# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2333790'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2024-02-19 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
9,10-dimercapto-1,7-dicarba-closo-dodecaborane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H12 B10 S2'
_chemical_formula_sum            'C2 H12 B10 S2'
_chemical_formula_weight         208.34

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.8421(18)
_cell_length_b                   8.7020(13)
_cell_length_c                   12.067(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.688(7)
_cell_angle_gamma                90
_cell_volume                     1096.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    10595
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.424
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.958962
_exptl_absorpt_correction_T_max  0.980800
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11065
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1009
_reflns_number_gt                941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
# Spek, A. L. (2009). Acta Cryst. D65, 148--155
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+1.5983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1009
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38246(8) 0.47195(10) 0.10694(7) 0.0452(3) Uani 1 1 d . . . . .
H1A H 0.456058 0.401085 0.167411 0.034(15) Uiso 0.5 1 d R . P . .
H1B H 0.435678 0.473355 0.040881 0.07(2) Uiso 0.5 1 d R . P . .
C1 C 0.4070(3) 0.9151(3) 0.2999(2) 0.0343(7) Uani 1 1 d . . . . .
H1 H 0.339684 0.983710 0.336257 0.041 Uiso 1 1 calc R U . . .
B1 B 0.5574(3) 0.9853(4) 0.3192(3) 0.0386(8) Uani 1 1 d . . . . .
H1C H 0.595000 1.094951 0.364442 0.046 Uiso 1 1 calc R U . . .
B2 B 0.3441(3) 0.8216(4) 0.1723(3) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.240669 0.823034 0.122427 0.041 Uiso 1 1 calc R U . . .
B3 B 0.3973(3) 0.7199(4) 0.3045(3) 0.0317(7) Uani 1 1 d . . . . .
H3 H 0.328380 0.654237 0.340834 0.038 Uiso 1 1 calc R U . . .
B4 B 0.5293(3) 0.8210(4) 0.3952(3) 0.0350(7) Uani 1 1 d . . . . .
H4 H 0.546875 0.821810 0.491064 0.042 Uiso 1 1 calc R U . . .
B5 B 0.4420(3) 0.6559(4) 0.1799(3) 0.0308(7) Uani 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
S1 B5 1.857(3) . ?
S1 H1A 1.1112 . ?
S1 H1B 1.1033 . ?
C1 B1 1.698(4) . ?
C1 B1 1.699(4) 2_655 ?
C1 B3 1.703(4) . ?
C1 B4 1.711(4) . ?
C1 B2 1.712(4) . ?
C1 H1 1.1200 . ?
B1 B2 1.767(5) 2_655 ?
B1 B4 1.769(5) . ?
B1 B1 1.793(7) 2_655 ?
B1 H1C 1.1200 . ?
B2 B4 1.776(4) 2_655 ?
B2 B3 1.778(4) . ?
B2 B5 1.779(4) . ?
B2 H2 1.1200 . ?
B3 B4 1.782(4) . ?
B3 B5 1.788(4) . ?
B3 B5 1.790(4) 2_655 ?
B3 H3 1.1200 . ?
B4 B5 1.771(4) 2_655 ?
B4 H4 1.1200 . ?
B5 B5 1.814(6) 2_655 ?

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
B5 S1 H1A 94.1 . . ?
B5 S1 H1B 98.7 . . ?
H1A S1 H1B 93.3 . . ?
B1 C1 B1 63.7(2) . 2_655 ?
B1 C1 B3 114.8(2) . . ?
B1 C1 B3 114.6(2) 2_655 . ?
B1 C1 B4 62.53(19) . . ?
B1 C1 B4 115.4(2) 2_655 . ?
B3 C1 B4 62.92(18) . . ?
B1 C1 B2 115.4(2) . . ?
B1 C1 B2 62.39(19) 2_655 . ?
B3 C1 B2 62.76(18) . . ?
B4 C1 B2 115.2(2) . . ?
B1 C1 H1 117.2 . . ?
B1 C1 H1 117.4 2_655 . ?
B3 C1 H1 117.8 . . ?
B4 C1 H1 117.4 . . ?
B2 C1 H1 117.6 . . ?
C1 B1 C1 100.6(2) . 2_655 ?
C1 B1 B2 105.1(2) . 2_655 ?
C1 B1 B2 59.15(18) 2_655 2_655 ?
C1 B1 B4 59.08(18) . . ?
C1 B1 B4 105.0(2) 2_655 . ?
B2 B1 B4 60.30(19) 2_655 . ?
C1 B1 B1 58.18(19) . 2_655 ?
C1 B1 B1 58.1(2) 2_655 2_655 ?
B2 B1 B1 108.1(2) 2_655 2_655 ?
B4 B1 B1 108.0(2) . 2_655 ?
C1 B1 H1C 125.6 . . ?
C1 B1 H1C 125.7 2_655 . ?
B2 B1 H1C 121.6 2_655 . ?
B4 B1 H1C 121.7 . . ?
B1 B1 H1C 121.6 2_655 . ?
C1 B2 B1 58.46(18) . 2_655 ?
C1 B2 B4 104.2(2) . 2_655 ?
B1 B2 B4 59.93(18) 2_655 2_655 ?
C1 B2 B3 58.40(18) . . ?
B1 B2 B3 107.7(2) 2_655 . ?
B4 B2 B3 107.9(2) 2_655 . ?
C1 B2 B5 104.6(2) . . ?
B1 B2 B5 107.9(2) 2_655 . ?
B4 B2 B5 59.78(17) 2_655 . ?
B3 B2 B5 60.37(17) . . ?
C1 B2 H2 125.1 . . ?
B1 B2 H2 121.6 2_655 . ?
B4 B2 H2 122.6 2_655 . ?
B3 B2 H2 121.5 . . ?
B5 B2 H2 122.3 . . ?
C1 B3 B2 58.85(18) . . ?
C1 B3 B4 58.74(17) . . ?
B2 B3 B4 108.5(2) . . ?
C1 B3 B5 104.5(2) . . ?
B2 B3 B5 59.83(17) . . ?
B4 B3 B5 108.4(2) . . ?
C1 B3 B5 104.3(2) . 2_655 ?
B2 B3 B5 108.6(2) . 2_655 ?
B4 B3 B5 59.46(17) . 2_655 ?
B5 B3 B5 60.91(19) . 2_655 ?
C1 B3 H3 125.1 . . ?
B2 B3 H3 121.1 . . ?
B4 B3 H3 121.4 . . ?
B5 B3 H3 122.1 . . ?
B5 B3 H3 122.2 2_655 . ?
C1 B4 B1 58.39(18) . . ?
C1 B4 B5 104.8(2) . 2_655 ?
B1 B4 B5 108.1(2) . 2_655 ?
C1 B4 B2 104.2(2) . 2_655 ?
B1 B4 B2 59.77(18) . 2_655 ?
B5 B4 B2 60.19(17) 2_655 2_655 ?
C1 B4 B3 58.33(17) . . ?
B1 B4 B3 107.6(2) . . ?
B5 B4 B3 60.49(17) 2_655 . ?
B2 B4 B3 108.1(2) 2_655 . ?
C1 B4 H4 125.2 . . ?
B1 B4 H4 121.7 . . ?
B5 B4 H4 122.0 2_655 . ?
B2 B4 H4 122.5 2_655 . ?
B3 B4 H4 121.5 . . ?
B4 B5 B2 60.04(18) 2_655 . ?
B4 B5 B3 107.6(2) 2_655 . ?
B2 B5 B3 59.80(17) . . ?
B4 B5 B3 60.05(17) 2_655 2_655 ?
B2 B5 B3 107.7(2) . 2_655 ?
B3 B5 B3 107.0(2) . 2_655 ?
B4 B5 B5 107.70(17) 2_655 2_655 ?
B2 B5 B5 107.57(18) . 2_655 ?
B3 B5 B5 59.59(18) . 2_655 ?
B3 B5 B5 59.50(18) 2_655 2_655 ?
B4 B5 S1 122.9(2) 2_655 . ?
B2 B5 S1 123.24(19) . . ?
B3 B5 S1 121.91(19) . . ?
B3 B5 S1 121.5(2) 2_655 . ?
B5 B5 S1 120.45(10) 2_655 . ?

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
B1 C1 B1 C1 -41.5(3) 2_655 . . 2_655 ?
B3 C1 B1 C1 64.9(3) . . . 2_655 ?
B4 C1 B1 C1 101.2(2) . . . 2_655 ?
B2 C1 B1 C1 -5.3(3) . . . 2_655 ?
B1 C1 B1 B2 -102.2(3) 2_655 . . 2_655 ?
B3 C1 B1 B2 4.2(3) . . . 2_655 ?
B4 C1 B1 B2 40.5(2) . . . 2_655 ?
B2 C1 B1 B2 -66.0(3) . . . 2_655 ?
B1 C1 B1 B4 -142.7(2) 2_655 . . . ?
B3 C1 B1 B4 -36.3(2) . . . . ?
B2 C1 B1 B4 -106.5(3) . . . . ?
B3 C1 B1 B1 106.4(2) . . . 2_655 ?
B4 C1 B1 B1 142.7(2) . . . 2_655 ?
B2 C1 B1 B1 36.23(19) . . . 2_655 ?
B1 C1 B2 B1 -36.7(2) . . . 2_655 ?
B3 C1 B2 B1 -142.9(2) . . . 2_655 ?
B4 C1 B2 B1 -106.8(3) . . . 2_655 ?
B1 C1 B2 B4 3.7(3) . . . 2_655 ?
B1 C1 B2 B4 40.4(2) 2_655 . . 2_655 ?
B3 C1 B2 B4 -102.5(2) . . . 2_655 ?
B4 C1 B2 B4 -66.4(3) . . . 2_655 ?
B1 C1 B2 B3 106.2(3) . . . . ?
B1 C1 B2 B3 142.9(2) 2_655 . . . ?
B4 C1 B2 B3 36.1(2) . . . . ?
B1 C1 B2 B5 65.6(3) . . . . ?
B1 C1 B2 B5 102.3(2) 2_655 . . . ?
B3 C1 B2 B5 -40.56(19) . . . . ?
B4 C1 B2 B5 -4.4(3) . . . . ?
B1 C1 B3 B2 -107.0(2) . . . . ?
B1 C1 B3 B2 -36.0(2) 2_655 . . . ?
B4 C1 B3 B2 -143.2(2) . . . . ?
B1 C1 B3 B4 36.2(2) . . . . ?
B1 C1 B3 B4 107.2(2) 2_655 . . . ?
B2 C1 B3 B4 143.2(2) . . . . ?
B1 C1 B3 B5 -66.7(3) . . . . ?
B1 C1 B3 B5 4.3(3) 2_655 . . . ?
B4 C1 B3 B5 -102.9(2) . . . . ?
B2 C1 B3 B5 40.28(19) . . . . ?
B1 C1 B3 B5 -3.6(3) . . . 2_655 ?
B1 C1 B3 B5 67.4(3) 2_655 . . 2_655 ?
B4 C1 B3 B5 -39.8(2) . . . 2_655 ?
B2 C1 B3 B5 103.4(2) . . . 2_655 ?
B1 B2 B3 C1 32.7(2) 2_655 . . . ?
B4 B2 B3 C1 96.0(2) 2_655 . . . ?
B5 B2 B3 C1 133.6(2) . . . . ?
C1 B2 B3 B4 -32.7(2) . . . . ?
B1 B2 B3 B4 0.0(3) 2_655 . . . ?
B4 B2 B3 B4 63.3(3) 2_655 . . . ?
B5 B2 B3 B4 100.9(2) . . . . ?
C1 B2 B3 B5 -133.6(2) . . . . ?
B1 B2 B3 B5 -100.9(2) 2_655 . . . ?
B4 B2 B3 B5 -37.7(2) 2_655 . . . ?
C1 B2 B3 B5 -95.8(2) . . . 2_655 ?
B1 B2 B3 B5 -63.1(3) 2_655 . . 2_655 ?
B4 B2 B3 B5 0.2(3) 2_655 . . 2_655 ?
B5 B2 B3 B5 37.85(19) . . . 2_655 ?
B1 C1 B4 B1 36.9(2) 2_655 . . . ?
B3 C1 B4 B1 142.9(2) . . . . ?
B2 C1 B4 B1 106.8(2) . . . . ?
B1 C1 B4 B5 -102.4(2) . . . 2_655 ?
B1 C1 B4 B5 -65.5(3) 2_655 . . 2_655 ?
B3 C1 B4 B5 40.4(2) . . . 2_655 ?
B2 C1 B4 B5 4.4(3) . . . 2_655 ?
B1 C1 B4 B2 -40.1(2) . . . 2_655 ?
B1 C1 B4 B2 -3.1(3) 2_655 . . 2_655 ?
B3 C1 B4 B2 102.8(2) . . . 2_655 ?
B2 C1 B4 B2 66.7(3) . . . 2_655 ?
B1 C1 B4 B3 -142.9(2) . . . . ?
B1 C1 B4 B3 -105.9(3) 2_655 . . . ?
B2 C1 B4 B3 -36.1(2) . . . . ?
C1 B1 B4 C1 -93.6(2) 2_655 . . . ?
B2 B1 B4 C1 -133.8(2) 2_655 . . . ?
B1 B1 B4 C1 -32.7(2) 2_655 . . . ?
C1 B1 B4 B5 96.5(2) . . . 2_655 ?
C1 B1 B4 B5 3.0(3) 2_655 . . 2_655 ?
B2 B1 B4 B5 -37.2(2) 2_655 . . 2_655 ?
B1 B1 B4 B5 63.8(3) 2_655 . . 2_655 ?
C1 B1 B4 B2 133.8(2) . . . 2_655 ?
C1 B1 B4 B2 40.2(2) 2_655 . . 2_655 ?
B1 B1 B4 B2 101.0(3) 2_655 . . 2_655 ?
C1 B1 B4 B3 32.6(2) . . . . ?
C1 B1 B4 B3 -60.9(3) 2_655 . . . ?
B2 B1 B4 B3 -101.1(2) 2_655 . . . ?
B1 B1 B4 B3 -0.1(3) 2_655 . . . ?
B2 B3 B4 C1 32.7(2) . . . . ?
B5 B3 B4 C1 96.2(2) . . . . ?
B5 B3 B4 C1 133.9(2) 2_655 . . . ?
C1 B3 B4 B1 -32.6(2) . . . . ?
B2 B3 B4 B1 0.1(3) . . . . ?
B5 B3 B4 B1 63.5(3) . . . . ?
B5 B3 B4 B1 101.3(2) 2_655 . . . ?
C1 B3 B4 B5 -133.9(2) . . . 2_655 ?
B2 B3 B4 B5 -101.2(2) . . . 2_655 ?
B5 B3 B4 B5 -37.76(19) . . . 2_655 ?
C1 B3 B4 B2 -95.8(2) . . . 2_655 ?
B2 B3 B4 B2 -63.1(3) . . . 2_655 ?
B5 B3 B4 B2 0.4(3) . . . 2_655 ?
B5 B3 B4 B2 38.1(2) 2_655 . . 2_655 ?
C1 B2 B5 B4 -98.1(2) . . . 2_655 ?
B1 B2 B5 B4 -37.1(2) 2_655 . . 2_655 ?
B3 B2 B5 B4 -137.7(2) . . . 2_655 ?
C1 B2 B5 B3 39.57(19) . . . . ?
B1 B2 B5 B3 100.6(2) 2_655 . . . ?
B4 B2 B5 B3 137.7(2) 2_655 . . . ?
C1 B2 B5 B3 -60.2(3) . . . 2_655 ?
B1 B2 B5 B3 0.9(3) 2_655 . . 2_655 ?
B4 B2 B5 B3 37.9(2) 2_655 . . 2_655 ?
B3 B2 B5 B3 -99.8(2) . . . 2_655 ?
C1 B2 B5 B5 2.6(3) . . . 2_655 ?
B1 B2 B5 B5 63.6(3) 2_655 . . 2_655 ?
B4 B2 B5 B5 100.7(2) 2_655 . . 2_655 ?
B3 B2 B5 B5 -37.0(2) . . . 2_655 ?
C1 B2 B5 S1 150.0(2) . . . . ?
B1 B2 B5 S1 -148.9(2) 2_655 . . . ?
B4 B2 B5 S1 -111.8(2) 2_655 . . . ?
B3 B2 B5 S1 110.5(2) . . . . ?
C1 B3 B5 B4 -2.1(3) . . . 2_655 ?
B2 B3 B5 B4 37.7(2) . . . 2_655 ?
B4 B3 B5 B4 -63.5(3) . . . 2_655 ?
B5 B3 B5 B4 -100.6(2) 2_655 . . 2_655 ?
C1 B3 B5 B2 -39.8(2) . . . . ?
B4 B3 B5 B2 -101.2(2) . . . . ?
B5 B3 B5 B2 -138.30(19) 2_655 . . . ?
C1 B3 B5 B3 61.1(2) . . . 2_655 ?
B2 B3 B5 B3 100.9(2) . . . 2_655 ?
B4 B3 B5 B3 -0.3(3) . . . 2_655 ?
B5 B3 B5 B3 -37.4(3) 2_655 . . 2_655 ?
C1 B3 B5 B5 98.51(19) . . . 2_655 ?
B2 B3 B5 B5 138.30(19) . . . 2_655 ?
B4 B3 B5 B5 37.12(16) . . . 2_655 ?
C1 B3 B5 S1 -152.4(2) . . . . ?
B2 B3 B5 S1 -112.6(2) . . . . ?
B4 B3 B5 S1 146.2(2) . . . . ?
B5 B3 B5 S1 109.08(16) 2_655 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
S1 H1A S1 1.11 2.88 3.6956(17) 130.4 2_655 yes

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2379108'
loop_
_audit_author_name
_audit_author_address
'Antal Udvardy'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_4                   
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cu1      --O1       .       12.9 s.u.
RESPONSE: There is no doubt on atom assignments and the high Hirshfeld test difference may resulted  from possible minor disordered mode.
;
# Added during the CSD deposition process: Thursday 22 August 2024 10:42 AM
# end Validation Reply Form

_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H30 B20 Cu N4 O2, 2(Cl)'
_chemical_formula_sum            'C4 H30 B20 Cl2 Cu N4 O2'
_chemical_formula_weight         516.96
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.9986(11)
_cell_length_b                   12.1898(10)
_cell_length_c                   6.7272(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.470(3)
_cell_angle_gamma                90
_cell_volume                     1264.41(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.721
_cell_measurement_theta_min      3.142
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.9121.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8764
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.741
_diffrn_reflns_theta_min         3.142
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Venture D8 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'INCOATEC I\mS 3.0'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1183
_reflns_number_total             1257
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.105
_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)+(0.0209P)²+1.0908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Cu1 \\sim O1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
3. Others
 Fixed Sof: H1C(0.5) H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5)
4.a Free rotating group:
 O1(H1C)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     geom
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.02543(14) Uani 1 4 d S T P . .
Cl1 Cl 0.500000 0.71550(5) 1.000000 0.0485(2) Uani 1 2 d S T P . .
O1 O 0.500000 0.7021(2) 0.500000 0.0739(7) Uani 1 2 d GS T P . .
H1C H 0.502596 0.742214 0.398518 0.111 Uiso 0.5 1 d G U P . .
N1 N 0.43100(12) 0.500000 0.2012(3) 0.0257(4) Uani 1 2 d S T P . .
H1A H 0.445036 0.559014 0.139200 0.031 Uiso 0.5 1 calc R U P . .
H1B H 0.445036 0.440986 0.139200 0.031 Uiso 0.5 1 calc R U P . .
N2 N 0.61380(13) 0.500000 0.4021(3) 0.0339(5) Uani 1 2 d S T P . .
H2A H 0.614648 0.440914 0.324941 0.041 Uiso 0.5 1 calc R U P . .
H2B H 0.614648 0.559086 0.324942 0.041 Uiso 0.5 1 calc R U P . .
B5 B 0.33572(17) 0.500000 0.1771(4) 0.0254(5) Uani 1 2 d S T P . .
B8 B 0.30747(18) 0.500000 0.4169(4) 0.0317(6) Uani 1 2 d S T P . .
B4 B 0.25457(13) 0.42801(18) -0.0075(3) 0.0350(4) Uani 1 1 d . . . . .
B6 B 0.28623(13) 0.61676(18) 0.2534(3) 0.0351(4) Uani 1 1 d . . . . .
C1 C 0.18053(12) 0.39321(19) 0.1235(3) 0.0437(5) Uani 1 1 d . . . . .
B3 B 0.1563(2) 0.500000 -0.0434(5) 0.0431(7) Uani 1 2 d S T P . .
B2 B 0.1280(2) 0.500000 0.1948(5) 0.0523(9) Uani 1 2 d S T P . .
B7 B 0.20728(14) 0.5720(2) 0.3787(4) 0.0483(6) Uani 1 1 d . . . . .
H4 H 0.2644(14) 0.376(2) -0.127(4) 0.058 Uiso 1 1 d . U . . .
H1 H 0.1506(16) 0.329(2) 0.083(4) 0.058 Uiso 1 1 d . U . . .
H6 H 0.3154(15) 0.695(2) 0.286(4) 0.058 Uiso 1 1 d . U . . .
H7 H 0.1857(15) 0.6278(19) 0.481(4) 0.058 Uiso 1 1 d . U . . .
H2 H 0.062(2) 0.500000 0.185(5) 0.058 Uiso 1 2 d S U P . .
H3 H 0.104(2) 0.500000 -0.179(5) 0.058 Uiso 1 2 d S U 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
Cu1 N1 2.0184(18) . ?
Cu1 N1 2.0185(18) 5_666 ?
Cu1 N2 2.095(2) 5_666 ?
Cu1 N2 2.095(2) . ?
O1 H1C 0.8499 . ?
O1 H1C 0.85(7) 2_656 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 B5 1.489(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 B8 1.500(3) 5_666 ?
B5 B8 1.788(4) . ?
B5 B4 1.771(3) . ?
B5 B4 1.771(3) 6_565 ?
B5 B6 1.770(3) . ?
B5 B6 1.770(3) 6_565 ?
B8 B6 1.775(3) . ?
B8 B6 1.775(3) 6_565 ?
B8 B7 1.785(3) . ?
B8 B7 1.785(3) 6_565 ?
B4 B4 1.755(4) 6_565 ?
B4 B6 1.778(3) 6_565 ?
B4 C1 1.708(3) . ?
B4 B3 1.760(3) . ?
B4 H4 1.07(2) . ?
B6 C1 1.688(3) 6_565 ?
B6 B7 1.781(3) . ?
B6 H6 1.05(2) . ?
C1 B3 1.695(3) . ?
C1 B2 1.686(3) . ?
C1 B7 1.708(3) 6_565 ?
C1 H1 0.92(2) . ?
B3 B2 1.777(5) . ?
B3 H3 1.06(3) . ?
B2 B7 1.752(4) . ?
B2 B7 1.752(4) 6_565 ?
B2 H2 1.04(3) . ?
B7 B7 1.755(6) 6_565 ?
B7 H7 1.08(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
N1 Cu1 N1 180.0 . 5_666 ?
N1 Cu1 N2 91.30(7) 5_666 . ?
N1 Cu1 N2 91.30(7) . 5_666 ?
N1 Cu1 N2 88.70(7) . . ?
N1 Cu1 N2 88.70(7) 5_666 5_666 ?
N2 Cu1 N2 180.0 . 5_666 ?
H1C O1 H1C 109.7 . 2_656 ?
Cu1 N1 H1A 109.1 . . ?
Cu1 N1 H1B 109.1 . . ?
H1A N1 H1B 107.9 . . ?
B5 N1 Cu1 112.38(14) . . ?
B5 N1 H1A 109.1 . . ?
B5 N1 H1B 109.1 . . ?
Cu1 N2 H2A 109.5 . . ?
Cu1 N2 H2B 109.5 . . ?
H2A N2 H2B 108.0 . . ?
B8 N2 Cu1 110.91(15) 5_666 . ?
B8 N2 H2A 109.5 5_666 . ?
B8 N2 H2B 109.5 5_666 . ?
N1 B5 B8 113.53(19) . . ?
N1 B5 B4 127.88(16) . 6_565 ?
N1 B5 B4 127.88(16) . . ?
N1 B5 B6 119.49(12) . . ?
N1 B5 B6 119.49(12) . 6_565 ?
B4 B5 B8 108.56(16) . . ?
B4 B5 B8 108.56(16) 6_565 . ?
B4 B5 B4 59.39(16) . 6_565 ?
B6 B5 B8 59.86(11) . . ?
B6 B5 B8 59.86(11) 6_565 . ?
B6 B5 B4 60.28(11) 6_565 . ?
B6 B5 B4 60.28(11) . 6_565 ?
B6 B5 B4 107.51(16) 6_565 6_565 ?
B6 B5 B4 107.51(16) . . ?
B6 B5 B6 107.0(2) 6_565 . ?
N2 B8 B5 111.9(2) 5_666 . ?
N2 B8 B6 118.90(12) 5_666 6_565 ?
N2 B8 B6 118.90(12) 5_666 . ?
N2 B8 B7 130.11(17) 5_666 6_565 ?
N2 B8 B7 130.11(17) 5_666 . ?
B6 B8 B5 59.57(11) 6_565 . ?
B6 B8 B5 59.57(11) . . ?
B6 B8 B6 106.6(2) 6_565 . ?
B6 B8 B7 106.79(18) 6_565 . ?
B6 B8 B7 106.79(18) . 6_565 ?
B6 B8 B7 60.03(12) . . ?
B6 B8 B7 60.03(12) 6_565 6_565 ?
B7 B8 B5 107.67(17) . . ?
B7 B8 B5 107.66(17) 6_565 . ?
B7 B8 B7 58.9(2) 6_565 . ?
B5 B4 B6 59.83(11) . 6_565 ?
B5 B4 H4 126.5(12) . . ?
B4 B4 B5 60.30(8) 6_565 . ?
B4 B4 B6 107.87(10) 6_565 6_565 ?
B4 B4 B3 60.10(8) 6_565 . ?
B4 B4 H4 126.4(13) 6_565 . ?
B6 B4 H4 120.0(13) 6_565 . ?
C1 B4 B5 103.92(15) . . ?
C1 B4 B4 104.38(11) . 6_565 ?
C1 B4 B6 57.88(11) . 6_565 ?
C1 B4 B3 58.49(13) . . ?
C1 B4 H4 120.2(12) . . ?
B3 B4 B5 108.05(15) . . ?
B3 B4 B6 107.28(17) . 6_565 ?
B3 B4 H4 119.9(13) . . ?
B5 B6 B8 60.57(13) . . ?
B5 B6 B4 59.89(12) . 6_565 ?
B5 B6 B7 108.63(16) . . ?
B5 B6 H6 125.3(13) . . ?
B8 B6 B4 108.82(15) . 6_565 ?
B8 B6 B7 60.25(14) . . ?
B8 B6 H6 126.2(13) . . ?
B4 B6 B7 108.78(15) 6_565 . ?
B4 B6 H6 118.5(13) 6_565 . ?
C1 B6 B5 104.82(15) 6_565 . ?
C1 B6 B8 105.23(17) 6_565 . ?
C1 B6 B4 58.99(12) 6_565 6_565 ?
C1 B6 B7 58.92(12) 6_565 . ?
C1 B6 H6 119.9(13) 6_565 . ?
B7 B6 H6 120.4(13) . . ?
B4 C1 H1 115.8(15) . . ?
B6 C1 B4 63.14(12) 6_565 . ?
B6 C1 B3 114.75(17) 6_565 . ?
B6 C1 B7 63.25(13) 6_565 6_565 ?
B6 C1 H1 117.5(15) 6_565 . ?
B3 C1 B4 62.29(15) . . ?
B3 C1 B7 115.26(18) . 6_565 ?
B3 C1 H1 116.6(15) . . ?
B2 C1 B4 114.93(17) . . ?
B2 C1 B6 114.48(18) . 6_565 ?
B2 C1 B3 63.40(17) . . ?
B2 C1 B7 62.16(17) . 6_565 ?
B2 C1 H1 118.9(15) . . ?
B7 C1 B4 115.76(15) 6_565 . ?
B7 C1 H1 118.7(15) 6_565 . ?
B4 B3 B4 59.81(17) . 6_565 ?
B4 B3 B2 108.02(19) . . ?
B4 B3 B2 108.02(19) 6_565 . ?
B4 B3 H3 126.4(14) 6_565 . ?
B4 B3 H3 126.4(14) . . ?
C1 B3 B4 59.23(12) 6_565 6_565 ?
C1 B3 B4 104.72(18) . 6_565 ?
C1 B3 B4 59.22(12) . . ?
C1 B3 B4 104.72(18) 6_565 . ?
C1 B3 C1 100.3(2) 6_565 . ?
C1 B3 B2 58.06(13) 6_565 . ?
C1 B3 B2 58.06(13) . . ?
C1 B3 H3 123.8(7) . . ?
C1 B3 H3 123.8(7) 6_565 . ?
B2 B3 H3 116.0(18) . . ?
C1 B2 C1 101.0(2) 6_565 . ?
C1 B2 B3 58.54(13) 6_565 . ?
C1 B2 B3 58.54(13) . . ?
C1 B2 B7 59.53(13) . 6_565 ?
C1 B2 B7 105.4(2) 6_565 6_565 ?
C1 B2 B7 105.4(2) . . ?
C1 B2 B7 59.53(13) 6_565 . ?
C1 B2 H2 123.8(7) 6_565 . ?
C1 B2 H2 123.8(7) . . ?
B3 B2 H2 116.1(19) . . ?
B7 B2 B3 109.05(19) 6_565 . ?
B7 B2 B3 109.05(19) . . ?
B7 B2 B7 60.1(2) . 6_565 ?
B7 B2 H2 125.2(15) . . ?
B7 B2 H2 125.2(15) 6_565 . ?
B8 B7 H7 129.9(13) . . ?
B6 B7 B8 59.72(11) . . ?
B6 B7 H7 119.5(12) . . ?
C1 B7 B8 103.98(16) 6_565 . ?
C1 B7 B6 57.83(12) 6_565 . ?
C1 B7 B2 58.31(14) 6_565 . ?
C1 B7 B7 104.38(12) 6_565 6_565 ?
C1 B7 H7 116.2(13) 6_565 . ?
B2 B7 B8 107.95(17) . . ?
B2 B7 B6 106.87(18) . . ?
B2 B7 B7 59.95(11) . 6_565 ?
B2 B7 H7 117.9(13) . . ?
B7 B7 B8 60.55(10) 6_565 . ?
B7 B7 B6 107.84(11) 6_565 . ?
B7 B7 H7 128.8(12) 6_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
Cu1 N1 B5 B8 0.000(0) . . . . ?
Cu1 N1 B5 B4 -141.12(15) . . . . ?
Cu1 N1 B5 B4 141.12(15) . . . 6_565 ?
Cu1 N1 B5 B6 -67.48(16) . . . 6_565 ?
Cu1 N1 B5 B6 67.48(16) . . . . ?
N1 B5 B8 N2 0.000(0) . . . 5_666 ?
N1 B5 B8 B6 111.60(10) . . . . ?
N1 B5 B8 B6 -111.60(10) . . . 6_565 ?
N1 B5 B8 B7 -148.93(12) . . . 6_565 ?
N1 B5 B8 B7 148.93(12) . . . . ?
N1 B5 B4 B4 -116.34(18) . . . 6_565 ?
N1 B5 B4 B6 105.91(16) . . . 6_565 ?
N1 B5 B4 C1 144.85(16) . . . . ?
N1 B5 B4 B3 -154.20(16) . . . . ?
N1 B5 B6 B8 -101.6(2) . . . . ?
N1 B5 B6 B4 119.3(2) . . . 6_565 ?
N1 B5 B6 C1 158.99(18) . . . 6_565 ?
N1 B5 B6 B7 -139.32(18) . . . . ?
N2 B8 B6 B5 99.8(2) 5_666 . . . ?
N2 B8 B6 B4 136.56(19) 5_666 . . 6_565 ?
N2 B8 B6 C1 -161.57(18) 5_666 . . 6_565 ?
N2 B8 B6 B7 -122.1(2) 5_666 . . . ?
N2 B8 B7 B6 104.10(18) 5_666 . . . ?
N2 B8 B7 C1 142.78(18) 5_666 . . 6_565 ?
N2 B8 B7 B2 -156.45(17) 5_666 . . . ?
N2 B8 B7 B7 -118.4(2) 5_666 . . 6_565 ?
B5 B8 B6 B4 36.80(15) . . . 6_565 ?
B5 B8 B6 C1 98.67(16) . . . 6_565 ?
B5 B8 B6 B7 138.16(17) . . . . ?
B5 B8 B7 B6 -37.13(12) . . . . ?
B5 B8 B7 C1 1.54(19) . . . 6_565 ?
B5 B8 B7 B2 62.31(19) . . . . ?
B5 B8 B7 B7 100.36(12) . . . 6_565 ?
B5 B4 C1 B6 -39.91(13) . . . 6_565 ?
B5 B4 C1 B3 102.86(15) . . . . ?
B5 B4 C1 B2 66.2(2) . . . . ?
B5 B4 C1 B7 -3.5(2) . . . 6_565 ?
B5 B4 B3 B4 37.95(17) . . . 6_565 ?
B5 B4 B3 C1 -2.2(2) . . . 6_565 ?
B5 B4 B3 C1 -95.57(16) . . . . ?
B5 B4 B3 B2 -62.83(16) . . . . ?
B5 B6 B7 B8 37.82(15) . . . . ?
B5 B6 B7 C1 -96.43(17) . . . 6_565 ?
B5 B6 B7 B2 -63.48(19) . . . . ?
B5 B6 B7 B7 -0.36(15) . . . 6_565 ?
B8 B5 B4 B4 101.04(11) . . . 6_565 ?
B8 B5 B4 B6 -36.72(12) . . . 6_565 ?
B8 B5 B4 C1 2.23(16) . . . . ?
B8 B5 B4 B3 63.18(17) . . . . ?
B8 B5 B6 B4 -139.05(17) . . . 6_565 ?
B8 B5 B6 C1 -99.36(18) . . . 6_565 ?
B8 B5 B6 B7 -37.67(16) . . . . ?
B8 B6 B7 C1 -134.25(17) . . . 6_565 ?
B8 B6 B7 B2 -101.30(18) . . . . ?
B8 B6 B7 B7 -38.18(11) . . . 6_565 ?
B4 B5 B8 N2 -148.49(10) 6_565 . . 5_666 ?
B4 B5 B8 N2 148.49(10) . . . 5_666 ?
B4 B5 B8 B6 -36.90(13) 6_565 . . . ?
B4 B5 B8 B6 36.90(13) . . . 6_565 ?
B4 B5 B8 B6 -99.91(15) . . . . ?
B4 B5 B8 B6 99.91(15) 6_565 . . 6_565 ?
B4 B5 B8 B7 -0.44(16) . . . 6_565 ?
B4 B5 B8 B7 0.44(16) 6_565 . . . ?
B4 B5 B8 B7 -62.57(14) . . . . ?
B4 B5 B8 B7 62.57(14) 6_565 . . 6_565 ?
B4 B5 B4 B6 -137.76(13) 6_565 . . 6_565 ?
B4 B5 B4 C1 -98.81(13) 6_565 . . . ?
B4 B5 B4 B3 -37.86(18) 6_565 . . . ?
B4 B5 B6 B8 139.05(17) 6_565 . . . ?
B4 B5 B6 B8 101.70(17) . . . . ?
B4 B5 B6 B4 -37.36(14) . . . 6_565 ?
B4 B5 B6 C1 2.3(2) . . . 6_565 ?
B4 B5 B6 C1 39.69(14) 6_565 . . 6_565 ?
B4 B5 B6 B7 101.38(16) 6_565 . . . ?
B4 B5 B6 B7 64.02(19) . . . . ?
B4 B4 C1 B6 -102.31(11) 6_565 . . 6_565 ?
B4 B4 C1 B3 40.46(11) 6_565 . . . ?
B4 B4 C1 B2 3.76(18) 6_565 . . . ?
B4 B4 C1 B7 -65.90(17) 6_565 . . 6_565 ?
B4 B4 B3 C1 -40.10(10) 6_565 . . 6_565 ?
B4 B4 B3 C1 -133.52(14) 6_565 . . . ?
B4 B4 B3 B2 -100.78(13) 6_565 . . . ?
B4 B6 B7 B8 101.43(16) 6_565 . . . ?
B4 B6 B7 C1 -32.82(15) 6_565 . . 6_565 ?
B4 B6 B7 B2 0.1(2) 6_565 . . . ?
B4 B6 B7 B7 63.25(13) 6_565 . . 6_565 ?
B4 C1 B3 B4 -40.39(15) . . . 6_565 ?
B4 C1 B3 C1 -101.06(18) . . . 6_565 ?
B4 C1 B3 B2 -142.70(18) . . . . ?
B4 C1 B2 C1 -5.7(3) . . . 6_565 ?
B4 C1 B2 B3 36.27(18) . . . . ?
B4 C1 B2 B7 -107.25(17) . . . 6_565 ?
B4 C1 B2 B7 -66.9(2) . . . . ?
B4 B3 B2 C1 96.43(17) . . . 6_565 ?
B4 B3 B2 C1 33.20(13) 6_565 . . 6_565 ?
B4 B3 B2 C1 -33.20(13) . . . . ?
B4 B3 B2 C1 -96.43(17) 6_565 . . . ?
B4 B3 B2 B7 -63.61(14) 6_565 . . 6_565 ?
B4 B3 B2 B7 0.37(18) 6_565 . . . ?
B4 B3 B2 B7 63.61(14) . . . . ?
B4 B3 B2 B7 -0.37(18) . . . 6_565 ?
B6 B5 B8 N2 -111.60(10) . . . 5_666 ?
B6 B5 B8 N2 111.60(10) 6_565 . . 5_666 ?
B6 B5 B8 B6 -136.8(2) 6_565 . . . ?
B6 B5 B8 B6 136.8(2) . . . 6_565 ?
B6 B5 B8 B7 99.47(17) . . . 6_565 ?
B6 B5 B8 B7 -37.34(14) 6_565 . . 6_565 ?
B6 B5 B8 B7 37.34(14) . . . . ?
B6 B5 B8 B7 -99.47(17) 6_565 . . . ?
B6 B5 B4 B4 137.76(12) 6_565 . . 6_565 ?
B6 B5 B4 B4 37.75(10) . . . 6_565 ?
B6 B5 B4 B6 -100.0(2) . . . 6_565 ?
B6 B5 B4 C1 38.95(14) 6_565 . . . ?
B6 B5 B4 C1 -61.06(18) . . . . ?
B6 B5 B4 B3 -0.1(2) . . . . ?
B6 B5 B4 B3 99.90(17) 6_565 . . . ?
B6 B5 B6 B8 38.25(17) 6_565 . . . ?
B6 B5 B6 B4 -100.80(17) 6_565 . . 6_565 ?
B6 B5 B6 C1 -61.1(2) 6_565 . . 6_565 ?
B6 B5 B6 B7 0.6(2) 6_565 . . . ?
B6 B8 B6 B5 -38.01(17) 6_565 . . . ?
B6 B8 B6 B4 -1.2(2) 6_565 . . 6_565 ?
B6 B8 B6 C1 60.7(2) 6_565 . . 6_565 ?
B6 B8 B6 B7 100.15(19) 6_565 . . . ?
B6 B8 B7 B6 -99.8(2) 6_565 . . . ?
B6 B8 B7 C1 -61.1(2) 6_565 . . 6_565 ?
B6 B8 B7 C1 38.67(15) . . . 6_565 ?
B6 B8 B7 B2 -0.4(2) 6_565 . . . ?
B6 B8 B7 B2 99.44(18) . . . . ?
B6 B8 B7 B7 37.69(9) 6_565 . . 6_565 ?
B6 B8 B7 B7 137.49(12) . . . 6_565 ?
B6 B4 C1 B3 142.77(17) 6_565 . . . ?
B6 B4 C1 B2 106.1(2) 6_565 . . . ?
B6 B4 C1 B7 36.41(18) 6_565 . . 6_565 ?
B6 B4 B3 B4 101.07(13) 6_565 . . 6_565 ?
B6 B4 B3 C1 -32.45(14) 6_565 . . . ?
B6 B4 B3 C1 60.96(19) 6_565 . . 6_565 ?
B6 B4 B3 B2 0.28(17) 6_565 . . . ?
B6 C1 B3 B4 36.46(16) 6_565 . . . ?
B6 C1 B3 B4 -3.9(2) 6_565 . . 6_565 ?
B6 C1 B3 C1 -64.6(2) 6_565 . . 6_565 ?
B6 C1 B3 B2 -106.2(2) 6_565 . . . ?
B6 C1 B2 C1 64.6(2) 6_565 . . 6_565 ?
B6 C1 B2 B3 106.65(19) 6_565 . . . ?
B6 C1 B2 B7 -36.88(16) 6_565 . . 6_565 ?
B6 C1 B2 B7 3.5(2) 6_565 . . . ?
C1 B4 B3 B4 133.52(14) . . . 6_565 ?
C1 B4 B3 C1 93.4(2) . . . 6_565 ?
C1 B4 B3 B2 32.74(13) . . . . ?
C1 B6 B7 B8 134.25(17) 6_565 . . . ?
C1 B6 B7 B2 32.95(14) 6_565 . . . ?
C1 B6 B7 B7 96.07(12) 6_565 . . 6_565 ?
C1 B3 B2 C1 -129.6(2) 6_565 . . . ?
C1 B3 B2 C1 129.6(2) . . . 6_565 ?
C1 B3 B2 B7 32.82(14) . . . 6_565 ?
C1 B3 B2 B7 96.81(19) . . . . ?
C1 B3 B2 B7 -32.82(14) 6_565 . . . ?
C1 B3 B2 B7 -96.81(19) 6_565 . . 6_565 ?
C1 B2 B7 B8 -1.7(2) . . . . ?
C1 B2 B7 B8 -95.65(17) 6_565 . . . ?
C1 B2 B7 B6 -32.75(15) 6_565 . . . ?
C1 B2 B7 B6 61.2(2) . . . . ?
C1 B2 B7 C1 93.9(2) . . . 6_565 ?
C1 B2 B7 B7 -133.97(15) 6_565 . . 6_565 ?
C1 B2 B7 B7 -40.05(11) . . . 6_565 ?
B3 B4 C1 B6 -142.77(17) . . . 6_565 ?
B3 B4 C1 B2 -36.70(19) . . . . ?
B3 B4 C1 B7 -106.4(2) . . . 6_565 ?
B3 C1 B2 C1 -42.01(19) . . . 6_565 ?
B3 C1 B2 B7 -143.52(18) . . . 6_565 ?
B3 C1 B2 B7 -103.2(2) . . . . ?
B3 B2 B7 B8 -63.21(19) . . . . ?
B3 B2 B7 B6 -0.3(2) . . . . ?
B3 B2 B7 C1 32.44(13) . . . 6_565 ?
B3 B2 B7 B7 -101.53(14) . . . 6_565 ?
B2 C1 B3 B4 102.30(19) . . . 6_565 ?
B2 C1 B3 B4 142.70(18) . . . . ?
B2 C1 B3 C1 41.63(18) . . . 6_565 ?
B7 B8 B6 B5 -100.97(17) 6_565 . . . ?
B7 B8 B6 B5 -138.16(17) . . . . ?
B7 B8 B6 B4 -64.2(2) 6_565 . . 6_565 ?
B7 B8 B6 B4 -101.36(17) . . . 6_565 ?
B7 B8 B6 C1 -2.3(2) 6_565 . . 6_565 ?
B7 B8 B6 C1 -39.48(15) . . . 6_565 ?
B7 B8 B6 B7 37.18(16) 6_565 . . . ?
B7 B8 B7 B6 -137.49(12) 6_565 . . . ?
B7 B8 B7 C1 -98.82(16) 6_565 . . 6_565 ?
B7 B8 B7 B2 -38.0(2) 6_565 . . . ?
B7 C1 B3 B4 66.8(2) 6_565 . . 6_565 ?
B7 C1 B3 B4 107.16(17) 6_565 . . . ?
B7 C1 B3 C1 6.1(3) 6_565 . . 6_565 ?
B7 C1 B3 B2 -35.54(18) 6_565 . . . ?
B7 C1 B2 C1 101.5(2) 6_565 . . 6_565 ?
B7 C1 B2 B3 143.52(18) 6_565 . . . ?
B7 C1 B2 B7 40.33(18) 6_565 . . . ?
B7 B2 B7 B8 38.3(2) 6_565 . . . ?
B7 B2 B7 B6 101.22(15) 6_565 . . . ?
B7 B2 B7 C1 133.97(15) 6_565 . . 6_565 ?

_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2333792'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2024-02-19 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
9,10-diamino-1,7-dicarba-closo-dodecaborane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H14 B10 N2'
_chemical_formula_sum            'C2 H14 B10 N2'
_chemical_formula_weight         174.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7966(6)
_cell_length_b                   6.9932(2)
_cell_length_c                   11.6138(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.493(7)
_cell_angle_gamma                90
_cell_volume                     1991.84(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    34070
_cell_measurement_theta_min      3.605
_cell_measurement_theta_max      71.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.382
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.977126
_exptl_absorpt_correction_T_max  0.991424
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37471
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.605
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1828
_reflns_number_gt                1732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
# Spek, A. L. (2009). Acta Cryst. D65, 148--155
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.9652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1828
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.42713(5) 0.7679(2) 0.15020(12) 0.0323(3) Uani 1 1 d . . . . .
H1A H 0.459433 0.835524 0.160688 0.039 Uiso 1 1 d R U . . .
H1B H 0.433953 0.657034 0.125518 0.039 Uiso 1 1 d R U . . .
N2 N 0.45963(5) 0.4662(2) 0.37743(12) 0.0334(4) Uani 1 1 d . . . . .
H2A H 0.477543 0.488497 0.315777 0.040 Uiso 0.5 1 calc R U P . .
H2B H 0.446639 0.344329 0.373687 0.040 Uiso 1 1 calc R U . . .
H2C H 0.482998 0.482378 0.444878 0.040 Uiso 0.5 1 calc R U P . .
C1 C 0.37176(6) 0.9392(2) 0.45148(14) 0.0292(4) Uani 1 1 d . . . . .
H1 H 0.379253 1.064029 0.512184 0.035 Uiso 1 1 calc R U . . .
C2 C 0.30325(6) 0.6915(2) 0.34557(13) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.260530 0.635044 0.329268 0.034 Uiso 1 1 calc R U . . .
B1 B 0.31136(7) 0.9303(3) 0.36312(16) 0.0306(4) Uani 1 1 d . . . . .
H1C H 0.277742 1.037740 0.361344 0.037 Uiso 1 1 calc R U . . .
B2 B 0.37197(7) 0.9818(3) 0.30641(16) 0.0293(4) Uani 1 1 d . . . . .
H2D H 0.378982 1.124521 0.267458 0.035 Uiso 1 1 calc R U . . .
B3 B 0.42525(7) 0.8518(3) 0.39197(15) 0.0277(4) Uani 1 1 d . . . . .
H3 H 0.467693 0.910516 0.409526 0.033 Uiso 1 1 calc R U . . .
B4 B 0.39747(7) 0.7222(3) 0.50054(15) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.421000 0.695341 0.589024 0.035 Uiso 1 1 calc R U . . .
B5 B 0.32712(7) 0.7699(3) 0.48118(16) 0.0300(4) Uani 1 1 d . . . . .
H5 H 0.303658 0.771958 0.556508 0.036 Uiso 1 1 calc R U . . .
B6 B 0.32544(7) 0.8148(3) 0.23554(15) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.300545 0.843836 0.148749 0.033 Uiso 1 1 calc R U . . .
B7 B 0.39744(7) 0.7668(2) 0.25040(15) 0.0261(4) Uani 1 1 d . . . . .
B8 B 0.41396(7) 0.6009(3) 0.37409(15) 0.0263(4) Uani 1 1 d . . . . .
B9 B 0.35126(7) 0.5542(3) 0.42876(16) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.343267 0.412577 0.468028 0.035 Uiso 1 1 calc R U . . .
B10 B 0.35079(7) 0.5827(3) 0.27584(15) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.342569 0.458834 0.214626 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B7 1.466(2) . ?
N1 H1A 0.9224 . ?
N1 H1B 0.8524 . ?
N2 B8 1.469(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 B1 1.687(2) . ?
C1 B5 1.691(2) . ?
C1 B3 1.697(2) . ?
C1 B4 1.711(2) . ?
C1 B2 1.712(2) . ?
C1 H1 1.1200 . ?
C2 B5 1.690(2) . ?
C2 B1 1.691(2) . ?
C2 B6 1.699(2) . ?
C2 B10 1.705(2) . ?
C2 B9 1.713(2) . ?
C2 H2 1.1200 . ?
B1 B2 1.765(3) . ?
B1 B6 1.767(3) . ?
B1 B5 1.770(3) . ?
B1 H1C 1.1200 . ?
B2 B6 1.758(2) . ?
B2 B3 1.781(2) . ?
B2 B7 1.790(2) . ?
B2 H2D 1.1200 . ?
B3 B4 1.773(3) . ?
B3 B8 1.784(2) . ?
B3 B7 1.788(2) . ?
B3 H3 1.1200 . ?
B4 B5 1.758(2) . ?
B4 B9 1.762(3) . ?
B4 B8 1.794(2) . ?
B4 H4 1.1200 . ?
B5 B9 1.764(3) . ?
B5 H5 1.1200 . ?
B6 B10 1.779(2) . ?
B6 B7 1.800(2) . ?
B6 H6 1.1200 . ?
B7 B10 1.784(2) . ?
B7 B8 1.845(2) . ?
B8 B9 1.794(2) . ?
B8 B10 1.801(2) . ?
B9 B10 1.785(2) . ?
B9 H9 1.1200 . ?
B10 H10 1.1200 . ?

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
B7 N1 H1A 115.2 . . ?
B7 N1 H1B 114.2 . . ?
H1A N1 H1B 107.4 . . ?
B8 N2 H2A 109.5 . . ?
B8 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
B8 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
B1 C1 B5 63.20(10) . . ?
B1 C1 B3 114.58(12) . . ?
B5 C1 B3 113.90(12) . . ?
B1 C1 B4 115.04(12) . . ?
B5 C1 B4 62.20(10) . . ?
B3 C1 B4 62.68(10) . . ?
B1 C1 B2 62.57(10) . . ?
B5 C1 B2 114.82(12) . . ?
B3 C1 B2 62.97(10) . . ?
B4 C1 B2 115.26(12) . . ?
B1 C1 H1 117.5 . . ?
B5 C1 H1 118.0 . . ?
B3 C1 H1 118.0 . . ?
B4 C1 H1 117.6 . . ?
B2 C1 H1 117.4 . . ?
B5 C2 B1 63.14(11) . . ?
B5 C2 B6 115.37(13) . . ?
B1 C2 B6 62.83(10) . . ?
B5 C2 B10 114.57(12) . . ?
B1 C2 B10 114.83(12) . . ?
B6 C2 B10 63.00(10) . . ?
B5 C2 B9 62.45(10) . . ?
B1 C2 B9 115.18(12) . . ?
B6 C2 B9 115.69(12) . . ?
B10 C2 B9 62.99(10) . . ?
B5 C2 H2 117.7 . . ?
B1 C2 H2 117.5 . . ?
B6 C2 H2 117.1 . . ?
B10 C2 H2 117.7 . . ?
B9 C2 H2 117.3 . . ?
C1 B1 C2 100.89(12) . . ?
C1 B1 B2 59.40(10) . . ?
C2 B1 B2 104.42(12) . . ?
C1 B1 B6 105.03(12) . . ?
C2 B1 B6 58.82(10) . . ?
B2 B1 B6 59.71(10) . . ?
C1 B1 B5 58.51(10) . . ?
C2 B1 B5 58.41(10) . . ?
B2 B1 B5 108.39(12) . . ?
B6 B1 B5 108.15(13) . . ?
C1 B1 H1C 125.3 . . ?
C2 B1 H1C 125.8 . . ?
B2 B1 H1C 121.9 . . ?
B6 B1 H1C 122.0 . . ?
B5 B1 H1C 121.2 . . ?
C1 B2 B6 104.36(12) . . ?
C1 B2 B1 58.04(10) . . ?
B6 B2 B1 60.20(10) . . ?
C1 B2 B3 58.12(9) . . ?
B6 B2 B3 107.69(12) . . ?
B1 B2 B3 106.87(12) . . ?
C1 B2 B7 105.32(12) . . ?
B6 B2 B7 60.96(10) . . ?
B1 B2 B7 109.26(12) . . ?
B3 B2 B7 60.10(10) . . ?
C1 B2 H2D 125.1 . . ?
B6 B2 H2D 122.2 . . ?
B1 B2 H2D 121.6 . . ?
B3 B2 H2D 122.3 . . ?
B7 B2 H2D 121.2 . . ?
C1 B3 B4 59.04(10) . . ?
C1 B3 B2 58.90(10) . . ?
B4 B3 B2 108.90(12) . . ?
C1 B3 B8 106.44(12) . . ?
B4 B3 B8 60.59(10) . . ?
B2 B3 B8 110.26(12) . . ?
C1 B3 B7 106.01(11) . . ?
B4 B3 B7 110.26(12) . . ?
B2 B3 B7 60.21(10) . . ?
B8 B3 B7 62.18(10) . . ?
C1 B3 H3 124.3 . . ?
B4 B3 H3 120.8 . . ?
B2 B3 H3 120.9 . . ?
B8 B3 H3 120.6 . . ?
B7 B3 H3 120.9 . . ?
C1 B4 B5 58.33(10) . . ?
C1 B4 B9 104.46(12) . . ?
B5 B4 B9 60.16(10) . . ?
C1 B4 B3 58.28(10) . . ?
B5 B4 B3 107.12(12) . . ?
B9 B4 B3 107.35(12) . . ?
C1 B4 B8 105.39(12) . . ?
B5 B4 B8 109.08(12) . . ?
B9 B4 B8 60.58(10) . . ?
B3 B4 B8 60.01(10) . . ?
C1 B4 H4 124.9 . . ?
B5 B4 H4 121.5 . . ?
B9 B4 H4 122.5 . . ?
B3 B4 H4 122.3 . . ?
B8 B4 H4 121.4 . . ?
C2 B5 C1 100.77(12) . . ?
C2 B5 B4 105.20(12) . . ?
C1 B5 B4 59.46(10) . . ?
C2 B5 B9 59.41(10) . . ?
C1 B5 B9 105.24(12) . . ?
B4 B5 B9 60.05(10) . . ?
C2 B5 B1 58.45(10) . . ?
C1 B5 B1 58.29(10) . . ?
B4 B5 B1 108.72(13) . . ?
B9 B5 B1 108.79(13) . . ?
C2 B5 H5 125.5 . . ?
C1 B5 H5 125.6 . . ?
B4 B5 H5 121.5 . . ?
B9 B5 H5 121.5 . . ?
B1 B5 H5 121.1 . . ?
C2 B6 B2 104.37(12) . . ?
C2 B6 B1 58.36(10) . . ?
B2 B6 B1 60.09(10) . . ?
C2 B6 B10 58.66(9) . . ?
B2 B6 B10 107.51(12) . . ?
B1 B6 B10 107.61(12) . . ?
C2 B6 B7 105.06(12) . . ?
B2 B6 B7 60.39(10) . . ?
B1 B6 B7 108.73(12) . . ?
B10 B6 B7 59.81(9) . . ?
C2 B6 H6 124.9 . . ?
B2 B6 H6 122.5 . . ?
B1 B6 H6 121.4 . . ?
B10 B6 H6 121.9 . . ?
B7 B6 H6 121.8 . . ?
N1 B7 B10 123.33(14) . . ?
N1 B7 B3 123.87(13) . . ?
B10 B7 B3 105.02(12) . . ?
N1 B7 B2 121.95(14) . . ?
B10 B7 B2 105.88(12) . . ?
B3 B7 B2 59.69(10) . . ?
N1 B7 B6 122.02(13) . . ?
B10 B7 B6 59.49(9) . . ?
B3 B7 B6 105.56(12) . . ?
B2 B7 B6 58.65(10) . . ?
N1 B7 B8 122.82(13) . . ?
B10 B7 B8 59.49(9) . . ?
B3 B7 B8 58.80(9) . . ?
B2 B7 B8 107.15(12) . . ?
B6 B7 B8 107.17(12) . . ?
N2 B8 B3 121.37(13) . . ?
N2 B8 B9 125.35(14) . . ?
B3 B8 B9 105.50(12) . . ?
N2 B8 B4 123.32(13) . . ?
B3 B8 B4 59.40(10) . . ?
B9 B8 B4 58.82(10) . . ?
N2 B8 B10 124.48(14) . . ?
B3 B8 B10 104.49(12) . . ?
B9 B8 B10 59.55(10) . . ?
B4 B8 B10 105.66(12) . . ?
N2 B8 B7 120.35(13) . . ?
B3 B8 B7 59.02(9) . . ?
B9 B8 B7 106.61(12) . . ?
B4 B8 B7 106.81(12) . . ?
B10 B8 B7 58.59(9) . . ?
C2 B9 B4 104.02(12) . . ?
C2 B9 B5 58.14(10) . . ?
B4 B9 B5 59.79(10) . . ?
C2 B9 B10 58.29(9) . . ?
B4 B9 B10 107.72(12) . . ?
B5 B9 B10 107.16(12) . . ?
C2 B9 B8 105.35(12) . . ?
B4 B9 B8 60.59(10) . . ?
B5 B9 B8 108.79(13) . . ?
B10 B9 B8 60.42(9) . . ?
C2 B9 H9 125.1 . . ?
B4 B9 H9 122.6 . . ?
B5 B9 H9 121.7 . . ?
B10 B9 H9 121.9 . . ?
B8 B9 H9 121.3 . . ?
C2 B10 B6 58.35(9) . . ?
C2 B10 B7 105.51(12) . . ?
B6 B10 B7 60.69(10) . . ?
C2 B10 B9 58.72(9) . . ?
B6 B10 B9 108.29(12) . . ?
B7 B10 B9 109.64(12) . . ?
C2 B10 B8 105.38(12) . . ?
B6 B10 B8 110.03(12) . . ?
B7 B10 B8 61.92(10) . . ?
B9 B10 B8 60.03(10) . . ?
C2 B10 H10 125.0 . . ?
B6 B10 H10 121.0 . . ?
B7 B10 H10 121.0 . . ?
B9 B10 H10 121.3 . . ?
B8 B10 H10 121.1 . . ?

