# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_md7095
_database_code_depnum_ccdc_archive 'CCDC 2078641'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 K1 O6, C2 H11 B10'
_chemical_formula_sum            'C14 H35 B10 K O6'
_chemical_formula_weight         446.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.6250(9)
_cell_length_b                   14.6250(9)
_cell_length_c                   9.4818(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1756.4(3)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.422
_cell_measurement_theta_min      2.683
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.941
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8821.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_min         2.683
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                872
_reflns_number_total             1004
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1004
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+1.8771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(2)
 0.5(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Shared sites
{C1, B1}
4. Restrained distances
 O1-C11 \\sim O2-C12 \\sim O3-C21 \\sim O3-C22
 with sigma of 0.01
 C12-C11 \\sim C22-C22_$1 \\sim C21-C21_$2
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C22)
Uanis(C21) = Uanis(C12)
Uanis(O3) = Uanis(O2)
Uanis(C1) = Uanis(B1)
Uiso(H3) = Uiso(H2)
6. Others
 Sof(O3)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=1-FVAR(1)
 Sof(O1)=Sof(O2)=0.5*FVAR(2)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Fixed Sof: C1(0.33333) H1(0.33333) B1(0.16667)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C21(H21A,H21B), C22(H22A,H22B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.333333 0.666667 0.8006(5) 0.0491(5) Uani 1 6 d S T P . .
O1 O 0.4429(3) 0.8859(6) 0.7804(6) 0.0475(17) Uani 0.806(4) 2 d DS T P A 1
O2 O 0.5559(5) 0.7779(3) 0.8208(7) 0.0457(15) Uani 0.806(4) 2 d DS T P A 1
C11 C 0.5463(6) 0.9341(5) 0.8335(7) 0.056(2) Uani 0.806(4) 1 d D . . A 1
H11A H 0.544700 0.925597 0.937190 0.067 Uiso 0.806(4) 1 calc R . . A 1
H11B H 0.583775 1.010560 0.811645 0.067 Uiso 0.806(4) 1 calc R . . A 1
C12 C 0.6035(6) 0.8821(6) 0.7652(7) 0.0489(18) Uani 0.806(4) 1 d D . . A 1
H12A H 0.595656 0.880149 0.661415 0.059 Uiso 0.806(4) 1 calc R . . A 1
H12B H 0.679707 0.921696 0.788598 0.059 Uiso 0.806(4) 1 calc R . . A 1
O3 O 0.5223(10) 0.8585(9) 0.812(3) 0.0457(15) Uani 0.194(4) 1 d D . . A 2
C21 C 0.6146(18) 0.8590(12) 0.780(4) 0.0489(18) Uani 0.194(4) 1 d D . . A 2
H21A H 0.669260 0.906725 0.847329 0.059 Uiso 0.194(4) 1 calc R . . A 2
H21B H 0.637432 0.890811 0.684906 0.059 Uiso 0.194(4) 1 calc R . . A 2
C22 C 0.5286(10) 0.9543(16) 0.786(3) 0.056(2) Uani 0.194(4) 1 d D . . A 2
H22A H 0.562736 0.980071 0.692650 0.067 Uiso 0.194(4) 1 calc R . . A 2
H22B H 0.575424 1.005447 0.857472 0.067 Uiso 0.194(4) 1 calc R . . A 2
C1 C 0.3722(4) 0.6278(4) 0.4369(8) 0.047(2) Uani 0.6667 2 d S T P . .
H1 H 0.398(8) 0.602(8) 0.53(2) 0.08(6) Uiso 0.6667 2 d S T P . .
B1 B 0.3722(4) 0.6278(4) 0.4369(8) 0.047(2) Uani 0.3333 2 d S T P . .
B2 B 0.3979(3) 0.6021(3) 0.2709(9) 0.052(3) Uani 1 2 d S T P . .
H2 H 0.440(5) 0.560(5) 0.226(13) 0.084(16) Uiso 1 2 d S T P . .
B3 B 0.2685(5) 0.5370(10) 0.3400(10) 0.065(3) Uani 1 2 d S T P . .
H3 H 0.225(5) 0.451(11) 0.347(13) 0.084(16) Uiso 1 2 d S T P . .
B4 B 0.2926(5) 0.5852(10) 0.1637(9) 0.055(2) Uani 1 2 d S T P . .
H4 H 0.265(4) 0.530(8) 0.081(10) 0.05(3) Uiso 1 2 d S T P . .


_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 O1 2.783(8) 2_665 ?
K1 O1 2.783(8) . ?
K1 O1 2.783(8) 3_565 ?
K1 O2 2.825(7) 2_665 ?
K1 O2 2.825(7) . ?
K1 O2 2.825(7) 3_565 ?
K1 O3 2.787(9) 4_665 ?
K1 O3 2.787(9) . ?
K1 O3 2.787(9) 5 ?
K1 O3 2.787(9) 3_565 ?
K1 O3 2.787(9) 2_665 ?
K1 O3 2.787(9) 6_565 ?
K1 H1 3.1(2) . ?
O1 C11 1.403(7) 5 ?
O1 C11 1.403(7) . ?
O2 C12 1.422(6) . ?
O2 C12 1.422(6) 6_565 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.529(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O3 C21 1.381(12) . ?
O3 C22 1.379(11) . ?
C21 C21 1.511(16) 6_565 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C22 1.506(16) 5 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C1 C1 1.704(16) 3_565 ?
C1 C1 1.704(16) 2_665 ?
C1 H1 1.1(2) . ?
C1 B2 1.703(13) . ?
C1 B3 1.701(12) . ?
C1 B3 1.701(12) 2_665 ?
B2 H2 1.15(14) . ?
B2 B3 1.765(5) 2_665 ?
B2 B3 1.765(5) . ?
B2 B4 1.756(8) 2_665 ?
B2 B4 1.756(8) . ?
B3 H3 1.10(14) . ?
B3 B4 1.780(13) . ?
B4 B4 1.79(2) 2_665 ?
B4 B4 1.79(2) 3_565 ?
B4 H4 1.05(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O1 119.53(4) 2_665 . ?
O1 K1 O1 119.53(4) 2_665 3_565 ?
O1 K1 O1 119.53(4) . 3_565 ?
O1 K1 O2 179.9(3) 2_665 . ?
O1 K1 O2 179.9(3) . 3_565 ?
O1 K1 O2 60.462(12) 3_565 3_565 ?
O1 K1 O2 60.462(12) 3_565 . ?
O1 K1 O2 60.462(12) 2_665 2_665 ?
O1 K1 O2 179.9(3) 3_565 2_665 ?
O1 K1 O2 60.462(12) 2_665 3_565 ?
O1 K1 O2 60.462(12) . 2_665 ?
O1 K1 O2 60.462(12) . . ?
O1 K1 O3 90.9(4) 2_665 3_565 ?
O1 K1 O3 29.9(4) 3_565 6_565 ?
O1 K1 O3 149.2(4) . 4_665 ?
O1 K1 O3 149.2(4) 3_565 5 ?
O1 K1 O3 90.9(4) . 2_665 ?
O1 K1 O3 149.2(4) 2_665 6_565 ?
O1 K1 O3 29.9(4) 3_565 3_565 ?
O1 K1 O3 90.9(4) . 6_565 ?
O1 K1 O3 90.9(4) 2_665 5 ?
O1 K1 O3 90.9(4) 3_565 4_665 ?
O1 K1 O3 29.9(4) . 5 ?
O1 K1 O3 149.2(4) . 3_565 ?
O1 K1 O3 29.9(4) 2_665 2_665 ?
O1 K1 O3 29.9(4) 2_665 4_665 ?
O1 K1 O3 149.2(4) 3_565 2_665 ?
O1 K1 H1 54(4) 3_565 . ?
O1 K1 H1 102.1(18) . . ?
O1 K1 H1 102.1(18) 2_665 . ?
O2 K1 O2 119.55(4) . 3_565 ?
O2 K1 O2 119.55(4) 2_665 . ?
O2 K1 O2 119.55(4) 2_665 3_565 ?
O2 K1 H1 77.8(18) 3_565 . ?
O2 K1 H1 126(4) 2_665 . ?
O2 K1 H1 77.8(18) . . ?
O3 K1 O2 150.1(4) 3_565 2_665 ?
O3 K1 O2 89.1(4) 4_665 2_665 ?
O3 K1 O2 150.1(4) 6_565 2_665 ?
O3 K1 O2 89.1(4) . 2_665 ?
O3 K1 O2 30.8(4) 2_665 2_665 ?
O3 K1 O2 30.8(4) 5 2_665 ?
O3 K1 O3 119.85(8) . 3_565 ?
O3 K1 O3 119.85(8) 2_665 3_565 ?
O3 K1 O3 61.5(7) 5 2_665 ?
O3 K1 O3 58.4(7) 6_565 3_565 ?
O3 K1 O3 175.3(10) 5 3_565 ?
O3 K1 O3 61.5(8) 4_665 3_565 ?
O3 K1 O3 119.85(8) 2_665 . ?
O3 K1 O3 58.4(7) 5 . ?
O3 K1 H1 64(3) 6_565 . ?
O3 K1 H1 92.3(5) 4_665 . ?
O3 K1 H1 92.3(5) . . ?
O3 K1 H1 120(3) 2_665 . ?
O3 K1 H1 120(3) 5 . ?
O3 K1 H1 64(3) 3_565 . ?
C11 O1 K1 114.2(4) 5 . ?
C11 O1 K1 114.2(4) . . ?
C11 O1 C11 111.3(9) . 5 ?
C12 O2 K1 113.5(4) . . ?
C12 O2 K1 113.5(4) 6_565 . ?
C12 O2 C12 111.4(8) . 6_565 ?
O1 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
O1 C11 C12 108.5(6) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O2 C12 C11 106.2(5) . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C21 O3 K1 118.1(13) . . ?
C22 O3 K1 123.0(12) . . ?
C22 O3 C21 112.7(10) . . ?
O3 C21 H21A 107.6 . . ?
O3 C21 H21B 107.6 . . ?
C21 C21 H21A 107.6 6_565 . ?
C21 C21 H21B 107.6 6_565 . ?
H21A C21 H21B 107.0 . . ?
O3 C22 H22A 108.3 . . ?
O3 C22 H22B 108.3 . . ?
C22 C22 H22A 108.3 5 . ?
C22 C22 H22B 108.3 5 . ?
H22A C22 H22B 107.4 . . ?
C1 C1 C1 59.999(3) 3_565 2_665 ?
C1 C1 H1 122(9) 2_665 . ?
C1 C1 H1 122(9) 3_565 . ?
B2 C1 C1 109.3(3) . 2_665 ?
B2 C1 C1 109.3(3) . 3_565 ?
B2 C1 H1 120(10) . . ?
B3 C1 C1 109.6(4) 2_665 3_565 ?
B3 C1 C1 109.6(4) . 2_665 ?
B3 C1 C1 59.9(4) . 3_565 ?
B3 C1 C1 59.9(4) 2_665 2_665 ?
B3 C1 H1 119(3) . . ?
B3 C1 H1 119(3) 2_665 . ?
B3 C1 B2 62.4(4) . . ?
B3 C1 B2 62.4(4) 2_665 . ?
B3 C1 B3 113.5(7) . 2_665 ?
C1 B2 H2 134(6) . . ?
C1 B2 B3 58.7(4) . . ?
C1 B2 B3 58.7(4) . 2_665 ?
C1 B2 B4 106.9(5) . 2_665 ?
C1 B2 B4 106.9(5) . . ?
B3 B2 H2 124.4(13) 2_665 . ?
B3 B2 H2 124.4(13) . . ?
B3 B2 B3 107.4(10) 2_665 . ?
B4 B2 H2 112(5) 2_665 . ?
B4 B2 H2 112(5) . . ?
B4 B2 B3 109.3(7) 2_665 . ?
B4 B2 B3 109.3(7) . 2_665 ?
B4 B2 B3 60.7(4) 2_665 2_665 ?
B4 B2 B3 60.7(4) . . ?
B4 B2 B4 61.1(8) 2_665 . ?
C1 B3 C1 60.1(8) . 3_565 ?
C1 B3 B2 58.8(5) 3_565 3_565 ?
C1 B3 B2 58.8(5) . . ?
C1 B3 B2 106.6(8) 3_565 . ?
C1 B3 B2 106.6(8) . 3_565 ?
C1 B3 H3 130(5) 3_565 . ?
C1 B3 H3 130(5) . . ?
C1 B3 B4 106.0(6) . . ?
C1 B3 B4 106.0(6) 3_565 . ?
B2 B3 B2 106.7(8) 3_565 . ?
B2 B3 H3 119(3) 3_565 . ?
B2 B3 H3 119(3) . . ?
B2 B3 B4 59.4(3) . . ?
B2 B3 B4 59.4(3) 3_565 . ?
B4 B3 H3 113(6) . . ?
B2 B4 B2 107.5(8) 3_565 . ?
B2 B4 B3 59.9(4) 3_565 . ?
B2 B4 B3 59.9(4) . . ?
B2 B4 B4 107.3(4) 3_565 2_665 ?
B2 B4 B4 59.4(4) . 2_665 ?
B2 B4 B4 59.4(4) 3_565 3_565 ?
B2 B4 B4 107.3(4) . 3_565 ?
B2 B4 H4 120.9(19) . . ?
B2 B4 H4 120.9(19) 3_565 . ?
B3 B4 B4 107.3(5) . 2_665 ?
B3 B4 B4 107.3(5) . 3_565 ?
B3 B4 H4 118(5) . . ?
B4 B4 B4 60.0 2_665 3_565 ?
B4 B4 H4 125(4) 2_665 . ?
B4 B4 H4 125(4) 3_565 . ?

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 O1 C11 C12 52.1(6) . . . . ?
K1 O2 C12 C11 50.8(6) . . . . ?
K1 O3 C21 C21 -17(2) . . . 6_565 ?
K1 O3 C22 C22 15(2) . . . 5 ?
O1 C11 C12 O2 -69.2(4) . . . . ?
C11 O1 C11 C12 -176.8(4) 5 . . . ?
C12 O2 C12 C11 -179.6(5) 6_565 . . . ?
C21 O3 C22 C22 166.4(19) . . . 5 ?
C22 O3 C21 C21 -170.0(15) . . . 6_565 ?
C1 C1 B2 B3 102.6(4) 3_565 . . 2_665 ?
C1 C1 B2 B3 38.6(4) 2_665 . . 2_665 ?
C1 C1 B2 B3 -38.6(4) 3_565 . . . ?
C1 C1 B2 B3 -102.6(4) 2_665 . . . ?
C1 C1 B2 B4 64.1(5) 3_565 . . 2_665 ?
C1 C1 B2 B4 -64.1(5) 2_665 . . . ?
C1 C1 B2 B4 -0.1(4) 3_565 . . . ?
C1 C1 B2 B4 0.1(4) 2_665 . . 2_665 ?
C1 C1 B3 C1 -35.0(3) 2_665 . . 3_565 ?
C1 C1 B3 B2 137.2(5) 3_565 . . . ?
C1 C1 B3 B2 102.2(4) 2_665 . . . ?
C1 C1 B3 B2 2.4(4) 2_665 . . 3_565 ?
C1 C1 B3 B2 37.4(2) 3_565 . . 3_565 ?
C1 C1 B3 B4 99.5(4) 3_565 . . . ?
C1 C1 B3 B4 64.5(4) 2_665 . . . ?
C1 B2 B3 C1 38.0(5) . . . 3_565 ?
C1 B2 B3 B2 99.7(7) . . . 3_565 ?
C1 B2 B3 B4 137.0(4) . . . . ?
C1 B2 B4 B2 0.2(7) . . . 3_565 ?
C1 B2 B4 B3 -37.5(5) . . . . ?
C1 B2 B4 B4 62.8(2) . . . 3_565 ?
C1 B2 B4 B4 100.4(3) . . . 2_665 ?
C1 B3 B4 B2 -100.2(8) . . . 3_565 ?
C1 B3 B4 B2 -37.4(3) 3_565 . . 3_565 ?
C1 B3 B4 B2 100.2(8) 3_565 . . . ?
C1 B3 B4 B2 37.4(3) . . . . ?
C1 B3 B4 B4 -63.0(4) . . . 3_565 ?
C1 B3 B4 B4 63.0(4) 3_565 . . 2_665 ?
C1 B3 B4 B4 0.2(4) . . . 2_665 ?
C1 B3 B4 B4 -0.2(4) 3_565 . . 3_565 ?
B2 C1 B3 C1 -137.2(5) . . . 3_565 ?
B2 C1 B3 B2 -99.8(6) . . . 3_565 ?
B2 C1 B3 B4 -37.6(3) . . . . ?
B2 B3 B4 B2 137.6(9) 3_565 . . . ?
B2 B3 B4 B2 -137.6(9) . . . 3_565 ?
B2 B3 B4 B4 100.4(5) 3_565 . . 2_665 ?
B2 B3 B4 B4 -37.2(5) . . . 2_665 ?
B2 B3 B4 B4 37.2(5) 3_565 . . 3_565 ?
B2 B3 B4 B4 -100.4(5) . . . 3_565 ?
B3 C1 B2 B3 141.2(9) . . . 2_665 ?
B3 C1 B2 B3 -141.2(9) 2_665 . . . ?
B3 C1 B2 B4 38.5(4) . . . . ?
B3 C1 B2 B4 102.7(7) . . . 2_665 ?
B3 C1 B2 B4 -38.5(4) 2_665 . . 2_665 ?
B3 C1 B2 B4 -102.7(7) 2_665 . . . ?
B3 C1 B3 C1 -99.8(6) 2_665 . . 3_565 ?
B3 C1 B3 B2 -62.4(7) 2_665 . . 3_565 ?
B3 C1 B3 B2 37.3(8) 2_665 . . . ?
B3 C1 B3 B4 -0.3(8) 2_665 . . . ?
B3 B2 B3 C1 -34.2(5) 2_665 . . . ?
B3 B2 B3 C1 3.8(7) 2_665 . . 3_565 ?
B3 B2 B3 B2 65.5(6) 2_665 . . 3_565 ?
B3 B2 B3 B4 102.8(6) 2_665 . . . ?
B3 B2 B4 B2 -61.9(8) 2_665 . . 3_565 ?
B3 B2 B4 B2 37.7(7) . . . 3_565 ?
B3 B2 B4 B3 -99.6(10) 2_665 . . . ?
B3 B2 B4 B4 0.7(6) 2_665 . . 3_565 ?
B3 B2 B4 B4 137.9(6) . . . 2_665 ?
B3 B2 B4 B4 100.3(5) . . . 3_565 ?
B3 B2 B4 B4 38.3(4) 2_665 . . 2_665 ?
B4 B2 B3 C1 -99.0(6) . . . 3_565 ?
B4 B2 B3 C1 -137.0(4) . . . . ?
B4 B2 B3 C1 -98.5(6) 2_665 . . . ?
B4 B2 B3 C1 -60.6(4) 2_665 . . 3_565 ?
B4 B2 B3 B2 -37.3(7) . . . 3_565 ?
B4 B2 B3 B2 1.1(9) 2_665 . . 3_565 ?
B4 B2 B3 B4 38.5(7) 2_665 . . . ?
B4 B2 B4 B2 -100.2(6) 2_665 . . 3_565 ?
B4 B2 B4 B3 -137.9(6) 2_665 . . . ?
B4 B2 B4 B4 -37.6(3) 2_665 . . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(2)
2 0.5(2)

####################################################################### 
# 
# 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_cj103
_database_code_depnum_ccdc_archive 'CCDC 2078642'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 B10 I K O7'
_chemical_formula_sum            'C18 H42 B10 I K O7'
_chemical_formula_weight         644.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0729(6)
_cell_length_b                   12.0904(7)
_cell_length_c                   14.4358(9)
_cell_angle_alpha                78.659(2)
_cell_angle_beta                 85.435(2)
_cell_angle_gamma                79.339(2)
_cell_volume                     1524.28(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.662
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1361 before and 0.0494 after correction. 
The Ratio of minimum to maximum transmission is 0.8350. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.685
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13131
_reflns_number_total             13950
_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       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         13950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.080
_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)+(0.0308P)²+0.6159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.11404(2) 0.87247(2) 0.08885(2) 0.01831(2) Uani 1 1 d . . . . .
K1 K 0.36894(2) 0.25756(2) 0.26385(2) 0.01598(4) Uani 1 1 d . . . . .
O11 O 0.54440(12) 0.05236(9) 0.24025(9) 0.0359(2) Uani 1 1 d . . . . .
O21 O 0.32643(12) 0.13000(9) 0.45058(6) 0.02801(17) Uani 1 1 d . . . . .
O22 O 0.54656(11) 0.26976(9) 0.40560(8) 0.03112(19) Uani 1 1 d . . . . .
O23 O 0.64589(10) 0.33258(8) 0.21192(8) 0.02932(18) Uani 1 1 d . . . . .
O24 O 0.42917(11) 0.34313(8) 0.07280(6) 0.02732(17) Uani 1 1 d . . . . .
O25 O 0.19107(11) 0.21690(8) 0.12765(6) 0.02507(15) Uani 1 1 d . . . . .
O26 O 0.10224(10) 0.16392(7) 0.31802(6) 0.02315(14) Uani 1 1 d . . . . .
C11 C 0.68320(13) 0.02250(10) 0.18945(10) 0.0264(2) Uani 1 1 d . . . . .
H11A H 0.763894 -0.012657 0.233860 0.032 Uiso 1 1 calc R . . . .
H11B H 0.712671 0.091372 0.148314 0.032 Uiso 1 1 calc R . . . .
C12 C 0.65700(16) -0.06210(14) 0.13052(12) 0.0356(3) Uani 1 1 d . . . . .
H12A H 0.750307 -0.116254 0.120297 0.043 Uiso 1 1 calc R . . . .
H12B H 0.617091 -0.022547 0.068516 0.043 Uiso 1 1 calc R . . . .
C13 C 0.54141(15) -0.12256(11) 0.19220(11) 0.0306(2) Uani 1 1 d . . . . .
H13A H 0.481981 -0.156843 0.154337 0.037 Uiso 1 1 calc R . . . .
H13B H 0.589342 -0.182962 0.242848 0.037 Uiso 1 1 calc R . . . .
C14 C 0.44585(14) -0.02568(11) 0.23219(11) 0.0282(2) Uani 1 1 d . . . . .
H14A H 0.364011 0.013107 0.189581 0.034 Uiso 1 1 calc R . . . .
H14B H 0.400855 -0.054698 0.294973 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4016(2) 0.16395(17) 0.52065(10) 0.0448(4) Uani 1 1 d . . . . .
H21A H 0.406464 0.104867 0.579034 0.054 Uiso 1 1 calc R . . . .
H21B H 0.345406 0.236806 0.536213 0.054 Uiso 1 1 calc R . . . .
C22 C 0.5567(2) 0.17903(17) 0.48422(13) 0.0455(4) Uani 1 1 d . . . . .
H22A H 0.612286 0.196632 0.534280 0.055 Uiso 1 1 calc R . . . .
H22B H 0.611408 0.107575 0.465299 0.055 Uiso 1 1 calc R . . . .
C23 C 0.68693(16) 0.30668(17) 0.37490(13) 0.0418(4) Uani 1 1 d . . . . .
H23A H 0.764249 0.239831 0.365774 0.050 Uiso 1 1 calc R . . . .
H23B H 0.720407 0.342470 0.423775 0.050 Uiso 1 1 calc R . . . .
C24 C 0.66923(16) 0.39040(14) 0.28484(14) 0.0382(3) Uani 1 1 d . . . . .
H24A H 0.582497 0.451961 0.291170 0.046 Uiso 1 1 calc R . . . .
H24B H 0.760401 0.425652 0.269073 0.046 Uiso 1 1 calc R . . . .
C25 C 0.63608(15) 0.40743(12) 0.12177(12) 0.0357(3) Uani 1 1 d . . . . .
H25A H 0.735848 0.427452 0.100464 0.043 Uiso 1 1 calc R . . . .
H25B H 0.565318 0.479045 0.127033 0.043 Uiso 1 1 calc R . . . .
C26 C 0.58291(16) 0.34991(12) 0.05147(10) 0.0336(3) Uani 1 1 d . . . . .
H26A H 0.595681 0.394170 -0.013186 0.040 Uiso 1 1 calc R . . . .
H26B H 0.642518 0.272067 0.054281 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3683(2) 0.28536(12) 0.01162(9) 0.0336(3) Uani 1 1 d . . . . .
H27A H 0.421530 0.205174 0.018157 0.040 Uiso 1 1 calc R . . . .
H27B H 0.381374 0.323797 -0.054948 0.040 Uiso 1 1 calc R . . . .
C28 C 0.20535(19) 0.28740(12) 0.03745(9) 0.0320(3) Uani 1 1 d . . . . .
H28A H 0.154513 0.366830 0.039354 0.038 Uiso 1 1 calc R . . . .
H28B H 0.157785 0.258636 -0.010320 0.038 Uiso 1 1 calc R . . . .
C29 C 0.03831(14) 0.21164(13) 0.15705(9) 0.0290(2) Uani 1 1 d . . . . .
H29A H -0.012527 0.188281 0.107684 0.035 Uiso 1 1 calc R . . . .
H29B H -0.014756 0.287999 0.166836 0.035 Uiso 1 1 calc R . . . .
C30 C 0.03405(14) 0.12680(12) 0.24707(10) 0.0284(2) Uani 1 1 d . . . . .
H30A H -0.071278 0.119806 0.267078 0.034 Uiso 1 1 calc R . . . .
H30B H 0.088475 0.050733 0.237461 0.034 Uiso 1 1 calc R . . . .
C31 C 0.10210(15) 0.08527(11) 0.40502(9) 0.0280(2) Uani 1 1 d . . . . .
H31A H 0.158104 0.009266 0.396423 0.034 Uiso 1 1 calc R . . . .
H31B H -0.002320 0.076892 0.426451 0.034 Uiso 1 1 calc R . . . .
C32 C 0.17388(17) 0.12784(12) 0.47753(9) 0.0308(2) Uani 1 1 d . . . . .
H32A H 0.121637 0.205833 0.483317 0.037 Uiso 1 1 calc R . . . .
H32B H 0.165752 0.076982 0.539786 0.037 Uiso 1 1 calc R . . . .
C1 C 0.24811(12) 0.49947(8) 0.28075(8) 0.01916(16) Uani 1 1 d . . . . .
C2 C 0.12952(12) 0.51117(9) 0.37541(7) 0.01893(16) Uani 1 1 d . . . . .
H2A H 0.136(2) 0.4470(15) 0.4231(13) 0.022(4) Uiso 1 1 d . . . . .
B1 B 0.27555(13) 0.58146(10) 0.36073(8) 0.01918(18) Uani 1 1 d . . . . .
H1 H 0.373(2) 0.5514(17) 0.4071(14) 0.031(5) Uiso 1 1 d . . . . .
B2 B 0.28850(12) 0.63409(9) 0.23852(8) 0.01707(17) Uani 1 1 d . . . . .
H2 H 0.393(2) 0.6442(16) 0.2014(13) 0.027(4) Uiso 1 1 d . . . . .
B3 B 0.15464(13) 0.58268(9) 0.18504(8) 0.01732(17) Uani 1 1 d . . . . .
H3 H 0.176(2) 0.5577(17) 0.1188(14) 0.033(5) Uiso 1 1 d . . . . .
B4 B 0.06021(14) 0.49857(10) 0.27452(9) 0.01974(18) Uani 1 1 d . . . . .
H4 H 0.020(2) 0.4214(16) 0.2690(13) 0.028(4) Uiso 1 1 d . . . . .
B5 B 0.09357(13) 0.64295(10) 0.40412(8) 0.01872(18) Uani 1 1 d . . . . .
H5 H 0.076(2) 0.6504(16) 0.4741(13) 0.025(4) Uiso 1 1 d . . . . .
B6 B 0.19307(13) 0.72635(9) 0.31517(8) 0.01696(17) Uani 1 1 d . . . . .
H6 H 0.241(2) 0.7991(16) 0.3283(13) 0.027(4) Uiso 1 1 d . . . . .
B7 B 0.11673(12) 0.72556(9) 0.20566(7) 0.01450(15) Uani 1 1 d . . . . .
B8 B -0.02847(12) 0.64099(10) 0.22652(8) 0.01753(17) Uani 1 1 d . . . . .
H8 H -0.123(2) 0.6562(17) 0.1823(14) 0.030(5) Uiso 1 1 d . . . . .
B9 B -0.04239(13) 0.59087(11) 0.34999(8) 0.01927(18) Uani 1 1 d . . . . .
H9 H -0.140(2) 0.5633(18) 0.3899(15) 0.038(5) Uiso 1 1 d . . . . .
B10 B -0.00486(12) 0.73131(10) 0.30725(7) 0.01708(17) Uani 1 1 d . . . . .
H10 H -0.085(2) 0.8067(17) 0.3135(14) 0.030(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 B7 2.1935(10) . ?
K1 O11 2.7549(10) . ?
K1 O21 2.8659(9) . ?
K1 O22 2.7456(9) . ?
K1 O23 2.8240(10) . ?
K1 O24 2.7968(9) . ?
K1 O25 2.8090(9) . ?
K1 O26 2.8482(9) . ?
K1 C1 2.9779(10) . ?
O11 C11 1.4293(16) . ?
O11 C14 1.4406(16) . ?
O21 C21 1.4261(18) . ?
O21 C32 1.4112(18) . ?
O22 C22 1.410(2) . ?
O22 C23 1.435(2) . ?
O23 C24 1.4218(19) . ?
O23 C25 1.4304(18) . ?
O24 C26 1.4182(17) . ?
O24 C27 1.4269(17) . ?
O25 C28 1.4199(15) . ?
O25 C29 1.4260(16) . ?
O26 C30 1.4205(15) . ?
O26 C31 1.4184(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5136(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5058(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.493(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.482(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.492(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.492(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.491(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.493(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C1 C2 1.6824(14) . ?
C1 B1 1.7219(16) . ?
C1 B2 1.7175(15) . ?
C1 B3 1.7217(16) . ?
C1 B4 1.7164(16) . ?
C2 H2A 0.926(18) . ?
C2 B1 1.6803(16) . ?
C2 B4 1.6758(16) . ?
C2 B5 1.6918(16) . ?
C2 B9 1.7005(16) . ?
B1 H1 1.12(2) . ?
B1 B2 1.7562(17) . ?
B1 B5 1.7987(16) . ?
B1 B6 1.7892(16) . ?
B2 H2 1.068(19) . ?
B2 B3 1.7534(16) . ?
B2 B6 1.7872(15) . ?
B2 B7 1.7750(15) . ?
B3 H3 1.05(2) . ?
B3 B4 1.7511(16) . ?
B3 B7 1.7769(15) . ?
B3 B8 1.7860(16) . ?
B4 H4 1.080(19) . ?
B4 B8 1.7888(17) . ?
B4 B9 1.7976(17) . ?
B5 H5 1.029(18) . ?
B5 B6 1.7674(17) . ?
B5 B9 1.7784(17) . ?
B5 B10 1.7755(15) . ?
B6 H6 1.103(19) . ?
B6 B7 1.7781(15) . ?
B6 B10 1.7977(16) . ?
B7 B8 1.7848(15) . ?
B7 B10 1.7682(15) . ?
B8 H8 1.077(19) . ?
B8 B9 1.7686(16) . ?
B8 B10 1.7952(16) . ?
B9 H9 1.08(2) . ?
B9 B10 1.7743(17) . ?
B10 H10 1.07(2) . ?

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
O11 K1 O21 81.57(3) . . ?
O11 K1 O23 80.67(3) . . ?
O11 K1 O24 88.45(3) . . ?
O11 K1 O25 84.79(3) . . ?
O11 K1 O26 94.93(3) . . ?
O11 K1 C1 166.41(3) . . ?
O21 K1 C1 104.19(3) . . ?
O22 K1 O11 89.90(3) . . ?
O22 K1 O21 59.97(3) . . ?
O22 K1 O23 61.96(3) . . ?
O22 K1 O24 123.30(3) . . ?
O22 K1 O25 173.15(3) . . ?
O22 K1 O26 117.38(3) . . ?
O22 K1 C1 82.67(3) . . ?
O23 K1 O21 118.81(3) . . ?
O23 K1 O26 175.50(3) . . ?
O23 K1 C1 85.79(3) . . ?
O24 K1 O21 169.60(3) . . ?
O24 K1 O23 61.88(3) . . ?
O24 K1 O25 61.00(3) . . ?
O24 K1 O26 119.23(3) . . ?
O24 K1 C1 86.18(3) . . ?
O25 K1 O21 114.78(3) . . ?
O25 K1 O23 121.14(3) . . ?
O25 K1 O26 58.99(3) . . ?
O25 K1 C1 103.38(3) . . ?
O26 K1 O21 59.21(3) . . ?
O26 K1 C1 98.59(3) . . ?
C11 O11 K1 133.71(8) . . ?
C11 O11 C14 109.14(9) . . ?
C14 O11 K1 107.89(7) . . ?
C21 O21 K1 113.54(9) . . ?
C32 O21 K1 112.98(7) . . ?
C32 O21 C21 111.40(12) . . ?
C22 O22 K1 116.64(9) . . ?
C22 O22 C23 113.88(12) . . ?
C23 O22 K1 115.49(9) . . ?
C24 O23 K1 104.72(8) . . ?
C24 O23 C25 111.74(12) . . ?
C25 O23 K1 109.64(7) . . ?
C26 O24 K1 112.93(8) . . ?
C26 O24 C27 113.31(11) . . ?
C27 O24 K1 112.34(7) . . ?
C28 O25 K1 113.79(7) . . ?
C28 O25 C29 112.39(10) . . ?
C29 O25 K1 115.50(7) . . ?
C30 O26 K1 117.25(7) . . ?
C31 O26 K1 116.77(7) . . ?
C31 O26 C30 111.27(10) . . ?
O11 C11 H11A 110.5 . . ?
O11 C11 H11B 110.5 . . ?
O11 C11 C12 106.32(10) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C11 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
C11 C12 C13 101.73(11) . . ?
H12A C12 H12B 109.3 . . ?
C13 C12 H12A 111.4 . . ?
C13 C12 H12B 111.4 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 C12 101.85(10) . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
O11 C14 C13 106.23(10) . . ?
O11 C14 H14A 110.5 . . ?
O11 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
O21 C21 H21A 109.8 . . ?
O21 C21 H21B 109.8 . . ?
O21 C21 C22 109.52(13) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O22 C22 C21 108.63(13) . . ?
O22 C22 H22A 110.0 . . ?
O22 C22 H22B 110.0 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
O22 C23 H23A 109.7 . . ?
O22 C23 H23B 109.7 . . ?
O22 C23 C24 109.79(11) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
O23 C24 C23 108.85(13) . . ?
O23 C24 H24A 109.9 . . ?
O23 C24 H24B 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O23 C25 H25A 109.7 . . ?
O23 C25 H25B 109.7 . . ?
O23 C25 C26 109.71(12) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
O24 C26 C25 108.72(11) . . ?
O24 C26 H26A 109.9 . . ?
O24 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O24 C27 H27A 109.9 . . ?
O24 C27 H27B 109.9 . . ?
O24 C27 C28 108.91(10) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
O25 C28 C27 108.58(11) . . ?
O25 C28 H28A 110.0 . . ?
O25 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O25 C29 H29A 109.9 . . ?
O25 C29 H29B 109.9 . . ?
O25 C29 C30 108.86(10) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
O26 C30 C29 109.15(10) . . ?
O26 C30 H30A 109.9 . . ?
O26 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O26 C31 H31A 109.8 . . ?
O26 C31 H31B 109.8 . . ?
O26 C31 C32 109.48(10) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
O21 C32 C31 109.51(10) . . ?
O21 C32 H32A 109.8 . . ?
O21 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C2 C1 K1 113.14(6) . . ?
C2 C1 B1 59.14(6) . . ?
C2 C1 B2 106.05(7) . . ?
C2 C1 B3 105.98(7) . . ?
C2 C1 B4 59.07(6) . . ?
B1 C1 K1 132.40(6) . . ?
B2 C1 K1 139.10(6) . . ?
B2 C1 B1 61.41(7) . . ?
B2 C1 B3 61.31(6) . . ?
B3 C1 K1 115.78(6) . . ?
B3 C1 B1 111.04(7) . . ?
B4 C1 K1 99.20(6) . . ?
B4 C1 B1 110.41(8) . . ?
B4 C1 B2 110.85(8) . . ?
B4 C1 B3 61.24(7) . . ?
C1 C2 H2A 115.8(11) . . ?
C1 C2 B5 114.62(8) . . ?
C1 C2 B9 114.60(8) . . ?
B1 C2 C1 61.60(7) . . ?
B1 C2 H2A 116.2(11) . . ?
B1 C2 B5 64.47(7) . . ?
B1 C2 B9 116.90(8) . . ?
B4 C2 C1 61.48(7) . . ?
B4 C2 H2A 115.7(11) . . ?
B4 C2 B1 114.56(8) . . ?
B4 C2 B5 116.59(8) . . ?
B4 C2 B9 64.33(7) . . ?
B5 C2 H2A 119.4(11) . . ?
B5 C2 B9 63.23(7) . . ?
B9 C2 H2A 118.9(11) . . ?
C1 B1 H1 118.7(10) . . ?
C1 B1 B2 59.17(6) . . ?
C1 B1 B5 107.51(8) . . ?
C1 B1 B6 107.42(8) . . ?
C2 B1 C1 59.26(6) . . ?
C2 B1 H1 120.7(10) . . ?
C2 B1 B2 104.43(8) . . ?
C2 B1 B5 58.07(7) . . ?
C2 B1 B6 103.64(8) . . ?
B2 B1 H1 124.9(10) . . ?
B2 B1 B5 107.43(8) . . ?
B2 B1 B6 60.53(6) . . ?
B5 B1 H1 122.3(10) . . ?
B6 B1 H1 127.3(10) . . ?
B6 B1 B5 59.02(6) . . ?
C1 B2 B1 59.42(7) . . ?
C1 B2 H2 120.1(10) . . ?
C1 B2 B3 59.47(6) . . ?
C1 B2 B6 107.71(8) . . ?
C1 B2 B7 107.19(8) . . ?
B1 B2 H2 122.3(10) . . ?
B1 B2 B6 60.65(6) . . ?
B1 B2 B7 108.12(8) . . ?
B3 B2 B1 107.96(8) . . ?
B3 B2 H2 119.2(10) . . ?
B3 B2 B6 108.72(8) . . ?
B3 B2 B7 60.47(6) . . ?
B6 B2 H2 124.2(10) . . ?
B7 B2 H2 122.9(10) . . ?
B7 B2 B6 59.89(6) . . ?
C1 B3 B2 59.23(6) . . ?
C1 B3 H3 118.9(11) . . ?
C1 B3 B4 59.23(7) . . ?
C1 B3 B7 106.92(7) . . ?
C1 B3 B8 107.80(8) . . ?
B2 B3 H3 122.2(11) . . ?
B2 B3 B7 60.36(6) . . ?
B2 B3 B8 108.89(8) . . ?
B4 B3 B2 107.57(8) . . ?
B4 B3 H3 118.6(11) . . ?
B4 B3 B7 108.03(8) . . ?
B4 B3 B8 60.75(7) . . ?
B7 B3 H3 126.2(11) . . ?
B7 B3 B8 60.12(6) . . ?
B8 B3 H3 122.9(11) . . ?
C1 B4 B3 59.53(7) . . ?
C1 B4 H4 121.1(10) . . ?
C1 B4 B8 107.91(8) . . ?
C1 B4 B9 108.20(8) . . ?
C2 B4 C1 59.45(6) . . ?
C2 B4 B3 104.96(8) . . ?
C2 B4 H4 120.5(10) . . ?
C2 B4 B8 104.10(8) . . ?
C2 B4 B9 58.50(6) . . ?
B3 B4 H4 126.3(10) . . ?
B3 B4 B8 60.59(6) . . ?
B3 B4 B9 107.83(8) . . ?
B8 B4 H4 125.2(10) . . ?
B8 B4 B9 59.09(6) . . ?
B9 B4 H4 119.3(10) . . ?
C2 B5 B1 57.46(6) . . ?
C2 B5 H5 119.4(10) . . ?
C2 B5 B6 104.10(8) . . ?
C2 B5 B9 58.62(7) . . ?
C2 B5 B10 104.30(8) . . ?
B1 B5 H5 120.1(10) . . ?
B6 B5 B1 60.22(6) . . ?
B6 B5 H5 127.0(10) . . ?
B6 B5 B9 108.68(8) . . ?
B6 B5 B10 60.98(6) . . ?
B9 B5 B1 107.30(8) . . ?
B9 B5 H5 118.9(10) . . ?
B10 B5 B1 108.44(8) . . ?
B10 B5 H5 126.6(10) . . ?
B10 B5 B9 59.90(7) . . ?
B1 B6 H6 121.4(10) . . ?
B1 B6 B10 107.87(8) . . ?
B2 B6 B1 58.82(6) . . ?
B2 B6 H6 121.2(10) . . ?
B2 B6 B10 107.24(7) . . ?
B5 B6 B1 60.76(6) . . ?
B5 B6 B2 107.44(8) . . ?
B5 B6 H6 122.5(10) . . ?
B5 B6 B7 106.83(8) . . ?
B5 B6 B10 59.73(6) . . ?
B7 B6 B1 106.53(7) . . ?
B7 B6 B2 59.71(6) . . ?
B7 B6 H6 122.7(10) . . ?
B7 B6 B10 59.27(6) . . ?
B10 B6 H6 123.1(10) . . ?
B2 B7 I1 120.28(6) . . ?
B2 B7 B3 59.16(6) . . ?
B2 B7 B6 60.40(6) . . ?
B2 B7 B8 107.98(7) . . ?
B3 B7 I1 121.40(6) . . ?
B3 B7 B6 108.08(7) . . ?
B3 B7 B8 60.19(6) . . ?
B6 B7 I1 120.60(6) . . ?
B6 B7 B8 109.25(7) . . ?
B8 B7 I1 122.43(6) . . ?
B10 B7 I1 121.92(6) . . ?
B10 B7 B2 109.10(7) . . ?
B10 B7 B3 108.85(8) . . ?
B10 B7 B6 60.92(6) . . ?
B10 B7 B8 60.70(6) . . ?
B3 B8 B4 58.66(6) . . ?
B3 B8 H8 120.7(10) . . ?
B3 B8 B10 107.24(8) . . ?
B4 B8 H8 121.1(10) . . ?
B4 B8 B10 107.50(8) . . ?
B7 B8 B3 59.68(6) . . ?
B7 B8 B4 106.04(8) . . ?
B7 B8 H8 123.2(10) . . ?
B7 B8 B10 59.19(6) . . ?
B9 B8 B3 107.57(8) . . ?
B9 B8 B4 60.70(7) . . ?
B9 B8 B7 106.76(8) . . ?
B9 B8 H8 122.5(10) . . ?
B9 B8 B10 59.71(6) . . ?
B10 B8 H8 123.9(10) . . ?
C2 B9 B4 57.17(7) . . ?
C2 B9 B5 58.14(6) . . ?
C2 B9 B8 103.94(8) . . ?
C2 B9 H9 118.2(11) . . ?
C2 B9 B10 103.99(8) . . ?
B4 B9 H9 117.1(11) . . ?
B5 B9 B4 106.49(8) . . ?
B5 B9 H9 121.4(11) . . ?
B8 B9 B4 60.20(7) . . ?
B8 B9 B5 108.48(8) . . ?
B8 B9 H9 126.2(11) . . ?
B8 B9 B10 60.89(6) . . ?
B10 B9 B4 108.03(8) . . ?
B10 B9 B5 59.97(6) . . ?
B10 B9 H9 129.7(11) . . ?
B5 B10 B6 59.28(6) . . ?
B5 B10 B8 107.43(8) . . ?
B5 B10 H10 123.5(10) . . ?
B6 B10 H10 122.0(10) . . ?
B7 B10 B5 106.91(7) . . ?
B7 B10 B6 59.81(6) . . ?
B7 B10 B8 60.11(6) . . ?
B7 B10 B9 107.24(8) . . ?
B7 B10 H10 121.0(10) . . ?
B8 B10 B6 107.91(7) . . ?
B8 B10 H10 121.1(10) . . ?
B9 B10 B5 60.13(7) . . ?
B9 B10 B6 107.52(8) . . ?
B9 B10 B8 59.40(6) . . ?
B9 B10 H10 122.7(10) . . ?

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
I1 B7 B8 B3 110.33(8) . . . . ?
I1 B7 B8 B4 147.67(7) . . . . ?
I1 B7 B8 B9 -148.76(7) . . . . ?
I1 B7 B8 B10 -111.21(8) . . . . ?
I1 B7 B10 B5 -147.25(7) . . . . ?
I1 B7 B10 B6 -109.86(8) . . . . ?
I1 B7 B10 B8 112.01(8) . . . . ?
I1 B7 B10 B9 149.54(7) . . . . ?
K1 O11 C11 C12 -129.22(11) . . . . ?
K1 O11 C14 C13 164.19(9) . . . . ?
K1 O21 C21 C22 -44.14(16) . . . . ?
K1 O21 C32 C31 54.14(12) . . . . ?
K1 O22 C22 C21 -52.41(16) . . . . ?
K1 O22 C23 C24 33.28(15) . . . . ?
K1 O23 C24 C23 64.58(11) . . . . ?
K1 O23 C25 C26 -53.60(12) . . . . ?
K1 O24 C26 C25 -48.59(12) . . . . ?
K1 O24 C27 C28 52.91(12) . . . . ?
K1 O25 C28 C27 47.77(12) . . . . ?
K1 O25 C29 C30 -53.05(11) . . . . ?
K1 O26 C30 C29 -41.39(12) . . . . ?
K1 O26 C31 C32 41.99(12) . . . . ?
K1 C1 C2 B1 126.79(7) . . . . ?
K1 C1 C2 B4 -86.94(7) . . . . ?
K1 C1 C2 B5 164.91(6) . . . . ?
K1 C1 C2 B9 -124.66(7) . . . . ?
K1 C1 B1 C2 -94.26(9) . . . . ?
K1 C1 B1 B2 131.92(9) . . . . ?
K1 C1 B1 B5 -127.87(8) . . . . ?
K1 C1 B1 B6 169.95(6) . . . . ?
K1 C1 B2 B1 -122.94(11) . . . . ?
K1 C1 B2 B3 97.20(10) . . . . ?
K1 C1 B2 B6 -161.10(8) . . . . ?
K1 C1 B2 B7 135.80(8) . . . . ?
K1 C1 B3 B2 -133.83(7) . . . . ?
K1 C1 B3 B4 86.41(7) . . . . ?
K1 C1 B3 B7 -172.32(6) . . . . ?
K1 C1 B3 B8 124.37(7) . . . . ?
K1 C1 B4 C2 111.53(6) . . . . ?
K1 C1 B4 B3 -114.43(6) . . . . ?
K1 C1 B4 B8 -152.35(6) . . . . ?
K1 C1 B4 B9 145.16(6) . . . . ?
O11 C11 C12 C13 -31.37(15) . . . . ?
O21 C21 C22 O22 64.05(18) . . . . ?
O22 C23 C24 O23 -69.00(15) . . . . ?
O23 C25 C26 O24 71.15(13) . . . . ?
O24 C27 C28 O25 -68.45(13) . . . . ?
O25 C29 C30 O26 61.80(13) . . . . ?
O26 C31 C32 O21 -64.56(13) . . . . ?
C11 O11 C14 C13 12.47(16) . . . . ?
C11 C12 C13 C14 37.61(15) . . . . ?
C12 C13 C14 O11 -31.57(15) . . . . ?
C14 O11 C11 C12 12.18(16) . . . . ?
C21 O21 C32 C31 -176.65(12) . . . . ?
C22 O22 C23 C24 172.24(14) . . . . ?
C23 O22 C22 C21 169.11(13) . . . . ?
C24 O23 C25 C26 -169.24(11) . . . . ?
C25 O23 C24 C23 -176.81(11) . . . . ?
C26 O24 C27 C28 -177.62(10) . . . . ?
C27 O24 C26 C25 -177.76(11) . . . . ?
C28 O25 C29 C30 174.13(10) . . . . ?
C29 O25 C28 C27 -178.58(10) . . . . ?
C30 O26 C31 C32 -179.70(10) . . . . ?
C31 O26 C30 C29 -179.48(10) . . . . ?
C32 O21 C21 C22 -173.05(13) . . . . ?
C1 C2 B1 B2 39.77(7) . . . . ?
C1 C2 B1 B5 141.54(8) . . . . ?
C1 C2 B1 B6 102.36(8) . . . . ?
C1 C2 B4 B3 -39.89(7) . . . . ?
C1 C2 B4 B8 -102.71(8) . . . . ?
C1 C2 B4 B9 -141.89(8) . . . . ?
C1 C2 B5 B1 -37.00(8) . . . . ?
C1 C2 B5 B6 2.85(11) . . . . ?
C1 C2 B5 B9 106.37(9) . . . . ?
C1 C2 B5 B10 65.98(10) . . . . ?
C1 C2 B9 B4 36.61(8) . . . . ?
C1 C2 B9 B5 -106.39(9) . . . . ?
C1 C2 B9 B8 -3.08(11) . . . . ?
C1 C2 B9 B10 -66.03(10) . . . . ?
C1 B1 B2 B3 35.71(7) . . . . ?
C1 B1 B2 B6 137.52(8) . . . . ?
C1 B1 B2 B7 99.67(8) . . . . ?
C1 B1 B5 C2 34.09(7) . . . . ?
C1 B1 B5 B6 -100.17(8) . . . . ?
C1 B1 B5 B9 1.85(10) . . . . ?
C1 B1 B5 B10 -61.42(10) . . . . ?
C1 B1 B6 B2 -37.43(7) . . . . ?
C1 B1 B6 B5 100.34(9) . . . . ?
C1 B1 B6 B7 -0.03(10) . . . . ?
C1 B1 B6 B10 62.30(10) . . . . ?
C1 B2 B3 B4 35.61(7) . . . . ?
C1 B2 B3 B7 136.77(8) . . . . ?
C1 B2 B3 B8 99.93(8) . . . . ?
C1 B2 B6 B1 37.61(8) . . . . ?
C1 B2 B6 B5 -0.32(10) . . . . ?
C1 B2 B6 B7 -100.00(8) . . . . ?
C1 B2 B6 B10 -63.22(10) . . . . ?
C1 B2 B7 I1 -148.88(7) . . . . ?
C1 B2 B7 B3 -38.14(7) . . . . ?
C1 B2 B7 B6 100.87(8) . . . . ?
C1 B2 B7 B8 -1.50(10) . . . . ?
C1 B2 B7 B10 62.90(10) . . . . ?
C1 B3 B4 C2 39.86(7) . . . . ?
C1 B3 B4 B8 137.84(8) . . . . ?
C1 B3 B4 B9 101.03(9) . . . . ?
C1 B3 B7 I1 146.84(7) . . . . ?
C1 B3 B7 B2 37.97(7) . . . . ?
C1 B3 B7 B6 1.10(10) . . . . ?
C1 B3 B7 B8 -101.17(8) . . . . ?
C1 B3 B7 B10 -63.50(9) . . . . ?
C1 B3 B8 B4 -37.28(7) . . . . ?
C1 B3 B8 B7 99.68(8) . . . . ?
C1 B3 B8 B9 0.17(10) . . . . ?
C1 B3 B8 B10 63.06(9) . . . . ?
C1 B4 B8 B3 37.44(7) . . . . ?
C1 B4 B8 B7 -0.37(10) . . . . ?
C1 B4 B8 B9 -100.89(9) . . . . ?
C1 B4 B8 B10 -62.46(10) . . . . ?
C1 B4 B9 C2 -34.02(7) . . . . ?
C1 B4 B9 B5 -1.80(11) . . . . ?
C1 B4 B9 B8 100.40(9) . . . . ?
C1 B4 B9 B10 61.29(10) . . . . ?
C2 C1 B1 B2 -133.83(8) . . . . ?
C2 C1 B1 B5 -33.61(7) . . . . ?
C2 C1 B1 B6 -95.79(8) . . . . ?
C2 C1 B2 B1 40.12(7) . . . . ?
C2 C1 B2 B3 -99.74(8) . . . . ?
C2 C1 B2 B6 1.96(10) . . . . ?
C2 C1 B2 B7 -61.14(10) . . . . ?
C2 C1 B3 B2 99.85(8) . . . . ?
C2 C1 B3 B4 -39.90(7) . . . . ?
C2 C1 B3 B7 61.36(9) . . . . ?
C2 C1 B3 B8 -1.95(10) . . . . ?
C2 C1 B4 B3 134.04(8) . . . . ?
C2 C1 B4 B8 96.12(8) . . . . ?
C2 C1 B4 B9 33.63(7) . . . . ?
C2 B1 B2 C1 -39.81(7) . . . . ?
C2 B1 B2 B3 -4.10(10) . . . . ?
C2 B1 B2 B6 97.71(8) . . . . ?
C2 B1 B2 B7 59.86(10) . . . . ?
C2 B1 B5 B6 -134.27(8) . . . . ?
C2 B1 B5 B9 -32.25(7) . . . . ?
C2 B1 B5 B10 -95.51(9) . . . . ?
C2 B1 B6 B2 -99.06(8) . . . . ?
C2 B1 B6 B5 38.71(7) . . . . ?
C2 B1 B6 B7 -61.66(9) . . . . ?
C2 B1 B6 B10 0.67(10) . . . . ?
C2 B4 B8 B3 99.44(8) . . . . ?
C2 B4 B8 B7 61.63(9) . . . . ?
C2 B4 B8 B9 -38.90(7) . . . . ?
C2 B4 B8 B10 -0.46(10) . . . . ?
C2 B4 B9 B5 32.22(7) . . . . ?
C2 B4 B9 B8 134.42(8) . . . . ?
C2 B4 B9 B10 95.31(9) . . . . ?
C2 B5 B6 B1 -38.49(7) . . . . ?
C2 B5 B6 B2 -1.42(10) . . . . ?
C2 B5 B6 B7 61.37(9) . . . . ?
C2 B5 B6 B10 98.74(8) . . . . ?
C2 B5 B9 B4 -31.83(7) . . . . ?
C2 B5 B9 B8 -95.25(9) . . . . ?
C2 B5 B9 B10 -133.46(8) . . . . ?
C2 B5 B10 B6 -98.40(8) . . . . ?
C2 B5 B10 B7 -60.77(10) . . . . ?
C2 B5 B10 B8 2.46(10) . . . . ?
C2 B5 B10 B9 39.75(7) . . . . ?
C2 B9 B10 B5 -39.44(7) . . . . ?
C2 B9 B10 B6 -2.47(10) . . . . ?
C2 B9 B10 B7 60.52(9) . . . . ?
C2 B9 B10 B8 98.37(8) . . . . ?
B1 C1 C2 B4 146.26(8) . . . . ?
B1 C1 C2 B5 38.12(8) . . . . ?
B1 C1 C2 B9 108.55(9) . . . . ?
B1 C1 B2 B3 -139.86(8) . . . . ?
B1 C1 B2 B6 -38.16(7) . . . . ?
B1 C1 B2 B7 -101.26(8) . . . . ?
B1 C1 B3 B2 37.33(8) . . . . ?
B1 C1 B3 B4 -102.42(9) . . . . ?
B1 C1 B3 B7 -1.15(11) . . . . ?
B1 C1 B3 B8 -64.46(10) . . . . ?
B1 C1 B4 C2 -30.57(8) . . . . ?
B1 C1 B4 B3 103.46(8) . . . . ?
B1 C1 B4 B8 65.55(10) . . . . ?
B1 C1 B4 B9 3.06(11) . . . . ?
B1 C2 B4 C1 32.49(8) . . . . ?
B1 C2 B4 B3 -7.41(11) . . . . ?
B1 C2 B4 B8 -70.22(10) . . . . ?
B1 C2 B4 B9 -109.41(9) . . . . ?
B1 C2 B5 B6 39.85(7) . . . . ?
B1 C2 B5 B9 143.37(8) . . . . ?
B1 C2 B5 B10 102.97(8) . . . . ?
B1 C2 B9 B4 105.86(10) . . . . ?
B1 C2 B9 B5 -37.14(8) . . . . ?
B1 C2 B9 B8 66.17(11) . . . . ?
B1 C2 B9 B10 3.22(11) . . . . ?
B1 B2 B3 C1 -35.69(7) . . . . ?
B1 B2 B3 B4 -0.08(10) . . . . ?
B1 B2 B3 B7 101.07(8) . . . . ?
B1 B2 B3 B8 64.24(10) . . . . ?
B1 B2 B6 B5 -37.93(8) . . . . ?
B1 B2 B6 B7 -137.61(8) . . . . ?
B1 B2 B6 B10 -100.82(8) . . . . ?
B1 B2 B7 I1 148.45(7) . . . . ?
B1 B2 B7 B3 -100.81(9) . . . . ?
B1 B2 B7 B6 38.20(8) . . . . ?
B1 B2 B7 B8 -64.17(9) . . . . ?
B1 B2 B7 B10 0.22(10) . . . . ?
B1 B5 B6 B2 37.07(7) . . . . ?
B1 B5 B6 B7 99.86(8) . . . . ?
B1 B5 B6 B10 137.23(8) . . . . ?
B1 B5 B9 C2 31.79(7) . . . . ?
B1 B5 B9 B4 -0.04(10) . . . . ?
B1 B5 B9 B8 -63.45(10) . . . . ?
B1 B5 B9 B10 -101.67(8) . . . . ?
B1 B5 B10 B6 -38.41(8) . . . . ?
B1 B5 B10 B7 -0.78(11) . . . . ?
B1 B5 B10 B8 62.44(10) . . . . ?
B1 B5 B10 B9 99.74(9) . . . . ?
B1 B6 B7 I1 -146.73(7) . . . . ?
B1 B6 B7 B2 -36.99(7) . . . . ?
B1 B6 B7 B3 -0.66(10) . . . . ?
B1 B6 B7 B8 63.24(10) . . . . ?
B1 B6 B7 B10 101.31(8) . . . . ?
B1 B6 B10 B5 38.51(7) . . . . ?
B1 B6 B10 B7 -98.98(8) . . . . ?
B1 B6 B10 B8 -61.52(9) . . . . ?
B1 B6 B10 B9 1.16(10) . . . . ?
B2 C1 C2 B1 -41.23(8) . . . . ?
B2 C1 C2 B4 105.03(9) . . . . ?
B2 C1 C2 B5 -3.11(11) . . . . ?
B2 C1 C2 B9 67.31(10) . . . . ?
B2 C1 B1 C2 133.83(8) . . . . ?
B2 C1 B1 B5 100.22(8) . . . . ?
B2 C1 B1 B6 38.04(7) . . . . ?
B2 C1 B3 B4 -139.75(8) . . . . ?
B2 C1 B3 B7 -38.49(7) . . . . ?
B2 C1 B3 B8 -101.80(8) . . . . ?
B2 C1 B4 C2 -96.70(8) . . . . ?
B2 C1 B4 B3 37.33(8) . . . . ?
B2 C1 B4 B8 -0.58(11) . . . . ?
B2 C1 B4 B9 -63.07(10) . . . . ?
B2 B1 B5 C2 96.44(9) . . . . ?
B2 B1 B5 B6 -37.83(7) . . . . ?
B2 B1 B5 B9 64.19(10) . . . . ?
B2 B1 B5 B10 0.92(11) . . . . ?
B2 B1 B6 B5 137.77(8) . . . . ?
B2 B1 B6 B7 37.40(7) . . . . ?
B2 B1 B6 B10 99.72(8) . . . . ?
B2 B3 B4 C1 -35.61(7) . . . . ?
B2 B3 B4 C2 4.25(10) . . . . ?
B2 B3 B4 B8 102.23(8) . . . . ?
B2 B3 B4 B9 65.42(10) . . . . ?
B2 B3 B7 I1 108.88(8) . . . . ?
B2 B3 B7 B6 -36.86(7) . . . . ?
B2 B3 B7 B8 -139.14(8) . . . . ?
B2 B3 B7 B10 -101.47(8) . . . . ?
B2 B3 B8 B4 -100.02(9) . . . . ?
B2 B3 B8 B7 36.94(7) . . . . ?
B2 B3 B8 B9 -62.57(10) . . . . ?
B2 B3 B8 B10 0.33(10) . . . . ?
B2 B6 B7 I1 -109.74(8) . . . . ?
B2 B6 B7 B3 36.33(7) . . . . ?
B2 B6 B7 B8 100.24(8) . . . . ?
B2 B6 B7 B10 138.30(8) . . . . ?
B2 B6 B10 B5 100.50(8) . . . . ?
B2 B6 B10 B7 -36.98(7) . . . . ?
B2 B6 B10 B8 0.48(10) . . . . ?
B2 B6 B10 B9 63.15(9) . . . . ?
B2 B7 B8 B3 -36.20(7) . . . . ?
B2 B7 B8 B4 1.14(10) . . . . ?
B2 B7 B8 B9 64.71(9) . . . . ?
B2 B7 B8 B10 102.26(8) . . . . ?
B2 B7 B10 B5 0.35(10) . . . . ?
B2 B7 B10 B6 37.74(7) . . . . ?
B2 B7 B10 B8 -100.39(8) . . . . ?
B2 B7 B10 B9 -62.86(10) . . . . ?
B3 C1 C2 B1 -105.30(8) . . . . ?
B3 C1 C2 B4 40.96(8) . . . . ?
B3 C1 C2 B5 -67.18(10) . . . . ?
B3 C1 C2 B9 3.25(11) . . . . ?
B3 C1 B1 C2 96.54(8) . . . . ?
B3 C1 B1 B2 -37.29(8) . . . . ?
B3 C1 B1 B5 62.93(10) . . . . ?
B3 C1 B1 B6 0.74(11) . . . . ?
B3 C1 B2 B1 139.86(8) . . . . ?
B3 C1 B2 B6 101.70(8) . . . . ?
B3 C1 B2 B7 38.60(7) . . . . ?
B3 C1 B4 C2 -134.04(8) . . . . ?
B3 C1 B4 B8 -37.91(7) . . . . ?
B3 C1 B4 B9 -100.40(9) . . . . ?
B3 B2 B6 B1 100.55(9) . . . . ?
B3 B2 B6 B5 62.61(10) . . . . ?
B3 B2 B6 B7 -37.06(7) . . . . ?
B3 B2 B6 B10 -0.28(10) . . . . ?
B3 B2 B7 I1 -110.74(8) . . . . ?
B3 B2 B7 B6 139.01(8) . . . . ?
B3 B2 B7 B8 36.64(7) . . . . ?
B3 B2 B7 B10 101.04(8) . . . . ?
B3 B4 B8 B7 -37.81(7) . . . . ?
B3 B4 B8 B9 -138.34(8) . . . . ?
B3 B4 B8 B10 -99.90(8) . . . . ?
B3 B4 B9 C2 -96.95(9) . . . . ?
B3 B4 B9 B5 -64.74(10) . . . . ?
B3 B4 B9 B8 37.47(8) . . . . ?
B3 B4 B9 B10 -1.64(11) . . . . ?
B3 B7 B8 B4 37.34(7) . . . . ?
B3 B7 B8 B9 100.90(8) . . . . ?
B3 B7 B8 B10 138.46(8) . . . . ?
B3 B7 B10 B5 63.29(10) . . . . ?
B3 B7 B10 B6 100.68(8) . . . . ?
B3 B7 B10 B8 -37.45(7) . . . . ?
B3 B7 B10 B9 0.07(10) . . . . ?
B3 B8 B9 C2 1.64(10) . . . . ?
B3 B8 B9 B4 -36.55(8) . . . . ?
B3 B8 B9 B5 62.27(10) . . . . ?
B3 B8 B9 B10 100.08(8) . . . . ?
B3 B8 B10 B5 -63.03(10) . . . . ?
B3 B8 B10 B6 -0.49(10) . . . . ?
B3 B8 B10 B7 36.83(7) . . . . ?
B3 B8 B10 B9 -100.65(8) . . . . ?
B4 C1 C2 B1 -146.26(8) . . . . ?
B4 C1 C2 B5 -108.14(9) . . . . ?
B4 C1 C2 B9 -37.72(8) . . . . ?
B4 C1 B1 C2 30.55(8) . . . . ?
B4 C1 B1 B2 -103.28(9) . . . . ?
B4 C1 B1 B5 -3.06(11) . . . . ?
B4 C1 B1 B6 -65.24(10) . . . . ?
B4 C1 B2 B1 102.56(9) . . . . ?
B4 C1 B2 B3 -37.30(8) . . . . ?
B4 C1 B2 B6 64.40(10) . . . . ?
B4 C1 B2 B7 1.30(11) . . . . ?
B4 C1 B3 B2 139.75(8) . . . . ?
B4 C1 B3 B7 101.27(8) . . . . ?
B4 C1 B3 B8 37.96(8) . . . . ?
B4 C2 B1 C1 -32.44(8) . . . . ?
B4 C2 B1 B2 7.32(11) . . . . ?
B4 C2 B1 B5 109.10(9) . . . . ?
B4 C2 B1 B6 69.92(10) . . . . ?
B4 C2 B5 B1 -106.02(9) . . . . ?
B4 C2 B5 B6 -66.17(10) . . . . ?
B4 C2 B5 B9 37.35(8) . . . . ?
B4 C2 B5 B10 -3.05(11) . . . . ?
B4 C2 B9 B5 -143.00(8) . . . . ?
B4 C2 B9 B8 -39.69(8) . . . . ?
B4 C2 B9 B10 -102.64(8) . . . . ?
B4 B3 B7 I1 -150.75(7) . . . . ?
B4 B3 B7 B2 100.37(9) . . . . ?
B4 B3 B7 B6 63.50(10) . . . . ?
B4 B3 B7 B8 -38.77(8) . . . . ?
B4 B3 B7 B10 -1.10(11) . . . . ?
B4 B3 B8 B7 136.96(8) . . . . ?
B4 B3 B8 B9 37.45(8) . . . . ?
B4 B3 B8 B10 100.35(8) . . . . ?
B4 B8 B9 C2 38.19(7) . . . . ?
B4 B8 B9 B5 98.83(9) . . . . ?
B4 B8 B9 B10 136.64(8) . . . . ?
B4 B8 B10 B5 -1.27(10) . . . . ?
B4 B8 B10 B6 61.27(10) . . . . ?
B4 B8 B10 B7 98.59(8) . . . . ?
B4 B8 B10 B9 -38.89(7) . . . . ?
B4 B9 B10 B5 -99.01(9) . . . . ?
B4 B9 B10 B6 -62.03(10) . . . . ?
B4 B9 B10 B7 0.96(10) . . . . ?
B4 B9 B10 B8 38.80(8) . . . . ?
B5 C2 B1 C1 -141.54(8) . . . . ?
B5 C2 B1 B2 -101.77(8) . . . . ?
B5 C2 B1 B6 -39.18(7) . . . . ?
B5 C2 B4 C1 104.96(9) . . . . ?
B5 C2 B4 B3 65.06(11) . . . . ?
B5 C2 B4 B8 2.25(11) . . . . ?
B5 C2 B4 B9 -36.94(8) . . . . ?
B5 C2 B9 B4 143.00(8) . . . . ?
B5 C2 B9 B8 103.31(9) . . . . ?
B5 C2 B9 B10 40.36(7) . . . . ?
B5 B1 B2 C1 -100.37(9) . . . . ?
B5 B1 B2 B3 -64.66(10) . . . . ?
B5 B1 B2 B6 37.16(8) . . . . ?
B5 B1 B2 B7 -0.70(11) . . . . ?
B5 B1 B6 B2 -137.77(8) . . . . ?
B5 B1 B6 B7 -100.37(8) . . . . ?
B5 B1 B6 B10 -38.04(7) . . . . ?
B5 B6 B7 I1 149.54(7) . . . . ?
B5 B6 B7 B2 -100.72(8) . . . . ?
B5 B6 B7 B3 -64.39(9) . . . . ?
B5 B6 B7 B8 -0.49(10) . . . . ?
B5 B6 B7 B10 37.58(7) . . . . ?
B5 B6 B10 B7 -137.48(8) . . . . ?
B5 B6 B10 B8 -100.03(8) . . . . ?
B5 B6 B10 B9 -37.35(7) . . . . ?
B5 B9 B10 B6 36.98(7) . . . . ?
B5 B9 B10 B7 99.97(8) . . . . ?
B5 B9 B10 B8 137.81(8) . . . . ?
B6 B1 B2 C1 -137.52(8) . . . . ?
B6 B1 B2 B3 -101.81(8) . . . . ?
B6 B1 B2 B7 -37.86(7) . . . . ?
B6 B1 B5 C2 134.27(8) . . . . ?
B6 B1 B5 B9 102.02(8) . . . . ?
B6 B1 B5 B10 38.76(8) . . . . ?
B6 B2 B3 C1 -99.96(8) . . . . ?
B6 B2 B3 B4 -64.35(10) . . . . ?
B6 B2 B3 B7 36.81(7) . . . . ?
B6 B2 B3 B8 -0.03(11) . . . . ?
B6 B2 B7 I1 110.25(8) . . . . ?
B6 B2 B7 B3 -139.01(8) . . . . ?
B6 B2 B7 B8 -102.37(8) . . . . ?
B6 B2 B7 B10 -37.97(7) . . . . ?
B6 B5 B9 C2 95.45(8) . . . . ?
B6 B5 B9 B4 63.62(10) . . . . ?
B6 B5 B9 B8 0.20(11) . . . . ?
B6 B5 B9 B10 -38.02(7) . . . . ?
B6 B5 B10 B7 37.63(7) . . . . ?
B6 B5 B10 B8 100.86(8) . . . . ?
B6 B5 B10 B9 138.15(8) . . . . ?
B6 B7 B8 B3 -100.30(8) . . . . ?
B6 B7 B8 B4 -62.96(9) . . . . ?
B6 B7 B8 B9 0.61(10) . . . . ?
B6 B7 B8 B10 38.16(7) . . . . ?
B6 B7 B10 B5 -37.39(7) . . . . ?
B6 B7 B10 B8 -138.13(8) . . . . ?
B6 B7 B10 B9 -100.61(8) . . . . ?
B7 B2 B3 C1 -136.77(8) . . . . ?
B7 B2 B3 B4 -101.15(8) . . . . ?
B7 B2 B3 B8 -36.84(7) . . . . ?
B7 B2 B6 B1 137.61(8) . . . . ?
B7 B2 B6 B5 99.67(8) . . . . ?
B7 B2 B6 B10 36.78(7) . . . . ?
B7 B3 B4 C1 -99.35(8) . . . . ?
B7 B3 B4 C2 -59.50(10) . . . . ?
B7 B3 B4 B8 38.49(7) . . . . ?
B7 B3 B4 B9 1.68(11) . . . . ?
