# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1574822'
_audit_update_record             
;
2017-12-16 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CB7_B12H11OH
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H86 B24 N28 O24'
_chemical_formula_weight         1626.82

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'
O O 0.0492 0.0322 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.0662(16)
_cell_length_b                   28.863(3)
_cell_length_c                   14.2661(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.368(7)
_cell_angle_gamma                90
_cell_volume                     9439.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2802
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      58.72

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             3384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10740
_diffrn_reflns_av_unetI/netI     0.2272
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.801
_diffrn_reflns_theta_max         57.998
_diffrn_reflns_theta_full        57.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             6318
_reflns_number_gt                2449
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0003P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00149(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6318
_refine_ls_number_parameters     605
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.3133
_refine_ls_R_factor_gt           0.1904
_refine_ls_wR_factor_ref         0.4271
_refine_ls_wR_factor_gt          0.3572
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_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 0.7255(7) 0.9722(10) 0.4555(18) 0.118(10) Uani 1 1 d . . . . .
H1 H 0.7685 0.9618 0.4360 0.142 Uiso 1 1 calc R U . . .
B2 B 0.7143(7) 0.9784(8) 0.5763(15) 0.093(7) Uani 1 1 d . . . . .
H2 H 0.7481 0.9722 0.6356 0.112 Uiso 1 1 calc R U . . .
B3 B 0.7143(7) 1.0276(8) 0.4993(12) 0.077(6) Uani 1 1 d . . . . .
H3A H 0.7492 1.0537 0.5067 0.092 Uiso 1 1 calc R U . . .
B4 B 0.6803(10) 1.0115(9) 0.3871(14) 0.105(9) Uani 1 1 d . . . . .
H4 H 0.6933 1.0265 0.3217 0.126 Uiso 1 1 calc R U . . .
B5 B 0.6587(7) 0.9545(8) 0.3922(14) 0.080(6) Uani 1 1 d . . . . .
H5A H 0.6558 0.9321 0.3295 0.097 Uiso 1 1 calc R U . . .
B6 B 0.6822(11) 0.9333(9) 0.5026(16) 0.117(10) Uani 1 1 d . . . . .
H6 H 0.6963 0.8970 0.5118 0.140 Uiso 1 1 calc R U . . .
B7 B 0.6416(9) 1.0422(8) 0.4668(15) 0.096(8) Uani 1 1 d . . . . .
H7 H 0.6281 1.0785 0.4544 0.116 Uiso 1 1 calc R U . . .
B8 B 0.6629(6) 1.0224(7) 0.5819(12) 0.072(6) Uani 1 1 d . . . . .
H8A H 0.6635 1.0449 0.6441 0.086 Uiso 1 1 calc R U . . .
B9 B 0.6432(9) 0.9639(10) 0.5820(17) 0.104(5) Uani 1 1 d . U . . .
H9 H 0.6302 0.9473 0.6459 0.125 Uiso 1 1 calc R U . . .
B10 B 0.6097(8) 0.9489(9) 0.4739(15) 0.100(8) Uani 1 1 d . . . . .
H10A H 0.5748 0.9228 0.4671 0.120 Uiso 1 1 calc R U . . .
B11 B 0.6091(7) 0.9989(7) 0.3991(14) 0.084(7) Uani 1 1 d . . . . .
H11 H 0.5743 1.0063 0.3419 0.100 Uiso 1 1 calc R U . . .
B12 B 0.5997(9) 1.0037(10) 0.5177(17) 0.100(5) Uani 1 1 d . U . . .
C1 C 0.0053(5) 0.3836(6) 0.8758(9) 0.064(4) Uani 1 1 d . . . . .
H1A H 0.0054 0.4168 0.8658 0.077 Uiso 1 1 calc R U . . .
H1B H 0.0086 0.3782 0.9433 0.077 Uiso 1 1 calc R U . . .
C2 C 0.0948(6) 0.3358(7) 0.8934(15) 0.083(5) Uani 1 1 d . . . . .
C3 C 0.0783(5) 0.3828(6) 0.7568(11) 0.071(5) Uani 1 1 d . . . . .
H3 H 0.0804 0.4167 0.7578 0.086 Uiso 1 1 calc R U . . .
C4 C 0.0855(6) 0.3386(7) 0.6192(14) 0.082(5) Uani 1 1 d . . . . .
C5 C 0.1388(5) 0.3599(6) 0.7631(13) 0.078(5) Uani 1 1 d . . . . .
H5 H 0.1697 0.3833 0.7680 0.094 Uiso 1 1 calc R U . . .
C6 C 0.1968(6) 0.3117(6) 0.8863(12) 0.087(6) Uani 1 1 d . . . . .
H6A H 0.2284 0.3329 0.8781 0.104 Uiso 1 1 calc R U . . .
H6B H 0.1956 0.3071 0.9534 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1889(6) 0.3148(6) 0.6373(13) 0.085(5) Uani 1 1 d . . . . .
H7A H 0.1800 0.3113 0.5696 0.102 Uiso 1 1 calc R U . . .
H7B H 0.2210 0.3365 0.6486 0.102 Uiso 1 1 calc R U . . .
C8 C 0.2420(7) 0.2628(6) 0.7671(13) 0.087(6) Uani 1 1 d . . . . .
H8 H 0.2775 0.2818 0.7744 0.104 Uiso 1 1 calc R U . . .
C9 C 0.2094(6) 0.2286(9) 0.8953(17) 0.092(7) Uani 1 1 d . . . . .
C10 C 0.2558(6) 0.2119(7) 0.7644(13) 0.082(5) Uani 1 1 d . . . . .
H10 H 0.2978 0.2068 0.7639 0.099 Uiso 1 1 calc R U . . .
C11 C 0.1987(7) 0.2321(9) 0.6242(14) 0.091(6) Uani 1 1 d . . . . .
C12 C 0.2317(6) 0.1519(7) 0.6321(12) 0.079(5) Uani 1 1 d . . . . .
H12A H 0.2730 0.1445 0.6413 0.094 Uiso 1 1 calc R U . . .
H12B H 0.2203 0.1547 0.5648 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2465(6) 0.1472(7) 0.8808(11) 0.077(5) Uani 1 1 d . . . . .
H13A H 0.2861 0.1386 0.8708 0.092 Uiso 1 1 calc R U . . .
H13B H 0.2441 0.1465 0.9482 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2176(5) 0.0886(6) 0.7534(11) 0.065(4) Uani 1 1 d . . . . .
H14 H 0.2582 0.0784 0.7552 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1513(6) 0.0920(8) 0.6160(13) 0.083(6) Uani 1 1 d . . . . .
C16 C 0.1754(5) 0.0474(6) 0.7524(10) 0.075(5) Uani 1 1 d . . . . .
H16 H 0.1959 0.0177 0.7514 0.090 Uiso 1 1 calc R U . . .
C17 C 0.1685(6) 0.0916(6) 0.8860(14) 0.075(5) Uani 1 1 d . . . . .
C18 C 0.1158(6) 0.0166(7) 0.8770(12) 0.091(6) Uani 1 1 d . . . . .
H18A H 0.1180 0.0210 0.9447 0.109 Uiso 1 1 calc R U . . .
H18B H 0.1338 -0.0129 0.8655 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0336(6) -0.0063(6) 0.7488(15) 0.090(6) Uani 1 1 d . . . . .
H19 H 0.0490 -0.0378 0.7448 0.108 Uiso 1 1 calc R U . . .
C20 C 0.0941(6) 0.0228(6) 0.6245(11) 0.078(5) Uani 1 1 d . . . . .
H20A H 0.0855 0.0307 0.5583 0.093 Uiso 1 1 calc R U . . .
H20B H 0.1115 -0.0079 0.6278 0.093 Uiso 1 1 calc R U . . .
C21 C 0.0124(6) 0.0286(6) 0.8839(10) 0.070(5) Uani 1 1 d . . . . .
N1 N 0.0552(4) 0.3640(5) 0.8391(9) 0.068(4) Uani 1 1 d . . . . .
N2 N 0.0510(5) 0.3646(5) 0.6670(9) 0.074(4) Uani 1 1 d . . . . .
N3 N 0.1384(4) 0.3338(5) 0.6756(10) 0.072(4) Uani 1 1 d . . . . .
N4 N 0.1428(5) 0.3317(5) 0.8464(10) 0.080(4) Uani 1 1 d . . . . .
N5 N 0.2079(5) 0.2689(6) 0.8443(12) 0.078(4) Uani 1 1 d . . . . .
N6 N 0.2062(5) 0.2720(6) 0.6765(10) 0.080(4) Uani 1 1 d . . . . .
N7 N 0.2227(5) 0.1948(6) 0.6756(10) 0.085(4) Uani 1 1 d . . . . .
N8 N 0.2363(5) 0.1941(6) 0.8479(10) 0.082(4) Uani 1 1 d . . . . .
N9 N 0.1992(5) 0.1140(5) 0.6687(8) 0.073(4) Uani 1 1 d . . . . .
N10 N 0.2077(5) 0.1132(5) 0.8372(8) 0.067(4) Uani 1 1 d . . . . .
N11 N 0.1474(5) 0.0530(5) 0.8368(8) 0.067(4) Uani 1 1 d . . . . .
N12 N 0.1355(5) 0.0546(6) 0.6666(9) 0.079(4) Uani 1 1 d . . . . .
N13 N 0.0539(5) 0.0156(5) 0.8370(9) 0.072(4) Uani 1 1 d . . . . .
N14 N -0.0415(4) 0.0209(5) 0.8351(9) 0.071(4) Uani 1 1 d . . . . .
O1 O 0.0166(4) 0.0489(4) 0.9605(8) 0.082(4) Uani 1 1 d . . . . .
O2 O 0.1525(4) 0.1036(5) 0.9649(8) 0.088(4) Uani 1 1 d . . . . .
O3 O 0.1899(5) 0.2210(5) 0.9716(9) 0.090(4) Uani 1 1 d . . . . .
O4 O 0.0886(4) 0.3175(5) 0.9696(8) 0.088(4) Uani 1 1 d . . . . .
O5 O 0.0739(4) 0.3206(4) 0.5392(8) 0.091(4) Uani 1 1 d . . . . .
O6 O 0.1736(5) 0.2280(5) 0.5436(9) 0.100(4) Uani 1 1 d . . . . .
O7 O 0.1306(4) 0.1072(4) 0.5354(8) 0.095(4) Uani 1 1 d . . . . .
O8 O 0.5424(5) 1.0113(6) 0.5499(10) 0.145(5) Uani 1 1 d . U . . .
H8B H 0.5251 1.0317 0.5179 0.174 Uiso 1 1 calc R U . . .
O1W O 0.5473(4) 0.0661(4) 0.6991(7) 0.084(3) Uani 1 1 d . U . . .
O2W O 0.7913(8) 0.0795(8) 0.3406(13) 0.081(6) Uani 0.5 1 d . U P . .
O3W O 0.6019(11) 0.1485(10) 0.6580(18) 0.030(7) Uani 0.25 1 d . U P . .
O4W O 0.9657(16) 0.9014(13) 0.617(2) 0.065(10) Uani 0.25 1 d . U P . .
O5W O 0.9875(13) 0.2464(13) 0.024(2) 0.059(9) Uani 0.25 1 d . U P . .
O6W O 0.8190(14) 0.8935(12) 0.662(2) 0.055(9) Uani 0.2511 1 d . U P . .
O7W O 0.9392(14) 0.1060(13) 0.394(2) 0.057(9) Uani 0.25 1 d . U P . .
O8W O 0.8604(15) 0.1731(14) 0.395(3) 0.068(11) Uani 0.25 1 d . U P . .
O9W O 0.3456(15) 0.2415(16) 0.625(3) 0.076(11) Uani 0.25 1 d . U P . .
O10W O 0.0788(19) 0.2067(18) 0.763(3) 0.105(15) Uani 0.25 1 d . U P . .
O11W O 0.1061(16) 0.3305(13) 0.356(2) 0.067(10) Uani 0.25 1 d . U P . .
O12W O 0.9506(15) 0.1784(16) 0.934(3) 0.086(12) Uani 0.25 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B6 1.69(4) . ?
B1 B3 1.75(3) . ?
B1 B4 1.76(3) . ?
B1 B5 1.77(2) . ?
B1 B2 1.78(3) . ?
B2 B9 1.70(3) . ?
B2 B8 1.74(3) . ?
B2 B6 1.78(3) . ?
B2 B3 1.79(3) . ?
B3 B7 1.74(2) . ?
B3 B4 1.76(2) . ?
B3 B8 1.77(2) . ?
B4 B11 1.71(3) . ?
B4 B5 1.72(3) . ?
B4 B7 1.76(3) . ?
B5 B10 1.72(3) . ?
B5 B6 1.72(3) . ?
B5 B11 1.73(3) . ?
B6 B10 1.73(3) . ?
B6 B9 1.76(3) . ?
B7 B12 1.69(3) . ?
B7 B11 1.70(3) . ?
B7 B8 1.76(3) . ?
B8 B12 1.72(3) . ?
B8 B9 1.75(3) . ?
B9 B10 1.70(3) . ?
B9 B12 1.72(3) . ?
B10 B12 1.72(3) . ?
B10 B11 1.79(3) . ?
B11 B12 1.74(3) . ?
B12 O8 1.46(2) . ?
C1 N1 1.432(16) . ?
C1 N2 1.478(15) 2_556 ?
C2 O4 1.23(2) . ?
C2 N4 1.36(2) . ?
C2 N1 1.39(2) . ?
C3 N1 1.448(18) . ?
C3 N2 1.461(17) . ?
C3 C5 1.538(19) . ?
C4 O5 1.255(19) . ?
C4 N2 1.33(2) . ?
C4 N3 1.392(17) . ?
C5 N4 1.434(19) . ?
C5 N3 1.457(19) . ?
C6 N5 1.41(2) . ?
C6 N4 1.433(16) . ?
C7 N6 1.397(19) . ?
C7 N3 1.448(18) . ?
C8 N5 1.43(2) . ?
C8 N6 1.478(18) . ?
C8 C10 1.51(2) . ?
C9 O3 1.24(2) . ?
C9 N5 1.37(3) . ?
C9 N8 1.39(2) . ?