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
B5 C1 B1 C2 -41.97(11) . . . . ?
B3 C1 B1 C2 63.59(16) . . . . ?
B4 C1 B1 C2 -6.33(17) . . . . ?
B2 C1 B1 C2 100.42(13) . . . . ?
B5 C1 B1 B2 -142.39(13) . . . . ?
B3 C1 B1 B2 -36.83(13) . . . . ?
B4 C1 B1 B2 -106.75(14) . . . . ?
B5 C1 B1 B6 -102.34(13) . . . . ?
B3 C1 B1 B6 3.21(18) . . . . ?
B4 C1 B1 B6 -66.70(16) . . . . ?
B2 C1 B1 B6 40.05(12) . . . . ?
B3 C1 B1 B5 105.55(14) . . . . ?
B4 C1 B1 B5 35.64(13) . . . . ?
B2 C1 B1 B5 142.39(13) . . . . ?
B5 C2 B1 C1 42.02(11) . . . . ?
B6 C2 B1 C1 -101.08(13) . . . . ?
B10 C2 B1 C1 -64.19(15) . . . . ?
B9 C2 B1 C1 6.20(17) . . . . ?
B5 C2 B1 B2 102.96(13) . . . . ?
B6 C2 B1 B2 -40.15(11) . . . . ?
B10 C2 B1 B2 -3.26(17) . . . . ?
B9 C2 B1 B2 67.14(16) . . . . ?
B5 C2 B1 B6 143.10(12) . . . . ?
B10 C2 B1 B6 36.89(12) . . . . ?
B9 C2 B1 B6 107.29(14) . . . . ?
B6 C2 B1 B5 -143.10(12) . . . . ?
B10 C2 B1 B5 -106.21(13) . . . . ?
B9 C2 B1 B5 -35.82(12) . . . . ?
B1 C1 B2 B6 -40.14(12) . . . . ?
B5 C1 B2 B6 -3.25(16) . . . . ?
B3 C1 B2 B6 102.13(13) . . . . ?
B4 C1 B2 B6 66.27(15) . . . . ?
B5 C1 B2 B1 36.88(13) . . . . ?
B3 C1 B2 B1 142.26(13) . . . . ?
B4 C1 B2 B1 106.40(14) . . . . ?
B1 C1 B2 B3 -142.26(13) . . . . ?
B5 C1 B2 B3 -105.38(14) . . . . ?
B4 C1 B2 B3 -35.86(12) . . . . ?
B1 C1 B2 B7 -103.43(13) . . . . ?
B5 C1 B2 B7 -66.55(15) . . . . ?
B3 C1 B2 B7 38.83(11) . . . . ?
B4 C1 B2 B7 2.98(17) . . . . ?
C2 B1 B2 C1 -94.28(13) . . . . ?
B6 B1 B2 C1 -133.98(13) . . . . ?
B5 B1 B2 C1 -33.26(12) . . . . ?
C1 B1 B2 B6 133.98(13) . . . . ?
C2 B1 B2 B6 39.70(11) . . . . ?
B5 B1 B2 B6 100.72(14) . . . . ?
C1 B1 B2 B3 32.89(11) . . . . ?
C2 B1 B2 B3 -61.38(15) . . . . ?
B6 B1 B2 B3 -101.08(13) . . . . ?
B5 B1 B2 B3 -0.37(16) . . . . ?
C1 B1 B2 B7 96.42(13) . . . . ?
C2 B1 B2 B7 2.14(16) . . . . ?
B6 B1 B2 B7 -37.56(12) . . . . ?
B5 B1 B2 B7 63.16(16) . . . . ?
B1 C1 B3 B4 -106.72(14) . . . . ?
B5 C1 B3 B4 -36.57(12) . . . . ?
B2 C1 B3 B4 -143.40(13) . . . . ?
B1 C1 B3 B2 36.68(13) . . . . ?
B5 C1 B3 B2 106.82(14) . . . . ?
B4 C1 B3 B2 143.40(13) . . . . ?
B1 C1 B3 B8 -67.43(16) . . . . ?
B5 C1 B3 B8 2.71(16) . . . . ?
B4 C1 B3 B8 39.29(11) . . . . ?
B2 C1 B3 B8 -104.11(13) . . . . ?
B1 C1 B3 B7 -2.37(17) . . . . ?
B5 C1 B3 B7 67.78(15) . . . . ?
B4 C1 B3 B7 104.35(13) . . . . ?
B2 C1 B3 B7 -39.04(11) . . . . ?
B6 B2 B3 C1 -96.22(13) . . . . ?
B1 B2 B3 C1 -32.86(11) . . . . ?
B7 B2 B3 C1 -135.76(13) . . . . ?
C1 B2 B3 B4 32.72(11) . . . . ?
B6 B2 B3 B4 -63.50(15) . . . . ?
B1 B2 B3 B4 -0.14(16) . . . . ?
B7 B2 B3 B4 -103.05(13) . . . . ?
C1 B2 B3 B8 97.45(13) . . . . ?
B6 B2 B3 B8 1.23(16) . . . . ?
B1 B2 B3 B8 64.59(15) . . . . ?
B7 B2 B3 B8 -38.31(12) . . . . ?
C1 B2 B3 B7 135.76(13) . . . . ?
B6 B2 B3 B7 39.54(11) . . . . ?
B1 B2 B3 B7 102.90(13) . . . . ?
B1 C1 B4 B5 -36.01(13) . . . . ?
B3 C1 B4 B5 -141.99(13) . . . . ?
B2 C1 B4 B5 -106.02(14) . . . . ?
B1 C1 B4 B9 4.28(17) . . . . ?
B5 C1 B4 B9 40.29(12) . . . . ?
B3 C1 B4 B9 -101.70(13) . . . . ?
B2 C1 B4 B9 -65.73(15) . . . . ?
B1 C1 B4 B3 105.98(14) . . . . ?
B5 C1 B4 B3 141.99(13) . . . . ?
B2 C1 B4 B3 35.97(12) . . . . ?
B1 C1 B4 B8 67.21(16) . . . . ?
B5 C1 B4 B8 103.22(13) . . . . ?
B3 C1 B4 B8 -38.77(11) . . . . ?
B2 C1 B4 B8 -2.80(17) . . . . ?
B2 B3 B4 C1 -32.66(11) . . . . ?
B8 B3 B4 C1 -135.80(12) . . . . ?
B7 B3 B4 C1 -96.98(13) . . . . ?
C1 B3 B4 B5 33.26(11) . . . . ?
B2 B3 B4 B5 0.60(16) . . . . ?
B8 B3 B4 B5 -102.54(13) . . . . ?
B7 B3 B4 B5 -63.72(15) . . . . ?
C1 B3 B4 B9 96.56(13) . . . . ?
B2 B3 B4 B9 63.90(15) . . . . ?
B8 B3 B4 B9 -39.24(11) . . . . ?
B7 B3 B4 B9 -0.41(16) . . . . ?
C1 B3 B4 B8 135.80(12) . . . . ?
B2 B3 B4 B8 103.14(13) . . . . ?
B7 B3 B4 B8 38.82(11) . . . . ?
B1 C2 B5 C1 -41.88(11) . . . . ?
B6 C2 B5 C1 -5.65(16) . . . . ?
B10 C2 B5 C1 64.74(15) . . . . ?
B9 C2 B5 C1 101.44(12) . . . . ?
B1 C2 B5 B4 -102.92(14) . . . . ?
B6 C2 B5 B4 -66.68(16) . . . . ?
B10 C2 B5 B4 3.70(17) . . . . ?
B9 C2 B5 B4 40.40(12) . . . . ?
B1 C2 B5 B9 -143.32(13) . . . . ?
B6 C2 B5 B9 -107.09(14) . . . . ?
B10 C2 B5 B9 -36.70(13) . . . . ?
B6 C2 B5 B1 36.24(12) . . . . ?
B10 C2 B5 B1 106.62(14) . . . . ?
B9 C2 B5 B1 143.32(13) . . . . ?
B1 C1 B5 C2 41.97(11) . . . . ?
B3 C1 B5 C2 -64.64(15) . . . . ?
B4 C1 B5 C2 -101.40(13) . . . . ?
B2 C1 B5 C2 5.33(16) . . . . ?
B1 C1 B5 B4 143.36(13) . . . . ?
B3 C1 B5 B4 36.76(12) . . . . ?
B2 C1 B5 B4 106.72(14) . . . . ?
B1 C1 B5 B9 102.95(13) . . . . ?
B3 C1 B5 B9 -3.66(17) . . . . ?
B4 C1 B5 B9 -40.42(11) . . . . ?
B2 C1 B5 B9 66.31(15) . . . . ?
B3 C1 B5 B1 -106.61(14) . . . . ?
B4 C1 B5 B1 -143.36(13) . . . . ?
B2 C1 B5 B1 -36.64(13) . . . . ?
C1 B4 B5 C2 93.70(13) . . . . ?
B9 B4 B5 C2 -40.08(12) . . . . ?
B3 B4 B5 C2 60.46(15) . . . . ?
B8 B4 B5 C2 -2.99(17) . . . . ?
B9 B4 B5 C1 -133.79(13) . . . . ?
B3 B4 B5 C1 -33.24(11) . . . . ?
B8 B4 B5 C1 -96.69(13) . . . . ?
C1 B4 B5 B9 133.79(13) . . . . ?
B3 B4 B5 B9 100.55(13) . . . . ?
B8 B4 B5 B9 37.10(12) . . . . ?
C1 B4 B5 B1 32.41(12) . . . . ?
B9 B4 B5 B1 -101.37(14) . . . . ?
B3 B4 B5 B1 -0.82(17) . . . . ?
B8 B4 B5 B1 -64.28(16) . . . . ?
C1 B1 B5 C2 -129.57(13) . . . . ?
B2 B1 B5 C2 -95.95(13) . . . . ?
B6 B1 B5 C2 -32.72(11) . . . . ?
C2 B1 B5 C1 129.57(13) . . . . ?
B2 B1 B5 C1 33.61(12) . . . . ?
B6 B1 B5 C1 96.85(13) . . . . ?
C1 B1 B5 B4 -32.87(12) . . . . ?
C2 B1 B5 B4 96.70(14) . . . . ?
B2 B1 B5 B4 0.75(17) . . . . ?
B6 B1 B5 B4 63.98(16) . . . . ?
C1 B1 B5 B9 -96.67(13) . . . . ?
C2 B1 B5 B9 32.90(12) . . . . ?
B2 B1 B5 B9 -63.06(16) . . . . ?
B6 B1 B5 B9 0.18(17) . . . . ?
B5 C2 B6 B2 3.96(16) . . . . ?
B1 C2 B6 B2 40.32(11) . . . . ?
B10 C2 B6 B2 -101.99(12) . . . . ?
B9 C2 B6 B2 -66.16(16) . . . . ?
B5 C2 B6 B1 -36.35(12) . . . . ?
B10 C2 B6 B1 -142.31(12) . . . . ?
B9 C2 B6 B1 -106.48(14) . . . . ?
B5 C2 B6 B10 105.95(14) . . . . ?
B1 C2 B6 B10 142.31(12) . . . . ?
B9 C2 B6 B10 35.82(13) . . . . ?
B5 C2 B6 B7 66.63(16) . . . . ?
B1 C2 B6 B7 102.98(13) . . . . ?
B10 C2 B6 B7 -39.32(11) . . . . ?
B9 C2 B6 B7 -3.50(17) . . . . ?
C1 B2 B6 C2 -0.39(15) . . . . ?
B1 B2 B6 C2 -39.46(11) . . . . ?
B3 B2 B6 C2 60.23(14) . . . . ?
B7 B2 B6 C2 99.38(12) . . . . ?
C1 B2 B6 B1 39.07(11) . . . . ?
B3 B2 B6 B1 99.69(13) . . . . ?
B7 B2 B6 B1 138.84(13) . . . . ?
C1 B2 B6 B10 -61.56(14) . . . . ?
B1 B2 B6 B10 -100.62(13) . . . . ?
B3 B2 B6 B10 -0.93(16) . . . . ?
B7 B2 B6 B10 38.21(11) . . . . ?
C1 B2 B6 B7 -99.77(12) . . . . ?
B1 B2 B6 B7 -138.84(13) . . . . ?
B3 B2 B6 B7 -39.15(11) . . . . ?
C1 B1 B6 C2 93.80(13) . . . . ?
B2 B1 B6 C2 133.69(12) . . . . ?
B5 B1 B6 C2 32.56(11) . . . . ?
C1 B1 B6 B2 -39.89(12) . . . . ?
C2 B1 B6 B2 -133.69(12) . . . . ?
B5 B1 B6 B2 -101.13(13) . . . . ?
C1 B1 B6 B10 60.57(15) . . . . ?
C2 B1 B6 B10 -33.22(11) . . . . ?
B2 B1 B6 B10 100.47(13) . . . . ?
B5 B1 B6 B10 -0.66(16) . . . . ?
C1 B1 B6 B7 -2.72(16) . . . . ?
C2 B1 B6 B7 -96.51(13) . . . . ?
B2 B1 B6 B7 37.17(12) . . . . ?
B5 B1 B6 B7 -63.95(16) . . . . ?
C1 B3 B7 N1 148.65(15) . . . . ?
B4 B3 B7 N1 -149.03(15) . . . . ?
B2 B3 B7 N1 110.23(17) . . . . ?
B8 B3 B7 N1 -110.89(16) . . . . ?
C1 B3 B7 B10 -61.44(14) . . . . ?
B4 B3 B7 B10 0.88(15) . . . . ?
B2 B3 B7 B10 -99.87(12) . . . . ?
B8 B3 B7 B10 39.02(11) . . . . ?
C1 B3 B7 B2 38.43(11) . . . . ?
B4 B3 B7 B2 100.75(13) . . . . ?
B8 B3 B7 B2 138.88(13) . . . . ?
C1 B3 B7 B6 0.47(15) . . . . ?
B4 B3 B7 B6 62.79(15) . . . . ?
B2 B3 B7 B6 -37.96(11) . . . . ?
B8 B3 B7 B6 100.93(13) . . . . ?
C1 B3 B7 B8 -100.46(13) . . . . ?
B4 B3 B7 B8 -38.14(11) . . . . ?
B2 B3 B7 B8 -138.88(13) . . . . ?
C1 B2 B7 N1 -151.24(14) . . . . ?
B6 B2 B7 N1 110.59(16) . . . . ?
B1 B2 B7 N1 147.82(14) . . . . ?
B3 B2 B7 N1 -113.34(16) . . . . ?
C1 B2 B7 B10 60.48(14) . . . . ?
B6 B2 B7 B10 -37.69(11) . . . . ?
B1 B2 B7 B10 -0.46(16) . . . . ?
B3 B2 B7 B10 98.38(13) . . . . ?
C1 B2 B7 B3 -37.90(11) . . . . ?
B6 B2 B7 B3 -136.07(13) . . . . ?
B1 B2 B7 B3 -98.84(13) . . . . ?
C1 B2 B7 B6 98.17(13) . . . . ?
B1 B2 B7 B6 37.23(12) . . . . ?
B3 B2 B7 B6 136.07(13) . . . . ?
C1 B2 B7 B8 -1.84(15) . . . . ?
B6 B2 B7 B8 -100.01(13) . . . . ?
B1 B2 B7 B8 -62.78(15) . . . . ?
B3 B2 B7 B8 36.06(11) . . . . ?
C2 B6 B7 N1 151.33(14) . . . . ?
B2 B6 B7 N1 -110.47(17) . . . . ?
B1 B6 B7 N1 -147.52(15) . . . . ?
B10 B6 B7 N1 112.56(17) . . . . ?
C2 B6 B7 B10 38.76(11) . . . . ?
B2 B6 B7 B10 136.96(13) . . . . ?
B1 B6 B7 B10 99.92(14) . . . . ?
C2 B6 B7 B3 -59.75(14) . . . . ?
B2 B6 B7 B3 38.44(11) . . . . ?
B1 B6 B7 B3 1.40(16) . . . . ?
B10 B6 B7 B3 -98.52(13) . . . . ?
C2 B6 B7 B2 -98.20(13) . . . . ?
B1 B6 B7 B2 -37.04(12) . . . . ?
B10 B6 B7 B2 -136.96(13) . . . . ?
C2 B6 B7 B8 1.77(15) . . . . ?
B2 B6 B7 B8 99.97(13) . . . . ?
B1 B6 B7 B8 62.93(15) . . . . ?
B10 B6 B7 B8 -36.99(11) . . . . ?
C1 B3 B8 N2 -151.32(14) . . . . ?
B4 B3 B8 N2 -112.76(16) . . . . ?
B2 B3 B8 N2 146.39(14) . . . . ?
B7 B3 B8 N2 108.92(16) . . . . ?
C1 B3 B8 B9 -0.58(15) . . . . ?
B4 B3 B8 B9 37.98(11) . . . . ?
B2 B3 B8 B9 -62.86(15) . . . . ?
B7 B3 B8 B9 -100.33(12) . . . . ?
C1 B3 B8 B4 -38.56(11) . . . . ?
B2 B3 B8 B4 -100.85(13) . . . . ?
B7 B3 B8 B4 -138.32(12) . . . . ?
C1 B3 B8 B10 61.29(14) . . . . ?
B4 B3 B8 B10 99.85(12) . . . . ?
B2 B3 B8 B10 -1.00(16) . . . . ?
B7 B3 B8 B10 -38.47(11) . . . . ?
C1 B3 B8 B7 99.76(12) . . . . ?
B4 B3 B8 B7 138.32(12) . . . . ?
B2 B3 B8 B7 37.47(12) . . . . ?
C1 B4 B8 N2 147.53(15) . . . . ?
B5 B4 B8 N2 -151.22(15) . . . . ?
B9 B4 B8 N2 -114.31(17) . . . . ?
B3 B4 B8 N2 109.57(17) . . . . ?
C1 B4 B8 B3 37.95(11) . . . . ?
B5 B4 B8 B3 99.21(14) . . . . ?
B9 B4 B8 B3 136.12(12) . . . . ?
C1 B4 B8 B9 -98.17(13) . . . . ?
B5 B4 B8 B9 -36.92(12) . . . . ?
B3 B4 B8 B9 -136.12(12) . . . . ?
C1 B4 B8 B10 -59.87(14) . . . . ?
B5 B4 B8 B10 1.38(16) . . . . ?
B9 B4 B8 B10 38.30(11) . . . . ?
B3 B4 B8 B10 -97.82(13) . . . . ?
C1 B4 B8 B7 1.40(15) . . . . ?
B5 B4 B8 B7 62.65(15) . . . . ?
B9 B4 B8 B7 99.57(13) . . . . ?
B3 B4 B8 B7 -36.56(11) . . . . ?
N1 B7 B8 N2 2.0(2) . . . . ?
B10 B7 B8 N2 114.27(16) . . . . ?
B3 B7 B8 N2 -110.61(16) . . . . ?
B2 B7 B8 N2 -147.06(14) . . . . ?
B6 B7 B8 N2 151.27(14) . . . . ?
N1 B7 B8 B3 112.63(16) . . . . ?
B10 B7 B8 B3 -135.11(13) . . . . ?
B2 B7 B8 B3 -36.45(11) . . . . ?
B6 B7 B8 B3 -98.12(13) . . . . ?
N1 B7 B8 B9 -148.96(15) . . . . ?
B10 B7 B8 B9 -36.70(11) . . . . ?
B3 B7 B8 B9 98.41(13) . . . . ?
B2 B7 B8 B9 61.97(14) . . . . ?
B6 B7 B8 B9 0.30(15) . . . . ?
N1 B7 B8 B4 149.35(14) . . . . ?
B10 B7 B8 B4 -98.39(13) . . . . ?
B3 B7 B8 B4 36.72(11) . . . . ?
B2 B7 B8 B4 0.27(15) . . . . ?
B6 B7 B8 B4 -61.39(14) . . . . ?
N1 B7 B8 B10 -112.26(17) . . . . ?
B3 B7 B8 B10 135.11(13) . . . . ?
B2 B7 B8 B10 98.66(13) . . . . ?
B6 B7 B8 B10 36.99(11) . . . . ?
B5 C2 B9 B4 -40.01(11) . . . . ?
B1 C2 B9 B4 -3.94(17) . . . . ?
B6 C2 B9 B4 66.56(16) . . . . ?
B10 C2 B9 B4 102.39(13) . . . . ?
B1 C2 B9 B5 36.07(13) . . . . ?
B6 C2 B9 B5 106.57(14) . . . . ?
B10 C2 B9 B5 142.40(13) . . . . ?
B5 C2 B9 B10 -142.40(13) . . . . ?
B1 C2 B9 B10 -106.33(14) . . . . ?
B6 C2 B9 B10 -35.83(13) . . . . ?
B5 C2 B9 B8 -102.87(13) . . . . ?
B1 C2 B9 B8 -66.80(16) . . . . ?
B6 C2 B9 B8 3.70(17) . . . . ?
B10 C2 B9 B8 39.53(11) . . . . ?
C1 B4 B9 C2 -0.19(15) . . . . ?
B5 B4 B9 C2 39.20(11) . . . . ?
B3 B4 B9 C2 -60.96(14) . . . . ?
B8 B4 B9 C2 -99.93(12) . . . . ?
C1 B4 B9 B5 -39.39(11) . . . . ?
B3 B4 B9 B5 -100.15(13) . . . . ?
B8 B4 B9 B5 -139.13(13) . . . . ?
C1 B4 B9 B10 60.54(15) . . . . ?
B5 B4 B9 B10 99.92(13) . . . . ?
B3 B4 B9 B10 -0.23(16) . . . . ?
B8 B4 B9 B10 -39.20(11) . . . . ?
C1 B4 B9 B8 99.74(13) . . . . ?
B5 B4 B9 B8 139.13(13) . . . . ?
B3 B4 B9 B8 38.97(11) . . . . ?
C1 B5 B9 C2 -93.66(13) . . . . ?
B4 B5 B9 C2 -133.79(13) . . . . ?
B1 B5 B9 C2 -32.53(12) . . . . ?
C2 B5 B9 B4 133.79(13) . . . . ?
C1 B5 B9 B4 40.12(11) . . . . ?
B1 B5 B9 B4 101.26(14) . . . . ?
C2 B5 B9 B10 32.90(11) . . . . ?
C1 B5 B9 B10 -60.76(15) . . . . ?
B4 B5 B9 B10 -100.89(13) . . . . ?
B1 B5 B9 B10 0.38(16) . . . . ?
C2 B5 B9 B8 96.76(13) . . . . ?
C1 B5 B9 B8 3.10(16) . . . . ?
B4 B5 B9 B8 -37.03(12) . . . . ?
B1 B5 B9 B8 64.23(15) . . . . ?
N2 B8 B9 C2 -151.34(15) . . . . ?
B3 B8 B9 C2 59.43(15) . . . . ?
B4 B8 B9 C2 97.68(13) . . . . ?
B10 B8 B9 C2 -38.50(11) . . . . ?
B7 B8 B9 C2 -2.23(15) . . . . ?
N2 B8 B9 B4 110.98(17) . . . . ?
B3 B8 B9 B4 -38.25(11) . . . . ?
B10 B8 B9 B4 -136.19(13) . . . . ?
B7 B8 B9 B4 -99.92(13) . . . . ?
N2 B8 B9 B5 147.66(15) . . . . ?
B3 B8 B9 B5 -1.57(16) . . . . ?
B4 B8 B9 B5 36.68(12) . . . . ?
B10 B8 B9 B5 -99.51(13) . . . . ?
B7 B8 B9 B5 -63.23(15) . . . . ?
N2 B8 B9 B10 -112.84(17) . . . . ?
B3 B8 B9 B10 97.94(13) . . . . ?
B4 B8 B9 B10 136.19(13) . . . . ?
B7 B8 B9 B10 36.27(11) . . . . ?
B5 C2 B10 B6 -107.20(14) . . . . ?
B1 C2 B10 B6 -36.82(12) . . . . ?
B9 C2 B10 B6 -143.70(13) . . . . ?
B5 C2 B10 B7 -67.36(16) . . . . ?
B1 C2 B10 B7 3.01(17) . . . . ?
B6 C2 B10 B7 39.84(11) . . . . ?
B9 C2 B10 B7 -103.86(13) . . . . ?
B5 C2 B10 B9 36.50(13) . . . . ?
B1 C2 B10 B9 106.88(14) . . . . ?
B6 C2 B10 B9 143.70(13) . . . . ?
B5 C2 B10 B8 -2.85(17) . . . . ?
B1 C2 B10 B8 67.52(16) . . . . ?
B6 C2 B10 B8 104.35(13) . . . . ?
B9 C2 B10 B8 -39.35(11) . . . . ?
B2 B6 B10 C2 96.46(13) . . . . ?
B1 B6 B10 C2 33.10(11) . . . . ?
B7 B6 B10 C2 134.94(12) . . . . ?
C2 B6 B10 B7 -134.94(12) . . . . ?
B2 B6 B10 B7 -38.48(12) . . . . ?
B1 B6 B10 B7 -101.83(13) . . . . ?
C2 B6 B10 B9 -32.20(11) . . . . ?
B2 B6 B10 B9 64.25(15) . . . . ?
B1 B6 B10 B9 0.90(16) . . . . ?
B7 B6 B10 B9 102.73(13) . . . . ?
C2 B6 B10 B8 -96.13(13) . . . . ?
B2 B6 B10 B8 0.32(16) . . . . ?
B1 B6 B10 B8 -63.03(15) . . . . ?
B7 B6 B10 B8 38.80(12) . . . . ?
N1 B7 B10 C2 -149.14(14) . . . . ?
B3 B7 B10 C2 60.75(14) . . . . ?
B2 B7 B10 C2 -1.41(15) . . . . ?
B6 B7 B10 C2 -38.71(11) . . . . ?
B8 B7 B10 C2 99.43(12) . . . . ?
N1 B7 B10 B6 -110.43(16) . . . . ?
B3 B7 B10 B6 99.46(12) . . . . ?
B2 B7 B10 B6 37.30(11) . . . . ?
B8 B7 B10 B6 138.14(12) . . . . ?
N1 B7 B10 B9 149.09(14) . . . . ?
B3 B7 B10 B9 -1.02(15) . . . . ?
B2 B7 B10 B9 -63.18(15) . . . . ?
B6 B7 B10 B9 -100.48(13) . . . . ?
B8 B7 B10 B9 37.66(11) . . . . ?
N1 B7 B10 B8 111.43(16) . . . . ?
B3 B7 B10 B8 -38.68(11) . . . . ?
B2 B7 B10 B8 -100.84(13) . . . . ?
B6 B7 B10 B8 -138.14(12) . . . . ?
B4 B9 B10 C2 -95.83(13) . . . . ?
B5 B9 B10 C2 -32.84(11) . . . . ?
B8 B9 B10 C2 -135.11(13) . . . . ?
C2 B9 B10 B6 32.06(11) . . . . ?
B4 B9 B10 B6 -63.77(15) . . . . ?
B5 B9 B10 B6 -0.79(15) . . . . ?
B8 B9 B10 B6 -103.05(13) . . . . ?
C2 B9 B10 B7 96.63(13) . . . . ?
B4 B9 B10 B7 0.80(16) . . . . ?
B5 B9 B10 B7 63.78(15) . . . . ?
B8 B9 B10 B7 -38.48(12) . . . . ?
C2 B9 B10 B8 135.11(13) . . . . ?
B4 B9 B10 B8 39.28(11) . . . . ?
B5 B9 B10 B8 102.27(13) . . . . ?
N2 B8 B10 C2 152.96(15) . . . . ?
B3 B8 B10 C2 -60.97(14) . . . . ?
B9 B8 B10 C2 38.73(11) . . . . ?
B4 B8 B10 C2 0.76(15) . . . . ?
B7 B8 B10 C2 -99.65(13) . . . . ?
N2 B8 B10 B6 -145.66(15) . . . . ?
B3 B8 B10 B6 0.41(16) . . . . ?
B9 B8 B10 B6 100.10(13) . . . . ?
B4 B8 B10 B6 62.14(15) . . . . ?
B7 B8 B10 B6 -38.27(11) . . . . ?
N2 B8 B10 B7 -107.39(17) . . . . ?
B3 B8 B10 B7 38.68(11) . . . . ?
B9 B8 B10 B7 138.37(13) . . . . ?
B4 B8 B10 B7 100.41(13) . . . . ?
N2 B8 B10 B9 114.24(18) . . . . ?
B3 B8 B10 B9 -99.69(13) . . . . ?
B4 B8 B10 B9 -37.96(11) . . . . ?
B7 B8 B10 B9 -138.37(13) . . . . ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2333791'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2024-02-19 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
9,12-dimercapto-1,2-dicarba-closo-dodecaborane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H12 B10 S2'
_chemical_formula_sum            'C2 H12 B10 S2'
_chemical_formula_weight         208.34

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   7.3227(6)
_cell_length_b                   13.3818(10)
_cell_length_c                   11.5551(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.383(6)
_cell_angle_gamma                90
_cell_volume                     1132.27(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    39031
_cell_measurement_theta_min      3.045
_cell_measurement_theta_max      27.475

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.410
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.987689
_exptl_absorpt_correction_T_max  0.997209
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            43625
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2062
_reflns_number_gt                1982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
PLATON (Spek, 2009)
Olex2 1.3 (Dolomanov et al., 2009)
# Spek, A. L. (2009). Acta Cryst. D65, 148--155
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.7198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2062
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11205(9) 0.56038(5) 0.89313(6) 0.0277(2) Uani 1 1 d . . . . .
H1 H -0.015607 0.560628 0.838033 0.036 Uiso 1 1 d R U . . .
S2 S 0.58804(10) 0.47480(5) 0.83480(6) 0.0361(2) Uani 1 1 d . . . . .
H2 H 0.579174 0.503482 0.924698 0.047 Uiso 1 1 d R U . . .
C1 C 0.3299(4) 0.7942(2) 0.6593(3) 0.0383(7) Uani 1 1 d . . . . .
H1A H 0.274890 0.864519 0.619628 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5395(4) 0.7598(2) 0.6378(3) 0.0394(7) Uani 1 1 d . . . . .
H2A H 0.632747 0.805866 0.582919 0.047 Uiso 1 1 calc R U . . .
B1 B 0.4847(5) 0.8072(2) 0.7703(3) 0.0387(8) Uani 1 1 d . . . . .
H1B H 0.535339 0.879955 0.806138 0.046 Uiso 1 1 calc R U . . .
B2 B 0.2589(4) 0.7638(2) 0.7931(3) 0.0324(7) Uani 1 1 d . . . . .
H2B H 0.159352 0.808203 0.845356 0.039 Uiso 1 1 calc R U . . .
B3 B 0.1871(4) 0.6951(2) 0.6689(3) 0.0329(7) Uani 1 1 d . . . . .
H3 H 0.040902 0.694139 0.639817 0.039 Uiso 1 1 calc R U . . .
B4 B 0.3684(5) 0.6958(3) 0.5683(3) 0.0385(8) Uani 1 1 d . . . . .
H4 H 0.343045 0.696188 0.472584 0.046 Uiso 1 1 calc R U . . .
B5 B 0.6288(4) 0.7020(2) 0.7556(3) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.775742 0.704999 0.782978 0.038 Uiso 1 1 calc R U . . .
B6 B 0.4477(4) 0.7010(2) 0.8566(3) 0.0270(6) Uani 1 1 d . . . . .
H6 H 0.473355 0.702517 0.952225 0.032 Uiso 1 1 calc R U . . .
B7 B 0.2638(4) 0.6312(2) 0.7947(2) 0.0224(6) Uani 1 1 d . . . . .
B8 B 0.3333(4) 0.5891(2) 0.6548(2) 0.0279(6) Uani 1 1 d . . . . .
H8 H 0.283921 0.516816 0.617005 0.033 Uiso 1 1 calc R U . . .
B9 B 0.5595(5) 0.6334(3) 0.6309(3) 0.0340(7) Uani 1 1 d . . . . .
H9 H 0.660422 0.591959 0.576555 0.041 Uiso 1 1 calc R U . . .
B10 B 0.4944(4) 0.5921(2) 0.7714(2) 0.0234(6) Uani 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
S1 B7 1.856(3) . ?
S1 H1 1.1275 . ?
S2 B10 1.861(3) . ?
S2 H2 1.1097 . ?
C1 C2 1.623(4) . ?
C1 B2 1.684(4) . ?
C1 B3 1.694(4) . ?
C1 B4 1.711(5) . ?
C1 B1 1.715(5) . ?
C1 H1A 1.1200 . ?
C2 B5 1.693(4) . ?
C2 B9 1.700(5) . ?
C2 B1 1.707(5) . ?
C2 B4 1.714(5) . ?
C2 H2A 1.1200 . ?
B1 B6 1.758(4) . ?
B1 B5 1.769(5) . ?
B1 B2 1.774(5) . ?
B1 H1B 1.1200 . ?
B2 B6 1.773(4) . ?
B2 B7 1.775(4) . ?
B2 B3 1.781(5) . ?
B2 H2B 1.1200 . ?
B3 B4 1.771(4) . ?
B3 B7 1.773(4) . ?
B3 B8 1.785(4) . ?
B3 H3 1.1200 . ?
B4 B8 1.763(4) . ?
B4 B9 1.779(5) . ?
B4 H4 1.1200 . ?
B5 B6 1.773(4) . ?
B5 B9 1.780(5) . ?
B5 B10 1.780(4) . ?
B5 H5 1.1200 . ?
B6 B7 1.784(4) . ?
B6 B10 1.793(4) . ?
B6 H6 1.1200 . ?
B7 B8 1.789(4) . ?
B7 B10 1.789(4) . ?
B8 B9 1.782(4) . ?
B8 B10 1.785(4) . ?
B8 H8 1.1200 . ?
B9 B10 1.783(4) . ?
B9 H9 1.1200 . ?

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
B7 S1 H1 98.6 . . ?
B10 S2 H2 93.0 . . ?
C2 C1 B2 111.7(2) . . ?
C2 C1 B3 111.9(2) . . ?
B2 C1 B3 63.64(18) . . ?
C2 C1 B4 61.80(19) . . ?
B2 C1 B4 115.6(2) . . ?
B3 C1 B4 62.70(19) . . ?
C2 C1 B1 61.43(19) . . ?
B2 C1 B1 62.92(19) . . ?
B3 C1 B1 115.8(2) . . ?
B4 C1 B1 115.3(2) . . ?
C2 C1 H1A 120.9 . . ?
B2 C1 H1A 117.8 . . ?
B3 C1 H1A 117.7 . . ?
B4 C1 H1A 117.1 . . ?
B1 C1 H1A 117.1 . . ?
C1 C2 B5 111.6(2) . . ?
C1 C2 B9 111.8(2) . . ?
B5 C2 B9 63.25(18) . . ?
C1 C2 B1 61.94(19) . . ?
B5 C2 B1 62.69(19) . . ?
B9 C2 B1 115.6(2) . . ?
C1 C2 B4 61.61(19) . . ?
B5 C2 B4 115.2(2) . . ?
B9 C2 B4 62.8(2) . . ?
B1 C2 B4 115.5(2) . . ?
C1 C2 H2A 120.8 . . ?
B5 C2 H2A 118.2 . . ?
B9 C2 H2A 117.9 . . ?
B1 C2 H2A 116.8 . . ?
B4 C2 H2A 117.1 . . ?
C2 B1 C1 56.64(18) . . ?
C2 B1 B6 104.3(2) . . ?
C1 B1 B6 103.8(2) . . ?
C2 B1 B5 58.28(18) . . ?
C1 B1 B5 103.9(2) . . ?
B6 B1 B5 60.35(17) . . ?
C2 B1 B2 103.7(2) . . ?
C1 B1 B2 57.68(18) . . ?
B6 B1 B2 60.25(17) . . ?
B5 B1 B2 108.1(2) . . ?
C2 B1 H1B 125.1 . . ?
C1 B1 H1B 125.5 . . ?
B6 B1 H1B 123.0 . . ?
B5 B1 H1B 122.1 . . ?
B2 B1 H1B 122.4 . . ?
C1 B2 B6 104.5(2) . . ?
C1 B2 B1 59.39(18) . . ?
B6 B2 B1 59.44(17) . . ?
C1 B2 B7 104.2(2) . . ?
B6 B2 B7 60.39(16) . . ?
B1 B2 B7 108.0(2) . . ?
C1 B2 B3 58.45(18) . . ?
B6 B2 B3 108.3(2) . . ?
B1 B2 B3 108.7(2) . . ?
B7 B2 B3 59.83(17) . . ?
C1 B2 H2B 125.0 . . ?
B6 B2 H2B 122.4 . . ?
B1 B2 H2B 121.1 . . ?
B7 B2 H2B 122.5 . . ?
B3 B2 H2B 121.3 . . ?
C1 B3 B4 59.12(19) . . ?
C1 B3 B7 103.8(2) . . ?
B4 B3 B7 107.8(2) . . ?
C1 B3 B2 57.92(17) . . ?
B4 B3 B2 107.9(2) . . ?
B7 B3 B2 59.94(16) . . ?
C1 B3 B8 104.2(2) . . ?
B4 B3 B8 59.43(18) . . ?
B7 B3 B8 60.34(16) . . ?
B2 B3 B8 108.1(2) . . ?
C1 B3 H3 125.3 . . ?
B4 B3 H3 121.5 . . ?
B7 B3 H3 122.5 . . ?
B2 B3 H3 121.6 . . ?
B8 B3 H3 122.4 . . ?
C1 B4 C2 56.59(18) . . ?
C1 B4 B8 104.5(2) . . ?
C2 B4 B8 104.4(2) . . ?
C1 B4 B3 58.18(18) . . ?
C2 B4 B3 104.1(2) . . ?
B8 B4 B3 60.68(17) . . ?
C1 B4 B9 104.1(2) . . ?
C2 B4 B9 58.24(18) . . ?
B8 B4 B9 60.43(18) . . ?
B3 B4 B9 108.7(2) . . ?
C1 B4 H4 125.2 . . ?
C2 B4 H4 125.2 . . ?
B8 B4 H4 122.7 . . ?
B3 B4 H4 121.9 . . ?
B9 B4 H4 121.9 . . ?
C2 B5 B1 59.03(18) . . ?
C2 B5 B6 104.2(2) . . ?
B1 B5 B6 59.54(17) . . ?
C2 B5 B9 58.57(18) . . ?
B1 B5 B9 108.7(2) . . ?
B6 B5 B9 108.6(2) . . ?
C2 B5 B10 104.4(2) . . ?
B1 B5 B10 108.5(2) . . ?
B6 B5 B10 60.61(16) . . ?
B9 B5 B10 60.13(17) . . ?
C2 B5 H5 125.2 . . ?
B1 B5 H5 121.1 . . ?
B6 B5 H5 122.4 . . ?
B9 B5 H5 121.0 . . ?
B10 B5 H5 122.1 . . ?
B1 B6 B5 60.11(17) . . ?
B1 B6 B2 60.31(18) . . ?
B5 B6 B2 108.0(2) . . ?
B1 B6 B7 108.3(2) . . ?
B5 B6 B7 107.8(2) . . ?
B2 B6 B7 59.88(17) . . ?
B1 B6 B10 108.4(2) . . ?
B5 B6 B10 59.89(17) . . ?
B2 B6 B10 108.0(2) . . ?
B7 B6 B10 60.03(15) . . ?
B1 B6 H6 121.3 . . ?
B5 B6 H6 121.9 . . ?
B2 B6 H6 121.7 . . ?
B7 B6 H6 121.8 . . ?
B10 B6 H6 121.6 . . ?
B3 B7 B2 60.23(17) . . ?
B3 B7 B6 108.1(2) . . ?
B2 B7 B6 59.74(17) . . ?
B3 B7 B8 60.16(17) . . ?
B2 B7 B8 108.2(2) . . ?
B6 B7 B8 108.0(2) . . ?
B3 B7 B10 108.19(19) . . ?
B2 B7 B10 108.1(2) . . ?
B6 B7 B10 60.21(16) . . ?
B8 B7 B10 59.87(16) . . ?
B3 B7 S1 124.09(19) . . ?
B2 B7 S1 120.30(18) . . ?
B6 B7 S1 118.34(18) . . ?
B8 B7 S1 124.62(18) . . ?
B10 B7 S1 120.80(17) . . ?
B4 B8 B9 60.23(18) . . ?
B4 B8 B3 59.89(18) . . ?
B9 B8 B3 108.0(2) . . ?
B4 B8 B10 108.2(2) . . ?
B9 B8 B10 59.98(16) . . ?
B3 B8 B10 107.8(2) . . ?
B4 B8 B7 107.5(2) . . ?
B9 B8 B7 107.8(2) . . ?
B3 B8 B7 59.50(16) . . ?
B10 B8 B7 60.08(16) . . ?
B4 B8 H8 121.7 . . ?
B9 B8 H8 121.7 . . ?
B3 B8 H8 121.9 . . ?
B10 B8 H8 121.6 . . ?
B7 B8 H8 122.1 . . ?
C2 B9 B4 58.96(19) . . ?
C2 B9 B5 58.18(18) . . ?
B4 B9 B5 107.9(2) . . ?
C2 B9 B8 104.1(2) . . ?
B4 B9 B8 59.35(18) . . ?
B5 B9 B8 107.9(2) . . ?
C2 B9 B10 104.0(2) . . ?
B4 B9 B10 107.5(2) . . ?
B5 B9 B10 59.94(16) . . ?
B8 B9 B10 60.10(16) . . ?
C2 B9 H9 125.2 . . ?
B4 B9 H9 121.6 . . ?
B5 B9 H9 121.6 . . ?
B8 B9 H9 122.7 . . ?
B10 B9 H9 122.6 . . ?
B5 B10 B9 59.93(17) . . ?
B5 B10 B8 107.7(2) . . ?
B9 B10 B8 59.93(17) . . ?
B5 B10 B7 107.3(2) . . ?
B9 B10 B7 107.7(2) . . ?
B8 B10 B7 60.05(16) . . ?
B5 B10 B6 59.50(16) . . ?
B9 B10 B6 107.5(2) . . ?
B8 B10 B6 107.8(2) . . ?
B7 B10 B6 59.76(16) . . ?
B5 B10 S2 122.31(19) . . ?
B9 B10 S2 121.29(19) . . ?
B8 B10 S2 121.17(19) . . ?
B7 B10 S2 122.23(17) . . ?
B6 B10 S2 122.75(18) . . ?

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
B2 C1 C2 B5 0.4(3) . . . . ?
B3 C1 C2 B5 -68.8(3) . . . . ?
B4 C1 C2 B5 -107.8(3) . . . . ?
B1 C1 C2 B5 39.7(2) . . . . ?
B2 C1 C2 B9 69.1(3) . . . . ?
B3 C1 C2 B9 -0.1(3) . . . . ?
B4 C1 C2 B9 -39.1(2) . . . . ?
B1 C1 C2 B9 108.4(2) . . . . ?
B2 C1 C2 B1 -39.2(2) . . . . ?
B3 C1 C2 B1 -108.4(2) . . . . ?
B4 C1 C2 B1 -147.5(2) . . . . ?
B2 C1 C2 B4 108.3(2) . . . . ?
B3 C1 C2 B4 39.1(2) . . . . ?
B1 C1 C2 B4 147.5(2) . . . . ?
B5 C2 B1 C1 -138.1(2) . . . . ?
B9 C2 B1 C1 -102.2(3) . . . . ?
B4 C2 B1 C1 -31.6(2) . . . . ?
C1 C2 B1 B6 97.3(2) . . . . ?
B5 C2 B1 B6 -40.8(2) . . . . ?
B9 C2 B1 B6 -4.9(3) . . . . ?
B4 C2 B1 B6 65.7(3) . . . . ?
C1 C2 B1 B5 138.1(2) . . . . ?
B9 C2 B1 B5 35.9(2) . . . . ?
B4 C2 B1 B5 106.5(3) . . . . ?
C1 C2 B1 B2 35.0(2) . . . . ?
B5 C2 B1 B2 -103.1(2) . . . . ?
B9 C2 B1 B2 -67.1(3) . . . . ?
B4 C2 B1 B2 3.4(3) . . . . ?
B2 C1 B1 C2 138.7(2) . . . . ?
B3 C1 B1 C2 102.0(3) . . . . ?
B4 C1 B1 C2 31.6(2) . . . . ?
C2 C1 B1 B6 -98.2(2) . . . . ?
B2 C1 B1 B6 40.5(2) . . . . ?
B3 C1 B1 B6 3.8(3) . . . . ?
B4 C1 B1 B6 -66.6(3) . . . . ?
C2 C1 B1 B5 -35.82(19) . . . . ?
B2 C1 B1 B5 102.9(2) . . . . ?
B3 C1 B1 B5 66.2(3) . . . . ?
B4 C1 B1 B5 -4.3(3) . . . . ?
C2 C1 B1 B2 -138.7(2) . . . . ?
B3 C1 B1 B2 -36.7(2) . . . . ?
B4 C1 B1 B2 -107.1(2) . . . . ?
C2 C1 B2 B6 -1.7(3) . . . . ?
B3 C1 B2 B6 102.8(2) . . . . ?
B4 C1 B2 B6 66.4(3) . . . . ?
B1 C1 B2 B6 -40.3(2) . . . . ?
C2 C1 B2 B1 38.6(2) . . . . ?
B3 C1 B2 B1 143.1(2) . . . . ?
B4 C1 B2 B1 106.7(3) . . . . ?
C2 C1 B2 B7 -64.2(3) . . . . ?
B3 C1 B2 B7 40.3(2) . . . . ?
B4 C1 B2 B7 3.8(3) . . . . ?
B1 C1 B2 B7 -102.8(2) . . . . ?
C2 C1 B2 B3 -104.5(3) . . . . ?
B4 C1 B2 B3 -36.4(2) . . . . ?
B1 C1 B2 B3 -143.1(2) . . . . ?
C2 B1 B2 C1 -34.6(2) . . . . ?
B6 B1 B2 C1 -133.4(2) . . . . ?
B5 B1 B2 C1 -95.2(2) . . . . ?
C2 B1 B2 B6 98.8(2) . . . . ?
C1 B1 B2 B6 133.4(2) . . . . ?
B5 B1 B2 B6 38.1(2) . . . . ?
C2 B1 B2 B7 61.5(3) . . . . ?
C1 B1 B2 B7 96.1(2) . . . . ?
B6 B1 B2 B7 -37.3(2) . . . . ?
B5 B1 B2 B7 0.9(3) . . . . ?
C2 B1 B2 B3 -1.9(3) . . . . ?
C1 B1 B2 B3 32.7(2) . . . . ?
B6 B1 B2 B3 -100.7(2) . . . . ?
B5 B1 B2 B3 -62.5(3) . . . . ?
C2 C1 B3 B4 -38.7(2) . . . . ?
B2 C1 B3 B4 -142.9(2) . . . . ?
B1 C1 B3 B4 -106.5(3) . . . . ?
C2 C1 B3 B7 64.0(3) . . . . ?
B2 C1 B3 B7 -40.3(2) . . . . ?
B4 C1 B3 B7 102.7(2) . . . . ?
B1 C1 B3 B7 -3.8(3) . . . . ?
C2 C1 B3 B2 104.2(2) . . . . ?
B4 C1 B3 B2 142.9(2) . . . . ?
B1 C1 B3 B2 36.5(2) . . . . ?
C2 C1 B3 B8 1.6(3) . . . . ?
B2 C1 B3 B8 -102.7(2) . . . . ?
B4 C1 B3 B8 40.3(2) . . . . ?
B1 C1 B3 B8 -66.2(3) . . . . ?
B6 B2 B3 C1 -96.1(2) . . . . ?
B1 B2 B3 C1 -33.1(2) . . . . ?
B7 B2 B3 C1 -133.5(2) . . . . ?
C1 B2 B3 B4 32.9(2) . . . . ?
B6 B2 B3 B4 -63.2(3) . . . . ?
B1 B2 B3 B4 -0.1(3) . . . . ?
B7 B2 B3 B4 -100.6(2) . . . . ?
C1 B2 B3 B7 133.5(2) . . . . ?
B6 B2 B3 B7 37.45(19) . . . . ?
B1 B2 B3 B7 100.5(2) . . . . ?
C1 B2 B3 B8 95.8(2) . . . . ?
B6 B2 B3 B8 -0.3(3) . . . . ?
B1 B2 B3 B8 62.7(3) . . . . ?
B7 B2 B3 B8 -37.78(19) . . . . ?
B2 C1 B4 C2 -102.0(3) . . . . ?
B3 C1 B4 C2 -138.8(2) . . . . ?
B1 C1 B4 C2 -31.4(2) . . . . ?
C2 C1 B4 B8 97.9(2) . . . . ?
B2 C1 B4 B8 -4.2(3) . . . . ?
B3 C1 B4 B8 -41.0(2) . . . . ?
B1 C1 B4 B8 66.4(3) . . . . ?
C2 C1 B4 B3 138.8(2) . . . . ?
B2 C1 B4 B3 36.8(2) . . . . ?
B1 C1 B4 B3 107.4(2) . . . . ?
C2 C1 B4 B9 35.29(19) . . . . ?
B2 C1 B4 B9 -66.7(3) . . . . ?
B3 C1 B4 B9 -103.5(2) . . . . ?
B1 C1 B4 B9 3.9(3) . . . . ?
B5 C2 B4 C1 102.0(2) . . . . ?
B9 C2 B4 C1 138.8(2) . . . . ?
B1 C2 B4 C1 31.7(2) . . . . ?
C1 C2 B4 B8 -98.0(2) . . . . ?
B5 C2 B4 B8 3.9(3) . . . . ?
B9 C2 B4 B8 40.7(2) . . . . ?
B1 C2 B4 B8 -66.4(3) . . . . ?
C1 C2 B4 B3 -35.23(19) . . . . ?
B5 C2 B4 B3 66.8(3) . . . . ?
B9 C2 B4 B3 103.5(2) . . . . ?
B1 C2 B4 B3 -3.5(3) . . . . ?
C1 C2 B4 B9 -138.8(2) . . . . ?
B5 C2 B4 B9 -36.8(2) . . . . ?
B1 C2 B4 B9 -107.1(2) . . . . ?
B7 B3 B4 C1 -95.8(2) . . . . ?
B2 B3 B4 C1 -32.5(2) . . . . ?
B8 B3 B4 C1 -133.3(2) . . . . ?
C1 B3 B4 C2 34.5(2) . . . . ?
B7 B3 B4 C2 -61.3(3) . . . . ?
B2 B3 B4 C2 2.1(3) . . . . ?
B8 B3 B4 C2 -98.8(2) . . . . ?
C1 B3 B4 B8 133.3(2) . . . . ?
B7 B3 B4 B8 37.5(2) . . . . ?
B2 B3 B4 B8 100.8(2) . . . . ?
C1 B3 B4 B9 95.3(3) . . . . ?
B7 B3 B4 B9 -0.5(3) . . . . ?
B2 B3 B4 B9 62.9(3) . . . . ?
B8 B3 B4 B9 -38.0(2) . . . . ?
C1 C2 B5 B1 -39.3(2) . . . . ?
B9 C2 B5 B1 -143.7(2) . . . . ?
B4 C2 B5 B1 -107.1(3) . . . . ?
C1 C2 B5 B6 1.0(3) . . . . ?
B9 C2 B5 B6 -103.3(2) . . . . ?
B1 C2 B5 B6 40.4(2) . . . . ?
B4 C2 B5 B6 -66.7(3) . . . . ?
C1 C2 B5 B9 104.3(3) . . . . ?
B1 C2 B5 B9 143.7(2) . . . . ?
B4 C2 B5 B9 36.6(2) . . . . ?
C1 C2 B5 B10 63.8(3) . . . . ?
B9 C2 B5 B10 -40.5(2) . . . . ?
B1 C2 B5 B10 103.1(2) . . . . ?
B4 C2 B5 B10 -3.9(3) . . . . ?
C1 B1 B5 C2 35.08(19) . . . . ?
B6 B1 B5 C2 133.2(2) . . . . ?
B2 B1 B5 C2 95.2(3) . . . . ?
C2 B1 B5 B6 -133.2(2) . . . . ?
C1 B1 B5 B6 -98.2(2) . . . . ?
B2 B1 B5 B6 -38.1(2) . . . . ?
C2 B1 B5 B9 -32.3(2) . . . . ?
C1 B1 B5 B9 2.8(3) . . . . ?
B6 B1 B5 B9 101.0(2) . . . . ?
B2 B1 B5 B9 62.9(3) . . . . ?
C2 B1 B5 B10 -96.1(2) . . . . ?
C1 B1 B5 B10 -61.0(3) . . . . ?
B6 B1 B5 B10 37.2(2) . . . . ?
B2 B1 B5 B10 -0.9(3) . . . . ?
C2 B1 B6 B5 39.7(2) . . . . ?
C1 B1 B6 B5 98.3(2) . . . . ?
B2 B1 B6 B5 137.5(2) . . . . ?
C2 B1 B6 B2 -97.8(2) . . . . ?
C1 B1 B6 B2 -39.3(2) . . . . ?
B5 B1 B6 B2 -137.5(2) . . . . ?
C2 B1 B6 B7 -60.7(3) . . . . ?
C1 B1 B6 B7 -2.1(3) . . . . ?
B5 B1 B6 B7 -100.4(2) . . . . ?
B2 B1 B6 B7 37.1(2) . . . . ?
C2 B1 B6 B10 2.9(3) . . . . ?
C1 B1 B6 B10 61.5(3) . . . . ?
B5 B1 B6 B10 -36.8(2) . . . . ?
B2 B1 B6 B10 100.7(2) . . . . ?
C2 B5 B6 B1 -40.1(2) . . . . ?
B9 B5 B6 B1 -101.3(2) . . . . ?
B10 B5 B6 B1 -138.9(2) . . . . ?
C2 B5 B6 B2 -2.0(3) . . . . ?
B1 B5 B6 B2 38.1(2) . . . . ?
B9 B5 B6 B2 -63.2(3) . . . . ?
B10 B5 B6 B2 -100.8(2) . . . . ?
C2 B5 B6 B7 61.2(3) . . . . ?
B1 B5 B6 B7 101.3(2) . . . . ?
B9 B5 B6 B7 0.1(3) . . . . ?
B10 B5 B6 B7 -37.55(18) . . . . ?
C2 B5 B6 B10 98.8(2) . . . . ?
B1 B5 B6 B10 138.9(2) . . . . ?
B9 B5 B6 B10 37.6(2) . . . . ?
C1 B2 B6 B1 40.3(2) . . . . ?
B7 B2 B6 B1 138.5(2) . . . . ?
B3 B2 B6 B1 101.3(2) . . . . ?
C1 B2 B6 B5 2.3(3) . . . . ?
B1 B2 B6 B5 -38.0(2) . . . . ?
B7 B2 B6 B5 100.6(2) . . . . ?
B3 B2 B6 B5 63.3(3) . . . . ?
C1 B2 B6 B7 -98.3(2) . . . . ?
B1 B2 B6 B7 -138.5(2) . . . . ?
B3 B2 B6 B7 -37.21(19) . . . . ?
C1 B2 B6 B10 -61.0(2) . . . . ?
B1 B2 B6 B10 -101.3(2) . . . . ?
B7 B2 B6 B10 37.23(19) . . . . ?
B3 B2 B6 B10 0.0(3) . . . . ?
C1 B3 B7 B2 39.2(2) . . . . ?
B4 B3 B7 B2 100.8(2) . . . . ?
B8 B3 B7 B2 137.9(2) . . . . ?
C1 B3 B7 B6 2.1(3) . . . . ?
B4 B3 B7 B6 63.7(3) . . . . ?
B2 B3 B7 B6 -37.1(2) . . . . ?
B8 B3 B7 B6 100.8(2) . . . . ?
C1 B3 B7 B8 -98.7(2) . . . . ?
B4 B3 B7 B8 -37.1(2) . . . . ?
B2 B3 B7 B8 -137.9(2) . . . . ?
C1 B3 B7 B10 -61.6(2) . . . . ?
B4 B3 B7 B10 0.0(3) . . . . ?
B2 B3 B7 B10 -100.8(2) . . . . ?
B8 B3 B7 B10 37.08(19) . . . . ?
C1 B3 B7 S1 147.6(2) . . . . ?
B4 B3 B7 S1 -150.8(2) . . . . ?
B2 B3 B7 S1 108.3(2) . . . . ?
B8 B3 B7 S1 -113.7(2) . . . . ?
C1 B2 B7 B3 -39.6(2) . . . . ?
B6 B2 B7 B3 -138.4(2) . . . . ?
B1 B2 B7 B3 -101.5(2) . . . . ?
C1 B2 B7 B6 98.8(2) . . . . ?
B1 B2 B7 B6 36.8(2) . . . . ?
B3 B2 B7 B6 138.4(2) . . . . ?
C1 B2 B7 B8 -1.9(3) . . . . ?
B6 B2 B7 B8 -100.7(2) . . . . ?
B1 B2 B7 B8 -63.8(3) . . . . ?
B3 B2 B7 B8 37.7(2) . . . . ?
C1 B2 B7 B10 61.5(3) . . . . ?
B6 B2 B7 B10 -37.32(19) . . . . ?
B1 B2 B7 B10 -0.5(3) . . . . ?
B3 B2 B7 B10 101.1(2) . . . . ?
C1 B2 B7 S1 -154.0(2) . . . . ?
B6 B2 B7 S1 107.2(2) . . . . ?
B1 B2 B7 S1 144.0(2) . . . . ?
B3 B2 B7 S1 -114.4(2) . . . . ?
B1 B6 B7 B3 0.0(3) . . . . ?
B5 B6 B7 B3 -63.6(2) . . . . ?
B2 B6 B7 B3 37.3(2) . . . . ?
B10 B6 B7 B3 -101.0(2) . . . . ?
B1 B6 B7 B2 -37.3(2) . . . . ?
B5 B6 B7 B2 -100.9(2) . . . . ?
B10 B6 B7 B2 -138.4(2) . . . . ?
B1 B6 B7 B8 63.6(3) . . . . ?
B5 B6 B7 B8 0.1(3) . . . . ?
B2 B6 B7 B8 100.9(2) . . . . ?
B10 B6 B7 B8 -37.43(18) . . . . ?
B1 B6 B7 B10 101.1(2) . . . . ?
B5 B6 B7 B10 37.49(19) . . . . ?
B2 B6 B7 B10 138.4(2) . . . . ?
B1 B6 B7 S1 -147.73(19) . . . . ?
B5 B6 B7 S1 148.69(18) . . . . ?
B2 B6 B7 S1 -110.4(2) . . . . ?
B10 B6 B7 S1 111.2(2) . . . . ?
C1 B4 B8 B9 -98.2(2) . . . . ?
C2 B4 B8 B9 -39.6(2) . . . . ?
B3 B4 B8 B9 -137.9(2) . . . . ?
C1 B4 B8 B3 39.7(2) . . . . ?
C2 B4 B8 B3 98.3(2) . . . . ?
B9 B4 B8 B3 137.9(2) . . . . ?
C1 B4 B8 B10 -60.8(3) . . . . ?
C2 B4 B8 B10 -2.2(3) . . . . ?
B3 B4 B8 B10 -100.5(2) . . . . ?
B9 B4 B8 B10 37.4(2) . . . . ?
C1 B4 B8 B7 2.6(3) . . . . ?
C2 B4 B8 B7 61.2(3) . . . . ?
B3 B4 B8 B7 -37.1(2) . . . . ?
B9 B4 B8 B7 100.9(2) . . . . ?
C1 B3 B8 B4 -40.1(2) . . . . ?
B7 B3 B8 B4 -138.1(2) . . . . ?
B2 B3 B8 B4 -100.5(2) . . . . ?
C1 B3 B8 B9 -2.4(3) . . . . ?
B4 B3 B8 B9 37.7(2) . . . . ?
B7 B3 B8 B9 -100.5(2) . . . . ?
B2 B3 B8 B9 -62.9(2) . . . . ?
C1 B3 B8 B10 60.9(2) . . . . ?
B4 B3 B8 B10 101.1(2) . . . . ?
B7 B3 B8 B10 -37.09(19) . . . . ?
B2 B3 B8 B10 0.5(3) . . . . ?
C1 B3 B8 B7 98.0(2) . . . . ?
B4 B3 B8 B7 138.1(2) . . . . ?
B2 B3 B8 B7 37.60(19) . . . . ?
B3 B7 B8 B4 37.2(2) . . . . ?
B2 B7 B8 B4 -0.5(3) . . . . ?
B6 B7 B8 B4 -63.7(3) . . . . ?
B10 B7 B8 B4 -101.3(2) . . . . ?
S1 B7 B8 B4 150.1(2) . . . . ?
B3 B7 B8 B9 100.8(2) . . . . ?
B2 B7 B8 B9 63.0(3) . . . . ?
B6 B7 B8 B9 -0.2(3) . . . . ?
B10 B7 B8 B9 -37.75(19) . . . . ?
S1 B7 B8 B9 -146.3(2) . . . . ?
B2 B7 B8 B3 -37.8(2) . . . . ?
B6 B7 B8 B3 -100.9(2) . . . . ?
B10 B7 B8 B3 -138.5(2) . . . . ?
S1 B7 B8 B3 112.9(2) . . . . ?
B3 B7 B8 B10 138.5(2) . . . . ?
B2 B7 B8 B10 100.8(2) . . . . ?
B6 B7 B8 B10 37.58(19) . . . . ?
S1 B7 B8 B10 -108.6(2) . . . . ?
C1 C2 B9 B4 38.6(2) . . . . ?
B5 C2 B9 B4 142.6(2) . . . . ?
B1 C2 B9 B4 106.9(3) . . . . ?
C1 C2 B9 B5 -104.0(2) . . . . ?
B1 C2 B9 B5 -35.7(2) . . . . ?
B4 C2 B9 B5 -142.6(2) . . . . ?
C1 C2 B9 B8 -1.5(3) . . . . ?
B5 C2 B9 B8 102.5(2) . . . . ?
B1 C2 B9 B8 66.8(3) . . . . ?
B4 C2 B9 B8 -40.1(2) . . . . ?
C1 C2 B9 B10 -63.6(3) . . . . ?
B5 C2 B9 B10 40.4(2) . . . . ?
B1 C2 B9 B10 4.6(3) . . . . ?
B4 C2 B9 B10 -102.3(2) . . . . ?
C1 B4 B9 C2 -34.56(19) . . . . ?
B8 B4 B9 C2 -133.4(2) . . . . ?
B3 B4 B9 C2 -95.3(3) . . . . ?
C1 B4 B9 B5 -1.8(3) . . . . ?
C2 B4 B9 B5 32.8(2) . . . . ?
B8 B4 B9 B5 -100.6(2) . . . . ?
B3 B4 B9 B5 -62.5(3) . . . . ?
C1 B4 B9 B8 98.8(2) . . . . ?
C2 B4 B9 B8 133.4(2) . . . . ?
B3 B4 B9 B8 38.1(2) . . . . ?
C1 B4 B9 B10 61.5(3) . . . . ?
C2 B4 B9 B10 96.1(2) . . . . ?
B8 B4 B9 B10 -37.3(2) . . . . ?
B3 B4 B9 B10 0.8(3) . . . . ?
B1 B5 B9 C2 32.4(2) . . . . ?
B6 B5 B9 C2 95.6(2) . . . . ?
B10 B5 B9 C2 133.5(2) . . . . ?
C2 B5 B9 B4 -33.1(2) . . . . ?
B1 B5 B9 B4 -0.7(3) . . . . ?
B6 B5 B9 B4 62.5(3) . . . . ?
B10 B5 B9 B4 100.3(2) . . . . ?
C2 B5 B9 B8 -95.8(2) . . . . ?
B1 B5 B9 B8 -63.4(3) . . . . ?
B6 B5 B9 B8 -0.2(3) . . . . ?
B10 B5 B9 B8 37.7(2) . . . . ?
C2 B5 B9 B10 -133.5(2) . . . . ?
B1 B5 B9 B10 -101.0(2) . . . . ?
B6 B5 B9 B10 -37.8(2) . . . . ?
B4 B8 B9 C2 39.9(2) . . . . ?
B3 B8 B9 C2 2.4(3) . . . . ?
B10 B8 B9 C2 -98.2(2) . . . . ?
B7 B8 B9 C2 -60.4(3) . . . . ?
B3 B8 B9 B4 -37.5(2) . . . . ?
B10 B8 B9 B4 -138.2(2) . . . . ?
B7 B8 B9 B4 -100.4(2) . . . . ?
B4 B8 B9 B5 100.6(3) . . . . ?
B3 B8 B9 B5 63.1(3) . . . . ?
B10 B8 B9 B5 -37.6(2) . . . . ?
B7 B8 B9 B5 0.2(3) . . . . ?
B4 B8 B9 B10 138.2(2) . . . . ?
B3 B8 B9 B10 100.6(2) . . . . ?
B7 B8 B9 B10 37.79(19) . . . . ?
C2 B5 B10 B9 39.8(2) . . . . ?
B1 B5 B10 B9 101.4(2) . . . . ?
B6 B5 B10 B9 138.1(2) . . . . ?
C2 B5 B10 B8 2.2(3) . . . . ?
B1 B5 B10 B8 63.9(3) . . . . ?
B6 B5 B10 B8 100.6(2) . . . . ?
B9 B5 B10 B8 -37.5(2) . . . . ?
C2 B5 B10 B7 -61.1(2) . . . . ?
B1 B5 B10 B7 0.6(3) . . . . ?
B6 B5 B10 B7 37.31(19) . . . . ?
B9 B5 B10 B7 -100.8(2) . . . . ?
C2 B5 B10 B6 -98.4(2) . . . . ?
B1 B5 B10 B6 -36.7(2) . . . . ?
B9 B5 B10 B6 -138.1(2) . . . . ?
C2 B5 B10 S2 149.9(2) . . . . ?
B1 B5 B10 S2 -148.4(2) . . . . ?
B6 B5 B10 S2 -111.7(2) . . . . ?
B9 B5 B10 S2 110.1(2) . . . . ?
C2 B9 B10 B5 -39.5(2) . . . . ?
B4 B9 B10 B5 -100.9(3) . . . . ?
B8 B9 B10 B5 -137.9(2) . . . . ?
C2 B9 B10 B8 98.4(2) . . . . ?
B4 B9 B10 B8 37.0(2) . . . . ?
B5 B9 B10 B8 137.9(2) . . . . ?
C2 B9 B10 B7 60.6(3) . . . . ?
B4 B9 B10 B7 -0.8(3) . . . . ?
B5 B9 B10 B7 100.1(2) . . . . ?
B8 B9 B10 B7 -37.8(2) . . . . ?
C2 B9 B10 B6 -2.4(3) . . . . ?
B4 B9 B10 B6 -63.8(3) . . . . ?
B5 B9 B10 B6 37.1(2) . . . . ?
B8 B9 B10 B6 -100.8(2) . . . . ?
C2 B9 B10 S2 -151.2(2) . . . . ?
B4 B9 B10 S2 147.4(2) . . . . ?
B5 B9 B10 S2 -111.8(2) . . . . ?
B8 B9 B10 S2 110.4(2) . . . . ?
B4 B8 B10 B5 0.0(3) . . . . ?
B9 B8 B10 B5 37.5(2) . . . . ?
B3 B8 B10 B5 -63.3(2) . . . . ?
B7 B8 B10 B5 -100.1(2) . . . . ?
B4 B8 B10 B9 -37.5(2) . . . . ?
B3 B8 B10 B9 -100.8(2) . . . . ?
B7 B8 B10 B9 -137.7(2) . . . . ?
B4 B8 B10 B7 100.2(2) . . . . ?
B9 B8 B10 B7 137.7(2) . . . . ?
B3 B8 B10 B7 36.84(18) . . . . ?
B4 B8 B10 B6 62.8(3) . . . . ?
B9 B8 B10 B6 100.4(2) . . . . ?
B3 B8 B10 B6 -0.5(3) . . . . ?
B7 B8 B10 B6 -37.33(18) . . . . ?
B4 B8 B10 S2 -148.1(2) . . . . ?
B9 B8 B10 S2 -110.6(2) . . . . ?
B3 B8 B10 S2 148.60(19) . . . . ?
B7 B8 B10 S2 111.8(2) . . . . ?
B3 B7 B10 B5 63.7(2) . . . . ?
B2 B7 B10 B5 -0.1(3) . . . . ?
B6 B7 B10 B5 -37.20(19) . . . . ?
B8 B7 B10 B5 100.9(2) . . . . ?
S1 B7 B10 B5 -144.38(19) . . . . ?
B3 B7 B10 B9 0.5(3) . . . . ?
B2 B7 B10 B9 -63.2(3) . . . . ?
B6 B7 B10 B9 -100.4(2) . . . . ?
B8 B7 B10 B9 37.7(2) . . . . ?
S1 B7 B10 B9 152.46(19) . . . . ?
B3 B7 B10 B8 -37.2(2) . . . . ?
B2 B7 B10 B8 -100.9(2) . . . . ?
B6 B7 B10 B8 -138.1(2) . . . . ?
S1 B7 B10 B8 114.8(2) . . . . ?
B3 B7 B10 B6 100.8(2) . . . . ?
B2 B7 B10 B6 37.11(19) . . . . ?
B8 B7 B10 B6 138.1(2) . . . . ?
S1 B7 B10 B6 -107.2(2) . . . . ?
B3 B7 B10 S2 -147.3(2) . . . . ?
B2 B7 B10 S2 149.0(2) . . . . ?
B6 B7 B10 S2 111.9(2) . . . . ?
B8 B7 B10 S2 -110.1(2) . . . . ?
S1 B7 B10 S2 4.7(3) . . . . ?
B1 B6 B10 B5 36.9(2) . . . . ?
B2 B6 B10 B5 100.8(2) . . . . ?
B7 B6 B10 B5 137.9(2) . . . . ?
B1 B6 B10 B9 -0.3(3) . . . . ?
B5 B6 B10 B9 -37.3(2) . . . . ?
B2 B6 B10 B9 63.5(3) . . . . ?
B7 B6 B10 B9 100.7(2) . . . . ?
B1 B6 B10 B8 -63.6(3) . . . . ?
B5 B6 B10 B8 -100.5(2) . . . . ?
B2 B6 B10 B8 0.3(3) . . . . ?
B7 B6 B10 B8 37.46(18) . . . . ?
B1 B6 B10 B7 -101.0(2) . . . . ?
B5 B6 B10 B7 -137.9(2) . . . . ?
B2 B6 B10 B7 -37.17(19) . . . . ?
B1 B6 B10 S2 147.9(2) . . . . ?
B5 B6 B10 S2 111.0(2) . . . . ?
B2 B6 B10 S2 -148.21(19) . . . . ?
B7 B6 B10 S2 -111.0(2) . . . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_7_1
_database_code_depnum_ccdc_archive 'CCDC 2379109'
loop_
_audit_author_name
_audit_author_address
'Antal Udvardy'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_7_1                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal (the largest available) still diffracted quite weakly. We could get only small sized  crystals.
;
# Added during the CSD deposition process: Thursday 22 August 2024 10:46 AM
# end Validation Reply Form

