# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1059942'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H54 B2 O4'
_chemical_formula_sum            'C64 H54 B2 O4'
_chemical_formula_weight         908.69

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.553(5)
_cell_length_b                   12.357(7)
_cell_length_c                   12.549(8)
_cell_angle_alpha                83.18(4)
_cell_angle_beta                 74.39(2)
_cell_angle_gamma                84.51(4)
_cell_volume                     1117.6(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1629
_cell_measurement_theta_min      3.1411
_cell_measurement_theta_max      25.0250

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  
;
RIGAKU diffractometer equipped with a MicroMax-007 generator,
VariMax-Mo optics, and a Saturn70 CCD detector (44 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            7610
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             3847
_reflns_number_gt                1622
_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       'Rigaku CrystalClear'
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3847
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.000
_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
B1 B -0.0035(7) 0.3948(4) 0.5644(5) 0.0207(12) Uani 1 1 d . . . . .
C1 C 0.0747(6) 0.3994(3) 0.4382(4) 0.0166(10) Uani 1 1 d . . . . .
C2 C 0.1358(5) 0.3024(3) 0.3880(4) 0.0179(10) Uani 1 1 d . . . . .
C3 C 0.1587(6) 0.3095(3) 0.2678(4) 0.0168(10) Uani 1 1 d . . . . .
C4 C 0.1555(6) 0.2163(3) 0.2131(4) 0.0246(11) Uani 1 1 d . . . . .
H1 H 0.1550 0.1464 0.2539 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1531(6) 0.2225(3) 0.1041(4) 0.0243(11) Uani 1 1 d . . . . .
H2 H 0.1509 0.1577 0.0707 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1539(6) 0.3228(3) 0.0421(4) 0.0296(12) Uani 1 1 d . . . . .
H3 H 0.1537 0.3273 -0.0340 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1548(6) 0.4155(3) 0.0915(4) 0.0259(11) Uani 1 1 d . . . . .
H25 H 0.1516 0.4840 0.0486 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1603(6) 0.4140(3) 0.2037(4) 0.0202(10) Uani 1 1 d . . . . .
C9 C 0.1403(5) 0.5131(3) 0.2587(4) 0.0171(10) Uani 1 1 d . . . . .
C10 C 0.0775(6) 0.5033(3) 0.3740(4) 0.0176(10) Uani 1 1 d . . . . .
C11 C -0.0076(5) 0.2860(3) 0.6316(4) 0.0156(10) Uani 1 1 d . . . . .
C12 C 0.0736(5) 0.1916(3) 0.5783(3) 0.0153(10) Uani 1 1 d . . . . .
C13 C 0.1540(6) 0.1993(3) 0.4591(4) 0.0176(10) Uani 1 1 d . . . . .
C14 C 0.2577(6) 0.1086(3) 0.4175(4) 0.0216(11) Uani 1 1 d . . . . .
H4 H 0.3215 0.1132 0.3409 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2740(5) 0.0081(3) 0.4839(4) 0.0187(10) Uani 1 1 d . . . . .
H5 H 0.3453 -0.0526 0.4506 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1891(5) -0.0015(3) 0.5934(4) 0.0175(10) Uani 1 1 d . . . . .
C17 C 0.0824(5) 0.0899(3) 0.6449(4) 0.0171(10) Uani 1 1 d . . . . .
C18 C -0.0141(5) 0.0826(3) 0.7555(4) 0.0187(10) Uani 1 1 d . . . . .
H6 H -0.0174 0.0134 0.7977 0.022 Uiso 1 1 calc R U . . .
C19 C -0.1085(5) 0.1747(3) 0.8086(3) 0.0160(10) Uani 1 1 d . . . . .
C20 C -0.2204(6) 0.1647(3) 0.9210(4) 0.0192(10) Uani 1 1 d . . . . .
C21 C -0.3094(6) 0.2557(3) 0.9672(4) 0.0210(11) Uani 1 1 d . . . . .
H7 H -0.3894 0.2491 1.0401 0.025 Uiso 1 1 calc R U . . .
C22 C -0.2837(6) 0.3594(3) 0.9079(4) 0.0208(10) Uani 1 1 d . . . . .
H8 H -0.3482 0.4212 0.9426 0.025 Uiso 1 1 calc R U . . .
C23 C -0.1691(6) 0.3762(3) 0.8014(4) 0.0193(10) Uani 1 1 d . . . . .
C24 C -0.0914(6) 0.2798(3) 0.7465(4) 0.0169(10) Uani 1 1 d . . . . .
O1 O 0.2043(4) -0.09381(19) 0.6641(2) 0.0230(8) Uani 1 1 d . . . . .
C25 C 0.2944(6) -0.1912(3) 0.6138(4) 0.0178(10) Uani 1 1 d . . . . .
H9 H 0.4172 -0.1753 0.5644 0.021 Uiso 1 1 calc R U . . .
H10 H 0.2199 -0.2171 0.5691 0.021 Uiso 1 1 calc R U . . .
C26 C 0.3139(6) -0.2774(3) 0.7070(4) 0.0299(12) Uani 1 1 d . . . . .
H11 H 0.4040 -0.2555 0.7435 0.036 Uiso 1 1 calc R U . . .
H12 H 0.1938 -0.2823 0.7632 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3767(7) -0.3883(3) 0.6656(5) 0.0407(14) Uani 1 1 d . . . . .
H13 H 0.5029 -0.3856 0.6159 0.049 Uiso 1 1 calc R U . . .
H14 H 0.2945 -0.4068 0.6218 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3755(7) -0.4790(3) 0.7631(5) 0.0516(17) Uani 1 1 d . . . . .
H15 H 0.4451 -0.4570 0.8116 0.077 Uiso 1 1 calc R U . . .
H16 H 0.4323 -0.5475 0.7331 0.077 Uiso 1 1 calc R U . . .
H17 H 0.2481 -0.4896 0.8059 0.077 Uiso 1 1 calc R U . . .
O2 O -0.2338(4) 0.0604(2) 0.9723(2) 0.0239(8) Uani 1 1 d . . . . .
C29 C -0.3432(6) 0.0458(3) 1.0832(3) 0.0207(10) Uani 1 1 d . . . . .
H18 H -0.4696 0.0785 1.0876 0.025 Uiso 1 1 calc R U . . .
H19 H -0.2904 0.0830 1.1320 0.025 Uiso 1 1 calc R U . . .
C30 C -0.3495(6) -0.0730(3) 1.1211(3) 0.0233(11) Uani 1 1 d . . . . .
H20 H -0.2226 -0.1048 1.1163 0.028 Uiso 1 1 calc R U . . .
H21 H -0.3998 -0.1097 1.0706 0.028 Uiso 1 1 calc R U . . .
C31 C -0.4659(6) -0.0953(3) 1.2387(3) 0.0236(11) Uani 1 1 d . . . . .
H26 H -0.5947 -0.0679 1.2423 0.028 Uiso 1 1 calc R U . . .
H27 H -0.4207 -0.0546 1.2884 0.028 Uiso 1 1 calc R U . . .
C32 C -0.4626(6) -0.2176(3) 1.2809(4) 0.0253(11) Uani 1 1 d . . . . .
H22 H -0.5053 -0.2586 1.2315 0.038 Uiso 1 1 calc R U . . .
H23 H -0.5438 -0.2276 1.3563 0.038 Uiso 1 1 calc R U . . .
H24 H -0.3366 -0.2443 1.2819 0.038 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
B1 C11 1.498(6) . ?
B1 C1 1.531(6) . ?
B1 C10 1.536(6) 2_566 ?
C1 C2 1.401(5) . ?
C1 C10 1.431(6) . ?
C2 C3 1.464(6) . ?
C2 C13 1.484(6) . ?
C3 C4 1.414(5) . ?
C3 C8 1.437(6) . ?
C4 C5 1.366(6) . ?
C4 H1 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H2 0.9500 . ?
C6 C7 1.366(5) . ?
C6 H3 0.9500 . ?
C7 C8 1.418(6) . ?
C7 H25 0.9500 . ?
C8 C9 1.452(5) . ?
C9 C10 1.391(6) . ?
C9 C23 1.486(5) 2_566 ?
C10 B1 1.536(6) 2_566 ?
C11 C24 1.407(6) . ?
C11 C12 1.418(5) . ?
C12 C17 1.430(5) . ?
C12 C13 1.450(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.425(6) . ?
C14 H4 0.9500 . ?
C15 C16 1.348(5) . ?
C15 H5 0.9500 . ?
C16 O1 1.375(5) . ?
C16 C17 1.436(5) . ?
C17 C18 1.380(5) . ?
C18 C19 1.420(5) . ?
C18 H6 0.9500 . ?
C19 C24 1.432(5) . ?
C19 C20 1.434(5) . ?
C20 C21 1.362(5) . ?
C20 O2 1.370(4) . ?
C21 C22 1.406(5) . ?
C21 H7 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H8 0.9500 . ?
C23 C24 1.443(5) . ?
C23 C9 1.486(5) 2_566 ?
O1 C25 1.450(4) . ?
C25 C26 1.513(6) . ?
C25 H9 0.9900 . ?
C25 H10 0.9900 . ?
C26 C27 1.512(6) . ?
C26 H11 0.9900 . ?
C26 H12 0.9900 . ?
C27 C28 1.556(7) . ?
C27 H13 0.9900 . ?
C27 H14 0.9900 . ?
C28 H15 0.9800 . ?
C28 H16 0.9800 . ?
C28 H17 0.9800 . ?
O2 C29 1.415(4) . ?
C29 C30 1.490(5) . ?
C29 H18 0.9900 . ?
C29 H19 0.9900 . ?
C30 C31 1.509(5) . ?
C30 H20 0.9900 . ?
C30 H21 0.9900 . ?
C31 C32 1.540(5) . ?
C31 H26 0.9900 . ?
C31 H27 0.9900 . ?
C32 H22 0.9800 . ?
C32 H23 0.9800 . ?
C32 H24 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
C11 B1 C1 118.7(4) . . ?
C11 B1 C10 118.2(4) . 2_566 ?
C1 B1 C10 123.1(4) . 2_566 ?
C2 C1 C10 121.7(4) . . ?
C2 C1 B1 119.6(4) . . ?
C10 C1 B1 118.6(3) . . ?
C1 C2 C3 116.0(4) . . ?
C1 C2 C13 119.2(4) . . ?
C3 C2 C13 124.5(3) . . ?
C4 C3 C8 117.3(4) . . ?
C4 C3 C2 121.7(4) . . ?
C8 C3 C2 120.5(3) . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H1 118.6 . . ?
C3 C4 H1 118.6 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H2 119.9 . . ?
C6 C5 H2 119.9 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H3 120.3 . . ?
C5 C6 H3 120.3 . . ?
C6 C7 C8 123.0(4) . . ?
C6 C7 H25 118.5 . . ?
C8 C7 H25 118.5 . . ?
C7 C8 C3 117.4(3) . . ?
C7 C8 C9 122.4(4) . . ?
C3 C8 C9 119.6(4) . . ?
C10 C9 C8 117.1(4) . . ?
C10 C9 C23 118.9(3) . 2_566 ?
C8 C9 C23 123.8(4) . 2_566 ?
C9 C10 C1 121.7(4) . . ?
C9 C10 B1 120.0(4) . 2_566 ?
C1 C10 B1 118.3(4) . 2_566 ?
C24 C11 C12 121.4(4) . . ?
C24 C11 B1 119.1(4) . . ?
C12 C11 B1 119.5(4) . . ?
C11 C12 C17 118.8(4) . . ?
C11 C12 C13 120.4(4) . . ?
C17 C12 C13 120.7(4) . . ?
C14 C13 C12 116.3(4) . . ?
C14 C13 C2 122.2(4) . . ?
C12 C13 C2 121.3(4) . . ?
C13 C14 C15 123.2(4) . . ?
C13 C14 H4 118.4 . . ?
C15 C14 H4 118.4 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H5 119.8 . . ?
C14 C15 H5 119.8 . . ?
C15 C16 O1 124.1(4) . . ?
C15 C16 C17 120.3(4) . . ?
O1 C16 C17 115.5(4) . . ?
C18 C17 C12 119.0(4) . . ?
C18 C17 C16 122.4(4) . . ?
C12 C17 C16 118.6(4) . . ?
C17 C18 C19 122.5(4) . . ?
C17 C18 H6 118.7 . . ?
C19 C18 H6 118.7 . . ?
C18 C19 C24 118.2(4) . . ?
C18 C19 C20 121.9(4) . . ?
C24 C19 C20 119.8(3) . . ?
C21 C20 O2 125.1(4) . . ?
C21 C20 C19 119.3(4) . . ?
O2 C20 C19 115.6(3) . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H7 119.7 . . ?
C22 C21 H7 119.7 . . ?
C23 C22 C21 123.4(4) . . ?
C23 C22 H8 118.3 . . ?
C21 C22 H8 118.3 . . ?
C22 C23 C24 116.6(3) . . ?
C22 C23 C9 122.5(4) . 2_566 ?
C24 C23 C9 120.7(4) . 2_566 ?
C11 C24 C19 118.9(4) . . ?
C11 C24 C23 121.5(4) . . ?
C19 C24 C23 119.6(4) . . ?
C16 O1 C25 117.1(3) . . ?
O1 C25 C26 107.5(3) . . ?
O1 C25 H9 110.2 . . ?
C26 C25 H9 110.2 . . ?
O1 C25 H10 110.2 . . ?
C26 C25 H10 110.2 . . ?
H9 C25 H10 108.5 . . ?
C27 C26 C25 112.1(4) . . ?
C27 C26 H11 109.2 . . ?
C25 C26 H11 109.2 . . ?
C27 C26 H12 109.2 . . ?
C25 C26 H12 109.2 . . ?
H11 C26 H12 107.9 . . ?
C26 C27 C28 111.8(4) . . ?
C26 C27 H13 109.3 . . ?
C28 C27 H13 109.3 . . ?
C26 C27 H14 109.3 . . ?
C28 C27 H14 109.3 . . ?
H13 C27 H14 107.9 . . ?
C27 C28 H15 109.5 . . ?
C27 C28 H16 109.5 . . ?
H15 C28 H16 109.5 . . ?
C27 C28 H17 109.5 . . ?
H15 C28 H17 109.5 . . ?
H16 C28 H17 109.5 . . ?
C20 O2 C29 117.9(3) . . ?
O2 C29 C30 109.6(3) . . ?
O2 C29 H18 109.8 . . ?
C30 C29 H18 109.8 . . ?
O2 C29 H19 109.8 . . ?
C30 C29 H19 109.8 . . ?
H18 C29 H19 108.2 . . ?
C29 C30 C31 112.7(3) . . ?
C29 C30 H20 109.0 . . ?
C31 C30 H20 109.0 . . ?
C29 C30 H21 109.0 . . ?
C31 C30 H21 109.0 . . ?
H20 C30 H21 107.8 . . ?
C30 C31 C32 112.9(3) . . ?
C30 C31 H26 109.0 . . ?
C32 C31 H26 109.0 . . ?
C30 C31 H27 109.0 . . ?
C32 C31 H27 109.0 . . ?
H26 C31 H27 107.8 . . ?
C31 C32 H22 109.5 . . ?
C31 C32 H23 109.5 . . ?
H22 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H22 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 B1 C1 C2 1.7(6) . . . . ?
C10 B1 C1 C2 -178.6(4) 2_566 . . . ?
C11 B1 C1 C10 179.6(4) . . . . ?
C10 B1 C1 C10 -0.7(7) 2_566 . . . ?
C10 C1 C2 C3 -14.6(6) . . . . ?
B1 C1 C2 C3 163.2(4) . . . . ?
C10 C1 C2 C13 171.6(4) . . . . ?
B1 C1 C2 C13 -10.6(6) . . . . ?
C1 C2 C3 C4 -157.5(4) . . . . ?
C13 C2 C3 C4 16.0(6) . . . . ?
C1 C2 C3 C8 14.1(6) . . . . ?
C13 C2 C3 C8 -172.5(4) . . . . ?
C8 C3 C4 C5 -0.3(6) . . . . ?
C2 C3 C4 C5 171.5(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 C8 1.8(7) . . . . ?
C6 C7 C8 C3 -2.1(6) . . . . ?
C6 C7 C8 C9 -172.9(4) . . . . ?
C4 C3 C8 C7 1.2(6) . . . . ?
C2 C3 C8 C7 -170.6(4) . . . . ?
C4 C3 C8 C9 172.3(4) . . . . ?
C2 C3 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 155.8(4) . . . . ?
C3 C8 C9 C10 -14.8(6) . . . . ?
C7 C8 C9 C23 -19.3(6) . . . 2_566 ?
C3 C8 C9 C23 170.1(4) . . . 2_566 ?
C8 C9 C10 C1 14.8(6) . . . . ?
C23 C9 C10 C1 -169.9(4) 2_566 . . . ?
C8 C9 C10 B1 -163.5(4) . . . 2_566 ?
C23 C9 C10 B1 11.9(6) 2_566 . . 2_566 ?
C2 C1 C10 C9 0.2(6) . . . . ?
B1 C1 C10 C9 -177.6(4) . . . . ?
C2 C1 C10 B1 178.5(4) . . . 2_566 ?
B1 C1 C10 B1 0.7(6) . . . 2_566 ?
C1 B1 C11 C24 -175.4(4) . . . . ?
C10 B1 C11 C24 4.9(6) 2_566 . . . ?
C1 B1 C11 C12 4.9(6) . . . . ?
C10 B1 C11 C12 -174.8(4) 2_566 . . . ?
C24 C11 C12 C17 -4.9(6) . . . . ?
B1 C11 C12 C17 174.8(4) . . . . ?
C24 C11 C12 C13 178.0(4) . . . . ?
B1 C11 C12 C13 -2.3(6) . . . . ?
C11 C12 C13 C14 168.8(4) . . . . ?
C17 C12 C13 C14 -8.1(5) . . . . ?
C11 C12 C13 C2 -6.9(6) . . . . ?
C17 C12 C13 C2 176.1(4) . . . . ?
C1 C2 C13 C14 -161.9(4) . . . . ?
C3 C2 C13 C14 24.8(6) . . . . ?
C1 C2 C13 C12 13.5(6) . . . . ?
C3 C2 C13 C12 -159.7(4) . . . . ?
C12 C13 C14 C15 5.6(6) . . . . ?
C2 C13 C14 C15 -178.7(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C14 C15 C16 O1 -177.1(4) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C11 C12 C17 C18 10.5(6) . . . . ?
C13 C12 C17 C18 -172.4(4) . . . . ?
C11 C12 C17 C16 -170.5(4) . . . . ?
C13 C12 C17 C16 6.5(5) . . . . ?
C15 C16 C17 C18 176.9(4) . . . . ?
O1 C16 C17 C18 -6.3(5) . . . . ?
C15 C16 C17 C12 -2.1(6) . . . . ?
O1 C16 C17 C12 174.8(3) . . . . ?
C12 C17 C18 C19 -5.9(6) . . . . ?
C16 C17 C18 C19 175.2(4) . . . . ?
C17 C18 C19 C24 -4.5(6) . . . . ?
C17 C18 C19 C20 174.8(4) . . . . ?
C18 C19 C20 C21 -179.3(4) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
C18 C19 C20 O2 -1.7(6) . . . . ?
C24 C19 C20 O2 177.6(4) . . . . ?
O2 C20 C21 C22 179.0(4) . . . . ?
C19 C20 C21 C22 -3.7(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 7.3(6) . . . . ?
C21 C22 C23 C9 -178.4(4) . . . 2_566 ?
C12 C11 C24 C19 -5.4(6) . . . . ?
B1 C11 C24 C19 174.9(4) . . . . ?
C12 C11 C24 C23 178.1(4) . . . . ?
B1 C11 C24 C23 -1.6(6) . . . . ?
C18 C19 C24 C11 10.0(6) . . . . ?
C20 C19 C24 C11 -169.3(4) . . . . ?
C18 C19 C24 C23 -173.4(4) . . . . ?
C20 C19 C24 C23 7.2(6) . . . . ?
C22 C23 C24 C11 165.9(4) . . . . ?
C9 C23 C24 C11 -8.6(6) 2_566 . . . ?
C22 C23 C24 C19 -10.6(6) . . . . ?
C9 C23 C24 C19 175.0(4) 2_566 . . . ?
C15 C16 O1 C25 -9.6(5) . . . . ?
C17 C16 O1 C25 173.7(3) . . . . ?
C16 O1 C25 C26 173.8(3) . . . . ?
O1 C25 C26 C27 170.3(3) . . . . ?
C25 C26 C27 C28 -173.7(4) . . . . ?
C21 C20 O2 C29 -2.3(6) . . . . ?
C19 C20 O2 C29 -179.8(4) . . . . ?
C20 O2 C29 C30 176.5(3) . . . . ?
O2 C29 C30 C31 -179.4(3) . . . . ?
C29 C30 C31 C32 -176.2(4) . . . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PUBL024_GLOBAL              
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: S.O. performed synthesis and evaluation of
 Lewis acidity and redox properties.
 S.S. designed the experiments.
 C.D. and K.M. contributed to the early stage of the project.
 K.K., H.Y. and K.A. evaluated the performance of the material
 as a battery electrode.
 S.O., S.S. and S.Y. wrote the manuscript. 
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane/2-propanol'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1059943'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H118 B2 O4'
_chemical_formula_sum            'C96 H118 B2 O4'
_chemical_formula_weight         1357.52

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.769(12)
_cell_length_b                   14.134(13)
_cell_length_c                   23.62(2)
_cell_angle_alpha                84.13(3)
_cell_angle_beta                 87.54(2)
_cell_angle_gamma                84.78(2)
_cell_volume                     3890(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    4597
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      26.4

_exptl_crystal_description       Platelet
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (Rigaku 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  
;
RIGAKU diffractometer equipped with a MicroMax-007 generator,
VariMax-Mo optics, and a Saturn70 CCD detector (44 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            34013
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.092
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             13230
_reflns_number_gt                6539
_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       'Rigaku CrystalClear'
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_structure_solution    'SHELXD-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1646P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13230
_refine_ls_number_parameters     923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.3144
_refine_ls_wR_factor_gt          0.2431
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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
B1 B 0.0111(4) 0.4040(3) 0.3408(2) 0.0260(11) Uani 1 1 d . . . . .
C1 C 0.1082(3) 0.4688(3) 0.34240(17) 0.0253(9) Uani 1 1 d . . . . .
C2 C 0.1002(3) 0.5609(3) 0.31260(19) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.1812(3) 0.6263(3) 0.32657(18) 0.0294(10) Uani 1 1 d . . . . .
C4 C 0.1614(4) 0.7274(3) 0.31387(18) 0.0327(11) Uani 1 1 d . . . . .
H1 H 0.0954 0.7520 0.2936 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2333(4) 0.7907(3) 0.32954(19) 0.0353(11) Uani 1 1 d . . . . .
H2 H 0.2197 0.8570 0.3179 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3271(3) 0.7567(3) 0.36280(19) 0.0333(11) Uani 1 1 d . . . . .
H3 H 0.3773 0.7998 0.3740 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3462(4) 0.6596(3) 0.37926(19) 0.0338(11) Uani 1 1 d . . . . .
H4 H 0.4064 0.6380 0.4042 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2787(3) 0.5913(3) 0.36010(17) 0.0278(10) Uani 1 1 d . . . . .
C9 C 0.2987(3) 0.4894(3) 0.37939(17) 0.0275(10) Uani 1 1 d . . . . .
C10 C 0.2059(3) 0.4345(3) 0.37514(17) 0.0241(9) Uani 1 1 d . . . . .
B2 B 0.2087(4) 0.3325(3) 0.4065(2) 0.0268(11) Uani 1 1 d . . . . .
C11 C 0.1127(3) 0.2658(3) 0.40398(17) 0.0271(10) Uani 1 1 d . . . . .
C12 C 0.1239(3) 0.1719(3) 0.42982(17) 0.0247(9) Uani 1 1 d . . . . .
C13 C 0.0480(3) 0.1054(3) 0.41144(18) 0.0279(10) Uani 1 1 d . . . . .
C14 C 0.0760(4) 0.0048(3) 0.41716(19) 0.0337(11) Uani 1 1 d . . . . .
H5 H 0.1383 -0.0206 0.4400 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0168(3) -0.0572(3) 0.39116(19) 0.0341(11) Uani 1 1 d . . . . .
H6 H 0.0362 -0.1241 0.3972 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0716(4) -0.0210(3) 0.35596(19) 0.0349(11) Uani 1 1 d . . . . .
H7 H -0.1106 -0.0632 0.3365 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1029(4) 0.0744(3) 0.34914(19) 0.0331(11) Uani 1 1 d . . . . .
H8 H -0.1636 0.0972 0.3247 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0481(3) 0.1416(3) 0.37722(18) 0.0274(10) Uani 1 1 d . . . . .
C19 C -0.0742(3) 0.2446(3) 0.36400(18) 0.0283(10) Uani 1 1 d . . . . .
C20 C 0.0131(3) 0.3032(3) 0.37139(17) 0.0265(10) Uani 1 1 d . . . . .
C21 C -0.0934(3) 0.4414(3) 0.30704(18) 0.0262(10) Uani 1 1 d . . . . .
C22 C -0.1875(3) 0.3833(3) 0.30838(17) 0.0275(10) Uani 1 1 d . . . . .
C23 C -0.1820(3) 0.2887(3) 0.33865(17) 0.0273(10) Uani 1 1 d . . . . .
C24 C -0.2860(3) 0.2458(3) 0.34410(18) 0.0303(10) Uani 1 1 d . . . . .
H9 H -0.2878 0.1861 0.3664 0.036 Uiso 1 1 calc R U . . .
C25 C -0.3876(4) 0.2864(3) 0.31830(18) 0.0307(10) Uani 1 1 d . . . . .
H10 H -0.4548 0.2534 0.3230 0.037 Uiso 1 1 calc R U . . .
C26 C -0.3893(3) 0.3732(3) 0.28658(18) 0.0284(10) Uani 1 1 d . . . . .
C27 C -0.2882(3) 0.4235(3) 0.28051(18) 0.0266(10) Uani 1 1 d . . . . .
C28 C -0.2868(3) 0.5106(3) 0.24614(18) 0.0290(10) Uani 1 1 d . . . . .
H11 H -0.3534 0.5351 0.2263 0.035 Uiso 1 1 calc R U . . .
C29 C -0.1894(3) 0.5628(3) 0.24004(18) 0.0291(10) Uani 1 1 d . . . . .
C30 C -0.1844(4) 0.6449(3) 0.19852(18) 0.0304(10) Uani 1 1 d . . . . .
C31 C -0.0854(3) 0.6898(3) 0.19150(18) 0.0306(10) Uani 1 1 d . . . . .
H12 H -0.0785 0.7408 0.1625 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0073(3) 0.6591(3) 0.22817(18) 0.0309(10) Uani 1 1 d . . . . .
H13 H 0.0750 0.6911 0.2222 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0048(3) 0.5861(3) 0.27174(17) 0.0246(9) Uani 1 1 d . . . . .
C34 C -0.0927(3) 0.5304(3) 0.27418(17) 0.0251(9) Uani 1 1 d . . . . .
C35 C 0.3140(3) 0.2934(3) 0.43804(18) 0.0262(10) Uani 1 1 d . . . . .
C36 C 0.4086(3) 0.3498(3) 0.43655(17) 0.0267(10) Uani 1 1 d . . . . .
C37 C 0.4042(3) 0.4435(3) 0.40490(17) 0.0249(9) Uani 1 1 d . . . . .
C38 C 0.5099(3) 0.4828(3) 0.39682(18) 0.0302(10) Uani 1 1 d . . . . .
H14 H 0.5131 0.5395 0.3716 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6110(3) 0.4447(3) 0.42313(18) 0.0281(10) Uani 1 1 d . . . . .
H15 H 0.6780 0.4777 0.4176 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6126(3) 0.3594(3) 0.45702(18) 0.0267(10) Uani 1 1 d . . . . .
C41 C 0.5104(3) 0.3089(3) 0.46407(17) 0.0277(10) Uani 1 1 d . . . . .
C42 C 0.5092(3) 0.2211(3) 0.49840(18) 0.0304(10) Uani 1 1 d . . . . .
H16 H 0.5753 0.1966 0.5186 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4126(3) 0.1692(3) 0.50345(18) 0.0282(10) Uani 1 1 d . . . . .
C44 C 0.4084(3) 0.0843(3) 0.54266(18) 0.0280(10) Uani 1 1 d . . . . .
C45 C 0.3118(4) 0.0364(3) 0.54687(18) 0.0320(10) Uani 1 1 d . . . . .
H17 H 0.3063 -0.0168 0.5746 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2201(3) 0.0655(3) 0.51040(18) 0.0298(10) Uani 1 1 d . . . . .
H18 H 0.1551 0.0298 0.5141 0.036 Uiso 1 1 calc R U . . .
C47 C 0.2201(3) 0.1435(3) 0.46931(18) 0.0279(10) Uani 1 1 d . . . . .
C48 C 0.3155(3) 0.2029(3) 0.46964(17) 0.0255(9) Uani 1 1 d . . . . .
O1 O -0.4820(2) 0.4216(2) 0.26021(13) 0.0336(7) Uani 1 1 d . . . . .
C49 C -0.5849(3) 0.3743(3) 0.25516(19) 0.0303(10) Uani 1 1 d . . . . .
H19 H -0.6183 0.3544 0.2932 0.036 Uiso 1 1 calc R U . . .
H20 H -0.5685 0.3173 0.2341 0.036 Uiso 1 1 calc R U . . .
C50 C -0.6655(4) 0.4484(3) 0.22257(19) 0.0358(11) Uani 1 1 d . . . . .
H21 H -0.6830 0.5032 0.2454 0.043 Uiso 1 1 calc R U . . .
H22 H -0.7380 0.4202 0.2176 0.043 Uiso 1 1 calc R U . . .
C51 C -0.6175(4) 0.4844(3) 0.1645(2) 0.0389(12) Uani 1 1 d . . . . .
H23 H -0.6109 0.4311 0.1401 0.047 Uiso 1 1 calc R U . . .
H24 H -0.5395 0.5028 0.1691 0.047 Uiso 1 1 calc R U . . .
C52 C -0.6875(4) 0.5700(3) 0.1331(2) 0.0407(12) Uani 1 1 d . . . . .
H25 H -0.7030 0.6202 0.1594 0.049 Uiso 1 1 calc R U . . .
H26 H -0.6402 0.5965 0.1006 0.049 Uiso 1 1 calc R U . . .
C53 C -0.8016(4) 0.5479(3) 0.1105(2) 0.0364(11) Uani 1 1 d . . . . .
H27 H -0.7879 0.4941 0.0866 0.044 Uiso 1 1 calc R U . . .
H28 H -0.8527 0.5277 0.1430 0.044 Uiso 1 1 calc R U . . .
C54 C -0.8606(4) 0.6339(3) 0.07546(19) 0.0338(11) Uani 1 1 d . . . . .
H29 H -0.8072 0.6557 0.0443 0.041 Uiso 1 1 calc R U . . .
H30 H -0.8763 0.6864 0.1002 0.041 Uiso 1 1 calc R U . . .
C55 C -0.9723(4) 0.6158(3) 0.0494(2) 0.0364(11) Uani 1 1 d . . . . .
H31 H -0.9575 0.5616 0.0258 0.044 Uiso 1 1 calc R U . . .
H32 H -1.0273 0.5969 0.0805 0.044 Uiso 1 1 calc R U . . .
C56 C -1.0261(4) 0.7010(3) 0.01294(18) 0.0323(10) Uani 1 1 d . . . . .
H33 H -0.9702 0.7211 -0.0175 0.039 Uiso 1 1 calc R U . . .
H34 H -1.0429 0.7545 0.0368 0.039 Uiso 1 1 calc R U . . .
C57 C -1.1365(4) 0.6821(3) -0.01464(19) 0.0346(11) Uani 1 1 d . . . . .
