# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_klb-31
_database_code_depnum_ccdc_archive 'CCDC 2366072'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 B2 S3'
_chemical_formula_sum            'C48 H50 B2 S3'
_chemical_formula_weight         744.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         SCNB
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6674(2)
_cell_length_b                   20.0273(4)
_cell_length_c                   16.7069(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.1670(10)
_cell_angle_gamma                90
_cell_volume                     4221.21(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12041
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.4770
_cell_measurement_theta_min      3.4300
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.609
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29111
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -44.00   1.00    0.45    --  -48.45-166.00 -37.00   51
  2  ω    -86.00  -3.00   1.00    0.45    --  -48.45 116.00-161.00   83
  3  ω     34.00  59.00   1.00    0.45    --   48.45-116.00 109.00   25
  4  ω     63.00  88.00   1.00    0.45    --   48.45-166.00 -37.00   25
  5  ω   -142.00-117.00   1.00    2.00    --  -86.25-116.00 109.00   25
  6  ω    -74.00 -49.00   1.00    2.00    --  -86.25 116.00-161.00   25
  7  ω   -118.00 -93.00   1.00    2.00    --  -86.25-166.00 -37.00   25
  8  ω    -87.00 -31.00   1.00    2.00    --  -86.25 166.00 -15.00   56
  9  ω     95.00 120.00   1.00    2.00    --  100.87-166.00 -37.00   25
 10  ω     67.00 158.00   1.00    2.00    --  100.87 166.00 -15.00   91
 11  ω     31.00 112.00   1.00    2.00    --  100.87-116.00 109.00   81
 12  ω   -120.00 -70.00   1.00    0.45    --  -48.45-125.00 -30.00   50
 13  ω   -117.00 -70.00   1.00    0.45    --  -48.45-125.00 150.00   47
 14  ω   -159.00 -84.00   1.00    2.00    --  -86.25 -99.00 150.00   75
 15  ω     32.00 108.00   1.00    2.00    --  100.87 -57.00 120.00   76
 16  ω    101.00 171.00   1.00    2.00    --  100.87  57.00 -90.00   70
 17  ω     89.00 170.00   1.00    2.00    --  100.87  19.00 150.00   81
 18  ω     32.00 107.00   1.00    2.00    --  100.87 -99.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0533419000
_diffrn_orient_matrix_UB_12      0.0681418000
_diffrn_orient_matrix_UB_13      0.0183069000
_diffrn_orient_matrix_UB_21      0.1098003000
_diffrn_orient_matrix_UB_22      -0.0335578000
_diffrn_orient_matrix_UB_23      0.0042834000
_diffrn_orient_matrix_UB_31      0.0046572000
_diffrn_orient_matrix_UB_32      0.0122181000
_diffrn_orient_matrix_UB_33      -0.0906135000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5942
_reflns_number_total             7446
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     65.72
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.118
_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)+(0.1484P)²+0.9805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C42(H42), C35(H35), C9(H9), C44(H44), C27(H27),
 C33(H33), C11(H11), C18(H18), C20(H20), C29(H29), C28(H28)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C37(H37A,H37B,H37C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C), C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C13(H13A,H13B,H13C), C47(H47A,
 H47B,H47C), C15(H15A,H15B,H15C), C46(H46A,H46B,H46C), C39(H39A,H39B,H39C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.26234(6) 0.63798(4) 0.80516(5) 0.0545(3) Uani 1 1 d . . . . .
S3 S 0.35020(6) 0.64304(5) 0.64019(5) 0.0556(3) Uani 1 1 d . . . . .
S2 S 0.20104(6) 0.59983(5) 0.62957(5) 0.0574(3) Uani 1 1 d . . . . .
C1 C 0.0615(2) 0.56876(16) 0.75428(17) 0.0467(6) Uani 1 1 d . . . . .
C25 C 0.4706(2) 0.69700(16) 0.78541(18) 0.0466(6) Uani 1 1 d . . . . .
C6 C -0.0382(2) 0.59363(15) 0.72413(18) 0.0472(7) Uani 1 1 d . . . . .
C31 C 0.5890(2) 0.62234(16) 0.70934(19) 0.0481(7) Uani 1 1 d . . . . .
C36 C 0.6204(2) 0.64263(17) 0.6344(2) 0.0525(7) Uani 1 1 d . . . . .
C16 C 0.1681(3) 0.48677(16) 0.8468(2) 0.0509(7) Uani 1 1 d . . . . .
C2 C 0.0652(2) 0.51489(16) 0.80923(19) 0.0484(7) Uani 1 1 d . . . . .
C8 C -0.0767(2) 0.64399(16) 0.5861(2) 0.0488(7) Uani 1 1 d . . . . .
C26 C 0.4615(3) 0.75080(17) 0.83885(19) 0.0518(7) Uani 1 1 d . . . . .
C5 C -0.1306(3) 0.56500(17) 0.74693(19) 0.0516(7) Uani 1 1 d . . . . .
H5 H -0.197377 0.581371 0.724850 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0495(2) 0.65313(16) 0.6689(2) 0.0491(7) Uani 1 1 d . . . . .
C4 C -0.1267(3) 0.51295(18) 0.8014(2) 0.0558(8) Uani 1 1 d . . . . .
H4 H -0.190302 0.494689 0.818154 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3581(3) 0.78320(15) 0.85096(19) 0.0493(7) Uani 1 1 d . . . . .
C3 C -0.0293(3) 0.48753(17) 0.8315(2) 0.0546(7) Uani 1 1 d . . . . .
H3 H -0.026825 0.450944 0.867811 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2202(3) 0.86043(16) 0.8060(2) 0.0554(8) Uani 1 1 d . . . . .
H42 H 0.189033 0.889918 0.766099 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5729(3) 0.67423(16) 0.77130(19) 0.0498(7) Uani 1 1 d . . . . .
C21 C 0.2257(3) 0.44053(17) 0.8072(2) 0.0544(7) Uani 1 1 d . . . . .
C12 C -0.0392(3) 0.71764(17) 0.7006(2) 0.0546(7) Uani 1 1 d . . . . .
C35 C 0.6351(3) 0.59456(19) 0.5768(2) 0.0558(8) Uani 1 1 d . . . . .
H35 H 0.655077 0.608322 0.525842 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5753(2) 0.55433(17) 0.7249(2) 0.0525(7) Uani 1 1 d . . . . .
C9 C -0.0918(3) 0.70020(18) 0.5369(2) 0.0547(7) Uani 1 1 d . . . . .
H9 H -0.109771 0.694249 0.480925 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2168(3) 0.80783(17) 0.9341(2) 0.0539(7) Uani 1 1 d . . . . .
H44 H 0.182977 0.800526 0.981798 0.065 Uiso 1 1 calc R U . . .
C43 C 0.1728(3) 0.85259(17) 0.8771(2) 0.0556(8) Uani 1 1 d . . . . .
C27 C 0.5524(3) 0.7779(2) 0.8797(2) 0.0634(9) Uani 1 1 d . . . . .
H27 H 0.545766 0.813736 0.916197 0.076 Uiso 1 1 calc R U . . .
C14 C -0.0899(3) 0.57480(17) 0.5512(2) 0.0556(7) Uani 1 1 d . . . . .
H14A H -0.022955 0.550331 0.560538 0.083 Uiso 1 1 calc R U . . .
H14B H -0.109939 0.577946 0.493238 0.083 Uiso 1 1 calc R U . . .
H14C H -0.145473 0.551148 0.576971 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2030(3) 0.50601(17) 0.9260(2) 0.0533(7) Uani 1 1 d . . . . .
C10 C -0.0813(3) 0.76449(18) 0.5675(2) 0.0592(8) Uani 1 1 d . . . . .
C33 C 0.5915(3) 0.50802(18) 0.6658(2) 0.0589(8) Uani 1 1 d . . . . .
H33 H 0.581705 0.461943 0.676422 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0549(3) 0.77242(17) 0.6493(2) 0.0593(8) Uani 1 1 d . . . . .
H11 H -0.047366 0.816199 0.670986 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2953(3) 0.47786(19) 0.9623(2) 0.0596(8) Uani 1 1 d . . . . .
H18 H 0.319501 0.491262 1.015380 0.072 Uiso 1 1 calc R U . . .
C45 C 0.3094(3) 0.77354(16) 0.92241(19) 0.0519(7) Uani 1 1 d . . . . .
C20 C 0.3175(3) 0.41319(18) 0.8464(2) 0.0595(8) Uani 1 1 d . . . . .
H20 H 0.356645 0.381395 0.818928 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6389(3) 0.7152(2) 0.6169(2) 0.0641(9) Uani 1 1 d . . . . .
H37A H 0.579654 0.741782 0.633465 0.096 Uiso 1 1 calc R U . . .
H37B H 0.644185 0.721130 0.559207 0.096 Uiso 1 1 calc R U . . .
H37C H 0.704951 0.729962 0.646771 0.096 Uiso 1 1 calc R U . . .
C23 C 0.1436(3) 0.5573(2) 0.9707(2) 0.0639(9) Uani 1 1 d . . . . .
H23A H 0.136852 0.598677 0.939337 0.096 Uiso 1 1 calc R U . . .
H23B H 0.182487 0.566370 1.023002 0.096 Uiso 1 1 calc R U . . .
H23C H 0.072852 0.540232 0.978913 0.096 Uiso 1 1 calc R U . . .
C41 C 0.3121(3) 0.82635(16) 0.7917(2) 0.0541(7) Uani 1 1 d . . . . .
C19 C 0.3533(3) 0.43106(19) 0.9242(2) 0.0604(8) Uani 1 1 d . . . . .
C22 C 0.1919(3) 0.4179(2) 0.7224(2) 0.0654(9) Uani 1 1 d . . . . .
H22A H 0.117249 0.404408 0.718652 0.098 Uiso 1 1 calc R U . . .
H22B H 0.235596 0.379853 0.708779 0.098 Uiso 1 1 calc R U . . .
H22C H 0.201001 0.454619 0.684965 0.098 Uiso 1 1 calc R U . . .
C34 C 0.6217(3) 0.52718(18) 0.5910(2) 0.0574(8) Uani 1 1 d . . . . .
C29 C 0.6617(3) 0.7020(2) 0.8140(2) 0.0622(9) Uani 1 1 d . . . . .
H29 H 0.730162 0.685383 0.805762 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6519(3) 0.7534(2) 0.8681(2) 0.0684(10) Uani 1 1 d . . . . .
H28 H 0.713133 0.771776 0.897028 0.082 Uiso 1 1 calc R U . . .
C38 C 0.5430(3) 0.5315(2) 0.8049(2) 0.0663(9) Uani 1 1 d . . . . .
H38A H 0.585284 0.555030 0.848123 0.100 Uiso 1 1 calc R U . . .
H38B H 0.554887 0.483302 0.810613 0.100 Uiso 1 1 calc R U . . .
H38C H 0.467667 0.541247 0.808245 0.100 Uiso 1 1 calc R U . . .
C48 C 0.0758(3) 0.8925(2) 0.8931(3) 0.0653(9) Uani 1 1 d . . . . .
H48A H 0.060033 0.924854 0.849667 0.098 Uiso 1 1 calc R U . . .
H48B H 0.089077 0.916262 0.944324 0.098 Uiso 1 1 calc R U . . .
H48C H 0.015320 0.862325 0.895778 0.098 Uiso 1 1 calc R U . . .
C13 C -0.0142(3) 0.72946(19) 0.7896(2) 0.0634(9) Uani 1 1 d . . . . .
H13A H -0.047300 0.694452 0.819766 0.095 Uiso 1 1 calc R U . . .
H13B H -0.041826 0.773132 0.803932 0.095 Uiso 1 1 calc R U . . .
H13C H 0.062769 0.728465 0.802694 0.095 Uiso 1 1 calc R U . . .
B2 B 0.3678(3) 0.66217(17) 0.7448(2) 0.0465(7) Uani 1 1 d . . . . .
B1 B 0.1686(3) 0.60077(17) 0.7310(2) 0.0462(7) Uani 1 1 d . . . . .
C47 C 0.3618(4) 0.8377(2) 0.7140(2) 0.0678(10) Uani 1 1 d . . . . .
H47A H 0.435754 0.851612 0.725860 0.102 Uiso 1 1 calc R U . . .
H47B H 0.322678 0.872755 0.682896 0.102 Uiso 1 1 calc R U . . .
H47C H 0.359248 0.796273 0.682724 0.102 Uiso 1 1 calc R U . . .
C15 C -0.1013(4) 0.8245(2) 0.5134(3) 0.0760(11) Uani 1 1 d . . . . .
H15A H -0.034858 0.838107 0.492269 0.114 Uiso 1 1 calc R U . . .
H15B H -0.128448 0.861426 0.544183 0.114 Uiso 1 1 calc R U . . .
H15C H -0.153518 0.812986 0.468679 0.114 Uiso 1 1 calc R U . . .
C46 C 0.3549(3) 0.72485(19) 0.9855(2) 0.0635(9) Uani 1 1 d . . . . .
H46A H 0.373804 0.683188 0.959518 0.095 Uiso 1 1 calc R U . . .
H46B H 0.302059 0.715576 1.023415 0.095 Uiso 1 1 calc R U . . .
H46C H 0.418363 0.744197 1.014471 0.095 Uiso 1 1 calc R U . . .
C39 C 0.6390(3) 0.4757(2) 0.5274(2) 0.0701(10) Uani 1 1 d . . . . .
H39A H 0.594913 0.486640 0.477897 0.105 Uiso 1 1 calc R U . . .
H39B H 0.619578 0.431447 0.546298 0.105 Uiso 1 1 calc R U . . .
H39C H 0.713826 0.475662 0.516664 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4517(3) 0.4001(2) 0.9666(3) 0.0730(11) Uani 1 1 d . . . . .
H24A H 0.496388 0.435139 0.992738 0.110 Uiso 1 1 calc R U . . .
H24B H 0.491220 0.376569 0.927341 0.110 Uiso 1 1 calc R U . . .
H24C H 0.431399 0.368340 1.007147 0.110 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
S1 B2 1.811(4) . ?
S1 B1 1.799(4) . ?
S3 S2 2.0712(11) . ?
S3 B2 1.783(4) . ?
S2 B1 1.779(4) . ?
C1 C6 1.408(4) . ?
C1 C2 1.415(5) . ?
C1 B1 1.581(5) . ?
C25 C26 1.411(4) . ?
C25 C30 1.413(4) . ?
C25 B2 1.576(5) . ?
C6 C5 1.387(4) . ?
C6 C7 1.506(4) . ?
C31 C36 1.407(5) . ?
C31 C30 1.494(4) . ?
C31 C32 1.400(5) . ?
C36 C35 1.386(5) . ?
C36 C37 1.505(5) . ?
C16 C2 1.504(5) . ?
C16 C21 1.384(5) . ?
C16 C17 1.410(5) . ?
C2 C3 1.398(5) . ?
C8 C7 1.407(5) . ?
C8 C9 1.397(5) . ?
C8 C14 1.507(5) . ?
C26 C40 1.492(5) . ?
C26 C27 1.394(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(5) . ?
C7 C12 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(5) . ?
C40 C45 1.405(5) . ?
C40 C41 1.401(5) . ?
C3 H3 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.387(5) . ?
C42 C41 1.389(5) . ?
C30 C29 1.393(5) . ?
C21 C20 1.394(5) . ?
C21 C22 1.512(5) . ?
C12 C11 1.395(5) . ?
C12 C13 1.510(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(5) . ?
C32 C33 1.384(5) . ?
C32 C38 1.505(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(5) . ?
C44 C45 1.389(5) . ?
C43 C48 1.510(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.388(5) . ?
C17 C23 1.510(5) . ?
C10 C11 1.386(5) . ?
C10 C15 1.512(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C45 C46 1.511(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C41 C47 1.510(5) . ?
C19 C24 1.511(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 C39 1.511(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
B1 S1 B2 101.60(17) . . ?
B2 S3 S2 101.90(12) . . ?
B1 S2 S3 101.60(12) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 B1 122.1(3) . . ?
C2 C1 B1 119.3(3) . . ?
C26 C25 C30 118.7(3) . . ?
C26 C25 B2 120.0(3) . . ?
C30 C25 B2 121.3(3) . . ?
C1 C6 C7 122.1(3) . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C7 117.3(3) . . ?
C36 C31 C30 118.9(3) . . ?
C32 C31 C36 119.7(3) . . ?
C32 C31 C30 121.4(3) . . ?
C31 C36 C37 120.8(3) . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C37 120.2(3) . . ?
C21 C16 C2 121.7(3) . . ?
C21 C16 C17 119.8(3) . . ?
C17 C16 C2 118.4(3) . . ?
C1 C2 C16 122.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C16 118.2(3) . . ?
C7 C8 C14 120.6(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C14 120.6(3) . . ?
C25 C26 C40 122.7(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 C40 117.4(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C8 C7 C6 120.0(3) . . ?
C12 C7 C6 119.9(3) . . ?
C12 C7 C8 119.9(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C45 C40 C26 120.9(3) . . ?
C41 C40 C26 119.1(3) . . ?
C41 C40 C45 120.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C43 C42 H42 119.1 . . ?
C43 C42 C41 121.8(3) . . ?
C41 C42 H42 119.1 . . ?
C25 C30 C31 121.7(3) . . ?
C29 C30 C25 119.8(3) . . ?
C29 C30 C31 118.5(3) . . ?
C16 C21 C20 119.5(3) . . ?
C16 C21 C22 122.1(3) . . ?
C20 C21 C22 118.4(3) . . ?
C7 C12 C13 121.4(3) . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C13 119.1(3) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C31 C32 C38 120.6(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C38 120.0(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.1(3) . . ?
C45 C44 H44 119.5 . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C48 120.9(3) . . ?
C44 C43 C48 120.2(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 C23 121.5(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 C23 119.9(3) . . ?
C9 C10 C15 120.8(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C15 120.7(3) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.1 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C40 C45 C46 120.8(3) . . ?
C44 C45 C40 119.5(3) . . ?
C44 C45 C46 119.7(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C41 C47 121.5(3) . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 C47 119.7(3) . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C24 120.9(3) . . ?
C20 C19 C24 121.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 C39 121.1(4) . . ?
C33 C34 C39 120.8(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S3 B2 S1 117.1(2) . . ?
C25 B2 S1 120.0(2) . . ?
C25 B2 S3 122.9(2) . . ?
S2 B1 S1 117.8(2) . . ?
C1 B1 S1 121.7(2) . . ?
C1 B1 S2 120.5(2) . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
S3 S2 B1 S1 2.2(2) . . . . ?
S3 S2 B1 C1 -176.9(2) . . . . ?
S2 S3 B2 S1 1.8(2) . . . . ?
S2 S3 B2 C25 -179.6(2) . . . . ?
C1 C6 C5 C4 1.9(5) . . . . ?
C1 C6 C7 C8 103.5(4) . . . . ?
C1 C6 C7 C12 -80.2(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C25 C26 C40 C45 107.9(4) . . . . ?
C25 C26 C40 C41 -75.2(4) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C25 C30 C29 C28 -2.4(6) . . . . ?
C6 C1 C2 C16 -177.7(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C1 B1 S1 117.8(3) . . . . ?
C6 C1 B1 S2 -63.2(4) . . . . ?
C6 C5 C4 C3 -2.2(5) . . . . ?
C6 C7 C12 C11 -176.9(3) . . . . ?
C6 C7 C12 C13 1.4(5) . . . . ?
C31 C36 C35 C34 -1.1(5) . . . . ?
C31 C30 C29 C28 175.6(4) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C36 C31 C30 C25 100.7(4) . . . . ?
C36 C31 C30 C29 -77.2(4) . . . . ?
C36 C31 C32 C33 -0.8(5) . . . . ?
C36 C31 C32 C38 179.3(3) . . . . ?
C36 C35 C34 C33 0.6(5) . . . . ?
C36 C35 C34 C39 -179.5(3) . . . . ?
C16 C2 C3 C4 177.4(3) . . . . ?
C16 C21 C20 C19 -0.1(6) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C6 C7 176.7(3) . . . . ?
C2 C1 B1 S1 -60.0(4) . . . . ?
C2 C1 B1 S2 119.0(3) . . . . ?
C2 C16 C21 C20 -176.4(3) . . . . ?
C2 C16 C21 C22 3.0(5) . . . . ?
C2 C16 C17 C18 177.1(3) . . . . ?
C2 C16 C17 C23 -4.4(5) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C8 C7 C12 C13 177.7(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C15 -178.2(4) . . . . ?
C26 C25 C30 C31 -173.6(3) . . . . ?
C26 C25 C30 C29 4.2(5) . . . . ?
C26 C25 B2 S1 -47.7(4) . . . . ?
C26 C25 B2 S3 133.8(3) . . . . ?
C26 C40 C45 C44 175.8(3) . . . . ?
C26 C40 C45 C46 -6.0(5) . . . . ?
C26 C40 C41 C42 -175.0(3) . . . . ?
C26 C40 C41 C47 3.4(5) . . . . ?
C26 C27 C28 C29 1.1(7) . . . . ?
C5 C6 C7 C8 -78.7(4) . . . . ?
C5 C6 C7 C12 97.6(4) . . . . ?
C5 C4 C3 C2 1.7(5) . . . . ?
C7 C6 C5 C4 -175.9(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C40 C26 C27 C28 -176.0(4) . . . . ?
C30 C25 C26 C40 173.2(3) . . . . ?
C30 C25 C26 C27 -3.5(5) . . . . ?
C30 C25 B2 S1 130.4(3) . . . . ?
C30 C25 B2 S3 -48.1(4) . . . . ?
C30 C31 C36 C35 -179.8(3) . . . . ?
C30 C31 C36 C37 0.8(4) . . . . ?
C30 C31 C32 C33 -179.8(3) . . . . ?
C30 C31 C32 C38 0.4(5) . . . . ?
C30 C29 C28 C27 -0.3(7) . . . . ?
C21 C16 C2 C1 -82.7(4) . . . . ?
C21 C16 C2 C3 99.1(4) . . . . ?
C21 C16 C17 C18 0.2(5) . . . . ?
C21 C16 C17 C23 178.8(3) . . . . ?
C21 C20 C19 C18 -0.6(6) . . . . ?
C21 C20 C19 C24 178.8(4) . . . . ?
C32 C31 C36 C35 1.2(4) . . . . ?
C32 C31 C36 C37 -178.2(3) . . . . ?
C32 C31 C30 C25 -80.3(4) . . . . ?
C32 C31 C30 C29 101.8(4) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C32 C33 C34 C39 179.9(3) . . . . ?
C9 C8 C7 C6 176.8(3) . . . . ?
C9 C8 C7 C12 0.6(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C43 C42 C41 C40 -0.3(5) . . . . ?
C43 C42 C41 C47 -178.8(3) . . . . ?
C43 C44 C45 C40 -1.5(5) . . . . ?
C43 C44 C45 C46 -179.7(3) . . . . ?
C27 C26 C40 C45 -75.3(4) . . . . ?
C27 C26 C40 C41 101.5(4) . . . . ?
C14 C8 C7 C6 -2.7(5) . . . . ?
C14 C8 C7 C12 -179.0(3) . . . . ?
C14 C8 C9 C10 179.3(3) . . . . ?
C17 C16 C2 C1 100.5(4) . . . . ?
C17 C16 C2 C3 -77.8(4) . . . . ?
C17 C16 C21 C20 0.3(5) . . . . ?
C17 C16 C21 C22 179.8(3) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C17 C18 C19 C24 -178.2(4) . . . . ?
C45 C40 C41 C42 1.9(5) . . . . ?
C45 C40 C41 C47 -179.7(3) . . . . ?
C45 C44 C43 C42 3.0(5) . . . . ?
C45 C44 C43 C48 -176.2(3) . . . . ?
C37 C36 C35 C34 178.3(3) . . . . ?
C23 C17 C18 C19 -179.6(3) . . . . ?
C41 C40 C45 C44 -1.0(5) . . . . ?
C41 C40 C45 C46 177.2(3) . . . . ?
C41 C42 C43 C44 -2.1(5) . . . . ?
C41 C42 C43 C48 177.1(3) . . . . ?
C22 C21 C20 C19 -179.6(4) . . . . ?
C38 C32 C33 C34 -179.8(3) . . . . ?
C13 C12 C11 C10 -177.9(4) . . . . ?
B2 S1 B1 S2 -1.2(2) . . . . ?
B2 S1 B1 C1 177.9(3) . . . . ?
B2 C25 C26 C40 -8.6(5) . . . . ?
B2 C25 C26 C27 174.7(3) . . . . ?
B2 C25 C30 C31 8.2(5) . . . . ?
B2 C25 C30 C29 -173.9(3) . . . . ?
B1 S1 B2 S3 -0.7(2) . . . . ?
B1 S1 B2 C25 -179.3(3) . . . . ?
B1 C1 C6 C5 -178.9(3) . . . . ?
B1 C1 C6 C7 -1.2(5) . . . . ?
B1 C1 C2 C16 0.2(4) . . . . ?
B1 C1 C2 C3 178.4(3) . . . . ?
C15 C10 C11 C12 178.2(4) . . . . ?