_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C18 H36 K N2 O6), C4 H22 B20 K O S4, H2 O, C2 H3 N, C1.833 H3.667 O0.5, 0.333(C4 H8 O)'
_chemical_formula_sum            'C63.17 H141.34 B20 K4 N7 O20.83 S4'
_chemical_formula_weight         1833.34
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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                   13.8220(16)
_cell_length_b                   26.063(3)
_cell_length_c                   14.3906(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.239(3)
_cell_angle_gamma                90
_cell_volume                     4864.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.2388
_cell_measurement_theta_min      2.2155
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent yellow'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.1845
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27994
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              'INCOATEC I\mS 3.0'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.745
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                7977
_reflns_number_total             13527
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 2022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13527
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.009
_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)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C61-C62
 1.5 with sigma of 0.02
 C62-C63
 1.5 with sigma of 0.02
 C63-C65
 1.5 with sigma of 0.02
 C66-C67
 1.5 with sigma of 0.02
 C67-C68
 1.5 with sigma of 0.02
 C68-C69
 1.5 with sigma of 0.02
 C61-C65
 2.2 with sigma of 0.02
 C66-C69
 2.2 with sigma of 0.02
 O21-C65 \\sim O21-C61 \\sim O64-C69 \\sim O64-C66
 with sigma of 0.02
 C62-C61 \\sim C63-C62 \\sim C65-C63 \\sim C67-C66 \\sim C68-C67 \\sim C69-C68
 with sigma of 0.02
 C69-C67 \\sim C68-C66 \\sim C63-C61 \\sim C65-C62
 with sigma of 0.02
 O64-C67 \\sim O64-C68 \\sim O21-C62 \\sim O21-C63
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.005
Uanis(O7) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.005
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5)
 C65(0.333333) H65A(0.333333) H65B(0.333333) O21(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) O64(0.333333) C66(0.333333) H66A(0.333333) H66B(0.333333)
 C67(0.333333) H67A(0.333333) H67B(0.333333) C68(0.333333) H68A(0.333333)
 H68B(0.333333) C69(0.333333) H69A(0.333333) H69B(0.333333)
5.a Free rotating group:
 O2(H2C,H2D)
5.b Rotating group:
 O1(H1A,H1B)
5.c Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C58(H58A,H58B), C55(H55A,H55B), C21(H21A,H21B), C22(H22A,
 H22B), C57(H57A,H57B), C49(H49A,H49B), C28(H28A,H28B), C17(H17A,H17B),
 C19(H19A,H19B), C40(H40A,H40B), C52(H52A,H52B), C51(H51A,H51B), C37(H37A,H37B),
  C18(H18A,H18B), C6(H6A,H6B), C47(H47A,H47B), C25(H25A,H25B), C30(H30A,H30B),
 C29(H29A,H29B), C46(H46A,H46B), C34(H34A,H34B), C33(H33A,H33B), C48(H48A,H48B),
  C14(H14A,H14B), C38(H38A,H38B), C26(H26A,H26B), C23(H23A,H23B), C15(H15A,
 H15B), C20(H20A,H20B), C44(H44A,H44B), C27(H27A,H27B), C43(H43A,H43B),
 C16(H16A,H16B), C36(H36A,H36B), C39(H39A,H39B), C2(H2A,H2B), C50(H50A,H50B),
 C35(H35A,H35B), C41(H41A,H41B), C54(H54A,H54B), C31(H31A,H31B), C5(H5A,H5B),
 C13(H13A,H13B), C53(H53A,H53B), C24(H24A,H24B), C11(H11A,H11B), C42(H42A,H42B),
  C45(H45A,H45B), C32(H32A,H32B), C12(H12A,H12B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C61(H61A,H61B),
  C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B)
5.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C)
5.e Boron cage BH refined with riding coordinates:
 C107(H107), C7(H7), C1(H1), B112(H112), B103(H103), C101(H101), B3(H3),
 B8(H8), B102(H102), B111(H111), B106(H106), B5(H5), B104(H104), B11(H11),
 B108(H108), B2(H2), B6(H6), B4(H4), B105(H105), B12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K4 K 0.56665(19) 0.26053(10) 0.28734(19) 0.0240(6) Uani 1 1 d . . . . .
K3 K 0.5533(2) 0.48160(10) 0.90354(19) 0.0252(6) Uani 1 1 d . . . . .
K2 K 0.79837(19) 0.65917(11) 0.48251(18) 0.0254(6) Uani 1 1 d . . . . .
K1 K 0.1919(2) 0.61356(12) 0.1997(2) 0.0391(8) Uani 1 1 d . . . . .
S3 S 0.2028(3) 0.57679(14) 0.4128(3) 0.0437(10) Uani 1 1 d . . . . .
S4 S 0.2602(3) 0.49501(14) 0.2046(3) 0.0409(9) Uani 1 1 d . . . . .
S2 S -0.0175(3) 0.66396(14) 0.0542(3) 0.0378(9) Uani 1 1 d . . . . .
S1 S 0.2799(3) 0.71611(14) 0.1403(3) 0.0387(9) Uani 1 1 d . . . . .
O15 O 0.6107(6) 0.2247(3) 0.4818(6) 0.026(2) Uani 1 1 d . . . . .
O1 O 0.1687(8) 0.6328(4) -0.0201(7) 0.060(3) Uani 1 1 d . . . . .
H1A H 0.218522 0.632264 -0.046661 0.090 Uiso 1 1 d R U . . .
H1B H 0.110750 0.640228 -0.070593 0.090 Uiso 1 1 d R U . . .
O2 O 0.4159(9) 0.5221(6) 0.4268(9) 0.076(4) Uani 1 1 d G U . . .
H2C H 0.371714 0.545794 0.427698 0.114 Uiso 1 1 d G U . . .
H2D H 0.396692 0.512652 0.365061 0.114 Uiso 1 1 d G U . . .
O8 O 0.6887(8) 0.7401(4) 0.5241(7) 0.061(3) Uani 1 1 d . . . . .
O7 O 0.8486(11) 0.6998(6) 0.6724(9) 0.103(5) Uani 1 1 d . U . . .
O20 O 0.7746(6) 0.2792(3) 0.3101(6) 0.027(2) Uani 1 1 d . . . . .
O19 O 0.6407(6) 0.2353(3) 0.1326(6) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.8135(6) 0.7051(3) 0.3080(6) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.3783(7) 0.5015(3) 0.7354(6) 0.039(2) Uani 1 1 d . . . . .
O13 O 0.7289(6) 0.5328(3) 1.0346(6) 0.034(2) Uani 1 1 d . . . . .
O12 O 0.5420(7) 0.4040(3) 1.0413(7) 0.037(2) Uani 1 1 d . . . . .
O16 O 0.5134(7) 0.1600(4) 0.3164(6) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.9825(6) 0.6644(4) 0.4550(6) 0.040(2) Uani 1 1 d . . . . .
O11 O 0.5725(6) 0.3786(3) 0.8651(6) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.6428(6) 0.5908(3) 0.3816(6) 0.030(2) Uani 1 1 d . . . . .
O9 O 0.3934(6) 0.5457(4) 0.9178(6) 0.035(2) Uani 1 1 d . . . . .
O18 O 0.5049(7) 0.3619(3) 0.3169(7) 0.036(2) Uani 1 1 d . . . . .
O17 O 0.3709(7) 0.2982(4) 0.1723(7) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.6997(8) 0.3236(4) 0.4604(7) 0.026(2) Uani 1 1 d . . . . .
O3 O 0.8143(7) 0.5548(3) 0.5454(7) 0.036(2) Uani 1 1 d . . . . .
O14 O 0.7093(6) 0.5197(3) 0.8333(6) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.5570(8) 0.5127(4) 1.1051(7) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.5539(8) 0.4507(4) 0.7058(7) 0.031(3) Uani 1 1 d . . . . .
N8 N 0.6069(8) 0.7008(4) 0.3273(7) 0.029(3) Uani 1 1 d . . . . .
N2 N 0.9913(8) 0.6207(5) 0.6441(8) 0.040(3) Uani 1 1 d . . . . .
C56 C 0.6134(9) 0.1701(5) 0.4868(8) 0.027(3) Uani 1 1 d . . . . .
H56A H 0.620881 0.158679 0.554550 0.032 Uiso 1 1 calc R U . . .
H56B H 0.672999 0.156988 0.470749 0.032 Uiso 1 1 calc R U . . .
C58 C 0.6896(10) 0.3032(5) 0.5526(9) 0.029(3) Uani 1 1 d . . . . .
H58A H 0.622435 0.314143 0.556281 0.035 Uiso 1 1 calc R U . . .
H58B H 0.744637 0.318149 0.610161 0.035 Uiso 1 1 calc R U . . .
C55 C 0.5162(11) 0.1496(5) 0.4149(9) 0.040(4) Uani 1 1 d . . . . .
H55A H 0.512180 0.112134 0.424318 0.047 Uiso 1 1 calc R U . . .
H55B H 0.456361 0.165940 0.425897 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6428(9) 0.5455(5) 0.4350(10) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.592963 0.520625 0.392234 0.038 Uiso 1 1 calc R U . . .
H21B H 0.621833 0.553304 0.492717 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7504(11) 0.5227(5) 0.4699(10) 0.038(4) Uani 1 1 d . . . . .
H22A H 0.749207 0.487604 0.495713 0.046 Uiso 1 1 calc R U . . .
H22B H 0.776709 0.520860 0.414174 0.046 Uiso 1 1 calc R U . . .
C57 C 0.6966(10) 0.2462(5) 0.5590(9) 0.034(3) Uani 1 1 d . . . . .
H57A H 0.761877 0.234620 0.551867 0.041 Uiso 1 1 calc R U . . .
H57B H 0.695935 0.234682 0.624332 0.041 Uiso 1 1 calc R U . . .
C49 C 0.7999(10) 0.2752(5) 0.2221(9) 0.035(3) Uani 1 1 d . . . . .
H49A H 0.875565 0.272780 0.239551 0.042 Uiso 1 1 calc R U . . .
H49B H 0.775412 0.306041 0.180433 0.042 Uiso 1 1 calc R U . . .
C107 C -0.0544(10) 0.4763(5) 0.2267(10) 0.039(4) Uani 1 1 d . . . . .
H107 H -0.134485 0.483782 0.174413 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3176(11) 0.5436(6) 0.7435(10) 0.050(4) Uani 1 1 d . . . . .
H28A H 0.251510 0.543452 0.687111 0.061 Uiso 1 1 calc R U . . .
H28B H 0.354084 0.575972 0.741011 0.061 Uiso 1 1 calc R U . . .
C7 C 0.0309(9) 0.8249(5) -0.0323(9) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.012829 0.845168 -0.104921 0.034 Uiso 1 1 calc R U . . .
B9 B 0.1605(10) 0.7547(6) 0.1017(11) 0.031(4) Uani 1 1 d . . . . .
C17 C 0.6369(10) 0.7308(5) 0.2541(10) 0.037(3) Uani 1 1 d . . . . .
H17A H 0.660240 0.765240 0.282078 0.044 Uiso 1 1 calc R U . . .
H17B H 0.575355 0.735590 0.193863 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5431(9) 0.6570(5) 0.2770(9) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.569994 0.643343 0.226444 0.040 Uiso 1 1 calc R U . . .
H19B H 0.471703 0.668978 0.242340 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3880(11) 0.4998(6) 0.6390(9) 0.043(4) Uani 1 1 d . . . . .
H40A H 0.426413 0.530157 0.629236 0.052 Uiso 1 1 calc R U . . .
H40B H 0.318976 0.499698 0.586705 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4805(10) 0.2017(5) 0.0318(9) 0.036(3) Uani 1 1 d . . . . .
H52A H 0.447795 0.174742 -0.017531 0.044 Uiso 1 1 calc R U . . .
H52B H 0.462527 0.235310 -0.001744 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5932(11) 0.1951(5) 0.0650(10) 0.039(4) Uani 1 1 d . . . . .
H51A H 0.612739 0.161431 0.097932 0.047 Uiso 1 1 calc R U . . .
H51B H 0.616694 0.196338 0.007419 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5522(12) 0.3609(5) 0.7671(10) 0.043(4) Uani 1 1 d . . . . .
H37A H 0.476908 0.357366 0.732717 0.051 Uiso 1 1 calc R U . . .
H37B H 0.584310 0.326799 0.768481 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7198(10) 0.7067(5) 0.2255(9) 0.035(3) Uani 1 1 d . . . . .
H18A H 0.699111 0.671463 0.201156 0.042 Uiso 1 1 calc R U . . .
H18B H 0.730263 0.726651 0.171146 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5489(10) 0.7320(5) 0.3741(10) 0.038(4) Uani 1 1 d . . . . .
H6A H 0.513065 0.708960 0.406440 0.046 Uiso 1 1 calc R U . . .
H6B H 0.495690 0.751620 0.322344 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8077(9) 0.3212(6) 0.4654(10) 0.043(4) Uani 1 1 d . . . . .
H47A H 0.838453 0.288818 0.498328 0.051 Uiso 1 1 calc R U . . .
H47B H 0.846105 0.349904 0.507197 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7963(10) 0.5581(6) 0.9926(11) 0.045(4) Uani 1 1 d . . . . .
H25A H 0.864840 0.563314 1.044162 0.054 Uiso 1 1 calc R U . . .
H25B H 0.767759 0.592092 0.966488 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2968(9) 0.5410(6) 0.8379(9) 0.042(4) Uani 1 1 d . . . . .
H30A H 0.249910 0.569200 0.840957 0.051 Uiso 1 1 calc R U . . .
H30B H 0.263536 0.507965 0.842648 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6164(11) 0.4863(6) 0.6730(10) 0.041(4) Uani 1 1 d . . . . .
H29A H 0.579194 0.519304 0.655492 0.050 Uiso 1 1 calc R U . . .
H29B H 0.625127 0.472444 0.612258 0.050 Uiso 1 1 calc R U . . .
C46 C 0.6645(12) 0.3779(6) 0.4472(11) 0.049(4) Uani 1 1 d . . . . .
H46A H 0.689053 0.394195 0.397287 0.058 Uiso 1 1 calc R U . . .
H46B H 0.696445 0.396312 0.510573 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5851(12) 0.4206(6) 1.1421(10) 0.044(4) Uani 1 1 d . . . . .
H34A H 0.659860 0.427041 1.159658 0.053 Uiso 1 1 calc R U . . .
H34B H 0.575745 0.393584 1.186737 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5314(11) 0.4688(6) 1.1539(10) 0.044(4) Uani 1 1 d . . . . .
H33A H 0.455943 0.463180 1.126498 0.053 Uiso 1 1 calc R U . . .
H33B H 0.550128 0.476476 1.225370 0.053 Uiso 1 1 calc R U . . .
C1 C 0.0399(10) 0.8296(5) 0.1503(10) 0.038(4) Uani 1 1 d . . . . .
H1 H 0.027417 0.852950 0.210521 0.045 Uiso 1 1 calc R U . . .
C60 C 0.0402(15) 0.4815(8) -0.1300(16) 0.071(6) Uani 1 1 d . . . . .
N7 N 0.0002(16) 0.4569(7) -0.1976(14) 0.096(6) Uani 1 1 d . . . . .
N5 N 0.4366(8) 0.1991(4) 0.1127(7) 0.036(3) Uani 1 1 d . . . . .
C48 C 0.8219(11) 0.3241(6) 0.3662(10) 0.047(4) Uani 1 1 d . . . . .
H48A H 0.788987 0.355544 0.330551 0.056 Uiso 1 1 calc R U . . .
H48B H 0.896203 0.325096 0.375305 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0760(9) 0.6671(6) 0.5410(10) 0.041(4) Uani 1 1 d . . . . .
H14A H 1.077957 0.699744 0.576823 0.049 Uiso 1 1 calc R U . . .
H14B H 1.137140 0.665748 0.520218 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5958(11) 0.3988(5) 0.7123(9) 0.042(4) Uani 1 1 d . . . . .
H38A H 0.671523 0.400466 0.745894 0.050 Uiso 1 1 calc R U . . .
H38B H 0.582473 0.385764 0.644380 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8070(11) 0.5255(6) 0.9099(10) 0.044(4) Uani 1 1 d . . . . .
H26A H 0.856129 0.541899 0.882704 0.053 Uiso 1 1 calc R U . . .
H26B H 0.834597 0.491349 0.936009 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6594(10) 0.5317(6) 1.1630(9) 0.041(4) Uani 1 1 d . . . . .
H23A H 0.703916 0.501808 1.191851 0.050 Uiso 1 1 calc R U . . .
H23B H 0.653738 0.552280 1.218645 0.050 Uiso 1 1 calc R U . . .
C15 C 0.9913(10) 0.6870(6) 0.3698(10) 0.046(4) Uani 1 1 d . . . . .
H15A H 1.049408 0.671237 0.354837 0.055 Uiso 1 1 calc R U . . .
H15B H 1.005211 0.724127 0.381005 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5413(10) 0.6140(5) 0.3478(10) 0.038(3) Uani 1 1 d . . . . .
H20A H 0.524984 0.627906 0.404731 0.046 Uiso 1 1 calc R U . . .
H20B H 0.488386 0.588243 0.313646 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3966(12) 0.3709(6) 0.2754(12) 0.056(5) Uani 1 1 d . . . . .
H44A H 0.382744 0.408123 0.275717 0.067 Uiso 1 1 calc R U . . .
H44B H 0.361510 0.353480 0.316097 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7222(10) 0.4962(6) 0.7495(10) 0.044(4) Uani 1 1 d . . . . .
H27A H 0.760102 0.463422 0.769062 0.052 Uiso 1 1 calc R U . . .
H27B H 0.762458 0.518909 0.721438 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3559(11) 0.3515(6) 0.1738(13) 0.056(5) Uani 1 1 d . . . . .
H43A H 0.281344 0.359317 0.144822 0.067 Uiso 1 1 calc R U . . .
H43B H 0.391203 0.368781 0.133242 0.067 Uiso 1 1 calc R U . . .
C16 C 0.8931(10) 0.6790(6) 0.2847(10) 0.041(4) Uani 1 1 d . . . . .
H16A H 0.899319 0.693099 0.223094 0.050 Uiso 1 1 calc R U . . .
H16B H 0.877102 0.641950 0.274803 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5494(11) 0.3408(5) 0.9244(11) 0.046(4) Uani 1 1 d . . . . .
H36A H 0.581986 0.307920 0.917421 0.055 Uiso 1 1 calc R U . . .
H36B H 0.473912 0.335528 0.902344 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4454(11) 0.4513(6) 0.6334(10) 0.048(4) Uani 1 1 d . . . . .
H39A H 0.407611 0.421510 0.646370 0.058 Uiso 1 1 calc R U . . .
H39B H 0.447082 0.447698 0.565456 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9164(10) 0.5356(5) 0.5849(10) 0.042(4) Uani 1 1 d . . . . .
H2A H 0.948945 0.536186 0.533462 0.051 Uiso 1 1 calc R U . . .
H2B H 0.915594 0.499664 0.607038 0.051 Uiso 1 1 calc R U . . .
C50 C 0.7492(9) 0.2282(5) 0.1665(10) 0.035(3) Uani 1 1 d . . . . .
H50A H 0.772361 0.222481 0.109455 0.042 Uiso 1 1 calc R U . . .
H50B H 0.768352 0.197814 0.210276 0.042 Uiso 1 1 calc R U . . .
B112 B 0.0428(11) 0.5172(6) 0.2295(11) 0.028(4) Uani 1 1 d . . . . .
H112 H 0.002673 0.546462 0.171974 0.034 Uiso 1 1 calc R U . . .
B10 B 0.0229(11) 0.7311(6) 0.0620(11) 0.026(3) Uani 1 1 d . . . . .
B109 B 0.1313(11) 0.5196(6) 0.3535(11) 0.031(4) Uani 1 1 d . . . . .
B103 B -0.0424(14) 0.4527(7) 0.3386(13) 0.044(5) Uani 1 1 d . . . . .
H103 H -0.107684 0.443755 0.365175 0.053 Uiso 1 1 calc R U . . .
B110 B 0.1598(11) 0.4811(6) 0.2546(10) 0.032(4) Uani 1 1 d . . . . .
C35 C 0.5883(11) 0.3572(5) 1.0297(11) 0.043(4) Uani 1 1 d . . . . .
H35A H 0.572586 0.330453 1.071182 0.051 Uiso 1 1 calc R U . . .
H35B H 0.664064 0.361555 1.052207 0.051 Uiso 1 1 calc R U . . .
C41 C 0.3319(10) 0.2216(7) 0.0773(10) 0.052(5) Uani 1 1 d . . . . .
H41A H 0.294772 0.210252 0.121454 0.062 Uiso 1 1 calc R U . . .
H41B H 0.293892 0.208347 0.010130 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4247(13) 0.1392(7) 0.2441(11) 0.064(5) Uani 1 1 d . . . . .
H54A H 0.362208 0.157386 0.245074 0.077 Uiso 1 1 calc R U . . .
H54B H 0.417803 0.102397 0.257848 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3775(10) 0.5445(6) 1.0109(10) 0.043(4) Uani 1 1 d . . . . .
H31A H 0.349583 0.510701 1.020462 0.051 Uiso 1 1 calc R U . . .
H31B H 0.327395 0.571308 1.012581 0.051 Uiso 1 1 calc R U . . .
C101 C 0.0679(11) 0.4182(5) 0.3631(11) 0.044(4) Uani 1 1 d . . . . .
H101 H 0.076035 0.383003 0.410022 0.052 Uiso 1 1 calc R U . . .
B3 B 0.0851(11) 0.8596(6) 0.0706(11) 0.031(4) Uani 1 1 d . . . . .
H3 H 0.104371 0.901399 0.072606 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9767(10) 0.5686(5) 0.6710(11) 0.044(4) Uani 1 1 d . . . . .
H5A H 0.940449 0.569424 0.719465 0.053 Uiso 1 1 calc R U . . .
H5B H 1.045142 0.552788 0.703991 0.053 Uiso 1 1 calc R U . . .
B8 B 0.1555(12) 0.8133(6) 0.0348(11) 0.033(4) Uani 1 1 d . . . . .
H8 H 0.221583 0.824392 0.010829 0.040 Uiso 1 1 calc R U . . .
C13 C 1.0768(9) 0.6227(6) 0.6068(10) 0.045(4) Uani 1 1 d . . . . .
H13A H 1.076650 0.590606 0.569845 0.054 Uiso 1 1 calc R U . . .
H13B H 1.142115 0.623547 0.664158 0.054 Uiso 1 1 calc R U . . .
B102 B -0.0164(12) 0.4147(7) 0.2462(11) 0.036(4) Uani 1 1 d . . . . .
H102 H -0.064358 0.380395 0.212139 0.044 Uiso 1 1 calc R U . . .
C53 C 0.4367(13) 0.1455(6) 0.1426(10) 0.054(5) Uani 1 1 d . . . . .
H53A H 0.502231 0.129308 0.144691 0.064 Uiso 1 1 calc R U . . .
H53B H 0.379673 0.127242 0.092190 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7122(12) 0.5636(5) 1.1085(10) 0.048(4) Uani 1 1 d . . . . .
H24A H 0.668765 0.593486 1.077667 0.058 Uiso 1 1 calc R U . . .
H24B H 0.778843 0.576364 1.154848 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9150(13) 0.6690(7) 0.7526(10) 0.064(5) Uani 1 1 d . . . . .
H11A H 0.878409 0.637484 0.760132 0.077 Uiso 1 1 calc R U . . .
H11B H 0.934764 0.688476 0.815417 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3312(10) 0.2784(7) 0.0739(11) 0.053(5) Uani 1 1 d . . . . .
H42A H 0.374126 0.290549 0.035658 0.063 Uiso 1 1 calc R U . . .
H42B H 0.259941 0.290949 0.040617 0.063 Uiso 1 1 calc R U . . .
C45 C 0.5507(13) 0.3837(5) 0.4151(10) 0.052(5) Uani 1 1 d . . . . .
H45A H 0.524255 0.365685 0.462103 0.062 Uiso 1 1 calc R U . . .
H45B H 0.532340 0.420417 0.414148 0.062 Uiso 1 1 calc R U . . .
C32 C 0.4813(11) 0.5540(6) 1.0934(10) 0.042(4) Uani 1 1 d . . . . .
H32A H 0.510803 0.586456 1.079302 0.050 Uiso 1 1 calc R U . . .
H32B H 0.469112 0.558461 1.156833 0.050 Uiso 1 1 calc R U . . .
B111 B 0.0340(11) 0.4558(6) 0.1774(11) 0.028(4) Uani 1 1 d . . . . .
H111 H 0.016681 0.449327 0.096303 0.034 Uiso 1 1 calc R U . . .
C12 C 1.0103(11) 0.6549(7) 0.7292(10) 0.055(4) Uani 1 1 d . . . . .
H12A H 1.042523 0.686842 0.716536 0.066 Uiso 1 1 calc R U . . .
H12B H 1.060289 0.638251 0.788187 0.066 Uiso 1 1 calc R U . . .
B106 B 0.1190(12) 0.4163(6) 0.2699(12) 0.034(4) Uani 1 1 d . . . . .
H106 H 0.160424 0.382687 0.252644 0.041 Uiso 1 1 calc R U . . .
B5 B 0.0846(11) 0.7668(6) 0.1757(11) 0.033(4) Uani 1 1 d . . . . .
H5 H 0.103388 0.747048 0.248922 0.039 Uiso 1 1 calc R U . . .
C59 C 0.0880(12) 0.5149(7) -0.0456(12) 0.069(5) Uani 1 1 d . . . . .
H59A H 0.117256 0.545007 -0.067118 0.103 Uiso 1 1 calc R U . . .
H59B H 0.142974 0.496259 0.004947 0.103 Uiso 1 1 calc R U . . .
H59C H 0.036036 0.526066 -0.017733 0.103 Uiso 1 1 calc R U . . .
B104 B 0.0767(12) 0.4763(6) 0.4198(12) 0.040(4) Uani 1 1 d . . . . .
H104 H 0.090362 0.482020 0.500464 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6134(12) 0.7677(6) 0.4479(11) 0.050(4) Uani 1 1 d . . . . .
H8A H 0.647844 0.791763 0.415993 0.060 Uiso 1 1 calc R U . . .
H8B H 0.570005 0.788030 0.476474 0.060 Uiso 1 1 calc R U . . .
B11 B -0.0500(11) 0.7776(6) -0.0223(11) 0.027(4) Uani 1 1 d . . . . .
H11 H -0.121071 0.764974 -0.083707 0.033 Uiso 1 1 calc R U . . .
B108 B -0.0061(11) 0.5155(6) 0.3255(11) 0.029(4) Uani 1 1 d . . . . .
H108 H -0.049417 0.548708 0.341347 0.035 Uiso 1 1 calc R U . . .
B2 B -0.0444(14) 0.8382(7) 0.0335(12) 0.041(4) Uani 1 1 d . . . . .
H2 H -0.110994 0.865528 0.010603 0.049 Uiso 1 1 calc R U . . .
B6 B -0.0443(12) 0.7815(6) 0.0999(11) 0.032(4) Uani 1 1 d . . . . .
H6 H -0.110948 0.772124 0.124120 0.039 Uiso 1 1 calc R U . . .
B4 B 0.1648(13) 0.8166(6) 0.1602(12) 0.035(4) Uani 1 1 d . . . . .
H4 H 0.234796 0.829935 0.222077 0.043 Uiso 1 1 calc R U . . .
B105 B 0.1785(14) 0.4543(6) 0.3785(12) 0.036(4) Uani 1 1 d . . . . .
H105 H 0.257668 0.445663 0.431692 0.043 Uiso 1 1 calc R U . . .
B12 B 0.0722(11) 0.7626(7) -0.0240(11) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.083106 0.740507 -0.086401 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7407(17) 0.7682(9) 0.6097(15) 0.099(7) Uani 1 1 d . U . . .
H9A H 0.770517 0.799303 0.590544 0.118 Uiso 1 1 calc R U . . .
H9B H 0.689984 0.779716 0.639931 0.118 Uiso 1 1 calc R U . . .
C10 C 0.819(2) 0.7415(10) 0.6805(19) 0.133(9) Uani 1 1 d . U . . .
H10A H 0.880556 0.763956 0.697408 0.159 Uiso 1 1 calc R U . . .
H10B H 0.799041 0.740479 0.740257 0.159 Uiso 1 1 calc R U . . .
C62 C 0.062(2) 0.3827(17) 0.633(3) 0.114(16) Uiso 0.5 1 d D . P A 1
H62A H 0.024529 0.366804 0.672657 0.137 Uiso 0.5 1 calc R U P A 1
H62B H 0.017505 0.409193 0.589144 0.137 Uiso 0.5 1 calc R U P A 1
C63 C 0.160(3) 0.4054(15) 0.697(3) 0.105(15) Uiso 0.5 1 d D . P A 1
H63A H 0.162798 0.407859 0.766594 0.126 Uiso 0.5 1 calc R U P A 1
H63B H 0.171195 0.439886 0.673719 0.126 Uiso 0.5 1 calc R U P A 1
C65 C 0.238(3) 0.368(3) 0.688(4) 0.15(4) Uiso 0.3333 1 d D . P A 1
H65A H 0.303802 0.385252 0.694504 0.180 Uiso 0.3333 1 calc R U P A 1
H65B H 0.249863 0.340114 0.736435 0.180 Uiso 0.3333 1 calc R U P A 1
O21 O 0.190(3) 0.3522(13) 0.597(3) 0.123(12) Uiso 0.5 1 d D . P A 1
C61 C 0.092(3) 0.3438(18) 0.574(3) 0.13(2) Uiso 0.5 1 d D . P A 1
H61A H 0.078525 0.308716 0.592595 0.161 Uiso 0.5 1 calc R U P A 1
H61B H 0.055198 0.348856 0.502063 0.161 Uiso 0.5 1 calc R U P A 1
O64 O 0.111(3) 0.3379(16) 0.680(3) 0.088(12) Uiso 0.3333 1 d D . P B 2
C66 C 0.140(4) 0.373(3) 0.747(5) 0.18(4) Uiso 0.3333 1 d D . P B 2
H66A H 0.122925 0.363831 0.805697 0.220 Uiso 0.3333 1 calc R U P B 2
H66B H 0.109261 0.406574 0.720947 0.220 Uiso 0.3333 1 calc R U P B 2
C67 C 0.252(3) 0.374(2) 0.769(3) 0.079(17) Uiso 0.3333 1 d D . P B 2
H67A H 0.287787 0.351685 0.827453 0.094 Uiso 0.3333 1 calc R U P B 2
H67B H 0.279873 0.408924 0.782992 0.094 Uiso 0.3333 1 calc R U P B 2
C68 C 0.265(3) 0.353(3) 0.679(4) 0.075(18) Uiso 0.3333 1 d D . P B 2
H68A H 0.317839 0.325548 0.695601 0.090 Uiso 0.3333 1 calc R U P B 2
H68B H 0.285600 0.380374 0.642129 0.090 Uiso 0.3333 1 calc R U P B 2
C69 C 0.162(4) 0.332(3) 0.621(4) 0.13(3) Uiso 0.3333 1 d D . P B 2
H69A H 0.130497 0.351882 0.558776 0.152 Uiso 0.3333 1 calc R U P B 2
H69B H 0.166551 0.295630 0.604355 0.152 Uiso 0.3333 1 calc R U P B 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
K4 O15 2.810(8) . ?
K4 O20 2.821(8) . ?
K4 O19 2.831(8) . ?
K4 O16 2.791(10) . ?
K4 O18 2.853(9) . ?
K4 O17 2.815(9) . ?
K4 N6 3.019(10) . ?
K4 N5 2.997(11) . ?
K3 O10 2.816(9) . ?
K3 O13 2.839(9) . ?
K3 O12 2.874(9) . ?
K3 O11 2.772(9) . ?
K3 O9 2.835(9) . ?
K3 O14 2.858(9) . ?
K3 N4 2.996(10) . ?
K3 N3 2.960(10) . ?
K2 O8 2.782(10) . ?
K2 O7 2.786(12) . ?
K2 O5 2.855(8) . ?
K2 O6 2.711(8) . ?
K2 O4 2.783(9) . ?
K2 O3 2.852(9) . ?
K2 N8 3.013(10) . ?
K2 N2 3.039(11) . ?
K2 C10 3.50(3) . ?
K1 S3 3.166(5) . ?
K1 S4 3.225(5) . ?
K1 S2 3.208(5) . ?
K1 S1 3.174(5) . ?
K1 O1 3.108(10) . ?
K1 B112 3.368(14) . ?
K1 B109 3.588(16) . ?
S3 B109 1.828(16) . ?
S4 B110 1.806(15) . ?
S2 B10 1.828(15) . ?
S1 B9 1.847(15) . ?
O15 C56 1.425(14) . ?
O15 C57 1.431(14) . ?
O1 H1A 0.8957 . ?
O1 H1B 0.8967 . ?
O2 H2C 0.8705 . ?
O2 H2D 0.8712 . ?
O8 C8 1.419(16) . ?
O8 C9 1.40(2) . ?
O7 C11 1.445(19) . ?
O7 C10 1.18(2) . ?
O20 C49 1.429(13) . ?
O20 C48 1.442(15) . ?
O19 C51 1.425(14) . ?
O19 C50 1.419(14) . ?
O5 C18 1.423(14) . ?
O5 C16 1.427(14) . ?
O10 C28 1.411(16) . ?
O10 C40 1.440(14) . ?
O13 C25 1.436(15) . ?
O13 C24 1.413(14) . ?
O12 C34 1.431(16) . ?
O12 C35 1.413(15) . ?
O16 C55 1.432(14) . ?
O16 C54 1.414(16) . ?
O6 C14 1.448(14) . ?
O6 C15 1.402(14) . ?
O11 C37 1.417(14) . ?
O11 C36 1.409(15) . ?
O4 C21 1.410(14) . ?
O4 C20 1.449(14) . ?
O9 C30 1.434(14) . ?
O9 C31 1.431(14) . ?
O18 C44 1.427(16) . ?
O18 C45 1.450(16) . ?
O17 C43 1.407(17) . ?
O17 C42 1.425(17) . ?
N6 C58 1.481(14) . ?
N6 C47 1.471(15) . ?
N6 C46 1.485(17) . ?
O3 C22 1.413(14) . ?
O3 C2 1.418(15) . ?
O14 C26 1.426(15) . ?
O14 C27 1.417(15) . ?
N4 C33 1.448(17) . ?
N4 C23 1.458(16) . ?
N4 C32 1.470(16) . ?
N3 C29 1.454(16) . ?
N3 C38 1.462(16) . ?
N3 C39 1.501(17) . ?
N8 C17 1.482(15) . ?
N8 C19 1.471(16) . ?
N8 C6 1.460(15) . ?
N2 C5 1.444(17) . ?
N2 C13 1.458(16) . ?
N2 C12 1.465(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.482(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.489(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.498(17) . ?
C107 H107 1.1200 . ?
C107 B112 1.705(18) . ?
C107 B103 1.68(2) . ?
C107 B102 1.68(2) . ?
C107 B111 1.698(18) . ?
C107 B108 1.688(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.484(17) . ?
C7 H7 1.1200 . ?
C7 B3 1.674(19) . ?
C7 B8 1.685(19) . ?
C7 B11 1.703(18) . ?
C7 B2 1.67(2) . ?
C7 B12 1.71(2) . ?
B9 B10 1.890(19) . ?
B9 B8 1.79(2) . ?
B9 B5 1.76(2) . ?
B9 B4 1.81(2) . ?
B9 B12 1.81(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.485(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.507(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.473(18) . ?
C52 N5 1.489(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.513(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.462(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C27 1.518(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.49(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.500(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C1 H1 1.1200 . ?
C1 B3 1.68(2) . ?
C1 B5 1.74(2) . ?
C1 B2 1.70(2) . ?
C1 B6 1.692(19) . ?
C1 B4 1.72(2) . ?
C60 N7 1.14(2) . ?
C60 C59 1.46(3) . ?
N5 C41 1.480(17) . ?
N5 C53 1.461(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.494(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.495(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.496(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.46(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.484(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.503(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
B112 H112 1.1200 . ?
B112 B109 1.78(2) . ?
B112 B110 1.80(2) . ?
B112 B111 1.755(19) . ?
B112 B108 1.74(2) . ?
B10 B5 1.82(2) . ?
B10 B11 1.76(2) . ?
B10 B6 1.80(2) . ?
B10 B12 1.804(19) . ?
B109 B110 1.89(2) . ?
B109 B104 1.80(2) . ?
B109 B108 1.80(2) . ?
B109 B105 1.81(2) . ?
B103 H103 1.1200 . ?
B103 C101 1.70(2) . ?
B103 B102 1.79(2) . ?
B103 B104 1.77(2) . ?
B103 B108 1.74(2) . ?
B110 B111 1.83(2) . ?
B110 B106 1.82(2) . ?
B110 B105 1.85(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.48(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.535(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.533(19) . ?
C101 H101 1.1200 . ?
C101 B102 1.69(2) . ?
C101 B106 1.72(2) . ?
C101 B104 1.71(2) . ?
C101 B105 1.74(2) . ?
B3 H3 1.1200 . ?
B3 B8 1.74(2) . ?
B3 B2 1.77(2) . ?
B3 B4 1.77(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
B8 H8 1.1200 . ?
B8 B4 1.77(2) . ?
B8 B12 1.76(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
B102 H102 1.1200 . ?
B102 B111 1.76(2) . ?
B102 B106 1.78(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.51(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
B111 H111 1.1200 . ?
B111 B106 1.77(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
B106 H106 1.1200 . ?
B106 B105 1.79(2) . ?
B5 H5 1.1200 . ?
B5 B6 1.78(2) . ?
B5 B4 1.77(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
B104 H104 1.1200 . ?
B104 B108 1.77(2) . ?
B104 B105 1.80(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
B11 H11 1.1200 . ?
B11 B2 1.76(2) . ?
B11 B6 1.73(2) . ?
B11 B12 1.742(19) . ?
B108 H108 1.1200 . ?
B2 H2 1.1200 . ?
B2 B6 1.76(2) . ?
B6 H6 1.1200 . ?
B4 H4 1.1200 . ?
B105 H105 1.1200 . ?
B12 H12 1.1200 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.39(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.478(17) . ?
C62 C61 1.469(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.480(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 O21 1.31(3) . ?
O21 C61 1.30(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O64 C66 1.29(3) . ?
O64 C69 1.29(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.465(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.471(18) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.481(18) . ?
C69 H69A 0.9900 . ?
C69 H69B 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
O15 K4 O20 94.6(2) . . ?
O15 K4 O19 133.9(2) . . ?
O15 K4 O18 97.6(2) . . ?
O15 K4 O17 122.3(3) . . ?
O15 K4 N6 60.0(3) . . ?
O15 K4 N5 121.2(3) . . ?
O20 K4 O19 60.0(2) . . ?
O20 K4 O18 99.7(3) . . ?
O20 K4 N6 60.3(2) . . ?
O20 K4 N5 118.8(3) . . ?
O19 K4 O18 122.7(2) . . ?
O19 K4 N6 119.5(3) . . ?
O19 K4 N5 59.4(3) . . ?
O16 K4 O15 61.1(2) . . ?
O16 K4 O20 117.1(3) . . ?
O16 K4 O19 94.9(2) . . ?
O16 K4 O18 137.6(3) . . ?
O16 K4 O17 99.5(3) . . ?
O16 K4 N6 120.3(3) . . ?
O16 K4 N5 60.8(3) . . ?
O18 K4 N6 60.1(3) . . ?
O18 K4 N5 119.7(3) . . ?
O17 K4 O20 137.9(3) . . ?
O17 K4 O19 98.8(3) . . ?
O17 K4 O18 59.3(3) . . ?
O17 K4 N6 118.8(3) . . ?
O17 K4 N5 61.2(3) . . ?
N5 K4 N6 178.7(3) . . ?
O10 K3 O13 140.1(3) . . ?
O10 K3 O12 119.1(3) . . ?
O10 K3 O9 59.6(2) . . ?
O10 K3 O14 99.3(3) . . ?
O10 K3 N4 120.3(3) . . ?
O10 K3 N3 60.7(3) . . ?
O13 K3 O12 96.3(3) . . ?
O13 K3 O14 59.7(3) . . ?
O13 K3 N4 60.3(3) . . ?
O13 K3 N3 118.7(3) . . ?
O12 K3 N4 60.6(3) . . ?
O12 K3 N3 119.4(3) . . ?
O11 K3 O10 96.9(3) . . ?
O11 K3 O13 118.0(3) . . ?
O11 K3 O12 59.2(3) . . ?
O11 K3 O9 135.7(3) . . ?
O11 K3 O14 97.5(3) . . ?
O11 K3 N4 119.0(3) . . ?
O11 K3 N3 60.8(3) . . ?
O9 K3 O13 100.6(3) . . ?
O9 K3 O12 97.7(3) . . ?
O9 K3 O14 121.6(3) . . ?
O9 K3 N4 61.5(3) . . ?
O9 K3 N3 119.4(3) . . ?
O14 K3 O12 135.8(3) . . ?
O14 K3 N4 119.1(3) . . ?
O14 K3 N3 60.1(3) . . ?
N3 K3 N4 179.0(3) . . ?
O8 K2 O7 58.0(3) . . ?
O8 K2 O5 94.7(3) . . ?
O8 K2 O4 102.6(3) . . ?
O8 K2 O3 130.0(3) . . ?
O8 K2 N8 58.8(3) . . ?
O8 K2 N2 119.0(3) . . ?
O8 K2 C10 42.0(5) . . ?
O7 K2 O5 129.4(4) . . ?
O7 K2 O3 94.9(4) . . ?
O7 K2 N8 116.6(3) . . ?
O7 K2 N2 61.3(4) . . ?
O7 K2 C10 17.3(5) . . ?
O5 K2 N8 60.6(3) . . ?
O5 K2 N2 120.0(3) . . ?
O5 K2 C10 116.7(5) . . ?
O6 K2 O8 127.0(3) . . ?
O6 K2 O7 101.3(4) . . ?
O6 K2 O5 59.5(2) . . ?
O6 K2 O4 123.4(3) . . ?
O6 K2 O3 97.0(3) . . ?
O6 K2 N8 120.1(3) . . ?
O6 K2 N2 60.6(3) . . ?
O6 K2 C10 105.8(5) . . ?
O4 K2 O7 129.9(4) . . ?
O4 K2 O5 95.0(2) . . ?
O4 K2 O3 61.0(3) . . ?
O4 K2 N8 61.4(3) . . ?
O4 K2 N2 120.2(3) . . ?
O4 K2 C10 130.4(5) . . ?
O3 K2 O5 131.2(3) . . ?
O3 K2 N8 122.0(3) . . ?
O3 K2 N2 59.4(3) . . ?
O3 K2 C10 110.6(5) . . ?
N8 K2 N2 177.8(3) . . ?
N8 K2 C10 100.7(5) . . ?
N2 K2 C10 77.1(5) . . ?
S3 K1 S4 76.90(12) . . ?
S3 K1 S2 119.10(13) . . ?
S3 K1 S1 128.42(14) . . ?
S3 K1 B112 58.5(3) . . ?
S3 K1 B109 30.6(3) . . ?
S4 K1 B112 58.0(3) . . ?
S4 K1 B109 57.4(3) . . ?
S2 K1 S4 126.71(14) . . ?
S2 K1 B112 86.3(3) . . ?
S2 K1 B109 109.4(2) . . ?
S1 K1 S4 132.53(14) . . ?
S1 K1 S2 79.80(11) . . ?
S1 K1 B112 166.0(3) . . ?
S1 K1 B109 159.0(3) . . ?
O1 K1 S3 171.2(2) . . ?
O1 K1 S4 95.9(2) . . ?
O1 K1 S2 61.2(2) . . ?
O1 K1 S1 60.3(2) . . ?
O1 K1 B112 113.4(3) . . ?
O1 K1 B109 140.7(3) . . ?
B112 K1 B109 29.5(3) . . ?
B109 S3 K1 87.6(5) . . ?
B110 S4 K1 86.6(5) . . ?
B10 S2 K1 99.4(5) . . ?
B9 S1 K1 98.8(5) . . ?
C56 O15 K4 112.0(6) . . ?
C56 O15 C57 110.7(9) . . ?
C57 O15 K4 118.6(7) . . ?
K1 O1 H1A 127.4 . . ?
K1 O1 H1B 127.4 . . ?
H1A O1 H1B 105.1 . . ?
H2C O2 H2D 104.4 . . ?
C8 O8 K2 121.8(8) . . ?
C9 O8 K2 115.8(10) . . ?
C9 O8 C8 115.5(13) . . ?
C11 O7 K2 116.4(10) . . ?
C10 O7 K2 118.0(15) . . ?
C10 O7 C11 125.4(17) . . ?
C49 O20 K4 115.8(7) . . ?
C49 O20 C48 110.6(9) . . ?
C48 O20 K4 116.8(7) . . ?
C51 O19 K4 120.0(7) . . ?
C50 O19 K4 112.7(7) . . ?
C50 O19 C51 108.7(9) . . ?
C18 O5 K2 115.1(7) . . ?
C18 O5 C16 111.8(9) . . ?
C16 O5 K2 107.7(7) . . ?
C28 O10 K3 115.5(7) . . ?
C28 O10 C40 111.2(10) . . ?
C40 O10 K3 118.9(7) . . ?
C25 O13 K3 117.8(7) . . ?
C24 O13 K3 116.3(8) . . ?
C24 O13 C25 110.7(11) . . ?
C34 O12 K3 112.6(7) . . ?
C35 O12 K3 113.0(7) . . ?
C35 O12 C34 109.4(10) . . ?
C55 O16 K4 114.1(7) . . ?
C54 O16 K4 117.2(8) . . ?
C54 O16 C55 112.0(10) . . ?
C14 O6 K2 118.9(7) . . ?
C15 O6 K2 121.2(7) . . ?
C15 O6 C14 113.9(9) . . ?
C37 O11 K3 121.0(7) . . ?
C36 O11 K3 119.9(7) . . ?
C36 O11 C37 111.6(10) . . ?
C21 O4 K2 113.4(7) . . ?
C21 O4 C20 110.4(9) . . ?
C20 O4 K2 113.0(7) . . ?
C30 O9 K3 115.2(7) . . ?
C31 O9 K3 115.5(7) . . ?
C31 O9 C30 110.3(9) . . ?
C44 O18 K4 114.5(8) . . ?
C44 O18 C45 112.6(11) . . ?
C45 O18 K4 117.1(8) . . ?
C43 O17 K4 116.9(8) . . ?
C43 O17 C42 111.3(12) . . ?
C42 O17 K4 114.8(8) . . ?
C58 N6 K4 108.9(7) . . ?
C58 N6 C46 109.2(10) . . ?
C47 N6 K4 109.6(7) . . ?
C47 N6 C58 110.4(10) . . ?
C47 N6 C46 109.2(10) . . ?
C46 N6 K4 109.5(8) . . ?
C22 O3 K2 111.1(7) . . ?
C22 O3 C2 111.7(10) . . ?
C2 O3 K2 114.9(7) . . ?
C26 O14 K3 113.1(7) . . ?
C27 O14 K3 118.8(8) . . ?
C27 O14 C26 109.8(10) . . ?
C33 N4 K3 109.3(8) . . ?
C33 N4 C23 110.0(11) . . ?
C33 N4 C32 110.5(10) . . ?
C23 N4 K3 109.4(7) . . ?
C23 N4 C32 109.2(11) . . ?
C32 N4 K3 108.3(7) . . ?
C29 N3 K3 109.8(8) . . ?
C29 N3 C38 110.1(10) . . ?
C29 N3 C39 109.3(11) . . ?
C38 N3 K3 108.8(7) . . ?
C38 N3 C39 109.5(11) . . ?
C39 N3 K3 109.3(7) . . ?
C17 N8 K2 109.1(7) . . ?
C19 N8 K2 108.0(7) . . ?
C19 N8 C17 109.2(10) . . ?
C6 N8 K2 109.9(7) . . ?
C6 N8 C17 111.5(10) . . ?
C6 N8 C19 109.1(10) . . ?
C5 N2 K2 110.4(7) . . ?
C5 N2 C13 109.8(11) . . ?
C5 N2 C12 110.4(11) . . ?
C13 N2 K2 108.4(7) . . ?
C13 N2 C12 110.6(11) . . ?
C12 N2 K2 107.1(8) . . ?
O15 C56 H56A 109.9 . . ?
O15 C56 H56B 109.9 . . ?
O15 C56 C55 108.8(10) . . ?
H56A C56 H56B 108.3 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
N6 C58 H58A 109.0 . . ?
N6 C58 H58B 109.0 . . ?
N6 C58 C57 112.9(10) . . ?
H58A C58 H58B 107.8 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
O16 C55 C56 109.3(10) . . ?
O16 C55 H55A 109.8 . . ?
O16 C55 H55B 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
O4 C21 H21A 109.9 . . ?
O4 C21 H21B 109.9 . . ?
O4 C21 C22 108.8(10) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O3 C22 C21 107.7(11) . . ?
O3 C22 H22A 110.2 . . ?
O3 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
O15 C57 C58 109.0(11) . . ?
O15 C57 H57A 109.9 . . ?
O15 C57 H57B 109.9 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O20 C49 H49A 109.9 . . ?
O20 C49 H49B 109.9 . . ?
O20 C49 C50 108.7(10) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
B112 C107 H107 119.6 . . ?
B103 C107 H107 117.1 . . ?
B103 C107 B112 113.1(11) . . ?
B103 C107 B102 64.4(9) . . ?
B103 C107 B111 116.1(11) . . ?
B103 C107 B108 62.3(9) . . ?
B102 C107 H107 117.2 . . ?
B102 C107 B112 113.3(11) . . ?
B102 C107 B111 62.7(8) . . ?
B102 C107 B108 115.3(11) . . ?
B111 C107 H107 117.4 . . ?
B111 C107 B112 62.1(8) . . ?
B108 C107 H107 118.1 . . ?
B108 C107 B112 61.5(8) . . ?
B108 C107 B111 114.3(10) . . ?
O10 C28 H28A 109.6 . . ?
O10 C28 H28B 109.6 . . ?
O10 C28 C30 110.5(12) . . ?
H28A C28 H28B 108.1 . . ?
C30 C28 H28A 109.6 . . ?
C30 C28 H28B 109.6 . . ?
B3 C7 H7 117.2 . . ?
B3 C7 B8 62.3(9) . . ?
B3 C7 B11 115.0(10) . . ?
B3 C7 B12 114.5(10) . . ?
B8 C7 H7 118.3 . . ?
B8 C7 B11 113.1(10) . . ?
B8 C7 B12 62.6(9) . . ?
B11 C7 H7 118.6 . . ?
B11 C7 B12 61.4(8) . . ?
B2 C7 H7 116.7 . . ?
B2 C7 B3 64.0(9) . . ?
B2 C7 B8 115.3(10) . . ?
B2 C7 B11 63.0(8) . . ?
B2 C7 B12 114.6(10) . . ?
B12 C7 H7 118.3 . . ?
S1 B9 B10 127.9(10) . . ?
B8 B9 S1 119.3(9) . . ?
B8 B9 B10 105.5(10) . . ?
B8 B9 B4 58.7(9) . . ?
B8 B9 B12 58.6(9) . . ?
B5 B9 S1 124.9(10) . . ?
B5 B9 B10 59.6(8) . . ?
B5 B9 B8 104.6(11) . . ?
B5 B9 B4 59.4(9) . . ?
B5 B9 B12 104.3(10) . . ?
B4 B9 S1 117.6(9) . . ?
B4 B9 B10 107.4(10) . . ?
B12 B9 S1 125.8(10) . . ?
B12 B9 B10 58.3(7) . . ?
B12 B9 B4 105.4(11) . . ?
N8 C17 H17A 108.8 . . ?
N8 C17 H17B 108.8 . . ?
N8 C17 C18 113.9(11) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N8 C19 H19A 109.0 . . ?
N8 C19 H19B 109.0 . . ?
N8 C19 C20 112.8(10) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
O10 C40 H40A 110.2 . . ?
O10 C40 H40B 110.2 . . ?
O10 C40 C39 107.7(11) . . ?
H40A C40 H40B 108.5 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H52A C52 H52B 107.6 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C51 C52 N5 114.3(11) . . ?
N5 C52 H52A 108.7 . . ?
N5 C52 H52B 108.7 . . ?
O19 C51 C52 108.8(10) . . ?
O19 C51 H51A 109.9 . . ?
O19 C51 H51B 109.9 . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O11 C37 H37A 109.8 . . ?
O11 C37 H37B 109.8 . . ?
O11 C37 C38 109.2(11) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O5 C18 C17 110.4(11) . . ?
O5 C18 H18A 109.6 . . ?
O5 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N8 C6 H6A 108.9 . . ?
N8 C6 H6B 108.9 . . ?
N8 C6 C8 113.3(12) . . ?
H6A C6 H6B 107.7 . . ?
C8 C6 H6A 108.9 . . ?
C8 C6 H6B 108.9 . . ?
N6 C47 H47A 108.7 . . ?
N6 C47 H47B 108.7 . . ?
N6 C47 C48 114.4(11) . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
O13 C25 H25A 109.8 . . ?
O13 C25 H25B 109.8 . . ?
O13 C25 C26 109.2(11) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
O9 C30 C28 108.0(10) . . ?
O9 C30 H30A 110.1 . . ?
O9 C30 H30B 110.1 . . ?
C28 C30 H30A 110.1 . . ?
C28 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N3 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
N3 C29 C27 113.9(11) . . ?
H29A C29 H29B 107.7 . . ?
C27 C29 H29A 108.8 . . ?
C27 C29 H29B 108.8 . . ?
N6 C46 H46A 108.8 . . ?
N6 C46 H46B 108.8 . . ?
N6 C46 C45 113.6(11) . . ?
H46A C46 H46B 107.7 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
O12 C34 H34A 110.0 . . ?
O12 C34 H34B 110.0 . . ?
O12 C34 C33 108.6(11) . . ?
H34A C34 H34B 108.4 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
N4 C33 C34 113.2(11) . . ?
N4 C33 H33A 108.9 . . ?
N4 C33 H33B 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
B3 C1 H1 117.9 . . ?
B3 C1 B5 113.1(10) . . ?
B3 C1 B2 63.3(9) . . ?
B3 C1 B6 114.5(11) . . ?
B3 C1 B4 63.0(8) . . ?
B5 C1 H1 119.2 . . ?
B2 C1 H1 117.3 . . ?
B2 C1 B5 113.8(11) . . ?
B2 C1 B4 115.7(11) . . ?
B6 C1 H1 117.9 . . ?
B6 C1 B5 62.4(9) . . ?
B6 C1 B2 62.5(9) . . ?
B6 C1 B4 114.4(11) . . ?
B4 C1 H1 117.5 . . ?
B4 C1 B5 61.6(8) . . ?
N7 C60 C59 177(2) . . ?
C52 N5 K4 110.1(7) . . ?
C41 N5 K4 107.9(8) . . ?
C41 N5 C52 109.1(10) . . ?
C53 N5 K4 108.9(7) . . ?
C53 N5 C52 108.3(11) . . ?
C53 N5 C41 112.5(12) . . ?
O20 C48 C47 107.9(11) . . ?
O20 C48 H48A 110.1 . . ?
O20 C48 H48B 110.1 . . ?
C47 C48 H48A 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O6 C14 H14A 110.0 . . ?
O6 C14 H14B 110.0 . . ?
O6 C14 C13 108.2(10) . . ?
H14A C14 H14B 108.4 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
N3 C38 C37 114.6(11) . . ?
N3 C38 H38A 108.6 . . ?
N3 C38 H38B 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
O14 C26 C25 110.1(11) . . ?
O14 C26 H26A 109.6 . . ?
O14 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N4 C23 H23A 108.2 . . ?
N4 C23 H23B 108.2 . . ?
N4 C23 C24 116.3(11) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
O6 C15 H15A 109.8 . . ?
O6 C15 H15B 109.8 . . ?
O6 C15 C16 109.3(10) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
O4 C20 C19 107.1(10) . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O18 C44 H44A 109.6 . . ?
O18 C44 H44B 109.6 . . ?
O18 C44 C43 110.3(12) . . ?
H44A C44 H44B 108.1 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
O14 C27 C29 108.5(10) . . ?
O14 C27 H27A 110.0 . . ?
O14 C27 H27B 110.0 . . ?
C29 C27 H27A 110.0 . . ?
C29 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O17 C43 C44 110.4(13) . . ?
O17 C43 H43A 109.6 . . ?
O17 C43 H43B 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
O5 C16 C15 107.2(11) . . ?
O5 C16 H16A 110.3 . . ?
O5 C16 H16B 110.3 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O11 C36 H36A 109.7 . . ?
O11 C36 H36B 109.7 . . ?
O11 C36 C35 109.8(11) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
N3 C39 C40 113.0(12) . . ?
N3 C39 H39A 109.0 . . ?
N3 C39 H39B 109.0 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
O3 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
O3 C2 C5 108.6(11) . . ?
H2A C2 H2B 108.4 . . ?
C5 C2 H2A 110.0 . . ?
C5 C2 H2B 110.0 . . ?
O19 C50 C49 108.7(10) . . ?
O19 C50 H50A 110.0 . . ?
O19 C50 H50B 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.3 . . ?
K1 B112 H112 64.4 . . ?
C107 B112 K1 167.2(9) . . ?
C107 B112 H112 102.9 . . ?
C107 B112 B109 107.9(10) . . ?
C107 B112 B110 108.9(11) . . ?
C107 B112 B111 58.7(8) . . ?
C107 B112 B108 58.8(8) . . ?
B109 B112 K1 82.1(7) . . ?
B109 B112 H112 135.2 . . ?
B109 B112 B110 63.8(8) . . ?
B110 B112 K1 82.4(7) . . ?
B110 B112 H112 133.3 . . ?
B111 B112 K1 125.5(8) . . ?
B111 B112 H112 111.2 . . ?
B111 B112 B109 112.4(11) . . ?
B111 B112 B110 62.1(8) . . ?
B108 B112 K1 123.0(8) . . ?
B108 B112 H112 112.1 . . ?
B108 B112 B109 61.7(8) . . ?
B108 B112 B110 113.4(11) . . ?
B108 B112 B111 109.1(10) . . ?
S2 B10 B9 125.8(10) . . ?
B5 B10 S2 125.7(9) . . ?
B5 B10 B9 56.7(8) . . ?
B11 B10 S2 121.7(10) . . ?
B11 B10 B9 105.0(10) . . ?
B11 B10 B5 104.2(10) . . ?
B11 B10 B6 58.3(8) . . ?
B11 B10 B12 58.4(8) . . ?
B6 B10 S2 122.6(9) . . ?
B6 B10 B9 103.9(10) . . ?
B6 B10 B5 58.9(8) . . ?
B6 B10 B12 103.4(10) . . ?
B12 B10 S2 125.0(10) . . ?
B12 B10 B9 58.6(8) . . ?
B12 B10 B5 102.3(10) . . ?
S3 B109 K1 61.8(4) . . ?
S3 B109 B110 124.3(10) . . ?
B112 B109 K1 68.4(6) . . ?
B112 B109 S3 124.7(10) . . ?
B112 B109 B110 58.5(8) . . ?
B112 B109 B104 103.9(10) . . ?
B112 B109 B108 57.9(8) . . ?
B112 B109 B105 104.0(11) . . ?
B110 B109 K1 75.2(7) . . ?
B104 B109 K1 169.4(9) . . ?
B104 B109 S3 121.4(10) . . ?
B104 B109 B110 107.5(11) . . ?
B104 B109 B108 58.6(8) . . ?
B104 B109 B105 59.7(9) . . ?
B108 B109 K1 110.8(8) . . ?
B108 B109 S3 120.7(10) . . ?
B108 B109 B110 106.1(10) . . ?
B108 B109 B105 105.5(11) . . ?
B105 B109 K1 128.2(9) . . ?
B105 B109 S3 124.9(9) . . ?
B105 B109 B110 59.8(8) . . ?
C107 B103 H103 125.5 . . ?
C107 B103 C101 100.2(11) . . ?
C107 B103 B102 57.9(9) . . ?
C107 B103 B104 105.5(12) . . ?
C107 B103 B108 59.2(9) . . ?
C101 B103 H103 126.1 . . ?
C101 B103 B102 57.7(9) . . ?
C101 B103 B104 58.9(9) . . ?
C101 B103 B108 104.4(11) . . ?
B102 B103 H103 122.1 . . ?
B104 B103 H103 121.5 . . ?
B104 B103 B102 107.7(12) . . ?
B108 B103 H103 121.9 . . ?
B108 B103 B102 107.5(11) . . ?
B108 B103 B104 60.4(9) . . ?
S4 B110 B109 125.6(10) . . ?
S4 B110 B111 122.0(9) . . ?
S4 B110 B106 123.2(10) . . ?
S4 B110 B105 126.1(10) . . ?
B112 B110 S4 125.2(10) . . ?
B112 B110 B109 57.7(8) . . ?
B112 B110 B111 57.8(8) . . ?
B112 B110 B106 102.4(10) . . ?
B112 B110 B105 102.0(10) . . ?
B111 B110 B109 104.2(10) . . ?
B111 B110 B105 103.6(10) . . ?
B106 B110 B109 104.3(10) . . ?
B106 B110 B111 57.9(8) . . ?
B106 B110 B105 58.5(8) . . ?
B105 B110 B109 58.0(8) . . ?
O12 C35 C36 110.5(11) . . ?
O12 C35 H35A 109.6 . . ?
O12 C35 H35B 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N5 C41 H41A 108.8 . . ?
N5 C41 H41B 108.8 . . ?
N5 C41 C42 113.7(11) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
O16 C54 H54A 110.1 . . ?
O16 C54 H54B 110.1 . . ?
O16 C54 C53 107.8(12) . . ?
H54A C54 H54B 108.5 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
O9 C31 H31A 110.0 . . ?
O9 C31 H31B 110.0 . . ?
O9 C31 C32 108.4(10) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
B103 C101 H101 117.0 . . ?
B103 C101 B106 115.7(12) . . ?
B103 C101 B104 62.5(9) . . ?
B103 C101 B105 115.1(11) . . ?
B102 C101 B103 63.9(9) . . ?
B102 C101 H101 116.6 . . ?
B102 C101 B106 63.1(9) . . ?
B102 C101 B104 115.8(12) . . ?
B102 C101 B105 115.4(11) . . ?
B106 C101 H101 117.6 . . ?
B106 C101 B105 62.3(8) . . ?
B104 C101 H101 117.6 . . ?
B104 C101 B106 114.7(10) . . ?
B104 C101 B105 62.9(9) . . ?
B105 C101 H101 117.7 . . ?
C7 B3 C1 101.2(10) . . ?
C7 B3 H3 125.4 . . ?
C7 B3 B8 59.2(8) . . ?
C7 B3 B2 57.8(8) . . ?
C7 B3 B4 106.1(11) . . ?
C1 B3 H3 125.3 . . ?
C1 B3 B8 105.0(11) . . ?
C1 B3 B2 58.9(8) . . ?
C1 B3 B4 59.5(9) . . ?
B8 B3 H3 122.1 . . ?
B8 B3 B2 107.6(11) . . ?
B8 B3 B4 60.4(9) . . ?
B2 B3 H3 121.4 . . ?
B2 B3 B4 109.2(11) . . ?
B4 B3 H3 120.9 . . ?
N2 C5 C2 114.0(11) . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C2 C5 H5A 108.8 . . ?
C2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 B8 B9 107.6(11) . . ?
C7 B8 B3 58.6(8) . . ?
C7 B8 H8 123.9 . . ?
C7 B8 B4 105.9(10) . . ?
C7 B8 B12 59.4(8) . . ?
B9 B8 H8 120.1 . . ?
B3 B8 B9 110.7(11) . . ?
B3 B8 H8 120.8 . . ?
B3 B8 B4 60.8(9) . . ?
B3 B8 B12 108.8(11) . . ?
B4 B8 B9 61.2(8) . . ?
B4 B8 H8 121.5 . . ?
B12 B8 B9 61.2(9) . . ?
B12 B8 H8 120.9 . . ?
B12 B8 B4 109.4(11) . . ?
N2 C13 C14 115.5(12) . . ?
N2 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C107 B102 B103 57.6(9) . . ?
C107 B102 C101 100.6(11) . . ?
C107 B102 H102 125.9 . . ?
C107 B102 B111 59.1(8) . . ?
C107 B102 B106 104.8(11) . . ?
B103 B102 H102 121.7 . . ?
C101 B102 B103 58.4(9) . . ?
C101 B102 H102 125.4 . . ?
C101 B102 B111 105.0(11) . . ?
C101 B102 B106 59.4(9) . . ?
B111 B102 B103 107.6(11) . . ?
B111 B102 H102 122.0 . . ?
B111 B102 B106 60.0(8) . . ?
B106 B102 B103 108.2(12) . . ?
B106 B102 H102 121.7 . . ?
N5 C53 C54 113.2(12) . . ?
N5 C53 H53A 108.9 . . ?
N5 C53 H53B 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
O13 C24 C23 108.3(11) . . ?
O13 C24 H24A 110.0 . . ?
O13 C24 H24B 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
O7 C11 H11A 110.0 . . ?
O7 C11 H11B 110.0 . . ?
O7 C11 C12 108.6(13) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O17 C42 C41 109.4(12) . . ?
O17 C42 H42A 109.8 . . ?
O17 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O18 C45 C46 108.7(11) . . ?
O18 C45 H45A 110.0 . . ?
O18 C45 H45B 110.0 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
N4 C32 C31 114.1(11) . . ?
N4 C32 H32A 108.7 . . ?
N4 C32 H32B 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C107 B111 B112 59.1(8) . . ?
C107 B111 B110 107.6(10) . . ?
C107 B111 B102 58.3(8) . . ?
C107 B111 H111 123.9 . . ?
C107 B111 B106 104.8(11) . . ?
B112 B111 B110 60.1(8) . . ?
B112 B111 B102 107.3(10) . . ?
B112 B111 H111 122.7 . . ?
B112 B111 B106 106.3(11) . . ?
B110 B111 H111 120.1 . . ?
B102 B111 B110 110.9(11) . . ?
B102 B111 H111 120.8 . . ?
B102 B111 B106 60.7(9) . . ?
B106 B111 B110 60.7(9) . . ?
B106 B111 H111 122.9 . . ?
N2 C12 C11 114.6(12) . . ?
N2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
B110 B106 H106 119.7 . . ?
C101 B106 B110 107.3(10) . . ?
C101 B106 B102 57.5(8) . . ?
C101 B106 B111 103.0(11) . . ?
C101 B106 H106 125.1 . . ?
C101 B106 B105 59.5(9) . . ?
B102 B106 B110 110.3(11) . . ?
B102 B106 H106 121.6 . . ?
B102 B106 B105 108.3(11) . . ?
B111 B106 B110 61.4(8) . . ?
B111 B106 B102 59.3(8) . . ?
B111 B106 H106 123.1 . . ?
B111 B106 B105 108.6(11) . . ?
B105 B106 B110 61.5(8) . . ?
B105 B106 H106 120.7 . . ?
B9 B5 B10 63.7(8) . . ?
B9 B5 H5 119.6 . . ?
B9 B5 B6 110.3(10) . . ?
B9 B5 B4 61.7(9) . . ?
C1 B5 B9 106.5(10) . . ?
C1 B5 B10 105.7(10) . . ?
C1 B5 H5 125.3 . . ?
C1 B5 B6 57.4(8) . . ?
C1 B5 B4 58.5(9) . . ?
B10 B5 H5 119.7 . . ?
B6 B5 B10 60.0(8) . . ?
B6 B5 H5 122.2 . . ?
B4 B5 B10 112.4(10) . . ?
B4 B5 H5 120.3 . . ?
B4 B5 B6 107.6(11) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
B109 B104 H104 121.0 . . ?
B103 B104 B109 109.5(11) . . ?
B103 B104 H104 121.1 . . ?
B103 B104 B105 109.1(11) . . ?
C101 B104 B109 106.1(11) . . ?
C101 B104 B103 58.5(9) . . ?
C101 B104 H104 124.8 . . ?
C101 B104 B108 103.1(11) . . ?
C101 B104 B105 59.6(8) . . ?
B108 B104 B109 60.7(8) . . ?
B108 B104 B103 59.0(9) . . ?
B108 B104 H104 123.5 . . ?
B108 B104 B105 107.7(11) . . ?
B105 B104 B109 60.4(9) . . ?
B105 B104 H104 120.9 . . ?
O8 C8 C6 109.7(12) . . ?
O8 C8 H8A 109.7 . . ?
O8 C8 H8B 109.7 . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C7 B11 B10 108.7(10) . . ?
C7 B11 H11 124.7 . . ?
C7 B11 B2 57.5(8) . . ?
C7 B11 B6 104.0(10) . . ?
C7 B11 B12 59.5(8) . . ?
B10 B11 H11 118.5 . . ?
B2 B11 B10 112.3(11) . . ?
B2 B11 H11 120.8 . . ?
B6 B11 B10 61.9(8) . . ?
B6 B11 H11 122.5 . . ?
B6 B11 B2 60.4(9) . . ?
B6 B11 B12 108.8(11) . . ?
B12 B11 B10 61.9(8) . . ?
B12 B11 H11 120.9 . . ?
B12 B11 B2 108.5(11) . . ?
C107 B108 B112 59.7(8) . . ?
C107 B108 B109 107.6(10) . . ?
C107 B108 B103 58.5(9) . . ?
C107 B108 B104 105.0(11) . . ?
C107 B108 H108 123.8 . . ?
B112 B108 B109 60.4(8) . . ?
B112 B108 B103 108.5(11) . . ?
B112 B108 B104 107.4(11) . . ?
B112 B108 H108 121.6 . . ?
B109 B108 H108 120.3 . . ?
B103 B108 B109 110.6(11) . . ?
B103 B108 B104 60.5(10) . . ?
B103 B108 H108 120.7 . . ?
B104 B108 B109 60.7(9) . . ?
B104 B108 H108 122.7 . . ?
C7 B2 C1 100.7(11) . . ?
C7 B2 B3 58.2(8) . . ?
C7 B2 B11 59.5(8) . . ?
C7 B2 H2 125.3 . . ?
C7 B2 B6 104.5(12) . . ?
C1 B2 B3 57.8(9) . . ?
C1 B2 B11 103.9(12) . . ?
C1 B2 H2 126.0 . . ?
C1 B2 B6 58.6(8) . . ?
B3 B2 H2 122.0 . . ?
B11 B2 B3 107.5(12) . . ?
B11 B2 H2 122.3 . . ?
B6 B2 B3 106.8(12) . . ?
B6 B2 B11 59.1(9) . . ?
B6 B2 H2 122.7 . . ?
C1 B6 B10 108.7(10) . . ?
C1 B6 B5 60.2(9) . . ?
C1 B6 B11 105.2(10) . . ?
C1 B6 B2 58.9(9) . . ?
C1 B6 H6 123.1 . . ?
B10 B6 H6 120.1 . . ?
B5 B6 B10 61.1(8) . . ?
B5 B6 H6 121.3 . . ?
B11 B6 B10 59.8(8) . . ?
B11 B6 B5 107.1(10) . . ?
B11 B6 B2 60.5(9) . . ?
B11 B6 H6 123.3 . . ?
B2 B6 B10 110.6(11) . . ?
B2 B6 B5 109.1(11) . . ?
B2 B6 H6 120.5 . . ?
B9 B4 H4 121.7 . . ?
C1 B4 B9 105.5(10) . . ?
C1 B4 B3 57.5(9) . . ?
C1 B4 B8 102.1(11) . . ?
C1 B4 B5 59.9(8) . . ?
C1 B4 H4 124.9 . . ?
B3 B4 B9 108.2(11) . . ?
B3 B4 H4 122.1 . . ?
B8 B4 B9 60.1(8) . . ?
B8 B4 B3 58.8(8) . . ?
B8 B4 B5 105.4(11) . . ?
B8 B4 H4 124.4 . . ?
B5 B4 B9 58.9(8) . . ?
B5 B4 B3 107.2(11) . . ?
B5 B4 H4 122.3 . . ?
B109 B105 B110 62.2(9) . . ?
B109 B105 H105 121.6 . . ?
B110 B105 H105 120.9 . . ?
C101 B105 B109 104.1(11) . . ?
C101 B105 B110 105.0(11) . . ?
C101 B105 B106 58.2(8) . . ?
C101 B105 B104 57.5(9) . . ?
C101 B105 H105 125.7 . . ?
B106 B105 B109 108.7(11) . . ?
B106 B105 B110 60.0(9) . . ?
B106 B105 B104 106.8(12) . . ?
B106 B105 H105 122.0 . . ?
B104 B105 B109 59.9(9) . . ?
B104 B105 B110 109.5(11) . . ?
B104 B105 H105 121.9 . . ?
C7 B12 B9 105.7(11) . . ?
C7 B12 B10 106.5(10) . . ?
C7 B12 B8 58.0(8) . . ?
C7 B12 B11 59.1(8) . . ?
C7 B12 H12 124.5 . . ?
B9 B12 H12 120.8 . . ?
B10 B12 B9 63.1(8) . . ?
B10 B12 H12 120.2 . . ?
B8 B12 B9 60.2(8) . . ?
B8 B12 B10 110.6(11) . . ?
B8 B12 H12 121.5 . . ?
B11 B12 B9 109.5(10) . . ?
B11 B12 B10 59.6(8) . . ?
B11 B12 B8 107.5(11) . . ?
B11 B12 H12 121.8 . . ?
O8 C9 H9A 108.6 . . ?
O8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 O8 114.6(19) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
K2 C10 H10A 112.5 . . ?
K2 C10 H10B 136.1 . . ?
O7 C10 K2 44.7(12) . . ?
O7 C10 C9 127(2) . . ?
O7 C10 H10A 105.7 . . ?
O7 C10 H10B 105.7 . . ?
C9 C10 K2 83.5(14) . . ?
C9 C10 H10A 105.7 . . ?
C9 C10 H10B 105.7 . . ?
H10A C10 H10B 106.1 . . ?
H62A C62 H62B 108.9 . . ?
C63 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C61 C62 H62A 110.8 . . ?
C61 C62 H62B 110.8 . . ?
C61 C62 C63 104.8(11) . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
C62 C63 C65 102.5(13) . . ?
H63A C63 H63B 109.2 . . ?
C65 C63 H63A 111.3 . . ?
C65 C63 H63B 111.3 . . ?
C63 C65 H65A 111.8 . . ?
C63 C65 H65B 111.8 . . ?
H65A C65 H65B 109.5 . . ?
O21 C65 C63 100(2) . . ?
O21 C65 H65A 111.8 . . ?
O21 C65 H65B 111.8 . . ?
C61 O21 C65 116(4) . . ?
C62 C61 H61A 111.3 . . ?
C62 C61 H61B 111.3 . . ?
O21 C61 C62 102.2(18) . . ?
O21 C61 H61A 111.3 . . ?
O21 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
C66 O64 C69 118(4) . . ?
O64 C66 H66A 111.3 . . ?
O64 C66 H66B 111.3 . . ?
O64 C66 C67 102(2) . . ?
H66A C66 H66B 109.2 . . ?
C67 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C66 C67 H67A 111.0 . . ?
C66 C67 H67B 111.0 . . ?
C66 C67 C68 103.7(13) . . ?
H67A C67 H67B 109.0 . . ?
C68 C67 H67A 111.0 . . ?
C68 C67 H67B 111.0 . . ?
C67 C68 H68A 110.9 . . ?
C67 C68 H68B 110.9 . . ?
C67 C68 C69 104.5(11) . . ?
H68A C68 H68B 108.9 . . ?
C69 C68 H68A 110.9 . . ?
C69 C68 H68B 110.9 . . ?
O64 C69 C68 103.0(19) . . ?
O64 C69 H69A 111.2 . . ?
O64 C69 H69B 111.2 . . ?
C68 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
H69A C69 H69B 109.1 . . ?