H35 H -1.1906 0.6588 0.0157 0.042 Uiso 1 1 calc R U . . .
H36 H -1.1186 0.6304 -0.0398 0.042 Uiso 1 1 calc R U . . .
C58 C -1.1962(4) 0.7694(3) -0.04986(19) 0.0353(11) Uani 1 1 d . . . . .
H37 H -1.2152 0.8212 -0.0249 0.042 Uiso 1 1 calc R U . . .
H38 H -1.1429 0.7929 -0.0806 0.042 Uiso 1 1 calc R U . . .
C59 C -1.3047(4) 0.7459(3) -0.0760(2) 0.0388(11) Uani 1 1 d . . . . .
H39 H -1.3552 0.7176 -0.0455 0.047 Uiso 1 1 calc R U . . .
H40 H -1.2846 0.6973 -0.1030 0.047 Uiso 1 1 calc R U . . .
C60 C -1.3706(4) 0.8332(4) -0.1077(2) 0.0502(14) Uani 1 1 d . . . . .
H41 H -1.3974 0.8790 -0.0806 0.075 Uiso 1 1 calc R U . . .
H42 H -1.4362 0.8126 -0.1259 0.075 Uiso 1 1 calc R U . . .
H43 H -1.3201 0.8635 -0.1368 0.075 Uiso 1 1 calc R U . . .
O2 O -0.2819(2) 0.6666(2) 0.16873(12) 0.0361(8) Uani 1 1 d . . . . .
C61 C -0.2937(4) 0.7482(3) 0.12748(18) 0.0316(10) Uani 1 1 d . . . . .
H44 H -0.2312 0.7454 0.0981 0.038 Uiso 1 1 calc R U . . .
H45 H -0.2925 0.8079 0.1459 0.038 Uiso 1 1 calc R U . . .
C62 C -0.4086(4) 0.7435(3) 0.10115(19) 0.0344(11) Uani 1 1 d . . . . .
H46 H -0.4655 0.7294 0.1323 0.041 Uiso 1 1 calc R U . . .
H47 H -0.4022 0.6892 0.0775 0.041 Uiso 1 1 calc R U . . .
C63 C -0.4544(4) 0.8328(3) 0.06451(19) 0.0339(11) Uani 1 1 d . . . . .
H48 H -0.3959 0.8505 0.0349 0.041 Uiso 1 1 calc R U . . .
H49 H -0.4690 0.8862 0.0886 0.041 Uiso 1 1 calc R U . . .
C64 C -0.5648(3) 0.8177(3) 0.03589(19) 0.0324(11) Uani 1 1 d . . . . .
H50 H -0.5460 0.7737 0.0061 0.039 Uiso 1 1 calc R U . . .
H51 H -0.6161 0.7860 0.0647 0.039 Uiso 1 1 calc R U . . .
C65 C -0.6294(4) 0.9085(3) 0.00863(19) 0.0351(11) Uani 1 1 d . . . . .
H52 H -0.5773 0.9423 -0.0188 0.042 Uiso 1 1 calc R U . . .
H53 H -0.6529 0.9511 0.0386 0.042 Uiso 1 1 calc R U . . .
C66 C -0.7360(4) 0.8894(3) -0.0225(2) 0.0374(11) Uani 1 1 d . . . . .
H54 H -0.7110 0.8557 -0.0562 0.045 Uiso 1 1 calc R U . . .
H55 H -0.7813 0.8462 0.0032 0.045 Uiso 1 1 calc R U . . .
C67 C -0.8130(4) 0.9784(3) -0.04198(18) 0.0324(11) Uani 1 1 d . . . . .
H56 H -0.8428 1.0094 -0.0080 0.039 Uiso 1 1 calc R U . . .
H57 H -0.7663 1.0238 -0.0652 0.039 Uiso 1 1 calc R U . . .
C68 C -0.9131(4) 0.9604(3) -0.0764(2) 0.0371(11) Uani 1 1 d . . . . .
H58 H -0.9604 0.9157 -0.0531 0.045 Uiso 1 1 calc R U . . .
H59 H -0.8834 0.9287 -0.1102 0.045 Uiso 1 1 calc R U . . .
C69 C -0.9888(4) 1.0492(3) -0.0964(2) 0.0379(11) Uani 1 1 d . . . . .
H60 H -0.9420 1.0920 -0.1215 0.045 Uiso 1 1 calc R U . . .
H61 H -1.0138 1.0830 -0.0627 0.045 Uiso 1 1 calc R U . . .
C70 C -1.0950(4) 1.0334(3) -0.1283(2) 0.0395(12) Uani 1 1 d . . . . .
H62 H -1.0701 1.0024 -0.1630 0.047 Uiso 1 1 calc R U . . .
H63 H -1.1404 0.9885 -0.1039 0.047 Uiso 1 1 calc R U . . .
C71 C -1.1712(4) 1.1220(3) -0.1454(2) 0.0463(13) Uani 1 1 d . . . . .
H64 H -1.1264 1.1659 -0.1709 0.056 Uiso 1 1 calc R U . . .
H65 H -1.1937 1.1542 -0.1108 0.056 Uiso 1 1 calc R U . . .
C72 C -1.2784(4) 1.1071(3) -0.1751(2) 0.0445(13) Uani 1 1 d . . . . .
H66 H -1.2578 1.0750 -0.2095 0.067 Uiso 1 1 calc R U . . .
H67 H -1.3203 1.1690 -0.1857 0.067 Uiso 1 1 calc R U . . .
H68 H -1.3265 1.0675 -0.1495 0.067 Uiso 1 1 calc R U . . .
O3 O 0.7059(2) 0.31504(19) 0.48442(12) 0.0295(7) Uani 1 1 d . . . . .
C73 C 0.8039(3) 0.3701(3) 0.48665(19) 0.0315(10) Uani 1 1 d . . . . .
H69 H 0.7810 0.4293 0.5048 0.038 Uiso 1 1 calc R U . . .
H70 H 0.8340 0.3880 0.4476 0.038 Uiso 1 1 calc R U . . .
C74 C 0.8953(3) 0.3094(3) 0.52097(19) 0.0307(10) Uani 1 1 d . . . . .
H71 H 0.9259 0.2554 0.4997 0.037 Uiso 1 1 calc R U . . .
H72 H 0.8610 0.2829 0.5575 0.037 Uiso 1 1 calc R U . . .
C75 C 0.9926(3) 0.3688(3) 0.53273(19) 0.0331(11) Uani 1 1 d . . . . .
H73 H 1.0277 0.3938 0.4960 0.040 Uiso 1 1 calc R U . . .
H74 H 0.9610 0.4241 0.5527 0.040 Uiso 1 1 calc R U . . .
C76 C 1.0845(3) 0.3115(3) 0.56869(18) 0.0299(10) Uani 1 1 d . . . . .
H75 H 1.1206 0.2593 0.5473 0.036 Uiso 1 1 calc R U . . .
H76 H 1.0483 0.2820 0.6040 0.036 Uiso 1 1 calc R U . . .
C77 C 1.1767(3) 0.3723(3) 0.58458(19) 0.0323(11) Uani 1 1 d . . . . .
H77 H 1.1409 0.4204 0.6090 0.039 Uiso 1 1 calc R U . . .
H78 H 1.2061 0.4073 0.5493 0.039 Uiso 1 1 calc R U . . .
C78 C 1.2791(4) 0.3176(3) 0.61589(19) 0.0353(11) Uani 1 1 d . . . . .
H79 H 1.3313 0.2876 0.5876 0.042 Uiso 1 1 calc R U . . .
H80 H 1.3214 0.3639 0.6334 0.042 Uiso 1 1 calc R U . . .
C79 C 1.2469(3) 0.2412(3) 0.66161(19) 0.0327(11) Uani 1 1 d . . . . .
H81 H 1.2109 0.1917 0.6437 0.039 Uiso 1 1 calc R U . . .
H82 H 1.1894 0.2700 0.6881 0.039 Uiso 1 1 calc R U . . .
C80 C 1.3479(4) 0.1935(3) 0.6958(2) 0.0396(12) Uani 1 1 d . . . . .
H83 H 1.3785 0.2415 0.7174 0.048 Uiso 1 1 calc R U . . .
H84 H 1.4091 0.1709 0.6691 0.048 Uiso 1 1 calc R U . . .
C81 C 1.3161(4) 0.1087(3) 0.73764(19) 0.0362(11) Uani 1 1 d . . . . .
H85 H 1.2518 0.1308 0.7628 0.043 Uiso 1 1 calc R U . . .
H86 H 1.2892 0.0596 0.7157 0.043 Uiso 1 1 calc R U . . .
C82 C 1.4133(4) 0.0627(3) 0.7747(2) 0.0397(12) Uani 1 1 d . . . . .
H87 H 1.4457 0.1129 0.7937 0.048 Uiso 1 1 calc R U . . .
H88 H 1.4744 0.0342 0.7499 0.048 Uiso 1 1 calc R U . . .
C83 C 1.3760(4) -0.0149(3) 0.8202(2) 0.0478(13) Uani 1 1 d . . . . .
H89 H 1.3111 0.0124 0.8431 0.057 Uiso 1 1 calc R U . . .
H90 H 1.4398 -0.0344 0.8460 0.057 Uiso 1 1 calc R U . . .
C84 C 1.3402(5) -0.1044(4) 0.7955(2) 0.0556(15) Uani 1 1 d . . . . .
H91 H 1.2698 -0.0878 0.7746 0.083 Uiso 1 1 calc R U . . .
H92 H 1.3271 -0.1540 0.8266 0.083 Uiso 1 1 calc R U . . .
H93 H 1.4009 -0.1282 0.7695 0.083 Uiso 1 1 calc R U . . .
O4 O 0.5025(2) 0.06211(19) 0.57467(12) 0.0323(7) Uani 1 1 d . . . . .
C85 C 0.5060(3) -0.0223(3) 0.61487(18) 0.0298(10) Uani 1 1 d . . . . .
H94 H 0.5040 -0.0803 0.5949 0.036 Uiso 1 1 calc R U . . .
H95 H 0.4403 -0.0187 0.6424 0.036 Uiso 1 1 calc R U . . .
C86 C 0.6167(3) -0.0242(3) 0.64483(18) 0.0305(10) Uani 1 1 d . . . . .
H96 H 0.6126 0.0301 0.6685 0.037 Uiso 1 1 calc R U . . .
H97 H 0.6795 -0.0156 0.6160 0.037 Uiso 1 1 calc R U . . .
C87 C 0.6445(4) -0.1176(3) 0.68299(18) 0.0302(10) Uani 1 1 d . . . . .
H98 H 0.6542 -0.1717 0.6592 0.036 Uiso 1 1 calc R U . . .
H99 H 0.5799 -0.1285 0.7104 0.036 Uiso 1 1 calc R U . . .
C88 C 0.7540(4) -0.1142(3) 0.7158(2) 0.0350(11) Uani 1 1 d . . . . .
H100 H 0.8148 -0.0924 0.6886 0.042 Uiso 1 1 calc R U . . .
H101 H 0.7394 -0.0662 0.7436 0.042 Uiso 1 1 calc R U . . .
C89 C 0.7975(4) -0.2095(3) 0.74764(19) 0.0340(11) Uani 1 1 d . . . . .
H102 H 0.8086 -0.2585 0.7204 0.041 Uiso 1 1 calc R U . . .
H103 H 0.7390 -0.2297 0.7766 0.041 Uiso 1 1 calc R U . . .
C90 C 0.9102(4) -0.2043(3) 0.77706(19) 0.0350(11) Uani 1 1 d . . . . .
H104 H 0.9676 -0.1818 0.7481 0.042 Uiso 1 1 calc R U . . .
H105 H 0.8981 -0.1562 0.8049 0.042 Uiso 1 1 calc R U . . .
C91 C 0.9584(4) -0.2980(3) 0.80777(19) 0.0328(10) Uani 1 1 d . . . . .
H106 H 0.9662 -0.3474 0.7807 0.039 Uiso 1 1 calc R U . . .
H107 H 0.9037 -0.3184 0.8387 0.039 Uiso 1 1 calc R U . . .
C92 C 1.0740(4) -0.2917(3) 0.83313(19) 0.0372(11) Uani 1 1 d . . . . .
H108 H 1.0679 -0.2385 0.8576 0.045 Uiso 1 1 calc R U . . .
H109 H 1.1304 -0.2771 0.8019 0.045 Uiso 1 1 calc R U . . .
C93 C 1.1172(4) -0.3837(3) 0.86846(19) 0.0346(11) Uani 1 1 d . . . . .
H110 H 1.0608 -0.3979 0.8998 0.042 Uiso 1 1 calc R U . . .
H111 H 1.1221 -0.4370 0.8440 0.042 Uiso 1 1 calc R U . . .
C94 C 1.2333(4) -0.3796(3) 0.89380(19) 0.0370(11) Uani 1 1 d . . . . .
H112 H 1.2909 -0.3689 0.8626 0.044 Uiso 1 1 calc R U . . .
H113 H 1.2298 -0.3249 0.9170 0.044 Uiso 1 1 calc R U . . .
C95 C 1.2700(4) -0.4706(3) 0.9307(2) 0.0434(12) Uani 1 1 d . . . . .
H114 H 1.2775 -0.5243 0.9065 0.052 Uiso 1 1 calc R U . . .
H115 H 1.2090 -0.4833 0.9599 0.052 Uiso 1 1 calc R U . . .
C96 C 1.3827(4) -0.4685(4) 0.9606(2) 0.0496(13) Uani 1 1 d . . . . .
H116 H 1.4449 -0.4614 0.9320 0.074 Uiso 1 1 calc R U . . .
H117 H 1.3980 -0.5282 0.9850 0.074 Uiso 1 1 calc R U . . .
H118 H 1.3770 -0.4145 0.9838 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C21 1.519(6) . ?
B1 C20 1.529(6) . ?
B1 C1 1.533(6) . ?
C1 C2 1.413(6) . ?
C1 C10 1.433(5) . ?
C2 C3 1.456(5) . ?
C2 C33 1.506(6) . ?
C3 C4 1.430(6) . ?
C3 C8 1.443(6) . ?
C4 C5 1.373(6) . ?
C4 H1 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H2 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H3 0.9500 . ?
C7 C8 1.424(5) . ?
C7 H4 0.9500 . ?
C8 C9 1.466(6) . ?
C9 C10 1.410(5) . ?
C9 C37 1.470(6) . ?
C10 B2 1.549(6) . ?
B2 C35 1.506(6) . ?
B2 C11 1.543(6) . ?
C11 C12 1.400(5) . ?
C11 C20 1.459(6) . ?
C12 C13 1.461(5) . ?
C12 C47 1.499(6) . ?
C13 C14 1.424(6) . ?
C13 C18 1.443(6) . ?
C14 C15 1.374(6) . ?
C14 H5 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H6 0.9500 . ?
C16 C17 1.360(6) . ?
C16 H7 0.9500 . ?
C17 C18 1.426(6) . ?
C17 H8 0.9500 . ?
C18 C19 1.465(6) . ?
C19 C20 1.404(5) . ?
C19 C23 1.484(6) . ?
C21 C34 1.409(5) . ?
C21 C22 1.435(5) . ?
C22 C27 1.424(5) . ?
C22 C23 1.448(5) . ?
C23 C24 1.409(5) . ?
C24 C25 1.413(6) . ?
C24 H9 0.9500 . ?
C25 C26 1.370(6) . ?
C25 H10 0.9500 . ?
C26 O1 1.372(5) . ?
C26 C27 1.435(5) . ?
C27 C28 1.404(5) . ?
C28 C29 1.413(5) . ?
C28 H11 0.9500 . ?
C29 C34 1.437(6) . ?
C29 C30 1.445(6) . ?
C30 O2 1.367(5) . ?
C30 C31 1.371(6) . ?
C31 C32 1.431(6) . ?
C31 H12 0.9500 . ?
C32 C33 1.382(5) . ?
C32 H13 0.9500 . ?
C33 C34 1.446(5) . ?
C35 C48 1.413(5) . ?
C35 C36 1.424(5) . ?
C36 C41 1.434(6) . ?
C36 C37 1.451(5) . ?
C37 C38 1.405(5) . ?
C38 C39 1.404(6) . ?
C38 H14 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H15 0.9500 . ?
C40 O3 1.367(5) . ?
C40 C41 1.449(5) . ?
C41 C42 1.412(6) . ?
C42 C43 1.402(5) . ?
C42 H16 0.9500 . ?
C43 C48 1.439(6) . ?
C43 C44 1.443(5) . ?
C44 O4 1.363(5) . ?
C44 C45 1.369(6) . ?
C45 C46 1.415(6) . ?
C45 H17 0.9500 . ?
C46 C47 1.392(6) . ?
C46 H18 0.9500 . ?
C47 C48 1.463(5) . ?
O1 C49 1.451(5) . ?
C49 C50 1.518(6) . ?
C49 H19 0.9900 . ?
C49 H20 0.9900 . ?
C50 C51 1.518(6) . ?
C50 H21 0.9900 . ?
C50 H22 0.9900 . ?
C51 C52 1.542(6) . ?
C51 H23 0.9900 . ?
C51 H24 0.9900 . ?
C52 C53 1.536(6) . ?
C52 H25 0.9900 . ?
C52 H26 0.9900 . ?
C53 C54 1.528(6) . ?
C53 H27 0.9900 . ?
C53 H28 0.9900 . ?
C54 C55 1.529(6) . ?
C54 H29 0.9900 . ?
C54 H30 0.9900 . ?
C55 C56 1.513(6) . ?
C55 H31 0.9900 . ?
C55 H32 0.9900 . ?
C56 C57 1.535(6) . ?
C56 H33 0.9900 . ?
C56 H34 0.9900 . ?
C57 C58 1.547(6) . ?
C57 H35 0.9900 . ?
C57 H36 0.9900 . ?
C58 C59 1.520(6) . ?
C58 H37 0.9900 . ?
C58 H38 0.9900 . ?
C59 C60 1.540(6) . ?
C59 H39 0.9900 . ?
C59 H40 0.9900 . ?
C60 H41 0.9800 . ?
C60 H42 0.9800 . ?
C60 H43 0.9800 . ?
O2 C61 1.432(5) . ?
C61 C62 1.523(6) . ?
C61 H44 0.9900 . ?
C61 H45 0.9900 . ?
C62 C63 1.525(6) . ?
C62 H46 0.9900 . ?
C62 H47 0.9900 . ?
C63 C64 1.531(6) . ?
C63 H48 0.9900 . ?
C63 H49 0.9900 . ?
C64 C65 1.529(6) . ?
C64 H50 0.9900 . ?
C64 H51 0.9900 . ?
C65 C66 1.539(6) . ?
C65 H52 0.9900 . ?
C65 H53 0.9900 . ?
C66 C67 1.525(6) . ?
C66 H54 0.9900 . ?
C66 H55 0.9900 . ?
C67 C68 1.514(6) . ?
C67 H56 0.9900 . ?
C67 H57 0.9900 . ?
C68 C69 1.517(6) . ?
C68 H58 0.9900 . ?
C68 H59 0.9900 . ?
C69 C70 1.532(6) . ?
C69 H60 0.9900 . ?
C69 H61 0.9900 . ?
C70 C71 1.503(6) . ?
C70 H62 0.9900 . ?
C70 H63 0.9900 . ?
C71 C72 1.511(6) . ?
C71 H64 0.9900 . ?
C71 H65 0.9900 . ?
C72 H66 0.9800 . ?
C72 H67 0.9800 . ?
C72 H68 0.9800 . ?
O3 C73 1.454(4) . ?
C73 C74 1.521(6) . ?
C73 H69 0.9900 . ?
C73 H70 0.9900 . ?
C74 C75 1.531(5) . ?
C74 H71 0.9900 . ?
C74 H72 0.9900 . ?
C75 C76 1.526(6) . ?
C75 H73 0.9900 . ?
C75 H74 0.9900 . ?
C76 C77 1.526(5) . ?
C76 H75 0.9900 . ?
C76 H76 0.9900 . ?
C77 C78 1.545(6) . ?
C77 H77 0.9900 . ?
C77 H78 0.9900 . ?
C78 C79 1.508(6) . ?
C78 H79 0.9900 . ?
C78 H80 0.9900 . ?
C79 C80 1.532(6) . ?
C79 H81 0.9900 . ?
C79 H82 0.9900 . ?
C80 C81 1.535(6) . ?
C80 H83 0.9900 . ?
C80 H84 0.9900 . ?
C81 C82 1.527(6) . ?
C81 H85 0.9900 . ?
C81 H86 0.9900 . ?
C82 C83 1.535(6) . ?
C82 H87 0.9900 . ?
C82 H88 0.9900 . ?
C83 C84 1.544(6) . ?
C83 H89 0.9900 . ?
C83 H90 0.9900 . ?
C84 H91 0.9800 . ?
C84 H92 0.9800 . ?
C84 H93 0.9800 . ?
O4 C85 1.446(5) . ?
C85 C86 1.507(6) . ?
C85 H94 0.9900 . ?
C85 H95 0.9900 . ?
C86 C87 1.538(5) . ?
C86 H96 0.9900 . ?
C86 H97 0.9900 . ?
C87 C88 1.540(6) . ?
C87 H98 0.9900 . ?
C87 H99 0.9900 . ?
C88 C89 1.530(6) . ?
C88 H100 0.9900 . ?
C88 H101 0.9900 . ?
C89 C90 1.534(6) . ?
C89 H102 0.9900 . ?
C89 H103 0.9900 . ?
C90 C91 1.518(6) . ?
C90 H104 0.9900 . ?
C90 H105 0.9900 . ?
C91 C92 1.523(6) . ?
C91 H106 0.9900 . ?
C91 H107 0.9900 . ?
C92 C93 1.530(6) . ?
C92 H108 0.9900 . ?
C92 H109 0.9900 . ?
C93 C94 1.523(6) . ?
C93 H110 0.9900 . ?
C93 H111 0.9900 . ?
C94 C95 1.517(6) . ?
C94 H112 0.9900 . ?
C94 H113 0.9900 . ?
C95 C96 1.534(6) . ?
C95 H114 0.9900 . ?
C95 H115 0.9900 . ?
C96 H116 0.9800 . ?
C96 H117 0.9800 . ?
C96 H118 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
C21 B1 C20 117.8(4) . . ?
C21 B1 C1 118.6(4) . . ?
C20 B1 C1 123.7(4) . . ?
C2 C1 C10 121.1(4) . . ?
C2 C1 B1 120.2(4) . . ?
C10 C1 B1 118.7(4) . . ?
C1 C2 C3 116.9(4) . . ?
C1 C2 C33 117.9(3) . . ?
C3 C2 C33 125.0(4) . . ?
C4 C3 C8 117.2(4) . . ?
C4 C3 C2 122.2(4) . . ?
C8 C3 C2 120.3(4) . . ?
C5 C4 C3 123.2(4) . . ?
C5 C4 H1 118.4 . . ?
C3 C4 H1 118.4 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H2 120.3 . . ?
C6 C5 H2 120.3 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H3 120.2 . . ?
C5 C6 H3 120.2 . . ?
C6 C7 C8 122.3(4) . . ?
C6 C7 H4 118.8 . . ?
C8 C7 H4 118.8 . . ?
C7 C8 C3 117.9(4) . . ?
C7 C8 C9 121.2(4) . . ?
C3 C8 C9 120.5(4) . . ?
C10 C9 C8 115.7(4) . . ?
C10 C9 C37 119.2(4) . . ?
C8 C9 C37 125.0(4) . . ?
C9 C10 C1 122.6(4) . . ?
C9 C10 B2 119.4(4) . . ?
C1 C10 B2 118.1(3) . . ?
C35 B2 C11 117.7(4) . . ?
C35 B2 C10 118.5(4) . . ?
C11 B2 C10 123.6(4) . . ?
C12 C11 C20 121.8(4) . . ?
C12 C11 B2 121.0(4) . . ?
C20 C11 B2 117.2(4) . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C47 118.2(4) . . ?
C13 C12 C47 124.2(4) . . ?
C14 C13 C18 117.2(4) . . ?
C14 C13 C12 122.2(4) . . ?
C18 C13 C12 119.6(4) . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 H5 118.6 . . ?
C13 C14 H5 118.6 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H6 120.3 . . ?
C16 C15 H6 120.3 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H7 119.7 . . ?
C15 C16 H7 119.7 . . ?
C16 C17 C18 122.5(4) . . ?
C16 C17 H8 118.7 . . ?
C18 C17 H8 118.7 . . ?
C17 C18 C13 117.4(4) . . ?
C17 C18 C19 121.3(4) . . ?
C13 C18 C19 120.4(4) . . ?
C20 C19 C18 117.0(4) . . ?
C20 C19 C23 118.9(4) . . ?
C18 C19 C23 123.9(4) . . ?
C19 C20 C11 120.4(4) . . ?
C19 C20 B1 120.6(4) . . ?
C11 C20 B1 118.7(3) . . ?
C34 C21 C22 122.5(4) . . ?
C34 C21 B1 118.7(4) . . ?
C22 C21 B1 118.7(4) . . ?
C27 C22 C21 117.5(4) . . ?
C27 C22 C23 121.1(4) . . ?
C21 C22 C23 121.3(4) . . ?
C24 C23 C22 115.2(4) . . ?
C24 C23 C19 124.0(4) . . ?
C22 C23 C19 120.7(3) . . ?
C23 C24 C25 123.9(4) . . ?
C23 C24 H9 118.0 . . ?
C25 C24 H9 118.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H10 120.0 . . ?
C24 C25 H10 120.0 . . ?
C25 C26 O1 126.2(4) . . ?
C25 C26 C27 119.8(4) . . ?
O1 C26 C27 114.0(4) . . ?
C28 C27 C22 119.7(4) . . ?
C28 C27 C26 120.6(4) . . ?
C22 C27 C26 119.6(4) . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H11 118.9 . . ?
C29 C28 H11 118.9 . . ?
C28 C29 C34 118.8(4) . . ?
C28 C29 C30 121.0(4) . . ?
C34 C29 C30 120.1(4) . . ?
O2 C30 C31 127.4(4) . . ?
O2 C30 C29 113.6(4) . . ?
C31 C30 C29 119.0(4) . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H12 120.2 . . ?
C32 C31 H12 120.2 . . ?
C33 C32 C31 124.3(4) . . ?
C33 C32 H13 117.8 . . ?
C31 C32 H13 117.8 . . ?
C32 C33 C34 116.0(4) . . ?
C32 C33 C2 123.0(4) . . ?
C34 C33 C2 121.0(4) . . ?
C21 C34 C29 118.3(4) . . ?
C21 C34 C33 121.6(4) . . ?
C29 C34 C33 120.0(4) . . ?
C48 C35 C36 121.6(4) . . ?
C48 C35 B2 119.3(4) . . ?
C36 C35 B2 119.1(4) . . ?
C35 C36 C41 118.1(4) . . ?
C35 C36 C37 120.7(4) . . ?
C41 C36 C37 121.1(4) . . ?
C38 C37 C36 114.7(4) . . ?
C38 C37 C9 123.0(4) . . ?
C36 C37 C9 122.0(3) . . ?
C39 C38 C37 125.0(4) . . ?
C39 C38 H14 117.5 . . ?
C37 C38 H14 117.5 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H15 120.1 . . ?
C38 C39 H15 120.1 . . ?
O3 C40 C39 125.1(4) . . ?
O3 C40 C41 115.4(4) . . ?
C39 C40 C41 119.5(4) . . ?
C42 C41 C36 119.7(4) . . ?
C42 C41 C40 121.0(4) . . ?
C36 C41 C40 119.3(4) . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 H16 119.2 . . ?
C41 C42 H16 119.2 . . ?
C42 C43 C48 119.1(4) . . ?
C42 C43 C44 121.1(4) . . ?
C48 C43 C44 119.8(3) . . ?
O4 C44 C45 125.9(4) . . ?
O4 C44 C43 114.7(3) . . ?
C45 C44 C43 119.3(4) . . ?
C44 C45 C46 120.7(4) . . ?
C44 C45 H17 119.7 . . ?
C46 C45 H17 119.7 . . ?
C47 C46 C45 123.5(4) . . ?
C47 C46 H18 118.3 . . ?
C45 C46 H18 118.3 . . ?
C46 C47 C48 116.3(4) . . ?
C46 C47 C12 123.0(4) . . ?
C48 C47 C12 120.5(4) . . ?
C35 C48 C43 119.0(3) . . ?
C35 C48 C47 121.5(4) . . ?
C43 C48 C47 119.5(4) . . ?
C26 O1 C49 120.3(3) . . ?
O1 C49 C50 105.0(3) . . ?
O1 C49 H19 110.7 . . ?
C50 C49 H19 110.8 . . ?
O1 C49 H20 110.8 . . ?
C50 C49 H20 110.7 . . ?
H19 C49 H20 108.8 . . ?
C49 C50 C51 113.4(4) . . ?
C49 C50 H21 108.9 . . ?
C51 C50 H21 108.9 . . ?
C49 C50 H22 108.9 . . ?
C51 C50 H22 108.9 . . ?
H21 C50 H22 107.7 . . ?
C50 C51 C52 115.7(4) . . ?
C50 C51 H23 108.4 . . ?
C52 C51 H23 108.4 . . ?
C50 C51 H24 108.4 . . ?
C52 C51 H24 108.4 . . ?
H23 C51 H24 107.4 . . ?
C53 C52 C51 115.4(4) . . ?
C53 C52 H25 108.4 . . ?
C51 C52 H25 108.4 . . ?
C53 C52 H26 108.4 . . ?
C51 C52 H26 108.4 . . ?
H25 C52 H26 107.5 . . ?
C54 C53 C52 112.2(3) . . ?
C54 C53 H27 109.2 . . ?
C52 C53 H27 109.2 . . ?
C54 C53 H28 109.2 . . ?
C52 C53 H28 109.2 . . ?
H27 C53 H28 107.9 . . ?
C53 C54 C55 115.1(3) . . ?
C53 C54 H29 108.5 . . ?
C55 C54 H29 108.5 . . ?
C53 C54 H30 108.5 . . ?
C55 C54 H30 108.5 . . ?
H29 C54 H30 107.5 . . ?
C56 C55 C54 113.9(3) . . ?
C56 C55 H31 108.8 . . ?
C54 C55 H31 108.8 . . ?
C56 C55 H32 108.8 . . ?
C54 C55 H32 108.8 . . ?
H31 C55 H32 107.7 . . ?
C55 C56 C57 114.0(3) . . ?
C55 C56 H33 108.8 . . ?
C57 C56 H33 108.8 . . ?
C55 C56 H34 108.8 . . ?
C57 C56 H34 108.8 . . ?
H33 C56 H34 107.7 . . ?
C56 C57 C58 115.0(3) . . ?
C56 C57 H35 108.5 . . ?
C58 C57 H35 108.5 . . ?
C56 C57 H36 108.5 . . ?
C58 C57 H36 108.5 . . ?
H35 C57 H36 107.5 . . ?
C59 C58 C57 112.3(4) . . ?
C59 C58 H37 109.1 . . ?
C57 C58 H37 109.1 . . ?
C59 C58 H38 109.1 . . ?
C57 C58 H38 109.1 . . ?
H37 C58 H38 107.9 . . ?
C58 C59 C60 113.4(4) . . ?
C58 C59 H39 108.9 . . ?
C60 C59 H39 108.9 . . ?
C58 C59 H40 108.9 . . ?
C60 C59 H40 108.9 . . ?
H39 C59 H40 107.7 . . ?
C59 C60 H41 109.5 . . ?
C59 C60 H42 109.5 . . ?
H41 C60 H42 109.5 . . ?
C59 C60 H43 109.5 . . ?
H41 C60 H43 109.5 . . ?
H42 C60 H43 109.5 . . ?
C30 O2 C61 121.2(3) . . ?
O2 C61 C62 105.1(3) . . ?
O2 C61 H44 110.7 . . ?