B7 B3 B8 B4 -136.96(8) . . . . ?
B7 B3 B8 B9 -99.51(8) . . . . ?
B7 B3 B8 B10 -36.61(7) . . . . ?
B7 B6 B10 B5 137.48(8) . . . . ?
B7 B6 B10 B8 37.45(7) . . . . ?
B7 B6 B10 B9 100.13(8) . . . . ?
B7 B8 B9 C2 -61.13(10) . . . . ?
B7 B8 B9 B4 -99.32(8) . . . . ?
B7 B8 B9 B5 -0.49(10) . . . . ?
B7 B8 B9 B10 37.32(7) . . . . ?
B7 B8 B10 B5 -99.86(8) . . . . ?
B7 B8 B10 B6 -37.32(7) . . . . ?
B7 B8 B10 B9 -137.48(8) . . . . ?
B8 B3 B4 C1 -137.84(8) . . . . ?
B8 B3 B4 C2 -97.98(8) . . . . ?
B8 B3 B4 B9 -36.81(8) . . . . ?
B8 B3 B7 I1 -111.98(8) . . . . ?
B8 B3 B7 B2 139.14(8) . . . . ?
B8 B3 B7 B6 102.28(8) . . . . ?
B8 B3 B7 B10 37.67(7) . . . . ?
B8 B4 B9 C2 -134.42(8) . . . . ?
B8 B4 B9 B5 -102.20(9) . . . . ?
B8 B4 B9 B10 -39.11(7) . . . . ?
B8 B7 B10 B5 100.74(9) . . . . ?
B8 B7 B10 B6 138.13(8) . . . . ?
B8 B7 B10 B9 37.52(7) . . . . ?
B8 B9 B10 B5 -137.81(8) . . . . ?
B8 B9 B10 B6 -100.83(8) . . . . ?
B8 B9 B10 B7 -37.84(7) . . . . ?
B9 C2 B1 C1 -104.86(9) . . . . ?
B9 C2 B1 B2 -65.09(10) . . . . ?
B9 C2 B1 B5 36.68(8) . . . . ?
B9 C2 B1 B6 -2.49(11) . . . . ?
B9 C2 B4 C1 141.89(8) . . . . ?
B9 C2 B4 B3 102.00(9) . . . . ?
B9 C2 B4 B8 39.19(7) . . . . ?
B9 C2 B5 B1 -143.37(8) . . . . ?
B9 C2 B5 B6 -103.51(8) . . . . ?
B9 C2 B5 B10 -40.39(7) . . . . ?
B9 B4 B8 B3 138.34(8) . . . . ?
B9 B4 B8 B7 100.53(8) . . . . ?
B9 B4 B8 B10 38.44(7) . . . . ?
B9 B5 B6 B1 -99.69(9) . . . . ?
B9 B5 B6 B2 -62.62(10) . . . . ?
B9 B5 B6 B7 0.17(10) . . . . ?
B9 B5 B6 B10 37.54(7) . . . . ?
B9 B5 B10 B6 -138.15(8) . . . . ?
B9 B5 B10 B7 -100.52(8) . . . . ?
B9 B5 B10 B8 -37.29(7) . . . . ?
B9 B8 B10 B5 37.62(8) . . . . ?
B9 B8 B10 B6 100.16(8) . . . . ?
B9 B8 B10 B7 137.48(8) . . . . ?
B10 B5 B6 B1 -137.23(8) . . . . ?
B10 B5 B6 B2 -100.16(8) . . . . ?
B10 B5 B6 B7 -37.37(7) . . . . ?
B10 B5 B9 C2 133.46(8) . . . . ?
B10 B5 B9 B4 101.64(8) . . . . ?
B10 B5 B9 B8 38.22(8) . . . . ?
B10 B6 B7 I1 111.97(8) . . . . ?
B10 B6 B7 B2 -138.30(8) . . . . ?
B10 B6 B7 B3 -101.96(8) . . . . ?
B10 B6 B7 B8 -38.06(7) . . . . ?
B10 B7 B8 B3 -138.46(8) . . . . ?
B10 B7 B8 B4 -101.12(8) . . . . ?
B10 B7 B8 B9 -37.55(7) . . . . ?
B10 B8 B9 C2 -98.44(8) . . . . ?
B10 B8 B9 B4 -136.64(8) . . . . ?
B10 B8 B9 B5 -37.81(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cj89
_database_code_depnum_ccdc_archive 'CCDC 2078644'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H52 B20 K2 O4'
_chemical_formula_sum            'C20 H52 B20 K2 O4'
_chemical_formula_weight         651.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.4831(7)
_cell_length_b                   11.9030(6)
_cell_length_c                   21.6219(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.566(2)
_cell_angle_gamma                90
_cell_volume                     3533.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8581.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63589
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         1.500
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6844
_reflns_number_total             8155
_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       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.047
_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)+(0.0410P)²+1.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Shared sites
{O4A, O4B}
3. Uiso/Uaniso restraints and constraints
Uanis(O4A) = Uanis(O4B)
Uanis(C44A) = Uanis(C44B)
4. Rigid body (RIGU) restrains
 O4A, C44A, C43A, C42A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4B, C44B, C43B, C42B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1, C11, C12, C13, C14} sigma for 1-2: 0.008, 1-3: 0.04
as
{O4A, C41A, C42A, C43A, C44A}
{O1, C11, C12, C13, C14} sigma for 1-2: 0.008, 1-3: 0.04
as
{O4B, C41B, C42B, C43B, C44B}
6. Others
 Sof(O4B)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=
 Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(O4A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C41A(H41A,H41B), C42A(H42A,
 H42B), C43A(H43A,H43B), C44A(H44A,H44B), C41B(H41C,H41D), C42B(H42C,H42D),
 C43B(H43C,H43D), C44B(H44C,H44D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.61414(2) 0.43483(2) 0.27915(2) 0.01605(8) Uani 1 1 d . . . . .
K2 K 0.67364(2) 0.47108(3) 0.46544(2) 0.01998(8) Uani 1 1 d . . . . .
C1 C 0.70517(10) 0.64085(11) 0.37175(6) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.64485(9) 0.76332(11) 0.37419(6) 0.0123(3) Uani 1 1 d . . . . .
C3 C 0.54946(9) 0.75474(11) 0.39040(6) 0.0122(3) Uani 1 1 d . . . . .
C4 C 0.54355(10) 0.65632(11) 0.44566(6) 0.0138(3) Uani 1 1 d . . . . .
O1 O 0.45381(8) 0.49773(10) 0.17907(5) 0.0273(3) Uani 1 1 d D . . . .
C11 C 0.38208(12) 0.58188(15) 0.17749(8) 0.0302(4) Uani 1 1 d D . . . .
H11A H 0.412862 0.648458 0.203313 0.036 Uiso 1 1 calc R . . . .
H11B H 0.332116 0.551886 0.195415 0.036 Uiso 1 1 calc R . . . .
C12 C 0.33749(13) 0.61207(15) 0.10706(8) 0.0310(4) Uani 1 1 d D . . . .
H12A H 0.376835 0.669426 0.093641 0.037 Uiso 1 1 calc R . . . .
H12B H 0.270267 0.640566 0.098029 0.037 Uiso 1 1 calc R . . . .
C13 C 0.33825(12) 0.50125(14) 0.07267(8) 0.0267(3) Uani 1 1 d D . . . .
H13A H 0.275967 0.460654 0.065123 0.032 Uiso 1 1 calc R . . . .
H13B H 0.349243 0.513266 0.030250 0.032 Uiso 1 1 calc R . . . .
C14 C 0.42109(15) 0.43748(17) 0.11867(8) 0.0413(5) Uani 1 1 d D . . . .
H14A H 0.399341 0.361224 0.126011 0.050 Uiso 1 1 calc R . . . .
H14B H 0.474917 0.430018 0.099959 0.050 Uiso 1 1 calc R . . . .
O2 O 0.48823(8) 0.30298(10) 0.31281(7) 0.0346(3) Uani 1 1 d . . . . .
C21 C 0.38797(12) 0.33826(15) 0.28912(10) 0.0323(4) Uani 1 1 d . . . . .
H21A H 0.359999 0.324421 0.241649 0.039 Uiso 1 1 calc R . . . .
H21B H 0.382166 0.419276 0.297562 0.039 Uiso 1 1 calc R . . . .
C22 C 0.33704(11) 0.26888(13) 0.32612(8) 0.0258(3) Uani 1 1 d . . . . .
H22A H 0.266658 0.261973 0.301903 0.031 Uiso 1 1 calc R . . . .
H22B H 0.345342 0.301297 0.369723 0.031 Uiso 1 1 calc R . . . .
C23 C 0.38811(13) 0.15656(15) 0.33149(10) 0.0353(4) Uani 1 1 d . . . . .
H23A H 0.356817 0.108892 0.292988 0.042 Uiso 1 1 calc R . . . .
H23B H 0.387874 0.116036 0.371424 0.042 Uiso 1 1 calc R . . . .
C24 C 0.49137(12) 0.18853(13) 0.33454(8) 0.0258(3) Uani 1 1 d . . . . .
H24A H 0.536173 0.181377 0.379758 0.031 Uiso 1 1 calc R . . . .
H24B H 0.514614 0.138594 0.305988 0.031 Uiso 1 1 calc R . . . .
O3 O 0.75169(8) 0.32473(9) 0.39540(5) 0.0234(2) Uani 1 1 d . . . . .
C31 C 0.75553(12) 0.20525(13) 0.40891(9) 0.0285(4) Uani 1 1 d . . . . .
H31A H 0.731094 0.161942 0.367821 0.034 Uiso 1 1 calc R . . . .
H31B H 0.715261 0.186653 0.436898 0.034 Uiso 1 1 calc R . . . .
C32 C 0.86155(13) 0.17801(14) 0.44368(8) 0.0287(4) Uani 1 1 d . . . . .
H32A H 0.877129 0.099674 0.435217 0.034 Uiso 1 1 calc R . . . .
H32B H 0.878675 0.189820 0.491330 0.034 Uiso 1 1 calc R . . . .
C33 C 0.91326(12) 0.26174(14) 0.41312(8) 0.0284(4) Uani 1 1 d . . . . .
H33A H 0.980594 0.276120 0.441830 0.034 Uiso 1 1 calc R . . . .
H33B H 0.914983 0.235376 0.370078 0.034 Uiso 1 1 calc R . . . .
C34 C 0.84992(11) 0.36524(13) 0.40650(7) 0.0236(3) Uani 1 1 d . . . . .
H34A H 0.871715 0.410998 0.446790 0.028 Uiso 1 1 calc R . . . .
H34B H 0.853131 0.411991 0.369369 0.028 Uiso 1 1 calc R . . . .
O4A O 0.83820(9) 0.49370(11) 0.56413(6) 0.0345(3) Uani 0.657(8) 1 d D U P A 1
C41A C 0.9192(4) 0.4216(5) 0.5890(2) 0.054(2) Uani 0.657(8) 1 d D U P A 1
H41A H 0.973924 0.446146 0.574142 0.065 Uiso 0.657(8) 1 calc R . P A 1
H41B H 0.901646 0.343513 0.574146 0.065 Uiso 0.657(8) 1 calc R . P A 1
C42A C 0.9466(5) 0.4288(4) 0.6613(2) 0.0627(18) Uani 0.657(8) 1 d D U P A 1
H42A H 1.017950 0.422069 0.682128 0.075 Uiso 0.657(8) 1 calc R . P A 1
H42B H 0.913586 0.370093 0.678973 0.075 Uiso 0.657(8) 1 calc R . P A 1
C43A C 0.9105(3) 0.5465(4) 0.67092(18) 0.0459(12) Uani 0.657(8) 1 d D U P A 1
H43A H 0.898962 0.553107 0.713527 0.055 Uiso 0.657(8) 1 calc R . P A 1
H43B H 0.957097 0.605210 0.667687 0.055 Uiso 0.657(8) 1 calc R . P A 1
C44A C 0.8174(6) 0.5536(9) 0.6155(2) 0.0481(9) Uani 0.657(8) 1 d D U P A 1
H44A H 0.763297 0.517777 0.626996 0.058 Uiso 0.657(8) 1 calc R . P A 1
H44B H 0.800029 0.632702 0.603006 0.058 Uiso 0.657(8) 1 calc R . P A 1
O4B O 0.83820(9) 0.49370(11) 0.56413(6) 0.0345(3) Uani 0.343(8) 1 d D U P A 2
C41B C 0.9366(4) 0.4582(9) 0.5876(3) 0.034(2) Uani 0.343(8) 1 d D U P A 2
H41C H 0.974439 0.497281 0.563170 0.041 Uiso 0.343(8) 1 calc R . P A 2
H41D H 0.940152 0.376452 0.580260 0.041 Uiso 0.343(8) 1 calc R . P A 2
C42B C 0.9799(5) 0.4832(9) 0.6589(3) 0.044(2) Uani 0.343(8) 1 d D U P A 2
H42C H 1.016883 0.554590 0.666294 0.052 Uiso 0.343(8) 1 calc R . P A 2
H42D H 1.023073 0.421713 0.682106 0.052 Uiso 0.343(8) 1 calc R . P A 2
C43B C 0.8892(5) 0.4922(7) 0.6800(3) 0.0454(19) Uani 0.343(8) 1 d D U P A 2
H43C H 0.861086 0.418042 0.684672 0.054 Uiso 0.343(8) 1 calc R . P A 2
H43D H 0.900223 0.536892 0.720375 0.054 Uiso 0.343(8) 1 calc R . P A 2
C44B C 0.8306(14) 0.5541(16) 0.6198(3) 0.0481(9) Uani 0.343(8) 1 d D U P A 2
H44C H 0.761557 0.558802 0.618135 0.058 Uiso 0.343(8) 1 calc R . P A 2
H44D H 0.855933 0.631435 0.620121 0.058 Uiso 0.343(8) 1 calc R . P A 2
B1 B 0.74980(11) 0.73565(13) 0.43497(7) 0.0140(3) Uani 1 1 d . . . . .
H1 H 0.7470(11) 0.7162(13) 0.4822(8) 0.014(4) Uiso 1 1 d . . . . .
B2 B 0.82754(11) 0.67393(13) 0.39717(8) 0.0154(3) Uani 1 1 d . . . . .
H2 H 0.8783(12) 0.6118(14) 0.4233(8) 0.018(4) Uiso 1 1 d . . . . .
B3 B 0.76331(12) 0.65915(14) 0.31437(8) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.7717(12) 0.5872(14) 0.2859(8) 0.020(4) Uiso 1 1 d . . . . .
B4 B 0.64578(11) 0.71265(13) 0.30106(7) 0.0144(3) Uani 1 1 d . . . . .
H4 H 0.5821(12) 0.6793(14) 0.2671(8) 0.016(4) Uiso 1 1 d . . . . .
B5 B 0.72186(11) 0.87499(13) 0.40246(7) 0.0143(3) Uani 1 1 d . . . . .
H5 H 0.7015(12) 0.9366(14) 0.4315(8) 0.018(4) Uiso 1 1 d . . . . .
B6 B 0.84013(11) 0.81926(13) 0.41658(8) 0.0155(3) Uani 1 1 d . . . . .
H6 H 0.9030(12) 0.8507(14) 0.4561(8) 0.021(4) Uiso 1 1 d . . . . .
B7 B 0.84782(12) 0.77112(13) 0.34030(8) 0.0163(3) Uani 1 1 d . . . . .
H7 H 0.9163(12) 0.7701(14) 0.3291(8) 0.021(4) Uiso 1 1 d . . . . .
B8 B 0.73305(12) 0.79489(14) 0.27974(8) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.7272(13) 0.8100(15) 0.2298(9) 0.028(5) Uiso 1 1 d . . . . .
B9 B 0.65578(11) 0.86033(13) 0.31807(7) 0.0148(3) Uani 1 1 d . . . . .
H9 H 0.5951(12) 0.9159(13) 0.2959(8) 0.016(4) Uiso 1 1 d . . . . .
B10 B 0.78144(11) 0.89502(13) 0.34333(8) 0.0160(3) Uani 1 1 d . . . . .
H10 H 0.8068(12) 0.9763(14) 0.3352(8) 0.019(4) Uiso 1 1 d . . . . .
B11 B 0.47995(11) 0.63942(13) 0.36398(8) 0.0143(3) Uani 1 1 d . . . . .
H11 H 0.5030(12) 0.5759(14) 0.3359(8) 0.022(4) Uiso 1 1 d . . . . .
B12 B 0.42402(11) 0.61194(13) 0.42281(8) 0.0159(3) Uani 1 1 d . . . . .
H12 H 0.4112(12) 0.5226(14) 0.4325(8) 0.019(4) Uiso 1 1 d . . . . .
B13 B 0.46781(11) 0.70929(14) 0.48586(8) 0.0164(3) Uani 1 1 d . . . . .
H13 H 0.4813(12) 0.6840(15) 0.5354(8) 0.024(4) Uiso 1 1 d . . . . .
B14 B 0.55113(11) 0.79681(13) 0.46602(8) 0.0153(3) Uani 1 1 d . . . . .
H14 H 0.6164(12) 0.8282(13) 0.4992(8) 0.016(4) Uiso 1 1 d . . . . .
B15 B 0.44040(11) 0.77492(13) 0.33014(8) 0.0158(3) Uani 1 1 d . . . . .
H15 H 0.4421(12) 0.7933(15) 0.2818(9) 0.024(4) Uiso 1 1 d . . . . .
B16 B 0.35773(11) 0.68476(14) 0.35060(8) 0.0167(3) Uani 1 1 d . . . . .
H16 H 0.3003(13) 0.6477(15) 0.3129(9) 0.027(5) Uiso 1 1 d . . . . .
B17 B 0.35021(12) 0.72954(14) 0.42761(8) 0.0183(3) Uani 1 1 d . . . . .
H17 H 0.2825(13) 0.7225(14) 0.4409(8) 0.023(4) Uiso 1 1 d . . . . .
B18 B 0.43049(12) 0.84603(14) 0.45505(8) 0.0185(3) Uani 1 1 d . . . . .
H18 H 0.4142(13) 0.9118(15) 0.4856(9) 0.029(5) Uiso 1 1 d . . . . .
B19 B 0.48547(11) 0.87439(13) 0.39422(8) 0.0159(3) Uani 1 1 d . . . . .
H19 H 0.5135(12) 0.9542(14) 0.3857(8) 0.016(4) Uiso 1 1 d . . . . .
B20 B 0.36193(12) 0.83098(14) 0.37041(8) 0.0185(3) Uani 1 1 d . . . . .
H20 H 0.3030(13) 0.8885(15) 0.3451(9) 0.027(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K2 3.8655(5) . ?
K1 C1 3.1748(14) . ?
K1 O1 2.7268(11) . ?
K1 O2 2.6764(12) . ?
K1 O3 2.9691(11) . ?
K1 B3 3.3658(16) . ?
K1 H3 2.883(17) . ?
K1 B4 3.3514(16) . ?
K1 H4 2.946(16) . ?
K1 B7 3.4174(16) 2_645 ?
K1 H7 2.976(17) 2_645 ?
K1 B8 3.3300(16) 2_645 ?
K1 H8 2.794(18) 2_645 ?
K1 B10 3.4751(16) 2_645 ?
K1 H10 3.078(17) 2_645 ?
K1 H11 2.860(17) . ?
K2 C1 2.9974(14) . ?
K2 C4 2.8428(14) . ?
K2 O3 2.7740(11) . ?
K2 O4A 2.6585(13) . ?
K2 O4B 2.6585(13) . ?
K2 B1 3.4685(16) . ?
K2 H1 3.086(16) . ?
K2 B11 3.5746(16) . ?
K2 B12 3.3153(16) 3_666 ?
K2 H12 2.848(16) 3_666 ?
K2 B13 3.3599(17) 3_666 ?
K2 H13 2.901(17) 3_666 ?
K2 B17 3.4174(17) 3_666 ?
K2 H17 2.998(17) 3_666 ?
C1 C2 1.7089(18) . ?
C1 B1 1.731(2) . ?
C1 B2 1.726(2) . ?
C1 B3 1.721(2) . ?
C1 B4 1.723(2) . ?
C2 C3 1.5332(18) . ?
C2 B1 1.695(2) . ?
C2 B4 1.696(2) . ?
C2 B5 1.718(2) . ?
C2 B9 1.718(2) . ?
C3 C4 1.6948(18) . ?
C3 B11 1.690(2) . ?
C3 B14 1.703(2) . ?
C3 B15 1.715(2) . ?
C3 B19 1.715(2) . ?
C4 B11 1.724(2) . ?
C4 B12 1.725(2) . ?
C4 B13 1.722(2) . ?
C4 B14 1.724(2) . ?
O1 C11 1.4356(18) . ?
O1 C14 1.4320(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.496(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.516(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 C21 1.4400(19) . ?
O2 C24 1.4370(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.497(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O3 C31 1.4494(19) . ?
O3 C34 1.4479(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.514(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.515(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O4A C41A 1.414(4) . ?
O4A C44A 1.431(4) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.487(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.533(4) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.493(6) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
O4B C41B 1.416(5) . ?
O4B C44B 1.436(6) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.497(5) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.526(6) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.502(7) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
B1 H1 1.062(16) . ?
B1 B2 1.750(2) . ?
B1 B5 1.797(2) . ?
B1 B6 1.786(2) . ?
B2 H2 1.069(17) . ?
B2 B3 1.744(2) . ?
B2 B6 1.776(2) . ?
B2 B7 1.779(2) . ?
B3 H3 1.084(17) . ?
B3 B4 1.753(2) . ?
B3 B7 1.775(2) . ?
B3 B8 1.776(2) . ?
B4 H4 1.057(16) . ?
B4 B8 1.772(2) . ?
B4 B9 1.792(2) . ?
B5 H5 1.066(17) . ?
B5 B6 1.770(2) . ?
B5 B9 1.779(2) . ?
B5 B10 1.772(2) . ?
B6 H6 1.098(17) . ?
B6 B7 1.783(2) . ?
B6 B10 1.785(2) . ?
B7 H7 1.093(17) . ?
B7 B8 1.781(2) . ?
B7 B10 1.773(2) . ?
B8 H8 1.072(18) . ?
B8 B9 1.771(2) . ?
B8 B10 1.786(2) . ?
B9 H9 1.083(16) . ?
B9 B10 1.774(2) . ?
B10 H10 1.069(17) . ?
B11 H11 1.086(17) . ?
B11 B12 1.743(2) . ?
B11 B15 1.788(2) . ?
B11 B16 1.784(2) . ?
B12 H12 1.111(17) . ?
B12 B13 1.747(2) . ?
B12 B16 1.777(2) . ?
B12 B17 1.784(2) . ?
B13 H13 1.069(17) . ?
B13 B14 1.748(2) . ?
B13 B17 1.783(2) . ?
B13 B18 1.776(2) . ?
B14 H14 1.056(16) . ?
B14 B18 1.786(2) . ?
B14 B19 1.796(2) . ?
B15 H15 1.075(17) . ?
B15 B16 1.766(2) . ?
B15 B19 1.781(2) . ?
B15 B20 1.768(2) . ?
B16 H16 1.058(18) . ?
B16 B17 1.784(2) . ?
B16 B20 1.789(2) . ?
B17 H17 1.110(17) . ?
B17 B18 1.785(2) . ?
B17 B20 1.775(2) . ?
B18 H18 1.097(18) . ?
B18 B19 1.773(2) . ?
B18 B20 1.792(2) . ?
B19 H19 1.071(16) . ?
B19 B20 1.774(2) . ?
B20 H20 1.095(18) . ?

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 H3 88.1(3) . . ?
K2 K1 H4 87.6(3) . . ?
K2 K1 H11 57.1(3) . . ?
C1 K1 K2 49.20(2) . . ?
C1 K1 B3 30.33(4) . . ?
C1 K1 H3 47.1(3) . . ?
C1 K1 B4 30.47(4) . . ?
C1 K1 H4 46.8(3) . . ?
C1 K1 B7 141.50(4) . 2_645 ?
C1 K1 B8 115.75(4) . 2_645 ?
C1 K1 B10 113.07(4) . 2_645 ?
C1 K1 H11 56.9(3) . . ?
O1 K1 K2 130.34(3) . . ?
O1 K1 C1 111.48(4) . . ?
O1 K1 O3 164.87(4) . . ?
O1 K1 B3 106.55(4) . . ?
O1 K1 H3 109.1(3) . . ?
O1 K1 B4 83.39(4) . . ?
O1 K1 H4 65.7(3) . . ?
O1 K1 B7 81.85(4) . 2_645 ?
O1 K1 H7 71.4(3) . 2_645 ?
O1 K1 B8 109.61(4) . 2_645 ?
O1 K1 H8 127.0(4) . 2_645 ?
O1 K1 B10 84.26(4) . 2_645 ?
O1 K1 H10 76.1(3) . 2_645 ?
O1 K1 H11 74.1(3) . . ?
O2 K1 K2 74.17(3) . . ?
O2 K1 C1 117.62(4) . . ?
O2 K1 O1 83.97(4) . . ?
O2 K1 O3 80.94(3) . . ?
O2 K1 B3 147.94(4) . . ?
O2 K1 H3 162.2(3) . . ?
O2 K1 B4 127.92(4) . . ?
O2 K1 H4 120.1(3) . . ?
O2 K1 B7 99.14(4) . 2_645 ?
O2 K1 H7 83.4(3) . 2_645 ?
O2 K1 B8 113.83(4) . 2_645 ?
O2 K1 H8 110.7(4) . 2_645 ?
O2 K1 B10 128.81(4) . 2_645 ?
O2 K1 H10 140.6(3) . 2_645 ?
O2 K1 H11 72.7(3) . . ?
O3 K1 K2 45.59(2) . . ?
O3 K1 C1 77.00(3) . . ?
O3 K1 B3 87.09(4) . . ?
O3 K1 H3 85.9(3) . . ?
O3 K1 B4 106.93(4) . . ?
O3 K1 H4 123.7(3) . . ?
O3 K1 B7 99.32(3) . 2_645 ?
O3 K1 H7 105.4(3) . 2_645 ?
O3 K1 B8 75.78(3) . 2_645 ?
O3 K1 B10 104.33(3) . 2_645 ?
O3 K1 H10 115.5(3) . 2_645 ?
O3 K1 H11 102.3(3) . . ?
B3 K1 K2 76.21(3) . . ?
B3 K1 H3 17.9(3) . . ?
B3 K1 H4 46.2(3) . . ?
B3 K1 B7 112.15(4) . 2_645 ?
B3 K1 B10 82.93(4) . 2_645 ?
B3 K1 H11 81.1(3) . . ?
H3 K1 H4 58.9(5) . . ?
H3 K1 H11 98.9(5) . . ?
B4 K1 K2 76.56(3) . . ?
B4 K1 B3 30.26(4) . . ?
B4 K1 H3 45.7(3) . . ?
B4 K1 H4 17.9(3) . . ?
B4 K1 B7 128.45(4) . 2_645 ?
B4 K1 B10 99.74(4) . 2_645 ?
B4 K1 H11 55.3(3) . . ?
H4 K1 H11 50.5(5) . . ?
B7 K1 K2 144.60(3) 2_645 . ?
B7 K1 H3 94.7(3) 2_645 . ?
B7 K1 H4 123.7(3) 2_645 . ?
B7 K1 B10 29.80(4) 2_645 2_645 ?
B7 K1 H11 155.2(3) 2_645 . ?
H7 K1 K2 145.2(3) 2_645 . ?
H7 K1 C1 158.8(3) 2_645 . ?
H7 K1 B3 128.6(3) 2_645 . ?
H7 K1 H3 111.8(5) 2_645 . ?
H7 K1 B4 137.8(3) 2_645 . ?
H7 K1 H4 127.0(4) 2_645 . ?
H7 K1 B7 18.0(3) 2_645 2_645 ?
H7 K1 B8 47.1(3) 2_645 2_645 ?
H7 K1 B10 45.8(3) 2_645 2_645 ?
H7 K1 H10 58.2(5) 2_645 2_645 ?
H7 K1 H11 139.6(5) 2_645 . ?
B8 K1 K2 119.96(3) 2_645 . ?
B8 K1 B3 91.51(4) 2_645 . ?
B8 K1 H3 73.9(3) 2_645 . ?
B8 K1 B4 118.03(4) 2_645 . ?
B8 K1 H4 124.4(3) 2_645 . ?
B8 K1 B7 30.58(4) 2_645 2_645 ?
B8 K1 B10 30.33(4) 2_645 2_645 ?
B8 K1 H11 172.5(3) 2_645 . ?
H8 K1 K2 102.5(4) 2_645 . ?
H8 K1 C1 105.6(4) 2_645 . ?
H8 K1 O3 58.6(4) 2_645 . ?
H8 K1 B3 87.4(4) 2_645 . ?
H8 K1 H3 71.5(5) 2_645 . ?
H8 K1 B4 117.1(4) 2_645 . ?
H8 K1 H4 129.0(5) 2_645 . ?
H8 K1 B7 46.4(4) 2_645 2_645 ?
H8 K1 H7 61.0(5) 2_645 2_645 ?
H8 K1 B8 17.5(4) 2_645 2_645 ?
H8 K1 B10 46.2(4) 2_645 2_645 ?
H8 K1 H10 60.3(5) 2_645 2_645 ?
H8 K1 H11 158.4(5) 2_645 . ?
B10 K1 K2 143.38(3) 2_645 . ?
B10 K1 H3 66.1(3) 2_645 . ?
B10 K1 H4 99.3(3) 2_645 . ?
B10 K1 H11 148.0(3) 2_645 . ?
H10 K1 K2 143.4(3) 2_645 . ?
H10 K1 C1 101.3(3) 2_645 . ?
H10 K1 B3 71.2(3) 2_645 . ?
H10 K1 H3 56.5(5) 2_645 . ?
H10 K1 B4 83.5(3) 2_645 . ?
H10 K1 H4 81.9(4) 2_645 . ?
H10 K1 B7 45.0(3) 2_645 2_645 ?
H10 K1 B8 46.4(3) 2_645 2_645 ?
H10 K1 B10 17.5(3) 2_645 2_645 ?
H10 K1 H11 130.9(5) 2_645 . ?
K1 K2 H1 100.5(3) . . ?
C1 K2 K1 53.30(3) . . ?
C1 K2 B1 29.94(4) . . ?
C1 K2 H1 47.3(3) . . ?
C1 K2 B11 57.72(4) . . ?
C1 K2 B12 152.33(4) . 3_666 ?
C1 K2 B13 151.87(4) . 3_666 ?
C1 K2 B17 176.76(4) . 3_666 ?
C1 K2 H17 158.3(3) . 3_666 ?
C4 K2 K1 90.72(3) . . ?
C4 K2 C1 67.15(4) . . ?
C4 K2 B1 60.19(4) . . ?
C4 K2 H1 58.1(3) . . ?
C4 K2 B11 28.34(4) . . ?
C4 K2 B12 85.68(4) . 3_666 ?
C4 K2 H12 70.6(3) . 3_666 ?
C4 K2 B13 95.84(4) . 3_666 ?
C4 K2 H13 91.0(3) . 3_666 ?
C4 K2 B17 116.03(4) . 3_666 ?
C4 K2 H17 133.3(3) . 3_666 ?
O3 K2 K1 49.87(2) . . ?
O3 K2 C1 83.00(3) . . ?
O3 K2 C4 140.41(4) . . ?
O3 K2 B1 104.89(4) . . ?
O3 K2 H1 118.2(3) . . ?
O3 K2 B11 113.17(3) . . ?
O3 K2 B12 123.59(4) . 3_666 ?
O3 K2 H12 142.3(3) . 3_666 ?
O3 K2 B13 99.49(4) . 3_666 ?
O3 K2 H13 92.6(3) . 3_666 ?
O3 K2 B17 94.42(4) . 3_666 ?
O3 K2 H17 81.4(3) . 3_666 ?
O4A K2 K1 133.88(3) . . ?
O4A K2 C1 100.58(4) . . ?
O4A K2 C4 115.09(4) . . ?
O4A K2 O3 94.87(4) . . ?
O4A K2 B1 78.61(4) . . ?
O4A K2 H1 67.8(3) . . ?
O4A K2 B11 139.79(4) . . ?
O4A K2 B12 85.79(4) . 3_666 ?
O4A K2 H12 82.7(3) . 3_666 ?
O4A K2 B13 107.06(4) . 3_666 ?
O4A K2 H13 124.3(3) . 3_666 ?
O4A K2 B17 77.62(4) . 3_666 ?
O4A K2 H17 66.0(3) . 3_666 ?
O4B K2 K1 133.88(3) . . ?
O4B K2 C1 100.58(4) . . ?
O4B K2 C4 115.09(4) . . ?
O4B K2 O3 94.87(4) . . ?
O4B K2 B1 78.61(4) . . ?
O4B K2 H1 67.8(3) . . ?
O4B K2 B11 139.79(4) . . ?
O4B K2 B17 77.62(4) . 3_666 ?
B1 K2 K1 83.24(3) . . ?
B1 K2 H1 17.4(3) . . ?
B1 K2 B11 67.01(4) . . ?
B11 K2 K1 63.39(3) . . ?
B11 K2 H1 73.5(3) . . ?
B12 K2 K1 136.12(3) 3_666 . ?
B12 K2 B1 130.12(4) 3_666 . ?
B12 K2 H1 114.0(3) 3_666 . ?
B12 K2 B11 100.42(4) 3_666 . ?
B12 K2 B13 30.34(4) 3_666 3_666 ?
B12 K2 B17 30.69(4) 3_666 3_666 ?
H12 K2 K1 143.4(3) 3_666 . ?
H12 K2 C1 134.6(3) 3_666 . ?
H12 K2 B1 111.4(3) 3_666 . ?
H12 K2 H1 95.8(4) 3_666 . ?
H12 K2 B11 90.7(3) 3_666 . ?
H12 K2 B12 18.9(3) 3_666 3_666 ?
H12 K2 B13 47.0(3) 3_666 3_666 ?
H12 K2 H13 59.9(5) 3_666 3_666 ?
H12 K2 B17 48.1(3) 3_666 3_666 ?
H12 K2 H17 63.1(5) 3_666 3_666 ?
B13 K2 K1 107.42(3) 3_666 . ?
B13 K2 B1 154.45(4) 3_666 . ?
B13 K2 H1 142.0(3) 3_666 . ?
B13 K2 B11 96.48(4) 3_666 . ?
B13 K2 B17 30.49(4) 3_666 3_666 ?
H13 K2 K1 90.4(3) 3_666 . ?
H13 K2 C1 135.1(3) 3_666 . ?
H13 K2 B1 150.3(3) 3_666 . ?
H13 K2 H1 147.0(4) 3_666 . ?
H13 K2 B11 84.2(3) 3_666 . ?
H13 K2 B12 46.1(3) 3_666 3_666 ?
H13 K2 B13 17.8(3) 3_666 3_666 ?
H13 K2 B17 46.8(3) 3_666 3_666 ?
H13 K2 H17 60.8(5) 3_666 3_666 ?
B17 K2 K1 126.16(3) 3_666 . ?
B17 K2 B1 150.43(4) 3_666 . ?
B17 K2 H1 133.3(3) 3_666 . ?
B17 K2 B11 125.33(4) 3_666 . ?
H17 K2 K1 123.1(3) 3_666 . ?
H17 K2 B1 144.5(3) 3_666 . ?
H17 K2 H1 131.0(4) 3_666 . ?
H17 K2 B11 143.2(3) 3_666 . ?
H17 K2 B12 47.7(3) 3_666 3_666 ?
H17 K2 B13 46.9(3) 3_666 3_666 ?
H17 K2 B17 18.5(3) 3_666 3_666 ?
K2 C1 K1 77.49(3) . . ?
C2 C1 K1 124.38(8) . . ?
C2 C1 K2 111.40(7) . . ?
C2 C1 B1 59.05(8) . . ?
C2 C1 B2 106.19(10) . . ?
C2 C1 B3 106.65(10) . . ?
C2 C1 B4 59.24(8) . . ?
B1 C1 K1 167.71(9) . . ?
B1 C1 K2 90.27(7) . . ?
B2 C1 K1 123.73(8) . . ?
B2 C1 K2 107.49(8) . . ?
B2 C1 B1 60.82(9) . . ?
B3 C1 K1 80.99(7) . . ?
B3 C1 K2 141.94(9) . . ?
B3 C1 B1 109.96(10) . . ?
B3 C1 B2 60.79(9) . . ?
B3 C1 B4 61.21(9) . . ?
B4 C1 K1 80.44(7) . . ?
B4 C1 K2 142.51(8) . . ?
B4 C1 B1 109.42(10) . . ?
B4 C1 B2 109.96(10) . . ?
C1 C2 B5 113.00(10) . . ?
C1 C2 B9 112.87(10) . . ?
C3 C2 C1 117.19(10) . . ?
C3 C2 B1 117.42(11) . . ?
C3 C2 B4 117.68(11) . . ?
C3 C2 B5 120.03(11) . . ?
C3 C2 B9 119.90(11) . . ?
B1 C2 C1 61.13(8) . . ?
B1 C2 B4 112.48(10) . . ?
B1 C2 B5 63.52(9) . . ?
B1 C2 B9 114.62(10) . . ?
B4 C2 C1 60.80(8) . . ?
B4 C2 B5 114.20(10) . . ?
B4 C2 B9 63.32(9) . . ?
B5 C2 B9 62.35(9) . . ?
C2 C3 C4 117.31(10) . . ?
C2 C3 B11 117.37(11) . . ?
C2 C3 B14 117.49(11) . . ?
C2 C3 B15 119.74(11) . . ?
C2 C3 B19 119.71(11) . . ?
C4 C3 B14 60.98(8) . . ?
C4 C3 B15 113.05(10) . . ?
C4 C3 B19 112.99(10) . . ?
B11 C3 C4 61.23(8) . . ?
B11 C3 B14 112.84(11) . . ?
B11 C3 B15 63.36(9) . . ?
B11 C3 B19 114.69(11) . . ?
B14 C3 B15 114.61(11) . . ?
B14 C3 B19 63.41(9) . . ?
B15 C3 B19 62.56(9) . . ?
C3 C4 K2 117.54(8) . . ?
C3 C4 B11 59.26(8) . . ?
C3 C4 B12 106.33(10) . . ?
C3 C4 B13 106.62(10) . . ?
C3 C4 B14 59.74(8) . . ?
B11 C4 K2 100.13(8) . . ?
B11 C4 B12 60.71(9) . . ?
B12 C4 K2 111.24(8) . . ?
B13 C4 K2 134.95(9) . . ?
B13 C4 B11 109.97(10) . . ?
B13 C4 B12 60.92(9) . . ?
B13 C4 B14 60.97(9) . . ?
B14 C4 K2 136.78(9) . . ?
B14 C4 B11 110.16(10) . . ?
B14 C4 B12 110.29(10) . . ?
C11 O1 K1 129.60(9) . . ?
C14 O1 K1 122.50(9) . . ?
C14 O1 C11 107.51(12) . . ?
O1 C11 H11A 110.7 . . ?
O1 C11 H11B 110.7 . . ?
O1 C11 C12 105.45(13) . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C11 C12 C13 102.82(13) . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C12 C13 H13A 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 104.16(13) . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
O1 C14 C13 108.31(13) . . ?
O1 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C21 O2 K1 115.43(9) . . ?
C24 O2 K1 133.74(9) . . ?
C24 O2 C21 108.43(12) . . ?
O2 C21 H21A 110.7 . . ?
O2 C21 H21B 110.7 . . ?
O2 C21 C22 105.17(13) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C21 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C21 C22 C23 102.49(13) . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C22 C23 C24 103.38(13) . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
O2 C24 C23 107.10(13) . . ?
O2 C24 H24A 110.3 . . ?
O2 C24 H24B 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
K2 O3 K1 84.54(3) . . ?
C31 O3 K1 125.17(9) . . ?
C31 O3 K2 120.16(9) . . ?
C34 O3 K1 110.63(8) . . ?
C34 O3 K2 104.48(8) . . ?
C34 O3 C31 108.71(11) . . ?
O3 C31 H31A 110.5 . . ?
O3 C31 H31B 110.5 . . ?
O3 C31 C32 106.14(13) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C31 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C31 C32 C33 101.90(13) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 C32 101.95(13) . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
O3 C34 C33 106.16(13) . . ?
O3 C34 H34A 110.5 . . ?
O3 C34 H34B 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C41A O4A K2 131.8(2) . . ?
C41A O4A C44A 111.2(3) . . ?
C44A O4A K2 108.5(3) . . ?
O4A C41A H41A 110.5 . . ?
O4A C41A H41B 110.5 . . ?
O4A C41A C42A 106.1(3) . . ?
H41A C41A H41B 108.7 . . ?
C42A C41A H41A 110.5 . . ?
C42A C41A H41B 110.5 . . ?
C41A C42A H42A 111.4 . . ?
C41A C42A H42B 111.4 . . ?
C41A C42A C43A 101.9(3) . . ?
H42A C42A H42B 109.2 . . ?
C43A C42A H42A 111.4 . . ?
C43A C42A H42B 111.4 . . ?
C42A C43A H43A 111.4 . . ?
C42A C43A H43B 111.4 . . ?
H43A C43A H43B 109.3 . . ?
C44A C43A C42A 101.7(4) . . ?
C44A C43A H43A 111.4 . . ?
C44A C43A H43B 111.4 . . ?
O4A C44A C43A 103.6(4) . . ?
O4A C44A H44A 111.0 . . ?
O4A C44A H44B 111.0 . . ?
C43A C44A H44A 111.0 . . ?
C43A C44A H44B 111.0 . . ?
H44A C44A H44B 109.0 . . ?
C41B O4B K2 143.1(3) . . ?
C41B O4B C44B 100.8(7) . . ?
C44B O4B K2 115.8(6) . . ?
O4B C41B H41C 109.5 . . ?
O4B C41B H41D 109.5 . . ?
O4B C41B C42B 110.7(5) . . ?
H41C C41B H41D 108.1 . . ?
C42B C41B H41C 109.5 . . ?
C42B C41B H41D 109.5 . . ?
C41B C42B H42C 111.4 . . ?
C41B C42B H42D 111.4 . . ?
C41B C42B C43B 101.8(5) . . ?
H42C C42B H42D 109.3 . . ?
C43B C42B H42C 111.4 . . ?
C43B C42B H42D 111.4 . . ?
C42B C43B H43C 112.8 . . ?
C42B C43B H43D 112.8 . . ?
H43C C43B H43D 110.3 . . ?
C44B C43B C42B 94.4(8) . . ?
C44B C43B H43C 112.8 . . ?
C44B C43B H43D 112.8 . . ?
O4B C44B C43B 107.9(6) . . ?
O4B C44B H44C 110.1 . . ?
O4B C44B H44D 110.1 . . ?
C43B C44B H44C 110.1 . . ?
C43B C44B H44D 110.1 . . ?
H44C C44B H44D 108.4 . . ?
K2 B1 H1 60.4(9) . . ?
C1 B1 K2 59.79(6) . . ?
C1 B1 H1 119.9(9) . . ?
C1 B1 B2 59.44(8) . . ?
C1 B1 B5 108.17(10) . . ?
C1 B1 B6 107.65(10) . . ?
C2 B1 K2 93.60(7) . . ?
C2 B1 C1 59.82(8) . . ?
C2 B1 H1 119.3(9) . . ?
C2 B1 B2 105.72(11) . . ?
C2 B1 B5 58.84(8) . . ?
C2 B1 B6 104.98(10) . . ?
B2 B1 K2 89.91(8) . . ?
B2 B1 H1 125.9(9) . . ?
B2 B1 B5 107.65(11) . . ?
B2 B1 B6 60.27(9) . . ?
B5 B1 K2 150.10(9) . . ?
B5 B1 H1 120.4(9) . . ?
B6 B1 K2 147.97(9) . . ?
B6 B1 H1 126.3(9) . . ?
B6 B1 B5 59.22(9) . . ?
C1 B2 B1 59.74(8) . . ?
C1 B2 H2 118.3(9) . . ?
C1 B2 B3 59.46(8) . . ?
C1 B2 B6 108.38(11) . . ?
C1 B2 B7 107.88(11) . . ?
B1 B2 H2 118.7(9) . . ?
B1 B2 B6 60.89(9) . . ?
B1 B2 B7 108.79(11) . . ?
B3 B2 B1 108.04(11) . . ?
B3 B2 H2 121.7(9) . . ?
B3 B2 B6 108.78(11) . . ?
B3 B2 B7 60.51(9) . . ?
B6 B2 H2 123.2(9) . . ?
B6 B2 B7 60.19(9) . . ?
B7 B2 H2 125.4(9) . . ?
K1 B3 H3 54.9(9) . . ?
C1 B3 K1 68.69(7) . . ?
C1 B3 B2 59.74(9) . . ?
C1 B3 H3 118.6(9) . . ?
C1 B3 B4 59.46(8) . . ?
C1 B3 B7 108.28(11) . . ?
C1 B3 B8 107.90(11) . . ?
B2 B3 K1 113.98(8) . . ?
B2 B3 H3 122.9(9) . . ?
B2 B3 B4 107.73(11) . . ?
B2 B3 B7 60.74(9) . . ?
B2 B3 B8 108.69(11) . . ?
B4 B3 K1 74.41(7) . . ?
B4 B3 H3 118.2(9) . . ?
B4 B3 B7 108.35(11) . . ?
B4 B3 B8 60.27(9) . . ?
B7 B3 K1 174.44(10) . . ?
B7 B3 H3 125.5(9) . . ?
B7 B3 B8 60.20(9) . . ?
B8 B3 K1 124.88(9) . . ?
B8 B3 H3 122.4(9) . . ?
K1 B4 H4 58.8(9) . . ?
C1 B4 K1 69.09(7) . . ?
C1 B4 B3 59.33(8) . . ?
C1 B4 H4 120.6(9) . . ?
C1 B4 B8 107.99(11) . . ?
C1 B4 B9 108.64(11) . . ?
C2 B4 K1 116.19(8) . . ?
C2 B4 C1 59.96(8) . . ?
C2 B4 B3 105.76(11) . . ?
C2 B4 H4 121.2(9) . . ?
C2 B4 B8 105.31(11) . . ?
C2 B4 B9 58.94(8) . . ?
B3 B4 K1 75.33(7) . . ?
B3 B4 H4 124.4(9) . . ?
B3 B4 B8 60.50(9) . . ?
B3 B4 B9 108.17(11) . . ?
B8 B4 K1 125.81(9) . . ?
B8 B4 H4 124.3(9) . . ?
B8 B4 B9 59.59(9) . . ?
B9 B4 K1 174.41(9) . . ?
B9 B4 H4 120.4(9) . . ?
C2 B5 B1 57.63(8) . . ?
C2 B5 H5 118.2(9) . . ?
C2 B5 B6 104.73(11) . . ?
C2 B5 B9 58.84(8) . . ?
C2 B5 B10 104.92(10) . . ?
B1 B5 H5 118.4(9) . . ?
B6 B5 B1 60.10(9) . . ?
B6 B5 H5 126.1(9) . . ?
B6 B5 B9 108.37(11) . . ?
B6 B5 B10 60.52(9) . . ?
B9 B5 B1 106.94(11) . . ?
B9 B5 H5 120.8(9) . . ?
B10 B5 B1 107.80(11) . . ?
B10 B5 H5 128.4(9) . . ?
B10 B5 B9 59.97(9) . . ?
B1 B6 H6 120.1(9) . . ?
B2 B6 B1 58.84(9) . . ?
B2 B6 H6 120.9(9) . . ?
B2 B6 B7 60.01(9) . . ?
B2 B6 B10 107.36(11) . . ?
B5 B6 B1 60.67(9) . . ?
B5 B6 B2 107.66(11) . . ?
B5 B6 H6 121.6(9) . . ?
B5 B6 B7 107.64(11) . . ?
B5 B6 B10 59.77(9) . . ?
B7 B6 B1 107.02(11) . . ?
B7 B6 H6 123.3(9) . . ?
B7 B6 B10 59.60(9) . . ?
B10 B6 B1 107.66(11) . . ?
B10 B6 H6 124.1(9) . . ?
K1 B7 H7 57.5(9) 2_655 . ?
B2 B7 K1 174.14(9) . 2_655 ?
B2 B7 B6 59.80(9) . . ?
B2 B7 H7 120.5(9) . . ?
B2 B7 B8 106.89(11) . . ?
B3 B7 K1 116.75(9) . 2_655 ?
B3 B7 B2 58.75(9) . . ?
B3 B7 B6 107.08(11) . . ?
B3 B7 H7 120.3(9) . . ?
B3 B7 B8 59.92(9) . . ?
B6 B7 K1 126.06(9) . 2_655 ?
B6 B7 H7 122.5(9) . . ?
B8 B7 K1 72.00(7) . 2_655 ?
B8 B7 B6 108.09(11) . . ?
B8 B7 H7 122.6(9) . . ?
B10 B7 K1 76.90(7) . 2_655 ?
B10 B7 B2 107.73(11) . . ?
B10 B7 B3 107.98(11) . . ?
B10 B7 B6 60.27(9) . . ?
B10 B7 H7 123.9(9) . . ?
B10 B7 B8 60.32(9) . . ?
K1 B8 H8 51.6(10) 2_655 . ?
B3 B8 K1 120.76(9) . 2_655 ?
B3 B8 B7 59.88(9) . . ?
B3 B8 H8 120.5(10) . . ?
B3 B8 B10 107.39(11) . . ?
B4 B8 K1 172.69(9) . 2_655 ?
B4 B8 B3 59.23(9) . . ?
B4 B8 B7 107.28(11) . . ?
B4 B8 H8 121.4(10) . . ?
B4 B8 B10 107.82(11) . . ?
B7 B8 K1 77.42(7) . 2_655 ?
B7 B8 H8 121.6(10) . . ?
B7 B8 B10 59.62(9) . . ?
B9 B8 K1 123.70(9) . 2_655 ?
B9 B8 B3 108.10(11) . . ?
B9 B8 B4 60.78(9) . . ?
B9 B8 B7 107.86(11) . . ?
B9 B8 H8 122.6(10) . . ?
B9 B8 B10 59.85(9) . . ?
B10 B8 K1 79.33(7) . 2_655 ?
B10 B8 H8 123.4(10) . . ?
C2 B9 B4 57.74(8) . . ?
C2 B9 B5 58.80(8) . . ?
C2 B9 B8 104.41(11) . . ?
C2 B9 H9 118.6(9) . . ?
C2 B9 B10 104.77(10) . . ?
B4 B9 H9 120.5(9) . . ?
B5 B9 B4 106.78(11) . . ?
B5 B9 H9 119.4(9) . . ?
B8 B9 B4 59.63(9) . . ?
B8 B9 B5 108.03(11) . . ?
B8 B9 H9 127.3(9) . . ?
B8 B9 B10 60.48(9) . . ?
B10 B9 B4 107.42(11) . . ?
B10 B9 B5 59.82(9) . . ?
B10 B9 H9 127.1(9) . . ?
K1 B10 H10 59.7(9) 2_655 . ?
B5 B10 K1 176.86(9) . 2_655 ?
B5 B10 B6 59.71(9) . . ?
B5 B10 B7 108.01(11) . . ?
B5 B10 B8 107.69(11) . . ?
B5 B10 B9 60.21(9) . . ?
B5 B10 H10 120.8(9) . . ?
B6 B10 K1 123.04(9) . 2_655 ?
B6 B10 B8 107.78(11) . . ?
B6 B10 H10 120.8(9) . . ?
B7 B10 K1 73.30(7) . 2_655 ?
B7 B10 B6 60.13(9) . . ?
B7 B10 B8 60.06(9) . . ?
B7 B10 B9 108.07(11) . . ?
B7 B10 H10 121.9(9) . . ?
B8 B10 K1 70.34(7) . 2_655 ?
B8 B10 H10 123.3(9) . . ?
B9 B10 K1 116.73(8) . 2_655 ?
B9 B10 B6 107.91(11) . . ?
B9 B10 B8 59.67(9) . . ?
B9 B10 H10 122.2(9) . . ?
K2 B11 H11 68.4(9) . . ?
C3 B11 K2 88.92(7) . . ?
C3 B11 C4 59.51(8) . . ?
C3 B11 H11 119.9(9) . . ?
C3 B11 B12 105.71(11) . . ?
C3 B11 B15 58.98(8) . . ?
C3 B11 B16 105.22(11) . . ?
C4 B11 K2 51.52(6) . . ?
C4 B11 H11 119.7(9) . . ?
C4 B11 B12 59.67(9) . . ?
C4 B11 B15 108.11(11) . . ?
C4 B11 B16 108.04(11) . . ?
B12 B11 K2 84.44(8) . . ?
B12 B11 H11 125.0(9) . . ?
B12 B11 B15 107.76(11) . . ?
B12 B11 B16 60.49(9) . . ?
B15 B11 K2 147.48(9) . . ?
B15 B11 H11 121.0(9) . . ?
B16 B11 K2 144.43(9) . . ?
B16 B11 H11 125.8(9) . . ?
B16 B11 B15 59.25(9) . . ?
K2 B12 H12 56.1(8) 3_666 . ?
C4 B12 K2 120.31(8) . 3_666 ?
C4 B12 B11 59.62(8) . . ?
C4 B12 H12 116.9(9) . . ?
C4 B12 B13 59.44(9) . . ?
C4 B12 B16 108.33(11) . . ?
C4 B12 B17 107.96(11) . . ?
B11 B12 K2 173.30(9) . 3_666 ?
B11 B12 H12 117.5(9) . . ?
B11 B12 B13 107.91(11) . . ?
B11 B12 B16 60.90(9) . . ?
B11 B12 B17 108.75(11) . . ?
B13 B12 K2 76.24(7) . 3_666 ?
B13 B12 H12 121.9(9) . . ?
B13 B12 B16 108.81(11) . . ?
B13 B12 B17 60.64(9) . . ?
B16 B12 K2 123.32(9) . 3_666 ?
B16 B12 H12 123.8(9) . . ?
B16 B12 B17 60.15(9) . . ?
B17 B12 K2 77.82(7) . 3_666 ?
B17 B12 H12 126.9(9) . . ?
K2 B13 H13 56.0(9) 3_666 . ?
C4 B13 K2 118.31(9) . 3_666 ?
C4 B13 B12 59.63(9) . . ?
C4 B13 H13 117.4(9) . . ?
C4 B13 B14 59.58(8) . . ?
C4 B13 B17 108.16(11) . . ?
C4 B13 B18 108.24(11) . . ?
B12 B13 K2 73.42(7) . 3_666 ?
B12 B13 H13 120.0(10) . . ?
B12 B13 B14 108.13(11) . . ?
B12 B13 B17 60.71(9) . . ?
B12 B13 B18 108.88(11) . . ?
B14 B13 K2 174.42(10) . 3_666 ?
B14 B13 H13 119.6(9) . . ?
B14 B13 B17 108.96(11) . . ?
B14 B13 B18 60.88(9) . . ?
B17 B13 K2 76.54(8) . 3_666 ?
B17 B13 H13 125.1(9) . . ?
B18 B13 K2 124.05(9) . 3_666 ?
B18 B13 H13 124.8(10) . . ?
B18 B13 B17 60.21(9) . . ?
C3 B14 C4 59.28(8) . . ?
C3 B14 B13 105.10(11) . . ?
C3 B14 H14 119.5(9) . . ?
C3 B14 B18 104.77(11) . . ?
C3 B14 B19 58.64(8) . . ?
C4 B14 B13 59.45(9) . . ?
C4 B14 H14 119.1(9) . . ?
C4 B14 B18 107.72(11) . . ?
C4 B14 B19 107.75(11) . . ?
B13 B14 H14 125.6(9) . . ?
B13 B14 B18 60.35(9) . . ?
B13 B14 B19 107.55(11) . . ?
B18 B14 H14 126.9(9) . . ?
B18 B14 B19 59.35(9) . . ?
B19 B14 H14 121.2(9) . . ?
C3 B15 B11 57.66(8) . . ?
C3 B15 H15 117.8(9) . . ?
C3 B15 B16 104.98(11) . . ?
C3 B15 B19 58.75(8) . . ?
C3 B15 B20 105.06(11) . . ?
B11 B15 H15 118.5(9) . . ?
B16 B15 B11 60.25(9) . . ?
B16 B15 H15 126.4(9) . . ?
B16 B15 B19 108.60(11) . . ?
B16 B15 B20 60.83(9) . . ?
B19 B15 B11 106.92(11) . . ?
B19 B15 H15 120.3(10) . . ?
B20 B15 B11 108.14(11) . . ?
B20 B15 H15 128.2(9) . . ?
B20 B15 B19 59.98(9) . . ?
B11 B16 H16 119.7(10) . . ?
B11 B16 B17 106.93(11) . . ?
B11 B16 B20 107.41(11) . . ?
B12 B16 B11 58.62(9) . . ?
B12 B16 H16 123.1(10) . . ?
B12 B16 B17 60.14(9) . . ?
B12 B16 B20 107.25(11) . . ?
B15 B16 B11 60.50(9) . . ?
B15 B16 B12 107.27(11) . . ?
B15 B16 H16 119.4(10) . . ?
B15 B16 B17 107.45(11) . . ?
B15 B16 B20 59.64(9) . . ?
B17 B16 H16 125.2(10) . . ?
B17 B16 B20 59.56(9) . . ?
B20 B16 H16 123.3(10) . . ?
K2 B17 H17 58.9(9) 3_666 . ?
B12 B17 K2 71.50(7) . 3_666 ?
B12 B17 B16 59.72(9) . . ?
B12 B17 H17 123.4(9) . . ?
B12 B17 B18 106.85(11) . . ?
B13 B17 K2 72.97(8) . 3_666 ?
B13 B17 B12 58.65(9) . . ?
B13 B17 B16 106.88(11) . . ?
B13 B17 H17 122.0(9) . . ?
B13 B17 B18 59.71(9) . . ?
B16 B17 K2 118.17(9) . 3_666 ?
B16 B17 H17 122.8(9) . . ?
B16 B17 B18 108.39(11) . . ?
B18 B17 K2 120.88(9) . 3_666 ?
B18 B17 H17 120.5(9) . . ?
B20 B17 K2 178.48(10) . 3_666 ?
B20 B17 B12 107.53(11) . . ?
B20 B17 B13 107.60(11) . . ?
B20 B17 B16 60.34(9) . . ?
B20 B17 H17 121.4(9) . . ?
B20 B17 B18 60.44(9) . . ?
B13 B18 B14 58.77(9) . . ?
B13 B18 B17 60.08(9) . . ?
B13 B18 H18 121.7(10) . . ?
B13 B18 B20 107.15(11) . . ?
B14 B18 H18 122.9(10) . . ?
B14 B18 B20 107.66(11) . . ?
B17 B18 B14 107.18(11) . . ?
B17 B18 H18 120.8(10) . . ?
B17 B18 B20 59.49(9) . . ?
B19 B18 B13 107.31(11) . . ?
B19 B18 B14 60.63(9) . . ?
B19 B18 B17 107.45(11) . . ?
B19 B18 H18 123.0(10) . . ?
B19 B18 B20 59.68(9) . . ?
B20 B18 H18 122.1(10) . . ?
C3 B19 B14 57.95(8) . . ?
C3 B19 B15 58.70(8) . . ?
C3 B19 B18 104.76(11) . . ?
C3 B19 H19 119.2(9) . . ?
C3 B19 B20 104.75(11) . . ?
B14 B19 H19 118.7(9) . . ?
B15 B19 B14 107.02(11) . . ?
B15 B19 H19 121.3(9) . . ?
B18 B19 B14 60.02(9) . . ?
B18 B19 B15 108.10(11) . . ?
B18 B19 H19 125.5(9) . . ?
B18 B19 B20 60.68(9) . . ?
B20 B19 B14 107.97(11) . . ?
B20 B19 B15 59.64(9) . . ?
B20 B19 H19 127.6(9) . . ?
B15 B20 B16 59.53(9) . . ?
B15 B20 B17 107.79(11) . . ?
B15 B20 B18 107.87(11) . . ?
B15 B20 B19 60.38(9) . . ?
B15 B20 H20 120.7(9) . . ?
B16 B20 B18 107.91(11) . . ?
B16 B20 H20 121.8(10) . . ?
B17 B20 B16 60.10(9) . . ?
B17 B20 B18 60.07(9) . . ?
B17 B20 H20 122.8(9) . . ?
B18 B20 H20 122.5(9) . . ?
B19 B20 B16 107.89(11) . . ?
B19 B20 B17 107.90(11) . . ?
B19 B20 B18 59.65(9) . . ?
B19 B20 H20 121.1(9) . . ?

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 C1 C2 C3 58.03(13) . . . . ?
K1 C1 C2 B1 165.97(10) . . . . ?
K1 C1 C2 B4 -50.11(9) . . . . ?
K1 C1 C2 B5 -155.95(8) . . . . ?
K1 C1 C2 B9 -87.54(11) . . . . ?
K1 C1 B1 K2 5.1(4) . . . . ?
K1 C1 B1 C2 -109.9(4) . . . . ?
K1 C1 B1 B2 115.1(4) . . . . ?
K1 C1 B1 B5 -144.7(4) . . . . ?
K1 C1 B1 B6 152.7(4) . . . . ?
K1 C1 B2 B1 -166.60(10) . . . . ?
K1 C1 B2 B3 53.91(10) . . . . ?
K1 C1 B2 B6 155.33(8) . . . . ?
K1 C1 B2 B7 91.64(11) . . . . ?
K1 C1 B3 B2 -137.12(8) . . . . ?
K1 C1 B3 B4 83.99(7) . . . . ?
K1 C1 B3 B7 -175.05(10) . . . . ?
K1 C1 B3 B8 121.27(10) . . . . ?
K1 C1 B4 C2 140.05(7) . . . . ?
K1 C1 B4 B3 -84.91(7) . . . . ?
K1 C1 B4 B8 -122.31(9) . . . . ?
K1 C1 B4 B9 174.57(9) . . . . ?
K1 O1 C11 C12 157.53(11) . . . . ?
K1 O1 C14 C13 -174.22(11) . . . . ?
K1 O2 C21 C22 -167.38(10) . . . . ?
K1 O2 C24 C23 -168.01(12) . . . . ?
K1 O3 C31 C32 146.62(10) . . . . ?
K1 O3 C34 C33 -128.83(10) . . . . ?
K1 B3 B4 C1 74.12(7) . . . . ?
K1 B3 B4 C2 113.58(9) . . . . ?
K1 B3 B4 B8 -147.46(8) . . . . ?
K1 B3 B4 B9 175.45(10) . . . . ?
K1 B3 B8 K1 -132.33(7) . . . 2_655 ?
K1 B3 B8 B4 39.17(10) . . . . ?
K1 B3 B8 B7 177.33(11) . . . . ?
K1 B3 B8 B9 76.76(13) . . . . ?
K1 B3 B8 B10 139.92(9) . . . . ?
K1 B4 B8 B3 -39.91(10) . . . . ?
K1 B4 B8 B7 -77.09(13) . . . . ?
K1 B4 B8 B9 -178.28(11) . . . . ?
K1 B4 B8 B10 -139.93(9) . . . . ?
K1 B7 B8 B3 137.33(8) 2_655 . . . ?
K1 B7 B8 B4 174.21(10) 2_655 . . . ?
K1 B7 B8 B9 -121.70(10) 2_655 . . . ?
K1 B7 B8 B10 -84.89(7) 2_655 . . . ?
K1 B7 B10 B5 177.01(10) 2_655 . . . ?
K1 B7 B10 B6 -145.97(8) 2_655 . . . ?
K1 B7 B10 B8 76.55(7) 2_655 . . . ?
K1 B7 B10 B9 113.33(9) 2_655 . . . ?
K1 B8 B9 C2 -148.89(8) 2_655 . . . ?
K1 B8 B9 B4 173.23(11) 2_655 . . . ?
K1 B8 B9 B5 -87.50(12) 2_655 . . . ?
K1 B8 B9 B10 -49.85(10) 2_655 . . . ?
K1 B8 B10 B5 177.42(10) 2_655 . . . ?
K1 B8 B10 B6 -119.57(9) 2_655 . . . ?
K1 B8 B10 B7 -81.58(7) 2_655 . . . ?
K1 B8 B10 B9 139.68(8) 2_655 . . . ?
K2 C1 C2 C3 -31.19(13) . . . . ?
K2 C1 C2 B1 76.75(8) . . . . ?
K2 C1 C2 B4 -139.32(9) . . . . ?
K2 C1 C2 B5 114.83(9) . . . . ?
K2 C1 C2 B9 -176.76(8) . . . . ?
K2 C1 B1 C2 -115.01(7) . . . . ?
K2 C1 B1 B2 109.98(8) . . . . ?
K2 C1 B1 B5 -149.84(9) . . . . ?
K2 C1 B1 B6 147.59(9) . . . . ?
K2 C1 B2 B1 -80.19(8) . . . . ?
K2 C1 B2 B3 140.32(9) . . . . ?
K2 C1 B2 B6 -118.26(9) . . . . ?
K2 C1 B2 B7 178.05(8) . . . . ?
K2 C1 B3 K1 56.06(12) . . . . ?
K2 C1 B3 B2 -81.06(14) . . . . ?
K2 C1 B3 B4 140.05(14) . . . . ?
K2 C1 B3 B7 -118.99(13) . . . . ?
K2 C1 B3 B8 177.33(10) . . . . ?
K2 C1 B4 K1 -54.53(12) . . . . ?
K2 C1 B4 C2 85.52(14) . . . . ?
K2 C1 B4 B3 -139.44(14) . . . . ?
K2 C1 B4 B8 -176.84(10) . . . . ?
K2 C1 B4 B9 120.04(13) . . . . ?
K2 C4 B11 C3 -116.11(8) . . . . ?
K2 C4 B11 B12 108.76(8) . . . . ?
K2 C4 B11 B15 -150.84(8) . . . . ?
K2 C4 B11 B16 146.50(9) . . . . ?
K2 C4 B12 K2 82.32(9) . . . 3_666 ?
K2 C4 B12 B11 -89.91(9) . . . . ?
K2 C4 B12 B13 130.63(9) . . . . ?
K2 C4 B12 B16 -127.90(9) . . . . ?
K2 C4 B12 B17 168.45(8) . . . . ?
K2 C4 B13 K2 -45.49(15) . . . 3_666 ?
K2 C4 B13 B12 -91.75(12) . . . . ?
K2 C4 B13 B14 128.58(13) . . . . ?
K2 C4 B13 B17 -129.66(11) . . . . ?
K2 C4 B13 B18 166.60(9) . . . . ?
K2 C4 B14 C3 99.26(12) . . . . ?
K2 C4 B14 B13 -126.11(13) . . . . ?
K2 C4 B14 B18 -163.77(10) . . . . ?
K2 C4 B14 B19 133.59(11) . . . . ?
K2 O3 C31 C32 -107.43(12) . . . . ?
K2 O3 C34 C33 141.62(10) . . . . ?
K2 O4A C41A C42A -138.5(3) . . . . ?
K2 O4A C44A C43A 172.1(5) . . . . ?
K2 O4B C41B C42B -163.5(4) . . . . ?
K2 O4B C44B C43B 137.0(10) . . . . ?
K2 B1 B2 C1 54.31(7) . . . . ?
K2 B1 B2 B3 90.36(9) . . . . ?
K2 B1 B2 B6 -167.74(8) . . . . ?
K2 B1 B2 B7 154.50(9) . . . . ?
K2 B1 B5 C2 -25.31(16) . . . . ?
K2 B1 B5 B6 -160.69(18) . . . . ?
K2 B1 B5 B9 -58.9(2) . . . . ?
K2 B1 B5 B10 -122.01(16) . . . . ?
K2 B1 B6 B2 23.61(16) . . . . ?
K2 B1 B6 B5 161.89(17) . . . . ?
K2 B1 B6 B7 60.85(19) . . . . ?
K2 B1 B6 B10 123.59(15) . . . . ?
K2 B11 B12 C4 48.14(6) . . . . ?
K2 B11 B12 B13 84.17(9) . . . . ?
K2 B11 B12 B16 -173.83(9) . . . . ?
K2 B11 B12 B17 148.41(10) . . . . ?
K2 B11 B15 C3 -10.25(15) . . . . ?
K2 B11 B15 B16 -145.83(17) . . . . ?
K2 B11 B15 B19 -43.7(2) . . . . ?
K2 B11 B15 B20 -106.92(16) . . . . ?
K2 B11 B16 B12 10.60(15) . . . . ?
K2 B11 B16 B15 148.73(16) . . . . ?
K2 B11 B16 B17 47.91(19) . . . . ?
K2 B11 B16 B20 110.55(15) . . . . ?
K2 B12 B13 C4 138.42(8) 3_666 . . . ?
K2 B12 B13 B14 174.38(10) 3_666 . . . ?
K2 B12 B13 B17 -83.60(8) 3_666 . . . ?
K2 B12 B13 B18 -121.03(10) 3_666 . . . ?
K2 B12 B16 B11 -173.91(11) 3_666 . . . ?
K2 B12 B16 B15 148.62(9) 3_666 . . . ?
K2 B12 B16 B17 48.05(10) 3_666 . . . ?
K2 B12 B16 B20 85.86(12) 3_666 . . . ?
K2 B12 B17 B13 80.93(8) 3_666 . . . ?
K2 B12 B17 B16 -140.53(8) 3_666 . . . ?
K2 B12 B17 B18 117.66(10) 3_666 . . . ?
K2 B12 B17 B20 -178.76(10) 3_666 . . . ?
K2 B13 B17 B12 -78.34(7) 3_666 . . . ?
K2 B13 B17 B16 -115.02(10) 3_666 . . . ?
K2 B13 B17 B18 143.18(9) 3_666 . . . ?
K2 B13 B17 B20 -178.52(10) 3_666 . . . ?
K2 B13 B18 B14 176.91(12) 3_666 . . . ?
K2 B13 B18 B17 -44.71(10) 3_666 . . . ?
K2 B13 B18 B19 -145.26(9) 3_666 . . . ?
K2 B13 B18 B20 -82.47(12) 3_666 . . . ?
K2 B17 B18 B13 41.89(9) 3_666 . . . ?
K2 B17 B18 B14 78.37(12) 3_666 . . . ?
K2 B17 B18 B19 142.20(9) 3_666 . . . ?
K2 B17 B18 B20 179.11(11) 3_666 . . . ?
C1 C2 C3 C4 36.36(15) . . . . ?
C1 C2 C3 B11 -33.60(16) . . . . ?
C1 C2 C3 B14 106.07(13) . . . . ?
C1 C2 C3 B15 -107.00(13) . . . . ?
C1 C2 C3 B19 179.57(10) . . . . ?
C1 C2 B1 K2 -51.69(6) . . . . ?
C1 C2 B1 B2 39.22(10) . . . . ?