C10 N8 1.42(2) . ?
C10 N7 1.489(19) . ?
C11 O6 1.234(19) . ?
C11 N6 1.37(2) . ?
C11 N7 1.38(2) . ?
C12 N7 1.410(19) . ?
C12 N9 1.455(19) . ?
C13 N10 1.425(18) . ?
C13 N8 1.44(2) . ?
C14 N10 1.430(17) . ?
C14 N9 1.437(18) . ?
C14 C16 1.54(2) . ?
C15 O7 1.273(19) . ?
C15 N12 1.37(2) . ?
C15 N9 1.417(19) . ?
C16 N11 1.438(17) . ?
C16 N12 1.464(16) . ?
C17 O2 1.271(19) . ?
C17 N10 1.35(2) . ?
C17 N11 1.38(2) . ?
C18 N11 1.432(19) . ?
C18 N13 1.477(15) . ?
C19 N13 1.439(19) . ?
C19 N14 1.46(2) 2_556 ?
C19 C19 1.55(3) 2_556 ?
C20 N14 1.401(17) 2_556 ?
C20 N12 1.410(18) . ?
C21 O1 1.234(16) . ?
C21 N13 1.284(17) . ?
C21 N14 1.375(16) . ?
N2 C1 1.478(15) 2_556 ?
N14 C20 1.401(17) 2_556 ?
N14 C19 1.46(2) 2_556 ?

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
B6 B1 B3 110.4(18) . . ?
B6 B1 B4 107.9(14) . . ?
B3 B1 B4 60.4(13) . . ?
B6 B1 B5 59.5(11) . . ?
B3 B1 B5 106.9(14) . . ?
B4 B1 B5 58.3(11) . . ?
B6 B1 B2 61.8(15) . . ?
B3 B1 B2 61.1(13) . . ?
B4 B1 B2 109.3(16) . . ?
B5 B1 B2 108.1(15) . . ?
B9 B2 B8 60.9(12) . . ?
B9 B2 B1 105.4(14) . . ?
B8 B2 B1 106.9(14) . . ?
B9 B2 B6 60.6(14) . . ?
B8 B2 B6 108.5(13) . . ?
B1 B2 B6 56.7(13) . . ?
B9 B2 B3 106.8(14) . . ?
B8 B2 B3 59.9(11) . . ?
B1 B2 B3 58.5(13) . . ?
B6 B2 B3 104.2(14) . . ?
B7 B3 B1 107.7(13) . . ?
B7 B3 B4 60.3(12) . . ?
B1 B3 B4 60.3(13) . . ?
B7 B3 B8 60.1(11) . . ?
B1 B3 B8 107.3(16) . . ?
B4 B3 B8 108.6(13) . . ?
B7 B3 B2 106.9(13) . . ?
B1 B3 B2 60.3(14) . . ?
B4 B3 B2 108.5(16) . . ?
B8 B3 B2 58.7(11) . . ?
B11 B4 B5 60.4(12) . . ?
B11 B4 B7 58.8(13) . . ?
B5 B4 B7 106.5(16) . . ?
B11 B4 B1 108.9(17) . . ?
B5 B4 B1 61.2(13) . . ?
B7 B4 B1 106.2(14) . . ?
B11 B4 B3 107.5(15) . . ?
B5 B4 B3 108.3(15) . . ?
B7 B4 B3 59.2(11) . . ?
B1 B4 B3 59.4(12) . . ?
B10 B5 B6 60.6(13) . . ?
B10 B5 B4 109.5(17) . . ?
B6 B5 B4 108.4(14) . . ?
B10 B5 B11 62.8(13) . . ?
B6 B5 B11 110.8(16) . . ?
B4 B5 B11 59.4(13) . . ?
B10 B5 B1 106.3(14) . . ?
B6 B5 B1 57.9(13) . . ?
B4 B5 B1 60.5(13) . . ?
B11 B5 B1 107.5(15) . . ?
B1 B6 B5 62.6(13) . . ?
B1 B6 B10 109.3(16) . . ?
B5 B6 B10 59.6(11) . . ?
B1 B6 B9 106.8(19) . . ?
B5 B6 B9 106.2(17) . . ?
B10 B6 B9 58.3(14) . . ?
B1 B6 B2 61.5(14) . . ?
B5 B6 B2 110.3(17) . . ?
B10 B6 B2 106.0(18) . . ?
B9 B6 B2 57.5(13) . . ?
B12 B7 B11 61.5(14) . . ?
B12 B7 B3 107.8(15) . . ?
B11 B7 B3 108.8(15) . . ?
B12 B7 B8 59.8(12) . . ?
B11 B7 B8 110.5(16) . . ?
B3 B7 B8 60.7(9) . . ?
B12 B7 B4 107.5(17) . . ?
B11 B7 B4 59.1(12) . . ?
B3 B7 B4 60.5(11) . . ?
B8 B7 B4 109.3(13) . . ?
B12 B8 B2 106.7(15) . . ?
B12 B8 B9 59.5(13) . . ?
B2 B8 B9 58.4(12) . . ?
B12 B8 B7 58.2(12) . . ?
B2 B8 B7 108.4(13) . . ?
B9 B8 B7 105.7(14) . . ?
B12 B8 B3 105.3(13) . . ?
B2 B8 B3 61.4(11) . . ?
B9 B8 B3 106.0(14) . . ?
B7 B8 B3 59.2(11) . . ?
B10 B9 B2 111.2(17) . . ?
B10 B9 B12 60.5(14) . . ?
B2 B9 B12 108.5(18) . . ?
B10 B9 B8 109.6(18) . . ?
B2 B9 B8 60.7(12) . . ?
B12 B9 B8 59.4(13) . . ?
B10 B9 B6 60.1(13) . . ?
B2 B9 B6 61.9(14) . . ?
B12 B9 B6 107.5(17) . . ?
B8 B9 B6 109.4(17) . . ?
B9 B10 B5 109.0(14) . . ?
B9 B10 B12 60.3(14) . . ?
B5 B10 B12 106.5(17) . . ?
B9 B10 B6 61.6(12) . . ?
B5 B10 B6 59.8(12) . . ?
B12 B10 B6 108.5(15) . . ?
B9 B10 B11 107.9(17) . . ?
B5 B10 B11 58.9(12) . . ?
B12 B10 B11 59.1(14) . . ?
B6 B10 B11 107.1(14) . . ?
B7 B11 B4 62.1(12) . . ?
B7 B11 B5 108.9(12) . . ?
B4 B11 B5 60.2(12) . . ?
B7 B11 B12 58.9(13) . . ?
B4 B11 B12 107.8(13) . . ?
B5 B11 B12 105.6(14) . . ?
B7 B11 B10 106.2(14) . . ?
B4 B11 B10 106.6(13) . . ?
B5 B11 B10 58.4(12) . . ?
B12 B11 B10 58.5(13) . . ?
O8 B12 B7 128(2) . . ?
O8 B12 B8 121.8(17) . . ?
B7 B12 B8 62.0(12) . . ?
O8 B12 B9 115(2) . . ?
B7 B12 B9 109.9(16) . . ?
B8 B12 B9 61.1(13) . . ?
O8 B12 B10 114.5(18) . . ?
B7 B12 B10 109.9(17) . . ?
B8 B12 B10 109.9(15) . . ?
B9 B12 B10 59.2(14) . . ?
O8 B12 B11 122.2(16) . . ?
B7 B12 B11 59.6(13) . . ?
B8 B12 B11 110.7(15) . . ?
B9 B12 B11 109.8(17) . . ?
B10 B12 B11 62.4(13) . . ?
N1 C1 N2 114.1(12) . 2_556 ?
O4 C2 N4 125.4(15) . . ?
O4 C2 N1 127.5(17) . . ?
N4 C2 N1 107.1(17) . . ?
N1 C3 N2 114.4(12) . . ?
N1 C3 C5 101.9(12) . . ?
N2 C3 C5 101.3(13) . . ?
O5 C4 N2 128.3(14) . . ?
O5 C4 N3 124.6(16) . . ?
N2 C4 N3 107.1(16) . . ?
N4 C5 N3 114.3(14) . . ?
N4 C5 C3 105.4(13) . . ?
N3 C5 C3 104.6(11) . . ?
N5 C6 N4 112.2(12) . . ?
N6 C7 N3 113.0(14) . . ?
N5 C8 N6 110.4(13) . . ?
N5 C8 C10 105.9(16) . . ?
N6 C8 C10 104.6(15) . . ?
O3 C9 N5 129(2) . . ?
O3 C9 N8 122(3) . . ?
N5 C9 N8 110(2) . . ?
N8 C10 N7 114.5(14) . . ?
N8 C10 C8 104.1(16) . . ?
N7 C10 C8 104.8(13) . . ?
O6 C11 N6 127(2) . . ?
O6 C11 N7 122(2) . . ?
N6 C11 N7 110.2(16) . . ?
N7 C12 N9 113.2(14) . . ?
N10 C13 N8 115.6(12) . . ?
N10 C14 N9 112.9(13) . . ?
N10 C14 C16 103.4(12) . . ?
N9 C14 C16 105.0(11) . . ?
O7 C15 N12 130.7(16) . . ?
O7 C15 N9 121.1(19) . . ?
N12 C15 N9 108.2(15) . . ?
N11 C16 N12 112.6(11) . . ?
N11 C16 C14 104.5(13) . . ?
N12 C16 C14 103.8(13) . . ?
O2 C17 N10 127.4(17) . . ?
O2 C17 N11 123.3(17) . . ?
N10 C17 N11 109.2(17) . . ?
N11 C18 N13 111.9(12) . . ?
N13 C19 N14 114.9(14) . 2_556 ?
N13 C19 C19 102.2(18) . 2_556 ?
N14 C19 C19 103.6(15) 2_556 2_556 ?
N14 C20 N12 115.2(12) 2_556 . ?
O1 C21 N13 127.8(13) . . ?
O1 C21 N14 120.1(14) . . ?
N13 C21 N14 112.0(14) . . ?
C2 N1 C1 122.0(14) . . ?
C2 N1 C3 113.1(13) . . ?
C1 N1 C3 122.2(12) . . ?
C4 N2 C3 115.3(13) . . ?
C4 N2 C1 122.9(13) . 2_556 ?
C3 N2 C1 120.2(13) . 2_556 ?
C4 N3 C7 120.7(15) . . ?
C4 N3 C5 111.5(13) . . ?
C7 N3 C5 126.1(12) . . ?
C2 N4 C6 123.9(15) . . ?
C2 N4 C5 112.3(13) . . ?
C6 N4 C5 122.0(14) . . ?
C9 N5 C6 120.9(18) . . ?
C9 N5 C8 108.7(17) . . ?
C6 N5 C8 125.2(18) . . ?
C11 N6 C7 120.7(16) . . ?
C11 N6 C8 110.5(15) . . ?
C7 N6 C8 128.0(17) . . ?
C11 N7 C12 121.3(16) . . ?
C11 N7 C10 109.3(17) . . ?
C12 N7 C10 125.3(13) . . ?
C9 N8 C10 110.6(19) . . ?
C9 N8 C13 125.5(19) . . ?
C10 N8 C13 123.8(16) . . ?
C15 N9 C14 110.9(15) . . ?
C15 N9 C12 123.4(14) . . ?
C14 N9 C12 124.7(12) . . ?
C17 N10 C13 121.1(14) . . ?
C17 N10 C14 112.3(14) . . ?
C13 N10 C14 123.7(12) . . ?
C17 N11 C18 123.8(15) . . ?
C17 N11 C16 110.5(15) . . ?
C18 N11 C16 123.4(15) . . ?
C15 N12 C20 119.8(13) . . ?
C15 N12 C16 111.8(14) . . ?
C20 N12 C16 126.7(16) . . ?
C21 N13 C19 113.2(12) . . ?
C21 N13 C18 122.4(13) . . ?
C19 N13 C18 123.7(12) . . ?
C21 N14 C20 124.2(14) . 2_556 ?
C21 N14 C19 108.2(12) . 2_556 ?
C20 N14 C19 123.5(12) 2_556 2_556 ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_ww_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1574823'
_audit_update_record             
;
2017-12-16 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CB6_B12H12
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C121 H207 B24 N77 O57'
_chemical_formula_weight         3912.06

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'
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      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                   12.6040(6)
_cell_length_b                   14.9311(6)
_cell_length_c                   26.8894(14)
_cell_angle_alpha                86.075(4)
_cell_angle_beta                 79.443(4)
_cell_angle_gamma                87.306(3)
_cell_volume                     4960.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      21.2

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35213
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.331
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             17249
_reflns_number_gt                10308
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17249
_refine_ls_number_parameters     1367
_refine_ls_number_restraints     1010
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.1593
_refine_ls_wR_factor_ref         0.3731
_refine_ls_wR_factor_gt          0.3507
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_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 0.2482(9) 0.1718(7) 0.1389(5) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.2202 0.1226 0.1159 0.049 Uiso 1 1 d R U . . .
B2 B 0.3264(13) 0.1411(8) 0.1844(6) 0.063(4) Uani 1 1 d . . . . .
H2A H 0.3496 0.0702 0.1918 0.076 Uiso 1 1 d R U . . .
B3 B 0.2940(16) 0.2169(11) 0.2337(6) 0.082(6) Uani 1 1 d . . . . .
H3 H 0.2972 0.1958 0.2735 0.099 Uiso 1 1 d R U . . .
B4 B 0.1959(11) 0.2938(11) 0.2174(7) 0.080(6) Uani 1 1 d . . . . .
H4A H 0.1323 0.3244 0.2454 0.096 Uiso 1 1 d R U . . .
B5 B 0.1691(11) 0.2667(10) 0.1584(7) 0.079(6) Uani 1 1 d . . . . .
H5 H 0.0895 0.2803 0.1476 0.095 Uiso 1 1 d R U . . .
B6 B 0.1934(12) 0.1808(10) 0.2027(6) 0.073(5) Uani 1 1 d . . . . .
H6 H 0.1294 0.1368 0.2226 0.087 Uiso 1 1 d R U . . .
B7 B 0.3852(10) 0.2019(8) 0.1309(5) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.4481 0.1713 0.1025 0.064 Uiso 1 1 d R U . . .