C62 C61 H44 110.7 . . ?
O2 C61 H45 110.7 . . ?
C62 C61 H45 110.7 . . ?
H44 C61 H45 108.8 . . ?
C61 C62 C63 116.1(3) . . ?
C61 C62 H46 108.3 . . ?
C63 C62 H46 108.3 . . ?
C61 C62 H47 108.3 . . ?
C63 C62 H47 108.3 . . ?
H46 C62 H47 107.4 . . ?
C62 C63 C64 111.9(3) . . ?
C62 C63 H48 109.2 . . ?
C64 C63 H48 109.2 . . ?
C62 C63 H49 109.2 . . ?
C64 C63 H49 109.2 . . ?
H48 C63 H49 107.9 . . ?
C65 C64 C63 115.2(3) . . ?
C65 C64 H50 108.5 . . ?
C63 C64 H50 108.5 . . ?
C65 C64 H51 108.5 . . ?
C63 C64 H51 108.5 . . ?
H50 C64 H51 107.5 . . ?
C64 C65 C66 113.4(3) . . ?
C64 C65 H52 108.9 . . ?
C66 C65 H52 108.9 . . ?
C64 C65 H53 108.9 . . ?
C66 C65 H53 108.9 . . ?
H52 C65 H53 107.7 . . ?
C67 C66 C65 114.9(4) . . ?
C67 C66 H54 108.6 . . ?
C65 C66 H54 108.6 . . ?
C67 C66 H55 108.6 . . ?
C65 C66 H55 108.6 . . ?
H54 C66 H55 107.5 . . ?
C68 C67 C66 114.9(4) . . ?
C68 C67 H56 108.6 . . ?
C66 C67 H56 108.6 . . ?
C68 C67 H57 108.6 . . ?
C66 C67 H57 108.6 . . ?
H56 C67 H57 107.5 . . ?
C67 C68 C69 114.8(4) . . ?
C67 C68 H58 108.6 . . ?
C69 C68 H58 108.6 . . ?
C67 C68 H59 108.6 . . ?
C69 C68 H59 108.6 . . ?
H58 C68 H59 107.6 . . ?
C68 C69 C70 116.4(4) . . ?
C68 C69 H60 108.2 . . ?
C70 C69 H60 108.2 . . ?
C68 C69 H61 108.2 . . ?
C70 C69 H61 108.2 . . ?
H60 C69 H61 107.3 . . ?
C71 C70 C69 115.4(4) . . ?
C71 C70 H62 108.4 . . ?
C69 C70 H62 108.4 . . ?
C71 C70 H63 108.4 . . ?
C69 C70 H63 108.4 . . ?
H62 C70 H63 107.5 . . ?
C70 C71 C72 115.9(4) . . ?
C70 C71 H64 108.3 . . ?
C72 C71 H64 108.3 . . ?
C70 C71 H65 108.3 . . ?
C72 C71 H65 108.3 . . ?
H64 C71 H65 107.4 . . ?
C71 C72 H66 109.5 . . ?
C71 C72 H67 109.5 . . ?
H66 C72 H67 109.5 . . ?
C71 C72 H68 109.5 . . ?
H66 C72 H68 109.5 . . ?
H67 C72 H68 109.5 . . ?
C40 O3 C73 117.1(3) . . ?
O3 C73 C74 108.6(3) . . ?
O3 C73 H69 110.0 . . ?
C74 C73 H69 110.0 . . ?
O3 C73 H70 110.0 . . ?
C74 C73 H70 110.0 . . ?
H69 C73 H70 108.4 . . ?
C73 C74 C75 110.8(3) . . ?
C73 C74 H71 109.5 . . ?
C75 C74 H71 109.5 . . ?
C73 C74 H72 109.5 . . ?
C75 C74 H72 109.5 . . ?
H71 C74 H72 108.1 . . ?
C76 C75 C74 112.6(3) . . ?
C76 C75 H73 109.1 . . ?
C74 C75 H73 109.1 . . ?
C76 C75 H74 109.1 . . ?
C74 C75 H74 109.1 . . ?
H73 C75 H74 107.8 . . ?
C75 C76 C77 112.8(3) . . ?
C75 C76 H75 109.0 . . ?
C77 C76 H75 109.0 . . ?
C75 C76 H76 109.0 . . ?
C77 C76 H76 109.0 . . ?
H75 C76 H76 107.8 . . ?
C76 C77 C78 115.8(3) . . ?
C76 C77 H77 108.3 . . ?
C78 C77 H77 108.3 . . ?
C76 C77 H78 108.3 . . ?
C78 C77 H78 108.3 . . ?
H77 C77 H78 107.4 . . ?
C79 C78 C77 114.4(3) . . ?
C79 C78 H79 108.7 . . ?
C77 C78 H79 108.7 . . ?
C79 C78 H80 108.7 . . ?
C77 C78 H80 108.7 . . ?
H79 C78 H80 107.6 . . ?
C78 C79 C80 113.9(3) . . ?
C78 C79 H81 108.8 . . ?
C80 C79 H81 108.8 . . ?
C78 C79 H82 108.8 . . ?
C80 C79 H82 108.8 . . ?
H81 C79 H82 107.7 . . ?
C79 C80 C81 113.2(4) . . ?
C79 C80 H83 108.9 . . ?
C81 C80 H83 108.9 . . ?
C79 C80 H84 108.9 . . ?
C81 C80 H84 108.9 . . ?
H83 C80 H84 107.8 . . ?
C82 C81 C80 114.6(4) . . ?
C82 C81 H85 108.6 . . ?
C80 C81 H85 108.6 . . ?
C82 C81 H86 108.6 . . ?
C80 C81 H86 108.6 . . ?
H85 C81 H86 107.6 . . ?
C81 C82 C83 113.4(4) . . ?
C81 C82 H87 108.9 . . ?
C83 C82 H87 108.9 . . ?
C81 C82 H88 108.9 . . ?
C83 C82 H88 108.9 . . ?
H87 C82 H88 107.7 . . ?
C82 C83 C84 113.8(4) . . ?
C82 C83 H89 108.8 . . ?
C84 C83 H89 108.8 . . ?
C82 C83 H90 108.8 . . ?
C84 C83 H90 108.8 . . ?
H89 C83 H90 107.7 . . ?
C83 C84 H91 109.5 . . ?
C83 C84 H92 109.5 . . ?
H91 C84 H92 109.5 . . ?
C83 C84 H93 109.5 . . ?
H91 C84 H93 109.5 . . ?
H92 C84 H93 109.5 . . ?
C44 O4 C85 118.5(3) . . ?
O4 C85 C86 105.5(3) . . ?
O4 C85 H94 110.6 . . ?
C86 C85 H94 110.6 . . ?
O4 C85 H95 110.6 . . ?
C86 C85 H95 110.6 . . ?
H94 C85 H95 108.8 . . ?
C85 C86 C87 112.9(3) . . ?
C85 C86 H96 109.0 . . ?
C87 C86 H96 109.0 . . ?
C85 C86 H97 109.0 . . ?
C87 C86 H97 109.0 . . ?
H96 C86 H97 107.8 . . ?
C86 C87 C88 111.4(3) . . ?
C86 C87 H98 109.4 . . ?
C88 C87 H98 109.4 . . ?
C86 C87 H99 109.4 . . ?
C88 C87 H99 109.4 . . ?
H98 C87 H99 108.0 . . ?
C89 C88 C87 114.5(3) . . ?
C89 C88 H100 108.6 . . ?
C87 C88 H100 108.6 . . ?
C89 C88 H101 108.6 . . ?
C87 C88 H101 108.6 . . ?
H100 C88 H101 107.6 . . ?
C88 C89 C90 112.9(4) . . ?
C88 C89 H102 109.0 . . ?
C90 C89 H102 109.0 . . ?
C88 C89 H103 109.0 . . ?
C90 C89 H103 109.0 . . ?
H102 C89 H103 107.8 . . ?
C91 C90 C89 114.7(4) . . ?
C91 C90 H104 108.6 . . ?
C89 C90 H104 108.6 . . ?
C91 C90 H105 108.6 . . ?
C89 C90 H105 108.6 . . ?
H104 C90 H105 107.6 . . ?
C90 C91 C92 113.2(4) . . ?
C90 C91 H106 108.9 . . ?
C92 C91 H106 108.9 . . ?
C90 C91 H107 108.9 . . ?
C92 C91 H107 108.9 . . ?
H106 C91 H107 107.7 . . ?
C91 C92 C93 113.0(4) . . ?
C91 C92 H108 109.0 . . ?
C93 C92 H108 109.0 . . ?
C91 C92 H109 109.0 . . ?
C93 C92 H109 109.0 . . ?
H108 C92 H109 107.8 . . ?
C94 C93 C92 114.0(4) . . ?
C94 C93 H110 108.8 . . ?
C92 C93 H110 108.8 . . ?
C94 C93 H111 108.8 . . ?
C92 C93 H111 108.8 . . ?
H110 C93 H111 107.7 . . ?
C95 C94 C93 112.0(4) . . ?
C95 C94 H112 109.2 . . ?
C93 C94 H112 109.2 . . ?
C95 C94 H113 109.2 . . ?
C93 C94 H113 109.2 . . ?
H112 C94 H113 107.9 . . ?
C94 C95 C96 114.6(4) . . ?
C94 C95 H114 108.6 . . ?
C96 C95 H114 108.6 . . ?
C94 C95 H115 108.6 . . ?
C96 C95 H115 108.6 . . ?
H114 C95 H115 107.6 . . ?
C95 C96 H116 109.5 . . ?
C95 C96 H117 109.5 . . ?
H116 C96 H117 109.5 . . ?
C95 C96 H118 109.5 . . ?
H116 C96 H118 109.5 . . ?
H117 C96 H118 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 C1 C2 -0.5(6) . . . . ?
C20 B1 C1 C2 179.6(4) . . . . ?
C21 B1 C1 C10 178.7(4) . . . . ?
C20 B1 C1 C10 -1.2(6) . . . . ?
C10 C1 C2 C3 -13.3(6) . . . . ?
B1 C1 C2 C3 165.9(4) . . . . ?
C10 C1 C2 C33 170.3(3) . . . . ?
B1 C1 C2 C33 -10.5(6) . . . . ?
C1 C2 C3 C4 -160.0(4) . . . . ?
C33 C2 C3 C4 16.1(6) . . . . ?
C1 C2 C3 C8 12.6(6) . . . . ?
C33 C2 C3 C8 -171.3(4) . . . . ?
C8 C3 C4 C5 3.3(6) . . . . ?
C2 C3 C4 C5 176.2(4) . . . . ?
C3 C4 C5 C6 -4.3(7) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C5 C6 C7 C8 4.8(7) . . . . ?
C6 C7 C8 C3 -5.7(6) . . . . ?
C6 C7 C8 C9 -178.3(4) . . . . ?
C4 C3 C8 C7 1.6(6) . . . . ?
C2 C3 C8 C7 -171.4(4) . . . . ?
C4 C3 C8 C9 174.3(4) . . . . ?
C2 C3 C8 C9 1.3(6) . . . . ?
C7 C8 C9 C10 158.0(4) . . . . ?
C3 C8 C9 C10 -14.4(6) . . . . ?
C7 C8 C9 C37 -18.7(6) . . . . ?
C3 C8 C9 C37 168.9(4) . . . . ?
C8 C9 C10 C1 14.1(6) . . . . ?
C37 C9 C10 C1 -169.0(4) . . . . ?
C8 C9 C10 B2 -166.3(4) . . . . ?
C37 C9 C10 B2 10.6(6) . . . . ?
C2 C1 C10 C9 -0.3(6) . . . . ?
B1 C1 C10 C9 -179.5(4) . . . . ?
C2 C1 C10 B2 -179.8(4) . . . . ?
B1 C1 C10 B2 0.9(6) . . . . ?
C9 C10 B2 C35 -3.3(6) . . . . ?
C1 C10 B2 C35 176.3(4) . . . . ?
C9 C10 B2 C11 -179.0(4) . . . . ?
C1 C10 B2 C11 0.6(6) . . . . ?
C35 B2 C11 C12 -0.4(6) . . . . ?
C10 B2 C11 C12 175.3(4) . . . . ?
C35 B2 C11 C20 -177.6(4) . . . . ?
C10 B2 C11 C20 -1.9(6) . . . . ?
C20 C11 C12 C13 15.2(6) . . . . ?
B2 C11 C12 C13 -161.8(4) . . . . ?
C20 C11 C12 C47 -171.3(4) . . . . ?
B2 C11 C12 C47 11.6(6) . . . . ?
C11 C12 C13 C14 156.2(4) . . . . ?
C47 C12 C13 C14 -16.8(6) . . . . ?
C11 C12 C13 C18 -12.3(6) . . . . ?
C47 C12 C13 C18 174.7(4) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C12 C13 C14 C15 -167.9(4) . . . . ?
C13 C14 C15 C16 2.4(7) . . . . ?
C14 C15 C16 C17 -2.9(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 C13 3.4(6) . . . . ?
C16 C17 C18 C19 172.7(4) . . . . ?
C14 C13 C18 C17 -3.7(6) . . . . ?
C12 C13 C18 C17 165.4(4) . . . . ?
C14 C13 C18 C19 -173.1(4) . . . . ?
C12 C13 C18 C19 -4.0(6) . . . . ?
C17 C18 C19 C20 -151.3(4) . . . . ?
C13 C18 C19 C20 17.6(6) . . . . ?
C17 C18 C19 C23 22.9(6) . . . . ?
C13 C18 C19 C23 -168.2(4) . . . . ?
C18 C19 C20 C11 -15.0(6) . . . . ?
C23 C19 C20 C11 170.5(4) . . . . ?
C18 C19 C20 B1 159.0(4) . . . . ?
C23 C19 C20 B1 -15.5(6) . . . . ?
C12 C11 C20 C19 -1.4(6) . . . . ?
B2 C11 C20 C19 175.8(4) . . . . ?
C12 C11 C20 B1 -175.5(4) . . . . ?
B2 C11 C20 B1 1.6(6) . . . . ?
C21 B1 C20 C19 5.8(6) . . . . ?
C1 B1 C20 C19 -174.3(4) . . . . ?
C21 B1 C20 C11 179.9(4) . . . . ?
C1 B1 C20 C11 -0.2(6) . . . . ?
C20 B1 C21 C34 -174.2(4) . . . . ?
C1 B1 C21 C34 5.9(6) . . . . ?
C20 B1 C21 C22 3.8(6) . . . . ?
C1 B1 C21 C22 -176.1(4) . . . . ?
C34 C21 C22 C27 -7.5(6) . . . . ?
B1 C21 C22 C27 174.6(4) . . . . ?
C34 C21 C22 C23 174.7(4) . . . . ?
B1 C21 C22 C23 -3.2(6) . . . . ?
C27 C22 C23 C24 -7.4(6) . . . . ?
C21 C22 C23 C24 170.3(4) . . . . ?
C27 C22 C23 C19 175.6(4) . . . . ?
C21 C22 C23 C19 -6.7(6) . . . . ?
C20 C19 C23 C24 -160.5(4) . . . . ?
C18 C19 C23 C24 25.4(6) . . . . ?
C20 C19 C23 C22 16.3(6) . . . . ?
C18 C19 C23 C22 -157.8(4) . . . . ?
C22 C23 C24 C25 5.3(6) . . . . ?
C19 C23 C24 C25 -177.7(4) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C24 C25 C26 O1 -178.6(4) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C21 C22 C27 C28 9.4(6) . . . . ?
C23 C22 C27 C28 -172.7(4) . . . . ?
C21 C22 C27 C26 -172.3(4) . . . . ?
C23 C22 C27 C26 5.5(6) . . . . ?
C25 C26 C27 C28 177.2(4) . . . . ?
O1 C26 C27 C28 -5.0(6) . . . . ?
C25 C26 C27 C22 -1.1(6) . . . . ?
O1 C26 C27 C22 176.7(3) . . . . ?
C22 C27 C28 C29 -2.9(6) . . . . ?
C26 C27 C28 C29 178.8(4) . . . . ?
C27 C28 C29 C34 -5.9(6) . . . . ?
C27 C28 C29 C30 171.3(4) . . . . ?
C28 C29 C30 O2 2.0(6) . . . . ?
C34 C29 C30 O2 179.2(3) . . . . ?
C28 C29 C30 C31 -175.8(4) . . . . ?
C34 C29 C30 C31 1.4(6) . . . . ?
O2 C30 C31 C32 177.8(4) . . . . ?
C29 C30 C31 C32 -4.7(6) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 8.7(6) . . . . ?
C31 C32 C33 C2 -174.8(4) . . . . ?
C1 C2 C33 C32 -159.3(4) . . . . ?
C3 C2 C33 C32 24.6(6) . . . . ?
C1 C2 C33 C34 17.0(6) . . . . ?
C3 C2 C33 C34 -159.0(4) . . . . ?
C22 C21 C34 C29 -1.2(6) . . . . ?
B1 C21 C34 C29 176.7(4) . . . . ?
C22 C21 C34 C33 -177.6(4) . . . . ?
B1 C21 C34 C33 0.3(6) . . . . ?
C28 C29 C34 C21 7.9(6) . . . . ?
C30 C29 C34 C21 -169.4(4) . . . . ?
C28 C29 C34 C33 -175.7(4) . . . . ?
C30 C29 C34 C33 7.1(6) . . . . ?
C32 C33 C34 C21 164.7(4) . . . . ?
C2 C33 C34 C21 -11.9(6) . . . . ?
C32 C33 C34 C29 -11.7(6) . . . . ?
C2 C33 C34 C29 171.7(4) . . . . ?
C11 B2 C35 C48 -7.7(6) . . . . ?
C10 B2 C35 C48 176.3(4) . . . . ?
C11 B2 C35 C36 174.0(4) . . . . ?
C10 B2 C35 C36 -1.9(6) . . . . ?
C48 C35 C36 C41 5.4(6) . . . . ?
B2 C35 C36 C41 -176.4(4) . . . . ?
C48 C35 C36 C37 -178.5(4) . . . . ?
B2 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 C38 -167.1(4) . . . . ?
C41 C36 C37 C38 8.8(6) . . . . ?
C35 C36 C37 C9 7.9(6) . . . . ?
C41 C36 C37 C9 -176.1(4) . . . . ?
C10 C9 C37 C38 161.4(4) . . . . ?
C8 C9 C37 C38 -22.0(6) . . . . ?
C10 C9 C37 C36 -13.3(6) . . . . ?
C8 C9 C37 C36 163.3(4) . . . . ?
C36 C37 C38 C39 -9.2(6) . . . . ?
C9 C37 C38 C39 175.8(4) . . . . ?
C37 C38 C39 C40 4.3(6) . . . . ?
C38 C39 C40 O3 179.5(4) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C35 C36 C41 C42 -9.1(6) . . . . ?
C37 C36 C41 C42 174.8(4) . . . . ?
C35 C36 C41 C40 172.0(4) . . . . ?
C37 C36 C41 C40 -4.0(6) . . . . ?
O3 C40 C41 C42 1.6(6) . . . . ?
C39 C40 C41 C42 179.8(4) . . . . ?
O3 C40 C41 C36 -179.6(3) . . . . ?
C39 C40 C41 C36 -1.3(6) . . . . ?
C36 C41 C42 C43 4.2(6) . . . . ?
C40 C41 C42 C43 -176.9(4) . . . . ?
C41 C42 C43 C48 4.6(6) . . . . ?
C41 C42 C43 C44 -174.2(4) . . . . ?
C42 C43 C44 O4 2.2(6) . . . . ?
C48 C43 C44 O4 -176.5(3) . . . . ?
C42 C43 C44 C45 179.1(4) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
O4 C44 C45 C46 -178.9(4) . . . . ?
C43 C44 C45 C46 4.6(6) . . . . ?
C44 C45 C46 C47 -1.1(7) . . . . ?
C45 C46 C47 C48 -7.1(6) . . . . ?
C45 C46 C47 C12 178.2(4) . . . . ?
C11 C12 C47 C46 159.0(4) . . . . ?
C13 C12 C47 C46 -28.1(6) . . . . ?
C11 C12 C47 C48 -15.4(6) . . . . ?
C13 C12 C47 C48 157.5(4) . . . . ?
C36 C35 C48 C43 3.3(6) . . . . ?
B2 C35 C48 C43 -174.9(4) . . . . ?
C36 C35 C48 C47 -177.6(4) . . . . ?
B2 C35 C48 C47 4.2(6) . . . . ?
C42 C43 C48 C35 -8.3(6) . . . . ?
C44 C43 C48 C35 170.5(4) . . . . ?
C42 C43 C48 C47 172.6(4) . . . . ?
C44 C43 C48 C47 -8.7(6) . . . . ?
C46 C47 C48 C35 -167.4(4) . . . . ?
C12 C47 C48 C35 7.4(6) . . . . ?
C46 C47 C48 C43 11.7(6) . . . . ?
C12 C47 C48 C43 -173.5(4) . . . . ?
C25 C26 O1 C49 -11.7(6) . . . . ?
C27 C26 O1 C49 170.6(3) . . . . ?
C26 O1 C49 C50 -178.4(3) . . . . ?
O1 C49 C50 C51 58.5(5) . . . . ?
C49 C50 C51 C52 -171.4(3) . . . . ?
C50 C51 C52 C53 -71.1(5) . . . . ?
C51 C52 C53 C54 -174.9(4) . . . . ?
C52 C53 C54 C55 177.4(4) . . . . ?
C53 C54 C55 C56 -177.6(4) . . . . ?
C54 C55 C56 C57 178.4(4) . . . . ?
C55 C56 C57 C58 177.3(4) . . . . ?
C56 C57 C58 C59 179.9(4) . . . . ?
C57 C58 C59 C60 175.8(4) . . . . ?
C31 C30 O2 C61 -5.0(7) . . . . ?
C29 C30 O2 C61 177.4(3) . . . . ?
C30 O2 C61 C62 176.0(3) . . . . ?
O2 C61 C62 C63 167.7(3) . . . . ?
C61 C62 C63 C64 175.0(4) . . . . ?
C62 C63 C64 C65 167.9(4) . . . . ?
C63 C64 C65 C66 176.7(4) . . . . ?
C64 C65 C66 C67 170.7(4) . . . . ?
C65 C66 C67 C68 175.6(4) . . . . ?
C66 C67 C68 C69 -179.3(4) . . . . ?
C67 C68 C69 C70 -176.4(4) . . . . ?
C68 C69 C70 C71 177.5(4) . . . . ?
C69 C70 C71 C72 -178.0(4) . . . . ?
C39 C40 O3 C73 12.1(6) . . . . ?
C41 C40 O3 C73 -169.8(3) . . . . ?
C40 O3 C73 C74 177.5(3) . . . . ?
O3 C73 C74 C75 -171.1(3) . . . . ?
C73 C74 C75 C76 178.2(3) . . . . ?
C74 C75 C76 C77 -175.3(4) . . . . ?
C75 C76 C77 C78 -174.2(4) . . . . ?
C76 C77 C78 C79 -42.7(5) . . . . ?
C77 C78 C79 C80 -175.0(4) . . . . ?
C78 C79 C80 C81 -173.7(4) . . . . ?
C79 C80 C81 C82 -177.0(4) . . . . ?
C80 C81 C82 C83 174.1(4) . . . . ?
C81 C82 C83 C84 67.1(5) . . . . ?
C45 C44 O4 C85 3.8(6) . . . . ?
C43 C44 O4 C85 -179.6(3) . . . . ?
C44 O4 C85 C86 -177.5(3) . . . . ?
O4 C85 C86 C87 -171.1(3) . . . . ?
C85 C86 C87 C88 -176.3(4) . . . . ?
C86 C87 C88 C89 -171.1(4) . . . . ?
C87 C88 C89 C90 176.9(4) . . . . ?
C88 C89 C90 C91 -178.4(4) . . . . ?
C89 C90 C91 C92 176.2(4) . . . . ?
C90 C91 C92 C93 174.9(4) . . . . ?
C91 C92 C93 C94 179.4(4) . . . . ?
C92 C93 C94 C95 177.4(4) . . . . ?
C93 C94 C95 C96 -176.2(4) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PUBL024_GLOBAL              
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: S.O. performed synthesis and evaluation of
 Lewis acidity and redox properties.
 S.S. designed the experiments.
 C.D. and K.M. contributed to the early stage of the project.
 K.K., H.Y. and K.A. evaluated the performance of the material
 as a battery electrode.
 S.O., S.S. and S.Y. wrote the manuscript. 
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene/octane'
####################################################################### 
# 
# 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_trianion
_database_code_depnum_ccdc_archive 'CCDC 1059944'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H22 B2, 3(C18 H36 K N2 O6)'
_chemical_formula_sum            'C102 H130 B2 K3 N6 O18'
_chemical_formula_weight         1867.03

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'

_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                   15.4324(12)
_cell_length_b                   29.3994(18)
_cell_length_c                   21.2075(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.632(2)
_cell_angle_gamma                90
_cell_volume                     9536.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    13237
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             3980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (Rigaku 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  
;
RIGAKU diffractometer equipped with a MicroMax-007 generator,
VariMax-Mo optics, and a Saturn70 CCD detector (44 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            85075
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.842
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             16578
_reflns_number_gt                13287
_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       'Rigaku CrystalClear'
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1109P)²+7.6858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16578
_refine_ls_number_parameters     1184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.2196
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_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 0.38064(5) 0.07720(3) 0.55661(4) 0.0488(2) Uani 1 1 d . . . . .
O7 O 0.2781(2) 0.07470(10) 0.65568(14) 0.0641(8) Uani 1 1 d . . . . .
O8 O 0.51859(19) 0.02530(10) 0.61782(14) 0.0613(7) Uani 1 1 d . . . . .
O9 O 0.29066(18) 0.10177(9) 0.44027(12) 0.0542(7) Uani 1 1 d . . . . .
O10 O 0.33412(19) 0.16011(10) 0.61402(13) 0.0608(7) Uani 1 1 d . . . . .
O11 O 0.55887(18) 0.10346(10) 0.55086(14) 0.0594(7) Uani 1 1 d . . . . .
N3 N 0.4202(2) 0.16735(11) 0.49832(15) 0.0549(8) Uani 1 1 d . . . . .
O12 O 0.26544(18) 0.01456(9) 0.48720(13) 0.0576(7) Uani 1 1 d . . . . .
C9 C -0.0403(3) 0.08412(13) 0.25570(17) 0.0489(9) Uani 1 1 d . . . . .
C10 C 0.2983(3) 0.08899(13) 0.23806(16) 0.0484(9) Uani 1 1 d . . . . .
C11 C 0.0698(3) 0.14419(13) 0.23741(16) 0.0496(9) Uani 1 1 d . . . . .
C12 C -0.0188(3) 0.13068(13) 0.24097(16) 0.0504(9) Uani 1 1 d . . . . .
C13 C 0.2208(3) -0.05592(13) 0.24378(17) 0.0505(9) Uani 1 1 d . . . . .
C14 C 0.3384(3) 0.13063(14) 0.40284(18) 0.0573(10) Uani 1 1 d . . . . .
H57 H 0.3033 0.1372 0.3624 0.069 Uiso 1 1 calc R U . . .
H58 H 0.3915 0.1155 0.3944 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1605(2) -0.02077(12) 0.26336(16) 0.0467(8) Uani 1 1 d . . . . .
C16 C 0.1143(2) 0.05997(13) 0.25679(16) 0.0462(8) Uani 1 1 d . . . . .
C17 C 0.4769(3) -0.01819(16) 0.19791(19) 0.0593(10) Uani 1 1 d . . . . .
C18 C 0.1831(3) 0.20351(13) 0.22197(18) 0.0559(10) Uani 1 1 d . . . . .
C19 C 0.4182(3) 0.01617(14) 0.21669(18) 0.0522(9) Uani 1 1 d . . . . .
C20 C 0.4444(3) 0.06341(15) 0.21625(17) 0.0533(9) Uani 1 1 d . . . . .
C21 C 0.2447(3) 0.06787(13) 0.40174(19) 0.0574(10) Uani 1 1 d . . . . .
H59 H 0.2850 0.0509 0.3793 0.069 Uiso 1 1 calc R U . . .
H60 H 0.2015 0.0820 0.3704 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2544(3) 0.17014(13) 0.23530(17) 0.0529(9) Uani 1 1 d . . . . .
C23 C 0.5005(3) 0.15674(15) 0.27547(19) 0.0622(11) Uani 1 1 d . . . . .
H1 H 0.5424 0.1339 0.2763 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3357(3) -0.12313(15) 0.2075(2) 0.0631(11) Uani 1 1 d . . . . .
H2 H 0.3740 -0.1458 0.1980 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1948(3) -0.10171(13) 0.23246(19) 0.0566(10) Uani 1 1 d . . . . .
H3 H 0.1380 -0.1101 0.2375 0.068 Uiso 1 1 calc R U . . .
C26 C 0.3860(3) 0.09938(14) 0.23407(17) 0.0526(9) Uani 1 1 d . . . . .
C27 C 0.2334(3) 0.12334(13) 0.23861(17) 0.0508(9) Uani 1 1 d . . . . .
C28 C -0.1946(3) 0.10456(16) 0.23484(19) 0.0604(11) Uani 1 1 d . . . . .
H4 H -0.2528 0.0956 0.2314 0.073 Uiso 1 1 calc R U . . .
N4 N 0.3434(2) -0.01402(12) 0.61206(16) 0.0569(8) Uani 1 1 d . . . . .
C30 C 0.0928(3) 0.19066(13) 0.22394(17) 0.0539(10) Uani 1 1 d . . . . .
C31 C 0.4058(3) 0.20458(14) 0.5429(2) 0.0645(11) Uani 1 1 d . . . . .
H61 H 0.4023 0.2331 0.5198 0.077 Uiso 1 1 calc R U . . .
H62 H 0.4560 0.2063 0.5755 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1791(2) 0.02510(13) 0.25381(16) 0.0466(8) Uani 1 1 d . . . . .
C33 C 0.5054(3) -0.02275(14) 0.6180(2) 0.0618(11) Uani 1 1 d . . . . .
H63 H 0.5552 -0.0375 0.6423 0.074 Uiso 1 1 calc R U . . .
H64 H 0.4994 -0.0343 0.5748 0.074 Uiso 1 1 calc R U . . .
C34 C 0.2506(3) -0.13414(14) 0.2142(2) 0.0620(11) Uani 1 1 d . . . . .
H5 H 0.2308 -0.1637 0.2064 0.074 Uiso 1 1 calc R U . . .
C35 C 0.3650(3) -0.07861(14) 0.21464(19) 0.0578(10) Uani 1 1 d . . . . .
C36 C 0.3352(2) 0.00316(14) 0.23298(17) 0.0506(9) Uani 1 1 d . . . . .
C37 C 0.5234(3) 0.07372(16) 0.19077(19) 0.0608(11) Uani 1 1 d . . . . .
H6 H 0.5406 0.1039 0.1885 0.073 Uiso 1 1 calc R U . . .
C38 C 0.0195(2) 0.00472(13) 0.29858(17) 0.0483(9) Uani 1 1 d . . . . .
C39 C 0.6150(3) 0.08611(16) 0.6047(2) 0.0627(11) Uani 1 1 d . . . . .
H65 H 0.5998 0.0997 0.6434 0.075 Uiso 1 1 calc R U . . .
H66 H 0.6753 0.0937 0.6010 0.075 Uiso 1 1 calc R U . . .
C40 C -0.0460(3) -0.00387(14) 0.33806(18) 0.0542(9) Uani 1 1 d . . . . .
H7 H -0.0866 0.0188 0.3428 0.065 Uiso 1 1 calc R U . . .
C41 C -0.1752(3) 0.14956(16) 0.22408(19) 0.0630(11) Uani 1 1 d . . . . .
H8 H -0.2201 0.1706 0.2151 0.076 Uiso 1 1 calc R U . . .
C42 C 0.0239(3) 0.22383(14) 0.21258(18) 0.0599(11) Uani 1 1 d . . . . .