C1 C2 B1 B5 140.64(11) . . . . ?
C1 C2 B1 B6 101.97(11) . . . . ?
C1 C2 B4 K1 41.95(8) . . . . ?
C1 C2 B4 B3 -39.16(10) . . . . ?
C1 C2 B4 B8 -102.21(11) . . . . ?
C1 C2 B4 B9 -141.18(11) . . . . ?
C1 C2 B5 B1 -37.11(10) . . . . ?
C1 C2 B5 B6 1.91(14) . . . . ?
C1 C2 B5 B9 104.73(11) . . . . ?
C1 C2 B5 B10 64.75(13) . . . . ?
C1 C2 B9 B4 36.43(10) . . . . ?
C1 C2 B9 B5 -104.94(11) . . . . ?
C1 C2 B9 B8 -2.36(14) . . . . ?
C1 C2 B9 B10 -65.08(13) . . . . ?
C1 B1 B2 B3 36.05(10) . . . . ?
C1 B1 B2 B6 137.95(11) . . . . ?
C1 B1 B2 B7 100.20(12) . . . . ?
C1 B1 B5 C2 35.24(9) . . . . ?
C1 B1 B5 B6 -100.13(11) . . . . ?
C1 B1 B5 B9 1.69(14) . . . . ?
C1 B1 B5 B10 -61.46(13) . . . . ?
C1 B1 B6 B2 -37.24(10) . . . . ?
C1 B1 B6 B5 101.04(11) . . . . ?
C1 B1 B6 B7 0.00(14) . . . . ?
C1 B1 B6 B10 62.75(13) . . . . ?
C1 B2 B3 K1 -43.94(8) . . . . ?
C1 B2 B3 B4 36.48(10) . . . . ?
C1 B2 B3 B7 138.00(11) . . . . ?
C1 B2 B3 B8 100.28(12) . . . . ?
C1 B2 B6 B1 37.56(10) . . . . ?
C1 B2 B6 B5 0.05(14) . . . . ?
C1 B2 B6 B7 -100.52(12) . . . . ?
C1 B2 B6 B10 -62.94(13) . . . . ?
C1 B2 B7 B3 -37.27(10) . . . . ?
C1 B2 B7 B6 101.36(11) . . . . ?
C1 B2 B7 B8 -0.11(14) . . . . ?
C1 B2 B7 B10 63.39(13) . . . . ?
C1 B3 B4 K1 -74.12(7) . . . . ?
C1 B3 B4 C2 39.46(10) . . . . ?
C1 B3 B4 B8 138.42(11) . . . . ?
C1 B3 B4 B9 101.33(11) . . . . ?
C1 B3 B7 K1 -146.81(8) . . . 2_655 ?
C1 B3 B7 B2 37.49(10) . . . . ?
C1 B3 B7 B6 0.80(15) . . . . ?
C1 B3 B7 B8 -100.60(12) . . . . ?
C1 B3 B7 B10 -62.73(14) . . . . ?
C1 B3 B8 K1 151.58(8) . . . 2_655 ?
C1 B3 B8 B4 -36.92(10) . . . . ?
C1 B3 B8 B7 101.24(12) . . . . ?
C1 B3 B8 B9 0.67(14) . . . . ?
C1 B3 B8 B10 63.84(13) . . . . ?
C1 B4 B8 B3 36.89(10) . . . . ?
C1 B4 B8 B7 -0.29(14) . . . . ?
C1 B4 B8 B9 -101.48(11) . . . . ?
C1 B4 B8 B10 -63.14(14) . . . . ?
C1 B4 B9 C2 -34.94(10) . . . . ?
C1 B4 B9 B5 -1.05(14) . . . . ?
C1 B4 B9 B8 100.37(12) . . . . ?
C1 B4 B9 B10 61.84(13) . . . . ?
C2 C1 B1 K2 115.01(7) . . . . ?
C2 C1 B1 B2 -135.02(11) . . . . ?
C2 C1 B1 B5 -34.84(9) . . . . ?
C2 C1 B1 B6 -97.40(11) . . . . ?
C2 C1 B2 B1 39.14(9) . . . . ?
C2 C1 B2 B3 -100.34(11) . . . . ?
C2 C1 B2 B6 1.08(13) . . . . ?
C2 C1 B2 B7 -62.61(12) . . . . ?
C2 C1 B3 K1 -123.32(9) . . . . ?
C2 C1 B3 B2 99.57(11) . . . . ?
C2 C1 B3 B4 -39.33(10) . . . . ?
C2 C1 B3 B7 61.63(13) . . . . ?
C2 C1 B3 B8 -2.05(14) . . . . ?
C2 C1 B4 K1 -140.05(7) . . . . ?
C2 C1 B4 B3 135.04(11) . . . . ?
C2 C1 B4 B8 97.64(11) . . . . ?
C2 C1 B4 B9 34.52(10) . . . . ?
C2 C3 C4 K2 -22.41(14) . . . . ?
C2 C3 C4 B11 -107.87(12) . . . . ?
C2 C3 C4 B12 -147.76(11) . . . . ?
C2 C3 C4 B13 148.41(11) . . . . ?
C2 C3 C4 B14 107.92(12) . . . . ?
C2 C3 B11 K2 63.09(11) . . . . ?
C2 C3 B11 C4 107.76(12) . . . . ?
C2 C3 B11 B12 147.01(11) . . . . ?
C2 C3 B11 B15 -111.42(13) . . . . ?
C2 C3 B11 B16 -149.98(11) . . . . ?
C2 C3 B14 C4 -107.62(12) . . . . ?
C2 C3 B14 B13 -147.02(11) . . . . ?
C2 C3 B14 B18 150.29(11) . . . . ?
C2 C3 B14 B19 111.37(13) . . . . ?
C2 C3 B15 B11 107.81(13) . . . . ?
C2 C3 B15 B16 146.79(12) . . . . ?
C2 C3 B15 B19 -110.28(13) . . . . ?
C2 C3 B15 B20 -149.99(12) . . . . ?
C2 C3 B19 B14 -107.98(13) . . . . ?
C2 C3 B19 B15 110.32(13) . . . . ?
C2 C3 B19 B18 -147.22(12) . . . . ?
C2 C3 B19 B20 149.80(12) . . . . ?
C2 B1 B2 C1 -39.41(10) . . . . ?
C2 B1 B2 B3 -3.36(14) . . . . ?
C2 B1 B2 B6 98.55(11) . . . . ?
C2 B1 B2 B7 60.79(13) . . . . ?
C2 B1 B5 B6 -135.38(11) . . . . ?
C2 B1 B5 B9 -33.55(10) . . . . ?
C2 B1 B5 B10 -96.70(11) . . . . ?
C2 B1 B6 B2 -99.79(11) . . . . ?
C2 B1 B6 B5 38.48(10) . . . . ?
C2 B1 B6 B7 -62.55(13) . . . . ?
C2 B1 B6 B10 0.19(14) . . . . ?
C2 B4 B8 B3 99.71(11) . . . . ?
C2 B4 B8 B7 62.53(13) . . . . ?
C2 B4 B8 B9 -38.66(10) . . . . ?
C2 B4 B8 B10 -0.31(14) . . . . ?
C2 B4 B9 B5 33.89(10) . . . . ?
C2 B4 B9 B8 135.31(11) . . . . ?
C2 B4 B9 B10 96.78(11) . . . . ?
C2 B5 B6 B1 -37.84(10) . . . . ?
C2 B5 B6 B2 -1.14(13) . . . . ?
C2 B5 B6 B7 62.16(13) . . . . ?
C2 B5 B6 B10 99.05(11) . . . . ?
C2 B5 B9 B4 -33.46(10) . . . . ?
C2 B5 B9 B8 -96.25(11) . . . . ?
C2 B5 B9 B10 -134.19(11) . . . . ?
C2 B5 B10 B6 -98.73(11) . . . . ?
C2 B5 B10 B7 -61.52(13) . . . . ?
C2 B5 B10 B8 1.92(14) . . . . ?
C2 B5 B10 B9 39.42(10) . . . . ?
C2 B9 B10 K1 141.44(8) . . . 2_655 ?
C2 B9 B10 B5 -39.37(10) . . . . ?
C2 B9 B10 B6 -2.10(14) . . . . ?
C2 B9 B10 B7 61.47(13) . . . . ?
C2 B9 B10 B8 98.42(11) . . . . ?
C3 C2 B1 K2 55.87(11) . . . . ?
C3 C2 B1 C1 107.56(12) . . . . ?
C3 C2 B1 B2 146.78(11) . . . . ?
C3 C2 B1 B5 -111.80(13) . . . . ?
C3 C2 B1 B6 -150.47(11) . . . . ?
C3 C2 B4 K1 -65.38(13) . . . . ?
C3 C2 B4 C1 -107.33(12) . . . . ?
C3 C2 B4 B3 -146.49(11) . . . . ?
C3 C2 B4 B8 150.46(11) . . . . ?
C3 C2 B4 B9 111.49(13) . . . . ?
C3 C2 B5 B1 107.84(13) . . . . ?
C3 C2 B5 B6 146.87(11) . . . . ?
C3 C2 B5 B9 -110.32(13) . . . . ?
C3 C2 B5 B10 -150.29(11) . . . . ?
C3 C2 B9 B4 -108.11(13) . . . . ?
C3 C2 B9 B5 110.52(13) . . . . ?
C3 C2 B9 B8 -146.90(11) . . . . ?
C3 C2 B9 B10 150.38(11) . . . . ?
C3 C4 B11 K2 116.11(8) . . . . ?
C3 C4 B11 B12 -135.12(11) . . . . ?
C3 C4 B11 B15 -34.73(10) . . . . ?
C3 C4 B11 B16 -97.39(11) . . . . ?
C3 C4 B12 K2 -148.57(8) . . . 3_666 ?
C3 C4 B12 B11 39.20(10) . . . . ?
C3 C4 B12 B13 -100.26(11) . . . . ?
C3 C4 B12 B16 1.21(13) . . . . ?
C3 C4 B12 B17 -62.44(13) . . . . ?
C3 C4 B13 K2 146.03(8) . . . 3_666 ?
C3 C4 B13 B12 99.77(11) . . . . ?
C3 C4 B13 B14 -39.90(10) . . . . ?
C3 C4 B13 B17 61.87(13) . . . . ?
C3 C4 B13 B18 -1.87(14) . . . . ?
C3 C4 B14 B13 134.64(11) . . . . ?
C3 C4 B14 B18 96.97(11) . . . . ?
C3 C4 B14 B19 34.33(9) . . . . ?
C3 B11 B12 C4 -39.17(9) . . . . ?
C3 B11 B12 B13 -3.14(14) . . . . ?
C3 B11 B12 B16 98.87(11) . . . . ?
C3 B11 B12 B17 61.11(13) . . . . ?
C3 B11 B15 B16 -135.58(11) . . . . ?
C3 B11 B15 B19 -33.45(10) . . . . ?
C3 B11 B15 B20 -96.67(12) . . . . ?
C3 B11 B16 B12 -99.70(11) . . . . ?
C3 B11 B16 B15 38.43(10) . . . . ?
C3 B11 B16 B17 -62.39(13) . . . . ?
C3 B11 B16 B20 0.25(14) . . . . ?
C3 B14 B18 B13 99.21(12) . . . . ?
C3 B14 B18 B17 62.15(14) . . . . ?
C3 B14 B18 B19 -38.58(10) . . . . ?
C3 B14 B18 B20 -0.51(14) . . . . ?
C3 B14 B19 B15 33.63(10) . . . . ?
C3 B14 B19 B18 135.08(11) . . . . ?
C3 B14 B19 B20 96.47(12) . . . . ?
C3 B15 B16 B11 -37.75(10) . . . . ?
C3 B15 B16 B12 -1.11(14) . . . . ?
C3 B15 B16 B17 62.21(13) . . . . ?
C3 B15 B16 B20 99.12(12) . . . . ?
C3 B15 B19 B14 -33.33(10) . . . . ?
C3 B15 B19 B18 -96.60(11) . . . . ?
C3 B15 B19 B20 -134.55(11) . . . . ?
C3 B15 B20 B16 -99.00(11) . . . . ?
C3 B15 B20 B17 -61.77(13) . . . . ?
C3 B15 B20 B18 1.67(14) . . . . ?
C3 B15 B20 B19 39.11(10) . . . . ?
C3 B19 B20 B15 -39.02(10) . . . . ?
C3 B19 B20 B16 -1.82(14) . . . . ?
C3 B19 B20 B17 61.68(13) . . . . ?
C3 B19 B20 B18 98.87(11) . . . . ?
C4 C3 B11 K2 -44.67(6) . . . . ?
C4 C3 B11 B12 39.25(10) . . . . ?
C4 C3 B11 B15 140.82(11) . . . . ?
C4 C3 B11 B16 102.26(11) . . . . ?
C4 C3 B14 B13 -39.40(10) . . . . ?
C4 C3 B14 B18 -102.10(11) . . . . ?
C4 C3 B14 B19 -141.02(11) . . . . ?
C4 C3 B15 B11 -37.00(10) . . . . ?
C4 C3 B15 B16 1.98(14) . . . . ?
C4 C3 B15 B19 104.92(11) . . . . ?
C4 C3 B15 B20 65.20(13) . . . . ?
C4 C3 B19 B14 36.69(10) . . . . ?
C4 C3 B19 B15 -105.00(11) . . . . ?
C4 C3 B19 B18 -2.54(14) . . . . ?
C4 C3 B19 B20 -65.52(13) . . . . ?
C4 B11 B12 B13 36.03(10) . . . . ?
C4 B11 B12 B16 138.04(11) . . . . ?
C4 B11 B12 B17 100.28(12) . . . . ?
C4 B11 B15 C3 34.95(10) . . . . ?
C4 B11 B15 B16 -100.64(11) . . . . ?
C4 B11 B15 B19 1.50(14) . . . . ?
C4 B11 B15 B20 -61.72(13) . . . . ?
C4 B11 B16 B12 -37.37(10) . . . . ?
C4 B11 B16 B15 100.76(11) . . . . ?
C4 B11 B16 B17 -0.07(14) . . . . ?
C4 B11 B16 B20 62.57(13) . . . . ?
C4 B12 B13 K2 -138.42(8) . . . 3_666 ?
C4 B12 B13 B14 35.96(10) . . . . ?
C4 B12 B13 B17 137.99(11) . . . . ?
C4 B12 B13 B18 100.55(12) . . . . ?
C4 B12 B16 B11 37.42(10) . . . . ?
C4 B12 B16 B15 -0.05(14) . . . . ?
C4 B12 B16 B17 -100.62(12) . . . . ?
C4 B12 B16 B20 -62.81(13) . . . . ?
C4 B12 B17 K2 -118.22(10) . . . 3_666 ?
C4 B12 B17 B13 -37.29(10) . . . . ?
C4 B12 B17 B16 101.26(12) . . . . ?
C4 B12 B17 B18 -0.56(15) . . . . ?
C4 B12 B17 B20 63.02(14) . . . . ?
C4 B13 B14 C3 39.32(9) . . . . ?
C4 B13 B14 B18 137.95(11) . . . . ?
C4 B13 B14 B19 100.63(11) . . . . ?
C4 B13 B17 K2 115.77(10) . . . 3_666 ?
C4 B13 B17 B12 37.43(10) . . . . ?
C4 B13 B17 B16 0.74(15) . . . . ?
C4 B13 B17 B18 -101.06(12) . . . . ?
C4 B13 B17 B20 -62.75(14) . . . . ?
C4 B13 B18 B14 -37.45(10) . . . . ?
C4 B13 B18 B17 100.93(12) . . . . ?
C4 B13 B18 B19 0.37(15) . . . . ?
C4 B13 B18 B20 63.16(14) . . . . ?
C4 B14 B18 B13 37.27(10) . . . . ?
C4 B14 B18 B17 0.21(15) . . . . ?
C4 B14 B18 B19 -100.52(12) . . . . ?
C4 B14 B18 B20 -62.45(14) . . . . ?
C4 B14 B19 C3 -34.60(9) . . . . ?
C4 B14 B19 B15 -0.97(14) . . . . ?
C4 B14 B19 B18 100.48(12) . . . . ?
C4 B14 B19 B20 61.87(13) . . . . ?
O1 C11 C12 C13 34.69(18) . . . . ?
C11 O1 C14 C13 12.4(2) . . . . ?
C11 C12 C13 C14 -26.46(19) . . . . ?
C12 C13 C14 O1 9.5(2) . . . . ?
C14 O1 C11 C12 -29.71(19) . . . . ?
O2 C21 C22 C23 -36.87(18) . . . . ?
C21 O2 C24 C23 -7.02(19) . . . . ?
C21 C22 C23 C24 31.69(18) . . . . ?
C22 C23 C24 O2 -15.98(19) . . . . ?
C24 O2 C21 C22 27.72(19) . . . . ?
O3 C31 C32 C33 -32.09(16) . . . . ?
C31 O3 C34 C33 12.18(16) . . . . ?
C31 C32 C33 C34 38.29(16) . . . . ?
C32 C33 C34 O3 -31.78(16) . . . . ?
C34 O3 C31 C32 12.70(16) . . . . ?
O4A C41A C42A C43A -26.9(6) . . . . ?
C41A O4A C44A C43A 20.0(10) . . . . ?
C41A C42A C43A C44A 38.2(8) . . . . ?
C42A C43A C44A O4A -35.6(9) . . . . ?
C44A O4A C41A C42A 4.9(8) . . . . ?
O4B C41B C42B C43B 22.0(10) . . . . ?
C41B O4B C44B C43B -37.6(17) . . . . ?
C41B C42B C43B C44B -40.1(11) . . . . ?
C42B C43B C44B O4B 49.7(16) . . . . ?
C44B O4B C41B C42B 8.4(13) . . . . ?
B1 C1 C2 C3 -107.94(12) . . . . ?
B1 C1 C2 B4 143.92(11) . . . . ?
B1 C1 C2 B5 38.08(10) . . . . ?
B1 C1 C2 B9 106.49(11) . . . . ?
B1 C1 B2 B3 -139.48(11) . . . . ?
B1 C1 B2 B6 -38.07(10) . . . . ?
B1 C1 B2 B7 -101.75(12) . . . . ?
B1 C1 B3 K1 174.23(10) . . . . ?
B1 C1 B3 B2 37.12(10) . . . . ?
B1 C1 B3 B4 -101.77(11) . . . . ?
B1 C1 B3 B7 -0.82(15) . . . . ?
B1 C1 B3 B8 -64.50(13) . . . . ?
B1 C1 B4 K1 -172.42(9) . . . . ?
B1 C1 B4 C2 -32.38(10) . . . . ?
B1 C1 B4 B3 102.67(11) . . . . ?
B1 C1 B4 B8 65.27(13) . . . . ?
B1 C1 B4 B9 2.15(14) . . . . ?
B1 C2 C3 C4 -33.46(16) . . . . ?
B1 C2 C3 B11 -103.42(13) . . . . ?
B1 C2 C3 B14 36.25(16) . . . . ?
B1 C2 C3 B15 -176.82(11) . . . . ?
B1 C2 C3 B19 109.75(13) . . . . ?
B1 C2 B4 K1 75.87(11) . . . . ?
B1 C2 B4 C1 33.92(10) . . . . ?
B1 C2 B4 B3 -5.24(14) . . . . ?
B1 C2 B4 B8 -68.29(13) . . . . ?
B1 C2 B4 B9 -107.26(12) . . . . ?
B1 C2 B5 B6 39.03(10) . . . . ?
B1 C2 B5 B9 141.84(11) . . . . ?
B1 C2 B5 B10 101.87(11) . . . . ?
B1 C2 B9 B4 103.91(12) . . . . ?
B1 C2 B9 B5 -37.47(11) . . . . ?
B1 C2 B9 B8 65.12(13) . . . . ?
B1 C2 B9 B10 2.39(15) . . . . ?
B1 B2 B3 K1 -80.11(11) . . . . ?
B1 B2 B3 C1 -36.17(10) . . . . ?
B1 B2 B3 B4 0.31(14) . . . . ?
B1 B2 B3 B7 101.83(12) . . . . ?
B1 B2 B3 B8 64.11(14) . . . . ?
B1 B2 B6 B5 -37.51(10) . . . . ?
B1 B2 B6 B7 -138.08(11) . . . . ?
B1 B2 B6 B10 -100.51(11) . . . . ?
B1 B2 B7 B3 -100.56(12) . . . . ?
B1 B2 B7 B6 38.07(10) . . . . ?
B1 B2 B7 B8 -63.40(14) . . . . ?
B1 B2 B7 B10 0.10(15) . . . . ?
B1 B5 B6 B2 36.70(10) . . . . ?
B1 B5 B6 B7 100.01(11) . . . . ?
B1 B5 B6 B10 136.89(11) . . . . ?
B1 B5 B9 C2 33.06(10) . . . . ?
B1 B5 B9 B4 -0.39(14) . . . . ?
B1 B5 B9 B8 -63.19(13) . . . . ?
B1 B5 B9 B10 -101.13(11) . . . . ?
B1 B5 B10 B6 -38.48(10) . . . . ?
B1 B5 B10 B7 -1.27(14) . . . . ?
B1 B5 B10 B8 62.17(13) . . . . ?
B1 B5 B10 B9 99.66(11) . . . . ?
B1 B6 B7 K1 143.24(9) . . . 2_655 ?
B1 B6 B7 B2 -36.72(10) . . . . ?
B1 B6 B7 B3 -0.48(14) . . . . ?
B1 B6 B7 B8 62.69(13) . . . . ?
B1 B6 B7 B10 100.84(11) . . . . ?
B1 B6 B10 K1 -139.51(9) . . . 2_655 ?
B1 B6 B10 B5 38.70(10) . . . . ?
B1 B6 B10 B7 -99.76(12) . . . . ?
B1 B6 B10 B8 -61.80(13) . . . . ?
B1 B6 B10 B9 1.21(14) . . . . ?
B2 C1 C2 C3 -147.93(11) . . . . ?
B2 C1 C2 B1 -39.99(10) . . . . ?
B2 C1 C2 B4 103.93(11) . . . . ?
B2 C1 C2 B5 -1.91(13) . . . . ?
B2 C1 C2 B9 66.50(12) . . . . ?
B2 C1 B1 K2 -109.98(8) . . . . ?
B2 C1 B1 C2 135.02(11) . . . . ?
B2 C1 B1 B5 100.18(11) . . . . ?
B2 C1 B1 B6 37.61(10) . . . . ?
B2 C1 B3 K1 137.12(8) . . . . ?
B2 C1 B3 B4 -138.89(11) . . . . ?
B2 C1 B3 B7 -37.93(11) . . . . ?
B2 C1 B3 B8 -101.62(12) . . . . ?
B2 C1 B4 K1 122.54(9) . . . . ?
B2 C1 B4 C2 -97.41(11) . . . . ?
B2 C1 B4 B3 37.63(10) . . . . ?
B2 C1 B4 B8 0.23(14) . . . . ?
B2 C1 B4 B9 -62.89(13) . . . . ?
B2 B1 B5 C2 98.04(11) . . . . ?
B2 B1 B5 B6 -37.33(10) . . . . ?
B2 B1 B5 B9 64.49(13) . . . . ?
B2 B1 B5 B10 1.34(14) . . . . ?
B2 B1 B6 B5 138.28(11) . . . . ?
B2 B1 B6 B7 37.24(10) . . . . ?
B2 B1 B6 B10 99.99(12) . . . . ?
B2 B3 B4 K1 -110.72(10) . . . . ?
B2 B3 B4 C1 -36.60(10) . . . . ?
B2 B3 B4 C2 2.86(14) . . . . ?
B2 B3 B4 B8 101.82(12) . . . . ?
B2 B3 B4 B9 64.72(13) . . . . ?
B2 B3 B7 K1 175.69(10) . . . 2_655 ?
B2 B3 B7 B6 -36.70(10) . . . . ?
B2 B3 B7 B8 -138.09(11) . . . . ?
B2 B3 B7 B10 -100.23(12) . . . . ?
B2 B3 B8 K1 88.31(12) . . . 2_655 ?
B2 B3 B8 B4 -100.20(12) . . . . ?
B2 B3 B8 B7 37.96(11) . . . . ?
B2 B3 B8 B9 -62.61(14) . . . . ?
B2 B3 B8 B10 0.56(14) . . . . ?
B2 B6 B7 K1 179.96(12) . . . 2_655 ?
B2 B6 B7 B3 36.24(10) . . . . ?
B2 B6 B7 B8 99.41(12) . . . . ?
B2 B6 B7 B10 137.56(11) . . . . ?
B2 B6 B10 K1 -77.51(12) . . . 2_655 ?
B2 B6 B10 B5 100.70(11) . . . . ?
B2 B6 B10 B7 -37.76(10) . . . . ?
B2 B6 B10 B8 0.20(14) . . . . ?
B2 B6 B10 B9 63.21(13) . . . . ?
B2 B7 B8 K1 -173.97(10) . . . 2_655 ?
B2 B7 B8 B3 -36.64(10) . . . . ?
B2 B7 B8 B4 0.24(14) . . . . ?
B2 B7 B8 B9 64.33(13) . . . . ?
B2 B7 B8 B10 101.14(12) . . . . ?
B2 B7 B10 K1 -176.28(10) . . . 2_655 ?
B2 B7 B10 B5 0.73(14) . . . . ?
B2 B7 B10 B6 37.76(10) . . . . ?
B2 B7 B10 B8 -99.73(12) . . . . ?
B2 B7 B10 B9 -62.95(14) . . . . ?
B3 C1 C2 C3 148.40(11) . . . . ?
B3 C1 C2 B1 -103.66(11) . . . . ?
B3 C1 C2 B4 40.26(10) . . . . ?
B3 C1 C2 B5 -65.58(13) . . . . ?
B3 C1 C2 B9 2.83(14) . . . . ?
B3 C1 B1 K2 -147.08(11) . . . . ?
B3 C1 B1 C2 97.91(11) . . . . ?
B3 C1 B1 B2 -37.11(11) . . . . ?
B3 C1 B1 B5 63.07(13) . . . . ?
B3 C1 B1 B6 0.51(14) . . . . ?
B3 C1 B2 B1 139.48(11) . . . . ?
B3 C1 B2 B6 101.42(12) . . . . ?
B3 C1 B2 B7 37.73(10) . . . . ?
B3 C1 B4 K1 84.91(7) . . . . ?
B3 C1 B4 C2 -135.04(11) . . . . ?
B3 C1 B4 B8 -37.40(10) . . . . ?
B3 C1 B4 B9 -100.52(12) . . . . ?
B3 B2 B6 B1 100.66(12) . . . . ?
B3 B2 B6 B5 63.15(13) . . . . ?
B3 B2 B6 B7 -37.42(10) . . . . ?
B3 B2 B6 B10 0.15(14) . . . . ?
B3 B2 B7 B6 138.63(11) . . . . ?
B3 B2 B7 B8 37.16(11) . . . . ?
B3 B2 B7 B10 100.66(12) . . . . ?
B3 B4 B8 B7 -37.18(11) . . . . ?
B3 B4 B8 B9 -138.36(11) . . . . ?
B3 B4 B8 B10 -100.02(12) . . . . ?
B3 B4 B9 C2 -97.82(11) . . . . ?
B3 B4 B9 B5 -63.93(13) . . . . ?
B3 B4 B9 B8 37.49(10) . . . . ?
B3 B4 B9 B10 -1.04(14) . . . . ?
B3 B7 B8 K1 -137.33(8) . . . 2_655 ?
B3 B7 B8 B4 36.89(10) . . . . ?
B3 B7 B8 B9 100.98(12) . . . . ?
B3 B7 B8 B10 137.78(11) . . . . ?
B3 B7 B10 K1 -114.23(10) . . . 2_655 ?
B3 B7 B10 B5 62.78(14) . . . . ?
B3 B7 B10 B6 99.80(12) . . . . ?
B3 B7 B10 B8 -37.68(10) . . . . ?
B3 B7 B10 B9 -0.90(14) . . . . ?
B3 B8 B9 C2 0.97(14) . . . . ?
B3 B8 B9 B4 -36.91(10) . . . . ?
B3 B8 B9 B5 62.36(13) . . . . ?
B3 B8 B9 B10 100.01(12) . . . . ?
B3 B8 B10 K1 119.10(10) . . . 2_655 ?
B3 B8 B10 B5 -63.48(14) . . . . ?
B3 B8 B10 B6 -0.46(14) . . . . ?
B3 B8 B10 B7 37.52(10) . . . . ?
B3 B8 B10 B9 -101.22(12) . . . . ?
B4 C1 C2 C3 108.14(12) . . . . ?
B4 C1 C2 B1 -143.92(11) . . . . ?
B4 C1 C2 B5 -105.84(12) . . . . ?
B4 C1 C2 B9 -37.44(10) . . . . ?
B4 C1 B1 K2 147.45(10) . . . . ?
B4 C1 B1 C2 32.45(10) . . . . ?
B4 C1 B1 B2 -102.57(11) . . . . ?
B4 C1 B1 B5 -2.39(14) . . . . ?
B4 C1 B1 B6 -64.95(13) . . . . ?
B4 C1 B2 B1 101.68(11) . . . . ?
B4 C1 B2 B3 -37.81(10) . . . . ?
B4 C1 B2 B6 63.61(13) . . . . ?
B4 C1 B2 B7 -0.07(14) . . . . ?
B4 C1 B3 K1 -83.99(7) . . . . ?
B4 C1 B3 B2 138.89(11) . . . . ?
B4 C1 B3 B7 100.96(12) . . . . ?
B4 C1 B3 B8 37.28(10) . . . . ?
B4 C2 C3 C4 105.88(13) . . . . ?
B4 C2 C3 B11 35.92(16) . . . . ?
B4 C2 C3 B14 175.59(11) . . . . ?
B4 C2 C3 B15 -37.47(17) . . . . ?
B4 C2 C3 B19 -110.91(13) . . . . ?
B4 C2 B1 K2 -85.50(9) . . . . ?
B4 C2 B1 C1 -33.80(10) . . . . ?
B4 C2 B1 B2 5.42(14) . . . . ?
B4 C2 B1 B5 106.84(12) . . . . ?
B4 C2 B1 B6 68.17(13) . . . . ?
B4 C2 B5 B1 -104.14(12) . . . . ?
B4 C2 B5 B6 -65.12(13) . . . . ?
B4 C2 B5 B9 37.69(11) . . . . ?
B4 C2 B5 B10 -2.28(14) . . . . ?
B4 C2 B9 B5 -141.38(11) . . . . ?
B4 C2 B9 B8 -38.79(10) . . . . ?
B4 C2 B9 B10 -101.52(11) . . . . ?
B4 B3 B7 K1 -83.82(11) . . . 2_655 ?
B4 B3 B7 B2 100.48(12) . . . . ?
B4 B3 B7 B6 63.78(14) . . . . ?
B4 B3 B7 B8 -37.61(10) . . . . ?
B4 B3 B7 B10 0.25(15) . . . . ?
B4 B3 B8 K1 -171.50(11) . . . 2_655 ?
B4 B3 B8 B7 138.16(11) . . . . ?
B4 B3 B8 B9 37.59(10) . . . . ?
B4 B3 B8 B10 100.76(12) . . . . ?
B4 B8 B9 C2 37.88(10) . . . . ?
B4 B8 B9 B5 99.27(11) . . . . ?
B4 B8 B9 B10 136.92(11) . . . . ?
B4 B8 B10 K1 -178.44(11) . . . 2_655 ?
B4 B8 B10 B5 -1.02(15) . . . . ?
B4 B8 B10 B6 61.99(14) . . . . ?
B4 B8 B10 B7 99.98(12) . . . . ?
B4 B8 B10 B9 -38.76(10) . . . . ?
B4 B9 B10 K1 81.16(11) . . . 2_655 ?
B4 B9 B10 B5 -99.64(11) . . . . ?
B4 B9 B10 B6 -62.38(13) . . . . ?
B4 B9 B10 B7 1.19(14) . . . . ?
B4 B9 B10 B8 38.14(10) . . . . ?
B5 C2 C3 C4 -107.18(13) . . . . ?
B5 C2 C3 B11 -177.14(11) . . . . ?
B5 C2 C3 B14 -37.48(16) . . . . ?
B5 C2 C3 B15 109.46(13) . . . . ?
B5 C2 C3 B19 36.02(17) . . . . ?
B5 C2 B1 K2 167.67(8) . . . . ?
B5 C2 B1 C1 -140.64(11) . . . . ?
B5 C2 B1 B2 -101.41(11) . . . . ?
B5 C2 B1 B6 -38.67(10) . . . . ?
B5 C2 B4 K1 145.81(8) . . . . ?
B5 C2 B4 C1 103.86(11) . . . . ?
B5 C2 B4 B3 64.70(13) . . . . ?
B5 C2 B4 B8 1.65(14) . . . . ?
B5 C2 B4 B9 -37.32(11) . . . . ?
B5 C2 B9 B4 141.38(11) . . . . ?
B5 C2 B9 B8 102.59(11) . . . . ?
B5 C2 B9 B10 39.86(10) . . . . ?
B5 B1 B2 C1 -101.08(11) . . . . ?
B5 B1 B2 B3 -65.03(13) . . . . ?
B5 B1 B2 B6 36.87(10) . . . . ?
B5 B1 B2 B7 -0.89(14) . . . . ?
B5 B1 B6 B2 -138.28(11) . . . . ?
B5 B1 B6 B7 -101.04(12) . . . . ?
B5 B1 B6 B10 -38.29(10) . . . . ?
B5 B6 B7 K1 79.35(12) . . . 2_655 ?
B5 B6 B7 B2 -100.61(12) . . . . ?
B5 B6 B7 B3 -64.37(13) . . . . ?
B5 B6 B7 B8 -1.19(14) . . . . ?
B5 B6 B7 B10 36.96(10) . . . . ?
B5 B6 B10 K1 -178.21(11) . . . 2_655 ?
B5 B6 B10 B7 -138.46(11) . . . . ?
B5 B6 B10 B8 -100.51(12) . . . . ?
B5 B6 B10 B9 -37.49(10) . . . . ?
B5 B9 B10 K1 -179.19(10) . . . 2_655 ?
B5 B9 B10 B6 37.26(10) . . . . ?
B5 B9 B10 B7 100.84(12) . . . . ?
B5 B9 B10 B8 137.79(11) . . . . ?
B6 B1 B2 C1 -137.95(11) . . . . ?
B6 B1 B2 B3 -101.90(12) . . . . ?
B6 B1 B2 B7 -37.76(10) . . . . ?
B6 B1 B5 C2 135.38(11) . . . . ?
B6 B1 B5 B9 101.82(12) . . . . ?
B6 B1 B5 B10 38.67(10) . . . . ?
B6 B2 B3 K1 -144.66(9) . . . . ?
B6 B2 B3 C1 -100.72(11) . . . . ?
B6 B2 B3 B4 -64.24(13) . . . . ?
B6 B2 B3 B7 37.28(10) . . . . ?
B6 B2 B3 B8 -0.44(14) . . . . ?
B6 B2 B7 B3 -138.63(11) . . . . ?
B6 B2 B7 B8 -101.47(12) . . . . ?
B6 B2 B7 B10 -37.96(10) . . . . ?
B6 B5 B9 C2 96.45(11) . . . . ?
B6 B5 B9 B4 63.00(13) . . . . ?
B6 B5 B9 B8 0.20(14) . . . . ?
B6 B5 B9 B10 -37.74(10) . . . . ?
B6 B5 B10 B7 37.21(10) . . . . ?
B6 B5 B10 B8 100.65(12) . . . . ?
B6 B5 B10 B9 138.14(11) . . . . ?
B6 B7 B8 K1 123.02(9) . . . 2_655 ?
B6 B7 B8 B3 -99.66(12) . . . . ?
B6 B7 B8 B4 -62.77(14) . . . . ?
B6 B7 B8 B9 1.32(14) . . . . ?
B6 B7 B8 B10 38.13(10) . . . . ?
B6 B7 B10 K1 145.97(8) . . . 2_655 ?
B6 B7 B10 B5 -37.02(10) . . . . ?
B6 B7 B10 B8 -137.48(11) . . . . ?
B6 B7 B10 B9 -100.70(12) . . . . ?
B7 B2 B3 K1 178.06(10) . . . . ?
B7 B2 B3 C1 -138.00(11) . . . . ?
B7 B2 B3 B4 -101.52(12) . . . . ?
B7 B2 B3 B8 -37.73(10) . . . . ?
B7 B2 B6 B1 138.08(11) . . . . ?
B7 B2 B6 B5 100.57(12) . . . . ?
B7 B2 B6 B10 37.57(10) . . . . ?
B7 B3 B4 K1 -174.96(10) . . . . ?
B7 B3 B4 C1 -100.84(12) . . . . ?
B7 B3 B4 C2 -61.38(13) . . . . ?
B7 B3 B4 B8 37.58(10) . . . . ?
B7 B3 B4 B9 0.49(14) . . . . ?
B7 B3 B8 K1 50.34(9) . . . 2_655 ?
B7 B3 B8 B4 -138.16(11) . . . . ?
B7 B3 B8 B9 -100.57(12) . . . . ?
B7 B3 B8 B10 -37.40(10) . . . . ?
B7 B6 B10 K1 -39.75(9) . . . 2_655 ?
B7 B6 B10 B5 138.46(11) . . . . ?
B7 B6 B10 B8 37.95(10) . . . . ?
B7 B6 B10 B9 100.97(12) . . . . ?
B7 B8 B9 C2 -62.33(13) . . . . ?
B7 B8 B9 B4 -100.21(12) . . . . ?
B7 B8 B9 B5 -0.94(14) . . . . ?
B7 B8 B9 B10 36.71(10) . . . . ?
B7 B8 B10 K1 81.58(7) . . . 2_655 ?
B7 B8 B10 B5 -101.00(12) . . . . ?
B7 B8 B10 B6 -37.98(10) . . . . ?
B7 B8 B10 B9 -138.74(11) . . . . ?
B8 B3 B4 K1 147.46(8) . . . . ?
B8 B3 B4 C1 -138.42(11) . . . . ?
B8 B3 B4 C2 -98.96(11) . . . . ?
B8 B3 B4 B9 -37.09(10) . . . . ?
B8 B3 B7 K1 -46.22(9) . . . 2_655 ?
B8 B3 B7 B2 138.09(11) . . . . ?
B8 B3 B7 B6 101.39(12) . . . . ?
B8 B3 B7 B10 37.86(10) . . . . ?
B8 B4 B9 C2 -135.31(11) . . . . ?
B8 B4 B9 B5 -101.42(12) . . . . ?
B8 B4 B9 B10 -38.53(10) . . . . ?
B8 B7 B10 K1 -76.55(7) . . . 2_655 ?
B8 B7 B10 B5 100.46(12) . . . . ?
B8 B7 B10 B6 137.48(11) . . . . ?
B8 B7 B10 B9 36.78(10) . . . . ?
B8 B9 B10 K1 43.02(9) . . . 2_655 ?
B8 B9 B10 B5 -137.79(11) . . . . ?
B8 B9 B10 B6 -100.52(12) . . . . ?
B8 B9 B10 B7 -36.95(10) . . . . ?
B9 C2 C3 C4 179.43(10) . . . . ?
B9 C2 C3 B11 109.47(13) . . . . ?
B9 C2 C3 B14 -110.87(13) . . . . ?
B9 C2 C3 B15 36.07(17) . . . . ?
B9 C2 C3 B19 -37.37(17) . . . . ?
B9 C2 B1 K2 -155.31(9) . . . . ?
B9 C2 B1 C1 -103.62(11) . . . . ?
B9 C2 B1 B2 -64.40(14) . . . . ?
B9 C2 B1 B5 37.02(11) . . . . ?
B9 C2 B1 B6 -1.65(14) . . . . ?
B9 C2 B4 K1 -176.87(10) . . . . ?
B9 C2 B4 C1 141.18(11) . . . . ?
B9 C2 B4 B3 102.02(11) . . . . ?
B9 C2 B4 B8 38.97(10) . . . . ?
B9 C2 B5 B1 -141.84(11) . . . . ?
B9 C2 B5 B6 -102.81(11) . . . . ?
B9 C2 B5 B10 -39.97(10) . . . . ?
B9 B4 B8 B3 138.36(11) . . . . ?
B9 B4 B8 B7 101.19(12) . . . . ?
B9 B4 B8 B10 38.34(10) . . . . ?
B9 B5 B6 B1 -99.39(11) . . . . ?
B9 B5 B6 B2 -62.69(13) . . . . ?
B9 B5 B6 B7 0.61(14) . . . . ?
B9 B5 B6 B10 37.50(10) . . . . ?
B9 B5 B10 B6 -138.14(11) . . . . ?
B9 B5 B10 B7 -100.94(12) . . . . ?
B9 B5 B10 B8 -37.50(10) . . . . ?
B9 B8 B10 K1 -139.68(8) . . . 2_655 ?
B9 B8 B10 B5 37.74(10) . . . . ?
B9 B8 B10 B6 100.76(12) . . . . ?
B9 B8 B10 B7 138.74(11) . . . . ?
B10 B5 B6 B1 -136.89(11) . . . . ?
B10 B5 B6 B2 -100.19(12) . . . . ?
B10 B5 B6 B7 -36.88(10) . . . . ?
B10 B5 B9 C2 134.19(11) . . . . ?
B10 B5 B9 B4 100.74(12) . . . . ?
B10 B5 B9 B8 37.94(10) . . . . ?
B10 B6 B7 K1 42.40(10) . . . 2_655 ?
B10 B6 B7 B2 -137.56(11) . . . . ?
B10 B6 B7 B3 -101.33(12) . . . . ?
B10 B6 B7 B8 -38.15(10) . . . . ?
B10 B7 B8 K1 84.89(7) . . . 2_655 ?
B10 B7 B8 B3 -137.78(11) . . . . ?
B10 B7 B8 B4 -100.90(12) . . . . ?
B10 B7 B8 B9 -36.81(10) . . . . ?
B10 B8 B9 C2 -99.04(11) . . . . ?
B10 B8 B9 B4 -136.92(11) . . . . ?
B10 B8 B9 B5 -37.65(10) . . . . ?
B11 C3 C4 K2 85.46(9) . . . . ?
B11 C3 C4 B12 -39.89(10) . . . . ?
B11 C3 C4 B13 -103.72(11) . . . . ?
B11 C3 C4 B14 -144.21(11) . . . . ?
B11 C3 B14 C4 33.80(10) . . . . ?
B11 C3 B14 B13 -5.60(14) . . . . ?
B11 C3 B14 B18 -68.30(13) . . . . ?
B11 C3 B14 B19 -107.22(12) . . . . ?
B11 C3 B15 B16 38.98(10) . . . . ?
B11 C3 B15 B19 141.92(11) . . . . ?
B11 C3 B15 B20 102.20(12) . . . . ?
B11 C3 B19 B14 104.34(12) . . . . ?
B11 C3 B19 B15 -37.36(11) . . . . ?
B11 C3 B19 B18 65.10(14) . . . . ?
B11 C3 B19 B20 2.12(15) . . . . ?
B11 C4 B12 K2 172.23(11) . . . 3_666 ?
B11 C4 B12 B13 -139.46(11) . . . . ?
B11 C4 B12 B16 -37.99(10) . . . . ?
B11 C4 B12 B17 -101.64(12) . . . . ?
B11 C4 B13 K2 83.36(11) . . . 3_666 ?
B11 C4 B13 B12 37.10(11) . . . . ?
B11 C4 B13 B14 -102.57(11) . . . . ?
B11 C4 B13 B17 -0.81(15) . . . . ?
B11 C4 B13 B18 -64.55(14) . . . . ?
B11 C4 B14 C3 -32.38(10) . . . . ?
B11 C4 B14 B13 102.26(11) . . . . ?
B11 C4 B14 B18 64.59(13) . . . . ?
B11 C4 B14 B19 1.96(14) . . . . ?
B11 B12 B13 K2 -174.52(10) . . . 3_666 ?
B11 B12 B13 C4 -36.11(10) . . . . ?
B11 B12 B13 B14 -0.14(15) . . . . ?
B11 B12 B13 B17 101.88(12) . . . . ?
B11 B12 B13 B18 64.44(14) . . . . ?
B11 B12 B16 B15 -37.47(10) . . . . ?
B11 B12 B16 B17 -138.05(12) . . . . ?
B11 B12 B16 B20 -100.23(12) . . . . ?
B11 B12 B17 K2 178.61(11) . . . 3_666 ?
B11 B12 B17 B13 -100.46(12) . . . . ?
B11 B12 B17 B16 38.09(11) . . . . ?
B11 B12 B17 B18 -63.73(14) . . . . ?
B11 B12 B17 B20 -0.15(15) . . . . ?
B11 B15 B16 B12 36.63(10) . . . . ?
B11 B15 B16 B17 99.96(12) . . . . ?
B11 B15 B16 B20 136.87(11) . . . . ?
B11 B15 B19 C3 33.01(10) . . . . ?
B11 B15 B19 B14 -0.32(14) . . . . ?
B11 B15 B19 B18 -63.59(13) . . . . ?
B11 B15 B19 B20 -101.55(12) . . . . ?
B11 B15 B20 B16 -38.65(10) . . . . ?
B11 B15 B20 B17 -1.42(15) . . . . ?
B11 B15 B20 B18 62.02(14) . . . . ?
B11 B15 B20 B19 99.46(12) . . . . ?
B11 B16 B17 K2 -79.77(11) . . . 3_666 ?
B11 B16 B17 B12 -36.63(10) . . . . ?
B11 B16 B17 B13 -0.41(14) . . . . ?
B11 B16 B17 B18 62.56(14) . . . . ?
B11 B16 B17 B20 100.59(12) . . . . ?
B11 B16 B20 B15 38.58(10) . . . . ?
B11 B16 B20 B17 -99.78(12) . . . . ?
B11 B16 B20 B18 -62.02(14) . . . . ?
B11 B16 B20 B19 1.00(15) . . . . ?
B12 C4 B11 K2 -108.76(8) . . . . ?
B12 C4 B11 C3 135.12(11) . . . . ?
B12 C4 B11 B15 100.39(12) . . . . ?
B12 C4 B11 B16 37.73(10) . . . . ?
B12 C4 B13 K2 46.26(9) . . . 3_666 ?
B12 C4 B13 B14 -139.67(11) . . . . ?
B12 C4 B13 B17 -37.91(11) . . . . ?
B12 C4 B13 B18 -101.64(12) . . . . ?
B12 C4 B14 C3 -97.55(11) . . . . ?
B12 C4 B14 B13 37.09(11) . . . . ?
B12 C4 B14 B18 -0.58(14) . . . . ?
B12 C4 B14 B19 -63.21(13) . . . . ?
B12 B11 B15 C3 98.00(11) . . . . ?
B12 B11 B15 B16 -37.58(10) . . . . ?
B12 B11 B15 B19 64.55(13) . . . . ?
B12 B11 B15 B20 1.33(14) . . . . ?
B12 B11 B16 B15 138.13(12) . . . . ?
B12 B11 B16 B17 37.30(11) . . . . ?
B12 B11 B16 B20 99.95(12) . . . . ?
B12 B13 B14 C3 3.33(14) . . . . ?
B12 B13 B14 C4 -35.99(10) . . . . ?
B12 B13 B14 B18 101.97(12) . . . . ?
B12 B13 B14 B19 64.65(13) . . . . ?
B12 B13 B17 K2 78.34(7) . . . 3_666 ?
B12 B13 B17 B16 -36.68(11) . . . . ?
B12 B13 B17 B18 -138.48(12) . . . . ?
B12 B13 B17 B20 -100.18(12) . . . . ?
B12 B13 B18 B14 -100.72(12) . . . . ?
B12 B13 B18 B17 37.66(11) . . . . ?
B12 B13 B18 B19 -62.89(14) . . . . ?
B12 B13 B18 B20 -0.10(15) . . . . ?
B12 B16 B17 K2 -43.15(9) . . . 3_666 ?
B12 B16 B17 B13 36.22(10) . . . . ?
B12 B16 B17 B18 99.18(12) . . . . ?
B12 B16 B17 B20 137.22(12) . . . . ?
B12 B16 B20 B15 100.28(12) . . . . ?
B12 B16 B20 B17 -38.08(10) . . . . ?
B12 B16 B20 B18 -0.32(14) . . . . ?
B12 B16 B20 B19 62.70(14) . . . . ?
B12 B17 B18 B13 -36.26(10) . . . . ?
B12 B17 B18 B14 0.21(15) . . . . ?
B12 B17 B18 B19 64.05(14) . . . . ?
B12 B17 B18 B20 100.96(12) . . . . ?
B12 B17 B20 B15 0.98(15) . . . . ?
B12 B17 B20 B16 37.96(10) . . . . ?
B12 B17 B20 B18 -99.80(12) . . . . ?
B12 B17 B20 B19 -62.80(14) . . . . ?
B13 C4 B11 K2 -145.95(12) . . . . ?
B13 C4 B11 C3 97.93(11) . . . . ?
B13 C4 B11 B12 -37.19(11) . . . . ?
B13 C4 B11 B15 63.21(13) . . . . ?
B13 C4 B11 B16 0.55(14) . . . . ?
B13 C4 B12 K2 -48.31(9) . . . 3_666 ?
B13 C4 B12 B11 139.46(11) . . . . ?
B13 C4 B12 B16 101.47(12) . . . . ?
B13 C4 B12 B17 37.82(11) . . . . ?
B13 C4 B14 C3 -134.64(11) . . . . ?
B13 C4 B14 B18 -37.67(11) . . . . ?
B13 C4 B14 B19 -100.30(12) . . . . ?
B13 B12 B16 B11 100.49(12) . . . . ?
B13 B12 B16 B15 63.02(14) . . . . ?
B13 B12 B16 B17 -37.55(11) . . . . ?
B13 B12 B16 B20 0.26(14) . . . . ?
B13 B12 B17 K2 -80.93(8) . . . 3_666 ?
B13 B12 B17 B16 138.55(12) . . . . ?
B13 B12 B17 B18 36.73(11) . . . . ?
B13 B12 B17 B20 100.31(12) . . . . ?
B13 B14 B18 B17 -37.05(11) . . . . ?
B13 B14 B18 B19 -137.79(12) . . . . ?
B13 B14 B18 B20 -99.72(12) . . . . ?
B13 B14 B19 C3 -97.31(11) . . . . ?
B13 B14 B19 B15 -63.68(13) . . . . ?
B13 B14 B19 B18 37.77(11) . . . . ?
B13 B14 B19 B20 -0.84(14) . . . . ?
B13 B17 B18 B14 36.48(10) . . . . ?
B13 B17 B18 B19 100.31(12) . . . . ?
B13 B17 B18 B20 137.22(11) . . . . ?
B13 B17 B20 B15 62.80(14) . . . . ?
B13 B17 B20 B16 99.79(12) . . . . ?
B13 B17 B20 B18 -37.98(10) . . . . ?
B13 B17 B20 B19 -0.97(15) . . . . ?
B13 B18 B19 C3 1.24(14) . . . . ?
B13 B18 B19 B14 -37.00(10) . . . . ?
B13 B18 B19 B15 62.61(14) . . . . ?
B13 B18 B19 B20 100.10(12) . . . . ?
B13 B18 B20 B15 -62.63(14) . . . . ?
B13 B18 B20 B16 0.26(14) . . . . ?
B13 B18 B20 B17 38.03(10) . . . . ?
B13 B18 B20 B19 -100.39(12) . . . . ?
B14 C3 C4 K2 -130.34(10) . . . . ?
B14 C3 C4 B11 144.21(11) . . . . ?
B14 C3 C4 B12 104.32(11) . . . . ?
B14 C3 C4 B13 40.49(10) . . . . ?
B14 C3 B11 K2 -78.38(9) . . . . ?
B14 C3 B11 C4 -33.71(10) . . . . ?
B14 C3 B11 B12 5.54(14) . . . . ?
B14 C3 B11 B15 107.11(12) . . . . ?
B14 C3 B11 B16 68.55(13) . . . . ?
B14 C3 B15 B11 -104.35(12) . . . . ?
B14 C3 B15 B16 -65.37(14) . . . . ?
B14 C3 B15 B19 37.56(11) . . . . ?
B14 C3 B15 B20 -2.15(15) . . . . ?
B14 C3 B19 B15 -141.70(11) . . . . ?
B14 C3 B19 B18 -39.24(10) . . . . ?
B14 C3 B19 B20 -102.21(12) . . . . ?
B14 C4 B11 K2 148.67(11) . . . . ?
B14 C4 B11 C3 32.56(10) . . . . ?
B14 C4 B11 B12 -102.56(11) . . . . ?
B14 C4 B11 B15 -2.17(14) . . . . ?
B14 C4 B11 B16 -64.83(13) . . . . ?
B14 C4 B12 K2 -85.41(11) . . . 3_666 ?
B14 C4 B12 B11 102.35(11) . . . . ?
B14 C4 B12 B13 -37.11(11) . . . . ?
B14 C4 B12 B16 64.37(13) . . . . ?
B14 C4 B12 B17 0.72(14) . . . . ?
B14 C4 B13 K2 -174.07(11) . . . 3_666 ?
B14 C4 B13 B12 139.67(11) . . . . ?
B14 C4 B13 B17 101.77(12) . . . . ?
B14 C4 B13 B18 38.03(11) . . . . ?
B14 B13 B17 K2 178.98(10) . . . 3_666 ?
B14 B13 B17 B12 100.64(12) . . . . ?
B14 B13 B17 B16 63.95(14) . . . . ?
B14 B13 B17 B18 -37.85(11) . . . . ?
B14 B13 B17 B20 0.46(15) . . . . ?
B14 B13 B18 B17 138.38(12) . . . . ?
B14 B13 B18 B19 37.83(11) . . . . ?
B14 B13 B18 B20 100.62(12) . . . . ?
B14 B18 B19 C3 38.24(10) . . . . ?
B14 B18 B19 B15 99.61(12) . . . . ?
B14 B18 B19 B20 137.10(12) . . . . ?
B14 B18 B20 B15 -0.74(15) . . . . ?
B14 B18 B20 B16 62.15(14) . . . . ?
B14 B18 B20 B17 99.92(12) . . . . ?
B14 B18 B20 B19 -38.50(11) . . . . ?
B14 B19 B20 B15 -99.59(12) . . . . ?
B14 B19 B20 B16 -62.38(14) . . . . ?
B14 B19 B20 B17 1.12(15) . . . . ?
B14 B19 B20 B18 38.31(10) . . . . ?
B15 C3 C4 K2 123.31(9) . . . . ?
B15 C3 C4 B11 37.86(11) . . . . ?
B15 C3 C4 B12 -2.03(14) . . . . ?
B15 C3 C4 B13 -65.86(13) . . . . ?
B15 C3 C4 B14 -106.35(12) . . . . ?
B15 C3 B11 K2 174.51(8) . . . . ?
B15 C3 B11 C4 -140.82(11) . . . . ?
B15 C3 B11 B12 -101.57(12) . . . . ?
B15 C3 B11 B16 -38.56(10) . . . . ?
B15 C3 B14 C4 103.79(12) . . . . ?
B15 C3 B14 B13 64.39(14) . . . . ?
B15 C3 B14 B18 1.69(15) . . . . ?
B15 C3 B14 B19 -37.23(11) . . . . ?
B15 C3 B19 B14 141.70(11) . . . . ?
B15 C3 B19 B18 102.46(12) . . . . ?
B15 C3 B19 B20 39.48(10) . . . . ?
B15 B11 B12 C4 -101.00(11) . . . . ?
B15 B11 B12 B13 -64.97(13) . . . . ?
B15 B11 B12 B16 37.03(10) . . . . ?
B15 B11 B12 B17 -0.72(14) . . . . ?
B15 B11 B16 B12 -138.13(12) . . . . ?
B15 B11 B16 B17 -100.83(12) . . . . ?
B15 B11 B16 B20 -38.19(10) . . . . ?
B15 B16 B17 K2 -143.42(9) . . . 3_666 ?
B15 B16 B17 B12 -100.28(12) . . . . ?
B15 B16 B17 B13 -64.06(14) . . . . ?
B15 B16 B17 B18 -1.09(15) . . . . ?
B15 B16 B17 B20 36.95(10) . . . . ?
B15 B16 B20 B17 -138.35(12) . . . . ?
B15 B16 B20 B18 -100.60(12) . . . . ?
B15 B16 B20 B19 -37.58(11) . . . . ?
B15 B19 B20 B16 37.21(11) . . . . ?
B15 B19 B20 B17 100.71(12) . . . . ?
B15 B19 B20 B18 137.89(12) . . . . ?
B16 B11 B12 C4 -138.04(11) . . . . ?
B16 B11 B12 B13 -102.01(12) . . . . ?
B16 B11 B12 B17 -37.76(11) . . . . ?
B16 B11 B15 C3 135.58(11) . . . . ?
B16 B11 B15 B19 102.13(12) . . . . ?
B16 B11 B15 B20 38.91(11) . . . . ?
B16 B12 B13 K2 120.94(10) . . . 3_666 ?
B16 B12 B13 C4 -100.64(11) . . . . ?
B16 B12 B13 B14 -64.68(14) . . . . ?
B16 B12 B13 B17 37.34(11) . . . . ?
B16 B12 B13 B18 -0.10(15) . . . . ?
B16 B12 B17 K2 140.53(8) . . . 3_666 ?
B16 B12 B17 B13 -138.55(12) . . . . ?
B16 B12 B17 B18 -101.82(12) . . . . ?
B16 B12 B17 B20 -38.24(11) . . . . ?
B16 B15 B19 C3 96.59(11) . . . . ?
B16 B15 B19 B14 63.27(13) . . . . ?
B16 B15 B19 B18 -0.01(14) . . . . ?
B16 B15 B19 B20 -37.96(11) . . . . ?
B16 B15 B20 B17 37.23(11) . . . . ?
B16 B15 B20 B18 100.67(12) . . . . ?
B16 B15 B20 B19 138.11(12) . . . . ?
B16 B17 B18 B13 -99.22(12) . . . . ?
B16 B17 B18 B14 -62.75(14) . . . . ?
B16 B17 B18 B19 1.09(15) . . . . ?
B16 B17 B18 B20 37.99(11) . . . . ?
B16 B17 B20 B15 -36.98(11) . . . . ?
B16 B17 B20 B18 -137.76(11) . . . . ?
B16 B17 B20 B19 -100.76(12) . . . . ?
B17 B12 B13 K2 83.60(8) . . . 3_666 ?
B17 B12 B13 C4 -137.99(11) . . . . ?
B17 B12 B13 B14 -102.02(12) . . . . ?
B17 B12 B13 B18 -37.44(11) . . . . ?
B17 B12 B16 B11 138.05(12) . . . . ?
B17 B12 B16 B15 100.58(12) . . . . ?
B17 B12 B16 B20 37.82(10) . . . . ?
B17 B13 B14 C3 -61.08(13) . . . . ?
B17 B13 B14 C4 -100.40(12) . . . . ?
B17 B13 B14 B18 37.55(11) . . . . ?
B17 B13 B14 B19 0.23(14) . . . . ?
B17 B13 B18 B14 -138.38(12) . . . . ?
B17 B13 B18 B19 -100.55(12) . . . . ?
B17 B13 B18 B20 -37.76(11) . . . . ?
B17 B16 B20 B15 138.35(12) . . . . ?
B17 B16 B20 B18 37.75(11) . . . . ?
B17 B16 B20 B19 100.77(12) . . . . ?
B17 B18 B19 C3 -62.03(13) . . . . ?
B17 B18 B19 B14 -100.27(12) . . . . ?
B17 B18 B19 B15 -0.66(14) . . . . ?
B17 B18 B19 B20 36.83(11) . . . . ?
B17 B18 B20 B15 -100.66(12) . . . . ?
B17 B18 B20 B16 -37.76(10) . . . . ?
B17 B18 B20 B19 -138.42(12) . . . . ?
B18 B13 B14 C3 -98.63(11) . . . . ?
B18 B13 B14 C4 -137.95(11) . . . . ?
B18 B13 B14 B19 -37.32(10) . . . . ?
B18 B13 B17 K2 -143.18(8) . . . 3_666 ?
B18 B13 B17 B12 138.48(12) . . . . ?
B18 B13 B17 B16 101.80(12) . . . . ?
B18 B13 B17 B20 38.30(11) . . . . ?
B18 B14 B19 C3 -135.08(11) . . . . ?
B18 B14 B19 B15 -101.45(12) . . . . ?
B18 B14 B19 B20 -38.60(11) . . . . ?
B18 B17 B20 B15 100.78(12) . . . . ?
B18 B17 B20 B16 137.76(11) . . . . ?
B18 B17 B20 B19 37.00(11) . . . . ?
B18 B19 B20 B15 -137.89(12) . . . . ?
B18 B19 B20 B16 -100.69(12) . . . . ?
B18 B19 B20 B17 -37.19(11) . . . . ?
B19 C3 C4 K2 -168.00(8) . . . . ?
B19 C3 C4 B11 106.54(12) . . . . ?
B19 C3 C4 B12 66.65(13) . . . . ?
B19 C3 C4 B13 2.82(14) . . . . ?
B19 C3 C4 B14 -37.67(11) . . . . ?
B19 C3 B11 K2 -148.44(9) . . . . ?
B19 C3 B11 C4 -103.77(12) . . . . ?
B19 C3 B11 B12 -64.52(14) . . . . ?
B19 C3 B11 B15 37.05(11) . . . . ?
B19 C3 B11 B16 -1.51(15) . . . . ?
B19 C3 B14 C4 141.02(11) . . . . ?
B19 C3 B14 B13 101.62(11) . . . . ?
B19 C3 B14 B18 38.92(10) . . . . ?
B19 C3 B15 B11 -141.92(11) . . . . ?
B19 C3 B15 B16 -102.94(12) . . . . ?
B19 C3 B15 B20 -39.72(10) . . . . ?
B19 B14 B18 B13 137.79(12) . . . . ?
B19 B14 B18 B17 100.73(12) . . . . ?
B19 B14 B18 B20 38.07(11) . . . . ?
B19 B15 B16 B11 -99.28(11) . . . . ?
B19 B15 B16 B12 -62.65(14) . . . . ?
B19 B15 B16 B17 0.68(14) . . . . ?
B19 B15 B16 B20 37.59(10) . . . . ?
B19 B15 B20 B16 -138.11(12) . . . . ?
B19 B15 B20 B17 -100.88(12) . . . . ?
B19 B15 B20 B18 -37.44(11) . . . . ?
B19 B18 B20 B15 37.76(11) . . . . ?
B19 B18 B20 B16 100.65(12) . . . . ?
B19 B18 B20 B17 138.42(12) . . . . ?
B20 B15 B16 B11 -136.87(11) . . . . ?
B20 B15 B16 B12 -100.24(12) . . . . ?
B20 B15 B16 B17 -36.91(11) . . . . ?
B20 B15 B19 C3 134.55(11) . . . . ?
B20 B15 B19 B14 101.23(12) . . . . ?
B20 B15 B19 B18 37.95(11) . . . . ?
B20 B16 B17 K2 179.63(11) . . . 3_666 ?
B20 B16 B17 B12 -137.22(12) . . . . ?
B20 B16 B17 B13 -101.00(12) . . . . ?
B20 B16 B17 B18 -38.04(11) . . . . ?
B20 B17 B18 B13 -137.22(11) . . . . ?
B20 B17 B18 B14 -100.74(12) . . . . ?
B20 B17 B18 B19 -36.91(10) . . . . ?
B20 B18 B19 C3 -98.86(11) . . . . ?
B20 B18 B19 B14 -137.10(12) . . . . ?
B20 B18 B19 B15 -37.49(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cj121
_database_code_depnum_ccdc_archive 'CCDC 2078645'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H32 K O8), C4 H20 B20, 4(C4 H8 O)'
_chemical_formula_sum            'C52 H116 B20 K2 O20'
_chemical_formula_weight         1355.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3462(4)
_cell_length_b                   13.3115(4)
_cell_length_c                   13.4954(4)
_cell_angle_alpha                103.5080(10)
_cell_angle_beta                 109.0800(10)
_cell_angle_gamma                96.6940(10)
_cell_volume                     1831.27(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.163
_cell_measurement_theta_min      2.555
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0764 before and 0.0525 after correction. 
The Ratio of minimum to maximum transmission is 0.9307. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            99767
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.220
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9476
_reflns_number_total             10684
_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       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0168(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10684
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.055
_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)+(0.0715P)²+0.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O1S-C1S = O1S-C4S = O2S-C5S = O2S-C8S = O3S-C9S = O3S-C12S
 1.44 with sigma of 0.02
 C16S-O4S = C16S-C15S = C17S-C18S = C17S-O5S = O6S-C21S = O6S-C24S
 1.44 with sigma of 0.02
 C12S-C11S = C11S-C10S = C9S-C10S = C6S-C5S = C7S-C6S = C8S-C7S = C2S-C1S =
 C3S-C2S = C4S-C3S
 0.015 with sigma of 1.49
 C15S-C16S = C19S-C18S = C20S-C19S = C17S-C18S = C22S-C21S = C23S-C22S
 0.015 with sigma of 1.49
 C14S-C15S = C13S-C14S = C23S-C24S
 1.49 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C23B) = Uanis(O22A)
Uanis(O21A) = Uanis(C21B)
Uanis(C28B) = Uanis(C27A)
Uanis(C26B) = Uanis(C25A)
Uanis(O24A) = Uanis(C27B)
Uanis(C24A) = Uanis(C25B)
Uanis(O21B) = Uanis(C28A)
Uanis(C24B) = Uanis(C23A)
Uanis(O23B) = Uanis(C24A)
Uanis(O22B) = Uanis(O22A)
Uanis(O24B) = Uanis(O24A)
Uanis(C21A) = Uanis(C22B)
Uiso(C14S) = Uiso(C20S)
Uiso(C22S) = Uiso(C16S)
4. Same fragment restrains
{O11, O12, O13, O14, C11, C12, C13, C14, C15, C16, C17, C18} sigma for 1-2:
0.02, 1-3: 0.04
as
{O21A, O22A, O23A, O24A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A}
{O11, O12, O13, O14, C11, C12, C13, C14, C15, C16, C17, C18} sigma for 1-2:
0.02, 1-3: 0.04
as
{O21B, O22B, O23B, O24B, C21B, C22B, C23B, C24B, C25B, C26B, C27B, C28B}
5. Others
 1*[Sof(O1S)+Sof(C1S)+Sof(H1SA)+Sof(H1SB)+Sof(C2S)+Sof(H2SA)+Sof(H2SB)+
 Sof(C3S)+Sof(H3SA)+Sof(H3SB)+Sof(C4S)+Sof(H4SA)+Sof(H4SB)]+1*[Sof(O2S)+
 Sof(C5S)+Sof(H5SA)+Sof(H5SB)+Sof(C6S)+Sof(H6SA)+Sof(H6SB)+Sof(C7S)+Sof(H7SA)+
 Sof(H7SB)+Sof(C8S)+Sof(H8SA)+Sof(H8SB)]+1*[Sof(O3S)+Sof(C9S)+Sof(H9SA)+
 Sof(H9SB)+Sof(C10S)+Sof(H10A)+Sof(H10B)+Sof(C11S)+Sof(H11C)+Sof(H11D)+
 Sof(C12S)+Sof(H12C)+Sof(H12D)]=1 with esd of 0.00001
 1*[Sof(O4S)+Sof(C13S)+Sof(H13C)+Sof(H13D)+Sof(C14S)+Sof(H14C)+Sof(H14D)+
 Sof(C15S)+Sof(H15C)+Sof(H15D)+Sof(C16S)+Sof(H16C)+Sof(H16D)]+1*[Sof(O5S)+
 Sof(C17S)+Sof(H17C)+Sof(H17D)+Sof(C18S)+Sof(H18C)+Sof(H18D)+Sof(C19S)+
 Sof(H19A)+Sof(H19B)+Sof(C20S)+Sof(H20A)+Sof(H20B)]+1*[Sof(O6S)+Sof(C21S)+
 Sof(H21E)+Sof(H21F)+Sof(C22S)+Sof(H22E)+Sof(H22F)+Sof(C23S)+Sof(H23E)+
 Sof(H23F)+Sof(C24S)+Sof(H24E)+Sof(H24F)]=1 with esd of 0.00001
 Sof(O21B)=Sof(O22B)=Sof(O23B)=Sof(O24B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=
 Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(O21A)=Sof(O22A)=Sof(O23A)=Sof(O24A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=
 Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(2)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(3)
 Sof(O3S)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(C11S)=
 Sof(H11C)=Sof(H11D)=Sof(C12S)=Sof(H12C)=Sof(H12D)=FVAR(4)
 Sof(O4S)=Sof(C13S)=Sof(H13C)=Sof(H13D)=Sof(C14S)=Sof(H14C)=Sof(H14D)=
 Sof(C15S)=Sof(H15C)=Sof(H15D)=Sof(C16S)=Sof(H16C)=Sof(H16D)=FVAR(5)
 Sof(O5S)=Sof(C17S)=Sof(H17C)=Sof(H17D)=Sof(C18S)=Sof(H18C)=Sof(H18D)=
 Sof(C19S)=Sof(H19A)=Sof(H19B)=Sof(C20S)=Sof(H20A)=Sof(H20B)=FVAR(6)
 Sof(O6S)=Sof(C21S)=Sof(H21E)=Sof(H21F)=Sof(C22S)=Sof(H22E)=Sof(H22F)=
 Sof(C23S)=Sof(H23E)=Sof(H23F)=Sof(C24S)=Sof(H24E)=Sof(H24F)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C21A(H21A,H21B),
 C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,
 H26B), C27A(H27A,H27B), C28A(H28A,H28B), C21B(H21C,H21D), C22B(H22C,H22D),
 C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,
 H27D), C28B(H28C,H28D), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB),
 C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB),
  C9S(H9SA,H9SB), C10S(H10A,H10B), C11S(H11C,H11D), C12S(H12C,H12D), C13S(H13C,
 H13D), C14S(H14C,H14D), C15S(H15C,H15D), C16S(H16C,H16D), C17S(H17C,H17D),
 C18S(H18C,H18D), C19S(H19A,H19B), C20S(H20A,H20B), C21S(H21E,H21F), C22S(H22E,
 H22F), C23S(H23E,H23F), C24S(H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.19238(2) 0.24616(2) 0.42606(2) 0.02328(8) Uani 1 1 d . . . . .
O11 O 0.41281(10) 0.16416(8) 0.49088(8) 0.0309(2) Uani 1 1 d D . . . .
O12 O 0.25126(9) 0.17204(8) 0.61274(8) 0.02742(19) Uani 1 1 d D . . . .
O13 O 0.25839(9) 0.38889(7) 0.62982(8) 0.02747(19) Uani 1 1 d D . . . .
O14 O 0.42412(9) 0.38160(8) 0.50928(8) 0.0294(2) Uani 1 1 d D . . . .