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
K4 O15 C56 C55 -53.0(10) . . . . ?
K4 O15 C57 C58 49.8(12) . . . . ?
K4 O20 C49 C50 -44.0(12) . . . . ?
K4 O20 C48 C47 54.1(13) . . . . ?
K4 O19 C51 C52 46.7(13) . . . . ?
K4 O19 C50 C49 -54.7(12) . . . . ?
K4 O16 C55 C56 -46.8(12) . . . . ?
K4 O16 C54 C53 53.4(15) . . . . ?
K4 O18 C44 C43 -47.1(14) . . . . ?
K4 O18 C45 C46 50.8(13) . . . . ?
K4 O17 C43 C44 -45.6(14) . . . . ?
K4 O17 C42 C41 54.2(12) . . . . ?
K4 N6 C58 C57 45.5(12) . . . . ?
K4 N6 C47 C48 40.6(14) . . . . ?
K4 N6 C46 C45 44.9(13) . . . . ?
K4 N5 C41 C42 43.2(13) . . . . ?
K4 N5 C53 C54 42.9(14) . . . . ?
K3 O10 C28 C30 -48.1(14) . . . . ?
K3 O10 C40 C39 47.2(14) . . . . ?
K3 O13 C25 C26 -39.3(13) . . . . ?
K3 O13 C24 C23 53.1(12) . . . . ?
K3 O12 C34 C33 56.1(12) . . . . ?
K3 O12 C35 C36 -50.3(12) . . . . ?
K3 O11 C37 C38 40.6(14) . . . . ?
K3 O11 C36 C35 -39.9(14) . . . . ?
K3 O9 C30 C28 -48.2(13) . . . . ?
K3 O9 C31 C32 51.8(13) . . . . ?
K3 O14 C26 C25 -53.8(13) . . . . ?
K3 O14 C27 C29 42.7(13) . . . . ?
K3 N4 C33 C34 44.0(13) . . . . ?
K3 N4 C23 C24 39.0(14) . . . . ?
K3 N4 C32 C31 44.3(13) . . . . ?
K3 N3 C29 C27 49.5(13) . . . . ?
K3 N3 C38 C37 46.5(13) . . . . ?
K3 N3 C39 C40 47.7(13) . . . . ?
K2 O8 C8 C6 43.8(16) . . . . ?
K2 O8 C9 C10 -24(3) . . . . ?
K2 O7 C11 C12 52.9(17) . . . . ?
K2 O7 C10 C9 18(4) . . . . ?
K2 O5 C18 C17 52.8(12) . . . . ?
K2 O5 C16 C15 -61.7(11) . . . . ?
K2 O6 C14 C13 54.7(13) . . . . ?
K2 O6 C15 C16 -31.3(15) . . . . ?
K2 O4 C21 C22 -51.3(12) . . . . ?
K2 O4 C20 C19 61.1(11) . . . . ?
K2 O3 C22 C21 -52.0(11) . . . . ?
K2 O3 C2 C5 57.7(12) . . . . ?
K2 N8 C17 C18 41.8(13) . . . . ?
K2 N8 C19 C20 40.3(11) . . . . ?
K2 N8 C6 C8 45.8(13) . . . . ?
K2 N2 C5 C2 38.2(14) . . . . ?
K2 N2 C13 C14 36.3(13) . . . . ?
K2 N2 C12 C11 43.2(14) . . . . ?
K1 S3 B109 B112 -28.6(11) . . . . ?
K1 S3 B109 B110 44.2(10) . . . . ?
K1 S3 B109 B104 -168.4(10) . . . . ?
K1 S3 B109 B108 -98.7(10) . . . . ?
K1 S3 B109 B105 118.8(11) . . . . ?
K1 S4 B110 B112 29.6(11) . . . . ?
K1 S4 B110 B109 -43.0(10) . . . . ?
K1 S4 B110 B111 100.5(10) . . . . ?
K1 S4 B110 B106 170.6(10) . . . . ?
K1 S4 B110 B105 -116.5(12) . . . . ?
K1 S2 B10 B9 21.2(11) . . . . ?
K1 S2 B10 B5 -50.5(11) . . . . ?
K1 S2 B10 B11 166.5(9) . . . . ?
K1 S2 B10 B6 -123.3(10) . . . . ?
K1 S2 B10 B12 95.0(11) . . . . ?
K1 S1 B9 B10 -21.2(12) . . . . ?
K1 S1 B9 B8 -166.8(10) . . . . ?
K1 S1 B9 B5 55.1(12) . . . . ?
K1 S1 B9 B4 125.4(9) . . . . ?
K1 S1 B9 B12 -96.2(11) . . . . ?
K1 B112 B109 S3 27.0(10) . . . . ?
K1 B112 B109 B110 -85.4(7) . . . . ?
K1 B112 B109 B104 172.4(9) . . . . ?
K1 B112 B109 B108 134.4(8) . . . . ?
K1 B112 B109 B105 -125.9(9) . . . . ?
K1 B112 B110 S4 -28.5(10) . . . . ?
K1 B112 B110 B109 84.9(7) . . . . ?
K1 B112 B110 B111 -137.2(8) . . . . ?
K1 B112 B110 B106 -175.9(8) . . . . ?
K1 B112 B110 B105 124.2(8) . . . . ?
K1 B112 B111 C107 -165.6(11) . . . . ?
K1 B112 B111 B110 55.8(9) . . . . ?
K1 B112 B111 B102 160.4(9) . . . . ?
K1 B112 B111 B106 96.6(11) . . . . ?
K1 B112 B108 C107 165.0(11) . . . . ?
K1 B112 B108 B109 -57.6(9) . . . . ?
K1 B112 B108 B103 -161.4(9) . . . . ?
K1 B112 B108 B104 -97.4(11) . . . . ?
K1 B109 B110 S4 39.3(9) . . . . ?
K1 B109 B110 B112 -73.5(7) . . . . ?
K1 B109 B110 B111 -109.3(8) . . . . ?
K1 B109 B110 B106 -169.3(9) . . . . ?
K1 B109 B110 B105 153.4(8) . . . . ?
K1 B109 B104 B103 39(6) . . . . ?
K1 B109 B104 C101 101(5) . . . . ?
K1 B109 B104 B108 4(5) . . . . ?
K1 B109 B104 B105 140(5) . . . . ?
K1 B109 B108 C107 83.2(10) . . . . ?
K1 B109 B108 B112 45.3(8) . . . . ?
K1 B109 B108 B103 145.4(9) . . . . ?
K1 B109 B108 B104 -179.1(10) . . . . ?
K1 B109 B105 B110 -33.5(10) . . . . ?
K1 B109 B105 C101 -133.2(9) . . . . ?
K1 B109 B105 B106 -72.5(13) . . . . ?
K1 B109 B105 B104 -171.4(11) . . . . ?
S3 B109 B110 S4 -0.2(17) . . . . ?
S3 B109 B110 B112 -112.9(12) . . . . ?
S3 B109 B110 B111 -148.8(10) . . . . ?
S3 B109 B110 B106 151.2(10) . . . . ?
S3 B109 B110 B105 113.9(12) . . . . ?
S3 B109 B104 B103 143.7(10) . . . . ?
S3 B109 B104 C101 -154.6(10) . . . . ?
S3 B109 B104 B108 109.2(12) . . . . ?
S3 B109 B104 B105 -114.9(12) . . . . ?
S3 B109 B108 C107 152.0(10) . . . . ?
S3 B109 B108 B112 114.1(12) . . . . ?
S3 B109 B108 B103 -145.8(10) . . . . ?
S3 B109 B108 B104 -110.3(12) . . . . ?
S3 B109 B105 B110 -112.9(13) . . . . ?
S3 B109 B105 C101 147.3(10) . . . . ?
S3 B109 B105 B106 -152.0(10) . . . . ?
S3 B109 B105 B104 109.1(13) . . . . ?
S4 B110 B111 C107 -150.8(10) . . . . ?
S4 B110 B111 B112 -114.3(12) . . . . ?
S4 B110 B111 B102 147.2(10) . . . . ?
S4 B110 B111 B106 111.8(12) . . . . ?
S4 B110 B106 C101 154.6(10) . . . . ?
S4 B110 B106 B102 -144.4(10) . . . . ?
S4 B110 B106 B111 -109.7(11) . . . . ?
S4 B110 B106 B105 115.2(12) . . . . ?
S4 B110 B105 B109 113.2(13) . . . . ?
S4 B110 B105 C101 -148.6(11) . . . . ?
S4 B110 B105 B106 -110.3(13) . . . . ?
S4 B110 B105 B104 151.1(11) . . . . ?
S2 B10 B5 B9 112.9(12) . . . . ?
S2 B10 B5 C1 -146.1(10) . . . . ?
S2 B10 B5 B6 -110.0(12) . . . . ?
S2 B10 B5 B4 152.0(10) . . . . ?
S2 B10 B11 C7 -152.5(9) . . . . ?
S2 B10 B11 B2 145.8(10) . . . . ?
S2 B10 B11 B6 111.3(11) . . . . ?
S2 B10 B11 B12 -114.3(12) . . . . ?
S2 B10 B6 C1 153.1(10) . . . . ?
S2 B10 B6 B5 115.0(12) . . . . ?
S2 B10 B6 B11 -109.8(12) . . . . ?
S2 B10 B6 B2 -144.0(11) . . . . ?
S2 B10 B12 C7 146.3(10) . . . . ?
S2 B10 B12 B9 -114.2(13) . . . . ?
S2 B10 B12 B8 -152.4(10) . . . . ?
S2 B10 B12 B11 108.9(12) . . . . ?
S1 B9 B10 S2 -0.2(17) . . . . ?
S1 B9 B10 B5 112.6(13) . . . . ?
S1 B9 B10 B11 -150.1(10) . . . . ?
S1 B9 B10 B6 149.6(11) . . . . ?
S1 B9 B10 B12 -113.1(13) . . . . ?
S1 B9 B8 C7 154.8(10) . . . . ?
S1 B9 B8 B3 -142.9(11) . . . . ?
S1 B9 B8 B4 -106.3(12) . . . . ?
S1 B9 B8 B12 116.4(12) . . . . ?
S1 B9 B5 C1 143.0(11) . . . . ?
S1 B9 B5 B10 -117.3(13) . . . . ?
S1 B9 B5 B6 -156.3(11) . . . . ?
S1 B9 B5 B4 104.1(13) . . . . ?
S1 B9 B4 C1 -155.5(9) . . . . ?
S1 B9 B4 B3 144.3(10) . . . . ?
S1 B9 B4 B8 109.2(10) . . . . ?
S1 B9 B4 B5 -116.2(11) . . . . ?
S1 B9 B12 C7 -142.7(10) . . . . ?
S1 B9 B12 B10 116.4(13) . . . . ?
S1 B9 B12 B8 -105.4(12) . . . . ?
S1 B9 B12 B11 155.1(10) . . . . ?
O15 C56 C55 O16 67.8(13) . . . . ?
O8 C9 C10 K2 17.2(19) . . . . ?
O8 C9 C10 O7 5(5) . . . . ?
O7 C11 C12 N2 -66.6(18) . . . . ?
O20 C49 C50 O19 66.3(13) . . . . ?
O10 C28 C30 O9 64.0(16) . . . . ?
O10 C40 C39 N3 -64.1(16) . . . . ?
O13 C25 C26 O14 62.1(14) . . . . ?
O12 C34 C33 N4 -70.3(15) . . . . ?
O16 C54 C53 N5 -65.8(18) . . . . ?
O6 C14 C13 N2 -60.7(16) . . . . ?
O6 C15 C16 O5 63.0(15) . . . . ?
O11 C37 C38 N3 -59.4(15) . . . . ?
O11 C36 C35 O12 59.8(14) . . . . ?
O4 C21 C22 O3 71.1(13) . . . . ?
O9 C31 C32 N4 -66.9(16) . . . . ?
O18 C44 C43 O17 61.8(15) . . . . ?
N6 C58 C57 O15 -64.7(13) . . . . ?
N6 C47 C48 O20 -64.3(16) . . . . ?
N6 C46 C45 O18 -65.3(15) . . . . ?
O3 C2 C5 N2 -65.7(15) . . . . ?
N4 C23 C24 O13 -63.3(15) . . . . ?
N3 C29 C27 O14 -63.1(15) . . . . ?
N8 C17 C18 O5 -65.7(15) . . . . ?
N8 C19 C20 O4 -70.0(13) . . . . ?
N8 C6 C8 O8 -60.0(16) . . . . ?
C56 O15 C57 C58 -178.7(9) . . . . ?
C58 N6 C47 C48 160.6(12) . . . . ?
C58 N6 C46 C45 -74.2(14) . . . . ?
C55 O16 C54 C53 -171.9(12) . . . . ?
C21 O4 C20 C19 -170.6(10) . . . . ?
C22 O3 C2 C5 -174.5(11) . . . . ?
C57 O15 C56 C55 172.2(9) . . . . ?
C49 O20 C48 C47 -170.5(11) . . . . ?
C107 B112 B109 K1 -171.9(10) . . . . ?
C107 B112 B109 S3 -144.9(10) . . . . ?
C107 B112 B109 B110 102.7(12) . . . . ?
C107 B112 B109 B104 0.5(14) . . . . ?
C107 B112 B109 B108 -37.5(10) . . . . ?
C107 B112 B109 B105 62.2(12) . . . . ?
C107 B112 B110 S4 145.4(11) . . . . ?
C107 B112 B110 B109 -101.2(11) . . . . ?
C107 B112 B110 B111 36.7(10) . . . . ?
C107 B112 B110 B106 -1.9(13) . . . . ?
C107 B112 B110 B105 -61.9(12) . . . . ?
C107 B112 B111 B110 -138.6(11) . . . . ?
C107 B112 B111 B102 -34.0(10) . . . . ?
C107 B112 B111 B106 -97.8(11) . . . . ?
C107 B112 B108 B109 137.4(11) . . . . ?
C107 B112 B108 B103 33.6(11) . . . . ?
C107 B112 B108 B104 97.6(12) . . . . ?
C107 B103 C101 B102 -41.2(10) . . . . ?
C107 B103 C101 B106 -3.8(15) . . . . ?
C107 B103 C101 B104 102.0(12) . . . . ?
C107 B103 C101 B105 66.1(14) . . . . ?
C107 B103 B102 C101 130.1(12) . . . . ?
C107 B103 B102 B111 33.0(10) . . . . ?
C107 B103 B102 B106 96.4(12) . . . . ?
C107 B103 B104 B109 4.6(15) . . . . ?
C107 B103 B104 C101 -92.8(11) . . . . ?
C107 B103 B104 B108 39.8(10) . . . . ?
C107 B103 B104 B105 -59.8(14) . . . . ?
C107 B103 B108 B112 -34.1(11) . . . . ?
C107 B103 B108 B109 -98.6(12) . . . . ?
C107 B103 B108 B104 -134.1(12) . . . . ?
C107 B102 B111 B112 34.4(10) . . . . ?
C107 B102 B111 B110 98.3(11) . . . . ?
C107 B102 B111 B106 133.7(11) . . . . ?
C107 B102 B106 B110 -4.3(14) . . . . ?
C107 B102 B106 C101 93.6(11) . . . . ?
C107 B102 B106 B111 -39.9(10) . . . . ?
C107 B102 B106 B105 61.3(13) . . . . ?
C107 B111 B106 B110 -102.1(10) . . . . ?
C107 B111 B106 C101 0.6(13) . . . . ?
C107 B111 B106 B102 39.5(10) . . . . ?
C107 B111 B106 B105 -61.2(13) . . . . ?
C28 O10 C40 C39 -175.0(12) . . . . ?
C7 B3 B8 B9 -98.5(12) . . . . ?
C7 B3 B8 B4 -135.2(11) . . . . ?
C7 B3 B8 B12 -33.0(10) . . . . ?
C7 B3 B2 C1 130.4(12) . . . . ?
C7 B3 B2 B11 34.8(10) . . . . ?
C7 B3 B2 B6 96.9(12) . . . . ?
C7 B3 B4 B9 3.3(13) . . . . ?
C7 B3 B4 C1 -93.7(11) . . . . ?
C7 B3 B4 B8 39.0(10) . . . . ?
C7 B3 B4 B5 -58.8(13) . . . . ?
C7 B8 B4 B9 101.6(11) . . . . ?
C7 B8 B4 C1 0.6(13) . . . . ?
C7 B8 B4 B3 -38.7(10) . . . . ?
C7 B8 B4 B5 62.4(13) . . . . ?
C7 B8 B12 B9 -136.5(10) . . . . ?
C7 B8 B12 B10 -97.1(11) . . . . ?
C7 B8 B12 B11 -33.7(9) . . . . ?
C7 B11 B2 C1 -94.4(11) . . . . ?
C7 B11 B2 B3 -34.2(9) . . . . ?
C7 B11 B2 B6 -133.7(11) . . . . ?
C7 B11 B6 C1 -0.8(13) . . . . ?
C7 B11 B6 B10 -103.9(10) . . . . ?
C7 B11 B6 B5 -63.7(12) . . . . ?
C7 B11 B6 B2 38.9(10) . . . . ?
C7 B11 B12 B9 97.1(12) . . . . ?
C7 B11 B12 B10 137.3(11) . . . . ?
C7 B11 B12 B8 33.3(9) . . . . ?
C7 B2 B6 C1 93.9(11) . . . . ?
C7 B2 B6 B10 -6.1(14) . . . . ?
C7 B2 B6 B5 59.2(13) . . . . ?
C7 B2 B6 B11 -40.0(10) . . . . ?
B9 B10 B5 C1 101.0(11) . . . . ?
B9 B10 B5 B6 137.1(11) . . . . ?
B9 B10 B5 B4 39.1(10) . . . . ?
B9 B10 B11 C7 -1.0(13) . . . . ?
B9 B10 B11 B2 -62.7(12) . . . . ?
B9 B10 B11 B6 -97.3(11) . . . . ?
B9 B10 B11 B12 37.1(10) . . . . ?
B9 B10 B6 C1 2.2(13) . . . . ?
B9 B10 B6 B5 -35.9(9) . . . . ?
B9 B10 B6 B11 99.3(10) . . . . ?
B9 B10 B6 B2 65.1(12) . . . . ?
B9 B10 B12 C7 -99.6(12) . . . . ?
B9 B10 B12 B8 -38.2(10) . . . . ?
B9 B10 B12 B11 -137.0(12) . . . . ?
B9 B8 B4 C1 -101.0(10) . . . . ?
B9 B8 B4 B3 -140.3(11) . . . . ?
B9 B8 B4 B5 -39.2(9) . . . . ?
B9 B8 B12 C7 136.5(10) . . . . ?
B9 B8 B12 B10 39.4(10) . . . . ?
B9 B8 B12 B11 102.8(11) . . . . ?
B9 B5 B6 C1 -97.0(12) . . . . ?
B9 B5 B6 B10 40.6(10) . . . . ?
B9 B5 B6 B11 1.0(15) . . . . ?
B9 B5 B6 B2 -63.0(14) . . . . ?
B9 B5 B4 C1 135.1(11) . . . . ?
B9 B5 B4 B3 101.2(11) . . . . ?
B9 B5 B4 B8 39.8(10) . . . . ?
C17 N8 C19 C20 158.9(10) . . . . ?
C17 N8 C6 C8 -75.3(14) . . . . ?
C19 N8 C17 C18 -76.0(13) . . . . ?
C19 N8 C6 C8 164.0(12) . . . . ?
C40 O10 C28 C30 172.6(12) . . . . ?
C52 N5 C41 C42 -76.4(14) . . . . ?
C52 N5 C53 C54 162.6(12) . . . . ?
C51 O19 C50 C49 169.6(10) . . . . ?
C51 C52 N5 K4 44.4(13) . . . . ?
C51 C52 N5 C41 162.6(12) . . . . ?
C51 C52 N5 C53 -74.6(14) . . . . ?
C37 O11 C36 C35 170.3(11) . . . . ?
C18 O5 C16 C15 170.9(11) . . . . ?
C6 N8 C17 C18 163.4(11) . . . . ?
C6 N8 C19 C20 -79.0(12) . . . . ?
C47 N6 C58 C57 -74.9(13) . . . . ?
C47 N6 C46 C45 165.0(11) . . . . ?
C25 O13 C24 C23 -169.0(11) . . . . ?
C30 O9 C31 C32 -175.4(11) . . . . ?
C29 N3 C38 C37 166.9(11) . . . . ?
C29 N3 C39 C40 -72.4(14) . . . . ?
C46 N6 C58 C57 165.0(11) . . . . ?
C46 N6 C47 C48 -79.3(14) . . . . ?
C34 O12 C35 C36 -176.6(11) . . . . ?
C33 N4 C23 C24 159.1(11) . . . . ?
C33 N4 C32 C31 -75.4(14) . . . . ?
C1 B3 B8 C7 94.3(11) . . . . ?
C1 B3 B8 B9 -4.2(14) . . . . ?
C1 B3 B8 B4 -40.9(10) . . . . ?
C1 B3 B8 B12 61.2(13) . . . . ?
C1 B3 B2 C7 -130.4(12) . . . . ?
C1 B3 B2 B11 -95.7(12) . . . . ?
C1 B3 B2 B6 -33.5(10) . . . . ?
C1 B3 B4 B9 97.1(11) . . . . ?
C1 B3 B4 B8 132.7(11) . . . . ?
C1 B3 B4 B5 34.9(10) . . . . ?
C1 B5 B6 B10 137.7(10) . . . . ?
C1 B5 B6 B11 98.1(11) . . . . ?
C1 B5 B6 B2 34.1(10) . . . . ?
C1 B5 B4 B9 -135.1(11) . . . . ?
C1 B5 B4 B3 -33.9(10) . . . . ?
C1 B5 B4 B8 -95.3(11) . . . . ?
C1 B2 B6 B10 -100.0(11) . . . . ?
C1 B2 B6 B5 -34.6(10) . . . . ?
C1 B2 B6 B11 -133.9(11) . . . . ?
N5 C52 C51 O19 -61.1(14) . . . . ?
N5 C41 C42 O17 -67.8(14) . . . . ?
C48 O20 C49 C50 -179.9(11) . . . . ?
C14 O6 C15 C16 176.4(12) . . . . ?
C38 N3 C29 C27 -70.3(14) . . . . ?
C38 N3 C39 C40 166.9(11) . . . . ?
C26 O14 C27 C29 175.1(11) . . . . ?
C23 N4 C33 C34 -76.1(14) . . . . ?
C23 N4 C32 C31 163.4(11) . . . . ?
C15 O6 C14 C13 -152.3(12) . . . . ?
C20 O4 C21 C22 -179.4(10) . . . . ?
C44 O18 C45 C46 -173.4(12) . . . . ?
C27 O14 C26 C25 170.8(11) . . . . ?
C43 O17 C42 C41 -170.1(11) . . . . ?
C16 O5 C18 C17 176.1(11) . . . . ?
C36 O11 C37 C38 -169.9(11) . . . . ?
C39 N3 C29 C27 169.4(11) . . . . ?
C39 N3 C38 C37 -72.9(14) . . . . ?
C2 O3 C22 C21 178.2(10) . . . . ?
C50 O19 C51 C52 178.5(11) . . . . ?
B112 C107 B103 C101 -64.8(13) . . . . ?
B112 C107 B103 B102 -105.8(12) . . . . ?
B112 C107 B103 B104 -4.4(15) . . . . ?
B112 C107 B103 B108 36.0(11) . . . . ?
B112 C107 B102 B103 105.5(12) . . . . ?
B112 C107 B102 C101 64.0(12) . . . . ?
B112 C107 B102 B111 -37.2(10) . . . . ?
B112 C107 B102 B106 3.1(14) . . . . ?
B112 C107 B111 B110 37.0(10) . . . . ?
B112 C107 B111 B102 141.1(12) . . . . ?
B112 C107 B111 B106 100.4(11) . . . . ?
B112 C107 B108 B109 -38.2(10) . . . . ?
B112 C107 B108 B103 -142.0(12) . . . . ?
B112 C107 B108 B104 -101.7(11) . . . . ?
B112 B109 B110 S4 112.8(12) . . . . ?
B112 B109 B110 B111 -35.9(9) . . . . ?
B112 B109 B110 B106 -95.8(11) . . . . ?
B112 B109 B110 B105 -133.1(11) . . . . ?
B112 B109 B104 B103 -3.1(14) . . . . ?
B112 B109 B104 C101 58.6(13) . . . . ?
B112 B109 B104 B108 -37.7(10) . . . . ?
B112 B109 B104 B105 98.3(11) . . . . ?
B112 B109 B108 C107 37.9(10) . . . . ?
B112 B109 B108 B103 100.1(12) . . . . ?
B112 B109 B108 B104 135.5(12) . . . . ?
B112 B109 B105 B110 39.9(9) . . . . ?
B112 B109 B105 C101 -59.9(12) . . . . ?
B112 B109 B105 B106 0.8(13) . . . . ?
B112 B109 B105 B104 -98.1(11) . . . . ?
B112 B110 B111 C107 -36.6(10) . . . . ?
B112 B110 B111 B102 -98.5(11) . . . . ?
B112 B110 B111 B106 -134.0(11) . . . . ?
B112 B110 B106 C101 -57.1(13) . . . . ?
B112 B110 B106 B102 3.9(13) . . . . ?
B112 B110 B106 B111 38.6(9) . . . . ?
B112 B110 B106 B105 -96.5(11) . . . . ?
B112 B110 B105 B109 -39.1(9) . . . . ?
B112 B110 B105 C101 59.1(12) . . . . ?
B112 B110 B105 B106 97.4(11) . . . . ?
B112 B110 B105 B104 -1.2(13) . . . . ?
B112 B111 B106 B110 -40.5(9) . . . . ?
B112 B111 B106 C101 62.2(12) . . . . ?
B112 B111 B106 B102 101.1(10) . . . . ?
B112 B111 B106 B105 0.4(13) . . . . ?
B10 B9 B8 C7 2.3(14) . . . . ?
B10 B9 B8 B3 64.6(13) . . . . ?
B10 B9 B8 B4 101.2(11) . . . . ?
B10 B9 B8 B12 -36.1(10) . . . . ?
B10 B9 B5 C1 -99.7(11) . . . . ?
B10 B9 B5 B6 -39.0(10) . . . . ?
B10 B9 B5 B4 -138.6(11) . . . . ?
B10 B9 B4 C1 -2.6(13) . . . . ?
B10 B9 B4 B3 -62.8(12) . . . . ?
B10 B9 B4 B8 -97.9(11) . . . . ?
B10 B9 B4 B5 36.7(9) . . . . ?
B10 B9 B12 C7 100.8(10) . . . . ?
B10 B9 B12 B8 138.1(11) . . . . ?
B10 B9 B12 B11 38.7(10) . . . . ?
B10 B5 B6 C1 -137.7(10) . . . . ?
B10 B5 B6 B11 -39.6(10) . . . . ?
B10 B5 B6 B2 -103.6(11) . . . . ?
B10 B5 B4 B9 -39.9(10) . . . . ?
B10 B5 B4 C1 95.2(12) . . . . ?
B10 B5 B4 B3 61.3(14) . . . . ?
B10 B5 B4 B8 -0.1(14) . . . . ?
B10 B11 B2 C7 98.6(11) . . . . ?
B10 B11 B2 C1 4.2(14) . . . . ?
B10 B11 B2 B3 64.4(13) . . . . ?
B10 B11 B2 B6 -35.1(10) . . . . ?
B10 B11 B6 C1 103.1(11) . . . . ?
B10 B11 B6 B5 40.2(10) . . . . ?
B10 B11 B6 B2 142.9(11) . . . . ?
B10 B11 B12 C7 -137.3(11) . . . . ?
B10 B11 B12 B9 -40.2(10) . . . . ?
B10 B11 B12 B8 -104.0(11) . . . . ?
B109 B112 B110 S4 -113.4(13) . . . . ?
B109 B112 B110 B111 137.9(11) . . . . ?
B109 B112 B110 B106 99.2(10) . . . . ?
B109 B112 B110 B105 39.2(9) . . . . ?
B109 B112 B111 C107 98.0(11) . . . . ?
B109 B112 B111 B110 -40.6(10) . . . . ?
B109 B112 B111 B102 63.9(13) . . . . ?
B109 B112 B111 B106 0.2(13) . . . . ?
B109 B112 B108 C107 -137.4(11) . . . . ?
B109 B112 B108 B103 -103.8(12) . . . . ?
B109 B112 B108 B104 -39.8(10) . . . . ?
B109 B110 B111 C107 -0.7(13) . . . . ?
B109 B110 B111 B112 35.8(9) . . . . ?
B109 B110 B111 B102 -62.7(12) . . . . ?
B109 B110 B111 B106 -98.2(11) . . . . ?
B109 B110 B106 C101 2.3(13) . . . . ?
B109 B110 B106 B102 63.3(12) . . . . ?
B109 B110 B106 B111 98.0(10) . . . . ?
B109 B110 B106 B105 -37.1(10) . . . . ?
B109 B110 B105 C101 98.2(11) . . . . ?
B109 B110 B105 B106 136.4(11) . . . . ?
B109 B110 B105 B104 37.9(10) . . . . ?
B109 B104 B108 C107 102.1(11) . . . . ?
B109 B104 B108 B112 39.7(10) . . . . ?
B109 B104 B108 B103 141.4(11) . . . . ?
B109 B104 B105 B110 -38.9(10) . . . . ?
B109 B104 B105 C101 -134.6(12) . . . . ?
B109 B104 B105 B106 -102.3(12) . . . . ?
B103 C107 B112 K1 -138(4) . . . . ?
B103 C107 B112 B109 2.5(15) . . . . ?
B103 C107 B112 B110 70.2(13) . . . . ?
B103 C107 B112 B111 108.3(12) . . . . ?
B103 C107 B112 B108 -36.3(11) . . . . ?
B103 C107 B102 C101 -41.5(10) . . . . ?
B103 C107 B102 B111 -142.7(12) . . . . ?
B103 C107 B102 B106 -102.4(12) . . . . ?
B103 C107 B111 B112 -103.6(13) . . . . ?
B103 C107 B111 B110 -66.6(14) . . . . ?
B103 C107 B111 B102 37.5(11) . . . . ?
B103 C107 B111 B106 -3.2(14) . . . . ?
B103 C107 B108 B112 142.0(12) . . . . ?
B103 C107 B108 B109 103.8(12) . . . . ?
B103 C107 B108 B104 40.4(11) . . . . ?
B103 C101 B102 C107 41.1(10) . . . . ?
B103 C101 B102 B111 101.7(12) . . . . ?
B103 C101 B102 B106 142.2(12) . . . . ?
B103 C101 B106 B110 65.8(14) . . . . ?
B103 C101 B106 B102 -37.7(12) . . . . ?
B103 C101 B106 B111 2.1(15) . . . . ?
B103 C101 B106 B105 106.2(13) . . . . ?
B103 C101 B104 B109 -103.3(12) . . . . ?
B103 C101 B104 B108 -40.4(10) . . . . ?
B103 C101 B104 B105 -143.4(12) . . . . ?
B103 C101 B105 B109 -3.6(15) . . . . ?
B103 C101 B105 B110 -68.1(14) . . . . ?
B103 C101 B105 B106 -107.2(13) . . . . ?
B103 C101 B105 B104 35.7(11) . . . . ?
B103 B102 B111 C107 -32.5(11) . . . . ?
B103 B102 B111 B112 2.0(15) . . . . ?
B103 B102 B111 B110 65.8(14) . . . . ?
B103 B102 B111 B106 101.3(13) . . . . ?
B103 B102 B106 B110 -64.6(14) . . . . ?
B103 B102 B106 C101 33.4(10) . . . . ?
B103 B102 B106 B111 -100.2(13) . . . . ?
B103 B102 B106 B105 1.0(15) . . . . ?
B103 B104 B108 C107 -39.4(10) . . . . ?
B103 B104 B108 B112 -101.8(11) . . . . ?
B103 B104 B108 B109 -141.4(11) . . . . ?
B103 B104 B105 B109 102.1(12) . . . . ?
B103 B104 B105 B110 63.2(14) . . . . ?
B103 B104 B105 C101 -32.6(11) . . . . ?
B103 B104 B105 B106 -0.2(15) . . . . ?
B110 B112 B109 K1 85.4(7) . . . . ?
B110 B112 B109 S3 112.3(12) . . . . ?
B110 B112 B109 B104 -102.2(11) . . . . ?
B110 B112 B109 B108 -140.2(11) . . . . ?
B110 B112 B109 B105 -40.5(10) . . . . ?
B110 B112 B111 C107 138.6(11) . . . . ?
B110 B112 B111 B102 104.5(12) . . . . ?
B110 B112 B111 B106 40.8(10) . . . . ?
B110 B112 B108 C107 -98.6(12) . . . . ?
B110 B112 B108 B109 38.7(10) . . . . ?
B110 B112 B108 B103 -65.1(14) . . . . ?
B110 B112 B108 B104 -1.1(14) . . . . ?
B110 B109 B104 B103 -64.0(13) . . . . ?
B110 B109 B104 C101 -2.3(13) . . . . ?
B110 B109 B104 B108 -98.6(11) . . . . ?
B110 B109 B104 B105 37.4(10) . . . . ?
B110 B109 B108 C107 3.3(13) . . . . ?
B110 B109 B108 B112 -34.6(9) . . . . ?
B110 B109 B108 B103 65.5(13) . . . . ?
B110 B109 B108 B104 101.0(11) . . . . ?
B110 B109 B105 C101 -99.7(11) . . . . ?
B110 B109 B105 B106 -39.0(10) . . . . ?
B110 B109 B105 B104 -138.0(11) . . . . ?
B110 B111 B106 C101 102.7(11) . . . . ?
B110 B111 B106 B102 141.6(11) . . . . ?
B110 B111 B106 B105 40.9(10) . . . . ?
B110 B106 B105 B109 40.1(10) . . . . ?
B110 B106 B105 C101 135.3(11) . . . . ?
B110 B106 B105 B104 103.2(12) . . . . ?
C35 O12 C34 C33 -177.3(11) . . . . ?
C41 N5 C53 C54 -76.7(15) . . . . ?
C54 O16 C55 C56 177.1(12) . . . . ?
C31 O9 C30 C28 178.8(12) . . . . ?
C101 B103 B102 C107 -130.1(12) . . . . ?
C101 B103 B102 B111 -97.1(12) . . . . ?
C101 B103 B102 B106 -33.7(10) . . . . ?
C101 B103 B104 B109 97.4(12) . . . . ?
C101 B103 B104 B108 132.6(11) . . . . ?
C101 B103 B104 B105 33.0(11) . . . . ?
C101 B103 B108 C107 93.4(11) . . . . ?
C101 B103 B108 B112 59.4(14) . . . . ?
C101 B103 B108 B109 -5.1(15) . . . . ?
C101 B103 B108 B104 -40.6(11) . . . . ?
C101 B102 B111 C107 -93.5(11) . . . . ?
C101 B102 B111 B112 -59.1(13) . . . . ?
C101 B102 B111 B110 4.8(14) . . . . ?
C101 B102 B111 B106 40.2(10) . . . . ?
C101 B102 B106 B110 -98.0(11) . . . . ?
C101 B102 B106 B111 -133.6(11) . . . . ?
C101 B102 B106 B105 -32.4(10) . . . . ?
C101 B106 B105 B109 -95.2(12) . . . . ?
C101 B106 B105 B110 -135.3(11) . . . . ?
C101 B106 B105 B104 -32.1(10) . . . . ?
C101 B104 B108 C107 0.8(13) . . . . ?
C101 B104 B108 B112 -61.6(12) . . . . ?
C101 B104 B108 B109 -101.3(11) . . . . ?
C101 B104 B108 B103 40.1(9) . . . . ?
C101 B104 B105 B109 134.6(12) . . . . ?
C101 B104 B105 B110 95.7(12) . . . . ?
C101 B104 B105 B106 32.3(10) . . . . ?
B3 C7 B8 B9 103.9(12) . . . . ?
B3 C7 B8 B4 39.8(10) . . . . ?
B3 C7 B8 B12 143.2(10) . . . . ?
B3 C7 B11 B10 -66.3(13) . . . . ?
B3 C7 B11 B2 38.7(11) . . . . ?
B3 C7 B11 B6 -1.6(14) . . . . ?
B3 C7 B11 B12 -105.5(12) . . . . ?
B3 C7 B2 C1 -41.0(10) . . . . ?
B3 C7 B2 B11 -140.9(11) . . . . ?
B3 C7 B2 B6 -101.1(12) . . . . ?
B3 C7 B12 B9 2.6(13) . . . . ?
B3 C7 B12 B10 68.6(13) . . . . ?
B3 C7 B12 B8 -35.7(10) . . . . ?
B3 C7 B12 B11 106.2(11) . . . . ?
B3 C1 B5 B9 -2.7(14) . . . . ?
B3 C1 B5 B10 -69.3(12) . . . . ?
B3 C1 B5 B6 -106.6(12) . . . . ?
B3 C1 B5 B4 37.7(11) . . . . ?
B3 C1 B2 C7 41.2(10) . . . . ?
B3 C1 B2 B11 102.1(12) . . . . ?
B3 C1 B2 B6 141.7(12) . . . . ?
B3 C1 B6 B10 65.9(14) . . . . ?
B3 C1 B6 B5 104.3(12) . . . . ?
B3 C1 B6 B11 3.1(15) . . . . ?
B3 C1 B6 B2 -37.5(12) . . . . ?
B3 C1 B4 B9 -102.0(11) . . . . ?
B3 C1 B4 B8 -40.0(10) . . . . ?
B3 C1 B4 B5 -140.8(11) . . . . ?
B3 B8 B4 B9 140.3(11) . . . . ?
B3 B8 B4 C1 39.3(10) . . . . ?
B3 B8 B4 B5 101.1(12) . . . . ?
B3 B8 B12 C7 32.7(9) . . . . ?
B3 B8 B12 B9 -103.8(11) . . . . ?
B3 B8 B12 B10 -64.4(13) . . . . ?
B3 B8 B12 B11 -1.0(14) . . . . ?
B3 B2 B6 C1 33.2(10) . . . . ?
B3 B2 B6 B10 -66.7(13) . . . . ?
B3 B2 B6 B5 -1.4(14) . . . . ?
B3 B2 B6 B11 -100.6(12) . . . . ?
C5 N2 C13 C14 157.0(12) . . . . ?
C5 N2 C12 C11 -77.1(16) . . . . ?
B8 C7 B3 C1 -100.8(11) . . . . ?
B8 C7 B3 B2 -142.5(11) . . . . ?
B8 C7 B3 B4 -39.6(10) . . . . ?
B8 C7 B11 B10 2.7(14) . . . . ?
B8 C7 B11 B2 107.7(12) . . . . ?
B8 C7 B11 B6 67.3(12) . . . . ?
B8 C7 B11 B12 -36.5(11) . . . . ?
B8 C7 B2 C1 -4.4(14) . . . . ?
B8 C7 B2 B3 36.6(11) . . . . ?
B8 C7 B2 B11 -104.3(12) . . . . ?
B8 C7 B2 B6 -64.4(14) . . . . ?
B8 C7 B12 B9 38.3(9) . . . . ?
B8 C7 B12 B10 104.3(11) . . . . ?
B8 C7 B12 B11 141.9(11) . . . . ?
B8 B9 B10 S2 149.1(10) . . . . ?
B8 B9 B10 B5 -98.1(12) . . . . ?
B8 B9 B10 B11 -0.8(13) . . . . ?
B8 B9 B10 B6 -61.1(12) . . . . ?
B8 B9 B10 B12 36.2(10) . . . . ?
B8 B9 B5 C1 0.0(13) . . . . ?
B8 B9 B5 B10 99.7(10) . . . . ?
B8 B9 B5 B6 60.7(13) . . . . ?
B8 B9 B5 B4 -38.9(10) . . . . ?
B8 B9 B4 C1 95.3(11) . . . . ?
B8 B9 B4 B3 35.1(9) . . . . ?
B8 B9 B4 B5 134.7(11) . . . . ?
B8 B9 B12 C7 -37.3(9) . . . . ?
B8 B9 B12 B10 -138.1(11) . . . . ?
B8 B9 B12 B11 -99.5(12) . . . . ?
B8 B3 B2 C7 -33.3(10) . . . . ?
B8 B3 B2 C1 97.1(12) . . . . ?
B8 B3 B2 B11 1.5(14) . . . . ?
B8 B3 B2 B6 63.6(13) . . . . ?
B8 B3 B4 B9 -35.7(10) . . . . ?
B8 B3 B4 C1 -132.7(11) . . . . ?
B8 B3 B4 B5 -97.8(12) . . . . ?
C13 N2 C5 C2 -81.2(14) . . . . ?
C13 N2 C12 C11 161.2(12) . . . . ?
B102 C107 B112 K1 151(3) . . . . ?
B102 C107 B112 B109 -68.4(13) . . . . ?
B102 C107 B112 B110 -0.7(14) . . . . ?
B102 C107 B112 B111 37.4(11) . . . . ?
B102 C107 B112 B108 -107.2(12) . . . . ?
B102 C107 B103 C101 41.1(10) . . . . ?
B102 C107 B103 B104 101.4(12) . . . . ?
B102 C107 B103 B108 141.9(11) . . . . ?
B102 C107 B111 B112 -141.1(12) . . . . ?
B102 C107 B111 B110 -104.1(12) . . . . ?
B102 C107 B111 B106 -40.7(10) . . . . ?
B102 C107 B108 B112 104.0(12) . . . . ?
B102 C107 B108 B109 65.8(13) . . . . ?
B102 C107 B108 B103 -38.0(11) . . . . ?
B102 C107 B108 B104 2.3(14) . . . . ?
B102 B103 C101 B106 37.4(12) . . . . ?
B102 B103 C101 B104 143.2(12) . . . . ?
B102 B103 C101 B105 107.3(13) . . . . ?
B102 B103 B104 B109 65.3(14) . . . . ?
B102 B103 B104 C101 -32.1(11) . . . . ?
B102 B103 B104 B108 100.5(12) . . . . ?
B102 B103 B104 B105 0.8(16) . . . . ?
B102 B103 B108 C107 33.3(10) . . . . ?
B102 B103 B108 B112 -0.8(16) . . . . ?
B102 B103 B108 B109 -65.3(15) . . . . ?
B102 B103 B108 B104 -100.8(13) . . . . ?
B102 C101 B106 B110 103.5(12) . . . . ?
B102 C101 B106 B111 39.8(10) . . . . ?
B102 C101 B106 B105 143.9(12) . . . . ?
B102 C101 B104 B109 -66.6(13) . . . . ?
B102 C101 B104 B103 36.7(11) . . . . ?
B102 C101 B104 B108 -3.7(14) . . . . ?
B102 C101 B104 B105 -106.7(12) . . . . ?
B102 C101 B105 B109 67.9(13) . . . . ?
B102 C101 B105 B110 3.5(15) . . . . ?
B102 C101 B105 B106 -35.6(11) . . . . ?
B102 C101 B105 B104 107.3(13) . . . . ?
B102 B111 B106 B110 -141.6(11) . . . . ?
B102 B111 B106 C101 -38.9(10) . . . . ?
B102 B111 B106 B105 -100.7(12) . . . . ?
B102 B106 B105 B109 -63.6(13) . . . . ?
B102 B106 B105 B110 -103.7(12) . . . . ?
B102 B106 B105 C101 31.6(10) . . . . ?
B102 B106 B105 B104 -0.5(14) . . . . ?
C53 N5 C41 C42 163.4(12) . . . . ?
C24 O13 C25 C26 -176.5(11) . . . . ?
C11 O7 C10 K2 176(3) . . . . ?
C11 O7 C10 C9 -167(2) . . . . ?
C42 O17 C43 C44 179.7(11) . . . . ?
C45 O18 C44 C43 175.9(12) . . . . ?
C32 N4 C33 C34 163.2(12) . . . . ?
C32 N4 C23 C24 -79.4(14) . . . . ?
B111 C107 B112 K1 113(4) . . . . ?
B111 C107 B112 B109 -105.8(12) . . . . ?
B111 C107 B112 B110 -38.2(10) . . . . ?
B111 C107 B112 B108 -144.7(11) . . . . ?
B111 C107 B103 C101 4.3(14) . . . . ?
B111 C107 B103 B102 -36.8(11) . . . . ?
B111 C107 B103 B104 64.6(14) . . . . ?
B111 C107 B103 B108 105.1(12) . . . . ?
B111 C107 B102 B103 142.7(12) . . . . ?
B111 C107 B102 C101 101.2(11) . . . . ?
B111 C107 B102 B106 40.3(10) . . . . ?
B111 C107 B108 B112 34.1(11) . . . . ?
B111 C107 B108 B109 -4.1(14) . . . . ?
B111 C107 B108 B103 -107.9(13) . . . . ?
B111 C107 B108 B104 -67.5(13) . . . . ?
B111 B112 B109 K1 125.3(9) . . . . ?
B111 B112 B109 S3 152.3(10) . . . . ?
B111 B112 B109 B110 39.9(10) . . . . ?
B111 B112 B109 B104 -62.3(13) . . . . ?
B111 B112 B109 B108 -100.3(11) . . . . ?
B111 B112 B109 B105 -0.6(13) . . . . ?
B111 B112 B110 S4 108.7(12) . . . . ?
B111 B112 B110 B109 -137.9(11) . . . . ?
B111 B112 B110 B106 -38.6(9) . . . . ?
B111 B112 B110 B105 -98.6(11) . . . . ?
B111 B112 B108 C107 -31.6(10) . . . . ?
B111 B112 B108 B109 105.8(12) . . . . ?
B111 B112 B108 B103 2.0(15) . . . . ?
B111 B112 B108 B104 66.0(13) . . . . ?
B111 B110 B106 C101 -95.7(11) . . . . ?
B111 B110 B106 B102 -34.7(9) . . . . ?
B111 B110 B106 B105 -135.1(11) . . . . ?
B111 B110 B105 B109 -98.5(10) . . . . ?
B111 B110 B105 C101 -0.3(13) . . . . ?
B111 B110 B105 B106 38.0(10) . . . . ?
B111 B110 B105 B104 -60.6(13) . . . . ?
B111 B102 B106 B110 35.6(10) . . . . ?
B111 B102 B106 C101 133.6(11) . . . . ?
B111 B102 B106 B105 101.2(11) . . . . ?
B111 B106 B105 B109 -0.8(14) . . . . ?
B111 B106 B105 B110 -40.8(10) . . . . ?
B111 B106 B105 C101 94.5(11) . . . . ?
B111 B106 B105 B104 62.4(13) . . . . ?
C12 N2 C5 C2 156.5(12) . . . . ?
C12 N2 C13 C14 -80.9(15) . . . . ?
B106 B110 B111 C107 97.4(11) . . . . ?
B106 B110 B111 B112 134.0(11) . . . . ?
B106 B110 B111 B102 35.4(10) . . . . ?
B106 B110 B105 B109 -136.4(11) . . . . ?
B106 B110 B105 C101 -38.2(9) . . . . ?
B106 B110 B105 B104 -98.5(12) . . . . ?
B106 C101 B102 C107 -101.1(11) . . . . ?
B106 C101 B102 B103 -142.2(12) . . . . ?
B106 C101 B102 B111 -40.5(10) . . . . ?
B106 C101 B104 B109 4.1(15) . . . . ?
B106 C101 B104 B103 107.4(14) . . . . ?
B106 C101 B104 B108 67.0(14) . . . . ?
B106 C101 B104 B105 -36.0(11) . . . . ?
B106 C101 B105 B109 103.5(11) . . . . ?
B106 C101 B105 B110 39.1(10) . . . . ?
B106 C101 B105 B104 142.9(12) . . . . ?
B106 B102 B111 C107 -133.7(11) . . . . ?
B106 B102 B111 B112 -99.3(12) . . . . ?
B106 B102 B111 B110 -35.4(10) . . . . ?
B5 B9 B10 S2 -112.8(12) . . . . ?
B5 B9 B10 B11 97.3(11) . . . . ?
B5 B9 B10 B6 36.9(10) . . . . ?
B5 B9 B10 B12 134.3(12) . . . . ?
B5 B9 B8 C7 -59.6(13) . . . . ?
B5 B9 B8 B3 2.6(14) . . . . ?
B5 B9 B8 B4 39.2(10) . . . . ?
B5 B9 B8 B12 -98.1(10) . . . . ?
B5 B9 B4 C1 -39.3(9) . . . . ?
B5 B9 B4 B3 -99.6(12) . . . . ?
B5 B9 B4 B8 -134.7(11) . . . . ?
B5 B9 B12 C7 61.3(12) . . . . ?
B5 B9 B12 B10 -39.6(10) . . . . ?
B5 B9 B12 B8 98.6(12) . . . . ?
B5 B9 B12 B11 -0.9(15) . . . . ?
B5 C1 B3 C7 65.0(13) . . . . ?
B5 C1 B3 B8 4.3(14) . . . . ?
B5 C1 B3 B2 106.1(12) . . . . ?
B5 C1 B3 B4 -37.1(11) . . . . ?
B5 C1 B2 C7 -63.7(12) . . . . ?
B5 C1 B2 B3 -104.9(12) . . . . ?
B5 C1 B2 B11 -2.7(14) . . . . ?
B5 C1 B2 B6 36.8(10) . . . . ?
B5 C1 B6 B10 -38.5(10) . . . . ?
B5 C1 B6 B11 -101.2(11) . . . . ?
B5 C1 B6 B2 -141.8(11) . . . . ?
B5 C1 B4 B9 38.9(9) . . . . ?
B5 C1 B4 B3 140.8(11) . . . . ?
B5 C1 B4 B8 100.9(11) . . . . ?
B5 B10 B11 C7 57.8(11) . . . . ?
B5 B10 B11 B2 -3.9(13) . . . . ?
B5 B10 B11 B6 -38.5(9) . . . . ?
B5 B10 B11 B12 95.9(11) . . . . ?
B5 B10 B6 C1 38.1(10) . . . . ?
B5 B10 B6 B11 135.2(11) . . . . ?
B5 B10 B6 B2 101.0(12) . . . . ?
B5 B10 B12 C7 -61.8(12) . . . . ?
B5 B10 B12 B9 37.7(10) . . . . ?
B5 B10 B12 B8 -0.5(13) . . . . ?
B5 B10 B12 B11 -99.2(11) . . . . ?
B104 B109 B110 S4 -151.4(10) . . . . ?
B104 B109 B110 B112 95.8(11) . . . . ?
B104 B109 B110 B111 60.0(12) . . . . ?
B104 B109 B110 B106 0.0(13) . . . . ?
B104 B109 B110 B105 -37.3(10) . . . . ?
B104 B109 B108 C107 -97.7(12) . . . . ?
B104 B109 B108 B112 -135.5(12) . . . . ?
B104 B109 B108 B103 -35.4(11) . . . . ?
B104 B109 B105 B110 138.0(11) . . . . ?
B104 B109 B105 C101 38.2(10) . . . . ?
B104 B109 B105 B106 98.9(12) . . . . ?
B104 B103 C101 B102 -143.2(12) . . . . ?
B104 B103 C101 B106 -105.8(12) . . . . ?
B104 B103 C101 B105 -35.9(11) . . . . ?
B104 B103 B102 C107 -97.5(12) . . . . ?
B104 B103 B102 C101 32.6(11) . . . . ?
B104 B103 B102 B111 -64.5(15) . . . . ?
B104 B103 B102 B106 -1.1(16) . . . . ?
B104 B103 B108 C107 134.1(12) . . . . ?
B104 B103 B108 B112 100.0(12) . . . . ?
B104 B103 B108 B109 35.5(11) . . . . ?
B104 C101 B102 C107 4.9(14) . . . . ?
B104 C101 B102 B103 -36.2(11) . . . . ?
B104 C101 B102 B111 65.5(13) . . . . ?
B104 C101 B102 B106 106.0(12) . . . . ?
B104 C101 B106 B110 -4.2(16) . . . . ?
B104 C101 B106 B102 -107.7(13) . . . . ?
B104 C101 B106 B111 -67.9(14) . . . . ?
B104 C101 B106 B105 36.2(12) . . . . ?
B104 C101 B105 B109 -39.4(10) . . . . ?
B104 C101 B105 B110 -103.8(12) . . . . ?
B104 C101 B105 B106 -142.9(12) . . . . ?
C8 O8 C9 C10 -176(2) . . . . ?
B11 C7 B3 C1 3.3(14) . . . . ?
B11 C7 B3 B8 104.2(12) . . . . ?
B11 C7 B3 B2 -38.3(11) . . . . ?
B11 C7 B3 B4 64.6(13) . . . . ?
B11 C7 B8 B9 -3.2(14) . . . . ?
B11 C7 B8 B3 -107.1(11) . . . . ?
B11 C7 B8 B4 -67.3(13) . . . . ?
B11 C7 B8 B12 36.1(10) . . . . ?
B11 C7 B2 C1 99.9(11) . . . . ?
B11 C7 B2 B3 140.9(11) . . . . ?
B11 C7 B2 B6 39.8(10) . . . . ?
B11 C7 B12 B9 -103.6(10) . . . . ?
B11 C7 B12 B10 -37.6(10) . . . . ?
B11 C7 B12 B8 -141.9(11) . . . . ?
B11 B10 B5 B9 -98.9(10) . . . . ?
B11 B10 B5 C1 2.1(12) . . . . ?
B11 B10 B5 B6 38.2(9) . . . . ?
B11 B10 B5 B4 -59.8(13) . . . . ?
B11 B10 B6 C1 -97.1(11) . . . . ?
B11 B10 B6 B5 -135.2(11) . . . . ?
B11 B10 B6 B2 -34.2(10) . . . . ?
B11 B10 B12 C7 37.4(10) . . . . ?
B11 B10 B12 B9 137.0(12) . . . . ?
B11 B10 B12 B8 98.8(12) . . . . ?
B11 B2 B6 C1 133.9(11) . . . . ?
B11 B2 B6 B10 33.9(10) . . . . ?
B11 B2 B6 B5 99.3(11) . . . . ?
B108 C107 B112 K1 -102(4) . . . . ?
B108 C107 B112 B109 38.8(10) . . . . ?
B108 C107 B112 B110 106.5(12) . . . . ?
B108 C107 B112 B111 144.7(11) . . . . ?
B108 C107 B103 C101 -100.8(12) . . . . ?
B108 C107 B103 B102 -141.9(11) . . . . ?
B108 C107 B103 B104 -40.4(10) . . . . ?
B108 C107 B102 B103 37.2(11) . . . . ?
B108 C107 B102 C101 -4.3(13) . . . . ?
B108 C107 B102 B111 -105.5(11) . . . . ?
B108 C107 B102 B106 -65.2(13) . . . . ?
B108 C107 B111 B112 -33.9(11) . . . . ?
B108 C107 B111 B110 3.0(15) . . . . ?
B108 C107 B111 B102 107.1(12) . . . . ?
B108 C107 B111 B106 66.4(13) . . . . ?
B108 B112 B109 K1 -134.4(8) . . . . ?
B108 B112 B109 S3 -107.4(12) . . . . ?
B108 B112 B109 B110 140.2(11) . . . . ?
B108 B112 B109 B104 38.0(10) . . . . ?
B108 B112 B109 B105 99.7(11) . . . . ?
B108 B112 B110 S4 -151.2(10) . . . . ?
B108 B112 B110 B109 -37.8(10) . . . . ?
B108 B112 B110 B111 100.0(11) . . . . ?
B108 B112 B110 B106 61.4(12) . . . . ?
B108 B112 B110 B105 1.4(13) . . . . ?
B108 B112 B111 C107 31.6(10) . . . . ?
B108 B112 B111 B110 -107.0(12) . . . . ?
B108 B112 B111 B102 -2.5(14) . . . . ?
B108 B112 B111 B106 -66.2(13) . . . . ?
B108 B109 B110 S4 147.1(10) . . . . ?
B108 B109 B110 B112 34.3(9) . . . . ?
B108 B109 B110 B111 -1.5(13) . . . . ?
B108 B109 B110 B106 -61.5(12) . . . . ?
B108 B109 B110 B105 -98.8(11) . . . . ?
B108 B109 B104 B103 34.5(10) . . . . ?
B108 B109 B104 C101 96.2(12) . . . . ?
B108 B109 B104 B105 135.9(12) . . . . ?
B108 B109 B105 B110 99.9(11) . . . . ?
B108 B109 B105 C101 0.2(13) . . . . ?
B108 B109 B105 B106 60.9(13) . . . . ?
B108 B109 B105 B104 -38.0(10) . . . . ?
B108 B103 C101 B102 -101.8(12) . . . . ?
B108 B103 C101 B106 -64.4(14) . . . . ?
B108 B103 C101 B104 41.4(10) . . . . ?
B108 B103 C101 B105 5.5(15) . . . . ?
B108 B103 B102 C107 -33.8(11) . . . . ?
B108 B103 B102 C101 96.3(13) . . . . ?
B108 B103 B102 B111 -0.7(16) . . . . ?
B108 B103 B102 B106 62.6(15) . . . . ?
B108 B103 B104 B109 -35.2(10) . . . . ?
B108 B103 B104 C101 -132.6(11) . . . . ?
B108 B103 B104 B105 -99.6(12) . . . . ?
B108 B104 B105 B109 39.5(10) . . . . ?
B108 B104 B105 B110 0.6(15) . . . . ?
B108 B104 B105 C101 -95.1(12) . . . . ?
B108 B104 B105 B106 -62.8(13) . . . . ?
B2 C7 B3 C1 41.6(10) . . . . ?
B2 C7 B3 B8 142.5(11) . . . . ?
B2 C7 B3 B4 102.9(12) . . . . ?
B2 C7 B8 B9 66.7(14) . . . . ?
B2 C7 B8 B3 -37.3(11) . . . . ?
B2 C7 B8 B4 2.5(15) . . . . ?
B2 C7 B8 B12 105.9(12) . . . . ?
B2 C7 B11 B10 -105.0(11) . . . . ?
B2 C7 B11 B6 -40.4(10) . . . . ?
B2 C7 B11 B12 -144.2(11) . . . . ?
B2 C7 B12 B9 -68.6(13) . . . . ?
B2 C7 B12 B10 -2.7(15) . . . . ?
B2 C7 B12 B8 -107.0(12) . . . . ?
B2 C7 B12 B11 34.9(11) . . . . ?
B2 C1 B3 C7 -41.1(10) . . . . ?
B2 C1 B3 B8 -101.8(12) . . . . ?
B2 C1 B3 B4 -143.2(12) . . . . ?
B2 C1 B5 B9 67.0(13) . . . . ?
B2 C1 B5 B10 0.4(14) . . . . ?
B2 C1 B5 B6 -36.9(10) . . . . ?
B2 C1 B5 B4 107.4(12) . . . . ?
B2 C1 B6 B10 103.3(12) . . . . ?
B2 C1 B6 B5 141.8(11) . . . . ?
B2 C1 B6 B11 40.6(10) . . . . ?
B2 C1 B4 B9 -65.6(13) . . . . ?
B2 C1 B4 B3 36.4(11) . . . . ?
B2 C1 B4 B8 -3.6(15) . . . . ?
B2 C1 B4 B5 -104.4(12) . . . . ?
B2 B3 B8 C7 32.7(10) . . . . ?
B2 B3 B8 B9 -65.7(14) . . . . ?
B2 B3 B8 B4 -102.5(12) . . . . ?
B2 B3 B8 B12 -0.3(14) . . . . ?
B2 B3 B4 B9 64.2(13) . . . . ?
B2 B3 B4 C1 -32.9(10) . . . . ?
B2 B3 B4 B8 99.9(12) . . . . ?
B2 B3 B4 B5 2.0(15) . . . . ?
B2 B11 B6 C1 -39.8(10) . . . . ?
B2 B11 B6 B10 -142.9(11) . . . . ?
B2 B11 B6 B5 -102.7(12) . . . . ?
B2 B11 B12 C7 -31.3(10) . . . . ?
B2 B11 B12 B9 65.7(14) . . . . ?
B2 B11 B12 B10 105.9(11) . . . . ?
B2 B11 B12 B8 1.9(14) . . . . ?
B6 C1 B3 C7 -3.9(14) . . . . ?
B6 C1 B3 B8 -64.7(14) . . . . ?
B6 C1 B3 B2 37.2(12) . . . . ?
B6 C1 B3 B4 -106.1(13) . . . . ?
B6 C1 B5 B9 103.9(11) . . . . ?
B6 C1 B5 B10 37.3(9) . . . . ?
B6 C1 B5 B4 144.3(11) . . . . ?
B6 C1 B2 C7 -100.5(11) . . . . ?
B6 C1 B2 B3 -141.7(12) . . . . ?
B6 C1 B2 B11 -39.6(10) . . . . ?
B6 C1 B4 B9 4.3(14) . . . . ?
B6 C1 B4 B3 106.3(12) . . . . ?
B6 C1 B4 B8 66.3(13) . . . . ?
B6 C1 B4 B5 -34.6(11) . . . . ?
B6 B10 B5 B9 -137.1(11) . . . . ?
B6 B10 B5 C1 -36.1(9) . . . . ?
B6 B10 B5 B4 -98.0(12) . . . . ?
B6 B10 B11 C7 96.3(11) . . . . ?
B6 B10 B11 B2 34.6(10) . . . . ?
B6 B10 B11 B12 134.4(11) . . . . ?
B6 B10 B12 C7 -1.3(13) . . . . ?
B6 B10 B12 B9 98.3(11) . . . . ?
B6 B10 B12 B8 60.1(13) . . . . ?
B6 B10 B12 B11 -38.7(10) . . . . ?
B6 B5 B4 B9 -104.1(11) . . . . ?
B6 B5 B4 C1 31.0(10) . . . . ?
B6 B5 B4 B3 -2.8(14) . . . . ?
B6 B5 B4 B8 -64.3(13) . . . . ?
B6 B11 B2 C7 133.7(11) . . . . ?
B6 B11 B2 C1 39.3(9) . . . . ?
B6 B11 B2 B3 99.5(12) . . . . ?
B6 B11 B12 C7 -95.5(11) . . . . ?
B6 B11 B12 B9 1.6(15) . . . . ?
B6 B11 B12 B10 41.8(10) . . . . ?
B6 B11 B12 B8 -62.2(13) . . . . ?
B4 B9 B10 S2 -149.4(10) . . . . ?
B4 B9 B10 B5 -36.6(10) . . . . ?
B4 B9 B10 B11 60.7(12) . . . . ?
B4 B9 B10 B6 0.3(12) . . . . ?
B4 B9 B10 B12 97.7(11) . . . . ?
B4 B9 B8 C7 -98.9(11) . . . . ?
B4 B9 B8 B3 -36.6(10) . . . . ?
B4 B9 B8 B12 -137.3(11) . . . . ?
B4 B9 B5 C1 38.9(10) . . . . ?
B4 B9 B5 B10 138.6(11) . . . . ?
B4 B9 B5 B6 99.6(12) . . . . ?
B4 B9 B12 C7 -0.4(12) . . . . ?
B4 B9 B12 B10 -101.2(10) . . . . ?
B4 B9 B12 B8 37.0(9) . . . . ?
B4 B9 B12 B11 -62.5(13) . . . . ?
B4 C1 B3 C7 102.2(11) . . . . ?
B4 C1 B3 B8 41.4(10) . . . . ?
B4 C1 B3 B2 143.2(12) . . . . ?
B4 C1 B5 B9 -40.4(10) . . . . ?
B4 C1 B5 B10 -107.0(11) . . . . ?
B4 C1 B5 B6 -144.3(11) . . . . ?
B4 C1 B2 C7 4.9(14) . . . . ?
B4 C1 B2 B3 -36.3(11) . . . . ?
B4 C1 B2 B11 65.8(13) . . . . ?
B4 C1 B2 B6 105.4(12) . . . . ?
B4 C1 B6 B10 -4.2(15) . . . . ?
B4 C1 B6 B5 34.3(10) . . . . ?
B4 C1 B6 B11 -67.0(14) . . . . ?
B4 C1 B6 B2 -107.5(13) . . . . ?
B4 B3 B8 C7 135.2(11) . . . . ?
B4 B3 B8 B9 36.7(10) . . . . ?
B4 B3 B8 B12 102.2(11) . . . . ?
B4 B3 B2 C7 -97.3(12) . . . . ?
B4 B3 B2 C1 33.1(10) . . . . ?
B4 B3 B2 B11 -62.5(13) . . . . ?
B4 B3 B2 B6 -0.4(14) . . . . ?
B4 B8 B12 C7 97.5(11) . . . . ?
B4 B8 B12 B9 -39.0(10) . . . . ?
B4 B8 B12 B10 0.4(14) . . . . ?
B4 B8 B12 B11 63.8(13) . . . . ?
B4 B5 B6 C1 -31.5(10) . . . . ?
B4 B5 B6 B10 106.2(11) . . . . ?
B4 B5 B6 B11 66.6(13) . . . . ?
B4 B5 B6 B2 2.6(14) . . . . ?
B105 B109 B110 S4 -114.1(12) . . . . ?
B105 B109 B110 B112 133.1(11) . . . . ?
B105 B109 B110 B111 97.3(11) . . . . ?
B105 B109 B110 B106 37.3(10) . . . . ?
B105 B109 B104 B103 -101.4(12) . . . . ?
B105 B109 B104 C101 -39.7(10) . . . . ?
B105 B109 B104 B108 -135.9(12) . . . . ?
B105 B109 B108 C107 -59.1(13) . . . . ?
B105 B109 B108 B112 -97.0(11) . . . . ?
B105 B109 B108 B103 3.1(14) . . . . ?
B105 B109 B108 B104 38.6(10) . . . . ?
B105 B110 B111 C107 59.2(12) . . . . ?
B105 B110 B111 B112 95.7(11) . . . . ?
B105 B110 B111 B102 -2.8(13) . . . . ?
B105 B110 B111 B106 -38.2(10) . . . . ?
B105 B110 B106 C101 39.4(11) . . . . ?
B105 B110 B106 B102 100.4(12) . . . . ?
B105 B110 B106 B111 135.1(11) . . . . ?
B105 C101 B102 C107 -65.8(13) . . . . ?
B105 C101 B102 B103 -106.9(13) . . . . ?
B105 C101 B102 B111 -5.2(15) . . . . ?
B105 C101 B102 B106 35.3(11) . . . . ?
B105 C101 B106 B110 -40.4(10) . . . . ?
B105 C101 B106 B102 -143.9(12) . . . . ?
B105 C101 B106 B111 -104.1(12) . . . . ?
B105 C101 B104 B109 40.1(10) . . . . ?
B105 C101 B104 B103 143.4(12) . . . . ?
B105 C101 B104 B108 103.0(12) . . . . ?
B105 B104 B108 C107 62.6(13) . . . . ?
B105 B104 B108 B112 0.3(14) . . . . ?
B105 B104 B108 B109 -39.4(10) . . . . ?
B105 B104 B108 B103 102.0(12) . . . . ?
B12 C7 B3 C1 -65.0(12) . . . . ?
B12 C7 B3 B8 35.8(10) . . . . ?
B12 C7 B3 B2 -106.7(11) . . . . ?
B12 C7 B3 B4 -3.8(14) . . . . ?
B12 C7 B8 B9 -39.2(10) . . . . ?
B12 C7 B8 B3 -143.2(10) . . . . ?
B12 C7 B8 B4 -103.4(11) . . . . ?
B12 C7 B11 B10 39.2(10) . . . . ?
B12 C7 B11 B2 144.2(11) . . . . ?
B12 C7 B11 B6 103.9(11) . . . . ?
B12 C7 B2 C1 65.5(13) . . . . ?
B12 C7 B2 B3 106.5(12) . . . . ?
B12 C7 B2 B11 -34.4(11) . . . . ?
B12 C7 B2 B6 5.5(15) . . . . ?
B12 B9 B10 S2 112.9(12) . . . . ?
B12 B9 B10 B5 -134.3(12) . . . . ?
B12 B9 B10 B11 -37.0(10) . . . . ?
B12 B9 B10 B6 -97.4(11) . . . . ?
B12 B9 B8 C7 38.4(10) . . . . ?
B12 B9 B8 B3 100.7(12) . . . . ?
B12 B9 B8 B4 137.3(11) . . . . ?
B12 B9 B5 C1 -60.8(13) . . . . ?
B12 B9 B5 B10 38.9(10) . . . . ?
B12 B9 B5 B6 -0.1(15) . . . . ?
B12 B9 B5 B4 -99.7(11) . . . . ?
B12 B9 B4 C1 58.4(12) . . . . ?
B12 B9 B4 B3 -1.8(13) . . . . ?
B12 B9 B4 B8 -36.9(9) . . . . ?
B12 B9 B4 B5 97.7(10) . . . . ?
B12 B10 B5 B9 -38.7(9) . . . . ?
B12 B10 B5 C1 62.3(11) . . . . ?
B12 B10 B5 B6 98.4(11) . . . . ?
B12 B10 B5 B4 0.4(14) . . . . ?
B12 B10 B11 C7 -38.1(10) . . . . ?
B12 B10 B11 B2 -99.8(12) . . . . ?
B12 B10 B11 B6 -134.4(11) . . . . ?
B12 B10 B6 C1 -58.3(13) . . . . ?
B12 B10 B6 B5 -96.4(11) . . . . ?
B12 B10 B6 B11 38.8(9) . . . . ?
B12 B10 B6 B2 4.6(14) . . . . ?
B12 B8 B4 B9 39.0(10) . . . . ?
B12 B8 B4 C1 -62.0(12) . . . . ?
B12 B8 B4 B3 -101.3(11) . . . . ?
B12 B8 B4 B5 -0.2(14) . . . . ?
B12 B11 B2 C7 32.1(10) . . . . ?
B12 B11 B2 C1 -62.3(12) . . . . ?
B12 B11 B2 B3 -2.1(14) . . . . ?
B12 B11 B2 B6 -101.6(11) . . . . ?
B12 B11 B6 C1 61.3(13) . . . . ?
B12 B11 B6 B10 -41.8(10) . . . . ?
B12 B11 B6 B5 -1.6(14) . . . . ?
B12 B11 B6 B2 101.1(12) . . . . ?
C9 O8 C8 C6 -166.6(15) . . . . ?
C10 O7 C11 C12 -123(3) . . . . ?
C62 C63 C65 O21 31(6) . . . . ?
C63 C62 C61 O21 -8(5) . . . . ?
C63 C65 O21 C61 -42(6) . . . . ?
C65 O21 C61 C62 33(6) . . . . ?
C61 C62 C63 C65 -14(5) . . . . ?
O64 C66 C67 C68 24(7) . . . . ?
C66 O64 C69 C68 25(9) . . . . ?
C66 C67 C68 C69 -11(7) . . . . ?
C67 C68 C69 O64 -5(8) . . . . ?
C69 O64 C66 C67 -32(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2371840'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H94 B20 K4 O19 S4, 4(C1 H3 N1)'
_chemical_formula_sum            'C47 H104.50 B20 K4 N3.50 O19 S4'
_chemical_formula_weight         1523.67