C43 C 0.0834(2) -0.03018(13) 0.29415(18) 0.0500(9) Uani 1 1 d . . . . .
C44 C 0.0751(3) -0.07109(14) 0.32942(19) 0.0555(10) Uani 1 1 d . . . . .
H9 H 0.1166 -0.0938 0.3280 0.067 Uiso 1 1 calc R U . . .
C45 C 0.0297(2) 0.04983(12) 0.27007(16) 0.0463(8) Uani 1 1 d . . . . .
C46 C 0.6049(3) 0.03656(16) 0.6073(2) 0.0634(11) Uani 1 1 d . . . . .
H67 H 0.6171 0.0232 0.5676 0.076 Uiso 1 1 calc R U . . .
H68 H 0.6464 0.0243 0.6414 0.076 Uiso 1 1 calc R U . . .
C47 C -0.0520(3) -0.04422(16) 0.3695(2) 0.0617(11) Uani 1 1 d . . . . .
H10 H -0.0970 -0.0488 0.3939 0.074 Uiso 1 1 calc R U . . .
C48 C -0.0878(3) 0.16374(14) 0.22655(17) 0.0558(10) Uani 1 1 d . . . . .
C49 C -0.0635(3) 0.20941(15) 0.21476(19) 0.0618(11) Uani 1 1 d . . . . .
H130 H -0.1076 0.2311 0.2081 0.074 Uiso 1 1 calc R U . . .
C50 C 0.3768(3) 0.22432(15) 0.27601(19) 0.0645(11) Uani 1 1 d . . . . .
H11 H 0.3360 0.2475 0.2775 0.077 Uiso 1 1 calc R U . . .
C51 C -0.1298(3) 0.07269(15) 0.25047(18) 0.0549(10) Uani 1 1 d . . . . .
H12 H -0.1456 0.0428 0.2578 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3070(3) -0.04349(13) 0.23106(17) 0.0504(9) Uani 1 1 d . . . . .
C53 C 0.2928(4) 0.03496(17) 0.6952(2) 0.0740(13) Uani 1 1 d . . . . .
H69 H 0.2528 0.0351 0.7268 0.089 Uiso 1 1 calc R U . . .
H70 H 0.3520 0.0354 0.7172 0.089 Uiso 1 1 calc R U . . .
B1 B 0.1392(3) 0.10911(16) 0.24280(19) 0.0506(10) Uani 1 1 d . . . . .
C55 C 0.4237(3) -0.03281(15) 0.6473(2) 0.0600(10) Uani 1 1 d . . . . .
H71 H 0.4173 -0.0655 0.6503 0.072 Uiso 1 1 calc R U . . .
H72 H 0.4306 -0.0207 0.6902 0.072 Uiso 1 1 calc R U . . .
C56 C 0.2003(3) 0.03623(15) 0.4427(2) 0.0619(11) Uani 1 1 d . . . . .
H73 H 0.1601 0.0531 0.4654 0.074 Uiso 1 1 calc R U . . .
H74 H 0.1672 0.0135 0.4165 0.074 Uiso 1 1 calc R U . . .
C57 C 0.3474(3) 0.18106(14) 0.25108(17) 0.0555(10) Uani 1 1 d . . . . .
C58 C 0.1991(3) 0.24881(14) 0.2028(2) 0.0642(11) Uani 1 1 d . . . . .
H13 H 0.2556 0.2575 0.1973 0.077 Uiso 1 1 calc R U . . .
C59 C 0.0088(3) -0.07820(15) 0.3650(2) 0.0597(10) Uani 1 1 d . . . . .
H14 H 0.0046 -0.1057 0.3861 0.072 Uiso 1 1 calc R U . . .
C60 C 0.1315(4) 0.28030(15) 0.1923(2) 0.0715(13) Uani 1 1 d . . . . .
H15 H 0.1440 0.3098 0.1806 0.086 Uiso 1 1 calc R U . . .
C61 C 0.3093(3) -0.04496(15) 0.5604(2) 0.0677(12) Uani 1 1 d . . . . .
H75 H 0.2886 -0.0725 0.5788 0.081 Uiso 1 1 calc R U . . .
H76 H 0.3568 -0.0534 0.5370 0.081 Uiso 1 1 calc R U . . .
C62 C 0.3249(3) 0.19942(14) 0.5745(2) 0.0624(11) Uani 1 1 d . . . . .
H77 H 0.3169 0.2262 0.5999 0.075 Uiso 1 1 calc R U . . .
H78 H 0.2741 0.1963 0.5426 0.075 Uiso 1 1 calc R U . . .
C63 C 0.3608(3) 0.17392(14) 0.4382(2) 0.0605(10) Uani 1 1 d . . . . .
H79 H 0.3882 0.1945 0.4110 0.073 Uiso 1 1 calc R U . . .
H80 H 0.3073 0.1881 0.4476 0.073 Uiso 1 1 calc R U . . .
C64 C 0.5532(3) -0.00548(17) 0.1738(2) 0.0632(11) Uani 1 1 d . . . . .
H16 H 0.5896 -0.0277 0.1606 0.076 Uiso 1 1 calc R U . . .
C65 C 0.4633(4) 0.23306(17) 0.2979(2) 0.0730(14) Uani 1 1 d . . . . .
H17 H 0.4800 0.2620 0.3127 0.088 Uiso 1 1 calc R U . . .
C66 C 0.4549(4) -0.06579(18) 0.2078(3) 0.0813(15) Uani 1 1 d . . . . .
H129 H 0.487(3) -0.0863(14) 0.189(2) 0.060(12) Uiso 1 1 d . . . . .
C67 C 0.5109(3) 0.16617(16) 0.4845(2) 0.0655(11) Uani 1 1 d . . . . .
H81 H 0.5276 0.1965 0.4726 0.079 Uiso 1 1 calc R U . . .
H82 H 0.5142 0.1463 0.4484 0.079 Uiso 1 1 calc R U . . .
C68 C 0.0464(4) 0.26901(15) 0.1987(2) 0.0683(12) Uani 1 1 d . . . . .
H18 H 0.0033 0.2913 0.1938 0.082 Uiso 1 1 calc R U . . .
C69 C 0.5258(3) 0.19886(17) 0.2982(2) 0.0696(12) Uani 1 1 d . . . . .
H19 H 0.5840 0.2046 0.3136 0.084 Uiso 1 1 calc R U . . .
B2 B 0.2700(3) 0.03884(15) 0.2405(2) 0.0480(10) Uani 1 1 d . . . . .
C71 C 0.4130(3) 0.14663(15) 0.25072(18) 0.0572(10) Uani 1 1 d . . . . .
C72 C 0.2790(3) -0.00685(17) 0.6557(2) 0.0715(13) Uani 1 1 d . . . . .
H83 H 0.2800 -0.0329 0.6839 0.086 Uiso 1 1 calc R U . . .
H84 H 0.2214 -0.0055 0.6312 0.086 Uiso 1 1 calc R U . . .
C73 C 0.5750(3) 0.03985(17) 0.16935(19) 0.0632(11) Uani 1 1 d . . . . .
H20 H 0.6250 0.0478 0.1518 0.076 Uiso 1 1 calc R U . . .
C74 C 0.2358(3) -0.02520(16) 0.5144(2) 0.0723(13) Uani 1 1 d . . . . .
H85 H 0.2169 -0.0472 0.4813 0.087 Uiso 1 1 calc R U . . .
H86 H 0.1864 -0.0181 0.5366 0.087 Uiso 1 1 calc R U . . .
C75 C 0.5755(3) 0.14985(15) 0.5396(2) 0.0690(12) Uani 1 1 d . . . . .
H87 H 0.6347 0.1535 0.5298 0.083 Uiso 1 1 calc R U . . .
H88 H 0.5694 0.1676 0.5773 0.083 Uiso 1 1 calc R U . . .
C76 C 0.2621(4) 0.15504(17) 0.6489(2) 0.0787(14) Uani 1 1 d . . . . .
H89 H 0.2088 0.1503 0.6198 0.094 Uiso 1 1 calc R U . . .
H90 H 0.2551 0.1824 0.6732 0.094 Uiso 1 1 calc R U . . .
C77 C 0.2784(4) 0.11505(18) 0.6928(2) 0.0829(15) Uani 1 1 d . . . . .
H91 H 0.3345 0.1184 0.7192 0.099 Uiso 1 1 calc R U . . .
H92 H 0.2332 0.1133 0.7205 0.099 Uiso 1 1 calc R U . . .
K2 K 0.14405(6) 0.08630(3) 0.00146(4) 0.0531(2) Uani 1 1 d . . . . .
O1 O 0.15407(18) 0.03813(9) -0.11308(11) 0.0537(6) Uani 1 1 d . . . . .
O2 O 0.11541(18) 0.01434(10) 0.07537(13) 0.0603(7) Uani 1 1 d . . . . .
O3 O 0.32982(19) 0.09847(10) 0.03331(13) 0.0609(7) Uani 1 1 d . . . . .
O4 O -0.01821(19) 0.08260(11) 0.05432(14) 0.0665(8) Uani 1 1 d . . . . .
O5 O 0.0735(3) 0.12400(11) -0.12096(15) 0.0806(10) Uani 1 1 d . . . . .
N1 N 0.2612(2) 0.00513(11) 0.00476(15) 0.0540(8) Uani 1 1 d . . . . .
C112 C 0.3410(3) 0.13337(18) 0.0810(2) 0.0715(13) Uani 1 1 d . . . . .
H21 H 0.4030 0.1384 0.0938 0.086 Uiso 1 1 calc R U . . .
H22 H 0.3157 0.1233 0.1181 0.086 Uiso 1 1 calc R U . . .
O6 O 0.2103(2) 0.16971(11) 0.04391(17) 0.0773(9) Uani 1 1 d . . . . .
C114 C 0.1414(3) 0.06434(17) -0.17026(19) 0.0662(12) Uani 1 1 d . . . . .
H23 H 0.1350 0.0441 -0.2067 0.079 Uiso 1 1 calc R U . . .
H24 H 0.1922 0.0833 -0.1726 0.079 Uiso 1 1 calc R U . . .
C115 C 0.3748(3) 0.05794(16) 0.0550(2) 0.0681(12) Uani 1 1 d . . . . .
H25 H 0.3581 0.0491 0.0958 0.082 Uiso 1 1 calc R U . . .
H26 H 0.4373 0.0634 0.0606 0.082 Uiso 1 1 calc R U . . .
C116 C 0.2505(3) -0.02199(15) 0.0614(2) 0.0613(11) Uani 1 1 d . . . . .
H27 H 0.2815 -0.0071 0.0986 0.074 Uiso 1 1 calc R U . . .
H28 H 0.2772 -0.0516 0.0576 0.074 Uiso 1 1 calc R U . . .
N2 N 0.0249(3) 0.16780(13) -0.00607(19) 0.0735(11) Uani 1 1 d . . . . .
C118 C 0.2235(3) 0.00599(16) -0.1136(2) 0.0636(11) Uani 1 1 d . . . . .
H29 H 0.2776 0.0219 -0.1174 0.076 Uiso 1 1 calc R U . . .
H30 H 0.2109 -0.0141 -0.1499 0.076 Uiso 1 1 calc R U . . .
C119 C 0.2341(3) -0.02173(15) -0.0531(2) 0.0606(11) Uani 1 1 d . . . . .
H31 H 0.1790 -0.0366 -0.0490 0.073 Uiso 1 1 calc R U . . .
H32 H 0.2772 -0.0453 -0.0564 0.073 Uiso 1 1 calc R U . . .
C120 C 0.3004(3) 0.17566(18) 0.0582(3) 0.0800(15) Uani 1 1 d . . . . .
H33 H 0.3126 0.1990 0.0905 0.096 Uiso 1 1 calc R U . . .
H34 H 0.3243 0.1855 0.0205 0.096 Uiso 1 1 calc R U . . .
C121 C 0.1551(3) -0.02871(15) 0.0716(2) 0.0639(11) Uani 1 1 d . . . . .
H35 H 0.1244 -0.0460 0.0365 0.077 Uiso 1 1 calc R U . . .
H36 H 0.1522 -0.0456 0.1106 0.077 Uiso 1 1 calc R U . . .
C122 C -0.0054(4) 0.15004(18) -0.1202(3) 0.0923(18) Uani 1 1 d . . . . .
H37 H -0.0524 0.1304 -0.1106 0.111 Uiso 1 1 calc R U . . .
H38 H -0.0225 0.1639 -0.1615 0.111 Uiso 1 1 calc R U . . .
C123 C 0.0309(3) 0.01067(17) 0.0968(2) 0.0685(12) Uani 1 1 d . . . . .
H39 H 0.0354 -0.0080 0.1348 0.082 Uiso 1 1 calc R U . . .
H40 H -0.0099 -0.0038 0.0642 0.082 Uiso 1 1 calc R U . . .
C124 C 0.3529(3) 0.02002(16) 0.0075(2) 0.0658(11) Uani 1 1 d . . . . .
H41 H 0.3632 0.0303 -0.0343 0.079 Uiso 1 1 calc R U . . .
H42 H 0.3912 -0.0056 0.0191 0.079 Uiso 1 1 calc R U . . .
C125 C 0.0704(3) 0.20165(16) 0.0400(2) 0.0730(13) Uani 1 1 d . . . . .
H43 H 0.0407 0.2307 0.0334 0.088 Uiso 1 1 calc R U . . .
H44 H 0.0647 0.1917 0.0829 0.088 Uiso 1 1 calc R U . . .
C126 C 0.0637(4) 0.09300(16) -0.1725(2) 0.0728(13) Uani 1 1 d . . . . .
H45 H 0.0551 0.1096 -0.2123 0.087 Uiso 1 1 calc R U . . .
H46 H 0.0127 0.0741 -0.1703 0.087 Uiso 1 1 calc R U . . .
C127 C -0.0599(3) 0.15475(19) 0.0133(3) 0.0820(15) Uani 1 1 d . . . . .
H47 H -0.0911 0.1822 0.0221 0.098 Uiso 1 1 calc R U . . .
H48 H -0.0943 0.1395 -0.0222 0.098 Uiso 1 1 calc R U . . .
C128 C -0.0014(3) 0.05604(18) 0.1108(2) 0.0695(12) Uani 1 1 d . . . . .
H49 H -0.0548 0.0531 0.1300 0.083 Uiso 1 1 calc R U . . .
H50 H 0.0416 0.0713 0.1410 0.083 Uiso 1 1 calc R U . . .
C129 C -0.0543(3) 0.12562(18) 0.0680(3) 0.0801(14) Uani 1 1 d . . . . .
H51 H -0.0178 0.1398 0.1033 0.096 Uiso 1 1 calc R U . . .
H52 H -0.1121 0.1213 0.0802 0.096 Uiso 1 1 calc R U . . .
C130 C 0.0124(4) 0.18651(17) -0.0697(2) 0.0845(15) Uani 1 1 d . . . . .
H53 H 0.0643 0.2034 -0.0767 0.101 Uiso 1 1 calc R U . . .
H54 H -0.0363 0.2076 -0.0735 0.101 Uiso 1 1 calc R U . . .
C131 C 0.1618(4) 0.2084(2) 0.0353(3) 0.108(2) Uani 1 1 d . . . . .
H55 H 0.1675 0.2209 -0.0063 0.129 Uiso 1 1 calc R U . . .
H56 H 0.1851 0.2306 0.0669 0.129 Uiso 1 1 calc R U . . .
K3 K 0.49126(5) 0.24753(3) 0.97048(4) 0.0499(2) Uani 1 1 d . . . . .
O13 O 0.53966(18) 0.22212(9) 1.10044(13) 0.0570(7) Uani 1 1 d . . . . .
N5 N 0.6182(2) 0.16836(11) 1.00411(16) 0.0545(8) Uani 1 1 d . . . . .
O14 O 0.53478(19) 0.32050(9) 0.90314(14) 0.0603(7) Uani 1 1 d . . . . .
O15 O 0.66483(18) 0.25192(9) 0.93845(12) 0.0534(6) Uani 1 1 d . . . . .
N6 N 0.3618(2) 0.32692(11) 0.94056(16) 0.0574(8) Uani 1 1 d . . . . .
O16 O 0.43318(18) 0.29949(10) 1.07074(12) 0.0573(7) Uani 1 1 d . . . . .
O17 O 0.45946(18) 0.16196(9) 0.90987(14) 0.0600(7) Uani 1 1 d . . . . .
O18 O 0.33086(19) 0.23187(10) 0.89053(14) 0.0644(8) Uani 1 1 d . . . . .
C144 C 0.6181(3) 0.19666(15) 1.1154(2) 0.0600(10) Uani 1 1 d . . . . .
H93 H 0.6229 0.1861 1.1591 0.072 Uiso 1 1 calc R U . . .
H94 H 0.6681 0.2159 1.1112 0.072 Uiso 1 1 calc R U . . .
C145 C 0.5355(3) 0.25919(15) 1.1430(2) 0.0626(11) Uani 1 1 d . . . . .
H95 H 0.5788 0.2818 1.1358 0.075 Uiso 1 1 calc R U . . .
H96 H 0.5483 0.2486 1.1865 0.075 Uiso 1 1 calc R U . . .
C146 C 0.3474(3) 0.31893(15) 1.0558(2) 0.0603(10) Uani 1 1 d . . . . .
H97 H 0.3322 0.3359 1.0920 0.072 Uiso 1 1 calc R U . . .
H98 H 0.3044 0.2950 1.0459 0.072 Uiso 1 1 calc R U . . .
C147 C 0.7054(3) 0.18268(15) 0.9929(2) 0.0620(11) Uani 1 1 d . . . . .
H99 H 0.7419 0.1559 0.9915 0.074 Uiso 1 1 calc R U . . .
H100 H 0.7309 0.2012 1.0285 0.074 Uiso 1 1 calc R U . . .
C148 C 0.3998(3) 0.35910(14) 0.8978(2) 0.0648(11) Uani 1 1 d . . . . .
H101 H 0.3737 0.3888 0.9014 0.078 Uiso 1 1 calc R U . . .
H102 H 0.3852 0.3489 0.8542 0.078 Uiso 1 1 calc R U . . .
C149 C 0.5897(3) 0.12899(14) 0.9635(2) 0.0620(11) Uani 1 1 d . . . . .
H103 H 0.6133 0.1015 0.9844 0.074 Uiso 1 1 calc R U . . .
H104 H 0.6138 0.1318 0.9237 0.074 Uiso 1 1 calc R U . . .
C150 C 0.2945(3) 0.27201(15) 0.8585(2) 0.0699(12) Uani 1 1 d . . . . .
H105 H 0.2394 0.2648 0.8330 0.084 Uiso 1 1 calc R U . . .
H106 H 0.3342 0.2837 0.8306 0.084 Uiso 1 1 calc R U . . .
C151 C 0.6562(3) 0.27721(15) 0.87953(18) 0.0605(11) Uani 1 1 d . . . . .
H107 H 0.6153 0.2620 0.8477 0.073 Uiso 1 1 calc R U . . .
H108 H 0.7123 0.2791 0.8639 0.073 Uiso 1 1 calc R U . . .
C152 C 0.6241(3) 0.32324(15) 0.8915(2) 0.0634(11) Uani 1 1 d . . . . .
H109 H 0.6596 0.3365 0.9281 0.076 Uiso 1 1 calc R U . . .
H110 H 0.6283 0.3425 0.8550 0.076 Uiso 1 1 calc R U . . .
C153 C 0.3722(3) 0.15458(16) 0.8815(2) 0.0692(12) Uani 1 1 d . . . . .
H111 H 0.3356 0.1479 0.9142 0.083 Uiso 1 1 calc R U . . .
H112 H 0.3700 0.1288 0.8529 0.083 Uiso 1 1 calc R U . . .
C154 C 0.4973(3) 0.36337(14) 0.9125(2) 0.0630(11) Uani 1 1 d . . . . .
H113 H 0.5186 0.3858 0.8848 0.076 Uiso 1 1 calc R U . . .
H114 H 0.5132 0.3731 0.9562 0.076 Uiso 1 1 calc R U . . .
C155 C 0.6175(3) 0.15668(15) 1.0714(2) 0.0629(11) Uani 1 1 d . . . . .
H115 H 0.6682 0.1380 1.0854 0.076 Uiso 1 1 calc R U . . .
H116 H 0.5659 0.1385 1.0751 0.076 Uiso 1 1 calc R U . . .
C156 C 0.3476(3) 0.34961(14) 1.0002(2) 0.0633(11) Uani 1 1 d . . . . .
H117 H 0.2921 0.3655 0.9933 0.076 Uiso 1 1 calc R U . . .
H118 H 0.3930 0.3723 1.0104 0.076 Uiso 1 1 calc R U . . .
C157 C 0.4466(3) 0.27999(16) 1.1330(2) 0.0617(11) Uani 1 1 d . . . . .
H119 H 0.4027 0.2570 1.1369 0.074 Uiso 1 1 calc R U . . .
H120 H 0.4420 0.3033 1.1647 0.074 Uiso 1 1 calc R U . . .
C158 C 0.4920(3) 0.12426(14) 0.9490(2) 0.0620(11) Uani 1 1 d . . . . .
H121 H 0.4771 0.0958 0.9270 0.074 Uiso 1 1 calc R U . . .
H122 H 0.4660 0.1243 0.9882 0.074 Uiso 1 1 calc R U . . .
C159 C 0.2804(3) 0.30736(15) 0.9079(2) 0.0691(12) Uani 1 1 d . . . . .
H123 H 0.2446 0.3317 0.8875 0.083 Uiso 1 1 calc R U . . .
H124 H 0.2483 0.2936 0.9394 0.083 Uiso 1 1 calc R U . . .
C160 C 0.7062(3) 0.20921(14) 0.9324(2) 0.0617(11) Uani 1 1 d . . . . .
H125 H 0.7660 0.2139 0.9244 0.074 Uiso 1 1 calc R U . . .
H126 H 0.6755 0.1924 0.8969 0.074 Uiso 1 1 calc R U . . .
C161 C 0.3397(3) 0.19564(16) 0.8460(2) 0.0718(13) Uani 1 1 d . . . . .
H127 H 0.3804 0.2046 0.8170 0.086 Uiso 1 1 calc R U . . .
H128 H 0.2836 0.1894 0.8211 0.086 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 O9 2.762(3) . ?
K1 O7 2.794(3) . ?
K1 O8 2.795(3) . ?
K1 O12 2.833(3) . ?
K1 O10 2.859(3) . ?
K1 O11 2.875(3) . ?
K1 N4 3.014(3) . ?
K1 N3 3.021(3) . ?
O7 C77 1.424(6) . ?
O7 C53 1.438(5) . ?
O8 C46 1.419(5) . ?
O8 C33 1.427(5) . ?
O9 C21 1.418(5) . ?
O9 C14 1.431(5) . ?
O10 C76 1.422(5) . ?
O10 C62 1.424(5) . ?
O11 C75 1.414(5) . ?
O11 C39 1.431(5) . ?
N3 C67 1.468(5) . ?
N3 C63 1.481(5) . ?
N3 C31 1.482(5) . ?
O12 C74 1.406(5) . ?
O12 C56 1.433(5) . ?
C9 C51 1.412(6) . ?
C9 C12 1.452(5) . ?
C9 C45 1.480(5) . ?
C10 C26 1.400(5) . ?
C10 C27 1.424(5) . ?
C10 B2 1.541(6) . ?
C11 C12 1.436(6) . ?
C11 C30 1.449(5) . ?
C11 B1 1.479(6) . ?
C12 C48 1.444(5) . ?
C13 C25 1.416(6) . ?
C13 C52 1.439(6) . ?
C13 C15 1.487(5) . ?
C14 C63 1.494(6) . ?
C14 H57 0.9700 . ?
C14 H58 0.9700 . ?
C15 C32 1.399(5) . ?
C15 C43 1.458(5) . ?
C16 C45 1.403(5) . ?
C16 C32 1.440(5) . ?
C16 B1 1.534(6) . ?
C17 C64 1.395(6) . ?
C17 C19 1.448(6) . ?
C17 C66 1.462(7) . ?
C18 C58 1.423(6) . ?
C18 C30 1.450(6) . ?
C18 C22 1.473(6) . ?
C19 C36 1.422(6) . ?
C19 C20 1.447(6) . ?
C20 C37 1.430(6) . ?
C20 C26 1.471(6) . ?
C21 C56 1.500(6) . ?
C21 H59 0.9700 . ?
C21 H60 0.9700 . ?
C22 C27 1.418(5) . ?
C22 C57 1.465(6) . ?
C23 C69 1.366(6) . ?
C23 C71 1.415(6) . ?
C23 H1 0.9300 . ?
C24 C34 1.378(6) . ?
C24 C35 1.386(6) . ?
C24 H2 0.9300 . ?
C25 C34 1.375(6) . ?
C25 H3 0.9300 . ?
C26 C71 1.479(6) . ?
C27 B1 1.527(6) . ?
C28 C51 1.377(6) . ?
C28 C41 1.382(6) . ?
C28 H4 0.9300 . ?
N4 C72 1.461(5) . ?
N4 C61 1.466(5) . ?
N4 C55 1.467(5) . ?
C30 C42 1.439(6) . ?
C31 C62 1.501(6) . ?
C31 H61 0.9700 . ?
C31 H62 0.9700 . ?
C32 B2 1.521(6) . ?
C33 C55 1.507(6) . ?
C33 H63 0.9700 . ?
C33 H64 0.9700 . ?
C34 H5 0.9300 . ?
C35 C52 1.439(6) . ?
C35 C66 1.464(7) . ?
C36 C52 1.438(6) . ?
C36 B2 1.477(6) . ?
C37 C73 1.389(6) . ?
C37 H6 0.9300 . ?
C38 C40 1.418(6) . ?
C38 C43 1.434(5) . ?
C38 C45 1.475(5) . ?
C39 C46 1.467(6) . ?
C39 H65 0.9700 . ?
C39 H66 0.9700 . ?
C40 C47 1.370(6) . ?
C40 H7 0.9300 . ?
C41 C48 1.406(6) . ?
C41 H8 0.9300 . ?
C42 C68 1.414(6) . ?
C42 C49 1.420(6) . ?
C43 C44 1.431(6) . ?
C44 C59 1.365(6) . ?
C44 H9 0.9300 . ?
C46 H67 0.9700 . ?
C46 H68 0.9700 . ?
C47 C59 1.383(6) . ?
C47 H10 0.9300 . ?
C48 C49 1.425(6) . ?
C49 H130 0.9300 . ?
C50 C65 1.378(7) . ?
C50 C57 1.428(6) . ?
C50 H11 0.9300 . ?
C51 H12 0.9300 . ?
C53 C72 1.486(7) . ?
C53 H69 0.9700 . ?
C53 H70 0.9700 . ?
C55 H71 0.9700 . ?
C55 H72 0.9700 . ?
C56 H73 0.9700 . ?
C56 H74 0.9700 . ?
C57 C71 1.432(6) . ?
C58 C60 1.391(7) . ?
C58 H13 0.9300 . ?
C59 H14 0.9300 . ?
C60 C68 1.378(7) . ?
C60 H15 0.9300 . ?
C61 C74 1.511(6) . ?
C61 H75 0.9700 . ?
C61 H76 0.9700 . ?
C62 H77 0.9700 . ?
C62 H78 0.9700 . ?
C63 H79 0.9700 . ?
C63 H80 0.9700 . ?
C64 C73 1.381(6) . ?
C64 H16 0.9300 . ?
C65 C69 1.393(7) . ?
C65 H17 0.9300 . ?
C66 H129 0.91(4) . ?
C67 C75 1.510(7) . ?
C67 H81 0.9700 . ?
C67 H82 0.9700 . ?
C68 H18 0.9300 . ?
C69 H19 0.9300 . ?
C72 H83 0.9700 . ?
C72 H84 0.9700 . ?
C73 H20 0.9300 . ?
C74 H85 0.9700 . ?
C74 H86 0.9700 . ?
C75 H87 0.9700 . ?
C75 H88 0.9700 . ?
C76 C77 1.501(7) . ?
C76 H89 0.9700 . ?
C76 H90 0.9700 . ?
C77 H91 0.9700 . ?
C77 H92 0.9700 . ?
K2 O2 2.704(3) . ?
K2 O6 2.761(3) . ?
K2 O1 2.834(3) . ?
K2 O4 2.878(3) . ?
K2 O3 2.879(3) . ?
K2 O5 2.899(3) . ?
K2 N1 2.989(3) . ?
K2 N2 3.011(4) . ?
O1 C114 1.428(5) . ?
O1 C118 1.430(5) . ?
O2 C121 1.413(5) . ?
O2 C123 1.441(5) . ?
O3 C115 1.424(5) . ?
O3 C112 1.435(5) . ?
O4 C128 1.424(5) . ?
O4 C129 1.427(6) . ?
O5 C126 1.416(5) . ?
O5 C122 1.440(6) . ?
N1 C116 1.470(5) . ?
N1 C119 1.472(5) . ?
N1 C124 1.475(5) . ?
C112 C120 1.447(7) . ?
C112 H21 0.9700 . ?
C112 H22 0.9700 . ?
O6 C131 1.361(7) . ?
O6 C120 1.394(6) . ?
C114 C126 1.460(7) . ?
C114 H23 0.9700 . ?
C114 H24 0.9700 . ?
C115 C124 1.510(6) . ?
C115 H25 0.9700 . ?
C115 H26 0.9700 . ?
C116 C121 1.529(6) . ?
C116 H27 0.9700 . ?
C116 H28 0.9700 . ?
N2 C130 1.446(6) . ?
N2 C127 1.474(7) . ?
N2 C125 1.502(6) . ?
C118 C119 1.510(6) . ?
C118 H29 0.9700 . ?
C118 H30 0.9700 . ?
C119 H31 0.9700 . ?
C119 H32 0.9700 . ?
C120 H33 0.9700 . ?
C120 H34 0.9700 . ?
C121 H35 0.9700 . ?
C121 H36 0.9700 . ?
C122 C130 1.515(7) . ?
C122 H37 0.9700 . ?
C122 H38 0.9700 . ?
C123 C128 1.468(7) . ?
C123 H39 0.9700 . ?
C123 H40 0.9700 . ?
C124 H41 0.9700 . ?
C124 H42 0.9700 . ?
C125 C131 1.440(8) . ?
C125 H43 0.9700 . ?
C125 H44 0.9700 . ?
C126 H45 0.9700 . ?
C126 H46 0.9700 . ?
C127 C129 1.435(8) . ?
C127 H47 0.9700 . ?
C127 H48 0.9700 . ?
C128 H49 0.9700 . ?
C128 H50 0.9700 . ?
C129 H51 0.9700 . ?
C129 H52 0.9700 . ?
C130 H53 0.9700 . ?
C130 H54 0.9700 . ?
C131 H55 0.9700 . ?
C131 H56 0.9700 . ?
K3 O14 2.711(3) . ?
K3 O17 2.838(3) . ?
K3 O18 2.846(3) . ?
K3 O15 2.852(3) . ?
K3 O13 2.857(3) . ?
K3 O16 2.857(3) . ?
K3 N5 3.065(3) . ?
K3 N6 3.083(3) . ?
K3 C151 3.502(4) . ?
O13 C145 1.422(5) . ?
O13 C144 1.422(5) . ?
N5 C147 1.459(5) . ?
N5 C155 1.470(5) . ?
N5 C149 1.475(5) . ?
O14 C154 1.412(5) . ?
O14 C152 1.434(5) . ?
O15 C160 1.422(5) . ?
O15 C151 1.445(5) . ?
N6 C159 1.468(5) . ?
N6 C156 1.472(5) . ?
N6 C148 1.484(6) . ?
O16 C157 1.428(5) . ?
O16 C146 1.439(5) . ?
O17 C153 1.416(5) . ?
O17 C158 1.435(5) . ?
O18 C150 1.437(5) . ?
O18 C161 1.443(5) . ?
C144 C155 1.500(6) . ?