C11 C 0.40214(16) 0.09324(13) 0.55365(15) 0.0389(3) Uani 1 1 d D . . . .
H11A H 0.483377 0.069284 0.578484 0.047 Uiso 1 1 calc R . . . .
H11B H 0.334126 0.030324 0.506705 0.047 Uiso 1 1 calc R . . . .
C12 C 0.37179(15) 0.14405(14) 0.65172(13) 0.0385(3) Uani 1 1 d D . . . .
H12A H 0.368459 0.094133 0.695302 0.046 Uiso 1 1 calc R . . . .
H12B H 0.438365 0.207803 0.698927 0.046 Uiso 1 1 calc R . . . .
C13 C 0.22298(13) 0.24211(13) 0.69554(11) 0.0320(3) Uani 1 1 d D . . . .
H13A H 0.245838 0.217547 0.761871 0.038 Uiso 1 1 calc R . . . .
H13B H 0.130099 0.239734 0.669423 0.038 Uiso 1 1 calc R . . . .
C14 C 0.29330(14) 0.35455(13) 0.72540(11) 0.0350(3) Uani 1 1 d D . . . .
H14A H 0.270618 0.400307 0.782613 0.042 Uiso 1 1 calc R . . . .
H14B H 0.386500 0.358699 0.754425 0.042 Uiso 1 1 calc R . . . .
C15 C 0.34659(15) 0.47813(11) 0.63552(15) 0.0394(4) Uani 1 1 d D . . . .
H15A H 0.372157 0.530653 0.708137 0.047 Uiso 1 1 calc R . . . .
H15B H 0.303636 0.511594 0.579208 0.047 Uiso 1 1 calc R . . . .
C16 C 0.46456(14) 0.44904(11) 0.61817(13) 0.0342(3) Uani 1 1 d D . . . .
H16A H 0.525869 0.513296 0.628113 0.041 Uiso 1 1 calc R . . . .
H16B H 0.506606 0.412091 0.671339 0.041 Uiso 1 1 calc R . . . .
C17 C 0.51826(14) 0.32731(12) 0.48722(13) 0.0342(3) Uani 1 1 d D . . . .
H17A H 0.601266 0.377918 0.517297 0.041 Uiso 1 1 calc R . . . .
H17B H 0.494582 0.300567 0.406935 0.041 Uiso 1 1 calc R . . . .
C18 C 0.53310(14) 0.23674(13) 0.53501(15) 0.0379(3) Uani 1 1 d D . . . .
H18A H 0.598229 0.201143 0.516494 0.045 Uiso 1 1 calc R . . . .
H18B H 0.561176 0.262641 0.615771 0.045 Uiso 1 1 calc R . . . .
O21A O 0.01005(10) 0.07390(9) 0.29757(9) 0.0275(2) Uani 0.9127(11) 1 d D . P A
1
O22A O -0.03622(10) 0.22149(10) 0.46371(9) 0.0315(2) Uani 0.9127(11) 1 d D . P
A 1
O23A O 0.02345(10) 0.38655(9) 0.37452(9) 0.0322(2) Uani 0.9127(11) 1 d D . P A
1
O24A O 0.06442(9) 0.23776(9) 0.20800(8) 0.0279(2) Uani 0.9127(11) 1 d D . P A 1
C21A C -0.0655(2) 0.04477(17) 0.35659(18) 0.0357(5) Uani 0.9127(11) 1 d D . P A
1
H21A H -0.010230 0.029962 0.423047 0.043 Uiso 0.9127(11) 1 calc R . P A 1
H21B H -0.129841 -0.020618 0.310414 0.043 Uiso 0.9127(11) 1 calc R . P A 1
C22A C -0.13321(14) 0.13269(16) 0.38992(13) 0.0379(4) Uani 0.9127(11) 1 d D . P
A 1
H22A H -0.185194 0.151191 0.324646 0.045 Uiso 0.9127(11) 1 calc R . P A 1
H22B H -0.190055 0.109340 0.426059 0.045 Uiso 0.9127(11) 1 calc R . P A 1
C23A C -0.0780(4) 0.3172(2) 0.4805(3) 0.0390(4) Uani 0.9127(11) 1 d D . P A 1
H23A H -0.015099 0.368300 0.548441 0.047 Uiso 0.9127(11) 1 calc R . P A 1
H23B H -0.159988 0.304740 0.491374 0.047 Uiso 0.9127(11) 1 calc R . P A 1
C24A C -0.09583(16) 0.36573(17) 0.38706(17) 0.0421(4) Uani 0.9127(11) 1 d D . P
A 1
H24A H -0.160050 0.316477 0.318590 0.051 Uiso 0.9127(11) 1 calc R . P A 1
H24B H -0.126264 0.432206 0.403207 0.051 Uiso 0.9127(11) 1 calc R . P A 1
C25A C 0.0101(4) 0.4004(2) 0.2708(3) 0.0365(3) Uani 0.9127(11) 1 d D . P A 1
H25A H 0.092779 0.438382 0.274935 0.044 Uiso 0.9127(11) 1 calc R . P A 1
H25B H -0.053212 0.444873 0.252268 0.044 Uiso 0.9127(11) 1 calc R . P A 1
C26A C -0.03177(16) 0.29708(14) 0.18070(13) 0.0350(3) Uani 0.9127(11) 1 d D . P
A 1
H26A H -0.114448 0.257864 0.175170 0.042 Uiso 0.9127(11) 1 calc R . P A 1
H26B H -0.041941 0.310326 0.109455 0.042 Uiso 0.9127(11) 1 calc R . P A 1
C27A C 0.02678(15) 0.12988(15) 0.14661(15) 0.0267(4) Uani 0.9127(11) 1 d D . P
A 1
H27A H 0.103742 0.099792 0.152565 0.032 Uiso 0.9127(11) 1 calc R . P A 1
H27B H -0.018428 0.124086 0.068471 0.032 Uiso 0.9127(11) 1 calc R . P A 1
C28A C -0.06012(12) 0.06582(11) 0.18559(11) 0.0262(3) Uani 0.9127(11) 1 d D . P
A 1
H28A H -0.138292 0.094190 0.179192 0.031 Uiso 0.9127(11) 1 calc R . P A 1
H28B H -0.085291 -0.009003 0.140584 0.031 Uiso 0.9127(11) 1 calc R . P A 1
O21B O 0.0444(9) 0.0979(8) 0.2406(8) 0.0262(3) Uani 0.0873(11) 1 d D . P A 2
O22B O -0.0279(10) 0.1424(9) 0.4308(9) 0.0315(2) Uani 0.0873(11) 1 d D . P A 2
O23B O -0.0090(11) 0.3560(10) 0.4318(10) 0.0421(4) Uani 0.0873(11) 1 d D . P A
2
O24B O 0.0591(9) 0.3103(8) 0.2443(8) 0.0279(2) Uani 0.0873(11) 1 d D . P A 2
C21B C 0.0147(15) 0.0307(11) 0.2901(13) 0.0275(2) Uani 0.0873(11) 1 d D . P A 2
H21C H 0.094534 0.026912 0.346458 0.033 Uiso 0.0873(11) 1 calc R . P A 2
H21D H -0.018649 -0.039856 0.235515 0.033 Uiso 0.0873(11) 1 calc R . P A 2
C22B C -0.079(3) 0.0506(15) 0.344(2) 0.0357(5) Uani 0.0873(11) 1 d D . P A 2
H22C H -0.158851 0.058029 0.290329 0.043 Uiso 0.0873(11) 1 calc R . P A 2
H22D H -0.099146 -0.009789 0.370838 0.043 Uiso 0.0873(11) 1 calc R . P A 2
C23B C -0.1294(13) 0.1960(13) 0.4246(13) 0.0315(2) Uani 0.0873(11) 1 d D . P A
2
H23C H -0.185008 0.164158 0.457432 0.038 Uiso 0.0873(11) 1 calc R . P A 2
H23D H -0.181104 0.185274 0.346598 0.038 Uiso 0.0873(11) 1 calc R . P A 2
C24B C -0.087(4) 0.3132(16) 0.482(3) 0.0390(4) Uani 0.0873(11) 1 d D . P A 2
H24C H -0.161456 0.346543 0.474226 0.047 Uiso 0.0873(11) 1 calc R . P A 2
H24D H -0.037630 0.325878 0.560903 0.047 Uiso 0.0873(11) 1 calc R . P A 2
C25B C -0.0768(16) 0.3794(18) 0.3342(14) 0.0421(4) Uani 0.0873(11) 1 d D . P A
2
H25C H -0.112837 0.442286 0.352925 0.051 Uiso 0.0873(11) 1 calc R . P A 2
H25D H -0.148684 0.319340 0.287273 0.051 Uiso 0.0873(11) 1 calc R . P A 2
C26B C 0.007(4) 0.401(2) 0.271(3) 0.0365(3) Uani 0.0873(11) 1 d D . P A 2
H26C H -0.044561 0.415160 0.202575 0.044 Uiso 0.0873(11) 1 calc R . P A 2
H26D H 0.076224 0.463069 0.315155 0.044 Uiso 0.0873(11) 1 calc R . P A 2
C27B C -0.0271(13) 0.2281(10) 0.1521(11) 0.0279(2) Uani 0.0873(11) 1 d D . P A
2
H27C H -0.029907 0.247631 0.084996 0.034 Uiso 0.0873(11) 1 calc R . P A 2
H27D H -0.113412 0.224235 0.155149 0.034 Uiso 0.0873(11) 1 calc R . P A 2
C28B C 0.003(3) 0.1198(15) 0.1415(16) 0.0267(4) Uani 0.0873(11) 1 d D . P A 2
H28C H -0.074058 0.066257 0.090663 0.032 Uiso 0.0873(11) 1 calc R . P A 2
H28D H 0.070083 0.114666 0.109481 0.032 Uiso 0.0873(11) 1 calc R . P A 2
C1 C 0.61274(10) 0.14438(8) 0.12517(8) 0.01653(19) Uani 1 1 d . . . . .
C2 C 0.48560(9) 0.05242(8) 0.02605(8) 0.01433(18) Uani 1 1 d . . . . .
B1 B 0.49845(11) 0.07821(10) 0.15890(9) 0.0170(2) Uani 1 1 d . . . . .
H1 H 0.5209(16) 0.0224(13) 0.2049(14) 0.026(4) Uiso 1 1 d . . . . .
B2 B 0.55285(11) 0.21492(10) 0.21551(10) 0.0190(2) Uani 1 1 d . . . . .
H2 H 0.6161(16) 0.2448(13) 0.3003(13) 0.022(4) Uiso 1 1 d . . . . .
B3 B 0.58104(12) 0.26640(10) 0.11630(10) 0.0196(2) Uani 1 1 d . . . . .
H3 H 0.6650(17) 0.3304(14) 0.1375(15) 0.028(4) Uiso 1 1 d . . . . .
B4 B 0.54351(11) 0.16131(9) -0.00221(10) 0.0175(2) Uani 1 1 d . . . . .
H4 H 0.5954(17) 0.1553(14) -0.0572(15) 0.029(4) Uiso 1 1 d . . . . .
B5 B 0.34653(11) 0.05523(10) 0.05020(10) 0.0174(2) Uani 1 1 d . . . . .
H5 H 0.2788(17) -0.0173(14) 0.0247(14) 0.027(4) Uiso 1 1 d . . . . .
B6 B 0.38740(12) 0.16051(11) 0.17127(10) 0.0204(2) Uani 1 1 d . . . . .
H6 H 0.3414(17) 0.1567(14) 0.2293(14) 0.028(4) Uiso 1 1 d . . . . .
B7 B 0.43871(12) 0.27916(11) 0.14370(11) 0.0221(2) Uani 1 1 d . . . . .
H7 H 0.4237(18) 0.3563(15) 0.1856(15) 0.033(5) Uiso 1 1 d . . . . .
B8 B 0.43349(12) 0.24580(10) 0.00618(11) 0.0210(2) Uani 1 1 d . . . . .
H8 H 0.4151(17) 0.2991(14) -0.0444(14) 0.028(4) Uiso 1 1 d . . . . .
B9 B 0.37525(11) 0.10777(10) -0.05143(10) 0.0176(2) Uani 1 1 d . . . . .
H9 H 0.3290(16) 0.0664(13) -0.1353(14) 0.024(4) Uiso 1 1 d . . . . .
B10 B 0.31228(12) 0.17977(10) 0.04031(10) 0.0206(2) Uani 1 1 d . . . . .
H10 H 0.2152(18) 0.1895(15) 0.0100(16) 0.035(5) Uiso 1 1 d . . . . .
O1S O 0.2570(4) 0.8619(3) 0.3350(3) 0.0448(9) Uiso 0.364(3) 1 d D . P B 1
C1S C 0.2497(5) 0.9255(5) 0.2669(4) 0.0393(10) Uiso 0.364(3) 1 d D . P B 1
H1SA H 0.333371 0.943429 0.260234 0.047 Uiso 0.364(3) 1 calc R . P B 1
H1SB H 0.226307 0.992014 0.297504 0.047 Uiso 0.364(3) 1 calc R . P B 1
C2S C 0.1531(5) 0.8687(4) 0.1595(4) 0.0261(11) Uiso 0.364(3) 1 d D . P B 1
H2SA H 0.193850 0.838119 0.108164 0.031 Uiso 0.364(3) 1 calc R . P B 1
H2SB H 0.101420 0.916868 0.128819 0.031 Uiso 0.364(3) 1 calc R . P B 1
C3S C 0.0666(5) 0.7781(5) 0.1778(4) 0.0372(11) Uiso 0.364(3) 1 d D . P B 1
H3SA H 0.081243 0.707043 0.149160 0.045 Uiso 0.364(3) 1 calc R . P B 1
H3SB H -0.025352 0.778769 0.147530 0.045 Uiso 0.364(3) 1 calc R . P B 1
C4S C 0.1285(7) 0.8223(8) 0.3138(6) 0.0547(17) Uiso 0.364(3) 1 d D . P B 1
H4SA H 0.087731 0.878525 0.341730 0.066 Uiso 0.364(3) 1 calc R . P B 1
H4SB H 0.119221 0.764357 0.347035 0.066 Uiso 0.364(3) 1 calc R . P B 1
O2S O 0.2253(3) 0.8848(3) 0.3490(3) 0.0433(7) Uiso 0.428(3) 1 d D . P C 2
C5S C 0.2648(5) 0.8920(5) 0.2543(4) 0.0492(11) Uiso 0.428(3) 1 d D . P C 2
H5SA H 0.329232 0.849039 0.248772 0.059 Uiso 0.428(3) 1 calc R . P C 2
H5SB H 0.300012 0.966129 0.261612 0.059 Uiso 0.428(3) 1 calc R . P C 2
C6S C 0.1361(6) 0.8464(5) 0.1522(5) 0.0455(16) Uiso 0.428(3) 1 d D . P C 2
H6SA H 0.104627 0.902786 0.121062 0.055 Uiso 0.428(3) 1 calc R . P C 2
H6SB H 0.146411 0.790724 0.094409 0.055 Uiso 0.428(3) 1 calc R . P C 2
C7S C 0.0513(5) 0.8031(4) 0.1995(4) 0.0421(10) Uiso 0.428(3) 1 d D . P C 2
H7SA H -0.005981 0.736054 0.148117 0.051 Uiso 0.428(3) 1 calc R . P C 2
H7SB H -0.001270 0.853655 0.217531 0.051 Uiso 0.428(3) 1 calc R . P C 2
C8S C 0.1374(4) 0.7846(3) 0.3005(3) 0.0330(8) Uiso 0.428(3) 1 d D . P C 2
H8SA H 0.091262 0.769917 0.348040 0.040 Uiso 0.428(3) 1 calc R . P C 2
H8SB H 0.180602 0.726107 0.283150 0.040 Uiso 0.428(3) 1 calc R . P C 2
O3S O 0.0816(6) 0.7282(5) 0.1144(5) 0.0501(16) Uiso 0.208(2) 1 d D . P D 3
C9S C 0.2016(8) 0.8009(7) 0.1449(7) 0.0430(18) Uiso 0.208(2) 1 d D . P D 3
H9SA H 0.273857 0.769049 0.177661 0.052 Uiso 0.208(2) 1 calc R . P D 3
H9SB H 0.210008 0.817872 0.079624 0.052 Uiso 0.208(2) 1 calc R . P D 3
C10S C 0.2017(11) 0.8937(8) 0.2220(10) 0.049(2) Uiso 0.208(2) 1 d D . P D 3
H10A H 0.154959 0.941020 0.184993 0.059 Uiso 0.208(2) 1 calc R . P D 3
H10B H 0.289846 0.932561 0.268777 0.059 Uiso 0.208(2) 1 calc R . P D 3
C11S C 0.1276(13) 0.8472(11) 0.2946(12) 0.062(3) Uiso 0.208(2) 1 d D . P D 3
H11C H 0.184433 0.821406 0.351897 0.075 Uiso 0.208(2) 1 calc R . P D 3
H11D H 0.084349 0.898522 0.327162 0.075 Uiso 0.208(2) 1 calc R . P D 3
C12S C 0.0350(7) 0.7580(7) 0.1978(6) 0.0318(14) Uiso 0.208(2) 1 d D . P D 3
H12C H 0.016768 0.696052 0.223241 0.038 Uiso 0.208(2) 1 calc R . P D 3
H12D H -0.046194 0.780657 0.168317 0.038 Uiso 0.208(2) 1 calc R . P D 3
O4S O 0.2368(4) 0.5343(4) 0.1808(4) 0.0334(10) Uiso 0.238(3) 1 d D . P E 1
C13S C 0.3010(11) 0.6146(7) 0.1792(6) 0.0386(16) Uiso 0.238(3) 1 d D . P E 1
H13C H 0.387744 0.626903 0.234688 0.046 Uiso 0.238(3) 1 calc R . P E 1
H13D H 0.263159 0.675291 0.201757 0.046 Uiso 0.238(3) 1 calc R . P E 1
C14S C 0.3127(8) 0.6138(6) 0.0741(5) 0.0426(8) Uiso 0.238(3) 1 d D . P E 1
H14C H 0.398313 0.605220 0.074571 0.051 Uiso 0.238(3) 1 calc R . P E 1
H14D H 0.293981 0.678602 0.053764 0.051 Uiso 0.238(3) 1 calc R . P E 1
C15S C 0.2098(7) 0.5164(6) -0.0012(6) 0.0399(15) Uiso 0.238(3) 1 d D . P E 1
H15C H 0.247577 0.464225 -0.039549 0.048 Uiso 0.238(3) 1 calc R . P E 1
H15D H 0.142913 0.536501 -0.056747 0.048 Uiso 0.238(3) 1 calc R . P E 1
C16S C 0.1522(10) 0.4686(8) 0.0695(8) 0.0391(8) Uiso 0.238(3) 1 d D . P E 1
H16C H 0.062597 0.475828 0.053971 0.047 Uiso 0.238(3) 1 calc R . P E 1
H16D H 0.156359 0.393101 0.058825 0.047 Uiso 0.238(3) 1 calc R . P E 1
O5S O 0.3384(3) 0.5252(3) 0.0299(3) 0.0314(7) Uiso 0.365(3) 1 d D . P F 2
C17S C 0.2144(5) 0.4460(5) -0.0039(4) 0.0281(10) Uiso 0.365(3) 1 d D . P F 2
H17C H 0.225133 0.371924 -0.019886 0.034 Uiso 0.365(3) 1 calc R . P F 2
H17D H 0.145303 0.455405 -0.066289 0.034 Uiso 0.365(3) 1 calc R . P F 2
C18S C 0.1945(6) 0.4867(5) 0.1125(5) 0.0433(11) Uiso 0.365(3) 1 d D . P F 2
H18C H 0.102545 0.480856 0.099370 0.052 Uiso 0.365(3) 1 calc R . P F 2
H18D H 0.228462 0.442489 0.160343 0.052 Uiso 0.365(3) 1 calc R . P F 2
C19S C 0.2573(8) 0.5891(5) 0.1618(5) 0.0401(11) Uiso 0.365(3) 1 d D . P F 2
H19A H 0.196442 0.633014 0.175490 0.048 Uiso 0.365(3) 1 calc R . P F 2
H19B H 0.323355 0.594712 0.233359 0.048 Uiso 0.365(3) 1 calc R . P F 2
C20S C 0.3116(6) 0.6252(5) 0.1008(5) 0.0426(8) Uiso 0.365(3) 1 d D . P F 2
H20A H 0.392145 0.677075 0.147089 0.051 Uiso 0.365(3) 1 calc R . P F 2
H20B H 0.254046 0.659582 0.053284 0.051 Uiso 0.365(3) 1 calc R . P F 2
O6S O 0.3457(3) 0.5953(3) 0.1709(3) 0.0416(7) Uiso 0.396(3) 1 d D . P G 3
C21S C 0.2081(8) 0.5671(7) 0.1422(7) 0.073(2) Uiso 0.396(3) 1 d D . P G 3
H21E H 0.164973 0.612091 0.099194 0.087 Uiso 0.396(3) 1 calc R . P G 3
H21F H 0.187843 0.577856 0.209436 0.087 Uiso 0.396(3) 1 calc R . P G 3
C22S C 0.1636(6) 0.4534(5) 0.0759(6) 0.0391(8) Uiso 0.396(3) 1 d D . P G 3
H22E H 0.200160 0.404794 0.117193 0.047 Uiso 0.396(3) 1 calc R . P G 3
H22F H 0.069484 0.430960 0.042315 0.047 Uiso 0.396(3) 1 calc R . P G 3
C23S C 0.2198(7) 0.4682(7) 0.0012(7) 0.063(3) Uiso 0.396(3) 1 d D . P G 3
H23E H 0.161280 0.491593 -0.057188 0.076 Uiso 0.396(3) 1 calc R . P G 3
H23F H 0.239559 0.401234 -0.033203 0.076 Uiso 0.396(3) 1 calc R . P G 3
C24S C 0.3412(5) 0.5518(4) 0.0642(5) 0.0449(11) Uiso 0.396(3) 1 d D . P G 3
H24E H 0.416325 0.519830 0.066761 0.054 Uiso 0.396(3) 1 calc R . P G 3
H24F H 0.342906 0.607779 0.027351 0.054 Uiso 0.396(3) 1 calc R . P G 3


_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 O11 2.8043(10) . ?
K1 O12 2.8251(9) . ?
K1 O13 2.7592(9) . ?
K1 O14 2.7283(10) . ?
K1 C15 3.4665(15) . ?
K1 C17 3.4895(14) . ?
K1 O21A 2.6899(11) . ?
K1 O22A 2.7990(11) . ?
K1 O23A 2.8672(12) . ?
K1 O24A 2.7921(10) . ?
K1 C21A 3.439(2) . ?
K1 C27A 3.4802(18) . ?
K1 O21B 2.674(10) . ?
K1 O22B 2.739(10) . ?
K1 O23B 2.864(11) . ?
K1 O24B 2.808(10) . ?
K1 C21B 3.071(15) . ?
K1 C22B 3.47(2) . ?
O11 C11 1.4274(19) . ?
O11 C18 1.4293(18) . ?
O12 C12 1.4233(17) . ?
O12 C13 1.4278(17) . ?
O13 C14 1.4190(18) . ?
O13 C15 1.4312(17) . ?
O14 C16 1.4223(17) . ?
O14 C17 1.4280(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.504(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.496(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O21A C21A 1.426(2) . ?
O21A C28A 1.4305(17) . ?
O22A C22A 1.425(2) . ?
O22A C23A 1.406(3) . ?
O23A C24A 1.422(2) . ?
O23A C25A 1.416(4) . ?
O24A C26A 1.4228(19) . ?
O24A C27A 1.415(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.534(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.514(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.512(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.526(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O21B C21B 1.310(12) . ?
O21B C28B 1.377(15) . ?
O22B C22B 1.388(16) . ?
O22B C23B 1.414(13) . ?
O23B C24B 1.418(17) . ?
O23B C25B 1.418(14) . ?
O24B C26B 1.423(17) . ?
O24B C27B 1.422(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.485(16) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.510(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.515(17) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.506(16) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C1 C2 1.7119(14) . ?
C1 B1 1.7239(16) . ?
C1 B2 1.7279(16) . ?
C1 B3 1.7265(17) . ?
C1 B4 1.7211(16) . ?
C2 C2 1.532(2) 2_655 ?
C2 B1 1.6980(15) . ?
C2 B4 1.6965(16) . ?
C2 B5 1.7151(15) . ?
C2 B9 1.7096(16) . ?
B1 H1 1.076(17) . ?
B1 B2 1.7483(18) . ?
B1 B5 1.7976(16) . ?
B1 B6 1.7859(18) . ?
B2 H2 1.080(16) . ?
B2 B3 1.7385(18) . ?
B2 B6 1.7757(17) . ?
B2 B7 1.7811(18) . ?
B3 H3 1.111(18) . ?
B3 B4 1.7512(18) . ?
B3 B7 1.7885(19) . ?
B3 B8 1.7784(18) . ?
B4 H4 1.083(18) . ?
B4 B8 1.7878(18) . ?
B4 B9 1.7962(17) . ?
B5 H5 1.067(17) . ?
B5 B6 1.7697(18) . ?
B5 B9 1.7787(17) . ?
B5 B10 1.7711(18) . ?
B6 H6 1.080(18) . ?
B6 B7 1.782(2) . ?
B6 B10 1.7870(18) . ?
B7 H7 1.112(19) . ?
B7 B8 1.7839(19) . ?
B7 B10 1.7724(18) . ?
B8 H8 1.087(17) . ?
B8 B9 1.7694(18) . ?
B8 B10 1.7881(19) . ?
B9 H9 1.055(17) . ?
B9 B10 1.7736(18) . ?
B10 H10 1.077(19) . ?
O1S C1S 1.377(6) . ?
O1S C4S 1.401(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.459(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.582(8) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.662(10) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.505(6) . ?
O2S C8S 1.434(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.577(8) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.453(8) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.488(6) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3S C9S 1.449(10) . ?
O3S C12S 1.389(9) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.415(14) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.659(17) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C11S C12S 1.519(16) . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
O4S C13S 1.230(10) . ?
O4S C16S 1.480(11) . ?
C13S H13C 0.9900 . ?
C13S H13D 0.9900 . ?
C13S C14S 1.464(5) . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C15S 1.527(5) . ?
C15S H15C 0.9900 . ?
C15S H15D 0.9900 . ?
C15S C16S 1.528(11) . ?
C16S H16C 0.9900 . ?
C16S H16D 0.9900 . ?
O5S C17S 1.520(6) . ?
O5S C20S 1.570(7) . ?
C17S H17C 0.9900 . ?
C17S H17D 0.9900 . ?
C17S C18S 1.635(7) . ?
C18S H18C 0.9900 . ?
C18S H18D 0.9900 . ?
C18S C19S 1.359(10) . ?
C19S H19A 0.9900 . ?
C19S H19B 0.9900 . ?
C19S C20S 1.318(8) . ?
C20S H20A 0.9900 . ?
C20S H20B 0.9900 . ?
O6S C21S 1.458(9) . ?
O6S C24S 1.402(7) . ?
C21S H21E 0.9900 . ?
C21S H21F 0.9900 . ?
C21S C22S 1.497(10) . ?
C22S H22E 0.9900 . ?
C22S H22F 0.9900 . ?
C22S C23S 1.396(11) . ?
C23S H23E 0.9900 . ?
C23S H23F 0.9900 . ?
C23S C24S 1.515(5) . ?
C24S H24E 0.9900 . ?
C24S H24F 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
O11 K1 O12 60.37(3) . . ?
O11 K1 C15 89.53(4) . . ?
O11 K1 C17 42.59(3) . . ?
O11 K1 O23A 162.62(3) . . ?
O11 K1 C21A 107.44(5) . . ?
O11 K1 C27A 108.65(4) . . ?
O11 K1 O23B 162.2(2) . . ?
O11 K1 O24B 136.0(2) . . ?
O11 K1 C21B 94.9(3) . . ?
O11 K1 C22B 110.6(5) . . ?
O12 K1 C15 78.33(4) . . ?
O12 K1 C17 89.10(3) . . ?
O12 K1 O23A 126.10(3) . . ?
O12 K1 C21A 77.06(4) . . ?
O12 K1 C27A 134.67(4) . . ?
O12 K1 O23B 105.2(2) . . ?
O12 K1 C21B 88.8(3) . . ?
O12 K1 C22B 80.5(5) . . ?
O13 K1 O11 92.99(3) . . ?
O13 K1 O12 60.91(3) . . ?
O13 K1 C15 23.21(3) . . ?
O13 K1 C17 80.48(3) . . ?
O13 K1 O22A 77.85(3) . . ?
O13 K1 O23A 79.33(3) . . ?
O13 K1 O24A 137.25(3) . . ?
O13 K1 C21A 114.82(4) . . ?
O13 K1 C27A 157.74(4) . . ?
O13 K1 O23B 69.9(3) . . ?
O13 K1 O24B 116.8(2) . . ?
O13 K1 C21B 139.0(3) . . ?
O13 K1 C22B 116.0(3) . . ?
O14 K1 O11 61.53(3) . . ?
O14 K1 O12 91.81(3) . . ?
O14 K1 O13 62.74(3) . . ?
O14 K1 C15 42.65(3) . . ?
O14 K1 C17 22.58(3) . . ?
O14 K1 O22A 139.51(3) . . ?
O14 K1 O23A 101.19(3) . . ?
O14 K1 O24A 110.39(3) . . ?
O14 K1 C21A 167.59(4) . . ?
O14 K1 C27A 123.00(4) . . ?
O14 K1 O22B 156.3(2) . . ?
O14 K1 O23B 111.8(3) . . ?
O14 K1 O24B 102.5(2) . . ?
O14 K1 C21B 151.8(3) . . ?
O14 K1 C22B 171.3(6) . . ?
C15 K1 C17 63.54(3) . . ?
C15 K1 C27A 146.85(5) . . ?
C15 K1 C22B 137.9(3) . . ?
O21A K1 O11 103.39(3) . . ?
O21A K1 O12 93.89(3) . . ?
O21A K1 O13 137.70(3) . . ?
O21A K1 O14 157.94(3) . . ?
O21A K1 C15 159.28(4) . . ?
O21A K1 C17 136.20(4) . . ?
O21A K1 O22A 62.49(4) . . ?
O21A K1 O23A 92.59(3) . . ?
O21A K1 O24A 62.11(3) . . ?
O21A K1 C21A 23.00(4) . . ?
O21A K1 C27A 43.07(4) . . ?
O22A K1 O11 133.42(3) . . ?
O22A K1 O12 75.84(3) . . ?
O22A K1 C15 96.86(4) . . ?
O22A K1 C17 157.70(3) . . ?
O22A K1 O23A 60.52(3) . . ?
O22A K1 C21A 43.29(5) . . ?
O22A K1 C27A 90.39(4) . . ?
O23A K1 C15 77.23(4) . . ?
O23A K1 C17 120.20(4) . . ?
O23A K1 C21A 89.94(5) . . ?
O23A K1 C27A 78.44(4) . . ?
O24A K1 O11 121.94(3) . . ?
O24A K1 O12 156.00(3) . . ?
O24A K1 C15 124.18(4) . . ?
O24A K1 C17 107.77(3) . . ?
O24A K1 O22A 91.82(3) . . ?
O24A K1 O23A 59.98(3) . . ?
O24A K1 C21A 79.88(4) . . ?
O24A K1 C27A 22.87(4) . . ?
C21A K1 C15 137.30(5) . . ?
C21A K1 C17 149.00(5) . . ?
C21A K1 C27A 64.34(5) . . ?
C27A K1 C17 111.82(4) . . ?
O21B K1 O11 102.2(2) . . ?
O21B K1 O12 113.5(2) . . ?
O21B K1 O13 158.1(2) . . ?
O21B K1 O14 138.7(2) . . ?
O21B K1 C15 166.4(2) . . ?
O21B K1 C17 121.3(2) . . ?
O21B K1 O22B 64.7(3) . . ?
O21B K1 O23B 93.1(3) . . ?
O21B K1 O24B 61.4(3) . . ?
O21B K1 C21B 25.2(3) . . ?
O21B K1 C22B 43.7(4) . . ?
O22B K1 O11 118.3(2) . . ?
O22B K1 O12 70.8(2) . . ?
O22B K1 O13 94.2(2) . . ?
O22B K1 C15 115.8(2) . . ?
O22B K1 C17 159.0(2) . . ?
O22B K1 O23B 60.4(3) . . ?
O22B K1 O24B 92.4(3) . . ?
O22B K1 C21B 47.2(3) . . ?
O22B K1 C22B 22.1(3) . . ?
O23B K1 C15 76.6(3) . . ?
O23B K1 C17 133.9(3) . . ?
O23B K1 C21B 95.1(4) . . ?
O23B K1 C22B 74.5(5) . . ?
O24B K1 O12 162.3(2) . . ?
O24B K1 C15 105.3(2) . . ?
O24B K1 C17 108.1(2) . . ?
O24B K1 O23B 60.0(3) . . ?
O24B K1 C21B 83.4(3) . . ?
O24B K1 C22B 85.8(6) . . ?
C21B K1 C15 162.1(3) . . ?
C21B K1 C17 129.4(3) . . ?
C21B K1 C22B 25.3(3) . . ?
C22B K1 C17 151.6(4) . . ?
C11 O11 K1 111.69(8) . . ?
C11 O11 C18 113.80(12) . . ?
C18 O11 K1 117.47(8) . . ?
C12 O12 K1 118.07(8) . . ?
C12 O12 C13 113.88(11) . . ?
C13 O12 K1 108.80(8) . . ?
C14 O13 K1 120.33(8) . . ?
C14 O13 C15 114.14(12) . . ?
C15 O13 K1 107.35(8) . . ?
C16 O14 K1 117.94(7) . . ?
C16 O14 C17 114.03(11) . . ?
C17 O14 K1 110.23(8) . . ?
O11 C11 H11A 109.2 . . ?
O11 C11 H11B 109.2 . . ?
O11 C11 C12 111.93(12) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
O12 C12 C11 107.68(12) . . ?
O12 C12 H12A 110.2 . . ?
O12 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O12 C13 H13A 109.0 . . ?
O12 C13 H13B 109.0 . . ?
O12 C13 C14 112.76(11) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O13 C14 C13 108.31(11) . . ?
O13 C14 H14A 110.0 . . ?
O13 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
K1 C15 H15A 158.5 . . ?
K1 C15 H15B 83.3 . . ?
O13 C15 K1 49.44(6) . . ?
O13 C15 H15A 109.0 . . ?
O13 C15 H15B 109.0 . . ?
O13 C15 C16 112.76(12) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 K1 83.45(8) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
O14 C16 C15 106.85(12) . . ?
O14 C16 H16A 110.4 . . ?
O14 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
K1 C17 H17A 156.1 . . ?
K1 C17 H17B 84.0 . . ?
O14 C17 K1 47.19(6) . . ?
O14 C17 H17A 108.9 . . ?
O14 C17 H17B 108.9 . . ?
O14 C17 C18 113.15(12) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 K1 85.56(8) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
O11 C18 C17 108.44(12) . . ?
O11 C18 H18A 110.0 . . ?
O11 C18 H18B 110.0 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C21A O21A K1 109.51(11) . . ?
C21A O21A C28A 114.92(13) . . ?
C28A O21A K1 120.44(8) . . ?
C22A O22A K1 115.86(9) . . ?
C23A O22A K1 111.30(13) . . ?
C23A O22A C22A 114.4(2) . . ?
C24A O23A K1 117.32(10) . . ?
C25A O23A K1 110.35(13) . . ?
C25A O23A C24A 112.4(2) . . ?
C26A O24A K1 120.37(9) . . ?
C27A O24A K1 107.04(9) . . ?
C27A O24A C26A 114.16(12) . . ?
K1 C21A H21A 82.4 . . ?
K1 C21A H21B 156.7 . . ?
O21A C21A K1 47.49(8) . . ?
O21A C21A H21A 109.4 . . ?
O21A C21A H21B 109.4 . . ?
O21A C21A C22A 111.30(15) . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A K1 85.44(10) . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
O22A C22A C21A 106.84(14) . . ?
O22A C22A H22A 110.4 . . ?
O22A C22A H22B 110.4 . . ?
C21A C22A H22A 110.4 . . ?
C21A C22A H22B 110.4 . . ?
H22A C22A H22B 108.6 . . ?
O22A C23A H23A 108.8 . . ?
O22A C23A H23B 108.8 . . ?
O22A C23A C24A 113.8(2) . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
O23A C24A C23A 108.32(19) . . ?
O23A C24A H24A 110.0 . . ?
O23A C24A H24B 110.0 . . ?
C23A C24A H24A 110.0 . . ?
C23A C24A H24B 110.0 . . ?
H24A C24A H24B 108.4 . . ?
O23A C25A H25A 109.0 . . ?
O23A C25A H25B 109.0 . . ?
O23A C25A C26A 112.85(19) . . ?
H25A C25A H25B 107.8 . . ?
C26A C25A H25A 109.0 . . ?
C26A C25A H25B 109.0 . . ?
O24A C26A C25A 107.2(2) . . ?
O24A C26A H26A 110.3 . . ?
O24A C26A H26B 110.3 . . ?
C25A C26A H26A 110.3 . . ?
C25A C26A H26B 110.3 . . ?
H26A C26A H26B 108.5 . . ?
K1 C27A H27A 82.5 . . ?
K1 C27A H27B 159.2 . . ?
O24A C27A K1 50.09(7) . . ?
O24A C27A H27A 109.1 . . ?
O24A C27A H27B 109.1 . . ?
O24A C27A C28A 112.33(15) . . ?
H27A C27A H27B 107.9 . . ?
C28A C27A K1 83.19(9) . . ?
C28A C27A H27A 109.1 . . ?
C28A C27A H27B 109.1 . . ?
O21A C28A C27A 107.26(11) . . ?
O21A C28A H28A 110.3 . . ?
O21A C28A H28B 110.3 . . ?
C27A C28A H28A 110.3 . . ?
C27A C28A H28B 110.3 . . ?
H28A C28A H28B 108.5 . . ?
C21B O21B K1 94.6(8) . . ?
C21B O21B C28B 141.1(15) . . ?
C28B O21B K1 121.9(11) . . ?
C22B O22B K1 110.0(10) . . ?
C22B O22B C23B 105.0(14) . . ?
C23B O22B K1 118.2(8) . . ?
C24B O23B K1 112.3(17) . . ?
C24B O23B C25B 115(2) . . ?
C25B O23B K1 116.4(9) . . ?
C26B O24B K1 114.2(17) . . ?
C27B O24B K1 115.6(7) . . ?
C27B O24B C26B 113(2) . . ?
K1 C21B H21C 65.7 . . ?
K1 C21B H21D 159.8 . . ?
O21B C21B K1 60.2(7) . . ?
O21B C21B H21C 107.7 . . ?
O21B C21B H21D 107.7 . . ?
O21B C21B C22B 118.5(15) . . ?
H21C C21B H21D 107.1 . . ?
C22B C21B K1 92.5(10) . . ?
C22B C21B H21C 107.7 . . ?
C22B C21B H21D 107.7 . . ?
K1 C22B H22C 118.3 . . ?
K1 C22B H22D 132.8 . . ?
O22B C22B K1 47.9(8) . . ?
O22B C22B C21B 109.4(16) . . ?
O22B C22B H22C 109.8 . . ?
O22B C22B H22D 109.8 . . ?
C21B C22B K1 62.2(9) . . ?
C21B C22B H22C 109.8 . . ?
C21B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
O22B C23B H23C 108.8 . . ?
O22B C23B H23D 108.8 . . ?
O22B C23B C24B 113.9(19) . . ?
H23C C23B H23D 107.7 . . ?
C24B C23B H23C 108.8 . . ?
C24B C23B H23D 108.8 . . ?
O23B C24B C23B 107.1(15) . . ?
O23B C24B H24C 110.3 . . ?
O23B C24B H24D 110.3 . . ?
C23B C24B H24C 110.3 . . ?
C23B C24B H24D 110.3 . . ?
H24C C24B H24D 108.6 . . ?
O23B C25B H25C 109.1 . . ?
O23B C25B H25D 109.1 . . ?
O23B C25B C26B 112.5(19) . . ?
H25C C25B H25D 107.8 . . ?
C26B C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
O24B C26B C25B 109.0(16) . . ?
O24B C26B H26C 109.9 . . ?
O24B C26B H26D 109.9 . . ?
C25B C26B H26C 109.9 . . ?
C25B C26B H26D 109.9 . . ?
H26C C26B H26D 108.3 . . ?
O24B C27B H27C 108.3 . . ?
O24B C27B H27D 108.3 . . ?
O24B C27B C28B 116.0(13) . . ?
H27C C27B H27D 107.4 . . ?
C28B C27B H27C 108.3 . . ?
C28B C27B H27D 108.3 . . ?
O21B C28B C27B 112.5(15) . . ?
O21B C28B H28C 109.1 . . ?
O21B C28B H28D 109.1 . . ?
C27B C28B H28C 109.1 . . ?
C27B C28B H28D 109.1 . . ?
H28C C28B H28D 107.8 . . ?
C2 C1 B1 59.24(6) . . ?
C2 C1 B2 106.08(7) . . ?
C2 C1 B3 106.27(8) . . ?
C2 C1 B4 59.23(6) . . ?
B1 C1 B2 60.86(7) . . ?
B1 C1 B3 109.73(8) . . ?
B3 C1 B2 60.43(7) . . ?
B4 C1 B1 109.66(8) . . ?
B4 C1 B2 109.70(8) . . ?
B4 C1 B3 61.05(7) . . ?
C1 C2 B5 112.94(8) . . ?
C2 C2 C1 116.34(10) 2_655 . ?
C2 C2 B1 117.43(10) 2_655 . ?
C2 C2 B4 117.07(10) 2_655 . ?
C2 C2 B5 120.67(10) 2_655 . ?
C2 C2 B9 120.52(10) 2_655 . ?
B1 C2 C1 60.73(6) . . ?
B1 C2 B5 63.56(7) . . ?
B1 C2 B9 114.59(8) . . ?
B4 C2 C1 60.66(6) . . ?
B4 C2 B1 112.12(8) . . ?
B4 C2 B5 114.72(8) . . ?
B4 C2 B9 63.65(7) . . ?
B9 C2 C1 112.90(8) . . ?
B9 C2 B5 62.58(7) . . ?
C1 B1 H1 120.9(9) . . ?
C1 B1 B2 59.68(7) . . ?
C1 B1 B5 108.42(8) . . ?
C1 B1 B6 108.12(9) . . ?
C2 B1 C1 60.03(6) . . ?
C2 B1 H1 122.5(9) . . ?
C2 B1 B2 105.78(8) . . ?
C2 B1 B5 58.68(6) . . ?
C2 B1 B6 104.94(8) . . ?
B2 B1 H1 123.6(9) . . ?
B2 B1 B5 107.58(9) . . ?
B2 B1 B6 60.31(7) . . ?
B5 B1 H1 121.2(9) . . ?
B6 B1 H1 123.5(9) . . ?
B6 B1 B5 59.19(7) . . ?
C1 B2 B1 59.46(7) . . ?
C1 B2 H2 116.7(9) . . ?
C1 B2 B3 59.74(7) . . ?
C1 B2 B6 108.40(8) . . ?
C1 B2 B7 108.58(9) . . ?
B1 B2 H2 118.2(9) . . ?
B1 B2 B6 60.89(7) . . ?
B1 B2 B7 108.89(8) . . ?
B3 B2 B1 108.04(8) . . ?
B3 B2 H2 121.0(9) . . ?
B3 B2 B6 109.11(9) . . ?
B3 B2 B7 61.07(8) . . ?
B6 B2 H2 124.3(9) . . ?
B6 B2 B7 60.11(7) . . ?
B7 B2 H2 126.2(9) . . ?
C1 B3 B2 59.82(7) . . ?
C1 B3 H3 116.2(9) . . ?
C1 B3 B4 59.32(7) . . ?
C1 B3 B7 108.31(9) . . ?
C1 B3 B8 108.14(8) . . ?
B2 B3 H3 121.3(9) . . ?
B2 B3 B4 107.83(9) . . ?
B2 B3 B7 60.64(7) . . ?
B2 B3 B8 108.58(9) . . ?
B4 B3 H3 117.8(9) . . ?
B4 B3 B7 108.71(8) . . ?
B4 B3 B8 60.86(7) . . ?
B7 B3 H3 127.0(9) . . ?
B8 B3 H3 124.7(9) . . ?
B8 B3 B7 60.02(7) . . ?
C1 B4 B3 59.62(7) . . ?
C1 B4 H4 119.6(9) . . ?
C1 B4 B8 107.95(9) . . ?
C1 B4 B9 108.31(8) . . ?
C2 B4 C1 60.12(6) . . ?
C2 B4 B3 105.84(8) . . ?
C2 B4 H4 120.7(9) . . ?
C2 B4 B8 104.77(8) . . ?
C2 B4 B9 58.53(6) . . ?
B3 B4 H4 124.4(10) . . ?
B3 B4 B8 60.32(7) . . ?
B3 B4 B9 107.61(9) . . ?
B8 B4 H4 125.5(9) . . ?
B8 B4 B9 59.17(7) . . ?
B9 B4 H4 121.4(10) . . ?
C2 B5 B1 57.76(6) . . ?
C2 B5 H5 118.4(9) . . ?
C2 B5 B6 104.92(8) . . ?
C2 B5 B9 58.56(6) . . ?
C2 B5 B10 104.99(8) . . ?
B1 B5 H5 120.9(9) . . ?
B6 B5 B1 60.08(7) . . ?
B6 B5 H5 127.5(9) . . ?
B6 B5 B9 108.23(9) . . ?
B6 B5 B10 60.62(7) . . ?
B9 B5 B1 106.60(8) . . ?
B9 B5 H5 118.8(9) . . ?
B10 B5 B1 107.83(8) . . ?
B10 B5 H5 126.5(9) . . ?
B10 B5 B9 59.95(7) . . ?
B1 B6 H6 119.3(9) . . ?
B1 B6 B10 107.64(8) . . ?
B2 B6 B1 58.79(7) . . ?
B2 B6 H6 121.3(9) . . ?
B2 B6 B7 60.09(7) . . ?
B2 B6 B10 107.22(9) . . ?
B5 B6 B1 60.73(7) . . ?
B5 B6 B2 107.60(8) . . ?
B5 B6 H6 120.7(9) . . ?
B5 B6 B7 107.72(9) . . ?
B5 B6 B10 59.73(7) . . ?
B7 B6 B1 107.20(9) . . ?
B7 B6 H6 124.2(9) . . ?
B7 B6 B10 59.56(7) . . ?
B10 B6 H6 124.5(9) . . ?
B2 B7 B3 58.29(7) . . ?
B2 B7 B6 59.79(7) . . ?
B2 B7 H7 121.3(10) . . ?
B2 B7 B8 106.46(9) . . ?
B3 B7 H7 122.3(10) . . ?
B6 B7 B3 106.64(9) . . ?
B6 B7 H7 121.2(9) . . ?
B6 B7 B8 108.11(9) . . ?
B8 B7 B3 59.71(7) . . ?
B8 B7 H7 123.2(10) . . ?
B10 B7 B2 107.63(9) . . ?
B10 B7 B3 107.66(9) . . ?
B10 B7 B6 60.37(7) . . ?
B10 B7 H7 122.6(10) . . ?
B10 B7 B8 60.37(7) . . ?
B3 B8 B4 58.82(7) . . ?
B3 B8 B7 60.27(7) . . ?
B3 B8 H8 122.1(9) . . ?
B3 B8 B10 107.41(9) . . ?
B4 B8 H8 121.0(9) . . ?
B4 B8 B10 107.74(9) . . ?
B7 B8 B4 107.30(9) . . ?
B7 B8 H8 123.0(9) . . ?
B7 B8 B10 59.50(7) . . ?
B9 B8 B3 107.61(9) . . ?
B9 B8 B4 60.65(7) . . ?
B9 B8 B7 107.67(9) . . ?
B9 B8 H8 121.0(9) . . ?
B9 B8 B10 59.81(7) . . ?
B10 B8 H8 122.8(9) . . ?
C2 B9 B4 57.82(6) . . ?
C2 B9 B5 58.86(6) . . ?
C2 B9 B8 105.02(8) . . ?
C2 B9 H9 116.9(9) . . ?
C2 B9 B10 105.12(8) . . ?
B4 B9 H9 117.8(9) . . ?
B5 B9 B4 106.96(8) . . ?
B5 B9 H9 120.6(9) . . ?
B8 B9 B4 60.18(7) . . ?
B8 B9 B5 108.25(9) . . ?
B8 B9 H9 126.9(9) . . ?
B8 B9 B10 60.62(7) . . ?
B10 B9 B4 108.01(8) . . ?
B10 B9 B5 59.81(7) . . ?
B10 B9 H9 129.2(9) . . ?
B5 B10 B6 59.65(7) . . ?
B5 B10 B7 108.06(9) . . ?
B5 B10 B8 107.75(9) . . ?
B5 B10 B9 60.24(7) . . ?
B5 B10 H10 120.9(10) . . ?
B6 B10 B8 107.68(8) . . ?
B6 B10 H10 123.7(10) . . ?
B7 B10 B6 60.06(7) . . ?
B7 B10 B8 60.13(7) . . ?
B7 B10 B9 107.99(9) . . ?
B7 B10 H10 123.4(10) . . ?
B8 B10 H10 121.4(10) . . ?
B9 B10 B6 107.69(9) . . ?
B9 B10 B8 59.57(7) . . ?
B9 B10 H10 119.5(10) . . ?
C1S O1S C4S 102.8(5) . . ?
O1S C1S H1SA 110.0 . . ?
O1S C1S H1SB 110.0 . . ?
O1S C1S C2S 108.5(4) . . ?
H1SA C1S H1SB 108.4 . . ?
C2S C1S H1SA 110.0 . . ?
C2S C1S H1SB 110.0 . . ?
C1S C2S H2SA 110.5 . . ?
C1S C2S H2SB 110.5 . . ?
C1S C2S C3S 106.3(4) . . ?
H2SA C2S H2SB 108.7 . . ?
C3S C2S H2SA 110.5 . . ?
C3S C2S H2SB 110.5 . . ?
C2S C3S H3SA 112.7 . . ?
C2S C3S H3SB 112.7 . . ?
C2S C3S C4S 95.2(5) . . ?
H3SA C3S H3SB 110.2 . . ?
C4S C3S H3SA 112.7 . . ?
C4S C3S H3SB 112.7 . . ?
O1S C4S C3S 102.7(5) . . ?
O1S C4S H4SA 111.2 . . ?
O1S C4S H4SB 111.2 . . ?
C3S C4S H4SA 111.2 . . ?
C3S C4S H4SB 111.2 . . ?
H4SA C4S H4SB 109.1 . . ?
C8S O2S C5S 99.6(3) . . ?
O2S C5S H5SA 111.1 . . ?
O2S C5S H5SB 111.1 . . ?
O2S C5S C6S 103.1(4) . . ?
H5SA C5S H5SB 109.1 . . ?
C6S C5S H5SA 111.1 . . ?
C6S C5S H5SB 111.1 . . ?
C5S C6S H6SA 111.3 . . ?
C5S C6S H6SB 111.3 . . ?
H6SA C6S H6SB 109.2 . . ?
C7S C6S C5S 102.2(4) . . ?
C7S C6S H6SA 111.3 . . ?
C7S C6S H6SB 111.3 . . ?
C6S C7S H7SA 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
C6S C7S C8S 104.8(4) . . ?
H7SA C7S H7SB 108.9 . . ?
C8S C7S H7SA 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
O2S C8S C7S 100.2(3) . . ?
O2S C8S H8SA 111.7 . . ?
O2S C8S H8SB 111.7 . . ?
C7S C8S H8SA 111.7 . . ?
C7S C8S H8SB 111.7 . . ?
H8SA C8S H8SB 109.5 . . ?
C12S O3S C9S 107.2(6) . . ?
O3S C9S H9SA 110.2 . . ?
O3S C9S H9SB 110.2 . . ?
H9SA C9S H9SB 108.5 . . ?
C10S C9S O3S 107.4(8) . . ?
C10S C9S H9SA 110.2 . . ?
C10S C9S H9SB 110.2 . . ?
C9S C10S H10A 111.2 . . ?
C9S C10S H10B 111.2 . . ?
C9S C10S C11S 103.0(9) . . ?
H10A C10S H10B 109.1 . . ?
C11S C10S H10A 111.2 . . ?
C11S C10S H10B 111.2 . . ?
C10S C11S H11C 112.8 . . ?
C10S C11S H11D 112.8 . . ?
H11C C11S H11D 110.3 . . ?
C12S C11S C10S 94.6(10) . . ?
C12S C11S H11C 112.8 . . ?
C12S C11S H11D 112.8 . . ?
O3S C12S C11S 112.8(8) . . ?
O3S C12S H12C 109.0 . . ?
O3S C12S H12D 109.0 . . ?
C11S C12S H12C 109.0 . . ?
C11S C12S H12D 109.0 . . ?
H12C C12S H12D 107.8 . . ?
C13S O4S C16S 112.2(6) . . ?
O4S C13S H13C 108.3 . . ?
O4S C13S H13D 108.3 . . ?
O4S C13S C14S 116.1(7) . . ?
H13C C13S H13D 107.4 . . ?
C14S C13S H13C 108.3 . . ?
C14S C13S H13D 108.3 . . ?
C13S C14S H14C 111.8 . . ?
C13S C14S H14D 111.8 . . ?
C13S C14S C15S 100.0(6) . . ?
H14C C14S H14D 109.5 . . ?
C15S C14S H14C 111.8 . . ?
C15S C14S H14D 111.8 . . ?
C14S C15S H15C 110.1 . . ?
C14S C15S H15D 110.1 . . ?
C14S C15S C16S 107.9(6) . . ?
H15C C15S H15D 108.4 . . ?
C16S C15S H15C 110.1 . . ?
C16S C15S H15D 110.1 . . ?
O4S C16S C15S 101.1(7) . . ?
O4S C16S H16C 111.5 . . ?
O4S C16S H16D 111.5 . . ?
C15S C16S H16C 111.5 . . ?
C15S C16S H16D 111.5 . . ?
H16C C16S H16D 109.4 . . ?
C17S O5S C20S 101.1(3) . . ?
O5S C17S H17C 112.7 . . ?
O5S C17S H17D 112.7 . . ?
O5S C17S C18S 95.2(4) . . ?
H17C C17S H17D 110.2 . . ?
C18S C17S H17C 112.7 . . ?
C18S C17S H17D 112.7 . . ?
C17S C18S H18C 109.9 . . ?
C17S C18S H18D 110.0 . . ?
H18C C18S H18D 108.3 . . ?
C19S C18S C17S 108.7(5) . . ?
C19S C18S H18C 110.0 . . ?
C19S C18S H18D 109.9 . . ?
C18S C19S H19A 109.3 . . ?
C18S C19S H19B 109.3 . . ?
H19A C19S H19B 108.0 . . ?
C20S C19S C18S 111.4(5) . . ?
C20S C19S H19A 109.3 . . ?
C20S C19S H19B 109.3 . . ?
O5S C20S H20A 110.7 . . ?
O5S C20S H20B 110.7 . . ?
C19S C20S O5S 105.1(5) . . ?
C19S C20S H20A 110.7 . . ?
C19S C20S H20B 110.7 . . ?
H20A C20S H20B 108.8 . . ?
C24S O6S C21S 94.9(4) . . ?
O6S C21S H21E 110.1 . . ?
O6S C21S H21F 110.1 . . ?
O6S C21S C22S 107.9(6) . . ?
H21E C21S H21F 108.4 . . ?
C22S C21S H21E 110.1 . . ?
C22S C21S H21F 110.1 . . ?
C21S C22S H22E 113.1 . . ?
C21S C22S H22F 113.1 . . ?
H22E C22S H22F 110.5 . . ?
C23S C22S C21S 93.0(6) . . ?
C23S C22S H22E 113.1 . . ?
C23S C22S H22F 113.1 . . ?
C22S C23S H23E 110.3 . . ?
C22S C23S H23F 110.3 . . ?
C22S C23S C24S 107.2(6) . . ?
H23E C23S H23F 108.5 . . ?
C24S C23S H23E 110.3 . . ?
C24S C23S H23F 110.3 . . ?
O6S C24S C23S 108.9(5) . . ?
O6S C24S H24E 109.9 . . ?
O6S C24S H24F 109.9 . . ?
C23S C24S H24E 109.9 . . ?
C23S C24S H24F 109.9 . . ?
H24E C24S H24F 108.3 . . ?

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 O11 C11 C12 -55.69(15) . . . . ?
K1 O11 C18 C17 -27.85(15) . . . . ?
K1 O12 C12 C11 -36.98(15) . . . . ?
K1 O12 C13 C14 -57.12(12) . . . . ?
K1 O13 C14 C13 -30.14(14) . . . . ?
K1 O13 C15 C16 -58.55(15) . . . . ?
K1 O14 C16 C15 -34.64(15) . . . . ?
K1 O14 C17 C18 -59.28(14) . . . . ?
K1 C15 C16 O14 23.45(10) . . . . ?
K1 C17 C18 O11 19.51(10) . . . . ?
K1 O21A C21A C22A 61.76(17) . . . . ?
K1 O21A C28A C27A 28.73(15) . . . . ?
K1 O22A C22A C21A 32.76(15) . . . . ?
K1 O22A C23A C24A 56.9(3) . . . . ?
K1 O23A C24A C23A 32.0(2) . . . . ?
K1 O23A C25A C26A 54.7(3) . . . . ?
K1 O24A C26A C25A 36.33(17) . . . . ?
K1 O24A C27A C28A 59.29(13) . . . . ?
K1 C21A C22A O22A -23.43(11) . . . . ?
K1 C27A C28A O21A -18.82(10) . . . . ?
K1 O21B C21B C22B 75.3(16) . . . . ?
K1 O21B C28B C27B -37(3) . . . . ?
K1 O22B C22B C21B 10(2) . . . . ?
K1 O22B C23B C24B -35.0(18) . . . . ?
K1 O23B C24B C23B -53(3) . . . . ?
K1 O23B C25B C26B -33(2) . . . . ?
K1 O24B C26B C25B -55(3) . . . . ?
K1 O24B C27B C28B -26.0(18) . . . . ?
K1 C21B C22B O22B -8(2) . . . . ?
O11 C11 C12 O12 62.14(17) . . . . ?
O12 C13 C14 O13 59.40(15) . . . . ?
O13 C15 C16 O14 64.17(18) . . . . ?
O14 C17 C18 O11 58.76(16) . . . . ?
C11 O11 C18 C17 -161.05(12) . . . . ?
C12 O12 C13 C14 76.86(15) . . . . ?
C13 O12 C12 C11 -166.44(12) . . . . ?
C14 O13 C15 K1 136.02(12) . . . . ?
C14 O13 C15 C16 77.48(16) . . . . ?
C15 O13 C14 C13 -159.98(11) . . . . ?
C16 O14 C17 K1 135.32(13) . . . . ?
C16 O14 C17 C18 76.04(15) . . . . ?
C17 O14 C16 C15 -166.33(12) . . . . ?
C18 O11 C11 C12 80.20(16) . . . . ?
O21A C21A C22A O22A -64.08(18) . . . . ?
O22A C23A C24A O23A -60.4(3) . . . . ?
O23A C25A C26A O24A -61.3(3) . . . . ?
O24A C27A C28A O21A -60.44(16) . . . . ?
C21A O21A C28A C27A 163.16(15) . . . . ?
C22A O22A C23A C24A -76.7(3) . . . . ?
C23A O22A C22A C21A 164.26(16) . . . . ?
C24A O23A C25A C26A -78.4(3) . . . . ?
C25A O23A C24A C23A 161.50(19) . . . . ?
C26A O24A C27A K1 -135.82(13) . . . . ?
C26A O24A C27A C28A -76.52(16) . . . . ?
C27A O24A C26A C25A 165.76(16) . . . . ?
C28A O21A C21A K1 -139.22(15) . . . . ?
C28A O21A C21A C22A -77.45(18) . . . . ?
O21B C21B C22B K1 -57.2(12) . . . . ?
O21B C21B C22B O22B -65(3) . . . . ?
O22B C23B C24B O23B 59(3) . . . . ?
O23B C25B C26B O24B 58(4) . . . . ?
O24B C27B C28B O21B 41(3) . . . . ?
C21B O21B C28B C27B 120(2) . . . . ?
C22B O22B C23B C24B -158.2(18) . . . . ?
C23B O22B C22B K1 128.3(13) . . . . ?
C23B O22B C22B C21B 138.1(18) . . . . ?
C24B O23B C25B C26B -166.7(18) . . . . ?
C25B O23B C24B C23B 83(3) . . . . ?
C26B O24B C27B C28B -160.7(17) . . . . ?
C27B O24B C26B C25B 80(3) . . . . ?
C28B O21B C21B K1 -160(2) . . . . ?
C28B O21B C21B C22B -85(3) . . . . ?
C1 C2 B1 B2 39.79(7) . . . . ?
C1 C2 B1 B5 141.05(8) . . . . ?
C1 C2 B1 B6 102.57(9) . . . . ?
C1 C2 B4 B3 -39.70(7) . . . . ?
C1 C2 B4 B8 -102.48(9) . . . . ?
C1 C2 B4 B9 -140.95(8) . . . . ?
C1 C2 B5 B1 -36.55(8) . . . . ?
C1 C2 B5 B6 2.35(11) . . . . ?
C1 C2 B5 B9 104.86(9) . . . . ?
C1 C2 B5 B10 65.33(10) . . . . ?
C1 C2 B9 B4 36.59(8) . . . . ?
C1 C2 B9 B5 -104.92(9) . . . . ?
C1 C2 B9 B8 -2.41(11) . . . . ?
C1 C2 B9 B10 -65.43(10) . . . . ?
C1 B1 B2 B3 36.14(8) . . . . ?
C1 B1 B2 B6 138.42(9) . . . . ?
C1 B1 B2 B7 100.90(9) . . . . ?
C1 B1 B5 C2 35.03(8) . . . . ?
C1 B1 B5 B6 -100.54(9) . . . . ?
C1 B1 B5 B9 1.29(11) . . . . ?
C1 B1 B5 B10 -61.77(10) . . . . ?
C1 B1 B6 B2 -37.07(8) . . . . ?
C1 B1 B6 B5 101.07(9) . . . . ?
C1 B1 B6 B7 0.01(11) . . . . ?
C1 B1 B6 B10 62.75(10) . . . . ?
C1 B2 B3 B4 36.20(8) . . . . ?
C1 B2 B3 B7 138.08(8) . . . . ?
C1 B2 B3 B8 100.64(9) . . . . ?
C1 B2 B6 B1 37.04(8) . . . . ?
C1 B2 B6 B5 -0.60(12) . . . . ?
C1 B2 B6 B7 -101.31(9) . . . . ?
C1 B2 B6 B10 -63.51(11) . . . . ?
C1 B2 B7 B3 -37.51(8) . . . . ?
C1 B2 B7 B6 101.01(9) . . . . ?
C1 B2 B7 B8 -0.71(11) . . . . ?
C1 B2 B7 B10 62.74(11) . . . . ?
C1 B3 B4 C2 39.94(7) . . . . ?
C1 B3 B4 B8 138.18(9) . . . . ?
C1 B3 B4 B9 101.30(9) . . . . ?
C1 B3 B7 B2 37.47(8) . . . . ?
C1 B3 B7 B6 0.78(11) . . . . ?
C1 B3 B7 B8 -100.82(9) . . . . ?
C1 B3 B7 B10 -62.71(11) . . . . ?
C1 B3 B8 B4 -37.12(8) . . . . ?
C1 B3 B8 B7 101.11(9) . . . . ?
C1 B3 B8 B9 0.42(12) . . . . ?
C1 B3 B8 B10 63.45(11) . . . . ?
C1 B4 B8 B3 37.20(8) . . . . ?
C1 B4 B8 B7 -0.09(11) . . . . ?
C1 B4 B8 B9 -101.03(9) . . . . ?
C1 B4 B8 B10 -62.80(10) . . . . ?
C1 B4 B9 C2 -35.12(8) . . . . ?
C1 B4 B9 B5 -1.28(11) . . . . ?
C1 B4 B9 B8 100.40(9) . . . . ?
C1 B4 B9 B10 61.74(11) . . . . ?
C2 C1 B1 B2 -134.49(8) . . . . ?
C2 C1 B1 B5 -34.47(7) . . . . ?
C2 C1 B1 B6 -97.15(8) . . . . ?
C2 C1 B2 B1 39.64(7) . . . . ?
C2 C1 B2 B3 -99.88(8) . . . . ?
C2 C1 B2 B6 1.96(11) . . . . ?
C2 C1 B2 B7 -61.79(10) . . . . ?
C2 C1 B3 B2 99.56(8) . . . . ?
C2 C1 B3 B4 -39.61(7) . . . . ?
C2 C1 B3 B7 61.73(10) . . . . ?
C2 C1 B3 B8 -1.82(11) . . . . ?
C2 C1 B4 B3 134.57(8) . . . . ?
C2 C1 B4 B8 97.06(9) . . . . ?
C2 C1 B4 B9 34.47(7) . . . . ?
C2 C2 B1 C1 106.39(11) 2_655 . . . ?
C2 C2 B1 B2 146.17(10) 2_655 . . . ?
C2 C2 B1 B5 -112.56(12) 2_655 . . . ?
C2 C2 B1 B6 -151.04(11) 2_655 . . . ?
C2 C2 B4 C1 -106.51(11) 2_655 . . . ?
C2 C2 B4 B3 -146.22(11) 2_655 . . . ?
C2 C2 B4 B8 151.01(10) 2_655 . . . ?
C2 C2 B4 B9 112.53(12) 2_655 . . . ?
C2 C2 B5 B1 107.65(12) 2_655 . . . ?
C2 C2 B5 B6 146.54(11) 2_655 . . . ?
C2 C2 B5 B9 -110.94(12) 2_655 . . . ?
C2 C2 B5 B10 -150.47(11) 2_655 . . . ?
C2 C2 B9 B4 -107.31(12) 2_655 . . . ?
C2 C2 B9 B5 111.17(12) 2_655 . . . ?
C2 C2 B9 B8 -146.31(11) 2_655 . . . ?
C2 C2 B9 B10 150.66(11) 2_655 . . . ?
C2 B1 B2 C1 -39.95(7) . . . . ?
C2 B1 B2 B3 -3.81(11) . . . . ?
C2 B1 B2 B6 98.46(9) . . . . ?
C2 B1 B2 B7 60.95(10) . . . . ?
C2 B1 B5 B6 -135.57(9) . . . . ?
C2 B1 B5 B9 -33.74(8) . . . . ?
C2 B1 B5 B10 -96.80(9) . . . . ?
C2 B1 B6 B2 -99.90(9) . . . . ?
C2 B1 B6 B5 38.24(8) . . . . ?
C2 B1 B6 B7 -62.82(10) . . . . ?
C2 B1 B6 B10 -0.08(11) . . . . ?
C2 B4 B8 B3 100.06(9) . . . . ?
C2 B4 B8 B7 62.76(10) . . . . ?
C2 B4 B8 B9 -38.17(8) . . . . ?
C2 B4 B8 B10 0.06(11) . . . . ?
C2 B4 B9 B5 33.84(8) . . . . ?
C2 B4 B9 B8 135.52(9) . . . . ?
C2 B4 B9 B10 96.86(9) . . . . ?
C2 B5 B6 B1 -37.79(8) . . . . ?
C2 B5 B6 B2 -1.00(11) . . . . ?
C2 B5 B6 B7 62.40(10) . . . . ?
C2 B5 B6 B10 99.05(9) . . . . ?
C2 B5 B9 B4 -33.41(8) . . . . ?
C2 B5 B9 B8 -96.87(9) . . . . ?
C2 B5 B9 B10 -134.74(8) . . . . ?
C2 B5 B10 B6 -98.92(8) . . . . ?
C2 B5 B10 B7 -61.97(10) . . . . ?
C2 B5 B10 B8 1.57(11) . . . . ?
C2 B5 B10 B9 38.85(7) . . . . ?
C2 B9 B10 B5 -39.03(7) . . . . ?
C2 B9 B10 B6 -1.53(11) . . . . ?
C2 B9 B10 B7 61.91(11) . . . . ?
C2 B9 B10 B8 98.97(9) . . . . ?
B1 C1 C2 C2 -108.17(12) . . . 2_655 ?
B1 C1 C2 B4 144.12(9) . . . . ?
B1 C1 C2 B5 37.68(8) . . . . ?
B1 C1 C2 B9 106.33(9) . . . . ?
B1 C1 B2 B3 -139.52(8) . . . . ?
B1 C1 B2 B6 -37.67(8) . . . . ?
B1 C1 B2 B7 -101.43(9) . . . . ?
B1 C1 B3 B2 37.04(8) . . . . ?
B1 C1 B3 B4 -102.13(9) . . . . ?
B1 C1 B3 B7 -0.80(11) . . . . ?
B1 C1 B3 B8 -64.34(11) . . . . ?
B1 C1 B4 C2 -32.33(8) . . . . ?
B1 C1 B4 B3 102.24(9) . . . . ?
B1 C1 B4 B8 64.73(10) . . . . ?
B1 C1 B4 B9 2.13(11) . . . . ?
B1 C2 B4 C1 33.50(8) . . . . ?
B1 C2 B4 B3 -6.20(11) . . . . ?
B1 C2 B4 B8 -68.98(10) . . . . ?
B1 C2 B4 B9 -107.45(9) . . . . ?
B1 C2 B5 B6 38.89(8) . . . . ?
B1 C2 B5 B9 141.41(9) . . . . ?
B1 C2 B5 B10 101.88(9) . . . . ?
B1 C2 B9 B4 103.61(9) . . . . ?
B1 C2 B9 B5 -37.90(8) . . . . ?
B1 C2 B9 B8 64.61(10) . . . . ?
B1 C2 B9 B10 1.59(11) . . . . ?
B1 B2 B3 C1 -36.02(8) . . . . ?
B1 B2 B3 B4 0.19(11) . . . . ?
B1 B2 B3 B7 102.06(9) . . . . ?
B1 B2 B3 B8 64.62(11) . . . . ?
B1 B2 B6 B5 -37.64(8) . . . . ?
B1 B2 B6 B7 -138.35(9) . . . . ?
B1 B2 B6 B10 -100.55(9) . . . . ?
B1 B2 B7 B3 -100.66(9) . . . . ?
B1 B2 B7 B6 37.85(8) . . . . ?
B1 B2 B7 B8 -63.86(11) . . . . ?
B1 B2 B7 B10 -0.41(12) . . . . ?
B1 B5 B6 B2 36.78(8) . . . . ?
B1 B5 B6 B7 100.18(9) . . . . ?