_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 2.681
_oxdiff_exptl_absorpt_empirical_full_min 0.245
####################################################################### 
# 
# 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_klb-32
_database_code_depnum_ccdc_archive 'CCDC 2388453'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 B2 Se3'
_chemical_formula_sum            'C48 H50 B2 Se3'
_chemical_formula_weight         885.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         SeCB
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.83960(10)
_cell_length_b                   19.9939(2)
_cell_length_c                   16.8684(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4230(10)
_cell_angle_gamma                90
_cell_volume                     4310.97(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16228
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.1970
_cell_measurement_theta_min      3.4010
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25645
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_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    -70.00  21.00   1.00    0.10    --  -48.45  75.00 -32.00   91
  2  ω   -104.00 -26.00   1.00    0.10    --  -48.45 -75.00-159.00   78
  3  ω     50.00  75.00   1.00    0.10    --   48.45  75.00 -32.00   25
  4  ω      3.00  44.00   1.00    0.10    --   48.45 -75.00-159.00   41
  5  ω   -130.00 -67.00   1.00    0.40    --  -86.25 -75.00-159.00   63
  6  ω    -62.00 -14.00   1.00    0.40    --  -86.25  75.00 -32.00   48
  7  ω     55.00 128.00   1.00    0.40    --  106.49 -75.00-159.00   73
  8  ω     85.00 149.00   1.00    0.40    --  106.49  75.00 -32.00   64
  9  ω   -159.00 -83.00   1.00    0.40    --  -86.25 -99.00 -60.00   76
 10  ω     40.00 109.00   1.00    0.40    --  106.49 -99.00 120.00   69
 11  ω     34.00 117.00   1.00    0.40    --  106.49-125.00  90.00   83
 12  ω     35.00 107.00   1.00    0.40    --  106.49 -99.00-150.00   72
 13  ω     92.00 178.00   1.00    0.40    --  106.49 125.00 150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503196000
_diffrn_orient_matrix_UB_12      0.0065241000
_diffrn_orient_matrix_UB_13      0.0862560000
_diffrn_orient_matrix_UB_21      0.0580880000
_diffrn_orient_matrix_UB_22      0.0635366000
_diffrn_orient_matrix_UB_23      -0.0233290000
_diffrn_orient_matrix_UB_31      -0.0926770000
_diffrn_orient_matrix_UB_32      0.0431305000
_diffrn_orient_matrix_UB_33      0.0210734000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6443
_reflns_number_total             7597
_reflns_odcompleteness_completeness 99.12
_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.
 
 _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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.071
_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)+(0.0194P)²+10.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C9(H9), C5(H5), C44(H44), C35(H35), C3(H3), C4(H4), C33(H33),
 C18(H18), C29(H29), C11(H11), C20(H20), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C48(H48A,H48B,
 H48C), C46(H46A,H46B,H46C), C37(H37A,H37B,H37C), C23(H23A,H23B,H23C), C47(H47A,
 H47B,H47C), C39(H39A,H39B,H39C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C),
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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
Se3 Se 0.36296(3) 0.36173(2) 0.13695(2) 0.02699(10) Uani 1 1 d . . . . .
Se1 Se 0.25953(3) 0.36256(2) 0.30972(2) 0.02839(10) Uani 1 1 d . . . . .
Se2 Se 0.19458(3) 0.40697(2) 0.12257(2) 0.03022(11) Uani 1 1 d . . . . .
C31 C 0.5930(2) 0.37799(16) 0.21576(19) 0.0221(7) Uani 1 1 d . . . . .
C1 C 0.0566(2) 0.43588(15) 0.25420(17) 0.0180(6) Uani 1 1 d . . . . .
C8 C -0.0787(2) 0.35953(16) 0.08759(19) 0.0230(7) Uani 1 1 d . . . . .
C40 C 0.3629(2) 0.21807(16) 0.35498(19) 0.0224(7) Uani 1 1 d . . . . .
C7 C -0.0523(2) 0.35100(16) 0.16955(19) 0.0220(7) Uani 1 1 d . . . . .
C36 C 0.6237(2) 0.35717(17) 0.1418(2) 0.0242(7) Uani 1 1 d . . . . .
C41 C 0.3161(3) 0.17547(16) 0.2961(2) 0.0261(7) Uani 1 1 d . . . . .
C30 C 0.5756(2) 0.32624(16) 0.27732(19) 0.0230(7) Uani 1 1 d . . . . .
C45 C 0.3145(3) 0.22821(16) 0.42539(19) 0.0240(7) Uani 1 1 d . . . . .
C16 C 0.1621(2) 0.51751(16) 0.3463(2) 0.0230(7) Uani 1 1 d . . . . .
C32 C 0.5785(2) 0.44624(17) 0.2307(2) 0.0245(7) Uani 1 1 d . . . . .
C6 C -0.0415(2) 0.41064(16) 0.22365(19) 0.0210(6) Uani 1 1 d . . . . .
C42 C 0.2233(3) 0.14324(17) 0.3091(2) 0.0293(8) Uani 1 1 d . . . . .
H42 H 0.191445 0.114590 0.268870 0.035 Uiso 1 1 calc R U . . .
C2 C 0.0604(2) 0.48985(16) 0.30830(18) 0.0205(6) Uani 1 1 d . . . . .
C34 C 0.6212(3) 0.47286(18) 0.0970(2) 0.0293(8) Uani 1 1 d . . . . .
C9 C -0.0920(3) 0.30331(17) 0.0391(2) 0.0277(7) Uani 1 1 d . . . . .
H9 H -0.109043 0.309178 -0.016475 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0414(3) 0.28630(17) 0.2016(2) 0.0260(7) Uani 1 1 d . . . . .
C26 C 0.4648(3) 0.25014(17) 0.3435(2) 0.0267(7) Uani 1 1 d . . . . .
C5 C -0.1333(2) 0.43911(17) 0.2473(2) 0.0247(7) Uani 1 1 d . . . . .
H5 H -0.199396 0.421989 0.226641 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1962(3) 0.49782(17) 0.4243(2) 0.0270(7) Uani 1 1 d . . . . .
C44 C 0.2219(3) 0.19520(17) 0.43554(19) 0.0252(7) Uani 1 1 d . . . . .
H44 H 0.189105 0.202728 0.482920 0.030 Uiso 1 1 calc R U . . .
C19 C 0.3485(3) 0.56997(18) 0.4217(2) 0.0323(8) Uani 1 1 d . . . . .
C25 C 0.4743(2) 0.30413(16) 0.28982(18) 0.0202(6) Uani 1 1 d . . . . .
C35 C 0.6363(2) 0.40524(18) 0.0839(2) 0.0274(7) Uani 1 1 d . . . . .
H35 H 0.656033 0.391248 0.033609 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0926(3) 0.42857(17) 0.0519(2) 0.0276(7) Uani 1 1 d . . . . .
H14A H -0.146699 0.452617 0.077768 0.041 Uiso 1 1 calc R U . . .
H14B H -0.113785 0.424806 -0.005258 0.041 Uiso 1 1 calc R U . . .
H14C H -0.026410 0.453112 0.060115 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1755(3) 0.15161(16) 0.3791(2) 0.0257(7) Uani 1 1 d . . . . .
C17 C 0.2201(3) 0.56333(17) 0.3062(2) 0.0265(7) Uani 1 1 d . . . . .
C3 C -0.0323(3) 0.51724(17) 0.3300(2) 0.0252(7) Uani 1 1 d . . . . .
H3 H -0.029651 0.554007 0.365800 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1286(3) 0.49172(17) 0.3002(2) 0.0275(7) Uani 1 1 d . . . . .
H4 H -0.191195 0.510517 0.316274 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5931(3) 0.49205(18) 0.1712(2) 0.0283(7) Uani 1 1 d . . . . .
H33 H 0.583555 0.538251 0.181499 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3127(3) 0.58879(18) 0.3453(2) 0.0317(8) Uani 1 1 d . . . . .
H18 H 0.352205 0.620158 0.318329 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6630(3) 0.2986(2) 0.3206(2) 0.0358(9) Uani 1 1 d . . . . .
H29 H 0.730739 0.314931 0.312727 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0555(3) 0.23137(17) 0.1502(2) 0.0308(8) Uani 1 1 d . . . . .
H11 H -0.047177 0.187576 0.171670 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2899(3) 0.52417(19) 0.4601(2) 0.0332(8) Uani 1 1 d . . . . .
H20 H 0.314138 0.510215 0.512456 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0811(3) 0.23865(17) 0.0696(2) 0.0304(8) Uani 1 1 d . . . . .
C22 C 0.1377(3) 0.4471(2) 0.4684(2) 0.0371(9) Uani 1 1 d . . . . .
H22A H 0.069879 0.465693 0.479375 0.056 Uiso 1 1 calc R U . . .
H22B H 0.178353 0.435839 0.518675 0.056 Uiso 1 1 calc R U . . .
H22C H 0.126499 0.406698 0.435801 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0178(3) 0.27444(19) 0.2896(2) 0.0343(8) Uani 1 1 d . . . . .
H13A H 0.056770 0.264423 0.301331 0.051 Uiso 1 1 calc R U . . .
H13B H -0.059380 0.236589 0.305857 0.051 Uiso 1 1 calc R U . . .
H13C H -0.035443 0.314573 0.318878 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0785(3) 0.11341(19) 0.3931(2) 0.0366(9) Uani 1 1 d . . . . .
H48A H 0.020408 0.144716 0.396781 0.055 Uiso 1 1 calc R U . . .
H48B H 0.090418 0.088133 0.442905 0.055 Uiso 1 1 calc R U . . .
H48C H 0.061200 0.082416 0.348800 0.055 Uiso 1 1 calc R U . . .
B2 B 0.3735(3) 0.33834(17) 0.2480(2) 0.0180(7) Uani 1 1 d . . . . .
C46 C 0.3604(3) 0.27623(19) 0.4885(2) 0.0361(9) Uani 1 1 d . . . . .
H46A H 0.425713 0.257764 0.514252 0.054 Uiso 1 1 calc R U . . .
H46B H 0.310550 0.282854 0.528348 0.054 Uiso 1 1 calc R U . . .
H46C H 0.374569 0.319219 0.463747 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5545(3) 0.2231(2) 0.3848(2) 0.0374(9) Uani 1 1 d . . . . .
H27 H 0.547736 0.186903 0.420432 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6418(3) 0.28432(19) 0.1245(2) 0.0352(8) Uani 1 1 d . . . . .
H37A H 0.707190 0.269553 0.153989 0.053 Uiso 1 1 calc R U . . .
H37B H 0.646481 0.278352 0.067307 0.053 Uiso 1 1 calc R U . . .
H37C H 0.583483 0.257711 0.141027 0.053 Uiso 1 1 calc R U . . .
B1 B 0.1618(3) 0.40418(18) 0.2306(2) 0.0209(7) Uani 1 1 d . . . . .
C23 C 0.1863(3) 0.5868(2) 0.2228(2) 0.0381(9) Uani 1 1 d . . . . .
H23A H 0.206820 0.553587 0.184432 0.057 Uiso 1 1 calc R U . . .
H23B H 0.219874 0.629654 0.213188 0.057 Uiso 1 1 calc R U . . .
H23C H 0.110091 0.592341 0.216439 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6529(3) 0.2478(2) 0.3747(3) 0.0461(11) Uani 1 1 d . . . . .
H28 H 0.712892 0.230085 0.404751 0.055 Uiso 1 1 calc R U . . .
C47 C 0.3643(3) 0.16396(19) 0.2189(2) 0.0396(9) Uani 1 1 d . . . . .
H47A H 0.357458 0.204634 0.186412 0.059 Uiso 1 1 calc R U . . .
H47B H 0.328110 0.126962 0.189810 0.059 Uiso 1 1 calc R U . . .
H47C H 0.438470 0.152810 0.230438 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6359(3) 0.5238(2) 0.0336(2) 0.0429(10) Uani 1 1 d . . . . .
H39A H 0.697371 0.551387 0.049924 0.064 Uiso 1 1 calc R U . . .
H39B H 0.573780 0.552413 0.025913 0.064 Uiso 1 1 calc R U . . .
H39C H 0.646291 0.500974 -0.016456 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4479(3) 0.5994(2) 0.4627(3) 0.0488(11) Uani 1 1 d . . . . .
H24A H 0.485957 0.623101 0.423623 0.073 Uiso 1 1 calc R U . . .
H24B H 0.491805 0.563373 0.487045 0.073 Uiso 1 1 calc R U . . .
H24C H 0.430311 0.630692 0.504129 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5468(3) 0.4696(2) 0.3098(2) 0.0390(9) Uani 1 1 d . . . . .
H38A H 0.471778 0.461802 0.311958 0.058 Uiso 1 1 calc R U . . .
H38B H 0.561654 0.517491 0.316064 0.058 Uiso 1 1 calc R U . . .
H38C H 0.586320 0.444752 0.352738 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0973(4) 0.1783(2) 0.0156(3) 0.0494(11) Uani 1 1 d . . . . .
H15A H -0.122620 0.193020 -0.038196 0.074 Uiso 1 1 calc R U . . .
H15B H -0.149061 0.148479 0.036139 0.074 Uiso 1 1 calc R U . . .
H15C H -0.030916 0.154471 0.014054 0.074 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
Se3 Se2 2.3349(5) . ?
Se3 B2 1.924(3) . ?
Se1 B2 1.935(3) . ?
Se1 B1 1.931(4) . ?
Se2 B1 1.910(4) . ?
C31 C36 1.406(5) . ?
C31 C30 1.497(4) . ?
C31 C32 1.403(5) . ?
C1 C6 1.409(4) . ?
C1 C2 1.411(4) . ?
C1 B1 1.576(5) . ?
C8 C7 1.403(5) . ?
C8 C9 1.391(5) . ?
C8 C14 1.510(5) . ?
C40 C41 1.400(5) . ?
C40 C45 1.406(5) . ?
C40 C26 1.486(5) . ?
C7 C6 1.500(5) . ?
C7 C12 1.404(5) . ?
C36 C35 1.391(5) . ?
C36 C37 1.508(5) . ?
C41 C42 1.390(5) . ?
C41 C47 1.511(5) . ?
C30 C25 1.409(4) . ?
C30 C29 1.394(5) . ?
C45 C44 1.385(5) . ?
C45 C46 1.511(5) . ?
C16 C2 1.505(4) . ?
C16 C21 1.404(5) . ?
C16 C17 1.395(5) . ?
C32 C33 1.385(5) . ?
C32 C38 1.504(5) . ?
C6 C5 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(5) . ?
C2 C3 1.390(5) . ?
C34 C35 1.387(5) . ?
C34 C33 1.389(5) . ?
C34 C39 1.503(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C12 C11 1.401(5) . ?
C12 C13 1.506(5) . ?
C26 C25 1.422(5) . ?
C26 C27 1.397(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(5) . ?
C21 C20 1.397(5) . ?
C21 C22 1.500(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(5) . ?
C19 C18 1.379(5) . ?
C19 C20 1.384(5) . ?
C19 C24 1.512(5) . ?
C25 B2 1.571(4) . ?
C35 H35 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C43 C48 1.499(5) . ?
C17 C18 1.400(5) . ?
C17 C23 1.508(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.376(5) . ?
C20 H20 0.9500 . ?
C10 C15 1.513(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
B2 Se3 Se2 100.04(10) . . ?
B1 Se1 B2 102.20(15) . . ?
B1 Se2 Se3 100.08(11) . . ?
C36 C31 C30 118.9(3) . . ?
C32 C31 C36 120.0(3) . . ?
C32 C31 C30 121.1(3) . . ?
C6 C1 C2 119.0(3) . . ?
C6 C1 B1 121.4(3) . . ?
C2 C1 B1 119.5(3) . . ?
C7 C8 C14 120.8(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C14 120.1(3) . . ?
C41 C40 C45 119.5(3) . . ?
C41 C40 C26 119.6(3) . . ?
C45 C40 C26 120.8(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 C6 119.9(3) . . ?
C31 C36 C37 121.3(3) . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C37 120.1(3) . . ?
C40 C41 C47 121.4(3) . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 C47 119.5(3) . . ?
C25 C30 C31 121.4(3) . . ?
C29 C30 C31 118.2(3) . . ?
C29 C30 C25 120.4(3) . . ?
C40 C45 C46 120.9(3) . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C46 119.8(3) . . ?
C21 C16 C2 118.5(3) . . ?
C17 C16 C2 121.1(3) . . ?
C17 C16 C21 120.4(3) . . ?
C31 C32 C38 120.9(3) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C38 120.2(3) . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 117.7(3) . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.1(3) . . ?
C43 C42 H42 119.0 . . ?
C1 C2 C16 122.1(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C16 118.2(3) . . ?
C35 C34 C33 117.7(3) . . ?
C35 C34 C39 121.2(3) . . ?
C33 C34 C39 121.0(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(3) . . ?
C10 C9 H9 119.0 . . ?
C7 C12 C13 121.9(3) . . ?
C11 C12 C7 118.8(3) . . ?
C11 C12 C13 119.3(3) . . ?
C25 C26 C40 122.7(3) . . ?
C27 C26 C40 117.5(3) . . ?
C27 C26 C25 119.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C16 C21 C22 121.8(3) . . ?
C20 C21 C16 118.6(3) . . ?
C20 C21 C22 119.5(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.3(3) . . ?
C43 C44 H44 118.9 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C24 120.9(4) . . ?
C20 C19 C24 121.1(4) . . ?
C30 C25 C26 118.0(3) . . ?
C30 C25 B2 122.0(3) . . ?
C26 C25 B2 120.0(3) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 H35 118.9 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C43 C48 120.8(3) . . ?
C44 C43 C42 117.7(3) . . ?
C44 C43 C48 121.5(3) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C23 122.5(3) . . ?
C18 C17 C23 119.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C32 C33 C34 122.4(3) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.9 . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
C9 C10 C15 121.0(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C15 121.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Se3 B2 Se1 118.43(18) . . ?
C25 B2 Se3 121.4(2) . . ?
C25 B2 Se1 120.0(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Se2 B1 Se1 118.96(19) . . ?
C1 B1 Se1 121.0(2) . . ?
C1 B1 Se2 120.0(2) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C31 C36 C35 C34 0.9(5) . . . . ?
C31 C30 C25 C26 173.7(3) . . . . ?
C31 C30 C25 B2 -7.7(5) . . . . ?
C31 C30 C29 C28 -176.0(4) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C1 C6 C5 C4 0.1(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C8 C7 C6 C1 -103.7(4) . . . . ?
C8 C7 C6 C5 79.9(4) . . . . ?
C8 C7 C12 C11 1.2(5) . . . . ?
C8 C7 C12 C13 -177.3(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C9 C10 C15 179.2(3) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C40 C45 C44 C43 0.9(5) . . . . ?
C40 C26 C25 C30 -173.5(3) . . . . ?
C40 C26 C25 B2 7.9(5) . . . . ?
C40 C26 C27 C28 177.0(4) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C7 C6 C5 C4 176.6(3) . . . . ?
C7 C12 C11 C10 -0.9(5) . . . . ?
C36 C31 C30 C25 -99.9(4) . . . . ?
C36 C31 C30 C29 78.0(4) . . . . ?
C36 C31 C32 C33 1.2(5) . . . . ?
C36 C31 C32 C38 -179.3(3) . . . . ?
C41 C40 C45 C44 0.8(5) . . . . ?
C41 C40 C45 C46 -177.2(3) . . . . ?
C41 C40 C26 C25 74.1(4) . . . . ?
C41 C40 C26 C27 -102.6(4) . . . . ?
C41 C42 C43 C44 1.9(5) . . . . ?
C41 C42 C43 C48 -176.8(3) . . . . ?
C30 C31 C36 C35 177.9(3) . . . . ?
C30 C31 C36 C37 -1.5(4) . . . . ?
C30 C31 C32 C33 -178.5(3) . . . . ?
C30 C31 C32 C38 1.0(5) . . . . ?
C30 C25 B2 Se3 44.3(4) . . . . ?
C30 C25 B2 Se1 -132.1(3) . . . . ?
C30 C29 C28 C27 1.5(7) . . . . ?
C45 C40 C41 C42 -1.0(5) . . . . ?
C45 C40 C41 C47 179.0(3) . . . . ?
C45 C40 C26 C25 -108.0(4) . . . . ?
C45 C40 C26 C27 75.3(4) . . . . ?
C45 C44 C43 C42 -2.2(5) . . . . ?
C45 C44 C43 C48 176.5(3) . . . . ?
C16 C2 C3 C4 -176.7(3) . . . . ?
C16 C21 C20 C19 1.4(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C32 C31 C36 C35 -1.7(4) . . . . ?
C32 C31 C36 C37 178.8(3) . . . . ?
C32 C31 C30 C25 79.7(4) . . . . ?
C32 C31 C30 C29 -102.3(4) . . . . ?
C6 C1 C2 C16 177.2(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 B1 Se1 -116.8(3) . . . . ?
C6 C1 B1 Se2 63.5(4) . . . . ?
C6 C7 C12 C11 177.8(3) . . . . ?
C6 C7 C12 C13 -0.7(5) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C2 C1 C6 C7 -176.5(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C1 B1 Se1 61.9(4) . . . . ?
C2 C1 B1 Se2 -117.8(3) . . . . ?
C2 C16 C21 C20 -179.1(3) . . . . ?
C2 C16 C21 C22 3.9(5) . . . . ?
C2 C16 C17 C18 178.2(3) . . . . ?
C2 C16 C17 C23 -1.2(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C9 C8 C7 C6 -177.7(3) . . . . ?
C9 C8 C7 C12 -1.1(5) . . . . ?
C12 C7 C6 C1 79.7(4) . . . . ?
C12 C7 C6 C5 -96.7(4) . . . . ?
C12 C11 C10 C9 0.6(5) . . . . ?
C12 C11 C10 C15 -179.1(4) . . . . ?
C26 C40 C41 C42 177.0(3) . . . . ?
C26 C40 C41 C47 -3.1(5) . . . . ?
C26 C40 C45 C44 -177.2(3) . . . . ?
C26 C40 C45 C46 4.9(5) . . . . ?
C26 C25 B2 Se3 -137.2(3) . . . . ?
C26 C25 B2 Se1 46.4(4) . . . . ?
C26 C27 C28 C29 -2.5(7) . . . . ?
C21 C16 C2 C1 -99.8(4) . . . . ?
C21 C16 C2 C3 77.8(4) . . . . ?
C21 C16 C17 C18 0.2(5) . . . . ?
C21 C16 C17 C23 -179.2(3) . . . . ?
C25 C30 C29 C28 1.9(6) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C35 C34 C33 C32 -1.1(5) . . . . ?
C14 C8 C7 C6 2.4(4) . . . . ?
C14 C8 C7 C12 179.0(3) . . . . ?
C14 C8 C9 C10 -179.3(3) . . . . ?
C17 C16 C2 C1 82.2(4) . . . . ?
C17 C16 C2 C3 -100.2(4) . . . . ?
C17 C16 C21 C20 -1.1(5) . . . . ?
C17 C16 C21 C22 -178.1(3) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C29 C30 C25 C26 -4.2(5) . . . . ?
C29 C30 C25 B2 174.4(3) . . . . ?
C20 C19 C18 C17 0.1(5) . . . . ?
C22 C21 C20 C19 178.5(3) . . . . ?
C13 C12 C11 C10 177.6(3) . . . . ?
C46 C45 C44 C43 178.8(3) . . . . ?
C27 C26 C25 C30 3.1(5) . . . . ?
C27 C26 C25 B2 -175.5(3) . . . . ?
C37 C36 C35 C34 -179.6(3) . . . . ?
B1 C1 C6 C7 2.2(5) . . . . ?
B1 C1 C6 C5 178.6(3) . . . . ?
B1 C1 C2 C16 -1.5(4) . . . . ?
B1 C1 C2 C3 -179.1(3) . . . . ?
C23 C17 C18 C19 179.8(3) . . . . ?
C47 C41 C42 C43 179.7(3) . . . . ?
C39 C34 C35 C36 179.6(3) . . . . ?
C39 C34 C33 C32 179.7(3) . . . . ?
C24 C19 C18 C17 -178.9(4) . . . . ?
C24 C19 C20 C21 178.1(4) . . . . ?
C38 C32 C33 C34 -179.2(3) . . . . ?

_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 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_klb-78
_database_code_depnum_ccdc_archive 'CCDC 2388454'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H41 B K2 O2 Se3'
_chemical_formula_sum            'C32 H41 B K2 O2 Se3'
_chemical_formula_weight         783.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         SeCB
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   12.7889(3)
_cell_length_b                   12.3813(4)
_cell_length_c                   22.4926(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.480(2)
_cell_angle_gamma                90
_cell_volume                     3545.27(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7755
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.2040
_cell_measurement_theta_min      3.7870
_shelx_estimated_absorpt_T_max   0.376
_shelx_estimated_absorpt_T_min   0.195
_exptl_absorpt_coefficient_mu    6.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20480
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         3.827
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 177.00   1.00    1.20    --  106.49  57.00 150.00   74
  2  ω     92.00 118.00   1.00    1.20    --  106.49  57.00   0.00   26
  3  ω    132.00 177.00   1.00    1.20    --  106.49  57.00   0.00   45
  4  ω     95.00 171.00   1.00    1.20    --  106.49 125.00 -90.00   76
  5  ω     97.00 140.00   1.00    1.20    --  106.49 141.00-119.00   43
  6  ω     35.00  66.00   1.00    1.20    --  106.49 -57.00 -60.00   31
  7  ω     66.00 114.00   1.00    1.20    --  106.49-129.00  -5.00   48
  8  ω     71.00  96.00   1.00    0.19    --   48.45-129.00  -5.00   25
  9  ω     34.00 105.00   1.00    1.20    --  106.49 -99.00-150.00   71
 10  ω     82.00 123.00   1.00    1.20    --  106.49-141.00-177.00   41
 11  ω     39.00 106.00   1.00    1.20    --  106.49 -99.00-180.00   67
 12  ω     50.00  75.00   1.00    0.19    --   48.45-141.00-177.00   25
 13  ω    -27.00  27.00   1.00    0.19    --  -48.45  19.00  90.00   54
 14  ω    -68.00 -42.00   1.00    0.19    --  -48.45 129.00  68.00   26
 15  ω    -76.00 -51.00   1.00    1.20    --  -86.25 129.00  68.00   25
 16  ω    -77.00 -22.00   1.00    1.20    --  -86.25 141.00-119.00   55
 17  ω    -43.00  22.00   1.00    0.19    --  -48.45  38.00-150.00   65
 18  ω   -115.00 -84.00   1.00    1.20    --  -86.25-129.00  -5.00   31
 19  ω   -110.00 -71.00   1.00    0.19    --  -48.45-129.00  -5.00   39
 20  ω   -117.00 -63.00   1.00    0.19    --  -48.45-141.00-177.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0536745000
_diffrn_orient_matrix_UB_12      0.1063902000
_diffrn_orient_matrix_UB_13      -0.0213434000
_diffrn_orient_matrix_UB_21      0.0936993000
_diffrn_orient_matrix_UB_22      0.0642150000
_diffrn_orient_matrix_UB_23      0.0302116000
_diffrn_orient_matrix_UB_31      0.0546367000
_diffrn_orient_matrix_UB_32      -0.0056829000
_diffrn_orient_matrix_UB_33      -0.0580422000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5035
_reflns_number_total             6220
_reflns_odcompleteness_completeness 98.36
_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.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.033
_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)+(0.0516P)²+6.7910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O2A \\sim C29A \\sim C31A \\sim C32A \\sim O2 \\sim C29 \\sim C30 \\sim C31
\\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Se3 \\sim Se3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C30 \\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Se3) \\sim Ueq, Uanis(Se3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(O2A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=1-FVAR(1)
 Sof(O2)=Sof(C29)=Sof(H29C)=Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=
 Sof(H31C)=Sof(H31D)=Sof(C32)=Sof(H32C)=Sof(H32D)=FVAR(1)
 Sof(Se3A)=1-FVAR(2)
 Sof(Se3)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30A(H30A,
 H30B), C31A(H31A,H31B), C32A(H32A,H32B), C29A(H29A,H29B), C29(H29C,H29D),
 C30(H30C,H30D), C31(H31C,H31D), C32(H32C,H32D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20)
4.c Fitted pentagon refined as free rotating group:
 C30A(C31A,C32A,O2A,C29A)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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
Se1 Se 0.17750(4) 0.67244(4) 0.52277(2) 0.03580(15) Uani 1 1 d . . . . .