C144 H93 0.9700 . ?
C144 H94 0.9700 . ?
C145 C157 1.490(6) . ?
C145 H95 0.9700 . ?
C145 H96 0.9700 . ?
C146 C156 1.485(6) . ?
C146 H97 0.9700 . ?
C146 H98 0.9700 . ?
C147 C160 1.503(6) . ?
C147 H99 0.9700 . ?
C147 H100 0.9700 . ?
C148 C154 1.500(6) . ?
C148 H101 0.9700 . ?
C148 H102 0.9700 . ?
C149 C158 1.504(6) . ?
C149 H103 0.9700 . ?
C149 H104 0.9700 . ?
C150 C159 1.512(6) . ?
C150 H105 0.9700 . ?
C150 H106 0.9700 . ?
C151 C152 1.475(6) . ?
C151 H107 0.9700 . ?
C151 H108 0.9700 . ?
C152 H109 0.9700 . ?
C152 H110 0.9700 . ?
C153 C161 1.475(6) . ?
C153 H111 0.9700 . ?
C153 H112 0.9700 . ?
C154 H113 0.9700 . ?
C154 H114 0.9700 . ?
C155 H115 0.9700 . ?
C155 H116 0.9700 . ?
C156 H117 0.9700 . ?
C156 H118 0.9700 . ?
C157 H119 0.9700 . ?
C157 H120 0.9700 . ?
C158 H121 0.9700 . ?
C158 H122 0.9700 . ?
C159 H123 0.9700 . ?
C159 H124 0.9700 . ?
C160 H125 0.9700 . ?
C160 H126 0.9700 . ?
C161 H127 0.9700 . ?
C161 H128 0.9700 . ?

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
O9 K1 O7 114.27(9) . . ?
O9 K1 O8 145.02(9) . . ?
O7 K1 O8 96.25(9) . . ?
O9 K1 O12 59.96(8) . . ?
O7 K1 O12 89.69(9) . . ?
O8 K1 O12 105.86(9) . . ?
O9 K1 O10 91.87(8) . . ?
O7 K1 O10 60.18(8) . . ?
O8 K1 O10 119.12(9) . . ?
O12 K1 O10 126.86(9) . . ?
O9 K1 O11 105.21(8) . . ?
O7 K1 O11 132.80(9) . . ?
O8 K1 O11 59.49(8) . . ?
O12 K1 O11 133.67(9) . . ?
O10 K1 O11 94.87(9) . . ?
O9 K1 N4 118.81(9) . . ?
O7 K1 N4 61.76(9) . . ?
O8 K1 N4 60.39(9) . . ?
O12 K1 N4 59.02(9) . . ?
O10 K1 N4 121.39(9) . . ?
O11 K1 N4 119.24(9) . . ?
O9 K1 N3 60.65(9) . . ?
O7 K1 N3 119.75(9) . . ?
O8 K1 N3 119.09(9) . . ?
O12 K1 N3 120.31(9) . . ?
O10 K1 N3 60.13(9) . . ?
O11 K1 N3 60.04(9) . . ?
N4 K1 N3 178.48(10) . . ?
C77 O7 C53 111.5(3) . . ?
C77 O7 K1 115.7(3) . . ?
C53 O7 K1 113.5(2) . . ?
C46 O8 C33 111.6(3) . . ?
C46 O8 K1 118.2(2) . . ?
C33 O8 K1 116.2(2) . . ?
C21 O9 C14 110.6(3) . . ?
C21 O9 K1 119.0(2) . . ?
C14 O9 K1 114.6(2) . . ?
C76 O10 C62 111.6(3) . . ?
C76 O10 K1 112.9(3) . . ?
C62 O10 K1 116.9(2) . . ?
C75 O11 C39 112.0(3) . . ?
C75 O11 K1 117.5(2) . . ?
C39 O11 K1 110.6(2) . . ?
C67 N3 C63 109.2(3) . . ?
C67 N3 C31 111.9(3) . . ?
C63 N3 C31 109.0(3) . . ?
C67 N3 K1 108.1(2) . . ?
C63 N3 K1 109.3(2) . . ?
C31 N3 K1 109.3(2) . . ?
C74 O12 C56 113.6(3) . . ?
C74 O12 K1 122.9(2) . . ?
C56 O12 K1 113.0(2) . . ?
C51 C9 C12 117.1(4) . . ?
C51 C9 C45 122.3(4) . . ?
C12 C9 C45 120.4(3) . . ?
C26 C10 C27 122.2(4) . . ?
C26 C10 B2 119.4(4) . . ?
C27 C10 B2 118.4(3) . . ?
C12 C11 C30 122.0(3) . . ?
C12 C11 B1 119.2(3) . . ?
C30 C11 B1 118.6(4) . . ?
C11 C12 C48 118.9(4) . . ?
C11 C12 C9 121.2(3) . . ?
C48 C12 C9 119.8(4) . . ?
C25 C13 C52 117.3(4) . . ?
C25 C13 C15 122.3(4) . . ?
C52 C13 C15 120.3(3) . . ?
O9 C14 C63 109.2(3) . . ?
O9 C14 H57 109.8 . . ?
C63 C14 H57 109.8 . . ?
O9 C14 H58 109.8 . . ?
C63 C14 H58 109.8 . . ?
H57 C14 H58 108.3 . . ?
C32 C15 C43 116.3(3) . . ?
C32 C15 C13 118.8(3) . . ?
C43 C15 C13 124.9(3) . . ?
C45 C16 C32 121.9(3) . . ?
C45 C16 B1 120.1(3) . . ?
C32 C16 B1 118.0(3) . . ?
C64 C17 C19 120.2(4) . . ?
C64 C17 C66 122.2(4) . . ?
C19 C17 C66 117.6(4) . . ?
C58 C18 C30 117.1(4) . . ?
C58 C18 C22 121.6(4) . . ?
C30 C18 C22 121.2(3) . . ?
C36 C19 C20 121.4(4) . . ?
C36 C19 C17 119.7(4) . . ?
C20 C19 C17 118.8(4) . . ?
C37 C20 C19 117.3(4) . . ?
C37 C20 C26 121.8(4) . . ?
C19 C20 C26 120.4(3) . . ?
O9 C21 C56 109.5(3) . . ?
O9 C21 H59 109.8 . . ?
C56 C21 H59 109.8 . . ?
O9 C21 H60 109.8 . . ?
C56 C21 H60 109.8 . . ?
H59 C21 H60 108.2 . . ?
C27 C22 C57 115.2(4) . . ?
C27 C22 C18 119.0(4) . . ?
C57 C22 C18 125.6(4) . . ?
C69 C23 C71 122.3(5) . . ?
C69 C23 H1 118.8 . . ?
C71 C23 H1 118.8 . . ?
C34 C24 C35 120.7(4) . . ?
C34 C24 H2 119.6 . . ?
C35 C24 H2 119.6 . . ?
C34 C25 C13 122.2(4) . . ?
C34 C25 H3 118.9 . . ?
C13 C25 H3 118.9 . . ?
C10 C26 C20 119.2(4) . . ?
C10 C26 C71 115.7(4) . . ?
C20 C26 C71 125.0(4) . . ?
C22 C27 C10 121.5(4) . . ?
C22 C27 B1 119.7(4) . . ?
C10 C27 B1 118.9(3) . . ?
C51 C28 C41 121.6(4) . . ?
C51 C28 H4 119.2 . . ?
C41 C28 H4 119.2 . . ?
C72 N4 C61 110.9(4) . . ?
C72 N4 C55 109.3(3) . . ?
C61 N4 C55 110.0(3) . . ?
C72 N4 K1 107.4(3) . . ?
C61 N4 K1 109.2(2) . . ?
C55 N4 K1 110.0(2) . . ?
C42 C30 C11 118.5(4) . . ?
C42 C30 C18 120.7(4) . . ?
C11 C30 C18 120.8(4) . . ?
N3 C31 C62 114.5(4) . . ?
N3 C31 H61 108.6 . . ?
C62 C31 H61 108.6 . . ?
N3 C31 H62 108.6 . . ?
C62 C31 H62 108.6 . . ?
H61 C31 H62 107.6 . . ?
C15 C32 C16 121.5(3) . . ?
C15 C32 B2 119.7(3) . . ?
C16 C32 B2 118.8(3) . . ?
O8 C33 C55 108.8(3) . . ?
O8 C33 H63 109.9 . . ?
C55 C33 H63 109.9 . . ?
O8 C33 H64 109.9 . . ?
C55 C33 H64 109.9 . . ?
H63 C33 H64 108.3 . . ?
C25 C34 C24 120.5(4) . . ?
C25 C34 H5 119.7 . . ?
C24 C34 H5 119.7 . . ?
C24 C35 C52 120.0(4) . . ?
C24 C35 C66 122.1(4) . . ?
C52 C35 C66 117.9(4) . . ?
C19 C36 C52 121.9(4) . . ?
C19 C36 B2 118.9(4) . . ?
C52 C36 B2 118.2(4) . . ?
C73 C37 C20 121.8(4) . . ?
C73 C37 H6 119.1 . . ?
C20 C37 H6 119.1 . . ?
C40 C38 C43 117.5(3) . . ?
C40 C38 C45 121.7(3) . . ?
C43 C38 C45 120.3(3) . . ?
O11 C39 C46 109.2(4) . . ?
O11 C39 H65 109.8 . . ?
C46 C39 H65 109.8 . . ?
O11 C39 H66 109.8 . . ?
C46 C39 H66 109.8 . . ?
H65 C39 H66 108.3 . . ?
C47 C40 C38 122.8(4) . . ?
C47 C40 H7 118.6 . . ?
C38 C40 H7 118.6 . . ?
C28 C41 C48 120.4(4) . . ?
C28 C41 H8 119.8 . . ?
C48 C41 H8 119.8 . . ?
C68 C42 C49 123.2(4) . . ?
C68 C42 C30 118.3(4) . . ?
C49 C42 C30 118.4(4) . . ?
C44 C43 C38 117.2(4) . . ?
C44 C43 C15 121.9(4) . . ?
C38 C43 C15 120.2(3) . . ?
C59 C44 C43 122.9(4) . . ?
C59 C44 H9 118.5 . . ?
C43 C44 H9 118.5 . . ?
C16 C45 C38 115.2(3) . . ?
C16 C45 C9 119.1(3) . . ?
C38 C45 C9 125.6(3) . . ?
O8 C46 C39 110.1(4) . . ?
O8 C46 H67 109.6 . . ?
C39 C46 H67 109.6 . . ?
O8 C46 H68 109.6 . . ?
C39 C46 H68 109.6 . . ?
H67 C46 H68 108.2 . . ?
C40 C47 C59 120.1(4) . . ?
C40 C47 H10 119.9 . . ?
C59 C47 H10 119.9 . . ?
C41 C48 C49 123.1(4) . . ?
C41 C48 C12 119.0(4) . . ?
C49 C48 C12 117.9(4) . . ?
C42 C49 C48 124.0(4) . . ?
C42 C49 H130 118.0 . . ?
C48 C49 H130 118.0 . . ?
C65 C50 C57 122.5(5) . . ?
C65 C50 H11 118.8 . . ?
C57 C50 H11 118.8 . . ?
C28 C51 C9 121.9(4) . . ?
C28 C51 H12 119.1 . . ?
C9 C51 H12 119.1 . . ?
C36 C52 C35 119.7(4) . . ?
C36 C52 C13 121.4(3) . . ?
C35 C52 C13 118.9(4) . . ?
O7 C53 C72 110.2(4) . . ?
O7 C53 H69 109.6 . . ?
C72 C53 H69 109.6 . . ?
O7 C53 H70 109.6 . . ?
C72 C53 H70 109.6 . . ?
H69 C53 H70 108.1 . . ?
C11 B1 C27 119.3(4) . . ?
C11 B1 C16 118.3(4) . . ?
C27 B1 C16 122.3(4) . . ?
N4 C55 C33 114.4(3) . . ?
N4 C55 H71 108.7 . . ?
C33 C55 H71 108.7 . . ?
N4 C55 H72 108.7 . . ?
C33 C55 H72 108.7 . . ?
H71 C55 H72 107.6 . . ?
O12 C56 C21 108.8(3) . . ?
O12 C56 H73 109.9 . . ?
C21 C56 H73 109.9 . . ?
O12 C56 H74 109.9 . . ?
C21 C56 H74 109.9 . . ?
H73 C56 H74 108.3 . . ?
C50 C57 C71 116.2(4) . . ?
C50 C57 C22 122.2(4) . . ?
C71 C57 C22 121.0(4) . . ?
C60 C58 C18 121.0(5) . . ?
C60 C58 H13 119.5 . . ?
C18 C58 H13 119.5 . . ?
C44 C59 C47 119.5(4) . . ?
C44 C59 H14 120.3 . . ?
C47 C59 H14 120.3 . . ?
C68 C60 C58 121.9(4) . . ?
C68 C60 H15 119.1 . . ?
C58 C60 H15 119.1 . . ?
N4 C61 C74 114.1(4) . . ?
N4 C61 H75 108.7 . . ?
C74 C61 H75 108.7 . . ?
N4 C61 H76 108.7 . . ?
C74 C61 H76 108.7 . . ?
H75 C61 H76 107.6 . . ?
O10 C62 C31 108.7(3) . . ?
O10 C62 H77 109.9 . . ?
C31 C62 H77 109.9 . . ?
O10 C62 H78 109.9 . . ?
C31 C62 H78 109.9 . . ?
H77 C62 H78 108.3 . . ?
N3 C63 C14 113.4(3) . . ?
N3 C63 H79 108.9 . . ?
C14 C63 H79 108.9 . . ?
N3 C63 H80 108.9 . . ?
C14 C63 H80 108.9 . . ?
H79 C63 H80 107.7 . . ?
C73 C64 C17 120.6(4) . . ?
C73 C64 H16 119.7 . . ?
C17 C64 H16 119.7 . . ?
C50 C65 C69 120.4(4) . . ?
C50 C65 H17 119.8 . . ?
C69 C65 H17 119.8 . . ?
C17 C66 C35 120.1(4) . . ?
C17 C66 H129 115(3) . . ?
C35 C66 H129 117(3) . . ?
N3 C67 C75 113.7(4) . . ?
N3 C67 H81 108.8 . . ?
C75 C67 H81 108.8 . . ?
N3 C67 H82 108.8 . . ?
C75 C67 H82 108.8 . . ?
H81 C67 H82 107.7 . . ?
C60 C68 C42 120.7(4) . . ?
C60 C68 H18 119.6 . . ?
C42 C68 H18 119.6 . . ?
C23 C69 C65 119.2(5) . . ?
C23 C69 H19 120.4 . . ?
C65 C69 H19 120.4 . . ?
C36 B2 C32 119.3(4) . . ?
C36 B2 C10 118.4(4) . . ?
C32 B2 C10 122.2(4) . . ?
C23 C71 C57 119.4(4) . . ?
C23 C71 C26 120.7(4) . . ?
C57 C71 C26 119.3(4) . . ?
N4 C72 C53 114.7(4) . . ?
N4 C72 H83 108.6 . . ?
C53 C72 H83 108.6 . . ?
N4 C72 H84 108.6 . . ?
C53 C72 H84 108.6 . . ?
H83 C72 H84 107.6 . . ?
C64 C73 C37 120.9(4) . . ?
C64 C73 H20 119.6 . . ?
C37 C73 H20 119.6 . . ?
O12 C74 C61 109.1(4) . . ?
O12 C74 H85 109.9 . . ?
C61 C74 H85 109.9 . . ?
O12 C74 H86 109.9 . . ?
C61 C74 H86 109.9 . . ?
H85 C74 H86 108.3 . . ?
O11 C75 C67 108.7(4) . . ?
O11 C75 H87 109.9 . . ?
C67 C75 H87 109.9 . . ?
O11 C75 H88 109.9 . . ?
C67 C75 H88 109.9 . . ?
H87 C75 H88 108.3 . . ?
O10 C76 C77 109.1(4) . . ?
O10 C76 H89 109.9 . . ?
C77 C76 H89 109.9 . . ?
O10 C76 H90 109.9 . . ?
C77 C76 H90 109.9 . . ?
H89 C76 H90 108.3 . . ?
O7 C77 C76 108.7(4) . . ?
O7 C77 H91 109.9 . . ?
C76 C77 H91 109.9 . . ?
O7 C77 H92 109.9 . . ?
C76 C77 H92 109.9 . . ?
H91 C77 H92 108.3 . . ?
O2 K2 O6 126.00(10) . . ?
O2 K2 O1 97.91(9) . . ?
O6 K2 O1 131.55(10) . . ?
O2 K2 O4 61.78(9) . . ?
O6 K2 O4 102.14(10) . . ?
O1 K2 O4 117.67(8) . . ?
O2 K2 O3 101.28(9) . . ?
O6 K2 O3 59.94(9) . . ?
O1 K2 O3 95.58(8) . . ?
O4 K2 O3 143.52(8) . . ?
O2 K2 O5 138.37(10) . . ?
O6 K2 O5 91.79(10) . . ?
O1 K2 O5 58.67(9) . . ?
O4 K2 O5 96.94(10) . . ?
O3 K2 O5 113.97(10) . . ?
O2 K2 N1 60.44(9) . . ?
O6 K2 N1 120.32(10) . . ?
O1 K2 N1 61.27(8) . . ?
O4 K2 N1 121.03(9) . . ?
O3 K2 N1 60.89(9) . . ?
O5 K2 N1 118.69(10) . . ?
O2 K2 N2 120.50(11) . . ?
O6 K2 N2 60.52(11) . . ?
O1 K2 N2 117.04(10) . . ?
O4 K2 N2 59.61(11) . . ?
O3 K2 N2 119.70(10) . . ?
O5 K2 N2 59.62(11) . . ?
N1 K2 N2 178.30(10) . . ?
C114 O1 C118 111.7(3) . . ?
C114 O1 K2 116.2(2) . . ?
C118 O1 K2 117.6(2) . . ?
C121 O2 C123 111.6(3) . . ?
C121 O2 K2 124.2(2) . . ?
C123 O2 K2 117.8(3) . . ?
C115 O3 C112 111.3(3) . . ?
C115 O3 K2 113.5(2) . . ?
C112 O3 K2 106.1(2) . . ?
C128 O4 C129 110.4(4) . . ?
C128 O4 K2 106.1(2) . . ?
C129 O4 K2 115.4(3) . . ?
C126 O5 C122 110.3(4) . . ?
C126 O5 K2 115.7(3) . . ?
C122 O5 K2 114.2(3) . . ?
C116 N1 C119 109.9(3) . . ?
C116 N1 C124 109.9(3) . . ?
C119 N1 C124 110.9(3) . . ?
C116 N1 K2 108.6(2) . . ?
C119 N1 K2 107.7(2) . . ?
C124 N1 K2 109.8(2) . . ?
O3 C112 C120 111.9(4) . . ?
O3 C112 H21 109.2 . . ?
C120 C112 H21 109.2 . . ?
O3 C112 H22 109.2 . . ?
C120 C112 H22 109.2 . . ?
H21 C112 H22 107.9 . . ?
C131 O6 C120 116.1(4) . . ?
C131 O6 K2 121.7(3) . . ?
C120 O6 K2 119.9(3) . . ?
O1 C114 C126 111.0(4) . . ?
O1 C114 H23 109.4 . . ?
C126 C114 H23 109.4 . . ?
O1 C114 H24 109.4 . . ?
C126 C114 H24 109.4 . . ?
H23 C114 H24 108.0 . . ?
O3 C115 C124 110.3(3) . . ?
O3 C115 H25 109.6 . . ?
C124 C115 H25 109.6 . . ?
O3 C115 H26 109.6 . . ?
C124 C115 H26 109.6 . . ?
H25 C115 H26 108.1 . . ?
N1 C116 C121 113.6(3) . . ?
N1 C116 H27 108.9 . . ?
C121 C116 H27 108.9 . . ?
N1 C116 H28 108.9 . . ?
C121 C116 H28 108.9 . . ?
H27 C116 H28 107.7 . . ?
C130 N2 C127 110.2(4) . . ?
C130 N2 C125 110.3(4) . . ?
C127 N2 C125 110.3(4) . . ?
C130 N2 K2 110.9(3) . . ?
C127 N2 K2 109.7(3) . . ?
C125 N2 K2 105.3(3) . . ?
O1 C118 C119 110.3(3) . . ?
O1 C118 H29 109.6 . . ?
C119 C118 H29 109.6 . . ?
O1 C118 H30 109.6 . . ?
C119 C118 H30 109.6 . . ?
H29 C118 H30 108.1 . . ?
N1 C119 C118 113.9(4) . . ?
N1 C119 H31 108.8 . . ?
C118 C119 H31 108.8 . . ?
N1 C119 H32 108.8 . . ?
C118 C119 H32 108.8 . . ?
H31 C119 H32 107.7 . . ?
O6 C120 C112 109.9(4) . . ?
O6 C120 H33 109.7 . . ?
C112 C120 H33 109.7 . . ?
O6 C120 H34 109.7 . . ?
C112 C120 H34 109.7 . . ?
H33 C120 H34 108.2 . . ?
O2 C121 C116 109.0(3) . . ?
O2 C121 H35 109.9 . . ?
C116 C121 H35 109.9 . . ?
O2 C121 H36 109.9 . . ?
C116 C121 H36 109.9 . . ?
H35 C121 H36 108.3 . . ?
O5 C122 C130 108.1(4) . . ?
O5 C122 H37 110.1 . . ?
C130 C122 H37 110.1 . . ?
O5 C122 H38 110.1 . . ?
C130 C122 H38 110.1 . . ?
H37 C122 H38 108.4 . . ?
O2 C123 C128 110.0(4) . . ?
O2 C123 H39 109.7 . . ?
C128 C123 H39 109.7 . . ?
O2 C123 H40 109.7 . . ?
C128 C123 H40 109.7 . . ?
H39 C123 H40 108.2 . . ?
N1 C124 C115 112.0(4) . . ?
N1 C124 H41 109.2 . . ?
C115 C124 H41 109.2 . . ?
N1 C124 H42 109.2 . . ?
C115 C124 H42 109.2 . . ?
H41 C124 H42 107.9 . . ?
C131 C125 N2 115.1(4) . . ?
C131 C125 H43 108.5 . . ?
N2 C125 H43 108.5 . . ?
C131 C125 H44 108.5 . . ?
N2 C125 H44 108.5 . . ?
H43 C125 H44 107.5 . . ?
O5 C126 C114 110.1(4) . . ?
O5 C126 H45 109.6 . . ?
C114 C126 H45 109.6 . . ?
O5 C126 H46 109.6 . . ?
C114 C126 H46 109.6 . . ?
H45 C126 H46 108.2 . . ?
C129 C127 N2 114.8(4) . . ?
C129 C127 H47 108.6 . . ?
N2 C127 H47 108.6 . . ?
C129 C127 H48 108.6 . . ?
N2 C127 H48 108.6 . . ?
H47 C127 H48 107.5 . . ?
O4 C128 C123 111.0(4) . . ?
O4 C128 H49 109.4 . . ?
C123 C128 H49 109.4 . . ?
O4 C128 H50 109.4 . . ?
C123 C128 H50 109.4 . . ?
H49 C128 H50 108.0 . . ?
O4 C129 C127 110.4(4) . . ?
O4 C129 H51 109.6 . . ?
C127 C129 H51 109.6 . . ?
O4 C129 H52 109.6 . . ?
C127 C129 H52 109.6 . . ?
H51 C129 H52 108.1 . . ?
N2 C130 C122 112.3(4) . . ?
N2 C130 H53 109.1 . . ?
C122 C130 H53 109.1 . . ?
N2 C130 H54 109.1 . . ?
C122 C130 H54 109.1 . . ?
H53 C130 H54 107.9 . . ?
O6 C131 C125 113.7(5) . . ?
O6 C131 H55 108.8 . . ?
C125 C131 H55 108.8 . . ?
O6 C131 H56 108.8 . . ?
C125 C131 H56 108.8 . . ?
H55 C131 H56 107.7 . . ?
O14 K3 O17 120.20(9) . . ?
O14 K3 O18 94.06(9) . . ?
O17 K3 O18 60.16(8) . . ?
O14 K3 O15 62.13(8) . . ?
O17 K3 O15 92.50(8) . . ?
O18 K3 O15 129.45(9) . . ?
O14 K3 O13 131.58(9) . . ?
O17 K3 O13 102.27(8) . . ?
O18 K3 O13 128.88(9) . . ?
O15 K3 O13 96.21(8) . . ?
O14 K3 O16 95.34(9) . . ?
O17 K3 O16 139.33(9) . . ?
O18 K3 O16 101.29(9) . . ?
O15 K3 O16 123.39(8) . . ?
O13 K3 O16 59.31(8) . . ?
O14 K3 N5 121.88(9) . . ?
O17 K3 N5 59.94(9) . . ?
O18 K3 N5 119.63(9) . . ?
O15 K3 N5 59.88(8) . . ?
O13 K3 N5 60.00(9) . . ?
O16 K3 N5 119.13(9) . . ?
O14 K3 N6 59.44(9) . . ?
O17 K3 N6 120.63(9) . . ?
O18 K3 N6 60.74(9) . . ?
O15 K3 N6 121.34(9) . . ?
O13 K3 N6 118.40(9) . . ?
O16 K3 N6 59.31(8) . . ?
N5 K3 N6 178.31(10) . . ?
O14 K3 C151 42.57(10) . . ?
O17 K3 C151 93.79(10) . . ?
O18 K3 C151 110.51(10) . . ?
O15 K3 C151 23.57(9) . . ?
O13 K3 C151 118.71(9) . . ?
O16 K3 C151 126.83(10) . . ?
N5 K3 C151 80.12(10) . . ?
N6 K3 C151 101.33(10) . . ?
C145 O13 C144 111.8(3) . . ?
C145 O13 K3 112.6(2) . . ?
C144 O13 K3 117.3(2) . . ?
C147 N5 C155 110.6(3) . . ?
C147 N5 C149 110.0(3) . . ?
C155 N5 C149 110.1(3) . . ?
C147 N5 K3 108.5(2) . . ?
C155 N5 K3 108.4(2) . . ?
C149 N5 K3 109.1(2) . . ?
C154 O14 C152 113.3(3) . . ?
C154 O14 K3 119.8(2) . . ?
C152 O14 K3 116.5(2) . . ?
C160 O15 C151 111.6(3) . . ?
C160 O15 K3 115.4(2) . . ?
C151 O15 K3 104.3(2) . . ?
C159 N6 C156 111.5(4) . . ?
C159 N6 C148 110.2(3) . . ?
C156 N6 C148 110.6(3) . . ?
C159 N6 K3 106.9(2) . . ?
C156 N6 K3 109.4(2) . . ?
C148 N6 K3 108.1(2) . . ?
C157 O16 C146 112.3(3) . . ?
C157 O16 K3 116.8(2) . . ?
C146 O16 K3 114.8(2) . . ?
C153 O17 C158 111.5(3) . . ?
C153 O17 K3 115.2(2) . . ?
C158 O17 K3 113.3(2) . . ?
C150 O18 C161 111.2(3) . . ?
C150 O18 K3 113.7(2) . . ?
C161 O18 K3 111.0(2) . . ?
O13 C144 C155 109.8(3) . . ?
O13 C144 H93 109.7 . . ?
C155 C144 H93 109.7 . . ?
O13 C144 H94 109.7 . . ?
C155 C144 H94 109.7 . . ?
H93 C144 H94 108.2 . . ?
O13 C145 C157 110.0(3) . . ?
O13 C145 H95 109.7 . . ?
C157 C145 H95 109.7 . . ?
O13 C145 H96 109.7 . . ?
C157 C145 H96 109.7 . . ?
H95 C145 H96 108.2 . . ?
O16 C146 C156 108.5(3) . . ?
O16 C146 H97 110.0 . . ?
C156 C146 H97 110.0 . . ?
O16 C146 H98 110.0 . . ?
C156 C146 H98 110.0 . . ?
H97 C146 H98 108.4 . . ?
N5 C147 C160 113.6(4) . . ?
N5 C147 H99 108.8 . . ?
C160 C147 H99 108.8 . . ?
N5 C147 H100 108.8 . . ?
C160 C147 H100 108.8 . . ?
H99 C147 H100 107.7 . . ?
N6 C148 C154 113.2(3) . . ?
N6 C148 H101 108.9 . . ?
C154 C148 H101 108.9 . . ?
N6 C148 H102 108.9 . . ?
C154 C148 H102 108.9 . . ?
H101 C148 H102 107.8 . . ?
N5 C149 C158 113.9(3) . . ?
N5 C149 H103 108.8 . . ?
C158 C149 H103 108.8 . . ?
N5 C149 H104 108.8 . . ?
C158 C149 H104 108.8 . . ?
H103 C149 H104 107.7 . . ?
O18 C150 C159 108.7(4) . . ?
O18 C150 H105 110.0 . . ?
C159 C150 H105 110.0 . . ?
O18 C150 H106 110.0 . . ?
C159 C150 H106 110.0 . . ?
H105 C150 H106 108.3 . . ?
O15 C151 C152 108.5(3) . . ?
O15 C151 K3 52.12(18) . . ?
C152 C151 K3 81.3(2) . . ?
O15 C151 H107 110.0 . . ?
C152 C151 H107 110.0 . . ?
K3 C151 H107 79.4 . . ?
O15 C151 H108 110.0 . . ?
C152 C151 H108 110.0 . . ?
K3 C151 H108 161.9 . . ?
H107 C151 H108 108.4 . . ?
O14 C152 C151 109.3(3) . . ?
O14 C152 H109 109.8 . . ?
C151 C152 H109 109.8 . . ?
O14 C152 H110 109.8 . . ?
C151 C152 H110 109.8 . . ?
H109 C152 H110 108.3 . . ?
O17 C153 C161 109.3(4) . . ?
O17 C153 H111 109.8 . . ?
C161 C153 H111 109.8 . . ?
O17 C153 H112 109.8 . . ?
C161 C153 H112 109.8 . . ?
H111 C153 H112 108.3 . . ?
O14 C154 C148 108.3(3) . . ?
O14 C154 H113 110.0 . . ?
C148 C154 H113 110.0 . . ?
O14 C154 H114 110.0 . . ?
C148 C154 H114 110.0 . . ?
H113 C154 H114 108.4 . . ?
N5 C155 C144 114.9(3) . . ?
N5 C155 H115 108.5 . . ?
C144 C155 H115 108.5 . . ?
N5 C155 H116 108.5 . . ?
C144 C155 H116 108.5 . . ?
H115 C155 H116 107.5 . . ?
N6 C156 C146 115.1(3) . . ?
N6 C156 H117 108.5 . . ?
C146 C156 H117 108.5 . . ?
N6 C156 H118 108.5 . . ?
C146 C156 H118 108.5 . . ?
H117 C156 H118 107.5 . . ?
O16 C157 C145 108.3(3) . . ?
O16 C157 H119 110.0 . . ?
C145 C157 H119 110.0 . . ?
O16 C157 H120 110.0 . . ?
C145 C157 H120 110.0 . . ?
H119 C157 H120 108.4 . . ?
O17 C158 C149 108.1(3) . . ?
O17 C158 H121 110.1 . . ?
C149 C158 H121 110.1 . . ?
O17 C158 H122 110.1 . . ?
C149 C158 H122 110.1 . . ?
H121 C158 H122 108.4 . . ?
N6 C159 C150 113.8(4) . . ?
N6 C159 H123 108.8 . . ?
C150 C159 H123 108.8 . . ?
N6 C159 H124 108.8 . . ?
C150 C159 H124 108.8 . . ?
H123 C159 H124 107.7 . . ?
O15 C160 C147 109.1(3) . . ?
O15 C160 H125 109.9 . . ?
C147 C160 H125 109.9 . . ?
O15 C160 H126 109.9 . . ?
C147 C160 H126 109.9 . . ?
H125 C160 H126 108.3 . . ?
O18 C161 C153 108.9(4) . . ?