B1 B5 B6 B10 136.83(9) . . . . ?
B1 B5 B9 C2 33.41(8) . . . . ?
B1 B5 B9 B4 -0.01(11) . . . . ?
B1 B5 B9 B8 -63.46(10) . . . . ?
B1 B5 B9 B10 -101.34(9) . . . . ?
B1 B5 B10 B6 -38.52(8) . . . . ?
B1 B5 B10 B7 -1.57(11) . . . . ?
B1 B5 B10 B8 61.96(10) . . . . ?
B1 B5 B10 B9 99.25(8) . . . . ?
B1 B6 B7 B2 -36.51(8) . . . . ?
B1 B6 B7 B3 -0.48(11) . . . . ?
B1 B6 B7 B8 62.38(10) . . . . ?
B1 B6 B7 B10 100.72(9) . . . . ?
B1 B6 B10 B5 38.77(8) . . . . ?
B1 B6 B10 B7 -99.96(9) . . . . ?
B1 B6 B10 B8 -61.84(11) . . . . ?
B1 B6 B10 B9 1.01(11) . . . . ?
B2 C1 C2 C2 -148.59(11) . . . 2_655 ?
B2 C1 C2 B1 -40.42(8) . . . . ?
B2 C1 C2 B4 103.70(9) . . . . ?
B2 C1 C2 B5 -2.75(11) . . . . ?
B2 C1 C2 B9 65.90(10) . . . . ?
B2 C1 B1 C2 134.49(8) . . . . ?
B2 C1 B1 B5 100.02(9) . . . . ?
B2 C1 B1 B6 37.35(8) . . . . ?
B2 C1 B3 B4 -139.17(8) . . . . ?
B2 C1 B3 B7 -37.84(8) . . . . ?
B2 C1 B3 B8 -101.38(9) . . . . ?
B2 C1 B4 C2 -97.42(8) . . . . ?
B2 C1 B4 B3 37.16(8) . . . . ?
B2 C1 B4 B8 -0.35(11) . . . . ?
B2 C1 B4 B9 -62.95(10) . . . . ?
B2 B1 B5 C2 98.12(9) . . . . ?
B2 B1 B5 B6 -37.45(8) . . . . ?
B2 B1 B5 B9 64.38(10) . . . . ?
B2 B1 B5 B10 1.32(11) . . . . ?
B2 B1 B6 B5 138.14(9) . . . . ?
B2 B1 B6 B7 37.08(8) . . . . ?
B2 B1 B6 B10 99.82(10) . . . . ?
B2 B3 B4 C1 -36.42(8) . . . . ?
B2 B3 B4 C2 3.52(11) . . . . ?
B2 B3 B4 B8 101.77(9) . . . . ?
B2 B3 B4 B9 64.89(10) . . . . ?
B2 B3 B7 B6 -36.69(8) . . . . ?
B2 B3 B7 B8 -138.29(9) . . . . ?
B2 B3 B7 B10 -100.18(10) . . . . ?
B2 B3 B8 B4 -100.51(9) . . . . ?
B2 B3 B8 B7 37.72(9) . . . . ?
B2 B3 B8 B9 -62.98(11) . . . . ?
B2 B3 B8 B10 0.06(12) . . . . ?
B2 B6 B7 B3 36.03(8) . . . . ?
B2 B6 B7 B8 98.89(9) . . . . ?
B2 B6 B7 B10 137.23(9) . . . . ?
B2 B6 B10 B5 100.70(9) . . . . ?
B2 B6 B10 B7 -38.04(8) . . . . ?
B2 B6 B10 B8 0.08(12) . . . . ?
B2 B6 B10 B9 62.94(11) . . . . ?
B2 B7 B8 B3 -36.17(8) . . . . ?
B2 B7 B8 B4 0.49(11) . . . . ?
B2 B7 B8 B9 64.41(11) . . . . ?
B2 B7 B8 B10 101.26(10) . . . . ?
B2 B7 B10 B5 1.23(12) . . . . ?
B2 B7 B10 B6 38.00(8) . . . . ?
B2 B7 B10 B8 -99.28(10) . . . . ?
B2 B7 B10 B9 -62.47(11) . . . . ?
B3 C1 C2 C2 148.21(11) . . . 2_655 ?
B3 C1 C2 B1 -103.62(9) . . . . ?
B3 C1 C2 B4 40.49(8) . . . . ?
B3 C1 C2 B5 -65.95(10) . . . . ?
B3 C1 C2 B9 2.70(11) . . . . ?
B3 C1 B1 C2 97.63(8) . . . . ?
B3 C1 B1 B2 -36.86(8) . . . . ?
B3 C1 B1 B5 63.16(10) . . . . ?
B3 C1 B1 B6 0.49(11) . . . . ?
B3 C1 B2 B1 139.52(8) . . . . ?
B3 C1 B2 B6 101.85(10) . . . . ?
B3 C1 B2 B7 38.09(8) . . . . ?
B3 C1 B4 C2 -134.57(8) . . . . ?
B3 C1 B4 B8 -37.51(8) . . . . ?
B3 C1 B4 B9 -100.11(9) . . . . ?
B3 B2 B6 B1 100.51(9) . . . . ?
B3 B2 B6 B5 62.86(11) . . . . ?
B3 B2 B6 B7 -37.85(9) . . . . ?
B3 B2 B6 B10 -0.05(12) . . . . ?
B3 B2 B7 B6 138.51(9) . . . . ?
B3 B2 B7 B8 36.80(8) . . . . ?
B3 B2 B7 B10 100.25(10) . . . . ?
B3 B4 B8 B7 -37.30(8) . . . . ?
B3 B4 B8 B9 -138.23(9) . . . . ?
B3 B4 B8 B10 -100.00(9) . . . . ?
B3 B4 B9 C2 -98.13(9) . . . . ?
B3 B4 B9 B5 -64.29(10) . . . . ?
B3 B4 B9 B8 37.39(8) . . . . ?
B3 B4 B9 B10 -1.27(11) . . . . ?
B3 B7 B8 B4 36.65(8) . . . . ?
B3 B7 B8 B9 100.58(9) . . . . ?
B3 B7 B8 B10 137.42(9) . . . . ?
B3 B7 B10 B5 62.70(11) . . . . ?
B3 B7 B10 B6 99.47(10) . . . . ?
B3 B7 B10 B8 -37.81(9) . . . . ?
B3 B7 B10 B9 -1.00(12) . . . . ?
B3 B8 B9 C2 1.15(11) . . . . ?
B3 B8 B9 B4 -36.72(8) . . . . ?
B3 B8 B9 B5 62.78(11) . . . . ?
B3 B8 B9 B10 100.29(10) . . . . ?
B3 B8 B10 B5 -63.04(11) . . . . ?
B3 B8 B10 B6 -0.09(12) . . . . ?
B3 B8 B10 B7 38.01(8) . . . . ?
B3 B8 B10 B9 -100.62(9) . . . . ?
B4 C1 C2 C2 107.71(12) . . . 2_655 ?
B4 C1 C2 B1 -144.12(9) . . . . ?
B4 C1 C2 B5 -106.44(9) . . . . ?
B4 C1 C2 B9 -37.79(8) . . . . ?
B4 C1 B1 C2 32.33(8) . . . . ?
B4 C1 B1 B2 -102.16(9) . . . . ?
B4 C1 B1 B5 -2.14(11) . . . . ?
B4 C1 B1 B6 -64.81(10) . . . . ?
B4 C1 B2 B1 102.10(9) . . . . ?
B4 C1 B2 B3 -37.42(8) . . . . ?
B4 C1 B2 B6 64.43(11) . . . . ?
B4 C1 B2 B7 0.67(11) . . . . ?
B4 C1 B3 B2 139.17(8) . . . . ?
B4 C1 B3 B7 101.34(9) . . . . ?
B4 C1 B3 B8 37.79(8) . . . . ?
B4 C2 B1 C1 -33.47(8) . . . . ?
B4 C2 B1 B2 6.31(11) . . . . ?
B4 C2 B1 B5 107.58(9) . . . . ?
B4 C2 B1 B6 69.10(10) . . . . ?
B4 C2 B5 B1 -103.53(9) . . . . ?
B4 C2 B5 B6 -64.64(10) . . . . ?
B4 C2 B5 B9 37.88(8) . . . . ?
B4 C2 B5 B10 -1.65(11) . . . . ?
B4 C2 B9 B5 -141.51(9) . . . . ?
B4 C2 B9 B8 -39.00(8) . . . . ?
B4 C2 B9 B10 -102.02(9) . . . . ?
B4 B3 B7 B2 100.39(9) . . . . ?
B4 B3 B7 B6 63.70(11) . . . . ?
B4 B3 B7 B8 -37.91(8) . . . . ?
B4 B3 B7 B10 0.20(12) . . . . ?
B4 B3 B8 B7 138.22(9) . . . . ?
B4 B3 B8 B9 37.53(8) . . . . ?
B4 B3 B8 B10 100.57(9) . . . . ?
B4 B8 B9 C2 37.88(8) . . . . ?
B4 B8 B9 B5 99.50(9) . . . . ?
B4 B8 B9 B10 137.01(9) . . . . ?
B4 B8 B10 B5 -1.03(11) . . . . ?
B4 B8 B10 B6 61.92(11) . . . . ?
B4 B8 B10 B7 100.02(9) . . . . ?
B4 B8 B10 B9 -38.61(8) . . . . ?
B4 B9 B10 B5 -99.54(9) . . . . ?
B4 B9 B10 B6 -62.04(11) . . . . ?
B4 B9 B10 B7 1.40(12) . . . . ?
B4 B9 B10 B8 38.46(8) . . . . ?
B5 C2 B1 C1 -141.05(8) . . . . ?
B5 C2 B1 B2 -101.27(9) . . . . ?
B5 C2 B1 B6 -38.48(8) . . . . ?
B5 C2 B4 C1 103.50(9) . . . . ?
B5 C2 B4 B3 63.79(10) . . . . ?
B5 C2 B4 B8 1.02(11) . . . . ?
B5 C2 B4 B9 -37.46(8) . . . . ?
B5 C2 B9 B4 141.51(9) . . . . ?
B5 C2 B9 B8 102.51(9) . . . . ?
B5 C2 B9 B10 39.49(8) . . . . ?
B5 B1 B2 C1 -101.46(8) . . . . ?
B5 B1 B2 B3 -65.32(10) . . . . ?
B5 B1 B2 B6 36.96(8) . . . . ?
B5 B1 B2 B7 -0.56(11) . . . . ?
B5 B1 B6 B2 -138.14(9) . . . . ?
B5 B1 B6 B7 -101.05(9) . . . . ?
B5 B1 B6 B10 -38.32(8) . . . . ?
B5 B6 B7 B2 -100.51(9) . . . . ?
B5 B6 B7 B3 -64.48(10) . . . . ?
B5 B6 B7 B8 -1.62(11) . . . . ?
B5 B6 B7 B10 36.72(8) . . . . ?
B5 B6 B10 B7 -138.74(9) . . . . ?
B5 B6 B10 B8 -100.61(9) . . . . ?
B5 B6 B10 B9 -37.76(8) . . . . ?
B5 B9 B10 B6 37.50(8) . . . . ?
B5 B9 B10 B7 100.94(9) . . . . ?
B5 B9 B10 B8 138.00(9) . . . . ?
B6 B1 B2 C1 -138.42(9) . . . . ?
B6 B1 B2 B3 -102.28(9) . . . . ?
B6 B1 B2 B7 -37.51(8) . . . . ?
B6 B1 B5 C2 135.57(9) . . . . ?
B6 B1 B5 B9 101.84(9) . . . . ?
B6 B1 B5 B10 38.77(8) . . . . ?
B6 B2 B3 C1 -100.64(9) . . . . ?
B6 B2 B3 B4 -64.44(11) . . . . ?
B6 B2 B3 B7 37.43(9) . . . . ?
B6 B2 B3 B8 -0.01(12) . . . . ?
B6 B2 B7 B3 -138.51(9) . . . . ?
B6 B2 B7 B8 -101.71(9) . . . . ?
B6 B2 B7 B10 -38.27(8) . . . . ?
B6 B5 B9 C2 96.67(8) . . . . ?
B6 B5 B9 B4 63.26(10) . . . . ?
B6 B5 B9 B8 -0.20(11) . . . . ?
B6 B5 B9 B10 -38.07(8) . . . . ?
B6 B5 B10 B7 36.95(8) . . . . ?
B6 B5 B10 B8 100.49(9) . . . . ?
B6 B5 B10 B9 137.77(9) . . . . ?
B6 B7 B8 B3 -99.08(9) . . . . ?
B6 B7 B8 B4 -62.43(11) . . . . ?
B6 B7 B8 B9 1.50(11) . . . . ?
B6 B7 B8 B10 38.34(8) . . . . ?
B6 B7 B10 B5 -36.77(8) . . . . ?
B6 B7 B10 B8 -137.29(9) . . . . ?
B6 B7 B10 B9 -100.47(9) . . . . ?
B7 B2 B3 C1 -138.08(8) . . . . ?
B7 B2 B3 B4 -101.87(9) . . . . ?
B7 B2 B3 B8 -37.44(8) . . . . ?
B7 B2 B6 B1 138.35(9) . . . . ?
B7 B2 B6 B5 100.71(10) . . . . ?
B7 B2 B6 B10 37.80(8) . . . . ?
B7 B3 B4 C1 -100.65(9) . . . . ?
B7 B3 B4 C2 -60.71(11) . . . . ?
B7 B3 B4 B8 37.54(9) . . . . ?
B7 B3 B4 B9 0.66(11) . . . . ?
B7 B3 B8 B4 -138.22(9) . . . . ?
B7 B3 B8 B9 -100.69(10) . . . . ?
B7 B3 B8 B10 -37.66(9) . . . . ?
B7 B6 B10 B5 138.74(9) . . . . ?
B7 B6 B10 B8 38.13(9) . . . . ?
B7 B6 B10 B9 100.98(9) . . . . ?
B7 B8 B9 C2 -62.43(10) . . . . ?
B7 B8 B9 B4 -100.31(9) . . . . ?
B7 B8 B9 B5 -0.81(11) . . . . ?
B7 B8 B9 B10 36.71(8) . . . . ?
B7 B8 B10 B5 -101.04(9) . . . . ?
B7 B8 B10 B6 -38.09(9) . . . . ?
B7 B8 B10 B9 -138.62(9) . . . . ?
B8 B3 B4 C1 -138.18(9) . . . . ?
B8 B3 B4 C2 -98.24(9) . . . . ?
B8 B3 B4 B9 -36.88(8) . . . . ?
B8 B3 B7 B2 138.29(9) . . . . ?
B8 B3 B7 B6 101.60(9) . . . . ?
B8 B3 B7 B10 38.11(9) . . . . ?
B8 B4 B9 C2 -135.52(9) . . . . ?
B8 B4 B9 B5 -101.68(9) . . . . ?
B8 B4 B9 B10 -38.66(8) . . . . ?
B8 B7 B10 B5 100.52(10) . . . . ?
B8 B7 B10 B6 137.29(9) . . . . ?
B8 B7 B10 B9 36.82(8) . . . . ?
B8 B9 B10 B5 -138.00(9) . . . . ?
B8 B9 B10 B6 -100.50(9) . . . . ?
B8 B9 B10 B7 -37.06(9) . . . . ?
B9 C2 B1 C1 -103.54(9) . . . . ?
B9 C2 B1 B2 -63.75(10) . . . . ?
B9 C2 B1 B5 37.51(8) . . . . ?
B9 C2 B1 B6 -0.96(11) . . . . ?
B9 C2 B4 C1 140.95(8) . . . . ?
B9 C2 B4 B3 101.25(9) . . . . ?
B9 C2 B4 B8 38.47(8) . . . . ?
B9 C2 B5 B1 -141.41(9) . . . . ?
B9 C2 B5 B6 -102.51(9) . . . . ?
B9 C2 B5 B10 -39.53(8) . . . . ?
B9 B4 B8 B3 138.23(9) . . . . ?
B9 B4 B8 B7 100.93(9) . . . . ?
B9 B4 B8 B10 38.22(8) . . . . ?
B9 B5 B6 B1 -99.06(9) . . . . ?
B9 B5 B6 B2 -62.28(11) . . . . ?
B9 B5 B6 B7 1.12(11) . . . . ?
B9 B5 B6 B10 37.77(8) . . . . ?
B9 B5 B10 B6 -137.77(9) . . . . ?
B9 B5 B10 B7 -100.82(9) . . . . ?
B9 B5 B10 B8 -37.28(8) . . . . ?
B9 B8 B10 B5 37.58(8) . . . . ?
B9 B8 B10 B6 100.53(9) . . . . ?
B9 B8 B10 B7 138.62(9) . . . . ?
B10 B5 B6 B1 -136.83(9) . . . . ?
B10 B5 B6 B2 -100.05(10) . . . . ?
B10 B5 B6 B7 -36.65(8) . . . . ?
B10 B5 B9 C2 134.74(8) . . . . ?
B10 B5 B9 B4 101.33(9) . . . . ?
B10 B5 B9 B8 37.87(8) . . . . ?
B10 B6 B7 B2 -137.23(9) . . . . ?
B10 B6 B7 B3 -101.20(9) . . . . ?
B10 B6 B7 B8 -38.34(8) . . . . ?
B10 B7 B8 B3 -137.42(9) . . . . ?
B10 B7 B8 B4 -100.77(9) . . . . ?
B10 B7 B8 B9 -36.84(8) . . . . ?
B10 B8 B9 C2 -99.14(9) . . . . ?
B10 B8 B9 B4 -137.01(9) . . . . ?
B10 B8 B9 B5 -37.51(8) . . . . ?
O1S C1S C2S C3S 19.3(6) . . . . ?
C1S O1S C4S C3S 50.1(7) . . . . ?
C1S C2S C3S C4S 9.8(6) . . . . ?
C2S C3S C4S O1S -35.5(7) . . . . ?
C4S O1S C1S C2S -45.0(7) . . . . ?
O2S C5S C6S C7S -10.1(6) . . . . ?
C5S O2S C8S C7S -53.7(5) . . . . ?
C5S C6S C7S C8S -22.3(6) . . . . ?
C6S C7S C8S O2S 49.0(5) . . . . ?
C8S O2S C5S C6S 39.6(5) . . . . ?
O3S C9S C10S C11S 36.6(11) . . . . ?
C9S O3S C12S C11S -5.2(10) . . . . ?
C9S C10S C11S C12S -35.9(11) . . . . ?
C10S C11S C12S O3S 24.7(11) . . . . ?
C12S O3S C9S C10S -21.6(10) . . . . ?
O4S C13S C14S C15S 12.5(11) . . . . ?
C13S O4S C16S C15S 14.9(9) . . . . ?
C13S C14S C15S C16S -1.9(9) . . . . ?
C14S C15S C16S O4S -6.6(9) . . . . ?
C16S O4S C13S C14S -18.4(11) . . . . ?
O5S C17S C18S C19S 24.7(6) . . . . ?
C17S O5S C20S C19S 43.2(6) . . . . ?
C17S C18S C19S C20S 1.7(8) . . . . ?
C18S C19S C20S O5S -27.2(7) . . . . ?
C20S O5S C17S C18S -36.9(4) . . . . ?
O6S C21S C22S C23S -53.4(7) . . . . ?
C21S O6S C24S C23S -23.4(7) . . . . ?
C21S C22S C23S C24S 34.0(7) . . . . ?
C22S C23S C24S O6S -8.2(8) . . . . ?
C24S O6S C21S C22S 48.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cj117
_database_code_depnum_ccdc_archive 'CCDC 2078643'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H10 B10 I, C16 H32 K O8'
_chemical_formula_sum            'C18 H42 B10 I K O8'
_chemical_formula_weight         660.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2342(4)
_cell_length_b                   15.5074(5)
_cell_length_c                   16.1469(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.250(2)
_cell_angle_gamma                90
_cell_volume                     3061.04(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      2.435
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.4005
_exptl_absorpt_correction_T_min  0.3297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.8232.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144478
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_min         1.262
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                17021
_reflns_number_total             17911
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.163(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         17911
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.029
_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)+(0.0527P)²+3.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.837(17)
 0.163(17)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
3. Rigid bond restraints
 C43B, C44B, O43B, O42B, C42B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O21, C28, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O31, C31, C38
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
4. Uiso/Uaniso restraints and constraints
Uanis(C44A) = Uanis(C43B)
Uanis(C48A) = Uanis(C47B)
Uanis(C46A) = Uanis(C45B)
Uanis(C41B) = Uanis(C42A)
Uanis(O43B) = Uanis(O43A)
Uanis(C55B) = Uanis(C56A)
Uanis(C54A) = Uanis(C53B)
Uanis(C52A) = Uanis(C51B)
Uanis(C57B) = Uanis(C58A)
5. Same fragment restrains
{O21, O22, O23, O24, C21, C22, C23, C24, C25, C26, C27, C28} sigma for 1-2:
0.015, 1-3: 0.04
as
{O41A, O42A, O43A, O44A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A}
{O21, O22, O23, O24, C21, C22, C23, C24, C25, C26, C27, C28} sigma for 1-2:
0.015, 1-3: 0.04
as
{O41B, O42B, O43B, O44B, C41B, C42B, C43B, C44B, C45B, C46B, C47B, C48B}
{O21, O22, O23, O24, C21, C22, C23, C24, C25, C26, C27, C28} sigma for 1-2:
0.015, 1-3: 0.04
as
{O51A, O52A, O53A, O54A, C51A, C52A, C53A, C54A, C55A, C56A, C57A, C58A}
{O21, O22, O23, O24, C21, C22, C23, C24, C25, C26, C27, C28} sigma for 1-2:
0.015, 1-3: 0.04
as
{O54B, O55B, O56B, O57B, C51B, C52B, C53B, C54B, C55B, C56B, C57B, C58B}
6. Others
 Sof(O41B)=Sof(O42B)=Sof(O43B)=Sof(O44B)=Sof(C41B)=Sof(H41C)=Sof(H41D)=
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(O41A)=Sof(O42A)=Sof(O43A)=Sof(O44A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=FVAR(1)
 Sof(O54B)=Sof(O55B)=Sof(O56B)=Sof(O57B)=Sof(C51B)=Sof(H51C)=Sof(H51D)=
 Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53C)=Sof(H53D)=Sof(C54B)=
 Sof(H54C)=Sof(H54D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56C)=
 Sof(H56D)=Sof(C57B)=Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58C)=Sof(H58D)=1-FVAR(2)
 Sof(O51A)=Sof(O52A)=Sof(O53A)=Sof(O54A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(C54A)=
 Sof(H54A)=Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C56A)=Sof(H56A)=
 Sof(H56B)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58A)=Sof(H58B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B), C41A(H41A,H41B), C42A(H42A,H42B), C43A(H43A,
 H43B), C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,H47B),
 C48A(H48A,H48B), C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,
 H44D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,H48D),
 C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,H53B), C54A(H54A,H54B), C55A(H55A,
 H55B), C56A(H56A,H56B), C57A(H57A,H57B), C58A(H58A,H58B), C51B(H51C,H51D),
 C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D), C55B(H55C,H55D), C56B(H56C,
 H56D), C57B(H57C,H57D), C58B(H58C,H58D)
7.b Boron cage BH refined with riding coordinates:
 B1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.54619(3) 0.80147(2) 0.02581(2) 0.03916(9) Uani 1 1 d . . . . .
C1 C 0.4748(3) 0.6219(3) 0.2596(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.4938(4) 0.5242(3) 0.2182(3) 0.0307(9) Uani 1 1 d . . . . .
H2A H 0.478(5) 0.481(4) 0.258(4) 0.028(14) Uiso 1 1 d . . . . .
B1 B 0.3812(4) 0.5790(4) 0.1891(3) 0.0287(10) Uani 1 1 d . . . . .
H1 H 0.296176 0.562372 0.206838 0.034 Uiso 1 1 calc R . . . .
B2 B 0.4248(4) 0.6848(3) 0.1798(3) 0.0238(8) Uani 1 1 d . . . . .
H2 H 0.386(7) 0.731(6) 0.195(5) 0.06(2) Uiso 1 1 d . . . . .
B3 B 0.5628(4) 0.6896(3) 0.2122(3) 0.0221(8) Uani 1 1 d . . . . .
H3 H 0.602(6) 0.733(5) 0.244(5) 0.048(19) Uiso 1 1 d . . . . .
B4 B 0.6040(4) 0.5860(4) 0.2406(3) 0.0295(10) Uani 1 1 d . . . . .
H4 H 0.659(5) 0.562(4) 0.288(4) 0.032(15) Uiso 1 1 d . . . . .
B5 B 0.4551(5) 0.5152(3) 0.1174(3) 0.0319(10) Uani 1 1 d . . . . .
H5 H 0.425(6) 0.449(5) 0.089(4) 0.044(18) Uiso 1 1 d . . . . .
B6 B 0.4117(4) 0.6196(3) 0.0891(3) 0.0254(9) Uani 1 1 d . . . . .
H6 H 0.353(4) 0.634(4) 0.040(3) 0.021(12) Uiso 1 1 d . . . . .
B7 B 0.5266(4) 0.6886(3) 0.1043(3) 0.0225(8) Uani 1 1 d . . . . .
B8 B 0.6410(4) 0.6267(3) 0.1419(3) 0.0253(9) Uani 1 1 d . . . . .
H8 H 0.723(5) 0.644(4) 0.130(4) 0.025(13) Uiso 1 1 d . . . . .
B9 B 0.5951(5) 0.5185(4) 0.1490(3) 0.0310(10) Uani 1 1 d . . . . .
H9 H 0.657(5) 0.465(4) 0.156(4) 0.034(15) Uiso 1 1 d . . . . .
B10 B 0.5470(4) 0.5825(3) 0.0660(3) 0.0261(9) Uani 1 1 d . . . . .
H10 H 0.562(5) 0.569(4) -0.004(4) 0.037(17) Uiso 1 1 d . . . . .
I2 I 0.08494(4) 0.21940(3) 0.46767(2) 0.05013(12) Uani 1 1 d . . . . .
C11 C -0.0158(4) 0.3854(3) 0.2241(3) 0.0301(9) Uani 1 1 d . . . . .
C12 C -0.1199(4) 0.4426(3) 0.2600(3) 0.0299(9) Uani 1 1 d . . . . .
H12A H -0.154(5) 0.485(4) 0.218(4) 0.030(15) Uiso 1 1 d . . . . .
B11 B -0.1388(4) 0.3373(4) 0.2401(3) 0.0275(9) Uani 1 1 d . . . . .
H11 H -0.199(5) 0.311(4) 0.184(4) 0.032(14) Uiso 1 1 d . . . . .
B12 B -0.0156(4) 0.2888(3) 0.2749(3) 0.0256(9) Uani 1 1 d . . . . .
H12 H 0.013(5) 0.229(4) 0.236(4) 0.031 Uiso 1 1 d R . . . .
B13 B 0.0742(4) 0.3694(4) 0.3077(4) 0.0309(10) Uani 1 1 d . . . . .
H13 H 0.159(7) 0.376(6) 0.290(6) 0.07(2) Uiso 1 1 d . . . . .
B14 B 0.0070(5) 0.4684(4) 0.2939(4) 0.0364(12) Uani 1 1 d . . . . .
H14 H 0.033(5) 0.526(4) 0.275(4) 0.028(14) Uiso 1 1 d . . . . .
B15 B -0.1979(4) 0.3890(4) 0.3272(3) 0.0275(9) Uani 1 1 d . . . . .
H15 H -0.279(4) 0.401(3) 0.323(3) 0.010(10) Uiso 1 1 d . . . . .
B16 B -0.1307(4) 0.2878(3) 0.3397(3) 0.0249(9) Uani 1 1 d . . . . .
H16 H -0.176(4) 0.225(4) 0.342(4) 0.027(13) Uiso 1 1 d . . . . .
B17 B 0.0022(4) 0.3096(3) 0.3826(3) 0.0251(8) Uani 1 1 d . . . . .
B18 B 0.0187(4) 0.4227(3) 0.3959(3) 0.0280(9) Uani 1 1 d . . . . .
H18 H 0.077(4) 0.447(4) 0.444(3) 0.018(12) Uiso 1 1 d . . . . .
B19 B -0.1062(4) 0.4712(3) 0.3615(3) 0.0297(10) Uani 1 1 d . . . . .
H19 H -0.127(5) 0.534(4) 0.378(4) 0.024(13) Uiso 1 1 d . . . . .
B20 B -0.1089(4) 0.3715(3) 0.4151(3) 0.0244(8) Uani 1 1 d . . . . .
H20 H -0.143(4) 0.370(4) 0.482(3) 0.019(12) Uiso 1 1 d . . . . .
K1 K 0.44968(8) 0.60694(7) 0.63085(5) 0.02787(18) Uani 1 1 d . . . . .
O21 O 0.4671(4) 0.7391(3) 0.5163(2) 0.0443(9) Uani 1 1 d D U . . .
O22 O 0.2992(3) 0.6108(3) 0.4999(2) 0.0438(10) Uani 1 1 d D . . . .
O23 O 0.4449(3) 0.4716(3) 0.5075(2) 0.0365(8) Uani 1 1 d D . . . .
O24 O 0.6155(3) 0.5976(3) 0.5250(2) 0.0355(7) Uani 1 1 d D . . . .
C21 C 0.3905(6) 0.7411(4) 0.4489(3) 0.0464(13) Uani 1 1 d D U . . .
H21A H 0.418912 0.708544 0.401578 0.056 Uiso 1 1 calc R . . . .
H21B H 0.377207 0.801366 0.431075 0.056 Uiso 1 1 calc R . . . .
C22 C 0.2852(4) 0.7008(4) 0.4761(3) 0.0429(13) Uani 1 1 d D . . . .
H22A H 0.258052 0.733600 0.523717 0.051 Uiso 1 1 calc R . . . .
H22B H 0.229297 0.704729 0.430222 0.051 Uiso 1 1 calc R . . . .
C23 C 0.3037(4) 0.5556(4) 0.4318(3) 0.0392(11) Uani 1 1 d D . . . .
H23A H 0.356805 0.577509 0.392119 0.047 Uiso 1 1 calc R . . . .
H23B H 0.230974 0.551504 0.402969 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3392(4) 0.4683(4) 0.4646(3) 0.0355(10) Uani 1 1 d D . . . .
H24A H 0.284257 0.446844 0.503068 0.043 Uiso 1 1 calc R . . . .
H24B H 0.342208 0.427173 0.417920 0.043 Uiso 1 1 calc R . . . .
C25 C 0.5331(5) 0.4733(3) 0.4534(3) 0.0366(10) Uani 1 1 d D . . . .
H25A H 0.513805 0.508991 0.404106 0.044 Uiso 1 1 calc R . . . .
H25B H 0.549662 0.414172 0.434534 0.044 Uiso 1 1 calc R . . . .
C26 C 0.6312(4) 0.5110(3) 0.4997(3) 0.0308(9) Uani 1 1 d D . . . .
H26A H 0.648430 0.475197 0.549336 0.037 Uiso 1 1 calc R . . . .
H26B H 0.694947 0.508490 0.463848 0.037 Uiso 1 1 calc R . . . .
C27 C 0.6176(4) 0.6575(4) 0.4599(3) 0.0383(11) Uani 1 1 d D . . . .
H27A H 0.569335 0.638217 0.412898 0.046 Uiso 1 1 calc R . . . .
H27B H 0.692933 0.663428 0.440288 0.046 Uiso 1 1 calc R . . . .
C28 C 0.5778(5) 0.7437(3) 0.4933(3) 0.0381(11) Uani 1 1 d D U . . .
H28A H 0.624377 0.760580 0.542149 0.046 Uiso 1 1 calc R . . . .
H28B H 0.584954 0.788672 0.450330 0.046 Uiso 1 1 calc R . . . .
O31 O 0.3651(4) 0.6835(4) 0.7666(3) 0.0574(12) Uani 1 1 d . U . . .
O32 O 0.4210(4) 0.5100(4) 0.7698(3) 0.0529(12) Uani 1 1 d . . . . .
O33 O 0.6358(3) 0.5520(3) 0.7238(3) 0.0467(10) Uani 1 1 d . . . . .
O34 O 0.5800(4) 0.7276(4) 0.7186(3) 0.0615(14) Uani 1 1 d . . . . .
C31 C 0.3051(5) 0.6135(6) 0.8132(4) 0.0625(17) Uani 1 1 d . U . . .
H31A H 0.272617 0.639401 0.862605 0.075 Uiso 1 1 calc R . . . .
H31B H 0.244587 0.590802 0.777018 0.075 Uiso 1 1 calc R . . . .
C32 C 0.3757(6) 0.5423(7) 0.8396(4) 0.062(2) Uani 1 1 d . . . . .
H32A H 0.433735 0.562832 0.879301 0.075 Uiso 1 1 calc R . . . .
H32B H 0.332757 0.497136 0.866947 0.075 Uiso 1 1 calc R . . . .
C33 C 0.5239(6) 0.4578(4) 0.7867(5) 0.0560(17) Uani 1 1 d . . . . .
H33A H 0.514999 0.421958 0.836683 0.067 Uiso 1 1 calc R . . . .
H33B H 0.535127 0.418611 0.739344 0.067 Uiso 1 1 calc R . . . .
C34 C 0.6199(5) 0.5130(5) 0.7991(4) 0.0491(15) Uani 1 1 d . . . . .
H34A H 0.607095 0.556825 0.842193 0.059 Uiso 1 1 calc R . . . .
H34B H 0.684643 0.478219 0.816547 0.059 Uiso 1 1 calc R . . . .
C35 C 0.7145(4) 0.6273(5) 0.7280(4) 0.0494(16) Uani 1 1 d . . . . .
H35A H 0.782322 0.609460 0.758786 0.059 Uiso 1 1 calc R . . . .
H35B H 0.734301 0.642903 0.670996 0.059 Uiso 1 1 calc R . . . .
C36 C 0.6695(6) 0.7036(5) 0.7682(4) 0.0541(16) Uani 1 1 d . . . . .
H36A H 0.647117 0.689486 0.824895 0.065 Uiso 1 1 calc R . . . .
H36B H 0.724218 0.750631 0.771644 0.065 Uiso 1 1 calc R . . . .
C37 C 0.4999(9) 0.7838(4) 0.7653(6) 0.075(3) Uani 1 1 d . . . . .
H37A H 0.541885 0.826187 0.799644 0.090 Uiso 1 1 calc R . . . .
H37B H 0.453352 0.816315 0.724678 0.090 Uiso 1 1 calc R . . . .
C38 C 0.4279(7) 0.7325(6) 0.8202(5) 0.073(2) Uani 1 1 d . U . . .
H38A H 0.472229 0.695601 0.858595 0.088 Uiso 1 1 calc R . . . .
H38B H 0.381694 0.771026 0.852969 0.088 Uiso 1 1 calc R . . . .
K2 K 0.03304(8) 0.40226(7) -0.14145(5) 0.02717(18) Uani 1 1 d . . . . .
O41A O 0.0337(5) 0.2682(3) -0.0263(3) 0.0363(11) Uani 0.792(5) 1 d D . P A 1
O42A O -0.1551(4) 0.3734(4) -0.0561(3) 0.0335(10) Uani 0.792(5) 1 d D . P A 1
O43A O -0.0291(4) 0.5253(3) -0.0286(2) 0.0271(8) Uani 0.792(5) 1 d D . P A 1
O44A O 0.1598(3) 0.4205(4) -0.0005(3) 0.0321(10) Uani 0.792(5) 1 d D . P A 1
C41A C -0.0579(6) 0.2632(4) 0.0247(4) 0.0371(15) Uani 0.792(5) 1 d D . P A 1
H41A H -0.048407 0.303391 0.072075 0.045 Uiso 0.792(5) 1 calc R . P A 1
H41B H -0.065218 0.204001 0.046688 0.045 Uiso 0.792(5) 1 calc R . P A 1
C42A C -0.1583(7) 0.2870(6) -0.0269(8) 0.0402(16) Uani 0.792(5) 1 d D . P A 1
H42A H -0.165350 0.247414 -0.074960 0.048 Uiso 0.792(5) 1 calc R . P A 1
H42B H -0.223608 0.279321 0.006598 0.048 Uiso 0.792(5) 1 calc R . P A 1
C43A C -0.1851(5) 0.4343(5) 0.0047(4) 0.0370(14) Uani 0.792(5) 1 d D . P A 1
H43A H -0.151362 0.418623 0.059334 0.044 Uiso 0.792(5) 1 calc R . P A 1
H43B H -0.265528 0.434892 0.009313 0.044 Uiso 0.792(5) 1 calc R . P A 1
C44A C -0.1452(6) 0.5232(5) -0.0215(5) 0.0328(16) Uani 0.792(5) 1 d D . P A 1
H44A H -0.180972 0.538869 -0.075471 0.039 Uiso 0.792(5) 1 calc R . P A 1
H44B H -0.166705 0.566547 0.019874 0.039 Uiso 0.792(5) 1 calc R . P A 1
C45A C 0.0303(5) 0.5280(4) 0.0487(3) 0.0299(12) Uani 0.792(5) 1 d D . P A 1
H45A H -0.000657 0.486269 0.087784 0.036 Uiso 0.792(5) 1 calc R . P A 1
H45B H 0.026228 0.586409 0.073127 0.036 Uiso 0.792(5) 1 calc R . P A 1
C46A C 0.1472(7) 0.5053(5) 0.0329(7) 0.0336(14) Uani 0.792(5) 1 d D . P A 1
H46A H 0.176602 0.547787 -0.006181 0.040 Uiso 0.792(5) 1 calc R . P A 1
H46B H 0.190944 0.509679 0.085627 0.040 Uiso 0.792(5) 1 calc R . P A 1
C47A C 0.1607(5) 0.3549(4) 0.0603(4) 0.0354(14) Uani 0.792(5) 1 d D . P A 1
H47A H 0.104346 0.366607 0.101219 0.042 Uiso 0.792(5) 1 calc R . P A 1
H47B H 0.232997 0.352530 0.089985 0.042 Uiso 0.792(5) 1 calc R . P A 1
C48A C 0.1370(7) 0.2699(5) 0.0167(6) 0.0411(18) Uani 0.792(5) 1 d D . P A 1
H48A H 0.194817 0.258700 -0.023092 0.049 Uiso 0.792(5) 1 calc R . P A 1
H48B H 0.139729 0.222858 0.058252 0.049 Uiso 0.792(5) 1 calc R . P A 1
O41B O -0.0373(17) 0.2730(11) -0.0392(10) 0.043(5) Uani 0.208(5) 1 d D . P A 2
O42B O -0.1579(12) 0.4294(12) -0.0533(9) 0.036(4) Uani 0.208(5) 1 d D U P A 2
O43B O 0.0352(13) 0.5273(10) -0.0184(9) 0.0271(8) Uani 0.208(5) 1 d D U P A 2
O44B O 0.1559(12) 0.3691(10) -0.0039(10) 0.029(3) Uani 0.208(5) 1 d D . P A 2
C41B C -0.152(2) 0.276(2) -0.033(3) 0.0402(16) Uani 0.208(5) 1 d D . P A 2
H41C H -0.175433 0.228552 0.003050 0.048 Uiso 0.208(5) 1 calc R . P A 2
H41D H -0.186918 0.267066 -0.088947 0.048 Uiso 0.208(5) 1 calc R . P A 2
C42B C -0.1878(17) 0.3607(14) 0.0011(13) 0.038(5) Uani 0.208(5) 1 d D U P A 2
H42C H -0.268059 0.360455 0.006778 0.045 Uiso 0.208(5) 1 calc R . P A 2
H42D H -0.152741 0.369812 0.056720 0.045 Uiso 0.208(5) 1 calc R . P A 2
C43B C -0.162(2) 0.5095(17) -0.012(2) 0.0328(16) Uani 0.208(5) 1 d D U P A 2
H43C H -0.221485 0.507951 0.027298 0.039 Uiso 0.208(5) 1 calc R . P A 2
H43D H -0.180009 0.554884 -0.053836 0.039 Uiso 0.208(5) 1 calc R . P A 2
C44B C -0.0562(16) 0.5334(13) 0.0338(13) 0.033(4) Uani 0.208(5) 1 d D U P A 2
H44C H -0.061735 0.593129 0.054958 0.040 Uiso 0.208(5) 1 calc R . P A 2
H44D H -0.044620 0.494520 0.081961 0.040 Uiso 0.208(5) 1 calc R . P A 2
C45B C 0.138(2) 0.5208(18) 0.026(3) 0.0336(14) Uani 0.208(5) 1 d D . P A 2
H45C H 0.139990 0.562887 0.071838 0.040 Uiso 0.208(5) 1 calc R . P A 2
H45D H 0.196855 0.535782 -0.011885 0.040 Uiso 0.208(5) 1 calc R . P A 2
C46B C 0.1578(15) 0.4319(12) 0.0600(12) 0.031(5) Uani 0.208(5) 1 d D . P A 2
H46C H 0.229780 0.430471 0.090144 0.037 Uiso 0.208(5) 1 calc R . P A 2
H46D H 0.100960 0.417969 0.099866 0.037 Uiso 0.208(5) 1 calc R . P A 2
C47B C 0.144(2) 0.2853(16) 0.028(3) 0.0411(18) Uani 0.208(5) 1 d D . P A 2
H47C H 0.180836 0.281689 0.083646 0.049 Uiso 0.208(5) 1 calc R . P A 2
H47D H 0.178777 0.243279 -0.008512 0.049 Uiso 0.208(5) 1 calc R . P A 2
C48B C 0.0239(18) 0.2624(15) 0.0350(13) 0.036(5) Uani 0.208(5) 1 d D . P A 2
H48C H 0.018215 0.201623 0.053081 0.043 Uiso 0.208(5) 1 calc R . P A 2
H48D H -0.007873 0.299035 0.078085 0.043 Uiso 0.208(5) 1 calc R . P A 2
O51A O 0.1254(6) 0.2750(4) -0.2337(4) 0.0372(16) Uani 0.612(9) 1 d D . P A 1
O52A O 0.1519(7) 0.4502(5) -0.2774(5) 0.050(2) Uani 0.612(9) 1 d D . P A 1
O53A O -0.0791(9) 0.4662(7) -0.2768(7) 0.065(4) Uani 0.612(9) 1 d D . P A 1
O54A O -0.1016(6) 0.2903(6) -0.2319(5) 0.049(2) Uani 0.612(9) 1 d D . P A 1
C51A C 0.1769(7) 0.2980(8) -0.3070(6) 0.049(3) Uani 0.612(9) 1 d D . P A 1
H51A H 0.122490 0.301452 -0.353900 0.058 Uiso 0.612(9) 1 calc R . P A 1
H51B H 0.232608 0.254335 -0.320459 0.058 Uiso 0.612(9) 1 calc R . P A 1
C52A C 0.2298(12) 0.3838(9) -0.2923(15) 0.054(3) Uani 0.612(9) 1 d D . P A 1
H52A H 0.281849 0.379640 -0.243950 0.065 Uiso 0.612(9) 1 calc R . P A 1
H52B H 0.271863 0.399560 -0.341200 0.065 Uiso 0.612(9) 1 calc R . P A 1
C53A C 0.0943(13) 0.4786(9) -0.3501(7) 0.082(5) Uani 0.612(9) 1 d D . P A 1
H53A H 0.075764 0.429137 -0.386727 0.099 Uiso 0.612(9) 1 calc R . P A 1
H53B H 0.139313 0.519834 -0.380899 0.099 Uiso 0.612(9) 1 calc R . P A 1
C54A C -0.0091(13) 0.5222(12) -0.3222(15) 0.077(5) Uani 0.612(9) 1 d D . P A 1
H54A H 0.011593 0.572231 -0.286886 0.092 Uiso 0.612(9) 1 calc R . P A 1
H54B H -0.050596 0.544358 -0.371616 0.092 Uiso 0.612(9) 1 calc R . P A 1
C55A C -0.1469(9) 0.4071(8) -0.3233(7) 0.068(5) Uani 0.612(9) 1 d D . P A 1
H55A H -0.104753 0.381290 -0.368160 0.082 Uiso 0.612(9) 1 calc R . P A 1
H55B H -0.210133 0.438324 -0.349105 0.082 Uiso 0.612(9) 1 calc R . P A 1
C56A C -0.1865(12) 0.3380(11) -0.2685(15) 0.061(4) Uani 0.612(9) 1 d D . P A 1
H56A H -0.229923 0.364277 -0.224597 0.073 Uiso 0.612(9) 1 calc R . P A 1
H56B H -0.235352 0.298945 -0.301362 0.073 Uiso 0.612(9) 1 calc R . P A 1
C57A C -0.0543(8) 0.2285(7) -0.2833(8) 0.054(3) Uani 0.612(9) 1 d D . P A 1
H57A H -0.044567 0.252821 -0.339257 0.065 Uiso 0.612(9) 1 calc R . P A 1
H57B H -0.101858 0.177043 -0.288714 0.065 Uiso 0.612(9) 1 calc R . P A 1
C58A C 0.0560(11) 0.2042(9) -0.2432(16) 0.050(2) Uani 0.612(9) 1 d D . P A 1
H58A H 0.044599 0.178253 -0.188248 0.060 Uiso 0.612(9) 1 calc R . P A 1
H58B H 0.091207 0.160319 -0.277881 0.060 Uiso 0.612(9) 1 calc R . P A 1
O54B O 0.1724(9) 0.3122(7) -0.2411(6) 0.037(2) Uani 0.388(9) 1 d D . P A 2
O55B O 0.1020(7) 0.4787(6) -0.2867(6) 0.030(2) Uani 0.388(9) 1 d D . P A 2
O56B O -0.1177(11) 0.4329(10) -0.2702(8) 0.048(4) Uani 0.388(9) 1 d D . P A 2
O57B O -0.0473(10) 0.2650(8) -0.2238(7) 0.045(3) Uani 0.388(9) 1 d D . P A 2
C51B C 0.2354(18) 0.3671(18) -0.289(2) 0.054(3) Uani 0.388(9) 1 d D . P A 2
H51C H 0.281378 0.332219 -0.325333 0.065 Uiso 0.388(9) 1 calc R . P A 2
H51D H 0.284650 0.401824 -0.251973 0.065 Uiso 0.388(9) 1 calc R . P A 2
C52B C 0.1645(14) 0.4262(11) -0.3410(11) 0.055(5) Uani 0.388(9) 1 d D . P A 2
H52C H 0.210308 0.463177 -0.375601 0.066 Uiso 0.388(9) 1 calc R . P A 2
H52D H 0.114760 0.392121 -0.378122 0.066 Uiso 0.388(9) 1 calc R . P A 2
C53B C 0.0171(18) 0.5226(16) -0.331(3) 0.077(5) Uani 0.388(9) 1 d D . P A 2
H53C H 0.044486 0.542585 -0.384683 0.092 Uiso 0.388(9) 1 calc R . P A 2
H53D H -0.004228 0.574003 -0.299219 0.092 Uiso 0.388(9) 1 calc R . P A 2
C54B C -0.0837(11) 0.4655(11) -0.3475(7) 0.042(4) Uani 0.388(9) 1 d D . P A 2
H54C H -0.143423 0.499562 -0.374622 0.050 Uiso 0.388(9) 1 calc R . P A 2
H54D H -0.065534 0.417168 -0.384576 0.050 Uiso 0.388(9) 1 calc R . P A 2
C55B C -0.1833(18) 0.3586(12) -0.280(3) 0.061(4) Uani 0.388(9) 1 d D . P A 2
H55C H -0.233243 0.366745 -0.329428 0.073 Uiso 0.388(9) 1 calc R . P A 2
H55D H -0.228890 0.352677 -0.231331 0.073 Uiso 0.388(9) 1 calc R . P A 2
C56B C -0.1205(13) 0.2768(10) -0.2909(10) 0.049(4) Uani 0.388(9) 1 d D . P A 2
H56C H -0.171804 0.227477 -0.294957 0.059 Uiso 0.388(9) 1 calc R . P A 2
H56D H -0.080154 0.279487 -0.342762 0.059 Uiso 0.388(9) 1 calc R . P A 2
C57B C 0.0351(17) 0.2038(15) -0.236(2) 0.050(2) Uani 0.388(9) 1 d D . P A 2
H57C H 0.003581 0.153528 -0.266039 0.060 Uiso 0.388(9) 1 calc R . P A 2
H57D H 0.064435 0.183352 -0.181167 0.060 Uiso 0.388(9) 1 calc R . P A 2
C58B C 0.1269(13) 0.2414(9) -0.2840(8) 0.051(5) Uani 0.388(9) 1 d D . P A 2
H58C H 0.183801 0.197057 -0.291687 0.061 Uiso 0.388(9) 1 calc R . P A 2
H58D H 0.098467 0.259978 -0.339414 0.061 Uiso 0.388(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 B7 2.179(5) . ?
C1 C2 1.677(6) . ?
C1 B1 1.717(7) . ?
C1 B2 1.710(7) . ?
C1 B3 1.706(6) . ?
C1 B4 1.714(7) . ?
C2 B1 1.671(8) . ?
C2 B4 1.682(8) . ?
C2 B5 1.683(7) . ?
C2 B9 1.703(7) . ?
B1 B2 1.733(7) . ?
B1 B5 1.795(8) . ?
B1 B6 1.786(7) . ?
B2 B3 1.750(7) . ?
B2 B6 1.782(7) . ?
B2 B7 1.778(6) . ?
B3 B4 1.739(8) . ?
B3 B7 1.781(6) . ?
B3 B8 1.799(6) . ?
B4 B8 1.789(7) . ?
B4 B9 1.813(7) . ?
B5 B6 1.759(8) . ?
B5 B9 1.768(9) . ?
B5 B10 1.765(8) . ?
B6 B7 1.776(7) . ?
B6 B10 1.805(7) . ?
B7 B8 1.784(7) . ?
B7 B10 1.779(7) . ?
B8 B9 1.774(8) . ?
B8 B10 1.784(7) . ?
B9 B10 1.750(7) . ?
I2 B17 2.182(5) . ?
C11 C12 1.674(6) . ?
C11 B11 1.709(7) . ?
C11 B12 1.708(7) . ?
C11 B13 1.726(8) . ?
C11 B14 1.726(8) . ?
C12 B11 1.678(7) . ?
C12 B14 1.674(8) . ?
C12 B15 1.691(7) . ?
C12 B19 1.699(7) . ?
B11 B12 1.758(7) . ?
B11 B15 1.795(7) . ?
B11 B16 1.782(7) . ?
B12 B13 1.733(8) . ?
B12 B16 1.787(7) . ?
B12 B17 1.773(6) . ?
B13 B14 1.750(8) . ?
B13 B17 1.783(7) . ?
B13 B18 1.801(7) . ?
B14 B18 1.793(9) . ?
B14 B19 1.797(7) . ?
B15 B16 1.779(7) . ?
B15 B19 1.772(8) . ?
B15 B20 1.774(7) . ?
B16 B17 1.775(7) . ?
B16 B20 1.792(7) . ?
B17 B18 1.777(7) . ?
B17 B20 1.761(7) . ?
B18 B19 1.773(8) . ?
B18 B20 1.789(7) . ?
B19 B20 1.772(8) . ?
K1 O21 2.775(4) . ?
K1 O22 2.749(4) . ?
K1 O23 2.892(4) . ?
K1 O24 2.707(4) . ?
K1 O31 2.732(4) . ?
K1 O32 2.735(4) . ?
K1 O33 2.810(4) . ?
K1 O34 2.806(5) . ?
K1 C37 3.537(7) . ?
O21 C21 1.408(7) . ?
O21 C28 1.420(7) . ?
O22 C22 1.456(7) . ?
O22 C23 1.396(7) . ?
O23 C24 1.443(6) . ?
O23 C25 1.416(6) . ?
O24 C26 1.419(6) . ?
O24 C27 1.405(6) . ?
C21 C22 1.513(9) . ?
C23 C24 1.512(8) . ?
C25 C26 1.507(7) . ?
C27 C28 1.528(8) . ?
O31 C31 1.526(11) . ?
O31 C38 1.365(9) . ?
O32 C32 1.369(8) . ?
O32 C33 1.512(8) . ?
O33 C34 1.379(8) . ?
O33 C35 1.514(8) . ?
O34 C36 1.382(8) . ?
O34 C37 1.532(11) . ?
C31 C32 1.455(12) . ?
C33 C34 1.461(11) . ?
C35 C36 1.467(11) . ?
C37 C38 1.501(15) . ?
K2 O41A 2.789(5) . ?
K2 O42A 2.765(4) . ?
K2 O43A 2.765(4) . ?
K2 O44A 2.719(4) . ?
K2 O41B 2.756(17) . ?
K2 O42B 2.814(15) . ?
K2 O43B 2.776(15) . ?
K2 O44B 2.683(16) . ?
K2 O51A 2.742(7) . ?
K2 O52A 2.782(6) . ?
K2 O53A 2.722(10) . ?
K2 O54A 2.770(7) . ?
K2 O54B 2.768(9) . ?
K2 O55B 2.787(9) . ?
K2 O56B 2.765(13) . ?
K2 O57B 2.677(11) . ?
O41A C41A 1.418(8) . ?
O41A C48A 1.418(10) . ?
O42A C42A 1.422(12) . ?
O42A C43A 1.421(8) . ?
O43A C44A 1.430(8) . ?
O43A C45A 1.420(6) . ?
O44A C46A 1.431(11) . ?
O44A C47A 1.414(8) . ?
C41A C42A 1.502(12) . ?
C43A C44A 1.527(9) . ?
C45A C46A 1.504(11) . ?
C47A C48A 1.517(9) . ?
O41B C41B 1.408(18) . ?
O41B C48B 1.397(16) . ?
O42B C42B 1.436(16) . ?
O42B C43B 1.408(18) . ?
O43B C44B 1.430(15) . ?
O43B C45B 1.421(18) . ?
O44B C46B 1.417(16) . ?
O44B C47B 1.409(18) . ?
C41B C42B 1.502(19) . ?
C43B C44B 1.514(18) . ?
C45B C46B 1.502(18) . ?
C47B C48B 1.516(18) . ?
O51A C51A 1.409(11) . ?
O51A C58A 1.393(15) . ?
O52A C52A 1.429(15) . ?
O52A C53A 1.416(13) . ?
O53A C54A 1.440(15) . ?
O53A C55A 1.429(13) . ?
O54A C56A 1.389(15) . ?
O54A C57A 1.407(11) . ?
C51A C52A 1.496(16) . ?
C53A C54A 1.518(16) . ?
C55A C56A 1.483(16) . ?
C57A C58A 1.521(15) . ?
O54B C51B 1.402(17) . ?
O54B C58B 1.402(14) . ?
O55B C52B 1.438(13) . ?
O55B C53B 1.413(17) . ?
O56B C54B 1.423(14) . ?
O56B C55B 1.409(17) . ?
O57B C56B 1.390(14) . ?
O57B C57B 1.404(17) . ?
C51B C52B 1.497(18) . ?
C53B C54B 1.533(18) . ?
C55B C56B 1.496(17) . ?
C57B C58B 1.509(18) . ?

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
C2 C1 B1 59.0(3) . . ?
C2 C1 B2 105.4(3) . . ?
C2 C1 B3 106.1(3) . . ?
C2 C1 B4 59.5(3) . . ?
B2 C1 B1 60.7(3) . . ?
B2 C1 B4 110.9(3) . . ?
B3 C1 B1 110.9(3) . . ?
B3 C1 B2 61.6(3) . . ?
B3 C1 B4 61.1(3) . . ?
B4 C1 B1 110.6(3) . . ?
C1 C2 B4 61.4(3) . . ?
C1 C2 B5 115.0(4) . . ?
C1 C2 B9 115.1(4) . . ?
B1 C2 C1 61.7(3) . . ?
B1 C2 B4 114.5(4) . . ?
B1 C2 B5 64.7(3) . . ?
B1 C2 B9 117.1(4) . . ?
B4 C2 B5 116.7(4) . . ?
B4 C2 B9 64.7(3) . . ?
B5 C2 B9 63.0(3) . . ?
C1 B1 B2 59.4(3) . . ?
C1 B1 B5 107.6(4) . . ?
C1 B1 B6 107.8(3) . . ?
C2 B1 C1 59.3(3) . . ?
C2 B1 B2 104.7(4) . . ?
C2 B1 B5 58.0(3) . . ?
C2 B1 B6 103.5(3) . . ?
B2 B1 B5 107.6(4) . . ?
B2 B1 B6 60.8(3) . . ?
B6 B1 B5 58.8(3) . . ?
C1 B2 B1 59.8(3) . . ?
C1 B2 B3 59.1(3) . . ?
C1 B2 B6 108.3(3) . . ?
C1 B2 B7 107.2(3) . . ?
B1 B2 B3 108.1(4) . . ?
B1 B2 B6 61.1(3) . . ?
B1 B2 B7 108.5(3) . . ?
B3 B2 B6 108.9(3) . . ?
B3 B2 B7 60.6(3) . . ?
B7 B2 B6 59.9(3) . . ?
C1 B3 B2 59.3(3) . . ?
C1 B3 B4 59.7(3) . . ?
C1 B3 B7 107.3(3) . . ?
C1 B3 B8 108.1(3) . . ?
B2 B3 B7 60.5(3) . . ?
B2 B3 B8 108.6(3) . . ?
B4 B3 B2 107.8(3) . . ?
B4 B3 B7 108.0(3) . . ?
B4 B3 B8 60.7(3) . . ?
B7 B3 B8 59.8(2) . . ?
C1 B4 B3 59.2(3) . . ?
C1 B4 B8 108.2(3) . . ?
C1 B4 B9 107.9(4) . . ?
C2 B4 C1 59.2(3) . . ?
C2 B4 B3 104.4(4) . . ?
C2 B4 B8 103.7(3) . . ?
C2 B4 B9 58.2(3) . . ?
B3 B4 B8 61.3(3) . . ?
B3 B4 B9 108.0(3) . . ?
B8 B4 B9 59.0(3) . . ?
C2 B5 B1 57.3(3) . . ?
C2 B5 B6 104.2(3) . . ?
C2 B5 B9 59.1(3) . . ?
C2 B5 B10 104.2(4) . . ?
B6 B5 B1 60.3(3) . . ?
B6 B5 B9 109.1(4) . . ?
B6 B5 B10 61.6(3) . . ?
B9 B5 B1 107.7(4) . . ?
B10 B5 B1 108.8(4) . . ?
B10 B5 B9 59.4(3) . . ?
B1 B6 B10 107.5(3) . . ?
B2 B6 B1 58.1(3) . . ?
B2 B6 B10 107.3(3) . . ?
B5 B6 B1 60.8(3) . . ?
B5 B6 B2 107.0(3) . . ?
B5 B6 B7 106.8(3) . . ?
B5 B6 B10 59.4(3) . . ?
B7 B6 B1 106.2(3) . . ?
B7 B6 B2 60.0(3) . . ?
B7 B6 B10 59.6(3) . . ?
B2 B7 I1 121.4(3) . . ?
B2 B7 B3 58.9(3) . . ?
B2 B7 B8 108.0(3) . . ?
B2 B7 B10 108.6(3) . . ?
B3 B7 I1 122.2(3) . . ?
B3 B7 B8 60.6(3) . . ?
B6 B7 I1 120.5(3) . . ?
B6 B7 B2 60.2(3) . . ?
B6 B7 B3 107.8(3) . . ?
B6 B7 B8 109.2(3) . . ?
B6 B7 B10 61.0(3) . . ?
B8 B7 I1 121.8(3) . . ?
B10 B7 I1 121.4(3) . . ?
B10 B7 B3 108.3(3) . . ?
B10 B7 B8 60.1(3) . . ?
B4 B8 B3 58.0(3) . . ?
B7 B8 B3 59.6(2) . . ?
B7 B8 B4 105.7(3) . . ?
B7 B8 B10 59.8(3) . . ?
B9 B8 B3 107.1(3) . . ?
B9 B8 B4 61.1(3) . . ?
B9 B8 B7 106.6(3) . . ?
B9 B8 B10 58.9(3) . . ?
B10 B8 B3 107.3(3) . . ?
B10 B8 B4 107.3(4) . . ?
C2 B9 B4 57.1(3) . . ?
C2 B9 B5 58.0(3) . . ?
C2 B9 B8 103.5(3) . . ?
C2 B9 B10 104.0(4) . . ?
B5 B9 B4 106.2(4) . . ?
B5 B9 B8 108.3(3) . . ?
B8 B9 B4 59.8(3) . . ?
B10 B9 B4 107.8(4) . . ?
B10 B9 B5 60.2(3) . . ?
B10 B9 B8 60.8(3) . . ?
B5 B10 B6 59.0(3) . . ?
B5 B10 B7 106.5(3) . . ?
B5 B10 B8 108.0(3) . . ?
B7 B10 B6 59.4(3) . . ?
B7 B10 B8 60.1(3) . . ?
B8 B10 B6 107.9(3) . . ?
B9 B10 B5 60.4(3) . . ?
B9 B10 B6 107.8(3) . . ?
B9 B10 B7 107.8(3) . . ?
B9 B10 B8 60.2(3) . . ?
C12 C11 B11 59.4(3) . . ?
C12 C11 B12 106.5(3) . . ?
C12 C11 B13 106.0(3) . . ?
C12 C11 B14 59.0(3) . . ?
B11 C11 B13 111.0(3) . . ?
B11 C11 B14 110.3(3) . . ?
B12 C11 B11 61.9(3) . . ?
B12 C11 B13 60.6(3) . . ?
B12 C11 B14 110.0(4) . . ?
B14 C11 B13 60.9(3) . . ?
C11 C12 B11 61.3(3) . . ?
C11 C12 B15 114.7(4) . . ?
C11 C12 B19 115.2(4) . . ?
B11 C12 B15 64.4(3) . . ?
B11 C12 B19 116.5(4) . . ?
B14 C12 C11 62.1(3) . . ?
B14 C12 B11 114.5(4) . . ?
B14 C12 B15 116.5(4) . . ?
B14 C12 B19 64.4(3) . . ?
B15 C12 B19 63.0(3) . . ?
C11 B11 B12 59.0(3) . . ?
C11 B11 B15 107.9(4) . . ?
C11 B11 B16 107.8(3) . . ?
C12 B11 C11 59.2(3) . . ?
C12 B11 B12 104.2(4) . . ?
C12 B11 B15 58.2(3) . . ?
C12 B11 B16 104.1(3) . . ?
B12 B11 B15 107.9(3) . . ?
B12 B11 B16 60.7(3) . . ?
B16 B11 B15 59.6(3) . . ?
C11 B12 B11 59.1(3) . . ?
C11 B12 B13 60.2(3) . . ?
C11 B12 B16 107.6(3) . . ?
C11 B12 B17 108.0(4) . . ?
B11 B12 B16 60.3(3) . . ?
B11 B12 B17 107.8(3) . . ?
B13 B12 B11 108.3(4) . . ?
B13 B12 B16 109.4(3) . . ?
B13 B12 B17 61.1(3) . . ?
B17 B12 B16 59.8(3) . . ?
C11 B13 B12 59.2(3) . . ?
C11 B13 B14 59.5(3) . . ?
C11 B13 B17 106.8(3) . . ?
C11 B13 B18 107.7(3) . . ?
B12 B13 B14 107.7(4) . . ?
B12 B13 B17 60.5(3) . . ?
B12 B13 B18 108.6(3) . . ?
B14 B13 B17 107.5(3) . . ?
B14 B13 B18 60.6(3) . . ?
B17 B13 B18 59.4(3) . . ?
C11 B14 B13 59.5(3) . . ?
C11 B14 B18 108.1(4) . . ?
C11 B14 B19 107.8(4) . . ?
C12 B14 C11 59.0(3) . . ?
C12 B14 B13 104.9(4) . . ?
C12 B14 B18 104.2(4) . . ?
C12 B14 B19 58.5(3) . . ?
B13 B14 B18 61.1(3) . . ?
B13 B14 B19 108.3(4) . . ?
B18 B14 B19 59.2(3) . . ?
C12 B15 B11 57.5(3) . . ?
C12 B15 B16 103.7(3) . . ?
C12 B15 B19 58.7(3) . . ?
C12 B15 B20 104.1(3) . . ?
B16 B15 B11 59.8(3) . . ?
B19 B15 B11 107.3(3) . . ?
B19 B15 B16 108.4(3) . . ?
B19 B15 B20 60.0(3) . . ?
B20 B15 B11 107.8(3) . . ?
B20 B15 B16 60.6(3) . . ?
B11 B16 B12 59.0(3) . . ?
B11 B16 B20 107.6(3) . . ?
B12 B16 B20 106.9(3) . . ?
B15 B16 B11 60.5(3) . . ?
B15 B16 B12 107.3(3) . . ?
B15 B16 B20 59.6(3) . . ?
B17 B16 B11 106.7(3) . . ?
B17 B16 B12 59.7(3) . . ?
B17 B16 B15 106.8(3) . . ?
B17 B16 B20 59.2(3) . . ?
B12 B17 I2 122.5(3) . . ?
B12 B17 B13 58.3(3) . . ?
B12 B17 B16 60.5(3) . . ?
B12 B17 B18 107.9(4) . . ?
B13 B17 I2 122.1(3) . . ?
B16 B17 I2 121.2(3) . . ?
B16 B17 B13 107.7(3) . . ?
B16 B17 B18 109.5(3) . . ?
B18 B17 I2 120.6(3) . . ?
B18 B17 B13 60.8(3) . . ?
B20 B17 I2 120.4(3) . . ?
B20 B17 B12 108.9(3) . . ?
B20 B17 B13 109.0(4) . . ?
B20 B17 B16 60.9(3) . . ?
B20 B17 B18 60.8(3) . . ?
B14 B18 B13 58.3(3) . . ?
B17 B18 B13 59.8(3) . . ?
B17 B18 B14 105.9(4) . . ?
B17 B18 B20 59.2(3) . . ?
B19 B18 B13 107.1(4) . . ?
B19 B18 B14 60.5(3) . . ?
B19 B18 B17 106.8(3) . . ?
B19 B18 B20 59.6(3) . . ?
B20 B18 B13 107.0(3) . . ?
B20 B18 B14 107.2(4) . . ?
C12 B19 B14 57.1(3) . . ?
C12 B19 B15 58.3(3) . . ?
C12 B19 B18 104.0(3) . . ?
C12 B19 B20 103.9(4) . . ?
B15 B19 B14 106.6(4) . . ?
B15 B19 B18 108.6(4) . . ?
B18 B19 B14 60.3(3) . . ?
B20 B19 B14 107.7(4) . . ?
B20 B19 B15 60.1(3) . . ?
B20 B19 B18 60.6(3) . . ?
B15 B20 B16 59.8(3) . . ?
B15 B20 B18 107.8(3) . . ?
B17 B20 B15 107.6(3) . . ?
B17 B20 B16 59.9(3) . . ?
B17 B20 B18 60.1(3) . . ?
B17 B20 B19 107.5(3) . . ?
B18 B20 B16 108.1(3) . . ?
B19 B20 B15 60.0(3) . . ?
B19 B20 B16 107.8(3) . . ?
B19 B20 B18 59.7(3) . . ?
O21 K1 O23 94.40(11) . . ?
O21 K1 O33 119.88(15) . . ?
O21 K1 O34 77.72(13) . . ?
O21 K1 C37 79.66(18) . . ?
O22 K1 O21 62.48(13) . . ?
O22 K1 O23 59.41(12) . . ?
O22 K1 O33 157.14(13) . . ?
O22 K1 O34 136.40(15) . . ?
O22 K1 C37 123.39(18) . . ?
O23 K1 C37 169.7(2) . . ?
O24 K1 O21 62.60(12) . . ?
O24 K1 O22 90.67(11) . . ?
O24 K1 O23 61.44(11) . . ?
O24 K1 O31 147.84(15) . . ?
O24 K1 O32 127.72(14) . . ?
O24 K1 O33 73.08(12) . . ?
O24 K1 O34 85.97(15) . . ?
O24 K1 C37 108.2(2) . . ?
O31 K1 O21 104.80(15) . . ?
O31 K1 O22 110.15(12) . . ?
O31 K1 O23 150.44(15) . . ?
O31 K1 O32 61.03(17) . . ?
O31 K1 O33 91.60(12) . . ?
O31 K1 O34 61.98(18) . . ?
O31 K1 C37 39.9(2) . . ?
O32 K1 O21 165.62(15) . . ?
O32 K1 O22 122.64(14) . . ?
O32 K1 O23 99.59(15) . . ?
O32 K1 O33 61.48(14) . . ?
O32 K1 O34 92.32(15) . . ?
O32 K1 C37 87.0(2) . . ?
O33 K1 O23 98.15(12) . . ?
O33 K1 C37 77.87(18) . . ?
O34 K1 O23 145.85(16) . . ?
O34 K1 O33 60.01(15) . . ?
O34 K1 C37 24.7(2) . . ?
C21 O21 K1 117.7(3) . . ?
C21 O21 C28 114.2(4) . . ?
C28 O21 K1 108.1(3) . . ?
C22 O22 K1 107.0(3) . . ?
C23 O22 K1 123.1(3) . . ?
C23 O22 C22 112.8(4) . . ?
C24 O23 K1 110.5(3) . . ?
C25 O23 K1 114.6(3) . . ?
C25 O23 C24 113.3(4) . . ?
C26 O24 K1 110.3(3) . . ?
C27 O24 K1 118.3(3) . . ?
C27 O24 C26 113.8(4) . . ?
O21 C21 C22 108.4(5) . . ?
O22 C22 C21 112.3(4) . . ?
O22 C23 C24 107.0(4) . . ?
O23 C24 C23 112.1(4) . . ?
O23 C25 C26 108.2(4) . . ?
O24 C26 C25 113.3(4) . . ?
O24 C27 C28 107.4(4) . . ?
O21 C28 C27 111.6(4) . . ?
C31 O31 K1 106.9(4) . . ?
C38 O31 K1 121.9(5) . . ?
C38 O31 C31 110.7(6) . . ?
C32 O32 K1 122.9(5) . . ?
C32 O32 C33 114.1(5) . . ?
C33 O32 K1 108.0(3) . . ?
C34 O33 K1 117.7(3) . . ?
C34 O33 C35 114.3(5) . . ?
C35 O33 K1 106.9(3) . . ?
C36 O34 K1 122.3(4) . . ?
C36 O34 C37 112.1(6) . . ?
C37 O34 K1 105.5(4) . . ?
C32 C31 O31 113.1(5) . . ?
O32 C32 C31 106.9(5) . . ?
C34 C33 O32 111.7(5) . . ?
O33 C34 C33 106.1(6) . . ?
C36 C35 O33 113.1(5) . . ?
O34 C36 C35 105.2(6) . . ?
O34 C37 K1 49.9(3) . . ?
C38 C37 K1 81.9(4) . . ?
C38 C37 O34 112.9(5) . . ?
