 -61.00 120.00   26
 12  ω     83.00 113.00   1.00   19.30    --  107.12-111.00  90.00   30
 13  ω     37.00  63.00   1.00   19.30    --  107.12-111.00  90.00   26
 14  ω     69.00 178.00   1.00   19.30    --  107.12  15.00   0.00  109
 15  ω    140.00 176.00   1.00   19.30    --  107.12 111.00  60.00   36
 16  ω     37.00 112.00   1.00   19.30    --  107.12-111.00 -90.00   75
 17  ω    102.00 136.00   1.00   19.30    --  107.12 111.00  60.00   34
 18  ω     97.00 123.00   1.00   19.30    --  107.12 -61.00 120.00   26
 19  ω     45.00 108.00   1.00   19.30    --  107.12 -77.00 -30.00   63
 20  ω     37.00  66.00   1.00   19.30    --  107.12-111.00 -60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251389000
_diffrn_orient_matrix_UB_12      -0.0404314000
_diffrn_orient_matrix_UB_13      -0.0404870000
_diffrn_orient_matrix_UB_21      -0.0886649000
_diffrn_orient_matrix_UB_22      0.0175868000
_diffrn_orient_matrix_UB_23      -0.0173091000
_diffrn_orient_matrix_UB_31      0.0158808000
_diffrn_orient_matrix_UB_32      0.1624157000
_diffrn_orient_matrix_UB_33      -0.0082306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4179
_reflns_number_total             4924
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.082
_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)+(0.0844P)²+1.6958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 B2-H3D
 2 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C1(H1C,H1D), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.18796(3) -0.31615(5) 0.35646(2) 0.02782(16) Uani 1 1 d . . . . .
O4 O 0.23731(10) -0.02061(18) 0.36127(6) 0.0428(4) Uani 1 1 d . . . . .
O1 O 0.13742(9) -0.60415(18) 0.35313(5) 0.0369(4) Uani 1 1 d . . . . .
O3 O 0.18520(9) -0.1441(2) 0.28916(5) 0.0419(4) Uani 1 1 d . . . . .
O5 O 0.27681(9) -0.21353(19) 0.42537(4) 0.0330(4) Uani 1 1 d . . . . .
O6 O 0.18898(8) -0.48212(17) 0.42687(4) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.10160(9) -0.4157(2) 0.28849(4) 0.0423(4) Uani 1 1 d . . . . .
N2 N 0.52173(11) -0.1689(2) 0.44723(6) 0.0315(4) Uani 1 1 d . . . . .
N1 N 0.44035(10) -0.3296(2) 0.39553(5) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.18617(18) 0.0090(4) 0.29546(10) 0.0590(8) Uani 1 1 d . . . . .
C6 C 0.25368(17) 0.0454(3) 0.32582(10) 0.0555(7) Uani 1 1 d . . . . .
H6A H 0.305850 0.008734 0.317750 0.067 Uiso 1 1 calc R U . . .
H6B H 0.257885 0.152721 0.329112 0.067 Uiso 1 1 calc R U . . .
C7 C 0.29801(16) 0.0096(3) 0.39195(9) 0.0500(7) Uani 1 1 d . . . . .
H7A H 0.304306 0.116556 0.395396 0.060 Uiso 1 1 calc R U . . .
H7B H 0.350681 -0.031345 0.385763 0.060 Uiso 1 1 calc R U . . .
C8 C 0.27311(16) -0.0582(3) 0.42851(8) 0.0500(7) Uani 1 1 d . . . . .
H8A H 0.309798 -0.024849 0.451039 0.060 Uiso 1 1 calc R U . . .
H8B H 0.217165 -0.027672 0.432660 0.060 Uiso 1 1 calc R U . . .
C9 C 0.25530(13) -0.2820(3) 0.46005(6) 0.0411(6) Uani 1 1 d . . . . .
H9A H 0.201063 -0.247927 0.466044 0.049 Uiso 1 1 calc R U . . .
H9B H 0.295083 -0.255471 0.482094 0.049 Uiso 1 1 calc R U . . .
C10 C 0.25427(13) -0.4433(3) 0.45468(6) 0.0386(6) Uani 1 1 d . . . . .
H10A H 0.306325 -0.475929 0.445583 0.046 Uiso 1 1 calc R U . . .