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   16.1368(6)
_cell_length_b                   25.8487(14)
_cell_length_c                   18.8254(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.405(3)
_cell_angle_gamma                90
_cell_volume                     7852.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43208
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      27.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             3212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_T_max  0.9789
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 7 5 0.0510
-2 -7 -4 0.0930
-3 7 -5 0.0780
1 -2 2 0.0890
4 0 -3 0.0630
-4 0 3 0.0190
0 -9 1 0.1200
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   'Genix Mo HF'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 154 frames, detector distance = 120 mm
;
_diffrn_reflns_number            40412
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.338
_diffrn_reflns_theta_max         27.041
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16844
_reflns_number_gt                12693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area X-Red 2.3.1.0 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 1.5 (Dolomanov et al., 2009)
and
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+18.4336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16844
_refine_ls_number_parameters     980
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.39287(4) 0.68994(3) 0.31490(4) 0.02740(15) Uani 1 1 d . . . . .
H4A H 0.487(2) 0.6398(13) 0.4371(18) 0.030(9) Uiso 1 1 d . . . . .
K2 K 0.45397(4) 0.83908(3) 0.33745(3) 0.02434(14) Uani 1 1 d . . . . .
K3 K 0.21483(4) 0.57842(3) 0.29628(3) 0.02666(15) Uani 1 1 d . . . . .
H20 H 0.238(2) 0.5432(13) 0.1487(17) 0.027(9) Uiso 1 1 d . . . . .
H33B H 0.090(2) 0.6084(13) 0.1856(17) 0.026(9) Uiso 1 1 d . . . . .
H49A H 0.113(3) 0.5358(19) 0.402(2) 0.068(14) Uiso 1 1 d . . . . .
K004 K 0.74942(4) 0.66837(3) 0.29350(4) 0.03066(16) Uani 1 1 d . . . . .
S1 S 0.57777(5) 0.74166(3) 0.33447(4) 0.02302(15) Uani 1 1 d . . . . .
S2 S 0.38143(4) 0.76095(3) 0.45120(4) 0.02328(16) Uani 1 1 d . . . . .
S3 S 0.41066(5) 0.56976(3) 0.26183(4) 0.02528(16) Uani 1 1 d . . . . .
S4 S 0.25154(4) 0.67362(3) 0.20040(4) 0.02243(15) Uani 1 1 d . . . . .
O1 O 0.84270(14) 0.76470(9) 0.26908(12) 0.0326(5) Uani 1 1 d . . . . .
O2 O 0.85936(14) 0.71353(9) 0.40032(12) 0.0312(5) Uani 1 1 d . . . . .
O3 O 0.86061(14) 0.60732(9) 0.40117(12) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.77588(16) 0.55674(10) 0.28962(13) 0.0416(6) Uani 1 1 d . . . . .
O5 O 0.74929(17) 0.61023(14) 0.15798(14) 0.0562(8) Uani 1 1 d . . . . .
O6 O 0.74332(15) 0.71951(12) 0.16139(13) 0.0451(7) Uani 1 1 d . . . . .
O7 O 0.49650(12) 0.83784(8) 0.18746(11) 0.0244(4) Uani 1 1 d . . . . .
O8 O 0.34726(13) 0.80058(9) 0.24038(11) 0.0263(5) Uani 1 1 d . . . . .
O9 O 0.27680(14) 0.86815(9) 0.34496(12) 0.0322(5) Uani 1 1 d . . . . .
O10 O 0.38269(14) 0.93087(10) 0.43395(12) 0.0340(5) Uani 1 1 d . . . . .
O11 O 0.54629(13) 0.90383(8) 0.41260(11) 0.0262(5) Uani 1 1 d . . . . .
O12 O 0.59322(13) 0.90901(8) 0.27192(11) 0.0273(5) Uani 1 1 d . . . . .
O13 O 0.07886(13) 0.67161(9) 0.33700(11) 0.0279(5) Uani 1 1 d . . . . .
O14 O -0.01078(14) 0.60035(9) 0.24749(11) 0.0298(5) Uani 1 1 d . . . . .
O15 O 0.08894(14) 0.51537(8) 0.24029(11) 0.0290(5) Uani 1 1 d . . . . .
O16 O 0.20805(14) 0.47179(8) 0.32701(11) 0.0297(5) Uani 1 1 d . . . . .
O17 O 0.26457(14) 0.53874(9) 0.43479(12) 0.0310(5) Uani 1 1 d . . . . .
O18 O 0.22950(14) 0.64402(9) 0.41304(11) 0.0311(5) Uani 1 1 d . . . . .
O19 O 0.59155(14) 0.62871(9) 0.27355(13) 0.0371(6) Uani 1 1 d . . . . .
H19A H 0.544359 0.641170 0.290263 0.056 Uiso 1 1 d R U . . .
H19B H 0.577044 0.600792 0.249239 0.056 Uiso 1 1 d R U . . .
N4 N 0.0349(2) 0.56471(16) 0.54398(18) 0.0605(10) Uani 1 1 d . . . . .
C1 C 0.57514(18) 0.65581(12) 0.54207(15) 0.0242(6) Uani 1 1 d . . . . .
H1 H 0.576424 0.613973 0.557508 0.029 Uiso 1 1 calc R U . . .
C2 C 0.62354(18) 0.74966(12) 0.57003(15) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.659695 0.776160 0.605667 0.029 Uiso 1 1 calc R U . . .
C3 C 0.31265(19) 0.55446(13) 0.03819(16) 0.0279(7) Uani 1 1 d . . . . .
H3 H 0.275130 0.524874 0.008728 0.033 Uiso 1 1 calc R U . . .
C4 C 0.43223(19) 0.62187(12) 0.03482(16) 0.0276(7) Uani 1 1 d . . . . .
H4 H 0.481540 0.641294 0.002839 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7932(2) 0.76327(17) 0.1491(2) 0.0448(9) Uani 1 1 d . . . . .
H5A H 0.768451 0.784740 0.110953 0.054 Uiso 1 1 calc R U . . .
H5B H 0.849135 0.752320 0.133947 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7993(2) 0.79387(16) 0.2162(2) 0.0439(9) Uani 1 1 d . . . . .
H6A H 0.828979 0.826700 0.207178 0.053 Uiso 1 1 calc R U . . .
H6B H 0.743020 0.802351 0.233329 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8436(2) 0.79150(14) 0.33449(19) 0.0390(8) Uani 1 1 d . . . . .
H7A H 0.786427 0.794615 0.352756 0.047 Uiso 1 1 calc R U . . .
H7B H 0.866014 0.826782 0.327580 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8965(2) 0.76259(13) 0.38699(18) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.952870 0.757764 0.367702 0.042 Uiso 1 1 calc R U . . .
H8B H 0.901065 0.782477 0.431788 0.042 Uiso 1 1 calc R U . . .
C9 C 0.9038(2) 0.68569(14) 0.45303(17) 0.0341(8) Uani 1 1 d . . . . .
H9A H 0.906221 0.706008 0.497574 0.041 Uiso 1 1 calc R U . . .
H9B H 0.961244 0.679402 0.437001 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8612(2) 0.63550(14) 0.46585(16) 0.0314(7) Uani 1 1 d . . . . .
H10A H 0.890971 0.615695 0.503143 0.038 Uiso 1 1 calc R U . . .
H10B H 0.803805 0.641648 0.481934 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8263(2) 0.55721(14) 0.40852(19) 0.0356(8) Uani 1 1 d . . . . .
H11A H 0.768143 0.559651 0.424526 0.043 Uiso 1 1 calc R U . . .
H11B H 0.858200 0.537170 0.444234 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8300(2) 0.53104(15) 0.3380(2) 0.0407(9) Uani 1 1 d . . . . .
H12A H 0.887387 0.531980 0.319869 0.049 Uiso 1 1 calc R U . . .
H12B H 0.813162 0.494382 0.342897 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7784(3) 0.5337(2) 0.2214(2) 0.0602(13) Uani 1 1 d . . . . .
H13A H 0.764310 0.496490 0.224968 0.072 Uiso 1 1 calc R U . . .
H13B H 0.834978 0.536613 0.201761 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7181(3) 0.5602(2) 0.1735(2) 0.0586(12) Uani 1 1 d . . . . .
H14A H 0.710867 0.540192 0.129019 0.070 Uiso 1 1 calc R U . . .
H14B H 0.663531 0.563037 0.196900 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6923(3) 0.6397(2) 0.11616(19) 0.0537(12) Uani 1 1 d . . . . .
H15A H 0.640916 0.646039 0.143231 0.064 Uiso 1 1 calc R U . . .
H15B H 0.677632 0.620584 0.072278 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7326(3) 0.6899(2) 0.09785(19) 0.0582(13) Uani 1 1 d . . . . .
H16A H 0.787046 0.683420 0.075647 0.070 Uiso 1 1 calc R U . . .
H16B H 0.697535 0.709165 0.063561 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6127(2) 0.89278(13) 0.20170(16) 0.0282(7) Uani 1 1 d . . . . .
H17A H 0.673440 0.894775 0.195372 0.034 Uiso 1 1 calc R U . . .
H17B H 0.586749 0.917094 0.167525 0.034 Uiso 1 1 calc R U . . .
C18 C 0.58441(19) 0.83878(13) 0.18427(16) 0.0274(7) Uani 1 1 d . . . . .
H18A H 0.603016 0.828979 0.136111 0.033 Uiso 1 1 calc R U . . .
H18B H 0.608203 0.813906 0.218799 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4636(2) 0.78874(12) 0.16659(16) 0.0254(6) Uani 1 1 d . . . . .
H19C H 0.4853(19) 0.7626(13) 0.1986(17) 0.019(8) Uiso 1 1 d . . . . .
H19D H 0.483(2) 0.7801(13) 0.1173(18) 0.026(8) Uiso 1 1 d . . . . .
C20 C 0.37120(19) 0.79222(13) 0.16819(15) 0.0260(6) Uani 1 1 d . . . . .
H20A H 0.351844 0.821216 0.137988 0.031 Uiso 1 1 calc R U . . .
H20B H 0.346289 0.759780 0.149990 0.031 Uiso 1 1 calc R U . . .
C21 C 0.26026(19) 0.81044(13) 0.24661(16) 0.0268(6) Uani 1 1 d . . . . .
H21A H 0.228332 0.780193 0.229353 0.032 Uiso 1 1 calc R U . . .
H21B H 0.244692 0.840806 0.217371 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2407(2) 0.82058(13) 0.32289(17) 0.0292(7) Uani 1 1 d . . . . .
H22A H 0.178(2) 0.8233(13) 0.3293(17) 0.025(8) Uiso 1 1 d . . . . .
H22B H 0.261(2) 0.7929(13) 0.3548(17) 0.024(8) Uiso 1 1 d . . . . .
C23 C 0.2613(2) 0.87616(15) 0.41980(19) 0.0385(8) Uani 1 1 d . . . . .
H23A H 0.287602 0.848210 0.447939 0.046 Uiso 1 1 calc R U . . .
H23B H 0.200896 0.875403 0.428730 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2957(2) 0.92666(16) 0.44132(19) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.268913 0.954041 0.412400 0.050 Uiso 1 1 calc R U . . .
H24B H 0.281283 0.933048 0.491597 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4320(2) 0.91087(14) 0.49045(17) 0.0309(7) Uani 1 1 d . . . . .
H25A H 0.410(2) 0.9264(14) 0.5373(19) 0.035(10) Uiso 1 1 d . . . . .
H25B H 0.425(2) 0.8729(15) 0.4928(19) 0.037(10) Uiso 1 1 d . . . . .
C26 C 0.5200(2) 0.92656(13) 0.47697(16) 0.0311(7) Uani 1 1 d . . . . .
H26A H 0.523865 0.964702 0.473699 0.037 Uiso 1 1 calc R U . . .
H26B H 0.555950 0.914840 0.516620 0.037 Uiso 1 1 calc R U . . .
C27 C 0.62798(19) 0.91782(13) 0.39306(16) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.667577 0.907566 0.430921 0.034 Uiso 1 1 calc R U . . .
H27B H 0.631675 0.955750 0.386566 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6489(2) 0.89096(13) 0.32543(16) 0.0276(7) Uani 1 1 d . . . . .
H28A H 0.6464(18) 0.8538(12) 0.3305(15) 0.014(7) Uiso 1 1 d . . . . .
H28B H 0.709(2) 0.9000(13) 0.3108(17) 0.027(9) Uiso 1 1 d . . . . .
C29 C 0.1784(2) 0.68761(14) 0.42915(17) 0.0321(7) Uani 1 1 d . . . . .
H29A H 0.212267 0.715282 0.451199 0.038 Uiso 1 1 calc R U . . .
H29B H 0.134836 0.677390 0.463190 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1393(2) 0.70707(13) 0.36197(17) 0.0302(7) Uani 1 1 d . . . . .
H30A H 0.112965 0.741050 0.370787 0.036 Uiso 1 1 calc R U . . .
H30B H 0.182391 0.711817 0.325398 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0413(2) 0.68808(13) 0.27171(16) 0.0289(7) Uani 1 1 d . . . . .
H31A H 0.081869 0.685809 0.232594 0.035 Uiso 1 1 calc R U . . .
H31B H 0.022716 0.724452 0.275739 0.035 Uiso 1 1 calc R U . . .
C32 C -0.0311(2) 0.65356(13) 0.25667(16) 0.0282(7) Uani 1 1 d . . . . .
H32A H -0.070805 0.656600 0.296331 0.034 Uiso 1 1 calc R U . . .
H32B H -0.059478 0.666011 0.213102 0.034 Uiso 1 1 calc R U . . .
C33 C 0.0329(2) 0.58978(14) 0.18461(17) 0.0304(7) Uani 1 1 d . . . . .
H33A H -0.001(2) 0.6044(15) 0.143(2) 0.046(11) Uiso 1 1 d . . . . .
C34 C 0.0433(2) 0.53245(13) 0.17971(17) 0.0321(7) Uani 1 1 d . . . . .
H34A H -0.011636 0.515401 0.178254 0.039 Uiso 1 1 calc R U . . .
H34B H 0.073339 0.523388 0.135768 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1068(2) 0.46159(13) 0.23621(18) 0.0323(7) Uani 1 1 d . . . . .
H35A H 0.150044 0.455405 0.200164 0.039 Uiso 1 1 calc R U . . .
H35B H 0.056344 0.442367 0.221800 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1361(2) 0.44307(12) 0.30678(18) 0.0315(7) Uani 1 1 d . . . . .
H36A H 0.092017 0.447893 0.342479 0.038 Uiso 1 1 calc R U . . .
H36B H 0.149604 0.405755 0.304297 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2425(2) 0.45407(13) 0.39179(18) 0.0362(8) Uani 1 1 d . . . . .
H37A H 0.268338 0.419694 0.384950 0.043 Uiso 1 1 calc R U . . .
H37B H 0.198608 0.450737 0.427948 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3067(2) 0.49244(15) 0.4162(2) 0.0367(8) Uani 1 1 d . . . . .
H38A H 0.349(2) 0.5022(14) 0.3765(19) 0.032(9) Uiso 1 1 d . . . . .
H38B H 0.338(2) 0.4801(14) 0.459(2) 0.039(10) Uiso 1 1 d . . . . .
C39 C 0.3202(2) 0.57879(14) 0.45637(18) 0.0334(7) Uani 1 1 d . . . . .
H39A H 0.362(2) 0.5890(13) 0.4189(18) 0.029(9) Uiso 1 1 d . . . . .
H39B H 0.354(2) 0.5690(14) 0.502(2) 0.040(10) Uiso 1 1 d . . . . .
C40 C 0.2710(2) 0.62546(14) 0.47535(17) 0.0344(8) Uani 1 1 d . . . . .
H40A H 0.229895 0.616541 0.512180 0.041 Uiso 1 1 calc R U . . .
H40B H 0.308049 0.652640 0.494626 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0445(2) 0.56026(14) 0.48483(18) 0.0337(7) Uani 1 1 d . . . . .
C49 C 0.0567(2) 0.55315(18) 0.40926(19) 0.0381(8) Uani 1 1 d . . . . .
H49B H 0.055(3) 0.5829(18) 0.386(2) 0.051(12) Uiso 1 1 d . . . . .
H49C H 0.015(3) 0.5306(19) 0.391(2) 0.065(14) Uiso 1 1 d . . . . .
B1 B 0.5738(2) 0.69988(15) 0.60844(18) 0.0266(7) Uani 1 1 d . . . . .
H1A H 0.574452 0.690943 0.666654 0.032 Uiso 1 1 calc R U . . .
B2 B 0.6626(2) 0.69026(14) 0.55484(18) 0.0245(7) Uani 1 1 d . . . . .
H2A H 0.721903 0.674871 0.577841 0.029 Uiso 1 1 calc R U . . .
B3 B 0.6291(2) 0.67363(14) 0.46829(17) 0.0224(7) Uani 1 1 d . . . . .
H3A H 0.665469 0.646431 0.434255 0.027 Uiso 1 1 calc R U . . .
B4 B 0.5191(2) 0.67361(13) 0.46782(17) 0.0221(7) Uani 1 1 d . . . . .
B5 B 0.4850(2) 0.68891(14) 0.55489(18) 0.0241(7) Uani 1 1 d . . . . .
H5 H 0.427206 0.671720 0.577570 0.029 Uiso 1 1 calc R U . . .
B6 B 0.6625(2) 0.73708(14) 0.48701(17) 0.0236(7) Uani 1 1 d . . . . .
H6 H 0.721690 0.753478 0.465857 0.028 Uiso 1 1 calc R U . . .
B7 B 0.5736(2) 0.72701(13) 0.42937(18) 0.0217(7) Uani 1 1 d . . . . .
B8 B 0.4795(2) 0.73719(13) 0.48569(17) 0.0220(7) Uani 1 1 d . . . . .
B9 B 0.5180(2) 0.75263(14) 0.57332(17) 0.0241(7) Uani 1 1 d . . . . .
H9 H 0.482436 0.779412 0.608598 0.029 Uiso 1 1 calc R U . . .
B10 B 0.5721(2) 0.77566(14) 0.49807(17) 0.0227(7) Uani 1 1 d . . . . .
H10 H 0.572182 0.817729 0.483843 0.027 Uiso 1 1 calc R U . . .
B11 B 0.3467(2) 0.65743(14) 0.05640(18) 0.0265(7) Uani 1 1 d . . . . .
H11 H 0.336834 0.698851 0.041051 0.032 Uiso 1 1 calc R U . . .
B12 B 0.3424(2) 0.60713(15) -0.00735(19) 0.0290(8) Uani 1 1 d . . . . .
H12 H 0.328112 0.614843 -0.064682 0.035 Uiso 1 1 calc R U . . .
B13 B 0.4149(2) 0.55858(15) 0.01902(19) 0.0289(8) Uani 1 1 d . . . . .
H13 H 0.448580 0.534458 -0.020902 0.035 Uiso 1 1 calc R U . . .
B14 B 0.4627(2) 0.57851(14) 0.09914(19) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.528581 0.568149 0.111799 0.032 Uiso 1 1 calc R U . . .
B15 B 0.4203(2) 0.63957(13) 0.12226(18) 0.0231(7) Uani 1 1 d . . . . .
H15 H 0.458905 0.669420 0.150151 0.028 Uiso 1 1 calc R U . . .
B16 B 0.3819(2) 0.53276(14) 0.10097(18) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.392300 0.491086 0.114664 0.032 Uiso 1 1 calc R U . . .
B17 B 0.3866(2) 0.58265(13) 0.16886(18) 0.0229(7) Uani 1 1 d . . . . .
B18 B 0.3109(2) 0.63348(14) 0.14046(17) 0.0232(7) Uani 1 1 d . . . . .
B19 B 0.2658(2) 0.61164(15) 0.05862(18) 0.0275(8) Uani 1 1 d . . . . .
H19 H 0.200163 0.621602 0.044690 0.033 Uiso 1 1 calc R U . . .
B20 B 0.2902(2) 0.56614(14) 0.12588(18) 0.0250(7) Uani 1 1 d . . . . .
N1 N 0.4717(3) 0.37332(19) 0.1385(3) 0.0806(13) Uani 1 1 d . . . . .
C41 C 0.4447(4) 0.39661(19) 0.1858(3) 0.0716(15) Uani 1 1 d . . . . .
C42 C 0.4025(5) 0.42578(19) 0.2448(3) 0.092(2) Uani 1 1 d . . . . .
H H 0.419481 0.411306 0.290706 0.138 Uiso 1 1 calc R U . . .
HA H 0.342230 0.422639 0.239250 0.138 Uiso 1 1 calc R U . . .
HB H 0.418231 0.462358 0.242620 0.138 Uiso 1 1 calc R U . . .
N2 N 0.6611(5) 0.4326(3) 0.3222(6) 0.211(5) Uani 1 1 d D . . . .
C47 C 0.5804(4) 0.5243(3) 0.3738(4) 0.125(3) Uani 1 1 d D . . . .
HC H 0.596448 0.550713 0.339193 0.187 Uiso 0.5 1 d R U P A 1
HD H 0.599968 0.534513 0.421203 0.187 Uiso 0.5 1 d R U P A 1
HE H 0.519978 0.520873 0.374083 0.187 Uiso 0.5 1 d R U P A 1
HF H 0.584778 0.511023 0.325224 0.187 Uiso 0.5 1 d R U P B 2
HG H 0.635948 0.526953 0.394984 0.187 Uiso 0.5 1 d R U P B 2
HH H 0.554458 0.558563 0.372923 0.187 Uiso 0.5 1 d R U P B 2
C45 C 0.6199(6) 0.4721(4) 0.3538(5) 0.059(2) Uani 0.5 1 d D . P C 1
N3 N 0.5018(6) 0.4658(5) 0.4364(7) 0.124(5) Uani 0.5 1 d . . P C 2
C43 C 0.6312(10) 0.4498(7) 0.2537(9) 0.125(6) Uani 0.5 1 d D . P C 2
C44 C 0.5820(10) 0.4729(8) 0.1909(9) 0.135(6) Uani 0.5 1 d D . P C 2
HI H 0.620634 0.486433 0.155454 0.162 Uiso 0.5 1 calc R U P C 2
HJ H 0.546708 0.501100 0.207975 0.162 Uiso 0.5 1 calc R U P C 2
HK H 0.547367 0.446007 0.169200 0.162 Uiso 0.5 1 calc R U P C 2
C46 C 0.5379(5) 0.4945(4) 0.4098(6) 0.070(3) Uani 0.5 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 S4 3.1553(10) . ?
K1 S2 3.1612(10) . ?
K1 O8 3.267(2) . ?
K1 S3 3.2764(10) . ?
K1 S1 3.2879(10) . ?
K1 B4 3.540(3) . ?
K1 K2 4.0009(10) . ?
K1 K3 4.0832(9) . ?
K1 H4A 3.04(3) . ?
K1 H19A 2.7922 . ?
K2 O11 2.644(2) . ?
K2 O8 2.693(2) . ?
K2 O7 2.911(2) . ?
K2 O9 2.960(2) . ?
K2 O12 3.143(2) . ?
K2 S2 3.1732(10) . ?
K2 O10 3.207(2) . ?
K2 S1 3.2150(10) . ?
K2 C28 3.428(3) . ?
K2 C25 3.447(3) . ?
K2 C19 3.474(3) . ?
K2 C22 3.484(3) . ?
K3 O18 2.785(2) . ?
K3 O15 2.804(2) . ?
K3 O16 2.818(2) . ?
K3 O17 2.910(2) . ?
K3 S4 3.1113(10) . ?
K3 S3 3.2381(10) . ?
K3 O13 3.351(2) . ?
K3 C49 3.397(4) . ?
K3 C39 3.450(3) . ?
K3 B20 3.453(3) . ?
K3 C38 3.491(4) . ?
K3 H20 2.95(3) . ?
K3 H33B 2.99(3) . ?
K3 H49A 2.82(5) . ?
K004 O19 2.769(2) . ?
K004 O6 2.818(3) . ?
K004 O2 2.916(2) . ?
K004 O4 2.918(3) . ?
K004 O1 2.947(3) . ?
K004 O5 2.961(3) . ?
K004 O3 3.125(2) . ?
K004 S1 3.4477(10) . ?
K004 C15 3.536(4) . ?
S1 B7 1.828(3) . ?
S2 B8 1.814(3) . ?
S3 B17 1.821(3) . ?
S4 B18 1.811(4) . ?
O1 C7 1.413(4) . ?
O1 C6 1.428(4) . ?
O2 C9 1.417(4) . ?
O2 C8 1.426(4) . ?
O3 C11 1.416(4) . ?
O3 C10 1.419(4) . ?
O4 C13 1.417(4) . ?
O4 C12 1.422(4) . ?
O5 C14 1.418(6) . ?
O5 C15 1.427(5) . ?
O6 C5 1.408(5) . ?
O6 C16 1.430(5) . ?
O7 C18 1.420(4) . ?
O7 C19 1.430(4) . ?
O8 C20 1.432(3) . ?
O8 C21 1.433(4) . ?
O9 C22 1.422(4) . ?
O9 C23 1.448(4) . ?
O10 C24 1.416(4) . ?
O10 C25 1.421(4) . ?
O11 C26 1.415(4) . ?
O11 C27 1.418(4) . ?
O12 C28 1.423(4) . ?
O12 C17 1.424(4) . ?
O13 C30 1.416(4) . ?
O13 C31 1.431(4) . ?
O14 C33 1.409(4) . ?
O14 C32 1.425(4) . ?
O15 C35 1.422(4) . ?
O15 C34 1.423(4) . ?
O16 C37 1.413(4) . ?
O16 C36 1.428(4) . ?
O17 C38 1.422(4) . ?
O17 C39 1.428(4) . ?
O18 C40 1.430(4) . ?
O18 C29 1.430(4) . ?
O19 H19A 0.8866 . ?
O19 H19B 0.8852 . ?
N4 C48 1.131(5) . ?
C1 B2 1.685(5) . ?
C1 B1 1.691(5) . ?
C1 B5 1.707(5) . ?
C1 B3 1.708(4) . ?
C1 B4 1.722(4) . ?
C1 H1 1.1200 . ?
C2 B1 1.682(5) . ?
C2 B2 1.685(5) . ?
C2 B9 1.707(4) . ?
C2 B6 1.720(4) . ?
C2 B10 1.720(4) . ?
C2 H2 1.1200 . ?
C3 B12 1.681(5) . ?
C3 B13 1.695(5) . ?
C3 B19 1.705(5) . ?
C3 B16 1.715(5) . ?
C3 B20 1.719(5) . ?
C3 H3 1.1200 . ?
C4 B13 1.686(5) . ?
C4 B12 1.691(5) . ?
C4 B11 1.710(5) . ?
C4 B14 1.719(5) . ?
C4 B15 1.721(5) . ?
C4 H4 1.1200 . ?
C5 C6 1.493(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.501(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.489(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.491(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.491(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.492(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.504(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.494(4) . ?
C19 H19C 0.97(3) . ?
C19 H19D 1.01(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.496(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 1.02(3) . ?
C22 H22B 0.99(3) . ?
C23 C24 1.474(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.499(5) . ?
C25 H25A 1.03(4) . ?
C25 H25B 0.99(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.491(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.97(3) . ?
C28 H28B 1.03(3) . ?
C29 C30 1.496(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.496(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.494(5) . ?
C33 H33B 1.04(3) . ?
C33 H33A 1.03(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.486(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.504(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 1.05(4) . ?
C38 H38B 1.00(4) . ?
C39 C40 1.489(5) . ?
C39 H39A 1.01(4) . ?
C39 H39B 1.05(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C48 C49 1.449(5) . ?
C49 H49A 1.02(5) . ?
C49 H49B 0.89(5) . ?
C49 H49C 0.95(5) . ?
B1 B9 1.761(5) . ?
B1 B5 1.769(5) . ?
B1 B2 1.776(5) . ?
B1 H1A 1.1200 . ?
B2 B6 1.759(5) . ?
B2 B3 1.766(5) . ?
B2 H2A 1.1200 . ?
B3 B6 1.761(5) . ?
B3 B4 1.776(5) . ?
B3 B7 1.798(5) . ?
B3 H3A 1.1200 . ?
B4 B5 1.777(5) . ?
B4 B7 1.793(5) . ?
B4 B8 1.796(5) . ?
B4 H4A 1.17(3) . ?
B5 B9 1.765(5) . ?
B5 B8 1.806(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.781(5) . ?
B6 B7 1.812(5) . ?
B6 H6 1.1200 . ?
B7 B10 1.804(5) . ?
B7 B8 1.877(5) . ?
B8 B9 1.803(5) . ?
B8 B10 1.808(5) . ?
B9 B10 1.772(5) . ?
B9 H9 1.1200 . ?
B10 H10 1.1200 . ?
B11 B19 1.762(5) . ?
B11 B12 1.770(5) . ?
B11 B15 1.772(5) . ?
B11 B18 1.798(5) . ?
B11 H11 1.1200 . ?
B12 B19 1.762(5) . ?
B12 B13 1.784(5) . ?
B12 H12 1.1200 . ?
B13 B14 1.766(5) . ?
B13 B16 1.767(5) . ?
B13 H13 1.1200 . ?
B14 B16 1.761(5) . ?
B14 B15 1.776(5) . ?
B14 B17 1.807(5) . ?
B14 H14 1.1200 . ?
B15 B17 1.799(5) . ?
B15 B18 1.808(5) . ?
B15 H15 1.1200 . ?
B16 B20 1.779(5) . ?
B16 B17 1.817(5) . ?
B16 H16 1.1200 . ?
B17 B20 1.801(5) . ?
B17 B18 1.870(5) . ?
B18 B19 1.790(5) . ?
B18 B20 1.793(5) . ?
B19 B20 1.770(5) . ?
B19 H19 1.1200 . ?
B20 H20 1.11(3) . ?
N1 C41 1.162(7) . ?
C41 C42 1.508(8) . ?
C42 H 0.9800 . ?
C42 HA 0.9800 . ?
C42 HB 0.9800 . ?
N2 C45 1.358(11) . ?
N2 C43 1.443(14) . ?
C47 C46 1.237(12) . ?
C47 C45 1.540(12) . ?
C47 HC 0.9800 . ?
C47 HD 0.9801 . ?
C47 HE 0.9798 . ?
C47 HF 0.9800 . ?
C47 HG 0.9800 . ?
C47 HH 0.9802 . ?
N3 C46 1.069(13) . ?
C43 C44 1.540(16) . ?
C44 HI 0.9800 . ?
C44 HJ 0.9800 . ?
C44 HK 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
S4 K1 S2 125.88(3) . . ?
S4 K1 O8 70.38(4) . . ?
S2 K1 O8 79.98(4) . . ?
S4 K1 S3 74.30(2) . . ?
S2 K1 S3 143.49(3) . . ?
O8 K1 S3 135.97(4) . . ?
S4 K1 S1 141.43(3) . . ?
S2 K1 S1 74.40(2) . . ?
O8 K1 S1 83.90(4) . . ?
S3 K1 S1 109.77(3) . . ?
S4 K1 B4 161.54(6) . . ?
S2 K1 B4 56.34(6) . . ?
O8 K1 B4 125.46(7) . . ?
S3 K1 B4 94.80(6) . . ?
S1 K1 B4 56.01(6) . . ?
S4 K1 K2 112.19(2) . . ?
S2 K1 K2 50.964(19) . . ?
O8 K1 K2 41.99(4) . . ?
S3 K1 K2 157.50(3) . . ?
S1 K1 K2 51.211(19) . . ?
B4 K1 K2 83.61(6) . . ?
S4 K1 K3 48.872(19) . . ?
S2 K1 K3 115.75(3) . . ?
O8 K1 K3 115.14(4) . . ?
S3 K1 K3 50.770(19) . . ?
S1 K1 K3 159.08(3) . . ?
B4 K1 K3 112.70(6) . . ?
K2 K1 K3 149.55(2) . . ?
S4 K1 H4A 144.7(7) . . ?
S2 K1 H4A 70.4(6) . . ?
O8 K1 H4A 143.9(7) . . ?
S3 K1 H4A 77.4(6) . . ?
S1 K1 H4A 68.9(6) . . ?
B4 K1 H4A 18.5(6) . . ?
K2 K1 H4A 102.0(7) . . ?
K3 K1 H4A 96.4(6) . . ?
S4 K1 H19A 117.1 . . ?
S2 K1 H19A 117.0 . . ?
O8 K1 H19A 121.2 . . ?
S3 K1 H19A 56.1 . . ?
S1 K1 H19A 53.7 . . ?
B4 K1 H19A 65.3 . . ?
K2 K1 H19A 103.7 . . ?
K3 K1 H19A 106.5 . . ?
H4A K1 H19A 59.9 . . ?
O11 K2 O8 162.21(7) . . ?
O11 K2 O7 112.96(6) . . ?
O8 K2 O7 59.44(6) . . ?
O11 K2 O9 110.76(7) . . ?
O8 K2 O9 60.86(6) . . ?
O7 K2 O9 106.47(6) . . ?
O11 K2 O12 56.24(6) . . ?
O8 K2 O12 113.69(6) . . ?
O7 K2 O12 56.73(6) . . ?
O9 K2 O12 124.48(6) . . ?
O11 K2 S2 104.53(5) . . ?
O8 K2 S2 89.17(5) . . ?
O7 K2 S2 137.58(5) . . ?
O9 K2 S2 76.61(5) . . ?
O12 K2 S2 154.04(4) . . ?
O11 K2 O10 55.36(6) . . ?
O8 K2 O10 115.32(6) . . ?
O7 K2 O10 130.22(6) . . ?
O9 K2 O10 55.58(6) . . ?
O12 K2 O10 93.27(6) . . ?
S2 K2 O10 87.31(5) . . ?
O11 K2 S1 99.05(5) . . ?
O8 K2 S1 95.35(5) . . ?
O7 K2 S1 79.84(5) . . ?
O9 K2 S1 143.14(5) . . ?
O12 K2 S1 89.86(5) . . ?
S2 K2 S1 75.26(2) . . ?
O10 K2 S1 144.57(5) . . ?
O11 K2 C28 43.45(7) . . ?
O8 K2 C28 133.03(7) . . ?
O7 K2 C28 73.59(7) . . ?
O9 K2 C28 142.24(8) . . ?
O12 K2 C28 24.53(6) . . ?
S2 K2 C28 129.53(6) . . ?
O10 K2 C28 94.64(7) . . ?
S1 K2 C28 74.62(6) . . ?
O11 K2 C25 43.36(8) . . ?
O8 K2 C25 134.20(8) . . ?
O7 K2 C25 147.45(7) . . ?
O9 K2 C25 73.65(7) . . ?
O12 K2 C25 95.52(7) . . ?
S2 K2 C25 74.82(6) . . ?
O10 K2 C25 24.33(7) . . ?
S1 K2 C25 120.25(6) . . ?
C28 K2 C25 86.80(8) . . ?
O11 K2 C19 134.73(7) . . ?
O8 K2 C19 42.75(7) . . ?
O7 K2 C19 23.85(6) . . ?
O9 K2 C19 100.87(7) . . ?
O12 K2 C19 79.36(7) . . ?
S2 K2 C19 113.92(6) . . ?
O10 K2 C19 145.10(7) . . ?
S1 K2 C19 70.05(6) . . ?
C28 K2 C19 92.21(8) . . ?
C25 K2 C19 168.77(8) . . ?
O11 K2 C22 132.96(8) . . ?
O8 K2 C22 43.04(7) . . ?
O7 K2 C22 99.31(7) . . ?
O9 K2 C22 23.75(7) . . ?
O12 K2 C22 139.18(7) . . ?
S2 K2 C22 66.22(6) . . ?
O10 K2 C22 77.76(7) . . ?
S1 K2 C22 120.32(6) . . ?
C28 K2 C22 162.72(8) . . ?
C25 K2 C22 91.86(8) . . ?
C19 K2 C22 85.77(8) . . ?
O18 K3 O15 135.06(7) . . ?
O18 K3 O16 115.90(7) . . ?
O15 K3 O16 58.65(6) . . ?
O18 K3 O17 59.07(7) . . ?
O15 K3 O17 109.06(7) . . ?
O16 K3 O17 58.82(6) . . ?
O18 K3 S4 87.75(5) . . ?
O15 K3 S4 112.46(5) . . ?
O16 K3 S4 154.20(5) . . ?
O17 K3 S4 138.27(5) . . ?
O18 K3 S3 97.04(5) . . ?
O15 K3 S3 126.15(5) . . ?
O16 K3 S3 90.74(5) . . ?
O17 K3 S3 83.78(5) . . ?
S4 K3 S3 75.43(2) . . ?
O18 K3 O13 55.52(6) . . ?
O15 K3 O13 91.72(6) . . ?
O16 K3 O13 129.02(6) . . ?
O17 K3 O13 103.02(6) . . ?
S4 K3 O13 72.05(4) . . ?
S3 K3 O13 137.48(4) . . ?
O18 K3 C49 71.52(9) . . ?
O15 K3 C49 65.04(9) . . ?
O16 K3 C49 69.70(9) . . ?
O17 K3 C49 64.85(8) . . ?
S4 K3 C49 131.47(8) . . ?
S3 K3 C49 148.29(7) . . ?
O13 K3 C49 59.93(9) . . ?
O18 K3 C39 43.14(8) . . ?
O15 K3 C39 132.95(8) . . ?
O16 K3 C39 80.97(8) . . ?
O17 K3 C39 24.08(7) . . ?
S4 K3 C39 114.20(6) . . ?
S3 K3 C39 72.50(6) . . ?
O13 K3 C39 96.76(7) . . ?
C49 K3 C39 79.73(9) . . ?
O18 K3 B20 139.52(8) . . ?
O15 K3 B20 81.74(7) . . ?
O16 K3 B20 96.62(8) . . ?
O17 K3 B20 134.71(8) . . ?
S4 K3 B20 57.59(6) . . ?
S3 K3 B20 57.12(6) . . ?
O13 K3 B20 120.93(7) . . ?
C49 K3 B20 146.60(9) . . ?
C39 K3 B20 129.58(9) . . ?
O18 K3 C38 81.02(8) . . ?
O15 K3 C38 100.16(8) . . ?
O16 K3 C38 42.41(8) . . ?
O17 K3 C38 23.49(8) . . ?
S4 K3 C38 142.84(7) . . ?
S3 K3 C38 71.02(7) . . ?
O13 K3 C38 125.84(8) . . ?
C49 K3 C38 77.90(10) . . ?
C39 K3 C38 39.86(9) . . ?
B20 K3 C38 113.05(9) . . ?
O18 K3 K1 56.39(5) . . ?
O15 K3 K1 161.80(5) . . ?
O16 K3 K1 134.51(5) . . ?
O17 K3 K1 89.00(5) . . ?
S4 K3 K1 49.809(19) . . ?
S3 K3 K1 51.607(19) . . ?
O13 K3 K1 86.23(4) . . ?
C49 K3 K1 127.83(8) . . ?
C39 K3 K1 65.22(6) . . ?
B20 K3 K1 83.83(6) . . ?
C38 K3 K1 95.65(7) . . ?
O18 K3 H20 156.9(7) . . ?
O15 K3 H20 64.2(7) . . ?
O16 K3 H20 84.1(7) . . ?
O17 K3 H20 134.3(6) . . ?
S4 K3 H20 70.8(7) . . ?
S3 K3 H20 70.0(6) . . ?
O13 K3 H20 121.7(6) . . ?
C49 K3 H20 129.2(7) . . ?
C39 K3 H20 139.2(6) . . ?
B20 K3 H20 17.9(6) . . ?
C38 K3 H20 110.8(6) . . ?
K1 K3 H20 101.7(7) . . ?
O18 K3 H33B 116.5(6) . . ?
O15 K3 H33B 53.6(7) . . ?
O16 K3 H33B 111.7(7) . . ?
O17 K3 H33B 153.7(7) . . ?
S4 K3 H33B 61.3(7) . . ?
S3 K3 H33B 122.1(6) . . ?
O13 K3 H33B 62.3(6) . . ?
C49 K3 H33B 88.9(6) . . ?
C39 K3 H33B 159.0(6) . . ?
B20 K3 H33B 67.4(6) . . ?
C38 K3 H33B 153.8(7) . . ?
K1 K3 H33B 110.3(7) . . ?
H20 K3 H33B 60.9(9) . . ?
O18 K3 H49A 74.1(10) . . ?
O15 K3 H49A 67.3(10) . . ?
O16 K3 H49A 56.6(10) . . ?
O17 K3 H49A 52.2(10) . . ?
S4 K3 H49A 146.5(10) . . ?
S3 K3 H49A 133.7(10) . . ?
O13 K3 H49A 74.4(10) . . ?
C49 K3 H49A 15.6(10) . . ?
C39 K3 H49A 70.8(10) . . ?
B20 K3 H49A 146.4(10) . . ?
C38 K3 H49A 62.7(10) . . ?
K1 K3 H49A 129.0(10) . . ?
H20 K3 H49A 128.7(12) . . ?
H33B K3 H49A 101.6(12) . . ?
O19 K004 O6 91.58(8) . . ?
O19 K004 O2 142.78(7) . . ?
O6 K004 O2 115.99(8) . . ?
O19 K004 O4 76.41(7) . . ?
O6 K004 O4 116.49(8) . . ?
O2 K004 O4 108.94(7) . . ?
O19 K004 O1 139.64(7) . . ?
O6 K004 O1 58.72(7) . . ?
O2 K004 O1 57.35(6) . . ?
O4 K004 O1 139.16(7) . . ?
O19 K004 O5 72.55(8) . . ?
O6 K004 O5 58.52(9) . . ?
O2 K004 O5 142.57(7) . . ?
O4 K004 O5 58.38(8) . . ?
O1 K004 O5 106.96(8) . . ?
O19 K004 O3 115.11(7) . . ?
O6 K004 O3 145.66(7) . . ?
O2 K004 O3 53.92(6) . . ?
O4 K004 O3 55.49(7) . . ?
O1 K004 O3 103.66(7) . . ?
O5 K004 O3 107.42(8) . . ?
O19 K004 S1 59.60(5) . . ?
O6 K004 S1 85.21(6) . . ?
O2 K004 S1 96.41(5) . . ?
O4 K004 S1 131.83(6) . . ?
O1 K004 S1 89.01(5) . . ?
O5 K004 S1 118.42(6) . . ?
O3 K004 S1 126.21(5) . . ?
O19 K004 C15 63.96(9) . . ?
O6 K004 C15 42.06(10) . . ?
O2 K004 C15 152.67(9) . . ?
O4 K004 C15 78.83(10) . . ?
O1 K004 C15 99.20(9) . . ?
O5 K004 C15 23.29(10) . . ?
O3 K004 C15 130.64(9) . . ?
S1 K004 C15 97.00(8) . . ?
B7 S1 K2 96.79(11) . . ?
B7 S1 K1 89.19(11) . . ?
K2 S1 K1 75.93(2) . . ?
B7 S1 K004 98.03(11) . . ?
K2 S1 K004 159.16(3) . . ?
K1 S1 K004 118.77(3) . . ?
B8 S2 K1 92.18(11) . . ?
B8 S2 K2 97.58(11) . . ?
K1 S2 K2 78.34(2) . . ?
B17 S3 K3 88.76(11) . . ?
B17 S3 K1 95.80(11) . . ?
K3 S3 K1 77.62(2) . . ?
B18 S4 K3 90.69(11) . . ?
B18 S4 K1 96.87(11) . . ?
K3 S4 K1 81.32(2) . . ?
C7 O1 C6 110.5(3) . . ?
C7 O1 K004 106.29(19) . . ?
C6 O1 K004 107.8(2) . . ?
C9 O2 C8 111.3(3) . . ?
C9 O2 K004 125.6(2) . . ?
C8 O2 K004 119.27(19) . . ?
C11 O3 C10 112.7(3) . . ?
C11 O3 K004 107.60(18) . . ?
C10 O3 K004 107.34(18) . . ?
C13 O4 C12 111.3(3) . . ?
C13 O4 K004 116.4(3) . . ?
C12 O4 K004 122.4(2) . . ?
C14 O5 C15 111.8(3) . . ?
C14 O5 K004 106.5(2) . . ?
C15 O5 K004 101.6(2) . . ?
C5 O6 C16 111.1(3) . . ?
C5 O6 K004 120.3(2) . . ?
C16 O6 K004 119.4(3) . . ?
C18 O7 C19 111.9(2) . . ?
C18 O7 K2 106.46(16) . . ?
C19 O7 K2 100.75(16) . . ?
C20 O8 C21 112.1(2) . . ?
C20 O8 K2 121.63(17) . . ?
C21 O8 K2 120.06(17) . . ?
C20 O8 K1 102.36(17) . . ?
C21 O8 K1 109.79(17) . . ?
K2 O8 K1 83.75(6) . . ?
C22 O9 C23 109.6(3) . . ?
C22 O9 K2 99.23(18) . . ?
C23 O9 K2 104.87(18) . . ?
C24 O10 C25 116.7(3) . . ?
C24 O10 K2 111.0(2) . . ?
C25 O10 K2 87.34(17) . . ?
C26 O11 C27 113.7(2) . . ?
C26 O11 K2 123.34(19) . . ?
C27 O11 K2 122.95(17) . . ?
C28 O12 C17 114.7(2) . . ?
C28 O12 K2 89.02(17) . . ?
C17 O12 K2 110.96(17) . . ?
C30 O13 C31 112.2(2) . . ?
C30 O13 K3 95.22(17) . . ?
C31 O13 K3 106.93(17) . . ?
C33 O14 C32 114.0(2) . . ?
C35 O15 C34 111.3(2) . . ?
C35 O15 K3 116.23(18) . . ?
C34 O15 K3 119.36(19) . . ?
C37 O16 C36 112.1(2) . . ?
C37 O16 K3 118.59(19) . . ?
C36 O16 K3 119.11(18) . . ?
C38 O17 C39 112.3(3) . . ?
C38 O17 K3 101.87(18) . . ?
C39 O17 K3 99.70(18) . . ?
C40 O18 C29 111.0(2) . . ?
C40 O18 K3 118.68(19) . . ?
C29 O18 K3 126.95(18) . . ?
K004 O19 H19A 127.5 . . ?
K004 O19 H19B 127.7 . . ?
H19A O19 H19B 104.8 . . ?
B2 C1 B1 63.5(2) . . ?
B2 C1 B5 115.4(2) . . ?
B1 C1 B5 62.8(2) . . ?
B2 C1 B3 62.74(19) . . ?
B1 C1 B3 115.4(2) . . ?
B5 C1 B3 114.8(2) . . ?
B2 C1 B4 114.2(2) . . ?
B1 C1 B4 114.2(2) . . ?
B5 C1 B4 62.44(19) . . ?
B3 C1 B4 62.35(18) . . ?
B2 C1 H1 117.3 . . ?
B1 C1 H1 117.3 . . ?
B5 C1 H1 117.5 . . ?
B3 C1 H1 117.6 . . ?
B4 C1 H1 118.5 . . ?
B1 C2 B2 63.7(2) . . ?
B1 C2 B9 62.6(2) . . ?
B2 C2 B9 115.0(2) . . ?
B1 C2 B6 115.1(2) . . ?
B2 C2 B6 62.2(2) . . ?
B9 C2 B6 114.4(2) . . ?
B1 C2 B10 114.1(2) . . ?
B2 C2 B10 113.7(2) . . ?
B9 C2 B10 62.28(19) . . ?
B6 C2 B10 62.35(19) . . ?
B1 C2 H2 117.3 . . ?
B2 C2 H2 117.7 . . ?
B9 C2 H2 117.8 . . ?
B6 C2 H2 117.9 . . ?
B10 C2 H2 118.6 . . ?
B12 C3 B13 63.8(2) . . ?
B12 C3 B19 62.7(2) . . ?
B13 C3 B19 115.3(3) . . ?
B12 C3 B16 115.4(3) . . ?
B13 C3 B16 62.4(2) . . ?
B19 C3 B16 114.6(2) . . ?
B12 C3 B20 114.2(3) . . ?
B13 C3 B20 113.9(2) . . ?
B19 C3 B20 62.3(2) . . ?
B16 C3 B20 62.4(2) . . ?
B12 C3 H3 117.1 . . ?
B13 C3 H3 117.5 . . ?
B19 C3 H3 117.7 . . ?
B16 C3 H3 117.7 . . ?
B20 C3 H3 118.6 . . ?
B13 C4 B12 63.8(2) . . ?
B13 C4 B11 115.5(3) . . ?
B12 C4 B11 62.7(2) . . ?
B13 C4 B14 62.5(2) . . ?
B12 C4 B14 115.1(3) . . ?
B11 C4 B14 114.2(2) . . ?
B13 C4 B15 114.0(2) . . ?
B12 C4 B15 114.1(2) . . ?
B11 C4 B15 62.22(19) . . ?
B14 C4 B15 62.16(19) . . ?
B13 C4 H4 117.2 . . ?
B12 C4 H4 117.3 . . ?
B11 C4 H4 117.7 . . ?
B14 C4 H4 118.0 . . ?
B15 C4 H4 118.7 . . ?
O6 C5 C6 108.7(3) . . ?
O6 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O6 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O1 C6 C5 109.8(3) . . ?
O1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O1 C7 C8 109.4(3) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O2 C8 C7 108.7(3) . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 C10 108.9(3) . . ?
O2 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O2 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O3 C10 C9 108.0(3) . . ?
O3 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O3 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O3 C11 C12 108.1(3) . . ?
O3 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
O3 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O4 C12 C11 109.3(3) . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
O4 C13 C14 109.4(3) . . ?
O4 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O4 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O5 C14 C13 108.2(4) . . ?
O5 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 C16 108.2(4) . . ?
O5 C15 K004 55.13(17) . . ?
C16 C15 K004 85.7(2) . . ?
O5 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
K004 C15 H15A 72.1 . . ?
O5 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
K004 C15 H15B 162.1 . . ?
H15A C15 H15B 108.4 . . ?
O6 C16 C15 108.8(3) . . ?
O6 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O12 C17 C18 114.0(3) . . ?
O12 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
O12 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
O7 C18 C17 107.9(3) . . ?
O7 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O7 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O7 C19 C20 108.1(3) . . ?
O7 C19 K2 55.40(13) . . ?
C20 C19 K2 84.71(17) . . ?
O7 C19 H19C 108.4(19) . . ?
C20 C19 H19C 112.7(19) . . ?
K2 C19 H19C 72.8(18) . . ?
O7 C19 H19D 109.2(19) . . ?
C20 C19 H19D 110.8(19) . . ?
K2 C19 H19D 162.0(19) . . ?
H19C C19 H19D 108(3) . . ?
O8 C20 C19 107.7(2) . . ?
O8 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O8 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O8 C21 C22 108.9(2) . . ?
O8 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O8 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O9 C22 C21 110.1(3) . . ?
O9 C22 K2 57.01(15) . . ?
C21 C22 K2 83.36(18) . . ?
O9 C22 H22A 108.0(19) . . ?
C21 C22 H22A 110.0(18) . . ?
K2 C22 H22A 163.6(19) . . ?
O9 C22 H22B 108.3(19) . . ?
C21 C22 H22B 112.6(19) . . ?
K2 C22 H22B 74.1(19) . . ?
H22A C22 H22B 108(3) . . ?
O9 C23 C24 109.1(3) . . ?
O9 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O9 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O10 C24 C23 114.4(3) . . ?
O10 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
O10 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O10 C25 C26 107.5(3) . . ?
O10 C25 K2 68.33(16) . . ?
C26 C25 K2 84.33(18) . . ?
O10 C25 H25A 108(2) . . ?
C26 C25 H25A 112(2) . . ?
K2 C25 H25A 164(2) . . ?
O10 C25 H25B 109(2) . . ?
C26 C25 H25B 113(2) . . ?
K2 C25 H25B 61(2) . . ?
H25A C25 H25B 108(3) . . ?
O11 C26 C25 108.8(3) . . ?
O11 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O11 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O11 C27 C28 108.6(2) . . ?
O11 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O11 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
O12 C28 C27 107.8(3) . . ?
O12 C28 K2 66.45(15) . . ?
C27 C28 K2 84.99(18) . . ?
O12 C28 H28A 111.7(18) . . ?
C27 C28 H28A 111.6(18) . . ?
K2 C28 H28A 64.3(18) . . ?
O12 C28 H28B 108.9(18) . . ?
C27 C28 H28B 109.9(19) . . ?
K2 C28 H28B 165.0(19) . . ?
H28A C28 H28B 107(3) . . ?
O18 C29 C30 109.0(3) . . ?
O18 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O18 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O13 C30 C29 110.4(3) . . ?
O13 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O13 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O13 C31 C32 108.1(3) . . ?
O13 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O13 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O14 C32 C31 114.7(3) . . ?
O14 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
O14 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
O14 C33 C34 107.5(3) . . ?
O14 C33 H33B 110.2(18) . . ?
C34 C33 H33B 111.0(19) . . ?
O14 C33 H33A 108(2) . . ?
C34 C33 H33A 112(2) . . ?
H33B C33 H33A 108(3) . . ?
O15 C34 C33 108.4(3) . . ?
O15 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O15 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O15 C35 C36 109.3(3) . . ?
O15 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O15 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O16 C36 C35 108.9(3) . . ?
O16 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O16 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O16 C37 C38 108.4(3) . . ?
O16 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O16 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O17 C38 C37 107.5(3) . . ?
O17 C38 K3 54.65(15) . . ?
C37 C38 K3 86.19(19) . . ?
O17 C38 H38A 107(2) . . ?
C37 C38 H38A 113.0(19) . . ?
K3 C38 H38A 70.0(19) . . ?
O17 C38 H38B 108(2) . . ?
C37 C38 H38B 112(2) . . ?
K3 C38 H38B 159(2) . . ?
H38A C38 H38B 109(3) . . ?
O17 C39 C40 108.6(3) . . ?
O17 C39 K3 56.23(14) . . ?
C40 C39 K3 87.20(18) . . ?
O17 C39 H39A 114(2) . . ?
C40 C39 H39A 108(2) . . ?
K3 C39 H39A 73.7(19) . . ?
O17 C39 H39B 112(2) . . ?
C40 C39 H39B 106(2) . . ?
K3 C39 H39B 166(2) . . ?
H39A C39 H39B 107(3) . . ?
O18 C40 C39 108.8(3) . . ?
O18 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O18 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N4 C48 C49 178.5(4) . . ?
C48 C49 K3 134.2(3) . . ?
C48 C49 H49A 108(3) . . ?
K3 C49 H49A 48(3) . . ?
C48 C49 H49B 112(3) . . ?
K3 C49 H49B 63(3) . . ?
H49A C49 H49B 110(4) . . ?
C48 C49 H49C 109(3) . . ?
K3 C49 H49C 116(3) . . ?
H49A C49 H49C 108(4) . . ?
H49B C49 H49C 110(4) . . ?
C2 B1 C1 100.9(2) . . ?
C2 B1 B9 59.39(19) . . ?
C1 B1 B9 104.7(2) . . ?
C2 B1 B5 105.3(2) . . ?
C1 B1 B5 59.04(19) . . ?
B9 B1 B5 59.98(19) . . ?
C2 B1 B2 58.24(19) . . ?
C1 B1 B2 58.09(19) . . ?
B9 B1 B2 107.9(2) . . ?
B5 B1 B2 107.9(2) . . ?
C2 B1 H1A 125.3 . . ?
C1 B1 H1A 125.7 . . ?
B9 B1 H1A 121.9 . . ?
B5 B1 H1A 121.8 . . ?
B2 B1 H1A 121.7 . . ?
C1 B2 C2 101.0(2) . . ?
C1 B2 B6 105.3(2) . . ?
C2 B2 B6 59.87(19) . . ?
C1 B2 B3 59.27(19) . . ?
C2 B2 B3 105.4(2) . . ?
B6 B2 B3 59.94(19) . . ?
C1 B2 B1 58.42(19) . . ?
C2 B2 B1 58.09(19) . . ?
B6 B2 B1 108.6(2) . . ?
B3 B2 B1 108.4(2) . . ?
C1 B2 H2A 125.4 . . ?
C2 B2 H2A 125.3 . . ?
B6 B2 H2A 121.4 . . ?
B3 B2 H2A 121.7 . . ?
B1 B2 H2A 121.4 . . ?
C1 B3 B6 104.2(2) . . ?
C1 B3 B2 57.99(18) . . ?
B6 B3 B2 59.84(19) . . ?
C1 B3 B4 59.22(18) . . ?
B6 B3 B4 107.8(2) . . ?
B2 B3 B4 107.7(2) . . ?
C1 B3 B7 106.4(2) . . ?
B6 B3 B7 61.18(19) . . ?
B2 B3 B7 109.7(2) . . ?
B4 B3 B7 60.21(19) . . ?
C1 B3 H3A 124.6 . . ?
B6 B3 H3A 122.5 . . ?
B2 B3 H3A 121.5 . . ?
B4 B3 H3A 121.7 . . ?
B7 B3 H3A 120.7 . . ?
C1 B4 B3 58.42(18) . . ?
C1 B4 B5 58.34(18) . . ?
B3 B4 B5 108.1(2) . . ?
C1 B4 B7 106.1(2) . . ?
B3 B4 B7 60.51(19) . . ?
B5 B4 B7 110.9(2) . . ?
C1 B4 B8 106.1(2) . . ?
B3 B4 B8 110.8(2) . . ?
B5 B4 B8 60.72(19) . . ?
B7 B4 B8 63.06(19) . . ?
C1 B4 K1 171.1(2) . . ?
B3 B4 K1 125.00(18) . . ?
B5 B4 K1 122.93(18) . . ?
B7 B4 K1 82.02(15) . . ?
B8 B4 K1 80.80(15) . . ?
C1 B4 H4A 115.5(17) . . ?
B3 B4 H4A 116.2(17) . . ?
B5 B4 H4A 119.1(17) . . ?
B7 B4 H4A 126.4(17) . . ?
B8 B4 H4A 128.5(17) . . ?
K1 B4 H4A 55.7(17) . . ?
C1 B5 B9 103.9(2) . . ?
C1 B5 B1 58.18(19) . . ?
B9 B5 B1 59.8(2) . . ?
C1 B5 B4 59.22(18) . . ?
B9 B5 B4 107.1(2) . . ?
B1 B5 B4 107.8(2) . . ?
C1 B5 B8 106.4(2) . . ?
B9 B5 B8 60.65(19) . . ?
B1 B5 B8 109.6(2) . . ?
B4 B5 B8 60.14(19) . . ?
C1 B5 H5 124.6 . . ?
B9 B5 H5 123.1 . . ?
B1 B5 H5 121.3 . . ?
B4 B5 H5 121.8 . . ?
B8 B5 H5 120.9 . . ?
C2 B6 B2 57.92(18) . . ?
C2 B6 B3 104.1(2) . . ?
B2 B6 B3 60.22(19) . . ?
C2 B6 B10 58.83(18) . . ?
B2 B6 B10 107.3(2) . . ?
B3 B6 B10 107.1(2) . . ?
C2 B6 B7 106.1(2) . . ?
B2 B6 B7 109.4(2) . . ?
B3 B6 B7 60.41(18) . . ?
B10 B6 B7 60.28(18) . . ?
C2 B6 H6 124.7 . . ?
B2 B6 H6 121.5 . . ?
B3 B6 H6 122.8 . . ?
B10 B6 H6 122.1 . . ?
B7 B6 H6 121.0 . . ?
B4 B7 B3 59.28(19) . . ?
B4 B7 B10 103.8(2) . . ?
B3 B7 B10 104.6(2) . . ?
B4 B7 B6 105.0(2) . . ?
B3 B7 B6 58.41(19) . . ?
B10 B7 B6 59.02(18) . . ?
B4 B7 S1 125.1(2) . . ?
B3 B7 S1 122.4(2) . . ?
B10 B7 S1 123.9(2) . . ?
B6 B7 S1 121.4(2) . . ?
B4 B7 B8 58.54(18) . . ?
B3 B7 B8 106.3(2) . . ?
B10 B7 B8 58.80(18) . . ?
B6 B7 B8 106.4(2) . . ?
S1 B7 B8 123.9(2) . . ?
B4 B8 B9 104.7(2) . . ?
B4 B8 B5 59.14(19) . . ?
B9 B8 B5 58.54(19) . . ?
B4 B8 B10 103.5(2) . . ?
B9 B8 B10 58.79(18) . . ?
B5 B8 B10 104.5(2) . . ?
B4 B8 S2 123.6(2) . . ?
B9 B8 S2 123.1(2) . . ?
B5 B8 S2 122.0(2) . . ?
B10 B8 S2 125.3(2) . . ?
B4 B8 B7 58.39(18) . . ?
B9 B8 B7 105.9(2) . . ?
B5 B8 B7 106.0(2) . . ?
B10 B8 B7 58.60(18) . . ?
S2 B8 B7 123.6(2) . . ?
C2 B9 B1 58.02(19) . . ?
C2 B9 B5 104.5(2) . . ?
B1 B9 B5 60.3(2) . . ?
C2 B9 B10 59.24(18) . . ?
B1 B9 B10 107.8(2) . . ?
B5 B9 B10 107.8(2) . . ?
C2 B9 B8 107.1(2) . . ?
B1 B9 B8 110.1(2) . . ?
B5 B9 B8 60.80(19) . . ?
B10 B9 B8 60.74(18) . . ?
C2 B9 H9 124.4 . . ?
B1 B9 H9 121.3 . . ?
B5 B9 H9 122.6 . . ?
B10 B9 H9 121.6 . . ?
B8 B9 H9 120.3 . . ?
C2 B10 B9 58.48(18) . . ?
C2 B10 B6 58.81(18) . . ?
B9 B10 B6 108.3(2) . . ?
C2 B10 B7 106.5(2) . . ?
B9 B10 B7 110.4(2) . . ?
B6 B10 B7 60.70(19) . . ?
C2 B10 B8 106.3(2) . . ?
B9 B10 B8 60.47(18) . . ?
B6 B10 B8 110.7(2) . . ?
B7 B10 B8 62.60(19) . . ?
C2 B10 H10 124.5 . . ?
B9 B10 H10 121.2 . . ?
B6 B10 H10 120.9 . . ?
B7 B10 H10 120.3 . . ?
B8 B10 H10 120.4 . . ?
C4 B11 B19 104.1(3) . . ?
C4 B11 B12 58.1(2) . . ?
B19 B11 B12 59.8(2) . . ?
C4 B11 B15 59.18(19) . . ?
B19 B11 B15 107.5(2) . . ?
B12 B11 B15 107.8(2) . . ?
C4 B11 B18 106.8(2) . . ?
B19 B11 B18 60.36(19) . . ?
B12 B11 B18 109.4(3) . . ?
B15 B11 B18 60.85(19) . . ?
C4 B11 H11 124.4 . . ?
B19 B11 H11 123.0 . . ?
B12 B11 H11 121.5 . . ?
B15 B11 H11 121.5 . . ?
B18 B11 H11 120.7 . . ?
C3 B12 C4 101.0(2) . . ?
C3 B12 B19 59.3(2) . . ?
C4 B12 B19 104.9(2) . . ?
C3 B12 B11 105.0(2) . . ?
C4 B12 B11 59.2(2) . . ?
B19 B12 B11 59.8(2) . . ?
C3 B12 B13 58.5(2) . . ?
C4 B12 B13 58.0(2) . . ?
B19 B12 B13 108.2(3) . . ?
B11 B12 B13 107.8(3) . . ?
C3 B12 H12 125.3 . . ?
C4 B12 H12 125.6 . . ?
B19 B12 H12 121.8 . . ?
B11 B12 H12 122.0 . . ?
B13 B12 H12 121.6 . . ?
C4 B13 C3 100.6(2) . . ?
C4 B13 B14 59.7(2) . . ?
C3 B13 B14 104.9(2) . . ?
C4 B13 B16 105.3(2) . . ?
C3 B13 B16 59.4(2) . . ?
B14 B13 B16 59.8(2) . . ?
C4 B13 B12 58.3(2) . . ?
C3 B13 B12 57.7(2) . . ?
B14 B13 B12 108.3(3) . . ?
B16 B13 B12 107.9(3) . . ?
C4 B13 H13 125.3 . . ?
C3 B13 H13 125.8 . . ?
B14 B13 H13 121.6 . . ?
B16 B13 H13 121.8 . . ?
B12 B13 H13 121.7 . . ?
C4 B14 B16 104.1(2) . . ?
C4 B14 B13 57.8(2) . . ?
B16 B14 B13 60.1(2) . . ?
C4 B14 B15 58.95(19) . . ?
B16 B14 B15 107.8(2) . . ?
B13 B14 B15 107.6(2) . . ?
C4 B14 B17 106.3(2) . . ?
B16 B14 B17 61.2(2) . . ?
B13 B14 B17 110.0(2) . . ?
B15 B14 B17 60.28(19) . . ?
C4 B14 H14 124.9 . . ?
B16 B14 H14 122.5 . . ?
B13 B14 H14 121.3 . . ?
B15 B14 H14 121.8 . . ?
B17 B14 H14 120.5 . . ?
C4 B15 B11 58.60(19) . . ?
C4 B15 B14 58.89(19) . . ?
B11 B15 B14 108.5(2) . . ?
C4 B15 B17 106.6(2) . . ?
B11 B15 B17 110.5(2) . . ?
B14 B15 B17 60.71(19) . . ?
C4 B15 B18 105.9(2) . . ?
B11 B15 B18 60.28(19) . . ?
B14 B15 B18 110.3(2) . . ?
B17 B15 B18 62.47(19) . . ?
C4 B15 H15 124.5 . . ?
B11 B15 H15 121.1 . . ?
B14 B15 H15 120.9 . . ?
B17 B15 H15 120.2 . . ?
B18 B15 H15 120.8 . . ?
C3 B16 B14 104.2(2) . . ?
C3 B16 B13 58.25(19) . . ?
B14 B16 B13 60.1(2) . . ?
C3 B16 B20 58.91(19) . . ?
B14 B16 B20 107.3(3) . . ?
B13 B16 B20 107.7(3) . . ?
C3 B16 B17 106.0(2) . . ?
B14 B16 B17 60.6(2) . . ?
B13 B16 B17 109.6(3) . . ?
B20 B16 B17 60.08(19) . . ?
C3 B16 H16 124.7 . . ?
B14 B16 H16 122.7 . . ?
B13 B16 H16 121.2 . . ?
B20 B16 H16 121.9 . . ?
B17 B16 H16 121.0 . . ?
B15 B17 B20 103.8(2) . . ?
B15 B17 B14 59.01(19) . . ?
B20 B17 B14 104.4(2) . . ?
B15 B17 B16 104.4(2) . . ?
B20 B17 B16 58.93(19) . . ?
B14 B17 B16 58.14(19) . . ?
B15 B17 S3 123.7(2) . . ?
B20 B17 S3 124.5(2) . . ?
B14 B17 S3 123.1(2) . . ?
B16 B17 S3 123.6(2) . . ?
B15 B17 B18 59.01(18) . . ?
B20 B17 B18 58.44(19) . . ?
B14 B17 B18 106.3(2) . . ?
B16 B17 B18 105.9(2) . . ?
S3 B17 B18 122.5(2) . . ?
B19 B18 B20 59.2(2) . . ?
B19 B18 B11 58.8(2) . . ?
B20 B18 B11 105.1(2) . . ?
B19 B18 B15 104.8(2) . . ?
B20 B18 B15 103.7(2) . . ?
B11 B18 B15 58.87(19) . . ?
B19 B18 S4 120.2(2) . . ?
B20 B18 S4 123.5(2) . . ?
B11 B18 S4 121.7(2) . . ?
B15 B18 S4 126.1(2) . . ?
B19 B18 B17 106.6(2) . . ?
B20 B18 B17 58.83(19) . . ?
B11 B18 B17 106.3(2) . . ?
B15 B18 B17 58.52(18) . . ?
S4 B18 B17 124.9(2) . . ?
C3 B19 B11 104.3(2) . . ?
C3 B19 B12 58.0(2) . . ?
B11 B19 B12 60.3(2) . . ?
C3 B19 B20 59.3(2) . . ?
B11 B19 B20 107.6(2) . . ?
B12 B19 B20 107.9(3) . . ?
C3 B19 B18 106.8(2) . . ?
B11 B19 B18 60.83(19) . . ?
B12 B19 B18 110.2(3) . . ?
B20 B19 B18 60.48(19) . . ?
C3 B19 H19 124.5 . . ?
B11 B19 H19 122.6 . . ?
B12 B19 H19 121.2 . . ?
B20 B19 H19 121.7 . . ?
B18 B19 H19 120.4 . . ?
C3 B20 B19 58.48(19) . . ?
C3 B20 B16 58.69(19) . . ?
B19 B20 B16 108.3(2) . . ?
C3 B20 B18 106.1(2) . . ?
B19 B20 B18 60.3(2) . . ?
B16 B20 B18 110.9(2) . . ?
C3 B20 B17 106.6(2) . . ?
B19 B20 B17 110.5(2) . . ?
B16 B20 B17 61.0(2) . . ?
B18 B20 B17 62.73(19) . . ?
C3 B20 K3 170.4(2) . . ?
B19 B20 K3 121.7(2) . . ?
B16 B20 K3 126.04(19) . . ?
B18 B20 K3 80.51(16) . . ?
B17 B20 K3 82.51(16) . . ?
C3 B20 H20 116.2(17) . . ?
B19 B20 H20 117.8(17) . . ?
B16 B20 H20 118.1(17) . . ?
B18 B20 H20 126.7(17) . . ?
B17 B20 H20 127.0(17) . . ?
K3 B20 H20 54.6(17) . . ?
N1 C41 C42 175.2(6) . . ?
C41 C42 H 109.5 . . ?
C41 C42 HA 109.5 . . ?
H C42 HA 109.5 . . ?
C41 C42 HB 109.5 . . ?
H C42 HB 109.5 . . ?
HA C42 HB 109.5 . . ?
C45 C47 HC 109.6 . . ?
C45 C47 HD 109.2 . . ?
HC C47 HD 109.5 . . ?
C45 C47 HE 109.6 . . ?
HC C47 HE 109.5 . . ?
HD C47 HE 109.5 . . ?
C46 C47 HF 109.7 . . ?
C46 C47 HG 109.3 . . ?
HF C47 HG 109.5 . . ?
C46 C47 HH 109.4 . . ?
HF C47 HH 109.5 . . ?
HG C47 HH 109.5 . . ?
N2 C45 C47 166.0(10) . . ?
N2 C43 C44 166.5(15) . . ?
C43 C44 HI 109.5 . . ?
C43 C44 HJ 109.5 . . ?
HI C44 HJ 109.5 . . ?
C43 C44 HK 109.5 . . ?
HI C44 HK 109.5 . . ?
HJ C44 HK 109.5 . . ?
N3 C46 C47 173.9(18) . . ?