O31 C38 C37 104.5(7) . . ?
O42A K2 O41A 61.82(16) . . ?
O42A K2 O43A 61.80(14) . . ?
O42A K2 O52A 155.2(2) . . ?
O42A K2 O54A 70.84(18) . . ?
O43A K2 O41A 93.94(13) . . ?
O43A K2 O52A 120.10(18) . . ?
O43A K2 O54A 127.35(19) . . ?
O44A K2 O41A 62.16(16) . . ?
O44A K2 O42A 93.34(13) . . ?
O44A K2 O43A 62.54(14) . . ?
O44A K2 O51A 107.23(17) . . ?
O44A K2 O52A 109.5(2) . . ?
O44A K2 O53A 152.6(3) . . ?
O44A K2 O54A 144.6(2) . . ?
O41B K2 O42B 61.4(5) . . ?
O41B K2 O43B 94.2(4) . . ?
O41B K2 O54B 101.2(5) . . ?
O41B K2 O55B 157.7(4) . . ?
O41B K2 O56B 111.1(5) . . ?
O43B K2 O42B 61.2(4) . . ?
O43B K2 O55B 108.1(4) . . ?
O44B K2 O41B 62.8(5) . . ?
O44B K2 O42B 93.4(4) . . ?
O44B K2 O43B 63.4(4) . . ?
O44B K2 O54B 92.7(4) . . ?
O44B K2 O55B 126.9(4) . . ?
O44B K2 O56B 172.3(4) . . ?
O51A K2 O41A 80.52(18) . . ?
O51A K2 O42A 121.5(2) . . ?
O51A K2 O43A 169.76(15) . . ?
O51A K2 O52A 61.6(2) . . ?
O51A K2 O54A 60.8(2) . . ?
O52A K2 O41A 137.5(2) . . ?
O53A K2 O41A 142.7(3) . . ?
O53A K2 O42A 93.2(3) . . ?
O53A K2 O43A 97.8(2) . . ?
O53A K2 O51A 91.8(3) . . ?
O53A K2 O52A 62.1(3) . . ?
O53A K2 O54A 62.3(3) . . ?
O54A K2 O41A 82.5(2) . . ?
O54A K2 O52A 94.0(2) . . ?
O54B K2 O42B 155.8(5) . . ?
O54B K2 O43B 141.2(4) . . ?
O54B K2 O55B 60.8(3) . . ?
O55B K2 O42B 130.3(4) . . ?
O56B K2 O42B 79.2(4) . . ?
O56B K2 O43B 113.9(5) . . ?
O56B K2 O54B 93.3(4) . . ?
O56B K2 O55B 60.6(3) . . ?
O57B K2 O41B 66.5(4) . . ?
O57B K2 O42B 94.3(4) . . ?
O57B K2 O43B 154.7(4) . . ?
O57B K2 O44B 116.2(5) . . ?
O57B K2 O54B 62.1(3) . . ?
O57B K2 O55B 92.1(3) . . ?
O57B K2 O56B 62.7(4) . . ?
C41A O41A K2 116.5(4) . . ?
C48A O41A K2 107.0(5) . . ?
C48A O41A C41A 115.2(6) . . ?
C42A O42A K2 110.6(5) . . ?
C43A O42A K2 118.6(4) . . ?
C43A O42A C42A 112.8(6) . . ?
C44A O43A K2 109.7(4) . . ?
C45A O43A K2 117.1(3) . . ?
C45A O43A C44A 114.0(5) . . ?
C46A O44A K2 110.1(4) . . ?
C47A O44A K2 119.6(4) . . ?
C47A O44A C46A 113.5(6) . . ?
O41A C41A C42A 108.2(7) . . ?
O42A C42A C41A 112.5(6) . . ?
O42A C43A C44A 108.4(5) . . ?
O43A C44A C43A 111.8(6) . . ?
O43A C45A C46A 107.6(6) . . ?
O44A C46A C45A 113.4(6) . . ?
O44A C47A C48A 107.9(6) . . ?
O41A C48A C47A 113.2(6) . . ?
C41B O41B K2 111(2) . . ?
C48B O41B K2 115.4(12) . . ?
C48B O41B C41B 117(2) . . ?
C42B O42B K2 115.8(12) . . ?
C43B O42B K2 114.4(15) . . ?
C43B O42B C42B 110.7(19) . . ?
C44B O43B K2 118.9(11) . . ?
C45B O43B K2 107(2) . . ?
C45B O43B C44B 114(2) . . ?
C46B O44B K2 117.6(11) . . ?
C47B O44B K2 114.6(17) . . ?
C47B O44B C46B 111(2) . . ?
O41B C41B C42B 111(2) . . ?
O42B C42B C41B 110(2) . . ?
O42B C43B C44B 113.7(19) . . ?
O43B C44B C43B 111.5(18) . . ?
O43B C45B C46B 112.2(19) . . ?
O44B C46B C45B 111(2) . . ?
O44B C47B C48B 111.1(19) . . ?
O41B C48B C47B 113(2) . . ?
C51A O51A K2 118.9(6) . . ?
C58A O51A K2 111.4(9) . . ?
C58A O51A C51A 113.4(12) . . ?
C52A O52A K2 108.2(9) . . ?
C53A O52A K2 118.6(7) . . ?
C53A O52A C52A 113.5(12) . . ?
C54A O53A K2 109.7(10) . . ?
C55A O53A K2 116.9(7) . . ?
C55A O53A C54A 117.6(14) . . ?
C56A O54A K2 108.0(10) . . ?
C56A O54A C57A 115.5(12) . . ?
C57A O54A K2 119.2(5) . . ?
O51A C51A C52A 107.2(11) . . ?
O52A C52A C51A 112.4(10) . . ?
O52A C53A C54A 106.7(12) . . ?
O53A C54A C53A 113.7(12) . . ?
O53A C55A C56A 110.3(13) . . ?
O54A C56A C55A 112.5(11) . . ?
O54A C57A C58A 107.3(11) . . ?
O51A C58A C57A 112.2(10) . . ?
C51B O54B K2 112.2(15) . . ?
C51B O54B C58B 114.8(18) . . ?
C58B O54B K2 116.1(8) . . ?
C52B O55B K2 117.3(8) . . ?
C53B O55B K2 113.0(16) . . ?
C53B O55B C52B 111(2) . . ?
C54B O56B K2 120.7(8) . . ?
C55B O56B K2 107.9(17) . . ?
C55B O56B C54B 112(2) . . ?
C56B O57B K2 119.7(9) . . ?
C56B O57B C57B 115.3(18) . . ?
C57B O57B K2 110.7(15) . . ?
O54B C51B C52B 111.2(15) . . ?
O55B C52B C51B 108.3(18) . . ?
O55B C53B C54B 112.3(15) . . ?
O56B C54B C53B 108.3(18) . . ?
O56B C55B C56B 114.4(17) . . ?
O57B C56B C55B 110.0(18) . . ?
O57B C57B C58B 111.2(15) . . ?
O54B C58B C57B 109.7(16) . . ?

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
I1 B7 B8 B3 111.8(3) . . . . ?
I1 B7 B8 B4 148.3(3) . . . . ?
I1 B7 B8 B9 -147.8(3) . . . . ?
I1 B7 B8 B10 -110.5(3) . . . . ?
I1 B7 B10 B5 -147.1(3) . . . . ?
I1 B7 B10 B6 -110.0(3) . . . . ?
I1 B7 B10 B8 111.2(3) . . . . ?
I1 B7 B10 B9 149.4(3) . . . . ?
C1 C2 B1 B2 39.9(3) . . . . ?
C1 C2 B1 B5 141.7(4) . . . . ?
C1 C2 B1 B6 102.9(4) . . . . ?
C1 C2 B4 B3 -39.8(3) . . . . ?
C1 C2 B4 B8 -103.2(4) . . . . ?
C1 C2 B4 B9 -142.3(4) . . . . ?
C1 C2 B5 B1 -37.0(4) . . . . ?
C1 C2 B5 B6 2.7(5) . . . . ?
C1 C2 B5 B9 106.7(4) . . . . ?
C1 C2 B5 B10 66.5(5) . . . . ?
C1 C2 B9 B4 36.3(4) . . . . ?
C1 C2 B9 B5 -106.6(4) . . . . ?
C1 C2 B9 B8 -3.2(5) . . . . ?
C1 C2 B9 B10 -66.0(5) . . . . ?
C1 B1 B2 B3 35.4(3) . . . . ?
C1 B1 B2 B6 137.4(3) . . . . ?
C1 B1 B2 B7 99.6(3) . . . . ?
C1 B1 B5 C2 34.0(4) . . . . ?
C1 B1 B5 B6 -100.6(4) . . . . ?
C1 B1 B5 B9 1.7(5) . . . . ?
C1 B1 B5 B10 -61.1(5) . . . . ?
C1 B1 B6 B2 -37.7(3) . . . . ?
C1 B1 B6 B5 100.1(4) . . . . ?
C1 B1 B6 B7 -0.4(5) . . . . ?
C1 B1 B6 B10 62.1(4) . . . . ?
C1 B2 B3 B4 36.1(3) . . . . ?
C1 B2 B3 B7 137.2(3) . . . . ?
C1 B2 B3 B8 100.4(4) . . . . ?
C1 B2 B6 B1 38.0(3) . . . . ?
C1 B2 B6 B5 0.3(4) . . . . ?
C1 B2 B6 B7 -99.7(3) . . . . ?
C1 B2 B6 B10 -62.1(4) . . . . ?
C1 B2 B7 I1 -148.8(3) . . . . ?
C1 B2 B7 B3 -37.6(3) . . . . ?
C1 B2 B7 B6 101.6(4) . . . . ?
C1 B2 B7 B8 -0.7(4) . . . . ?
C1 B2 B7 B10 63.0(4) . . . . ?
C1 B3 B4 C2 39.7(3) . . . . ?
C1 B3 B4 B8 137.7(3) . . . . ?
C1 B3 B4 B9 100.5(4) . . . . ?
C1 B3 B7 I1 147.6(3) . . . . ?
C1 B3 B7 B2 37.7(3) . . . . ?
C1 B3 B7 B6 1.2(4) . . . . ?
C1 B3 B7 B8 -101.2(4) . . . . ?
C1 B3 B7 B10 -63.3(4) . . . . ?
C1 B3 B8 B4 -37.6(3) . . . . ?
C1 B3 B8 B7 99.9(3) . . . . ?
C1 B3 B8 B9 0.4(4) . . . . ?
C1 B3 B8 B10 62.3(4) . . . . ?
C1 B4 B8 B3 37.4(3) . . . . ?
C1 B4 B8 B7 0.2(5) . . . . ?
C1 B4 B8 B9 -100.4(4) . . . . ?
C1 B4 B8 B10 -62.5(4) . . . . ?
C1 B4 B9 C2 -33.5(3) . . . . ?
C1 B4 B9 B5 -1.3(5) . . . . ?
C1 B4 B9 B8 100.8(4) . . . . ?
C1 B4 B9 B10 62.0(5) . . . . ?
C2 C1 B1 B2 -133.8(3) . . . . ?
C2 C1 B1 B5 -33.4(3) . . . . ?
C2 C1 B1 B6 -95.5(4) . . . . ?
C2 C1 B2 B1 39.9(3) . . . . ?
C2 C1 B2 B3 -100.2(3) . . . . ?
C2 C1 B2 B6 1.3(4) . . . . ?
C2 C1 B2 B7 -61.9(4) . . . . ?
C2 C1 B3 B2 99.1(3) . . . . ?
C2 C1 B3 B4 -40.3(3) . . . . ?
C2 C1 B3 B7 60.8(4) . . . . ?
C2 C1 B3 B8 -2.2(4) . . . . ?
C2 C1 B4 B3 133.8(3) . . . . ?
C2 C1 B4 B8 95.5(4) . . . . ?
C2 C1 B4 B9 33.1(3) . . . . ?
C2 B1 B2 C1 -39.9(3) . . . . ?
C2 B1 B2 B3 -4.5(4) . . . . ?
C2 B1 B2 B6 97.5(4) . . . . ?
C2 B1 B2 B7 59.7(4) . . . . ?
C2 B1 B5 B6 -134.5(4) . . . . ?
C2 B1 B5 B9 -32.2(4) . . . . ?
C2 B1 B5 B10 -95.1(4) . . . . ?
C2 B1 B6 B2 -99.4(4) . . . . ?
C2 B1 B6 B5 38.4(3) . . . . ?
C2 B1 B6 B7 -62.1(4) . . . . ?
C2 B1 B6 B10 0.4(4) . . . . ?
C2 B4 B8 B3 99.0(4) . . . . ?
C2 B4 B8 B7 61.8(4) . . . . ?
C2 B4 B8 B9 -38.8(3) . . . . ?
C2 B4 B8 B10 -0.9(4) . . . . ?
C2 B4 B9 B5 32.2(4) . . . . ?
C2 B4 B9 B8 134.3(4) . . . . ?
C2 B4 B9 B10 95.4(4) . . . . ?
C2 B5 B6 B1 -38.2(3) . . . . ?
C2 B5 B6 B2 -1.7(5) . . . . ?
C2 B5 B6 B7 61.3(4) . . . . ?
C2 B5 B6 B10 98.7(4) . . . . ?
C2 B5 B9 B4 -31.8(3) . . . . ?
C2 B5 B9 B8 -94.8(4) . . . . ?
C2 B5 B9 B10 -133.4(4) . . . . ?
C2 B5 B10 B6 -98.7(4) . . . . ?
C2 B5 B10 B7 -61.4(4) . . . . ?
C2 B5 B10 B8 1.8(5) . . . . ?
C2 B5 B10 B9 40.0(3) . . . . ?
C2 B9 B10 B5 -39.4(3) . . . . ?
C2 B9 B10 B6 -3.0(5) . . . . ?
C2 B9 B10 B7 59.8(5) . . . . ?
C2 B9 B10 B8 97.9(4) . . . . ?
B1 C1 C2 B4 146.2(4) . . . . ?
B1 C1 C2 B5 38.2(4) . . . . ?
B1 C1 C2 B9 108.6(4) . . . . ?
B1 C1 B2 B3 -140.1(3) . . . . ?
B1 C1 B2 B6 -38.6(3) . . . . ?
B1 C1 B2 B7 -101.8(4) . . . . ?
B1 C1 B3 B2 36.8(3) . . . . ?
B1 C1 B3 B4 -102.6(4) . . . . ?
B1 C1 B3 B7 -1.5(4) . . . . ?
B1 C1 B3 B8 -64.5(4) . . . . ?
B1 C1 B4 C2 -30.6(3) . . . . ?
B1 C1 B4 B3 103.2(4) . . . . ?
B1 C1 B4 B8 64.8(5) . . . . ?
B1 C1 B4 B9 2.5(5) . . . . ?
B1 C2 B4 C1 32.6(3) . . . . ?
B1 C2 B4 B3 -7.2(5) . . . . ?
B1 C2 B4 B8 -70.6(4) . . . . ?
B1 C2 B4 B9 -109.7(4) . . . . ?
B1 C2 B5 B6 39.7(3) . . . . ?
B1 C2 B5 B9 143.7(4) . . . . ?
B1 C2 B5 B10 103.5(4) . . . . ?
B1 C2 B9 B4 105.9(4) . . . . ?
B1 C2 B9 B5 -37.0(4) . . . . ?
B1 C2 B9 B8 66.4(5) . . . . ?
B1 C2 B9 B10 3.6(5) . . . . ?
B1 B2 B3 C1 -35.7(3) . . . . ?
B1 B2 B3 B4 0.5(4) . . . . ?
B1 B2 B3 B7 101.5(4) . . . . ?
B1 B2 B3 B8 64.7(4) . . . . ?
B1 B2 B6 B5 -37.8(4) . . . . ?
B1 B2 B6 B7 -137.8(4) . . . . ?
B1 B2 B6 B10 -100.2(4) . . . . ?
B1 B2 B7 I1 148.0(3) . . . . ?
B1 B2 B7 B3 -100.8(4) . . . . ?
B1 B2 B7 B6 38.4(3) . . . . ?
B1 B2 B7 B8 -63.9(4) . . . . ?
B1 B2 B7 B10 -0.2(5) . . . . ?
B1 B5 B6 B2 36.5(3) . . . . ?
B1 B5 B6 B7 99.5(4) . . . . ?
B1 B5 B6 B10 136.9(4) . . . . ?
B1 B5 B9 C2 31.5(3) . . . . ?
B1 B5 B9 B4 -0.3(5) . . . . ?
B1 B5 B9 B8 -63.2(4) . . . . ?
B1 B5 B9 B10 -101.8(4) . . . . ?
B1 B5 B10 B6 -38.8(4) . . . . ?
B1 B5 B10 B7 -1.6(5) . . . . ?
B1 B5 B10 B8 61.6(5) . . . . ?
B1 B5 B10 B9 99.9(4) . . . . ?
B1 B6 B7 I1 -147.6(3) . . . . ?
B1 B6 B7 B2 -36.5(3) . . . . ?
B1 B6 B7 B3 -0.5(4) . . . . ?
B1 B6 B7 B8 63.8(4) . . . . ?
B1 B6 B7 B10 101.1(4) . . . . ?
B1 B6 B10 B5 38.7(3) . . . . ?
B1 B6 B10 B7 -98.9(4) . . . . ?
B1 B6 B10 B8 -62.0(4) . . . . ?
B1 B6 B10 B9 1.7(5) . . . . ?
B2 C1 C2 B1 -40.7(3) . . . . ?
B2 C1 C2 B4 105.4(3) . . . . ?
B2 C1 C2 B5 -2.6(5) . . . . ?
B2 C1 C2 B9 67.8(4) . . . . ?
B2 C1 B1 C2 133.8(3) . . . . ?
B2 C1 B1 B5 100.4(4) . . . . ?
B2 C1 B1 B6 38.4(3) . . . . ?
B2 C1 B3 B4 -139.4(3) . . . . ?
B2 C1 B3 B7 -38.3(3) . . . . ?
B2 C1 B3 B8 -101.3(3) . . . . ?
B2 C1 B4 C2 -96.0(4) . . . . ?
B2 C1 B4 B3 37.8(3) . . . . ?
B2 C1 B4 B8 -0.6(5) . . . . ?
B2 C1 B4 B9 -63.0(5) . . . . ?
B2 B1 B5 C2 96.6(4) . . . . ?
B2 B1 B5 B6 -37.9(3) . . . . ?
B2 B1 B5 B9 64.4(5) . . . . ?
B2 B1 B5 B10 1.5(5) . . . . ?
B2 B1 B6 B5 137.9(4) . . . . ?
B2 B1 B6 B7 37.3(3) . . . . ?
B2 B1 B6 B10 99.8(4) . . . . ?
B2 B3 B4 C1 -36.0(3) . . . . ?
B2 B3 B4 C2 3.8(4) . . . . ?
B2 B3 B4 B8 101.8(3) . . . . ?
B2 B3 B4 B9 64.5(4) . . . . ?
B2 B3 B7 I1 109.9(3) . . . . ?
B2 B3 B7 B6 -36.5(3) . . . . ?
B2 B3 B7 B8 -139.0(4) . . . . ?
B2 B3 B7 B10 -101.1(4) . . . . ?
B2 B3 B8 B4 -100.4(4) . . . . ?
B2 B3 B8 B7 37.0(3) . . . . ?
B2 B3 B8 B9 -62.5(4) . . . . ?
B2 B3 B8 B10 -0.5(5) . . . . ?
B2 B6 B7 I1 -111.1(3) . . . . ?
B2 B6 B7 B3 36.0(3) . . . . ?
B2 B6 B7 B8 100.3(3) . . . . ?
B2 B6 B7 B10 137.5(3) . . . . ?
B2 B6 B10 B5 99.9(4) . . . . ?
B2 B6 B10 B7 -37.7(3) . . . . ?
B2 B6 B10 B8 -0.8(5) . . . . ?
B2 B6 B10 B9 62.8(4) . . . . ?
B2 B7 B8 B3 -36.2(3) . . . . ?
B2 B7 B8 B4 0.3(4) . . . . ?
B2 B7 B8 B9 64.3(4) . . . . ?
B2 B7 B8 B10 101.5(4) . . . . ?
B2 B7 B10 B5 1.1(4) . . . . ?
B2 B7 B10 B6 38.2(3) . . . . ?
B2 B7 B10 B8 -100.6(4) . . . . ?
B2 B7 B10 B9 -62.4(4) . . . . ?
B3 C1 C2 B1 -105.1(4) . . . . ?
B3 C1 C2 B4 41.1(3) . . . . ?
B3 C1 C2 B5 -66.9(5) . . . . ?
B3 C1 C2 B9 3.5(5) . . . . ?
B3 C1 B1 C2 96.7(4) . . . . ?
B3 C1 B1 B2 -37.2(3) . . . . ?
B3 C1 B1 B5 63.3(5) . . . . ?
B3 C1 B1 B6 1.2(5) . . . . ?
B3 C1 B2 B1 140.1(3) . . . . ?
B3 C1 B2 B6 101.5(3) . . . . ?
B3 C1 B2 B7 38.3(3) . . . . ?
B3 C1 B4 C2 -133.8(3) . . . . ?
B3 C1 B4 B8 -38.4(3) . . . . ?
B3 C1 B4 B9 -100.8(4) . . . . ?
B3 B2 B6 B1 100.7(4) . . . . ?
B3 B2 B6 B5 63.0(4) . . . . ?
B3 B2 B6 B7 -37.0(3) . . . . ?
B3 B2 B6 B10 0.5(5) . . . . ?
B3 B2 B7 I1 -111.2(3) . . . . ?
B3 B2 B7 B6 139.2(4) . . . . ?
B3 B2 B7 B8 37.0(3) . . . . ?
B3 B2 B7 B10 100.6(4) . . . . ?
B3 B4 B8 B7 -37.3(3) . . . . ?
B3 B4 B8 B9 -137.8(4) . . . . ?
B3 B4 B8 B10 -99.9(3) . . . . ?
B3 B4 B9 C2 -96.0(4) . . . . ?
B3 B4 B9 B5 -63.8(5) . . . . ?
B3 B4 B9 B8 38.3(3) . . . . ?
B3 B4 B9 B10 -0.6(5) . . . . ?
B3 B7 B8 B4 36.5(3) . . . . ?
B3 B7 B8 B9 100.5(3) . . . . ?
B3 B7 B8 B10 137.7(3) . . . . ?
B3 B7 B10 B5 63.5(4) . . . . ?
B3 B7 B10 B6 100.6(3) . . . . ?
B3 B7 B10 B8 -38.1(3) . . . . ?
B3 B7 B10 B9 0.0(5) . . . . ?
B3 B8 B9 C2 1.6(4) . . . . ?
B3 B8 B9 B4 -36.6(3) . . . . ?
B3 B8 B9 B5 61.9(4) . . . . ?
B3 B8 B9 B10 100.2(3) . . . . ?
B3 B8 B10 B5 -61.6(4) . . . . ?
B3 B8 B10 B6 0.8(5) . . . . ?
B3 B8 B10 B7 37.4(3) . . . . ?
B3 B8 B10 B9 -99.9(4) . . . . ?
B4 C1 C2 B1 -146.2(4) . . . . ?
B4 C1 C2 B5 -108.0(4) . . . . ?
B4 C1 C2 B9 -37.6(4) . . . . ?
B4 C1 B1 C2 30.8(4) . . . . ?
B4 C1 B1 B2 -103.0(4) . . . . ?
B4 C1 B1 B5 -2.6(5) . . . . ?
B4 C1 B1 B6 -64.7(5) . . . . ?
B4 C1 B2 B1 102.6(4) . . . . ?
B4 C1 B2 B3 -37.6(3) . . . . ?
B4 C1 B2 B6 64.0(4) . . . . ?
B4 C1 B2 B7 0.8(5) . . . . ?
B4 C1 B3 B2 139.4(3) . . . . ?
B4 C1 B3 B7 101.1(3) . . . . ?
B4 C1 B3 B8 38.1(3) . . . . ?
B4 C2 B1 C1 -32.5(3) . . . . ?
B4 C2 B1 B2 7.5(5) . . . . ?
B4 C2 B1 B5 109.3(4) . . . . ?
B4 C2 B1 B6 70.4(4) . . . . ?
B4 C2 B5 B1 -106.1(4) . . . . ?
B4 C2 B5 B6 -66.4(5) . . . . ?
B4 C2 B5 B9 37.6(4) . . . . ?
B4 C2 B5 B10 -2.6(5) . . . . ?
B4 C2 B9 B5 -142.9(4) . . . . ?
B4 C2 B9 B8 -39.5(3) . . . . ?
B4 C2 B9 B10 -102.4(4) . . . . ?
B4 B3 B7 I1 -149.5(3) . . . . ?
B4 B3 B7 B2 100.7(4) . . . . ?
B4 B3 B7 B6 64.1(4) . . . . ?
B4 B3 B7 B8 -38.3(3) . . . . ?
B4 B3 B7 B10 -0.4(4) . . . . ?
B4 B3 B8 B7 137.5(4) . . . . ?
B4 B3 B8 B9 38.0(3) . . . . ?
B4 B3 B8 B10 100.0(4) . . . . ?
B4 B8 B9 C2 38.2(3) . . . . ?
B4 B8 B9 B5 98.5(4) . . . . ?
B4 B8 B9 B10 136.8(4) . . . . ?
B4 B8 B10 B5 -0.6(5) . . . . ?
B4 B8 B10 B6 61.8(4) . . . . ?
B4 B8 B10 B7 98.4(4) . . . . ?
B4 B8 B10 B9 -38.9(3) . . . . ?
B4 B9 B10 B5 -98.9(4) . . . . ?
B4 B9 B10 B6 -62.4(5) . . . . ?
B4 B9 B10 B7 0.3(5) . . . . ?
B4 B9 B10 B8 38.4(3) . . . . ?
B5 C2 B1 C1 -141.7(4) . . . . ?
B5 C2 B1 B2 -101.8(4) . . . . ?
B5 C2 B1 B6 -38.9(3) . . . . ?
B5 C2 B4 C1 105.4(4) . . . . ?
B5 C2 B4 B3 65.6(5) . . . . ?
B5 C2 B4 B8 2.2(5) . . . . ?
B5 C2 B4 B9 -37.0(4) . . . . ?
B5 C2 B9 B4 142.9(4) . . . . ?
B5 C2 B9 B8 103.4(4) . . . . ?
B5 C2 B9 B10 40.5(4) . . . . ?
B5 B1 B2 C1 -100.4(4) . . . . ?
B5 B1 B2 B3 -65.0(4) . . . . ?
B5 B1 B2 B6 37.0(3) . . . . ?
B5 B1 B2 B7 -0.8(5) . . . . ?
B5 B1 B6 B2 -137.9(4) . . . . ?
B5 B1 B6 B7 -100.6(4) . . . . ?
B5 B1 B6 B10 -38.0(3) . . . . ?
B5 B6 B7 I1 148.7(3) . . . . ?
B5 B6 B7 B2 -100.2(4) . . . . ?
B5 B6 B7 B3 -64.2(4) . . . . ?
B5 B6 B7 B8 0.1(4) . . . . ?
B5 B6 B7 B10 37.3(3) . . . . ?
B5 B6 B10 B7 -137.6(3) . . . . ?
B5 B6 B10 B8 -100.7(4) . . . . ?
B5 B6 B10 B9 -37.0(4) . . . . ?
B5 B9 B10 B6 36.4(3) . . . . ?
B5 B9 B10 B7 99.2(4) . . . . ?
B5 B9 B10 B8 137.3(3) . . . . ?
B6 B1 B2 C1 -137.4(3) . . . . ?
B6 B1 B2 B3 -102.1(3) . . . . ?
B6 B1 B2 B7 -37.8(3) . . . . ?
B6 B1 B5 C2 134.5(4) . . . . ?
B6 B1 B5 B9 102.3(4) . . . . ?
B6 B1 B5 B10 39.4(3) . . . . ?
B6 B2 B3 C1 -100.5(4) . . . . ?
B6 B2 B3 B4 -64.3(4) . . . . ?
B6 B2 B3 B7 36.7(3) . . . . ?
B6 B2 B3 B8 0.0(5) . . . . ?
B6 B2 B7 I1 109.6(3) . . . . ?
B6 B2 B7 B3 -139.2(4) . . . . ?
B6 B2 B7 B8 -102.2(4) . . . . ?
B6 B2 B7 B10 -38.5(3) . . . . ?
B6 B5 B9 C2 95.5(4) . . . . ?
B6 B5 B9 B4 63.7(5) . . . . ?
B6 B5 B9 B8 0.7(5) . . . . ?
B6 B5 B9 B10 -37.9(3) . . . . ?
B6 B5 B10 B7 37.3(3) . . . . ?
B6 B5 B10 B8 100.5(4) . . . . ?
B6 B5 B10 B9 138.7(4) . . . . ?
B6 B7 B8 B3 -100.1(3) . . . . ?
B6 B7 B8 B4 -63.6(4) . . . . ?
B6 B7 B8 B9 0.4(4) . . . . ?
B6 B7 B8 B10 37.6(3) . . . . ?
B6 B7 B10 B5 -37.1(3) . . . . ?
B6 B7 B10 B8 -138.8(3) . . . . ?
B6 B7 B10 B9 -100.6(4) . . . . ?
B7 B2 B3 C1 -137.2(3) . . . . ?
B7 B2 B3 B4 -101.0(3) . . . . ?
B7 B2 B3 B8 -36.7(3) . . . . ?
B7 B2 B6 B1 137.8(4) . . . . ?
B7 B2 B6 B5 100.0(4) . . . . ?
B7 B2 B6 B10 37.6(3) . . . . ?
B7 B3 B4 C1 -99.9(3) . . . . ?
B7 B3 B4 C2 -60.1(4) . . . . ?
B7 B3 B4 B8 37.9(3) . . . . ?
B7 B3 B4 B9 0.6(5) . . . . ?
B7 B3 B8 B4 -137.5(4) . . . . ?
B7 B3 B8 B9 -99.5(4) . . . . ?
B7 B3 B8 B10 -37.5(3) . . . . ?
B7 B6 B10 B5 137.6(3) . . . . ?
B7 B6 B10 B8 36.9(3) . . . . ?
B7 B6 B10 B9 100.6(4) . . . . ?
B7 B8 B9 C2 -61.0(4) . . . . ?
B7 B8 B9 B4 -99.2(3) . . . . ?
B7 B8 B9 B5 -0.7(4) . . . . ?
B7 B8 B9 B10 37.7(3) . . . . ?
B7 B8 B10 B5 -99.0(4) . . . . ?
B7 B8 B10 B6 -36.6(3) . . . . ?
B7 B8 B10 B9 -137.4(3) . . . . ?
B8 B3 B4 C1 -137.7(3) . . . . ?
B8 B3 B4 C2 -98.0(3) . . . . ?
B8 B3 B4 B9 -37.3(3) . . . . ?
B8 B3 B7 I1 -111.2(3) . . . . ?
B8 B3 B7 B2 139.0(4) . . . . ?
B8 B3 B7 B6 102.4(4) . . . . ?
B8 B3 B7 B10 37.9(3) . . . . ?
B8 B4 B9 C2 -134.3(4) . . . . ?
B8 B4 B9 B5 -102.1(4) . . . . ?
B8 B4 B9 B10 -38.9(4) . . . . ?
B8 B7 B10 B5 101.7(4) . . . . ?
B8 B7 B10 B6 138.8(3) . . . . ?
B8 B7 B10 B9 38.2(3) . . . . ?
B8 B9 B10 B5 -137.3(3) . . . . ?
B8 B9 B10 B6 -100.8(4) . . . . ?
B8 B9 B10 B7 -38.1(3) . . . . ?
B9 C2 B1 C1 -105.4(4) . . . . ?
B9 C2 B1 B2 -65.5(5) . . . . ?
B9 C2 B1 B5 36.3(4) . . . . ?
B9 C2 B1 B6 -2.5(5) . . . . ?
B9 C2 B4 C1 142.3(4) . . . . ?
B9 C2 B4 B3 102.6(4) . . . . ?
B9 C2 B4 B8 39.2(3) . . . . ?
B9 C2 B5 B1 -143.7(4) . . . . ?
B9 C2 B5 B6 -104.0(4) . . . . ?
B9 C2 B5 B10 -40.2(4) . . . . ?
B9 B4 B8 B3 137.8(4) . . . . ?
B9 B4 B8 B7 100.5(4) . . . . ?
B9 B4 B8 B10 37.9(3) . . . . ?
B9 B5 B6 B1 -100.0(4) . . . . ?
B9 B5 B6 B2 -63.4(4) . . . . ?
B9 B5 B6 B7 -0.5(4) . . . . ?
B9 B5 B6 B10 36.9(3) . . . . ?
B9 B5 B10 B6 -138.7(4) . . . . ?
B9 B5 B10 B7 -101.5(4) . . . . ?
B9 B5 B10 B8 -38.3(3) . . . . ?
B9 B8 B10 B5 38.3(3) . . . . ?
B9 B8 B10 B6 100.7(4) . . . . ?
B9 B8 B10 B7 137.4(3) . . . . ?
B10 B5 B6 B1 -136.9(4) . . . . ?
B10 B5 B6 B2 -100.4(3) . . . . ?
B10 B5 B6 B7 -37.4(3) . . . . ?
B10 B5 B9 C2 133.4(4) . . . . ?
B10 B5 B9 B4 101.5(4) . . . . ?
B10 B5 B9 B8 38.6(3) . . . . ?
B10 B6 B7 I1 111.4(3) . . . . ?
B10 B6 B7 B2 -137.5(3) . . . . ?
B10 B6 B7 B3 -101.5(3) . . . . ?
B10 B6 B7 B8 -37.2(3) . . . . ?
B10 B7 B8 B3 -137.7(3) . . . . ?
B10 B7 B8 B4 -101.2(4) . . . . ?
B10 B7 B8 B9 -37.3(3) . . . . ?
B10 B8 B9 C2 -98.6(4) . . . . ?
B10 B8 B9 B4 -136.8(4) . . . . ?
B10 B8 B9 B5 -38.3(3) . . . . ?
I2 B17 B18 B13 112.1(4) . . . . ?
I2 B17 B18 B14 149.1(3) . . . . ?
I2 B17 B18 B19 -147.5(3) . . . . ?
I2 B17 B18 B20 -110.1(3) . . . . ?
I2 B17 B20 B15 -148.8(3) . . . . ?
I2 B17 B20 B16 -111.2(4) . . . . ?
I2 B17 B20 B18 110.3(4) . . . . ?
I2 B17 B20 B19 148.0(3) . . . . ?
C11 C12 B11 B12 39.8(3) . . . . ?
C11 C12 B11 B15 142.3(4) . . . . ?
C11 C12 B11 B16 102.6(4) . . . . ?
C11 C12 B14 B13 -39.5(3) . . . . ?
C11 C12 B14 B18 -102.8(4) . . . . ?
C11 C12 B14 B19 -142.0(4) . . . . ?
C11 C12 B15 B11 -36.2(4) . . . . ?
C11 C12 B15 B16 3.5(5) . . . . ?
C11 C12 B15 B19 106.9(4) . . . . ?
C11 C12 B15 B20 66.1(5) . . . . ?
C11 C12 B19 B14 36.9(4) . . . . ?
C11 C12 B19 B15 -106.2(4) . . . . ?
C11 C12 B19 B18 -2.8(5) . . . . ?
C11 C12 B19 B20 -65.4(5) . . . . ?
C11 B11 B12 B13 36.0(3) . . . . ?
C11 B11 B12 B16 138.4(4) . . . . ?
C11 B11 B12 B17 100.7(4) . . . . ?
C11 B11 B15 C12 33.5(3) . . . . ?
C11 B11 B15 B16 -100.6(4) . . . . ?
C11 B11 B15 B19 1.1(5) . . . . ?
C11 B11 B15 B20 -62.1(5) . . . . ?
C11 B11 B16 B12 -36.7(3) . . . . ?
C11 B11 B16 B15 100.7(4) . . . . ?
C11 B11 B16 B17 0.6(5) . . . . ?
C11 B11 B16 B20 62.8(4) . . . . ?
C11 B12 B13 B14 35.8(3) . . . . ?
C11 B12 B13 B17 136.3(3) . . . . ?
C11 B12 B13 B18 100.0(4) . . . . ?
C11 B12 B16 B11 36.7(3) . . . . ?
C11 B12 B16 B15 -1.3(4) . . . . ?
C11 B12 B16 B17 -101.0(4) . . . . ?
C11 B12 B16 B20 -64.0(4) . . . . ?
C11 B12 B17 I2 -149.4(3) . . . . ?
C11 B12 B17 B13 -39.1(3) . . . . ?
C11 B12 B17 B16 100.3(4) . . . . ?
C11 B12 B17 B18 -2.4(4) . . . . ?
C11 B12 B17 B20 62.0(4) . . . . ?
C11 B13 B14 C12 39.2(3) . . . . ?
C11 B13 B14 B18 137.4(4) . . . . ?
C11 B13 B14 B19 100.4(4) . . . . ?
C11 B13 B17 I2 149.2(3) . . . . ?
C11 B13 B17 B12 38.3(3) . . . . ?
C11 B13 B17 B16 1.8(5) . . . . ?
C11 B13 B17 B18 -101.0(4) . . . . ?
C11 B13 B17 B20 -62.7(4) . . . . ?
C11 B13 B18 B14 -37.8(4) . . . . ?
C11 B13 B18 B17 99.4(4) . . . . ?
C11 B13 B18 B19 -0.4(5) . . . . ?
C11 B13 B18 B20 62.3(5) . . . . ?
C11 B14 B18 B13 37.8(3) . . . . ?
C11 B14 B18 B17 0.1(5) . . . . ?
C11 B14 B18 B19 -100.4(4) . . . . ?
C11 B14 B18 B20 -61.9(5) . . . . ?
C11 B14 B19 C12 -33.7(4) . . . . ?
C11 B14 B19 B15 -1.5(5) . . . . ?
C11 B14 B19 B18 100.8(4) . . . . ?
C11 B14 B19 B20 61.7(5) . . . . ?
C12 C11 B11 B12 -133.6(4) . . . . ?
C12 C11 B11 B15 -33.1(3) . . . . ?
C12 C11 B11 B16 -96.1(4) . . . . ?
C12 C11 B12 B11 40.6(3) . . . . ?
C12 C11 B12 B13 -99.3(4) . . . . ?
C12 C11 B12 B16 3.3(5) . . . . ?
C12 C11 B12 B17 -59.8(4) . . . . ?
C12 C11 B13 B12 100.3(4) . . . . ?
C12 C11 B13 B14 -39.4(3) . . . . ?
C12 C11 B13 B17 61.4(4) . . . . ?
C12 C11 B13 B18 -1.2(5) . . . . ?
C12 C11 B14 B13 134.6(4) . . . . ?
C12 C11 B14 B18 96.0(4) . . . . ?
C12 C11 B14 B19 33.5(4) . . . . ?
C12 B11 B12 C11 -39.9(3) . . . . ?
C12 B11 B12 B13 -3.9(4) . . . . ?
C12 B11 B12 B16 98.4(4) . . . . ?
C12 B11 B12 B17 60.8(4) . . . . ?
C12 B11 B15 B16 -134.1(4) . . . . ?
C12 B11 B15 B19 -32.5(4) . . . . ?
C12 B11 B15 B20 -95.7(4) . . . . ?
C12 B11 B16 B12 -98.5(4) . . . . ?
C12 B11 B16 B15 39.0(3) . . . . ?
C12 B11 B16 B17 -61.2(4) . . . . ?
C12 B11 B16 B20 1.1(4) . . . . ?
C12 B14 B18 B13 99.4(4) . . . . ?
C12 B14 B18 B17 61.7(4) . . . . ?
C12 B14 B18 B19 -38.9(3) . . . . ?
C12 B14 B18 B20 -0.3(5) . . . . ?
C12 B14 B19 B15 32.2(4) . . . . ?
C12 B14 B19 B18 134.5(4) . . . . ?
C12 B14 B19 B20 95.3(4) . . . . ?
C12 B15 B16 B11 -38.5(3) . . . . ?
C12 B15 B16 B12 -1.2(4) . . . . ?
C12 B15 B16 B17 61.6(4) . . . . ?
C12 B15 B16 B20 98.7(4) . . . . ?
C12 B15 B19 B14 -31.7(4) . . . . ?
C12 B15 B19 B18 -95.3(4) . . . . ?
C12 B15 B19 B20 -132.9(3) . . . . ?
C12 B15 B20 B16 -97.9(4) . . . . ?
C12 B15 B20 B17 -60.3(4) . . . . ?
C12 B15 B20 B18 3.1(4) . . . . ?
C12 B15 B20 B19 40.2(3) . . . . ?
C12 B19 B20 B15 -39.9(3) . . . . ?
C12 B19 B20 B16 -2.6(4) . . . . ?
C12 B19 B20 B17 60.7(4) . . . . ?
C12 B19 B20 B18 98.5(4) . . . . ?
B11 C11 C12 B14 145.6(4) . . . . ?
B11 C11 C12 B15 37.4(4) . . . . ?
B11 C11 C12 B19 107.8(4) . . . . ?
B11 C11 B12 B13 -139.9(4) . . . . ?
B11 C11 B12 B16 -37.3(3) . . . . ?
B11 C11 B12 B17 -100.4(4) . . . . ?
B11 C11 B13 B12 37.5(3) . . . . ?
B11 C11 B13 B14 -102.2(4) . . . . ?
B11 C11 B13 B17 -1.5(5) . . . . ?
B11 C11 B13 B18 -64.0(5) . . . . ?
B11 C11 B14 C12 -31.2(4) . . . . ?
B11 C11 B14 B13 103.3(4) . . . . ?
B11 C11 B14 B18 64.8(5) . . . . ?
B11 C11 B14 B19 2.2(5) . . . . ?
B11 C12 B14 C11 33.0(4) . . . . ?
B11 C12 B14 B13 -6.5(5) . . . . ?
B11 C12 B14 B18 -69.8(5) . . . . ?
B11 C12 B14 B19 -109.0(4) . . . . ?
B11 C12 B15 B16 39.7(3) . . . . ?
B11 C12 B15 B19 143.1(4) . . . . ?
B11 C12 B15 B20 102.3(4) . . . . ?
B11 C12 B19 B14 105.9(4) . . . . ?
B11 C12 B19 B15 -37.2(4) . . . . ?
B11 C12 B19 B18 66.2(5) . . . . ?
B11 C12 B19 B20 3.6(5) . . . . ?
B11 B12 B13 C11 -35.6(3) . . . . ?
B11 B12 B13 B14 0.3(5) . . . . ?
B11 B12 B13 B17 100.7(3) . . . . ?
B11 B12 B13 B18 64.4(5) . . . . ?
B11 B12 B16 B15 -38.0(3) . . . . ?
B11 B12 B16 B17 -137.7(4) . . . . ?
B11 B12 B16 B20 -100.7(4) . . . . ?
B11 B12 B17 I2 148.2(3) . . . . ?
B11 B12 B17 B13 -101.5(4) . . . . ?
B11 B12 B17 B16 37.9(3) . . . . ?
B11 B12 B17 B18 -64.8(4) . . . . ?
B11 B12 B17 B20 -0.4(5) . . . . ?
B11 B15 B16 B12 37.4(3) . . . . ?
B11 B15 B16 B17 100.1(3) . . . . ?
B11 B15 B16 B20 137.2(3) . . . . ?
B11 B15 B19 C12 32.0(3) . . . . ?
B11 B15 B19 B14 0.3(5) . . . . ?
B11 B15 B19 B18 -63.3(5) . . . . ?
B11 B15 B19 B20 -101.0(4) . . . . ?
B11 B15 B20 B16 -38.1(3) . . . . ?
B11 B15 B20 B17 -0.4(5) . . . . ?
B11 B15 B20 B18 62.9(4) . . . . ?
B11 B15 B20 B19 100.0(4) . . . . ?
B11 B16 B17 I2 -149.3(3) . . . . ?
B11 B16 B17 B12 -37.1(3) . . . . ?
B11 B16 B17 B13 -1.5(4) . . . . ?
B11 B16 B17 B18 63.0(4) . . . . ?
B11 B16 B17 B20 100.8(4) . . . . ?
B11 B16 B20 B15 38.3(3) . . . . ?
B11 B16 B20 B17 -99.4(4) . . . . ?
B11 B16 B20 B18 -62.2(4) . . . . ?
B11 B16 B20 B19 1.0(4) . . . . ?
B12 C11 C12 B11 -41.8(3) . . . . ?
B12 C11 C12 B14 103.8(4) . . . . ?
B12 C11 C12 B15 -4.4(5) . . . . ?
B12 C11 C12 B19 66.0(5) . . . . ?
B12 C11 B11 C12 133.6(4) . . . . ?
B12 C11 B11 B15 100.5(4) . . . . ?
B12 C11 B11 B16 37.5(3) . . . . ?
B12 C11 B13 B14 -139.7(3) . . . . ?
B12 C11 B13 B17 -38.9(3) . . . . ?
B12 C11 B13 B18 -101.5(4) . . . . ?
B12 C11 B14 C12 -97.7(4) . . . . ?
B12 C11 B14 B13 36.9(3) . . . . ?
B12 C11 B14 B18 -1.7(5) . . . . ?
B12 C11 B14 B19 -64.2(5) . . . . ?
B12 B11 B15 C12 95.9(4) . . . . ?
B12 B11 B15 B16 -38.2(3) . . . . ?
B12 B11 B15 B19 63.4(5) . . . . ?
B12 B11 B15 B20 0.2(5) . . . . ?
B12 B11 B16 B15 137.5(4) . . . . ?
B12 B11 B16 B17 37.4(3) . . . . ?
B12 B11 B16 B20 99.6(4) . . . . ?
B12 B13 B14 C11 -35.7(3) . . . . ?
B12 B13 B14 C12 3.5(5) . . . . ?
B12 B13 B14 B18 101.8(4) . . . . ?
B12 B13 B14 B19 64.7(5) . . . . ?
B12 B13 B17 I2 110.9(4) . . . . ?
B12 B13 B17 B16 -36.5(3) . . . . ?
B12 B13 B17 B18 -139.3(4) . . . . ?
B12 B13 B17 B20 -101.0(4) . . . . ?
B12 B13 B18 B14 -100.4(4) . . . . ?
B12 B13 B18 B17 36.8(3) . . . . ?
B12 B13 B18 B19 -63.0(5) . . . . ?
B12 B13 B18 B20 -0.3(5) . . . . ?
B12 B16 B17 I2 -112.2(3) . . . . ?
B12 B16 B17 B13 35.6(3) . . . . ?
B12 B16 B17 B18 100.0(4) . . . . ?
B12 B16 B17 B20 137.9(4) . . . . ?
B12 B16 B20 B15 100.4(3) . . . . ?
B12 B16 B20 B17 -37.3(3) . . . . ?
B12 B16 B20 B18 -0.1(5) . . . . ?
B12 B16 B20 B19 63.1(4) . . . . ?
B12 B17 B18 B13 -35.7(3) . . . . ?
B12 B17 B18 B14 1.4(4) . . . . ?
B12 B17 B18 B19 64.7(4) . . . . ?
B12 B17 B18 B20 102.1(4) . . . . ?
B12 B17 B20 B15 0.5(5) . . . . ?
B12 B17 B20 B16 38.1(3) . . . . ?
B12 B17 B20 B18 -100.4(4) . . . . ?
B12 B17 B20 B19 -62.7(4) . . . . ?
B13 C11 C12 B11 -105.2(4) . . . . ?
B13 C11 C12 B14 40.4(4) . . . . ?
B13 C11 C12 B15 -67.9(5) . . . . ?
B13 C11 C12 B19 2.5(5) . . . . ?
B13 C11 B11 C12 96.7(4) . . . . ?
B13 C11 B11 B12 -36.9(3) . . . . ?
B13 C11 B11 B15 63.6(5) . . . . ?
B13 C11 B11 B16 0.5(5) . . . . ?
B13 C11 B12 B11 139.9(4) . . . . ?
B13 C11 B12 B16 102.7(4) . . . . ?
B13 C11 B12 B17 39.5(3) . . . . ?
B13 C11 B14 C12 -134.6(4) . . . . ?
B13 C11 B14 B18 -38.5(4) . . . . ?
B13 C11 B14 B19 -101.1(4) . . . . ?
B13 B12 B16 B11 100.5(4) . . . . ?
B13 B12 B16 B15 62.5(4) . . . . ?
B13 B12 B16 B17 -37.2(4) . . . . ?
B13 B12 B16 B20 -0.1(5) . . . . ?
B13 B12 B17 I2 -110.3(4) . . . . ?
B13 B12 B17 B16 139.4(4) . . . . ?
B13 B12 B17 B18 36.7(3) . . . . ?
B13 B12 B17 B20 101.1(4) . . . . ?
B13 B14 B18 B17 -37.7(3) . . . . ?
B13 B14 B18 B19 -138.3(4) . . . . ?
B13 B14 B18 B20 -99.7(4) . . . . ?
B13 B14 B19 C12 -96.6(4) . . . . ?
B13 B14 B19 B15 -64.5(5) . . . . ?
B13 B14 B19 B18 37.9(4) . . . . ?
B13 B14 B19 B20 -1.3(5) . . . . ?
B13 B17 B18 B14 37.0(3) . . . . ?
B13 B17 B18 B19 100.4(4) . . . . ?
B13 B17 B18 B20 137.8(4) . . . . ?
B13 B17 B20 B15 62.6(4) . . . . ?
B13 B17 B20 B16 100.2(4) . . . . ?
B13 B17 B20 B18 -38.3(4) . . . . ?
B13 B17 B20 B19 -0.7(5) . . . . ?
B13 B18 B19 C12 1.8(5) . . . . ?
B13 B18 B19 B14 -36.3(4) . . . . ?
B13 B18 B19 B15 62.6(4) . . . . ?
B13 B18 B19 B20 100.0(4) . . . . ?
B13 B18 B20 B15 -63.0(4) . . . . ?
B13 B18 B20 B16 0.3(5) . . . . ?
B13 B18 B20 B17 37.4(3) . . . . ?
B13 B18 B20 B19 -100.2(4) . . . . ?
B14 C11 C12 B11 -145.6(4) . . . . ?
B14 C11 C12 B15 -108.2(4) . . . . ?
B14 C11 C12 B19 -37.8(4) . . . . ?
B14 C11 B11 C12 31.1(4) . . . . ?
B14 C11 B11 B12 -102.5(4) . . . . ?
B14 C11 B11 B15 -2.0(5) . . . . ?
B14 C11 B11 B16 -65.1(5) . . . . ?
B14 C11 B12 B11 102.9(4) . . . . ?
B14 C11 B12 B13 -37.0(4) . . . . ?
B14 C11 B12 B16 65.7(4) . . . . ?
B14 C11 B12 B17 2.5(5) . . . . ?
B14 C11 B13 B12 139.7(3) . . . . ?
B14 C11 B13 B17 100.8(4) . . . . ?
B14 C11 B13 B18 38.2(3) . . . . ?
B14 C12 B11 C11 -33.2(4) . . . . ?
B14 C12 B11 B12 6.6(5) . . . . ?
B14 C12 B11 B15 109.0(4) . . . . ?
B14 C12 B11 B16 69.3(5) . . . . ?
B14 C12 B15 B11 -105.9(4) . . . . ?
B14 C12 B15 B16 -66.2(5) . . . . ?
B14 C12 B15 B19 37.2(4) . . . . ?
B14 C12 B15 B20 -3.6(5) . . . . ?
B14 C12 B19 B15 -143.2(4) . . . . ?
B14 C12 B19 B18 -39.7(4) . . . . ?
B14 C12 B19 B20 -102.3(4) . . . . ?
B14 B13 B17 I2 -148.2(3) . . . . ?
B14 B13 B17 B12 100.9(4) . . . . ?
B14 B13 B17 B16 64.4(5) . . . . ?
B14 B13 B17 B18 -38.4(4) . . . . ?
B14 B13 B17 B20 -0.1(5) . . . . ?
B14 B13 B18 B17 137.1(4) . . . . ?
B14 B13 B18 B19 37.3(4) . . . . ?
B14 B13 B18 B20 100.0(4) . . . . ?
B14 B18 B19 C12 38.1(3) . . . . ?
B14 B18 B19 B15 98.9(4) . . . . ?
B14 B18 B19 B20 136.4(4) . . . . ?
B14 B18 B20 B15 -1.7(5) . . . . ?
B14 B18 B20 B16 61.5(4) . . . . ?
B14 B18 B20 B17 98.6(4) . . . . ?
B14 B18 B20 B19 -38.9(4) . . . . ?
B14 B19 B20 B15 -99.4(4) . . . . ?
B14 B19 B20 B16 -62.0(5) . . . . ?
B14 B19 B20 B17 1.2(5) . . . . ?
B14 B19 B20 B18 39.0(4) . . . . ?
B15 C12 B11 C11 -142.3(4) . . . . ?
B15 C12 B11 B12 -102.5(3) . . . . ?
B15 C12 B11 B16 -39.7(3) . . . . ?
B15 C12 B14 C11 105.3(4) . . . . ?
B15 C12 B14 B13 65.9(5) . . . . ?
B15 C12 B14 B18 2.5(5) . . . . ?
B15 C12 B14 B19 -36.7(4) . . . . ?
B15 C12 B19 B14 143.2(4) . . . . ?
B15 C12 B19 B18 103.5(4) . . . . ?
B15 C12 B19 B20 40.8(3) . . . . ?
B15 B11 B12 C11 -100.6(4) . . . . ?
B15 B11 B12 B13 -64.5(4) . . . . ?
B15 B11 B12 B16 37.8(3) . . . . ?
B15 B11 B12 B17 0.1(5) . . . . ?
B15 B11 B16 B12 -137.5(4) . . . . ?
B15 B11 B16 B17 -100.1(4) . . . . ?
B15 B11 B16 B20 -37.9(3) . . . . ?
B15 B16 B17 I2 147.2(3) . . . . ?
B15 B16 B17 B12 -100.6(3) . . . . ?
B15 B16 B17 B13 -65.0(4) . . . . ?
B15 B16 B17 B18 -0.5(4) . . . . ?
B15 B16 B17 B20 37.3(3) . . . . ?
B15 B16 B20 B17 -137.7(3) . . . . ?
B15 B16 B20 B18 -100.5(4) . . . . ?
B15 B16 B20 B19 -37.4(3) . . . . ?
B15 B19 B20 B16 37.3(3) . . . . ?
B15 B19 B20 B17 100.5(3) . . . . ?
B15 B19 B20 B18 138.3(3) . . . . ?
B16 B11 B12 C11 -138.4(4) . . . . ?
B16 B11 B12 B13 -102.3(4) . . . . ?
B16 B11 B12 B17 -37.7(3) . . . . ?
B16 B11 B15 C12 134.1(4) . . . . ?
B16 B11 B15 B19 101.6(4) . . . . ?
B16 B11 B15 B20 38.4(3) . . . . ?
B16 B12 B13 C11 -99.7(4) . . . . ?
B16 B12 B13 B14 -63.9(5) . . . . ?
B16 B12 B13 B17 36.6(3) . . . . ?
B16 B12 B13 B18 0.3(5) . . . . ?
B16 B12 B17 I2 110.3(4) . . . . ?
B16 B12 B17 B13 -139.4(4) . . . . ?
B16 B12 B17 B18 -102.7(4) . . . . ?
B16 B12 B17 B20 -38.3(3) . . . . ?
B16 B15 B19 C12 95.1(4) . . . . ?
B16 B15 B19 B14 63.4(5) . . . . ?
B16 B15 B19 B18 -0.1(5) . . . . ?
B16 B15 B19 B20 -37.8(3) . . . . ?
B16 B15 B20 B17 37.6(3) . . . . ?
B16 B15 B20 B18 101.0(3) . . . . ?
B16 B15 B20 B19 138.1(3) . . . . ?
B16 B17 B18 B13 -99.9(4) . . . . ?
B16 B17 B18 B14 -62.9(4) . . . . ?
B16 B17 B18 B19 0.5(4) . . . . ?
B16 B17 B18 B20 37.9(3) . . . . ?
B16 B17 B20 B15 -37.6(3) . . . . ?
B16 B17 B20 B18 -138.5(4) . . . . ?
B16 B17 B20 B19 -100.8(4) . . . . ?
B17 B12 B13 C11 -136.3(3) . . . . ?
B17 B12 B13 B14 -100.5(4) . . . . ?
B17 B12 B13 B18 -36.3(3) . . . . ?
B17 B12 B16 B11 137.7(4) . . . . ?
B17 B12 B16 B15 99.7(4) . . . . ?
B17 B12 B16 B20 37.0(3) . . . . ?
B17 B13 B14 C11 -99.5(4) . . . . ?
B17 B13 B14 C12 -60.3(5) . . . . ?
B17 B13 B14 B18 37.9(3) . . . . ?
B17 B13 B14 B19 0.9(5) . . . . ?
B17 B13 B18 B14 -137.1(4) . . . . ?
B17 B13 B18 B19 -99.8(4) . . . . ?
B17 B13 B18 B20 -37.1(3) . . . . ?
B17 B16 B20 B15 137.7(3) . . . . ?
B17 B16 B20 B18 37.2(3) . . . . ?
B17 B16 B20 B19 100.3(4) . . . . ?
B17 B18 B19 C12 -61.0(4) . . . . ?
B17 B18 B19 B14 -99.1(4) . . . . ?
B17 B18 B19 B15 -0.2(5) . . . . ?
B17 B18 B19 B20 37.2(3) . . . . ?
B17 B18 B20 B15 -100.4(4) . . . . ?
B17 B18 B20 B16 -37.1(3) . . . . ?
B17 B18 B20 B19 -137.6(4) . . . . ?
B18 B13 B14 C11 -137.4(4) . . . . ?
B18 B13 B14 C12 -98.2(4) . . . . ?
B18 B13 B14 B19 -37.0(4) . . . . ?
B18 B13 B17 I2 -109.7(4) . . . . ?
B18 B13 B17 B12 139.3(4) . . . . ?
B18 B13 B17 B16 102.8(4) . . . . ?
B18 B13 B17 B20 38.3(3) . . . . ?
B18 B14 B19 C12 -134.5(4) . . . . ?
B18 B14 B19 B15 -102.3(4) . . . . ?
B18 B14 B19 B20 -39.1(4) . . . . ?
B18 B17 B20 B15 100.9(4) . . . . ?
B18 B17 B20 B16 138.5(4) . . . . ?
B18 B17 B20 B19 37.7(3) . . . . ?
B18 B19 B20 B15 -138.3(3) . . . . ?
B18 B19 B20 B16 -101.0(4) . . . . ?
B18 B19 B20 B17 -37.8(3) . . . . ?
B19 C12 B11 C11 -105.6(4) . . . . ?
B19 C12 B11 B12 -65.7(5) . . . . ?
B19 C12 B11 B15 36.7(4) . . . . ?
B19 C12 B11 B16 -3.0(5) . . . . ?
B19 C12 B14 C11 142.0(4) . . . . ?
B19 C12 B14 B13 102.6(4) . . . . ?
B19 C12 B14 B18 39.2(3) . . . . ?
B19 C12 B15 B11 -143.1(4) . . . . ?
B19 C12 B15 B16 -103.4(4) . . . . ?
B19 C12 B15 B20 -40.8(3) . . . . ?
B19 B14 B18 B13 138.3(4) . . . . ?
B19 B14 B18 B17 100.5(4) . . . . ?
B19 B14 B18 B20 38.5(3) . . . . ?
B19 B15 B16 B11 -99.7(4) . . . . ?
B19 B15 B16 B12 -62.3(4) . . . . ?
B19 B15 B16 B17 0.4(4) . . . . ?
B19 B15 B16 B20 37.5(3) . . . . ?
B19 B15 B20 B16 -138.1(3) . . . . ?
B19 B15 B20 B17 -100.5(4) . . . . ?
B19 B15 B20 B18 -37.1(3) . . . . ?
B19 B18 B20 B15 37.2(3) . . . . ?
B19 B18 B20 B16 100.5(4) . . . . ?
B19 B18 B20 B17 137.6(4) . . . . ?
B20 B15 B16 B11 -137.2(3) . . . . ?
B20 B15 B16 B12 -99.9(3) . . . . ?
B20 B15 B16 B17 -37.1(3) . . . . ?
B20 B15 B19 C12 132.9(3) . . . . ?
B20 B15 B19 B14 101.2(4) . . . . ?
B20 B15 B19 B18 37.7(3) . . . . ?
B20 B16 B17 I2 109.9(3) . . . . ?
B20 B16 B17 B12 -137.9(4) . . . . ?
B20 B16 B17 B13 -102.3(4) . . . . ?
B20 B16 B17 B18 -37.8(3) . . . . ?
B20 B17 B18 B13 -137.8(4) . . . . ?
B20 B17 B18 B14 -100.8(4) . . . . ?
B20 B17 B18 B19 -37.4(3) . . . . ?
B20 B18 B19 C12 -98.2(4) . . . . ?
B20 B18 B19 B14 -136.4(4) . . . . ?
B20 B18 B19 B15 -37.4(3) . . . . ?
K1 O21 C21 C22 29.1(5) . . . . ?
K1 O21 C28 C27 56.2(4) . . . . ?
K1 O22 C22 C21 60.8(5) . . . . ?
K1 O22 C23 C24 38.9(5) . . . . ?
K1 O23 C24 C23 51.4(4) . . . . ?
K1 O23 C25 C26 30.1(5) . . . . ?
K1 O24 C26 C25 62.0(4) . . . . ?
K1 O24 C27 C28 37.3(5) . . . . ?
K1 O31 C31 C32 59.4(6) . . . . ?
K1 O31 C38 C37 40.5(8) . . . . ?
K1 O32 C32 C31 26.1(8) . . . . ?
K1 O32 C33 C34 59.2(7) . . . . ?
K1 O33 C34 C33 39.7(6) . . . . ?
K1 O33 C35 C36 60.6(5) . . . . ?
K1 O34 C36 C35 32.7(7) . . . . ?
K1 O34 C37 C38 56.2(7) . . . . ?
K1 C37 C38 O31 -25.5(5) . . . . ?
O21 C21 C22 O22 -62.0(6) . . . . ?
O22 C23 C24 O23 -59.7(5) . . . . ?
O23 C25 C26 O24 -62.8(5) . . . . ?
O24 C27 C28 O21 -64.2(5) . . . . ?
C21 O21 C28 C27 -76.9(5) . . . . ?
C22 O22 C23 C24 169.6(4) . . . . ?
C23 O22 C22 C21 -77.6(6) . . . . ?
C24 O23 C25 C26 158.1(4) . . . . ?
C25 O23 C24 C23 -78.7(5) . . . . ?
C26 O24 C27 C28 169.1(4) . . . . ?
C27 O24 C26 C25 -73.6(5) . . . . ?
C28 O21 C21 C22 157.5(4) . . . . ?
O31 C31 C32 O32 -57.1(8) . . . . ?
O32 C33 C34 O33 -66.9(7) . . . . ?
O33 C35 C36 O34 -62.5(7) . . . . ?
O34 C37 C38 O31 -65.4(8) . . . . ?
C31 O31 C38 C37 167.6(6) . . . . ?
C32 O32 C33 C34 -81.2(8) . . . . ?
C33 O32 C32 C31 159.9(6) . . . . ?
C34 O33 C35 C36 -71.4(7) . . . . ?
C35 O33 C34 C33 166.3(5) . . . . ?
C36 O34 C37 K1 -135.3(6) . . . . ?
C36 O34 C37 C38 -79.2(8) . . . . ?
C37 O34 C36 C35 159.3(6) . . . . ?
C38 O31 C31 C32 -75.6(7) . . . . ?
K2 O41A C41A C42A 37.8(6) . . . . ?
K2 O41A C48A C47A 58.6(8) . . . . ?
K2 O42A C42A C41A 55.0(8) . . . . ?
K2 O42A C43A C44A 30.7(6) . . . . ?
K2 O43A C44A C43A 57.7(6) . . . . ?
K2 O43A C45A C46A 34.7(6) . . . . ?
K2 O44A C46A C45A 55.7(8) . . . . ?
K2 O44A C47A C48A 28.9(6) . . . . ?
K2 O41B C41B C42B -60(4) . . . . ?
K2 O41B C48B C47B -31(3) . . . . ?
K2 O42B C42B C41B -31(2) . . . . ?
K2 O42B C43B C44B -45(3) . . . . ?
K2 O43B C44B C43B -33(2) . . . . ?
K2 O43B C45B C46B -56(4) . . . . ?
K2 O44B C46B C45B -28(2) . . . . ?
K2 O44B C47B C48B -49(3) . . . . ?
K2 O51A C51A C52A 35.0(9) . . . . ?
K2 O51A C58A C57A 57.5(18) . . . . ?
K2 O52A C52A C51A 57.8(17) . . . . ?
K2 O52A C53A C54A 31.1(14) . . . . ?
K2 O53A C54A C53A 58(2) . . . . ?
K2 O53A C55A C56A 28.9(12) . . . . ?
K2 O54A C56A C55A 58.5(18) . . . . ?
K2 O54A C57A C58A 31.2(13) . . . . ?
K2 O54B C51B C52B -56(3) . . . . ?
K2 O54B C58B C57B -28.8(15) . . . . ?
K2 O55B C52B C51B -35.4(18) . . . . ?
K2 O55B C53B C54B -53(3) . . . . ?
K2 O56B C54B C53B -31.0(18) . . . . ?
K2 O56B C55B C56B -53(3) . . . . ?
K2 O57B C56B C55B -28(2) . . . . ?
K2 O57B C57B C58B -59(3) . . . . ?
O41A C41A C42A O42A -63.3(9) . . . . ?
O42A C43A C44A O43A -59.9(8) . . . . ?
O43A C45A C46A O44A -61.4(8) . . . . ?
O44A C47A C48A O41A -60.5(9) . . . . ?
C41A O41A C48A C47A -72.6(9) . . . . ?
C42A O42A C43A C44A 162.3(6) . . . . ?
C43A O42A C42A C41A -80.5(8) . . . . ?
C44A O43A C45A C46A 164.6(5) . . . . ?
C45A O43A C44A C43A -75.7(7) . . . . ?
C46A O44A C47A C48A 161.7(6) . . . . ?
C47A O44A C46A C45A -81.4(8) . . . . ?
C48A O41A C41A C42A 164.3(6) . . . . ?
O41B C41B C42B O42B 62(4) . . . . ?
O42B C43B C44B O43B 52(3) . . . . ?
O43B C45B C46B O44B 59(4) . . . . ?
O44B C47B C48B O41B 54(4) . . . . ?
C41B O41B C48B C47B -163(2) . . . . ?
C42B O42B C43B C44B 88(3) . . . . ?
C43B O42B C42B C41B -163(2) . . . . ?
C44B O43B C45B C46B 77(4) . . . . ?
C45B O43B C44B C43B -160(2) . . . . ?
C46B O44B C47B C48B 88(3) . . . . ?
C47B O44B C46B C45B -163(2) . . . . ?
C48B O41B C41B C42B 75(4) . . . . ?
O51A C51A C52A O52A -63.4(17) . . . . ?
O52A C53A C54A O53A -60(2) . . . . ?
O53A C55A C56A O54A -60.7(19) . . . . ?
O54A C57A C58A O51A -59.3(18) . . . . ?
C51A O51A C58A C57A -79.8(16) . . . . ?
C52A O52A C53A C54A 159.9(12) . . . . ?
C53A O52A C52A C51A -76.0(17) . . . . ?
C54A O53A C55A C56A 162.7(11) . . . . ?
C55A O53A C54A C53A -79.0(19) . . . . ?
C56A O54A C57A C58A 162.5(11) . . . . ?
C57A O54A C56A C55A -77.8(18) . . . . ?
C58A O51A C51A C52A 168.8(10) . . . . ?
O54B C51B C52B O55B 61(3) . . . . ?
O55B C53B C54B O56B 55(3) . . . . ?
O56B C55B C56B O57B 57(3) . . . . ?
O57B C57B C58B O54B 60(3) . . . . ?
C51B O54B C58B C57B -162.5(15) . . . . ?
C52B O55B C53B C54B 82(3) . . . . ?
C53B O55B C52B C51B -167.5(16) . . . . ?
C54B O56B C55B C56B 82(3) . . . . ?
C55B O56B C54B C53B -159.5(17) . . . . ?
C56B O57B C57B C58B 81(3) . . . . ?
C57B O57B C56B C55B -164.3(17) . . . . ?
C58B O54B C51B C52B 79(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.837(17)
2 0.163(17)

####################################################################### 
# 
# 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_cj105
_database_code_depnum_ccdc_archive 'CCDC 2078646'
loop_
_audit_author_name
_audit_author_address
'Mark D. Smith'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H68 B20 K2 O12, 3(C7 H8)'
_chemical_formula_sum            'C49 H92 B20 K2 O12'
_chemical_formula_weight         1167.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.5139(6)
_cell_length_b                   19.6651(8)
_cell_length_c                   22.9425(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.114(2)
_cell_angle_gamma                90
_cell_volume                     6465.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1495 before and 0.0682 after correction. 
The Ratio of minimum to maximum transmission is 0.9009.