Se2 Se 0.16100(4) 0.50811(5) 0.57304(3) 0.04878(18) Uani 1 1 d . . . . .
Se3 Se 0.34774(4) 0.52806(4) 0.44469(3) 0.03114(18) Uani 0.9843(16) 1 d . U P A
3
Se3A Se 0.312(2) 0.527(2) 0.4766(15) 0.023(5) Uani 0.0157(16) 1 d . U P A 4
K1 K 0.09706(8) 0.46528(9) 0.42864(5) 0.0439(3) Uani 1 1 d . . . . .
K2 K 0.41621(7) 0.55542(9) 0.58466(4) 0.0399(3) Uani 1 1 d . . . . .
O1 O 0.1202(4) 0.2517(4) 0.4139(2) 0.0709(12) Uani 1 1 d . . . . .
C1 C 0.2885(3) 0.7702(3) 0.42997(17) 0.0260(9) Uani 1 1 d . . . . .
C2 C 0.3553(3) 0.8522(4) 0.45564(19) 0.0291(9) Uani 1 1 d . . . . .
C3 C 0.3616(4) 0.9516(4) 0.4276(2) 0.0375(11) Uani 1 1 d . . . . .
H3 H 0.407683 1.005534 0.445000 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3009(4) 0.9725(4) 0.3744(2) 0.0437(12) Uani 1 1 d . . . . .
H4 H 0.303903 1.041350 0.355936 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2363(4) 0.8929(4) 0.3483(2) 0.0391(11) Uani 1 1 d . . . . .
H5 H 0.195134 0.907304 0.311760 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2305(3) 0.7921(4) 0.37483(18) 0.0290(9) Uani 1 1 d . . . . .
C7 C 0.1656(3) 0.7046(4) 0.34257(18) 0.0305(9) Uani 1 1 d . . . . .
C8 C 0.0574(3) 0.6961(4) 0.34787(19) 0.0325(10) Uani 1 1 d . . . . .
C9 C 0.0016(4) 0.6126(4) 0.3182(2) 0.0401(11) Uani 1 1 d . . . . .
H9 H -0.071929 0.607996 0.320725 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0493(4) 0.5361(4) 0.2850(2) 0.0430(12) Uani 1 1 d . . . . .
C11 C 0.1556(4) 0.5482(4) 0.2799(2) 0.0421(11) Uani 1 1 d . . . . .
H11 H 0.189798 0.497014 0.256973 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2143(3) 0.6322(4) 0.30698(19) 0.0342(10) Uani 1 1 d . . . . .
C13 C 0.0019(4) 0.7742(5) 0.3852(2) 0.0466(12) Uani 1 1 d . . . . .
H13A H -0.073580 0.758409 0.381153 0.070 Uiso 1 1 calc R U . . .
H13B H 0.013441 0.848052 0.371685 0.070 Uiso 1 1 calc R U . . .
H13C H 0.029525 0.766909 0.427187 0.070 Uiso 1 1 calc R U . . .
C14 C -0.0136(6) 0.4444(5) 0.2540(3) 0.0681(18) Uani 1 1 d . . . . .
H14A H -0.075718 0.429927 0.275062 0.102 Uiso 1 1 calc R U . . .
H14B H 0.030145 0.379359 0.254402 0.102 Uiso 1 1 calc R U . . .
H14C H -0.035597 0.464908 0.212620 0.102 Uiso 1 1 calc R U . . .
C15 C 0.3277(4) 0.6451(5) 0.2957(2) 0.0479(13) Uani 1 1 d . . . . .
H15A H 0.350355 0.581735 0.274167 0.072 Uiso 1 1 calc R U . . .
H15B H 0.370938 0.651832 0.333916 0.072 Uiso 1 1 calc R U . . .
H15C H 0.335738 0.710076 0.271694 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4256(3) 0.8291(3) 0.51178(19) 0.0295(9) Uani 1 1 d . . . . .
C17 C 0.3985(4) 0.8599(4) 0.5682(2) 0.0348(10) Uani 1 1 d . . . . .
C18 C 0.4625(4) 0.8272(4) 0.6190(2) 0.0419(11) Uani 1 1 d . . . . .
H18 H 0.442416 0.845449 0.657373 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5538(4) 0.7693(4) 0.6151(2) 0.0396(11) Uani 1 1 d . . . . .
C20 C 0.5827(4) 0.7457(4) 0.5591(2) 0.0368(10) Uani 1 1 d . . . . .
H20 H 0.646858 0.708474 0.555831 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5210(3) 0.7746(4) 0.5070(2) 0.0318(9) Uani 1 1 d . . . . .
C22 C 0.3022(4) 0.9269(5) 0.5748(2) 0.0474(12) Uani 1 1 d . . . . .
H22A H 0.315440 1.001764 0.563583 0.071 Uiso 1 1 calc R U . . .
H22B H 0.285520 0.924558 0.616450 0.071 Uiso 1 1 calc R U . . .
H22C H 0.242961 0.898008 0.548805 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6209(5) 0.7310(5) 0.6707(2) 0.0554(14) Uani 1 1 d . . . . .
H23A H 0.595873 0.764657 0.706169 0.083 Uiso 1 1 calc R U . . .
H23B H 0.694300 0.751526 0.667849 0.083 Uiso 1 1 calc R U . . .
H23C H 0.615832 0.652309 0.673935 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5571(4) 0.7476(4) 0.4469(2) 0.0406(11) Uani 1 1 d . . . . .
H24A H 0.503650 0.703502 0.424156 0.061 Uiso 1 1 calc R U . . .
H24B H 0.623249 0.707232 0.452466 0.061 Uiso 1 1 calc R U . . .
H24C H 0.567936 0.814475 0.425024 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1516(6) 0.1874(7) 0.4660(4) 0.081(2) Uani 1 1 d . . . . .
H25A H 0.149660 0.231142 0.502708 0.098 Uiso 1 1 calc R U . . .
H25B H 0.223924 0.159780 0.464296 0.098 Uiso 1 1 calc R U . . .
C26 C 0.0774(8) 0.0982(8) 0.4658(4) 0.100(3) Uani 1 1 d . . . . .
H26A H 0.115194 0.029379 0.474564 0.120 Uiso 1 1 calc R U . . .
H26B H 0.028056 0.109821 0.496537 0.120 Uiso 1 1 calc R U . . .
C27 C 0.0206(7) 0.0944(7) 0.4067(5) 0.108(3) Uani 1 1 d . . . . .
H27A H -0.055961 0.089266 0.409892 0.130 Uiso 1 1 calc R U . . .
H27B H 0.042778 0.030943 0.384325 0.130 Uiso 1 1 calc R U . . .
C28 C 0.0452(8) 0.1937(7) 0.3766(4) 0.097(3) Uani 1 1 d . . . . .
H28A H 0.073635 0.176734 0.338235 0.117 Uiso 1 1 calc R U . . .
H28B H -0.019150 0.237594 0.368043 0.117 Uiso 1 1 calc R U . . .
C30A C 0.3028(12) 0.5560(12) 0.7679(7) 0.106(5) Uani 0.488(13) 1 d G U P A 2
H30A H 0.230450 0.581851 0.756291 0.127 Uiso 0.488(13) 1 calc R U P A 2
H30B H 0.321355 0.573797 0.810549 0.127 Uiso 0.488(13) 1 calc R U P A 2
C31A C 0.3086(11) 0.4426(11) 0.7592(6) 0.084(3) Uani 0.488(13) 1 d G U P A 2
H31A H 0.330071 0.406149 0.797581 0.101 Uiso 0.488(13) 1 calc R U P A 2
H31B H 0.239166 0.414203 0.743323 0.101 Uiso 0.488(13) 1 calc R U P A 2
C32A C 0.3838(12) 0.4229(10) 0.7179(7) 0.086(3) Uani 0.488(13) 1 d G U P A 2
H32A H 0.350366 0.385016 0.682263 0.104 Uiso 0.488(13) 1 calc R U P A 2
H32B H 0.441271 0.376962 0.736521 0.104 Uiso 0.488(13) 1 calc R U P A 2
O2A O 0.4244(9) 0.5240(11) 0.7012(5) 0.078(2) Uani 0.488(13) 1 d G U P A 2
C29A C 0.3743(12) 0.6063(10) 0.7321(6) 0.095(3) Uani 0.488(13) 1 d G U P A 2
H29A H 0.427167 0.648222 0.757505 0.114 Uiso 0.488(13) 1 calc R U P A 2
H29B H 0.336262 0.656277 0.703247 0.114 Uiso 0.488(13) 1 calc R U P A 2
B1 B 0.2791(4) 0.6572(4) 0.4615(2) 0.0265(10) Uani 1 1 d . . . . .
O2 O 0.4234(11) 0.4756(13) 0.6978(6) 0.083(2) Uani 0.512(13) 1 d . U P A 1
C29 C 0.4216(14) 0.5458(16) 0.7481(8) 0.089(3) Uani 0.512(13) 1 d . U P A 1
H29C H 0.415870 0.621867 0.734533 0.107 Uiso 0.512(13) 1 calc R U P A 1
H29D H 0.487470 0.537894 0.774671 0.107 Uiso 0.512(13) 1 calc R U P A 1
C30 C 0.3279(14) 0.5166(16) 0.7817(8) 0.088(3) Uani 0.512(13) 1 d . U P A 1
H30C H 0.266200 0.562409 0.769473 0.105 Uiso 0.512(13) 1 calc R U P A 1
H30D H 0.344990 0.521777 0.825501 0.105 Uiso 0.512(13) 1 calc R U P A 1
C31 C 0.3087(13) 0.3878(16) 0.7594(8) 0.083(3) Uani 0.512(13) 1 d . U P A 1
H31C H 0.334234 0.337031 0.791580 0.100 Uiso 0.512(13) 1 calc R U P A 1
H31D H 0.233316 0.373762 0.747918 0.100 Uiso 0.512(13) 1 calc R U P A 1
C32 C 0.3743(14) 0.3760(17) 0.7040(8) 0.087(3) Uani 0.512(13) 1 d . U P A 1
H32C H 0.427245 0.317833 0.710936 0.104 Uiso 0.512(13) 1 calc R U P A 1
H32D H 0.327668 0.358487 0.667585 0.104 Uiso 0.512(13) 1 calc R U P A 1


_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
Se1 Se2 2.3469(8) . ?
Se1 K1 3.4210(12) . ?
Se1 K2 3.5419(11) . ?
Se1 B1 1.991(4) . ?
Se2 K1 3.3134(11) 3_566 ?
Se2 K1 3.3153(13) . ?
Se2 K2 3.3017(10) . ?
Se3 K1 3.2850(11) . ?
Se3 K2 3.3164(11) 3_666 ?
Se3 K2 3.2041(11) . ?
Se3 B1 1.879(5) . ?
Se3A K1 2.95(3) . ?
Se3A K2 2.68(3) . ?
Se3A B1 1.69(3) . ?
K1 K1 4.328(2) 3_566 ?
K1 O1 2.685(5) . ?
K1 C8 3.398(5) . ?
K1 C9 3.227(5) . ?
K1 C10 3.348(5) . ?
K1 B1 3.359(5) . ?
K2 K2 4.748(2) 3_666 ?
K2 C18 3.490(5) . ?
K2 C19 3.217(5) . ?
K2 C20 3.263(5) . ?
K2 O2A 2.641(11) . ?
K2 B1 3.378(5) . ?
K2 O2 2.723(13) . ?
O1 C25 1.441(9) . ?
O1 C28 1.410(9) . ?
C1 C2 1.413(6) . ?
C1 C6 1.410(6) . ?
C1 B1 1.579(6) . ?
C2 C3 1.389(7) . ?
C2 C16 1.506(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 C7 1.508(6) . ?
C7 C8 1.404(6) . ?
C7 C12 1.389(6) . ?
C8 C9 1.390(7) . ?
C8 C13 1.503(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 C11 1.383(8) . ?
C10 C14 1.520(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C12 C15 1.505(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(6) . ?
C16 C21 1.406(6) . ?
C17 C18 1.400(7) . ?
C17 C22 1.504(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C19 C20 1.378(7) . ?
C19 C23 1.523(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(6) . ?
C21 C24 1.508(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.456(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.453(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.453(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.4200 . ?
C30A C29A 1.4200 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.4200 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A O2A 1.4200 . ?
O2A C29A 1.4200 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
O2 C29 1.43(2) . ?
O2 C32 1.40(2) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.52(2) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31 1.68(2) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.57(2) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se2 Se1 K1 67.21(3) . . ?
Se2 Se1 K2 64.52(2) . . ?
K1 Se1 K2 97.67(3) . . ?
B1 Se1 Se2 110.23(15) . . ?
B1 Se1 K1 71.21(14) . . ?
B1 Se1 K2 68.80(14) . . ?
Se1 Se2 K1 92.50(3) . 3_566 ?
Se1 Se2 K1 72.05(3) . . ?
Se1 Se2 K2 75.56(3) . . ?
K1 Se2 K1 81.52(3) 3_566 . ?
K2 Se2 K1 104.80(3) . . ?
K2 Se2 K1 163.60(4) . 3_566 ?
K1 Se3 K2 143.29(3) . 3_666 ?
K2 Se3 K1 107.77(3) . . ?
K2 Se3 K2 93.44(3) . 3_666 ?
B1 Se3 K1 75.73(14) . . ?
B1 Se3 K2 78.56(14) . . ?
B1 Se3 K2 139.18(14) . 3_666 ?
K2 Se3A K1 136.9(13) . . ?
B1 Se3A K1 88.3(11) . . ?
B1 Se3A K2 98.6(12) . . ?
Se1 K1 K1 63.38(3) . 3_566 ?
Se2 K1 Se1 99.95(3) 3_566 . ?
Se2 K1 Se1 40.740(19) . . ?
Se2 K1 Se2 98.48(3) 3_566 . ?
Se2 K1 K1 49.22(2) . 3_566 ?
Se2 K1 K1 49.26(2) 3_566 3_566 ?
Se2 K1 C8 79.19(8) 3_566 . ?
Se2 K1 C8 113.55(8) . . ?
Se2 K1 C10 155.36(10) . . ?
Se2 K1 C10 82.72(10) 3_566 . ?
Se2 K1 B1 64.56(8) . . ?
Se2 K1 B1 126.93(9) 3_566 . ?
Se3 K1 Se1 61.44(2) . . ?
Se3 K1 Se2 73.00(3) . . ?
Se3 K1 C8 87.37(8) . . ?
Se3 K1 C10 97.49(10) . . ?
Se3 K1 B1 32.84(8) . . ?
Se3A K1 Se1 50.6(6) . . ?
Se3A K1 Se2 57.8(7) . . ?
Se3A K1 C8 93.7(6) . . ?
Se3A K1 C9 113.9(6) . . ?
Se3A K1 C10 111.2(7) . . ?
Se3A K1 B1 30.2(5) . . ?
O1 K1 Se1 141.69(12) . . ?
O1 K1 Se2 102.59(11) . 3_566 ?
O1 K1 Se2 104.99(11) . . ?
O1 K1 Se3 97.39(11) . . ?
O1 K1 Se3A 101.0(5) . . ?
O1 K1 K1 111.41(11) . 3_566 ?
O1 K1 C8 140.79(14) . . ?
O1 K1 C9 119.99(15) . . ?
O1 K1 C10 98.67(14) . . ?
O1 K1 B1 129.91(14) . . ?
C8 K1 Se1 73.81(8) . . ?
C8 K1 K1 99.35(8) . 3_566 ?
C9 K1 Se1 97.00(10) . . ?
C9 K1 Se2 68.41(9) . 3_566 ?
C9 K1 Se2 134.72(10) . . ?
C9 K1 Se3 104.13(9) . . ?
C9 K1 K1 104.91(10) . 3_566 ?
C9 K1 C8 24.03(12) . . ?
C9 K1 C10 24.21(13) . . ?
C9 K1 B1 88.43(12) . . ?
C10 K1 Se1 114.67(9) . . ?
C10 K1 K1 126.82(10) . 3_566 ?
C10 K1 C8 42.23(12) . . ?
C10 K1 B1 94.92(12) . . ?
B1 K1 Se1 34.15(8) . . ?
B1 K1 K1 97.52(9) . 3_566 ?
B1 K1 C8 65.66(11) . . ?
Se1 K2 K2 103.95(3) . 3_666 ?
Se2 K2 Se1 39.917(17) . . ?
Se2 K2 Se3 147.21(4) . 3_666 ?
Se2 K2 K2 113.81(4) . 3_666 ?
Se2 K2 C18 109.51(9) . . ?
Se2 K2 B1 64.49(8) . . ?
Se3 K2 Se1 60.83(2) . . ?
Se3 K2 Se1 144.69(3) 3_666 . ?
Se3 K2 Se2 74.22(2) . . ?
Se3 K2 K2 44.207(19) . 3_666 ?
Se3 K2 K2 42.353(19) 3_666 3_666 ?
Se3 K2 C18 101.91(9) 3_666 . ?
Se3 K2 C18 110.14(8) . . ?
Se3 K2 C19 112.90(9) . . ?
Se3 K2 C20 91.43(9) . . ?
Se3 K2 B1 111.35(8) 3_666 . ?
Se3 K2 B1 33.05(8) . . ?
Se3A K2 Se1 50.3(6) . . ?
Se3A K2 Se2 60.1(7) . . ?
Se3A K2 K2 57.3(7) . 3_666 ?
Se3A K2 C18 112.7(6) . . ?
Se3A K2 C19 121.1(6) . . ?
Se3A K2 C20 102.2(6) . . ?
Se3A K2 B1 29.7(6) . . ?
C18 K2 Se1 79.30(9) . . ?
C18 K2 K2 112.11(9) . 3_666 ?
C19 K2 Se1 100.41(9) . . ?
C19 K2 Se2 132.81(10) . . ?
C19 K2 Se3 78.99(10) . 3_666 ?
C19 K2 K2 97.42(10) . 3_666 ?
C19 K2 C18 23.31(13) . . ?
C19 K2 C20 24.54(13) . . ?
C19 K2 B1 95.66(12) . . ?
C20 K2 Se1 100.83(9) . . ?
C20 K2 Se2 140.44(9) . . ?
C20 K2 Se3 64.42(9) . 3_666 ?
C20 K2 K2 73.46(9) . 3_666 ?
C20 K2 C18 40.83(12) . . ?
C20 K2 B1 83.27(12) . . ?
O2A K2 Se1 113.6(3) . . ?
O2A K2 Se2 89.9(3) . . ?
O2A K2 K2 140.8(3) . 3_666 ?
O2A K2 C18 86.1(3) . . ?
O2A K2 C19 86.6(3) . . ?
O2A K2 C20 108.4(3) . . ?
O2A K2 B1 146.8(3) . . ?
B1 K2 Se1 33.34(8) . . ?
B1 K2 K2 71.86(8) . 3_666 ?
B1 K2 C18 83.45(12) . . ?
O2 K2 Se1 117.8(3) . . ?
O2 K2 Se2 87.4(3) . . ?
O2 K2 Se3 97.1(3) . 3_666 ?
O2 K2 K2 131.8(3) . 3_666 ?
O2 K2 C18 98.8(4) . . ?
O2 K2 C19 97.5(4) . . ?
O2 K2 C20 117.5(3) . . ?
O2 K2 B1 150.5(3) . . ?
C25 O1 K1 118.0(4) . . ?
C28 O1 K1 119.9(5) . . ?
C28 O1 C25 108.9(6) . . ?
C2 C1 B1 121.5(4) . . ?
C6 C1 C2 117.9(4) . . ?
C6 C1 B1 120.6(4) . . ?
C1 C2 C16 119.7(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C16 119.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 120.3(4) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 119.3(4) . . ?
C8 C7 C6 121.0(4) . . ?
C12 C7 C6 119.0(4) . . ?
C12 C7 C8 120.0(4) . . ?
C7 C8 K1 90.6(3) . . ?
C7 C8 C13 121.4(4) . . ?
C9 C8 K1 71.1(3) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C13 119.9(4) . . ?
C13 C8 K1 107.2(3) . . ?
K1 C9 H9 102.9 . . ?
C8 C9 K1 84.9(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 K1 82.8(3) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 K1 73.0(3) . . ?
C9 C10 C14 121.2(5) . . ?
C11 C10 K1 91.0(3) . . ?
C11 C10 C9 117.2(5) . . ?
C11 C10 C14 121.6(5) . . ?
C14 C10 K1 106.6(4) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.7(5) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C11 118.9(4) . . ?
C7 C12 C15 121.4(4) . . ?
C11 C12 C15 119.7(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C2 121.9(4) . . ?
C17 C16 C21 119.4(4) . . ?
C21 C16 C2 118.7(4) . . ?
C16 C17 C22 121.1(4) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C22 119.9(4) . . ?
K2 C18 H18 112.1 . . ?
C17 C18 K2 91.4(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 K2 67.2(3) . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 K2 89.5(3) . . ?
C18 C19 C23 121.6(5) . . ?
C20 C19 K2 79.6(3) . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 C23 120.4(5) . . ?
C23 C19 K2 100.0(3) . . ?
K2 C20 H20 104.3 . . ?
C19 C20 K2 75.9(3) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.3(4) . . ?
C21 C20 K2 90.4(3) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C24 121.1(4) . . ?
C20 C21 C16 119.0(4) . . ?
C20 C21 C24 119.9(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
O1 C25 C26 106.6(7) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 C25 107.2(8) . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C26 C27 H27A 110.4 . . ?
C26 C27 H27B 110.4 . . ?
C26 C27 C28 106.7(7) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
O1 C28 C27 108.6(7) . . ?
O1 C28 H28A 110.0 . . ?
O1 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
H30A C30A H30B 108.4 . . ?
C31A C30A H30A 110.1 . . ?
C31A C30A H30B 110.1 . . ?
C29A C30A H30A 110.1 . . ?
C29A C30A H30B 110.1 . . ?
C29A C30A C31A 108.0 . . ?
C30A C31A H31A 110.1 . . ?
C30A C31A H31B 110.1 . . ?
H31A C31A H31B 108.4 . . ?
C32A C31A C30A 108.0 . . ?
C32A C31A H31A 110.1 . . ?
C32A C31A H31B 110.1 . . ?
C31A C32A H32A 110.1 . . ?
C31A C32A H32B 110.1 . . ?
C31A C32A O2A 108.0 . . ?
H32A C32A H32B 108.4 . . ?
O2A C32A H32A 110.1 . . ?
O2A C32A H32B 110.1 . . ?
C32A O2A K2 114.3(7) . . ?
C29A O2A K2 113.8(7) . . ?
C29A O2A C32A 108.0 . . ?
C30A C29A O2A 108.0 . . ?
C30A C29A H29A 110.1 . . ?
C30A C29A H29B 110.1 . . ?
O2A C29A H29A 110.1 . . ?
O2A C29A H29B 110.1 . . ?
H29A C29A H29B 108.4 . . ?
Se1 B1 K1 74.64(14) . . ?
Se1 B1 K2 77.85(14) . . ?
Se3 B1 Se1 124.6(3) . . ?
Se3 B1 K1 71.42(15) . . ?
Se3 B1 K2 68.39(14) . . ?
Se3A B1 Se1 96.7(12) . . ?
Se3A B1 K1 61.5(9) . . ?
Se3A B1 K2 51.8(10) . . ?
K1 B1 K2 102.20(13) . . ?
C1 B1 Se1 108.0(3) . . ?
C1 B1 Se3 127.3(3) . . ?
C1 B1 Se3A 155.1(12) . . ?
C1 B1 K1 127.6(3) . . ?
C1 B1 K2 130.0(3) . . ?
C29 O2 K2 121.2(11) . . ?
C32 O2 K2 116.0(10) . . ?
C32 O2 C29 114.6(12) . . ?
O2 C29 H29C 109.9 . . ?
O2 C29 H29D 109.9 . . ?
O2 C29 C30 108.8(15) . . ?
H29C C29 H29D 108.3 . . ?
C30 C29 H29C 109.9 . . ?
C30 C29 H29D 109.9 . . ?
C29 C30 H30C 111.7 . . ?
C29 C30 H30D 111.7 . . ?
C29 C30 C31 100.2(13) . . ?
H30C C30 H30D 109.5 . . ?
C31 C30 H30C 111.7 . . ?
C31 C30 H30D 111.7 . . ?
C30 C31 H31C 110.8 . . ?
C30 C31 H31D 110.8 . . ?
H31C C31 H31D 108.9 . . ?
C32 C31 C30 104.5(13) . . ?
C32 C31 H31C 110.8 . . ?
C32 C31 H31D 110.8 . . ?
O2 C32 C31 106.0(14) . . ?
O2 C32 H32C 110.5 . . ?
O2 C32 H32D 110.5 . . ?