H10B H 0.247556 -0.492036 0.479762 0.046 Uiso 1 1 calc R U . . .
C11 C 0.18894(14) -0.6349(3) 0.41886(7) 0.0385(5) Uani 1 1 d . . . . .
H11A H 0.182388 -0.690481 0.442960 0.046 Uiso 1 1 calc R U . . .
H11B H 0.241291 -0.663400 0.409301 0.046 Uiso 1 1 calc R U . . .
C12 C 0.12107(15) -0.6703(3) 0.38893(8) 0.0398(5) Uani 1 1 d . . . . .
H12A H 0.116261 -0.777557 0.385667 0.048 Uiso 1 1 calc R U . . .
H12B H 0.069264 -0.632673 0.397197 0.048 Uiso 1 1 calc R U . . .
C1 C 0.07619(17) -0.6331(3) 0.32253(8) 0.0498(7) Uani 1 1 d . . . . .
H1C H 0.024344 -0.587612 0.328272 0.060 Uiso 1 1 calc R U . . .
H1D H 0.067662 -0.739799 0.319630 0.060 Uiso 1 1 calc R U . . .
C2 C 0.10360(17) -0.5705(4) 0.28602(7) 0.0540(8) Uani 1 1 d . . . . .
H2C H 0.159448 -0.603722 0.282655 0.065 Uiso 1 1 calc R U . . .
H2D H 0.067428 -0.604009 0.263344 0.065 Uiso 1 1 calc R U . . .
C3 C 0.12474(16) -0.3456(4) 0.25438(7) 0.0562(9) Uani 1 1 d . . . . .
H3A H 0.086971 -0.373697 0.231710 0.067 Uiso 1 1 calc R U . . .
H3B H 0.180108 -0.376698 0.249362 0.067 Uiso 1 1 calc R U . . .
C4 C 0.12274(16) -0.1850(4) 0.25992(8) 0.0597(9) Uani 1 1 d . . . . .
H4A H 0.131163 -0.135019 0.235195 0.072 Uiso 1 1 calc R U . . .
H4B H 0.069189 -0.155213 0.267880 0.072 Uiso 1 1 calc R U . . .
B5 B 0.52414(16) -0.2888(3) 0.47978(8) 0.0339(5) Uani 1 1 d . . . . .
B4 B 0.51466(15) -0.2225(3) 0.40360(7) 0.0340(5) Uani 1 1 d . . . . .
B3 B 0.41725(14) -0.3597(3) 0.35107(7) 0.0300(5) Uani 1 1 d . . . . .
B7 B 0.57227(18) -0.2238(4) 0.52631(9) 0.0497(8) Uani 1 1 d . . . . .
B6 B 0.46791(17) -0.2462(3) 0.52036(8) 0.0388(6) Uani 1 1 d . . . . .
B2 B 0.45035(18) -0.5273(4) 0.33387(8) 0.0471(7) Uani 1 1 d D . . . .
B1 B 0.34721(16) -0.5111(3) 0.34228(7) 0.0373(6) Uani 1 1 d . . . . .
H1A H 0.3978(17) -0.295(3) 0.4055(8) 0.035(7) Uiso 1 1 d . . . . .
H4C H 0.5714(17) -0.287(3) 0.3988(8) 0.046(8) Uiso 1 1 d . . . . .
H1E H 0.3042(18) -0.498(3) 0.3169(9) 0.051(8) Uiso 1 1 d . . . . .
H1B H 0.4514(17) -0.412(4) 0.4068(8) 0.042(8) Uiso 1 1 d . . . . .
H2A H 0.4840(19) -0.104(4) 0.4519(9) 0.048(8) Uiso 1 1 d . . . . .
H6C H 0.4428(18) -0.342(3) 0.5366(9) 0.048(8) Uiso 1 1 d . . . . .
H6D H 0.428(2) -0.152(4) 0.5108(10) 0.057(9) Uiso 1 1 d . . . . .
H1F H 0.3240(19) -0.523(4) 0.3704(10) 0.060(9) Uiso 1 1 d . . . . .
H5C H 0.4639(19) -0.345(3) 0.4782(9) 0.057(9) Uiso 1 1 d . . . . .