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
C16 O6 C5 C6 177.6(3) . . . . ?
K004 O6 C5 C6 -35.9(4) . . . . ?
C7 O1 C6 C5 -175.6(3) . . . . ?
K004 O1 C6 C5 -59.9(3) . . . . ?
O6 C5 C6 O1 65.5(4) . . . . ?
C6 O1 C7 C8 -174.5(3) . . . . ?
K004 O1 C7 C8 68.8(3) . . . . ?
C9 O2 C8 C7 -176.3(3) . . . . ?
K004 O2 C8 C7 24.4(3) . . . . ?
O1 C7 C8 O2 -64.0(3) . . . . ?
C8 O2 C9 C10 178.7(3) . . . . ?
K004 O2 C9 C10 -23.5(3) . . . . ?
C11 O3 C10 C9 176.0(3) . . . . ?
K004 O3 C10 C9 -65.7(3) . . . . ?
O2 C9 C10 O3 60.6(3) . . . . ?
C10 O3 C11 C12 -179.2(3) . . . . ?
K004 O3 C11 C12 62.7(3) . . . . ?
C13 O4 C12 C11 179.0(4) . . . . ?
K004 O4 C12 C11 34.8(4) . . . . ?
O3 C11 C12 O4 -66.8(4) . . . . ?
C12 O4 C13 C14 177.4(4) . . . . ?
K004 O4 C13 C14 -36.1(5) . . . . ?
C15 O5 C14 C13 -175.9(3) . . . . ?
K004 O5 C14 C13 -65.8(3) . . . . ?
O4 C13 C14 O5 71.2(5) . . . . ?
C14 O5 C15 C16 -175.7(3) . . . . ?
K004 O5 C15 C16 71.0(3) . . . . ?
C14 O5 C15 K004 113.2(3) . . . . ?
C5 O6 C16 C15 170.2(3) . . . . ?
K004 O6 C16 C15 23.3(4) . . . . ?
O5 C15 C16 O6 -67.1(4) . . . . ?
K004 C15 C16 O6 -16.0(3) . . . . ?
C28 O12 C17 C18 80.9(3) . . . . ?
K2 O12 C17 C18 -18.1(3) . . . . ?
C19 O7 C18 C17 175.8(2) . . . . ?
K2 O7 C18 C17 -75.0(2) . . . . ?
O12 C17 C18 O7 63.6(3) . . . . ?
C18 O7 C19 C20 -177.3(2) . . . . ?
K2 O7 C19 C20 69.9(2) . . . . ?
C18 O7 C19 K2 112.8(2) . . . . ?
C21 O8 C20 C19 173.3(3) . . . . ?
K2 O8 C20 C19 21.1(3) . . . . ?
K1 O8 C20 C19 -69.2(2) . . . . ?
O7 C19 C20 O8 -64.7(3) . . . . ?
K2 C19 C20 O8 -13.8(2) . . . . ?
C20 O8 C21 C22 -178.0(3) . . . . ?
K2 O8 C21 C22 -25.3(3) . . . . ?
K1 O8 C21 C22 68.9(3) . . . . ?
C23 O9 C22 C21 -176.9(3) . . . . ?
K2 O9 C22 C21 -67.4(3) . . . . ?
C23 O9 C22 K2 -109.5(2) . . . . ?
O8 C21 C22 O9 68.0(3) . . . . ?
O8 C21 C22 K2 16.8(2) . . . . ?
C22 O9 C23 C24 -177.5(3) . . . . ?
K2 O9 C23 C24 76.9(3) . . . . ?
C25 O10 C24 C23 -83.4(4) . . . . ?
K2 O10 C24 C23 14.5(4) . . . . ?
O9 C23 C24 O10 -62.5(4) . . . . ?
C24 O10 C25 C26 -171.5(3) . . . . ?
K2 O10 C25 C26 76.3(2) . . . . ?
C24 O10 C25 K2 112.2(3) . . . . ?
C27 O11 C26 C25 177.6(3) . . . . ?
K2 O11 C26 C25 -4.1(3) . . . . ?
O10 C25 C26 O11 -62.5(3) . . . . ?
K2 C25 C26 O11 2.7(2) . . . . ?
C26 O11 C27 C28 179.1(3) . . . . ?
K2 O11 C27 C28 0.9(3) . . . . ?
C17 O12 C28 C27 171.2(3) . . . . ?
K2 O12 C28 C27 -76.1(2) . . . . ?
C17 O12 C28 K2 -112.7(2) . . . . ?
O11 C27 C28 O12 62.7(3) . . . . ?
O11 C27 C28 K2 -0.6(2) . . . . ?
C40 O18 C29 C30 177.5(3) . . . . ?
K3 O18 C29 C30 -23.8(4) . . . . ?
C31 O13 C30 C29 -178.5(2) . . . . ?
K3 O13 C30 C29 -67.8(2) . . . . ?
O18 C29 C30 O13 70.4(3) . . . . ?
C30 O13 C31 C32 -170.0(2) . . . . ?
K3 O13 C31 C32 86.8(2) . . . . ?
C33 O14 C32 C31 -69.6(3) . . . . ?
O13 C31 C32 O14 -61.7(3) . . . . ?
C32 O14 C33 C34 -175.4(3) . . . . ?
C35 O15 C34 C33 -175.4(3) . . . . ?
K3 O15 C34 C33 -35.5(3) . . . . ?
O14 C33 C34 O15 -60.2(3) . . . . ?
C34 O15 C35 C36 -166.7(3) . . . . ?
K3 O15 C35 C36 52.1(3) . . . . ?
C37 O16 C36 C35 -176.3(3) . . . . ?
K3 O16 C36 C35 38.9(3) . . . . ?
O15 C35 C36 O16 -58.6(3) . . . . ?
C36 O16 C37 C38 -169.0(3) . . . . ?
K3 O16 C37 C38 -24.0(4) . . . . ?
C39 O17 C38 C37 -177.8(3) . . . . ?
K3 O17 C38 C37 -72.0(3) . . . . ?
C39 O17 C38 K3 -105.8(2) . . . . ?
O16 C37 C38 O17 67.8(4) . . . . ?
O16 C37 C38 K3 16.8(3) . . . . ?
C38 O17 C39 C40 -179.5(3) . . . . ?
K3 O17 C39 C40 73.3(3) . . . . ?
C38 O17 C39 K3 107.2(2) . . . . ?
C29 O18 C40 C39 177.5(3) . . . . ?
K3 O18 C40 C39 16.8(3) . . . . ?
O17 C39 C40 O18 -64.7(3) . . . . ?
K3 C39 C40 O18 -11.8(2) . . . . ?
B2 C2 B1 C1 -41.2(2) . . . . ?
B9 C2 B1 C1 100.7(2) . . . . ?
B6 C2 B1 C1 -5.0(3) . . . . ?
B10 C2 B1 C1 64.4(3) . . . . ?
B2 C2 B1 B9 -141.9(2) . . . . ?
B6 C2 B1 B9 -105.7(3) . . . . ?
B10 C2 B1 B9 -36.3(2) . . . . ?
B2 C2 B1 B5 -101.9(3) . . . . ?
B9 C2 B1 B5 40.1(2) . . . . ?
B6 C2 B1 B5 -65.6(3) . . . . ?
B10 C2 B1 B5 3.8(3) . . . . ?
B9 C2 B1 B2 141.9(2) . . . . ?
B6 C2 B1 B2 36.2(2) . . . . ?
B10 C2 B1 B2 105.6(3) . . . . ?
B2 C1 B1 C2 41.3(2) . . . . ?
B5 C1 B1 C2 -101.5(2) . . . . ?
B3 C1 B1 C2 4.7(3) . . . . ?
B4 C1 B1 C2 -64.8(3) . . . . ?
B2 C1 B1 B9 102.2(3) . . . . ?
B5 C1 B1 B9 -40.5(2) . . . . ?
B3 C1 B1 B9 65.7(3) . . . . ?
B4 C1 B1 B9 -3.9(3) . . . . ?
B2 C1 B1 B5 142.8(2) . . . . ?
B3 C1 B1 B5 106.2(3) . . . . ?
B4 C1 B1 B5 36.7(2) . . . . ?
B5 C1 B1 B2 -142.8(2) . . . . ?
B3 C1 B1 B2 -36.6(2) . . . . ?
B4 C1 B1 B2 -106.1(3) . . . . ?
B1 C1 B2 C2 -41.2(2) . . . . ?
B5 C1 B2 C2 -4.7(3) . . . . ?
B3 C1 B2 C2 101.5(2) . . . . ?
B4 C1 B2 C2 64.9(3) . . . . ?
B1 C1 B2 B6 -102.8(3) . . . . ?
B5 C1 B2 B6 -66.2(3) . . . . ?
B3 C1 B2 B6 40.0(2) . . . . ?
B4 C1 B2 B6 3.4(3) . . . . ?
B1 C1 B2 B3 -142.7(2) . . . . ?
B5 C1 B2 B3 -106.2(3) . . . . ?
B4 C1 B2 B3 -36.5(2) . . . . ?
B5 C1 B2 B1 36.6(2) . . . . ?
B3 C1 B2 B1 142.7(2) . . . . ?
B4 C1 B2 B1 106.2(3) . . . . ?
B1 C2 B2 C1 41.4(2) . . . . ?
B9 C2 B2 C1 4.3(3) . . . . ?
B6 C2 B2 C1 -101.4(2) . . . . ?
B10 C2 B2 C1 -64.9(3) . . . . ?
B1 C2 B2 B6 142.8(2) . . . . ?
B9 C2 B2 B6 105.7(3) . . . . ?
B10 C2 B2 B6 36.5(2) . . . . ?
B1 C2 B2 B3 102.3(3) . . . . ?
B9 C2 B2 B3 65.2(3) . . . . ?
B6 C2 B2 B3 -40.5(2) . . . . ?
B10 C2 B2 B3 -4.0(3) . . . . ?
B9 C2 B2 B1 -37.1(2) . . . . ?
B6 C2 B2 B1 -142.8(2) . . . . ?
B10 C2 B2 B1 -106.3(3) . . . . ?
C2 B1 B2 C1 -130.3(2) . . . . ?
B9 B1 B2 C1 -96.4(3) . . . . ?
B5 B1 B2 C1 -33.0(2) . . . . ?
C1 B1 B2 C2 130.3(2) . . . . ?
B9 B1 B2 C2 33.9(2) . . . . ?
B5 B1 B2 C2 97.3(3) . . . . ?
C2 B1 B2 B6 -33.5(2) . . . . ?
C1 B1 B2 B6 96.8(2) . . . . ?
B9 B1 B2 B6 0.4(3) . . . . ?
B5 B1 B2 B6 63.8(3) . . . . ?
C2 B1 B2 B3 -97.1(3) . . . . ?
C1 B1 B2 B3 33.3(2) . . . . ?
B9 B1 B2 B3 -63.2(3) . . . . ?
B5 B1 B2 B3 0.2(3) . . . . ?
B2 C1 B3 B6 -39.7(2) . . . . ?
B1 C1 B3 B6 -2.8(3) . . . . ?
B5 C1 B3 B6 67.4(3) . . . . ?
B4 C1 B3 B6 102.5(2) . . . . ?
B1 C1 B3 B2 36.9(2) . . . . ?
B5 C1 B3 B2 107.1(3) . . . . ?
B4 C1 B3 B2 142.2(2) . . . . ?
B2 C1 B3 B4 -142.2(2) . . . . ?
B1 C1 B3 B4 -105.3(3) . . . . ?
B5 C1 B3 B4 -35.1(2) . . . . ?
B2 C1 B3 B7 -103.3(3) . . . . ?
B1 C1 B3 B7 -66.5(3) . . . . ?
B5 C1 B3 B7 3.7(3) . . . . ?
B4 C1 B3 B7 38.9(2) . . . . ?
C2 B2 B3 C1 -93.8(2) . . . . ?
B6 B2 B3 C1 -134.3(2) . . . . ?
B1 B2 B3 C1 -32.9(2) . . . . ?
C1 B2 B3 B6 134.3(2) . . . . ?
C2 B2 B3 B6 40.4(2) . . . . ?
B1 B2 B3 B6 101.4(3) . . . . ?
C1 B2 B3 B4 33.6(2) . . . . ?
C2 B2 B3 B4 -60.3(3) . . . . ?
B6 B2 B3 B4 -100.7(3) . . . . ?
B1 B2 B3 B4 0.6(3) . . . . ?
C1 B2 B3 B7 97.5(3) . . . . ?
C2 B2 B3 B7 3.7(3) . . . . ?
B6 B2 B3 B7 -36.8(2) . . . . ?
B1 B2 B3 B7 64.6(3) . . . . ?
B2 C1 B4 B3 36.7(2) . . . . ?
B1 C1 B4 B3 107.1(3) . . . . ?
B5 C1 B4 B3 143.9(3) . . . . ?
B2 C1 B4 B5 -107.2(3) . . . . ?
B1 C1 B4 B5 -36.8(2) . . . . ?
B3 C1 B4 B5 -143.9(3) . . . . ?
B2 C1 B4 B7 -2.2(3) . . . . ?
B1 C1 B4 B7 68.2(3) . . . . ?
B5 C1 B4 B7 105.0(3) . . . . ?
B3 C1 B4 B7 -38.9(2) . . . . ?
B2 C1 B4 B8 -68.2(3) . . . . ?
B1 C1 B4 B8 2.3(3) . . . . ?
B5 C1 B4 B8 39.1(2) . . . . ?
B3 C1 B4 B8 -104.9(3) . . . . ?
B6 B3 B4 C1 -96.2(2) . . . . ?
B2 B3 B4 C1 -33.1(2) . . . . ?
B7 B3 B4 C1 -136.1(2) . . . . ?
C1 B3 B4 B5 31.8(2) . . . . ?
B6 B3 B4 B5 -64.4(3) . . . . ?
B2 B3 B4 B5 -1.2(3) . . . . ?
B7 B3 B4 B5 -104.3(3) . . . . ?
C1 B3 B4 B7 136.1(2) . . . . ?
B6 B3 B4 B7 39.9(2) . . . . ?
B2 B3 B4 B7 103.0(3) . . . . ?
C1 B3 B4 B8 96.6(2) . . . . ?
B6 B3 B4 B8 0.4(3) . . . . ?
B2 B3 B4 B8 63.5(3) . . . . ?
B7 B3 B4 B8 -39.5(2) . . . . ?
C1 B3 B4 K1 -170.1(2) . . . . ?
B6 B3 B4 K1 93.7(2) . . . . ?
B2 B3 B4 K1 156.82(19) . . . . ?
B7 B3 B4 K1 53.8(2) . . . . ?
B2 C1 B5 B9 3.4(3) . . . . ?
B1 C1 B5 B9 40.2(2) . . . . ?
B3 C1 B5 B9 -66.8(3) . . . . ?
B4 C1 B5 B9 -101.9(2) . . . . ?
B2 C1 B5 B1 -36.8(2) . . . . ?
B3 C1 B5 B1 -107.0(3) . . . . ?
B4 C1 B5 B1 -142.1(3) . . . . ?
B2 C1 B5 B4 105.3(3) . . . . ?
B1 C1 B5 B4 142.1(3) . . . . ?
B3 C1 B5 B4 35.1(2) . . . . ?
B2 C1 B5 B8 66.4(3) . . . . ?
B1 C1 B5 B8 103.2(3) . . . . ?
B3 C1 B5 B8 -3.8(3) . . . . ?
B4 C1 B5 B8 -38.9(2) . . . . ?
C2 B1 B5 C1 93.7(2) . . . . ?
B9 B1 B5 C1 133.5(2) . . . . ?
B2 B1 B5 C1 32.7(2) . . . . ?
C2 B1 B5 B9 -39.8(2) . . . . ?
C1 B1 B5 B9 -133.5(2) . . . . ?
B2 B1 B5 B9 -100.8(3) . . . . ?
C2 B1 B5 B4 60.0(3) . . . . ?
C1 B1 B5 B4 -33.7(2) . . . . ?
B9 B1 B5 B4 99.8(3) . . . . ?
B2 B1 B5 B4 -1.0(3) . . . . ?
C2 B1 B5 B8 -3.9(3) . . . . ?
C1 B1 B5 B8 -97.5(3) . . . . ?
B9 B1 B5 B8 35.9(2) . . . . ?
B2 B1 B5 B8 -64.9(3) . . . . ?
B3 B4 B5 C1 -31.9(2) . . . . ?
B7 B4 B5 C1 -96.4(2) . . . . ?
B8 B4 B5 C1 -136.0(2) . . . . ?
K1 B4 B5 C1 169.5(2) . . . . ?
C1 B4 B5 B9 96.2(2) . . . . ?
B3 B4 B5 B9 64.3(3) . . . . ?
B7 B4 B5 B9 -0.2(3) . . . . ?
B8 B4 B5 B9 -39.8(2) . . . . ?
K1 B4 B5 B9 -94.3(2) . . . . ?
C1 B4 B5 B1 33.2(2) . . . . ?
B3 B4 B5 B1 1.4(3) . . . . ?
B7 B4 B5 B1 -63.2(3) . . . . ?
B8 B4 B5 B1 -102.8(3) . . . . ?
K1 B4 B5 B1 -157.23(19) . . . . ?
C1 B4 B5 B8 136.0(2) . . . . ?
B3 B4 B5 B8 104.2(3) . . . . ?
B7 B4 B5 B8 39.6(2) . . . . ?
K1 B4 B5 B8 -54.4(2) . . . . ?
B1 C2 B6 B2 -36.8(2) . . . . ?
B9 C2 B6 B2 -106.6(3) . . . . ?
B10 C2 B6 B2 -142.0(2) . . . . ?
B1 C2 B6 B3 3.6(3) . . . . ?
B2 C2 B6 B3 40.3(2) . . . . ?
B9 C2 B6 B3 -66.2(3) . . . . ?
B10 C2 B6 B3 -101.7(2) . . . . ?
B1 C2 B6 B10 105.3(3) . . . . ?
B2 C2 B6 B10 142.0(2) . . . . ?
B9 C2 B6 B10 35.5(2) . . . . ?
B1 C2 B6 B7 66.4(3) . . . . ?
B2 C2 B6 B7 103.1(3) . . . . ?
B9 C2 B6 B7 -3.4(3) . . . . ?
B10 C2 B6 B7 -38.9(2) . . . . ?
C1 B2 B6 C2 94.1(2) . . . . ?
B3 B2 B6 C2 133.7(2) . . . . ?
B1 B2 B6 C2 32.8(2) . . . . ?
C1 B2 B6 B3 -39.6(2) . . . . ?
C2 B2 B6 B3 -133.7(2) . . . . ?
B1 B2 B6 B3 -100.9(3) . . . . ?
C1 B2 B6 B10 60.6(3) . . . . ?
C2 B2 B6 B10 -33.5(2) . . . . ?
B3 B2 B6 B10 100.2(2) . . . . ?
B1 B2 B6 B10 -0.7(3) . . . . ?
C1 B2 B6 B7 -3.2(3) . . . . ?
C2 B2 B6 B7 -97.3(2) . . . . ?
B3 B2 B6 B7 36.4(2) . . . . ?
B1 B2 B6 B7 -64.5(3) . . . . ?
C1 B3 B6 C2 -0.4(3) . . . . ?
B2 B3 B6 C2 -39.2(2) . . . . ?
B4 B3 B6 C2 61.4(3) . . . . ?
B7 B3 B6 C2 100.8(2) . . . . ?
C1 B3 B6 B2 38.8(2) . . . . ?
B4 B3 B6 B2 100.5(3) . . . . ?
B7 B3 B6 B2 140.0(2) . . . . ?
C1 B3 B6 B10 -61.7(3) . . . . ?
B2 B3 B6 B10 -100.4(2) . . . . ?
B4 B3 B6 B10 0.1(3) . . . . ?
B7 B3 B6 B10 39.5(2) . . . . ?
C1 B3 B6 B7 -101.2(2) . . . . ?
B2 B3 B6 B7 -140.0(2) . . . . ?
B4 B3 B6 B7 -39.4(2) . . . . ?
C1 B4 B7 B3 37.9(2) . . . . ?
B5 B4 B7 B3 99.6(3) . . . . ?
B8 B4 B7 B3 138.2(2) . . . . ?
K1 B4 B7 B3 -138.13(17) . . . . ?
C1 B4 B7 B10 -61.1(3) . . . . ?
B3 B4 B7 B10 -99.0(2) . . . . ?
B5 B4 B7 B10 0.6(3) . . . . ?
B8 B4 B7 B10 39.2(2) . . . . ?
K1 B4 B7 B10 122.88(18) . . . . ?
C1 B4 B7 B6 0.1(3) . . . . ?
B3 B4 B7 B6 -37.9(2) . . . . ?
B5 B4 B7 B6 61.7(3) . . . . ?
B8 B4 B7 B6 100.3(2) . . . . ?
K1 B4 B7 B6 -176.01(19) . . . . ?
C1 B4 B7 S1 148.0(2) . . . . ?
B3 B4 B7 S1 110.1(3) . . . . ?
B5 B4 B7 S1 -150.3(2) . . . . ?
B8 B4 B7 S1 -111.7(3) . . . . ?
K1 B4 B7 S1 -28.0(2) . . . . ?
C1 B4 B7 B8 -100.2(2) . . . . ?
B3 B4 B7 B8 -138.2(2) . . . . ?
B5 B4 B7 B8 -38.6(2) . . . . ?
K1 B4 B7 B8 83.69(15) . . . . ?
C1 B3 B7 B4 -38.4(2) . . . . ?
B6 B3 B7 B4 -135.9(2) . . . . ?
B2 B3 B7 B4 -99.6(3) . . . . ?
C1 B3 B7 B10 59.1(3) . . . . ?
B6 B3 B7 B10 -38.3(2) . . . . ?
B2 B3 B7 B10 -2.1(3) . . . . ?
B4 B3 B7 B10 97.5(2) . . . . ?
C1 B3 B7 B6 97.5(2) . . . . ?
B2 B3 B7 B6 36.2(2) . . . . ?
B4 B3 B7 B6 135.9(2) . . . . ?
C1 B3 B7 S1 -153.0(2) . . . . ?
B6 B3 B7 S1 109.6(3) . . . . ?
B2 B3 B7 S1 145.8(2) . . . . ?
B4 B3 B7 S1 -114.6(3) . . . . ?
C1 B3 B7 B8 -2.1(3) . . . . ?
B6 B3 B7 B8 -99.5(2) . . . . ?
B2 B3 B7 B8 -63.3(3) . . . . ?
B4 B3 B7 B8 36.3(2) . . . . ?
C2 B6 B7 B4 -59.1(3) . . . . ?
B2 B6 B7 B4 2.0(3) . . . . ?
B3 B6 B7 B4 38.3(2) . . . . ?
B10 B6 B7 B4 -97.3(2) . . . . ?
C2 B6 B7 B3 -97.4(3) . . . . ?
B2 B6 B7 B3 -36.3(2) . . . . ?
B10 B6 B7 B3 -135.6(2) . . . . ?
C2 B6 B7 B10 38.2(2) . . . . ?
B2 B6 B7 B10 99.3(3) . . . . ?
B3 B6 B7 B10 135.6(2) . . . . ?
C2 B6 B7 S1 151.5(2) . . . . ?
B2 B6 B7 S1 -147.5(2) . . . . ?
B3 B6 B7 S1 -111.2(3) . . . . ?
B10 B6 B7 S1 113.2(3) . . . . ?
C2 B6 B7 B8 2.0(3) . . . . ?
B2 B6 B7 B8 63.0(3) . . . . ?
B3 B6 B7 B8 99.3(2) . . . . ?
B10 B6 B7 B8 -36.3(2) . . . . ?
K2 S1 B7 B4 105.8(2) . . . . ?
K1 S1 B7 B4 30.1(2) . . . . ?
K004 S1 B7 B4 -88.9(2) . . . . ?
K2 S1 B7 B3 178.7(2) . . . . ?
K1 S1 B7 B3 103.0(2) . . . . ?
K004 S1 B7 B3 -16.0(2) . . . . ?
K2 S1 B7 B10 -39.5(2) . . . . ?
K1 S1 B7 B10 -115.3(2) . . . . ?
K004 S1 B7 B10 125.8(2) . . . . ?
K2 S1 B7 B6 -111.1(2) . . . . ?
K1 S1 B7 B6 173.2(2) . . . . ?
K004 S1 B7 B6 54.2(2) . . . . ?
K2 S1 B7 B8 33.0(2) . . . . ?
K1 S1 B7 B8 -42.8(2) . . . . ?
K004 S1 B7 B8 -161.7(2) . . . . ?
C1 B4 B8 B9 0.3(3) . . . . ?
B3 B4 B8 B9 -61.4(3) . . . . ?
B5 B4 B8 B9 38.3(2) . . . . ?
B7 B4 B8 B9 -99.8(2) . . . . ?
K1 B4 B8 B9 174.50(19) . . . . ?
C1 B4 B8 B5 -38.0(2) . . . . ?
B3 B4 B8 B5 -99.7(3) . . . . ?
B7 B4 B8 B5 -138.1(2) . . . . ?
K1 B4 B8 B5 136.24(17) . . . . ?
C1 B4 B8 B10 61.1(3) . . . . ?
B3 B4 B8 B10 -0.7(3) . . . . ?
B5 B4 B8 B10 99.1(2) . . . . ?
B7 B4 B8 B10 -39.0(2) . . . . ?
K1 B4 B8 B10 -124.71(18) . . . . ?
C1 B4 B8 S2 -148.1(2) . . . . ?
B3 B4 B8 S2 150.1(2) . . . . ?
B5 B4 B8 S2 -110.2(3) . . . . ?
B7 B4 B8 S2 111.8(3) . . . . ?
K1 B4 B8 S2 26.1(2) . . . . ?
C1 B4 B8 B7 100.1(2) . . . . ?
B3 B4 B8 B7 38.4(2) . . . . ?
B5 B4 B8 B7 138.1(2) . . . . ?
K1 B4 B8 B7 -85.67(15) . . . . ?
C1 B5 B8 B4 38.4(2) . . . . ?
B9 B5 B8 B4 135.4(2) . . . . ?
B1 B5 B8 B4 99.8(3) . . . . ?
C1 B5 B8 B9 -97.0(2) . . . . ?
B1 B5 B8 B9 -35.6(2) . . . . ?
B4 B5 B8 B9 -135.4(2) . . . . ?
C1 B5 B8 B10 -58.8(3) . . . . ?
B9 B5 B8 B10 38.2(2) . . . . ?
B1 B5 B8 B10 2.6(3) . . . . ?
B4 B5 B8 B10 -97.2(2) . . . . ?
C1 B5 B8 S2 151.2(2) . . . . ?
B9 B5 B8 S2 -111.9(3) . . . . ?
B1 B5 B8 S2 -147.5(2) . . . . ?
B4 B5 B8 S2 112.7(3) . . . . ?
C1 B5 B8 B7 2.1(3) . . . . ?
B9 B5 B8 B7 99.1(2) . . . . ?
B1 B5 B8 B7 63.5(3) . . . . ?
B4 B5 B8 B7 -36.3(2) . . . . ?
K1 S2 B8 B4 -29.1(2) . . . . ?
K2 S2 B8 B4 -107.6(2) . . . . ?
K1 S2 B8 B9 -171.9(2) . . . . ?
K2 S2 B8 B9 109.6(2) . . . . ?
K1 S2 B8 B5 -101.0(2) . . . . ?
K2 S2 B8 B5 -179.5(2) . . . . ?
K1 S2 B8 B10 115.3(2) . . . . ?
K2 S2 B8 B10 36.8(2) . . . . ?
K1 S2 B8 B7 42.6(2) . . . . ?
K2 S2 B8 B7 -35.9(2) . . . . ?
B3 B7 B8 B4 -36.7(2) . . . . ?
B10 B7 B8 B4 -134.2(2) . . . . ?
B6 B7 B8 B4 -97.8(2) . . . . ?
S1 B7 B8 B4 113.7(3) . . . . ?
B4 B7 B8 B9 97.7(2) . . . . ?
B3 B7 B8 B9 61.1(3) . . . . ?
B10 B7 B8 B9 -36.4(2) . . . . ?
B6 B7 B8 B9 0.0(3) . . . . ?
S1 B7 B8 B9 -148.6(2) . . . . ?
B4 B7 B8 B5 36.6(2) . . . . ?
B3 B7 B8 B5 0.0(3) . . . . ?
B10 B7 B8 B5 -97.5(2) . . . . ?
B6 B7 B8 B5 -61.2(3) . . . . ?
S1 B7 B8 B5 150.3(2) . . . . ?
B4 B7 B8 B10 134.2(2) . . . . ?
B3 B7 B8 B10 97.5(2) . . . . ?
B6 B7 B8 B10 36.4(2) . . . . ?
S1 B7 B8 B10 -112.2(3) . . . . ?
B4 B7 B8 S2 -111.8(3) . . . . ?
B3 B7 B8 S2 -148.4(2) . . . . ?
B10 B7 B8 S2 114.1(3) . . . . ?
B6 B7 B8 S2 150.4(2) . . . . ?
S1 B7 B8 S2 1.9(4) . . . . ?
B2 C2 B9 B1 37.6(2) . . . . ?
B6 C2 B9 B1 106.9(3) . . . . ?
B10 C2 B9 B1 142.4(2) . . . . ?
B1 C2 B9 B5 -40.0(2) . . . . ?
B2 C2 B9 B5 -2.5(3) . . . . ?
B6 C2 B9 B5 66.8(3) . . . . ?
B10 C2 B9 B5 102.3(2) . . . . ?
B1 C2 B9 B10 -142.4(2) . . . . ?
B2 C2 B9 B10 -104.8(3) . . . . ?
B6 C2 B9 B10 -35.5(2) . . . . ?
B1 C2 B9 B8 -103.4(3) . . . . ?
B2 C2 B9 B8 -65.9(3) . . . . ?
B6 C2 B9 B8 3.4(3) . . . . ?
B10 C2 B9 B8 38.9(2) . . . . ?
C1 B1 B9 C2 -94.1(2) . . . . ?
B5 B1 B9 C2 -134.2(2) . . . . ?
B2 B1 B9 C2 -33.4(2) . . . . ?
C2 B1 B9 B5 134.2(2) . . . . ?
C1 B1 B9 B5 40.1(2) . . . . ?
B2 B1 B9 B5 100.7(3) . . . . ?
C2 B1 B9 B10 33.4(2) . . . . ?
C1 B1 B9 B10 -60.7(3) . . . . ?
B5 B1 B9 B10 -100.7(3) . . . . ?
B2 B1 B9 B10 0.0(3) . . . . ?
C2 B1 B9 B8 98.1(3) . . . . ?
C1 B1 B9 B8 3.9(3) . . . . ?
B5 B1 B9 B8 -36.1(2) . . . . ?
B2 B1 B9 B8 64.6(3) . . . . ?
C1 B5 B9 C2 -0.5(3) . . . . ?
B1 B5 B9 C2 38.9(2) . . . . ?
B4 B5 B9 C2 -62.1(3) . . . . ?
B8 B5 B9 C2 -101.7(2) . . . . ?
C1 B5 B9 B1 -39.4(2) . . . . ?
B4 B5 B9 B1 -101.0(3) . . . . ?
B8 B5 B9 B1 -140.6(2) . . . . ?
C1 B5 B9 B10 61.3(3) . . . . ?
B1 B5 B9 B10 100.8(3) . . . . ?
B4 B5 B9 B10 -0.3(3) . . . . ?
B8 B5 B9 B10 -39.9(2) . . . . ?
C1 B5 B9 B8 101.2(2) . . . . ?
B1 B5 B9 B8 140.6(2) . . . . ?
B4 B5 B9 B8 39.6(2) . . . . ?
B4 B8 B9 C2 58.8(3) . . . . ?
B5 B8 B9 C2 97.4(3) . . . . ?
B10 B8 B9 C2 -38.2(2) . . . . ?
S2 B8 B9 C2 -152.6(2) . . . . ?
B7 B8 B9 C2 -1.9(3) . . . . ?
B4 B8 B9 B1 -2.6(3) . . . . ?
B5 B8 B9 B1 35.9(2) . . . . ?
B10 B8 B9 B1 -99.7(3) . . . . ?
S2 B8 B9 B1 146.0(2) . . . . ?
B7 B8 B9 B1 -63.4(3) . . . . ?
B4 B8 B9 B5 -38.6(2) . . . . ?
B10 B8 B9 B5 -135.6(2) . . . . ?
S2 B8 B9 B5 110.1(3) . . . . ?
B7 B8 B9 B5 -99.3(2) . . . . ?
B4 B8 B9 B10 97.1(2) . . . . ?
B5 B8 B9 B10 135.6(2) . . . . ?
S2 B8 B9 B10 -114.3(3) . . . . ?
B7 B8 B9 B10 36.3(2) . . . . ?
B1 C2 B10 B9 36.4(2) . . . . ?
B2 C2 B10 B9 106.9(3) . . . . ?
B6 C2 B10 B9 143.3(3) . . . . ?
B1 C2 B10 B6 -106.9(3) . . . . ?
B2 C2 B10 B6 -36.5(2) . . . . ?
B9 C2 B10 B6 -143.3(3) . . . . ?
B1 C2 B10 B7 -67.8(3) . . . . ?
B2 C2 B10 B7 2.7(3) . . . . ?
B9 C2 B10 B7 -104.2(3) . . . . ?
B6 C2 B10 B7 39.2(2) . . . . ?
B1 C2 B10 B8 -2.2(3) . . . . ?
B2 C2 B10 B8 68.3(3) . . . . ?
B9 C2 B10 B8 -38.6(2) . . . . ?
B6 C2 B10 B8 104.7(3) . . . . ?
B1 B9 B10 C2 -33.0(2) . . . . ?
B5 B9 B10 C2 -96.6(3) . . . . ?
B8 B9 B10 C2 -136.5(2) . . . . ?
C2 B9 B10 B6 32.5(2) . . . . ?
B1 B9 B10 B6 -0.4(3) . . . . ?
B5 B9 B10 B6 -64.1(3) . . . . ?
B8 B9 B10 B6 -103.9(3) . . . . ?
C2 B9 B10 B7 97.3(3) . . . . ?
B1 B9 B10 B7 64.3(3) . . . . ?
B5 B9 B10 B7 0.7(3) . . . . ?
B8 B9 B10 B7 -39.2(2) . . . . ?
C2 B9 B10 B8 136.5(2) . . . . ?
B1 B9 B10 B8 103.5(3) . . . . ?
B5 B9 B10 B8 39.9(2) . . . . ?
B2 B6 B10 C2 33.1(2) . . . . ?
B3 B6 B10 C2 96.4(2) . . . . ?
B7 B6 B10 C2 136.0(2) . . . . ?
C2 B6 B10 B9 -32.4(2) . . . . ?
B2 B6 B10 B9 0.7(3) . . . . ?
B3 B6 B10 B9 64.0(3) . . . . ?
B7 B6 B10 B9 103.6(3) . . . . ?
C2 B6 B10 B7 -136.0(2) . . . . ?
B2 B6 B10 B7 -102.9(3) . . . . ?
B3 B6 B10 B7 -39.6(2) . . . . ?
C2 B6 B10 B8 -97.0(3) . . . . ?
B2 B6 B10 B8 -63.9(3) . . . . ?
B3 B6 B10 B8 -0.5(3) . . . . ?
B7 B6 B10 B8 39.0(2) . . . . ?
B4 B7 B10 C2 61.1(3) . . . . ?
B3 B7 B10 C2 -0.3(3) . . . . ?
B6 B7 B10 C2 -38.3(2) . . . . ?
S1 B7 B10 C2 -147.5(2) . . . . ?
B8 B7 B10 C2 100.1(2) . . . . ?
B4 B7 B10 B9 -0.8(3) . . . . ?
B3 B7 B10 B9 -62.1(3) . . . . ?
B6 B7 B10 B9 -100.1(3) . . . . ?
S1 B7 B10 B9 150.6(2) . . . . ?
B8 B7 B10 B9 38.3(2) . . . . ?
B4 B7 B10 B6 99.4(2) . . . . ?
B3 B7 B10 B6 38.0(2) . . . . ?
S1 B7 B10 B6 -109.2(3) . . . . ?
B8 B7 B10 B6 138.4(2) . . . . ?
B4 B7 B10 B8 -39.1(2) . . . . ?
B3 B7 B10 B8 -100.4(2) . . . . ?
B6 B7 B10 B8 -138.4(2) . . . . ?
S1 B7 B10 B8 112.3(3) . . . . ?
B4 B8 B10 C2 -61.5(3) . . . . ?
B9 B8 B10 C2 37.7(2) . . . . ?
B5 B8 B10 C2 -0.4(3) . . . . ?
S2 B8 B10 C2 148.4(2) . . . . ?
B7 B8 B10 C2 -100.4(2) . . . . ?
B4 B8 B10 B9 -99.2(2) . . . . ?
B5 B8 B10 B9 -38.0(2) . . . . ?
S2 B8 B10 B9 110.7(3) . . . . ?
B7 B8 B10 B9 -138.1(2) . . . . ?
B4 B8 B10 B6 0.7(3) . . . . ?
B9 B8 B10 B6 99.9(3) . . . . ?
B5 B8 B10 B6 61.8(3) . . . . ?
S2 B8 B10 B6 -149.4(2) . . . . ?
B7 B8 B10 B6 -38.2(2) . . . . ?
B4 B8 B10 B7 38.9(2) . . . . ?
B9 B8 B10 B7 138.1(2) . . . . ?
B5 B8 B10 B7 100.1(2) . . . . ?
S2 B8 B10 B7 -111.2(3) . . . . ?
B13 C4 B11 B19 2.8(3) . . . . ?
B12 C4 B11 B19 40.0(2) . . . . ?
B14 C4 B11 B19 -66.9(3) . . . . ?
B15 C4 B11 B19 -102.2(2) . . . . ?
B13 C4 B11 B12 -37.2(3) . . . . ?
B14 C4 B11 B12 -106.9(3) . . . . ?
B15 C4 B11 B12 -142.2(3) . . . . ?
B13 C4 B11 B15 105.0(3) . . . . ?
B12 C4 B11 B15 142.2(3) . . . . ?
B14 C4 B11 B15 35.3(3) . . . . ?
B13 C4 B11 B18 65.6(3) . . . . ?
B12 C4 B11 B18 102.8(3) . . . . ?
B14 C4 B11 B18 -4.1(4) . . . . ?
B15 C4 B11 B18 -39.4(2) . . . . ?
B13 C3 B12 C4 -41.2(2) . . . . ?
B19 C3 B12 C4 100.9(3) . . . . ?
B16 C3 B12 C4 -4.9(3) . . . . ?
B20 C3 B12 C4 64.7(3) . . . . ?
B13 C3 B12 B19 -142.1(3) . . . . ?
B16 C3 B12 B19 -105.8(3) . . . . ?
B20 C3 B12 B19 -36.2(2) . . . . ?
B13 C3 B12 B11 -101.9(3) . . . . ?
B19 C3 B12 B11 40.2(2) . . . . ?
B16 C3 B12 B11 -65.6(3) . . . . ?
B20 C3 B12 B11 4.0(3) . . . . ?
B19 C3 B12 B13 142.1(3) . . . . ?
B16 C3 B12 B13 36.3(3) . . . . ?
B20 C3 B12 B13 105.9(3) . . . . ?
B13 C4 B12 C3 41.5(2) . . . . ?
B11 C4 B12 C3 -101.0(3) . . . . ?
B14 C4 B12 C3 4.6(3) . . . . ?
B15 C4 B12 C3 -64.6(3) . . . . ?
B13 C4 B12 B19 102.4(3) . . . . ?
B11 C4 B12 B19 -40.1(2) . . . . ?
B14 C4 B12 B19 65.5(3) . . . . ?
B15 C4 B12 B19 -3.7(3) . . . . ?
B13 C4 B12 B11 142.5(3) . . . . ?
B14 C4 B12 B11 105.6(3) . . . . ?
B15 C4 B12 B11 36.4(2) . . . . ?
B11 C4 B12 B13 -142.5(3) . . . . ?
B14 C4 B12 B13 -36.9(2) . . . . ?
B15 C4 B12 B13 -106.1(3) . . . . ?
C4 B11 B12 C3 94.0(3) . . . . ?
B19 B11 B12 C3 -39.9(2) . . . . ?
B15 B11 B12 C3 60.4(3) . . . . ?
B18 B11 B12 C3 -4.2(3) . . . . ?
B19 B11 B12 C4 -133.9(3) . . . . ?
B15 B11 B12 C4 -33.6(2) . . . . ?
B18 B11 B12 C4 -98.1(3) . . . . ?
C4 B11 B12 B19 133.9(3) . . . . ?
B15 B11 B12 B19 100.3(3) . . . . ?
B18 B11 B12 B19 35.8(2) . . . . ?
C4 B11 B12 B13 32.8(2) . . . . ?
B19 B11 B12 B13 -101.1(3) . . . . ?
B15 B11 B12 B13 -0.8(3) . . . . ?
B18 B11 B12 B13 -65.3(3) . . . . ?
B12 C4 B13 C3 -41.0(2) . . . . ?
B11 C4 B13 C3 -4.2(3) . . . . ?
B14 C4 B13 C3 101.1(2) . . . . ?
B15 C4 B13 C3 65.1(3) . . . . ?
B12 C4 B13 B14 -142.1(3) . . . . ?
B11 C4 B13 B14 -105.3(3) . . . . ?
B15 C4 B13 B14 -36.0(2) . . . . ?
B12 C4 B13 B16 -101.9(3) . . . . ?
B11 C4 B13 B16 -65.1(3) . . . . ?
B14 C4 B13 B16 40.2(2) . . . . ?
B15 C4 B13 B16 4.2(3) . . . . ?
B11 C4 B13 B12 36.8(2) . . . . ?
B14 C4 B13 B12 142.1(3) . . . . ?
B15 C4 B13 B12 106.1(3) . . . . ?
B12 C3 B13 C4 41.3(2) . . . . ?
B19 C3 B13 C4 4.2(3) . . . . ?
B16 C3 B13 C4 -101.6(3) . . . . ?
B20 C3 B13 C4 -65.1(3) . . . . ?
B12 C3 B13 B14 102.5(3) . . . . ?
B19 C3 B13 B14 65.4(3) . . . . ?
B16 C3 B13 B14 -40.3(2) . . . . ?
B20 C3 B13 B14 -3.9(3) . . . . ?
B12 C3 B13 B16 142.9(3) . . . . ?
B19 C3 B13 B16 105.8(3) . . . . ?
B20 C3 B13 B16 36.5(3) . . . . ?
B19 C3 B13 B12 -37.1(3) . . . . ?
B16 C3 B13 B12 -142.9(3) . . . . ?
B20 C3 B13 B12 -106.4(3) . . . . ?
C3 B12 B13 C4 -130.3(3) . . . . ?
B19 B12 B13 C4 -96.5(3) . . . . ?
B11 B12 B13 C4 -33.3(2) . . . . ?
C4 B12 B13 C3 130.3(3) . . . . ?
B19 B12 B13 C3 33.7(2) . . . . ?
B11 B12 B13 C3 97.0(3) . . . . ?
C3 B12 B13 B14 -96.3(3) . . . . ?
C4 B12 B13 B14 33.9(2) . . . . ?
B19 B12 B13 B14 -62.6(3) . . . . ?
B11 B12 B13 B14 0.7(3) . . . . ?
C3 B12 B13 B16 -33.1(2) . . . . ?
C4 B12 B13 B16 97.2(3) . . . . ?
B19 B12 B13 B16 0.7(3) . . . . ?
B11 B12 B13 B16 63.9(3) . . . . ?
B13 C4 B14 B16 -40.1(2) . . . . ?
B12 C4 B14 B16 -2.7(3) . . . . ?
B11 C4 B14 B16 67.2(3) . . . . ?
B15 C4 B14 B16 102.5(3) . . . . ?
B12 C4 B14 B13 37.4(3) . . . . ?
B11 C4 B14 B13 107.3(3) . . . . ?
B15 C4 B14 B13 142.6(3) . . . . ?
B13 C4 B14 B15 -142.6(3) . . . . ?
B12 C4 B14 B15 -105.2(3) . . . . ?
B11 C4 B14 B15 -35.3(3) . . . . ?
B13 C4 B14 B17 -103.8(3) . . . . ?
B12 C4 B14 B17 -66.3(3) . . . . ?
B11 C4 B14 B17 3.5(3) . . . . ?
B15 C4 B14 B17 38.9(2) . . . . ?
C3 B13 B14 C4 -93.7(3) . . . . ?
B16 B13 B14 C4 -133.9(3) . . . . ?
B12 B13 B14 C4 -33.4(2) . . . . ?
C4 B13 B14 B16 133.9(3) . . . . ?
C3 B13 B14 B16 40.1(2) . . . . ?
B12 B13 B14 B16 100.5(3) . . . . ?
C4 B13 B14 B15 33.1(2) . . . . ?
C3 B13 B14 B15 -60.7(3) . . . . ?
B16 B13 B14 B15 -100.8(3) . . . . ?
B12 B13 B14 B15 -0.3(3) . . . . ?
C4 B13 B14 B17 97.1(3) . . . . ?
C3 B13 B14 B17 3.3(3) . . . . ?
B16 B13 B14 B17 -36.8(2) . . . . ?
B12 B13 B14 B17 63.7(3) . . . . ?
B13 C4 B15 B11 -107.3(3) . . . . ?
B12 C4 B15 B11 -36.6(3) . . . . ?
B14 C4 B15 B11 -143.4(3) . . . . ?
B13 C4 B15 B14 36.1(2) . . . . ?
B12 C4 B15 B14 106.8(3) . . . . ?
B11 C4 B15 B14 143.4(3) . . . . ?
B13 C4 B15 B17 -3.0(3) . . . . ?
B12 C4 B15 B17 67.7(3) . . . . ?
B11 C4 B15 B17 104.3(3) . . . . ?
B14 C4 B15 B17 -39.1(2) . . . . ?
B13 C4 B15 B18 -68.4(3) . . . . ?
B12 C4 B15 B18 2.3(3) . . . . ?
B11 C4 B15 B18 38.9(2) . . . . ?
B14 C4 B15 B18 -104.5(3) . . . . ?
B19 B11 B15 C4 96.3(3) . . . . ?
B12 B11 B15 C4 33.1(2) . . . . ?
B18 B11 B15 C4 135.9(3) . . . . ?
C4 B11 B15 B14 -32.5(2) . . . . ?
B19 B11 B15 B14 63.7(3) . . . . ?
B12 B11 B15 B14 0.6(3) . . . . ?
B18 B11 B15 B14 103.4(3) . . . . ?
C4 B11 B15 B17 -97.4(3) . . . . ?
B19 B11 B15 B17 -1.1(3) . . . . ?
B12 B11 B15 B17 -64.2(3) . . . . ?
B18 B11 B15 B17 38.5(2) . . . . ?
C4 B11 B15 B18 -135.9(3) . . . . ?
B19 B11 B15 B18 -39.6(2) . . . . ?
B12 B11 B15 B18 -102.8(3) . . . . ?
B16 B14 B15 C4 -96.0(3) . . . . ?
B13 B14 B15 C4 -32.6(2) . . . . ?
B17 B14 B15 C4 -136.1(2) . . . . ?
C4 B14 B15 B11 32.4(2) . . . . ?
B16 B14 B15 B11 -63.6(3) . . . . ?
B13 B14 B15 B11 -0.2(3) . . . . ?
B17 B14 B15 B11 -103.7(3) . . . . ?
C4 B14 B15 B17 136.1(2) . . . . ?
B16 B14 B15 B17 40.1(2) . . . . ?
B13 B14 B15 B17 103.5(3) . . . . ?
C4 B14 B15 B18 96.8(3) . . . . ?
B16 B14 B15 B18 0.7(3) . . . . ?
B13 B14 B15 B18 64.1(3) . . . . ?
B17 B14 B15 B18 -39.3(2) . . . . ?
B12 C3 B16 B14 3.5(3) . . . . ?
B13 C3 B16 B14 40.3(2) . . . . ?
B19 C3 B16 B14 -66.6(3) . . . . ?
B20 C3 B16 B14 -101.8(3) . . . . ?
B12 C3 B16 B13 -36.8(3) . . . . ?
B19 C3 B16 B13 -106.9(3) . . . . ?
B20 C3 B16 B13 -142.2(3) . . . . ?
B12 C3 B16 B20 105.3(3) . . . . ?
B13 C3 B16 B20 142.2(3) . . . . ?
B19 C3 B16 B20 35.3(3) . . . . ?
B12 C3 B16 B17 66.5(3) . . . . ?
B13 C3 B16 B17 103.4(3) . . . . ?
B19 C3 B16 B17 -3.5(3) . . . . ?
B20 C3 B16 B17 -38.8(2) . . . . ?
C4 B14 B16 C3 -0.4(3) . . . . ?
B13 B14 B16 C3 -39.4(2) . . . . ?
B15 B14 B16 C3 61.0(3) . . . . ?
B17 B14 B16 C3 100.6(2) . . . . ?
C4 B14 B16 B13 39.0(2) . . . . ?
B15 B14 B16 B13 100.4(3) . . . . ?
B17 B14 B16 B13 140.1(3) . . . . ?
C4 B14 B16 B20 -61.8(3) . . . . ?
B13 B14 B16 B20 -100.8(3) . . . . ?
B15 B14 B16 B20 -0.4(3) . . . . ?
B17 B14 B16 B20 39.3(2) . . . . ?
C4 B14 B16 B17 -101.1(2) . . . . ?
B13 B14 B16 B17 -140.1(3) . . . . ?
B15 B14 B16 B17 -39.6(2) . . . . ?
C4 B13 B16 C3 93.4(3) . . . . ?
B14 B13 B16 C3 133.6(3) . . . . ?
B12 B13 B16 C3 32.4(2) . . . . ?
C4 B13 B16 B14 -40.2(2) . . . . ?
C3 B13 B16 B14 -133.6(3) . . . . ?
B12 B13 B16 B14 -101.2(3) . . . . ?
C4 B13 B16 B20 60.0(3) . . . . ?
C3 B13 B16 B20 -33.4(2) . . . . ?
B14 B13 B16 B20 100.2(3) . . . . ?
B12 B13 B16 B20 -1.0(3) . . . . ?
C4 B13 B16 B17 -3.8(3) . . . . ?
C3 B13 B16 B17 -97.2(3) . . . . ?
B14 B13 B16 B17 36.4(2) . . . . ?
B12 B13 B16 B17 -64.8(3) . . . . ?
C4 B15 B17 B20 -60.5(3) . . . . ?
B11 B15 B17 B20 1.5(3) . . . . ?
B14 B15 B17 B20 -98.8(2) . . . . ?
B18 B15 B17 B20 39.1(2) . . . . ?
C4 B15 B17 B14 38.3(2) . . . . ?
B11 B15 B17 B14 100.3(3) . . . . ?
B18 B15 B17 B14 137.9(2) . . . . ?
C4 B15 B17 B16 0.5(3) . . . . ?
B11 B15 B17 B16 62.5(3) . . . . ?
B14 B15 B17 B16 -37.8(2) . . . . ?
B18 B15 B17 B16 100.1(2) . . . . ?
C4 B15 B17 S3 149.7(2) . . . . ?
B11 B15 B17 S3 -148.3(2) . . . . ?
B14 B15 B17 S3 111.4(3) . . . . ?
B18 B15 B17 S3 -110.7(3) . . . . ?
C4 B15 B17 B18 -99.6(2) . . . . ?
B11 B15 B17 B18 -37.6(2) . . . . ?
B14 B15 B17 B18 -137.9(2) . . . . ?
C4 B14 B17 B15 -38.2(2) . . . . ?
B16 B14 B17 B15 -135.6(2) . . . . ?
B13 B14 B17 B15 -99.3(3) . . . . ?
C4 B14 B17 B20 59.3(3) . . . . ?
B16 B14 B17 B20 -38.1(2) . . . . ?
B13 B14 B17 B20 -1.7(3) . . . . ?
B15 B14 B17 B20 97.6(2) . . . . ?
C4 B14 B17 B16 97.4(3) . . . . ?
B13 B14 B17 B16 36.3(2) . . . . ?
B15 B14 B17 B16 135.6(2) . . . . ?
C4 B14 B17 S3 -150.7(2) . . . . ?
B16 B14 B17 S3 111.9(3) . . . . ?
B13 B14 B17 S3 148.3(2) . . . . ?
B15 B14 B17 S3 -112.4(3) . . . . ?
C4 B14 B17 B18 -1.5(3) . . . . ?
B16 B14 B17 B18 -98.9(2) . . . . ?
B13 B14 B17 B18 -62.5(3) . . . . ?
B15 B14 B17 B18 36.8(2) . . . . ?
C3 B16 B17 B15 -59.3(3) . . . . ?
B14 B16 B17 B15 38.2(2) . . . . ?
B13 B16 B17 B15 2.0(3) . . . . ?
B20 B16 B17 B15 -97.6(2) . . . . ?
C3 B16 B17 B20 38.2(2) . . . . ?
B14 B16 B17 B20 135.8(3) . . . . ?
B13 B16 B17 B20 99.6(3) . . . . ?
C3 B16 B17 B14 -97.6(3) . . . . ?
B13 B16 B17 B14 -36.2(2) . . . . ?
B20 B16 B17 B14 -135.8(3) . . . . ?
C3 B16 B17 S3 151.4(2) . . . . ?
B14 B16 B17 S3 -111.0(3) . . . . ?
B13 B16 B17 S3 -147.2(2) . . . . ?
B20 B16 B17 S3 113.1(3) . . . . ?
C3 B16 B17 B18 2.0(3) . . . . ?
B14 B16 B17 B18 99.6(2) . . . . ?
B13 B16 B17 B18 63.4(3) . . . . ?
B20 B16 B17 B18 -36.2(2) . . . . ?
K3 S3 B17 B15 115.0(2) . . . . ?
K1 S3 B17 B15 37.6(3) . . . . ?
K3 S3 B17 B20 -28.6(3) . . . . ?
K1 S3 B17 B20 -106.1(3) . . . . ?
K3 S3 B17 B14 -172.6(2) . . . . ?
K1 S3 B17 B14 109.9(2) . . . . ?
K3 S3 B17 B16 -101.5(2) . . . . ?
K1 S3 B17 B16 -178.9(2) . . . . ?
K3 S3 B17 B18 43.0(2) . . . . ?
K1 S3 B17 B18 -34.4(2) . . . . ?
C4 B11 B18 B19 -97.0(3) . . . . ?
B12 B11 B18 B19 -35.6(2) . . . . ?
B15 B11 B18 B19 -135.6(3) . . . . ?
C4 B11 B18 B20 -58.5(3) . . . . ?
B19 B11 B18 B20 38.5(2) . . . . ?
B12 B11 B18 B20 2.9(3) . . . . ?
B15 B11 B18 B20 -97.1(3) . . . . ?
C4 B11 B18 B15 38.6(2) . . . . ?
B19 B11 B18 B15 135.6(3) . . . . ?
B12 B11 B18 B15 100.0(3) . . . . ?
C4 B11 B18 S4 154.5(2) . . . . ?
B19 B11 B18 S4 -108.6(3) . . . . ?
B12 B11 B18 S4 -144.1(2) . . . . ?
B15 B11 B18 S4 115.9(3) . . . . ?
C4 B11 B18 B17 2.9(3) . . . . ?
B19 B11 B18 B17 99.8(3) . . . . ?
B12 B11 B18 B17 64.3(3) . . . . ?
B15 B11 B18 B17 -35.8(2) . . . . ?
C4 B15 B18 B19 0.1(3) . . . . ?
B11 B15 B18 B19 38.3(2) . . . . ?
B14 B15 B18 B19 -62.0(3) . . . . ?
B17 B15 B18 B19 -100.6(3) . . . . ?
C4 B15 B18 B20 61.4(3) . . . . ?
B11 B15 B18 B20 99.5(2) . . . . ?
B14 B15 B18 B20 -0.7(3) . . . . ?
B17 B15 B18 B20 -39.3(2) . . . . ?
C4 B15 B18 B11 -38.1(2) . . . . ?
B14 B15 B18 B11 -100.3(3) . . . . ?
B17 B15 B18 B11 -138.9(3) . . . . ?
C4 B15 B18 S4 -146.8(2) . . . . ?
B11 B15 B18 S4 -108.6(3) . . . . ?
B14 B15 B18 S4 151.1(2) . . . . ?
B17 B15 B18 S4 112.5(3) . . . . ?
C4 B15 B18 B17 100.7(2) . . . . ?
B11 B15 B18 B17 138.9(3) . . . . ?
B14 B15 B18 B17 38.6(2) . . . . ?
K3 S4 B18 B19 101.1(2) . . . . ?
K1 S4 B18 B19 -177.6(2) . . . . ?
K3 S4 B18 B20 30.0(2) . . . . ?
K1 S4 B18 B20 111.3(2) . . . . ?
K3 S4 B18 B11 170.9(2) . . . . ?
K1 S4 B18 B11 -107.7(2) . . . . ?
K3 S4 B18 B15 -116.6(2) . . . . ?
K1 S4 B18 B15 -35.3(3) . . . . ?
K3 S4 B18 B17 -42.8(2) . . . . ?
K1 S4 B18 B17 38.5(2) . . . . ?
B15 B17 B18 B19 97.5(2) . . . . ?
B20 B17 B18 B19 -36.5(2) . . . . ?
B14 B17 B18 B19 60.7(3) . . . . ?
B16 B17 B18 B19 0.0(3) . . . . ?
S3 B17 B18 B19 -149.8(2) . . . . ?
B15 B17 B18 B20 134.0(2) . . . . ?
B14 B17 B18 B20 97.2(2) . . . . ?
B16 B17 B18 B20 36.5(2) . . . . ?
S3 B17 B18 B20 -113.3(3) . . . . ?
B15 B17 B18 B11 35.9(2) . . . . ?
B20 B17 B18 B11 -98.1(3) . . . . ?
B14 B17 B18 B11 -0.9(3) . . . . ?
B16 B17 B18 B11 -61.6(3) . . . . ?
S3 B17 B18 B11 148.6(2) . . . . ?
B20 B17 B18 B15 -134.0(2) . . . . ?
B14 B17 B18 B15 -36.8(2) . . . . ?
B16 B17 B18 B15 -97.5(2) . . . . ?
S3 B17 B18 B15 112.7(3) . . . . ?
B15 B17 B18 S4 -114.6(3) . . . . ?
B20 B17 B18 S4 111.5(3) . . . . ?
B14 B17 B18 S4 -151.3(2) . . . . ?
B16 B17 B18 S4 147.9(2) . . . . ?
S3 B17 B18 S4 -1.9(4) . . . . ?
B12 C3 B19 B11 -40.3(2) . . . . ?
B13 C3 B19 B11 -2.8(3) . . . . ?
B16 C3 B19 B11 66.9(3) . . . . ?
B20 C3 B19 B11 102.2(2) . . . . ?
B13 C3 B19 B12 37.5(3) . . . . ?
B16 C3 B19 B12 107.2(3) . . . . ?
B20 C3 B19 B12 142.5(3) . . . . ?
B12 C3 B19 B20 -142.5(3) . . . . ?
B13 C3 B19 B20 -105.0(3) . . . . ?
B16 C3 B19 B20 -35.3(3) . . . . ?
B12 C3 B19 B18 -103.6(3) . . . . ?
B13 C3 B19 B18 -66.1(3) . . . . ?
B16 C3 B19 B18 3.5(3) . . . . ?
B20 C3 B19 B18 38.8(2) . . . . ?
C4 B11 B19 C3 0.0(3) . . . . ?
B12 B11 B19 C3 39.1(2) . . . . ?
B15 B11 B19 C3 -61.7(3) . . . . ?
B18 B11 B19 C3 -101.5(2) . . . . ?
C4 B11 B19 B12 -39.1(2) . . . . ?
B15 B11 B19 B12 -100.8(3) . . . . ?
B18 B11 B19 B12 -140.6(3) . . . . ?
C4 B11 B19 B20 61.8(3) . . . . ?
B12 B11 B19 B20 100.9(3) . . . . ?
B15 B11 B19 B20 0.2(3) . . . . ?
B18 B11 B19 B20 -39.7(2) . . . . ?
C4 B11 B19 B18 101.5(2) . . . . ?
B12 B11 B19 B18 140.6(3) . . . . ?
B15 B11 B19 B18 39.9(2) . . . . ?
C4 B12 B19 C3 -94.1(3) . . . . ?
B11 B12 B19 C3 -133.9(3) . . . . ?
B13 B12 B19 C3 -33.4(2) . . . . ?
C3 B12 B19 B11 133.9(3) . . . . ?
C4 B12 B19 B11 39.8(2) . . . . ?
B13 B12 B19 B11 100.4(3) . . . . ?
C3 B12 B19 B20 33.4(2) . . . . ?
C4 B12 B19 B20 -60.7(3) . . . . ?
B11 B12 B19 B20 -100.5(3) . . . . ?
B13 B12 B19 B20 -0.1(3) . . . . ?
C3 B12 B19 B18 97.7(3) . . . . ?
C4 B12 B19 B18 3.6(3) . . . . ?
B11 B12 B19 B18 -36.2(2) . . . . ?
B13 B12 B19 B18 64.3(3) . . . . ?
B20 B18 B19 C3 -38.3(2) . . . . ?
B11 B18 B19 C3 97.3(3) . . . . ?
B15 B18 B19 C3 59.0(3) . . . . ?
S4 B18 B19 C3 -151.7(2) . . . . ?
B17 B18 B19 C3 -2.0(3) . . . . ?
B20 B18 B19 B11 -135.6(3) . . . . ?
B15 B18 B19 B11 -38.3(2) . . . . ?
S4 B18 B19 B11 111.0(3) . . . . ?
B17 B18 B19 B11 -99.3(2) . . . . ?
B20 B18 B19 B12 -99.7(3) . . . . ?
B11 B18 B19 B12 35.9(2) . . . . ?
B15 B18 B19 B12 -2.3(3) . . . . ?
S4 B18 B19 B12 146.9(2) . . . . ?
B17 B18 B19 B12 -63.3(3) . . . . ?
B11 B18 B19 B20 135.6(3) . . . . ?
B15 B18 B19 B20 97.3(3) . . . . ?
S4 B18 B19 B20 -113.4(3) . . . . ?
B17 B18 B19 B20 36.3(2) . . . . ?
B12 C3 B20 B19 36.4(3) . . . . ?
B13 C3 B20 B19 107.1(3) . . . . ?
B16 C3 B20 B19 143.6(3) . . . . ?
B12 C3 B20 B16 -107.2(3) . . . . ?
B13 C3 B20 B16 -36.5(3) . . . . ?
B19 C3 B20 B16 -143.6(3) . . . . ?
B12 C3 B20 B18 -2.2(3) . . . . ?
B13 C3 B20 B18 68.5(3) . . . . ?
B19 C3 B20 B18 -38.6(2) . . . . ?
B16 C3 B20 B18 105.0(3) . . . . ?
B12 C3 B20 B17 -67.9(3) . . . . ?
B13 C3 B20 B17 2.9(3) . . . . ?
B19 C3 B20 B17 -104.3(3) . . . . ?
B16 C3 B20 B17 39.3(2) . . . . ?
B11 B19 B20 C3 -96.5(3) . . . . ?
B12 B19 B20 C3 -32.8(2) . . . . ?
B18 B19 B20 C3 -136.4(3) . . . . ?
C3 B19 B20 B16 32.3(2) . . . . ?
B11 B19 B20 B16 -64.2(3) . . . . ?
B12 B19 B20 B16 -0.6(3) . . . . ?
B18 B19 B20 B16 -104.1(3) . . . . ?
C3 B19 B20 B18 136.4(3) . . . . ?
B11 B19 B20 B18 39.9(2) . . . . ?
B12 B19 B20 B18 103.5(3) . . . . ?
C3 B19 B20 B17 97.3(3) . . . . ?
B11 B19 B20 B17 0.8(3) . . . . ?
B12 B19 B20 B17 64.5(3) . . . . ?
B18 B19 B20 B17 -39.0(2) . . . . ?
C3 B19 B20 K3 -168.8(2) . . . . ?
B11 B19 B20 K3 94.7(2) . . . . ?
B12 B19 B20 K3 158.4(2) . . . . ?
B18 B19 B20 K3 54.9(2) . . . . ?
B14 B16 B20 C3 96.5(3) . . . . ?
B13 B16 B20 C3 33.2(2) . . . . ?
B17 B16 B20 C3 136.0(3) . . . . ?
C3 B16 B20 B19 -32.2(2) . . . . ?
B14 B16 B20 B19 64.3(3) . . . . ?
B13 B16 B20 B19 1.0(3) . . . . ?
B17 B16 B20 B19 103.8(3) . . . . ?
C3 B16 B20 B18 -96.6(3) . . . . ?
B14 B16 B20 B18 -0.1(3) . . . . ?
B13 B16 B20 B18 -63.4(3) . . . . ?
B17 B16 B20 B18 39.4(2) . . . . ?
C3 B16 B20 B17 -136.0(3) . . . . ?
B14 B16 B20 B17 -39.5(2) . . . . ?
B13 B16 B20 B17 -102.8(3) . . . . ?
C3 B16 B20 K3 170.0(3) . . . . ?
B14 B16 B20 K3 -93.5(3) . . . . ?
B13 B16 B20 K3 -156.8(2) . . . . ?
B17 B16 B20 K3 -54.0(2) . . . . ?
B19 B18 B20 C3 37.7(2) . . . . ?
B11 B18 B20 C3 -0.6(3) . . . . ?
B15 B18 B20 C3 -61.5(3) . . . . ?
S4 B18 B20 C3 145.7(2) . . . . ?
B17 B18 B20 C3 -100.7(3) . . . . ?
B11 B18 B20 B19 -38.3(2) . . . . ?
B15 B18 B20 B19 -99.3(2) . . . . ?
S4 B18 B20 B19 108.0(3) . . . . ?
B17 B18 B20 B19 -138.4(2) . . . . ?
B19 B18 B20 B16 99.8(3) . . . . ?
B11 B18 B20 B16 61.5(3) . . . . ?
B15 B18 B20 B16 0.5(3) . . . . ?
S4 B18 B20 B16 -152.3(2) . . . . ?
B17 B18 B20 B16 -38.7(2) . . . . ?
B19 B18 B20 B17 138.4(2) . . . . ?
B11 B18 B20 B17 100.1(2) . . . . ?
B15 B18 B20 B17 39.2(2) . . . . ?
S4 B18 B20 B17 -113.6(3) . . . . ?
B19 B18 B20 K3 -135.15(18) . . . . ?
B11 B18 B20 K3 -173.5(2) . . . . ?
B15 B18 B20 K3 125.59(18) . . . . ?
S4 B18 B20 K3 -27.2(2) . . . . ?
B17 B18 B20 K3 86.42(15) . . . . ?
B15 B17 B20 C3 60.5(3) . . . . ?
B14 B17 B20 C3 -0.6(3) . . . . ?
B16 B17 B20 C3 -38.3(2) . . . . ?
S3 B17 B20 C3 -150.0(2) . . . . ?
B18 B17 B20 C3 99.9(3) . . . . ?
B15 B17 B20 B19 -1.4(3) . . . . ?
B14 B17 B20 B19 -62.5(3) . . . . ?
B16 B17 B20 B19 -100.2(3) . . . . ?
S3 B17 B20 B19 148.1(2) . . . . ?
B18 B17 B20 B19 38.0(2) . . . . ?
B15 B17 B20 B16 98.7(2) . . . . ?
B14 B17 B20 B16 37.7(2) . . . . ?
S3 B17 B20 B16 -111.8(3) . . . . ?
B18 B17 B20 B16 138.1(2) . . . . ?
B15 B17 B20 B18 -39.4(2) . . . . ?
B14 B17 B20 B18 -100.5(2) . . . . ?
B16 B17 B20 B18 -138.1(2) . . . . ?
S3 B17 B20 B18 110.1(3) . . . . ?
B15 B17 B20 K3 -122.57(19) . . . . ?
B14 B17 B20 K3 176.4(2) . . . . ?
B16 B17 B20 K3 138.72(19) . . . . ?
S3 B17 B20 K3 27.0(2) . . . . ?
B18 B17 B20 K3 -83.14(15) . . . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_sv1395_cc_szamozott
_database_code_depnum_ccdc_archive 'CCDC 2333793'
loop_
_audit_author_name
_audit_author_address
'Tamas Holczbauer'
;Research Centre for Natural Sciences
Hungary
;
_audit_update_record             
;
2024-02-19 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'potassium(+1) 18-crown-6 complex salt of 1,7-dicarba-closo-dodecaborane(12)-9,10-ditiolate'
_chemical_formula_moiety         'C48 H108 B20 K4 O20 S4, 3(C4 H8 O)'
_chemical_formula_sum            'C60 H132 B20 K4 O23 S4'
_chemical_formula_weight         1721.58
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.4531(6)
_cell_length_b                   25.6027(7)
_cell_length_c                   19.2303(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.515(3)
_cell_angle_gamma                90
_cell_volume                     9057.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.15
_cell_measurement_reflns_used    43890
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      70.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 3 -1 0.0830
6 -3 2 0.0400
1 -1 5 0.1380
0 1 -7 0.0800
1 8 2 0.0670
-1 -5 -1 0.0190
-1 0 4 0.1630
1 2 -2 0.0950
-6 3 -4 0.0700
7 -3 -2 0.0630

_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_min  0.4455
_exptl_absorpt_correction_T_max  0.7559
_exptl_absorpt_special_details   ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3660
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31158
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.204
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      100.15