B8 B 0.2882(13) 0.2789(9) 0.1136(5) 0.066(4) Uani 1 1 d . . . . .
H8A H 0.2864 0.2993 0.0737 0.079 Uiso 1 1 d R U . . .
B9 B 0.2572(12) 0.3575(8) 0.1609(6) 0.067(5) Uani 1 1 d . . . . .
H9 H 0.2354 0.4284 0.1526 0.080 Uiso 1 1 d R U . . .
B10 B 0.3312(9) 0.3239(7) 0.2087(4) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.3570 0.3734 0.2321 0.043 Uiso 1 1 d R U . . .
B11 B 0.4130(11) 0.2292(8) 0.1888(6) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.4933 0.2164 0.1990 0.067 Uiso 1 1 d R U . . .
B12 B 0.3892(10) 0.3145(8) 0.1449(5) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.4543 0.3583 0.1260 0.055 Uiso 1 1 d R U . . .
C1 C 1.0620(7) 0.8316(6) 0.0470(3) 0.034(2) Uani 1 1 d . U . . .
C2 C 1.1957(7) 0.7686(6) 0.0906(3) 0.0315(19) Uani 1 1 d . U . . .
H2 H 1.2704 0.7592 0.0732 0.038 Uiso 1 1 calc R U . . .
C3 C 1.1444(7) 0.7720(6) 0.1786(3) 0.0302(19) Uani 1 1 d . U . . .
C4 C 1.1717(7) 0.8669(6) 0.1043(3) 0.0314(19) Uani 1 1 d . U . . .
H4 H 1.2360 0.9029 0.0944 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0473(8) 0.9895(6) 0.0721(3) 0.037(2) Uani 1 1 d . U . . .
H5A H 1.1054 1.0294 0.0729 0.044 Uiso 1 1 calc R U . . .
H5B H 1.0243 1.0006 0.0396 0.044 Uiso 1 1 calc R U . . .
C6 C 1.1157(7) 0.9355(6) 0.1902(3) 0.037(2) Uani 1 1 d . U . . .
H6A H 1.1649 0.9825 0.1757 0.044 Uiso 1 1 calc R U . . .
H6B H 1.1302 0.9178 0.2237 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8529(7) 1.0156(6) 0.1051(3) 0.035(2) Uani 1 1 d . U . . .
C8 C 0.9720(7) 1.0402(6) 0.1601(3) 0.0343(19) Uani 1 1 d . U . . .
H8 H 1.0184 1.0920 0.1557 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9320(7) 0.9614(6) 0.2382(3) 0.0332(19) Uani 1 1 d . U . . .
C10 C 0.8548(7) 1.0655(6) 0.1851(3) 0.035(2) Uani 1 1 d . U . . .
H10 H 0.8456 1.1298 0.1906 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6786(7) 1.0688(6) 0.1529(4) 0.040(2) Uani 1 1 d . U . . .
H11A H 0.6684 1.1283 0.1657 0.048 Uiso 1 1 calc R U . . .
H11B H 0.6608 1.0726 0.1192 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7505(7) 1.0238(6) 0.2733(3) 0.035(2) Uani 1 1 d . U . . .
H12A H 0.7717 1.0024 0.3051 0.042 Uiso 1 1 calc R U . . .
H12B H 0.7323 1.0875 0.2752 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5418(7) 0.9526(6) 0.1671(3) 0.0313(19) Uani 1 1 d . U . . .
C14 C 0.5773(7) 1.0156(6) 0.2394(3) 0.0340(19) Uani 1 1 d . U . . .
H14 H 0.5552 1.0772 0.2482 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6176(8) 0.9058(6) 0.2990(3) 0.037(2) Uani 1 1 d . U . . .
C16 C 0.4820(7) 0.9509(6) 0.2541(3) 0.035(2) Uani 1 1 d . U . . .
H16 H 0.4153 0.9825 0.2694 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3796(7) 0.8665(6) 0.2006(4) 0.037(2) Uani 1 1 d . U . . .
H17A H 0.3171 0.8870 0.2243 0.044 Uiso 1 1 calc R U . . .
H17B H 0.3654 0.8811 0.1666 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4554(8) 0.8154(7) 0.3162(3) 0.040(2) Uani 1 1 d . U . . .
H18A H 0.3816 0.8385 0.3253 0.048 Uiso 1 1 calc R U . . .
H18B H 0.4813 0.7981 0.3474 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4213(6) 0.7181(6) 0.1677(3) 0.0318(19) Uani 1 1 d . U . . .
C20 C 0.3764(7) 0.7227(6) 0.2566(3) 0.035(2) Uani 1 1 d . U . . .
H20 H 0.3024 0.7306 0.2751 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5135(7) 0.6607(6) 0.2979(3) 0.035(2) Uani 1 1 d . U . . .
C22 C 0.4027(7) 0.6229(6) 0.2418(3) 0.035(2) Uani 1 1 d . U . . .
H22 H 0.3392 0.5862 0.2527 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4562(7) 0.5568(7) 0.1546(4) 0.039(2) Uani 1 1 d . U . . .
H23A H 0.4104 0.5073 0.1685 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4392 0.5758 0.1217 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5373(8) 0.5060(7) 0.2703(3) 0.041(2) Uani 1 1 d . U . . .
H24A H 0.4825 0.4625 0.2705 0.049 Uiso 1 1 calc R U . . .
H24B H 0.5652 0.4953 0.3016 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6402(8) 0.5391(8) 0.1061(4) 0.047(2) Uani 1 1 d . U . . .
C26 C 0.6021(8) 0.4586(8) 0.1807(4) 0.049(2) Uani 1 1 d . U . . .
H26 H 0.5546 0.4074 0.1868 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7286(8) 0.4712(7) 0.2338(3) 0.038(2) Uani 1 1 d . U . . .
C28 C 0.7154(8) 0.4326(8) 0.1529(4) 0.047(2) Uani 1 1 d . U . . .
H28 H 0.7210 0.3702 0.1432 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8208(7) 0.4812(7) 0.0669(3) 0.037(2) Uani 1 1 d . U . . .
H29A H 0.8334 0.4171 0.0637 0.045 Uiso 1 1 calc R U . . .
H29B H 0.7982 0.5065 0.0361 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8964(7) 0.4125(6) 0.1830(3) 0.0328(19) Uani 1 1 d . U . . .
H30A H 0.9163 0.4012 0.2161 0.039 Uiso 1 1 calc R U . . .
H30B H 0.9003 0.3555 0.1673 0.039 Uiso 1 1 calc R U . . .
C31 C 0.9623(7) 0.5911(6) 0.0402(3) 0.0328(19) Uani 1 1 d . U . . .
C32 C 1.0009(7) 0.4750(6) 0.0985(3) 0.0323(19) Uani 1 1 d . U . . .
H32 H 1.0220 0.4154 0.0862 0.039 Uiso 1 1 calc R U . . .
C33 C 1.0328(7) 0.5292(6) 0.1734(3) 0.0288(18) Uani 1 1 d . U . . .
C34 C 1.0952(7) 0.5393(6) 0.0861(3) 0.0334(19) Uani 1 1 d . U . . .
H34 H 1.1631 0.5071 0.0731 0.040 Uiso 1 1 calc R U . . .
C35 C 1.1275(7) 0.6798(6) 0.0256(3) 0.037(2) Uani 1 1 d . U . . .
H35A H 1.2028 0.6603 0.0175 0.044 Uiso 1 1 calc R U . . .
H35B H 1.1044 0.7000 -0.0059 0.044 Uiso 1 1 calc R U . . .
C36 C 1.1882(7) 0.6229(6) 0.1446(3) 0.0335(19) Uani 1 1 d . U . . .
H36A H 1.1991 0.6061 0.1788 0.040 Uiso 1 1 calc R U . . .
H36B H 1.2528 0.6041 0.1216 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2313(14) 0.2546(11) 0.4984(6) 0.089(4) Uani 1 1 d . U . . .
C38 C 0.3688(10) 0.3357(12) 0.5201(5) 0.086(4) Uani 1 1 d . U . . .
H38 H 0.4308 0.3078 0.5333 0.103 Uiso 1 1 calc R U . . .
C39 C 0.3737(9) 0.4762(11) 0.4832(4) 0.067(3) Uani 1 1 d . U . . .
C40 C 0.3532(11) 0.4657(10) 0.5760(5) 0.073(3) Uani 1 1 d . U . . .
H40A H 0.3825 0.5252 0.5711 0.088 Uiso 1 1 calc R U . . .
H40B H 0.3982 0.4281 0.5952 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2301(10) 0.2611(10) 0.5909(5) 0.081(4) Uani 1 1 d . U . . .
H41A H 0.1934 0.2048 0.5942 0.098 Uiso 1 1 calc R U . . .
H41B H 0.2909 0.2523 0.6085 0.098 Uiso 1 1 calc R U . . .
C42 C 0.1897(12) 0.5480(13) 0.6112(4) 0.081(4) Uani 1 1 d . U . . .
C43 C 0.1972(9) 0.3980(10) 0.6395(4) 0.069(3) Uani 1 1 d . U . . .
H43 H 0.2436 0.3750 0.6634 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0486(9) 0.3217(9) 0.6250(4) 0.057(3) Uani 1 1 d . U . . .
C45 C 0.0907(9) 0.4441(9) 0.6666(4) 0.064(3) Uani 1 1 d . U . . .
H45 H 0.0868 0.4424 0.7034 0.077 Uiso 1 1 calc R U . . .
C46 C 0.0268(11) 0.6037(10) 0.6678(5) 0.076(4) Uani 1 1 d . U . . .
H46A H 0.0634 0.6601 0.6607 0.091 Uiso 1 1 calc R U . . .
H46B H 0.0142 0.5907 0.7043 0.091 Uiso 1 1 calc R U . . .
C47 C -0.1032(8) 0.3976(8) 0.6801(4) 0.048(2) Uani 1 1 d . U . . .
H47A H -0.1020 0.4057 0.7155 0.057 Uiso 1 1 calc R U . . .
H47B H -0.1377 0.3414 0.6784 0.057 Uiso 1 1 calc R U . . .
C48 C -0.2520(8) 0.4571(7) 0.6374(3) 0.042(2) Uani 1 1 d . U . . .
C49 C -0.1691(9) 0.5608(8) 0.6761(4) 0.054(3) Uani 1 1 d . U . . .
H49 H -0.1800 0.5629 0.7131 0.064 Uiso 1 1 calc R U . . .
C50 C -0.1111(14) 0.6825(10) 0.6212(5) 0.077(4) Uani 1 1 d . U . . .
C51 C -0.2644(10) 0.6076(8) 0.6541(4) 0.061(3) Uani 1 1 d . U . . .
H51 H -0.3191 0.6323 0.6809 0.074 Uiso 1 1 calc R U . . .
C52 C 0.4023(9) 0.4541(9) 0.3921(4) 0.057(3) Uani 1 1 d . U . . .
H52A H 0.4534 0.4128 0.3731 0.069 Uiso 1 1 calc R U . . .
H52B H 0.4358 0.5119 0.3893 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3823(11) 0.3270(11) 0.4608(5) 0.086(4) Uani 1 1 d . U . . .
H53 H 0.4498 0.2949 0.4471 0.103 Uiso 1 1 calc R U . . .
C54 C -0.2704(14) 0.7428(9) 0.5943(6) 0.094(5) Uani 1 1 d . U . . .
H54A H -0.2297 0.7973 0.5890 0.113 Uiso 1 1 calc R U . . .
H54B H -0.3391 0.7563 0.6158 0.113 Uiso 1 1 calc R U . . .
C55 C 0.7010(11) 0.7462(11) 0.1917(5) 0.087(4) Uani 1 1 d . U . . .
H55 H 0.6530 0.7425 0.2225 0.104 Uiso 1 1 calc R U . . .
C56 C 0.8742(18) 0.7519(16) 0.1473(8) 0.153(8) Uani 1 1 d . U . . .
H56A H 0.8520 0.7172 0.1225 0.184 Uiso 1 1 calc R U . . .
H56B H 0.9450 0.7314 0.1524 0.184 Uiso 1 1 calc R U . . .
H56C H 0.8756 0.8141 0.1357 0.184 Uiso 1 1 calc R U . . .
C57 C 0.8429(13) 0.7246(10) 0.2431(5) 0.094(5) Uani 1 1 d . U . . .
H57A H 0.8883 0.7728 0.2466 0.113 Uiso 1 1 calc R U . . .
H57B H 0.8845 0.6689 0.2421 0.113 Uiso 1 1 calc R U . . .
H57C H 0.7843 0.7214 0.2715 0.113 Uiso 1 1 calc R U . . .
C58 C 0.7424(10) 0.8051(9) 0.0311(5) 0.068(3) Uani 1 1 d . U . . .
H58A H 0.7760 0.7483 0.0216 0.082 Uiso 1 1 calc R U . . .
H58B H 0.7792 0.8299 0.0549 0.082 Uiso 1 1 calc R U . . .
H58C H 0.7461 0.8455 0.0015 0.082 Uiso 1 1 calc R U . . .
C59 C 0.5494(11) 0.8196(10) 0.0220(5) 0.076(4) Uani 1 1 d . U . . .
H59A H 0.5734 0.7954 -0.0105 0.091 Uiso 1 1 calc R U . . .
H59B H 0.5452 0.8840 0.0180 0.091 Uiso 1 1 calc R U . . .
H59C H 0.4794 0.7977 0.0365 0.091 Uiso 1 1 calc R U . . .
C60 C 0.0828(12) 0.4553(12) 0.4916(7) 0.097(4) Uani 1 1 d . U . . .
C61 C 0.088(2) 0.6197(15) 0.4898(11) 0.084(6) Uani 0.5 1 d D U P . .
N1 N 1.1378(6) 0.8590(5) 0.1590(3) 0.0340(16) Uani 1 1 d . U . . .
N2 N 1.0873(6) 0.8976(5) 0.0765(3) 0.0321(16) Uani 1 1 d . U . . .
N3 N 1.1187(6) 0.7552(5) 0.0576(3) 0.0322(16) Uani 1 1 d . U . . .
N4 N 1.1754(6) 0.7196(5) 0.1390(3) 0.0313(16) Uani 1 1 d . U . . .