O18 C161 H127 109.9 . . ?
C153 C161 H127 109.9 . . ?
O18 C161 H128 109.9 . . ?
C153 C161 H128 109.9 . . ?
H127 C161 H128 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 C11 C12 C48 4.2(5) . . . . ?
B1 C11 C12 C48 -171.1(3) . . . . ?
C30 C11 C12 C9 -178.8(3) . . . . ?
B1 C11 C12 C9 5.9(5) . . . . ?
C51 C9 C12 C11 -172.4(3) . . . . ?
C45 C9 C12 C11 2.6(5) . . . . ?
C51 C9 C12 C48 4.6(5) . . . . ?
C45 C9 C12 C48 179.5(3) . . . . ?
C21 O9 C14 C63 161.2(3) . . . . ?
K1 O9 C14 C63 -60.9(4) . . . . ?
C25 C13 C15 C32 -159.4(3) . . . . ?
C52 C13 C15 C32 16.0(5) . . . . ?
C25 C13 C15 C43 22.7(5) . . . . ?
C52 C13 C15 C43 -161.9(3) . . . . ?
C64 C17 C19 C36 171.5(4) . . . . ?
C66 C17 C19 C36 -11.1(6) . . . . ?
C64 C17 C19 C20 -6.4(6) . . . . ?
C66 C17 C19 C20 171.1(4) . . . . ?
C36 C19 C20 C37 -171.4(3) . . . . ?
C17 C19 C20 C37 6.4(5) . . . . ?
C36 C19 C20 C26 1.3(5) . . . . ?
C17 C19 C20 C26 179.1(3) . . . . ?
C14 O9 C21 C56 176.2(3) . . . . ?
K1 O9 C21 C56 40.4(4) . . . . ?
C58 C18 C22 C27 -164.5(4) . . . . ?
C30 C18 C22 C27 11.6(5) . . . . ?
C58 C18 C22 C57 21.0(6) . . . . ?
C30 C18 C22 C57 -163.0(4) . . . . ?
C52 C13 C25 C34 4.3(6) . . . . ?
C15 C13 C25 C34 179.9(4) . . . . ?
C27 C10 C26 C20 -163.4(3) . . . . ?
B2 C10 C26 C20 15.3(5) . . . . ?
C27 C10 C26 C71 18.6(5) . . . . ?
B2 C10 C26 C71 -162.8(3) . . . . ?
C37 C20 C26 C10 158.6(4) . . . . ?
C19 C20 C26 C10 -13.7(5) . . . . ?
C37 C20 C26 C71 -23.6(6) . . . . ?
C19 C20 C26 C71 164.1(3) . . . . ?
C57 C22 C27 C10 -18.1(5) . . . . ?
C18 C22 C27 C10 166.7(3) . . . . ?
C57 C22 C27 B1 161.9(3) . . . . ?
C18 C22 C27 B1 -13.2(5) . . . . ?
C26 C10 C27 C22 -0.2(5) . . . . ?
B2 C10 C27 C22 -178.8(3) . . . . ?
C26 C10 C27 B1 179.8(3) . . . . ?
B2 C10 C27 B1 1.1(5) . . . . ?
C12 C11 C30 C42 -1.3(5) . . . . ?
B1 C11 C30 C42 174.0(3) . . . . ?
C12 C11 C30 C18 178.7(3) . . . . ?
B1 C11 C30 C18 -6.0(5) . . . . ?
C58 C18 C30 C42 -5.5(5) . . . . ?
C22 C18 C30 C42 178.3(3) . . . . ?
C58 C18 C30 C11 174.5(3) . . . . ?
C22 C18 C30 C11 -1.7(5) . . . . ?
C67 N3 C31 C62 -162.1(4) . . . . ?
C63 N3 C31 C62 77.1(4) . . . . ?
K1 N3 C31 C62 -42.4(4) . . . . ?
C43 C15 C32 C16 -17.3(5) . . . . ?
C13 C15 C32 C16 164.6(3) . . . . ?
C43 C15 C32 B2 162.1(3) . . . . ?
C13 C15 C32 B2 -15.9(5) . . . . ?
C45 C16 C32 C15 0.7(5) . . . . ?
B1 C16 C32 C15 -177.3(3) . . . . ?
C45 C16 C32 B2 -178.8(3) . . . . ?
B1 C16 C32 B2 3.2(5) . . . . ?
C46 O8 C33 C55 164.1(3) . . . . ?
K1 O8 C33 C55 -56.3(4) . . . . ?
C13 C25 C34 C24 1.3(6) . . . . ?
C35 C24 C34 C25 -4.5(7) . . . . ?
C34 C24 C35 C52 1.8(6) . . . . ?
C34 C24 C35 C66 180.0(5) . . . . ?
C20 C19 C36 C52 177.4(3) . . . . ?
C17 C19 C36 C52 -0.4(5) . . . . ?
C20 C19 C36 B2 8.9(5) . . . . ?
C17 C19 C36 B2 -168.9(3) . . . . ?
C19 C20 C37 C73 -2.3(6) . . . . ?
C26 C20 C37 C73 -174.9(4) . . . . ?
C75 O11 C39 C46 -170.5(4) . . . . ?
K1 O11 C39 C46 56.3(4) . . . . ?
C43 C38 C40 C47 -2.5(5) . . . . ?
C45 C38 C40 C47 -174.2(4) . . . . ?
C51 C28 C41 C48 2.4(6) . . . . ?
C11 C30 C42 C68 -179.2(4) . . . . ?
C18 C30 C42 C68 0.8(5) . . . . ?
C11 C30 C42 C49 -0.3(5) . . . . ?
C18 C30 C42 C49 179.7(3) . . . . ?
C40 C38 C43 C44 0.7(5) . . . . ?
C45 C38 C43 C44 172.6(3) . . . . ?
C40 C38 C43 C15 -169.7(3) . . . . ?
C45 C38 C43 C15 2.2(5) . . . . ?
C32 C15 C43 C44 -154.3(3) . . . . ?
C13 C15 C43 C44 23.6(5) . . . . ?
C32 C15 C43 C38 15.6(5) . . . . ?
C13 C15 C43 C38 -166.4(3) . . . . ?
C38 C43 C44 C59 1.6(6) . . . . ?
C15 C43 C44 C59 171.8(4) . . . . ?
C32 C16 C45 C38 17.0(5) . . . . ?
B1 C16 C45 C38 -164.9(3) . . . . ?
C32 C16 C45 C9 -163.6(3) . . . . ?
B1 C16 C45 C9 14.4(5) . . . . ?
C40 C38 C45 C16 153.2(3) . . . . ?
C43 C38 C45 C16 -18.2(5) . . . . ?
C40 C38 C45 C9 -26.0(5) . . . . ?
C43 C38 C45 C9 162.5(3) . . . . ?
C51 C9 C45 C16 161.7(3) . . . . ?
C12 C9 C45 C16 -12.9(5) . . . . ?
C51 C9 C45 C38 -19.0(5) . . . . ?
C12 C9 C45 C38 166.3(3) . . . . ?
C33 O8 C46 C39 177.5(3) . . . . ?
K1 O8 C46 C39 38.8(4) . . . . ?
O11 C39 C46 O8 -64.3(5) . . . . ?
C38 C40 C47 C59 1.9(6) . . . . ?
C28 C41 C48 C49 178.8(4) . . . . ?
C28 C41 C48 C12 -0.5(6) . . . . ?
C11 C12 C48 C41 174.0(3) . . . . ?
C9 C12 C48 C41 -3.0(5) . . . . ?
C11 C12 C48 C49 -5.3(5) . . . . ?
C9 C12 C48 C49 177.7(3) . . . . ?
C68 C42 C49 C48 177.8(4) . . . . ?
C30 C42 C49 C48 -1.0(6) . . . . ?
C41 C48 C49 C42 -175.4(4) . . . . ?
C12 C48 C49 C42 3.9(6) . . . . ?
C41 C28 C51 C9 -0.7(6) . . . . ?
C12 C9 C51 C28 -2.8(5) . . . . ?
C45 C9 C51 C28 -177.6(3) . . . . ?
C19 C36 C52 C35 2.4(5) . . . . ?
B2 C36 C52 C35 171.0(3) . . . . ?
C19 C36 C52 C13 -176.1(3) . . . . ?
B2 C36 C52 C13 -7.5(5) . . . . ?
C24 C35 C52 C36 -174.6(4) . . . . ?
C66 C35 C52 C36 7.1(6) . . . . ?
C24 C35 C52 C13 3.9(6) . . . . ?
C66 C35 C52 C13 -174.4(4) . . . . ?
C25 C13 C52 C36 171.7(3) . . . . ?
C15 C13 C52 C36 -3.9(5) . . . . ?
C25 C13 C52 C35 -6.8(5) . . . . ?
C15 C13 C52 C35 177.6(3) . . . . ?
C77 O7 C53 C72 171.6(4) . . . . ?
K1 O7 C53 C72 -55.6(4) . . . . ?
C12 C11 B1 C27 179.6(3) . . . . ?
C30 C11 B1 C27 4.2(5) . . . . ?
C12 C11 B1 C16 -4.3(5) . . . . ?
C30 C11 B1 C16 -179.8(3) . . . . ?
C22 C27 B1 C11 5.5(5) . . . . ?
C10 C27 B1 C11 -174.4(3) . . . . ?
C22 C27 B1 C16 -170.4(3) . . . . ?
C10 C27 B1 C16 9.7(5) . . . . ?
C45 C16 B1 C11 -6.0(5) . . . . ?
C32 C16 B1 C11 172.1(3) . . . . ?
C45 C16 B1 C27 170.0(3) . . . . ?
C32 C16 B1 C27 -11.9(5) . . . . ?
C72 N4 C55 C33 -154.1(4) . . . . ?
C61 N4 C55 C33 83.9(4) . . . . ?
K1 N4 C55 C33 -36.3(4) . . . . ?
O8 C33 C55 N4 62.7(5) . . . . ?
C74 O12 C56 C21 -161.5(4) . . . . ?
K1 O12 C56 C21 52.4(4) . . . . ?
O9 C21 C56 O12 -61.3(4) . . . . ?
C65 C50 C57 C71 0.7(6) . . . . ?
C65 C50 C57 C22 172.1(4) . . . . ?
C27 C22 C57 C50 -153.1(4) . . . . ?
C18 C22 C57 C50 21.6(6) . . . . ?
C27 C22 C57 C71 17.9(5) . . . . ?
C18 C22 C57 C71 -167.4(4) . . . . ?
C30 C18 C58 C60 5.7(6) . . . . ?
C22 C18 C58 C60 -178.1(4) . . . . ?
C43 C44 C59 C47 -2.2(6) . . . . ?
C40 C47 C59 C44 0.5(6) . . . . ?
C18 C58 C60 C68 -1.2(7) . . . . ?
C72 N4 C61 C74 68.9(5) . . . . ?
C55 N4 C61 C74 -170.0(4) . . . . ?
K1 N4 C61 C74 -49.3(4) . . . . ?
C76 O10 C62 C31 175.9(4) . . . . ?
K1 O10 C62 C31 -52.0(4) . . . . ?
N3 C31 C62 O10 64.7(5) . . . . ?
C67 N3 C63 C14 84.2(4) . . . . ?
C31 N3 C63 C14 -153.3(4) . . . . ?
K1 N3 C63 C14 -33.8(4) . . . . ?
O9 C14 C63 N3 64.0(5) . . . . ?
C19 C17 C64 C73 2.0(6) . . . . ?
C66 C17 C64 C73 -175.3(4) . . . . ?
C57 C50 C65 C69 -1.9(6) . . . . ?
C64 C17 C66 C35 -161.7(4) . . . . ?
C19 C17 C66 C35 20.9(7) . . . . ?
C24 C35 C66 C17 162.8(5) . . . . ?
C52 C35 C66 C17 -18.9(7) . . . . ?
C63 N3 C67 C75 -167.8(4) . . . . ?
C31 N3 C67 C75 71.5(5) . . . . ?
K1 N3 C67 C75 -48.9(4) . . . . ?
C58 C60 C68 C42 -3.9(7) . . . . ?
C49 C42 C68 C60 -174.9(4) . . . . ?
C30 C42 C68 C60 4.0(6) . . . . ?
C71 C23 C69 C65 1.0(6) . . . . ?
C50 C65 C69 C23 1.0(6) . . . . ?
C19 C36 B2 C32 176.2(3) . . . . ?
C52 C36 B2 C32 7.3(5) . . . . ?
C19 C36 B2 C10 -7.0(5) . . . . ?
C52 C36 B2 C10 -176.0(3) . . . . ?
C15 C32 B2 C36 4.6(5) . . . . ?
C16 C32 B2 C36 -175.9(3) . . . . ?
C15 C32 B2 C10 -172.0(3) . . . . ?
C16 C32 B2 C10 7.5(5) . . . . ?
C26 C10 B2 C36 -5.2(5) . . . . ?
C27 C10 B2 C36 173.5(3) . . . . ?
C26 C10 B2 C32 171.5(3) . . . . ?
C27 C10 B2 C32 -9.8(5) . . . . ?
C69 C23 C71 C57 -2.0(6) . . . . ?
C69 C23 C71 C26 -172.3(4) . . . . ?
C50 C57 C71 C23 1.1(5) . . . . ?
C22 C57 C71 C23 -170.4(3) . . . . ?
C50 C57 C71 C26 171.6(3) . . . . ?
C22 C57 C71 C26 0.1(5) . . . . ?
C10 C26 C71 C23 152.1(4) . . . . ?
C20 C26 C71 C23 -25.8(6) . . . . ?
C10 C26 C71 C57 -18.2(5) . . . . ?
C20 C26 C71 C57 163.9(3) . . . . ?
C61 N4 C72 C53 -159.4(4) . . . . ?
C55 N4 C72 C53 79.2(5) . . . . ?
K1 N4 C72 C53 -40.2(4) . . . . ?
O7 C53 C72 N4 67.3(5) . . . . ?
C17 C64 C73 C37 2.3(6) . . . . ?
C20 C37 C73 C64 -2.1(6) . . . . ?
C56 O12 C74 C61 -179.8(4) . . . . ?
K1 O12 C74 C61 -37.5(5) . . . . ?
N4 C61 C74 O12 58.8(5) . . . . ?
C39 O11 C75 C67 -177.1(4) . . . . ?
K1 O11 C75 C67 -47.5(4) . . . . ?
N3 C67 C75 O11 67.0(5) . . . . ?
C62 O10 C76 C77 -176.1(4) . . . . ?
K1 O10 C76 C77 49.8(5) . . . . ?
C53 O7 C77 C76 -179.5(4) . . . . ?
K1 O7 C77 C76 48.8(5) . . . . ?
O10 C76 C77 O7 -66.3(6) . . . . ?
C115 O3 C112 C120 176.3(4) . . . . ?
K2 O3 C112 C120 -59.7(4) . . . . ?
C118 O1 C114 C126 173.0(4) . . . . ?
K2 O1 C114 C126 -48.4(4) . . . . ?
C112 O3 C115 C124 172.9(4) . . . . ?
K2 O3 C115 C124 53.3(4) . . . . ?
C119 N1 C116 C121 -72.4(4) . . . . ?
C124 N1 C116 C121 165.3(4) . . . . ?
K2 N1 C116 C121 45.2(4) . . . . ?
C114 O1 C118 C119 -178.9(3) . . . . ?
K2 O1 C118 C119 43.1(4) . . . . ?
C116 N1 C119 C118 167.2(4) . . . . ?
C124 N1 C119 C118 -71.1(4) . . . . ?
K2 N1 C119 C118 49.0(4) . . . . ?
O1 C118 C119 N1 -64.4(5) . . . . ?
C131 O6 C120 C112 166.2(5) . . . . ?
K2 O6 C120 C112 -31.1(5) . . . . ?
O3 C112 C120 O6 63.2(5) . . . . ?
C123 O2 C121 C116 -169.1(3) . . . . ?
K2 O2 C121 C116 39.8(4) . . . . ?
N1 C116 C121 O2 -56.9(5) . . . . ?
C126 O5 C122 C130 -172.9(4) . . . . ?
K2 O5 C122 C130 54.7(5) . . . . ?
C121 O2 C123 C128 170.2(3) . . . . ?
K2 O2 C123 C128 -36.6(4) . . . . ?
C116 N1 C124 C115 -74.6(4) . . . . ?
C119 N1 C124 C115 163.7(4) . . . . ?
K2 N1 C124 C115 44.8(4) . . . . ?
O3 C115 C124 N1 -68.6(5) . . . . ?
C130 N2 C125 C131 -72.6(6) . . . . ?
C127 N2 C125 C131 165.4(5) . . . . ?
K2 N2 C125 C131 47.1(5) . . . . ?
C122 O5 C126 C114 -175.7(4) . . . . ?
K2 O5 C126 C114 -44.1(5) . . . . ?
O1 C114 C126 O5 61.4(5) . . . . ?
C130 N2 C127 C129 164.9(4) . . . . ?
C125 N2 C127 C129 -73.0(5) . . . . ?
K2 N2 C127 C129 42.5(5) . . . . ?
C129 O4 C128 C123 176.7(4) . . . . ?
K2 O4 C128 C123 -57.6(4) . . . . ?
O2 C123 C128 O4 66.0(5) . . . . ?
C128 O4 C129 C127 172.0(4) . . . . ?
K2 O4 C129 C127 51.8(5) . . . . ?
N2 C127 C129 O4 -65.2(6) . . . . ?
C127 N2 C130 C122 -76.5(6) . . . . ?
C125 N2 C130 C122 161.4(5) . . . . ?
K2 N2 C130 C122 45.2(5) . . . . ?
O5 C122 C130 N2 -68.8(6) . . . . ?
C120 O6 C131 C125 -162.1(5) . . . . ?
K2 O6 C131 C125 35.5(7) . . . . ?
N2 C125 C131 O6 -58.3(7) . . . . ?
C145 O13 C144 C155 177.2(3) . . . . ?
K3 O13 C144 C155 -50.7(4) . . . . ?
C144 O13 C145 C157 -170.2(3) . . . . ?
K3 O13 C145 C157 55.3(4) . . . . ?
C157 O16 C146 C156 163.6(3) . . . . ?
K3 O16 C146 C156 -59.8(4) . . . . ?
C155 N5 C147 C160 -161.1(4) . . . . ?
C149 N5 C147 C160 77.0(4) . . . . ?
K3 N5 C147 C160 -42.3(4) . . . . ?
C159 N6 C148 C154 -152.6(4) . . . . ?
C156 N6 C148 C154 83.6(4) . . . . ?
K3 N6 C148 C154 -36.1(4) . . . . ?
C147 N5 C149 C158 -154.6(4) . . . . ?
C155 N5 C149 C158 83.3(4) . . . . ?
K3 N5 C149 C158 -35.6(4) . . . . ?
C161 O18 C150 C159 175.7(4) . . . . ?
K3 O18 C150 C159 -58.1(4) . . . . ?
C160 O15 C151 C152 -172.4(3) . . . . ?
K3 O15 C151 C152 62.4(3) . . . . ?
C160 O15 C151 K3 125.2(3) . . . . ?
C154 O14 C152 C151 -177.5(3) . . . . ?
K3 O14 C152 C151 37.5(4) . . . . ?
O15 C151 C152 O14 -70.3(4) . . . . ?
K3 C151 C152 O14 -25.2(3) . . . . ?
C158 O17 C153 C161 175.6(4) . . . . ?
K3 O17 C153 C161 44.6(4) . . . . ?
C152 O14 C154 C148 157.3(3) . . . . ?
K3 O14 C154 C148 -59.0(4) . . . . ?
N6 C148 C154 O14 62.4(5) . . . . ?
C147 N5 C155 C144 76.3(4) . . . . ?
C149 N5 C155 C144 -162.0(4) . . . . ?
K3 N5 C155 C144 -42.6(4) . . . . ?
O13 C144 C155 N5 64.5(5) . . . . ?
C159 N6 C156 C146 82.4(4) . . . . ?
C148 N6 C156 C146 -154.6(4) . . . . ?
K3 N6 C156 C146 -35.7(4) . . . . ?
O16 C146 C156 N6 65.0(5) . . . . ?
C146 O16 C157 C145 177.7(3) . . . . ?
K3 O16 C157 C145 42.1(4) . . . . ?
O13 C145 C157 O16 -65.3(4) . . . . ?
C153 O17 C158 C149 165.7(4) . . . . ?
K3 O17 C158 C149 -62.3(4) . . . . ?
N5 C149 C158 O17 67.1(5) . . . . ?
C156 N6 C159 C150 -162.2(4) . . . . ?
C148 N6 C159 C150 74.5(5) . . . . ?
K3 N6 C159 C150 -42.7(4) . . . . ?
O18 C150 C159 N6 70.8(5) . . . . ?
C151 O15 C160 C147 -174.5(3) . . . . ?
K3 O15 C160 C147 -55.7(4) . . . . ?
N5 C147 C160 O15 67.9(5) . . . . ?
C150 O18 C161 C153 -176.7(4) . . . . ?
K3 O18 C161 C153 55.6(4) . . . . ?
O17 C153 C161 O18 -68.2(5) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PUBL024_GLOBAL              
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: S.O. performed synthesis and evaluation of
 Lewis acidity and redox properties.
 S.S. designed the experiments.
 C.D. and K.M. contributed to the early stage of the project.
 K.K., H.Y. and K.A. evaluated the performance of the material
 as a battery electrode.
 S.O., S.S. and S.Y. wrote the manuscript. 
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/heptane'
####################################################################### 
# 
# 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_1b(MePy)2
_database_code_depnum_ccdc_archive 'CCDC 1059945'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H68 B2 N2 O4, 2(C6 H7 N)'
_chemical_formula_sum            'C88 H82 B2 N4 O4'
_chemical_formula_weight         1281.19

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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0469(3)
_cell_length_b                   17.6986(3)
_cell_length_c                   23.1757(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.4921(9)
_cell_angle_gamma                90
_cell_volume                     6896.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    28538
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      68.248

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  
;
RIGAKU diffractometer equipped with a MicroMax-007 microfocus generator,
VariMax-Cu optics, and a RAPID IP detector
;
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 68.248
_diffrn_reflns_number            74212
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.158
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12594
_reflns_number_gt                8548
_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       'RAPID AUTO (Rigaku, 2011)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12594
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_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
B1 B -0.09503(12) 0.57570(11) 0.28942(9) 0.0347(5) Uani 1 1 d . . . . .
C1 C -0.09608(11) 0.56921(9) 0.22002(8) 0.0342(4) Uani 1 1 d . . . . .
C2 C -0.16827(10) 0.56108(9) 0.18254(8) 0.0338(4) Uani 1 1 d . . . . .
C3 C -0.17120(10) 0.58081(9) 0.12171(8) 0.0340(4) Uani 1 1 d . . . . .
C4 C -0.24445(11) 0.59686(10) 0.08437(8) 0.0389(4) Uani 1 1 d . . . . .
H1 H -0.2928 0.5902 0.0991 0.047 Uiso 1 1 calc R U . . .
C5 C -0.24756(12) 0.62147(10) 0.02821(8) 0.0419(5) Uani 1 1 d . . . . .
H2 H -0.2974 0.6300 0.0041 0.050 Uiso 1 1 calc R U . . .
C6 C -0.17698(12) 0.63397(10) 0.00648(8) 0.0419(5) Uani 1 1 d . . . . .
H3 H -0.1789 0.6513 -0.0325 0.050 Uiso 1 1 calc R U . . .
C7 C -0.10544(11) 0.62139(10) 0.04092(8) 0.0376(4) Uani 1 1 d . . . . .
H4 H -0.0583 0.6317 0.0255 0.045 Uiso 1 1 calc R U . . .
C8 C -0.09833(11) 0.59344(9) 0.09917(8) 0.0339(4) Uani 1 1 d . . . . .
C9 C -0.02279(10) 0.58447(9) 0.13759(8) 0.0324(4) Uani 1 1 d . . . . .
C10 C -0.02364(11) 0.58000(9) 0.19749(8) 0.0336(4) Uani 1 1 d . . . . .
B2 B 0.05649(12) 0.59144(11) 0.24374(9) 0.0338(5) Uani 1 1 d . . . . .
C11 C 0.04203(10) 0.64273(9) 0.29786(8) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.09714(11) 0.69816(9) 0.31962(7) 0.0332(4) Uani 1 1 d . . . . .
C13 C 0.07034(11) 0.75876(9) 0.35302(7) 0.0334(4) Uani 1 1 d . . . . .
C14 C 0.10876(11) 0.83040(10) 0.35830(8) 0.0375(4) Uani 1 1 d . . . . .
H5 H 0.1566 0.8367 0.3428 0.045 Uiso 1 1 calc R U . . .
C15 C 0.07907(12) 0.89031(10) 0.38496(8) 0.0405(5) Uani 1 1 d . . . . .
H6 H 0.1060 0.9375 0.3876 0.049 Uiso 1 1 calc R U . . .
C16 C 0.00908(12) 0.88220(10) 0.40828(8) 0.0410(5) Uani 1 1 d . . . . .
H7 H -0.0112 0.9236 0.4274 0.049 Uiso 1 1 calc R U . . .
C17 C -0.03010(11) 0.81467(10) 0.40354(8) 0.0375(4) Uani 1 1 d . . . . .
H8 H -0.0778 0.8102 0.4194 0.045 Uiso 1 1 calc R U . . .
C18 C -0.00226(11) 0.75088(9) 0.37583(7) 0.0331(4) Uani 1 1 d . . . . .
C19 C -0.04973(11) 0.68354(10) 0.36313(7) 0.0339(4) Uani 1 1 d . . . . .
C20 C -0.03115(11) 0.63555(10) 0.31948(8) 0.0340(4) Uani 1 1 d . . . . .
C21 C -0.18076(11) 0.59572(10) 0.30250(8) 0.0354(4) Uani 1 1 d . . . . .
C22 C -0.24738(11) 0.56622(10) 0.26584(8) 0.0352(4) Uani 1 1 d . . . . .
C23 C -0.24096(11) 0.54136(10) 0.20709(8) 0.0352(4) Uani 1 1 d . . . . .
C24 C -0.30407(11) 0.50140(10) 0.17741(8) 0.0396(4) Uani 1 1 d . . . . .
H9 H -0.2990 0.4795 0.1408 0.048 Uiso 1 1 calc R U . . .
C25 C -0.37664(12) 0.49140(11) 0.19904(9) 0.0442(5) Uani 1 1 d . . . . .
H10 H -0.4187 0.4632 0.1770 0.053 Uiso 1 1 calc R U . . .
C26 C -0.38585(11) 0.52225(11) 0.25144(9) 0.0422(5) Uani 1 1 d . . . . .
C27 C -0.32097(11) 0.56025(10) 0.28724(8) 0.0392(4) Uani 1 1 d . . . . .
C28 C -0.32673(11) 0.58774(10) 0.34303(8) 0.0403(5) Uani 1 1 d . . . . .
H11 H -0.3754 0.5824 0.3576 0.048 Uiso 1 1 calc R U . . .
C29 C -0.26229(11) 0.62279(10) 0.37756(8) 0.0378(4) Uani 1 1 d . . . . .
C30 C -0.26528(12) 0.64764(11) 0.43610(8) 0.0407(5) Uani 1 1 d . . . . .
C31 C -0.19951(12) 0.67777(11) 0.46982(8) 0.0422(5) Uani 1 1 d . . . . .
H12 H -0.2013 0.6919 0.5091 0.051 Uiso 1 1 calc R U . . .
C32 C -0.12848(12) 0.68805(10) 0.44641(8) 0.0395(4) Uani 1 1 d . . . . .
H13 H -0.0838 0.7099 0.4706 0.047 Uiso 1 1 calc R U . . .
C33 C -0.12138(11) 0.66770(9) 0.38994(8) 0.0348(4) Uani 1 1 d . . . . .
C34 C -0.18845(11) 0.62905(9) 0.35611(8) 0.0342(4) Uani 1 1 d . . . . .
C35 C 0.12453(10) 0.62695(9) 0.21286(8) 0.0334(4) Uani 1 1 d . . . . .
C36 C 0.12571(10) 0.61206(9) 0.15363(8) 0.0329(4) Uani 1 1 d . . . . .
C37 C 0.05516(11) 0.58467(9) 0.11604(8) 0.0338(4) Uani 1 1 d . . . . .
C38 C 0.06402(11) 0.56264(10) 0.06054(8) 0.0369(4) Uani 1 1 d . . . . .
H14 H 0.0195 0.5412 0.0359 0.044 Uiso 1 1 calc R U . . .
C39 C 0.13631(11) 0.57032(10) 0.03830(8) 0.0377(4) Uani 1 1 d . . . . .
H15 H 0.1402 0.5514 0.0005 0.045 Uiso 1 1 calc R U . . .
C40 C 0.20014(11) 0.60476(10) 0.07099(8) 0.0364(4) Uani 1 1 d . . . . .
C41 C 0.19744(11) 0.62598(10) 0.13020(8) 0.0353(4) Uani 1 1 d . . . . .
C42 C 0.26210(11) 0.65944(10) 0.16588(8) 0.0381(4) Uani 1 1 d . . . . .
H16 H 0.3103 0.6665 0.1511 0.046 Uiso 1 1 calc R U . . .
C43 C 0.25763(11) 0.68268(10) 0.22269(8) 0.0366(4) Uani 1 1 d . . . . .
C44 C 0.32222(11) 0.72002(10) 0.25893(8) 0.0396(4) Uani 1 1 d . . . . .
C45 C 0.31618(12) 0.73966(11) 0.31520(9) 0.0438(5) Uani 1 1 d . . . . .
H17 H 0.3609 0.7598 0.3404 0.053 Uiso 1 1 calc R U . . .
C46 C 0.24315(11) 0.72988(10) 0.33568(8) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.2396 0.7457 0.3743 0.049 Uiso 1 1 calc R U . . .
C47 C 0.17705(11) 0.69855(10) 0.30236(8) 0.0357(4) Uani 1 1 d . . . . .
C48 C 0.18639(10) 0.66858(10) 0.24576(8) 0.0344(4) Uani 1 1 d . . . . .
O1 O -0.45413(8) 0.52090(9) 0.27529(6) 0.0548(4) Uani 1 1 d D . . . .
C49 C -0.52746(16) 0.50431(16) 0.23711(14) 0.0464(8) Uani 0.857(5) 1 d D U P A
3
H19 H -0.5318 0.4494 0.2290 0.056 Uiso 0.857(5) 1 calc R U P A 3
H20 H -0.5297 0.5314 0.1995 0.056 Uiso 0.857(5) 1 calc R U P A 3
C50 C -0.59382(16) 0.52986(17) 0.26770(13) 0.0556(9) Uani 0.857(5) 1 d D U P A
3
H21 H -0.6448 0.5228 0.2409 0.067 Uiso 0.857(5) 1 calc R U P A 3
H22 H -0.5875 0.5846 0.2759 0.067 Uiso 0.857(5) 1 calc R U P A 3
C51 C -0.59864(18) 0.4894(2) 0.32444(16) 0.0708(10) Uani 0.857(5) 1 d D U P A 3
H23 H -0.5455 0.4899 0.3493 0.085 Uiso 0.857(5) 1 calc R U P A 3
H24 H -0.6135 0.4360 0.3158 0.085 Uiso 0.857(5) 1 calc R U P A 3
C52 C -0.6590(3) 0.5251(4) 0.3583(2) 0.1073(19) Uani 0.857(5) 1 d D U P A 3
H25 H -0.6433 0.5773 0.3685 0.161 Uiso 0.857(5) 1 calc R U P A 3
H26 H -0.6606 0.4961 0.3941 0.161 Uiso 0.857(5) 1 calc R U P A 3
H27 H -0.7118 0.5247 0.3340 0.161 Uiso 0.857(5) 1 calc R U P A 3
O2 O -0.33730(8) 0.63646(8) 0.45367(6) 0.0505(4) Uani 1 1 d D . . . .