 The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            164948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         1.371
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11542
_reflns_number_total             14940
_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       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00059(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         14940
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.023
_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)+(0.0595P)²+6.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1411
_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. Restrained planarity
 C51B, C52B, C53B, C54B, C55B, C56B, C57B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C54B) = Uanis(C57A)
Uanis(C56B) = Uanis(C52A)
Uanis(C56A) = Uanis(C52B)
Uanis(O21B) = Uanis(O21A)
Uanis(C27B) = Uanis(C27A)
Uanis(C28B) = Uanis(C28A)
Uanis(O24B) = Uanis(O24A)
Uanis(C29A) = Uanis(C29B)
Uanis(C30A) = Uanis(C30B)
Uanis(C24B) = Uanis(C24A)
Uanis(C23B) = Uanis(C23A)
Uanis(O25A) = Uanis(O25B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(O26B) = Uanis(O26A)
Uanis(C25B) = Uanis(C25A)
Uanis(C34A) = Uanis(C34B)
Uanis(C33A) = Uanis(C33B)
Uanis(O23B) = Uanis(O23A)
Uanis(C26B) = Uanis(C26A)
Uanis(O22B) = Uanis(O22A)
4. Same fragment restrains
{O21A, O22A, O23A, O24A, O25A, O26A, C23A, C24A, C25A, C26A, C27A, C28A, C29A,
C30A, C31A, C32A, C33A, C34A} sigma for 1-2: 0.01, 1-3: 0.04
as
{O21B, O22B, O23B, O24B, O25B, O26B, C23B, C24B, C25B, C26B, C27B, C28B, C29B,
C30B, C31B, C32B, C33B, C34B}
{C41A, C42A, C43A, C44A, C45A, C46A, C47A} sigma for 1-2: 0.005, 1-3: 0.04
as
{C41B, C42B, C43B, C44B, C45B, C46B, C47B}
{C51A, C52A, C53A, C54A, C55A, C56A, C57A} sigma for 1-2: 0.005, 1-3: 0.04
as
{C51B, C52B, C53B, C54B, C55B, C56B, C57B}
5. Others
 Sof(C41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=1-FVAR(1)
 Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=FVAR(1)
 Sof(C51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(H54B)=
 Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=1-FVAR(2)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=FVAR(2)
 Sof(O21B)=Sof(O22B)=Sof(O23B)=Sof(O24B)=Sof(O25B)=Sof(O26B)=Sof(C23B)=
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25C)=
 Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=
 Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=
 Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=1-FVAR(3)
 Sof(O21A)=Sof(O22A)=Sof(O23A)=Sof(O24A)=Sof(O25A)=Sof(O26A)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23A(H23A,H23B), C24A(H24A,
 H24B), C25A(H25A,H25B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,H28B),
 C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,
 H33B), C34A(H34A,H34B), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D),
 C26B(H26C,H26D), C27B(H27C,H27D), C28B(H28C,H28D), C29B(H29C,H29D), C30B(H30C,
 H30D), C31B(H31C,H31D), C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D)
6.b Aromatic/amide H refined with riding coordinates:
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C42B(H42B),
 C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B), C52A(H52A), C53A(H53A),
 C54A(H54A), C55A(H55A), C56A(H56A), C52B(H52B), C53B(H53B), C54B(H54B),
 C55B(H55B), C56B(H56B), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
6.c Idealised Me refined as rotating group:
 C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C57A(H57A,H57B,H57C), C57B(H57D,
 H57E,H57F), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.44639(3) 0.25582(2) 0.44748(2) 0.02255(10) Uani 1 1 d . . . . .
K2 K 1.05212(3) 0.21215(2) 0.55765(2) 0.02594(11) Uani 1 1 d . . . . .
O11 O 0.43257(10) 0.11487(7) 0.40931(7) 0.0319(3) Uani 1 1 d . . . . .
O12 O 0.36690(12) 0.14516(9) 0.51477(7) 0.0416(4) Uani 1 1 d . . . . .
O13 O 0.38852(12) 0.27829(8) 0.55873(7) 0.0375(4) Uani 1 1 d . . . . .
O14 O 0.35119(10) 0.37836(7) 0.47109(6) 0.0279(3) Uani 1 1 d . . . . .
O15 O 0.37225(10) 0.34877(7) 0.35548(6) 0.0289(3) Uani 1 1 d . . . . .
O16 O 0.39077(11) 0.21377(8) 0.32454(6) 0.0300(3) Uani 1 1 d . . . . .
C11 C 0.38950(17) 0.06565(11) 0.44182(11) 0.0366(5) Uani 1 1 d . . . . .
H11A H 0.414498 0.019874 0.435441 0.044 Uiso 1 1 calc R . . . .
H11B H 0.321342 0.065068 0.427981 0.044 Uiso 1 1 calc R . . . .
C12 C 0.40827(19) 0.08274(12) 0.50493(11) 0.0429(6) Uani 1 1 d . . . . .
H12A H 0.382924 0.046677 0.528001 0.051 Uiso 1 1 calc R . . . .
H12B H 0.476474 0.085443 0.518233 0.051 Uiso 1 1 calc R . . . .
C13 C 0.37927(19) 0.15946(14) 0.57667(11) 0.0440(6) Uani 1 1 d . . . . .
H13A H 0.446550 0.159944 0.593185 0.053 Uiso 1 1 calc R . . . .
H13B H 0.348498 0.123958 0.597391 0.053 Uiso 1 1 calc R . . . .
C14 C 0.33764(19) 0.22625(15) 0.58486(11) 0.0460(6) Uani 1 1 d . . . . .
H14A H 0.271413 0.226514 0.565942 0.055 Uiso 1 1 calc R . . . .
H14B H 0.340124 0.235483 0.627498 0.055 Uiso 1 1 calc R . . . .
C15 C 0.35650(16) 0.34403(11) 0.57034(10) 0.0329(5) Uani 1 1 d . . . . .
H15A H 0.379309 0.356461 0.611943 0.039 Uiso 1 1 calc R . . . .
H15B H 0.287427 0.344536 0.564140 0.039 Uiso 1 1 calc R . . . .
C16 C 0.39139(17) 0.39456(11) 0.52996(9) 0.0342(5) Uani 1 1 d . . . . .
H16A H 0.373346 0.441181 0.539916 0.041 Uiso 1 1 calc R . . . .
H16B H 0.460291 0.392416 0.534345 0.041 Uiso 1 1 calc R . . . .
C17 C 0.36707(15) 0.42997(10) 0.43071(9) 0.0287(4) Uani 1 1 d . . . . .
H17A H 0.434912 0.437493 0.432525 0.034 Uiso 1 1 calc R . . . .
H17B H 0.338287 0.473162 0.440801 0.034 Uiso 1 1 calc R . . . .
C18 C 0.32435(14) 0.40744(11) 0.36962(9) 0.0277(4) Uani 1 1 d . . . . .
H18A H 0.257321 0.397104 0.368439 0.033 Uiso 1 1 calc R . . . .
H18B H 0.330005 0.443998 0.340731 0.033 Uiso 1 1 calc R . . . .
C19 C 0.33717(17) 0.32480(11) 0.29810(9) 0.0325(5) Uani 1 1 d . . . . .
H19A H 0.337631 0.361909 0.268984 0.039 Uiso 1 1 calc R . . . .
H19B H 0.272094 0.308871 0.296412 0.039 Uiso 1 1 calc R . . . .
C20 C 0.39774(17) 0.26743(11) 0.28396(9) 0.0335(5) Uani 1 1 d . . . . .
H20A H 0.376961 0.251478 0.243067 0.040 Uiso 1 1 calc R . . . .
H20B H 0.463314 0.282819 0.287338 0.040 Uiso 1 1 calc R . . . .
C21 C 0.44740(17) 0.15747(11) 0.31497(11) 0.0359(5) Uani 1 1 d . . . . .
H21A H 0.513946 0.168327 0.328543 0.043 Uiso 1 1 calc R . . . .
H21B H 0.439246 0.146376 0.272370 0.043 Uiso 1 1 calc R . . . .
C22 C 0.41856(17) 0.09858(11) 0.34885(11) 0.0364(5) Uani 1 1 d . . . . .
H22A H 0.351924 0.088034 0.335267 0.044 Uiso 1 1 calc R . . . .
H22B H 0.455882 0.058001 0.342151 0.044 Uiso 1 1 calc R . . . .
O21A O 1.1496(3) 0.08509(11) 0.59094(12) 0.0282(5) Uani 0.804(2) 1 d D . P A 1
O22A O 1.12614(14) 0.17881(12) 0.67874(8) 0.0275(5) Uani 0.804(2) 1 d D . P A 1
O23A O 1.12914(12) 0.31677(9) 0.64652(7) 0.0262(4) Uani 0.804(2) 1 d D . P A 1
O24A O 1.1124(3) 0.33563(13) 0.52915(13) 0.0279(6) Uani 0.804(2) 1 d D . P A 1
O25A O 1.0847(5) 0.2393(2) 0.44202(15) 0.0289(5) Uani 0.804(2) 1 d D . P A 1
O26A O 1.0478(6) 0.1048(3) 0.47557(18) 0.0275(6) Uani 0.804(2) 1 d D . P A 1
C23A C 1.1343(2) 0.06420(15) 0.64784(13) 0.0305(6) Uani 0.804(2) 1 d D . P A 1
H23A H 1.164594 0.019681 0.657793 0.037 Uiso 0.804(2) 1 calc R . P A 1
H23B H 1.066581 0.059151 0.648345 0.037 Uiso 0.804(2) 1 calc R . P A 1
C24A C 1.1744(2) 0.11658(17) 0.69231(12) 0.0308(6) Uani 0.804(2) 1 d D . P A 1
H24A H 1.167364 0.101512 0.732532 0.037 Uiso 0.804(2) 1 calc R . P A 1
H24B H 1.241743 0.122809 0.690940 0.037 Uiso 0.804(2) 1 calc R . P A 1
C25A C 1.15690(19) 0.23097(16) 0.71987(11) 0.0302(6) Uani 0.804(2) 1 d D . P A
1
H25A H 1.224522 0.239070 0.721195 0.036 Uiso 0.804(2) 1 calc R . P A 1
H25B H 1.146124 0.217489 0.759813 0.036 Uiso 0.804(2) 1 calc R . P A 1
C26A C 1.1031(2) 0.29429(15) 0.70069(11) 0.0274(6) Uani 0.804(2) 1 d D . P A 1
H26A H 1.035312 0.284801 0.695163 0.033 Uiso 0.804(2) 1 calc R . P A 1
H26B H 1.117293 0.330020 0.731187 0.033 Uiso 0.804(2) 1 calc R . P A 1
C27A C 1.0695(2) 0.36932(16) 0.62152(12) 0.0308(6) Uani 0.804(2) 1 d D . P A 1
H27A H 1.070725 0.407435 0.649825 0.037 Uiso 0.804(2) 1 calc R . P A 1
H27B H 1.004662 0.352339 0.612142 0.037 Uiso 0.804(2) 1 calc R . P A 1
C28A C 1.1029(4) 0.39350(18) 0.56569(14) 0.0298(7) Uani 0.804(2) 1 d D . P A 1
H28A H 1.057353 0.425942 0.544397 0.036 Uiso 0.804(2) 1 calc R . P A 1
H28B H 1.163665 0.416967 0.575734 0.036 Uiso 0.804(2) 1 calc R . P A 1
C29A C 1.1172(4) 0.3542(3) 0.46968(14) 0.0288(7) Uani 0.804(2) 1 d D . P A 1
H29A H 1.162433 0.391821 0.469014 0.035 Uiso 0.804(2) 1 calc R . P A 1
H29B H 1.055349 0.370028 0.449923 0.035 Uiso 0.804(2) 1 calc R . P A 1
C30A C 1.1473(5) 0.2940(3) 0.4380(2) 0.0288(10) Uani 0.804(2) 1 d D . P A 1
H30A H 1.147575 0.305555 0.395984 0.035 Uiso 0.804(2) 1 calc R . P A 1
H30B H 1.211326 0.280554 0.455720 0.035 Uiso 0.804(2) 1 calc R . P A 1
C31A C 1.0962(4) 0.1840(3) 0.4040(4) 0.0307(11) Uani 0.804(2) 1 d D . P A 1
H31A H 1.161547 0.167709 0.411463 0.037 Uiso 0.804(2) 1 calc R . P A 1
H31B H 1.081306 0.198529 0.362266 0.037 Uiso 0.804(2) 1 calc R . P A 1
C32A C 1.0311(4) 0.1283(4) 0.4164(2) 0.0295(10) Uani 0.804(2) 1 d D . P A 1
H32A H 0.966152 0.145138 0.407254 0.035 Uiso 0.804(2) 1 calc R . P A 1
H32B H 1.037359 0.089585 0.389682 0.035 Uiso 0.804(2) 1 calc R . P A 1
C33A C 1.1277(6) 0.0624(2) 0.48809(18) 0.0322(9) Uani 0.804(2) 1 d D . P A 1
H33A H 1.185116 0.089390 0.487515 0.039 Uiso 0.804(2) 1 calc R . P A 1
H33B H 1.125113 0.025969 0.458141 0.039 Uiso 0.804(2) 1 calc R . P A 1
C34A C 1.1278(6) 0.03221(17) 0.54826(18) 0.0325(6) Uani 0.804(2) 1 d D . P A 1
H34A H 1.065785 0.012653 0.551029 0.039 Uiso 0.804(2) 1 calc R . P A 1
H34B H 1.174877 -0.004508 0.555523 0.039 Uiso 0.804(2) 1 calc R . P A 1
O21B O 1.1438(14) 0.1027(6) 0.5931(5) 0.0282(5) Uani 0.196(2) 1 d D . P A 2
O22B O 1.1066(7) 0.2041(4) 0.6718(4) 0.0275(5) Uani 0.196(2) 1 d D . P A 2
O23B O 1.0547(5) 0.3317(4) 0.6255(3) 0.0262(4) Uani 0.196(2) 1 d D . P A 2
O24B O 1.1237(14) 0.3445(6) 0.5187(6) 0.0279(6) Uani 0.196(2) 1 d D . P A 2
O25B O 1.086(2) 0.2408(9) 0.4328(7) 0.0289(5) Uani 0.196(2) 1 d D . P A 2
O26B O 1.055(2) 0.1082(11) 0.4743(7) 0.0275(6) Uani 0.196(2) 1 d D . P A 2
C23B C 1.1316(12) 0.0887(6) 0.6519(5) 0.0305(6) Uani 0.196(2) 1 d D . P A 2
H23C H 1.167743 0.047553 0.665985 0.037 Uiso 0.196(2) 1 calc R . P A 2
H23D H 1.064850 0.079189 0.652911 0.037 Uiso 0.196(2) 1 calc R . P A 2
C24B C 1.1626(10) 0.1466(6) 0.6918(5) 0.0308(6) Uani 0.196(2) 1 d D . P A 2
H24C H 1.155285 0.135212 0.732812 0.037 Uiso 0.196(2) 1 calc R . P A 2
H24D H 1.229204 0.156762 0.690940 0.037 Uiso 0.196(2) 1 calc R . P A 2
C25B C 1.1293(9) 0.2625(6) 0.7062(5) 0.0302(6) Uani 0.196(2) 1 d D . P A 2
H25C H 1.191770 0.279385 0.700992 0.036 Uiso 0.196(2) 1 calc R . P A 2
H25D H 1.130145 0.252044 0.748455 0.036 Uiso 0.196(2) 1 calc R . P A 2
C26B C 1.0569(8) 0.3145(6) 0.6859(4) 0.0274(6) Uani 0.196(2) 1 d D . P A 2
H26C H 0.994963 0.296918 0.691504 0.033 Uiso 0.196(2) 1 calc R . P A 2
H26D H 1.069666 0.355983 0.710364 0.033 Uiso 0.196(2) 1 calc R . P A 2
C27B C 1.1196(8) 0.3818(5) 0.6154(5) 0.0308(6) Uani 0.196(2) 1 d D . P A 2
H27C H 1.183817 0.363581 0.625284 0.037 Uiso 0.196(2) 1 calc R . P A 2
H27D H 1.114108 0.421798 0.640815 0.037 Uiso 0.196(2) 1 calc R . P A 2
C28B C 1.101(2) 0.4024(9) 0.5517(6) 0.0298(7) Uani 0.196(2) 1 d D . P A 2
H28C H 1.034334 0.414781 0.539983 0.036 Uiso 0.196(2) 1 calc R . P A 2
H28D H 1.139825 0.441877 0.544635 0.036 Uiso 0.196(2) 1 calc R . P A 2
C29B C 1.106(2) 0.3568(12) 0.4572(7) 0.0288(7) Uani 0.196(2) 1 d D . P A 2
H29C H 1.137098 0.399397 0.447906 0.035 Uiso 0.196(2) 1 calc R . P A 2
H29D H 1.038196 0.361546 0.443641 0.035 Uiso 0.196(2) 1 calc R . P A 2
C30B C 1.143(2) 0.2982(12) 0.4271(12) 0.0288(10) Uani 0.196(2) 1 d D . P A 2
H30C H 1.142753 0.308833 0.384844 0.035 Uiso 0.196(2) 1 calc R . P A 2
H30D H 1.208514 0.288581 0.445399 0.035 Uiso 0.196(2) 1 calc R . P A 2
C31B C 1.114(2) 0.1820(12) 0.4042(17) 0.0307(11) Uani 0.196(2) 1 d D . P A 2
H31C H 1.178094 0.168452 0.421585 0.037 Uiso 0.196(2) 1 calc R . P A 2
H31D H 1.111895 0.190540 0.361528 0.037 Uiso 0.196(2) 1 calc R . P A 2
C32B C 1.045(2) 0.1276(16) 0.4140(9) 0.0295(10) Uani 0.196(2) 1 d D . P A 2
H32C H 0.981043 0.144511 0.400921 0.035 Uiso 0.196(2) 1 calc R . P A 2
H32D H 1.054847 0.087314 0.389824 0.035 Uiso 0.196(2) 1 calc R . P A 2
C33B C 1.136(3) 0.0687(11) 0.4942(7) 0.0322(9) Uani 0.196(2) 1 d D . P A 2
H33C H 1.192426 0.096624 0.494277 0.039 Uiso 0.196(2) 1 calc R . P A 2
H33D H 1.138600 0.029468 0.467534 0.039 Uiso 0.196(2) 1 calc R . P A 2
C34B C 1.130(3) 0.0442(7) 0.5557(8) 0.0325(6) Uani 0.196(2) 1 d D . P A 2
H34C H 1.068288 0.023583 0.557312 0.039 Uiso 0.196(2) 1 calc R . P A 2
H34D H 1.178923 0.009819 0.568273 0.039 Uiso 0.196(2) 1 calc R . P A 2
C1 C 0.63634(12) 0.32409(9) 0.46248(8) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.74469(12) 0.29582(9) 0.49151(8) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.74844(12) 0.23290(9) 0.53119(8) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.85597(12) 0.20512(9) 0.56058(8) 0.0202(4) Uani 1 1 d . . . . .
B1 B 0.70633(16) 0.28501(11) 0.41838(9) 0.0233(4) Uani 1 1 d . . . . .
H1 H 0.6885(16) 0.2354(12) 0.4007(10) 0.027(6) Uiso 1 1 d . . . . .
B2 B 0.64656(17) 0.35951(12) 0.39457(10) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.5877(16) 0.3557(12) 0.3603(10) 0.029(6) Uiso 1 1 d . . . . .
B3 B 0.64578(16) 0.41114(11) 0.45639(10) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.5865(16) 0.4412(12) 0.4613(10) 0.028(6) Uiso 1 1 d . . . . .
B4 B 0.70473(14) 0.36867(10) 0.51799(9) 0.0187(4) Uani 1 1 d . . . . .
H4 H 0.6870(14) 0.3699(10) 0.5621(9) 0.018(5) Uiso 1 1 d . . . . .
B5 B 0.82586(16) 0.30726(12) 0.44500(9) 0.0231(4) Uani 1 1 d . . . . .
H5 H 0.8788(16) 0.2702(12) 0.4445(10) 0.026(6) Uiso 1 1 d . . . . .
B6 B 0.76392(17) 0.34952(13) 0.38286(10) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.7802(18) 0.3410(13) 0.3387(11) 0.041(7) Uiso 1 1 d . . . . .
B7 B 0.72553(17) 0.42941(12) 0.40681(10) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.7178(16) 0.4733(12) 0.3794(10) 0.032(6) Uiso 1 1 d . . . . .
B8 B 0.76216(15) 0.43508(11) 0.48456(10) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.7769(15) 0.4835(11) 0.5060(9) 0.024(5) Uiso 1 1 d . . . . .
B9 B 0.82451(14) 0.36015(11) 0.50768(9) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.8779(15) 0.3544(11) 0.5452(10) 0.025(6) Uiso 1 1 d . . . . .
B10 B 0.83565(16) 0.39688(12) 0.43871(10) 0.0258(5) Uani 1 1 d . . . . .
H10 H 0.8997(17) 0.4204(13) 0.4324(11) 0.037(7) Uiso 1 1 d . . . . .
B11 B 0.78930(15) 0.15991(11) 0.50496(10) 0.0220(4) Uani 1 1 d . . . . .
H11 H 0.8078(15) 0.1582(11) 0.4617(10) 0.027(6) Uiso 1 1 d . . . . .
B12 B 0.84905(16) 0.11786(12) 0.56671(10) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.9113(16) 0.0890(12) 0.5612(10) 0.031(6) Uiso 1 1 d . . . . .
B13 B 0.84736(16) 0.16955(12) 0.62816(10) 0.0239(4) Uani 1 1 d . . . . .
H13 H 0.9091(16) 0.1727(12) 0.6630(10) 0.033(6) Uiso 1 1 d . . . . .
B14 B 0.78650(14) 0.24387(11) 0.60462(9) 0.0195(4) Uani 1 1 d . . . . .
H14 H 0.8032(15) 0.2933(11) 0.6220(9) 0.022(5) Uiso 1 1 d . . . . .
B15 B 0.66930(15) 0.16774(10) 0.51496(10) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.6167(14) 0.1723(10) 0.4760(9) 0.018(5) Uiso 1 1 d . . . . .
B16 B 0.73299(16) 0.09325(11) 0.53815(11) 0.0249(5) Uani 1 1 d . . . . .
H16 H 0.7166(17) 0.0454(12) 0.5142(10) 0.034(6) Uiso 1 1 d . . . . .
B17 B 0.76947(16) 0.09918(12) 0.61609(11) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.7745(16) 0.0542(12) 0.6452(10) 0.029(6) Uiso 1 1 d . . . . .
B18 B 0.73017(16) 0.17905(12) 0.64010(10) 0.0236(4) Uani 1 1 d . . . . .
H18 H 0.7134(16) 0.1887(12) 0.6835(10) 0.029(6) Uiso 1 1 d . . . . .
B19 B 0.66744(14) 0.22090(11) 0.57778(9) 0.0197(4) Uani 1 1 d . . . . .
H19 H 0.6118(14) 0.2592(10) 0.5774(9) 0.016(5) Uiso 1 1 d . . . . .
B20 B 0.65904(15) 0.13143(11) 0.58427(10) 0.0240(4) Uani 1 1 d . . . . .
H20 H 0.5956(16) 0.1062(12) 0.5930(10) 0.030(6) Uiso 1 1 d . . . . .
C41A C 0.11873(17) 0.10150(13) 0.22693(11) 0.0279(6) Uani 0.831(4) 1 d D . P B
1
C42A C 0.1202(4) 0.0572(4) 0.27437(18) 0.0268(11) Uani 0.831(4) 1 d D . P B 1
H42A H 0.160035 0.066738 0.310420 0.032 Uiso 0.831(4) 1 calc R . P B 1
C43A C 0.06524(18) -0.00024(14) 0.27029(12) 0.0310(6) Uani 0.831(4) 1 d D . P B
1
H43A H 0.067638 -0.029789 0.303257 0.037 Uiso 0.831(4) 1 calc R . P B 1
C44A C 0.00643(19) -0.01496(16) 0.21812(15) 0.0339(7) Uani 0.831(4) 1 d D . P B
1
H44A H -0.031927 -0.054349 0.215128 0.041 Uiso 0.831(4) 1 calc R . P B 1
C45A C 0.0043(2) 0.02815(16) 0.17075(12) 0.0353(7) Uani 0.831(4) 1 d D . P B 1
H45A H -0.036088 0.018716 0.134883 0.042 Uiso 0.831(4) 1 calc R . P B 1
C46A C 0.0608(2) 0.0853(2) 0.17507(12) 0.0314(7) Uani 0.831(4) 1 d D . P B 1
H46A H 0.059725 0.113953 0.141627 0.038 Uiso 0.831(4) 1 calc R . P B 1
C47A C 0.1776(2) 0.16413(16) 0.23199(16) 0.0438(8) Uani 0.831(4) 1 d D . P B 1
H47A H 0.218664 0.164376 0.270252 0.066 Uiso 0.831(4) 1 calc GR . P B 1
H47B H 0.137272 0.204378 0.228851 0.066 Uiso 0.831(4) 1 calc GR . P B 1
H47C H 0.215389 0.164746 0.200201 0.066 Uiso 0.831(4) 1 calc GR . P B 1
C41B C 0.0637(8) 0.0330(6) 0.2343(5) 0.030(3) Uiso 0.169(4) 1 d D . P B 2
C42B C 0.0477(14) 0.0611(8) 0.1779(6) 0.032(5) Uiso 0.169(4) 1 d D . P B 2
H42B H 0.011468 0.036917 0.146449 0.038 Uiso 0.169(4) 1 calc R . P B 2
C43B C 0.0840(12) 0.1237(8) 0.1677(7) 0.059(5) Uiso 0.169(4) 1 d D . P B 2
H43B H 0.068370 0.144671 0.130149 0.071 Uiso 0.169(4) 1 calc R . P B 2
C44B C 0.1435(13) 0.1561(9) 0.2122(6) 0.054(6) Uiso 0.169(4) 1 d D . P B 2
H44B H 0.171821 0.197842 0.204046 0.064 Uiso 0.169(4) 1 calc R . P B 2
C45B C 0.1622(11) 0.1287(8) 0.2679(6) 0.051(4) Uiso 0.169(4) 1 d D . P B 2
H45B H 0.203648 0.150747 0.298282 0.062 Uiso 0.169(4) 1 calc R . P B 2
C46B C 0.119(3) 0.0682(14) 0.2787(8) 0.044(12) Uiso 0.169(4) 1 d D . P B 2
H46B H 0.127932 0.050458 0.317696 0.053 Uiso 0.169(4) 1 calc R . P B 2
C47B C 0.0154(14) -0.0326(7) 0.2413(9) 0.053(6) Uiso 0.169(4) 1 d D . P B 2
H47D H -0.045882 -0.023590 0.252482 0.080 Uiso 0.169(4) 1 calc GR . P B 2
H47E H 0.052885 -0.059795 0.272209 0.080 Uiso 0.169(4) 1 calc GR . P B 2
H47F H 0.007433 -0.057716 0.203964 0.080 Uiso 0.169(4) 1 calc GR . P B 2
C51A C 0.04854(19) 0.40793(15) 0.27457(12) 0.0381(7) Uani 0.890(4) 1 d D . P C
1
C52A C 0.0261(2) 0.42851(17) 0.32776(15) 0.0419(8) Uani 0.890(4) 1 d D . P C 1
H52A H -0.019041 0.403455 0.344604 0.050 Uiso 0.890(4) 1 calc R . P C 1
C53A C 0.0662(2) 0.48308(17) 0.35679(13) 0.0465(8) Uani 0.890(4) 1 d D . P C 1
H53A H 0.049599 0.495424 0.393783 0.056 Uiso 0.890(4) 1 calc R . P C 1
C54A C 0.1304(3) 0.52078(19) 0.33370(15) 0.0476(9) Uani 0.890(4) 1 d D . P C 1
H54A H 0.157380 0.559773 0.354107 0.057 Uiso 0.890(4) 1 calc R . P C 1
C55A C 0.15614(19) 0.50206(16) 0.28033(13) 0.0436(8) Uani 0.890(4) 1 d D . P C
1
H55A H 0.201257 0.527830 0.264049 0.052 Uiso 0.890(4) 1 calc R . P C 1
C56A C 0.1149(3) 0.4446(2) 0.25052(16) 0.0407(6) Uani 0.890(4) 1 d D . P C 1
H56A H 0.132401 0.430953 0.214084 0.049 Uiso 0.890(4) 1 calc R . P C 1
C57A C 0.0038(3) 0.3461(2) 0.24248(18) 0.0675(11) Uani 0.890(4) 1 d D . P C 1
H57A H 0.011203 0.306816 0.269129 0.101 Uiso 0.890(4) 1 calc GR . P C 1
H57B H 0.034025 0.336542 0.208066 0.101 Uiso 0.890(4) 1 calc GR . P C 1
H57C H -0.062745 0.354803 0.229466 0.101 Uiso 0.890(4) 1 calc GR . P C 1
C51B C 0.0956(13) 0.4775(9) 0.3010(9) 0.054(7) Uiso 0.110(4) 1 d D . P C 2
C52B C 0.1159(16) 0.4476(11) 0.2504(10) 0.0407(6) Uani 0.110(4) 1 d D . P C 2
H52B H 0.162414 0.466124 0.230259 0.049 Uiso 0.110(4) 1 calc R . P C 2
C53B C 0.0682(16) 0.3916(11) 0.2302(10) 0.052(7) Uiso 0.110(4) 1 d D . P C 2
H53B H 0.082115 0.370781 0.195255 0.063 Uiso 0.110(4) 1 calc R . P C 2
C54B C 0.0010(16) 0.3632(12) 0.2577(10) 0.0675(11) Uani 0.110(4) 1 d D . P C 2
H54B H -0.030642 0.323506 0.241594 0.081 Uiso 0.110(4) 1 calc R . P C 2
C55B C -0.0219(17) 0.3915(11) 0.3087(10) 0.055(7) Uiso 0.110(4) 1 d D . P C 2
H55B H -0.068484 0.372171 0.328395 0.066 Uiso 0.110(4) 1 calc R . P C 2
C56B C 0.0274(16) 0.4503(11) 0.3300(11) 0.0419(8) Uani 0.110(4) 1 d D . P C 2
H56B H 0.013792 0.471636 0.364775 0.050 Uiso 0.110(4) 1 calc R . P C 2
C57B C 0.149(2) 0.5406(12) 0.3238(14) 0.053(11) Uiso 0.110(4) 1 d D . P C 2
H57D H 0.199648 0.548563 0.300987 0.080 Uiso 0.110(4) 1 calc GR . P C 2
H57E H 0.175329 0.534212 0.365510 0.080 Uiso 0.110(4) 1 calc GR . P C 2
H57F H 0.106838 0.579770 0.319782 0.080 Uiso 0.110(4) 1 calc GR . P C 2
C61 C 0.80055(15) 0.11135(12) 0.27747(9) 0.0305(5) Uani 1 1 d . . . . .
C62 C 0.76744(16) 0.06148(12) 0.23652(9) 0.0352(5) Uani 1 1 d . . . . .
H62 H 0.796259 0.055776 0.202443 0.042 Uiso 1 1 calc R . . . .
C63 C 0.69399(18) 0.02031(13) 0.24429(11) 0.0421(6) Uani 1 1 d . . . . .
H63 H 0.672400 -0.013291 0.215607 0.051 Uiso 1 1 calc R . . . .
C64 C 0.65111(18) 0.02760(14) 0.29393(12) 0.0451(6) Uani 1 1 d . . . . .
H64 H 0.600122 -0.000711 0.299386 0.054 Uiso 1 1 calc R . . . .
C65 C 0.68397(18) 0.07705(14) 0.33565(11) 0.0426(6) Uani 1 1 d . . . . .
H65 H 0.655612 0.082408 0.369951 0.051 Uiso 1 1 calc R . . . .
C66 C 0.75751(16) 0.11813(13) 0.32714(9) 0.0347(5) Uani 1 1 d . . . . .
H66 H 0.779248 0.151748 0.355767 0.042 Uiso 1 1 calc R . . . .
C67 C 0.88076(17) 0.15663(13) 0.26815(11) 0.0403(5) Uani 1 1 d . . . . .
H67A H 0.868432 0.176266 0.228414 0.060 Uiso 1 1 calc GR . . . .
H67B H 0.938357 0.129813 0.272469 0.060 Uiso 1 1 calc GR . . . .
H67C H 0.887643 0.193239 0.297496 0.060 Uiso 1 1 calc GR . . . .


_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 O11 2.9043(15) . ?
K1 O12 3.0025(17) . ?
K1 O13 2.8452(16) . ?
K1 O14 2.8718(15) . ?
K1 O15 2.8696(15) . ?
K1 O16 2.9273(15) . ?
K1 C1 3.0366(19) . ?
K1 H15 2.95(2) . ?
K2 O21A 2.913(2) . ?
K2 O22A 2.891(2) . ?
K2 O23A 2.9862(18) . ?
K2 O24A 2.696(2) . ?
K2 O25A 2.818(3) . ?
K2 O26A 2.822(5) . ?
K2 O21B 2.592(13) . ?
K2 O22B 2.619(9) . ?
K2 O23B 2.818(8) . ?
K2 O24B 2.991(12) . ?
K2 O26B 2.805(19) . ?
K2 C4 2.8618(19) . ?
O11 C11 1.425(3) . ?
O11 C22 1.407(3) . ?
O12 C12 1.400(3) . ?
O12 C13 1.431(3) . ?
O13 C14 1.446(3) . ?
O13 C15 1.413(3) . ?
O14 C16 1.420(2) . ?
O14 C17 1.417(3) . ?
O15 C18 1.411(2) . ?
O15 C19 1.415(2) . ?
O16 C20 1.421(3) . ?
O16 C21 1.417(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.469(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.470(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.507(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.497(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.491(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O21A C23A 1.419(3) . ?
O21A C34A 1.429(3) . ?
O22A C24A 1.420(3) . ?
O22A C25A 1.417(3) . ?
O23A C26A 1.425(3) . ?
O23A C27A 1.410(3) . ?
O24A C28A 1.433(3) . ?
O24A C29A 1.425(4) . ?
O25A C30A 1.421(3) . ?
O25A C31A 1.419(4) . ?
O26A C32A 1.419(3) . ?
O26A C33A 1.419(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.501(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.498(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.516(5) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.491(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.502(4) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.503(4) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
O21B C23B 1.415(8) . ?
O21B C34B 1.429(9) . ?
O22B C24B 1.425(9) . ?
O22B C25B 1.401(9) . ?
O23B C26B 1.421(8) . ?
O23B C27B 1.407(8) . ?
O24B C28B 1.433(9) . ?
O24B C29B 1.414(9) . ?
O25B C30B 1.421(9) . ?
O25B C31B 1.420(9) . ?
O26B C32B 1.419(9) . ?
O26B C33B 1.418(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.487(9) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.489(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.500(10) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.489(9) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.503(9) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.506(9) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C1 C2 1.701(2) . ?
C1 B1 1.724(3) . ?
C1 B2 1.734(3) . ?
C1 B3 1.725(3) . ?
C1 B4 1.725(3) . ?
C2 C3 1.532(2) . ?
C2 B1 1.695(3) . ?
C2 B4 1.694(3) . ?
C2 B5 1.725(3) . ?
C2 B9 1.716(3) . ?
C3 C4 1.690(2) . ?
C3 B11 1.699(3) . ?
C3 B14 1.702(3) . ?
C3 B15 1.722(3) . ?
C3 B19 1.726(3) . ?
C4 B11 1.721(3) . ?
C4 B12 1.726(3) . ?
C4 B13 1.724(3) . ?
C4 B14 1.715(3) . ?
B1 H1 1.07(2) . ?
B1 B2 1.746(3) . ?
B1 B5 1.800(3) . ?
B1 B6 1.786(3) . ?
B2 H2 1.07(2) . ?
B2 B3 1.746(3) . ?
B2 B6 1.777(4) . ?
B2 B7 1.783(3) . ?
B3 H3 1.06(2) . ?
B3 B4 1.745(3) . ?
B3 B7 1.783(3) . ?
B3 B8 1.774(3) . ?
B4 H4 1.08(2) . ?
B4 B8 1.786(3) . ?
B4 B9 1.799(3) . ?
B5 H5 1.06(2) . ?
B5 B6 1.768(3) . ?
B5 B9 1.777(3) . ?
B5 B10 1.776(3) . ?
B6 H6 1.09(3) . ?
B6 B7 1.783(3) . ?
B6 B10 1.781(3) . ?
B7 H7 1.06(2) . ?
B7 B8 1.782(3) . ?
B7 B10 1.769(3) . ?
B8 H8 1.08(2) . ?
B8 B9 1.766(3) . ?
B8 B10 1.779(3) . ?
B9 H9 1.07(2) . ?
B9 B10 1.770(3) . ?
B10 H10 1.07(2) . ?
B11 H11 1.07(2) . ?
B11 B12 1.748(3) . ?
B11 B15 1.799(3) . ?
B11 B16 1.779(3) . ?
B12 H12 1.09(2) . ?
B12 B13 1.741(3) . ?
B12 B16 1.775(3) . ?
B12 B17 1.780(3) . ?
B13 H13 1.10(2) . ?
B13 B14 1.748(3) . ?
B13 B17 1.781(3) . ?
B13 B18 1.775(3) . ?
B14 H14 1.06(2) . ?
B14 B18 1.779(3) . ?
B14 B19 1.798(3) . ?
B15 H15 1.08(2) . ?
B15 B16 1.768(3) . ?
B15 B19 1.784(3) . ?
B15 B20 1.771(3) . ?
B16 H16 1.10(2) . ?
B16 B17 1.786(3) . ?
B16 B20 1.787(3) . ?
B17 H17 1.10(2) . ?
B17 B18 1.788(3) . ?
B17 B20 1.770(3) . ?
B18 H18 1.08(2) . ?
B18 B19 1.772(3) . ?
B18 B20 1.779(3) . ?
B19 H19 1.10(2) . ?
B19 B20 1.772(3) . ?
B20 H20 1.09(2) . ?
C41A C42A 1.392(4) . ?
C41A C46A 1.381(4) . ?
C41A C47A 1.493(4) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.377(5) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.386(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.375(5) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.386(5) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C41B C42B 1.392(6) . ?
C41B C46B 1.380(6) . ?
C41B C47B 1.490(6) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.375(7) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.382(6) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.375(7) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.384(7) . ?
C46B H46B 0.9500 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C51A C52A 1.373(4) . ?
C51A C56A 1.386(5) . ?
C51A C57A 1.514(5) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.346(5) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.361(6) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.386(5) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.405(5) . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C51B C52B 1.372(7) . ?
C51B C56B 1.385(7) . ?
C51B C57B 1.512(7) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.344(7) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.362(8) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.383(7) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.406(7) . ?
C56B H56B 0.9500 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C61 C62 1.390(3) . ?
C61 C66 1.390(3) . ?
C61 C67 1.508(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.395(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(4) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
O11 K1 O12 56.59(5) . . ?
O11 K1 O16 56.26(4) . . ?
O11 K1 C1 118.31(5) . . ?
O11 K1 H15 63.4(4) . . ?
O12 K1 C1 132.69(5) . . ?
O12 K1 H15 81.9(4) . . ?
O13 K1 O11 113.74(5) . . ?
O13 K1 O12 57.26(5) . . ?
O13 K1 O14 58.75(4) . . ?
O13 K1 O15 115.55(4) . . ?
O13 K1 O16 146.38(5) . . ?
O13 K1 C1 102.79(5) . . ?
O13 K1 H15 104.1(4) . . ?
O14 K1 O11 147.72(4) . . ?
O14 K1 O12 106.00(5) . . ?
O14 K1 O16 110.57(4) . . ?
O14 K1 C1 93.61(5) . . ?
O14 K1 H15 146.7(4) . . ?
O15 K1 O11 112.72(4) . . ?
O15 K1 O12 135.24(5) . . ?
O15 K1 O14 57.91(4) . . ?
O15 K1 O16 57.13(4) . . ?
O15 K1 C1 91.70(5) . . ?
O15 K1 H15 136.1(4) . . ?
O16 K1 O12 102.76(4) . . ?
O16 K1 C1 109.94(5) . . ?
O16 K1 H15 98.6(4) . . ?
C1 K1 H15 60.5(4) . . ?
O21A K2 O23A 107.35(7) . . ?
O22A K2 O21A 57.48(7) . . ?
O22A K2 O23A 57.19(6) . . ?
O24A K2 O21A 132.33(11) . . ?
O24A K2 O22A 110.60(9) . . ?
O24A K2 O23A 56.25(8) . . ?
O24A K2 O25A 59.47(10) . . ?
O24A K2 O26A 119.04(13) . . ?
O24A K2 C4 114.28(9) . . ?
O25A K2 O21A 105.21(12) . . ?
O25A K2 O22A 148.79(16) . . ?
O25A K2 O23A 114.32(11) . . ?
O25A K2 O26A 60.19(12) . . ?
O25A K2 C4 110.31(16) . . ?
O26A K2 O21A 59.48(11) . . ?
O26A K2 O22A 115.93(11) . . ?
O26A K2 O23A 159.56(17) . . ?
O26A K2 C4 93.58(17) . . ?
O21B K2 O22B 65.0(3) . . ?
O21B K2 O23B 123.9(3) . . ?
O21B K2 O24B 129.1(6) . . ?
O21B K2 O26B 63.0(5) . . ?
O21B K2 C4 114.6(4) . . ?
O22B K2 O23B 61.4(2) . . ?
O22B K2 O24B 106.7(4) . . ?
O22B K2 O26B 127.1(5) . . ?
O22B K2 C4 96.7(2) . . ?
O23B K2 O24B 57.6(3) . . ?
O23B K2 C4 87.34(15) . . ?
O26B K2 O23B 170.1(5) . . ?
O26B K2 O24B 112.8(6) . . ?
O26B K2 C4 95.9(7) . . ?
C4 K2 O21A 113.33(9) . . ?
C4 K2 O22A 100.73(6) . . ?
C4 K2 O23A 106.47(5) . . ?
C4 K2 O24B 116.3(4) . . ?
C11 O11 K1 120.36(13) . . ?
C22 O11 K1 120.46(12) . . ?
C22 O11 C11 110.77(17) . . ?
C12 O12 K1 110.05(14) . . ?
C12 O12 C13 110.05(19) . . ?
C13 O12 K1 111.71(14) . . ?
C14 O13 K1 120.30(14) . . ?
C15 O13 K1 117.63(13) . . ?
C15 O13 C14 111.37(18) . . ?
C16 O14 K1 103.31(11) . . ?
C17 O14 K1 110.16(11) . . ?
C17 O14 C16 112.10(16) . . ?
C18 O15 K1 119.52(11) . . ?
C18 O15 C19 111.62(16) . . ?
C19 O15 K1 120.66(12) . . ?
C20 O16 K1 112.58(12) . . ?
C21 O16 K1 106.98(13) . . ?
C21 O16 C20 112.05(16) . . ?
O11 C11 H11A 109.8 . . ?
O11 C11 H11B 109.8 . . ?
O11 C11 C12 109.40(19) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
O12 C12 C11 110.0(2) . . ?
O12 C12 H12A 109.7 . . ?
O12 C12 H12B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O12 C13 H13A 110.1 . . ?
O12 C13 H13B 110.1 . . ?
O12 C13 C14 108.2(2) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
O13 C14 C13 109.4(2) . . ?
O13 C14 H14A 109.8 . . ?
O13 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
O13 C15 H15A 109.7 . . ?
O13 C15 H15B 109.7 . . ?
O13 C15 C16 109.65(18) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
O14 C16 C15 108.10(18) . . ?
O14 C16 H16A 110.1 . . ?
O14 C16 H16B 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O14 C17 H17A 110.1 . . ?
O14 C17 H17B 110.1 . . ?
O14 C17 C18 108.17(16) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
O15 C18 C17 108.01(16) . . ?
O15 C18 H18A 110.1 . . ?
O15 C18 H18B 110.1 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O15 C19 H19A 110.0 . . ?
O15 C19 H19B 110.0 . . ?
O15 C19 C20 108.39(18) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O16 C20 C19 108.21(17) . . ?
O16 C20 H20A 110.1 . . ?
O16 C20 H20B 110.1 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O16 C21 H21A 110.1 . . ?
O16 C21 H21B 110.1 . . ?
O16 C21 C22 107.97(18) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
O11 C22 C21 109.18(18) . . ?
O11 C22 H22A 109.8 . . ?
O11 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C23A O21A K2 110.45(17) . . ?
C23A O21A C34A 111.7(3) . . ?
C34A O21A K2 113.5(3) . . ?
C24A O22A K2 120.09(15) . . ?
C25A O22A K2 120.37(17) . . ?
C25A O22A C24A 112.7(2) . . ?
C26A O23A K2 105.04(14) . . ?
C27A O23A K2 95.05(14) . . ?
C27A O23A C26A 110.6(2) . . ?
C28A O24A K2 120.6(2) . . ?
C29A O24A K2 122.0(3) . . ?
C29A O24A C28A 112.4(3) . . ?
C30A O25A K2 114.2(3) . . ?
C31A O25A K2 119.1(3) . . ?
C31A O25A C30A 113.6(4) . . ?
C32A O26A K2 112.2(4) . . ?
C32A O26A C33A 113.3(4) . . ?
C33A O26A K2 111.9(3) . . ?
O21A C23A H23A 109.9 . . ?
O21A C23A H23B 109.9 . . ?
O21A C23A C24A 109.0(3) . . ?
H23A C23A H23B 108.3 . . ?
C24A C23A H23A 109.9 . . ?
C24A C23A H23B 109.9 . . ?
O22A C24A C23A 108.5(2) . . ?
O22A C24A H24A 110.0 . . ?
O22A C24A H24B 110.0 . . ?
C23A C24A H24A 110.0 . . ?
C23A C24A H24B 110.0 . . ?
H24A C24A H24B 108.4 . . ?
O22A C25A H25A 110.1 . . ?
O22A C25A H25B 110.1 . . ?
O22A C25A C26A 108.2(2) . . ?
H25A C25A H25B 108.4 . . ?
C26A C25A H25A 110.1 . . ?
C26A C25A H25B 110.1 . . ?
O23A C26A C25A 108.4(2) . . ?
O23A C26A H26A 110.0 . . ?
O23A C26A H26B 110.0 . . ?
C25A C26A H26A 110.0 . . ?
C25A C26A H26B 110.0 . . ?
H26A C26A H26B 108.4 . . ?
K2 C27A H27A 163.7 . . ?
K2 C27A H27B 66.3 . . ?
O23A C27A K2 60.64(13) . . ?
O23A C27A H27A 110.0 . . ?
O23A C27A H27B 110.0 . . ?
O23A C27A C28A 108.4(3) . . ?
H27A C27A H27B 108.4 . . ?
C28A C27A K2 86.16(18) . . ?
C28A C27A H27A 110.0 . . ?
C28A C27A H27B 110.0 . . ?
O24A C28A C27A 108.6(3) . . ?
O24A C28A H28A 110.0 . . ?
O24A C28A H28B 110.0 . . ?
C27A C28A H28A 110.0 . . ?
C27A C28A H28B 110.0 . . ?
H28A C28A H28B 108.4 . . ?
O24A C29A H29A 109.9 . . ?
O24A C29A H29B 109.9 . . ?
O24A C29A C30A 109.0(3) . . ?
H29A C29A H29B 108.3 . . ?
C30A C29A H29A 109.9 . . ?
C30A C29A H29B 109.9 . . ?
O25A C30A C29A 109.3(4) . . ?
O25A C30A H30A 109.8 . . ?
O25A C30A H30B 109.8 . . ?
C29A C30A H30A 109.8 . . ?
C29A C30A H30B 109.8 . . ?
H30A C30A H30B 108.3 . . ?
O25A C31A H31A 110.2 . . ?
O25A C31A H31B 110.2 . . ?
O25A C31A C32A 107.7(4) . . ?
H31A C31A H31B 108.5 . . ?
C32A C31A H31A 110.2 . . ?
C32A C31A H31B 110.2 . . ?
O26A C32A C31A 113.6(5) . . ?
O26A C32A H32A 108.8 . . ?
O26A C32A H32B 108.8 . . ?
C31A C32A H32A 108.8 . . ?
C31A C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
O26A C33A H33A 110.2 . . ?
O26A C33A H33B 110.2 . . ?
O26A C33A C34A 107.5(4) . . ?
H33A C33A H33B 108.5 . . ?
C34A C33A H33A 110.2 . . ?
C34A C33A H33B 110.2 . . ?
O21A C34A C33A 108.0(3) . . ?
O21A C34A H34A 110.1 . . ?
O21A C34A H34B 110.1 . . ?
C33A C34A H34A 110.1 . . ?
C33A C34A H34B 110.1 . . ?
H34A C34A H34B 108.4 . . ?
C23B O21B K2 109.0(9) . . ?
C23B O21B C34B 112.8(11) . . ?
C34B O21B K2 117.6(12) . . ?
C24B O22B K2 115.8(6) . . ?
C25B O22B K2 121.3(7) . . ?
C25B O22B C24B 113.4(9) . . ?
C26B O23B K2 109.7(6) . . ?
C27B O23B K2 116.3(6) . . ?
C27B O23B C26B 114.6(8) . . ?
C28B O24B K2 114.3(11) . . ?
C29B O24B K2 115.5(14) . . ?
C29B O24B C28B 111.8(13) . . ?
C30B O25B K2 114.8(13) . . ?
C31B O25B K2 112.6(16) . . ?
C31B O25B C30B 113.0(18) . . ?
C32B O26B K2 117.3(16) . . ?
C33B O26B K2 106.2(10) . . ?
C33B O26B C32B 114(2) . . ?
K2 C23B H23C 156.7 . . ?
K2 C23B H23D 85.0 . . ?
O21B C23B K2 47.4(7) . . ?
O21B C23B H23C 109.3 . . ?
O21B C23B H23D 109.3 . . ?
O21B C23B C24B 111.4(10) . . ?
H23C C23B H23D 108.0 . . ?
C24B C23B K2 83.1(6) . . ?
C24B C23B H23C 109.3 . . ?
C24B C23B H23D 109.3 . . ?
K2 C24B H24C 145.1 . . ?
K2 C24B H24D 102.9 . . ?
O22B C24B K2 42.6(5) . . ?
O22B C24B C23B 108.0(9) . . ?
O22B C24B H24C 110.1 . . ?
O22B C24B H24D 110.1 . . ?
C23B C24B K2 71.8(6) . . ?
C23B C24B H24C 110.1 . . ?
C23B C24B H24D 110.1 . . ?
H24C C24B H24D 108.4 . . ?
O22B C25B H25C 110.3 . . ?
O22B C25B H25D 110.3 . . ?
O22B C25B C26B 107.2(9) . . ?
H25C C25B H25D 108.5 . . ?
C26B C25B H25C 110.3 . . ?
C26B C25B H25D 110.3 . . ?
O23B C26B C25B 111.9(9) . . ?
O23B C26B H26C 109.2 . . ?
O23B C26B H26D 109.2 . . ?
C25B C26B H26C 109.2 . . ?
C25B C26B H26D 109.2 . . ?
H26C C26B H26D 107.9 . . ?
O23B C27B H27C 109.9 . . ?
O23B C27B H27D 109.9 . . ?
O23B C27B C28B 109.0(13) . . ?
H27C C27B H27D 108.3 . . ?
C28B C27B H27C 109.9 . . ?
C28B C27B H27D 109.9 . . ?
O24B C28B C27B 106.2(11) . . ?
O24B C28B H28C 110.5 . . ?
O24B C28B H28D 110.5 . . ?
C27B C28B H28C 110.5 . . ?
C27B C28B H28D 110.5 . . ?
H28C C28B H28D 108.7 . . ?
O24B C29B H29C 110.1 . . ?
O24B C29B H29D 110.1 . . ?
O24B C29B C30B 108.1(15) . . ?
H29C C29B H29D 108.4 . . ?
C30B C29B H29C 110.1 . . ?
C30B C29B H29D 110.1 . . ?
O25B C30B C29B 108.1(17) . . ?
O25B C30B H30C 110.1 . . ?
O25B C30B H30D 110.1 . . ?
C29B C30B H30C 110.1 . . ?
C29B C30B H30D 110.1 . . ?
H30C C30B H30D 108.4 . . ?
O25B C31B H31C 110.6 . . ?
O25B C31B H31D 110.6 . . ?
O25B C31B C32B 105.5(18) . . ?
H31C C31B H31D 108.8 . . ?
C32B C31B H31C 110.6 . . ?
C32B C31B H31D 110.6 . . ?
O26B C32B C31B 112(2) . . ?
O26B C32B H32C 109.3 . . ?
O26B C32B H32D 109.3 . . ?
C31B C32B H32C 109.3 . . ?
C31B C32B H32D 109.3 . . ?
H32C C32B H32D 107.9 . . ?
K2 C33B H33C 84.0 . . ?
K2 C33B H33D 160.6 . . ?
O26B C33B K2 50.7(8) . . ?
O26B C33B H33C 110.1 . . ?
O26B C33B H33D 110.1 . . ?
O26B C33B C34B 108.2(17) . . ?
H33C C33B H33D 108.4 . . ?
C34B C33B K2 78.0(9) . . ?
C34B C33B H33C 110.1 . . ?
C34B C33B H33D 110.1 . . ?
K2 C34B H34C 95.2 . . ?
K2 C34B H34D 149.5 . . ?
O21B C34B K2 41.1(9) . . ?
O21B C34B C33B 106.4(11) . . ?
O21B C34B H34C 110.5 . . ?
O21B C34B H34D 110.5 . . ?
C33B C34B K2 77.0(9) . . ?
C33B C34B H34C 110.5 . . ?
C33B C34B H34D 110.5 . . ?
H34C C34B H34D 108.6 . . ?
C2 C1 K1 131.78(11) . . ?
C2 C1 B1 59.33(11) . . ?
C2 C1 B2 106.12(14) . . ?
C2 C1 B3 106.01(14) . . ?
C2 C1 B4 59.26(10) . . ?
B1 C1 K1 110.19(11) . . ?
B1 C1 B2 60.64(13) . . ?
B1 C1 B3 109.47(15) . . ?
B1 C1 B4 109.65(14) . . ?
B2 C1 K1 106.32(11) . . ?
B3 C1 K1 120.79(11) . . ?
B3 C1 B2 60.63(13) . . ?
B3 C1 B4 60.76(12) . . ?
B4 C1 K1 135.59(12) . . ?
B4 C1 B2 109.76(15) . . ?
C1 C2 B5 113.25(14) . . ?
C1 C2 B9 113.22(14) . . ?
C3 C2 C1 116.12(14) . . ?
C3 C2 B1 117.51(15) . . ?
C3 C2 B4 116.87(14) . . ?
C3 C2 B5 120.63(14) . . ?
C3 C2 B9 120.51(14) . . ?
B1 C2 C1 61.00(12) . . ?
B1 C2 B5 63.49(13) . . ?
B1 C2 B9 114.28(15) . . ?
B4 C2 C1 61.07(11) . . ?
B4 C2 B1 112.55(14) . . ?
B4 C2 B5 114.69(14) . . ?
B4 C2 B9 63.68(12) . . ?
B9 C2 B5 62.21(12) . . ?
C2 C3 C4 116.23(14) . . ?
C2 C3 B11 116.97(15) . . ?
C2 C3 B14 117.48(14) . . ?
C2 C3 B15 120.86(14) . . ?
C2 C3 B19 120.99(14) . . ?
C4 C3 B11 61.05(11) . . ?
C4 C3 B14 60.75(11) . . ?
C4 C3 B15 112.83(14) . . ?
C4 C3 B19 112.66(14) . . ?
B11 C3 B14 112.39(14) . . ?
B11 C3 B15 63.45(12) . . ?
B11 C3 B19 114.46(14) . . ?
B14 C3 B15 114.15(14) . . ?
B14 C3 B19 63.27(12) . . ?
B15 C3 B19 62.33(12) . . ?
C3 C4 K2 146.55(12) . . ?
C3 C4 B11 59.74(11) . . ?
C3 C4 B12 106.98(14) . . ?
C3 C4 B13 107.23(14) . . ?
C3 C4 B14 59.96(11) . . ?
B11 C4 K2 116.87(11) . . ?
B11 C4 B12 60.92(12) . . ?
B11 C4 B13 110.18(15) . . ?
B12 C4 K2 96.94(10) . . ?
B13 C4 K2 104.77(11) . . ?
B13 C4 B12 60.64(13) . . ?
B14 C4 K2 132.24(12) . . ?
B14 C4 B11 110.63(14) . . ?
B14 C4 B12 110.27(15) . . ?
B14 C4 B13 61.12(12) . . ?
C1 B1 H1 119.9(12) . . ?
C1 B1 B2 59.97(13) . . ?
C1 B1 B5 108.57(14) . . ?
C1 B1 B6 108.25(15) . . ?
C2 B1 C1 59.67(11) . . ?
C2 B1 H1 120.7(12) . . ?
C2 B1 B2 105.87(15) . . ?
C2 B1 B5 59.06(11) . . ?
C2 B1 B6 104.98(15) . . ?
B2 B1 H1 124.5(12) . . ?
B2 B1 B5 107.86(16) . . ?
B2 B1 B6 60.41(14) . . ?
B5 B1 H1 120.8(12) . . ?
B6 B1 H1 125.2(12) . . ?
B6 B1 B5 59.09(13) . . ?
C1 B2 B1 59.39(12) . . ?
C1 B2 H2 117.4(12) . . ?
C1 B2 B3 59.42(12) . . ?
C1 B2 B6 108.18(15) . . ?
C1 B2 B7 108.21(15) . . ?
B1 B2 H2 118.1(13) . . ?
B1 B2 B3 107.50(15) . . ?
B1 B2 B6 60.91(14) . . ?
B1 B2 B7 108.81(16) . . ?
B3 B2 H2 122.1(12) . . ?
B3 B2 B6 108.48(16) . . ?
B3 B2 B7 60.69(13) . . ?
B6 B2 H2 123.7(12) . . ?
B6 B2 B7 60.09(14) . . ?
B7 B2 H2 126.1(13) . . ?
C1 B3 B2 59.95(12) . . ?
C1 B3 H3 117.9(12) . . ?
C1 B3 B4 59.62(11) . . ?
C1 B3 B7 108.63(16) . . ?
C1 B3 B8 108.49(15) . . ?
B2 B3 H3 121.2(12) . . ?
B2 B3 B7 60.70(14) . . ?
B2 B3 B8 108.78(16) . . ?
B4 B3 B2 108.31(15) . . ?
B4 B3 H3 118.8(12) . . ?
B4 B3 B7 109.18(16) . . ?
B4 B3 B8 61.01(12) . . ?
B7 B3 H3 124.9(12) . . ?
B8 B3 H3 123.6(12) . . ?
B8 B3 B7 60.14(13) . . ?
C1 B4 B3 59.62(12) . . ?
C1 B4 H4 120.5(11) . . ?
C1 B4 B8 107.92(15) . . ?
C1 B4 B9 108.10(14) . . ?
C2 B4 C1 59.67(11) . . ?
C2 B4 B3 105.44(15) . . ?
C2 B4 H4 120.0(11) . . ?
C2 B4 B8 104.76(14) . . ?
C2 B4 B9 58.75(11) . . ?
B3 B4 H4 126.0(11) . . ?
B3 B4 B8 60.30(13) . . ?
B3 B4 B9 107.36(15) . . ?
B8 B4 H4 125.5(11) . . ?
B8 B4 B9 59.02(12) . . ?
B9 B4 H4 120.1(11) . . ?
C2 B5 B1 57.46(11) . . ?
C2 B5 H5 119.0(12) . . ?
C2 B5 B6 104.50(15) . . ?
C2 B5 B9 58.65(11) . . ?
C2 B5 B10 104.53(15) . . ?
B1 B5 H5 119.4(12) . . ?
B6 B5 B1 60.06(13) . . ?
B6 B5 H5 126.2(12) . . ?
B6 B5 B9 107.94(16) . . ?
B6 B5 B10 60.33(13) . . ?
B9 B5 B1 106.46(14) . . ?
B9 B5 H5 120.8(12) . . ?
B10 B5 B1 107.39(16) . . ?
B10 B5 H5 127.9(12) . . ?
B10 B5 B9 59.75(12) . . ?
B1 B6 H6 120.1(14) . . ?
B2 B6 B1 58.68(13) . . ?
B2 B6 H6 120.8(14) . . ?
B2 B6 B7 60.13(13) . . ?
B2 B6 B10 107.36(16) . . ?
B5 B6 B1 60.85(13) . . ?
B5 B6 B2 107.89(16) . . ?
B5 B6 H6 121.4(14) . . ?
B5 B6 B7 108.03(16) . . ?
B5 B6 B10 60.06(13) . . ?
B7 B6 B1 107.08(16) . . ?
B7 B6 H6 123.1(14) . . ?
B10 B6 B1 107.80(15) . . ?
B10 B6 H6 124.2(14) . . ?
B10 B6 B7 59.52(13) . . ?
B2 B7 H7 121.8(13) . . ?
B3 B7 B2 58.61(13) . . ?
B3 B7 H7 121.5(13) . . ?
B6 B7 B2 59.78(14) . . ?
B6 B7 B3 106.58(16) . . ?
B6 B7 H7 122.8(13) . . ?
B8 B7 B2 106.75(16) . . ?
B8 B7 B3 59.67(13) . . ?
B8 B7 B6 107.79(16) . . ?
B8 B7 H7 121.9(13) . . ?
B10 B7 B2 107.61(16) . . ?
B10 B7 B3 107.37(16) . . ?
B10 B7 B6 60.19(13) . . ?
B10 B7 H7 122.8(13) . . ?
B10 B7 B8 60.12(13) . . ?
B3 B8 B4 58.68(12) . . ?
B3 B8 B7 60.19(13) . . ?
B3 B8 H8 120.7(12) . . ?
B3 B8 B10 107.35(16) . . ?
B4 B8 H8 121.5(11) . . ?
B7 B8 B4 107.37(15) . . ?
B7 B8 H8 121.2(12) . . ?
B9 B8 B3 107.52(15) . . ?
B9 B8 B4 60.85(12) . . ?
B9 B8 B7 107.81(16) . . ?
B9 B8 H8 123.0(12) . . ?
B9 B8 B10 59.91(12) . . ?
B10 B8 B4 108.03(15) . . ?
B10 B8 B7 59.57(13) . . ?
B10 B8 H8 123.3(12) . . ?
C2 B9 B4 57.57(11) . . ?
C2 B9 B5 59.14(11) . . ?
C2 B9 B8 104.70(14) . . ?
C2 B9 H9 118.4(12) . . ?
C2 B9 B10 105.17(15) . . ?
B4 B9 H9 119.7(12) . . ?
B5 B9 B4 107.19(14) . . ?
B5 B9 H9 119.4(12) . . ?
B8 B9 B4 60.13(12) . . ?
B8 B9 B5 108.42(15) . . ?
B8 B9 H9 126.9(12) . . ?
B8 B9 B10 60.39(13) . . ?
B10 B9 B4 107.84(15) . . ?
B10 B9 B5 60.08(13) . . ?
B10 B9 H9 127.3(12) . . ?
B5 B10 B6 59.61(13) . . ?
B5 B10 B8 107.93(15) . . ?
B5 B10 H10 121.5(13) . . ?
B6 B10 H10 123.4(13) . . ?
B7 B10 B5 108.29(16) . . ?
B7 B10 B6 60.29(14) . . ?
B7 B10 B8 60.32(13) . . ?
B7 B10 B9 108.25(15) . . ?
B7 B10 H10 122.4(13) . . ?
B8 B10 B6 108.03(16) . . ?
B8 B10 H10 120.9(13) . . ?
B9 B10 B5 60.17(12) . . ?
B9 B10 B6 107.71(16) . . ?
B9 B10 B8 59.70(12) . . ?
B9 B10 H10 120.2(13) . . ?
C3 B11 C4 59.21(11) . . ?
C3 B11 H11 120.5(12) . . ?
C3 B11 B12 105.60(15) . . ?
C3 B11 B15 58.89(11) . . ?
C3 B11 B16 105.14(15) . . ?
C4 B11 H11 120.7(12) . . ?
C4 B11 B12 59.67(12) . . ?
C4 B11 B15 107.65(14) . . ?
C4 B11 B16 107.80(15) . . ?
B12 B11 H11 125.0(12) . . ?
B12 B11 B15 107.65(16) . . ?
B12 B11 B16 60.45(13) . . ?
B15 B11 H11 120.7(12) . . ?
B16 B11 H11 125.1(12) . . ?
B16 B11 B15 59.25(12) . . ?
K2 B12 H12 63.2(12) . . ?
C4 B12 K2 53.90(9) . . ?
C4 B12 B11 59.41(12) . . ?
C4 B12 H12 116.6(12) . . ?
C4 B12 B13 59.61(12) . . ?
C4 B12 B16 107.75(15) . . ?
C4 B12 B17 108.01(15) . . ?
B11 B12 K2 90.88(11) . . ?
B11 B12 H12 117.7(12) . . ?
B11 B12 B16 60.64(13) . . ?
B11 B12 B17 108.96(16) . . ?
B13 B12 K2 81.92(11) . . ?
B13 B12 B11 108.13(15) . . ?
B13 B12 H12 121.1(12) . . ?
B13 B12 B16 108.89(16) . . ?
B13 B12 B17 60.75(13) . . ?
B16 B12 K2 151.31(13) . . ?
B16 B12 H12 124.8(12) . . ?
B16 B12 B17 60.33(13) . . ?
B17 B12 K2 141.37(14) . . ?
B17 B12 H12 126.9(12) . . ?
C4 B13 B12 59.75(12) . . ?
C4 B13 H13 117.5(12) . . ?
C4 B13 B14 59.20(11) . . ?
C4 B13 B17 108.07(16) . . ?
C4 B13 B18 107.69(15) . . ?
B12 B13 H13 120.3(12) . . ?
B12 B13 B14 108.01(15) . . ?
B12 B13 B17 60.68(13) . . ?
B12 B13 B18 108.85(16) . . ?
B14 B13 H13 119.3(13) . . ?
B14 B13 B17 108.92(15) . . ?
B14 B13 B18 60.66(12) . . ?
B17 B13 H13 125.4(13) . . ?
B18 B13 H13 124.8(12) . . ?
B18 B13 B17 60.37(13) . . ?
C3 B14 C4 59.28(11) . . ?
C3 B14 B13 105.59(15) . . ?
C3 B14 H14 120.4(12) . . ?
C3 B14 B18 105.16(15) . . ?
C3 B14 B19 59.02(11) . . ?
C4 B14 B13 59.68(12) . . ?
C4 B14 H14 120.4(12) . . ?
C4 B14 B18 107.87(15) . . ?
C4 B14 B19 108.02(14) . . ?
B13 B14 H14 125.0(12) . . ?
B13 B14 B18 60.41(13) . . ?
B13 B14 B19 107.88(15) . . ?
B18 B14 H14 125.2(12) . . ?
B18 B14 B19 59.37(12) . . ?
B19 B14 H14 120.5(12) . . ?
C3 B15 B11 57.66(11) . . ?
C3 B15 H15 118.4(11) . . ?
C3 B15 B16 104.62(14) . . ?
C3 B15 B19 58.95(11) . . ?
C3 B15 B20 104.72(15) . . ?
B11 B15 H15 118.2(11) . . ?
B16 B15 B11 59.80(12) . . ?
B16 B15 H15 125.7(11) . . ?
B16 B15 B19 108.44(15) . . ?
B16 B15 B20 60.67(13) . . ?
B19 B15 B11 106.98(14) . . ?
B19 B15 H15 121.2(11) . . ?
B20 B15 B11 107.51(15) . . ?
B20 B15 H15 128.7(11) . . ?
B20 B15 B19 59.78(12) . . ?
B11 B16 H16 119.7(13) . . ?
B11 B16 B17 107.28(16) . . ?
B11 B16 B20 107.67(15) . . ?
B12 B16 B11 58.91(12) . . ?
B12 B16 H16 122.5(13) . . ?
B12 B16 B17 59.95(13) . . ?
B12 B16 B20 106.90(16) . . ?
B15 B16 B11 60.95(12) . . ?
B15 B16 B12 107.79(15) . . ?
B15 B16 H16 119.8(13) . . ?
B15 B16 B17 107.76(16) . . ?
B15 B16 B20 59.73(12) . . ?
B17 B16 H16 124.4(13) . . ?
B17 B16 B20 59.38(13) . . ?
B20 B16 H16 123.6(13) . . ?
B12 B17 B13 58.57(13) . . ?
B12 B17 B16 59.71(13) . . ?
B12 B17 H17 124.3(12) . . ?
B12 B17 B18 106.61(16) . . ?
B13 B17 B16 106.66(16) . . ?
B13 B17 H17 123.3(12) . . ?
B13 B17 B18 59.66(13) . . ?
B16 B17 H17 122.3(12) . . ?
B16 B17 B18 107.90(15) . . ?
B18 B17 H17 120.7(12) . . ?
B20 B17 B12 107.47(16) . . ?
B20 B17 B13 107.27(15) . . ?
B20 B17 B16 60.34(13) . . ?
B20 B17 H17 120.4(12) . . ?
B20 B17 B18 60.00(13) . . ?
B13 B18 B14 58.93(12) . . ?
B13 B18 B17 59.97(13) . . ?
B13 B18 H18 121.5(12) . . ?
B13 B18 B20 107.12(16) . . ?
B14 B18 B17 107.23(15) . . ?
B14 B18 H18 119.0(13) . . ?
B17 B18 H18 124.6(13) . . ?
B19 B18 B13 107.87(15) . . ?
B19 B18 B14 60.83(12) . . ?
B19 B18 B17 107.92(16) . . ?
B19 B18 H18 120.1(12) . . ?
B19 B18 B20 59.86(12) . . ?
B20 B18 B14 107.70(15) . . ?
B20 B18 B17 59.51(13) . . ?
B20 B18 H18 124.6(12) . . ?
C3 B19 B14 57.71(11) . . ?
C3 B19 B15 58.73(11) . . ?
C3 B19 B18 104.48(14) . . ?
C3 B19 H19 118.1(10) . . ?
C3 B19 B20 104.51(14) . . ?
B14 B19 H19 119.5(11) . . ?
B15 B19 B14 106.69(14) . . ?
B15 B19 H19 119.9(10) . . ?
B18 B19 B14 59.80(12) . . ?
B18 B19 B15 107.95(15) . . ?
B18 B19 H19 127.3(10) . . ?
B18 B19 B20 60.28(13) . . ?
B20 B19 B14 107.21(15) . . ?
B20 B19 B15 59.73(12) . . ?
B20 B19 H19 128.3(11) . . ?
B15 B20 B16 59.60(12) . . ?
B15 B20 B18 108.21(15) . . ?
B15 B20 B19 60.48(12) . . ?
B15 B20 H20 122.8(12) . . ?
B16 B20 H20 121.4(12) . . ?
B17 B20 B15 108.38(16) . . ?
B17 B20 B16 60.28(13) . . ?
B17 B20 B18 60.49(13) . . ?
B17 B20 B19 108.70(16) . . ?
B17 B20 H20 119.8(12) . . ?
B18 B20 B16 108.23(15) . . ?
B18 B20 H20 121.1(12) . . ?
B19 B20 B16 108.16(15) . . ?
B19 B20 B18 59.86(12) . . ?
B19 B20 H20 122.5(12) . . ?
C42A C41A C47A 121.2(3) . . ?
C46A C41A C42A 117.4(3) . . ?
C46A C41A C47A 121.3(3) . . ?
C41A C42A H42A 119.2 . . ?
C43A C42A C41A 121.6(3) . . ?
C43A C42A H42A 119.2 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 120.1(3) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.4 . . ?
C45A C44A C43A 119.2(3) . . ?
C45A C44A H44A 120.4 . . ?
C44A C45A H45A 119.8 . . ?
C44A C45A C46A 120.3(3) . . ?
C46A C45A H45A 119.8 . . ?
C41A C46A C45A 121.4(3) . . ?
C41A C46A H46A 119.3 . . ?
C45A C46A H46A 119.3 . . ?
C41A C47A H47A 109.5 . . ?
C41A C47A H47B 109.5 . . ?
C41A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C42B C41B C47B 115.6(12) . . ?
C46B C41B C42B 118.6(12) . . ?
C46B C41B C47B 125.7(13) . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B C41B 120.1(14) . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C42B C43B C44B 119.9(15) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 119.5 . . ?