N5 N 1.0977(6) 0.5746(5) 0.1348(2) 0.0302(16) Uani 1 1 d . U . . .
N6 N 1.0642(6) 0.6028(5) 0.0482(3) 0.0324(16) Uani 1 1 d . U . . .
N7 N 0.9199(6) 0.5205(5) 0.0718(3) 0.0332(16) Uani 1 1 d . U . . .
N8 N 0.9732(6) 0.4720(5) 0.1523(3) 0.0327(16) Uani 1 1 d . U . . .
N9 N 0.7863(6) 0.4486(5) 0.1893(3) 0.0368(17) Uani 1 1 d . U . . .
N10 N 0.7349(6) 0.4959(5) 0.1095(3) 0.0400(18) Uani 1 1 d . U . . .
N11 N 0.5668(6) 0.5253(5) 0.1481(3) 0.0386(18) Uani 1 1 d . U . . .
N12 N 0.6238(6) 0.4911(6) 0.2284(3) 0.0421(19) Uani 1 1 d . U . . .
N13 N 0.4311(6) 0.6301(5) 0.1875(3) 0.0352(17) Uani 1 1 d . U . . .
N14 N 0.4878(6) 0.5938(5) 0.2697(3) 0.0363(17) Uani 1 1 d . U . . .
N15 N 0.3915(6) 0.7710(5) 0.2079(3) 0.0357(17) Uani 1 1 d . U . . .
N16 N 0.4550(6) 0.7360(5) 0.2881(3) 0.0363(17) Uani 1 1 d . U . . .
N17 N 0.4719(6) 0.9153(5) 0.2071(3) 0.0341(16) Uani 1 1 d . U . . .
N18 N 0.5197(6) 0.8856(5) 0.2899(3) 0.0386(18) Uani 1 1 d . U . . .
N19 N 0.6062(6) 1.0088(5) 0.1854(3) 0.0363(17) Uani 1 1 d . U . . .
N20 N 0.6568(6) 0.9781(5) 0.2676(3) 0.0353(17) Uani 1 1 d . U . . .
N21 N 0.7912(6) 1.0398(5) 0.1496(3) 0.0346(17) Uani 1 1 d . U . . .
N22 N 0.8409(6) 1.0115(5) 0.2326(3) 0.0348(17) Uani 1 1 d . U . . .
N23 N 0.9588(6) 1.0090(5) 0.1118(3) 0.0355(17) Uani 1 1 d . U . . .
N24 N 1.0051(6) 0.9721(5) 0.1949(3) 0.0327(16) Uani 1 1 d . U . . .
N25 N 0.3835(8) 0.4225(8) 0.4438(4) 0.071(3) Uani 1 1 d . U . . .
N26 N 0.2908(10) 0.2816(8) 0.4542(4) 0.080(3) Uani 1 1 d . U . . .
N27 N -0.3058(7) 0.5359(6) 0.6313(3) 0.047(2) Uani 1 1 d . U . . .
N28 N -0.2142(11) 0.6777(7) 0.6198(4) 0.074(3) Uani 1 1 d . U . . .
N29 N -0.1686(7) 0.4709(6) 0.6609(3) 0.0426(19) Uani 1 1 d . U . . .
N30 N -0.0771(9) 0.6132(7) 0.6508(4) 0.066(3) Uani 1 1 d . U . . .
N31 N 0.0077(7) 0.3906(7) 0.6529(3) 0.049(2) Uani 1 1 d . U . . .
N32 N 0.0941(8) 0.5351(8) 0.6444(3) 0.070(3) Uani 1 1 d . U . . .
N33 N 0.1582(7) 0.3274(8) 0.6149(4) 0.065(3) Uani 1 1 d . U . . .
N34 N 0.2467(8) 0.4715(10) 0.6049(3) 0.076(3) Uani 1 1 d . U . . .
N35 N 0.2710(9) 0.2831(9) 0.5374(4) 0.083(3) Uani 1 1 d . U . . .
N36 N 0.3589(7) 0.4301(9) 0.5278(4) 0.071(3) Uani 1 1 d . U . . .
N37 N 0.7987(7) 0.7412(8) 0.1947(4) 0.062(3) Uani 1 1 d . U . . .
N38 N 0.6251(7) 0.7920(6) 0.0551(3) 0.052(2) Uani 1 1 d . U . . .
H38A H 0.6162 0.7341 0.0643 0.063 Uiso 1 1 d R U . . .
H38B H 0.6097 0.8225 0.0829 0.063 Uiso 1 1 d R U . . .
N39 N 0.0210(16) 0.5399(14) 0.4995(9) 0.073(5) Uani 0.5 1 d D U P . .
O1 O 1.0015(5) 0.8424(4) 0.0174(2) 0.0408(15) Uani 1 1 d . U . . .
O2 O 0.8214(5) 1.0005(4) 0.0664(2) 0.0412(16) Uani 1 1 d . U . . .
O3 O 0.9184(5) 0.6342(4) 0.0091(2) 0.0420(16) Uani 1 1 d . U . . .
O4 O 0.5452(5) 0.9403(4) 0.1219(2) 0.0390(15) Uani 1 1 d . U . . .
O5 O 0.6290(6) 0.5977(5) 0.0700(3) 0.060(2) Uani 1 1 d . U . . .
O6 O 0.4328(5) 0.7419(5) 0.1234(2) 0.0415(16) Uani 1 1 d . U . . .
O7 O 0.5781(5) 0.6511(5) 0.3270(2) 0.0430(16) Uani 1 1 d . U . . .
O8 O 0.7619(6) 0.4827(6) 0.2724(3) 0.057(2) Uani 1 1 d . U . . .
O9 O 0.6672(6) 0.8644(5) 0.3297(3) 0.0499(18) Uani 1 1 d . U . . .
O10 O 1.0281(5) 0.5360(4) 0.2187(2) 0.0341(14) Uani 1 1 d . U . . .
O11 O 1.1279(5) 0.7480(4) 0.2234(2) 0.0365(15) Uani 1 1 d . U . . .
O12 O 0.9439(5) 0.9157(5) 0.2762(2) 0.0440(16) Uani 1 1 d . U . . .
O13 O -0.0493(10) 0.7410(7) 0.5984(4) 0.106(4) Uani 1 1 d . U . . .
O14 O 0.2172(9) 0.6233(8) 0.5907(4) 0.109(4) Uani 1 1 d . U . . .
O15 O 0.3774(6) 0.5602(8) 0.4787(3) 0.074(3) Uani 1 1 d . U . . .
O16 O -0.2770(5) 0.3854(5) 0.6257(3) 0.0474(17) Uani 1 1 d . U . . .
O17 O 0.1508(9) 0.2063(7) 0.5032(4) 0.093(3) Uani 1 1 d . U . . .
O18 O -0.0061(6) 0.2637(6) 0.6122(3) 0.064(2) Uani 1 1 d . U . . .
O19 O 0.6598(8) 0.7552(8) 0.1539(4) 0.095(3) Uani 1 1 d . U . . .
O20 O 0.1252(19) 0.5374(17) 0.4766(10) 0.120(6) Uani 0.5 1 d D U P . .
O1W O 0.3846(6) 0.9987(5) 0.0676(3) 0.0571(19) Uani 1 1 d . U . . .
O2W O 0.3103(7) 0.9042(6) 0.9917(3) 0.067(2) Uani 1 1 d . U . . .
O3W O 0.3505(9) 0.7474(7) 0.9430(4) 0.100(3) Uani 1 1 d . U . . .
O4W O 0.8174(11) 0.2465(7) 0.1143(5) 0.041(3) Uani 0.5 1 d . U P . .
O5W O 0.9111(10) 0.2202(8) 0.2623(5) 0.039(3) Uani 0.5 1 d . U P . .
O6W O 0.1659(10) 0.8592(9) 0.3139(5) 0.045(3) Uani 0.5 1 d . U P . .
O7W O 0.0000 0.0000 0.5000 0.052(5) Uani 0.5 2 d S U P . .
O8W O 0.7078(12) 0.2572(9) 0.2351(6) 0.061(4) Uani 0.5 1 d . U P . .
O9W O 0.0968(17) 0.0439(14) 0.6234(7) 0.023(5) Uani 0.25 1 d . U P . .
O10W O 0.4786(16) 0.7248(13) 0.6963(8) 0.090(6) Uani 0.5 1 d . U P . .
O11W O 0.937(2) 0.1361(17) 0.3513(10) 0.046(7) Uani 0.25 1 d . U P . .
O12W O 0.351(2) 0.745(2) 0.4455(11) 0.058(8) Uani 0.25 1 d . U P . .
O13W O 0.790(2) 0.2020(16) 0.5936(9) 0.037(6) Uani 0.25 1 d . U P . .
O14W O 0.363(3) 0.547(3) 0.0338(14) 0.080(9) Uani 0.25 1 d . U P . .
O15W O 0.5000 0.5000 0.0000 0.110(9) Uani 0.5 2 d S U P . .
O16W O 0.016(3) 0.898(2) 0.4471(11) 0.059(8) Uani 0.25 1 d . U P . .
O18W O 0.0683(12) 0.7509(10) 0.4859(6) 0.059(4) Uani 0.5 1 d . U P . .
O19W O 0.184(3) 0.039(2) 0.3189(12) 0.065(9) Uani 0.25 1 d . U P . .
O20W O 0.491(3) 0.098(2) 0.3499(12) 0.069(9) Uani 0.25 1 d . U P . .
O17W O 1.0164(11) 0.2080(7) 0.0755(4) 0.035(3) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B2 1.733(18) . ?
B1 B6 1.741(18) . ?
B1 B5 1.748(16) . ?
B1 B8 1.753(17) . ?
B1 B7 1.777(16) . ?
B1 H1 1.1003 . ?
B2 B7 1.71(2) . ?
B2 B6 1.75(2) . ?
B2 B11 1.772(18) . ?
B2 B3 1.78(2) . ?
B2 H2A 1.0998 . ?
B3 B10 1.742(17) . ?
B3 B4 1.74(3) . ?
B3 B11 1.75(2) . ?
B3 B6 1.76(2) . ?
B3 H3 1.1006 . ?
B4 B10 1.755(16) . ?
B4 B5 1.76(2) . ?
B4 B6 1.762(19) . ?
B4 B9 1.80(2) . ?
B4 H4A 1.1001 . ?
B5 B6 1.75(2) . ?
B5 B8 1.75(2) . ?
B5 B9 1.804(18) . ?
B5 H5 1.1002 . ?
B6 H6 1.1000 . ?
B7 B11 1.736(18) . ?
B7 B8 1.74(2) . ?
B7 B12 1.753(16) . ?
B7 H7 1.0999 . ?
B8 B9 1.767(19) . ?
B8 B12 1.769(17) . ?
B8 H8A 1.0999 . ?
B9 B12 1.743(19) . ?
B9 B10 1.756(16) . ?
B9 H9 1.1000 . ?
B10 B12 1.750(15) . ?
B10 B11 1.764(15) . ?
B10 H10A 1.1000 . ?
B11 B12 1.731(18) . ?
B11 H11 1.1002 . ?
B12 H12 1.1002 . ?
C1 O1 1.198(10) . ?
C1 N3 1.358(11) . ?
C1 N2 1.389(11) . ?
C2 N4 1.435(10) . ?
C2 N3 1.458(11) . ?
C2 C4 1.539(12) . ?
C2 H2 0.9800 . ?
C3 O11 1.217(10) . ?
C3 N4 1.353(11) . ?
C3 N1 1.371(11) . ?
C4 N2 1.450(10) . ?
C4 N1 1.454(11) . ?
C4 H4 0.9800 . ?
C5 N23 1.432(11) . ?
C5 N2 1.443(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.449(11) . ?
C6 N24 1.460(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.219(10) . ?
C7 N21 1.363(12) . ?
C7 N23 1.378(11) . ?
C8 N24 1.434(11) . ?
C8 N23 1.448(11) . ?
C8 C10 1.547(12) . ?
C8 H8 0.9800 . ?
C9 O12 1.220(10) . ?
C9 N24 1.349(11) . ?
C9 N22 1.367(11) . ?
C10 N21 1.435(11) . ?
C10 N22 1.449(11) . ?
C10 H10 0.9800 . ?
C11 N19 1.441(11) . ?
C11 N21 1.453(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N20 1.429(11) . ?
C12 N22 1.444(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O4 1.234(10) . ?
C13 N17 1.363(11) . ?
C13 N19 1.370(11) . ?
C14 N20 1.436(11) . ?
C14 N19 1.439(11) . ?
C14 C16 1.554(12) . ?
C14 H14 0.9800 . ?
C15 O9 1.241(11) . ?
C15 N18 1.353(12) . ?
C15 N20 1.376(11) . ?
C16 N17 1.433(11) . ?
C16 N18 1.449(11) . ?
C16 H16 0.9800 . ?
C17 N15 1.431(12) . ?
C17 N17 1.445(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N18 1.423(11) . ?
C18 N16 1.449(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O6 1.205(10) . ?
C19 N15 1.368(11) . ?
C19 N13 1.392(12) . ?
C20 N15 1.438(11) . ?
C20 N16 1.445(11) . ?
C20 C22 1.574(13) . ?
C20 H20 0.9800 . ?
C21 O7 1.226(11) . ?
C21 N16 1.352(12) . ?
C21 N14 1.379(12) . ?
C22 N13 1.437(11) . ?
C22 N14 1.452(11) . ?
C22 H22 0.9800 . ?
C23 N11 1.434(11) . ?
C23 N13 1.440(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N14 1.426(12) . ?
C24 N12 1.439(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O5 1.284(12) . ?
C25 N11 1.335(12) . ?
C25 N10 1.346(12) . ?
C26 N11 1.393(13) . ?
C26 N12 1.477(12) . ?
C26 C28 1.532(14) . ?
C26 H26 0.9800 . ?
C27 O8 1.215(11) . ?
C27 N9 1.336(11) . ?
C27 N12 1.370(12) . ?
C28 N10 1.442(13) . ?
C28 N9 1.480(12) . ?
C28 H28 0.9800 . ?
C29 N7 1.435(11) . ?
C29 N10 1.445(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N8 1.448(11) . ?