H7C H 0.602(2) -0.123(4) 0.5162(10) 0.062(9) Uiso 1 1 d . . . . .
H2B H 0.569(2) -0.115(4) 0.4515(9) 0.059(9) Uiso 1 1 d . . . . .
H4D H 0.5080(15) -0.128(3) 0.3849(8) 0.037(7) Uiso 1 1 d . . . . .
H7D H 0.523(2) -0.185(4) 0.5467(11) 0.065(10) Uiso 1 1 d . . . . .
H7E H 0.608(2) -0.303(4) 0.5424(11) 0.073(11) Uiso 1 1 d . . . . .
H5D H 0.5667(19) -0.381(4) 0.4750(9) 0.054(9) Uiso 1 1 d . . . . .
H5A H 0.195(2) 0.061(4) 0.2715(11) 0.072(11) Uiso 1 1 d . . . . .
H5B H 0.133(2) 0.041(4) 0.3049(9) 0.056(9) Uiso 1 1 d . . . . .
H3C H 0.3805(17) -0.268(4) 0.3361(9) 0.048(8) Uiso 1 1 d . . . . .
H2E H 0.4568(18) -0.544(4) 0.3039(9) 0.054(8) Uiso 1 1 d . . . . .
H2F H 0.4942(19) -0.569(4) 0.3558(9) 0.057(9) Uiso 1 1 d . . . . .
H2G H 0.3872(19) -0.619(4) 0.3372(9) 0.055(9) Uiso 1 1 d . . . . .
H3D H 0.483(2) -0.329(2) 0.3375(12) 0.084(13) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O4 2.8247(17) . ?
K1 O1 2.7634(17) . ?
K1 O3 2.8043(17) . ?
K1 O5 2.8403(15) . ?
K1 O6 2.8666(15) . ?
K1 O2 2.7870(16) . ?
K1 B4 3.445(2) 8_445 ?
K1 B1 3.257(3) . ?
K1 H1E 2.97(3) . ?
K1 H1F 2.95(3) . ?
O4 C6 1.414(3) . ?
O4 C7 1.419(3) . ?
O1 C12 1.425(3) . ?
O1 C1 1.420(3) . ?
O3 C5 1.418(4) . ?
O3 C4 1.427(3) . ?
O5 C8 1.427(3) . ?
O5 C9 1.426(3) . ?
O6 C10 1.423(3) . ?
O6 C11 1.425(3) . ?
O2 C2 1.419(4) . ?
O2 C3 1.424(3) . ?
N2 B5 1.569(3) . ?
N2 B4 1.579(3) . ?
N2 H2A 0.89(3) . ?
N2 H2B 0.92(3) . ?
N1 B4 1.577(3) . ?
N1 B3 1.573(3) . ?
N1 H1A 0.87(3) . ?
N1 H1B 0.86(3) . ?
C5 C6 1.498(5) . ?
C5 H5A 0.98(4) . ?
C5 H5B 1.00(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.486(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.490(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.493(4) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.482(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
B5 B7 1.827(4) . ?
B5 B6 1.796(4) . ?
B5 H5C 1.12(3) . ?
B5 H5D 1.12(3) . ?
B4 H4C 1.13(3) . ?
B4 H4D 1.08(3) . ?
B3 B2 1.751(4) . ?
B3 B1 1.814(4) . ?
B3 H3C 1.13(3) . ?
B3 H3D 1.25(4) . ?
B7 B6 1.732(4) . ?
B7 H7C 1.11(4) . ?
B7 H7D 1.18(4) . ?
B7 H7E 1.07(4) . ?
B6 H6C 1.14(3) . ?
B6 H6D 1.12(3) . ?
B6 H7D 1.34(4) . ?
B2 B1 1.764(4) . ?
B2 H2E 1.06(3) . ?
B2 H2F 1.07(3) . ?
B2 H2G 1.35(3) . ?
B1 H1E 1.08(3) . ?
B1 H1F 1.08(3) . ?
B1 H2G 1.21(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
O4 K1 O5 60.64(5) . . ?
O4 K1 O6 118.55(5) . . ?
O4 K1 B4 97.05(6) . 8_445 ?
O4 K1 B1 107.43(6) . . ?
O4 K1 H1E 111.6(6) . . ?
O4 K1 H1F 113.1(6) . . ?