C53 C -0.3459(4) 0.6608(6) 0.5112(2) 0.0591(17) Uani 0.767(5) 1 d D U P B 1
H28 H -0.3416 0.7165 0.5144 0.071 Uiso 0.767(5) 1 calc R U P B 1
H29 H -0.3043 0.6378 0.5409 0.071 Uiso 0.767(5) 1 calc R U P B 1
C54 C -0.4283(2) 0.6346(3) 0.5200(2) 0.0655(12) Uani 0.767(5) 1 d D U P B 1
H30 H -0.4297 0.5787 0.5184 0.079 Uiso 0.767(5) 1 calc R U P B 1
H31 H -0.4366 0.6499 0.5597 0.079 Uiso 0.767(5) 1 calc R U P B 1
C55 C -0.4969(2) 0.6650(2) 0.47589(18) 0.0781(12) Uani 0.767(5) 1 d D U P B 1
H32 H -0.4920 0.6456 0.4366 0.094 Uiso 0.767(5) 1 calc R U P B 1
H33 H -0.4932 0.7207 0.4748 0.094 Uiso 0.767(5) 1 calc R U P B 1
C56 C -0.5782(2) 0.6427(3) 0.4902(2) 0.0941(15) Uani 0.767(5) 1 d D U P B 1
H34 H -0.5851 0.5878 0.4861 0.141 Uiso 0.767(5) 1 calc R U P B 1
H35 H -0.6201 0.6683 0.4631 0.141 Uiso 0.767(5) 1 calc R U P B 1
H36 H -0.5816 0.6576 0.5304 0.141 Uiso 0.767(5) 1 calc R U P B 1
O3 O 0.27049(8) 0.62085(7) 0.05209(5) 0.0432(3) Uani 1 1 d . . . . .
C57 C 0.27397(13) 0.60731(12) -0.00870(9) 0.0494(5) Uani 1 1 d . . . . .
H37 H 0.2270 0.6301 -0.0335 0.059 Uiso 1 1 calc R U . . .
H38 H 0.2735 0.5523 -0.0164 0.059 Uiso 1 1 calc R U . . .
C58 C 0.34912(13) 0.64177(13) -0.02340(10) 0.0604(6) Uani 1 1 d D . . . .
H39 H 0.3450 0.6420 -0.0665 0.072 Uiso 1 1 calc R U . C 7
H40 H 0.3513 0.6951 -0.0104 0.072 Uiso 1 1 calc R U . C 7
C59 C 0.4264(2) 0.6050(3) 0.0019(3) 0.0664(13) Uani 0.823(6) 1 d D . P D 7
H108 H 0.4673 0.6190 -0.0219 0.080 Uiso 0.823(6) 1 calc R U P D 7
H109 H 0.4198 0.5494 -0.0002 0.080 Uiso 0.823(6) 1 calc R U P D 7
C60 C 0.45521(18) 0.62772(18) 0.06525(15) 0.0683(12) Uani 0.823(6) 1 d D . P D
7
H110 H 0.4586 0.6829 0.0680 0.102 Uiso 0.823(6) 1 calc R U P D 7
H111 H 0.5078 0.6058 0.0787 0.102 Uiso 0.823(6) 1 calc R U P D 7
H112 H 0.4177 0.6091 0.0898 0.102 Uiso 0.823(6) 1 calc R U P D 7
O4 O 0.38776(8) 0.73176(8) 0.23302(6) 0.0468(3) Uani 1 1 d . . . . .
C61 C 0.45133(12) 0.77530(13) 0.26519(10) 0.0548(6) Uani 1 1 d . . . . .
H46 H 0.4733 0.7491 0.3021 0.066 Uiso 1 1 calc R U . . .
H47 H 0.4315 0.8255 0.2750 0.066 Uiso 1 1 calc R U . . .
C62 C 0.51471(12) 0.78428(12) 0.22754(10) 0.0549(6) Uani 1 1 d . . . . .
H48 H 0.4905 0.8072 0.1898 0.066 Uiso 1 1 calc R U . . .
H49 H 0.5556 0.8197 0.2470 0.066 Uiso 1 1 calc R U . . .
C63 C 0.55445(13) 0.71180(12) 0.21552(10) 0.0584(6) Uani 1 1 d . . . . .
H50 H 0.5149 0.6785 0.1919 0.070 Uiso 1 1 calc R U . . .
H51 H 0.5734 0.6859 0.2531 0.070 Uiso 1 1 calc R U . . .
C64 C 0.62456(14) 0.72327(15) 0.18327(11) 0.0743(7) Uani 1 1 d . . . . .
H52 H 0.6059 0.7469 0.1452 0.111 Uiso 1 1 calc R U . . .
H53 H 0.6488 0.6743 0.1774 0.111 Uiso 1 1 calc R U . . .
H54 H 0.6641 0.7561 0.2065 0.111 Uiso 1 1 calc R U . . .
N1 N -0.07590(8) 0.49211(8) 0.32166(6) 0.0344(4) Uani 1 1 d . . . . .
C65 C -0.10197(12) 0.42789(10) 0.29428(9) 0.0457(5) Uani 1 1 d . . . . .
H55 H -0.1283 0.4304 0.2549 0.055 Uiso 1 1 calc R U . . .
C66 C -0.09190(13) 0.35847(11) 0.32123(9) 0.0487(5) Uani 1 1 d . . . . .
H56 H -0.1111 0.3143 0.3002 0.058 Uiso 1 1 calc R U . . .
C67 C -0.05417(12) 0.35236(11) 0.37842(9) 0.0448(5) Uani 1 1 d . . . . .
C68 C -0.02924(14) 0.41892(12) 0.40625(10) 0.0606(6) Uani 1 1 d . . . . .
H57 H -0.0040 0.4179 0.4460 0.073 Uiso 1 1 calc R U . . .
C69 C -0.04046(13) 0.48695(11) 0.37718(9) 0.0539(6) Uani 1 1 d . . . . .
H58 H -0.0222 0.5319 0.3975 0.065 Uiso 1 1 calc R U . . .
C70 C -0.04120(14) 0.27730(12) 0.40881(10) 0.0614(6) Uani 1 1 d . . . . .
H59 H -0.0231 0.2854 0.4507 0.092 Uiso 1 1 calc R U . . .
H60 H -0.0009 0.2487 0.3924 0.092 Uiso 1 1 calc R U . . .
H61 H -0.0912 0.2489 0.4031 0.092 Uiso 1 1 calc R U . . .
N2 N 0.08704(9) 0.50627(8) 0.26825(6) 0.0344(4) Uani 1 1 d . . . . .
C71 C 0.06956(12) 0.44504(11) 0.23504(8) 0.0448(5) Uani 1 1 d . . . . .
H62 H 0.0419 0.4514 0.1963 0.054 Uiso 1 1 calc R U . . .
C72 C 0.08984(12) 0.37310(11) 0.25453(9) 0.0485(5) Uani 1 1 d . . . . .
H63 H 0.0758 0.3314 0.2291 0.058 Uiso 1 1 calc R U . . .
C73 C 0.12983(12) 0.36061(11) 0.30991(9) 0.0454(5) Uani 1 1 d . . . . .
C74 C 0.14787(15) 0.42416(13) 0.34345(10) 0.0676(7) Uani 1 1 d . . . . .
H64 H 0.1760 0.4189 0.3822 0.081 Uiso 1 1 calc R U . . .
C75 C 0.12642(13) 0.49507(12) 0.32253(9) 0.0561(6) Uani 1 1 d . . . . .
H65 H 0.1399 0.5375 0.3473 0.067 Uiso 1 1 calc R U . . .
C76 C 0.15122(15) 0.28182(12) 0.33235(10) 0.0651(7) Uani 1 1 d . . . . .
H66 H 0.1957 0.2627 0.3147 0.098 Uiso 1 1 calc R U . . .
H67 H 0.1052 0.2484 0.3219 0.098 Uiso 1 1 calc R U . . .
H68 H 0.1666 0.2832 0.3750 0.098 Uiso 1 1 calc R U . . .
N3 N -0.43665(11) 0.84596(11) 0.40102(8) 0.0581(5) Uani 1 1 d . . . . .
C77 C -0.38656(14) 0.79819(13) 0.38089(9) 0.0572(6) Uani 1 1 d . . . . .
H69 H -0.3993 0.7459 0.3800 0.069 Uiso 1 1 calc R U . . .
C78 C -0.31794(13) 0.81976(12) 0.36147(9) 0.0535(6) Uani 1 1 d . . . . .
H70 H -0.2853 0.7829 0.3474 0.064 Uiso 1 1 calc R U . . .
C79 C -0.29643(12) 0.89520(12) 0.36242(9) 0.0478(5) Uani 1 1 d . . . . .
C80 C -0.34695(12) 0.94533(12) 0.38412(9) 0.0522(5) Uani 1 1 d . . . . .
H71 H -0.3348 0.9977 0.3866 0.063 Uiso 1 1 calc R U . . .
C81 C -0.41480(13) 0.91856(13) 0.40204(9) 0.0570(6) Uani 1 1 d . . . . .
H72 H -0.4486 0.9543 0.4162 0.068 Uiso 1 1 calc R U . . .
C82 C -0.22233(13) 0.92110(13) 0.34157(11) 0.0642(6) Uani 1 1 d . . . . .
H73 H -0.1947 0.8774 0.3284 0.096 Uiso 1 1 calc R U . . .
H74 H -0.1874 0.9463 0.3737 0.096 Uiso 1 1 calc R U . . .
H75 H -0.2363 0.9565 0.3090 0.096 Uiso 1 1 calc R U . . .
N4 N -0.1470(4) 0.4100(5) 0.5385(3) 0.0918(19) Uani 0.621(13) 1 d D U P E 5
C83 C -0.1664(4) 0.3400(5) 0.5192(3) 0.0726(19) Uani 0.621(13) 1 d D U P E 5
H76 H -0.1437 0.2993 0.5429 0.087 Uiso 0.621(13) 1 calc R U P E 5
C84 C -0.2160(4) 0.3217(4) 0.4685(3) 0.0581(15) Uani 0.621(13) 1 d D U P E 5
H77 H -0.2276 0.2704 0.4586 0.070 Uiso 0.621(13) 1 calc R U P E 5
C85 C -0.2484(7) 0.3785(4) 0.4324(4) 0.0554(18) Uani 0.621(13) 1 d D U P E 5
C86 C -0.2345(5) 0.4513(4) 0.4529(3) 0.073(2) Uani 0.621(13) 1 d D U P E 5
H78 H -0.2605 0.4924 0.4312 0.087 Uiso 0.621(13) 1 calc R U P E 5
C87 C -0.1840(5) 0.4652(4) 0.5039(3) 0.094(2) Uani 0.621(13) 1 d D U P E 5
H79 H -0.1744 0.5162 0.5156 0.113 Uiso 0.621(13) 1 calc R U P E 5
C88 C -0.3011(5) 0.3630(4) 0.3755(3) 0.0749(18) Uani 0.621(13) 1 d D U P E 5
H80 H -0.2718 0.3726 0.3433 0.112 Uiso 0.621(13) 1 calc R U P E 5
H81 H -0.3478 0.3961 0.3716 0.112 Uiso 0.621(13) 1 calc R U P E 5
H82 H -0.3183 0.3101 0.3744 0.112 Uiso 0.621(13) 1 calc R U P E 5
C89 C -0.3505(12) 0.667(3) 0.5086(10) 0.081(7) Uani 0.233(5) 1 d D U P B 2
H83 H -0.3265 0.7181 0.5132 0.098 Uiso 0.233(5) 1 calc R U P B 2
H84 H -0.3224 0.6350 0.5404 0.098 Uiso 0.233(5) 1 calc R U P B 2
C90 C -0.4377(10) 0.6729(7) 0.5157(9) 0.077(4) Uani 0.233(5) 1 d D U P B 2
H85 H -0.4425 0.6965 0.5537 0.092 Uiso 0.233(5) 1 calc R U P B 2
H86 H -0.4676 0.7040 0.4839 0.092 Uiso 0.233(5) 1 calc R U P B 2
C91 C -0.4699(7) 0.5924(7) 0.5129(6) 0.086(4) Uani 0.233(5) 1 d D U P B 2
H87 H -0.4351 0.5603 0.5413 0.103 Uiso 0.233(5) 1 calc R U P B 2
H88 H -0.4700 0.5714 0.4732 0.103 Uiso 0.233(5) 1 calc R U P B 2
C92 C -0.5545(7) 0.5922(10) 0.5269(7) 0.102(5) Uani 0.233(5) 1 d D U P B 2
H89 H -0.5613 0.6353 0.5522 0.154 Uiso 0.233(5) 1 calc R U P B 2
H90 H -0.5636 0.5451 0.5470 0.154 Uiso 0.233(5) 1 calc R U P B 2
H91 H -0.5927 0.5960 0.4905 0.154 Uiso 0.233(5) 1 calc R U P B 2
C93 C -0.5174(12) 0.4746(17) 0.2453(11) 0.107(8) Uani 0.143(5) 1 d D U P A 4
H92 H -0.4985 0.4226 0.2401 0.129 Uiso 0.143(5) 1 calc R U P A 4
H93 H -0.5387 0.4960 0.2064 0.129 Uiso 0.143(5) 1 calc R U P A 4
C94 C -0.5808(13) 0.4751(14) 0.2847(12) 0.102(7) Uani 0.143(5) 1 d D U P A 4
H94 H -0.6309 0.4577 0.2606 0.123 Uiso 0.143(5) 1 calc R U P A 4
H95 H -0.5654 0.4361 0.3151 0.123 Uiso 0.143(5) 1 calc R U P A 4
C95 C -0.6003(13) 0.5463(15) 0.3161(13) 0.108(7) Uani 0.143(5) 1 d D U P A 4
H96 H -0.6081 0.5906 0.2898 0.129 Uiso 0.143(5) 1 calc R U P A 4
H97 H -0.5597 0.5578 0.3507 0.129 Uiso 0.143(5) 1 calc R U P A 4
C96 C -0.6789(18) 0.518(3) 0.3332(16) 0.112(8) Uani 0.143(5) 1 d D U P A 4
H98 H -0.7086 0.4893 0.3008 0.167 Uiso 0.143(5) 1 calc R U P A 4
H99 H -0.7106 0.5619 0.3417 0.167 Uiso 0.143(5) 1 calc R U P A 4
H100 H -0.6673 0.4863 0.3680 0.167 Uiso 0.143(5) 1 calc R U P A 4
N5 N -0.1285(6) 0.4413(6) 0.5308(5) 0.086(3) Uani 0.379(13) 1 d D U P E 6
C97 C -0.1458(9) 0.3676(7) 0.5316(5) 0.075(3) Uani 0.379(13) 1 d D U P E 6
H101 H -0.1213 0.3384 0.5640 0.090 Uiso 0.379(13) 1 calc R U P E 6
C98 C -0.1974(8) 0.3314(6) 0.4880(6) 0.064(3) Uani 0.379(13) 1 d D U P E 6
H102 H -0.2055 0.2784 0.4904 0.077 Uiso 0.379(13) 1 calc R U P E 6
C99 C -0.2374(12) 0.3718(7) 0.4408(7) 0.057(3) Uani 0.379(13) 1 d D U P E 6
C100 C -0.2125(7) 0.4461(7) 0.4383(5) 0.060(3) Uani 0.379(13) 1 d D U P E 6
H103 H -0.2323 0.4761 0.4050 0.072 Uiso 0.379(13) 1 calc R U P E 6
C101 C -0.1604(6) 0.4764(6) 0.4826(5) 0.080(3) Uani 0.379(13) 1 d D U P E 6
H104 H -0.1454 0.5276 0.4786 0.096 Uiso 0.379(13) 1 calc R U P E 6
C102 C -0.2931(9) 0.3363(7) 0.3918(6) 0.085(3) Uani 0.379(13) 1 d D U P E 6
H105 H -0.3212 0.3759 0.3670 0.128 Uiso 0.379(13) 1 calc R U P E 6
H106 H -0.3317 0.3049 0.4078 0.128 Uiso 0.379(13) 1 calc R U P E 6
H107 H -0.2629 0.3047 0.3685 0.128 Uiso 0.379(13) 1 calc R U P E 6
C103 C 0.4225(11) 0.6107(18) 0.0179(14) 0.107(15) Uani 0.177(6) 1 d D U P D 8
H113 H 0.4253 0.5577 0.0049 0.128 Uiso 0.177(6) 1 calc R U P D 8
H114 H 0.4036 0.6077 0.0560 0.128 Uiso 0.177(6) 1 calc R U P D 8
C104 C 0.5111(10) 0.6324(11) 0.0357(9) 0.106(8) Uani 0.177(6) 1 d D U P D 8
H115 H 0.5161 0.6721 0.0656 0.159 Uiso 0.177(6) 1 calc R U P D 8
H116 H 0.5317 0.6511 0.0013 0.159 Uiso 0.177(6) 1 calc R U P D 8
H117 H 0.5415 0.5879 0.0514 0.159 Uiso 0.177(6) 1 calc R U P D 8


_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
B1 C21 1.581(3) . ?
B1 C20 1.595(3) . ?
B1 C1 1.610(3) . ?
B1 N1 1.665(2) . ?
C1 C2 1.392(2) . ?
C1 C10 1.431(2) . ?
C2 C3 1.445(2) . ?
C2 C23 1.488(2) . ?
C3 C4 1.426(2) . ?
C3 C8 1.442(2) . ?
C4 C5 1.365(2) . ?
C4 H1 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H2 0.9500 . ?
C6 C7 1.361(3) . ?
C6 H3 0.9500 . ?
C7 C8 1.424(2) . ?
C7 H4 0.9500 . ?
C8 C9 1.449(2) . ?
C9 C10 1.393(2) . ?
C9 C37 1.495(2) . ?
C10 B2 1.604(3) . ?
B2 C35 1.589(3) . ?
B2 C11 1.600(3) . ?
B2 N2 1.664(2) . ?
C11 C12 1.394(2) . ?
C11 C20 1.425(2) . ?
C12 C13 1.440(2) . ?
C12 C47 1.482(2) . ?
C13 C14 1.423(2) . ?
C13 C18 1.431(2) . ?
C14 C15 1.366(2) . ?
C14 H5 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H6 0.9500 . ?
C16 C17 1.365(2) . ?
C16 H7 0.9500 . ?
C17 C18 1.419(2) . ?
C17 H8 0.9500 . ?
C18 C19 1.443(2) . ?
C19 C20 1.397(2) . ?
C19 C33 1.486(2) . ?
C21 C34 1.401(2) . ?
C21 C22 1.402(2) . ?
C22 C27 1.427(2) . ?
C22 C23 1.452(2) . ?
C23 C24 1.374(2) . ?
C24 C25 1.421(2) . ?
C24 H9 0.9500 . ?
C25 C26 1.364(3) . ?
C25 H10 0.9500 . ?
C26 O1 1.368(2) . ?
C26 C27 1.436(3) . ?
C27 C28 1.400(3) . ?
C28 C29 1.394(3) . ?
C28 H11 0.9500 . ?
C29 C34 1.432(2) . ?
C29 C30 1.435(2) . ?
C30 C31 1.365(3) . ?
C30 O2 1.370(2) . ?
C31 C32 1.418(2) . ?
C31 H12 0.9500 . ?
C32 C33 1.382(2) . ?
C32 H13 0.9500 . ?
C33 C34 1.447(2) . ?
C35 C36 1.401(2) . ?
C35 C48 1.404(2) . ?
C36 C41 1.439(2) . ?
C36 C37 1.447(2) . ?
C37 C38 1.376(2) . ?
C38 C39 1.419(2) . ?
C38 H14 0.9500 . ?
C39 C40 1.363(2) . ?
C39 H15 0.9500 . ?
C40 O3 1.373(2) . ?
C40 C41 1.431(2) . ?
C41 C42 1.396(2) . ?
C42 C43 1.393(2) . ?
C42 H16 0.9500 . ?
C43 C48 1.427(2) . ?
C43 C44 1.432(2) . ?
C44 O4 1.369(2) . ?
C44 C45 1.370(2) . ?
C45 C46 1.414(2) . ?
C45 H17 0.9500 . ?
C46 C47 1.373(2) . ?
C46 H18 0.9500 . ?
C47 C48 1.448(2) . ?
O1 C49 1.438(3) . ?
O1 C93 1.439(10) . ?
C49 C50 1.500(4) . ?
C49 H19 0.9900 . ?
C49 H20 0.9900 . ?
C50 C51 1.512(4) . ?
C50 H21 0.9900 . ?
C50 H22 0.9900 . ?
C51 C52 1.530(5) . ?
C51 H23 0.9900 . ?
C51 H24 0.9900 . ?
C52 H25 0.9800 . ?
C52 H26 0.9800 . ?
C52 H27 0.9800 . ?
O2 C53 1.432(4) . ?
O2 C89 1.434(10) . ?
C53 C54 1.525(5) . ?
C53 H28 0.9900 . ?
C53 H29 0.9900 . ?
C54 C55 1.519(5) . ?
C54 H30 0.9900 . ?
C54 H31 0.9900 . ?
C55 C56 1.529(4) . ?
C55 H32 0.9900 . ?
C55 H33 0.9900 . ?
C56 H34 0.9800 . ?
C56 H35 0.9800 . ?
C56 H36 0.9800 . ?
O3 C57 1.440(2) . ?
C57 C58 1.508(3) . ?
C57 H37 0.9900 . ?
C57 H38 0.9900 . ?
C58 C59 1.501(4) . ?
C58 C103 1.545(10) . ?
C58 H39 0.9900 . ?
C58 H40 0.9900 . ?
C59 C60 1.523(7) . ?
C59 H108 0.9900 . ?
C59 H109 0.9900 . ?
C60 H110 0.9800 . ?
C60 H111 0.9800 . ?
C60 H112 0.9800 . ?
O4 C61 1.434(2) . ?
C61 C62 1.505(3) . ?
C61 H46 0.9900 . ?
C61 H47 0.9900 . ?
C62 C63 1.498(3) . ?
C62 H48 0.9900 . ?
C62 H49 0.9900 . ?
C63 C64 1.524(3) . ?
C63 H50 0.9900 . ?
C63 H51 0.9900 . ?
C64 H52 0.9800 . ?
C64 H53 0.9800 . ?
C64 H54 0.9800 . ?
N1 C69 1.331(2) . ?
N1 C65 1.341(2) . ?
C65 C66 1.376(3) . ?
C65 H55 0.9500 . ?
C66 C67 1.379(3) . ?
C66 H56 0.9500 . ?
C67 C68 1.376(3) . ?
C67 C70 1.503(3) . ?
C68 C69 1.377(3) . ?
C68 H57 0.9500 . ?
C69 H58 0.9500 . ?
C70 H59 0.9800 . ?
C70 H60 0.9800 . ?
C70 H61 0.9800 . ?
N2 C71 1.334(2) . ?
N2 C75 1.339(2) . ?
C71 C72 1.376(3) . ?
C71 H62 0.9500 . ?
C72 C73 1.368(3) . ?
C72 H63 0.9500 . ?
C73 C74 1.373(3) . ?
C73 C76 1.512(3) . ?
C74 C75 1.373(3) . ?
C74 H64 0.9500 . ?
C75 H65 0.9500 . ?
C76 H66 0.9800 . ?
C76 H67 0.9800 . ?
C76 H68 0.9800 . ?
N3 C81 1.337(3) . ?
N3 C77 1.339(3) . ?
C77 C78 1.375(3) . ?
C77 H69 0.9500 . ?
C78 C79 1.384(3) . ?
C78 H70 0.9500 . ?
C79 C80 1.387(3) . ?
C79 C82 1.497(3) . ?
C80 C81 1.376(3) . ?
C80 H71 0.9500 . ?
C81 H72 0.9500 . ?
C82 H73 0.9800 . ?
C82 H74 0.9800 . ?
C82 H75 0.9800 . ?
N4 C83 1.341(6) . ?
N4 C87 1.352(7) . ?
C83 C84 1.367(6) . ?
C83 H76 0.9500 . ?
C84 C85 1.365(6) . ?
C84 H77 0.9500 . ?
C85 C86 1.380(7) . ?
C85 C88 1.494(6) . ?
C86 C87 1.363(6) . ?
C86 H78 0.9500 . ?
C87 H79 0.9500 . ?
C88 H80 0.9800 . ?
C88 H81 0.9800 . ?
C88 H82 0.9800 . ?
C89 C90 1.527(10) . ?
C89 H83 0.9900 . ?
C89 H84 0.9900 . ?
C90 C91 1.524(9) . ?
C90 H85 0.9900 . ?
C90 H86 0.9900 . ?
C91 C92 1.530(9) . ?
C91 H87 0.9900 . ?
C91 H88 0.9900 . ?
C92 H89 0.9800 . ?
C92 H90 0.9800 . ?
C92 H91 0.9800 . ?
C93 C94 1.525(10) . ?
C93 H92 0.9900 . ?
C93 H93 0.9900 . ?
C94 C95 1.519(10) . ?
C94 H94 0.9900 . ?
C94 H95 0.9900 . ?
C95 C96 1.539(10) . ?
C95 H96 0.9900 . ?
C95 H97 0.9900 . ?
C96 H98 0.9800 . ?
C96 H99 0.9800 . ?
C96 H100 0.9800 . ?
N5 C101 1.315(8) . ?
N5 C97 1.338(8) . ?
C97 C98 1.382(8) . ?
C97 H101 0.9500 . ?
C98 C99 1.388(9) . ?
C98 H102 0.9500 . ?
C99 C100 1.386(9) . ?
C99 C102 1.494(9) . ?
C100 C101 1.354(8) . ?
C100 H103 0.9500 . ?
C101 H104 0.9500 . ?
C102 H105 0.9800 . ?
C102 H106 0.9800 . ?
C102 H107 0.9800 . ?
C103 C104 1.547(10) . ?
C103 H113 0.9900 . ?
C103 H114 0.9900 . ?
C104 H115 0.9800 . ?
C104 H116 0.9800 . ?
C104 H117 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
C21 B1 C20 110.71(15) . . ?
C21 B1 C1 110.44(15) . . ?
C20 B1 C1 112.22(15) . . ?
C21 B1 N1 103.41(14) . . ?
C20 B1 N1 108.97(14) . . ?
C1 B1 N1 110.73(14) . . ?
C2 C1 C10 120.90(16) . . ?
C2 C1 B1 119.61(16) . . ?
C10 C1 B1 119.15(16) . . ?
C1 C2 C3 117.95(16) . . ?
C1 C2 C23 119.47(16) . . ?
C3 C2 C23 122.19(15) . . ?
C4 C3 C8 118.01(16) . . ?
C4 C3 C2 121.76(16) . . ?
C8 C3 C2 119.83(16) . . ?
C5 C4 C3 122.33(18) . . ?
C5 C4 H1 118.8 . . ?
C3 C4 H1 118.8 . . ?
C4 C5 C6 119.61(18) . . ?
C4 C5 H2 120.2 . . ?
C6 C5 H2 120.2 . . ?
C7 C6 C5 120.30(18) . . ?
C7 C6 H3 119.8 . . ?
C5 C6 H3 119.8 . . ?
C6 C7 C8 122.73(18) . . ?
C6 C7 H4 118.6 . . ?
C8 C7 H4 118.6 . . ?
C7 C8 C3 116.97(16) . . ?
C7 C8 C9 123.29(16) . . ?
C3 C8 C9 119.47(16) . . ?
C10 C9 C8 117.68(16) . . ?
C10 C9 C37 119.28(16) . . ?
C8 C9 C37 122.93(16) . . ?
C9 C10 C1 121.52(16) . . ?
C9 C10 B2 120.74(16) . . ?
C1 C10 B2 117.65(16) . . ?
C35 B2 C11 110.30(15) . . ?
C35 B2 C10 110.69(15) . . ?
C11 B2 C10 111.79(15) . . ?
C35 B2 N2 107.54(14) . . ?
C11 B2 N2 109.05(14) . . ?
C10 B2 N2 107.32(14) . . ?
C12 C11 C20 120.82(16) . . ?
C12 C11 B2 120.08(16) . . ?
C20 C11 B2 118.83(15) . . ?
C11 C12 C13 117.65(16) . . ?
C11 C12 C47 120.02(15) . . ?
C13 C12 C47 121.92(15) . . ?
C14 C13 C18 117.97(16) . . ?
C14 C13 C12 121.84(16) . . ?
C18 C13 C12 119.76(15) . . ?
C15 C14 C13 122.09(18) . . ?
C15 C14 H5 119.0 . . ?
C13 C14 H5 119.0 . . ?
C14 C15 C16 119.95(17) . . ?
C14 C15 H6 120.0 . . ?
C16 C15 H6 120.0 . . ?
C17 C16 C15 119.81(17) . . ?
C17 C16 H7 120.1 . . ?
C15 C16 H7 120.1 . . ?
C16 C17 C18 122.52(18) . . ?
C16 C17 H8 118.7 . . ?
C18 C17 H8 118.7 . . ?
C17 C18 C13 117.65(16) . . ?
C17 C18 C19 122.09(17) . . ?
C13 C18 C19 119.68(15) . . ?
C20 C19 C18 117.61(16) . . ?
C20 C19 C33 119.25(16) . . ?
C18 C19 C33 122.85(15) . . ?
C19 C20 C11 121.12(16) . . ?
C19 C20 B1 120.02(16) . . ?
C11 C20 B1 118.69(15) . . ?
C34 C21 C22 120.61(17) . . ?
C34 C21 B1 119.28(16) . . ?
C22 C21 B1 118.85(16) . . ?
C21 C22 C27 119.18(17) . . ?
C21 C22 C23 120.14(16) . . ?
C27 C22 C23 120.67(17) . . ?
C24 C23 C22 116.85(17) . . ?
C24 C23 C2 124.21(17) . . ?
C22 C23 C2 118.94(16) . . ?
C23 C24 C25 122.90(18) . . ?
C23 C24 H9 118.5 . . ?
C25 C24 H9 118.5 . . ?
C26 C25 C24 119.95(18) . . ?
C26 C25 H10 120.0 . . ?
C24 C25 H10 120.0 . . ?
C25 C26 O1 125.66(18) . . ?
C25 C26 C27 120.74(18) . . ?
O1 C26 C27 113.60(17) . . ?
C28 C27 C22 119.66(17) . . ?
C28 C27 C26 122.13(17) . . ?
C22 C27 C26 118.13(17) . . ?
C29 C28 C27 121.09(18) . . ?
C29 C28 H11 119.5 . . ?
C27 C28 H11 119.5 . . ?
C28 C29 C34 119.33(17) . . ?
C28 C29 C30 122.13(17) . . ?
C34 C29 C30 118.35(17) . . ?
C31 C30 O2 125.31(17) . . ?
C31 C30 C29 120.47(17) . . ?
O2 C30 C29 114.20(17) . . ?
C30 C31 C32 120.24(17) . . ?
C30 C31 H12 119.9 . . ?
C32 C31 H12 119.9 . . ?
C33 C32 C31 122.87(18) . . ?
C33 C32 H13 118.6 . . ?
C31 C32 H13 118.6 . . ?
C32 C33 C34 116.85(17) . . ?
C32 C33 C19 123.61(17) . . ?
C34 C33 C19 119.55(15) . . ?
C21 C34 C29 119.44(17) . . ?
C21 C34 C33 119.89(16) . . ?
C29 C34 C33 120.64(16) . . ?
C36 C35 C48 120.00(16) . . ?
C36 C35 B2 119.75(16) . . ?
C48 C35 B2 120.09(16) . . ?
C35 C36 C41 119.20(16) . . ?
C35 C36 C37 120.52(16) . . ?
C41 C36 C37 120.26(16) . . ?
C38 C37 C36 116.68(17) . . ?
C38 C37 C9 123.53(17) . . ?
C36 C37 C9 119.74(15) . . ?
C37 C38 C39 123.25(18) . . ?
C37 C38 H14 118.4 . . ?