C30 N9 1.450(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O3 1.218(10) . ?
C31 N6 1.360(11) . ?
C31 N7 1.372(11) . ?
C32 N8 1.421(11) . ?
C32 N7 1.468(11) . ?
C32 C34 1.537(12) . ?
C32 H32 0.9800 . ?
C33 O10 1.221(9) . ?
C33 N5 1.360(11) . ?
C33 N8 1.378(11) . ?
C34 N6 1.440(11) . ?
C34 N5 1.450(10) . ?
C34 H34 0.9800 . ?
C35 N3 1.452(11) . ?
C35 N6 1.462(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N4 1.446(11) . ?
C36 N5 1.450(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O17 1.255(19) . ?
C37 N26 1.332(16) . ?
C37 N35 1.34(2) . ?
C38 N36 1.436(19) . ?
C38 N35 1.478(17) . ?
C38 C53 1.586(19) . ?
C38 H38 0.9800 . ?
C39 O15 1.254(16) . ?
C39 N36 1.329(14) . ?
C39 N25 1.355(18) . ?
C40 N36 1.421(16) . ?
C40 N34 1.423(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N33 1.417(16) . ?
C41 N35 1.457(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O14 1.253(18) . ?
C42 N34 1.325(19) . ?
C42 N32 1.375(15) . ?
C43 N33 1.433(17) . ?
C43 N34 1.474(15) . ?
C43 C45 1.560(17) . ?
C43 H43 0.9800 . ?
C44 O18 1.236(14) . ?
C44 N31 1.342(15) . ?
C44 N33 1.364(14) . ?
C45 N32 1.446(16) . ?
C45 N31 1.459(13) . ?
C45 H45 0.9800 . ?
C46 N32 1.405(17) . ?
C46 N30 1.463(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N31 1.457(12) . ?
C47 N29 1.461(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O16 1.208(12) . ?
C48 N27 1.345(13) . ?
C48 N29 1.353(12) . ?
C49 N29 1.430(13) . ?
C49 N30 1.465(13) . ?
C49 C51 1.551(17) . ?
C49 H49 0.9800 . ?
C50 O13 1.248(15) . ?
C50 N28 1.313(18) . ?
C50 N30 1.363(18) . ?
C51 N27 1.434(14) . ?
C51 N28 1.436(14) . ?
C51 H51 0.9800 . ?
C52 N25 1.418(13) . ?
C52 N27 1.466(13) 2_566 ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 N26 1.409(19) . ?
C53 N25 1.467(17) . ?
C53 H53 0.9800 . ?
C54 N28 1.392(18) . ?
C54 N26 1.449(19) 2_566 ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 O19 1.220(15) . ?
C55 N37 1.247(16) . ?
C55 H55 0.9300 . ?
C56 N37 1.45(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 N37 1.508(17) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 N38 1.517(14) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N38 1.447(14) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 N39 1.29(2) 2_566 ?
C60 O20 1.37(3) . ?
C60 N39 1.46(3) . ?
C61 O20 1.342(18) . ?
C61 N39 1.475(18) . ?
N26 C54 1.450(19) 2_566 ?
N27 C52 1.466(14) 2_566 ?
N38 H38A 0.8901 . ?
N38 H38B 0.8891 . ?
N39 C60 1.29(2) 2_566 ?
N39 N39 1.32(4) 2_566 ?
N39 O20 1.34(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 B1 B6 60.3(9) . . ?
B2 B1 B5 107.8(9) . . ?
B6 B1 B5 60.1(9) . . ?
B2 B1 B8 106.4(8) . . ?
B6 B1 B8 107.6(9) . . ?
B5 B1 B8 60.0(9) . . ?
B2 B1 B7 58.5(8) . . ?
B6 B1 B7 106.6(9) . . ?
B5 B1 B7 106.9(8) . . ?
B8 B1 B7 59.1(8) . . ?
B2 B1 H1 122.5 . . ?
B6 B1 H1 122.1 . . ?
B5 B1 H1 121.7 . . ?
B8 B1 H1 122.1 . . ?
B7 B1 H1 123.0 . . ?
B7 B2 B1 62.0(8) . . ?
B7 B2 B6 109.2(10) . . ?
B1 B2 B6 60.1(8) . . ?
B7 B2 B11 59.7(8) . . ?
B1 B2 B11 109.6(9) . . ?
B6 B2 B11 108.0(9) . . ?
B7 B2 B3 107.2(9) . . ?
B1 B2 B3 108.2(10) . . ?
B6 B2 B3 60.0(9) . . ?
B11 B2 B3 59.2(8) . . ?
B7 B2 H2A 121.6 . . ?
B1 B2 H2A 120.5 . . ?
B6 B2 H2A 121.1 . . ?
B11 B2 H2A 121.9 . . ?
B3 B2 H2A 122.2 . . ?
B10 B3 B4 60.5(8) . . ?
B10 B3 B11 60.6(7) . . ?
B4 B3 B11 108.9(10) . . ?
B10 B3 B6 108.7(11) . . ?
B4 B3 B6 60.4(9) . . ?
B11 B3 B6 108.0(10) . . ?
B10 B3 B2 108.4(10) . . ?
B4 B3 B2 107.6(11) . . ?
B11 B3 B2 60.2(9) . . ?
B6 B3 B2 59.0(8) . . ?
B10 B3 H3 121.0 . . ?
B4 B3 H3 121.9 . . ?
B11 B3 H3 120.7 . . ?
B6 B3 H3 122.2 . . ?
B2 B3 H3 121.9 . . ?
B3 B4 B10 59.7(8) . . ?
B3 B4 B5 107.6(10) . . ?
B10 B4 B5 107.9(10) . . ?
B3 B4 B6 60.4(9) . . ?
B10 B4 B6 108.1(10) . . ?
B5 B4 B6 59.5(9) . . ?
B3 B4 B9 107.1(9) . . ?
B10 B4 B9 59.1(7) . . ?
B5 B4 B9 60.9(9) . . ?
B6 B4 B9 108.1(10) . . ?
B3 B4 H4A 123.4 . . ?
B10 B4 H4A 122.3 . . ?
B5 B4 H4A 120.6 . . ?
B6 B4 H4A 122.0 . . ?
B9 B4 H4A 120.8 . . ?
B1 B5 B6 59.8(8) . . ?
B1 B5 B8 60.1(8) . . ?
B6 B5 B8 107.4(10) . . ?
B1 B5 B4 108.7(11) . . ?
B6 B5 B4 60.4(10) . . ?
B8 B5 B4 108.0(9) . . ?
B1 B5 B9 108.7(9) . . ?
B6 B5 B9 108.8(10) . . ?
B8 B5 B9 59.6(8) . . ?
B4 B5 B9 60.8(8) . . ?
B1 B5 H5 121.1 . . ?
B6 B5 H5 122.9 . . ?
B8 B5 H5 121.0 . . ?
B4 B5 H5 122.1 . . ?
B9 B5 H5 120.6 . . ?
B1 B6 B2 59.6(8) . . ?
B1 B6 B5 60.2(8) . . ?
B2 B6 B5 107.4(10) . . ?
B1 B6 B3 108.7(10) . . ?
B2 B6 B3 61.0(9) . . ?
B5 B6 B3 107.3(9) . . ?
B1 B6 B4 108.8(10) . . ?
B2 B6 B4 108.3(9) . . ?
B5 B6 B4 60.2(9) . . ?
B3 B6 B4 59.3(9) . . ?
B1 B6 H6 121.7 . . ?
B2 B6 H6 122.0 . . ?
B5 B6 H6 122.2 . . ?
B3 B6 H6 121.3 . . ?
B4 B6 H6 121.0 . . ?
B2 B7 B11 61.8(8) . . ?
B2 B7 B8 107.7(10) . . ?
B11 B7 B8 108.4(8) . . ?
B2 B7 B12 109.0(9) . . ?
B11 B7 B12 59.5(7) . . ?
B8 B7 B12 60.8(7) . . ?
B2 B7 B1 59.5(7) . . ?
B11 B7 B1 109.2(9) . . ?
B8 B7 B1 59.8(7) . . ?
B12 B7 B1 108.8(8) . . ?
B2 B7 H7 121.1 . . ?
B11 B7 H7 120.9 . . ?
B8 B7 H7 121.9 . . ?
B12 B7 H7 121.4 . . ?
B1 B7 H7 121.4 . . ?
B7 B8 B5 108.3(10) . . ?
B7 B8 B1 61.1(7) . . ?
B5 B8 B1 59.8(8) . . ?
B7 B8 B9 108.2(9) . . ?
B5 B8 B9 61.7(8) . . ?
B1 B8 B9 110.1(10) . . ?
B7 B8 B12 59.9(7) . . ?
B5 B8 B12 108.1(10) . . ?
B1 B8 B12 109.2(9) . . ?
B9 B8 B12 59.1(7) . . ?
B7 B8 H8A 121.6 . . ?
B5 B8 H8A 121.5 . . ?
B1 B8 H8A 120.6 . . ?
B9 B8 H8A 120.7 . . ?
B12 B8 H8A 121.8 . . ?
B12 B9 B10 60.0(7) . . ?
B12 B9 B8 60.5(8) . . ?
B10 B9 B8 107.4(8) . . ?
B12 B9 B5 106.9(8) . . ?
B10 B9 B5 105.9(10) . . ?
B8 B9 B5 58.7(8) . . ?
B12 B9 B4 106.6(9) . . ?
B10 B9 B4 59.1(8) . . ?
B8 B9 B4 105.3(9) . . ?
B5 B9 B4 58.3(9) . . ?
B12 B9 H9 122.1 . . ?
B10 B9 H9 121.9 . . ?
B8 B9 H9 123.1 . . ?
B5 B9 H9 123.3 . . ?
B4 B9 H9 122.9 . . ?
B3 B10 B12 107.3(9) . . ?
B3 B10 B4 59.8(9) . . ?
B12 B10 B4 108.4(8) . . ?
B3 B10 B9 109.3(9) . . ?
B12 B10 B9 59.6(8) . . ?
B4 B10 B9 61.8(9) . . ?
B3 B10 B11 60.0(9) . . ?
B12 B10 B11 59.0(7) . . ?
B4 B10 B11 107.9(9) . . ?
B9 B10 B11 107.7(8) . . ?
B3 B10 H10A 121.5 . . ?
B12 B10 H10A 122.5 . . ?
B4 B10 H10A 121.1 . . ?
B9 B10 H10A 120.9 . . ?
B11 B10 H10A 122.2 . . ?
B12 B11 B7 60.8(7) . . ?
B12 B11 B3 107.6(10) . . ?
B7 B11 B3 107.4(10) . . ?
B12 B11 B10 60.1(6) . . ?
B7 B11 B10 108.2(8) . . ?
B3 B11 B10 59.4(8) . . ?
B12 B11 B2 107.4(9) . . ?
B7 B11 B2 58.5(8) . . ?
B3 B11 B2 60.7(8) . . ?
B10 B11 B2 107.7(9) . . ?
B12 B11 H11 121.7 . . ?
B7 B11 H11 122.0 . . ?
B3 B11 H11 121.8 . . ?
B10 B11 H11 121.8 . . ?
B2 B11 H11 122.2 . . ?
B11 B12 B9 109.8(9) . . ?
B11 B12 B10 60.9(7) . . ?
B9 B12 B10 60.4(7) . . ?
B11 B12 B7 59.8(7) . . ?
B9 B12 B7 108.8(8) . . ?
B10 B12 B7 108.1(8) . . ?
B11 B12 B8 107.5(9) . . ?
B9 B12 B8 60.4(8) . . ?
B10 B12 B8 107.6(9) . . ?
B7 B12 B8 59.3(7) . . ?
B11 B12 H12 121.0 . . ?
B9 B12 H12 120.5 . . ?
B10 B12 H12 121.3 . . ?
B7 B12 H12 122.1 . . ?
B8 B12 H12 122.7 . . ?
O1 C1 N3 127.4(9) . . ?
O1 C1 N2 124.8(9) . . ?
N3 C1 N2 107.8(7) . . ?
N4 C2 N3 115.1(7) . . ?
N4 C2 C4 103.1(7) . . ?
N3 C2 C4 102.9(7) . . ?
N4 C2 H2 111.7 . . ?
N3 C2 H2 111.7 . . ?
C4 C2 H2 111.7 . . ?
O11 C3 N4 127.1(8) . . ?
O11 C3 N1 125.6(8) . . ?
N4 C3 N1 107.3(7) . . ?
N2 C4 N1 114.7(7) . . ?
N2 C4 C2 104.1(7) . . ?
N1 C4 C2 103.1(7) . . ?
N2 C4 H4 111.5 . . ?
N1 C4 H4 111.5 . . ?
C2 C4 H4 111.5 . . ?
N23 C5 N2 112.2(7) . . ?
N23 C5 H5A 109.2 . . ?
N2 C5 H5A 109.2 . . ?
N23 C5 H5B 109.2 . . ?
N2 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N1 C6 N24 113.9(7) . . ?
N1 C6 H6A 108.8 . . ?
N24 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
N24 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 N21 127.1(9) . . ?
O2 C7 N23 125.4(9) . . ?
N21 C7 N23 107.5(8) . . ?
N24 C8 N23 115.1(7) . . ?
N24 C8 C10 103.5(7) . . ?
N23 C8 C10 102.8(7) . . ?
N24 C8 H8 111.6 . . ?
N23 C8 H8 111.6 . . ?
C10 C8 H8 111.6 . . ?
O12 C9 N24 126.7(9) . . ?
O12 C9 N22 124.9(9) . . ?
N24 C9 N22 108.4(7) . . ?
N21 C10 N22 114.9(7) . . ?
N21 C10 C8 103.7(7) . . ?
N22 C10 C8 102.7(7) . . ?
N21 C10 H10 111.6 . . ?
N22 C10 H10 111.6 . . ?
C8 C10 H10 111.6 . . ?
N19 C11 N21 112.7(7) . . ?
N19 C11 H11A 109.1 . . ?
N21 C11 H11A 109.1 . . ?
N19 C11 H11B 109.1 . . ?
N21 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N20 C12 N22 113.4(7) . . ?
N20 C12 H12A 108.9 . . ?