C31 C32 H32C 110.5 . . ?
C31 C32 H32D 110.5 . . ?
H32C C32 H32D 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Se3 B1 Se1 55.1(2) . . . . ?
K1 Se3 B1 K2 111.89(6) . . . . ?
K1 Se3 B1 C1 -123.5(4) . . . . ?
K1 Se3A B1 Se1 68.5(7) . . . . ?
K1 Se3A B1 K2 137.3(14) . . . . ?
K1 Se3A B1 C1 -118(2) . . . . ?
K1 O1 C25 C26 129.1(6) . . . . ?
K1 O1 C28 C27 -135.4(6) . . . . ?
K1 C8 C9 C10 -78.1(4) . . . . ?
K1 C9 C10 C11 -82.2(4) . . . . ?
K1 C9 C10 C14 99.5(5) . . . . ?
K1 C10 C11 C12 -70.7(5) . . . . ?
K2 Se3 B1 Se1 -56.7(2) . . . . ?
K2 Se3 B1 Se1 -138.66(18) 3_666 . . . ?
K2 Se3 B1 K1 166.19(14) 3_666 . . . ?
K2 Se3 B1 K1 -111.89(6) . . . . ?
K2 Se3 B1 K2 -81.92(17) 3_666 . . . ?
K2 Se3 B1 C1 42.7(5) 3_666 . . . ?
K2 Se3 B1 C1 124.6(4) . . . . ?
K2 Se3A B1 Se1 -68.8(9) . . . . ?
K2 Se3A B1 K1 -137.3(14) . . . . ?
K2 Se3A B1 C1 104(2) . . . . ?
K2 C18 C19 C20 78.0(4) . . . . ?
K2 C18 C19 C23 -101.4(5) . . . . ?
K2 C19 C20 C21 81.3(4) . . . . ?
K2 C20 C21 C16 73.1(4) . . . . ?
K2 C20 C21 C24 -107.2(4) . . . . ?
K2 O2A C29A C30A 128.1(8) . . . . ?
K2 O2 C29 C30 121.8(13) . . . . ?
K2 O2 C32 C31 -135.1(10) . . . . ?
O1 C25 C26 C27 14.5(10) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C16 C17 -98.7(5) . . . . ?
C1 C2 C16 C21 81.0(5) . . . . ?
C1 C6 C7 C8 97.1(5) . . . . ?
C1 C6 C7 C12 -83.2(5) . . . . ?
C2 C1 C6 C5 -2.5(6) . . . . ?
C2 C1 C6 C7 174.5(4) . . . . ?
C2 C1 B1 Se1 82.6(4) . . . . ?
C2 C1 B1 Se3 -98.5(5) . . . . ?
C2 C1 B1 Se3A -90(2) . . . . ?
C2 C1 B1 K1 166.8(3) . . . . ?
C2 C1 B1 K2 -6.5(5) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C2 C16 C17 C18 174.1(4) . . . . ?
C2 C16 C17 C22 -5.9(7) . . . . ?
C2 C16 C21 C20 -175.2(4) . . . . ?
C2 C16 C21 C24 5.1(6) . . . . ?
C3 C2 C16 C17 85.4(5) . . . . ?
C3 C2 C16 C21 -95.0(5) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C1 1.9(7) . . . . ?
C4 C5 C6 C7 -175.2(4) . . . . ?
C5 C6 C7 C8 -85.8(5) . . . . ?
C5 C6 C7 C12 93.8(5) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C1 C2 C16 -174.8(4) . . . . ?
C6 C1 B1 Se1 -97.7(4) . . . . ?
C6 C1 B1 Se3 81.2(5) . . . . ?
C6 C1 B1 Se3A 90(2) . . . . ?
C6 C1 B1 K1 -13.5(5) . . . . ?
C6 C1 B1 K2 173.2(3) . . . . ?
C6 C7 C8 K1 -110.1(4) . . . . ?
C6 C7 C8 C9 -178.7(4) . . . . ?
C6 C7 C8 C13 0.6(7) . . . . ?
C6 C7 C12 C11 176.6(4) . . . . ?
C6 C7 C12 C15 -5.4(6) . . . . ?
C7 C8 C9 K1 79.9(4) . . . . ?
C7 C8 C9 C10 1.8(7) . . . . ?
C8 C7 C12 C11 -3.8(7) . . . . ?
C8 C7 C12 C15 174.2(4) . . . . ?
C8 C9 C10 K1 79.2(4) . . . . ?
C8 C9 C10 C11 -2.9(7) . . . . ?
C8 C9 C10 C14 178.7(5) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C7 2.7(7) . . . . ?
C10 C11 C12 C15 -175.4(5) . . . . ?
C12 C7 C8 K1 70.3(4) . . . . ?
C12 C7 C8 C9 1.6(6) . . . . ?
C12 C7 C8 C13 -179.0(4) . . . . ?
C13 C8 C9 K1 -99.4(4) . . . . ?
C13 C8 C9 C10 -177.5(5) . . . . ?
C14 C10 C11 C12 179.0(5) . . . . ?
C16 C2 C3 C4 177.0(4) . . . . ?
C16 C17 C18 K2 -61.0(4) . . . . ?
C16 C17 C18 C19 2.7(7) . . . . ?
C17 C16 C21 C20 4.5(6) . . . . ?
C17 C16 C21 C24 -175.3(4) . . . . ?
C17 C18 C19 K2 -76.6(5) . . . . ?
C17 C18 C19 C20 1.4(7) . . . . ?
C17 C18 C19 C23 -178.0(5) . . . . ?
C18 C19 C20 K2 -83.9(4) . . . . ?
C18 C19 C20 C21 -2.6(7) . . . . ?
C19 C20 C21 C16 -0.4(7) . . . . ?
C19 C20 C21 C24 179.4(4) . . . . ?
C21 C16 C17 C18 -5.6(6) . . . . ?
C21 C16 C17 C22 174.5(4) . . . . ?
C22 C17 C18 K2 118.9(4) . . . . ?
C22 C17 C18 C19 -177.4(5) . . . . ?
C23 C19 C20 K2 95.5(4) . . . . ?
C23 C19 C20 C21 176.8(4) . . . . ?
C25 O1 C28 C27 4.8(10) . . . . ?
C25 C26 C27 C28 -11.6(11) . . . . ?
C26 C27 C28 O1 4.3(11) . . . . ?
C28 O1 C25 C26 -12.0(9) . . . . ?
C30A C31A C32A O2A 0.0 . . . . ?
C31A C30A C29A O2A 0.0 . . . . ?
C31A C32A O2A K2 -127.8(8) . . . . ?
C31A C32A O2A C29A 0.0 . . . . ?
C32A O2A C29A C30A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
B1 C1 C2 C3 -179.2(4) . . . . ?
B1 C1 C2 C16 4.9(6) . . . . ?
B1 C1 C6 C5 177.7(4) . . . . ?
B1 C1 C6 C7 -5.3(6) . . . . ?
O2 C29 C30 C31 23.1(18) . . . . ?
C29 O2 C32 C31 13.9(18) . . . . ?
C29 C30 C31 C32 -14.9(17) . . . . ?
C30 C31 C32 O2 1.8(17) . . . . ?
C32 O2 C29 C30 -25(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 1.845
_oxdiff_exptl_absorpt_empirical_full_min 0.334
####################################################################### 
# 
# 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_klb-72
_database_code_depnum_ccdc_archive 'CCDC 2366073'
loop_
_audit_author_name
_audit_author_address
'Lingbing Kong'
;Shandong University
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H99 B3 K6 O3 S6, C4 H8 O'
_chemical_formula_sum            'C88 H107 B3 K6 O4 S6'
_chemical_formula_weight         1688.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         SCB
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.8368(5)
_cell_length_b                   17.0181(6)
_cell_length_c                   20.5205(7)
_cell_angle_alpha                88.753(3)
_cell_angle_beta                 70.986(3)
_cell_angle_gamma                68.924(3)
_cell_volume                     4544.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6698
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      70.2080
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44043
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  73.00   1.00    2.56    --   48.20 -95.00 -16.00   49
  2  ω     -8.00  20.00   1.00    2.56    --   48.20 -95.00 -16.00   28
  3  ω    -43.00  25.00   1.00    2.56    --  -48.20  38.00   0.00   68
  4  ω    -43.00  25.00   1.00    2.56    --  -48.20  38.00-120.00   68
  5  ω    -76.00  24.00   1.00    2.56    --  -48.20  95.00  93.00  100
  6  ω   -120.00 -73.00   1.00    2.56    --  -48.20-125.00 150.00   47
  7  ω    -55.00 -28.00   1.00   10.00    --  -86.25  95.00  93.00   27
  8  ω   -154.00 -83.00   1.00   10.00    --  -86.25 -95.00 -16.00   71
  9  ω    153.00 178.00   1.00   10.00    --  106.49  38.00 -60.00   25
 10  ω    108.00 155.00   1.00   10.00    --  106.49  95.00  93.00   47
 11  ω     94.00 177.00   1.00   10.00    --  106.49  19.00  30.00   83
 12  ω     94.00 178.00   1.00   10.00    --  106.49  19.00  60.00   84
 13  ω     93.00 141.00   1.00   10.00    --  106.49  38.00 -60.00   48
 14  ω     94.00 178.00   1.00   10.00    --  106.49  38.00-120.00   84
 15  ω     93.00 174.00   1.00   10.00    --  106.49  38.00 -30.00   81
 16  ω     46.00 105.00   1.00   10.00    --  106.49 -95.00 -16.00   59
 17  ω     39.00 106.00   1.00   10.00    --  106.49 -99.00  60.00   67
 18  ω     34.00 105.00   1.00   10.00    --  106.49 -77.00 -30.00   71
 19  ω     35.00 106.00   1.00   10.00    --  106.49 -99.00 -90.00   71
 20  ω     34.00 105.00   1.00   10.00    --  106.49 -99.00-120.00   71
 21  ω     34.00 110.00   1.00   10.00    --  106.49-125.00-120.00   76
 22  ω     34.00  66.00   1.00   10.00    --  106.49 -57.00  90.00   32
 23  ω     34.00 106.00   1.00   10.00    --  106.49 -99.00 150.00   72
 24  ω     34.00 106.00   1.00   10.00    --  106.49 -99.00  90.00   72
 25  ω     34.00  66.00   1.00   10.00    --  106.49 -57.00 150.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0432562000
_diffrn_orient_matrix_UB_12      0.0011590000
_diffrn_orient_matrix_UB_13      0.0586351000
_diffrn_orient_matrix_UB_21      -0.0732141000
_diffrn_orient_matrix_UB_22      -0.0403772000
_diffrn_orient_matrix_UB_23      0.0455601000
_diffrn_orient_matrix_UB_31      0.0823356000
_diffrn_orient_matrix_UB_32      -0.0888345000
_diffrn_orient_matrix_UB_33      -0.0294318000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11863
_reflns_number_total             15953
_reflns_odcompleteness_completeness 98.25
_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.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         15953
_refine_ls_number_restraints     1832
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+8.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3B-C81A
 2.38 with sigma of 0.02
 C80B-C78B = C81A-C84A
 2.4 with sigma of 0.02
 O3A-C81A = O3B-C81B = O3A-C84B = O3B-C84A
 1.54 with sigma of 0.02
 C81B-C82B = C81A-C82A = C83A-C82B = C83B-C82A = C83A-C84B = C84A-C83B
 1.54 with sigma of 0.02
 O3B-C81B = O3A-C81A = O3B-C84B = O3A-C84A
 1.44 with sigma of 0.02
 C83B-O3A
 2.38 with sigma of 0.02
 O3B-C84B = O3B-C81B
 1.44 with sigma of 0.02
 C83B-C84B = C83B-C82B = C81B-C82B
 1.52 with sigma of 0.02
 C84B-C82B
 2.35 with sigma of 0.02
 O3A-C82A
 2.35 with sigma of 0.02
 C81A-C82A = C83A-C82A = C84A-C83A
 1.52 with sigma of 0.02
 C81A-C84A
 2.35 with sigma of 0.02
 C82B-O3B
 2.35 with sigma of 0.02
 C83B-C81B
 2.35 with sigma of 0.02
 O3A-C81A = O3A-C84A
 1.44 with sigma of 0.02
 C83B-O3B
 2.35 with sigma of 0.02
 C83A-C81A
 2.38 with sigma of 0.02
 O3A-C84A = O3A-C81A
 1.44 with sigma of 0.02
 C84A-C83A = C82A-C81A
 1.53 with sigma of 0.02
 C83A-C82A
 1.54 with sigma of 0.02
 O3A-C83A
 2.38 with sigma of 0.02
 C82A-O3A
 2.38 with sigma of 0.02
 C84A-C82A
 2.38 with sigma of 0.02
 C79A-C78A \\sim C79A-C80A \\sim C78A-C77A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.001 within 2A
C61 \\sim C81 \\sim C74 \\sim C60 \\sim C55 \\sim C75 \\sim C56 \\sim C62 \\sim
C80 \\sim C77 \\sim C57 \\sim C78 \\sim C79 \\sim C58 \\sim C59 \\sim C63 \\sim
C63B \\sim C63A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C63A) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C59)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(O2B)=Sof(O3B)=Sof(C77B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78C)=Sof(H78D)=
 Sof(C79B)=Sof(H79C)=Sof(H79D)=Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=
 Sof(H81C)=Sof(H81D)=Sof(C82B)=Sof(H82C)=Sof(H82D)=Sof(C83B)=Sof(H83C)=
 Sof(H83D)=Sof(C84B)=Sof(H84C)=Sof(H84D)=1-FVAR(1)
 Sof(O2A)=Sof(O3A)=Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(C78A)=Sof(H78A)=Sof(H78B)=
 Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=
 Sof(H81A)=Sof(H81B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83A)=Sof(H83A)=
 Sof(H83B)=Sof(C84A)=Sof(H84A)=Sof(H84B)=FVAR(1)
 Sof(C85B)=Sof(H85C)=Sof(H85D)=Sof(C86B)=Sof(H86C)=Sof(H86D)=Sof(C87B)=
 Sof(H87C)=Sof(H87D)=Sof(C88B)=Sof(H88C)=Sof(H88D)=1-FVAR(2)
 Sof(C85A)=Sof(H85A)=Sof(H85B)=Sof(C86A)=Sof(H86A)=Sof(H86B)=Sof(C87A)=
 Sof(H87A)=Sof(H87B)=Sof(C88A)=Sof(H88A)=Sof(H88B)=FVAR(2)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(H73C)=Sof(H73D)=Sof(H76C)=Sof(H76D)=
 Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C74B)=Sof(H74C)=Sof(H74D)=
 Sof(C75B)=Sof(H75C)=Sof(H75D)=Sof(C74)=Sof(C63)=Sof(H63)=Sof(C58)=Sof(C57)=
 Sof(H57)=Sof(C56)=Sof(C55)=Sof(C88)=Sof(H88)=Sof(C90)=Sof(C89)=Sof(H89)=
 Sof(C92)=Sof(C93)=Sof(H93)=Sof(C91)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C96)=Sof(C50)=Sof(C51)=Sof(C68)=
 Sof(H68)=Sof(C67)=Sof(C54)=Sof(H54)=1-FVAR(3)
 Sof(C60)=Sof(C59)=Sof(H59)=Sof(C79)=Sof(C78)=Sof(H78)=Sof(C77)=Sof(C75)=
 Sof(C66)=Sof(H66)=Sof(C65)=Sof(C64)=Sof(C69)=Sof(C94)=Sof(H94)=Sof(C53)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(H73A)=Sof(H73B)=Sof(H76A)=Sof(H76B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C80)=
 Sof(H80E)=Sof(H80F)=Sof(H80G)=Sof(C81)=Sof(H81E)=Sof(H81F)=Sof(H81G)=Sof(C83)=
 Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C82)=Sof(C86)=Sof(C87)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73C,H73D), C73(H73A,H73B), C76(H76C,H76D), C76(H76A,H76B), C74A(H74A,
 H74B), C75A(H75A,H75B), C77A(H77A,H77B), C78A(H78A,H78B), C79A(H79A,H79B),
 C80A(H80A,H80B), C81A(H81A,H81B), C82A(H82A,H82B), C83A(H83A,H83B), C84A(H84A,
 H84B), C74B(H74C,H74D), C75B(H75C,H75D), C77B(H77C,H77D), C78B(H78C,H78D),
 C79B(H79C,H79D), C80B(H80C,H80D), C81B(H81C,H81D), C82B(H82C,H82D), C83B(H83C,
 H83D), C84B(H84C,H84D), C85A(H85A,H85B), C86A(H86A,H86B), C87A(H87A,H87B),
 C88A(H88A,H88B), C85B(H85C,H85D), C86B(H86C,H86D), C87B(H87C,H87D), C88B(H88C,
 H88D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C27(H27),
 C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44), C59(H59), C78(H78),
  C66(H66), C94(H94), C63(H63), C57(H57), C83(H83), C84(H84), C85(H85),
 C88(H88), C89(H89), C93(H93), C68(H68), C54(H54)
5.c Fitted hexagon refined as free rotating group:
 C60(C59,C79,C78,C77,C75), C66(C65,C64,C69,C94,C53), C74(C63,C58,C57,C56,C55),
 C96(C50,C51,C68,C67,C54)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C63A(H63A,H63B,H63C),
 C63B(H63D,H63E,H63F), C80(H80E,H80F,H80G), C81(H81E,H81F,H81G), C95(H95A,H95B,
 H95C), C52(H52A,H52B,H52C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.55806(8) 0.59242(6) 0.69301(6) 0.0392(2) Uani 1 1 d . . . . .
K2 K 0.34365(8) 0.54671(7) 0.82694(6) 0.0398(2) Uani 1 1 d . . . . .
K3 K 0.59110(8) 0.35203(7) 0.84470(6) 0.0430(3) Uani 1 1 d . . . . .
K4 K 0.62584(8) 0.33768(7) 0.63252(6) 0.0421(3) Uani 1 1 d . . . . .
K5 K 0.53284(9) 0.17280(7) 0.76885(7) 0.0492(3) Uani 1 1 d . . . . .
K6 K 0.87115(9) 0.23052(7) 0.69386(7) 0.0536(3) Uani 1 1 d . . . . .
S1 S 0.72688(9) 0.42447(7) 0.72015(6) 0.0374(3) Uani 1 1 d . U . . .
S2 S 0.54194(9) 0.55238(7) 0.84531(6) 0.0368(3) Uani 1 1 d . U . . .
S3 S 0.42096(9) 0.50623(7) 0.66346(6) 0.0365(3) Uani 1 1 d . U . . .
S4 S 0.42280(9) 0.35899(7) 0.76171(7) 0.0371(3) Uani 1 1 d . U . . .
S5 S 0.74882(10) 0.13907(8) 0.64629(8) 0.0470(3) Uani 1 1 d . U . . .
S6 S 0.72910(10) 0.15188(8) 0.80510(8) 0.0479(3) Uani 1 1 d . U . . .
O1 O 0.3548(3) 0.7023(2) 0.7752(2) 0.0587(10) Uani 1 1 d . U . . .
C1 C 0.7517(3) 0.5372(3) 0.8151(2) 0.0343(9) Uani 1 1 d . U . . .
C2 C 0.7725(4) 0.6083(3) 0.7882(3) 0.0387(9) Uani 1 1 d . U . . .
C3 C 0.8346(4) 0.6386(3) 0.8105(3) 0.0438(10) Uani 1 1 d . U . . .
H3 H 0.848541 0.686192 0.791696 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8758(4) 0.6000(3) 0.8595(3) 0.0435(10) Uani 1 1 d . U . . .
H4 H 0.917403 0.621252 0.874699 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8565(4) 0.5304(3) 0.8864(3) 0.0399(10) Uani 1 1 d . U . . .
H5 H 0.885160 0.503884 0.920037 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7953(4) 0.4984(3) 0.8647(3) 0.0362(9) Uani 1 1 d . U . . .
C7 C 0.7773(4) 0.4223(3) 0.8947(2) 0.0365(9) Uani 1 1 d . U . . .
C8 C 0.8451(4) 0.3412(3) 0.8619(3) 0.0401(8) Uani 1 1 d . U . . .
C9 C 0.8301(4) 0.2698(3) 0.8899(3) 0.0438(10) Uani 1 1 d . U . . .
H9 H 0.876577 0.215216 0.867384 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7486(4) 0.2766(3) 0.9502(3) 0.0480(9) Uani 1 1 d . U . . .
C11 C 0.6822(4) 0.3571(3) 0.9827(3) 0.0435(10) Uani 1 1 d . U . . .
H11 H 0.626242 0.362654 1.023932 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6958(4) 0.4300(3) 0.9563(3) 0.0427(8) Uani 1 1 d . U . . .
C13 C 0.6245(4) 0.5154(3) 0.9957(3) 0.0446(9) Uani 1 1 d . U . . .
H13A H 0.662007 0.539019 1.015875 0.067 Uiso 1 1 calc R U . . .
H13B H 0.566951 0.509013 1.032880 0.067 Uiso 1 1 calc R U . . .
H13C H 0.598193 0.553572 0.964116 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9351(4) 0.3319(3) 0.7968(3) 0.0419(8) Uani 1 1 d . U . . .
H14A H 0.909621 0.360717 0.760768 0.063 Uiso 1 1 calc R U . . .
H14B H 0.974423 0.271723 0.780474 0.063 Uiso 1 1 calc R U . . .
H14C H 0.979398 0.357394 0.806819 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7350(5) 0.1977(3) 0.9793(3) 0.0505(9) Uani 1 1 d . U . . .
H15A H 0.742321 0.158628 0.941833 0.076 Uiso 1 1 calc R U . . .
H15B H 0.666540 0.213033 1.014440 0.076 Uiso 1 1 calc R U . . .
H15C H 0.787360 0.170217 1.000449 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7269(4) 0.6541(3) 0.7360(3) 0.0396(9) Uani 1 1 d . U . . .
C17 C 0.7771(4) 0.6274(3) 0.6653(3) 0.0474(9) Uani 1 1 d . U . . .
C18 C 0.7321(4) 0.6716(3) 0.6179(3) 0.0482(11) Uani 1 1 d . U . . .
H18 H 0.764913 0.652547 0.569806 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6410(5) 0.7421(3) 0.6396(3) 0.0515(9) Uani 1 1 d . U . . .
C20 C 0.5950(5) 0.7685(3) 0.7096(3) 0.0480(11) Uani 1 1 d . U . . .
H20 H 0.533277 0.817168 0.724984 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6357(4) 0.7263(3) 0.7591(3) 0.0456(9) Uani 1 1 d . U . . .
C22 C 0.5837(4) 0.7587(3) 0.8346(3) 0.0477(9) Uani 1 1 d . U . . .
H22A H 0.521568 0.809070 0.840635 0.072 Uiso 1 1 calc R U . . .
H22B H 0.630544 0.773576 0.851687 0.072 Uiso 1 1 calc R U . . .
H22C H 0.564894 0.714749 0.860707 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8776(4) 0.5538(3) 0.6395(3) 0.0495(9) Uani 1 1 d . U . . .
H23A H 0.900587 0.544112 0.588874 0.074 Uiso 1 1 calc R U . . .
H23B H 0.869080 0.503085 0.659603 0.074 Uiso 1 1 calc R U . . .
H23C H 0.928975 0.566108 0.653266 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5935(5) 0.7888(4) 0.5880(3) 0.0537(10) Uani 1 1 d . U . . .
H24A H 0.646542 0.798696 0.549293 0.081 Uiso 1 1 calc R U . . .
H24B H 0.539432 0.843161 0.610808 0.081 Uiso 1 1 calc R U . . .
H24C H 0.563830 0.754537 0.570349 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2859(3) 0.4140(3) 0.6797(2) 0.0342(9) Uani 1 1 d . U . . .
C26 C 0.1827(4) 0.4514(3) 0.7225(3) 0.0376(9) Uani 1 1 d . U . . .
C27 C 0.1036(4) 0.4442(3) 0.7033(3) 0.0422(10) Uani 1 1 d . U . . .
H27 H 0.034218 0.471039 0.732798 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1262(4) 0.3984(3) 0.6417(3) 0.0463(11) Uani 1 1 d . U . . .
H28 H 0.072520 0.392790 0.629000 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2276(4) 0.3603(3) 0.5983(3) 0.0443(11) Uani 1 1 d . U . . .
H29 H 0.242973 0.328511 0.555975 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3073(4) 0.3683(3) 0.6163(3) 0.0371(9) Uani 1 1 d . U . . .
C31 C 0.4166(4) 0.3282(3) 0.5675(3) 0.0380(9) Uani 1 1 d . U . . .
C32 C 0.4795(4) 0.2476(3) 0.5758(3) 0.0456(9) Uani 1 1 d . U . . .
C33 C 0.5815(4) 0.2138(3) 0.5324(3) 0.0483(11) Uani 1 1 d . U . . .
H33 H 0.624345 0.159269 0.538399 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6222(4) 0.2575(4) 0.4804(3) 0.0551(10) Uani 1 1 d . U . . .
C35 C 0.5579(4) 0.3355(3) 0.4714(3) 0.0440(11) Uani 1 1 d . U . . .
H35 H 0.584228 0.365487 0.435278 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4557(4) 0.3714(3) 0.5138(3) 0.0412(8) Uani 1 1 d . U . . .
C37 C 0.3877(4) 0.4570(3) 0.5017(3) 0.0426(9) Uani 1 1 d . U . . .
H37A H 0.335429 0.450220 0.485497 0.064 Uiso 1 1 calc R U . . .
H37B H 0.429595 0.481560 0.466716 0.064 Uiso 1 1 calc R U . . .
H37C H 0.354051 0.494631 0.545228 0.064 Uiso 1 1 calc R U . . .
C38 C 0.7337(4) 0.2186(4) 0.4345(3) 0.0583(11) Uani 1 1 d . U . . .
H38A H 0.754001 0.261840 0.408142 0.088 Uiso 1 1 calc R U . . .
H38B H 0.742733 0.172445 0.402259 0.088 Uiso 1 1 calc R U . . .