_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   Cu-Genix
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1571 frames, detector distance = 40 mm
;
_reflns_threshold_expression     I>4u(I)
_reflns_d_resolution_high        0.819
_reflns_d_resolution_low         14.939
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                22714
_reflns_number_total             31158
_reflns_special_details          
;
 _reflections have not been merged
 _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.
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
Olex2 1.5 (Dolomanov et al., 2009)
and
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         31158
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.152
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C33B-C34B = C35B-C36B = C37B-C38B = C30B-C29B = C31B-C32B
 1.54 with sigma of 0.02
 C31B-O14B = C33B-O15B = C35B-O16B = C37B-O17B = C39B-O18B = C29B-O13B
 1.43 with sigma of 0.02
 O15B-C32B = C31B-O14B = C29B-O13B = C39B-O18B = C37B-O17B = O16B-C35B
 1.43 with sigma of 0.02
 C30A-O14A
 1.43 with sigma of 0.005
 C29B-C30B
 1.54 with sigma of 0.005
 C39B-C40B
 1.54 with sigma of 0.005
 O19A-C41A \\sim O19B-C41B
 with sigma of 0.02
 O19A-C44A \\sim O19B-C44B
 with sigma of 0.02
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 K4B-O19A \\sim K4B-O19B
 with sigma of 0.04
 K4B-C41A \\sim K4B-C41B
 with sigma of 0.04
 K4B-C44A \\sim K4B-C44B
 with sigma of 0.04
 K4B-C42A \\sim K4B-C42B
 with sigma of 0.04
 O19A-C42A \\sim O19B-C42B
 with sigma of 0.04
 O19A-K4A \\sim O19B-K4A
 with sigma of 0.04
 C41A-C44A \\sim C41B-C44B
 with sigma of 0.04
 C41A-K4A \\sim C41B-K4A
 with sigma of 0.04
 C44A-C42A \\sim C44B-C42B
 with sigma of 0.04
 C44A-K4A \\sim C44B-K4A
 with sigma of 0.04
 C42A-K4A \\sim C42B-K4A
 with sigma of 0.04
 K4B-O16A \\sim K4B-O15B
 with sigma of 0.02
 O16A-C35A \\sim O15B-C35A
 with sigma of 0.02
 O16A-C34A \\sim O15B-C32B
 with sigma of 0.02
 K4B-C34A \\sim K4B-C32B
 with sigma of 0.04
 O16A-K4A \\sim O15B-K4A
 with sigma of 0.04
 O15A-C34A \\sim O15A-C32B
 with sigma of 0.04
 C35A-C34A \\sim C35A-C32B
 with sigma of 0.04
 C34A-K4A \\sim C32B-K4A
 with sigma of 0.04
 K4B-O17A \\sim K4B-O16B
 with sigma of 0.02
 O16A-C35A \\sim O16A-C33B
 with sigma of 0.02
 O17A-C36A \\sim O16B-C34B
 with sigma of 0.02
 O17A-C37A \\sim O16B-C37A
 with sigma of 0.02
 O17A-K4A \\sim O16B-K4A
 with sigma of 0.02
 C35A-C36A \\sim C33B-C34B
 with sigma of 0.02
 K4B-C36A \\sim K4B-C34B
 with sigma of 0.04
 O16A-C36A \\sim O16A-C34B
 with sigma of 0.04
 O17A-C35A \\sim O16B-C33B
 with sigma of 0.04
 C36A-C37A \\sim C34B-C37A
 with sigma of 0.04
 C36A-K4A \\sim C34B-K4A
 with sigma of 0.04
 K4B-O18A \\sim K4B-O17B
 with sigma of 0.02
 O17A-C37A \\sim O17A-C35B
 with sigma of 0.02
 O18A-C38A \\sim O17B-C36B
 with sigma of 0.02
 O18A-C39A \\sim O17B-C39A
 with sigma of 0.02
 C38A-C37A \\sim C36B-C35B
 with sigma of 0.02
 K4B-C38A \\sim K4B-C36B
 with sigma of 0.04
 O17A-C38A \\sim O17A-C36B
 with sigma of 0.04
 O18A-C37A \\sim O17B-C35B
 with sigma of 0.04
 C38A-C39A \\sim C36B-C39A
 with sigma of 0.04
 K4B-O13A \\sim K4B-O18B
 with sigma of 0.02
 O18A-C39A \\sim O18A-C37B
 with sigma of 0.02
 O13A-C29A \\sim O18B-C29A
 with sigma of 0.02
 O13A-C40A \\sim O18B-C38B
 with sigma of 0.02
 C39A-C40A \\sim C37B-C38B
 with sigma of 0.02
 K4B-C40A \\sim K4B-C38B
 with sigma of 0.04
 O18A-C40A \\sim O18A-C38B
 with sigma of 0.04
 O13A-C39A \\sim O18B-C37B
 with sigma of 0.04
 C29A-C40A \\sim C29A-C38B
 with sigma of 0.04
 K4B-O14A \\sim K4B-O13B
 with sigma of 0.02
 O14A-C31A \\sim O13B-C31A
 with sigma of 0.02
 O14A-K4A \\sim O13B-K4A
 with sigma of 0.02
3. Others
 Fixed Sof: H42C(0.28251) H42D(0.28251) H46C(0.333333) H46D(0.333333)
 H46A(0.333333) H46B(0.333333) H48A(0.6) H48B(0.6) K4B(0.71749) O13A(0.71749)
 O14A(0.71749) O15A(0.71749) O16A(0.71749) O17A(0.71749) O18A(0.71749)
 O19A(0.71749) C29A(0.71749) H29C(0.71749) H29D(0.71749) C30A(0.71749)
 H30A(0.71749) H30B(0.71749) C31A(0.71749) H31A(0.71749) H31B(0.71749)
 C32A(0.71749) H32A(0.71749) H32B(0.71749) C33A(0.71749) H33A(0.71749)
 H33B(0.71749) C34A(0.71749) H34A(0.71749) H34B(0.71749) C35A(0.71749)
 H35A(0.71749) H35B(0.71749) C36A(0.71749) H36A(0.71749) H36B(0.71749)
 C37A(0.71749) H37A(0.71749) H37B(0.71749) C38A(0.71749) H38A(0.71749)
 H38B(0.71749) C39A(0.71749) H39A(0.71749) H39B(0.71749) C40A(0.71749)
 H40A(0.71749) H40B(0.71749) C41A(0.71749) H41A(0.71749) H41B(0.71749)
 C43A(0.71749) H43A(0.71749) H43B(0.71749) C44A(0.71749) H44A(0.71749)
 H44B(0.71749) C47(0.4) H47A(0.4) H47B(0.4) K4A(0.28251) O13B(0.28251)
 O14B(0.28251) O15B(0.28251) O16B(0.28251) O17B(0.28251) O18B(0.28251)
 O19B(0.28251) C23A(0.6) H23C(0.6) H23D(0.6) C29B(0.28251) H29E(0.28251)
 H29F(0.28251) C30B(0.28251) H30C(0.28251) H30D(0.28251) C31B(0.28251)
 H31C(0.28251) H31D(0.28251) C32B(0.28251) H32C(0.28251) H32D(0.28251)
 C33B(0.28251) H33C(0.28251) H33D(0.28251) C34B(0.28251) H34C(0.28251)
 H34D(0.28251) C35B(0.28251) H35C(0.28251) H35D(0.28251) C36B(0.28251)
 H36C(0.28251) H36D(0.28251) C37B(0.28251) H37C(0.28251) H37D(0.28251)
 C38B(0.28251) H38C(0.28251) H38D(0.28251) C39B(0.28251) H39C(0.28251)
 H39D(0.28251) C40B(0.28251) H40C(0.28251) H40D(0.28251) C41B(0.28251)
 H41C(0.28251) H41D(0.28251) C42B(0.28251) H42E(0.28251) H42F(0.28251)
 C44B(0.28251) H44C(0.28251) H44D(0.28251)
 Fixed Uiso: O15B(0.03) C33B(0.03) C38B(0.02)
4.a Riding coordinates:
 C38B(H38C,H38D)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C29(H29A,H29B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), 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), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C42A(H42A,H42B), C42A(H42C,H42D), C45(H45A,H45B), C46(H46C,H46D), C46(H46A,
 H46B), C48(H48A,H48B), C29A(H29C,H29D), C30A(H30A,H30B), C31A(H31A,H31B),
 C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,
 H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,H40B),
 C41A(H41A,H41B), C43A(H43A,H43B), C44A(H44A,H44B), C47(H47A,H47B), C23A(H23C,
 H23D), C29B(H29E,H29F), C30B(H30C,H30D), C31B(H31C,H31D), C32B(H32C,H32D),
 C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,
 H37D), C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42E,H42F),
 C44B(H44C,H44D), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
4.c Boron cage BH refined with riding coordinates:
 B9(H9), B6(H6), C3(H3), C4(H4), B10(H10), C2(H2), B1(H1), B5(H5), B2(H2A),
 C1(H1A), B4(H4A), B3(H3A), B11(H11), B12(H12), B13(H13), B14(H14), B15(H15),
 B16(H16), B19(H19), B20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.6637(2) 0.32464(4) 0.49952(16) 0.0283(2) Uani 1 1 d . . . . .
K2 K 0.80662(12) 0.37632(9) 0.34718(10) 0.0264(5) Uani 1 1 d . . . . .
K3 K 0.52155(12) 0.37518(9) 0.65415(10) 0.0253(5) Uani 1 1 d . . . . .
S1 S 0.63307(15) 0.38506(10) 0.35404(13) 0.0283(6) Uani 1 1 d . . . . .
S2 S 0.74592(14) 0.25950(10) 0.38287(12) 0.0240(6) Uani 1 1 d . . . . .
S3 S 0.58304(14) 0.25862(10) 0.61816(12) 0.0243(6) Uani 1 1 d . . . . .
S4 S 0.69265(15) 0.38583(10) 0.64415(12) 0.0268(6) Uani 1 1 d . . . . .
O1 O 0.8113(4) 0.4005(3) 0.4906(4) 0.0308(18) Uani 1 1 d . . . . .
O2 O 0.7817(4) 0.4860(3) 0.3965(3) 0.0274(16) Uani 1 1 d . . . . .
O3 O 0.7880(5) 0.4665(3) 0.2523(4) 0.0341(19) Uani 1 1 d . . . . .
O4 O 0.8844(5) 0.3914(3) 0.2110(4) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.9337(5) 0.3170(3) 0.3104(4) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.9235(4) 0.3353(3) 0.4546(4) 0.0352(19) Uani 1 1 d . . . . .
O7 O 0.5147(4) 0.4010(3) 0.5106(3) 0.0290(18) Uani 1 1 d . . . . .
O8 O 0.4046(4) 0.3325(3) 0.5477(3) 0.0286(17) Uani 1 1 d . . . . .
O9 O 0.3961(4) 0.3139(3) 0.6950(4) 0.0333(17) Uani 1 1 d . . . . .
O10 O 0.4465(5) 0.3889(3) 0.7915(4) 0.038(2) Uani 1 1 d . . . . .
O11 O 0.5424(4) 0.4650(3) 0.7476(4) 0.0308(18) Uani 1 1 d . . . . .
O12 O 0.5433(4) 0.4860(3) 0.6019(3) 0.0294(17) Uani 1 1 d . . . . .
O20 O 0.0474(7) 0.5042(5) 0.3939(6) 0.103(4) Uiso 1 1 d . . . . .
B9 B 0.6601(7) 0.2292(5) 0.2375(6) 0.024(3) Uani 1 1 d . . . . .
H9 H 0.705833 0.203969 0.222209 0.029 Uiso 1 1 calc R U . . .
B6 B 0.5781(8) 0.3237(6) 0.2152(7) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.570300 0.360890 0.184833 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8091(6) 0.2420(4) 0.7257(5) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.860477 0.221561 0.714038 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7240(6) 0.2698(4) 0.8198(5) 0.029(3) Uani 1 1 d . . . . .
H4 H 0.713433 0.270003 0.876325 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7963(7) 0.4526(4) 0.5133(5) 0.032(3) Uani 1 1 d . . . . .
H5A H 0.842026 0.472688 0.520670 0.038 Uiso 1 1 calc R U . . .
H5B H 0.773065 0.451328 0.558026 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7459(6) 0.4785(4) 0.4579(5) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.702366 0.456322 0.447455 0.034 Uiso 1 1 calc R U . . .
H6B H 0.729603 0.512586 0.475190 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7356(6) 0.5113(4) 0.3442(5) 0.030(3) Uani 1 1 d . . . . .
H29A H 0.720995 0.545978 0.361167 0.036 Uiso 1 1 calc R U . . .
H29B H 0.691189 0.490275 0.333402 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7754(7) 0.5176(4) 0.2804(5) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.746298 0.538965 0.245497 0.043 Uiso 1 1 calc R U . . .
H8B H 0.822313 0.535563 0.292035 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8179(8) 0.4687(5) 0.1864(6) 0.041(3) Uani 1 1 d . . . . .
H9A H 0.864259 0.488264 0.190298 0.049 Uiso 1 1 calc R U . . .
H9B H 0.783766 0.486543 0.151846 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8307(8) 0.4125(4) 0.1633(6) 0.040(3) Uani 1 1 d . . . . .
H10A H 0.785298 0.391976 0.163468 0.048 Uiso 1 1 calc R U . . .
H10B H 0.847296 0.411993 0.115596 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9049(7) 0.3388(5) 0.1931(6) 0.039(3) Uani 1 1 d . . . . .
H11A H 0.921845 0.338548 0.145552 0.047 Uiso 1 1 calc R U . . .
H11B H 0.861952 0.315609 0.193253 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9630(6) 0.3189(5) 0.2430(6) 0.034(3) Uani 1 1 d . . . . .
H12A H 0.978298 0.283620 0.229085 0.041 Uiso 1 1 calc R U . . .
H12B H 1.005738 0.342378 0.244576 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9880(8) 0.3003(5) 0.3638(6) 0.047(3) Uani 1 1 d . . . . .
H13A H 1.024433 0.328281 0.373857 0.057 Uiso 1 1 calc R U . . .
H13B H 1.013384 0.268771 0.348448 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9492(7) 0.2887(5) 0.4265(7) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.907894 0.265034 0.413936 0.053 Uiso 1 1 calc R U . . .
H14B H 0.982588 0.270998 0.461813 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8805(7) 0.3241(4) 0.5129(5) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.910154 0.304846 0.549628 0.039 Uiso 1 1 calc R U . . .
H15B H 0.838048 0.302220 0.497233 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8557(7) 0.3742(4) 0.5409(5) 0.032(3) Uani 1 1 d . . . . .
H16A H 0.828486 0.367619 0.582343 0.038 Uiso 1 1 calc R U . . .
H16B H 0.898383 0.396189 0.555518 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4649(8) 0.3743(4) 0.4591(6) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.489032 0.367976 0.415644 0.046 Uiso 1 1 calc R U . . .
H17B H 0.421138 0.395968 0.447627 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4440(7) 0.3232(4) 0.4908(5) 0.029(2) Uani 1 1 d . . . . .
H18A H 0.414548 0.302319 0.455723 0.035 Uiso 1 1 calc R U . . .
H18B H 0.488369 0.303075 0.505650 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3789(7) 0.2853(4) 0.5766(6) 0.032(3) Uani 1 1 d . . . . .
H19A H 0.420030 0.261080 0.587534 0.038 Uiso 1 1 calc R U . . .
H19B H 0.343619 0.268073 0.542544 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3427(6) 0.2983(5) 0.6425(6) 0.035(3) Uani 1 1 d . . . . .
H20A H 0.307101 0.326869 0.633039 0.042 Uiso 1 1 calc R U . . .
H20B H 0.316384 0.267340 0.658229 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3714(8) 0.3184(5) 0.7622(6) 0.043(3) Uani 1 1 d . . . . .
H21A H 0.354774 0.283877 0.777924 0.052 Uiso 1 1 calc R U . . .
H21B H 0.329712 0.342806 0.761024 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4306(7) 0.3378(5) 0.8113(6) 0.036(3) Uani 1 1 d . . . . .
H22A H 0.415292 0.337422 0.859531 0.043 Uiso 1 1 calc R U . . .
H22B H 0.474094 0.315344 0.809626 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5015(7) 0.4134(5) 0.8373(6) 0.039(3) Uani 1 1 d . . . . .
H23A H 0.546950 0.392756 0.838308 0.046 Uiso 1 1 calc R U . . .
H23B H 0.485501 0.414466 0.885254 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5151(7) 0.4666(5) 0.8134(6) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.469273 0.486932 0.810822 0.047 Uiso 1 1 calc R U . . .
H24B H 0.550507 0.484175 0.847025 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5522(6) 0.5156(4) 0.7209(6) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.581607 0.536898 0.755541 0.042 Uiso 1 1 calc R U . . .
H25B H 0.504432 0.532782 0.711136 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5901(7) 0.5112(5) 0.6553(5) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.603327 0.546446 0.639354 0.044 Uiso 1 1 calc R U . . .
H26B H 0.635301 0.490678 0.664236 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5808(6) 0.4779(4) 0.5399(5) 0.031(3) Uani 1 1 d . . . . .
H27A H 0.624587 0.456164 0.550831 0.038 Uiso 1 1 calc R U . . .
H27B H 0.596379 0.511857 0.521409 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5311(7) 0.4515(4) 0.4877(5) 0.029(3) Uani 1 1 d . . . . .
H28A H 0.485695 0.472027 0.479880 0.035 Uiso 1 1 calc R U . . .
H28B H 0.553905 0.449289 0.442893 0.035 Uiso 1 1 calc R U . . .
C42A C 0.2776(7) 0.4528(4) 0.6944(9) 0.068(4) Uani 1 1 d D . . . .
H42A H 0.282271 0.461950 0.744584 0.081 Uiso 1 1 calc R U . A 1
H42B H 0.246560 0.421405 0.686848 0.081 Uiso 1 1 calc R U . A 1
H42C H 0.309474 0.433536 0.729472 0.081 Uiso 0.2825 1 calc R U P B 2
H42D H 0.239285 0.428368 0.675604 0.081 Uiso 0.2825 1 calc R U P B 2
C45 C 0.0018(11) 0.4587(6) 0.3544(11) 0.117(7) Uani 1 1 d . . . . .
H45A H 0.004529 0.425192 0.380081 0.140 Uiso 1 1 calc R U . . .
H45B H -0.049582 0.468421 0.342003 0.140 Uiso 1 1 calc R U . . .
C46 C 0.0467(15) 0.4592(9) 0.2934(15) 0.152(10) Uani 1 1 d . . . . .
H46C H 0.029814 0.432707 0.258173 0.183 Uiso 0.3333 1 calc R U P C 2
H46D H 0.098754 0.453372 0.307628 0.183 Uiso 0.3333 1 calc R U P C 2
H46A H 0.080039 0.428941 0.299180 0.183 Uiso 0.3333 1 calc R U P D 1
H46B H 0.013177 0.451742 0.251748 0.183 Uiso 0.3333 1 calc R U P D 1
C48 C 0.0674(10) 0.5316(8) 0.3358(10) 0.129(8) Uani 1 1 d . . . . .
H48A H 0.120528 0.527501 0.333817 0.155 Uiso 0.6 1 calc R U P E 2
H48B H 0.058102 0.569127 0.343836 0.155 Uiso 0.6 1 calc R U P E 2
B10 B 0.6667(7) 0.2998(4) 0.2385(5) 0.023(3) Uani 1 1 d . . . . .
H10 H 0.716500 0.320938 0.224008 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6062(7) 0.2677(5) 0.1809(6) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.617341 0.267698 0.124456 0.042 Uiso 1 1 calc R U . . .
B1 B 0.5698(8) 0.2129(5) 0.2144(7) 0.031(3) Uani 1 1 d . . . . .
H1 H 0.555278 0.176341 0.184449 0.038 Uiso 1 1 calc R U . . .
B5 B 0.6022(7) 0.2112(4) 0.2994(6) 0.025(3) Uani 1 1 d . . . . .
H5 H 0.608196 0.172846 0.327277 0.030 Uiso 1 1 calc R U . . .
B8 B 0.6679(8) 0.2630(4) 0.3206(6) 0.026(3) Uani 1 1 d . . . . .
B2 B 0.5195(8) 0.2714(5) 0.2008(6) 0.038(3) Uani 1 1 d . . . . .
H2A H 0.471414 0.273706 0.161646 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5217(6) 0.2384(4) 0.2762(5) 0.029(3) Uani 1 1 d . . . . .
H1A H 0.471534 0.217132 0.289420 0.035 Uiso 1 1 calc R U . . .
B4 B 0.5734(6) 0.2679(4) 0.3424(5) 0.018(2) Uani 1 1 d . . . . .
H4A H 0.560935 0.267527 0.398431 0.022 Uiso 1 1 calc R U . . .
B7 B 0.6117(7) 0.3260(5) 0.3072(6) 0.032(3) Uani 1 1 d . . . . .
B3 B 0.5205(7) 0.3049(6) 0.2787(7) 0.035(3) Uani 1 1 d . . . . .
H3A H 0.472740 0.328854 0.291966 0.042 Uiso 1 1 calc R U . . .
B11 B 0.7617(8) 0.2157(6) 0.7893(6) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.777113 0.179886 0.820365 0.041 Uiso 1 1 calc R U . . .
B12 B 0.8121(7) 0.2752(5) 0.8012(6) 0.031(3) Uani 1 1 d . . . . .
H12 H 0.860275 0.278601 0.840141 0.038 Uiso 1 1 calc R U . . .
B13 B 0.8077(7) 0.3080(4) 0.7192(5) 0.022(3) Uani 1 1 d . . . . .
H13 H 0.854134 0.332290 0.703351 0.027 Uiso 1 1 calc R U . . .
B14 B 0.7548(7) 0.2695(5) 0.6576(7) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.767261 0.268587 0.601510 0.036 Uiso 1 1 calc R U . . .
B15 B 0.7260(7) 0.2117(5) 0.6985(6) 0.028(3) Uani 1 1 d . . . . .
H15 H 0.719402 0.173603 0.670103 0.034 Uiso 1 1 calc R U . . .
B16 B 0.7498(7) 0.3274(5) 0.7841(6) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.756332 0.365361 0.812905 0.031 Uiso 1 1 calc R U . . .
B17 B 0.7145(6) 0.3262(4) 0.6945(5) 0.020(2) Uani 1 1 d . . . . .
B18 B 0.6617(7) 0.2645(4) 0.6801(6) 0.021(2) Uani 1 1 d . . . . .
B19 B 0.6692(8) 0.2322(5) 0.7649(7) 0.029(3) Uiso 1 1 d . . . . .
H19 H 0.623439 0.207725 0.781710 0.035 Uiso 1 1 calc R U . . .
B20 B 0.6639(7) 0.2990(5) 0.7608(6) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.612937 0.318747 0.775172 0.035 Uiso 1 1 calc R U . . .
K4B K 0.1695(2) 0.50281(15) 0.48050(19) 0.0339(7) Uani 0.7175 1 d . . P F 1
O13A O 0.2502(7) 0.4175(4) 0.4300(5) 0.043(3) Uani 0.7175 1 d D . P F 1
O14A O 0.1280(7) 0.3982(5) 0.5025(6) 0.071(4) Uani 0.7175 1 d D . P F 1
O15A O 0.0668(6) 0.4843(5) 0.5796(5) 0.049(3) Uani 0.7175 1 d . . P F 1
O16A O 0.1028(8) 0.5869(6) 0.5361(7) 0.041(4) Uani 0.7175 1 d D . P F 1
O17A O 0.2192(8) 0.6007(5) 0.4577(6) 0.027(3) Uani 0.7175 1 d D . P F 1
O18A O 0.2719(8) 0.5196(5) 0.3809(6) 0.049(2) Uiso 0.7175 1 d D . P F 1
O19A O 0.2791(4) 0.4964(3) 0.5802(4) 0.0439(19) Uani 0.7175 1 d D . P F 1
C29A C 0.2215(7) 0.3692(5) 0.4356(6) 0.036(3) Uiso 0.7175 1 d . . P F 1
H29C H 0.260422 0.342882 0.432775 0.043 Uiso 0.7175 1 calc R U P F 1
H29D H 0.184866 0.363253 0.395997 0.043 Uiso 0.7175 1 calc R U P F 1
C30A C 0.1872(9) 0.3620(7) 0.5010(8) 0.056(4) Uiso 0.7175 1 d D . P F 1
H30A H 0.169046 0.325800 0.504201 0.067 Uiso 0.7175 1 calc R U P F 1
H30B H 0.223056 0.368410 0.541181 0.067 Uiso 0.7175 1 calc R U P F 1
C31A C 0.0855(9) 0.3961(8) 0.5646(9) 0.045(4) Uiso 0.7175 1 d . . P F 1
H31A H 0.119400 0.398220 0.606998 0.054 Uiso 0.7175 1 calc R U P F 1
H31B H 0.060383 0.361937 0.565293 0.054 Uiso 0.7175 1 calc R U P F 1
C32A C 0.0308(12) 0.4382(9) 0.5671(10) 0.071(7) Uani 0.7175 1 d . . P F 1
H32A H 0.000707 0.440046 0.522210 0.085 Uiso 0.7175 1 calc R U P F 1
H32B H -0.001648 0.431079 0.604663 0.085 Uiso 0.7175 1 calc R U P F 1
C33A C 0.0167(5) 0.5283(3) 0.5799(5) 0.0301(18) Uiso 0.7175 1 d . . P F 1
H33A H -0.011229 0.531248 0.533977 0.036 Uiso 0.7175 1 calc R U P F 1
H33B H -0.018131 0.522881 0.615905 0.036 Uiso 0.7175 1 calc R U P F 1
C34A C 0.0579(11) 0.5757(8) 0.5947(9) 0.057(6) Uani 0.7175 1 d D . P F 1
H34A H 0.089560 0.571363 0.638347 0.069 Uiso 0.7175 1 calc R U P F 1
H34B H 0.024354 0.605168 0.601094 0.069 Uiso 0.7175 1 calc R U P F 1
C35A C 0.1502(10) 0.6304(7) 0.5475(9) 0.038(4) Uani 0.7175 1 d D . P F 1
H35A H 0.191618 0.621272 0.581138 0.045 Uiso 0.7175 1 calc R U P F 1
H35B H 0.123863 0.660308 0.566441 0.045 Uiso 0.7175 1 calc R U P F 1
C36A C 0.1764(9) 0.6441(6) 0.4784(11) 0.040(4) Uani 0.7175 1 d D . P F 1
H36A H 0.134736 0.650137 0.443697 0.048 Uiso 0.7175 1 calc R U P F 1
H36B H 0.206299 0.676261 0.482184 0.048 Uiso 0.7175 1 calc R U P F 1
C37A C 0.2540(9) 0.6114(6) 0.3961(7) 0.035(4) Uani 0.7175 1 d D . P F 1
H37A H 0.280433 0.645033 0.400620 0.042 Uiso 0.7175 1 calc R U P F 1
H37B H 0.217574 0.613702 0.355518 0.042 Uiso 0.7175 1 calc R U P F 1
C38A C 0.3058(8) 0.5677(5) 0.3862(8) 0.033(2) Uani 0.7175 1 d D . P F 1
H38A H 0.330957 0.574133 0.343417 0.040 Uiso 0.7175 1 calc R U P F 1
H38B H 0.343117 0.567061 0.426179 0.040 Uiso 0.7175 1 calc R U P F 1
C39A C 0.3192(9) 0.4792(5) 0.3724(10) 0.044(4) Uani 0.7175 1 d D . P F 1
H39A H 0.355895 0.477801 0.412818 0.053 Uiso 0.7175 1 calc R U P F 1
H39B H 0.345009 0.485094 0.329839 0.053 Uiso 0.7175 1 calc R U P F 1
C40A C 0.2787(9) 0.4286(5) 0.3663(7) 0.033(4) Uani 0.7175 1 d D . P F 1
H40A H 0.238794 0.431060 0.328891 0.040 Uiso 0.7175 1 calc R U P F 1
H40B H 0.311867 0.400190 0.354139 0.040 Uiso 0.7175 1 calc R U P F 1
C41A C 0.2499(6) 0.5003(4) 0.6466(5) 0.034(2) Uiso 0.7175 1 d D . P F 1
H41A H 0.196106 0.500049 0.640478 0.041 Uiso 0.7175 1 calc R U P F 1
H41B H 0.265441 0.533661 0.669292 0.041 Uiso 0.7175 1 calc R U P F 1
C43A C 0.3532(6) 0.4463(4) 0.6636(5) 0.034(2) Uani 0.7175 1 d . . P F 1
H43A H 0.390192 0.468843 0.688798 0.041 Uiso 0.7175 1 calc R U P F 1
H43B H 0.369814 0.409581 0.667127 0.041 Uiso 0.7175 1 calc R U P F 1
C44A C 0.3404(4) 0.4632(3) 0.5865(4) 0.0195(15) Uani 0.7175 1 d D . P F 1
H44A H 0.383677 0.481844 0.571867 0.023 Uiso 0.7175 1 calc R U P F 1
H44B H 0.331888 0.432101 0.556387 0.023 Uiso 0.7175 1 calc R U P F 1
C47 C 0.0900(11) 0.5030(7) 0.2758(9) 0.036(4) Uiso 0.4 1 d . . P F 1
H47A H 0.073807 0.519288 0.230550 0.044 Uiso 0.4 1 calc R U P F 1
H47B H 0.142803 0.495494 0.278506 0.044 Uiso 0.4 1 calc R U P F 1
K4A K 0.1591(4) 0.5036(3) 0.5239(4) 0.0203(14) Uiso 0.2825 1 d D . P F 2
O13B O 0.2066(10) 0.4032(8) 0.4952(10) 0.019(4) Uiso 0.2825 1 d D . P F 2
O14B O 0.0797(18) 0.4219(13) 0.5697(14) 0.039(7) Uiso 0.2825 1 d D . P F 2
O15B O 0.0607(14) 0.5212(8) 0.6263(13) 0.030 Uiso 0.2825 1 d D U P F 2
O16B O 0.116(2) 0.6010(17) 0.5479(17) 0.031(9) Uiso 0.2825 1 d D . P F 2
O17B O 0.234(2) 0.5867(15) 0.4648(18) 0.036(10) Uiso 0.2825 1 d D . P F 2
O18B O 0.2618(15) 0.4853(9) 0.4255(13) 0.036(6) Uiso 0.2825 1 d D . P F 2
O19B O 0.2774(7) 0.5091(5) 0.6207(8) 0.005(3) Uiso 0.2825 1 d D . P F 2
C23A C 0.0318(14) 0.5177(9) 0.2650(11) 0.102(6) Uiso 0.6 1 d . . P F 2
H23C H 0.059638 0.527816 0.225124 0.122 Uiso 0.6 1 calc R U P F 2
H23D H -0.020125 0.527425 0.257353 0.122 Uiso 0.6 1 calc R U P F 2
C29B C 0.1524(13) 0.3643(9) 0.4974(10) 0.013(5) Uiso 0.2825 1 d D . P F 2
H29E H 0.173046 0.329051 0.491403 0.015 Uiso 0.2825 1 calc R U P F 2
H29F H 0.112472 0.370181 0.460826 0.015 Uiso 0.2825 1 calc R U P F 2
C30B C 0.1257(14) 0.3709(9) 0.5708(10) 0.021(6) Uiso 0.2825 1 d D . P F 2
H30C H 0.167596 0.373544 0.606094 0.026 Uiso 0.2825 1 calc R U P F 2
H30D H 0.095742 0.340536 0.582459 0.026 Uiso 0.2825 1 calc R U P F 2
C31B C 0.046(3) 0.4255(15) 0.632(2) 0.048(12) Uiso 0.2825 1 d D . P F 2
H31C H 0.081811 0.422324 0.672739 0.058 Uiso 0.2825 1 calc R U P F 2
H31D H 0.008977 0.397520 0.634788 0.058 Uiso 0.2825 1 calc R U P F 2
C32B C 0.0098(15) 0.4785(9) 0.6314(15) 0.015(6) Uiso 0.2825 1 d D . P F 2
H32C H -0.027345 0.480220 0.591380 0.018 Uiso 0.2825 1 calc R U P F 2
H32D H -0.015464 0.482649 0.674605 0.018 Uiso 0.2825 1 calc R U P F 2
C33B C 0.0224(19) 0.5701(12) 0.615(2) 0.030 Uiso 0.2825 1 d D U P F 2
H33C H -0.006858 0.578061 0.654933 0.036 Uiso 0.2825 1 calc R U P F 2
H33D H -0.010103 0.569002 0.571841 0.036 Uiso 0.2825 1 calc R U P F 2
C34B C 0.082(2) 0.6103(14) 0.6099(17) 0.025(8) Uiso 0.2825 1 d D . P F 2
H34C H 0.061296 0.645936 0.609206 0.030 Uiso 0.2825 1 calc R U P F 2
H34D H 0.118260 0.607427 0.650574 0.030 Uiso 0.2825 1 calc R U P F 2
C35B C 0.151(2) 0.6451(14) 0.517(2) 0.028(10) Uiso 0.2825 1 d D . P F 2
H35C H 0.189377 0.659296 0.550663 0.034 Uiso 0.2825 1 calc R U P F 2
H35D H 0.114996 0.673010 0.505595 0.034 Uiso 0.2825 1 calc R U P F 2
C36B C 0.185(3) 0.628(2) 0.451(2) 0.039(11) Uiso 0.2825 1 d D . P F 2
H36C H 0.145945 0.616518 0.415511 0.047 Uiso 0.2825 1 calc R U P F 2
H36D H 0.210552 0.657728 0.431100 0.047 Uiso 0.2825 1 calc R U P F 2
C37B C 0.269(2) 0.5758(11) 0.4047(15) 0.021(7) Uiso 0.2825 1 d D . P F 2
H37C H 0.320468 0.584756 0.414938 0.025 Uiso 0.2825 1 calc R U P F 2
H37D H 0.248919 0.600531 0.368367 0.025 Uiso 0.2825 1 calc R U P F 2
C38B C 0.266(2) 0.5214(11) 0.3713(17) 0.020 Uiso 0.2825 1 d D U P F 2
H38C H 0.225159 0.516799 0.337108 0.024 Uiso 0.2825 1 d R U P F 2
H38D H 0.311039 0.515579 0.349318 0.024 Uiso 0.2825 1 d R U P F 2
C39B C 0.3001(18) 0.4370(10) 0.4378(18) 0.027(7) Uiso 0.2825 1 d D . P F 2
H39C H 0.329463 0.439161 0.483042 0.033 Uiso 0.2825 1 calc R U P F 2
H39D H 0.334066 0.432038 0.400889 0.033 Uiso 0.2825 1 calc R U P F 2
C40B C 0.250(3) 0.389(2) 0.439(4) 0.10(2) Uiso 0.2825 1 d D . P F 2
H40C H 0.219266 0.385339 0.394144 0.116 Uiso 0.2825 1 calc R U P F 2
H40D H 0.277224 0.356513 0.448723 0.116 Uiso 0.2825 1 calc R U P F 2
C41B C 0.2603(14) 0.5408(9) 0.6761(12) 0.017(5) Uiso 0.2825 1 d D . P F 2
H41C H 0.219892 0.564718 0.661071 0.020 Uiso 0.2825 1 calc R U P F 2
H41D H 0.302993 0.561964 0.693018 0.020 Uiso 0.2825 1 calc R U P F 2
C42B C 0.237(4) 0.504(3) 0.735(3) 0.20(4) Uiso 0.2825 1 d D . P F 2
H42E H 0.184229 0.499871 0.736210 0.244 Uiso 0.2825 1 calc R U P F 2
H42F H 0.260857 0.511969 0.781618 0.244 Uiso 0.2825 1 calc R U P F 2
C44B C 0.3107(11) 0.4655(7) 0.6508(9) 0.004(4) Uiso 0.2825 1 d D . P F 2
H44C H 0.312645 0.437219 0.615842 0.004 Uiso 0.2825 1 calc R U P F 2
H44D H 0.360933 0.473933 0.669106 0.004 Uiso 0.2825 1 calc R U P F 2
O21 O 0.4379(5) 0.6348(3) 0.4933(4) 0.051(2) Uiso 1 1 d . . . . .
C49 C 0.4635(8) 0.5992(6) 0.5454(7) 0.048(3) Uiso 1 1 d . . . . .
H49A H 0.514198 0.607878 0.562187 0.058 Uiso 1 1 calc R U . . .
H49B H 0.462777 0.563314 0.526223 0.058 Uiso 1 1 calc R U . . .
C50 C 0.4151(9) 0.6024(6) 0.6050(7) 0.054(4) Uiso 1 1 d . . . . .
H50A H 0.394240 0.567790 0.614893 0.065 Uiso 1 1 calc R U . . .
H50B H 0.442176 0.615680 0.647853 0.065 Uiso 1 1 calc R U . . .
C51 C 0.3568(9) 0.6399(6) 0.5791(8) 0.057(4) Uiso 1 1 d . . . . .
H51A H 0.342376 0.662441 0.617490 0.068 Uiso 1 1 calc R U . . .
H51B H 0.313431 0.620966 0.558785 0.068 Uiso 1 1 calc R U . . .
C52 C 0.3905(8) 0.6723(5) 0.5238(7) 0.045(3) Uiso 1 1 d . . . . .
H52A H 0.352899 0.685566 0.488593 0.054 Uiso 1 1 calc R U . . .
H52B H 0.418418 0.702114 0.544808 0.054 Uiso 1 1 calc R U . . .
O22 O 0.6660(9) 0.72243(14) 0.5008(7) 0.0609(12) Uani 1 1 d . . . . .
C53 C 0.6082(8) 0.6901(4) 0.4667(7) 0.043(3) Uani 1 1 d . . . . .
H53A H 0.596067 0.701580 0.418005 0.052 Uiso 1 1 calc R U . . .
H53B H 0.563747 0.691544 0.492323 0.052 Uiso 1 1 calc R U . . .
C54 C 0.6405(6) 0.6354(4) 0.4689(5) 0.030(3) Uani 1 1 d . . . . .
H54A H 0.602285 0.608428 0.471168 0.036 Uiso 1 1 calc R U . . .
H54B H 0.668222 0.628654 0.427782 0.036 Uiso 1 1 calc R U . . .
C55 C 0.6902(7) 0.6366(5) 0.5355(6) 0.037(3) Uani 1 1 d . . . . .
H55A H 0.662740 0.631452 0.577200 0.045 Uiso 1 1 calc R U . . .
H55B H 0.729014 0.609966 0.535053 0.045 Uiso 1 1 calc R U . . .
C56 C 0.7200(7) 0.6905(5) 0.5326(7) 0.044(3) Uani 1 1 d . . . . .
H56A H 0.734444 0.703249 0.580267 0.053 Uiso 1 1 calc R U . . .
H56B H 0.763359 0.690812 0.505389 0.053 Uiso 1 1 calc R U . . .
O23 O 0.8915(5) 0.6344(4) 0.5085(4) 0.046(2) Uani 1 1 d . . . . .
C57 C 0.8609(7) 0.6034(5) 0.4524(6) 0.041(3) Uani 1 1 d . . . . .
H57A H 0.813262 0.617750 0.434562 0.049 Uiso 1 1 calc R U . . .
H57B H 0.853555 0.567139 0.468466 0.049 Uiso 1 1 calc R U . . .
C58 C 0.9124(7) 0.6039(5) 0.3963(6) 0.041(3) Uani 1 1 d . . . . .
H58A H 0.930038 0.568163 0.387367 0.049 Uiso 1 1 calc R U . . .
H58B H 0.888570 0.618130 0.352442 0.049 Uiso 1 1 calc R U . . .
C59 C 0.9731(7) 0.6379(5) 0.4231(6) 0.043(3) Uani 1 1 d . . . . .
H59A H 1.015196 0.617004 0.442423 0.051 Uiso 1 1 calc R U . . .
H59B H 0.988934 0.661234 0.386174 0.051 Uiso 1 1 calc R U . . .
C60 C 0.9404(8) 0.6677(4) 0.4782(6) 0.041(3) Uani 1 1 d . . . . .
H60A H 0.978598 0.679552 0.513763 0.049 Uiso 1 1 calc R U . . .
H60B H 0.914651 0.698752 0.458052 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K2 4.302(4) . ?
K1 K3 4.315(4) . ?
K1 S1 3.208(4) . ?
K1 S2 3.264(4) . ?
K1 S3 3.288(4) . ?
K1 S4 3.200(4) . ?
K1 O1 3.362(9) . ?
K1 O7 3.393(9) . ?
K2 S1 3.223(4) . ?
K2 S2 3.285(3) . ?
K2 O1 2.821(7) . ?
K2 O2 3.011(7) . ?
K2 O3 2.945(7) . ?
K2 O4 3.107(8) . ?
K2 O5 2.926(8) . ?
K2 O6 3.053(8) . ?
K3 S3 3.286(3) . ?
K3 S4 3.190(4) . ?
K3 O7 2.832(7) . ?
K3 O8 3.058(8) . ?
K3 O9 2.955(8) . ?
K3 O10 3.097(8) . ?
K3 O11 2.925(7) . ?
K3 O12 3.048(7) . ?
S1 B7 1.789(14) . ?
S2 B8 1.801(14) . ?
S3 B18 1.809(12) . ?
S4 B17 1.837(10) . ?
O1 C5 1.437(12) . ?
O1 C16 1.391(13) . ?
O2 C6 1.411(12) . ?
O2 C29 1.421(12) . ?
O3 C8 1.442(12) . ?
O3 C9 1.423(13) . ?
O4 C10 1.404(15) . ?
O4 C11 1.449(14) . ?
O5 C12 1.444(13) . ?
O5 C13 1.442(15) . ?
O6 C14 1.407(15) . ?
O6 C15 1.452(13) . ?
O7 C17 1.467(14) . ?
O7 C28 1.407(12) . ?
O8 C18 1.381(13) . ?
O8 C19 1.426(13) . ?
O9 C20 1.411(14) . ?
O9 C21 1.408(13) . ?
O10 C22 1.400(13) . ?
O10 C23 1.435(14) . ?
O11 C24 1.400(13) . ?
O11 C25 1.410(13) . ?
O12 C26 1.440(14) . ?
O12 C27 1.439(12) . ?
O20 C45 1.60(2) . ?
O20 C48 1.39(2) . ?
O20 K4B 2.694(13) . ?
O20 K4A 3.113(14) . ?
B9 H9 1.1200 . ?
B9 B10 1.812(16) . ?
B9 C2 1.724(18) . ?
B9 B1 1.742(18) . ?
B9 B5 1.725(17) . ?
B9 B8 1.814(17) . ?
B6 H6 1.1200 . ?
B6 B10 1.770(18) . ?
B6 C2 1.680(18) . ?
B6 B2 1.73(2) . ?
B6 B7 1.827(18) . ?
B6 B3 1.748(19) . ?
C3 H3 1.1200 . ?
C3 B11 1.698(18) . ?
C3 B12 1.681(15) . ?
C3 B13 1.695(14) . ?
C3 B14 1.735(17) . ?
C3 B15 1.761(17) . ?
C4 H4 1.1200 . ?
C4 B11 1.676(17) . ?
C4 B12 1.697(18) . ?
C4 B16 1.710(17) . ?
C4 B19 1.702(17) . ?
C4 B20 1.696(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C8 1.488(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.472(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.481(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.478(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.507(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.515(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.473(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.467(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.495(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.470(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C41A 1.586(17) . ?
C42A C43A 1.567(17) . ?
C42A C42B 1.71(7) . ?
C42A C44B 1.12(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.49(3) . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.43(3) . ?
C46 C23A 1.61(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 K4B 3.32(2) . ?
C48 C47 1.45(2) . ?
C48 C23A 1.51(3) . ?
B10 H10 1.1200 . ?
B10 C2 1.720(15) . ?
B10 B8 1.837(16) . ?
B10 B7 1.852(17) . ?
C2 H2 1.1200 . ?
C2 B1 1.704(18) . ?
C2 B2 1.677(19) . ?
B1 H1 1.1200 . ?
B1 B5 1.696(18) . ?
B1 B2 1.77(2) . ?
B1 C1 1.670(17) . ?
B5 H5 1.1200 . ?
B5 B8 1.822(17) . ?
B5 C1 1.668(18) . ?
B5 B4 1.773(17) . ?
B8 B4 1.828(18) . ?
B8 B7 1.923(17) . ?
B2 H2A 1.1200 . ?
B2 C1 1.676(17) . ?
B2 B3 1.724(18) . ?
C1 H1A 1.1200 . ?
C1 B4 1.707(15) . ?
C1 B3 1.704(18) . ?
B4 H4A 1.1200 . ?
B4 B7 1.800(16) . ?
B4 B3 1.777(16) . ?
B7 B3 1.810(19) . ?
B3 H3A 1.1200 . ?
B11 H11 1.1200 . ?
B11 B12 1.79(2) . ?
B11 B15 1.819(17) . ?
B11 B19 1.78(2) . ?
B12 H12 1.1200 . ?
B12 B13 1.782(17) . ?
B12 B16 1.777(18) . ?
B13 H13 1.1200 . ?
B13 B14 1.775(18) . ?
B13 B16 1.777(16) . ?
B13 B17 1.810(16) . ?
B14 H14 1.1200 . ?
B14 B15 1.777(18) . ?
B14 B17 1.803(16) . ?
B14 B18 1.809(18) . ?
B15 H15 1.1200 . ?
B15 B18 1.815(17) . ?
B15 B19 1.792(19) . ?
B16 H16 1.1200 . ?
B16 B17 1.792(16) . ?
B16 B20 1.769(18) . ?
B17 B18 1.865(17) . ?
B17 B20 1.779(16) . ?
B18 B19 1.824(17) . ?
B18 B20 1.785(16) . ?
B19 H19 1.1200 . ?
B19 B20 1.715(18) . ?
B20 H20 1.1200 . ?
K4B O13A 2.856(12) . ?
K4B O14A 2.827(13) . ?
K4B O15A 2.832(12) . ?
K4B O16A 2.738(16) . ?
K4B O17A 2.717(13) . ?
K4B O18A 2.827(15) . ?
K4B O19A 2.680(8) . ?
K4B C41A 3.416(11) . ?
O13A C29A 1.354(17) . ?
O13A C40A 1.400(12) . ?
O14A C30A 1.435(9) . ?
O14A C31A 1.48(2) . ?
O15A C32A 1.367(18) . ?
O15A C33A 1.460(15) . ?
O16A C34A 1.480(19) . ?
O16A C35A 1.42(2) . ?
O17A C36A 1.436(17) . ?
O17A C37A 1.419(17) . ?
O18A C38A 1.381(17) . ?
O18A C39A 1.371(18) . ?
O19A C41A 1.430(12) . ?
O19A C44A 1.412(10) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.463(17) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.48(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.45(2) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.49(2) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.495(16) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.497(17) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.544(12) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
K4A O13B 2.78(2) . ?
K4A O14B 2.74(3) . ?
K4A O15B 2.82(3) . ?
K4A O16B 2.67(4) . ?
K4A O17B 2.82(4) . ?
K4A O18B 2.82(3) . ?
K4A O19B 2.759(15) . ?
K4A C36B 3.53(5) . ?
K4A C41B 3.48(2) . ?
O13B C29B 1.41(2) . ?
O13B C40B 1.44(7) . ?
O14B C30B 1.56(4) . ?
O14B C31B 1.40(3) . ?
O15B C32B 1.45(2) . ?
O15B C33B 1.44(3) . ?
O16B C34B 1.41(3) . ?
O16B C35B 1.45(3) . ?
O17B C36B 1.40(4) . ?
O17B C37B 1.39(3) . ?
O18B C38B 1.40(3) . ?
O18B C39B 1.44(2) . ?
O19B C41B 1.39(2) . ?
O19B C44B 1.38(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C29B C30B 1.540(10) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.51(3) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.52(3) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.53(3) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.53(3) . ?
C38B H38C 0.9701 . ?
C38B H38D 0.9700 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.541(10) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.56(4) . ?
C42B H42E 0.9900 . ?
C42B H42F 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
O21 C49 1.410(16) . ?
O21 C52 1.453(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.51(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.50(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.519(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O22 C53 1.464(18) . ?
O22 C56 1.392(18) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.523(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.515(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.488(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O23 C57 1.421(13) . ?
O23 C60 1.400(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.493(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.479(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.473(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 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
K2 K1 K3 144.63(3) . . ?
S1 K1 K2 48.17(7) . . ?
S1 K1 K3 112.44(9) . . ?
S1 K1 S2 72.93(9) . . ?
S1 K1 S3 142.66(14) . . ?
S1 K1 O1 76.37(14) . . ?
S1 K1 O7 71.88(13) . . ?
S2 K1 K2 49.15(7) . . ?
S2 K1 K3 165.36(8) . . ?
S2 K1 S3 118.33(4) . . ?
S2 K1 O1 80.63(15) . . ?
S2 K1 O7 139.49(16) . . ?
S3 K1 K2 164.98(9) . . ?
S3 K1 K3 48.95(7) . . ?
S3 K1 O1 138.20(16) . . ?
S3 K1 O7 80.79(15) . . ?
S4 K1 K2 111.82(9) . . ?
S4 K1 K3 47.43(7) . . ?
S4 K1 S1 121.86(4) . . ?
S4 K1 S2 142.41(14) . . ?
S4 K1 S3 72.69(9) . . ?
S4 K1 O1 71.39(14) . . ?
S4 K1 O7 75.19(14) . . ?
O1 K1 K2 40.93(13) . . ?
O1 K1 K3 113.65(14) . . ?
O1 K1 O7 109.52(7) . . ?
O7 K1 K2 114.11(13) . . ?
O7 K1 K3 40.97(12) . . ?
S1 K2 K1 47.86(7) . . ?
S1 K2 S2 72.45(8) . . ?
S2 K2 K1 48.72(6) . . ?
O1 K2 K1 51.34(17) . . ?
O1 K2 S1 84.21(18) . . ?
O1 K2 S2 88.88(17) . . ?
O1 K2 O2 58.7(2) . . ?
O1 K2 O3 115.3(2) . . ?
O1 K2 O4 144.6(2) . . ?
O1 K2 O5 112.7(2) . . ?
O1 K2 O6 56.5(2) . . ?
O2 K2 K1 87.44(14) . . ?
O2 K2 S1 75.26(15) . . ?
O2 K2 S2 136.08(16) . . ?
O2 K2 O4 104.0(2) . . ?
O2 K2 O6 103.0(2) . . ?
O3 K2 K1 127.94(17) . . ?
O3 K2 S1 84.43(18) . . ?
O3 K2 S2 144.86(18) . . ?
O3 K2 O2 56.70(19) . . ?
O3 K2 O4 54.5(2) . . ?
O3 K2 O6 136.9(2) . . ?
O4 K2 K1 163.87(18) . . ?
O4 K2 S1 123.51(19) . . ?
O4 K2 S2 118.49(17) . . ?
O5 K2 K1 123.43(17) . . ?
O5 K2 S1 149.7(2) . . ?
O5 K2 S2 82.59(18) . . ?
O5 K2 O2 134.8(2) . . ?
O5 K2 O3 108.3(2) . . ?
O5 K2 O4 55.2(2) . . ?
O5 K2 O6 56.5(2) . . ?
O6 K2 K1 82.62(16) . . ?
O6 K2 S1 130.32(17) . . ?
O6 K2 S2 77.27(16) . . ?
O6 K2 O4 105.4(2) . . ?
S3 K3 K1 48.99(6) . . ?
S4 K3 K1 47.63(7) . . ?
S4 K3 S3 72.85(8) . . ?
O7 K3 K1 51.75(17) . . ?
O7 K3 S3 89.78(16) . . ?
O7 K3 S4 83.65(18) . . ?
O7 K3 O8 57.0(2) . . ?
O7 K3 O9 114.1(2) . . ?
O7 K3 O10 144.7(2) . . ?
O7 K3 O11 114.1(2) . . ?
O7 K3 O12 57.2(2) . . ?
O8 K3 K1 82.34(15) . . ?
O8 K3 S3 76.79(15) . . ?
O8 K3 S4 129.80(16) . . ?
O8 K3 O10 105.8(2) . . ?
O9 K3 K1 123.75(16) . . ?
O9 K3 S3 82.21(17) . . ?
O9 K3 S4 149.50(18) . . ?
O9 K3 O8 57.4(2) . . ?
O9 K3 O10 54.6(2) . . ?
O9 K3 O12 135.1(2) . . ?
O10 K3 K1 163.41(17) . . ?
O10 K3 S3 117.88(17) . . ?
O10 K3 S4 123.56(18) . . ?
O11 K3 K1 126.97(17) . . ?
O11 K3 S3 144.33(17) . . ?
O11 K3 S4 83.50(17) . . ?
O11 K3 O8 138.1(2) . . ?
O11 K3 O9 108.8(2) . . ?
O11 K3 O10 55.5(2) . . ?
O11 K3 O12 57.08(19) . . ?
O12 K3 K1 87.06(14) . . ?
O12 K3 S3 136.01(16) . . ?
O12 K3 S4 75.14(16) . . ?
O12 K3 O8 102.5(2) . . ?
O12 K3 O10 104.8(2) . . ?
K1 S1 K2 83.98(10) . . ?
B7 S1 K1 92.8(4) . . ?
B7 S1 K2 95.8(4) . . ?
K1 S2 K2 82.13(8) . . ?
B8 S2 K1 92.3(4) . . ?
B8 S2 K2 94.8(4) . . ?
K3 S3 K1 82.06(8) . . ?
B18 S3 K1 91.8(4) . . ?
B18 S3 K3 93.3(4) . . ?
K3 S4 K1 84.95(10) . . ?
B17 S4 K1 93.8(3) . . ?
B17 S4 K3 94.2(4) . . ?
K2 O1 K1 87.7(2) . . ?
C5 O1 K1 110.0(6) . . ?
C5 O1 K2 120.7(6) . . ?
C16 O1 K1 96.9(6) . . ?
C16 O1 K2 123.0(6) . . ?
C16 O1 C5 110.7(8) . . ?
C6 O2 K2 103.3(5) . . ?
C6 O2 C29 111.1(8) . . ?
C29 O2 K2 107.5(5) . . ?
C8 O3 K2 119.6(5) . . ?
C9 O3 K2 123.3(7) . . ?
C9 O3 C8 112.5(8) . . ?
C10 O4 K2 104.5(7) . . ?
C10 O4 C11 112.7(8) . . ?
C11 O4 K2 103.4(6) . . ?
C12 O5 K2 124.3(6) . . ?
C13 O5 K2 120.5(6) . . ?
C13 O5 C12 111.1(9) . . ?
C14 O6 K2 105.9(7) . . ?
C14 O6 C15 110.6(8) . . ?
C15 O6 K2 101.0(6) . . ?
K3 O7 K1 87.28(19) . . ?
C17 O7 K1 99.0(6) . . ?
C17 O7 K3 121.8(6) . . ?
C28 O7 K1 108.4(6) . . ?
C28 O7 K3 121.7(6) . . ?
C28 O7 C17 110.9(8) . . ?
C18 O8 K3 101.7(6) . . ?
C18 O8 C19 112.0(8) . . ?
C19 O8 K3 106.3(6) . . ?
C20 O9 K3 118.5(6) . . ?
C21 O9 K3 121.2(7) . . ?
C21 O9 C20 115.0(9) . . ?
C22 O10 K3 104.1(6) . . ?
C22 O10 C23 113.2(8) . . ?
C23 O10 K3 103.4(7) . . ?
C24 O11 K3 122.7(7) . . ?
C24 O11 C25 111.5(8) . . ?
C25 O11 K3 120.8(5) . . ?
C26 O12 K3 105.6(6) . . ?
C27 O12 K3 102.9(6) . . ?
C27 O12 C26 110.8(8) . . ?
C45 O20 K4B 132.0(10) . . ?
C45 O20 K4A 132.1(9) . . ?
C48 O20 C45 98.5(12) . . ?
C48 O20 K4B 104.0(10) . . ?
C48 O20 K4A 116.5(10) . . ?
B10 B9 H9 121.8 . . ?
B10 B9 B8 60.9(6) . . ?
C2 B9 H9 125.0 . . ?
C2 B9 B10 58.2(6) . . ?
C2 B9 B1 58.9(7) . . ?
C2 B9 B5 103.3(9) . . ?
C2 B9 B8 106.6(8) . . ?
B1 B9 H9 121.4 . . ?
B1 B9 B10 107.7(9) . . ?
B1 B9 B8 110.2(9) . . ?
B5 B9 H9 123.2 . . ?
B5 B9 B10 107.7(8) . . ?
B5 B9 B1 58.6(7) . . ?
B5 B9 B8 61.9(7) . . ?
B8 B9 H9 119.8 . . ?
B10 B6 H6 120.3 . . ?
B10 B6 B7 62.0(7) . . ?
C2 B6 H6 123.5 . . ?
C2 B6 B10 59.8(7) . . ?
C2 B6 B2 58.9(8) . . ?
C2 B6 B7 108.4(9) . . ?
C2 B6 B3 105.2(10) . . ?
B2 B6 H6 121.3 . . ?
B2 B6 B10 109.0(10) . . ?
B2 B6 B7 109.8(9) . . ?
B2 B6 B3 59.4(8) . . ?
B7 B6 H6 119.9 . . ?
B3 B6 H6 122.6 . . ?
B3 B6 B10 109.2(9) . . ?
B3 B6 B7 60.8(7) . . ?
B11 C3 H3 116.9 . . ?
B11 C3 B14 113.9(9) . . ?
B11 C3 B15 63.4(7) . . ?
B12 C3 H3 116.0 . . ?
B12 C3 B11 64.0(8) . . ?
B12 C3 B13 63.7(7) . . ?
B12 C3 B14 115.1(9) . . ?
B12 C3 B15 116.6(9) . . ?
B13 C3 H3 117.3 . . ?
B13 C3 B11 116.2(8) . . ?
B13 C3 B14 62.3(7) . . ?
B13 C3 B15 114.2(9) . . ?
B14 C3 H3 119.1 . . ?
B14 C3 B15 61.1(7) . . ?
B15 C3 H3 117.8 . . ?
B11 C4 H4 116.8 . . ?
B11 C4 B12 64.1(8) . . ?
B11 C4 B16 115.8(9) . . ?
B11 C4 B19 63.8(8) . . ?
B11 C4 B20 113.5(8) . . ?
B12 C4 H4 116.5 . . ?
B12 C4 B16 62.9(8) . . ?
B12 C4 B19 116.6(8) . . ?
B16 C4 H4 117.5 . . ?
B19 C4 H4 117.7 . . ?
B19 C4 B16 114.2(8) . . ?
B20 C4 H4 119.5 . . ?
B20 C4 B12 114.3(9) . . ?
B20 C4 B16 62.6(7) . . ?
B20 C4 B19 60.6(7) . . ?
O1 C5 H5A 110.0 . . ?
O1 C5 H5B 110.0 . . ?
O1 C5 C6 108.3(8) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
O2 C6 C5 110.3(9) . . ?
O2 C6 H6A 109.6 . . ?
O2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O2 C29 H29A 109.9 . . ?
O2 C29 H29B 109.9 . . ?
O2 C29 C8 109.1(9) . . ?
H29A C29 H29B 108.3 . . ?
C8 C29 H29A 109.9 . . ?
C8 C29 H29B 109.9 . . ?
O3 C8 C29 108.3(8) . . ?
O3 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C29 C8 H8A 110.0 . . ?
C29 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O3 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
O3 C9 C10 107.5(9) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
O4 C10 C9 106.9(9) . . ?
O4 C10 H10A 110.3 . . ?
O4 C10 H10B 110.4 . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 C12 110.9(9) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O5 C12 C11 106.9(9) . . ?
O5 C12 H12A 110.3 . . ?
O5 C12 H12B 110.3 . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
O5 C13 H13A 110.4 . . ?
O5 C13 H13B 110.4 . . ?
O5 C13 C14 106.6(11) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
O6 C14 C13 110.1(10) . . ?
O6 C14 H14A 109.7 . . ?
O6 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
O6 C15 H15A 110.1 . . ?
O6 C15 H15B 110.1 . . ?
O6 C15 C16 108.2(9) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
O1 C16 C15 110.4(9) . . ?
O1 C16 H16A 109.6 . . ?
O1 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O7 C17 H17A 110.3 . . ?
O7 C17 H17B 110.2 . . ?
O7 C17 C18 107.3(9) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
O8 C18 C17 109.9(9) . . ?
O8 C18 H18A 109.7 . . ?
O8 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O8 C19 H19A 109.9 . . ?
O8 C19 H19B 109.9 . . ?
O8 C19 C20 108.8(9) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
O9 C20 C19 109.4(9) . . ?
O9 C20 H20A 109.8 . . ?
O9 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O9 C21 H21A 109.7 . . ?
O9 C21 H21B 109.7 . . ?
O9 C21 C22 109.8(11) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
O10 C22 C21 107.5(9) . . ?
O10 C22 H22A 110.2 . . ?
O10 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
O10 C23 H23A 109.6 . . ?
O10 C23 H23B 109.6 . . ?
O10 C23 C24 110.1(10) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
O11 C24 C23 109.7(9) . . ?
O11 C24 H24A 109.7 . . ?
O11 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O11 C25 H25A 109.9 . . ?
O11 C25 H25B 110.0 . . ?
O11 C25 C26 108.7(9) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 109.9 . . ?
O12 C26 C25 110.0(9) . . ?
O12 C26 H26A 109.7 . . ?
O12 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O12 C27 H27A 110.0 . . ?
O12 C27 H27B 110.0 . . ?
O12 C27 C28 108.5(9) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O7 C28 C27 110.3(8) . . ?
O7 C28 H28A 109.6 . . ?
O7 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
H42A C42A H42B 109.9 . . ?
H42C C42A H42D 107.7 . . ?
C41A C42A H42A 112.4 . . ?
C41A C42A H42B 112.4 . . ?
C43A C42A H42A 112.4 . . ?
C43A C42A H42B 112.4 . . ?
C43A C42A C41A 96.8(10) . . ?
C42B C42A H42C 108.9 . . ?
C42B C42A H42D 108.9 . . ?
C44B C42A H42C 109.0 . . ?
C44B C42A H42D 108.8 . . ?
C44B C42A C42B 113.4(19) . . ?
O20 C45 H45A 113.0 . . ?
O20 C45 H45B 113.0 . . ?
H45A C45 H45B 110.4 . . ?
C46 C45 O20 93.7(15) . . ?
C46 C45 H45A 112.9 . . ?
C46 C45 H45B 113.1 . . ?
C45 C46 H46C 111.5 . . ?
C45 C46 H46D 111.8 . . ?
C45 C46 H46A 106.7 . . ?
C45 C46 H46B 106.4 . . ?
C45 C46 C23A 100.6(19) . . ?
H46C C46 H46D 109.4 . . ?
H46A C46 H46B 106.6 . . ?
C47 C46 C45 123(2) . . ?
C47 C46 H46A 106.6 . . ?
C47 C46 H46B 106.4 . . ?
C23A C46 H46C 111.5 . . ?
C23A C46 H46D 111.7 . . ?
O20 C48 H48A 107.6 . . ?
O20 C48 H48B 107.6 . . ?
O20 C48 K4B 52.0(9) . . ?
O20 C48 C47 119.6(17) . . ?
O20 C48 C23A 118.8(16) . . ?
H48A C48 H48B 107.1 . . ?
C47 C48 K4B 111.9(13) . . ?
C23A C48 H48A 107.6 . . ?
C23A C48 H48B 107.6 . . ?
B9 B10 H10 122.3 . . ?
B9 B10 B8 59.6(6) . . ?
B9 B10 B7 109.2(8) . . ?
B6 B10 B9 106.4(8) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B8 110.0(9) . . ?
B6 B10 B7 60.5(7) . . ?
C2 B10 B9 58.4(7) . . ?
C2 B10 B6 57.5(7) . . ?
C2 B10 H10 125.0 . . ?
C2 B10 B8 105.7(8) . . ?
C2 B10 B7 105.5(8) . . ?
B8 B10 H10 120.5 . . ?
B8 B10 B7 62.8(6) . . ?
B7 B10 H10 120.6 . . ?
B9 C2 H2 118.1 . . ?
B6 C2 B9 114.8(9) . . ?
B6 C2 B10 62.7(8) . . ?
B6 C2 H2 117.8 . . ?
B6 C2 B1 114.3(9) . . ?
B10 C2 B9 63.5(7) . . ?
B10 C2 H2 117.7 . . ?
B1 C2 B9 61.1(7) . . ?
B1 C2 B10 113.9(9) . . ?
B1 C2 H2 118.4 . . ?
B2 C2 B9 113.7(9) . . ?
B2 C2 B6 62.0(8) . . ?
B2 C2 B10 114.0(9) . . ?
B2 C2 H2 118.2 . . ?
B2 C2 B1 63.2(8) . . ?
B9 B1 H1 121.1 . . ?
B9 B1 B2 108.3(9) . . ?
C2 B1 B9 60.0(7) . . ?
C2 B1 H1 125.3 . . ?
C2 B1 B2 57.6(7) . . ?
B5 B1 B9 60.2(7) . . ?
B5 B1 C2 105.4(9) . . ?
B5 B1 H1 121.8 . . ?
B5 B1 B2 107.7(9) . . ?
B2 B1 H1 122.0 . . ?
C1 B1 B9 106.1(9) . . ?
C1 B1 C2 101.3(9) . . ?
C1 B1 H1 125.0 . . ?
C1 B1 B5 59.4(7) . . ?
C1 B1 B2 58.2(7) . . ?
B9 B5 H5 121.4 . . ?
B9 B5 B8 61.5(7) . . ?
B9 B5 B4 109.1(8) . . ?
B1 B5 B9 61.2(7) . . ?
B1 B5 H5 119.8 . . ?
B1 B5 B8 112.1(9) . . ?
B1 B5 B4 109.4(9) . . ?
B8 B5 H5 119.5 . . ?
C1 B5 B9 106.9(9) . . ?
C1 B5 B1 59.5(7) . . ?
C1 B5 H5 123.1 . . ?
C1 B5 B8 108.6(9) . . ?
C1 B5 B4 59.4(7) . . ?
B4 B5 H5 121.2 . . ?
B4 B5 B8 61.1(6) . . ?
S2 B8 B9 124.4(8) . . ?
S2 B8 B10 123.4(8) . . ?
S2 B8 B5 126.6(8) . . ?
S2 B8 B4 125.3(7) . . ?
S2 B8 B7 121.7(8) . . ?
B9 B8 B10 59.5(6) . . ?
B9 B8 B5 56.7(6) . . ?
B9 B8 B4 103.0(9) . . ?
B9 B8 B7 106.1(8) . . ?
B10 B8 B7 59.0(6) . . ?
B5 B8 B10 102.6(8) . . ?
B5 B8 B4 58.1(7) . . ?
B5 B8 B7 103.8(9) . . ?
B4 B8 B10 102.4(8) . . ?
B4 B8 B7 57.3(6) . . ?
B6 B2 B1 108.6(10) . . ?
B6 B2 H2A 121.4 . . ?
C2 B2 B6 59.1(8) . . ?
C2 B2 B1 59.2(8) . . ?
C2 B2 H2A 124.7 . . ?
C2 B2 C1 102.1(10) . . ?
C2 B2 B3 106.4(9) . . ?
B1 B2 H2A 121.4 . . ?
C1 B2 B6 106.3(9) . . ?
C1 B2 B1 57.9(7) . . ?
C1 B2 H2A 124.8 . . ?
C1 B2 B3 60.1(7) . . ?
B3 B2 B6 60.8(8) . . ?
B3 B2 B1 108.8(9) . . ?
B3 B2 H2A 120.8 . . ?
B1 C1 B2 63.9(8) . . ?
B1 C1 H1A 117.8 . . ?
B1 C1 B4 114.0(9) . . ?
B1 C1 B3 114.8(9) . . ?
B5 C1 B1 61.1(7) . . ?
B5 C1 B2 113.7(9) . . ?
B5 C1 H1A 118.1 . . ?
B5 C1 B4 63.4(7) . . ?
B5 C1 B3 115.0(9) . . ?
B2 C1 H1A 118.5 . . ?
B2 C1 B4 113.2(9) . . ?
B2 C1 B3 61.3(7) . . ?
B4 C1 H1A 118.0 . . ?
B3 C1 H1A 117.8 . . ?
B3 C1 B4 62.8(7) . . ?
B5 B4 B8 60.8(7) . . ?
B5 B4 H4A 122.2 . . ?
B5 B4 B7 111.1(8) . . ?
B5 B4 B3 106.5(8) . . ?
B8 B4 H4A 119.4 . . ?
C1 B4 B5 57.2(7) . . ?
C1 B4 B8 106.6(8) . . ?
C1 B4 H4A 124.6 . . ?
C1 B4 B7 107.4(7) . . ?
C1 B4 B3 58.5(7) . . ?
B7 B4 B8 64.0(7) . . ?
B7 B4 H4A 119.1 . . ?
B3 B4 B8 111.2(8) . . ?
B3 B4 H4A 121.6 . . ?
B3 B4 B7 60.8(7) . . ?
S1 B7 B6 124.0(8) . . ?
S1 B7 B10 123.6(8) . . ?
S1 B7 B8 123.1(8) . . ?
S1 B7 B4 125.9(7) . . ?
S1 B7 B3 124.6(8) . . ?
B6 B7 B10 57.5(7) . . ?
B6 B7 B8 104.0(9) . . ?
B10 B7 B8 58.2(6) . . ?
B4 B7 B6 103.0(9) . . ?
B4 B7 B10 102.9(8) . . ?
B4 B7 B8 58.7(7) . . ?
B4 B7 B3 59.0(7) . . ?
B3 B7 B6 57.5(7) . . ?
B3 B7 B10 103.0(8) . . ?
B3 B7 B8 105.6(9) . . ?
B6 B3 B4 107.2(9) . . ?
B6 B3 B7 61.8(7) . . ?
B6 B3 H3A 122.7 . . ?
B2 B3 B6 59.7(8) . . ?
B2 B3 B4 107.6(9) . . ?
B2 B3 B7 110.9(9) . . ?
B2 B3 H3A 121.0 . . ?
C1 B3 B6 104.3(9) . . ?
C1 B3 B2 58.6(7) . . ?
C1 B3 B4 58.7(7) . . ?
C1 B3 B7 107.0(9) . . ?
C1 B3 H3A 124.5 . . ?
B4 B3 B7 60.2(6) . . ?
B4 B3 H3A 122.3 . . ?
B7 B3 H3A 119.8 . . ?
C3 B11 H11 125.8 . . ?
C3 B11 B12 57.6(7) . . ?
C3 B11 B15 60.0(7) . . ?
C3 B11 B19 104.7(9) . . ?
C4 B11 C3 100.2(9) . . ?
C4 B11 H11 125.9 . . ?
C4 B11 B12 58.5(7) . . ?
C4 B11 B15 104.7(9) . . ?
C4 B11 B19 58.8(8) . . ?
B12 B11 H11 121.4 . . ?
B12 B11 B15 108.5(9) . . ?
B15 B11 H11 121.5 . . ?
B19 B11 H11 122.1 . . ?
B19 B11 B12 108.0(10) . . ?
B19 B11 B15 59.6(7) . . ?
C3 B12 C4 100.0(8) . . ?
C3 B12 B11 58.5(7) . . ?
C3 B12 H12 125.9 . . ?
C3 B12 B13 58.5(6) . . ?
C3 B12 B16 104.1(9) . . ?
C4 B12 B11 57.4(7) . . ?
C4 B12 H12 126.1 . . ?
C4 B12 B13 104.3(9) . . ?
C4 B12 B16 58.9(7) . . ?
B11 B12 H12 121.9 . . ?
B13 B12 B11 107.5(8) . . ?
B13 B12 H12 122.2 . . ?
B16 B12 B11 107.1(10) . . ?
B16 B12 H12 122.3 . . ?
B16 B12 B13 59.9(7) . . ?
C3 B13 B12 57.7(6) . . ?
C3 B13 H13 124.5 . . ?
C3 B13 B14 59.9(7) . . ?
C3 B13 B16 103.6(8) . . ?
C3 B13 B17 106.5(8) . . ?
B12 B13 H13 121.4 . . ?
B12 B13 B17 109.2(8) . . ?
B14 B13 B12 108.3(8) . . ?
B14 B13 H13 121.3 . . ?
B14 B13 B16 107.1(9) . . ?
B14 B13 B17 60.4(7) . . ?
B16 B13 B12 59.9(7) . . ?
B16 B13 H13 123.4 . . ?
B16 B13 B17 60.0(6) . . ?
B17 B13 H13 121.1 . . ?
C3 B14 B13 57.7(7) . . ?
C3 B14 H14 124.6 . . ?
C3 B14 B15 60.2(7) . . ?
C3 B14 B17 105.1(8) . . ?
C3 B14 B18 107.1(8) . . ?
B13 B14 H14 120.7 . . ?
B13 B14 B15 109.5(8) . . ?
B13 B14 B17 60.8(7) . . ?
B13 B14 B18 111.3(9) . . ?
B15 B14 H14 120.1 . . ?
B15 B14 B17 110.4(9) . . ?
B15 B14 B18 60.8(7) . . ?
B17 B14 H14 121.2 . . ?
B17 B14 B18 62.2(7) . . ?
B18 B14 H14 120.0 . . ?
C3 B15 B11 56.6(7) . . ?
C3 B15 B14 58.7(7) . . ?
C3 B15 H15 125.9 . . ?
C3 B15 B18 105.7(9) . . ?
C3 B15 B19 101.8(8) . . ?
B11 B15 H15 122.4 . . ?
B14 B15 B11 106.2(9) . . ?
B14 B15 H15 122.2 . . ?
B14 B15 B18 60.5(7) . . ?
B14 B15 B19 106.5(9) . . ?
B18 B15 B11 109.1(9) . . ?
B18 B15 H15 120.6 . . ?
B19 B15 B11 59.2(7) . . ?
B19 B15 H15 123.8 . . ?
B19 B15 B18 60.7(7) . . ?
C4 B16 B12 58.2(7) . . ?
C4 B16 B13 104.0(8) . . ?
C4 B16 H16 124.9 . . ?
C4 B16 B17 106.2(8) . . ?
C4 B16 B20 58.3(7) . . ?
B12 B16 H16 121.2 . . ?
B12 B16 B17 110.2(8) . . ?
B13 B16 B12 60.2(7) . . ?
B13 B16 H16 122.9 . . ?
B13 B16 B17 61.0(6) . . ?
B17 B16 H16 120.5 . . ?
B20 B16 B12 106.9(9) . . ?
B20 B16 B13 106.5(8) . . ?
B20 B16 H16 122.8 . . ?
B20 B16 B17 59.9(7) . . ?
S4 B17 B18 122.4(7) . . ?
B13 B17 S4 121.1(7) . . ?
B13 B17 B18 107.2(7) . . ?
B14 B17 S4 122.8(7) . . ?
B14 B17 B13 58.9(6) . . ?
B14 B17 B18 59.1(6) . . ?
B16 B17 S4 122.7(7) . . ?
B16 B17 B13 59.1(6) . . ?
B16 B17 B14 105.3(8) . . ?
B16 B17 B18 107.8(8) . . ?
B20 B17 S4 126.7(7) . . ?
B20 B17 B13 104.7(7) . . ?
B20 B17 B14 103.0(7) . . ?
B20 B17 B16 59.4(7) . . ?
B20 B17 B18 58.6(6) . . ?
S3 B18 B14 125.2(7) . . ?
S3 B18 B15 123.0(8) . . ?
S3 B18 B17 123.4(7) . . ?
S3 B18 B19 123.5(8) . . ?
B14 B18 B15 58.7(7) . . ?
B14 B18 B17 58.7(6) . . ?
B14 B18 B19 103.8(8) . . ?
B15 B18 B17 106.0(8) . . ?
B15 B18 B19 59.0(7) . . ?
B19 B18 B17 104.4(8) . . ?
B20 B18 S3 125.2(8) . . ?
B20 B18 B14 102.5(8) . . ?
B20 B18 B15 103.2(8) . . ?
B20 B18 B17 58.3(6) . . ?
B20 B18 B19 56.7(7) . . ?
C4 B19 B11 57.4(7) . . ?
C4 B19 B15 104.8(9) . . ?
C4 B19 B18 107.3(9) . . ?
C4 B19 H19 124.2 . . ?
C4 B19 B20 59.5(7) . . ?
B11 B19 B15 61.1(7) . . ?
B11 B19 B18 110.3(9) . . ?
B11 B19 H19 121.2 . . ?
B15 B19 B18 60.3(7) . . ?
B15 B19 H19 122.5 . . ?
B18 B19 H19 120.4 . . ?
B20 B19 B11 107.3(10) . . ?
B20 B19 B15 107.2(9) . . ?
B20 B19 B18 60.5(7) . . ?
B20 B19 H19 122.0 . . ?
C4 B20 B16 59.1(7) . . ?
C4 B20 B17 107.3(8) . . ?
C4 B20 B18 109.4(8) . . ?
C4 B20 B19 59.9(7) . . ?
C4 B20 H20 123.4 . . ?
B16 B20 B17 60.7(7) . . ?
B16 B20 B18 112.5(8) . . ?
B16 B20 H20 120.3 . . ?
B17 B20 B18 63.1(7) . . ?
B17 B20 H20 119.9 . . ?
B18 B20 H20 118.4 . . ?
B19 B20 B16 110.6(9) . . ?
B19 B20 B17 113.0(8) . . ?
B19 B20 B18 62.8(7) . . ?
B19 B20 H20 119.0 . . ?
O20 K4B C48 24.0(4) . . ?
O20 K4B O13A 103.5(4) . . ?
O20 K4B O14A 83.2(4) . . ?
O20 K4B O15A 81.2(4) . . ?
O20 K4B O16A 81.4(4) . . ?
O20 K4B O17A 99.5(4) . . ?
O20 K4B O18A 98.6(4) . . ?
O20 K4B C41A 149.2(3) . . ?
C48 K4B C41A 164.7(4) . . ?
O13A K4B C48 99.3(4) . . ?
O13A K4B C41A 96.0(3) . . ?
O14A K4B C48 101.2(4) . . ?
O14A K4B O13A 58.8(3) . . ?
O14A K4B O15A 62.4(4) . . ?
O14A K4B O18A 116.7(4) . . ?
O14A K4B C41A 86.9(3) . . ?
O15A K4B C48 103.7(4) . . ?
O15A K4B O13A 119.7(3) . . ?
O15A K4B C41A 68.4(3) . . ?
O16A K4B C48 84.8(4) . . ?
O16A K4B O13A 175.0(4) . . ?
O16A K4B O14A 123.4(4) . . ?
O16A K4B O15A 61.6(4) . . ?
O16A K4B O18A 119.3(4) . . ?
O16A K4B C41A 79.9(4) . . ?
O17A K4B C48 80.6(5) . . ?
O17A K4B O13A 117.3(4) . . ?
O17A K4B O14A 175.9(4) . . ?
O17A K4B O15A 121.0(4) . . ?
O17A K4B O16A 60.3(3) . . ?
O17A K4B O18A 59.9(4) . . ?
O17A K4B C41A 92.3(3) . . ?
O18A K4B C48 76.3(4) . . ?
O18A K4B O13A 59.4(3) . . ?
O18A K4B O15A 179.1(4) . . ?
O18A K4B C41A 111.8(3) . . ?
O19A K4B O20 172.0(4) . . ?
O19A K4B C48 163.8(4) . . ?
O19A K4B O13A 79.1(3) . . ?
O19A K4B O14A 91.9(3) . . ?
O19A K4B O15A 90.9(3) . . ?
O19A K4B O16A 96.1(4) . . ?
O19A K4B O17A 85.8(4) . . ?
O19A K4B O18A 89.2(3) . . ?
O19A K4B C41A 23.4(2) . . ?
C29A O13A K4B 116.9(8) . . ?
C29A O13A C40A 115.5(9) . . ?
C40A O13A K4B 112.7(8) . . ?
C30A O14A K4B 113.1(10) . . ?
C30A O14A C31A 116.5(12) . . ?
C31A O14A K4B 108.8(10) . . ?
C32A O15A K4B 111.6(11) . . ?
C32A O15A C33A 111.6(14) . . ?
C33A O15A K4B 109.3(6) . . ?
C34A O16A K4B 116.1(12) . . ?
C35A O16A K4B 112.8(9) . . ?
C35A O16A C34A 114.1(15) . . ?
C36A O17A K4B 118.0(10) . . ?
C37A O17A K4B 119.5(9) . . ?
C37A O17A C36A 112.2(13) . . ?
C38A O18A K4B 114.1(9) . . ?
C39A O18A K4B 115.6(10) . . ?
C39A O18A C38A 113.0(13) . . ?
C41A O19A K4B 108.5(6) . . ?
C44A O19A K4B 130.8(6) . . ?
C44A O19A C41A 108.8(7) . . ?
O13A C29A H29C 109.1 . . ?
O13A C29A H29D 109.1 . . ?
O13A C29A C30A 112.5(11) . . ?
H29C C29A H29D 107.8 . . ?
C30A C29A H29C 109.1 . . ?
C30A C29A H29D 109.1 . . ?
O14A C30A C29A 108.6(12) . . ?
O14A C30A H30A 110.0 . . ?
O14A C30A H30B 110.0 . . ?
C29A C30A H30A 110.0 . . ?
C29A C30A H30B 110.0 . . ?
H30A C30A H30B 108.4 . . ?
O14A C31A H31A 108.8 . . ?
O14A C31A H31B 108.8 . . ?
O14A C31A C32A 114.0(14) . . ?
H31A C31A H31B 107.7 . . ?
C32A C31A H31A 108.7 . . ?
C32A C31A H31B 108.8 . . ?
O15A C32A C31A 108.1(18) . . ?
O15A C32A H32A 110.1 . . ?
O15A C32A H32B 110.1 . . ?
C31A C32A H32A 110.1 . . ?
C31A C32A H32B 110.1 . . ?
H32A C32A H32B 108.4 . . ?
O15A C33A H33A 109.9 . . ?
O15A C33A H33B 109.9 . . ?
H33A C33A H33B 108.3 . . ?
C34A C33A O15A 108.9(10) . . ?
C34A C33A H33A 109.9 . . ?
C34A C33A H33B 109.9 . . ?
O16A C34A H34A 109.8 . . ?
O16A C34A H34B 109.8 . . ?
C33A C34A O16A 109.3(14) . . ?
C33A C34A H34A 109.8 . . ?
C33A C34A H34B 109.8 . . ?
H34A C34A H34B 108.3 . . ?
O16A C35A H35A 110.4 . . ?
O16A C35A H35B 110.4 . . ?
O16A C35A C36A 106.5(12) . . ?
H35A C35A H35B 108.6 . . ?
C36A C35A H35A 110.4 . . ?
C36A C35A H35B 110.4 . . ?
O17A C36A C35A 106.8(13) . . ?
O17A C36A H36A 110.4 . . ?
O17A C36A H36B 110.3 . . ?
C35A C36A H36A 110.4 . . ?
C35A C36A H36B 110.4 . . ?
H36A C36A H36B 108.6 . . ?
O17A C37A H37A 110.2 . . ?
O17A C37A H37B 110.2 . . ?
O17A C37A C38A 107.3(12) . . ?
H37A C37A H37B 108.5 . . ?
C38A C37A H37A 110.3 . . ?
C38A C37A H37B 110.2 . . ?
O18A C38A C37A 112.7(12) . . ?
O18A C38A H38A 109.1 . . ?
O18A C38A H38B 109.0 . . ?
C37A C38A H38A 109.1 . . ?
C37A C38A H38B 109.0 . . ?
H38A C38A H38B 107.8 . . ?
O18A C39A H39A 109.7 . . ?
O18A C39A H39B 109.6 . . ?
O18A C39A C40A 110.1(14) . . ?
H39A C39A H39B 108.2 . . ?
C40A C39A H39A 109.7 . . ?
C40A C39A H39B 109.6 . . ?
O13A C40A C39A 109.0(11) . . ?
O13A C40A H40A 109.9 . . ?
O13A C40A H40B 109.9 . . ?
C39A C40A H40A 109.9 . . ?
C39A C40A H40B 109.9 . . ?
H40A C40A H40B 108.3 . . ?
C42A C41A K4B 130.7(7) . . ?
C42A C41A H41A 109.7 . . ?
C42A C41A H41B 109.7 . . ?
K4B C41A H41A 62.0 . . ?
K4B C41A H41B 119.0 . . ?
O19A C41A C42A 109.6(9) . . ?
O19A C41A K4B 48.1(4) . . ?
O19A C41A H41A 109.8 . . ?
O19A C41A H41B 109.8 . . ?
H41A C41A H41B 108.2 . . ?
C42A C43A H43A 110.7 . . ?
C42A C43A H43B 110.7 . . ?
H43A C43A H43B 108.8 . . ?
C44A C43A C42A 105.1(9) . . ?
C44A C43A H43A 110.7 . . ?
C44A C43A H43B 110.7 . . ?
O19A C44A C43A 108.2(7) . . ?
O19A C44A H44A 110.1 . . ?
O19A C44A H44B 110.1 . . ?
C43A C44A H44A 110.1 . . ?
C43A C44A H44B 110.1 . . ?
H44A C44A H44B 108.4 . . ?
C46 C47 C48 90.4(17) . . ?
C46 C47 H47A 113.7 . . ?
C46 C47 H47B 113.5 . . ?
C48 C47 H47A 113.5 . . ?
C48 C47 H47B 113.6 . . ?
H47A C47 H47B 110.8 . . ?
O20 K4A C36B 77.0(8) . . ?
O20 K4A C41B 162.2(5) . . ?
O13B K4A O20 92.5(5) . . ?
O13B K4A O15B 121.2(7) . . ?
O13B K4A O17B 116.4(8) . . ?
O13B K4A O18B 58.3(6) . . ?
O13B K4A C36B 134.3(9) . . ?
O13B K4A C41B 105.3(6) . . ?
O14B K4A O20 85.7(7) . . ?
O14B K4A O13B 62.9(8) . . ?
O14B K4A O15B 60.5(8) . . ?
O14B K4A O17B 174.8(11) . . ?
O14B K4A O18B 119.6(9) . . ?
O14B K4A O19B 103.7(8) . . ?
O14B K4A C36B 155.5(12) . . ?
O14B K4A C41B 101.8(8) . . ?
O15B K4A O20 97.9(6) . . ?
O15B K4A O17B 121.5(8) . . ?
O15B K4A O18B 177.8(8) . . ?
O15B K4A C36B 104.4(9) . . ?
O15B K4A C41B 72.6(7) . . ?
O16B K4A O20 86.9(10) . . ?
O16B K4A O13B 178.0(9) . . ?
O16B K4A O14B 118.9(12) . . ?
O16B K4A O15B 60.8(9) . . ?
O16B K4A O17B 61.7(9) . . ?
O16B K4A O18B 119.7(9) . . ?
O16B K4A O19B 93.8(10) . . ?
O16B K4A C36B 43.7(9) . . ?
O16B K4A C41B 75.3(10) . . ?
O17B K4A O20 89.2(9) . . ?
O17B K4A C36B 22.1(8) . . ?
O17B K4A C41B 83.4(9) . . ?
O18B K4A O20 84.2(6) . . ?
O18B K4A O17B 58.7(8) . . ?
O18B K4A C36B 76.3(9) . . ?
O18B K4A C41B 105.4(7) . . ?
O19B K4A O20 168.7(5) . . ?
O19B K4A O13B 86.4(5) . . ?
O19B K4A O15B 92.3(6) . . ?
O19B K4A O17B 81.2(9) . . ?
O19B K4A O18B 85.6(7) . . ?
O19B K4A C36B 95.7(9) . . ?
O19B K4A C41B 22.2(5) . . ?
C41B K4A C36B 90.5(9) . . ?
C29B O13B K4A 114.2(16) . . ?
C29B O13B C40B 106(2) . . ?
C40B O13B K4A 126(2) . . ?
C30B O14B K4A 109.9(18) . . ?
C31B O14B K4A 121(3) . . ?
C31B O14B C30B 109(2) . . ?
C32B O15B K4A 112.5(16) . . ?
C33B O15B K4A 112(2) . . ?
C33B O15B C32B 111(2) . . ?
C34B O16B K4A 118(3) . . ?
C34B O16B C35B 117(4) . . ?
C35B O16B K4A 120(3) . . ?
C36B O17B K4A 109(3) . . ?
C37B O17B K4A 117(2) . . ?
C37B O17B C36B 109(3) . . ?
C38B O18B K4A 118(2) . . ?
C38B O18B C39B 129(3) . . ?
C39B O18B K4A 112.4(19) . . ?
C41B O19B K4A 109.3(13) . . ?
C44B O19B K4A 123.0(11) . . ?
C44B O19B C41B 105.8(16) . . ?
C46 C23A H23C 115.0 . . ?
C46 C23A H23D 115.0 . . ?
C48 C23A C46 82.2(18) . . ?
C48 C23A H23C 114.9 . . ?
C48 C23A H23D 114.9 . . ?
H23C C23A H23D 112.0 . . ?
O13B C29B H29E 111.1 . . ?
O13B C29B H29F 111.1 . . ?
O13B C29B C30B 103.2(17) . . ?
H29E C29B H29F 109.1 . . ?
C30B C29B H29E 111.1 . . ?
C30B C29B H29F 111.1 . . ?
O14B C30B H30C 110.3 . . ?
O14B C30B H30D 110.3 . . ?
C29B C30B O14B 107.0(19) . . ?
C29B C30B H30C 110.3 . . ?
C29B C30B H30D 110.3 . . ?
H30C C30B H30D 108.6 . . ?
O14B C31B H31C 110.5 . . ?
O14B C31B H31D 110.5 . . ?
O14B C31B C32B 106(3) . . ?
H31C C31B H31D 108.7 . . ?
C32B C31B H31C 110.5 . . ?
C32B C31B H31D 110.5 . . ?
O15B C32B C31B 113(3) . . ?
O15B C32B H32C 108.9 . . ?
O15B C32B H32D 109.0 . . ?
C31B C32B H32C 109.0 . . ?
C31B C32B H32D 108.9 . . ?
H32C C32B H32D 107.8 . . ?
O15B C33B H33C 110.9 . . ?
O15B C33B H33D 110.9 . . ?
O15B C33B C34B 104(3) . . ?
H33C C33B H33D 108.9 . . ?
C34B C33B H33C 110.9 . . ?
C34B C33B H33D 110.9 . . ?
O16B C34B C33B 108(3) . . ?
O16B C34B H34C 110.0 . . ?
O16B C34B H34D 110.0 . . ?
C33B C34B H34C 110.0 . . ?
C33B C34B H34D 110.0 . . ?
H34C C34B H34D 108.4 . . ?
O16B C35B H35C 109.6 . . ?
O16B C35B H35D 109.7 . . ?
O16B C35B C36B 110(3) . . ?
H35C C35B H35D 108.2 . . ?
C36B C35B H35C 109.6 . . ?
C36B C35B H35D 109.6 . . ?
K4A C36B H36C 83.9 . . ?
K4A C36B H36D 158.8 . . ?
O17B C36B K4A 49(2) . . ?
O17B C36B C35B 111(3) . . ?
O17B C36B H36C 109.5 . . ?
O17B C36B H36D 109.5 . . ?
C35B C36B K4A 81(2) . . ?
C35B C36B H36C 109.5 . . ?
C35B C36B H36D 109.5 . . ?
H36C C36B H36D 108.1 . . ?
O17B C37B H37C 106.8 . . ?
O17B C37B H37D 106.8 . . ?
O17B C37B C38B 122(3) . . ?
H37C C37B H37D 106.7 . . ?
C38B C37B H37C 106.8 . . ?
C38B C37B H37D 106.8 . . ?
O18B C38B C37B 107(2) . . ?
O18B C38B H38C 109.6 . . ?
O18B C38B H38D 108.9 . . ?
C37B C38B H38C 112.9 . . ?
C37B C38B H38D 109.0 . . ?
H38C C38B H38D 109.5 . . ?
O18B C39B H39C 108.9 . . ?
O18B C39B H39D 108.9 . . ?
O18B C39B C40B 113(4) . . ?
H39C C39B H39D 107.7 . . ?
C40B C39B H39C 108.9 . . ?
C40B C39B H39D 108.9 . . ?
O13B C40B C39B 100(4) . . ?
O13B C40B H40C 111.7 . . ?
O13B C40B H40D 111.7 . . ?
C39B C40B H40C 111.7 . . ?
C39B C40B H40D 111.7 . . ?
H40C C40B H40D 109.5 . . ?
K4A C41B H41C 65.3 . . ?
K4A C41B H41D 142.0 . . ?
O19B C41B K4A 48.5(10) . . ?
O19B C41B H41C 110.4 . . ?
O19B C41B H41D 110.4 . . ?
O19B C41B C42B 107(3) . . ?
H41C C41B H41D 108.6 . . ?
C42B C41B K4A 107(3) . . ?
C42B C41B H41C 110.4 . . ?
C42B C41B H41D 110.4 . . ?
C42A C42B H42E 113.8 . . ?
C42A C42B H42F 113.8 . . ?
C41B C42B C42A 89(3) . . ?
C41B C42B H42E 113.8 . . ?
C41B C42B H42F 113.8 . . ?
H42E C42B H42F 111.0 . . ?
C42A C44B O19B 107.3(17) . . ?
C42A C44B H44C 110.3 . . ?
C42A C44B H44D 110.2 . . ?
O19B C44B H44C 110.3 . . ?
O19B C44B H44D 110.3 . . ?
H44C C44B H44D 108.5 . . ?
C49 O21 C52 108.6(9) . . ?
O21 C49 H49A 110.0 . . ?
O21 C49 H49B 110.0 . . ?
O21 C49 C50 108.6(12) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
C49 C50 H50A 111.0 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.0 . . ?
C51 C50 C49 103.6(11) . . ?
C51 C50 H50A 111.0 . . ?
C51 C50 H50B 111.1 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C50 C51 C52 105.1(13) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
O21 C52 C51 102.5(10) . . ?
O21 C52 H52A 111.3 . . ?
O21 C52 H52B 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C56 O22 C53 109.6(4) . . ?
O22 C53 H53A 111.0 . . ?
O22 C53 H53B 111.0 . . ?
O22 C53 C54 103.7(11) . . ?
H53A C53 H53B 109.0 . . ?
C54 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C53 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C55 C54 C53 102.4(11) . . ?
C55 C54 H54A 111.3 . . ?
C55 C54 H54B 111.3 . . ?
C54 C55 H55A 111.6 . . ?
C54 C55 H55B 111.6 . . ?
H55A C55 H55B 109.4 . . ?
C56 C55 C54 100.8(11) . . ?
C56 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
O22 C56 C55 107.9(10) . . ?
O22 C56 H56A 110.1 . . ?
O22 C56 H56B 110.1 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
C60 O23 C57 104.8(8) . . ?
O23 C57 H57A 110.1 . . ?
O23 C57 H57B 110.1 . . ?
O23 C57 C58 107.8(9) . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 C57 105.1(9) . . ?
C59 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C58 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 C58 102.3(10) . . ?
C60 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
O23 C60 C59 107.3(9) . . ?
O23 C60 H60A 110.3 . . ?
O23 C60 H60B 110.2 . . ?
C59 C60 H60A 110.3 . . ?
C59 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?