N22 C12 H12A 108.9 . . ?
N20 C12 H12B 108.9 . . ?
N22 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O4 C13 N17 126.5(8) . . ?
O4 C13 N19 125.3(8) . . ?
N17 C13 N19 108.2(7) . . ?
N20 C14 N19 114.5(7) . . ?
N20 C14 C16 103.9(7) . . ?
N19 C14 C16 102.5(7) . . ?
N20 C14 H14 111.7 . . ?
N19 C14 H14 111.7 . . ?
C16 C14 H14 111.7 . . ?
O9 C15 N18 125.8(9) . . ?
O9 C15 N20 124.4(9) . . ?
N18 C15 N20 109.8(8) . . ?
N17 C16 N18 114.2(7) . . ?
N17 C16 C14 104.0(7) . . ?
N18 C16 C14 103.3(7) . . ?
N17 C16 H16 111.6 . . ?
N18 C16 H16 111.6 . . ?
C14 C16 H16 111.6 . . ?
N15 C17 N17 114.7(7) . . ?
N15 C17 H17A 108.6 . . ?
N17 C17 H17A 108.6 . . ?
N15 C17 H17B 108.6 . . ?
N17 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N18 C18 N16 114.9(7) . . ?
N18 C18 H18A 108.5 . . ?
N16 C18 H18A 108.5 . . ?
N18 C18 H18B 108.5 . . ?
N16 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O6 C19 N15 126.9(9) . . ?
O6 C19 N13 125.8(9) . . ?
N15 C19 N13 107.3(7) . . ?
N15 C20 N16 116.5(7) . . ?
N15 C20 C22 102.0(7) . . ?
N16 C20 C22 102.3(7) . . ?
N15 C20 H20 111.7 . . ?
N16 C20 H20 111.7 . . ?
C22 C20 H20 111.7 . . ?
O7 C21 N16 127.1(9) . . ?
O7 C21 N14 124.4(9) . . ?
N16 C21 N14 108.4(8) . . ?
N13 C22 N14 117.0(7) . . ?
N13 C22 C20 104.1(7) . . ?
N14 C22 C20 103.3(7) . . ?
N13 C22 H22 110.7 . . ?
N14 C22 H22 110.7 . . ?
C20 C22 H22 110.7 . . ?
N11 C23 N13 113.9(7) . . ?
N11 C23 H23A 108.8 . . ?
N13 C23 H23A 108.8 . . ?
N11 C23 H23B 108.8 . . ?
N13 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N14 C24 N12 114.6(8) . . ?
N14 C24 H24A 108.6 . . ?
N12 C24 H24A 108.6 . . ?
N14 C24 H24B 108.6 . . ?
N12 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
O5 C25 N11 124.4(10) . . ?
O5 C25 N10 122.8(9) . . ?
N11 C25 N10 111.9(9) . . ?
N11 C26 N12 114.4(9) . . ?
N11 C26 C28 103.2(8) . . ?
N12 C26 C28 102.5(8) . . ?
N11 C26 H26 112.0 . . ?
N12 C26 H26 112.0 . . ?
C28 C26 H26 112.0 . . ?
O8 C27 N9 127.4(9) . . ?
O8 C27 N12 122.7(9) . . ?
N9 C27 N12 109.4(8) . . ?
N10 C28 N9 110.8(8) . . ?
N10 C28 C26 104.7(8) . . ?
N9 C28 C26 103.9(8) . . ?
N10 C28 H28 112.3 . . ?
N9 C28 H28 112.3 . . ?
C26 C28 H28 112.3 . . ?
N7 C29 N10 112.8(7) . . ?
N7 C29 H29A 109.0 . . ?
N10 C29 H29A 109.0 . . ?
N7 C29 H29B 109.0 . . ?
N10 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N8 C30 N9 113.0(7) . . ?
N8 C30 H30A 109.0 . . ?
N9 C30 H30A 109.0 . . ?
N8 C30 H30B 109.0 . . ?
N9 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O3 C31 N6 125.4(9) . . ?
O3 C31 N7 126.2(9) . . ?
N6 C31 N7 108.3(7) . . ?
N8 C32 N7 114.9(7) . . ?
N8 C32 C34 103.9(7) . . ?
N7 C32 C34 102.5(7) . . ?
N8 C32 H32 111.6 . . ?
N7 C32 H32 111.6 . . ?
C34 C32 H32 111.6 . . ?
O10 C33 N5 127.0(8) . . ?
O10 C33 N8 125.4(8) . . ?
N5 C33 N8 107.6(7) . . ?
N6 C34 N5 115.8(7) . . ?
N6 C34 C32 104.0(7) . . ?
N5 C34 C32 102.8(7) . . ?
N6 C34 H34 111.2 . . ?
N5 C34 H34 111.2 . . ?
C32 C34 H34 111.2 . . ?
N3 C35 N6 114.5(7) . . ?
N3 C35 H35A 108.6 . . ?
N6 C35 H35A 108.6 . . ?
N3 C35 H35B 108.6 . . ?
N6 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
N4 C36 N5 114.5(7) . . ?
N4 C36 H36A 108.6 . . ?
N5 C36 H36A 108.6 . . ?
N4 C36 H36B 108.6 . . ?
N5 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O17 C37 N26 124.7(18) . . ?
O17 C37 N35 124.2(14) . . ?
N26 C37 N35 111.1(16) . . ?
N36 C38 N35 116.8(11) . . ?
N36 C38 C53 106.2(10) . . ?
N35 C38 C53 99.6(13) . . ?
N36 C38 H38 111.2 . . ?
N35 C38 H38 111.2 . . ?
C53 C38 H38 111.2 . . ?
O15 C39 N36 122.9(14) . . ?
O15 C39 N25 124.4(11) . . ?
N36 C39 N25 112.6(14) . . ?
N36 C40 N34 113.9(11) . . ?
N36 C40 H40A 108.8 . . ?
N34 C40 H40A 108.8 . . ?
N36 C40 H40B 108.8 . . ?
N34 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N33 C41 N35 114.1(10) . . ?
N33 C41 H41A 108.7 . . ?
N35 C41 H41A 108.7 . . ?
N33 C41 H41B 108.7 . . ?
N35 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
O14 C42 N34 126.0(13) . . ?
O14 C42 N32 123.0(18) . . ?
N34 C42 N32 111.0(13) . . ?
N33 C43 N34 114.6(9) . . ?
N33 C43 C45 102.5(9) . . ?
N34 C43 C45 102.2(11) . . ?
N33 C43 H43 112.2 . . ?
N34 C43 H43 112.2 . . ?
C45 C43 H43 112.2 . . ?
O18 C44 N31 124.5(11) . . ?
O18 C44 N33 127.7(13) . . ?
N31 C44 N33 107.9(11) . . ?
N32 C45 N31 114.3(9) . . ?
N32 C45 C43 104.1(9) . . ?
N31 C45 C43 102.5(10) . . ?
N32 C45 H45 111.8 . . ?
N31 C45 H45 111.8 . . ?
C43 C45 H45 111.8 . . ?
N32 C46 N30 112.7(10) . . ?
N32 C46 H46A 109.1 . . ?
N30 C46 H46A 109.1 . . ?
N32 C46 H46B 109.1 . . ?
N30 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
N31 C47 N29 114.6(8) . . ?
N31 C47 H47A 108.6 . . ?
N29 C47 H47A 108.6 . . ?
N31 C47 H47B 108.6 . . ?
N29 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
O16 C48 N27 125.5(10) . . ?
O16 C48 N29 125.7(10) . . ?
N27 C48 N29 108.7(9) . . ?
N29 C49 N30 114.9(9) . . ?
N29 C49 C51 103.2(9) . . ?
N30 C49 C51 102.4(9) . . ?
N29 C49 H49 111.9 . . ?
N30 C49 H49 111.9 . . ?
C51 C49 H49 111.9 . . ?
O13 C50 N28 126.2(16) . . ?
O13 C50 N30 122.7(16) . . ?
N28 C50 N30 111.1(12) . . ?
N27 C51 N28 116.0(9) . . ?
N27 C51 C49 102.7(9) . . ?
N28 C51 C49 103.7(10) . . ?
N27 C51 H51 111.3 . . ?
N28 C51 H51 111.3 . . ?
C49 C51 H51 111.3 . . ?
N25 C52 N27 115.0(9) . 2_566 ?
N25 C52 H52A 108.5 . . ?
N27 C52 H52A 108.5 2_566 . ?
N25 C52 H52B 108.5 . . ?
N27 C52 H52B 108.5 2_566 . ?
H52A C52 H52B 107.5 . . ?
N26 C53 N25 115.2(11) . . ?
N26 C53 C38 105.1(11) . . ?
N25 C53 C38 99.6(12) . . ?
N26 C53 H53 112.0 . . ?
N25 C53 H53 112.0 . . ?
C38 C53 H53 112.0 . . ?
N28 C54 N26 115.0(11) . 2_566 ?
N28 C54 H54A 108.5 . . ?
N26 C54 H54A 108.5 2_566 . ?
N28 C54 H54B 108.5 . . ?
N26 C54 H54B 108.5 2_566 . ?
H54A C54 H54B 107.5 . . ?
O19 C55 N37 128.7(13) . . ?
O19 C55 H55 115.6 . . ?
N37 C55 H55 115.6 . . ?
N37 C56 H56A 109.5 . . ?
N37 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N37 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N37 C57 H57A 109.5 . . ?
N37 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N37 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N38 C58 H58A 109.5 . . ?
N38 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N38 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N38 C59 H59A 109.5 . . ?
N38 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N38 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N39 C60 O20 111.5(19) 2_566 . ?
N39 C60 N39 57.2(15) 2_566 . ?
O20 C60 N39 56.7(14) . . ?
O20 C61 N39 56.8(15) . . ?
C3 N1 C6 123.4(7) . . ?
C3 N1 C4 112.4(7) . . ?
C6 N1 C4 123.5(7) . . ?
C1 N2 C5 122.6(7) . . ?
C1 N2 C4 111.7(7) . . ?
C5 N2 C4 124.8(7) . . ?
C1 N3 C35 120.9(7) . . ?
C1 N3 C2 113.0(7) . . ?
C35 N3 C2 122.8(7) . . ?
C3 N4 C2 113.9(7) . . ?
C3 N4 C36 123.4(7) . . ?
C2 N4 C36 122.7(7) . . ?
C33 N5 C34 112.0(7) . . ?
C33 N5 C36 120.3(7) . . ?
C34 N5 C36 122.8(7) . . ?
C31 N6 C34 112.6(7) . . ?
C31 N6 C35 122.6(7) . . ?
C34 N6 C35 124.3(7) . . ?
C31 N7 C29 122.1(7) . . ?
C31 N7 C32 111.6(7) . . ?
C29 N7 C32 123.8(7) . . ?
C33 N8 C32 112.6(7) . . ?
C33 N8 C30 122.1(7) . . ?
C32 N8 C30 125.3(7) . . ?
C27 N9 C30 123.8(7) . . ?
C27 N9 C28 111.2(7) . . ?
C30 N9 C28 121.5(7) . . ?
C25 N10 C28 107.1(8) . . ?
C25 N10 C29 124.4(8) . . ?
C28 N10 C29 121.9(8) . . ?
C25 N11 C26 111.4(8) . . ?
C25 N11 C23 125.1(8) . . ?
C26 N11 C23 121.8(8) . . ?
C27 N12 C24 123.6(8) . . ?
C27 N12 C26 111.0(8) . . ?
C24 N12 C26 120.9(8) . . ?
C19 N13 C22 112.2(7) . . ?
C19 N13 C23 121.1(7) . . ?
C22 N13 C23 126.4(8) . . ?
C21 N14 C24 122.7(8) . . ?
C21 N14 C22 112.0(8) . . ?
C24 N14 C22 125.3(8) . . ?
C19 N15 C17 121.4(7) . . ?
C19 N15 C20 114.4(8) . . ?
C17 N15 C20 124.2(8) . . ?
C21 N16 C20 113.7(8) . . ?
C21 N16 C18 121.6(8) . . ?
C20 N16 C18 123.3(8) . . ?
C13 N17 C16 112.3(7) . . ?
C13 N17 C17 122.3(7) . . ?
C16 N17 C17 123.1(7) . . ?
C15 N18 C18 124.7(8) . . ?
C15 N18 C16 111.6(7) . . ?
C18 N18 C16 123.4(8) . . ?
C13 N19 C14 112.8(7) . . ?
C13 N19 C11 122.6(8) . . ?
C14 N19 C11 123.3(7) . . ?
C15 N20 C12 122.9(8) . . ?
C15 N20 C14 111.1(7) . . ?
C12 N20 C14 123.8(7) . . ?
C7 N21 C10 112.6(7) . . ?
C7 N21 C11 121.7(7) . . ?
C10 N21 C11 121.8(8) . . ?
C9 N22 C12 123.5(7) . . ?
C9 N22 C10 112.1(7) . . ?
C12 N22 C10 123.2(7) . . ?
C7 N23 C5 123.2(8) . . ?
C7 N23 C8 112.4(7) . . ?
C5 N23 C8 123.5(7) . . ?
C9 N24 C8 112.7(7) . . ?
C9 N24 C6 122.4(7) . . ?
C8 N24 C6 123.1(7) . . ?
C39 N25 C52 124.2(11) . . ?
C39 N25 C53 111.9(10) . . ?
C52 N25 C53 123.7(11) . . ?
C37 N26 C53 111.8(14) . . ?
C37 N26 C54 123.4(16) . 2_566 ?
C53 N26 C54 124.4(11) . 2_566 ?
C48 N27 C51 112.8(9) . . ?
C48 N27 C52 123.7(9) . 2_566 ?
C51 N27 C52 123.3(10) . 2_566 ?
C50 N28 C54 122.7(13) . . ?
C50 N28 C51 112.2(12) . . ?
C54 N28 C51 124.2(13) . . ?
C48 N29 C49 112.3(9) . . ?
C48 N29 C47 123.0(9) . . ?
C49 N29 C47 122.9(8) . . ?
C50 N30 C46 126.8(11) . . ?
C50 N30 C49 110.2(12) . . ?
C46 N30 C49 120.9(10) . . ?