H38C H 0.776705 0.196191 0.463211 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4376(4) 0.1983(3) 0.6313(3) 0.0484(9) Uani 1 1 d . U . . .
H39A H 0.401707 0.234423 0.675570 0.073 Uiso 1 1 calc R U . . .
H39B H 0.494302 0.148824 0.635571 0.073 Uiso 1 1 calc R U . . .
H39C H 0.389546 0.179616 0.618875 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1538(3) 0.5044(3) 0.7895(3) 0.0384(9) Uani 1 1 d . U . . .
C41 C 0.1415(4) 0.4684(3) 0.8523(3) 0.0448(9) Uani 1 1 d . U . . .
C42 C 0.1153(4) 0.5189(4) 0.9130(3) 0.0503(11) Uani 1 1 d . U . . .
H42 H 0.109080 0.493826 0.955272 0.060 Uiso 1 1 calc R U . . .
C43 C 0.0981(4) 0.6043(4) 0.9141(3) 0.0546(10) Uani 1 1 d . U . . .
C44 C 0.1076(4) 0.6394(3) 0.8517(3) 0.0454(11) Uani 1 1 d . U . . .
H44 H 0.095284 0.698208 0.851484 0.054 Uiso 1 1 calc R U . . .
C45 C 0.1348(4) 0.5911(3) 0.7891(3) 0.0435(9) Uani 1 1 d . U . . .
C46 C 0.1422(4) 0.6308(3) 0.7221(3) 0.0451(9) Uani 1 1 d . U . . .
H46A H 0.124159 0.691854 0.731174 0.068 Uiso 1 1 calc R U . . .
H46B H 0.094746 0.621243 0.702333 0.068 Uiso 1 1 calc R U . . .
H46C H 0.212622 0.605244 0.689370 0.068 Uiso 1 1 calc R U . . .
C47 C 0.1555(4) 0.3761(3) 0.8538(3) 0.0465(9) Uani 1 1 d . U . . .
H47A H 0.103918 0.366439 0.838532 0.070 Uiso 1 1 calc R U . . .
H47B H 0.147334 0.360875 0.901083 0.070 Uiso 1 1 calc R U . . .
H47C H 0.224422 0.341212 0.822614 0.070 Uiso 1 1 calc R U . . .
C48 C 0.0690(4) 0.6577(4) 0.9812(3) 0.0569(10) Uani 1 1 d . U . . .
H48A H 0.114863 0.628198 1.006580 0.085 Uiso 1 1 calc R U . . .
H48B H -0.002140 0.667150 1.009591 0.085 Uiso 1 1 calc R U . . .
H48C H 0.075420 0.712337 0.970864 0.085 Uiso 1 1 calc R U . . .
C60 C 0.6148(8) -0.0239(8) 0.6986(5) 0.0509(8) Uani 0.416(9) 1 d G U P A 1
C59 C 0.5087(8) 0.0020(8) 0.7175(5) 0.0510(8) Uani 0.416(9) 1 d G U P A 1
H59 H 0.478001 0.007700 0.682720 0.061 Uiso 0.416(9) 1 calc R U P A 1
C79 C 0.4477(7) 0.0196(7) 0.7871(6) 0.0514(9) Uani 0.416(9) 1 d G U P A 1
C78 C 0.4927(8) 0.0113(7) 0.8379(5) 0.0514(9) Uani 0.416(9) 1 d G U P A 1
H78 H 0.450912 0.023328 0.885486 0.062 Uiso 0.416(9) 1 calc R U P A 1
C77 C 0.5987(8) -0.0146(8) 0.8191(5) 0.0513(8) Uani 0.416(9) 1 d G U P A 1
C75 C 0.6598(7) -0.0322(9) 0.7495(6) 0.0508(9) Uani 0.416(9) 1 d G U P A 1
C61 C 0.6990(9) -0.0423(7) 0.6001(6) 0.0511(9) Uani 0.584(9) 1 d . U P A 2
H61A H 0.657796 -0.034100 0.569906 0.077 Uiso 0.584(9) 1 calc R U P A 2
H61B H 0.748973 -0.100686 0.591055 0.077 Uiso 0.584(9) 1 calc R U P A 2
H61C H 0.735426 -0.003054 0.590866 0.077 Uiso 0.584(9) 1 calc R U P A 2
C62 C 0.6497(9) -0.0406(7) 0.8548(6) 0.0517(9) Uani 0.584(9) 1 d . U P A 2
H62A H 0.680351 0.001088 0.857238 0.078 Uiso 0.584(9) 1 calc R U P A 2
H62B H 0.702864 -0.097654 0.844645 0.078 Uiso 0.584(9) 1 calc R U P A 2
H62C H 0.596089 -0.036370 0.899337 0.078 Uiso 0.584(9) 1 calc R U P A 2
C66 C 1.1065(10) 0.0853(8) 0.6323(5) 0.0503(14) Uani 0.416(9) 1 d G U P A 1
H66 H 1.138192 0.100473 0.588301 0.060 Uiso 0.416(9) 1 calc R U P A 1
C65 C 1.0474(11) 0.0364(9) 0.6379(6) 0.0504(10) Uani 0.416(9) 1 d G U P A 1
C64 C 1.0011(13) 0.0142(11) 0.7022(7) 0.0476(15) Uani 0.416(9) 1 d G U P A 1
C69 C 1.0140(14) 0.0409(12) 0.7610(6) 0.0484(11) Uani 0.416(9) 1 d G U P A 1
C94 C 1.0731(12) 0.0898(10) 0.7554(5) 0.0510(17) Uani 0.416(9) 1 d G U P A 1
H94 H 1.081893 0.108032 0.795513 0.061 Uiso 0.416(9) 1 calc R U P A 1
C53 C 1.1194(10) 0.1120(8) 0.6910(6) 0.0523(11) Uani 0.416(9) 1 d G U P A 1
C70 C 0.9744(15) 0.0301(10) 0.8289(10) 0.0486(11) Uani 0.416(9) 1 d . U P A 1
H70A H 0.899956 0.045623 0.842028 0.073 Uiso 0.416(9) 1 calc R U P A 1
H70B H 0.988403 0.066157 0.857822 0.073 Uiso 0.416(9) 1 calc R U P A 1
H70C H 1.006233 -0.029377 0.835869 0.073 Uiso 0.416(9) 1 calc R U P A 1
C71 C 1.0288(9) -0.0090(7) 0.5695(6) 0.0509(11) Uani 0.584(9) 1 d . U P A 2
H71A H 0.959535 0.023532 0.568957 0.076 Uiso 0.584(9) 1 calc R U P A 2
H71B H 1.035963 -0.067790 0.576476 0.076 Uiso 0.584(9) 1 calc R U P A 2
H71C H 1.079626 -0.007645 0.525178 0.076 Uiso 0.584(9) 1 calc R U P A 2
C72 C 1.1845(12) 0.1667(9) 0.6879(9) 0.0527(11) Uani 0.416(9) 1 d . U P A 1
H72A H 1.162633 0.215604 0.662779 0.079 Uiso 0.416(9) 1 calc R U P A 1
H72B H 1.257288 0.132590 0.663884 0.079 Uiso 0.416(9) 1 calc R U P A 1
H72C H 1.174788 0.186444 0.735129 0.079 Uiso 0.416(9) 1 calc R U P A 1
C73 C 0.3197(6) 0.7553(4) 0.8386(4) 0.0690(15) Uani 1 1 d . U . . .
H73C H 0.263628 0.743065 0.873581 0.083 Uiso 0.584(9) 1 calc R U P A 2
H73D H 0.376670 0.744037 0.856874 0.083 Uiso 0.584(9) 1 calc R U P A 2
H73A H 0.378087 0.762026 0.847855 0.083 Uiso 0.416(9) 1 calc R U P A 1
H73B H 0.283295 0.731005 0.878051 0.083 Uiso 0.416(9) 1 calc R U P A 1
C76 C 0.3142(5) 0.7516(4) 0.7269(4) 0.0661(14) Uani 1 1 d . U . . .
H76C H 0.264911 0.731098 0.717011 0.079 Uiso 0.584(9) 1 calc R U P A 2
H76D H 0.370425 0.746310 0.682823 0.079 Uiso 0.584(9) 1 calc R U P A 2
H76A H 0.293532 0.718127 0.699698 0.079 Uiso 0.416(9) 1 calc R U P A 1
H76B H 0.365652 0.771292 0.694576 0.079 Uiso 0.416(9) 1 calc R U P A 1
B1 B 0.6758(4) 0.5044(3) 0.7937(3) 0.0338(10) Uani 1 1 d . U . . .
B2 B 0.3754(4) 0.4253(3) 0.7007(3) 0.0356(10) Uani 1 1 d . U . . .
B3 B 0.7717(5) 0.0924(4) 0.7215(4) 0.0444(11) Uani 1 1 d . U . . .
O2A O 0.457(3) 0.258(2) 0.9068(18) 0.074(2) Uani 0.355(8) 1 d . U P A 1
O3A O 0.8306(15) 0.3069(13) 0.5368(12) 0.116(3) Uani 0.355(8) 1 d D U P A 1
C63A C 0.3304(12) 0.0528(9) 0.8105(9) 0.0519(9) Uani 0.416(9) 1 d . U P A 1
H63A H 0.302234 0.053762 0.860908 0.078 Uiso 0.416(9) 1 calc R U P A 1
H63B H 0.309258 0.015688 0.788000 0.078 Uiso 0.416(9) 1 calc R U P A 1
H63C H 0.304624 0.110312 0.797488 0.078 Uiso 0.416(9) 1 calc R U P A 1
C74A C 0.2443(16) 0.8432(14) 0.8272(13) 0.074(2) Uani 0.416(9) 1 d . U P A 1
H74A H 0.180709 0.865570 0.868160 0.089 Uiso 0.416(9) 1 calc R U P A 1
H74B H 0.277510 0.885271 0.818217 0.089 Uiso 0.416(9) 1 calc R U P A 1
C75A C 0.2233(15) 0.8246(11) 0.7703(11) 0.070(2) Uani 0.416(9) 1 d . U P A 1
H75A H 0.210592 0.874171 0.743632 0.084 Uiso 0.416(9) 1 calc R U P A 1
H75B H 0.161454 0.809815 0.784989 0.084 Uiso 0.416(9) 1 calc R U P A 1
C77A C 0.5102(17) 0.2150(18) 0.9569(14) 0.074(2) Uani 0.355(8) 1 d D U P A 1
H77A H 0.580576 0.173616 0.932886 0.089 Uiso 0.355(8) 1 calc R U P A 1
H77B H 0.511732 0.255868 0.989721 0.089 Uiso 0.355(8) 1 calc R U P A 1
C78A C 0.4380(13) 0.1738(15) 0.9904(13) 0.076(2) Uani 0.355(8) 1 d D U P A 1
H78A H 0.446825 0.153684 1.034358 0.092 Uiso 0.355(8) 1 calc R U P A 1
H78B H 0.448508 0.124996 0.959562 0.092 Uiso 0.355(8) 1 calc R U P A 1
C79A C 0.3352(15) 0.2402(14) 1.0035(12) 0.077(2) Uani 0.355(8) 1 d D U P A 1
H79A H 0.282180 0.215436 1.010142 0.093 Uiso 0.355(8) 1 calc R U P A 1
H79B H 0.315256 0.280510 1.044379 0.093 Uiso 0.355(8) 1 calc R U P A 1
C80A C 0.352(2) 0.2803(18) 0.9396(15) 0.076(2) Uani 0.355(8) 1 d D U P A 1
H80A H 0.322723 0.260871 0.908935 0.091 Uiso 0.355(8) 1 calc R U P A 1
H80B H 0.317247 0.342557 0.950104 0.091 Uiso 0.355(8) 1 calc R U P A 1
C81A C 0.8563(19) 0.3828(11) 0.5373(18) 0.116(3) Uani 0.355(8) 1 d D U P A 1
H81A H 0.810595 0.422035 0.579798 0.140 Uiso 0.355(8) 1 calc R U P A 1
H81B H 0.849882 0.413117 0.496307 0.140 Uiso 0.355(8) 1 calc R U P A 1
C82A C 0.9676(18) 0.3486(13) 0.5353(16) 0.115(3) Uani 0.355(8) 1 d D U P A 1
H82A H 1.015486 0.348692 0.488624 0.138 Uiso 0.355(8) 1 calc R U P A 1
H82B H 0.977131 0.382063 0.569675 0.138 Uiso 0.355(8) 1 calc R U P A 1
C83A C 0.9831(19) 0.2589(12) 0.5539(15) 0.114(3) Uani 0.355(8) 1 d D U P A 1
H83A H 0.951027 0.257834 0.604316 0.137 Uiso 0.355(8) 1 calc R U P A 1
H83B H 1.056777 0.221992 0.538791 0.137 Uiso 0.355(8) 1 calc R U P A 1
C84A C 0.927(2) 0.2339(13) 0.512(2) 0.115(3) Uani 0.355(8) 1 d D U P A 1
H84A H 0.961815 0.230217 0.461370 0.138 Uiso 0.355(8) 1 calc R U P A 1
H84B H 0.917339 0.180126 0.524149 0.138 Uiso 0.355(8) 1 calc R U P A 1
O2B O 0.4550(17) 0.2721(11) 0.9163(9) 0.072(2) Uani 0.645(8) 1 d . U P A 2
O3B O 0.8537(9) 0.2950(7) 0.5606(6) 0.113(2) Uani 0.645(8) 1 d D U P A 2
C63B C 0.3411(8) 0.0433(6) 0.7760(7) 0.0521(9) Uani 0.584(9) 1 d . U P A 2
H63D H 0.310217 0.104571 0.789701 0.078 Uiso 0.584(9) 1 calc R U P A 2
H63E H 0.311074 0.014315 0.813804 0.078 Uiso 0.584(9) 1 calc R U P A 2
H63F H 0.327556 0.030943 0.734461 0.078 Uiso 0.584(9) 1 calc R U P A 2
C74B C 0.2840(11) 0.8404(9) 0.8257(9) 0.073(2) Uani 0.584(9) 1 d . U P A 2
H74C H 0.336506 0.865058 0.821359 0.087 Uiso 0.584(9) 1 calc R U P A 2
H74D H 0.220452 0.873972 0.863946 0.087 Uiso 0.584(9) 1 calc R U P A 2
C75B C 0.2624(12) 0.8401(8) 0.7571(8) 0.079(2) Uani 0.584(9) 1 d . U P A 2
H75C H 0.187606 0.859711 0.765807 0.094 Uiso 0.584(9) 1 calc R U P A 2
H75D H 0.290664 0.877106 0.725893 0.094 Uiso 0.584(9) 1 calc R U P A 2
C77B C 0.4759(9) 0.2119(10) 0.9641(8) 0.075(2) Uani 0.645(8) 1 d . U P A 2
H77C H 0.481200 0.239096 1.004081 0.090 Uiso 0.645(8) 1 calc R U P A 2
H77D H 0.542193 0.164676 0.941217 0.090 Uiso 0.645(8) 1 calc R U P A 2
C78B C 0.3902(10) 0.1779(8) 0.9890(7) 0.078(2) Uani 0.645(8) 1 d D U P A 2
H78C H 0.415286 0.117039 0.972696 0.093 Uiso 0.645(8) 1 calc R U P A 2
H78D H 0.359707 0.185867 1.040197 0.093 Uiso 0.645(8) 1 calc R U P A 2
C79B C 0.3135(9) 0.2311(8) 0.9564(7) 0.078(2) Uani 0.645(8) 1 d . U P A 2
H79C H 0.316891 0.198133 0.915856 0.093 Uiso 0.645(8) 1 calc R U P A 2
H79D H 0.242743 0.250033 0.990307 0.093 Uiso 0.645(8) 1 calc R U P A 2
C80B C 0.3425(13) 0.3045(9) 0.9347(9) 0.0746(19) Uani 0.645(8) 1 d D U P A 2
H80C H 0.322332 0.325938 0.894261 0.090 Uiso 0.645(8) 1 calc R U P A 2
H80D H 0.308937 0.350977 0.973027 0.090 Uiso 0.645(8) 1 calc R U P A 2
C81B C 0.8627(11) 0.3681(8) 0.5214(9) 0.118(3) Uani 0.645(8) 1 d D U P A 2
H81C H 0.830209 0.421389 0.552845 0.141 Uiso 0.645(8) 1 calc R U P A 2
H81D H 0.830116 0.374578 0.485449 0.141 Uiso 0.645(8) 1 calc R U P A 2
C82B C 0.9759(11) 0.3458(8) 0.4891(9) 0.118(3) Uani 0.645(8) 1 d D U P A 2
H82C H 0.999032 0.380756 0.513021 0.141 Uiso 0.645(8) 1 calc R U P A 2
H82D H 0.994299 0.355159 0.439504 0.141 Uiso 0.645(8) 1 calc R U P A 2
C83B C 1.0244(10) 0.2537(8) 0.4973(9) 0.116(3) Uani 0.645(8) 1 d D U P A 2
H83C H 1.081017 0.222495 0.454385 0.139 Uiso 0.645(8) 1 calc R U P A 2
H83D H 1.050562 0.246086 0.536542 0.139 Uiso 0.645(8) 1 calc R U P A 2
C84B C 0.9359(13) 0.2268(9) 0.5112(12) 0.115(2) Uani 0.645(8) 1 d D U P A 2
H84C H 0.920388 0.221641 0.468485 0.138 Uiso 0.645(8) 1 calc R U P A 2
H84D H 0.948821 0.172104 0.531344 0.138 Uiso 0.645(8) 1 calc R U P A 2
O4 O 0.9919(5) -0.1498(4) 0.9180(3) 0.1072(16) Uani 1 1 d . U . . .
C85A C 0.894(4) -0.146(3) 0.910(2) 0.108(3) Uani 0.40(3) 1 d . U P B 1
H85A H 0.882206 -0.198892 0.921099 0.130 Uiso 0.40(3) 1 calc R U P B 1
H85B H 0.895469 -0.136364 0.861749 0.130 Uiso 0.40(3) 1 calc R U P B 1
C86A C 0.809(3) -0.070(2) 0.9616(18) 0.110(3) Uani 0.40(3) 1 d . U P B 1
H86A H 0.750958 -0.086117 0.989218 0.132 Uiso 0.40(3) 1 calc R U P B 1
H86B H 0.782058 -0.021560 0.936340 0.132 Uiso 0.40(3) 1 calc R U P B 1
C87A C 0.863(2) -0.042(2) 1.0143(16) 0.112(3) Uani 0.40(3) 1 d . U P B 1
H87A H 0.857736 0.017314 1.012036 0.134 Uiso 0.40(3) 1 calc R U P B 1
H87B H 0.832143 -0.051511 1.063065 0.134 Uiso 0.40(3) 1 calc R U P B 1
C88A C 0.960(3) -0.097(2) 0.985(2) 0.111(2) Uani 0.40(3) 1 d . U P B 1
H88A H 0.975107 -0.136856 1.019287 0.133 Uiso 0.40(3) 1 calc R U P B 1
H88B H 1.004839 -0.064685 0.977857 0.133 Uiso 0.40(3) 1 calc R U P B 1
C85B C 0.887(3) -0.135(2) 0.9240(15) 0.108(3) Uani 0.60(3) 1 d . U P B 2
H85C H 0.874186 -0.188644 0.931108 0.130 Uiso 0.60(3) 1 calc R U P B 2
H85D H 0.873860 -0.114369 0.881298 0.130 Uiso 0.60(3) 1 calc R U P B 2
C86B C 0.818(2) -0.0702(15) 0.9854(12) 0.111(2) Uani 0.60(3) 1 d . U P B 2
H86C H 0.803366 -0.011872 0.972019 0.133 Uiso 0.60(3) 1 calc R U P B 2
H86D H 0.753155 -0.078486 1.008717 0.133 Uiso 0.60(3) 1 calc R U P B 2
C87B C 0.8798(16) -0.0878(18) 1.0267(10) 0.113(2) Uani 0.60(3) 1 d . U P B 2
H87C H 0.874934 -0.137042 1.052176 0.135 Uiso 0.60(3) 1 calc R U P B 2
H87D H 0.857393 -0.038450 1.060854 0.135 Uiso 0.60(3) 1 calc R U P B 2
C88B C 0.9947(17) -0.1082(16) 0.9766(14) 0.110(3) Uani 0.60(3) 1 d . U P B 2
H88C H 1.008992 -0.056010 0.965514 0.132 Uiso 0.60(3) 1 calc R U P B 2
H88D H 1.045555 -0.146066 0.996124 0.132 Uiso 0.60(3) 1 calc R U P B 2
C74 C 0.6279(6) -0.0249(6) 0.6767(4) 0.0507(8) Uani 0.584(9) 1 d G U P A 2
C63 C 0.5226(6) -0.0007(5) 0.6918(4) 0.0510(9) Uani 0.584(9) 1 d G U P A 2
H63 H 0.495040 0.007083 0.655282 0.061 Uiso 0.584(9) 1 calc R U P A 2
C58 C 0.4577(5) 0.0122(5) 0.7603(4) 0.0514(8) Uani 0.584(9) 1 d G U P A 2
C57 C 0.4981(6) 0.0009(5) 0.8137(4) 0.0513(9) Uani 0.584(9) 1 d G U P A 2
H57 H 0.453706 0.009718 0.860554 0.062 Uiso 0.584(9) 1 calc R U P A 2
C56 C 0.6033(6) -0.0234(6) 0.7986(4) 0.0512(8) Uani 0.584(9) 1 d G U P A 2
C55 C 0.6682(5) -0.0363(6) 0.7301(4) 0.0507(8) Uani 0.584(9) 1 d G U P A 2
C80 C 0.6363(13) -0.0194(9) 0.8788(9) 0.0518(9) Uani 0.416(9) 1 d . U P A 1
H80E H 0.673215 0.018963 0.874805 0.078 Uiso 0.416(9) 1 calc R U P A 1
H80F H 0.682624 -0.077575 0.878550 0.078 Uiso 0.416(9) 1 calc R U P A 1
H80G H 0.577644 -0.002898 0.922250 0.078 Uiso 0.416(9) 1 calc R U P A 1
C81 C 0.6796(13) -0.0463(10) 0.6262(9) 0.0511(9) Uani 0.416(9) 1 d . U P A 1
H81E H 0.704946 -0.107735 0.614810 0.077 Uiso 0.416(9) 1 calc R U P A 1
H81F H 0.737926 -0.028479 0.617878 0.077 Uiso 0.416(9) 1 calc R U P A 1
H81G H 0.639556 -0.017714 0.596942 0.077 Uiso 0.416(9) 1 calc R U P A 1
C83 C 0.8249(13) -0.1483(10) 0.7312(9) 0.0513(19) Uani 0.416(9) 1 d . U P A 1
H83 H 0.787340 -0.184457 0.737798 0.062 Uiso 0.416(9) 1 calc R U P A 1
C84 C 0.9318(13) -0.1826(10) 0.7210(9) 0.0521(19) Uani 0.416(9) 1 d . U P A 1
H84 H 0.966500 -0.241840 0.719921 0.063 Uiso 0.416(9) 1 calc R U P A 1
C85 C 0.9843(16) -0.1286(12) 0.7126(9) 0.0497(19) Uani 0.416(9) 1 d . U P A 1
H85 H 1.055548 -0.151970 0.706096 0.060 Uiso 0.416(9) 1 calc R U P A 1
C82 C 0.7766(18) -0.0634(14) 0.7315(9) 0.0480(16) Uani 0.416(9) 1 d . U P A 1
C86 C 0.938(2) -0.0427(16) 0.7132(10) 0.0466(17) Uani 0.416(9) 1 d . U P A 1
C87 C 0.831(2) -0.0059(19) 0.7229(11) 0.0463(18) Uani 0.416(9) 1 d . U P A 1
C88 C 0.9420(9) -0.1864(7) 0.6894(6) 0.0490(17) Uani 0.584(9) 1 d . U P A 2
H88 H 0.978897 -0.245940 0.682213 0.059 Uiso 0.584(9) 1 calc R U P A 2
C90 C 0.9388(14) -0.0431(11) 0.6975(7) 0.0458(15) Uani 0.584(9) 1 d . U P A 2
C89 C 0.9924(11) -0.1316(8) 0.6879(6) 0.0470(17) Uani 0.584(9) 1 d . U P A 2
H89 H 1.064006 -0.153932 0.680313 0.056 Uiso 0.584(9) 1 calc R U P A 2
C92 C 0.7827(12) -0.0650(10) 0.7126(6) 0.0466(15) Uani 0.584(9) 1 d . U P A 2
C93 C 0.8386(9) -0.1542(7) 0.7013(6) 0.0474(16) Uani 0.584(9) 1 d . U P A 2
H93 H 0.803736 -0.191540 0.702104 0.057 Uiso 0.584(9) 1 calc R U P A 2
C91 C 0.8320(17) -0.0084(13) 0.7098(8) 0.0457(16) Uani 0.584(9) 1 d . U P A 2
C95 C 1.1874(8) 0.1619(7) 0.6559(6) 0.0527(11) Uani 0.584(9) 1 d . U P A 2
H95A H 1.197972 0.178502 0.608780 0.079 Uiso 0.584(9) 1 calc R U P A 2
H95B H 1.254072 0.129897 0.660786 0.079 Uiso 0.584(9) 1 calc R U P A 2
H95C H 1.151402 0.212727 0.689398 0.079 Uiso 0.584(9) 1 calc R U P A 2
C52 C 0.9715(11) 0.0098(7) 0.8207(7) 0.0486(11) Uani 0.584(9) 1 d . U P A 2
H52A H 0.896397 0.034261 0.835133 0.073 Uiso 0.584(9) 1 calc R U P A 2
H52B H 0.993763 0.028960 0.855317 0.073 Uiso 0.584(9) 1 calc R U P A 2
H52C H 0.995044 -0.052108 0.816389 0.073 Uiso 0.584(9) 1 calc R U P A 2
C49 C 1.0393(12) 0.0153(10) 0.5643(8) 0.0508(11) Uani 0.416(9) 1 d . U P A 1
H49A H 0.966878 0.030953 0.569176 0.076 Uiso 0.416(9) 1 calc R U P A 1
H49B H 1.076167 -0.045421 0.549234 0.076 Uiso 0.416(9) 1 calc R U P A 1
H49C H 1.069814 0.047574 0.529876 0.076 Uiso 0.416(9) 1 calc R U P A 1
C96 C 1.0455(8) 0.0279(7) 0.6254(4) 0.0503(10) Uani 0.584(9) 1 d G U P A 2
C50 C 1.0023(9) 0.0096(8) 0.6921(5) 0.0458(14) Uani 0.584(9) 1 d G U P A 2
C51 C 1.0196(9) 0.0399(8) 0.7474(4) 0.0485(11) Uani 0.584(9) 1 d G U P A 2
C68 C 1.0800(8) 0.0885(7) 0.7361(3) 0.0484(15) Uani 0.584(9) 1 d G U P A 2
H68 H 1.091817 0.109225 0.773951 0.058 Uiso 0.584(9) 1 calc R U P A 2
C67 C 1.1232(7) 0.1068(6) 0.6695(4) 0.0524(11) Uani 0.584(9) 1 d G U P A 2
C54 C 1.1059(7) 0.0765(6) 0.6141(3) 0.0514(13) Uani 0.584(9) 1 d G U P A 2
H54 H 1.135408 0.089015 0.568564 0.062 Uiso 0.584(9) 1 calc R U 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
K1 K2 3.7774(15) . ?