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 S1 B7 B6 174.3(10) . . . . ?
K1 S1 B7 B10 -115.0(7) . . . . ?
K1 S1 B7 B8 -43.8(8) . . . . ?
K1 S1 B7 B4 29.1(9) . . . . ?
K1 S1 B7 B3 103.2(8) . . . . ?
K1 S2 B8 B9 -173.1(8) . . . . ?
K1 S2 B8 B10 113.5(8) . . . . ?
K1 S2 B8 B5 -101.8(9) . . . . ?
K1 S2 B8 B4 -28.1(8) . . . . ?
K1 S2 B8 B7 42.0(8) . . . . ?
K1 S3 B18 B14 -29.7(9) . . . . ?
K1 S3 B18 B15 -102.2(8) . . . . ?
K1 S3 B18 B17 43.2(8) . . . . ?
K1 S3 B18 B19 -174.4(8) . . . . ?
K1 S3 B18 B20 115.4(8) . . . . ?
K1 S4 B17 B13 100.7(7) . . . . ?
K1 S4 B17 B14 29.9(9) . . . . ?
K1 S4 B17 B16 171.7(8) . . . . ?
K1 S4 B17 B18 -41.7(7) . . . . ?
K1 S4 B17 B20 -114.4(8) . . . . ?
K1 O1 C5 C6 -72.1(9) . . . . ?
K1 O1 C16 C15 74.4(9) . . . . ?
K1 O7 C17 C18 72.3(9) . . . . ?
K1 O7 C28 C27 -72.5(9) . . . . ?
K2 S1 B7 B6 -101.5(10) . . . . ?
K2 S1 B7 B10 -30.8(8) . . . . ?
K2 S1 B7 B8 40.4(8) . . . . ?
K2 S1 B7 B4 113.3(9) . . . . ?
K2 S1 B7 B3 -172.6(8) . . . . ?
K2 S2 B8 B9 104.6(8) . . . . ?
K2 S2 B8 B10 31.2(8) . . . . ?
K2 S2 B8 B5 175.9(9) . . . . ?
K2 S2 B8 B4 -110.4(8) . . . . ?
K2 S2 B8 B7 -40.3(8) . . . . ?
K2 O1 C5 C6 27.6(11) . . . . ?
K2 O1 C16 C15 -17.4(13) . . . . ?
K2 O2 C6 C5 66.3(7) . . . . ?
K2 O2 C29 C8 -66.8(8) . . . . ?
K2 O3 C8 C29 -30.6(11) . . . . ?
K2 O3 C9 C10 22.7(13) . . . . ?
K2 O4 C10 C9 71.6(9) . . . . ?
K2 O4 C11 C12 -69.8(9) . . . . ?
K2 O5 C12 C11 -20.1(13) . . . . ?
K2 O5 C13 C14 33.9(13) . . . . ?
K2 O6 C14 C13 67.0(12) . . . . ?
K2 O6 C15 C16 -69.0(9) . . . . ?
K3 S3 B18 B14 -111.8(9) . . . . ?
K3 S3 B18 B15 175.6(8) . . . . ?
K3 S3 B18 B17 -39.0(8) . . . . ?
K3 S3 B18 B19 103.5(8) . . . . ?
K3 S3 B18 B20 33.3(9) . . . . ?
K3 S4 B17 B13 -174.1(7) . . . . ?
K3 S4 B17 B14 115.1(8) . . . . ?
K3 S4 B17 B16 -103.1(8) . . . . ?
K3 S4 B17 B18 43.5(7) . . . . ?
K3 S4 B17 B20 -29.2(9) . . . . ?
K3 O7 C17 C18 -20.2(12) . . . . ?
K3 O7 C28 C27 25.9(12) . . . . ?
K3 O8 C18 C17 -71.2(9) . . . . ?
K3 O8 C19 C20 64.3(10) . . . . ?
K3 O9 C20 C19 36.1(11) . . . . ?
K3 O9 C21 C22 -23.0(12) . . . . ?
K3 O10 C22 C21 -71.1(10) . . . . ?
K3 O10 C23 C24 68.1(9) . . . . ?
K3 O11 C24 C23 21.3(13) . . . . ?
K3 O11 C25 C26 -31.4(11) . . . . ?
K3 O12 C26 C25 -64.9(10) . . . . ?
K3 O12 C27 C28 66.7(8) . . . . ?
S1 B7 B3 B6 111.4(10) . . . . ?
S1 B7 B3 B2 146.6(9) . . . . ?
S1 B7 B3 C1 -151.3(8) . . . . ?
S1 B7 B3 B4 -114.6(9) . . . . ?
S2 B8 B4 B5 -114.8(10) . . . . ?
S2 B8 B4 C1 -150.3(8) . . . . ?
S2 B8 B4 B7 108.1(9) . . . . ?
S2 B8 B4 B3 147.7(8) . . . . ?
S3 B18 B19 C4 -151.1(8) . . . . ?
S3 B18 B19 B11 147.9(9) . . . . ?
S3 B18 B19 B15 111.4(10) . . . . ?
S3 B18 B19 B20 -113.1(10) . . . . ?
S3 B18 B20 C4 148.9(8) . . . . ?
S3 B18 B20 B16 -147.4(8) . . . . ?
S3 B18 B20 B17 -110.9(9) . . . . ?
S3 B18 B20 B19 110.2(10) . . . . ?
S4 B17 B18 S3 -2.4(12) . . . . ?
S4 B17 B18 B14 111.6(8) . . . . ?
S4 B17 B18 B15 147.9(7) . . . . ?
S4 B17 B18 B19 -150.8(7) . . . . ?
S4 B17 B18 B20 -116.2(9) . . . . ?
S4 B17 B20 C4 -147.5(8) . . . . ?
S4 B17 B20 B16 -110.0(10) . . . . ?
S4 B17 B20 B18 109.1(9) . . . . ?
S4 B17 B20 B19 148.5(9) . . . . ?
O1 C5 C6 O2 -66.7(10) . . . . ?
O2 C29 C8 O3 66.5(11) . . . . ?
O3 C9 C10 O4 -65.2(13) . . . . ?
O4 C11 C12 O5 62.7(12) . . . . ?
O5 C13 C14 O6 -69.7(14) . . . . ?
O6 C15 C16 O1 62.3(13) . . . . ?
O7 C17 C18 O8 65.4(12) . . . . ?
O8 C19 C20 O9 -70.3(12) . . . . ?
O9 C21 C22 O10 66.0(13) . . . . ?
O10 C23 C24 O11 -63.3(13) . . . . ?
O11 C25 C26 O12 67.0(12) . . . . ?
O12 C27 C28 O7 -65.8(11) . . . . ?
O20 C45 C46 C47 -21(3) . . . . ?
O20 C45 C46 C23A -62.0(18) . . . . ?
O20 C48 C47 C46 27(2) . . . . ?
O20 C48 C23A C46 -44(2) . . . . ?
B9 B10 C2 B6 141.8(9) . . . . ?
B9 B10 C2 B1 35.7(9) . . . . ?
B9 B10 C2 B2 105.6(10) . . . . ?
B9 B10 B8 S2 113.4(10) . . . . ?
B9 B10 B8 B5 -38.2(8) . . . . ?
B9 B10 B8 B4 -97.9(9) . . . . ?
B9 B10 B8 B7 -136.8(9) . . . . ?
B9 B10 B7 S1 149.7(8) . . . . ?
B9 B10 B7 B6 -98.4(9) . . . . ?
B9 B10 B7 B8 38.7(8) . . . . ?
B9 B10 B7 B4 -1.1(10) . . . . ?
B9 B10 B7 B3 -61.8(9) . . . . ?
B9 C2 B1 B5 41.1(8) . . . . ?
B9 C2 B1 B2 142.5(9) . . . . ?
B9 C2 B1 C1 102.2(9) . . . . ?
B9 C2 B2 B6 106.6(10) . . . . ?
B9 C2 B2 B1 -35.6(9) . . . . ?
B9 C2 B2 C1 4.8(11) . . . . ?
B9 C2 B2 B3 66.9(12) . . . . ?
B9 B1 B5 B8 35.8(9) . . . . ?
B9 B1 B5 C1 135.1(9) . . . . ?
B9 B1 B5 B4 101.6(9) . . . . ?
B9 B1 B2 B6 0.0(12) . . . . ?
B9 B1 B2 C2 33.7(8) . . . . ?
B9 B1 B2 C1 -97.9(9) . . . . ?
B9 B1 B2 B3 -64.6(12) . . . . ?
B9 B1 C1 B5 -39.6(8) . . . . ?
B9 B1 C1 B2 101.8(10) . . . . ?
B9 B1 C1 B4 -3.4(12) . . . . ?
B9 B1 C1 B3 66.4(11) . . . . ?
B9 B5 B8 S2 -110.8(10) . . . . ?
B9 B5 B8 B10 39.6(8) . . . . ?
B9 B5 B8 B4 136.5(9) . . . . ?
B9 B5 B8 B7 100.4(8) . . . . ?
B9 B5 C1 B1 40.3(8) . . . . ?
B9 B5 C1 B2 2.6(11) . . . . ?
B9 B5 C1 B4 -102.6(8) . . . . ?
B9 B5 C1 B3 -65.5(10) . . . . ?
B9 B5 B4 B8 -39.8(8) . . . . ?
B9 B5 B4 C1 98.8(9) . . . . ?
B9 B5 B4 B7 1.2(11) . . . . ?
B9 B5 B4 B3 65.6(11) . . . . ?
B9 B8 B4 B5 36.2(7) . . . . ?
B9 B8 B4 C1 0.7(9) . . . . ?
B9 B8 B4 B7 -100.9(8) . . . . ?
B9 B8 B4 B3 -61.4(10) . . . . ?
B6 B10 C2 B9 -141.8(9) . . . . ?
B6 B10 C2 B1 -106.1(10) . . . . ?
B6 B10 C2 B2 -36.2(9) . . . . ?
B6 B10 B8 S2 -148.9(8) . . . . ?
B6 B10 B8 B9 97.7(9) . . . . ?
B6 B10 B8 B5 59.5(10) . . . . ?
B6 B10 B8 B4 -0.2(10) . . . . ?
B6 B10 B8 B7 -39.1(9) . . . . ?
B6 B10 B7 S1 -111.8(10) . . . . ?
B6 B10 B7 B8 137.1(9) . . . . ?
B6 B10 B7 B4 97.3(9) . . . . ?
B6 B10 B7 B3 36.7(8) . . . . ?
B6 C2 B1 B9 -106.1(10) . . . . ?
B6 C2 B1 B5 -65.0(12) . . . . ?
B6 C2 B1 B2 36.4(9) . . . . ?
B6 C2 B1 C1 -3.9(12) . . . . ?
B6 C2 B2 B1 -142.2(9) . . . . ?
B6 C2 B2 C1 -101.9(9) . . . . ?
B6 C2 B2 B3 -39.7(9) . . . . ?
B6 B2 C1 B1 -102.0(11) . . . . ?
B6 B2 C1 B5 -65.5(12) . . . . ?
B6 B2 C1 B4 4.4(13) . . . . ?
B6 B2 C1 B3 41.1(9) . . . . ?
B6 B2 B3 C1 -133.7(10) . . . . ?
B6 B2 B3 B4 -100.1(10) . . . . ?
B6 B2 B3 B7 -36.0(9) . . . . ?
B6 B7 B3 B2 35.2(9) . . . . ?
B6 B7 B3 C1 97.3(9) . . . . ?
B6 B7 B3 B4 134.0(9) . . . . ?
C3 B11 B12 C4 129.4(9) . . . . ?
C3 B11 B12 B13 33.3(8) . . . . ?
C3 B11 B12 B16 96.4(9) . . . . ?
C3 B11 B15 B14 -32.9(8) . . . . ?
C3 B11 B15 B18 -96.6(9) . . . . ?
C3 B11 B15 B19 -132.7(9) . . . . ?
C3 B11 B19 C4 -93.2(9) . . . . ?
C3 B11 B19 B15 41.1(8) . . . . ?
C3 B11 B19 B18 4.9(12) . . . . ?
C3 B11 B19 B20 -59.3(11) . . . . ?
C3 B12 B13 B14 33.7(8) . . . . ?
C3 B12 B13 B16 133.3(9) . . . . ?
C3 B12 B13 B17 97.8(9) . . . . ?
C3 B12 B16 C4 93.3(9) . . . . ?
C3 B12 B16 B13 -39.8(8) . . . . ?
C3 B12 B16 B17 -3.6(12) . . . . ?
C3 B12 B16 B20 59.9(10) . . . . ?
C3 B13 B14 B15 32.0(8) . . . . ?
C3 B13 B14 B17 135.0(8) . . . . ?
C3 B13 B14 B18 97.3(9) . . . . ?
C3 B13 B16 C4 -0.5(10) . . . . ?
C3 B13 B16 B12 39.3(8) . . . . ?
C3 B13 B16 B17 -101.4(8) . . . . ?
C3 B13 B16 B20 -61.1(10) . . . . ?
C3 B13 B17 S4 -151.7(7) . . . . ?
C3 B13 B17 B14 -39.7(7) . . . . ?
C3 B13 B17 B16 96.4(8) . . . . ?
C3 B13 B17 B18 -4.4(9) . . . . ?
C3 B13 B17 B20 56.8(8) . . . . ?
C3 B14 B15 B11 32.0(8) . . . . ?
C3 B14 B15 B18 135.1(9) . . . . ?
C3 B14 B15 B19 94.0(9) . . . . ?
C3 B14 B17 S4 147.5(8) . . . . ?
C3 B14 B17 B13 38.3(7) . . . . ?
C3 B14 B17 B16 0.2(11) . . . . ?
C3 B14 B17 B18 -101.6(8) . . . . ?
C3 B14 B17 B20 -61.2(10) . . . . ?
C3 B14 B18 S3 -150.4(8) . . . . ?
C3 B14 B18 B15 -39.8(8) . . . . ?
C3 B14 B18 B17 98.4(9) . . . . ?
C3 B14 B18 B19 -0.2(11) . . . . ?
C3 B14 B18 B20 58.2(10) . . . . ?
C3 B15 B18 S3 152.9(8) . . . . ?
C3 B15 B18 B14 38.8(8) . . . . ?
C3 B15 B18 B17 2.5(10) . . . . ?
C3 B15 B18 B19 -94.9(9) . . . . ?
C3 B15 B18 B20 -57.9(9) . . . . ?
C3 B15 B19 C4 -0.2(10) . . . . ?
C3 B15 B19 B11 -38.8(8) . . . . ?
C3 B15 B19 B18 101.6(9) . . . . ?
C3 B15 B19 B20 61.9(10) . . . . ?
C4 B11 B12 C3 -129.4(9) . . . . ?
C4 B11 B12 B13 -96.1(9) . . . . ?
C4 B11 B12 B16 -33.0(7) . . . . ?
C4 B11 B15 C3 93.4(10) . . . . ?
C4 B11 B15 B14 60.5(12) . . . . ?
C4 B11 B15 B18 -3.2(12) . . . . ?
C4 B11 B15 B19 -39.3(9) . . . . ?
C4 B11 B19 B15 134.3(9) . . . . ?
C4 B11 B19 B18 98.1(9) . . . . ?
C4 B11 B19 B20 33.9(8) . . . . ?
C4 B12 B13 C3 -93.1(9) . . . . ?
C4 B12 B13 B14 -59.4(10) . . . . ?
C4 B12 B13 B16 40.2(8) . . . . ?
C4 B12 B13 B17 4.7(10) . . . . ?
C4 B12 B16 B13 -133.1(8) . . . . ?
C4 B12 B16 B17 -96.9(9) . . . . ?
C4 B12 B16 B20 -33.4(8) . . . . ?
C4 B16 B17 S4 153.3(7) . . . . ?
C4 B16 B17 B13 -97.3(8) . . . . ?
C4 B16 B17 B14 -59.3(10) . . . . ?
C4 B16 B17 B18 2.5(10) . . . . ?
C4 B16 B17 B20 36.9(7) . . . . ?
C4 B16 B20 B17 -137.3(8) . . . . ?
C4 B16 B20 B18 -99.8(9) . . . . ?
C4 B16 B20 B19 -31.8(8) . . . . ?
C4 B19 B20 B16 31.5(8) . . . . ?
C4 B19 B20 B17 97.4(10) . . . . ?
C4 B19 B20 B18 136.9(9) . . . . ?
C5 O1 C16 C15 -171.1(9) . . . . ?
C6 O2 C29 C8 -179.1(8) . . . . ?
C29 O2 C6 C5 -178.7(8) . . . . ?
C8 O3 C9 C10 178.3(10) . . . . ?
C9 O3 C8 C29 172.8(10) . . . . ?
C10 O4 C11 C12 178.0(10) . . . . ?
C11 O4 C10 C9 -176.9(9) . . . . ?
C12 O5 C13 C14 -168.0(11) . . . . ?
C13 O5 C12 C11 -177.2(10) . . . . ?
C14 O6 C15 C16 179.3(10) . . . . ?
C15 O6 C14 C13 175.5(11) . . . . ?
C16 O1 C5 C6 -178.0(9) . . . . ?
C17 O7 C28 C27 179.8(10) . . . . ?
C18 O8 C19 C20 174.5(9) . . . . ?
C19 O8 C18 C17 175.7(9) . . . . ?
C20 O9 C21 C22 -176.6(9) . . . . ?
C21 O9 C20 C19 -169.5(9) . . . . ?
C22 O10 C23 C24 -179.9(10) . . . . ?
C23 O10 C22 C21 177.4(10) . . . . ?
C24 O11 C25 C26 172.9(10) . . . . ?
C25 O11 C24 C23 176.5(9) . . . . ?
C26 O12 C27 C28 179.2(8) . . . . ?
C27 O12 C26 C25 -175.6(9) . . . . ?
C28 O7 C17 C18 -174.0(9) . . . . ?
C42A C43A C44A O19A 23.3(10) . . . . ?
C45 O20 C48 K4B -137.3(12) . . . . ?
C45 O20 C48 C47 -41(2) . . . . ?
C45 O20 C48 C23A 11(2) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C45 C46 C23A C48 62.1(19) . . . . ?
C48 O20 C45 C46 31.2(18) . . . . ?
B10 B9 C2 B6 -37.3(9) . . . . ?
B10 B9 C2 B1 -142.5(9) . . . . ?
B10 B9 C2 B2 -106.1(10) . . . . ?
B10 B9 B1 C2 32.9(8) . . . . ?
B10 B9 B1 B5 -100.3(9) . . . . ?
B10 B9 B1 B2 0.1(11) . . . . ?
B10 B9 B1 C1 -61.0(10) . . . . ?
B10 B9 B5 B1 100.4(10) . . . . ?
B10 B9 B5 B8 -41.5(8) . . . . ?
B10 B9 B5 C1 60.9(10) . . . . ?
B10 B9 B5 B4 -1.8(11) . . . . ?
B10 B9 B8 S2 -111.8(10) . . . . ?
B10 B9 B8 B5 133.8(9) . . . . ?
B10 B9 B8 B4 96.9(8) . . . . ?
B10 B9 B8 B7 37.6(8) . . . . ?
B10 B6 C2 B9 37.6(9) . . . . ?
B10 B6 C2 B1 105.5(10) . . . . ?
B10 B6 C2 B2 142.4(9) . . . . ?
B10 B6 B2 C2 -33.9(9) . . . . ?
B10 B6 B2 B1 -0.2(12) . . . . ?
B10 B6 B2 C1 60.7(12) . . . . ?
B10 B6 B2 B3 101.5(9) . . . . ?
B10 B6 B7 S1 111.2(11) . . . . ?
B10 B6 B7 B8 -36.6(8) . . . . ?
B10 B6 B7 B4 -97.1(9) . . . . ?
B10 B6 B7 B3 -136.4(9) . . . . ?
B10 B6 B3 B2 -101.3(10) . . . . ?
B10 B6 B3 C1 -61.8(11) . . . . ?
B10 B6 B3 B4 -0.6(12) . . . . ?
B10 B6 B3 B7 40.2(8) . . . . ?
B10 C2 B1 B9 -36.6(9) . . . . ?
B10 C2 B1 B5 4.5(13) . . . . ?
B10 C2 B1 B2 106.0(10) . . . . ?
B10 C2 B1 C1 65.6(11) . . . . ?
B10 C2 B2 B6 36.4(9) . . . . ?
B10 C2 B2 B1 -105.8(10) . . . . ?
B10 C2 B2 C1 -65.4(11) . . . . ?
B10 C2 B2 B3 -3.3(13) . . . . ?
B10 B8 B4 B5 97.3(8) . . . . ?
B10 B8 B4 C1 61.8(9) . . . . ?
B10 B8 B4 B7 -39.8(7) . . . . ?
B10 B8 B4 B3 -0.2(10) . . . . ?
B10 B7 B3 B6 -36.7(8) . . . . ?
B10 B7 B3 B2 -1.5(11) . . . . ?
B10 B7 B3 C1 60.6(9) . . . . ?
B10 B7 B3 B4 97.3(8) . . . . ?
C2 B9 B10 B6 32.9(7) . . . . ?
C2 B9 B10 B8 136.9(9) . . . . ?
C2 B9 B10 B7 96.8(8) . . . . ?
C2 B9 B1 B5 -133.1(9) . . . . ?
C2 B9 B1 B2 -32.8(8) . . . . ?
C2 B9 B1 C1 -93.9(9) . . . . ?
C2 B9 B5 B1 39.9(8) . . . . ?
C2 B9 B5 B8 -101.9(9) . . . . ?
C2 B9 B5 C1 0.5(10) . . . . ?
C2 B9 B5 B4 -62.3(10) . . . . ?
C2 B9 B8 S2 -149.1(8) . . . . ?
C2 B9 B8 B10 -37.3(8) . . . . ?
C2 B9 B8 B5 96.5(9) . . . . ?
C2 B9 B8 B4 59.6(9) . . . . ?
C2 B9 B8 B7 0.3(11) . . . . ?
C2 B6 B10 B9 -33.3(8) . . . . ?
C2 B6 B10 B8 -96.3(9) . . . . ?
C2 B6 B10 B7 -136.4(9) . . . . ?
C2 B6 B2 B1 33.7(8) . . . . ?
C2 B6 B2 C1 94.6(10) . . . . ?
C2 B6 B2 B3 135.4(10) . . . . ?
C2 B6 B7 S1 150.1(9) . . . . ?
C2 B6 B7 B10 38.9(9) . . . . ?
C2 B6 B7 B8 2.3(12) . . . . ?
C2 B6 B7 B4 -58.3(11) . . . . ?
C2 B6 B7 B3 -97.5(11) . . . . ?
C2 B6 B3 B2 -38.5(9) . . . . ?
C2 B6 B3 C1 1.0(11) . . . . ?
C2 B6 B3 B4 62.1(11) . . . . ?
C2 B6 B3 B7 102.9(10) . . . . ?
C2 B10 B8 S2 150.6(8) . . . . ?
C2 B10 B8 B9 37.2(8) . . . . ?
C2 B10 B8 B5 -1.0(11) . . . . ?
C2 B10 B8 B4 -60.7(10) . . . . ?
C2 B10 B8 B7 -99.7(9) . . . . ?
C2 B10 B7 S1 -148.9(8) . . . . ?
C2 B10 B7 B6 -37.1(8) . . . . ?
C2 B10 B7 B8 100.0(9) . . . . ?
C2 B10 B7 B4 60.2(9) . . . . ?
C2 B10 B7 B3 -0.4(10) . . . . ?
C2 B1 B5 B9 -41.0(8) . . . . ?
C2 B1 B5 B8 -5.1(13) . . . . ?
C2 B1 B5 C1 94.1(9) . . . . ?
C2 B1 B5 B4 60.7(11) . . . . ?
C2 B1 B2 B6 -33.7(9) . . . . ?
C2 B1 B2 C1 -131.6(9) . . . . ?
C2 B1 B2 B3 -98.3(10) . . . . ?
C2 B1 C1 B5 -101.4(9) . . . . ?
C2 B1 C1 B2 40.1(8) . . . . ?
C2 B1 C1 B4 -65.2(11) . . . . ?
C2 B1 C1 B3 4.6(12) . . . . ?
C2 B2 C1 B1 -41.0(8) . . . . ?
C2 B2 C1 B5 -4.5(11) . . . . ?
C2 B2 C1 B4 65.4(11) . . . . ?
C2 B2 C1 B3 102.1(9) . . . . ?
C2 B2 B3 B6 38.9(9) . . . . ?
C2 B2 B3 C1 -94.8(10) . . . . ?
C2 B2 B3 B4 -61.2(12) . . . . ?
C2 B2 B3 B7 2.9(13) . . . . ?
B1 B9 B10 B6 -0.2(10) . . . . ?
B1 B9 B10 C2 -33.2(8) . . . . ?
B1 B9 B10 B8 103.7(9) . . . . ?
B1 B9 B10 B7 63.6(9) . . . . ?
B1 B9 C2 B6 105.2(11) . . . . ?
B1 B9 C2 B10 142.5(9) . . . . ?
B1 B9 C2 B2 36.4(9) . . . . ?
B1 B9 B5 B8 -141.8(10) . . . . ?
B1 B9 B5 C1 -39.5(8) . . . . ?
B1 B9 B5 B4 -102.2(10) . . . . ?
B1 B9 B8 S2 148.6(9) . . . . ?
B1 B9 B8 B10 -99.6(10) . . . . ?
B1 B9 B8 B5 34.2(9) . . . . ?
B1 B9 B8 B4 -2.7(11) . . . . ?
B1 B9 B8 B7 -62.0(11) . . . . ?
B1 C2 B2 B6 142.2(9) . . . . ?
B1 C2 B2 C1 40.3(8) . . . . ?
B1 C2 B2 B3 102.5(10) . . . . ?
B1 B5 B8 S2 -146.5(9) . . . . ?
B1 B5 B8 B9 -35.7(9) . . . . ?
B1 B5 B8 B10 3.9(12) . . . . ?
B1 B5 B8 B4 100.7(10) . . . . ?
B1 B5 B8 B7 64.6(11) . . . . ?
B1 B5 C1 B2 -37.7(9) . . . . ?
B1 B5 C1 B4 -142.8(9) . . . . ?
B1 B5 C1 B3 -105.7(10) . . . . ?
B1 B5 B4 B8 -105.1(9) . . . . ?
B1 B5 B4 C1 33.5(8) . . . . ?
B1 B5 B4 B7 -64.1(11) . . . . ?
B1 B5 B4 B3 0.4(11) . . . . ?
B1 B2 C1 B5 36.6(9) . . . . ?
B1 B2 C1 B4 106.4(10) . . . . ?
B1 B2 C1 B3 143.1(10) . . . . ?
B1 B2 B3 B6 101.3(11) . . . . ?
B1 B2 B3 C1 -32.5(9) . . . . ?
B1 B2 B3 B4 1.2(13) . . . . ?
B1 B2 B3 B7 65.3(12) . . . . ?
B1 C1 B4 B5 -35.4(8) . . . . ?
B1 C1 B4 B8 1.7(11) . . . . ?
B1 C1 B4 B7 69.0(11) . . . . ?
B1 C1 B4 B3 106.7(10) . . . . ?
B1 C1 B3 B6 -3.7(12) . . . . ?
B1 C1 B3 B2 36.4(10) . . . . ?
B1 C1 B3 B4 -105.4(10) . . . . ?
B1 C1 B3 B7 -68.1(11) . . . . ?
B5 B9 B10 B6 -62.0(10) . . . . ?
B5 B9 B10 C2 -95.0(9) . . . . ?
B5 B9 B10 B8 42.0(8) . . . . ?
B5 B9 B10 B7 1.8(11) . . . . ?
B5 B9 C2 B6 65.4(11) . . . . ?
B5 B9 C2 B10 102.7(8) . . . . ?
B5 B9 C2 B1 -39.8(8) . . . . ?
B5 B9 C2 B2 -3.4(11) . . . . ?
B5 B9 B1 C2 133.1(9) . . . . ?
B5 B9 B1 B2 100.4(10) . . . . ?
B5 B9 B1 C1 39.2(8) . . . . ?
B5 B9 B8 S2 114.4(10) . . . . ?
B5 B9 B8 B10 -133.8(9) . . . . ?
B5 B9 B8 B4 -36.9(7) . . . . ?
B5 B9 B8 B7 -96.2(9) . . . . ?
B5 B1 B2 B6 63.7(12) . . . . ?
B5 B1 B2 C2 97.4(10) . . . . ?
B5 B1 B2 C1 -34.3(9) . . . . ?
B5 B1 B2 B3 -0.9(13) . . . . ?
B5 B1 C1 B2 141.5(9) . . . . ?
B5 B1 C1 B4 36.2(8) . . . . ?
B5 B1 C1 B3 106.0(10) . . . . ?
B5 B8 B4 C1 -35.5(7) . . . . ?
B5 B8 B4 B7 -137.1(8) . . . . ?
B5 B8 B4 B3 -97.5(9) . . . . ?
B5 C1 B4 B8 37.0(7) . . . . ?
B5 C1 B4 B7 104.3(9) . . . . ?
B5 C1 B4 B3 142.1(9) . . . . ?
B5 C1 B3 B6 64.4(11) . . . . ?
B5 C1 B3 B2 104.5(10) . . . . ?
B5 C1 B3 B4 -37.3(8) . . . . ?
B5 C1 B3 B7 0.1(11) . . . . ?
B5 B4 B7 S1 -150.0(9) . . . . ?
B5 B4 B7 B6 59.1(11) . . . . ?
B5 B4 B7 B10 0.0(10) . . . . ?
B5 B4 B7 B8 -39.5(8) . . . . ?
B5 B4 B7 B3 97.6(9) . . . . ?
B5 B4 B3 B6 -63.9(11) . . . . ?
B5 B4 B3 B2 -0.9(11) . . . . ?
B5 B4 B3 C1 32.6(8) . . . . ?
B5 B4 B3 B7 -105.4(9) . . . . ?
B8 B9 B10 B6 -104.0(9) . . . . ?
B8 B9 B10 C2 -136.9(9) . . . . ?
B8 B9 B10 B7 -40.1(8) . . . . ?
B8 B9 C2 B6 1.2(12) . . . . ?
B8 B9 C2 B10 38.5(8) . . . . ?
B8 B9 C2 B1 -104.0(9) . . . . ?
B8 B9 C2 B2 -67.6(11) . . . . ?
B8 B9 B1 C2 97.6(9) . . . . ?
B8 B9 B1 B5 -35.5(9) . . . . ?
B8 B9 B1 B2 64.9(11) . . . . ?
B8 B9 B1 C1 3.7(12) . . . . ?
B8 B9 B5 B1 141.8(10) . . . . ?
B8 B9 B5 C1 102.4(9) . . . . ?
B8 B9 B5 B4 39.6(8) . . . . ?
B8 B10 C2 B9 -37.7(8) . . . . ?
B8 B10 C2 B6 104.0(9) . . . . ?
B8 B10 C2 B1 -2.1(12) . . . . ?
B8 B10 C2 B2 67.9(11) . . . . ?
B8 B10 B7 S1 111.1(9) . . . . ?
B8 B10 B7 B6 -137.1(9) . . . . ?
B8 B10 B7 B4 -39.8(7) . . . . ?
B8 B10 B7 B3 -100.4(9) . . . . ?
B8 B5 C1 B1 105.2(9) . . . . ?
B8 B5 C1 B2 67.5(11) . . . . ?
B8 B5 C1 B4 -37.7(7) . . . . ?
B8 B5 C1 B3 -0.6(11) . . . . ?
B8 B5 B4 C1 138.6(8) . . . . ?
B8 B5 B4 B7 41.0(8) . . . . ?
B8 B5 B4 B3 105.4(9) . . . . ?
B8 B4 B7 S1 -110.4(10) . . . . ?
B8 B4 B7 B6 98.7(9) . . . . ?
B8 B4 B7 B10 39.5(7) . . . . ?
B8 B4 B7 B3 137.1(9) . . . . ?
B8 B4 B3 B6 0.6(12) . . . . ?
B8 B4 B3 B2 63.5(11) . . . . ?
B8 B4 B3 C1 97.0(9) . . . . ?
B8 B4 B3 B7 -41.0(8) . . . . ?
B8 B7 B3 B6 -96.9(9) . . . . ?
B8 B7 B3 B2 -61.7(11) . . . . ?
B8 B7 B3 C1 0.4(10) . . . . ?
B8 B7 B3 B4 37.1(7) . . . . ?
B2 B6 B10 B9 0.2(11) . . . . ?
B2 B6 B10 C2 33.5(8) . . . . ?
B2 B6 B10 B8 -62.8(11) . . . . ?
B2 B6 B10 B7 -102.9(10) . . . . ?
B2 B6 C2 B9 -104.8(10) . . . . ?
B2 B6 C2 B10 -142.4(9) . . . . ?
B2 B6 C2 B1 -36.9(10) . . . . ?
B2 B6 B7 S1 -147.2(10) . . . . ?
B2 B6 B7 B10 101.6(11) . . . . ?
B2 B6 B7 B8 65.0(12) . . . . ?
B2 B6 B7 B4 4.4(12) . . . . ?
B2 B6 B7 B3 -34.8(10) . . . . ?
B2 B6 B3 C1 39.5(9) . . . . ?
B2 B6 B3 B4 100.7(10) . . . . ?
B2 B6 B3 B7 141.5(10) . . . . ?
B2 C2 B1 B9 -142.5(9) . . . . ?
B2 C2 B1 B5 -101.5(10) . . . . ?
B2 C2 B1 C1 -40.4(8) . . . . ?
B2 B1 B5 B9 -101.3(10) . . . . ?
B2 B1 B5 B8 -65.5(12) . . . . ?
B2 B1 B5 C1 33.8(9) . . . . ?
B2 B1 B5 B4 0.3(12) . . . . ?
B2 B1 C1 B5 -141.5(9) . . . . ?
B2 B1 C1 B4 -105.2(10) . . . . ?
B2 B1 C1 B3 -35.4(9) . . . . ?
B2 C1 B4 B5 -105.9(10) . . . . ?
B2 C1 B4 B8 -68.9(11) . . . . ?
B2 C1 B4 B7 -1.6(12) . . . . ?
B2 C1 B4 B3 36.1(9) . . . . ?
B2 C1 B3 B6 -40.1(9) . . . . ?
B2 C1 B3 B4 -141.9(10) . . . . ?
B2 C1 B3 B7 -104.5(10) . . . . ?
C1 B1 B5 B9 -135.1(9) . . . . ?
C1 B1 B5 B8 -99.3(10) . . . . ?
C1 B1 B5 B4 -33.4(8) . . . . ?
C1 B1 B2 B6 98.0(10) . . . . ?
C1 B1 B2 C2 131.6(9) . . . . ?
C1 B1 B2 B3 33.3(9) . . . . ?
C1 B5 B8 S2 149.7(8) . . . . ?
C1 B5 B8 B9 -99.6(9) . . . . ?
C1 B5 B8 B10 -59.9(10) . . . . ?
C1 B5 B8 B4 36.9(7) . . . . ?
C1 B5 B8 B7 0.8(10) . . . . ?
C1 B5 B4 B8 -138.6(8) . . . . ?
C1 B5 B4 B7 -97.6(9) . . . . ?
C1 B5 B4 B3 -33.1(8) . . . . ?
C1 B2 B3 B6 133.7(10) . . . . ?
C1 B2 B3 B4 33.6(9) . . . . ?
C1 B2 B3 B7 97.7(10) . . . . ?
C1 B4 B7 S1 149.2(9) . . . . ?
C1 B4 B7 B6 -1.8(11) . . . . ?
C1 B4 B7 B10 -60.9(10) . . . . ?
C1 B4 B7 B8 -100.4(9) . . . . ?
C1 B4 B7 B3 36.7(8) . . . . ?
C1 B4 B3 B6 -96.5(10) . . . . ?
C1 B4 B3 B2 -33.6(9) . . . . ?
C1 B4 B3 B7 -138.0(9) . . . . ?
B4 B5 B8 S2 112.8(10) . . . . ?
B4 B5 B8 B9 -136.5(9) . . . . ?
B4 B5 B8 B10 -96.9(8) . . . . ?
B4 B5 B8 B7 -36.1(7) . . . . ?
B4 B5 C1 B1 142.8(9) . . . . ?
B4 B5 C1 B2 105.2(9) . . . . ?
B4 B5 C1 B3 37.1(8) . . . . ?
B4 C1 B3 B6 101.7(9) . . . . ?
B4 C1 B3 B2 141.9(10) . . . . ?
B4 C1 B3 B7 37.4(8) . . . . ?
B4 B7 B3 B6 -134.0(9) . . . . ?
B4 B7 B3 B2 -98.9(10) . . . . ?
B4 B7 B3 C1 -36.7(7) . . . . ?
B7 B6 B10 B9 103.1(9) . . . . ?
B7 B6 B10 C2 136.4(9) . . . . ?
B7 B6 B10 B8 40.1(8) . . . . ?
B7 B6 C2 B9 -2.3(13) . . . . ?
B7 B6 C2 B10 -39.9(9) . . . . ?
B7 B6 C2 B1 65.6(13) . . . . ?
B7 B6 C2 B2 102.5(11) . . . . ?
B7 B6 B2 C2 -100.1(10) . . . . ?
B7 B6 B2 B1 -66.3(12) . . . . ?
B7 B6 B2 C1 -5.4(13) . . . . ?
B7 B6 B2 B3 35.3(9) . . . . ?
B7 B6 B3 B2 -141.5(10) . . . . ?
B7 B6 B3 C1 -101.9(9) . . . . ?
B7 B6 B3 B4 -40.8(8) . . . . ?
B7 B10 C2 B9 -103.3(8) . . . . ?
B7 B10 C2 B6 38.5(8) . . . . ?
B7 B10 C2 B1 -67.6(11) . . . . ?
B7 B10 C2 B2 2.4(12) . . . . ?
B7 B10 B8 S2 -109.8(10) . . . . ?
B7 B10 B8 B9 136.8(9) . . . . ?
B7 B10 B8 B5 98.6(9) . . . . ?
B7 B10 B8 B4 39.0(7) . . . . ?
B7 B8 B4 B5 137.1(8) . . . . ?
B7 B8 B4 C1 101.6(8) . . . . ?
B7 B8 B4 B3 39.6(8) . . . . ?
B7 B4 B3 B6 41.5(9) . . . . ?
B7 B4 B3 B2 104.5(10) . . . . ?
B7 B4 B3 C1 138.0(9) . . . . ?
B3 B6 B10 B9 63.5(11) . . . . ?
B3 B6 B10 C2 96.8(10) . . . . ?
B3 B6 B10 B8 0.5(12) . . . . ?
B3 B6 B10 B7 -39.6(9) . . . . ?
B3 B6 C2 B9 -66.0(12) . . . . ?
B3 B6 C2 B10 -103.6(9) . . . . ?
B3 B6 C2 B1 1.9(13) . . . . ?
B3 B6 C2 B2 38.8(9) . . . . ?
B3 B6 B2 C2 -135.4(10) . . . . ?
B3 B6 B2 B1 -101.7(10) . . . . ?
B3 B6 B2 C1 -40.8(9) . . . . ?
B3 B6 B7 S1 -112.4(11) . . . . ?
B3 B6 B7 B10 136.4(9) . . . . ?
B3 B6 B7 B8 99.8(9) . . . . ?
B3 B6 B7 B4 39.2(8) . . . . ?
B3 B2 C1 B1 -143.1(10) . . . . ?
B3 B2 C1 B5 -106.6(10) . . . . ?
B3 B2 C1 B4 -36.7(9) . . . . ?
B3 C1 B4 B5 -142.1(9) . . . . ?
B3 C1 B4 B8 -105.0(8) . . . . ?
B3 C1 B4 B7 -37.7(8) . . . . ?
B3 B4 B7 S1 112.5(11) . . . . ?
B3 B4 B7 B6 -38.5(8) . . . . ?
B3 B4 B7 B10 -97.6(8) . . . . ?
B3 B4 B7 B8 -137.1(9) . . . . ?
B11 C3 B12 C4 -41.4(8) . . . . ?
B11 C3 B12 B13 -142.1(10) . . . . ?
B11 C3 B12 B16 -101.6(10) . . . . ?
B11 C3 B13 B12 38.0(9) . . . . ?
B11 C3 B13 B14 -104.5(10) . . . . ?
B11 C3 B13 B16 -2.4(11) . . . . ?
B11 C3 B13 B17 -64.6(10) . . . . ?
B11 C3 B14 B13 108.3(9) . . . . ?
B11 C3 B14 B15 -36.6(9) . . . . ?
B11 C3 B14 B17 68.5(11) . . . . ?
B11 C3 B14 B18 3.5(12) . . . . ?
B11 C3 B15 B14 142.4(9) . . . . ?
B11 C3 B15 B18 102.8(9) . . . . ?
B11 C3 B15 B19 40.2(8) . . . . ?
B11 C4 B12 C3 42.0(8) . . . . ?
B11 C4 B12 B13 101.8(8) . . . . ?
B11 C4 B12 B16 142.5(8) . . . . ?
B11 C4 B16 B12 -37.4(9) . . . . ?
B11 C4 B16 B13 3.3(12) . . . . ?
B11 C4 B16 B17 66.7(11) . . . . ?
B11 C4 B16 B20 104.3(10) . . . . ?
B11 C4 B19 B15 -40.4(8) . . . . ?
B11 C4 B19 B18 -103.4(10) . . . . ?
B11 C4 B19 B20 -141.9(9) . . . . ?
B11 C4 B20 B16 -108.1(10) . . . . ?
B11 C4 B20 B17 -69.8(11) . . . . ?
B11 C4 B20 B18 -2.9(13) . . . . ?
B11 C4 B20 B19 37.1(10) . . . . ?
B11 B12 B13 C3 -33.3(8) . . . . ?
B11 B12 B13 B14 0.4(12) . . . . ?
B11 B12 B13 B16 100.0(10) . . . . ?
B11 B12 B13 B17 64.5(10) . . . . ?
B11 B12 B16 C4 32.4(8) . . . . ?
B11 B12 B16 B13 -100.7(9) . . . . ?
B11 B12 B16 B17 -64.5(11) . . . . ?
B11 B12 B16 B20 -1.0(11) . . . . ?
B11 B15 B18 S3 -147.6(9) . . . . ?
B11 B15 B18 B14 98.3(10) . . . . ?
B11 B15 B18 B17 61.9(10) . . . . ?
B11 B15 B18 B19 -35.5(9) . . . . ?
B11 B15 B18 B20 1.5(11) . . . . ?
B11 B15 B19 C4 38.6(8) . . . . ?
B11 B15 B19 B18 140.4(10) . . . . ?
B11 B15 B19 B20 100.7(11) . . . . ?
B11 B19 B20 C4 -33.0(8) . . . . ?
B11 B19 B20 B16 -1.5(11) . . . . ?
B11 B19 B20 B17 64.3(11) . . . . ?
B11 B19 B20 B18 103.9(9) . . . . ?
B12 C3 B11 C4 42.0(8) . . . . ?
B12 C3 B11 B15 143.2(10) . . . . ?
B12 C3 B11 B19 102.2(10) . . . . ?
B12 C3 B13 B14 -142.5(9) . . . . ?
B12 C3 B13 B16 -40.4(8) . . . . ?
B12 C3 B13 B17 -102.6(9) . . . . ?
B12 C3 B14 B13 37.1(9) . . . . ?
B12 C3 B14 B15 -107.8(10) . . . . ?
B12 C3 B14 B17 -2.7(12) . . . . ?
B12 C3 B14 B18 -67.6(11) . . . . ?
B12 C3 B15 B11 -37.0(10) . . . . ?
B12 C3 B15 B14 105.4(10) . . . . ?
B12 C3 B15 B18 65.8(11) . . . . ?
B12 C3 B15 B19 3.2(12) . . . . ?
B12 C4 B11 C3 -41.5(8) . . . . ?
B12 C4 B11 B15 -102.9(10) . . . . ?
B12 C4 B11 B19 -142.6(9) . . . . ?
B12 C4 B16 B13 40.8(8) . . . . ?
B12 C4 B16 B17 104.1(8) . . . . ?
B12 C4 B16 B20 141.8(8) . . . . ?
B12 C4 B19 B11 37.7(9) . . . . ?
B12 C4 B19 B15 -2.8(12) . . . . ?
B12 C4 B19 B18 -65.7(11) . . . . ?
B12 C4 B19 B20 -104.2(10) . . . . ?
B12 C4 B20 B16 -37.2(8) . . . . ?
B12 C4 B20 B17 1.1(11) . . . . ?
B12 C4 B20 B18 68.0(11) . . . . ?
B12 C4 B20 B19 108.0(9) . . . . ?
B12 B11 B15 C3 32.2(8) . . . . ?
B12 B11 B15 B14 -0.7(13) . . . . ?
B12 B11 B15 B18 -64.4(12) . . . . ?
B12 B11 B15 B19 -100.5(11) . . . . ?
B12 B11 B19 C4 -33.0(8) . . . . ?
B12 B11 B19 B15 101.3(10) . . . . ?
B12 B11 B19 B18 65.1(11) . . . . ?
B12 B11 B19 B20 0.9(11) . . . . ?
B12 B13 B14 C3 -32.8(8) . . . . ?
B12 B13 B14 B15 -0.8(12) . . . . ?
B12 B13 B14 B17 102.1(9) . . . . ?
B12 B13 B14 B18 64.5(10) . . . . ?
B12 B13 B16 C4 -39.8(8) . . . . ?
B12 B13 B16 B17 -140.7(9) . . . . ?
B12 B13 B16 B20 -100.4(9) . . . . ?
B12 B13 B17 S4 147.4(7) . . . . ?
B12 B13 B17 B14 -100.6(8) . . . . ?
B12 B13 B17 B16 35.5(8) . . . . ?
B12 B13 B17 B18 -65.3(9) . . . . ?
B12 B13 B17 B20 -4.1(9) . . . . ?
B12 B16 B17 S4 -145.2(8) . . . . ?
B12 B16 B17 B13 -35.9(8) . . . . ?
B12 B16 B17 B14 2.1(12) . . . . ?
B12 B16 B17 B18 64.0(11) . . . . ?
B12 B16 B17 B20 98.4(10) . . . . ?
B12 B16 B20 C4 33.4(8) . . . . ?
B12 B16 B20 B17 -103.9(8) . . . . ?
B12 B16 B20 B18 -66.5(10) . . . . ?
B12 B16 B20 B19 1.6(11) . . . . ?
B13 C3 B11 C4 4.2(12) . . . . ?
B13 C3 B11 B12 -37.9(9) . . . . ?
B13 C3 B11 B15 105.3(10) . . . . ?
B13 C3 B11 B19 64.4(11) . . . . ?
B13 C3 B12 C4 100.7(9) . . . . ?
B13 C3 B12 B11 142.1(10) . . . . ?
B13 C3 B12 B16 40.5(8) . . . . ?
B13 C3 B14 B15 -144.9(9) . . . . ?
B13 C3 B14 B17 -39.8(8) . . . . ?
B13 C3 B14 B18 -104.7(9) . . . . ?
B13 C3 B15 B11 -108.5(9) . . . . ?
B13 C3 B15 B14 34.0(8) . . . . ?
B13 C3 B15 B18 -5.7(11) . . . . ?
B13 C3 B15 B19 -68.3(10) . . . . ?
B13 B12 B16 C4 133.1(8) . . . . ?
B13 B12 B16 B17 36.2(8) . . . . ?
B13 B12 B16 B20 99.7(8) . . . . ?
B13 B14 B15 C3 -31.1(8) . . . . ?
B13 B14 B15 B11 0.9(12) . . . . ?
B13 B14 B15 B18 104.0(10) . . . . ?
B13 B14 B15 B19 62.9(11) . . . . ?
B13 B14 B17 S4 109.2(9) . . . . ?
B13 B14 B17 B16 -38.1(8) . . . . ?
B13 B14 B17 B18 -139.9(8) . . . . ?
B13 B14 B17 B20 -99.5(8) . . . . ?
B13 B14 B18 S3 148.2(8) . . . . ?
B13 B14 B18 B15 -101.2(9) . . . . ?
B13 B14 B18 B17 37.1(7) . . . . ?
B13 B14 B18 B19 -61.5(10) . . . . ?
B13 B14 B18 B20 -3.1(10) . . . . ?
B13 B16 B17 S4 -109.4(9) . . . . ?
B13 B16 B17 B14 38.0(8) . . . . ?
B13 B16 B17 B18 99.8(8) . . . . ?
B13 B16 B17 B20 134.2(8) . . . . ?
B13 B16 B20 C4 96.5(8) . . . . ?
B13 B16 B20 B17 -40.8(7) . . . . ?
B13 B16 B20 B18 -3.3(11) . . . . ?
B13 B16 B20 B19 64.7(10) . . . . ?
B13 B17 B18 S3 -149.2(7) . . . . ?
B13 B17 B18 B14 -35.2(7) . . . . ?
B13 B17 B18 B15 1.1(9) . . . . ?
B13 B17 B18 B19 62.4(9) . . . . ?
B13 B17 B18 B20 97.0(8) . . . . ?
B13 B17 B20 C4 1.9(9) . . . . ?
B13 B17 B20 B16 39.5(7) . . . . ?
B13 B17 B20 B18 -101.5(8) . . . . ?
B13 B17 B20 B19 -62.0(11) . . . . ?
B14 C3 B11 C4 -65.5(10) . . . . ?
B14 C3 B11 B12 -107.5(10) . . . . ?
B14 C3 B11 B15 35.7(9) . . . . ?
B14 C3 B11 B19 -5.2(12) . . . . ?
B14 C3 B12 C4 64.2(11) . . . . ?
B14 C3 B12 B11 105.5(10) . . . . ?
B14 C3 B12 B13 -36.6(9) . . . . ?
B14 C3 B12 B16 3.9(12) . . . . ?
B14 C3 B13 B12 142.5(9) . . . . ?
B14 C3 B13 B16 102.1(9) . . . . ?
B14 C3 B13 B17 39.9(7) . . . . ?
B14 C3 B15 B11 -142.4(9) . . . . ?
B14 C3 B15 B18 -39.6(8) . . . . ?
B14 C3 B15 B19 -102.2(9) . . . . ?
B14 B13 B16 C4 61.8(10) . . . . ?
B14 B13 B16 B12 101.6(9) . . . . ?
B14 B13 B16 B17 -39.1(8) . . . . ?
B14 B13 B16 B20 1.2(10) . . . . ?
B14 B13 B17 S4 -112.0(8) . . . . ?
B14 B13 B17 B16 136.1(8) . . . . ?
B14 B13 B17 B18 35.3(7) . . . . ?
B14 B13 B17 B20 96.5(8) . . . . ?
B14 B15 B18 S3 114.1(10) . . . . ?
B14 B15 B18 B17 -36.3(7) . . . . ?
B14 B15 B18 B19 -133.7(9) . . . . ?
B14 B15 B18 B20 -96.7(9) . . . . ?
B14 B15 B19 C4 -60.8(10) . . . . ?
B14 B15 B19 B11 -99.4(10) . . . . ?
B14 B15 B19 B18 41.0(8) . . . . ?
B14 B15 B19 B20 1.3(12) . . . . ?
B14 B17 B18 S3 -114.0(9) . . . . ?
B14 B17 B18 B15 36.3(7) . . . . ?
B14 B17 B18 B19 97.6(9) . . . . ?
B14 B17 B18 B20 132.2(8) . . . . ?
B14 B17 B20 C4 62.7(9) . . . . ?
B14 B17 B20 B16 100.2(8) . . . . ?
B14 B17 B20 B18 -40.7(8) . . . . ?
B14 B17 B20 B19 -1.3(12) . . . . ?
B14 B18 B19 C4 58.0(10) . . . . ?
B14 B18 B19 B11 -2.9(11) . . . . ?
B14 B18 B19 B15 -39.5(8) . . . . ?
B14 B18 B19 B20 96.0(9) . . . . ?
B14 B18 B20 C4 -59.7(10) . . . . ?
B14 B18 B20 B16 3.9(11) . . . . ?
B14 B18 B20 B17 40.4(7) . . . . ?
B14 B18 B20 B19 -98.5(9) . . . . ?
B15 C3 B11 C4 -101.2(9) . . . . ?
B15 C3 B11 B12 -143.2(10) . . . . ?
B15 C3 B11 B19 -41.0(8) . . . . ?
B15 C3 B12 C4 -4.6(12) . . . . ?
B15 C3 B12 B11 36.8(10) . . . . ?
B15 C3 B12 B13 -105.3(10) . . . . ?
B15 C3 B12 B16 -64.8(11) . . . . ?
B15 C3 B13 B12 109.0(9) . . . . ?
B15 C3 B13 B14 -33.5(8) . . . . ?
B15 C3 B13 B16 68.6(10) . . . . ?
B15 C3 B13 B17 6.4(10) . . . . ?
B15 C3 B14 B13 144.9(9) . . . . ?
B15 C3 B14 B17 105.1(9) . . . . ?
B15 C3 B14 B18 40.1(8) . . . . ?
B15 B11 B12 C3 -33.2(9) . . . . ?
B15 B11 B12 C4 96.3(10) . . . . ?
B15 B11 B12 B13 0.2(12) . . . . ?
B15 B11 B12 B16 63.2(11) . . . . ?
B15 B11 B19 C4 -134.3(9) . . . . ?
B15 B11 B19 B18 -36.2(9) . . . . ?
B15 B11 B19 B20 -100.4(10) . . . . ?
B15 B14 B17 S4 -149.2(8) . . . . ?
B15 B14 B17 B13 101.6(10) . . . . ?
B15 B14 B17 B16 63.5(11) . . . . ?
B15 B14 B17 B18 -38.3(8) . . . . ?
B15 B14 B17 B20 2.1(11) . . . . ?
B15 B14 B18 S3 -110.6(10) . . . . ?
B15 B14 B18 B17 138.2(8) . . . . ?
B15 B14 B18 B19 39.6(8) . . . . ?
B15 B14 B18 B20 98.0(8) . . . . ?
B15 B18 B19 C4 97.5(10) . . . . ?
B15 B18 B19 B11 36.6(9) . . . . ?
B15 B18 B19 B20 135.5(9) . . . . ?
B15 B18 B20 C4 0.7(11) . . . . ?
B15 B18 B20 B16 64.3(10) . . . . ?
B15 B18 B20 B17 100.8(8) . . . . ?
B15 B18 B20 B19 -38.1(8) . . . . ?
B15 B19 B20 C4 -97.4(10) . . . . ?
B15 B19 B20 B16 -65.9(11) . . . . ?
B15 B19 B20 B17 0.0(12) . . . . ?
B15 B19 B20 B18 39.5(8) . . . . ?
B16 C4 B11 C3 -4.5(12) . . . . ?
B16 C4 B11 B12 37.0(9) . . . . ?
B16 C4 B11 B15 -65.9(12) . . . . ?
B16 C4 B11 B19 -105.6(10) . . . . ?
B16 C4 B12 C3 -100.5(9) . . . . ?
B16 C4 B12 B11 -142.5(8) . . . . ?
B16 C4 B12 B13 -40.7(7) . . . . ?
B16 C4 B19 B11 108.2(10) . . . . ?
B16 C4 B19 B15 67.7(10) . . . . ?
B16 C4 B19 B18 4.8(12) . . . . ?
B16 C4 B19 B20 -33.7(9) . . . . ?
B16 C4 B20 B17 38.3(7) . . . . ?
B16 C4 B20 B18 105.1(9) . . . . ?
B16 C4 B20 B19 145.2(9) . . . . ?
B16 B12 B13 C3 -133.3(9) . . . . ?
B16 B12 B13 B14 -99.6(10) . . . . ?
B16 B12 B13 B17 -35.5(8) . . . . ?
B16 B13 B14 C3 -96.1(8) . . . . ?
B16 B13 B14 B15 -64.1(11) . . . . ?
B16 B13 B14 B17 38.9(7) . . . . ?
B16 B13 B14 B18 1.3(11) . . . . ?
B16 B13 B17 S4 111.9(9) . . . . ?
B16 B13 B17 B14 -136.1(8) . . . . ?
B16 B13 B17 B18 -100.8(8) . . . . ?
B16 B13 B17 B20 -39.6(7) . . . . ?
B16 B17 B18 S3 148.5(8) . . . . ?
B16 B17 B18 B14 -97.5(8) . . . . ?
B16 B17 B18 B15 -61.2(9) . . . . ?
B16 B17 B18 B19 0.1(10) . . . . ?
B16 B17 B18 B20 34.7(8) . . . . ?
B16 B17 B20 C4 -37.5(7) . . . . ?
B16 B17 B20 B18 -140.9(8) . . . . ?
B16 B17 B20 B19 -101.5(10) . . . . ?
B17 B13 B14 C3 -135.0(8) . . . . ?
B17 B13 B14 B15 -103.0(10) . . . . ?
B17 B13 B14 B18 -37.6(8) . . . . ?
B17 B13 B16 C4 100.9(9) . . . . ?
B17 B13 B16 B12 140.7(9) . . . . ?
B17 B13 B16 B20 40.3(7) . . . . ?
B17 B14 B15 C3 -96.2(9) . . . . ?
B17 B14 B15 B11 -64.2(12) . . . . ?
B17 B14 B15 B18 38.9(8) . . . . ?
B17 B14 B15 B19 -2.2(12) . . . . ?
B17 B14 B18 S3 111.2(9) . . . . ?
B17 B14 B18 B15 -138.2(8) . . . . ?
B17 B14 B18 B19 -98.6(8) . . . . ?
B17 B14 B18 B20 -40.2(7) . . . . ?
B17 B16 B20 C4 137.3(8) . . . . ?
B17 B16 B20 B18 37.5(8) . . . . ?
B17 B16 B20 B19 105.5(9) . . . . ?
B17 B18 B19 C4 -2.8(11) . . . . ?
B17 B18 B19 B11 -63.7(10) . . . . ?
B17 B18 B19 B15 -100.3(8) . . . . ?
B17 B18 B19 B20 35.3(8) . . . . ?
B17 B18 B20 C4 -100.1(9) . . . . ?
B17 B18 B20 B16 -36.5(8) . . . . ?
B17 B18 B20 B19 -138.9(9) . . . . ?
B18 B14 B15 C3 -135.1(9) . . . . ?
B18 B14 B15 B11 -103.1(10) . . . . ?
B18 B14 B15 B19 -41.1(8) . . . . ?
B18 B14 B17 S4 -110.9(9) . . . . ?
B18 B14 B17 B13 139.9(8) . . . . ?
B18 B14 B17 B16 101.8(8) . . . . ?
B18 B14 B17 B20 40.4(7) . . . . ?
B18 B15 B19 C4 -101.8(9) . . . . ?
B18 B15 B19 B11 -140.4(10) . . . . ?
B18 B15 B19 B20 -39.6(8) . . . . ?
B18 B17 B20 C4 103.4(8) . . . . ?
B18 B17 B20 B16 140.9(8) . . . . ?
B18 B17 B20 B19 39.4(9) . . . . ?
B18 B19 B20 C4 -136.9(9) . . . . ?
B18 B19 B20 B16 -105.4(9) . . . . ?
B18 B19 B20 B17 -39.6(9) . . . . ?
B19 C4 B11 C3 101.1(9) . . . . ?
B19 C4 B11 B12 142.6(9) . . . . ?
B19 C4 B11 B15 39.7(9) . . . . ?
B19 C4 B12 C3 4.4(12) . . . . ?
B19 C4 B12 B11 -37.6(9) . . . . ?
B19 C4 B12 B13 64.3(11) . . . . ?
B19 C4 B12 B16 105.0(9) . . . . ?
B19 C4 B16 B12 -108.7(9) . . . . ?
B19 C4 B16 B13 -68.0(11) . . . . ?
B19 C4 B16 B17 -4.6(11) . . . . ?
B19 C4 B16 B20 33.0(8) . . . . ?
B19 C4 B20 B16 -145.2(9) . . . . ?
B19 C4 B20 B17 -106.9(9) . . . . ?
B19 C4 B20 B18 -40.1(9) . . . . ?
B19 B11 B12 C3 -96.3(9) . . . . ?
B19 B11 B12 C4 33.1(8) . . . . ?
B19 B11 B12 B13 -63.0(11) . . . . ?
B19 B11 B12 B16 0.1(11) . . . . ?
B19 B11 B15 C3 132.7(9) . . . . ?
B19 B11 B15 B14 99.8(10) . . . . ?
B19 B11 B15 B18 36.1(9) . . . . ?
B19 B15 B18 S3 -112.1(10) . . . . ?
B19 B15 B18 B14 133.7(9) . . . . ?
B19 B15 B18 B17 97.4(8) . . . . ?
B19 B15 B18 B20 37.0(8) . . . . ?
B19 B18 B20 C4 38.8(9) . . . . ?
B19 B18 B20 B16 102.4(10) . . . . ?
B19 B18 B20 B17 138.9(9) . . . . ?
B20 C4 B11 C3 65.2(11) . . . . ?
B20 C4 B11 B12 106.7(10) . . . . ?
B20 C4 B11 B15 3.8(13) . . . . ?
B20 C4 B11 B19 -35.9(9) . . . . ?
B20 C4 B12 C3 -63.5(11) . . . . ?
B20 C4 B12 B11 -105.5(9) . . . . ?
B20 C4 B12 B13 -3.6(11) . . . . ?
B20 C4 B12 B16 37.1(8) . . . . ?
B20 C4 B16 B12 -141.8(8) . . . . ?
B20 C4 B16 B13 -101.0(8) . . . . ?
B20 C4 B16 B17 -37.7(7) . . . . ?
B20 C4 B19 B11 141.9(9) . . . . ?
B20 C4 B19 B15 101.5(9) . . . . ?
B20 C4 B19 B18 38.5(8) . . . . ?
B20 B16 B17 S4 116.4(9) . . . . ?
B20 B16 B17 B13 -134.2(8) . . . . ?
B20 B16 B17 B14 -96.3(8) . . . . ?
B20 B16 B17 B18 -34.4(7) . . . . ?
B20 B17 B18 S3 113.8(10) . . . . ?
B20 B17 B18 B14 -132.2(8) . . . . ?
B20 B17 B18 B15 -95.9(8) . . . . ?
B20 B17 B18 B19 -34.6(8) . . . . ?
B20 B18 B19 C4 -38.1(8) . . . . ?
B20 B18 B19 B11 -99.0(10) . . . . ?
B20 B18 B19 B15 -135.5(9) . . . . ?
K4B O20 C45 C46 -86.4(16) . . . . ?
K4B O20 C48 C47 95.8(16) . . . . ?
K4B C48 C47 C46 84.9(16) . . . . ?
K4B O13A C29A C30A -38.8(14) . . . . ?
K4B O13A C40A C39A 51.5(15) . . . . ?
K4B O14A C30A C29A -53.9(15) . . . . ?
K4B O14A C31A C32A 44.0(17) . . . . ?
K4B O15A C32A C31A 54.9(15) . . . . ?
K4B O15A C33A C34A -57.1(10) . . . . ?
K4B O16A C34A C33A -41.4(16) . . . . ?
K4B O16A C35A C36A 58.6(16) . . . . ?
K4B O17A C36A C35A 41.5(18) . . . . ?
K4B O17A C37A C38A -44.7(15) . . . . ?
K4B O18A C38A C37A -44.7(15) . . . . ?
K4B O18A C39A C40A 46.5(16) . . . . ?
K4B O19A C41A C42A 127.7(7) . . . . ?
K4B O19A C44A C43A -139.8(7) . . . . ?
O13A C29A C30A O14A 62.4(17) . . . . ?
O14A C31A C32A O15A -70.0(19) . . . . ?
O15A C33A C34A O16A 66.7(15) . . . . ?
O16A C35A C36A O17A -65.1(17) . . . . ?
O17A C37A C38A O18A 58.7(17) . . . . ?
O18A C39A C40A O13A -66.7(18) . . . . ?
C29A O13A C40A C39A -170.5(13) . . . . ?
C30A O14A C31A C32A 173.3(15) . . . . ?
C31A O14A C30A C29A 178.9(14) . . . . ?
C32A O15A C33A C34A 178.9(13) . . . . ?
C33A O15A C32A C31A 177.5(11) . . . . ?
C34A O16A C35A C36A -166.1(14) . . . . ?
C35A O16A C34A C33A -175.2(14) . . . . ?
C36A O17A C37A C38A 170.9(14) . . . . ?
C37A O17A C36A C35A -173.5(14) . . . . ?
C38A O18A C39A C40A -179.4(13) . . . . ?
C39A O18A C38A C37A -179.5(14) . . . . ?
C40A O13A C29A C30A -175.0(13) . . . . ?
C41A C42A C43A C44A -31.3(10) . . . . ?
C41A O19A C44A C43A -2.3(10) . . . . ?
C43A C42A C41A K4B 82.8(10) . . . . ?
C43A C42A C41A O19A 31.8(11) . . . . ?
C44A O19A C41A C42A -19.7(11) . . . . ?
C44A O19A C41A K4B -147.3(9) . . . . ?
K4A O20 C45 C46 -106.9(15) . . . . ?
K4A O20 C48 C23A 157.2(15) . . . . ?
K4A O13B C29B C30B -55(2) . . . . ?
K4A O13B C40B C39B 37(5) . . . . ?
K4A O14B C30B C29B -54(2) . . . . ?
K4A O14B C31B C32B 45(4) . . . . ?
K4A O15B C32B C31B 46(3) . . . . ?
K4A O15B C33B C34B -53(3) . . . . ?
K4A O16B C34B C33B -50(4) . . . . ?
K4A O16B C35B C36B 25(5) . . . . ?
K4A O17B C36B C35B 58(4) . . . . ?
K4A O17B C37B C38B 1(5) . . . . ?
K4A O18B C38B C37B 48(4) . . . . ?
K4A O18B C39B C40B 57(4) . . . . ?
K4A O19B C41B C42B 98(4) . . . . ?
K4A O19B C44B C42A -81.4(18) . . . . ?
K4A C41B C42B C42A 68(3) . . . . ?
O13B C29B C30B O14B 73(3) . . . . ?
O14B C31B C32B O15B -59(4) . . . . ?
O15B C33B C34B O16B 68(4) . . . . ?
O16B C35B C36B K4A -16(3) . . . . ?
O16B C35B C36B O17B -57(5) . . . . ?
O17B C37B C38B O18B -31(5) . . . . ?
O18B C39B C40B O13B -60(5) . . . . ?
O19B C41B C42B C42A 17(4) . . . . ?
C29B O13B C40B C39B 175(3) . . . . ?
C30B O14B C31B C32B 173(3) . . . . ?
C31B O14B C30B C29B 172(3) . . . . ?
C32B O15B C33B C34B -179(2) . . . . ?
C33B O15B C32B C31B 171(3) . . . . ?
C34B O16B C35B C36B 180(4) . . . . ?
C35B O16B C34B C33B 154(4) . . . . ?
C36B O17B C37B C38B -123(4) . . . . ?
C37B O17B C36B K4A 128(4) . . . . ?
C37B O17B C36B C35B -174(3) . . . . ?
C38B O18B C39B C40B -120(4) . . . . ?
C39B O18B C38B C37B -136(3) . . . . ?
C40B O13B C29B C30B 162(3) . . . . ?
C41B O19B C44B C42A 45(2) . . . . ?
C42B C42A C44B O19B -33(3) . . . . ?
C44B C42A C42B C41B 10(4) . . . . ?
C44B O19B C41B K4A -134.3(16) . . . . ?
C44B O19B C41B C42B -37(4) . . . . ?
O21 C49 C50 C51 4.2(16) . . . . ?
C49 O21 C52 C51 -31.7(13) . . . . ?
C49 C50 C51 C52 -23.3(15) . . . . ?
C50 C51 C52 O21 33.6(14) . . . . ?
C52 O21 C49 C50 17.7(15) . . . . ?
O22 C53 C54 C55 31.1(11) . . . . ?
C53 O22 C56 C55 -14.3(18) . . . . ?
C53 C54 C55 C56 -38.6(5) . . . . ?
C54 C55 C56 O22 33.4(12) . . . . ?
C56 O22 C53 C54 -11.0(18) . . . . ?
O23 C57 C58 C59 -1.2(14) . . . . ?
C57 O23 C60 C59 -35.5(13) . . . . ?
C57 C58 C59 C60 -19.1(13) . . . . ?
C58 C59 C60 O23 34.2(13) . . . . ?
C60 O23 C57 C58 22.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