C44 N31 C47 124.3(9) . . ?
C44 N31 C45 113.1(10) . . ?
C47 N31 C45 120.1(9) . . ?
C42 N32 C46 125.2(13) . . ?
C42 N32 C45 110.4(13) . . ?
C46 N32 C45 120.7(10) . . ?
C44 N33 C41 124.3(13) . . ?
C44 N33 C43 113.8(11) . . ?
C41 N33 C43 120.8(11) . . ?
C42 N34 C40 123.4(12) . . ?
C42 N34 C43 111.8(11) . . ?
C40 N34 C43 123.6(13) . . ?
C37 N35 C41 125.8(13) . . ?
C37 N35 C38 112.0(12) . . ?
C41 N35 C38 122.0(13) . . ?
C39 N36 C40 126.5(14) . . ?
C39 N36 C38 109.4(12) . . ?
C40 N36 C38 123.2(11) . . ?
C55 N37 C56 116.2(13) . . ?
C55 N37 C57 125.3(11) . . ?
C56 N37 C57 118.5(13) . . ?
C59 N38 C58 114.0(9) . . ?
C59 N38 H38A 108.0 . . ?
C58 N38 H38A 108.8 . . ?
C59 N38 H38B 109.3 . . ?
C58 N38 H38B 108.8 . . ?
H38A N38 H38B 107.8 . . ?
C60 N39 N39 68.0(17) 2_566 2_566 ?
C60 N39 O20 164(3) 2_566 . ?
N39 N39 O20 111(3) 2_566 . ?
C60 N39 C60 122.8(15) 2_566 . ?
N39 N39 C60 54.8(17) 2_566 . ?
O20 N39 C60 58.1(15) . . ?
C60 N39 C61 123(2) 2_566 . ?
N39 N39 C61 167(3) 2_566 . ?
O20 N39 C61 56.6(10) . . ?
C60 N39 C61 113.6(18) . . ?
C61 O20 N39 66.6(13) . . ?
C61 O20 C60 130(2) . . ?
N39 O20 C60 65.1(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B6 B1 B2 B7 -137.3(9) . . . . ?
B5 B1 B2 B7 -99.2(10) . . . . ?
B8 B1 B2 B7 -36.1(9) . . . . ?
B5 B1 B2 B6 38.1(9) . . . . ?
B8 B1 B2 B6 101.2(10) . . . . ?
B7 B1 B2 B6 137.3(9) . . . . ?
B6 B1 B2 B11 -99.9(10) . . . . ?
B5 B1 B2 B11 -61.8(13) . . . . ?
B8 B1 B2 B11 1.3(13) . . . . ?
B7 B1 B2 B11 37.4(9) . . . . ?
B6 B1 B2 B3 -37.1(9) . . . . ?
B5 B1 B2 B3 1.0(13) . . . . ?
B8 B1 B2 B3 64.1(12) . . . . ?
B7 B1 B2 B3 100.3(10) . . . . ?
B7 B2 B3 B10 1.3(15) . . . . ?
B1 B2 B3 B10 -64.2(14) . . . . ?
B6 B2 B3 B10 -101.3(13) . . . . ?
B11 B2 B3 B10 38.2(9) . . . . ?
B7 B2 B3 B4 65.3(13) . . . . ?
B1 B2 B3 B4 -0.2(13) . . . . ?
B6 B2 B3 B4 -37.3(10) . . . . ?
B11 B2 B3 B4 102.2(10) . . . . ?
B7 B2 B3 B11 -36.9(10) . . . . ?
B1 B2 B3 B11 -102.4(10) . . . . ?
B6 B2 B3 B11 -139.5(11) . . . . ?
B7 B2 B3 B6 102.6(11) . . . . ?
B1 B2 B3 B6 37.1(10) . . . . ?
B11 B2 B3 B6 139.5(11) . . . . ?
B11 B3 B4 B10 -37.8(8) . . . . ?
B6 B3 B4 B10 -138.3(10) . . . . ?
B2 B3 B4 B10 -101.5(10) . . . . ?
B10 B3 B4 B5 100.9(11) . . . . ?
B11 B3 B4 B5 63.0(13) . . . . ?
B6 B3 B4 B5 -37.4(10) . . . . ?
B2 B3 B4 B5 -0.7(14) . . . . ?
B10 B3 B4 B6 138.3(10) . . . . ?
B11 B3 B4 B6 100.5(11) . . . . ?
B2 B3 B4 B6 36.7(10) . . . . ?
B10 B3 B4 B9 36.8(8) . . . . ?
B11 B3 B4 B9 -1.0(12) . . . . ?
B6 B3 B4 B9 -101.5(10) . . . . ?
B2 B3 B4 B9 -64.8(11) . . . . ?
B2 B1 B5 B6 -38.2(9) . . . . ?
B8 B1 B5 B6 -137.2(9) . . . . ?
B7 B1 B5 B6 -99.8(10) . . . . ?
B2 B1 B5 B8 99.0(10) . . . . ?
B6 B1 B5 B8 137.2(9) . . . . ?
B7 B1 B5 B8 37.5(9) . . . . ?
B2 B1 B5 B4 -1.5(14) . . . . ?
B6 B1 B5 B4 36.8(10) . . . . ?
B8 B1 B5 B4 -100.5(11) . . . . ?
B7 B1 B5 B4 -63.0(13) . . . . ?
B2 B1 B5 B9 63.1(14) . . . . ?
B6 B1 B5 B9 101.4(12) . . . . ?
B8 B1 B5 B9 -35.9(10) . . . . ?
B7 B1 B5 B9 1.6(15) . . . . ?
B3 B4 B5 B1 1.3(14) . . . . ?
B10 B4 B5 B1 64.4(14) . . . . ?
B6 B4 B5 B1 -36.5(9) . . . . ?
B9 B4 B5 B1 101.4(11) . . . . ?
B3 B4 B5 B6 37.8(10) . . . . ?
B10 B4 B5 B6 100.9(12) . . . . ?
B9 B4 B5 B6 137.9(10) . . . . ?
B3 B4 B5 B8 -62.4(14) . . . . ?
B10 B4 B5 B8 0.7(15) . . . . ?
B6 B4 B5 B8 -100.2(11) . . . . ?
B9 B4 B5 B8 37.7(10) . . . . ?
B3 B4 B5 B9 -100.1(10) . . . . ?
B10 B4 B5 B9 -37.0(9) . . . . ?
B6 B4 B5 B9 -137.9(10) . . . . ?
B5 B1 B6 B2 -137.3(9) . . . . ?
B8 B1 B6 B2 -99.2(10) . . . . ?
B7 B1 B6 B2 -37.1(8) . . . . ?
B2 B1 B6 B5 137.3(9) . . . . ?
B8 B1 B6 B5 38.1(9) . . . . ?
B7 B1 B6 B5 100.3(9) . . . . ?
B2 B1 B6 B3 37.7(10) . . . . ?
B5 B1 B6 B3 -99.7(11) . . . . ?
B8 B1 B6 B3 -61.6(14) . . . . ?
B7 B1 B6 B3 0.6(13) . . . . ?
B2 B1 B6 B4 100.6(11) . . . . ?
B5 B1 B6 B4 -36.7(10) . . . . ?
B8 B1 B6 B4 1.4(14) . . . . ?
B7 B1 B6 B4 63.6(13) . . . . ?
B7 B2 B6 B1 39.3(8) . . . . ?
B11 B2 B6 B1 102.7(10) . . . . ?
B3 B2 B6 B1 138.6(10) . . . . ?
B7 B2 B6 B5 1.3(12) . . . . ?
B1 B2 B6 B5 -38.0(8) . . . . ?
B11 B2 B6 B5 64.7(12) . . . . ?
B3 B2 B6 B5 100.6(10) . . . . ?
B7 B2 B6 B3 -99.2(10) . . . . ?
B1 B2 B6 B3 -138.6(10) . . . . ?
B11 B2 B6 B3 -35.9(10) . . . . ?
B7 B2 B6 B4 -62.2(14) . . . . ?
B1 B2 B6 B4 -101.6(12) . . . . ?
B11 B2 B6 B4 1.1(15) . . . . ?
B3 B2 B6 B4 37.0(11) . . . . ?
B8 B5 B6 B1 -38.1(8) . . . . ?
B4 B5 B6 B1 -139.3(9) . . . . ?
B9 B5 B6 B1 -101.1(11) . . . . ?
B1 B5 B6 B2 37.8(8) . . . . ?
B8 B5 B6 B2 -0.3(12) . . . . ?
B4 B5 B6 B2 -101.5(10) . . . . ?
B9 B5 B6 B2 -63.3(12) . . . . ?
B1 B5 B6 B3 102.1(11) . . . . ?
B8 B5 B6 B3 63.9(13) . . . . ?
B4 B5 B6 B3 -37.2(10) . . . . ?
B9 B5 B6 B3 0.9(15) . . . . ?
B1 B5 B6 B4 139.3(9) . . . . ?
B8 B5 B6 B4 101.2(9) . . . . ?
B9 B5 B6 B4 38.2(9) . . . . ?
B10 B3 B6 B1 63.6(14) . . . . ?
B4 B3 B6 B1 101.3(12) . . . . ?
B11 B3 B6 B1 -0.7(15) . . . . ?
B2 B3 B6 B1 -37.0(9) . . . . ?
B10 B3 B6 B2 100.6(12) . . . . ?
B4 B3 B6 B2 138.3(11) . . . . ?
B11 B3 B6 B2 36.4(10) . . . . ?
B10 B3 B6 B5 -0.1(15) . . . . ?
B4 B3 B6 B5 37.6(11) . . . . ?
B11 B3 B6 B5 -64.3(14) . . . . ?
B2 B3 B6 B5 -100.7(11) . . . . ?
B10 B3 B6 B4 -37.7(10) . . . . ?
B11 B3 B6 B4 -101.9(11) . . . . ?
B2 B3 B6 B4 -138.3(11) . . . . ?
B3 B4 B6 B1 -101.1(12) . . . . ?
B10 B4 B6 B1 -63.8(15) . . . . ?
B5 B4 B6 B1 36.7(10) . . . . ?
B9 B4 B6 B1 -1.3(15) . . . . ?
B3 B4 B6 B2 -37.8(11) . . . . ?
B10 B4 B6 B2 -0.6(16) . . . . ?
B5 B4 B6 B2 100.0(12) . . . . ?
B9 B4 B6 B2 62.0(15) . . . . ?
B3 B4 B6 B5 -137.8(11) . . . . ?
B10 B4 B6 B5 -100.6(12) . . . . ?
B9 B4 B6 B5 -38.0(10) . . . . ?
B10 B4 B6 B3 37.2(10) . . . . ?
B5 B4 B6 B3 137.8(11) . . . . ?
B9 B4 B6 B3 99.8(11) . . . . ?
B1 B2 B7 B11 138.5(9) . . . . ?
B6 B2 B7 B11 100.1(10) . . . . ?
B3 B2 B7 B11 36.6(10) . . . . ?
B1 B2 B7 B8 36.7(8) . . . . ?
B6 B2 B7 B8 -1.8(12) . . . . ?
B11 B2 B7 B8 -101.8(9) . . . . ?
B3 B2 B7 B8 -65.2(13) . . . . ?
B1 B2 B7 B12 101.1(9) . . . . ?
B6 B2 B7 B12 62.6(12) . . . . ?
B11 B2 B7 B12 -37.4(9) . . . . ?
B3 B2 B7 B12 -0.8(14) . . . . ?
B6 B2 B7 B1 -38.5(8) . . . . ?
B11 B2 B7 B1 -138.5(9) . . . . ?
B3 B2 B7 B1 -101.9(11) . . . . ?
B6 B1 B7 B2 37.9(9) . . . . ?
B5 B1 B7 B2 100.9(11) . . . . ?
B8 B1 B7 B2 138.8(9) . . . . ?
B2 B1 B7 B11 -38.2(9) . . . . ?
B6 B1 B7 B11 -0.3(12) . . . . ?
B5 B1 B7 B11 62.7(12) . . . . ?
B8 B1 B7 B11 100.6(10) . . . . ?
B2 B1 B7 B8 -138.8(9) . . . . ?
B6 B1 B7 B8 -100.9(10) . . . . ?
B5 B1 B7 B8 -37.9(10) . . . . ?
B2 B1 B7 B12 -101.5(10) . . . . ?
B6 B1 B7 B12 -63.5(12) . . . . ?
B5 B1 B7 B12 -0.5(13) . . . . ?
B8 B1 B7 B12 37.3(9) . . . . ?
B2 B7 B8 B5 1.6(12) . . . . ?
B11 B7 B8 B5 -63.8(11) . . . . ?
B12 B7 B8 B5 -100.7(10) . . . . ?
B1 B7 B8 B5 38.1(8) . . . . ?
B2 B7 B8 B1 -36.6(8) . . . . ?
B11 B7 B8 B1 -102.0(10) . . . . ?
B12 B7 B8 B1 -138.9(9) . . . . ?
B2 B7 B8 B9 66.9(12) . . . . ?
B11 B7 B8 B9 1.5(14) . . . . ?
B12 B7 B8 B9 -35.4(9) . . . . ?
B1 B7 B8 B9 103.5(11) . . . . ?
B2 B7 B8 B12 102.3(9) . . . . ?
B11 B7 B8 B12 36.9(9) . . . . ?
B1 B7 B8 B12 138.9(9) . . . . ?
B1 B5 B8 B7 -38.7(8) . . . . ?
B6 B5 B8 B7 -0.8(12) . . . . ?
B4 B5 B8 B7 62.9(13) . . . . ?
B9 B5 B8 B7 101.2(9) . . . . ?
B6 B5 B8 B1 37.9(8) . . . . ?
B4 B5 B8 B1 101.7(12) . . . . ?
B9 B5 B8 B1 139.9(10) . . . . ?
B1 B5 B8 B9 -139.9(10) . . . . ?
B6 B5 B8 B9 -102.0(10) . . . . ?
B4 B5 B8 B9 -38.3(10) . . . . ?
B1 B5 B8 B12 -102.1(10) . . . . ?
B6 B5 B8 B12 -64.2(11) . . . . ?
B4 B5 B8 B12 -0.5(14) . . . . ?