O1 K1 O4 178.67(5) . . ?
O1 K1 O3 121.25(5) . . ?
O1 K1 O5 118.77(5) . . ?
O1 K1 O6 60.56(5) . . ?
O1 K1 O2 61.56(5) . . ?
O1 K1 B4 81.70(6) . 8_445 ?
O1 K1 B1 73.59(6) . . ?
O1 K1 H1E 69.7(6) . . ?
O1 K1 H1F 67.6(6) . . ?
O3 K1 O4 59.62(6) . . ?
O3 K1 O5 118.50(6) . . ?
O3 K1 O6 177.77(5) . . ?
O3 K1 B4 112.58(5) . 8_445 ?
O3 K1 B1 97.70(6) . . ?
O3 K1 H1E 84.0(6) . . ?
O3 K1 H1F 116.7(7) . . ?
O5 K1 O6 60.10(5) . . ?
O5 K1 B4 87.64(5) . 8_445 ?
O5 K1 B1 86.77(5) . . ?
O5 K1 H1E 105.3(6) . . ?
O5 K1 H1F 75.3(7) . . ?
O6 K1 B4 65.98(5) . 8_445 ?
O6 K1 B1 84.04(6) . . ?
O6 K1 H1E 98.0(6) . . ?
O6 K1 H1F 65.0(7) . . ?
O2 K1 O4 119.03(6) . . ?
O2 K1 O3 61.10(6) . . ?
O2 K1 O5 179.55(5) . . ?
O2 K1 O6 120.31(5) . . ?
O2 K1 B4 92.72(6) . 8_445 ?
O2 K1 B1 93.07(6) . . ?
O2 K1 H1E 74.5(6) . . ?
O2 K1 H1F 104.6(7) . . ?
B4 K1 H1E 151.4(6) 8_445 . ?
B4 K1 H1F 130.2(7) 8_445 . ?
B1 K1 B4 148.00(7) . 8_445 ?
B1 K1 H1E 19.3(6) . . ?
B1 K1 H1F 19.3(7) . . ?
H1E K1 H1F 36.6(8) . . ?
C6 O4 K1 115.80(17) . . ?
C6 O4 C7 112.7(2) . . ?
C7 O4 K1 114.29(14) . . ?
C12 O1 K1 116.72(13) . . ?
C1 O1 K1 113.65(16) . . ?
C1 O1 C12 112.80(18) . . ?
C5 O3 K1 115.35(17) . . ?
C5 O3 C4 111.4(2) . . ?
C4 O3 K1 113.30(15) . . ?
C8 O5 K1 111.74(14) . . ?
C9 O5 K1 114.15(12) . . ?
C9 O5 C8 110.97(19) . . ?
C10 O6 K1 112.67(12) . . ?
C10 O6 C11 111.27(18) . . ?
C11 O6 K1 110.78(12) . . ?
C2 O2 K1 111.31(14) . . ?
C2 O2 C3 112.9(2) . . ?
C3 O2 K1 113.20(14) . . ?
B5 N2 B4 117.51(19) . . ?
B5 N2 H2A 108(2) . . ?
B5 N2 H2B 107(2) . . ?
B4 N2 H2A 113(2) . . ?
B4 N2 H2B 108(2) . . ?
H2A N2 H2B 102(3) . . ?
B4 N1 H1A 110.5(18) . . ?
B4 N1 H1B 109.6(19) . . ?
B3 N1 B4 113.39(16) . . ?
B3 N1 H1A 108.4(18) . . ?
B3 N1 H1B 108.0(19) . . ?
H1A N1 H1B 107(3) . . ?
O3 C5 C6 108.9(2) . . ?
O3 C5 H5A 110(2) . . ?
O3 C5 H5B 109.7(19) . . ?
C6 C5 H5A 109(2) . . ?
C6 C5 H5B 109.0(19) . . ?
H5A C5 H5B 109(3) . . ?
O4 C6 C5 108.8(2) . . ?
O4 C6 H6A 109.9 . . ?
O4 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 H7A 110.0 . . ?
O4 C7 H7B 110.0 . . ?
O4 C7 C8 108.6(2) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O5 C8 C7 109.32(19) . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
O5 C9 C10 109.39(17) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O6 C10 C9 109.34(18) . . ?