C39 C38 H14 118.4 . . ?
C40 C39 C38 120.18(17) . . ?
C40 C39 H15 119.9 . . ?
C38 C39 H15 119.9 . . ?
C39 C40 O3 125.08(17) . . ?
C39 C40 C41 120.10(17) . . ?
O3 C40 C41 114.81(16) . . ?
C42 C41 C40 122.16(17) . . ?
C42 C41 C36 119.10(16) . . ?
C40 C41 C36 118.74(17) . . ?
C43 C42 C41 121.60(17) . . ?
C43 C42 H16 119.2 . . ?
C41 C42 H16 119.2 . . ?
C42 C43 C48 119.01(17) . . ?
C42 C43 C44 122.27(17) . . ?
C48 C43 C44 118.72(16) . . ?
O4 C44 C45 125.04(17) . . ?
O4 C44 C43 114.66(16) . . ?
C45 C44 C43 120.29(17) . . ?
C44 C45 C46 119.80(18) . . ?
C44 C45 H17 120.1 . . ?
C46 C45 H17 120.1 . . ?
C47 C46 C45 123.14(17) . . ?
C47 C46 H18 118.4 . . ?
C45 C46 H18 118.4 . . ?
C46 C47 C48 117.05(17) . . ?
C46 C47 C12 123.75(16) . . ?
C48 C47 C12 119.09(16) . . ?
C35 C48 C43 119.83(16) . . ?
C35 C48 C47 119.97(16) . . ?
C43 C48 C47 120.18(16) . . ?
C26 O1 C49 117.79(18) . . ?
C26 O1 C93 115.8(9) . . ?
O1 C49 C50 107.1(2) . . ?
O1 C49 H19 110.3 . . ?
C50 C49 H19 110.3 . . ?
O1 C49 H20 110.3 . . ?
C50 C49 H20 110.3 . . ?
H19 C49 H20 108.5 . . ?
C49 C50 C51 114.9(3) . . ?
C49 C50 H21 108.5 . . ?
C51 C50 H21 108.5 . . ?
C49 C50 H22 108.5 . . ?
C51 C50 H22 108.5 . . ?
H21 C50 H22 107.5 . . ?
C50 C51 C52 112.8(3) . . ?
C50 C51 H23 109.0 . . ?
C52 C51 H23 109.0 . . ?
C50 C51 H24 109.0 . . ?
C52 C51 H24 109.0 . . ?
H23 C51 H24 107.8 . . ?
C51 C52 H25 109.5 . . ?
C51 C52 H26 109.5 . . ?
H25 C52 H26 109.5 . . ?
C51 C52 H27 109.5 . . ?
H25 C52 H27 109.5 . . ?
H26 C52 H27 109.5 . . ?
C30 O2 C53 117.9(3) . . ?
C30 O2 C89 119.2(10) . . ?
O2 C53 C54 105.7(4) . . ?
O2 C53 H28 110.6 . . ?
C54 C53 H28 110.6 . . ?
O2 C53 H29 110.6 . . ?
C54 C53 H29 110.6 . . ?
H28 C53 H29 108.7 . . ?
C55 C54 C53 115.2(5) . . ?
C55 C54 H30 108.5 . . ?
C53 C54 H30 108.5 . . ?
C55 C54 H31 108.5 . . ?
C53 C54 H31 108.5 . . ?
H30 C54 H31 107.5 . . ?
C54 C55 C56 112.8(3) . . ?
C54 C55 H32 109.0 . . ?
C56 C55 H32 109.0 . . ?
C54 C55 H33 109.0 . . ?
C56 C55 H33 109.0 . . ?
H32 C55 H33 107.8 . . ?
C55 C56 H34 109.5 . . ?
C55 C56 H35 109.5 . . ?
H34 C56 H35 109.5 . . ?
C55 C56 H36 109.5 . . ?
H34 C56 H36 109.5 . . ?
H35 C56 H36 109.5 . . ?
C40 O3 C57 117.18(15) . . ?
O3 C57 C58 109.10(17) . . ?
O3 C57 H37 109.9 . . ?
C58 C57 H37 109.9 . . ?
O3 C57 H38 109.9 . . ?
C58 C57 H38 109.9 . . ?
H37 C57 H38 108.3 . . ?
C59 C58 C57 117.4(3) . . ?
C57 C58 C103 110.3(11) . . ?
C59 C58 H39 108.0 . . ?
C57 C58 H39 108.0 . . ?
C59 C58 H40 108.0 . . ?
C57 C58 H40 108.0 . . ?
H39 C58 H40 107.2 . . ?
C58 C59 C60 112.6(5) . . ?
C58 C59 H108 109.1 . . ?
C60 C59 H108 109.1 . . ?
C58 C59 H109 109.1 . . ?
C60 C59 H109 109.1 . . ?
H108 C59 H109 107.8 . . ?
C59 C60 H110 109.5 . . ?
C59 C60 H111 109.5 . . ?
H110 C60 H111 109.5 . . ?
C59 C60 H112 109.5 . . ?
H110 C60 H112 109.5 . . ?
H111 C60 H112 109.5 . . ?
C44 O4 C61 117.06(15) . . ?
O4 C61 C62 107.97(17) . . ?
O4 C61 H46 110.1 . . ?
C62 C61 H46 110.1 . . ?
O4 C61 H47 110.1 . . ?
C62 C61 H47 110.1 . . ?
H46 C61 H47 108.4 . . ?
C63 C62 C61 114.04(18) . . ?
C63 C62 H48 108.7 . . ?
C61 C62 H48 108.7 . . ?
C63 C62 H49 108.7 . . ?
C61 C62 H49 108.7 . . ?
H48 C62 H49 107.6 . . ?
C62 C63 C64 113.10(19) . . ?
C62 C63 H50 109.0 . . ?
C64 C63 H50 109.0 . . ?
C62 C63 H51 109.0 . . ?
C64 C63 H51 109.0 . . ?
H50 C63 H51 107.8 . . ?
C63 C64 H52 109.5 . . ?
C63 C64 H53 109.5 . . ?
H52 C64 H53 109.5 . . ?
C63 C64 H54 109.5 . . ?
H52 C64 H54 109.5 . . ?
H53 C64 H54 109.5 . . ?
C69 N1 C65 117.47(16) . . ?
C69 N1 B1 121.24(15) . . ?
C65 N1 B1 121.03(15) . . ?
N1 C65 C66 122.34(19) . . ?
N1 C65 H55 118.8 . . ?
C66 C65 H55 118.8 . . ?
C65 C66 C67 120.66(19) . . ?
C65 C66 H56 119.7 . . ?
C67 C66 H56 119.7 . . ?
C68 C67 C66 116.26(18) . . ?
C68 C67 C70 121.78(19) . . ?
C66 C67 C70 121.96(18) . . ?
C67 C68 C69 120.8(2) . . ?
C67 C68 H57 119.6 . . ?
C69 C68 H57 119.6 . . ?
N1 C69 C68 122.47(19) . . ?
N1 C69 H58 118.8 . . ?
C68 C69 H58 118.8 . . ?
C67 C70 H59 109.5 . . ?
C67 C70 H60 109.5 . . ?
H59 C70 H60 109.5 . . ?
C67 C70 H61 109.5 . . ?
H59 C70 H61 109.5 . . ?
H60 C70 H61 109.5 . . ?
C71 N2 C75 116.83(17) . . ?
C71 N2 B2 120.76(15) . . ?
C75 N2 B2 122.33(15) . . ?
N2 C71 C72 122.84(18) . . ?
N2 C71 H62 118.6 . . ?
C72 C71 H62 118.6 . . ?
C73 C72 C71 121.10(19) . . ?
C73 C72 H63 119.4 . . ?
C71 C72 H63 119.4 . . ?
C72 C73 C74 115.42(19) . . ?
C72 C73 C76 121.75(19) . . ?
C74 C73 C76 122.8(2) . . ?
C73 C74 C75 121.8(2) . . ?
C73 C74 H64 119.1 . . ?
C75 C74 H64 119.1 . . ?
N2 C75 C74 122.00(19) . . ?
N2 C75 H65 119.0 . . ?
C74 C75 H65 119.0 . . ?
C73 C76 H66 109.5 . . ?
C73 C76 H67 109.5 . . ?
H66 C76 H67 109.5 . . ?
C73 C76 H68 109.5 . . ?
H66 C76 H68 109.5 . . ?
H67 C76 H68 109.5 . . ?
C81 N3 C77 114.9(2) . . ?
N3 C77 C78 124.4(2) . . ?
N3 C77 H69 117.8 . . ?
C78 C77 H69 117.8 . . ?
C77 C78 C79 120.0(2) . . ?
C77 C78 H70 120.0 . . ?
C79 C78 H70 120.0 . . ?
C78 C79 C80 116.4(2) . . ?
C78 C79 C82 121.7(2) . . ?
C80 C79 C82 121.9(2) . . ?
C81 C80 C79 119.5(2) . . ?
C81 C80 H71 120.3 . . ?
C79 C80 H71 120.3 . . ?
N3 C81 C80 124.8(2) . . ?
N3 C81 H72 117.6 . . ?
C80 C81 H72 117.6 . . ?
C79 C82 H73 109.5 . . ?
C79 C82 H74 109.5 . . ?
H73 C82 H74 109.5 . . ?
C79 C82 H75 109.5 . . ?
H73 C82 H75 109.5 . . ?
H74 C82 H75 109.5 . . ?
C83 N4 C87 113.8(5) . . ?
N4 C83 C84 126.1(6) . . ?
N4 C83 H76 116.9 . . ?
C84 C83 H76 116.9 . . ?
C85 C84 C83 118.8(7) . . ?
C85 C84 H77 120.6 . . ?
C83 C84 H77 120.6 . . ?
C84 C85 C86 116.6(7) . . ?
C84 C85 C88 121.9(6) . . ?
C86 C85 C88 121.3(6) . . ?
C87 C86 C85 120.9(7) . . ?
C87 C86 H78 119.6 . . ?
C85 C86 H78 119.6 . . ?
N4 C87 C86 123.4(6) . . ?
N4 C87 H79 118.3 . . ?
C86 C87 H79 118.3 . . ?
C85 C88 H80 109.5 . . ?
C85 C88 H81 109.5 . . ?
H80 C88 H81 109.5 . . ?
C85 C88 H82 109.5 . . ?
H80 C88 H82 109.5 . . ?
H81 C88 H82 109.5 . . ?
O2 C89 C90 114.8(14) . . ?
O2 C89 H83 108.6 . . ?
C90 C89 H83 108.6 . . ?
O2 C89 H84 108.6 . . ?
C90 C89 H84 108.6 . . ?
H83 C89 H84 107.6 . . ?
C91 C90 C89 106(2) . . ?
C91 C90 H85 110.5 . . ?
C89 C90 H85 110.5 . . ?
C91 C90 H86 110.5 . . ?
C89 C90 H86 110.5 . . ?
H85 C90 H86 108.7 . . ?
C90 C91 C92 109.8(11) . . ?
C90 C91 H87 109.7 . . ?
C92 C91 H87 109.7 . . ?
C90 C91 H88 109.7 . . ?
C92 C91 H88 109.7 . . ?
H87 C91 H88 108.2 . . ?
C91 C92 H89 109.5 . . ?
C91 C92 H90 109.5 . . ?
H89 C92 H90 109.5 . . ?
C91 C92 H91 109.5 . . ?
H89 C92 H91 109.5 . . ?
H90 C92 H91 109.5 . . ?
O1 C93 C94 104.8(15) . . ?
O1 C93 H92 110.8 . . ?
C94 C93 H92 110.8 . . ?
O1 C93 H93 110.8 . . ?
C94 C93 H93 110.8 . . ?
H92 C93 H93 108.9 . . ?
C95 C94 C93 122(2) . . ?
C95 C94 H94 106.9 . . ?
C93 C94 H94 106.9 . . ?
C95 C94 H95 106.9 . . ?
C93 C94 H95 106.9 . . ?
H94 C94 H95 106.7 . . ?
C94 C95 C96 97(2) . . ?
C94 C95 H96 112.3 . . ?
C96 C95 H96 112.3 . . ?
C94 C95 H97 112.3 . . ?
C96 C95 H97 112.3 . . ?
H96 C95 H97 109.9 . . ?
C95 C96 H98 109.5 . . ?
C95 C96 H99 109.5 . . ?
H98 C96 H99 109.5 . . ?
C95 C96 H100 109.5 . . ?
H98 C96 H100 109.5 . . ?
H99 C96 H100 109.5 . . ?
C101 N5 C97 114.3(10) . . ?
N5 C97 C98 123.8(10) . . ?
N5 C97 H101 118.1 . . ?
C98 C97 H101 118.1 . . ?
C97 C98 C99 120.5(10) . . ?
C97 C98 H102 119.8 . . ?
C99 C98 H102 119.8 . . ?
C100 C99 C98 114.2(10) . . ?
C100 C99 C102 121.8(10) . . ?
C98 C99 C102 123.3(10) . . ?
C101 C100 C99 120.7(11) . . ?
C101 C100 H103 119.7 . . ?
C99 C100 H103 119.7 . . ?
N5 C101 C100 125.8(10) . . ?
N5 C101 H104 117.1 . . ?
C100 C101 H104 117.1 . . ?
C99 C102 H105 109.5 . . ?
C99 C102 H106 109.5 . . ?
H105 C102 H106 109.5 . . ?
C99 C102 H107 109.5 . . ?
H105 C102 H107 109.5 . . ?
H106 C102 H107 109.5 . . ?
C58 C103 C104 137(2) . . ?
C58 C103 H113 102.9 . . ?
C104 C103 H113 102.9 . . ?
C58 C103 H114 102.9 . . ?
C104 C103 H114 102.9 . . ?
H113 C103 H114 105.1 . . ?
C103 C104 H115 109.5 . . ?
C103 C104 H116 109.5 . . ?
H115 C104 H116 109.5 . . ?
C103 C104 H117 109.5 . . ?
H115 C104 H117 109.5 . . ?
H116 C104 H117 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 B1 C1 C2 -16.8(2) . . . . ?
C20 B1 C1 C2 -140.85(16) . . . . ?
N1 B1 C1 C2 97.13(18) . . . . ?
C21 B1 C1 C10 156.56(15) . . . . ?
C20 B1 C1 C10 32.5(2) . . . . ?
N1 B1 C1 C10 -89.51(18) . . . . ?
C10 C1 C2 C3 -13.9(2) . . . . ?
B1 C1 C2 C3 159.38(15) . . . . ?
C10 C1 C2 C23 173.16(15) . . . . ?
B1 C1 C2 C23 -13.6(2) . . . . ?
C1 C2 C3 C4 -160.36(16) . . . . ?
C23 C2 C3 C4 12.4(2) . . . . ?
C1 C2 C3 C8 12.3(2) . . . . ?
C23 C2 C3 C8 -174.96(15) . . . . ?
C8 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C4 C5 174.57(16) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C8 1.7(3) . . . . ?
C6 C7 C8 C3 -1.9(3) . . . . ?
C6 C7 C8 C9 -175.82(16) . . . . ?
C4 C3 C8 C7 0.2(2) . . . . ?
C2 C3 C8 C7 -172.72(15) . . . . ?
C4 C3 C8 C9 174.30(15) . . . . ?
C2 C3 C8 C9 1.4(2) . . . . ?
C7 C8 C9 C10 160.16(16) . . . . ?
C3 C8 C9 C10 -13.6(2) . . . . ?
C7 C8 C9 C37 -16.0(2) . . . . ?
C3 C8 C9 C37 170.29(15) . . . . ?
C8 C9 C10 C1 12.4(2) . . . . ?
C37 C9 C10 C1 -171.32(14) . . . . ?
C8 C9 C10 B2 -164.18(15) . . . . ?
C37 C9 C10 B2 12.1(2) . . . . ?
C2 C1 C10 C9 1.5(3) . . . . ?
B1 C1 C10 C9 -171.81(15) . . . . ?
C2 C1 C10 B2 178.14(15) . . . . ?
B1 C1 C10 B2 4.9(2) . . . . ?
C9 C10 B2 C35 14.0(2) . . . . ?
C1 C10 B2 C35 -162.69(14) . . . . ?
C9 C10 B2 C11 137.42(16) . . . . ?
C1 C10 B2 C11 -39.3(2) . . . . ?
C9 C10 B2 N2 -103.05(17) . . . . ?
C1 C10 B2 N2 80.23(18) . . . . ?
C35 B2 C11 C12 -14.0(2) . . . . ?
C10 B2 C11 C12 -137.61(17) . . . . ?
N2 B2 C11 C12 103.88(18) . . . . ?
C35 B2 C11 C20 160.12(15) . . . . ?
C10 B2 C11 C20 36.5(2) . . . . ?
N2 B2 C11 C20 -81.99(19) . . . . ?
C20 C11 C12 C13 -15.2(2) . . . . ?
B2 C11 C12 C13 158.80(16) . . . . ?
C20 C11 C12 C47 172.03(15) . . . . ?
B2 C11 C12 C47 -14.0(2) . . . . ?
C11 C12 C13 C14 -155.83(16) . . . . ?
C47 C12 C13 C14 16.8(3) . . . . ?
C11 C12 C13 C18 16.4(2) . . . . ?
C47 C12 C13 C18 -170.96(16) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C12 C13 C14 C15 173.39(17) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C16 C17 C18 C19 -170.43(17) . . . . ?
C14 C13 C18 C17 -1.5(2) . . . . ?
C12 C13 C18 C17 -174.06(16) . . . . ?
C14 C13 C18 C19 169.97(16) . . . . ?
C12 C13 C18 C19 -2.6(2) . . . . ?
C17 C18 C19 C20 158.45(16) . . . . ?
C13 C18 C19 C20 -12.6(2) . . . . ?
C17 C18 C19 C33 -15.2(3) . . . . ?
C13 C18 C19 C33 173.71(15) . . . . ?
C18 C19 C20 C11 14.2(2) . . . . ?
C33 C19 C20 C11 -171.89(15) . . . . ?
C18 C19 C20 B1 -160.95(16) . . . . ?
C33 C19 C20 B1 12.9(2) . . . . ?
C12 C11 C20 C19 -0.2(3) . . . . ?
B2 C11 C20 C19 -174.28(16) . . . . ?
C12 C11 C20 B1 175.04(16) . . . . ?
B2 C11 C20 B1 1.0(2) . . . . ?
C21 B1 C20 C19 15.8(2) . . . . ?
C1 B1 C20 C19 139.72(17) . . . . ?
N1 B1 C20 C19 -97.27(18) . . . . ?
C21 B1 C20 C11 -159.48(15) . . . . ?
C1 B1 C20 C11 -35.6(2) . . . . ?
N1 B1 C20 C11 87.44(18) . . . . ?
C20 B1 C21 C34 -33.2(2) . . . . ?
C1 B1 C21 C34 -158.08(15) . . . . ?
N1 B1 C21 C34 83.43(18) . . . . ?
C20 B1 C21 C22 159.60(15) . . . . ?
C1 B1 C21 C22 34.7(2) . . . . ?
N1 B1 C21 C22 -83.82(18) . . . . ?
C34 C21 C22 C27 -9.2(3) . . . . ?
B1 C21 C22 C27 157.86(16) . . . . ?
C34 C21 C22 C23 171.46(15) . . . . ?
B1 C21 C22 C23 -21.5(2) . . . . ?
C21 C22 C23 C24 169.10(16) . . . . ?
C27 C22 C23 C24 -10.2(2) . . . . ?
C21 C22 C23 C2 -11.7(2) . . . . ?
C27 C22 C23 C2 168.99(15) . . . . ?
C1 C2 C23 C24 -150.73(17) . . . . ?
C3 C2 C23 C24 36.6(3) . . . . ?
C1 C2 C23 C22 30.1(2) . . . . ?
C3 C2 C23 C22 -142.54(16) . . . . ?
C22 C23 C24 C25 7.2(3) . . . . ?
C2 C23 C24 C25 -172.00(17) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 O1 175.57(17) . . . . ?
C24 C25 C26 C27 -4.5(3) . . . . ?
C21 C22 C27 C28 3.6(3) . . . . ?
C23 C22 C27 C28 -177.09(16) . . . . ?
C21 C22 C27 C26 -173.18(16) . . . . ?
C23 C22 C27 C26 6.1(3) . . . . ?
C25 C26 C27 C28 -175.32(18) . . . . ?
O1 C26 C27 C28 4.6(3) . . . . ?
C25 C26 C27 C22 1.4(3) . . . . ?
O1 C26 C27 C22 -178.74(15) . . . . ?
C22 C27 C28 C29 1.8(3) . . . . ?
C26 C27 C28 C29 178.39(17) . . . . ?
C27 C28 C29 C34 -1.6(3) . . . . ?
C27 C28 C29 C30 -176.46(17) . . . . ?
C28 C29 C30 C31 176.17(18) . . . . ?
C34 C29 C30 C31 1.2(3) . . . . ?
C28 C29 C30 O2 -2.4(3) . . . . ?
C34 C29 C30 O2 -177.31(15) . . . . ?
O2 C30 C31 C32 -178.72(17) . . . . ?
C29 C30 C31 C32 2.9(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C32 C33 C34 -4.9(3) . . . . ?
C31 C32 C33 C19 174.97(16) . . . . ?
C20 C19 C33 C32 151.70(18) . . . . ?
C18 C19 C33 C32 -34.7(3) . . . . ?
C20 C19 C33 C34 -28.4(2) . . . . ?
C18 C19 C33 C34 145.13(17) . . . . ?
C22 C21 C34 C29 9.4(2) . . . . ?
B1 C21 C34 C29 -157.58(16) . . . . ?
C22 C21 C34 C33 -172.15(16) . . . . ?
B1 C21 C34 C33 20.8(2) . . . . ?
C28 C29 C34 C21 -4.0(3) . . . . ?
C30 C29 C34 C21 171.11(16) . . . . ?
C28 C29 C34 C33 177.60(16) . . . . ?
C30 C29 C34 C33 -7.3(2) . . . . ?
C32 C33 C34 C21 -169.39(16) . . . . ?
C19 C33 C34 C21 10.7(2) . . . . ?
C32 C33 C34 C29 9.0(2) . . . . ?
C19 C33 C34 C29 -170.87(15) . . . . ?
C11 B2 C35 C36 -153.94(15) . . . . ?
C10 B2 C35 C36 -29.7(2) . . . . ?
N2 B2 C35 C36 87.25(18) . . . . ?
C11 B2 C35 C48 30.6(2) . . . . ?
C10 B2 C35 C48 154.84(15) . . . . ?
N2 B2 C35 C48 -88.21(18) . . . . ?
C48 C35 C36 C41 12.6(2) . . . . ?
B2 C35 C36 C41 -162.90(15) . . . . ?
C48 C35 C36 C37 -166.01(15) . . . . ?
B2 C35 C36 C37 18.5(2) . . . . ?
C35 C36 C37 C38 -172.18(15) . . . . ?
C41 C36 C37 C38 9.3(2) . . . . ?
C35 C36 C37 C9 10.3(2) . . . . ?
C41 C36 C37 C9 -168.28(15) . . . . ?
C10 C9 C37 C38 156.38(16) . . . . ?
C8 C9 C37 C38 -27.6(2) . . . . ?
C10 C9 C37 C36 -26.3(2) . . . . ?
C8 C9 C37 C36 149.80(16) . . . . ?
C36 C37 C38 C39 -4.2(2) . . . . ?
C9 C37 C38 C39 173.22(15) . . . . ?
C37 C38 C39 C40 -3.8(3) . . . . ?
C38 C39 C40 O3 -174.28(16) . . . . ?
C38 C39 C40 C41 6.8(3) . . . . ?
C39 C40 C41 C42 178.16(17) . . . . ?
O3 C40 C41 C42 -0.9(2) . . . . ?
C39 C40 C41 C36 -1.6(3) . . . . ?
O3 C40 C41 C36 179.33(14) . . . . ?
C35 C36 C41 C42 -4.9(2) . . . . ?
C37 C36 C41 C42 173.66(15) . . . . ?
C35 C36 C41 C40 174.88(15) . . . . ?
C37 C36 C41 C40 -6.5(2) . . . . ?
C40 C41 C42 C43 177.32(16) . . . . ?
C36 C41 C42 C43 -2.9(3) . . . . ?
C41 C42 C43 C48 3.0(3) . . . . ?
C41 C42 C43 C44 -177.24(17) . . . . ?
C42 C43 C44 O4 0.8(3) . . . . ?
C48 C43 C44 O4 -179.44(15) . . . . ?
C42 C43 C44 C45 -177.84(18) . . . . ?
C48 C43 C44 C45 1.9(3) . . . . ?
O4 C44 C45 C46 175.15(17) . . . . ?
C43 C44 C45 C46 -6.3(3) . . . . ?
C44 C45 C46 C47 2.5(3) . . . . ?
C45 C46 C47 C48 5.6(3) . . . . ?
C45 C46 C47 C12 -170.59(17) . . . . ?
C11 C12 C47 C46 -154.73(18) . . . . ?
C13 C12 C47 C46 32.8(3) . . . . ?
C11 C12 C47 C48 29.2(2) . . . . ?
C13 C12 C47 C48 -143.29(17) . . . . ?
C36 C35 C48 C43 -12.5(2) . . . . ?
B2 C35 C48 C43 162.96(16) . . . . ?
C36 C35 C48 C47 166.08(16) . . . . ?
B2 C35 C48 C47 -18.5(2) . . . . ?
C42 C43 C48 C35 4.6(2) . . . . ?
C44 C43 C48 C35 -175.09(16) . . . . ?
C42 C43 C48 C47 -173.92(16) . . . . ?
C44 C43 C48 C47 6.3(2) . . . . ?
C46 C47 C48 C35 171.54(16) . . . . ?
C12 C47 C48 C35 -12.1(2) . . . . ?
C46 C47 C48 C43 -9.9(2) . . . . ?
C12 C47 C48 C43 166.47(16) . . . . ?
C25 C26 O1 C49 -17.5(3) . . . . ?
C27 C26 O1 C49 162.57(19) . . . . ?
C25 C26 O1 C93 8.2(16) . . . . ?
C27 C26 O1 C93 -171.7(16) . . . . ?
C26 O1 C49 C50 -162.4(2) . . . . ?
C93 O1 C49 C50 107(3) . . . . ?
O1 C49 C50 C51 -62.8(3) . . . . ?
C49 C50 C51 C52 171.5(3) . . . . ?
C31 C30 O2 C53 2.6(6) . . . . ?
C29 C30 O2 C53 -179.0(5) . . . . ?
C31 C30 O2 C89 9(2) . . . . ?
C29 C30 O2 C89 -173(2) . . . . ?
C30 O2 C53 C54 -174.9(4) . . . . ?
C89 O2 C53 C54 80(15) . . . . ?
O2 C53 C54 C55 -58.9(8) . . . . ?
C53 C54 C55 C56 -174.7(4) . . . . ?
C39 C40 O3 C57 6.7(3) . . . . ?
C41 C40 O3 C57 -174.28(15) . . . . ?
C40 O3 C57 C58 169.34(16) . . . . ?
O3 C57 C58 C59 70.1(4) . . . . ?
O3 C57 C58 C103 55.6(16) . . . . ?
C57 C58 C59 C60 -80.4(4) . . . . ?
C103 C58 C59 C60 -15(5) . . . . ?
C45 C44 O4 C61 -7.2(3) . . . . ?
C43 C44 O4 C61 174.18(16) . . . . ?
C44 O4 C61 C62 -177.22(16) . . . . ?
O4 C61 C62 C63 -65.8(2) . . . . ?
C61 C62 C63 C64 -173.5(2) . . . . ?
C21 B1 N1 C69 -89.7(2) . . . . ?
C20 B1 N1 C69 28.1(2) . . . . ?
C1 B1 N1 C69 151.96(17) . . . . ?
C21 B1 N1 C65 84.24(19) . . . . ?
C20 B1 N1 C65 -157.95(16) . . . . ?
C1 B1 N1 C65 -34.1(2) . . . . ?
C69 N1 C65 C66 -1.2(3) . . . . ?
B1 N1 C65 C66 -175.38(17) . . . . ?
N1 C65 C66 C67 0.2(3) . . . . ?
C65 C66 C67 C68 1.1(3) . . . . ?
C65 C66 C67 C70 -179.1(2) . . . . ?
C66 C67 C68 C69 -1.4(3) . . . . ?
C70 C67 C68 C69 178.8(2) . . . . ?
C65 N1 C69 C68 0.9(3) . . . . ?
B1 N1 C69 C68 175.0(2) . . . . ?
C67 C68 C69 N1 0.5(4) . . . . ?
C35 B2 N2 C71 -91.22(19) . . . . ?
C11 B2 N2 C71 149.17(16) . . . . ?
C10 B2 N2 C71 27.9(2) . . . . ?
C35 B2 N2 C75 92.2(2) . . . . ?
C11 B2 N2 C75 -27.5(2) . . . . ?
C10 B2 N2 C75 -148.72(18) . . . . ?
C75 N2 C71 C72 0.4(3) . . . . ?
B2 N2 C71 C72 -176.45(18) . . . . ?
N2 C71 C72 C73 -0.1(3) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C71 C72 C73 C76 178.9(2) . . . . ?
C72 C73 C74 C75 0.5(3) . . . . ?
C76 C73 C74 C75 -178.6(2) . . . . ?
C71 N2 C75 C74 -0.1(3) . . . . ?
B2 N2 C75 C74 176.6(2) . . . . ?
C73 C74 C75 N2 -0.3(4) . . . . ?
C81 N3 C77 C78 -1.0(3) . . . . ?
N3 C77 C78 C79 0.6(3) . . . . ?
C77 C78 C79 C80 0.6(3) . . . . ?
C77 C78 C79 C82 -179.9(2) . . . . ?
C78 C79 C80 C81 -1.2(3) . . . . ?
C82 C79 C80 C81 179.2(2) . . . . ?
C77 N3 C81 C80 0.2(3) . . . . ?
C79 C80 C81 N3 0.9(3) . . . . ?
C87 N4 C83 C84 2.6(11) . . . . ?
N4 C83 C84 C85 1.6(12) . . . . ?
C83 C84 C85 C86 -6.1(14) . . . . ?
C83 C84 C85 C88 178.2(9) . . . . ?
C84 C85 C86 C87 6.7(14) . . . . ?
C88 C85 C86 C87 -177.6(8) . . . . ?
C83 N4 C87 C86 -2.1(10) . . . . ?
C85 C86 C87 N4 -2.6(12) . . . . ?
C30 O2 C89 C90 162(2) . . . . ?
C53 O2 C89 C90 -120(17) . . . . ?
O2 C89 C90 C91 63(4) . . . . ?
C89 C90 C91 C92 173.3(15) . . . . ?
C26 O1 C93 C94 172.9(15) . . . . ?
C49 O1 C93 C94 -86(3) . . . . ?
O1 C93 C94 C95 40(4) . . . . ?
C93 C94 C95 C96 166(3) . . . . ?
C101 N5 C97 C98 -4.7(19) . . . . ?
N5 C97 C98 C99 -3(2) . . . . ?
C97 C98 C99 C100 8(2) . . . . ?
C97 C98 C99 C102 179.2(16) . . . . ?
C98 C99 C100 C101 -7(2) . . . . ?
C102 C99 C100 C101 -178.2(14) . . . . ?
C97 N5 C101 C100 6.0(17) . . . . ?
C99 C100 C101 N5 0.1(19) . . . . ?
C59 C58 C103 C104 75(5) . . . . ?
C57 C58 C103 C104 -164(4) . . . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PUBL024_GLOBAL              
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: S.O. performed synthesis and evaluation of
 Lewis acidity and redox properties.
 S.S. designed the experiments.
 C.D. and K.M. contributed to the early stage of the project.
 K.K., H.Y. and K.A. evaluated the performance of the material
 as a battery electrode.
 S.O., S.S. and S.Y. wrote the manuscript. 
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 4-methylpyridine/heptane'