K1 K4 4.1989(15) . ?
K1 S1 3.2317(16) . ?
K1 S2 3.1348(16) . ?
K1 S3 3.1056(15) . ?
K1 O1 2.864(4) . ?
K1 C16 3.396(5) . ?
K1 C17 3.379(5) . ?
K1 C18 3.267(5) . ?
K1 C19 3.234(5) . ?
K1 C20 3.277(5) . ?
K1 C21 3.375(5) . ?
K2 K3 4.0817(15) . ?
K2 K4 5.0122(15) . ?
K2 S2 3.1202(15) . ?
K2 S3 3.1731(17) . ?
K2 S4 3.1369(16) . ?
K2 O1 2.871(4) . ?
K2 C40 3.455(5) . ?
K2 C42 3.469(5) . ?
K2 C43 3.271(6) . ?
K2 C44 3.148(5) . ?
K2 C45 3.261(5) . ?
K3 K4 4.2164(17) . ?
K3 K5 3.9310(16) . ?
K3 K6 4.1036(17) . ?
K3 S1 3.2257(16) . ?
K3 S2 3.2195(15) . ?
K3 S4 3.4205(16) . ?
K3 S6 3.2365(17) . ?
K3 C11 3.528(5) . ?
K3 O2A 2.94(4) . ?
K3 O2B 2.84(2) . ?
K4 K5 4.1872(15) . ?
K4 K6 4.0336(16) . ?
K4 S1 3.3358(16) . ?
K4 S3 3.2282(16) . ?
K4 S4 3.2073(16) . ?
K4 S5 3.2699(16) . ?
K4 C33 3.343(6) . ?
K4 C34 3.457(6) . ?
K4 O3A 2.89(2) . ?
K4 O3B 3.028(11) . ?
K5 S4 3.0236(15) . ?
K5 S5 3.2267(19) . ?
K5 S6 3.1325(18) . ?
K5 C59 3.288(12) . ?
K5 C79 3.248(11) . ?
K5 C78 3.221(11) . ?
K5 C77 3.234(13) . ?
K5 C75 3.274(13) . ?
K5 O2A 2.89(3) . ?
K5 O2B 3.145(16) . ?
K5 C57 3.214(8) . ?
K5 C56 3.229(9) . ?
K6 S1 3.1640(17) . ?
K6 S5 3.1499(18) . ?
K6 S6 3.1944(19) . ?
K6 C66 3.310(14) . ?
K6 C65 3.327(16) . ?
K6 C64 3.519(19) . ?
K6 C53 3.487(13) . ?
K6 O3B 2.979(12) . ?
K6 C96 3.462(11) . ?
K6 C68 3.531(11) . ?
K6 C67 3.439(10) . ?
K6 C54 3.404(10) . ?
S1 B1 1.818(6) . ?
S2 B1 1.798(6) . ?
S3 B2 1.795(5) . ?
S4 B2 1.810(6) . ?
S5 B3 1.795(7) . ?
S6 B3 1.810(7) . ?
O1 C73 1.432(7) . ?
O1 C76 1.427(7) . ?
C1 C2 1.412(6) . ?
C1 C6 1.409(7) . ?
C1 B1 1.599(7) . ?
C2 C3 1.397(7) . ?
C2 C16 1.504(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C6 C7 1.495(7) . ?
C7 C8 1.403(7) . ?
C7 C12 1.406(7) . ?
C8 C9 1.392(7) . ?
C8 C14 1.513(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(8) . ?
C10 C11 1.390(8) . ?
C10 C15 1.510(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(7) . ?
C12 C13 1.507(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(8) . ?
C16 C21 1.407(7) . ?
C17 C18 1.410(8) . ?
C17 C23 1.498(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C19 C20 1.378(8) . ?
C19 C24 1.516(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(7) . ?
C21 C22 1.501(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.402(7) . ?
C25 C30 1.414(7) . ?
C25 B2 1.596(7) . ?
C26 C27 1.398(7) . ?
C26 C40 1.509(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(7) . ?
C30 C31 1.507(7) . ?
C31 C32 1.397(7) . ?
C31 C36 1.396(7) . ?
C32 C33 1.390(8) . ?
C32 C39 1.503(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C34 C35 1.378(8) . ?
C34 C38 1.512(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(7) . ?
C36 C37 1.513(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.399(7) . ?
C40 C45 1.400(7) . ?
C41 C42 1.391(8) . ?
C41 C47 1.509(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(9) . ?
C43 C44 1.388(8) . ?
C43 C48 1.514(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.400(8) . ?
C45 C46 1.507(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C60 C59 1.3900 . ?
C60 C75 1.3900 . ?
C60 C81 1.453(16) . ?
C59 H59 0.9500 . ?
C59 C79 1.3900 . ?
C79 C78 1.3900 . ?
C79 C63A 1.529(16) . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 C75 1.3900 . ?
C77 C80 1.492(17) . ?
C75 C82 1.53(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C74 1.544(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C56 1.499(12) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C66 C53 1.3900 . ?
C65 C64 1.3900 . ?
C65 C49 1.610(19) . ?
C64 C69 1.3900 . ?
C64 C86 1.54(3) . ?
C69 C94 1.3900 . ?
C69 C70 1.36(2) . ?
C94 H94 0.9500 . ?
C94 C53 1.3900 . ?
C53 C72 1.552(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C96 1.449(13) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74A 1.58(2) . ?
C73 C74B 1.403(16) . ?
C76 H76C 0.9900 . ?
C76 H76D 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75A 1.489(19) . ?
C76 C75B 1.463(15) . ?
B3 C87 1.59(3) . ?
B3 C91 1.61(2) . ?
O2A C77A 1.51(5) . ?
O2A C80A 1.40(5) . ?
O3A C81A 1.475(9) . ?
O3A C84A 1.455(11) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.37(3) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77A C78A 1.465(19) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78A C79A 1.48(2) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C79A C80A 1.45(2) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.528(11) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C82A C83A 1.519(13) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.536(14) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
O2B C77B 1.42(3) . ?
O2B C80B 1.47(3) . ?
O3B C81B 1.490(10) . ?
O3B C84B 1.445(12) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C63B C58 1.538(12) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.54(2) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78B 1.519(15) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C78B C79B 1.513(16) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C79B C80B 1.478(17) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.493(12) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C82B C83B 1.503(14) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C83B C84B 1.482(15) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
O4 C85A 1.49(6) . ?
O4 C88A 1.49(4) . ?
O4 C85B 1.45(4) . ?
O4 C88B 1.43(3) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85A C86A 1.55(5) . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
C86A C87A 1.70(4) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87A C88A 1.34(4) . ?
C88A H88A 0.9900 . ?
C88A H88B 0.9900 . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C85B C86B 1.51(3) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C86B C87B 1.39(3) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C87B C88B 1.59(3) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
C74 C63 1.3900 . ?
C74 C55 1.3900 . ?
C63 H63 0.9500 . ?
C63 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C92 1.505(17) . ?
C80 H80E 0.9800 . ?
C80 H80F 0.9800 . ?
C80 H80G 0.9800 . ?
C81 H81E 0.9800 . ?
C81 H81F 0.9800 . ?
C81 H81G 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.42(2) . ?
C83 C82 1.36(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.38(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.37(3) . ?
C82 C87 1.45(4) . ?
C86 C87 1.43(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.384(17) . ?
C88 C93 1.368(15) . ?
C90 C89 1.41(2) . ?
C90 C91 1.41(3) . ?
C90 C50 1.50(2) . ?
C89 H89 0.9500 . ?
C92 C93 1.425(17) . ?
C92 C91 1.39(3) . ?
C93 H93 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C67 1.524(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.600(16) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C96 C50 1.3900 . ?
C96 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 C54 1.3900 . ?
C54 H54 0.9500 . ?

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
K2 K1 K4 77.66(3) . . ?
S1 K1 K2 90.75(3) . . ?
S1 K1 K4 51.36(3) . . ?
S1 K1 C16 72.65(9) . . ?
S1 K1 C17 71.38(10) . . ?
S1 K1 C18 91.94(10) . . ?
S1 K1 C19 114.60(11) . . ?
S1 K1 C20 114.98(10) . . ?
S1 K1 C21 93.91(10) . . ?
S2 K1 K2 52.67(3) . . ?
S2 K1 K4 90.85(3) . . ?
S2 K1 S1 60.26(4) . . ?
S2 K1 C16 72.04(9) . . ?
S2 K1 C17 92.19(10) . . ?
S2 K1 C18 114.44(11) . . ?
S2 K1 C19 116.01(11) . . ?
S2 K1 C20 94.29(10) . . ?
S2 K1 C21 72.77(10) . . ?
S3 K1 K2 53.84(3) . . ?
S3 K1 K4 49.74(3) . . ?
S3 K1 S1 97.53(4) . . ?
S3 K1 S2 101.25(4) . . ?
S3 K1 C16 169.89(9) . . ?
S3 K1 C17 155.47(11) . . ?
S3 K1 C18 142.94(11) . . ?
S3 K1 C19 139.21(11) . . ?
S3 K1 C20 147.48(11) . . ?
S3 K1 C21 162.17(11) . . ?
O1 K1 K2 48.88(9) . . ?
O1 K1 K4 121.53(9) . . ?
O1 K1 S1 134.00(9) . . ?
O1 K1 S2 75.86(9) . . ?
O1 K1 S3 77.04(9) . . ?
O1 K1 C16 107.84(12) . . ?
O1 K1 C17 126.58(13) . . ?
O1 K1 C18 119.97(14) . . ?
O1 K1 C19 95.77(14) . . ?
O1 K1 C20 79.37(14) . . ?
O1 K1 C21 85.18(13) . . ?
C16 K1 K2 122.46(9) . . ?
C16 K1 K4 121.67(9) . . ?
C17 K1 K2 144.66(10) . . ?
C17 K1 K4 110.31(10) . . ?
C17 K1 C16 23.78(13) . . ?
C18 K1 K2 162.12(11) . . ?
C18 K1 K4 117.37(11) . . ?
C18 K1 C16 42.47(13) . . ?
C18 K1 C17 24.43(13) . . ?
C18 K1 C20 42.51(15) . . ?
C18 K1 C21 49.59(14) . . ?
C19 K1 K2 143.01(12) . . ?
C19 K1 K4 139.11(12) . . ?
C19 K1 C16 50.19(13) . . ?
C19 K1 C17 43.34(14) . . ?
C19 K1 C18 24.68(14) . . ?
C19 K1 C20 24.43(14) . . ?
C19 K1 C21 43.24(14) . . ?
C20 K1 K2 121.17(11) . . ?
C20 K1 K4 159.09(11) . . ?
C20 K1 C16 42.35(13) . . ?
C20 K1 C17 49.31(14) . . ?
C20 K1 C21 24.27(13) . . ?
C21 K1 K2 112.59(10) . . ?
C21 K1 K4 144.81(10) . . ?
C21 K1 C16 23.98(13) . . ?
C21 K1 C17 42.18(14) . . ?
K1 K2 K3 80.17(3) . . ?
K1 K2 K4 54.92(2) . . ?
K3 K2 K4 54.08(2) . . ?
S2 K2 K1 53.03(3) . . ?
S2 K2 K3 51.00(3) . . ?
S2 K2 K4 77.05(3) . . ?
S2 K2 S3 100.08(4) . . ?
S2 K2 S4 100.98(4) . . ?
S2 K2 C40 169.40(9) . . ?
S2 K2 C42 143.36(10) . . ?
S2 K2 C43 139.51(11) . . ?
S2 K2 C44 148.09(11) . . ?
S2 K2 C45 163.68(10) . . ?
S3 K2 K1 52.20(3) . . ?
S3 K2 K3 92.86(4) . . ?
S3 K2 K4 38.86(3) . . ?
S3 K2 C40 73.59(9) . . ?
S3 K2 C42 113.97(10) . . ?
S3 K2 C43 118.78(11) . . ?
S3 K2 C45 75.09(10) . . ?
S4 K2 K1 93.23(4) . . ?
S4 K2 K3 54.69(3) . . ?
S4 K2 K4 38.31(3) . . ?
S4 K2 S3 60.52(4) . . ?
S4 K2 C40 68.56(9) . . ?
S4 K2 C42 85.24(10) . . ?
S4 K2 C43 107.50(12) . . ?
S4 K2 C44 110.78(11) . . ?
S4 K2 C45 90.26(10) . . ?
O1 K2 K1 48.72(9) . . ?
O1 K2 K3 123.15(9) . . ?
O1 K2 K4 100.10(9) . . ?
O1 K2 S2 76.00(9) . . ?
O1 K2 S3 75.85(9) . . ?
O1 K2 S4 135.24(9) . . ?
O1 K2 C40 109.89(12) . . ?
O1 K2 C42 123.93(13) . . ?
O1 K2 C43 101.54(15) . . ?
O1 K2 C44 83.32(14) . . ?
O1 K2 C45 87.69(13) . . ?
C40 K2 K1 123.84(9) . . ?
C40 K2 K3 119.92(9) . . ?
C40 K2 K4 93.03(9) . . ?
C40 K2 C42 40.68(12) . . ?
C42 K2 K1 163.51(10) . . ?
C42 K2 K3 111.70(10) . . ?
C42 K2 K4 121.99(10) . . ?
C43 K2 K1 148.68(12) . . ?
C43 K2 K3 130.97(12) . . ?
C43 K2 K4 141.28(11) . . ?
C43 K2 C40 49.35(14) . . ?
C43 K2 C42 23.41(14) . . ?
C44 K2 K1 125.51(11) . . ?
C44 K2 K3 153.26(11) . . ?
C44 K2 K4 131.13(10) . . ?
C44 K2 S3 98.04(11) . . ?
C44 K2 C40 42.49(13) . . ?
C44 K2 C42 41.61(14) . . ?
C44 K2 C43 24.88(15) . . ?
C44 K2 C45 25.16(14) . . ?
C45 K2 K1 115.11(10) . . ?
C45 K2 K3 143.56(10) . . ?
C45 K2 K4 105.97(10) . . ?
C45 K2 C40 23.83(12) . . ?
C45 K2 C42 48.58(13) . . ?
C45 K2 C43 43.88(14) . . ?
K2 K3 K4 74.30(3) . . ?
K2 K3 K6 127.92(4) . . ?
K5 K3 K2 95.33(3) . . ?
K5 K3 K4 61.73(3) . . ?
K5 K3 K6 80.51(3) . . ?
K6 K3 K4 57.98(3) . . ?
S1 K3 K2 85.57(3) . . ?
S1 K3 K4 51.17(3) . . ?
S1 K3 K5 109.78(4) . . ?
S1 K3 K6 49.39(3) . . ?
S1 K3 S4 93.34(4) . . ?
S1 K3 S6 98.97(4) . . ?
S1 K3 C11 105.00(9) . . ?
S2 K3 K2 48.86(3) . . ?
S2 K3 K4 89.38(4) . . ?
S2 K3 K5 140.74(4) . . ?
S2 K3 K6 107.44(4) . . ?
S2 K3 S1 59.47(3) . . ?
S2 K3 S4 93.23(4) . . ?
S2 K3 S6 156.75(5) . . ?
S2 K3 C11 87.38(9) . . ?
S4 K3 K2 48.45(3) . . ?
S4 K3 K4 48.29(3) . . ?
S4 K3 K5 47.95(3) . . ?
S4 K3 K6 102.48(4) . . ?
S4 K3 C11 158.91(10) . . ?
S6 K3 K2 145.38(5) . . ?
S6 K3 K4 82.00(4) . . ?
S6 K3 K5 50.71(3) . . ?
S6 K3 K6 49.90(3) . . ?
S6 K3 S4 96.94(4) . . ?
S6 K3 C11 90.50(9) . . ?
C11 K3 K2 121.66(9) . . ?
C11 K3 K4 152.76(9) . . ?
C11 K3 K5 130.59(9) . . ?
C11 K3 K6 97.41(9) . . ?
O2A K3 K2 89.5(8) . . ?
O2A K3 K4 104.6(7) . . ?
O2A K3 K5 47.0(6) . . ?
O2A K3 K6 119.9(7) . . ?
O2A K3 S1 155.7(7) . . ?
O2A K3 S2 131.0(7) . . ?
O2A K3 S4 66.1(8) . . ?
O2A K3 S6 72.3(7) . . ?
O2A K3 C11 97.8(7) . . ?
O2B K3 K2 88.2(4) . . ?
O2B K3 K4 109.3(4) . . ?
O2B K3 K5 52.4(3) . . ?
O2B K3 K6 124.6(4) . . ?
O2B K3 S1 160.5(4) . . ?
O2B K3 S2 127.2(4) . . ?
O2B K3 S4 68.9(4) . . ?
O2B K3 S6 76.1(4) . . ?
O2B K3 C11 94.0(4) . . ?
K1 K4 K3 74.03(3) . . ?
K5 K4 K1 123.59(4) . . ?
K5 K4 K3 55.78(3) . . ?
K6 K4 K1 98.63(3) . . ?
K6 K4 K3 59.61(3) . . ?
K6 K4 K5 78.34(3) . . ?
S1 K4 K1 49.17(3) . . ?
S1 K4 K3 48.88(3) . . ?
S1 K4 K5 101.94(4) . . ?
S1 K4 K6 49.75(3) . . ?
S1 K4 C33 166.07(10) . . ?
S1 K4 C34 151.98(11) . . ?
S3 K4 K1 47.24(3) . . ?
S3 K4 K3 89.62(4) . . ?
S3 K4 K5 104.37(4) . . ?
S3 K4 K6 141.48(4) . . ?
S3 K4 S1 93.11(4) . . ?
S3 K4 S5 153.13(5) . . ?
S3 K4 C33 100.60(10) . . ?
S3 K4 C34 97.36(10) . . ?
S4 K4 K1 84.73(3) . . ?
S4 K4 K3 52.77(3) . . ?
S4 K4 K5 45.94(3) . . ?
S4 K4 K6 108.13(4) . . ?
S4 K4 S1 95.30(4) . . ?
S4 K4 S3 59.22(3) . . ?
S4 K4 S5 95.29(4) . . ?
S4 K4 C33 93.85(10) . . ?
S4 K4 C34 112.39(10) . . ?
S5 K4 K1 146.80(4) . . ?
S5 K4 K3 79.66(4) . . ?
S5 K4 K5 49.42(3) . . ?
S5 K4 K6 49.76(3) . . ?
S5 K4 S1 98.00(4) . . ?
S5 K4 C33 70.67(10) . . ?
S5 K4 C34 84.10(11) . . ?
C33 K4 K1 142.52(10) . . ?
C33 K4 K3 132.88(10) . . ?
C33 K4 K5 77.17(10) . . ?
C33 K4 K6 117.14(10) . . ?
C33 K4 C34 23.48(14) . . ?
C34 K4 K1 126.59(11) . . ?
C34 K4 K3 156.28(11) . . ?
C34 K4 K5 100.50(11) . . ?
C34 K4 K6 120.24(10) . . ?
O3A K4 K1 95.5(4) . . ?
O3A K4 K3 115.8(4) . . ?
O3A K4 K5 126.9(4) . . ?
O3A K4 K6 60.0(4) . . ?
O3A K4 S1 76.1(4) . . ?
O3A K4 S3 128.7(4) . . ?
O3A K4 S4 168.0(4) . . ?
O3A K4 S5 77.9(4) . . ?
O3A K4 C33 93.2(4) . . ?
O3A K4 C34 77.0(4) . . ?
O3B K4 K1 95.2(2) . . ?
O3B K4 K3 103.3(2) . . ?
O3B K4 K5 118.3(2) . . ?
O3B K4 K6 47.3(2) . . ?
O3B K4 S1 67.1(2) . . ?
O3B K4 S3 135.4(2) . . ?
O3B K4 S4 155.2(2) . . ?
O3B K4 S5 71.4(2) . . ?
O3B K4 C33 100.8(2) . . ?
O3B K4 C34 87.5(3) . . ?
S4 K5 S5 99.92(4) . . ?
S4 K5 S6 108.13(5) . . ?
S4 K5 C59 132.03(19) . . ?
S4 K5 C79 129.64(18) . . ?
S4 K5 C78 141.55(19) . . ?
S4 K5 C77 163.6(2) . . ?
S4 K5 C75 170.7(2) . . ?
S4 K5 O2B 70.7(4) . . ?
S4 K5 C57 143.62(14) . . ?
S4 K5 C56 167.86(15) . . ?
S5 K5 C59 94.0(2) . . ?
S5 K5 C79 116.48(19) . . ?
S5 K5 C77 95.9(2) . . ?
S5 K5 C75 74.26(18) . . ?
S5 K5 C56 92.06(14) . . ?
S6 K5 S5 60.00(4) . . ?
S6 K5 C59 118.50(19) . . ?
S6 K5 C79 119.67(19) . . ?
S6 K5 C78 97.8(2) . . ?
S6 K5 C77 76.07(19) . . ?
S6 K5 C75 75.54(19) . . ?
S6 K5 O2B 73.5(4) . . ?
S6 K5 C57 101.92(15) . . ?
S6 K5 C56 79.56(13) . . ?
C79 K5 C59 24.54(8) . . ?
C79 K5 C75 50.45(13) . . ?
C78 K5 S5 117.76(18) . . ?
C78 K5 C59 43.40(12) . . ?
C78 K5 C79 24.81(8) . . ?
C78 K5 C77 24.87(9) . . ?
C78 K5 C75 43.50(13) . . ?
C77 K5 C59 50.45(13) . . ?
C77 K5 C79 43.60(12) . . ?
C77 K5 C75 24.65(9) . . ?
C75 K5 C59 43.04(13) . . ?
O2A K5 S4 72.4(8) . . ?
O2A K5 S5 129.1(9) . . ?
O2A K5 S6 74.5(9) . . ?
O2A K5 C59 129.1(8) . . ?
O2A K5 C79 104.7(8) . . ?
O2A K5 C78 88.3(8) . . ?
O2A K5 C77 94.1(8) . . ?
O2A K5 C75 116.9(8) . . ?
O2B K5 S5 127.1(4) . . ?
O2B K5 C57 99.5(4) . . ?
O2B K5 C56 103.5(4) . . ?
C57 K5 S5 112.82(13) . . ?
C57 K5 C56 24.92(6) . . ?
S1 K6 S6 101.18(5) . . ?
S1 K6 C66 148.11(18) . . ?
S1 K6 C65 169.1(2) . . ?
S1 K6 C64 167.6(2) . . ?
S1 K6 C53 136.39(17) . . ?
S1 K6 C96 166.70(15) . . ?
S1 K6 C68 140.57(14) . . ?
S1 K6 C67 139.04(12) . . ?
S1 K6 C54 149.01(13) . . ?
S5 K6 S1 104.30(5) . . ?
S5 K6 S6 60.17(4) . . ?
S5 K6 C66 100.33(19) . . ?
S5 K6 C65 78.06(18) . . ?
S5 K6 C64 75.7(2) . . ?
S5 K6 C53 119.01(17) . . ?
S5 K6 C96 74.16(13) . . ?
S5 K6 C68 112.98(15) . . ?
S5 K6 C67 114.96(12) . . ?
S5 K6 C54 94.88(14) . . ?
S6 K6 C66 108.57(17) . . ?
S6 K6 C65 89.3(2) . . ?
S6 K6 C64 67.8(2) . . ?
S6 K6 C53 104.34(19) . . ?
S6 K6 C96 89.56(14) . . ?
S6 K6 C68 87.02(15) . . ?
S6 K6 C67 107.89(13) . . ?
S6 K6 C54 109.48(12) . . ?
C66 K6 C65 24.18(10) . . ?
C66 K6 C64 41.14(15) . . ?
C66 K6 C53 23.41(9) . . ?
C65 K6 C64 23.21(12) . . ?
C65 K6 C53 41.30(12) . . ?
C53 K6 C64 46.75(14) . . ?
O3B K6 S1 70.0(2) . . ?
O3B K6 S5 73.7(2) . . ?
O3B K6 S6 129.5(2) . . ?
O3B K6 C96 97.2(3) . . ?
O3B K6 C68 132.1(3) . . ?
O3B K6 C67 109.5(3) . . ?
O3B K6 C54 93.0(2) . . ?
C96 K6 C68 46.84(10) . . ?
C67 K6 C96 40.83(8) . . ?
C67 K6 C68 22.96(6) . . ?
C54 K6 C96 23.34(6) . . ?
C54 K6 C68 40.57(9) . . ?
C54 K6 C67 23.43(6) . . ?
K1 S1 K4 79.47(4) . . ?
K3 S1 K1 103.36(4) . . ?
K3 S1 K4 79.95(4) . . ?
K6 S1 K1 154.95(5) . . ?
K6 S1 K3 79.91(4) . . ?
K6 S1 K4 76.66(4) . . ?
B1 S1 K1 70.86(17) . . ?
B1 S1 K3 75.49(16) . . ?