O6 C10 H10A 109.8 . . ?
O6 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
O6 C11 H11A 109.8 . . ?
O6 C11 H11B 109.8 . . ?
O6 C11 C12 109.54(18) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
O1 C12 C11 108.59(18) . . ?
O1 C12 H12A 110.0 . . ?
O1 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O1 C1 H1C 110.1 . . ?
O1 C1 H1D 110.1 . . ?
O1 C1 C2 107.80(19) . . ?
H1C C1 H1D 108.5 . . ?
C2 C1 H1C 110.1 . . ?
C2 C1 H1D 110.1 . . ?
O2 C2 C1 108.8(2) . . ?
O2 C2 H2C 109.9 . . ?
O2 C2 H2D 109.9 . . ?
C1 C2 H2C 109.9 . . ?
C1 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
O2 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
O2 C3 C4 109.2(2) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O3 C4 C3 109.1(2) . . ?
O3 C4 H4A 109.9 . . ?
O3 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N2 B5 B7 112.5(2) . . ?
N2 B5 B6 115.3(2) . . ?
N2 B5 H5C 108.8(17) . . ?
N2 B5 H5D 113.4(16) . . ?
B7 B5 H5C 120.5(17) . . ?
B7 B5 H5D 98.4(16) . . ?
B6 B5 B7 57.14(15) . . ?
B6 B5 H5C 67.3(17) . . ?
B6 B5 H5D 130.9(16) . . ?
H5C B5 H5D 102(2) . . ?
K1 B4 H4C 41.2(15) 8_545 . ?
K1 B4 H4D 71.2(14) 8_545 . ?
N2 B4 K1 115.34(13) . 8_545 ?
N2 B4 H4C 108.1(15) . . ?
N2 B4 H4D 108.4(15) . . ?
N1 B4 K1 130.54(14) . 8_545 ?
N1 B4 N2 110.46(17) . . ?
N1 B4 H4C 107.1(15) . . ?
N1 B4 H4D 111.0(14) . . ?
H4C B4 H4D 112(2) . . ?
N1 B3 B2 115.44(19) . . ?
N1 B3 B1 113.04(17) . . ?
N1 B3 H3C 112.9(16) . . ?
N1 B3 H3D 100.6(18) . . ?
B2 B3 B1 59.28(17) . . ?
B2 B3 H3C 131.6(16) . . ?
B2 B3 H3D 76.2(11) . . ?
B1 B3 H3C 100.3(15) . . ?
B1 B3 H3D 132.2(13) . . ?
H3C B3 H3D 96(2) . . ?
B5 B7 H7C 99.3(17) . . ?
B5 B7 H7D 110.5(17) . . ?
B5 B7 H7E 114(2) . . ?
B6 B7 B5 60.54(15) . . ?
B6 B7 H7C 121.4(17) . . ?
B6 B7 H7D 50.8(17) . . ?
B6 B7 H7E 119(2) . . ?
H7C B7 H7D 107(2) . . ?
H7C B7 H7E 119(3) . . ?
H7D B7 H7E 106(3) . . ?
B5 B6 H6C 117.1(15) . . ?
B5 B6 H6D 105.6(17) . . ?
B5 B6 H7D 104.7(15) . . ?
B7 B6 B5 62.33(16) . . ?
B7 B6 H6C 115.9(15) . . ?
B7 B6 H6D 119.7(17) . . ?
B7 B6 H7D 43.0(15) . . ?
H6C B6 H6D 121(2) . . ?
H6C B6 H7D 104(2) . . ?
H6D B6 H7D 103(2) . . ?
B3 B2 B1 62.14(15) . . ?
B3 B2 H2E 121.4(18) . . ?
B3 B2 H2F 106.7(18) . . ?
B3 B2 H2G 104.2(14) . . ?
B1 B2 H2E 111.0(16) . . ?
B1 B2 H2F 121.0(17) . . ?
B1 B2 H2G 43.2(14) . . ?
H2E B2 H2F 121(2) . . ?
H2E B2 H2G 98(2) . . ?
H2F B2 H2G 101(2) . . ?
K1 B1 H1E 65.3(16) . . ?
K1 B1 H1F 63.9(17) . . ?
K1 B1 H2G 158.4(15) . . ?
B3 B1 K1 94.01(14) . . ?