C45B C44B C43B 120.9(14) . . ?
C45B C44B H44B 119.5 . . ?
C44B C45B H45B 120.8 . . ?
C44B C45B C46B 118.3(14) . . ?
C46B C45B H45B 120.8 . . ?
C41B C46B C45B 121.7(15) . . ?
C41B C46B H46B 119.1 . . ?
C45B C46B H46B 119.1 . . ?
C41B C47B H47D 109.5 . . ?
C41B C47B H47E 109.5 . . ?
C41B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C52A C51A C56A 118.6(3) . . ?
C52A C51A C57A 121.7(3) . . ?
C56A C51A C57A 119.7(3) . . ?
C51A C52A H52A 119.0 . . ?
C53A C52A C51A 122.0(3) . . ?
C53A C52A H52A 119.0 . . ?
C52A C53A H53A 119.7 . . ?
C52A C53A C54A 120.7(3) . . ?
C54A C53A H53A 119.7 . . ?
C53A C54A H54A 120.1 . . ?
C53A C54A C55A 119.7(3) . . ?
C55A C54A H54A 120.1 . . ?
C54A C55A H55A 120.3 . . ?
C54A C55A C56A 119.4(3) . . ?
C56A C55A H55A 120.3 . . ?
C51A C56A C55A 119.6(3) . . ?
C51A C56A H56A 120.2 . . ?
C55A C56A H56A 120.2 . . ?
C51A C57A H57A 109.5 . . ?
C51A C57A H57B 109.5 . . ?
C51A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C52B C51B C56B 120.4(17) . . ?
C52B C51B C57B 118.5(17) . . ?
C56B C51B C57B 121.1(17) . . ?
C51B C52B H52B 120.8 . . ?
C53B C52B C51B 118.4(18) . . ?
C53B C52B H52B 120.8 . . ?
C52B C53B H53B 118.6 . . ?
C52B C53B C54B 122.9(19) . . ?
C54B C53B H53B 118.6 . . ?
C53B C54B H54B 119.6 . . ?
C53B C54B C55B 120.8(19) . . ?
C55B C54B H54B 119.6 . . ?
C54B C55B H55B 121.7 . . ?
C54B C55B C56B 116.6(19) . . ?
C56B C55B H55B 121.7 . . ?
C51B C56B C55B 121.0(18) . . ?
C51B C56B H56B 119.5 . . ?
C55B C56B H56B 119.5 . . ?
C51B C57B H57D 109.5 . . ?
C51B C57B H57E 109.5 . . ?
C51B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C62 C61 C67 120.9(2) . . ?
C66 C61 C62 118.0(2) . . ?
C66 C61 C67 121.1(2) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(2) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(2) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.1(2) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.3(2) . . ?
C65 C66 H66 119.4 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
K1 O11 C11 C12 -33.8(2) . . . . ?
K1 O11 C22 C21 20.6(2) . . . . ?
K1 O12 C12 C11 -60.7(2) . . . . ?
K1 O12 C13 C14 55.6(2) . . . . ?
K1 O13 C14 C13 41.9(3) . . . . ?
K1 O13 C15 C16 -20.1(2) . . . . ?
K1 O14 C16 C15 -71.65(17) . . . . ?
K1 O14 C17 C18 64.05(17) . . . . ?
K1 O15 C18 C17 32.2(2) . . . . ?
K1 O15 C19 C20 -37.7(2) . . . . ?
K1 O16 C20 C19 -58.38(19) . . . . ?
K1 O16 C21 C22 69.71(19) . . . . ?
K1 C1 C2 C3 -18.0(2) . . . . ?
K1 C1 C2 B1 90.48(16) . . . . ?
K1 C1 C2 B4 -125.67(16) . . . . ?
K1 C1 C2 B5 127.95(14) . . . . ?
K1 C1 C2 B9 -163.64(12) . . . . ?
K1 C1 B1 C2 -127.39(12) . . . . ?
K1 C1 B1 B2 97.86(12) . . . . ?
K1 C1 B1 B5 -161.80(12) . . . . ?
K1 C1 B1 B6 135.57(12) . . . . ?
K1 C1 B2 B1 -104.36(12) . . . . ?
K1 C1 B2 B3 116.57(12) . . . . ?
K1 C1 B2 B6 -142.27(13) . . . . ?
K1 C1 B2 B7 154.12(13) . . . . ?
K1 C1 B3 B2 -92.29(14) . . . . ?
K1 C1 B3 B4 128.27(14) . . . . ?
K1 C1 B3 B7 -129.94(13) . . . . ?
K1 C1 B3 B8 166.24(12) . . . . ?
K1 C1 B4 C2 120.04(16) . . . . ?
K1 C1 B4 B3 -105.49(17) . . . . ?
K1 C1 B4 B8 -143.01(13) . . . . ?
K1 C1 B4 B9 154.60(12) . . . . ?
K2 O21A C23A C24A -62.8(3) . . . . ?
K2 O21A C34A C33A 43.4(6) . . . . ?
K2 O22A C24A C23A -31.2(3) . . . . ?
K2 O22A C25A C26A 27.8(3) . . . . ?
K2 O23A C26A C25A 68.7(2) . . . . ?
K2 O23A C27A C28A -74.4(3) . . . . ?
K2 O24A C28A C27A 7.9(5) . . . . ?
K2 O24A C29A C30A -37.1(6) . . . . ?
K2 O25A C30A C29A -50.3(5) . . . . ?
K2 O25A C31A C32A 36.7(8) . . . . ?
K2 O26A C32A C31A 52.3(6) . . . . ?
K2 O26A C33A C34A 61.2(4) . . . . ?
K2 C27A C28A O24A -5.4(4) . . . . ?
K2 O21B C23B C24B -57.6(15) . . . . ?
K2 O21B C34B C33B 46(3) . . . . ?
K2 O22B C24B C23B -33.0(13) . . . . ?
K2 O22B C25B C26B 43.3(12) . . . . ?
K2 O23B C26B C25B 48.4(10) . . . . ?
K2 O23B C27B C28B 58.5(11) . . . . ?
K2 O24B C28B C27B 45(2) . . . . ?
K2 O24B C29B C30B -54(3) . . . . ?
K2 O25B C30B C29B -50(2) . . . . ?
K2 O25B C31B C32B 49(3) . . . . ?
K2 O26B C32B C31B 52(3) . . . . ?
K2 O26B C33B C34B 56.6(18) . . . . ?
K2 C23B C24B O22B 22.8(9) . . . . ?
K2 C33B C34B O21B -29.1(18) . . . . ?
K2 C4 B11 C3 -141.93(13) . . . . ?
K2 C4 B11 B12 82.72(13) . . . . ?
K2 C4 B11 B15 -176.77(11) . . . . ?
K2 C4 B11 B16 120.71(13) . . . . ?
K2 C4 B12 B11 -116.96(11) . . . . ?
K2 C4 B12 B13 103.07(11) . . . . ?
K2 C4 B12 B16 -155.03(13) . . . . ?
K2 C4 B12 B17 141.23(13) . . . . ?
K2 C4 B13 B12 -89.72(12) . . . . ?
K2 C4 B13 B14 130.44(12) . . . . ?
K2 C4 B13 B17 -127.87(13) . . . . ?
K2 C4 B13 B18 168.35(12) . . . . ?
K2 C4 B14 C3 140.97(16) . . . . ?
K2 C4 B14 B13 -83.82(16) . . . . ?
K2 C4 B14 B18 -121.67(15) . . . . ?
K2 C4 B14 B19 175.60(12) . . . . ?
K2 B12 B13 C4 52.65(9) . . . . ?
K2 B12 B13 B14 88.27(13) . . . . ?
K2 B12 B13 B17 -169.69(12) . . . . ?
K2 B12 B13 B18 152.59(13) . . . . ?
K2 B12 B16 B11 -7.8(3) . . . . ?
K2 B12 B16 B15 -45.7(3) . . . . ?
K2 B12 B16 B17 -146.3(3) . . . . ?
K2 B12 B16 B20 -108.5(3) . . . . ?
K2 B12 B17 B13 16.49(18) . . . . ?
K2 B12 B17 B16 154.7(2) . . . . ?
K2 B12 B17 B18 53.4(2) . . . . ?
K2 B12 B17 B20 116.42(19) . . . . ?
O11 C11 C12 O12 63.9(3) . . . . ?
O12 C13 C14 O13 -64.6(3) . . . . ?
O13 C15 C16 O14 64.1(2) . . . . ?
O14 C17 C18 O15 -64.1(2) . . . . ?
O15 C19 C20 O16 63.1(2) . . . . ?
O16 C21 C22 O11 -61.0(2) . . . . ?
C11 O11 C22 C21 168.78(18) . . . . ?
C12 O12 C13 C14 178.2(2) . . . . ?
C13 O12 C12 C11 175.8(2) . . . . ?
C14 O13 C15 C16 -164.82(19) . . . . ?
C15 O13 C14 C13 -174.5(2) . . . . ?
C16 O14 C17 C18 178.48(17) . . . . ?
C17 O14 C16 C15 169.78(17) . . . . ?
C18 O15 C19 C20 174.01(17) . . . . ?
C19 O15 C18 C17 -179.09(17) . . . . ?
C20 O16 C21 C22 -166.46(18) . . . . ?
C21 O16 C20 C19 -179.02(18) . . . . ?
C22 O11 C11 C12 178.0(2) . . . . ?
O21A C23A C24A O22A 62.7(3) . . . . ?
O22A C25A C26A O23A -66.8(3) . . . . ?
O23A C27A C28A O24A 51.9(5) . . . . ?
O24A C29A C30A O25A 56.4(5) . . . . ?
O25A C31A C32A O26A -59.6(7) . . . . ?
O26A C33A C34A O21A -70.9(6) . . . . ?
C23A O21A C34A C33A 169.1(4) . . . . ?
C24A O22A C25A C26A 178.8(2) . . . . ?
C25A O22A C24A C23A 177.7(2) . . . . ?
C26A O23A C27A K2 -108.15(18) . . . . ?
C26A O23A C27A C28A 177.4(3) . . . . ?
C27A O23A C26A C25A 170.1(2) . . . . ?
C28A O24A C29A C30A 168.0(5) . . . . ?
C29A O24A C28A C27A 163.2(4) . . . . ?
C30A O25A C31A C32A 175.7(5) . . . . ?
C31A O25A C30A C29A 168.5(6) . . . . ?
C32A O26A C33A C34A -170.7(5) . . . . ?
C33A O26A C32A C31A -75.6(7) . . . . ?
C34A O21A C23A C24A 169.8(4) . . . . ?
O21B C23B C24B K2 38.7(11) . . . . ?
O21B C23B C24B O22B 61.5(17) . . . . ?
O22B C25B C26B O23B -61.0(12) . . . . ?
O23B C27B C28B O24B -68(2) . . . . ?
O24B C29B C30B O25B 70(3) . . . . ?
O25B C31B C32B O26B -68(4) . . . . ?
O26B C33B C34B K2 -41.3(14) . . . . ?
O26B C33B C34B O21B -70(3) . . . . ?
C23B O21B C34B K2 128(2) . . . . ?
C23B O21B C34B C33B 174(2) . . . . ?
C24B O22B C25B C26B -171.7(10) . . . . ?
C25B O22B C24B K2 -147.0(13) . . . . ?
C25B O22B C24B C23B -180.0(10) . . . . ?
C26B O23B C27B C28B -171.8(11) . . . . ?
C27B O23B C26B C25B -84.5(11) . . . . ?
C28B O24B C29B C30B 173(2) . . . . ?
C29B O24B C28B C27B 178(2) . . . . ?
C30B O25B C31B C32B -179(2) . . . . ?
C31B O25B C30B C29B 179(3) . . . . ?
C32B O26B C33B K2 131(2) . . . . ?
C32B O26B C33B C34B -173(2) . . . . ?
C33B O26B C32B C31B -73(3) . . . . ?
C34B O21B C23B K2 -133(2) . . . . ?
C34B O21B C23B C24B 170(2) . . . . ?
C1 C2 C3 C4 -179.47(13) . . . . ?
C1 C2 C3 B11 111.30(17) . . . . ?
C1 C2 C3 B14 -110.43(17) . . . . ?
C1 C2 C3 B15 37.6(2) . . . . ?
C1 C2 C3 B19 -36.6(2) . . . . ?
C1 C2 B1 B2 39.73(14) . . . . ?
C1 C2 B1 B5 141.35(15) . . . . ?
C1 C2 B1 B6 102.64(16) . . . . ?
C1 C2 B4 B3 -39.69(13) . . . . ?
C1 C2 B4 B8 -102.38(15) . . . . ?
C1 C2 B4 B9 -140.90(15) . . . . ?
C1 C2 B5 B1 -36.48(14) . . . . ?
C1 C2 B5 B6 2.6(2) . . . . ?
C1 C2 B5 B9 104.99(15) . . . . ?
C1 C2 B5 B10 65.11(18) . . . . ?
C1 C2 B9 B4 36.91(14) . . . . ?
C1 C2 B9 B5 -105.04(16) . . . . ?
C1 C2 B9 B8 -2.11(19) . . . . ?
C1 C2 B9 B10 -64.85(18) . . . . ?
C1 B1 B2 B3 36.26(15) . . . . ?
C1 B1 B2 B6 138.08(16) . . . . ?
C1 B1 B2 B7 100.48(17) . . . . ?
C1 B1 B5 C2 34.66(14) . . . . ?
C1 B1 B5 B6 -100.59(17) . . . . ?
C1 B1 B5 B9 1.0(2) . . . . ?
C1 B1 B5 B10 -61.77(19) . . . . ?
C1 B1 B6 B2 -37.52(14) . . . . ?
C1 B1 B6 B5 101.16(16) . . . . ?
C1 B1 B6 B7 -0.3(2) . . . . ?
C1 B1 B6 B10 62.35(19) . . . . ?
C1 B2 B3 B4 36.22(14) . . . . ?
C1 B2 B3 B7 138.41(16) . . . . ?
C1 B2 B3 B8 100.97(16) . . . . ?
C1 B2 B6 B1 37.25(14) . . . . ?
C1 B2 B6 B5 0.0(2) . . . . ?
C1 B2 B6 B7 -100.98(17) . . . . ?
C1 B2 B6 B10 -63.4(2) . . . . ?
C1 B2 B7 B3 -36.99(15) . . . . ?
C1 B2 B7 B6 100.93(17) . . . . ?
C1 B2 B7 B8 -0.2(2) . . . . ?
C1 B2 B7 B10 63.0(2) . . . . ?
C1 B3 B4 C2 39.72(13) . . . . ?
C1 B3 B4 B8 138.15(15) . . . . ?
C1 B3 B4 B9 101.19(15) . . . . ?
C1 B3 B7 B2 37.33(14) . . . . ?
C1 B3 B7 B6 0.2(2) . . . . ?
C1 B3 B7 B8 -101.09(16) . . . . ?
C1 B3 B7 B10 -63.1(2) . . . . ?
C1 B3 B8 B4 -37.36(14) . . . . ?
C1 B3 B8 B7 101.33(17) . . . . ?
C1 B3 B8 B9 0.4(2) . . . . ?
C1 B3 B8 B10 63.56(19) . . . . ?
C1 B4 B8 B3 37.22(14) . . . . ?
C1 B4 B8 B7 0.34(19) . . . . ?
C1 B4 B8 B9 -100.76(15) . . . . ?
C1 B4 B8 B10 -62.51(18) . . . . ?
C1 B4 B9 C2 -34.94(13) . . . . ?
C1 B4 B9 B5 -1.31(19) . . . . ?
C1 B4 B9 B8 100.44(16) . . . . ?
C1 B4 B9 B10 62.02(18) . . . . ?
C2 C1 B1 B2 -134.76(15) . . . . ?
C2 C1 B1 B5 -34.41(13) . . . . ?
C2 C1 B1 B6 -97.04(16) . . . . ?
C2 C1 B2 B1 39.48(14) . . . . ?
C2 C1 B2 B3 -99.59(15) . . . . ?
C2 C1 B2 B6 1.56(19) . . . . ?
C2 C1 B2 B7 -62.05(18) . . . . ?
C2 C1 B3 B2 99.79(15) . . . . ?
C2 C1 B3 B4 -39.65(13) . . . . ?
C2 C1 B3 B7 62.14(18) . . . . ?
C2 C1 B3 B8 -1.7(2) . . . . ?
C2 C1 B4 B3 134.47(15) . . . . ?
C2 C1 B4 B8 96.95(15) . . . . ?
C2 C1 B4 B9 34.56(13) . . . . ?
C2 C3 C4 K2 -14.0(3) . . . . ?
C2 C3 C4 B11 -107.77(17) . . . . ?
C2 C3 C4 B12 -147.72(15) . . . . ?
C2 C3 C4 B13 148.51(15) . . . . ?
C2 C3 C4 B14 108.28(16) . . . . ?
C2 C3 B11 C4 106.57(16) . . . . ?
C2 C3 B11 B12 145.61(16) . . . . ?
C2 C3 B11 B15 -112.90(17) . . . . ?
C2 C3 B11 B16 -151.46(15) . . . . ?
C2 C3 B14 C4 -106.24(16) . . . . ?
C2 C3 B14 B13 -145.39(15) . . . . ?
C2 C3 B14 B18 151.71(15) . . . . ?
C2 C3 B14 B19 112.83(16) . . . . ?
C2 C3 B15 B11 106.97(17) . . . . ?
C2 C3 B15 B16 145.67(16) . . . . ?
C2 C3 B15 B19 -111.34(17) . . . . ?
C2 C3 B15 B20 -151.39(15) . . . . ?
C2 C3 B19 B14 -107.47(17) . . . . ?
C2 C3 B19 B15 111.14(17) . . . . ?
C2 C3 B19 B18 -146.41(16) . . . . ?
C2 C3 B19 B20 151.11(16) . . . . ?
C2 B1 B2 C1 -39.58(14) . . . . ?
C2 B1 B2 B3 -3.3(2) . . . . ?
C2 B1 B2 B6 98.49(17) . . . . ?
C2 B1 B2 B7 60.9(2) . . . . ?
C2 B1 B5 B6 -135.25(16) . . . . ?
C2 B1 B5 B9 -33.68(13) . . . . ?
C2 B1 B5 B10 -96.43(16) . . . . ?
C2 B1 B6 B2 -100.00(16) . . . . ?
C2 B1 B6 B5 38.69(14) . . . . ?
C2 B1 B6 B7 -62.81(19) . . . . ?
C2 B1 B6 B10 -0.1(2) . . . . ?
C2 B4 B8 B3 99.59(16) . . . . ?
C2 B4 B8 B7 62.72(18) . . . . ?
C2 B4 B8 B9 -38.38(13) . . . . ?
C2 B4 B8 B10 -0.13(19) . . . . ?
C2 B4 B9 B5 33.63(14) . . . . ?
C2 B4 B9 B8 135.38(15) . . . . ?
C2 B4 B9 B10 96.96(16) . . . . ?
C2 B5 B6 B1 -37.80(14) . . . . ?
C2 B5 B6 B2 -1.5(2) . . . . ?
C2 B5 B6 B7 62.1(2) . . . . ?
C2 B5 B6 B10 98.68(16) . . . . ?
C2 B5 B9 B4 -32.99(13) . . . . ?
C2 B5 B9 B8 -96.47(15) . . . . ?
C2 B5 B9 B10 -134.06(16) . . . . ?
C2 B5 B10 B6 -98.62(16) . . . . ?
C2 B5 B10 B7 -61.64(19) . . . . ?
C2 B5 B10 B8 2.2(2) . . . . ?
C2 B5 B10 B9 39.34(13) . . . . ?
C2 B9 B10 B5 -39.73(14) . . . . ?
C2 B9 B10 B6 -2.4(2) . . . . ?
C2 B9 B10 B7 61.34(19) . . . . ?
C2 B9 B10 B8 98.54(15) . . . . ?
C3 C2 B1 C1 106.19(16) . . . . ?
C3 C2 B1 B2 145.92(16) . . . . ?
C3 C2 B1 B5 -112.46(17) . . . . ?
C3 C2 B1 B6 -151.16(15) . . . . ?
C3 C2 B4 C1 -106.49(16) . . . . ?
C3 C2 B4 B3 -146.18(15) . . . . ?
C3 C2 B4 B8 151.13(15) . . . . ?
C3 C2 B4 B9 112.61(16) . . . . ?
C3 C2 B5 B1 107.73(17) . . . . ?
C3 C2 B5 B6 146.79(16) . . . . ?
C3 C2 B5 B9 -110.79(17) . . . . ?
C3 C2 B5 B10 -150.68(16) . . . . ?
C3 C2 B9 B4 -107.08(17) . . . . ?
C3 C2 B9 B5 110.97(17) . . . . ?
C3 C2 B9 B8 -146.11(15) . . . . ?
C3 C2 B9 B10 151.15(16) . . . . ?
C3 C4 B11 B12 -135.35(15) . . . . ?
C3 C4 B11 B15 -34.83(13) . . . . ?
C3 C4 B11 B16 -97.35(15) . . . . ?
C3 C4 B12 K2 156.35(15) . . . . ?
C3 C4 B12 B11 39.40(14) . . . . ?
C3 C4 B12 B13 -100.58(15) . . . . ?
C3 C4 B12 B16 1.3(2) . . . . ?
C3 C4 B12 B17 -62.42(18) . . . . ?
C3 C4 B13 B12 100.16(15) . . . . ?
C3 C4 B13 B14 -39.68(13) . . . . ?
C3 C4 B13 B17 62.01(18) . . . . ?
C3 C4 B13 B18 -1.77(19) . . . . ?
C3 C4 B14 B13 135.21(15) . . . . ?
C3 C4 B14 B18 97.36(15) . . . . ?
C3 C4 B14 B19 34.63(13) . . . . ?
C3 B11 B12 K2 -84.89(13) . . . . ?
C3 B11 B12 C4 -38.81(13) . . . . ?
C3 B11 B12 B13 -3.1(2) . . . . ?
C3 B11 B12 B16 98.83(16) . . . . ?
C3 B11 B12 B17 61.36(19) . . . . ?
C3 B11 B15 B16 -135.57(16) . . . . ?
C3 B11 B15 B19 -33.74(13) . . . . ?
C3 B11 B15 B20 -96.64(16) . . . . ?
C3 B11 B16 B12 -99.61(16) . . . . ?
C3 B11 B16 B15 38.38(14) . . . . ?
C3 B11 B16 B17 -62.73(18) . . . . ?
C3 B11 B16 B20 -0.16(19) . . . . ?
C3 B14 B18 B13 99.58(15) . . . . ?
C3 B14 B18 B17 62.57(18) . . . . ?
C3 B14 B18 B19 -38.72(13) . . . . ?
C3 B14 B18 B20 -0.13(19) . . . . ?
C3 B14 B19 B15 33.83(13) . . . . ?
C3 B14 B19 B18 135.24(15) . . . . ?
C3 B14 B19 B20 96.58(16) . . . . ?
C3 B15 B16 B11 -37.68(14) . . . . ?
C3 B15 B16 B12 -0.7(2) . . . . ?
C3 B15 B16 B17 62.63(19) . . . . ?
C3 B15 B16 B20 98.90(16) . . . . ?
C3 B15 B19 B14 -33.41(13) . . . . ?
C3 B15 B19 B18 -96.36(15) . . . . ?
C3 B15 B19 B20 -133.94(15) . . . . ?
C3 B15 B20 B16 -98.72(15) . . . . ?
C3 B15 B20 B17 -61.91(18) . . . . ?
C3 B15 B20 B18 2.17(19) . . . . ?
C3 B15 B20 B19 39.63(13) . . . . ?
C3 B19 B20 B15 -39.47(13) . . . . ?
C3 B19 B20 B16 -2.37(19) . . . . ?
C3 B19 B20 B17 61.54(19) . . . . ?
C3 B19 B20 B18 98.61(15) . . . . ?
C4 C3 B11 B12 39.03(14) . . . . ?
C4 C3 B11 B15 140.52(15) . . . . ?
C4 C3 B11 B16 101.97(16) . . . . ?
C4 C3 B14 B13 -39.15(13) . . . . ?
C4 C3 B14 B18 -102.05(15) . . . . ?
C4 C3 B14 B19 -140.93(15) . . . . ?
C4 C3 B15 B11 -37.13(14) . . . . ?
C4 C3 B15 B16 1.57(19) . . . . ?
C4 C3 B15 B19 104.55(15) . . . . ?
C4 C3 B15 B20 64.51(17) . . . . ?
C4 C3 B19 B14 36.58(14) . . . . ?
C4 C3 B19 B15 -104.82(15) . . . . ?
C4 C3 B19 B18 -2.37(19) . . . . ?
C4 C3 B19 B20 -64.85(18) . . . . ?
C4 B11 B12 K2 -46.08(9) . . . . ?
C4 B11 B12 B13 35.71(14) . . . . ?
C4 B11 B12 B16 137.64(16) . . . . ?
C4 B11 B12 B17 100.17(17) . . . . ?
C4 B11 B15 C3 34.97(13) . . . . ?
C4 B11 B15 B16 -100.61(17) . . . . ?
C4 B11 B15 B19 1.23(19) . . . . ?
C4 B11 B15 B20 -61.68(18) . . . . ?
C4 B11 B16 B12 -37.65(14) . . . . ?
C4 B11 B16 B15 100.34(15) . . . . ?
C4 B11 B16 B17 -0.77(19) . . . . ?
C4 B11 B16 B20 61.80(18) . . . . ?
C4 B12 B13 B14 35.62(14) . . . . ?
C4 B12 B13 B17 137.66(15) . . . . ?
C4 B12 B13 B18 99.94(16) . . . . ?
C4 B12 B16 B11 37.52(14) . . . . ?
C4 B12 B16 B15 -0.4(2) . . . . ?
C4 B12 B16 B17 -101.02(17) . . . . ?
C4 B12 B16 B20 -63.28(19) . . . . ?
C4 B12 B17 B13 -37.65(14) . . . . ?
C4 B12 B17 B16 100.59(16) . . . . ?
C4 B12 B17 B18 -0.8(2) . . . . ?
C4 B12 B17 B20 62.3(2) . . . . ?
C4 B13 B14 C3 38.96(13) . . . . ?
C4 B13 B14 B18 137.81(16) . . . . ?
C4 B13 B14 B19 100.83(15) . . . . ?
C4 B13 B17 B12 37.73(14) . . . . ?
C4 B13 B17 B16 0.8(2) . . . . ?
C4 B13 B17 B18 -100.50(16) . . . . ?
C4 B13 B17 B20 -62.5(2) . . . . ?
C4 B13 B18 B14 -37.27(14) . . . . ?
C4 B13 B18 B17 101.13(17) . . . . ?
C4 B13 B18 B19 0.4(2) . . . . ?
C4 B13 B18 B20 63.44(19) . . . . ?
C4 B14 B18 B13 37.53(14) . . . . ?
C4 B14 B18 B17 0.52(19) . . . . ?
C4 B14 B18 B19 -100.77(15) . . . . ?
C4 B14 B18 B20 -62.18(18) . . . . ?
C4 B14 B19 C3 -34.73(13) . . . . ?
C4 B14 B19 B15 -0.90(19) . . . . ?
C4 B14 B19 B18 100.51(16) . . . . ?
C4 B14 B19 B20 61.85(18) . . . . ?
B1 C1 C2 C3 -108.45(17) . . . . ?
B1 C1 C2 B4 143.85(15) . . . . ?
B1 C1 C2 B5 37.47(15) . . . . ?
B1 C1 C2 B9 105.89(16) . . . . ?
B1 C1 B2 B3 -139.07(16) . . . . ?
B1 C1 B2 B6 -37.92(15) . . . . ?
B1 C1 B2 B7 -101.53(18) . . . . ?
B1 C1 B3 B2 37.27(15) . . . . ?
B1 C1 B3 B4 -102.17(15) . . . . ?
B1 C1 B3 B7 -0.4(2) . . . . ?
B1 C1 B3 B8 -64.19(19) . . . . ?
B1 C1 B4 C2 -32.60(14) . . . . ?
B1 C1 B4 B3 101.87(16) . . . . ?
B1 C1 B4 B8 64.35(18) . . . . ?
B1 C1 B4 B9 1.96(19) . . . . ?
B1 C2 C3 C4 111.22(17) . . . . ?
B1 C2 C3 B11 42.0(2) . . . . ?
B1 C2 C3 B14 -179.73(15) . . . . ?
B1 C2 C3 B15 -31.7(2) . . . . ?
B1 C2 C3 B19 -105.94(18) . . . . ?
B1 C2 B4 C1 33.97(15) . . . . ?
B1 C2 B4 B3 -5.7(2) . . . . ?
B1 C2 B4 B8 -68.42(18) . . . . ?
B1 C2 B4 B9 -106.94(16) . . . . ?
B1 C2 B5 B6 39.06(15) . . . . ?
B1 C2 B5 B9 141.48(15) . . . . ?
B1 C2 B5 B10 101.59(16) . . . . ?
B1 C2 B9 B4 104.26(16) . . . . ?
B1 C2 B9 B5 -37.69(15) . . . . ?
B1 C2 B9 B8 65.23(18) . . . . ?
B1 C2 B9 B10 2.5(2) . . . . ?
B1 B2 B3 C1 -36.24(15) . . . . ?
B1 B2 B3 B4 0.0(2) . . . . ?
B1 B2 B3 B7 102.17(18) . . . . ?
B1 B2 B3 B8 64.7(2) . . . . ?
B1 B2 B6 B5 -37.29(15) . . . . ?
B1 B2 B6 B7 -138.23(16) . . . . ?
B1 B2 B6 B10 -100.64(17) . . . . ?
B1 B2 B7 B3 -99.97(17) . . . . ?
B1 B2 B7 B6 37.95(15) . . . . ?
B1 B2 B7 B8 -63.2(2) . . . . ?
B1 B2 B7 B10 0.0(2) . . . . ?
B1 B5 B6 B2 36.35(15) . . . . ?
B1 B5 B6 B7 99.91(18) . . . . ?
B1 B5 B6 B10 136.49(16) . . . . ?
B1 B5 B9 C2 33.19(13) . . . . ?
B1 B5 B9 B4 0.2(2) . . . . ?
B1 B5 B9 B8 -63.28(18) . . . . ?
B1 B5 B9 B10 -100.87(17) . . . . ?
B1 B5 B10 B6 -38.70(15) . . . . ?
B1 B5 B10 B7 -1.7(2) . . . . ?
B1 B5 B10 B8 62.10(19) . . . . ?
B1 B5 B10 B9 99.26(16) . . . . ?
B1 B6 B7 B2 -36.54(15) . . . . ?
B1 B6 B7 B3 0.1(2) . . . . ?
B1 B6 B7 B8 62.9(2) . . . . ?
B1 B6 B7 B10 100.97(16) . . . . ?
B1 B6 B10 B5 39.16(15) . . . . ?
B1 B6 B10 B7 -99.73(18) . . . . ?
B1 B6 B10 B8 -61.5(2) . . . . ?
B1 B6 B10 B9 1.6(2) . . . . ?
B2 C1 C2 C3 -148.56(15) . . . . ?
B2 C1 C2 B1 -40.11(14) . . . . ?
B2 C1 C2 B4 103.74(15) . . . . ?
B2 C1 C2 B5 -2.64(19) . . . . ?
B2 C1 C2 B9 65.78(17) . . . . ?
B2 C1 B1 C2 134.76(15) . . . . ?
B2 C1 B1 B5 100.34(17) . . . . ?
B2 C1 B1 B6 37.72(15) . . . . ?
B2 C1 B3 B4 -139.44(16) . . . . ?
B2 C1 B3 B7 -37.65(15) . . . . ?
B2 C1 B3 B8 -101.46(17) . . . . ?
B2 C1 B4 C2 -97.45(15) . . . . ?
B2 C1 B4 B3 37.02(15) . . . . ?
B2 C1 B4 B8 -0.50(19) . . . . ?
B2 C1 B4 B9 -62.89(18) . . . . ?
B2 B1 B5 C2 98.15(16) . . . . ?
B2 B1 B5 B6 -37.10(15) . . . . ?
B2 B1 B5 B9 64.47(19) . . . . ?
B2 B1 B5 B10 1.7(2) . . . . ?
B2 B1 B6 B5 138.68(16) . . . . ?
B2 B1 B6 B7 37.18(15) . . . . ?
B2 B1 B6 B10 99.88(18) . . . . ?
B2 B3 B4 C1 -36.36(15) . . . . ?
B2 B3 B4 C2 3.4(2) . . . . ?
B2 B3 B4 B8 101.79(17) . . . . ?
B2 B3 B4 B9 64.83(19) . . . . ?
B2 B3 B7 B6 -37.17(15) . . . . ?
B2 B3 B7 B8 -138.42(16) . . . . ?
B2 B3 B7 B10 -100.40(18) . . . . ?
B2 B3 B8 B4 -101.01(16) . . . . ?
B2 B3 B8 B7 37.68(15) . . . . ?
B2 B3 B8 B9 -63.20(19) . . . . ?
B2 B3 B8 B10 -0.1(2) . . . . ?
B2 B6 B7 B3 36.65(15) . . . . ?
B2 B6 B7 B8 99.40(17) . . . . ?
B2 B6 B7 B10 137.50(16) . . . . ?
B2 B6 B10 B5 101.02(17) . . . . ?
B2 B6 B10 B7 -37.86(15) . . . . ?
B2 B6 B10 B8 0.4(2) . . . . ?
B2 B6 B10 B9 63.5(2) . . . . ?
B2 B7 B8 B3 -36.27(15) . . . . ?
B2 B7 B8 B4 -0.1(2) . . . . ?
B2 B7 B8 B9 64.12(19) . . . . ?
B2 B7 B8 B10 101.04(18) . . . . ?
B2 B7 B10 B5 1.1(2) . . . . ?
B2 B7 B10 B6 37.76(16) . . . . ?
B2 B7 B10 B8 -99.57(17) . . . . ?
B2 B7 B10 B9 -62.6(2) . . . . ?
B3 C1 C2 C3 148.08(15) . . . . ?
B3 C1 C2 B1 -103.47(16) . . . . ?
B3 C1 C2 B4 40.38(14) . . . . ?
B3 C1 C2 B5 -66.00(18) . . . . ?
B3 C1 C2 B9 2.41(19) . . . . ?
B3 C1 B1 C2 97.49(15) . . . . ?
B3 C1 B1 B2 -37.27(15) . . . . ?
B3 C1 B1 B5 63.08(19) . . . . ?
B3 C1 B1 B6 0.45(19) . . . . ?
B3 C1 B2 B1 139.07(16) . . . . ?
B3 C1 B2 B6 101.15(18) . . . . ?
B3 C1 B2 B7 37.54(15) . . . . ?
B3 C1 B4 C2 -134.47(15) . . . . ?
B3 C1 B4 B8 -37.52(14) . . . . ?
B3 C1 B4 B9 -99.91(16) . . . . ?
B3 B2 B6 B1 100.19(17) . . . . ?
B3 B2 B6 B5 62.9(2) . . . . ?
B3 B2 B6 B7 -38.04(15) . . . . ?
B3 B2 B6 B10 -0.4(2) . . . . ?
B3 B2 B7 B6 137.92(16) . . . . ?
B3 B2 B7 B8 36.74(15) . . . . ?
B3 B2 B7 B10 99.97(17) . . . . ?
B3 B4 B8 B7 -36.88(15) . . . . ?
B3 B4 B8 B9 -137.98(16) . . . . ?
B3 B4 B8 B10 -99.73(17) . . . . ?
B3 B4 B9 C2 -97.85(15) . . . . ?
B3 B4 B9 B5 -64.22(18) . . . . ?
B3 B4 B9 B8 37.53(14) . . . . ?
B3 B4 B9 B10 -0.9(2) . . . . ?
B3 B7 B8 B4 36.22(14) . . . . ?
B3 B7 B8 B9 100.39(16) . . . . ?
B3 B7 B8 B10 137.31(16) . . . . ?
B3 B7 B10 B5 62.8(2) . . . . ?
B3 B7 B10 B6 99.52(17) . . . . ?
B3 B7 B10 B8 -37.82(15) . . . . ?
B3 B7 B10 B9 -0.9(2) . . . . ?
B3 B8 B9 C2 0.95(19) . . . . ?
B3 B8 B9 B4 -36.85(14) . . . . ?
B3 B8 B9 B5 62.82(19) . . . . ?
B3 B8 B9 B10 100.27(17) . . . . ?
B3 B8 B10 B5 -63.21(19) . . . . ?
B3 B8 B10 B6 -0.2(2) . . . . ?
B3 B8 B10 B7 38.05(15) . . . . ?
B3 B8 B10 B9 -100.58(16) . . . . ?
B4 C1 C2 C3 107.70(16) . . . . ?
B4 C1 C2 B1 -143.85(16) . . . . ?
B4 C1 C2 B5 -106.38(16) . . . . ?
B4 C1 C2 B9 -37.96(14) . . . . ?
B4 C1 B1 C2 32.57(14) . . . . ?
B4 C1 B1 B2 -102.18(16) . . . . ?
B4 C1 B1 B5 -1.8(2) . . . . ?
B4 C1 B1 B6 -64.46(18) . . . . ?
B4 C1 B2 B1 101.99(15) . . . . ?
B4 C1 B2 B3 -37.08(14) . . . . ?
B4 C1 B2 B6 64.08(19) . . . . ?
B4 C1 B2 B7 0.5(2) . . . . ?
B4 C1 B3 B2 139.44(16) . . . . ?
B4 C1 B3 B7 101.79(17) . . . . ?
B4 C1 B3 B8 37.98(14) . . . . ?
B4 C2 C3 C4 -110.30(16) . . . . ?
B4 C2 C3 B11 -179.53(15) . . . . ?
B4 C2 C3 B14 -41.3(2) . . . . ?
B4 C2 C3 B15 106.74(18) . . . . ?
B4 C2 C3 B19 32.5(2) . . . . ?
B4 C2 B1 C1 -33.99(14) . . . . ?
B4 C2 B1 B2 5.7(2) . . . . ?
B4 C2 B1 B5 107.36(16) . . . . ?
B4 C2 B1 B6 68.65(18) . . . . ?
B4 C2 B5 B1 -104.03(16) . . . . ?
B4 C2 B5 B6 -64.97(19) . . . . ?
B4 C2 B5 B9 37.45(15) . . . . ?
B4 C2 B5 B10 -2.4(2) . . . . ?
B4 C2 B9 B5 -141.95(15) . . . . ?
B4 C2 B9 B8 -39.03(14) . . . . ?
B4 C2 B9 B10 -101.76(16) . . . . ?
B4 B3 B7 B2 100.73(17) . . . . ?
B4 B3 B7 B6 63.56(19) . . . . ?
B4 B3 B7 B8 -37.69(15) . . . . ?
B4 B3 B7 B10 0.3(2) . . . . ?
B4 B3 B8 B7 138.69(16) . . . . ?
B4 B3 B8 B9 37.81(14) . . . . ?
B4 B3 B8 B10 100.93(16) . . . . ?
B4 B8 B9 C2 37.80(13) . . . . ?
B4 B8 B9 B5 99.67(16) . . . . ?
B4 B8 B9 B10 137.12(16) . . . . ?
B4 B8 B10 B5 -1.3(2) . . . . ?
B4 B8 B10 B6 61.7(2) . . . . ?
B4 B8 B10 B7 99.95(17) . . . . ?
B4 B8 B10 B9 -38.68(14) . . . . ?
B4 B9 B10 B5 -99.96(16) . . . . ?
B4 B9 B10 B6 -62.63(19) . . . . ?
B4 B9 B10 B7 1.1(2) . . . . ?
B4 B9 B10 B8 38.30(14) . . . . ?
B5 C2 C3 C4 37.3(2) . . . . ?
B5 C2 C3 B11 -31.9(2) . . . . ?
B5 C2 C3 B14 106.32(18) . . . . ?
B5 C2 C3 B15 -105.68(19) . . . . ?
B5 C2 C3 B19 -179.88(15) . . . . ?
B5 C2 B1 C1 -141.35(15) . . . . ?
B5 C2 B1 B2 -101.62(17) . . . . ?
B5 C2 B1 B6 -38.70(15) . . . . ?
B5 C2 B4 C1 104.02(16) . . . . ?
B5 C2 B4 B3 64.33(18) . . . . ?
B5 C2 B4 B8 1.64(19) . . . . ?
B5 C2 B4 B9 -36.88(15) . . . . ?
B5 C2 B9 B4 141.95(15) . . . . ?
B5 C2 B9 B8 102.92(16) . . . . ?
B5 C2 B9 B10 40.19(14) . . . . ?
B5 B1 B2 C1 -101.55(15) . . . . ?
B5 B1 B2 B3 -65.3(2) . . . . ?
B5 B1 B2 B6 36.53(15) . . . . ?
B5 B1 B2 B7 -1.1(2) . . . . ?
B5 B1 B6 B2 -138.68(16) . . . . ?
B5 B1 B6 B7 -101.50(17) . . . . ?
B5 B1 B6 B10 -38.80(15) . . . . ?
B5 B6 B7 B2 -100.69(18) . . . . ?
B5 B6 B7 B3 -64.0(2) . . . . ?
B5 B6 B7 B8 -1.3(2) . . . . ?
B5 B6 B7 B10 36.81(15) . . . . ?
B5 B6 B10 B7 -138.89(16) . . . . ?
B5 B6 B10 B8 -100.63(17) . . . . ?
B5 B6 B10 B9 -37.57(15) . . . . ?
B5 B9 B10 B6 37.33(15) . . . . ?
B5 B9 B10 B7 101.06(18) . . . . ?
B5 B9 B10 B8 138.26(16) . . . . ?
B6 B1 B2 C1 -138.08(16) . . . . ?
B6 B1 B2 B3 -101.82(18) . . . . ?
B6 B1 B2 B7 -37.59(16) . . . . ?
B6 B1 B5 C2 135.25(16) . . . . ?
B6 B1 B5 B9 101.57(17) . . . . ?
B6 B1 B5 B10 38.82(15) . . . . ?
B6 B2 B3 C1 -100.64(16) . . . . ?
B6 B2 B3 B4 -64.4(2) . . . . ?
B6 B2 B3 B7 37.77(15) . . . . ?
B6 B2 B3 B8 0.3(2) . . . . ?
B6 B2 B7 B3 -137.92(16) . . . . ?
B6 B2 B7 B8 -101.18(17) . . . . ?
B6 B2 B7 B10 -37.95(15) . . . . ?
B6 B5 B9 C2 96.36(16) . . . . ?
B6 B5 B9 B4 63.37(19) . . . . ?
B6 B5 B9 B8 -0.1(2) . . . . ?
B6 B5 B9 B10 -37.70(15) . . . . ?
B6 B5 B10 B7 36.98(15) . . . . ?
B6 B5 B10 B8 100.80(17) . . . . ?
B6 B5 B10 B9 137.96(16) . . . . ?
B6 B7 B8 B3 -99.17(17) . . . . ?
B6 B7 B8 B4 -62.96(19) . . . . ?
B6 B7 B8 B9 1.2(2) . . . . ?
B6 B7 B8 B10 38.14(16) . . . . ?
B6 B7 B10 B5 -36.68(15) . . . . ?
B6 B7 B10 B8 -137.34(16) . . . . ?
B6 B7 B10 B9 -100.41(18) . . . . ?
B7 B2 B3 C1 -138.41(16) . . . . ?
B7 B2 B3 B4 -102.19(17) . . . . ?
B7 B2 B3 B8 -37.44(15) . . . . ?
B7 B2 B6 B1 138.23(16) . . . . ?
B7 B2 B6 B5 100.94(17) . . . . ?
B7 B2 B6 B10 37.59(15) . . . . ?
B7 B3 B4 C1 -100.85(17) . . . . ?
B7 B3 B4 C2 -61.13(18) . . . . ?
B7 B3 B4 B8 37.31(15) . . . . ?
B7 B3 B4 B9 0.3(2) . . . . ?
B7 B3 B8 B4 -138.69(16) . . . . ?
B7 B3 B8 B9 -100.88(17) . . . . ?
B7 B3 B8 B10 -37.77(15) . . . . ?
B7 B6 B10 B5 138.89(16) . . . . ?
B7 B6 B10 B8 38.26(15) . . . . ?
B7 B6 B10 B9 101.32(17) . . . . ?
B7 B8 B9 C2 -62.56(18) . . . . ?
B7 B8 B9 B4 -100.36(16) . . . . ?
B7 B8 B9 B5 -0.7(2) . . . . ?
B7 B8 B9 B10 36.76(15) . . . . ?
B7 B8 B10 B5 -101.26(18) . . . . ?
B7 B8 B10 B6 -38.25(15) . . . . ?
B7 B8 B10 B9 -138.63(16) . . . . ?
B8 B3 B4 C1 -138.15(15) . . . . ?
B8 B3 B4 C2 -98.44(15) . . . . ?
B8 B3 B4 B9 -36.96(14) . . . . ?
B8 B3 B7 B2 138.42(16) . . . . ?
B8 B3 B7 B6 101.25(17) . . . . ?
B8 B3 B7 B10 38.02(15) . . . . ?
B8 B4 B9 C2 -135.38(15) . . . . ?
B8 B4 B9 B5 -101.75(16) . . . . ?
B8 B4 B9 B10 -38.42(15) . . . . ?
B8 B7 B10 B5 100.65(16) . . . . ?
B8 B7 B10 B6 137.34(16) . . . . ?
B8 B7 B10 B9 36.93(15) . . . . ?
B8 B9 B10 B5 -138.26(16) . . . . ?
B8 B9 B10 B6 -100.94(17) . . . . ?
B8 B9 B10 B7 -37.20(15) . . . . ?
B9 C2 C3 C4 -36.5(2) . . . . ?
B9 C2 C3 B11 -105.69(18) . . . . ?
B9 C2 C3 B14 32.6(2) . . . . ?
B9 C2 C3 B15 -179.42(15) . . . . ?
B9 C2 C3 B19 106.38(18) . . . . ?
B9 C2 B1 C1 -104.16(16) . . . . ?
B9 C2 B1 B2 -64.43(19) . . . . ?
B9 C2 B1 B5 37.19(15) . . . . ?
B9 C2 B1 B6 -1.5(2) . . . . ?
B9 C2 B4 C1 140.90(15) . . . . ?
B9 C2 B4 B3 101.21(15) . . . . ?
B9 C2 B4 B8 38.52(13) . . . . ?
B9 C2 B5 B1 -141.48(15) . . . . ?
B9 C2 B5 B6 -102.42(17) . . . . ?
B9 C2 B5 B10 -39.89(14) . . . . ?
B9 B4 B8 B3 137.98(16) . . . . ?
B9 B4 B8 B7 101.10(17) . . . . ?
B9 B4 B8 B10 38.25(14) . . . . ?
B9 B5 B6 B1 -99.04(16) . . . . ?
B9 B5 B6 B2 -62.7(2) . . . . ?
B9 B5 B6 B7 0.9(2) . . . . ?
B9 B5 B6 B10 37.45(15) . . . . ?
B9 B5 B10 B6 -137.96(16) . . . . ?
B9 B5 B10 B7 -100.99(17) . . . . ?
B9 B5 B10 B8 -37.16(15) . . . . ?
B9 B8 B10 B5 37.37(15) . . . . ?
B9 B8 B10 B6 100.38(17) . . . . ?
B9 B8 B10 B7 138.63(16) . . . . ?
B10 B5 B6 B1 -136.49(16) . . . . ?
B10 B5 B6 B2 -100.14(18) . . . . ?
B10 B5 B6 B7 -36.58(15) . . . . ?
B10 B5 B9 C2 134.06(16) . . . . ?
B10 B5 B9 B4 101.07(16) . . . . ?
B10 B5 B9 B8 37.59(15) . . . . ?
B10 B6 B7 B2 -137.50(16) . . . . ?
B10 B6 B7 B3 -100.86(17) . . . . ?
B10 B6 B7 B8 -38.10(15) . . . . ?
B10 B7 B8 B3 -137.31(16) . . . . ?
B10 B7 B8 B4 -101.09(16) . . . . ?
B10 B7 B8 B9 -36.92(15) . . . . ?
B10 B8 B9 C2 -99.32(15) . . . . ?
B10 B8 B9 B4 -137.12(16) . . . . ?
B10 B8 B9 B5 -37.45(15) . . . . ?
B11 C3 C4 K2 93.8(2) . . . . ?
B11 C3 C4 B12 -39.95(15) . . . . ?
B11 C3 C4 B13 -103.72(16) . . . . ?
B11 C3 C4 B14 -143.95(15) . . . . ?
B11 C3 B14 C4 33.85(14) . . . . ?
B11 C3 B14 B13 -5.3(2) . . . . ?
B11 C3 B14 B18 -68.20(18) . . . . ?
B11 C3 B14 B19 -107.09(16) . . . . ?
B11 C3 B15 B16 38.70(14) . . . . ?
B11 C3 B15 B19 141.68(15) . . . . ?
B11 C3 B15 B20 101.64(15) . . . . ?
B11 C3 B19 B14 103.85(16) . . . . ?
B11 C3 B19 B15 -37.54(15) . . . . ?
B11 C3 B19 B18 64.91(18) . . . . ?
B11 C3 B19 B20 2.43(19) . . . . ?
B11 C4 B12 K2 116.96(11) . . . . ?
B11 C4 B12 B13 -139.98(16) . . . . ?
B11 C4 B12 B16 -38.07(15) . . . . ?
B11 C4 B12 B17 -101.81(17) . . . . ?
B11 C4 B13 B12 36.78(14) . . . . ?
B11 C4 B13 B14 -103.06(15) . . . . ?
B11 C4 B13 B17 -1.37(19) . . . . ?
B11 C4 B13 B18 -65.14(18) . . . . ?
B11 C4 B14 C3 -32.90(14) . . . . ?
B11 C4 B14 B13 102.31(16) . . . . ?
B11 C4 B14 B18 64.46(18) . . . . ?
B11 C4 B14 B19 1.73(19) . . . . ?
B11 B12 B13 C4 -35.63(14) . . . . ?
B11 B12 B13 B14 0.0(2) . . . . ?
B11 B12 B13 B17 102.03(17) . . . . ?
B11 B12 B13 B18 64.3(2) . . . . ?
B11 B12 B16 B15 -37.91(15) . . . . ?
B11 B12 B16 B17 -138.54(16) . . . . ?
B11 B12 B16 B20 -100.80(16) . . . . ?
B11 B12 B17 B13 -100.65(17) . . . . ?
B11 B12 B17 B16 37.60(15) . . . . ?
B11 B12 B17 B18 -63.8(2) . . . . ?
B11 B12 B17 B20 -0.7(2) . . . . ?
B11 B15 B16 B12 37.01(15) . . . . ?
B11 B15 B16 B17 100.30(17) . . . . ?
B11 B15 B16 B20 136.58(16) . . . . ?
B11 B15 B19 C3 33.21(13) . . . . ?
B11 B15 B19 B14 -0.20(19) . . . . ?
B11 B15 B19 B18 -63.15(18) . . . . ?
B11 B15 B19 B20 -100.73(16) . . . . ?
B11 B15 B20 B16 -38.53(14) . . . . ?
B11 B15 B20 B17 -1.7(2) . . . . ?
B11 B15 B20 B18 62.36(18) . . . . ?
B11 B15 B20 B19 99.82(15) . . . . ?
B11 B16 B17 B12 -36.42(14) . . . . ?
B11 B16 B17 B13 0.0(2) . . . . ?
B11 B16 B17 B18 62.73(19) . . . . ?
B11 B16 B17 B20 100.68(16) . . . . ?
B11 B16 B20 B15 39.10(14) . . . . ?
B11 B16 B20 B17 -100.00(17) . . . . ?
B11 B16 B20 B18 -61.75(19) . . . . ?
B11 B16 B20 B19 1.6(2) . . . . ?
B12 C4 B11 C3 135.35(15) . . . . ?
B12 C4 B11 B15 100.52(17) . . . . ?
B12 C4 B11 B16 38.00(14) . . . . ?
B12 C4 B13 B14 -139.84(16) . . . . ?
B12 C4 B13 B17 -38.15(15) . . . . ?
B12 C4 B13 B18 -101.92(17) . . . . ?
B12 C4 B14 C3 -98.40(15) . . . . ?
B12 C4 B14 B13 36.81(15) . . . . ?
B12 C4 B14 B18 -1.04(19) . . . . ?
B12 C4 B14 B19 -63.78(18) . . . . ?
B12 B11 B15 C3 97.91(16) . . . . ?
B12 B11 B15 B16 -37.66(15) . . . . ?
B12 B11 B15 B19 64.17(18) . . . . ?
B12 B11 B15 B20 1.3(2) . . . . ?
B12 B11 B16 B15 137.99(16) . . . . ?
B12 B11 B16 B17 36.88(15) . . . . ?
B12 B11 B16 B20 99.45(17) . . . . ?
B12 B13 B14 C3 3.1(2) . . . . ?
B12 B13 B14 C4 -35.86(14) . . . . ?
B12 B13 B14 B18 101.95(17) . . . . ?
B12 B13 B14 B19 64.97(19) . . . . ?
B12 B13 B17 B16 -36.89(14) . . . . ?
B12 B13 B17 B18 -138.23(16) . . . . ?
B12 B13 B17 B20 -100.28(17) . . . . ?
B12 B13 B18 B14 -100.53(17) . . . . ?
B12 B13 B18 B17 37.86(15) . . . . ?
B12 B13 B18 B19 -62.92(19) . . . . ?
B12 B13 B18 B20 0.2(2) . . . . ?
B12 B16 B17 B13 36.38(14) . . . . ?
B12 B16 B17 B18 99.16(17) . . . . ?
B12 B16 B17 B20 137.11(16) . . . . ?
B12 B16 B20 B15 101.09(16) . . . . ?
B12 B16 B20 B17 -38.01(15) . . . . ?
B12 B16 B20 B18 0.2(2) . . . . ?
B12 B16 B20 B19 63.60(19) . . . . ?
B12 B17 B18 B13 -36.38(15) . . . . ?
B12 B17 B18 B14 0.2(2) . . . . ?
B12 B17 B18 B19 64.32(19) . . . . ?
B12 B17 B18 B20 100.93(17) . . . . ?
B12 B17 B20 B15 1.5(2) . . . . ?
B12 B17 B20 B16 38.04(15) . . . . ?
B12 B17 B20 B18 -99.46(17) . . . . ?
B12 B17 B20 B19 -62.7(2) . . . . ?
B13 C4 B11 C3 98.69(15) . . . . ?
B13 C4 B11 B12 -36.67(14) . . . . ?
B13 C4 B11 B15 63.85(18) . . . . ?
B13 C4 B11 B16 1.33(19) . . . . ?
B13 C4 B12 K2 -103.07(11) . . . . ?
B13 C4 B12 B11 139.98(16) . . . . ?
B13 C4 B12 B16 101.90(17) . . . . ?
B13 C4 B12 B17 38.16(15) . . . . ?
B13 C4 B14 C3 -135.21(15) . . . . ?
B13 C4 B14 B18 -37.85(14) . . . . ?
B13 C4 B14 B19 -100.59(16) . . . . ?
B13 B12 B16 B11 100.66(17) . . . . ?
B13 B12 B16 B15 62.7(2) . . . . ?
B13 B12 B16 B17 -37.89(15) . . . . ?
B13 B12 B16 B20 -0.1(2) . . . . ?
B13 B12 B17 B16 138.25(16) . . . . ?
B13 B12 B17 B18 36.87(15) . . . . ?
B13 B12 B17 B20 99.92(17) . . . . ?
B13 B14 B18 B17 -37.01(15) . . . . ?
B13 B14 B18 B19 -138.30(16) . . . . ?
B13 B14 B18 B20 -99.70(17) . . . . ?
B13 B14 B19 C3 -97.80(15) . . . . ?
B13 B14 B19 B15 -63.97(18) . . . . ?
B13 B14 B19 B18 37.44(15) . . . . ?
B13 B14 B19 B20 -1.2(2) . . . . ?
B13 B17 B18 B14 36.54(14) . . . . ?
B13 B17 B18 B19 100.70(16) . . . . ?
B13 B17 B18 B20 137.30(16) . . . . ?
B13 B17 B20 B15 63.2(2) . . . . ?
B13 B17 B20 B16 99.70(17) . . . . ?
B13 B17 B20 B18 -37.80(15) . . . . ?
B13 B17 B20 B19 -1.0(2) . . . . ?
B13 B18 B19 C3 1.16(19) . . . . ?
B13 B18 B19 B14 -36.78(14) . . . . ?
B13 B18 B19 B15 62.48(19) . . . . ?
B13 B18 B19 B20 99.82(17) . . . . ?
B13 B18 B20 B15 -63.36(18) . . . . ?
B13 B18 B20 B16 -0.3(2) . . . . ?
B13 B18 B20 B17 37.90(15) . . . . ?
B13 B18 B20 B19 -101.09(16) . . . . ?
B14 C3 C4 K2 -122.3(2) . . . . ?
B14 C3 C4 B11 143.95(15) . . . . ?
B14 C3 C4 B12 104.00(16) . . . . ?
B14 C3 C4 B13 40.23(14) . . . . ?
B14 C3 B11 C4 -33.73(14) . . . . ?
B14 C3 B11 B12 5.3(2) . . . . ?
B14 C3 B11 B15 106.79(16) . . . . ?
B14 C3 B11 B16 68.24(18) . . . . ?
B14 C3 B15 B11 -104.04(16) . . . . ?
B14 C3 B15 B16 -65.34(18) . . . . ?
B14 C3 B15 B19 37.64(14) . . . . ?
B14 C3 B15 B20 -2.40(19) . . . . ?
B14 C3 B19 B15 -141.39(15) . . . . ?
B14 C3 B19 B18 -38.94(14) . . . . ?
B14 C3 B19 B20 -101.42(16) . . . . ?
B14 C4 B11 C3 32.98(14) . . . . ?
B14 C4 B11 B12 -102.37(16) . . . . ?
B14 C4 B11 B15 -1.9(2) . . . . ?
B14 C4 B11 B16 -64.37(18) . . . . ?
B14 C4 B12 K2 -140.08(15) . . . . ?
B14 C4 B12 B11 102.96(16) . . . . ?
B14 C4 B12 B13 -37.01(14) . . . . ?
B14 C4 B12 B16 64.89(19) . . . . ?
B14 C4 B12 B17 1.1(2) . . . . ?
B14 C4 B13 B12 139.84(16) . . . . ?
B14 C4 B13 B17 101.70(16) . . . . ?
B14 C4 B13 B18 37.92(15) . . . . ?
B14 B13 B17 B12 100.50(17) . . . . ?
B14 B13 B17 B16 63.62(19) . . . . ?
B14 B13 B17 B18 -37.73(15) . . . . ?
B14 B13 B17 B20 0.2(2) . . . . ?
B14 B13 B18 B17 138.40(16) . . . . ?
B14 B13 B18 B19 37.62(14) . . . . ?
B14 B13 B18 B20 100.70(16) . . . . ?
B14 B18 B19 C3 37.94(13) . . . . ?
B14 B18 B19 B15 99.25(15) . . . . ?
B14 B18 B19 B20 136.60(16) . . . . ?
B14 B18 B20 B15 -1.3(2) . . . . ?
B14 B18 B20 B16 61.80(19) . . . . ?
B14 B18 B20 B17 99.96(17) . . . . ?
B14 B18 B20 B19 -39.04(14) . . . . ?
B14 B19 B20 B15 -99.64(15) . . . . ?
B14 B19 B20 B16 -62.53(19) . . . . ?
B14 B19 B20 B17 1.4(2) . . . . ?
B14 B19 B20 B18 38.44(14) . . . . ?
B15 C3 C4 K2 131.90(18) . . . . ?
B15 C3 C4 B11 38.10(15) . . . . ?
B15 C3 C4 B12 -1.85(19) . . . . ?
B15 C3 C4 B13 -65.62(18) . . . . ?
B15 C3 C4 B14 -105.85(16) . . . . ?
B15 C3 B11 C4 -140.52(15) . . . . ?
B15 C3 B11 B12 -101.49(17) . . . . ?
B15 C3 B11 B16 -38.55(14) . . . . ?
B15 C3 B14 C4 103.66(15) . . . . ?
B15 C3 B14 B13 64.51(18) . . . . ?
B15 C3 B14 B18 1.61(19) . . . . ?
B15 C3 B14 B19 -37.27(14) . . . . ?
B15 C3 B19 B14 141.39(15) . . . . ?
B15 C3 B19 B18 102.45(15) . . . . ?
B15 C3 B19 B20 39.97(14) . . . . ?
B15 B11 B12 K2 -146.59(12) . . . . ?
B15 B11 B12 C4 -100.51(15) . . . . ?
B15 B11 B12 B13 -64.80(19) . . . . ?
B15 B11 B12 B16 37.13(14) . . . . ?
B15 B11 B12 B17 -0.3(2) . . . . ?
B15 B11 B16 B12 -137.99(16) . . . . ?
B15 B11 B16 B17 -101.11(16) . . . . ?
B15 B11 B16 B20 -38.54(14) . . . . ?
B15 B16 B17 B12 -100.68(17) . . . . ?
B15 B16 B17 B13 -64.30(19) . . . . ?
B15 B16 B17 B18 -1.5(2) . . . . ?
B15 B16 B17 B20 36.42(15) . . . . ?
B15 B16 B20 B17 -139.10(16) . . . . ?
B15 B16 B20 B18 -100.85(16) . . . . ?
B15 B16 B20 B19 -37.49(14) . . . . ?
B15 B19 B20 B16 37.10(14) . . . . ?
B15 B19 B20 B17 101.01(17) . . . . ?
B15 B19 B20 B18 138.08(15) . . . . ?
B16 B11 B12 K2 176.29(12) . . . . ?
B16 B11 B12 C4 -137.64(16) . . . . ?
B16 B11 B12 B13 -101.92(17) . . . . ?
B16 B11 B12 B17 -37.46(15) . . . . ?
B16 B11 B15 C3 135.57(16) . . . . ?
B16 B11 B15 B19 101.83(16) . . . . ?
B16 B11 B15 B20 38.93(15) . . . . ?
B16 B12 B13 C4 -99.96(16) . . . . ?
B16 B12 B13 B14 -64.3(2) . . . . ?
B16 B12 B13 B17 37.70(15) . . . . ?
B16 B12 B13 B18 0.0(2) . . . . ?
B16 B12 B17 B13 -138.25(16) . . . . ?
B16 B12 B17 B18 -101.38(16) . . . . ?
B16 B12 B17 B20 -38.32(15) . . . . ?
B16 B15 B19 C3 96.30(16) . . . . ?
B16 B15 B19 B14 62.89(18) . . . . ?
B16 B15 B19 B18 -0.1(2) . . . . ?
B16 B15 B19 B20 -37.64(15) . . . . ?
B16 B15 B20 B17 36.81(15) . . . . ?
B16 B15 B20 B18 100.89(16) . . . . ?
B16 B15 B20 B19 138.35(16) . . . . ?
B16 B17 B18 B13 -99.20(17) . . . . ?
B16 B17 B18 B14 -62.66(19) . . . . ?
B16 B17 B18 B19 1.5(2) . . . . ?
B16 B17 B18 B20 38.10(15) . . . . ?
B16 B17 B20 B15 -36.52(15) . . . . ?
B16 B17 B20 B18 -137.49(16) . . . . ?
B16 B17 B20 B19 -100.69(17) . . . . ?
B17 B12 B13 C4 -137.66(15) . . . . ?
B17 B12 B13 B14 -102.04(17) . . . . ?
B17 B12 B13 B18 -37.72(15) . . . . ?
B17 B12 B16 B11 138.54(16) . . . . ?
B17 B12 B16 B15 100.63(17) . . . . ?
B17 B12 B16 B20 37.75(15) . . . . ?
B17 B13 B14 C3 -61.25(19) . . . . ?
B17 B13 B14 C4 -100.21(17) . . . . ?
B17 B13 B14 B18 37.60(15) . . . . ?
B17 B13 B14 B19 0.6(2) . . . . ?
B17 B13 B18 B14 -138.40(16) . . . . ?
B17 B13 B18 B19 -100.78(17) . . . . ?
B17 B13 B18 B20 -37.69(15) . . . . ?
B17 B16 B20 B15 139.10(16) . . . . ?
B17 B16 B20 B18 38.25(15) . . . . ?
B17 B16 B20 B19 101.61(17) . . . . ?
B17 B18 B19 C3 -62.21(18) . . . . ?
B17 B18 B19 B14 -100.14(16) . . . . ?
B17 B18 B19 B15 -0.9(2) . . . . ?
B17 B18 B19 B20 36.45(15) . . . . ?
B17 B18 B20 B15 -101.26(17) . . . . ?
B17 B18 B20 B16 -38.16(15) . . . . ?
B17 B18 B20 B19 -139.00(16) . . . . ?
B18 B13 B14 C3 -98.85(16) . . . . ?
B18 B13 B14 C4 -137.81(16) . . . . ?
B18 B13 B14 B19 -36.98(14) . . . . ?
B18 B13 B17 B12 138.23(16) . . . . ?
B18 B13 B17 B16 101.34(16) . . . . ?
B18 B13 B17 B20 37.95(15) . . . . ?
B18 B14 B19 C3 -135.24(15) . . . . ?
B18 B14 B19 B15 -101.41(16) . . . . ?
B18 B14 B19 B20 -38.66(15) . . . . ?
B18 B17 B20 B15 100.97(16) . . . . ?
B18 B17 B20 B16 137.49(16) . . . . ?
B18 B17 B20 B19 36.80(15) . . . . ?
B18 B19 B20 B15 -138.08(15) . . . . ?
B18 B19 B20 B16 -100.97(17) . . . . ?
B18 B19 B20 B17 -37.07(15) . . . . ?
B19 C3 C4 K2 -159.84(16) . . . . ?
B19 C3 C4 B11 106.36(16) . . . . ?
B19 C3 C4 B12 66.41(18) . . . . ?
B19 C3 C4 B13 2.65(19) . . . . ?
B19 C3 C4 B14 -37.58(14) . . . . ?
B19 C3 B11 C4 -103.42(16) . . . . ?
B19 C3 B11 B12 -64.39(19) . . . . ?
B19 C3 B11 B15 37.10(15) . . . . ?
B19 C3 B11 B16 -1.5(2) . . . . ?
B19 C3 B14 C4 140.93(15) . . . . ?
B19 C3 B14 B13 101.78(16) . . . . ?
B19 C3 B14 B18 38.88(13) . . . . ?
B19 C3 B15 B11 -141.68(15) . . . . ?
B19 C3 B15 B16 -102.98(16) . . . . ?
B19 C3 B15 B20 -40.04(13) . . . . ?
B19 B14 B18 B13 138.30(16) . . . . ?
B19 B14 B18 B17 101.29(17) . . . . ?
B19 B14 B18 B20 38.59(14) . . . . ?
B19 B15 B16 B11 -99.32(16) . . . . ?
B19 B15 B16 B12 -62.3(2) . . . . ?
B19 B15 B16 B17 1.0(2) . . . . ?
B19 B15 B16 B20 37.26(14) . . . . ?
B19 B15 B20 B16 -138.35(16) . . . . ?
B19 B15 B20 B17 -101.54(17) . . . . ?
B19 B15 B20 B18 -37.46(14) . . . . ?
B19 B18 B20 B15 37.74(14) . . . . ?
B19 B18 B20 B16 100.84(16) . . . . ?
B19 B18 B20 B17 139.00(16) . . . . ?
B20 B15 B16 B11 -136.58(16) . . . . ?
B20 B15 B16 B12 -99.57(17) . . . . ?
B20 B15 B16 B17 -36.27(15) . . . . ?
B20 B15 B19 C3 133.94(15) . . . . ?
B20 B15 B19 B14 100.53(16) . . . . ?
B20 B15 B19 B18 37.58(14) . . . . ?
B20 B16 B17 B12 -137.11(16) . . . . ?
B20 B16 B17 B13 -100.73(17) . . . . ?
B20 B16 B17 B18 -37.95(15) . . . . ?
B20 B17 B18 B13 -137.30(16) . . . . ?
B20 B17 B18 B14 -100.76(16) . . . . ?
B20 B17 B18 B19 -36.61(15) . . . . ?
B20 B18 B19 C3 -98.66(15) . . . . ?
B20 B18 B19 B14 -136.60(16) . . . . ?
B20 B18 B19 B15 -37.34(14) . . . . ?
C41A C42A C43A C44A -0.2(9) . . . . ?
C42A C41A C46A C45A 1.8(6) . . . . ?
C42A C43A C44A C45A 0.4(6) . . . . ?
C43A C44A C45A C46A 0.5(4) . . . . ?
C44A C45A C46A C41A -1.6(4) . . . . ?
C46A C41A C42A C43A -0.9(9) . . . . ?
C47A C41A C42A C43A 179.2(5) . . . . ?
C47A C41A C46A C45A -178.3(3) . . . . ?
C41B C42B C43B C44B 6(3) . . . . ?
C42B C41B C46B C45B -3(5) . . . . ?
C42B C43B C44B C45B -4(3) . . . . ?
C43B C44B C45B C46B -1(4) . . . . ?
C44B C45B C46B C41B 4(5) . . . . ?
C46B C41B C42B C43B -2(3) . . . . ?
C47B C41B C42B C43B 175.7(18) . . . . ?
C47B C41B C46B C45B 179(3) . . . . ?
C51A C52A C53A C54A 0.9(5) . . . . ?
C52A C51A C56A C55A -1.1(5) . . . . ?
C52A C53A C54A C55A -1.3(5) . . . . ?
C53A C54A C55A C56A 0.6(5) . . . . ?
C54A C55A C56A C51A 0.6(5) . . . . ?
C56A C51A C52A C53A 0.3(4) . . . . ?
C57A C51A C52A C53A 179.4(3) . . . . ?
C57A C51A C56A C55A 179.9(3) . . . . ?
C51B C52B C53B C54B -0.1(3) . . . . ?
C52B C51B C56B C55B 0.4(7) . . . . ?
C52B C53B C54B C55B 0.0(7) . . . . ?
C53B C54B C55B C56B 0.2(9) . . . . ?
C54B C55B C56B C51B -0.4(9) . . . . ?
C56B C51B C52B C53B -0.1(3) . . . . ?
C57B C51B C52B C53B 179.9(3) . . . . ?
C57B C51B C56B C55B -179.7(5) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C62 C61 C66 C65 -0.3(3) . . . . ?
C62 C63 C64 C65 -0.2(4) . . . . ?
C63 C64 C65 C66 0.4(4) . . . . ?
C64 C65 C66 C61 -0.2(3) . . . . ?
C66 C61 C62 C63 0.5(3) . . . . ?
C67 C61 C62 C63 -179.5(2) . . . . ?
C67 C61 C66 C65 179.7(2) . . . . ?