B1 S1 K4 135.33(17) . . ?
B1 S1 K6 132.96(18) . . ?
K1 S2 K3 105.73(5) . . ?
K2 S2 K1 74.30(4) . . ?
K2 S2 K3 80.14(4) . . ?
B1 S2 K1 73.69(18) . . ?
B1 S2 K2 132.48(18) . . ?
B1 S2 K3 75.86(17) . . ?
K1 S3 K2 73.96(4) . . ?
K1 S3 K4 83.02(4) . . ?
K2 S3 K4 103.07(4) . . ?
B2 S3 K1 134.60(19) . . ?
B2 S3 K2 72.86(19) . . ?
B2 S3 K4 75.32(18) . . ?
K2 S4 K3 76.86(4) . . ?
K2 S4 K4 104.37(4) . . ?
K4 S4 K3 78.94(4) . . ?
K5 S4 K2 148.14(5) . . ?
K5 S4 K3 74.90(4) . . ?
K5 S4 K4 84.39(4) . . ?
B2 S4 K2 73.72(18) . . ?
B2 S4 K3 134.51(18) . . ?
B2 S4 K4 75.76(18) . . ?
B2 S4 K5 137.81(19) . . ?
K5 S5 K4 80.26(4) . . ?
K6 S5 K4 77.83(4) . . ?
K6 S5 K5 109.07(5) . . ?
B3 S5 K4 128.3(2) . . ?
B3 S5 K5 70.2(2) . . ?
B3 S5 K6 73.40(19) . . ?
K5 S6 K3 76.21(4) . . ?
K5 S6 K6 110.34(5) . . ?
K6 S6 K3 79.30(4) . . ?
B3 S6 K3 126.1(2) . . ?
B3 S6 K5 72.62(19) . . ?
B3 S6 K6 72.03(19) . . ?
K1 O1 K2 82.39(10) . . ?
C73 O1 K1 130.1(4) . . ?
C73 O1 K2 101.0(4) . . ?
C76 O1 K1 104.6(4) . . ?
C76 O1 K2 131.8(4) . . ?
C76 O1 C73 108.6(4) . . ?
C2 C1 B1 121.4(4) . . ?
C6 C1 C2 117.9(4) . . ?
C6 C1 B1 120.6(4) . . ?
C1 C2 C16 121.0(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 C16 118.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 120.6(4) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 119.0(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 C12 119.1(4) . . ?
C12 C7 C6 121.4(4) . . ?
C7 C8 C14 119.7(4) . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 C14 120.3(5) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.5(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C15 120.0(5) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 C15 121.7(5) . . ?
K3 C11 H11 105.8 . . ?
C10 C11 K3 80.8(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C12 C11 K3 83.9(3) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C13 121.3(4) . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 C13 119.2(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 K1 118.7(3) . . ?
C17 C16 K1 77.4(3) . . ?
C17 C16 C2 120.3(5) . . ?
C17 C16 C21 120.3(5) . . ?
C21 C16 K1 77.2(3) . . ?
C21 C16 C2 119.3(5) . . ?
C16 C17 K1 78.8(3) . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 C23 121.1(5) . . ?
C18 C17 K1 73.4(3) . . ?
C18 C17 C23 120.1(5) . . ?
C23 C17 K1 118.7(3) . . ?
K1 C18 H18 112.4 . . ?
C17 C18 K1 82.2(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 K1 76.3(3) . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 K1 79.0(3) . . ?
C18 C19 C24 121.0(5) . . ?
C20 C19 K1 79.5(3) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C24 120.9(5) . . ?
C24 C19 K1 111.2(3) . . ?
K1 C20 H20 113.6 . . ?
C19 C20 K1 76.0(3) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(5) . . ?
C21 C20 K1 81.8(3) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 K1 78.8(3) . . ?
C16 C21 C22 121.1(5) . . ?
C20 C21 K1 73.9(3) . . ?
C20 C21 C16 118.4(5) . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 K1 118.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.5(4) . . ?
C26 C25 B2 121.2(4) . . ?
C30 C25 B2 121.2(4) . . ?
C25 C26 C40 120.4(4) . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 C40 118.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C31 119.9(4) . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 C31 119.7(4) . . ?
C32 C31 C30 120.3(4) . . ?
C36 C31 C30 120.2(4) . . ?
C36 C31 C32 119.5(5) . . ?
C31 C32 C39 120.4(5) . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 C39 120.3(5) . . ?
K4 C33 H33 100.9 . . ?
C32 C33 K4 86.5(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 K4 82.9(4) . . ?
C34 C33 C32 121.7(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 K4 73.6(3) . . ?
C33 C34 C38 120.0(5) . . ?
C35 C34 K4 91.8(4) . . ?
C35 C34 C33 118.1(5) . . ?
C35 C34 C38 121.9(5) . . ?
C38 C34 K4 105.2(4) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(5) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C37 120.5(5) . . ?
C35 C36 C31 119.5(5) . . ?
C35 C36 C37 120.0(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 K2 118.5(3) . . ?
C41 C40 K2 83.9(3) . . ?
C41 C40 C26 120.7(5) . . ?
C41 C40 C45 119.8(5) . . ?
C45 C40 K2 70.3(3) . . ?
C45 C40 C26 119.5(4) . . ?
C40 C41 C47 120.1(5) . . ?
C42 C41 C40 119.2(5) . . ?
C42 C41 C47 120.6(5) . . ?
K2 C42 H42 118.0 . . ?
C41 C42 K2 83.4(3) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 K2 70.2(3) . . ?
C43 C42 C41 122.3(5) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 K2 86.4(3) . . ?
C42 C43 C44 117.7(5) . . ?
C42 C43 C48 121.0(6) . . ?
C44 C43 K2 72.6(3) . . ?
C44 C43 C48 121.3(6) . . ?
C48 C43 K2 110.8(3) . . ?
K2 C44 H44 106.3 . . ?
C43 C44 K2 82.5(3) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.1(5) . . ?
C45 C44 K2 81.9(3) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 K2 85.9(3) . . ?
C40 C45 C44 118.8(5) . . ?
C40 C45 C46 119.9(5) . . ?
C44 C45 K2 72.9(3) . . ?
C44 C45 C46 121.3(5) . . ?
C46 C45 K2 112.0(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C59 C60 K5 77.3(4) . . ?
C59 C60 C75 120.0 . . ?
C59 C60 C81 120.4(9) . . ?
C75 C60 K5 76.7(4) . . ?
C75 C60 C81 119.6(9) . . ?
C81 C60 K5 119.3(8) . . ?
K5 C59 H59 116.2 . . ?
C60 C59 K5 78.3(4) . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C79 120.0 . . ?
C79 C59 K5 76.1(4) . . ?
C79 C59 H59 120.0 . . ?
C59 C79 K5 79.3(4) . . ?
C59 C79 C78 120.0 . . ?
C59 C79 C63A 122.1(8) . . ?
C78 C79 K5 76.5(4) . . ?
C78 C79 C63A 117.8(8) . . ?
C63A C79 K5 111.8(7) . . ?
K5 C78 H78 113.7 . . ?
C79 C78 K5 78.7(4) . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C77 C78 K5 78.1(4) . . ?
C77 C78 H78 120.0 . . ?
C78 C77 K5 77.0(4) . . ?
C78 C77 C80 114.3(9) . . ?
C75 C77 K5 79.3(4) . . ?
C75 C77 C78 120.0 . . ?
C75 C77 C80 125.7(9) . . ?
C80 C77 K5 113.1(8) . . ?
C60 C75 K5 78.9(4) . . ?
C60 C75 C82 122.0(9) . . ?
C77 C75 K5 76.1(4) . . ?
C77 C75 C60 120.0 . . ?
C77 C75 C82 117.9(9) . . ?
C82 C75 K5 117.4(10) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C74 C61 H61A 109.5 . . ?
C74 C61 H61B 109.5 . . ?
C74 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
K6 C66 H66 106.1 . . ?
C65 C66 K6 78.6(6) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C53 120.0 . . ?
C53 C66 K6 85.5(5) . . ?
C53 C66 H66 120.0 . . ?
C66 C65 K6 77.2(6) . . ?
C66 C65 C64 120.0 . . ?
C66 C65 C49 111.9(9) . . ?
C64 C65 K6 86.2(6) . . ?
C64 C65 C49 128.1(9) . . ?
C49 C65 K6 103.9(9) . . ?
C65 C64 K6 70.6(5) . . ?
C65 C64 C86 123.8(10) . . ?
C69 C64 K6 85.7(5) . . ?
C69 C64 C65 120.0 . . ?
C69 C64 C86 116.1(10) . . ?
C86 C64 K6 116.8(12) . . ?
C64 C69 C94 120.0 . . ?
C70 C69 C64 131.0(11) . . ?
C70 C69 C94 109.0(11) . . ?
C69 C94 H94 120.0 . . ?
C69 C94 C53 120.0 . . ?
C53 C94 H94 120.0 . . ?
C66 C53 K6 71.1(5) . . ?
C66 C53 C72 122.3(8) . . ?
C94 C53 K6 86.4(5) . . ?
C94 C53 C66 120.0 . . ?
C94 C53 C72 117.7(8) . . ?
C72 C53 K6 113.1(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C96 C71 H71A 109.5 . . ?
C96 C71 H71B 109.5 . . ?
C96 C71 H71C 109.5 . . ?
C53 C72 H72A 109.5 . . ?
C53 C72 H72B 109.5 . . ?
C53 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O1 C73 H73C 109.9 . . ?
O1 C73 H73D 109.9 . . ?
O1 C73 H73A 110.7 . . ?
O1 C73 H73B 110.7 . . ?
O1 C73 C74A 105.1(10) . . ?
H73C C73 H73D 108.3 . . ?
H73A C73 H73B 108.8 . . ?
C74A C73 H73A 110.7 . . ?
C74A C73 H73B 110.7 . . ?
C74B C73 O1 109.0(8) . . ?
C74B C73 H73C 109.9 . . ?
C74B C73 H73D 109.9 . . ?
O1 C76 H76C 110.0 . . ?
O1 C76 H76D 110.0 . . ?
O1 C76 H76A 110.8 . . ?
O1 C76 H76B 110.8 . . ?
O1 C76 C75A 104.9(9) . . ?
O1 C76 C75B 108.5(8) . . ?
H76C C76 H76D 108.4 . . ?
H76A C76 H76B 108.8 . . ?
C75A C76 H76A 110.8 . . ?
C75A C76 H76B 110.8 . . ?
C75B C76 H76C 110.0 . . ?
C75B C76 H76D 110.0 . . ?
S2 B1 S1 124.3(3) . . ?
C1 B1 S1 119.8(4) . . ?
C1 B1 S2 115.9(4) . . ?
S3 B2 S4 123.7(3) . . ?
C25 B2 S3 117.2(4) . . ?
C25 B2 S4 119.0(3) . . ?
S5 B3 S6 123.9(3) . . ?
C87 B3 S5 124.2(9) . . ?
C87 B3 S6 111.9(9) . . ?
C91 B3 S5 114.6(7) . . ?
C91 B3 S6 121.5(7) . . ?
K5 O2A K3 84.9(10) . . ?
C77A O2A K3 98(2) . . ?
C77A O2A K5 117(2) . . ?
C80A O2A K3 135(2) . . ?
C80A O2A K5 113(2) . . ?
C80A O2A C77A 108(3) . . ?
C81A O3A K4 110.8(15) . . ?
C84A O3A K4 135.5(16) . . ?
C84A O3A C81A 107.5(9) . . ?
C79 C63A H63A 109.5 . . ?
C79 C63A H63B 109.5 . . ?
C79 C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C73 C74A H74A 111.0 . . ?
C73 C74A H74B 111.0 . . ?
H74A C74A H74B 109.0 . . ?
C75A C74A C73 103.9(15) . . ?
C75A C74A H74A 111.0 . . ?
C75A C74A H74B 111.0 . . ?
C76 C75A H75A 110.2 . . ?
C76 C75A H75B 110.2 . . ?
C74A C75A C76 107.5(15) . . ?
C74A C75A H75A 110.2 . . ?
C74A C75A H75B 110.2 . . ?
H75A C75A H75B 108.5 . . ?
O2A C77A H77A 112.4 . . ?
O2A C77A H77B 112.4 . . ?
H77A C77A H77B 110.0 . . ?
C78A C77A O2A 97(2) . . ?
C78A C77A H77A 112.4 . . ?
C78A C77A H77B 112.4 . . ?
C77A C78A H78A 110.8 . . ?
C77A C78A H78B 110.8 . . ?
C77A C78A C79A 104.8(18) . . ?
H78A C78A H78B 108.9 . . ?
C79A C78A H78A 110.8 . . ?
C79A C78A H78B 110.8 . . ?
C78A C79A H79A 111.6 . . ?
C78A C79A H79B 111.6 . . ?
H79A C79A H79B 109.4 . . ?
C80A C79A C78A 101.1(18) . . ?
C80A C79A H79A 111.6 . . ?
C80A C79A H79B 111.6 . . ?
O2A C80A C79A 108(3) . . ?
O2A C80A H80A 110.0 . . ?
O2A C80A H80B 110.0 . . ?
C79A C80A H80A 110.0 . . ?
C79A C80A H80B 110.0 . . ?
H80A C80A H80B 108.4 . . ?
O3A C81A H81A 110.9 . . ?
O3A C81A H81B 110.9 . . ?
O3A C81A C82A 104.5(8) . . ?
H81A C81A H81B 108.9 . . ?
C82A C81A H81A 110.9 . . ?
C82A C81A H81B 110.9 . . ?
C81A C82A H82A 111.3 . . ?
C81A C82A H82B 111.3 . . ?
H82A C82A H82B 109.2 . . ?
C83A C82A C81A 102.3(10) . . ?
C83A C82A H82A 111.3 . . ?
C83A C82A H82B 111.3 . . ?
C82A C83A H83A 111.8 . . ?
C82A C83A H83B 111.8 . . ?
C82A C83A C84A 100.1(11) . . ?
H83A C83A H83B 109.5 . . ?
C84A C83A H83A 111.8 . . ?
C84A C83A H83B 111.8 . . ?
O3A C84A C83A 97.8(12) . . ?
O3A C84A H84A 112.2 . . ?
O3A C84A H84B 112.2 . . ?
C83A C84A H84A 112.2 . . ?
C83A C84A H84B 112.2 . . ?
H84A C84A H84B 109.8 . . ?
K3 O2B K5 82.0(5) . . ?
C77B O2B K3 123.7(14) . . ?
C77B O2B K5 108.1(11) . . ?
C77B O2B C80B 104.6(15) . . ?
C80B O2B K3 127.6(11) . . ?
C80B O2B K5 102.7(11) . . ?
K6 O3B K4 84.4(3) . . ?
C81B O3B K4 105.9(7) . . ?
C81B O3B K6 138.5(10) . . ?
C84B O3B K4 134.8(8) . . ?
C84B O3B K6 100.9(12) . . ?
C84B O3B C81B 99.3(11) . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C58 C63B H63D 109.5 . . ?
C58 C63B H63E 109.5 . . ?
C58 C63B H63F 109.5 . . ?
C73 C74B H74C 110.6 . . ?
C73 C74B H74D 110.6 . . ?
C73 C74B C75B 105.9(11) . . ?
H74C C74B H74D 108.7 . . ?
C75B C74B H74C 110.6 . . ?
C75B C74B H74D 110.6 . . ?
C76 C75B C74B 104.4(10) . . ?
C76 C75B H75C 110.9 . . ?
C76 C75B H75D 110.9 . . ?
C74B C75B H75C 110.9 . . ?
C74B C75B H75D 110.9 . . ?
H75C C75B H75D 108.9 . . ?
O2B C77B H77C 109.8 . . ?
O2B C77B H77D 109.8 . . ?
O2B C77B C78B 109.6(13) . . ?
H77C C77B H77D 108.2 . . ?
C78B C77B H77C 109.8 . . ?
C78B C77B H77D 109.8 . . ?
C77B C78B H78C 111.2 . . ?
C77B C78B H78D 111.2 . . ?
H78C C78B H78D 109.1 . . ?
C79B C78B C77B 102.9(9) . . ?
C79B C78B H78C 111.2 . . ?
C79B C78B H78D 111.2 . . ?
C78B C79B H79C 110.6 . . ?
C78B C79B H79D 110.6 . . ?
H79C C79B H79D 108.7 . . ?
C80B C79B C78B 105.9(10) . . ?
C80B C79B H79C 110.6 . . ?
C80B C79B H79D 110.6 . . ?
O2B C80B C79B 104.9(11) . . ?
O2B C80B H80C 110.8 . . ?
O2B C80B H80D 110.8 . . ?
C79B C80B H80C 110.8 . . ?
C79B C80B H80D 110.8 . . ?
H80C C80B H80D 108.8 . . ?
O3B C81B H81C 111.0 . . ?
O3B C81B H81D 111.0 . . ?
O3B C81B C82B 104.0(9) . . ?
H81C C81B H81D 109.0 . . ?
C82B C81B H81C 111.0 . . ?
C82B C81B H81D 111.0 . . ?
C81B C82B H82C 110.6 . . ?
C81B C82B H82D 110.6 . . ?
C81B C82B C83B 105.6(8) . . ?
H82C C82B H82D 108.7 . . ?
C83B C82B H82C 110.6 . . ?
C83B C82B H82D 110.6 . . ?
C82B C83B H83C 111.6 . . ?
C82B C83B H83D 111.6 . . ?
H83C C83B H83D 109.4 . . ?
C84B C83B C82B 101.1(10) . . ?
C84B C83B H83C 111.6 . . ?
C84B C83B H83D 111.6 . . ?
O3B C84B C83B 102.5(10) . . ?
O3B C84B H84C 111.3 . . ?
O3B C84B H84D 111.3 . . ?
C83B C84B H84C 111.3 . . ?
C83B C84B H84D 111.3 . . ?
H84C C84B H84D 109.2 . . ?
C85A O4 C88A 105.0(19) . . ?
C88B O4 C85B 110.8(13) . . ?
O4 C85A H85A 110.7 . . ?
O4 C85A H85B 110.7 . . ?
O4 C85A C86A 105(3) . . ?
H85A C85A H85B 108.8 . . ?
C86A C85A H85A 110.7 . . ?
C86A C85A H85B 110.7 . . ?
C85A C86A H86A 110.3 . . ?
C85A C86A H86B 110.3 . . ?
C85A C86A C87A 107(3) . . ?
H86A C86A H86B 108.6 . . ?
C87A C86A H86A 110.3 . . ?
C87A C86A H86B 110.3 . . ?
C86A C87A H87A 112.0 . . ?
C86A C87A H87B 112.0 . . ?
H87A C87A H87B 109.7 . . ?
C88A C87A C86A 99(3) . . ?
C88A C87A H87A 112.0 . . ?
C88A C87A H87B 112.0 . . ?
O4 C88A H88A 107.0 . . ?
O4 C88A H88B 107.1 . . ?
C87A C88A O4 121(3) . . ?
C87A C88A H88A 107.0 . . ?
C87A C88A H88B 107.1 . . ?
H88A C88A H88B 106.8 . . ?
O4 C85B H85C 110.4 . . ?
O4 C85B H85D 110.4 . . ?
O4 C85B C86B 107(2) . . ?
H85C C85B H85D 108.6 . . ?
C86B C85B H85C 110.4 . . ?
C86B C85B H85D 110.4 . . ?
C85B C86B H86C 111.6 . . ?
C85B C86B H86D 111.6 . . ?
H86C C86B H86D 109.4 . . ?
C87B C86B C85B 101(2) . . ?
C87B C86B H86C 111.6 . . ?
C87B C86B H86D 111.6 . . ?
C86B C87B H87C 110.3 . . ?
C86B C87B H87D 110.3 . . ?
C86B C87B C88B 107.2(19) . . ?
H87C C87B H87D 108.5 . . ?
C88B C87B H87C 110.3 . . ?
C88B C87B H87D 110.3 . . ?
O4 C88B C87B 98.9(16) . . ?
O4 C88B H88C 112.0 . . ?
O4 C88B H88D 112.0 . . ?
C87B C88B H88C 112.0 . . ?
C87B C88B H88D 112.0 . . ?
H88C C88B H88D 109.7 . . ?
C61 C74 K5 121.3(5) . . ?
C63 C74 K5 77.9(3) . . ?
C63 C74 C61 119.2(6) . . ?
C63 C74 C55 120.0 . . ?
C55 C74 K5 73.9(3) . . ?
C55 C74 C61 120.8(6) . . ?
K5 C63 H63 118.7 . . ?
C74 C63 K5 79.0(3) . . ?
C74 C63 H63 120.0 . . ?
C74 C63 C58 120.0 . . ?
C58 C63 K5 73.2(3) . . ?
C58 C63 H63 120.0 . . ?
C63B C58 K5 111.5(5) . . ?
C63 C58 K5 83.2(3) . . ?
C63 C58 C63B 119.1(6) . . ?
C57 C58 K5 73.2(3) . . ?
C57 C58 C63B 120.8(6) . . ?
C57 C58 C63 120.0 . . ?
K5 C57 H57 109.8 . . ?
C58 C57 K5 82.4(3) . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 K5 78.1(3) . . ?
C56 C57 H57 120.0 . . ?
C62 C56 K5 113.2(5) . . ?
C57 C56 K5 76.9(3) . . ?
C57 C56 C62 121.2(6) . . ?
C55 C56 K5 83.0(3) . . ?
C55 C56 C62 118.7(6) . . ?
C55 C56 C57 120.0 . . ?
C74 C55 K5 82.7(3) . . ?
C74 C55 C92 119.2(6) . . ?
C56 C55 K5 72.7(3) . . ?
C56 C55 C74 120.0 . . ?
C56 C55 C92 120.8(6) . . ?
C92 C55 K5 116.7(7) . . ?
C77 C80 H80E 109.5 . . ?
C77 C80 H80F 109.5 . . ?
C77 C80 H80G 109.5 . . ?
H80E C80 H80F 109.5 . . ?
H80E C80 H80G 109.5 . . ?
H80F C80 H80G 109.5 . . ?
C60 C81 H81E 109.5 . . ?
C60 C81 H81F 109.5 . . ?
C60 C81 H81G 109.5 . . ?
H81E C81 H81F 109.5 . . ?
H81E C81 H81G 109.5 . . ?
H81F C81 H81G 109.5 . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.8(16) . . ?
C83 C84 H84 120.5 . . ?
C85 C84 C83 119.0(14) . . ?
C85 C84 H84 120.5 . . ?
C84 C85 H85 118.5 . . ?
C86 C85 C84 123.0(18) . . ?
C86 C85 H85 118.5 . . ?
C83 C82 C75 115.5(17) . . ?
C83 C82 C87 122(2) . . ?
C87 C82 C75 122.5(18) . . ?
C85 C86 C64 121(2) . . ?
C85 C86 C87 120(2) . . ?
C87 C86 C64 120(2) . . ?
C82 C87 B3 120(2) . . ?
C86 C87 B3 123(2) . . ?
C86 C87 C82 117(2) . . ?
C89 C88 H88 120.3 . . ?
C93 C88 H88 120.3 . . ?
C93 C88 C89 119.4(10) . . ?
C89 C90 C91 120.6(15) . . ?
C89 C90 C50 115.9(13) . . ?
C91 C90 C50 123.4(15) . . ?
C88 C89 C90 120.9(12) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
C93 C92 C55 116.3(12) . . ?
C91 C92 C55 122.6(13) . . ?
C91 C92 C93 121.2(14) . . ?
C88 C93 C92 120.5(11) . . ?
C88 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C90 C91 B3 120.1(16) . . ?
C92 C91 B3 122.5(16) . . ?
C92 C91 C90 117.4(16) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C67 C95 H95A 109.5 . . ?
C67 C95 H95B 109.5 . . ?
C67 C95 H95C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C65 C49 H49A 109.5 . . ?
C65 C49 H49B 109.5 . . ?
C65 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C71 C96 K6 114.9(7) . . ?
C50 C96 K6 82.3(4) . . ?
C50 C96 C71 117.3(7) . . ?
C50 C96 C54 120.0 . . ?
C54 C96 K6 76.0(4) . . ?
C54 C96 C71 122.6(7) . . ?
C96 C50 C90 114.9(7) . . ?
C51 C50 C90 125.1(7) . . ?
C51 C50 C96 120.0 . . ?
C50 C51 C52 115.2(7) . . ?
C50 C51 C68 120.0 . . ?
C68 C51 C52 124.7(7) . . ?
K6 C68 H68 114.7 . . ?
C51 C68 K6 81.0(4) . . ?
C51 C68 H68 120.0 . . ?
C51 C68 C67 120.0 . . ?
C67 C68 K6 74.8(4) . . ?
C67 C68 H68 120.0 . . ?
C95 C67 K6 109.8(6) . . ?
C68 C67 K6 82.2(4) . . ?
C68 C67 C95 121.1(6) . . ?
C54 C67 K6 76.9(3) . . ?
C54 C67 C95 118.9(6) . . ?
C54 C67 C68 120.0 . . ?
K6 C54 H54 109.9 . . ?
C96 C54 K6 80.7(4) . . ?
C96 C54 H54 120.0 . . ?
C67 C54 K6 79.7(3) . . ?
C67 C54 C96 120.0 . . ?
C67 C54 H54 120.0 . . ?

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 S1 B1 S2 57.8(3) . . . . ?
K1 S1 B1 C1 -121.3(4) . . . . ?
K1 S2 B1 S1 -59.2(3) . . . . ?
K1 S2 B1 C1 120.0(4) . . . . ?
K1 S3 B2 S4 -11.3(5) . . . . ?
K1 S3 B2 C25 167.0(3) . . . . ?
K1 O1 C73 C74A 133.6(10) . . . . ?
K1 O1 C73 C74B 112.3(8) . . . . ?
K1 O1 C76 C75A -163.7(9) . . . . ?
K1 O1 C76 C75B -135.5(8) . . . . ?
K1 C16 C17 C18 63.7(4) . . . . ?
K1 C16 C17 C23 -116.9(4) . . . . ?
K1 C16 C21 C20 -64.7(4) . . . . ?