B3 B1 H1E 114.5(16) . . ?
B3 B1 H1F 101.5(18) . . ?
B3 B1 H2G 107.2(15) . . ?
B2 B1 K1 151.60(19) . . ?
B2 B1 B3 58.58(16) . . ?
B2 B1 H1E 116.7(16) . . ?
B2 B1 H1F 124.7(17) . . ?
B2 B1 H2G 49.9(15) . . ?
H1E B1 H1F 118(2) . . ?
H1E B1 H2G 107(2) . . ?
H1F B1 H2G 107(2) . . ?

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
K1 O4 C6 C5 46.5(3) . . . . ?
K1 O4 C7 C8 -48.0(2) . . . . ?
K1 O1 C12 C11 -46.3(2) . . . . ?
K1 O1 C1 C2 49.4(3) . . . . ?
K1 O3 C5 C6 50.1(3) . . . . ?
K1 O3 C4 C3 -48.3(2) . . . . ?
K1 O5 C8 C7 -52.7(2) . . . . ?
K1 O5 C9 C10 48.76(19) . . . . ?
K1 O6 C10 C9 50.98(18) . . . . ?
K1 O6 C11 C12 -52.40(19) . . . . ?
K1 O2 C2 C1 53.0(2) . . . . ?
K1 O2 C3 C4 -51.0(2) . . . . ?
O4 C7 C8 O5 68.8(3) . . . . ?
O1 C1 C2 O2 -69.9(3) . . . . ?
O3 C5 C6 O4 -63.9(3) . . . . ?
O5 C9 C10 O6 -67.9(2) . . . . ?
O6 C11 C12 O1 66.9(2) . . . . ?
O2 C3 C4 O3 67.4(3) . . . . ?
N2 B5 B7 B6 106.4(2) . . . . ?
N2 B5 B6 B7 -101.5(2) . . . . ?
N1 B3 B2 B1 102.8(2) . . . . ?
N1 B3 B1 K1 81.03(17) . . . . ?
N1 B3 B1 B2 -106.9(2) . . . . ?
C5 O3 C4 C3 179.7(2) . . . . ?
C6 O4 C7 C8 177.1(2) . . . . ?
C7 O4 C6 C5 -179.3(2) . . . . ?
C8 O5 C9 C10 176.09(18) . . . . ?
C9 O5 C8 C7 178.65(19) . . . . ?
C10 O6 C11 C12 -178.56(17) . . . . ?
C11 O6 C10 C9 176.09(17) . . . . ?
C12 O1 C1 C2 -174.8(2) . . . . ?
C1 O1 C12 C11 179.4(2) . . . . ?
C2 O2 C3 C4 -178.7(2) . . . . ?
C3 O2 C2 C1 -178.4(2) . . . . ?
C4 O3 C5 C6 -179.0(2) . . . . ?
B5 N2 B4 K1 -107.87(18) . . . 8_545 ?
B5 N2 B4 N1 52.9(3) . . . . ?
B4 N2 B5 B7 156.65(19) . . . . ?
B4 N2 B5 B6 -140.3(2) . . . . ?
B4 N1 B3 B2 101.9(2) . . . . ?
B4 N1 B3 B1 167.5(2) . . . . ?
B3 N1 B4 K1 -36.1(3) . . . 8_545 ?
B3 N1 B4 N2 167.00(19) . . . . ?
B3 B2 B1 K1 16.8(3) . . . . ?
B2 B3 B1 K1 -172.10(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.167 0.250 7.2 0.1 ?
2 0.000 0.833 0.750 7.2 0.1 ?
3 0.178 0.250 0.228 7.2 0.0 ?
4 0.178 0.750 0.728 7.2 0.0 ?
5 0.322 0.250 0.272 7.2 0.0 ?
6 0.322 0.750 0.772 7.2 0.0 ?
7 0.500 0.333 0.250 7.2 0.1 ?
8 0.500 0.667 0.750 7.2 0.1 ?
9 0.678 0.250 0.228 7.2 0.0 ?
10 0.678 0.750 0.728 7.2 0.0 ?
11 0.822 0.250 0.272 7.2 0.0 ?
12 0.822 0.750 0.772 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.847
_oxdiff_exptl_absorpt_empirical_full_min 0.583