K1 C16 C21 C22 116.4(5) . . . . ?
K1 C17 C18 C19 68.6(5) . . . . ?
K1 C18 C19 C20 71.8(4) . . . . ?
K1 C18 C19 C24 -108.2(5) . . . . ?
K1 C19 C20 C21 70.5(5) . . . . ?
K1 C20 C21 C16 67.4(4) . . . . ?
K1 C20 C21 C22 -113.8(4) . . . . ?
K2 S2 B1 S1 -9.7(5) . . . . ?
K2 S2 B1 C1 169.4(2) . . . . ?
K2 S3 B2 S4 -56.0(3) . . . . ?
K2 S3 B2 C25 122.3(4) . . . . ?
K2 S4 B2 S3 56.6(3) . . . . ?
K2 S4 B2 C25 -121.7(4) . . . . ?
K2 O1 C73 C74A -137.1(10) . . . . ?
K2 O1 C73 C74B -158.4(8) . . . . ?
K2 O1 C76 C75A 103.5(10) . . . . ?
K2 O1 C76 C75B 131.6(8) . . . . ?
K2 C40 C41 C42 60.1(4) . . . . ?
K2 C40 C41 C47 -120.7(4) . . . . ?
K2 C40 C45 C44 -68.0(4) . . . . ?
K2 C40 C45 C46 113.0(4) . . . . ?
K2 C42 C43 C44 68.2(4) . . . . ?
K2 C42 C43 C48 -112.2(5) . . . . ?
K2 C43 C44 C45 75.5(4) . . . . ?
K2 C44 C45 C40 75.3(4) . . . . ?
K2 C44 C45 C46 -105.7(4) . . . . ?
K3 S1 B1 S2 -52.2(3) . . . . ?
K3 S1 B1 C1 128.7(4) . . . . ?
K3 S2 B1 S1 52.3(3) . . . . ?
K3 S2 B1 C1 -128.6(4) . . . . ?
K3 S4 B2 S3 4.9(5) . . . . ?
K3 S4 B2 C25 -173.4(3) . . . . ?
K3 S6 B3 S5 3.9(5) . . . . ?
K3 S6 B3 C87 -175.7(13) . . . . ?
K3 S6 B3 C91 -174.8(10) . . . . ?
K3 C11 C12 C7 -74.1(4) . . . . ?
K3 C11 C12 C13 107.8(4) . . . . ?
K3 O2A C77A C78A 176.2(17) . . . . ?
K3 O2A C80A C79A -132(3) . . . . ?
K3 O2B C77B C78B -176.3(9) . . . . ?
K3 O2B C80B C79B 167.4(10) . . . . ?
K4 S1 B1 S2 6.6(5) . . . . ?
K4 S1 B1 C1 -172.5(2) . . . . ?
K4 S3 B2 S4 53.0(3) . . . . ?
K4 S3 B2 C25 -128.7(4) . . . . ?
K4 S4 B2 S3 -53.3(3) . . . . ?
K4 S4 B2 C25 128.4(4) . . . . ?
K4 S5 B3 S6 -0.8(5) . . . . ?
K4 S5 B3 C87 178.8(15) . . . . ?
K4 S5 B3 C91 178.0(10) . . . . ?
K4 C33 C34 C35 -83.1(5) . . . . ?
K4 C33 C34 C38 98.3(5) . . . . ?
K4 C34 C35 C36 -70.6(5) . . . . ?
K4 O3A C81A C82A 138.3(18) . . . . ?
K4 O3A C84A C83A -105(2) . . . . ?
K4 O3B C81B C82B 177.9(11) . . . . ?
K4 O3B C84B C83B 176.3(10) . . . . ?
K5 S4 B2 S3 -117.8(3) . . . . ?
K5 S4 B2 C25 63.9(5) . . . . ?
K5 S5 B3 S6 -59.9(3) . . . . ?
K5 S5 B3 C87 119.7(15) . . . . ?
K5 S5 B3 C91 118.9(10) . . . . ?
K5 S6 B3 S5 61.4(3) . . . . ?
K5 S6 B3 C87 -118.2(14) . . . . ?
K5 S6 B3 C91 -117.3(11) . . . . ?
K5 C60 C59 C79 -66.3(4) . . . . ?
K5 C60 C75 C77 66.6(4) . . . . ?
K5 C60 C75 C82 -115.5(12) . . . . ?
K5 C59 C79 C78 -67.5(4) . . . . ?
K5 C59 C79 C63A 109.2(9) . . . . ?
K5 C79 C78 C77 -69.0(4) . . . . ?
K5 C78 C77 C75 -69.3(4) . . . . ?
K5 C78 C77 C80 109.7(9) . . . . ?
K5 C77 C75 C60 -68.1(4) . . . . ?
K5 C77 C75 C82 113.9(12) . . . . ?
K5 C75 C82 C83 173.3(11) . . . . ?
K5 C75 C82 C87 -0.2(18) . . . . ?
K5 O2A C77A C78A -96(2) . . . . ?
K5 O2A C80A C79A 121(3) . . . . ?
K5 O2B C77B C78B -83.9(13) . . . . ?
K5 O2B C80B C79B 77.7(14) . . . . ?
K5 C74 C63 C58 -63.1(2) . . . . ?
K5 C74 C55 C56 65.2(3) . . . . ?
K5 C74 C55 C92 -116.6(9) . . . . ?
K5 C63 C58 C63B 110.9(6) . . . . ?
K5 C63 C58 C57 -66.1(3) . . . . ?
K5 C58 C57 C56 -71.5(3) . . . . ?
K5 C57 C56 C62 109.4(7) . . . . ?
K5 C57 C56 C55 -73.9(3) . . . . ?
K5 C56 C55 C74 -70.5(3) . . . . ?
K5 C56 C55 C92 111.2(9) . . . . ?
K5 C55 C92 C93 175.4(7) . . . . ?
K5 C55 C92 C91 -2.3(13) . . . . ?
K6 S1 B1 S2 -113.0(3) . . . . ?
K6 S1 B1 C1 67.9(4) . . . . ?
K6 S5 B3 S6 58.1(3) . . . . ?
K6 S5 B3 C87 -122.2(15) . . . . ?
K6 S5 B3 C91 -123.1(10) . . . . ?
K6 S6 B3 S5 -57.5(3) . . . . ?
K6 S6 B3 C87 122.8(14) . . . . ?
K6 S6 B3 C91 123.8(11) . . . . ?
K6 C66 C65 C64 -77.9(5) . . . . ?
K6 C66 C65 C49 100.0(10) . . . . ?
K6 C66 C53 C94 74.1(6) . . . . ?
K6 C66 C53 C72 -105.9(11) . . . . ?
K6 C65 C64 C69 -72.9(5) . . . . ?
K6 C65 C64 C86 109.8(16) . . . . ?
K6 C64 C69 C94 -64.7(5) . . . . ?
K6 C64 C69 C70 112.8(17) . . . . ?
K6 C64 C86 C85 175.7(12) . . . . ?
K6 C64 C86 C87 -3.1(19) . . . . ?
K6 O3B C81B C82B 78.2(16) . . . . ?
K6 O3B C84B C83B -90.8(15) . . . . ?
K6 C96 C50 C90 111.0(10) . . . . ?
K6 C96 C50 C51 -68.9(3) . . . . ?
K6 C96 C54 C67 72.3(4) . . . . ?
K6 C68 C67 C95 108.5(8) . . . . ?
K6 C68 C67 C54 -69.9(4) . . . . ?
K6 C67 C54 C96 -72.8(4) . . . . ?
S5 B3 C87 C82 -82.0(19) . . . . ?
S5 B3 C87 C86 95.4(19) . . . . ?
S5 B3 C91 C90 99.2(11) . . . . ?
S5 B3 C91 C92 -82.2(13) . . . . ?
S6 B3 C87 C82 97.6(16) . . . . ?
S6 B3 C87 C86 -84.9(18) . . . . ?
S6 B3 C91 C90 -82.0(13) . . . . ?
S6 B3 C91 C92 96.6(12) . . . . ?
O1 C73 C74A C75A 15.7(18) . . . . ?
O1 C73 C74B C75B 19.5(13) . . . . ?
O1 C76 C75A C74A 32.6(18) . . . . ?
O1 C76 C75B C74B 4.8(13) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C16 K1 4.6(6) . . . . ?
C1 C2 C16 C17 -87.3(6) . . . . ?
C1 C2 C16 C21 95.5(6) . . . . ?
C1 C6 C7 C8 89.7(6) . . . . ?
C1 C6 C7 C12 -92.4(6) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C1 C6 C7 -179.3(4) . . . . ?
C2 C1 B1 S1 91.4(5) . . . . ?
C2 C1 B1 S2 -87.7(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C2 C16 C17 K1 116.0(4) . . . . ?
C2 C16 C17 C18 179.8(4) . . . . ?
C2 C16 C17 C23 -0.8(7) . . . . ?
C2 C16 C21 K1 -115.9(4) . . . . ?
C2 C16 C21 C20 179.4(4) . . . . ?
C2 C16 C21 C22 0.5(7) . . . . ?
C3 C2 C16 K1 -174.3(4) . . . . ?
C3 C2 C16 C17 93.8(6) . . . . ?
C3 C2 C16 C21 -83.3(6) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 -89.9(6) . . . . ?
C5 C6 C7 C12 87.9(6) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C6 C1 C2 C16 -178.8(5) . . . . ?
C6 C1 B1 S1 -92.2(5) . . . . ?
C6 C1 B1 S2 88.6(5) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C6 C7 C8 C14 -0.2(7) . . . . ?
C6 C7 C12 C11 -179.5(4) . . . . ?
C6 C7 C12 C13 -1.4(7) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 C7 C12 C11 -1.7(7) . . . . ?
C8 C7 C12 C13 176.4(5) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C8 C9 C10 C15 -179.7(5) . . . . ?
C9 C10 C11 K3 77.0(5) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C7 1.2(8) . . . . ?
C10 C11 C12 C13 -177.0(5) . . . . ?
C12 C7 C8 C9 1.0(7) . . . . ?
C12 C7 C8 C14 -178.1(4) . . . . ?
C14 C8 C9 C10 179.3(5) . . . . ?
C15 C10 C11 K3 -104.1(5) . . . . ?
C15 C10 C11 C12 179.0(5) . . . . ?
C16 C2 C3 C4 178.3(5) . . . . ?
C16 C17 C18 K1 -66.6(4) . . . . ?
C16 C17 C18 C19 2.0(7) . . . . ?
C17 C16 C21 K1 67.0(4) . . . . ?
C17 C16 C21 C20 2.3(7) . . . . ?
C17 C16 C21 C22 -176.6(5) . . . . ?
C17 C18 C19 K1 -71.7(4) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C17 C18 C19 C24 -179.9(5) . . . . ?
C18 C19 C20 K1 -71.5(4) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C19 C20 C21 K1 -67.5(5) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C19 C20 C21 C22 178.7(5) . . . . ?
C21 C16 C17 K1 -66.8(4) . . . . ?
C21 C16 C17 C18 -3.1(7) . . . . ?
C21 C16 C17 C23 176.3(5) . . . . ?
C23 C17 C18 K1 113.9(4) . . . . ?
C23 C17 C18 C19 -177.5(5) . . . . ?
C24 C19 C20 K1 108.5(5) . . . . ?
C24 C19 C20 C21 179.0(5) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C25 C26 C40 K2 5.6(6) . . . . ?
C25 C26 C40 C41 -94.7(6) . . . . ?
C25 C26 C40 C45 87.9(6) . . . . ?
C25 C30 C31 C32 85.4(6) . . . . ?
C25 C30 C31 C36 -94.3(6) . . . . ?
C26 C25 C30 C29 -0.9(7) . . . . ?
C26 C25 C30 C31 178.8(4) . . . . ?
C26 C25 B2 S3 -97.4(5) . . . . ?
C26 C25 B2 S4 81.0(5) . . . . ?
C26 C27 C28 C29 -0.9(8) . . . . ?
C26 C40 C41 C42 179.7(4) . . . . ?
C26 C40 C41 C47 -1.1(7) . . . . ?
C26 C40 C45 K2 -112.3(4) . . . . ?
C26 C40 C45 C44 179.7(4) . . . . ?
C26 C40 C45 C46 0.8(7) . . . . ?
C27 C26 C40 K2 -171.4(3) . . . . ?
C27 C26 C40 C41 88.2(6) . . . . ?
C27 C26 C40 C45 -89.2(6) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C25 1.2(8) . . . . ?
C28 C29 C30 C31 -178.5(5) . . . . ?
C29 C30 C31 C32 -94.8(6) . . . . ?
C29 C30 C31 C36 85.4(6) . . . . ?
C30 C25 C26 C27 -0.3(7) . . . . ?
C30 C25 C26 C40 -177.3(4) . . . . ?
C30 C25 B2 S3 80.5(5) . . . . ?
C30 C25 B2 S4 -101.1(5) . . . . ?
C30 C31 C32 C33 -176.8(5) . . . . ?
C30 C31 C32 C39 3.0(7) . . . . ?
C30 C31 C36 C35 176.8(5) . . . . ?
C30 C31 C36 C37 -3.0(7) . . . . ?
C31 C32 C33 K4 78.8(5) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
C32 C31 C36 C35 -3.0(8) . . . . ?
C32 C31 C36 C37 177.3(5) . . . . ?
C32 C33 C34 K4 81.4(5) . . . . ?
C32 C33 C34 C35 -1.7(9) . . . . ?
C32 C33 C34 C38 179.7(5) . . . . ?
C33 C34 C35 C36 1.7(9) . . . . ?
C34 C35 C36 C31 0.6(8) . . . . ?
C34 C35 C36 C37 -179.7(5) . . . . ?
C36 C31 C32 C33 3.0(8) . . . . ?
C36 C31 C32 C39 -177.3(5) . . . . ?
C38 C34 C35 C36 -179.7(5) . . . . ?
C39 C32 C33 K4 -101.0(5) . . . . ?
C39 C32 C33 C34 179.6(5) . . . . ?
C40 C26 C27 C28 178.3(5) . . . . ?
C40 C41 C42 K2 -59.8(4) . . . . ?
C40 C41 C42 C43 1.8(8) . . . . ?
C41 C40 C45 K2 70.3(4) . . . . ?
C41 C40 C45 C44 2.4(7) . . . . ?
C41 C40 C45 C46 -176.6(4) . . . . ?
C41 C42 C43 K2 -68.2(5) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C41 C42 C43 C48 179.6(5) . . . . ?
C42 C43 C44 K2 -76.2(5) . . . . ?
C42 C43 C44 C45 -0.7(8) . . . . ?
C43 C44 C45 K2 -75.8(5) . . . . ?
C43 C44 C45 C40 -0.5(7) . . . . ?
C43 C44 C45 C46 178.5(5) . . . . ?
C45 C40 C41 C42 -3.0(7) . . . . ?
C45 C40 C41 C47 176.3(4) . . . . ?
C47 C41 C42 K2 121.0(4) . . . . ?
C47 C41 C42 C43 -177.5(5) . . . . ?
C48 C43 C44 K2 104.2(5) . . . . ?
C48 C43 C44 C45 179.7(5) . . . . ?
C60 C59 C79 K5 67.5(4) . . . . ?
C60 C59 C79 C78 0.0 . . . . ?
C60 C59 C79 C63A 176.7(11) . . . . ?
C60 C75 C82 C83 -92.8(15) . . . . ?
C60 C75 C82 C87 93.7(17) . . . . ?
C59 C60 C75 K5 -66.6(4) . . . . ?
C59 C60 C75 C77 0.0 . . . . ?
C59 C60 C75 C82 177.9(14) . . . . ?
C59 C79 C78 K5 69.0(4) . . . . ?
C59 C79 C78 C77 0.0 . . . . ?
C79 C78 C77 K5 69.3(4) . . . . ?
C79 C78 C77 C75 0.0 . . . . ?
C79 C78 C77 C80 179.1(11) . . . . ?
C78 C77 C75 K5 68.1(4) . . . . ?
C78 C77 C75 C60 0.0 . . . . ?
C78 C77 C75 C82 -177.9(13) . . . . ?
C77 C75 C82 C83 85.1(16) . . . . ?
C77 C75 C82 C87 -88.4(16) . . . . ?
C75 C60 C59 K5 66.3(4) . . . . ?
C75 C60 C59 C79 0.0 . . . . ?
C75 C82 C87 B3 -9(2) . . . . ?
C75 C82 C87 C86 173.8(15) . . . . ?
C61 C74 C63 K5 -119.3(7) . . . . ?
C61 C74 C63 C58 177.7(8) . . . . ?
C61 C74 C55 K5 117.2(7) . . . . ?
C61 C74 C55 C56 -177.6(8) . . . . ?
C61 C74 C55 C92 0.6(10) . . . . ?
C62 C56 C55 K5 -112.7(6) . . . . ?
C62 C56 C55 C74 176.8(8) . . . . ?
C62 C56 C55 C92 -1.5(10) . . . . ?
C66 C65 C64 K6 72.9(5) . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C66 C65 C64 C86 -177.3(18) . . . . ?
C65 C66 C53 K6 -74.1(6) . . . . ?
C65 C66 C53 C94 0.0 . . . . ?
C65 C66 C53 C72 -180.0(14) . . . . ?
C65 C64 C69 C94 0.0 . . . . ?
C65 C64 C69 C70 177(2) . . . . ?
C65 C64 C86 C85 92.0(18) . . . . ?
C65 C64 C86 C87 -87(2) . . . . ?
C64 C69 C94 C53 0.0 . . . . ?
C64 C86 C87 B3 1(3) . . . . ?
C64 C86 C87 C82 178.7(15) . . . . ?
C69 C64 C86 C85 -85.4(18) . . . . ?
C69 C64 C86 C87 95.8(17) . . . . ?
C69 C94 C53 K6 65.7(5) . . . . ?
C69 C94 C53 C66 0.0 . . . . ?
C69 C94 C53 C72 180.0(13) . . . . ?
C53 C66 C65 K6 77.9(5) . . . . ?
C53 C66 C65 C64 0.0 . . . . ?
C53 C66 C65 C49 177.9(12) . . . . ?
C70 C69 C94 C53 -178.0(16) . . . . ?
C71 C96 C50 C90 -3.1(12) . . . . ?
C71 C96 C50 C51 177.1(10) . . . . ?
C71 C96 C54 K6 110.8(9) . . . . ?
C71 C96 C54 C67 -176.9(11) . . . . ?
C73 O1 C76 C75A -21.4(11) . . . . ?
C73 O1 C76 C75B 6.8(10) . . . . ?
C73 C74A C75A C76 -29(2) . . . . ?
C73 C74B C75B C76 -14.8(15) . . . . ?
C76 O1 C73 C74A 4.3(12) . . . . ?
C76 O1 C73 C74B -17.0(10) . . . . ?
B1 C1 C2 C3 176.5(5) . . . . ?
B1 C1 C2 C16 -2.3(7) . . . . ?
B1 C1 C6 C5 -176.1(5) . . . . ?
B1 C1 C6 C7 4.2(7) . . . . ?
B2 C25 C26 C27 177.7(4) . . . . ?
B2 C25 C26 C40 0.8(7) . . . . ?
B2 C25 C30 C29 -178.9(4) . . . . ?
B2 C25 C30 C31 0.8(7) . . . . ?
O2A C77A C78A C79A -45(3) . . . . ?
O3A C81A C82A C83A -15(3) . . . . ?
C63A C79 C78 K5 -107.8(9) . . . . ?
C63A C79 C78 C77 -176.8(10) . . . . ?
C77A O2A C80A C79A -10(3) . . . . ?
C77A C78A C79A C80A 41(3) . . . . ?
C78A C79A C80A O2A -18(3) . . . . ?
C80A O2A C77A C78A 34(3) . . . . ?
C81A O3A C84A C83A 44(3) . . . . ?
C81A C82A C83A C84A 41(2) . . . . ?
C82A C83A C84A O3A -52(2) . . . . ?
C84A O3A C81A C82A -19(3) . . . . ?
O2B C77B C78B C79B -5.5(17) . . . . ?
O3B C81B C82B C83B 13.2(18) . . . . ?
C63B C58 C57 K5 -105.4(6) . . . . ?
C63B C58 C57 C56 -176.9(8) . . . . ?
C77B O2B C80B C79B -35.2(17) . . . . ?
C77B C78B C79B C80B -16.3(16) . . . . ?
C78B C79B C80B O2B 31.9(17) . . . . ?
C80B O2B C77B C78B 25.1(17) . . . . ?
C81B O3B C84B C83B 52.7(18) . . . . ?
C81B C82B C83B C84B 18.1(19) . . . . ?
C82B C83B C84B O3B -44.3(19) . . . . ?
C84B O3B C81B C82B -40.0(17) . . . . ?
O4 C85A C86A C87A -12(4) . . . . ?
O4 C85B C86B C87B -30(3) . . . . ?
C85A O4 C88A C87A -17(5) . . . . ?
C85A C86A C87A C88A 3(4) . . . . ?
C86A C87A C88A O4 8(5) . . . . ?
C88A O4 C85A C86A 16(4) . . . . ?
C85B O4 C88B C87B 14(2) . . . . ?
C85B C86B C87B C88B 40(3) . . . . ?
C86B C87B C88B O4 -35(2) . . . . ?
C88B O4 C85B C86B 8(3) . . . . ?
C74 C63 C58 K5 66.1(3) . . . . ?
C74 C63 C58 C63B 177.0(8) . . . . ?
C74 C63 C58 C57 0.0 . . . . ?
C74 C55 C92 C93 -87.8(10) . . . . ?
C74 C55 C92 C91 94.4(12) . . . . ?
C63 C74 C55 K5 -65.2(3) . . . . ?
C63 C74 C55 C56 0.0 . . . . ?
C63 C74 C55 C92 178.3(10) . . . . ?
C63 C58 C57 K5 71.5(3) . . . . ?
C63 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 K5 73.9(3) . . . . ?
C58 C57 C56 C62 -176.7(8) . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 K5 70.5(3) . . . . ?
C57 C56 C55 C74 0.0 . . . . ?
C57 C56 C55 C92 -178.2(10) . . . . ?
C56 C55 C92 C93 90.5(10) . . . . ?
C56 C55 C92 C91 -87.3(12) . . . . ?
C55 C74 C63 K5 63.1(2) . . . . ?
C55 C74 C63 C58 0.0 . . . . ?
C55 C92 C93 C88 -175.9(9) . . . . ?
C55 C92 C91 B3 -2.9(18) . . . . ?
C55 C92 C91 C90 175.7(10) . . . . ?
C80 C77 C75 K5 -110.8(10) . . . . ?
C80 C77 C75 C60 -179.0(12) . . . . ?
C80 C77 C75 C82 3.1(14) . . . . ?
C81 C60 C59 K5 -116.7(10) . . . . ?
C81 C60 C59 C79 177.1(11) . . . . ?
C81 C60 C75 K5 116.3(10) . . . . ?
C81 C60 C75 C77 -177.1(11) . . . . ?
C81 C60 C75 C82 0.8(15) . . . . ?
C83 C84 C85 C86 0(2) . . . . ?
C83 C82 C87 B3 178.3(15) . . . . ?
C83 C82 C87 C86 1(3) . . . . ?
C84 C83 C82 C75 -174.7(14) . . . . ?
C84 C83 C82 C87 -1(3) . . . . ?
C84 C85 C86 C64 -178.8(15) . . . . ?
C84 C85 C86 C87 0(3) . . . . ?
C85 C86 C87 B3 -177.6(15) . . . . ?
C85 C86 C87 C82 0(3) . . . . ?
C82 C83 C84 C85 1(2) . . . . ?
C86 C64 C69 C94 177.5(17) . . . . ?
C86 C64 C69 C70 -5.0(19) . . . . ?
C90 C50 C51 C52 3.7(12) . . . . ?
C90 C50 C51 C68 -179.9(13) . . . . ?
C89 C88 C93 C92 -0.4(16) . . . . ?
C89 C90 C91 B3 179.3(10) . . . . ?
C89 C90 C91 C92 0.6(18) . . . . ?
C89 C90 C50 C96 87.8(11) . . . . ?
C89 C90 C50 C51 -92.3(12) . . . . ?
C93 C88 C89 C90 -0.9(16) . . . . ?
C93 C92 C91 B3 179.4(10) . . . . ?
C93 C92 C91 C90 -1.9(18) . . . . ?
C91 C90 C89 C88 0.8(17) . . . . ?
C91 C90 C50 C96 -90.7(13) . . . . ?
C91 C90 C50 C51 89.2(13) . . . . ?
C91 C92 C93 C88 1.9(17) . . . . ?
C95 C67 C54 K6 -105.6(7) . . . . ?
C95 C67 C54 C96 -178.4(9) . . . . ?
C52 C51 C68 K6 -117.4(10) . . . . ?
C52 C51 C68 C67 176.1(12) . . . . ?
C49 C65 C64 K6 -104.7(12) . . . . ?
C49 C65 C64 C69 -177.6(15) . . . . ?
C49 C65 C64 C86 5.1(19) . . . . ?
C96 C50 C51 C52 -176.4(11) . . . . ?
C96 C50 C51 C68 0.0 . . . . ?
C50 C90 C89 C88 -177.7(10) . . . . ?
C50 C90 C91 B3 -2.3(17) . . . . ?
C50 C90 C91 C92 179.0(11) . . . . ?
C50 C96 C54 K6 -72.3(4) . . . . ?
C50 C96 C54 C67 0.0 . . . . ?
C50 C51 C68 K6 66.6(3) . . . . ?
C50 C51 C68 C67 0.0 . . . . ?
C51 C68 C67 K6 69.9(4) . . . . ?
C51 C68 C67 C95 178.4(10) . . . . ?
C51 C68 C67 C54 0.0 . . . . ?
C68 C67 C54 K6 72.8(4) . . . . ?
C68 C67 C54 C96 0.0 . . . . ?
C54 C96 C50 C90 179.9(12) . . . . ?
C54 C96 C50 C51 0.0 . . . . ?

_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 1.858
_oxdiff_exptl_absorpt_empirical_full_min 0.754