B9 B5 B8 B12 37.8(9) . . . . ?
B2 B1 B8 B7 35.8(9) . . . . ?
B6 B1 B8 B7 99.2(10) . . . . ?
B5 B1 B8 B7 137.3(10) . . . . ?
B2 B1 B8 B5 -101.5(10) . . . . ?
B6 B1 B8 B5 -38.1(10) . . . . ?
B7 B1 B8 B5 -137.3(10) . . . . ?
B2 B1 B8 B9 -64.4(12) . . . . ?
B6 B1 B8 B9 -1.0(13) . . . . ?
B5 B1 B8 B9 37.1(10) . . . . ?
B7 B1 B8 B9 -100.2(10) . . . . ?
B2 B1 B8 B12 -1.2(13) . . . . ?
B6 B1 B8 B12 62.1(13) . . . . ?
B5 B1 B8 B12 100.2(11) . . . . ?
B7 B1 B8 B12 -37.1(9) . . . . ?
B7 B8 B9 B12 35.7(9) . . . . ?
B5 B8 B9 B12 137.2(10) . . . . ?
B1 B8 B9 B12 100.8(11) . . . . ?
B7 B8 B9 B10 -3.1(14) . . . . ?
B5 B8 B9 B10 98.3(11) . . . . ?
B1 B8 B9 B10 62.0(13) . . . . ?
B12 B8 B9 B10 -38.9(8) . . . . ?
B7 B8 B9 B5 -101.4(11) . . . . ?
B1 B8 B9 B5 -36.4(10) . . . . ?
B12 B8 B9 B5 -137.2(10) . . . . ?
B7 B8 B9 B4 -64.9(12) . . . . ?
B5 B8 B9 B4 36.5(10) . . . . ?
B1 B8 B9 B4 0.2(13) . . . . ?
B12 B8 B9 B4 -100.6(10) . . . . ?
B1 B5 B9 B12 -2.1(15) . . . . ?
B6 B5 B9 B12 61.4(14) . . . . ?
B8 B5 B9 B12 -38.2(10) . . . . ?
B4 B5 B9 B12 99.4(11) . . . . ?
B1 B5 B9 B10 -64.9(14) . . . . ?
B6 B5 B9 B10 -1.4(14) . . . . ?
B8 B5 B9 B10 -101.0(10) . . . . ?
B4 B5 B9 B10 36.5(9) . . . . ?
B1 B5 B9 B8 36.1(10) . . . . ?
B6 B5 B9 B8 99.6(11) . . . . ?
B4 B5 B9 B8 137.6(11) . . . . ?
B1 B5 B9 B4 -101.5(13) . . . . ?
B6 B5 B9 B4 -38.0(11) . . . . ?
B8 B5 B9 B4 -137.6(11) . . . . ?
B3 B4 B9 B12 1.1(11) . . . . ?
B10 B4 B9 B12 38.2(8) . . . . ?
B5 B4 B9 B12 -99.9(9) . . . . ?
B6 B4 B9 B12 -62.5(12) . . . . ?
B3 B4 B9 B10 -37.0(8) . . . . ?
B5 B4 B9 B10 -138.1(9) . . . . ?
B6 B4 B9 B10 -100.7(11) . . . . ?
B3 B4 B9 B8 64.3(11) . . . . ?
B10 B4 B9 B8 101.4(9) . . . . ?
B5 B4 B9 B8 -36.7(9) . . . . ?
B6 B4 B9 B8 0.7(14) . . . . ?
B3 B4 B9 B5 101.1(10) . . . . ?
B10 B4 B9 B5 138.1(9) . . . . ?
B6 B4 B9 B5 37.4(10) . . . . ?
B4 B3 B10 B12 -101.6(10) . . . . ?
B11 B3 B10 B12 36.7(9) . . . . ?
B6 B3 B10 B12 -64.0(13) . . . . ?
B2 B3 B10 B12 -1.4(14) . . . . ?
B11 B3 B10 B4 138.3(10) . . . . ?
B6 B3 B10 B4 37.6(10) . . . . ?
B2 B3 B10 B4 100.2(12) . . . . ?
B4 B3 B10 B9 -38.5(10) . . . . ?
B11 B3 B10 B9 99.8(10) . . . . ?
B6 B3 B10 B9 -0.9(15) . . . . ?
B2 B3 B10 B9 61.7(14) . . . . ?
B4 B3 B10 B11 -138.3(10) . . . . ?
B6 B3 B10 B11 -100.6(12) . . . . ?
B2 B3 B10 B11 -38.0(10) . . . . ?
B5 B4 B10 B3 -100.4(12) . . . . ?
B6 B4 B10 B3 -37.5(11) . . . . ?
B9 B4 B10 B3 -138.2(10) . . . . ?
B3 B4 B10 B12 99.7(10) . . . . ?
B5 B4 B10 B12 -0.6(14) . . . . ?
B6 B4 B10 B12 62.2(14) . . . . ?
B9 B4 B10 B12 -38.5(8) . . . . ?
B3 B4 B10 B9 138.2(10) . . . . ?
B5 B4 B10 B9 37.8(10) . . . . ?
B6 B4 B10 B9 100.7(12) . . . . ?
B3 B4 B10 B11 37.3(10) . . . . ?
B5 B4 B10 B11 -63.1(13) . . . . ?
B6 B4 B10 B11 -0.2(15) . . . . ?
B9 B4 B10 B11 -100.9(9) . . . . ?
B12 B9 B10 B3 -99.2(10) . . . . ?
B8 B9 B10 B3 -60.1(13) . . . . ?
B5 B9 B10 B3 1.4(13) . . . . ?
B4 B9 B10 B3 37.6(10) . . . . ?
B8 B9 B10 B12 39.1(9) . . . . ?
B5 B9 B10 B12 100.6(9) . . . . ?
B4 B9 B10 B12 136.8(8) . . . . ?
B12 B9 B10 B4 -136.8(8) . . . . ?
B8 B9 B10 B4 -97.7(10) . . . . ?
B5 B9 B10 B4 -36.2(9) . . . . ?
B12 B9 B10 B11 -35.6(8) . . . . ?
B8 B9 B10 B11 3.5(13) . . . . ?
B5 B9 B10 B11 65.0(12) . . . . ?
B4 B9 B10 B11 101.2(9) . . . . ?
B2 B7 B11 B12 -138.2(10) . . . . ?
B8 B7 B11 B12 -37.5(9) . . . . ?
B1 B7 B11 B12 -101.0(9) . . . . ?
B2 B7 B11 B3 -37.3(10) . . . . ?
B8 B7 B11 B3 63.3(12) . . . . ?
B12 B7 B11 B3 100.8(10) . . . . ?
B1 B7 B11 B3 -0.2(12) . . . . ?
B2 B7 B11 B10 -100.0(10) . . . . ?
B8 B7 B11 B10 0.7(13) . . . . ?
B12 B7 B11 B10 38.1(8) . . . . ?
B1 B7 B11 B10 -62.8(11) . . . . ?
B8 B7 B11 B2 100.7(10) . . . . ?
B12 B7 B11 B2 138.2(10) . . . . ?
B1 B7 B11 B2 37.2(8) . . . . ?
B10 B3 B11 B12 -37.2(8) . . . . ?
B4 B3 B11 B12 0.5(13) . . . . ?
B6 B3 B11 B12 64.6(13) . . . . ?
B2 B3 B11 B12 100.4(10) . . . . ?
B10 B3 B11 B7 -101.3(9) . . . . ?
B4 B3 B11 B7 -63.5(12) . . . . ?
B6 B3 B11 B7 0.5(14) . . . . ?
B2 B3 B11 B7 36.4(9) . . . . ?
B4 B3 B11 B10 37.8(9) . . . . ?
B6 B3 B11 B10 101.8(12) . . . . ?
B2 B3 B11 B10 137.6(10) . . . . ?
B10 B3 B11 B2 -137.6(10) . . . . ?
B4 B3 B11 B2 -99.9(11) . . . . ?
B6 B3 B11 B2 -35.9(10) . . . . ?
B3 B10 B11 B12 138.3(10) . . . . ?
B4 B10 B11 B12 101.1(10) . . . . ?
B9 B10 B11 B12 35.8(9) . . . . ?
B3 B10 B11 B7 99.9(11) . . . . ?
B12 B10 B11 B7 -38.4(8) . . . . ?
B4 B10 B11 B7 62.7(12) . . . . ?
B9 B10 B11 B7 -2.6(12) . . . . ?
B12 B10 B11 B3 -138.3(10) . . . . ?
B4 B10 B11 B3 -37.2(10) . . . . ?
B9 B10 B11 B3 -102.5(10) . . . . ?
B3 B10 B11 B2 38.1(10) . . . . ?
B12 B10 B11 B2 -100.3(10) . . . . ?
B4 B10 B11 B2 0.9(13) . . . . ?
B9 B10 B11 B2 -64.4(12) . . . . ?
B7 B2 B11 B12 37.6(9) . . . . ?
B1 B2 B11 B12 -0.8(13) . . . . ?
B6 B2 B11 B12 -64.6(13) . . . . ?
B3 B2 B11 B12 -100.8(11) . . . . ?
B1 B2 B11 B7 -38.4(9) . . . . ?
B6 B2 B11 B7 -102.2(11) . . . . ?
B3 B2 B11 B7 -138.4(11) . . . . ?
B7 B2 B11 B3 138.4(11) . . . . ?
B1 B2 B11 B3 100.0(12) . . . . ?
B6 B2 B11 B3 36.2(11) . . . . ?
B7 B2 B11 B10 100.9(10) . . . . ?
B1 B2 B11 B10 62.6(12) . . . . ?
B6 B2 B11 B10 -1.2(13) . . . . ?
B3 B2 B11 B10 -37.5(10) . . . . ?
B7 B11 B12 B9 100.7(9) . . . . ?
B3 B11 B12 B9 0.2(12) . . . . ?
B10 B11 B12 B9 -36.7(8) . . . . ?
B2 B11 B12 B9 64.1(11) . . . . ?
B7 B11 B12 B10 137.4(9) . . . . ?
B3 B11 B12 B10 36.9(8) . . . . ?
B2 B11 B12 B10 100.8(10) . . . . ?
B3 B11 B12 B7 -100.5(10) . . . . ?
B10 B11 B12 B7 -137.4(9) . . . . ?
B2 B11 B12 B7 -36.6(9) . . . . ?
B7 B11 B12 B8 36.6(9) . . . . ?
B3 B11 B12 B8 -63.9(12) . . . . ?
B10 B11 B12 B8 -100.8(10) . . . . ?
B2 B11 B12 B8 0.0(13) . . . . ?
B10 B9 B12 B11 36.9(8) . . . . ?
B8 B9 B12 B11 -99.4(10) . . . . ?
B5 B9 B12 B11 -62.0(12) . . . . ?
B4 B9 B12 B11 -0.8(11) . . . . ?
B8 B9 B12 B10 -136.3(9) . . . . ?
B5 B9 B12 B10 -98.9(11) . . . . ?
B4 B9 B12 B10 -37.7(8) . . . . ?
B10 B9 B12 B7 100.6(9) . . . . ?
B8 B9 B12 B7 -35.6(9) . . . . ?
B5 B9 B12 B7 1.7(14) . . . . ?
B4 B9 B12 B7 62.9(11) . . . . ?
B10 B9 B12 B8 136.3(9) . . . . ?
B5 B9 B12 B8 37.4(10) . . . . ?
B4 B9 B12 B8 98.5(9) . . . . ?
B3 B10 B12 B11 -37.1(10) . . . . ?
B4 B10 B12 B11 -100.2(10) . . . . ?
B9 B10 B12 B11 -139.7(9) . . . . ?
B3 B10 B12 B9 102.6(10) . . . . ?
B4 B10 B12 B9 39.5(9) . . . . ?
B11 B10 B12 B9 139.7(9) . . . . ?
B3 B10 B12 B7 0.9(12) . . . . ?
B4 B10 B12 B7 -62.3(12) . . . . ?
B9 B10 B12 B7 -101.7(9) . . . . ?
B11 B10 B12 B7 38.0(9) . . . . ?
B3 B10 B12 B8 63.5(12) . . . . ?
B4 B10 B12 B8 0.4(12) . . . . ?
B9 B10 B12 B8 -39.1(9) . . . . ?
B11 B10 B12 B8 100.6(10) . . . . ?
B2 B7 B12 B11 38.4(10) . . . . ?
B8 B7 B12 B11 138.6(10) . . . . ?
B1 B7 B12 B11 101.7(10) . . . . ?
B2 B7 B12 B9 -64.0(12) . . . . ?
B11 B7 B12 B9 -102.5(10) . . . . ?
B8 B7 B12 B9 36.1(10) . . . . ?
B1 B7 B12 B9 -0.8(13) . . . . ?
B2 B7 B12 B10 0.0(12) . . . . ?
B11 B7 B12 B10 -38.5(8) . . . . ?
B8 B7 B12 B10 100.1(10) . . . . ?
B1 B7 B12 B10 63.2(11) . . . . ?
B2 B7 B12 B8 -100.1(11) . . . . ?
B11 B7 B12 B8 -138.6(10) . . . . ?
B1 B7 B12 B8 -36.9(9) . . . . ?
B7 B8 B12 B11 -36.8(9) . . . . ?
B5 B8 B12 B11 64.3(12) . . . . ?
B1 B8 B12 B11 0.8(13) . . . . ?
B9 B8 B12 B11 103.3(10) . . . . ?
B7 B8 B12 B9 -140.1(10) . . . . ?
B5 B8 B12 B9 -39.0(10) . . . . ?
B1 B8 B12 B9 -102.5(11) . . . . ?
B7 B8 B12 B10 -101.0(9) . . . . ?
B5 B8 B12 B10 0.1(13) . . . . ?
B1 B8 B12 B10 -63.4(12) . . . . ?
B9 B8 B12 B10 39.1(9) . . . . ?
B5 B8 B12 B7 101.1(11) . . . . ?
B1 B8 B12 B7 37.6(9) . . . . ?
B9 B8 B12 B7 140.1(10) . . . . ?
N4 C2 C4 N2 -121.7(7) . . . . ?
N3 C2 C4 N2 -1.7(8) . . . . ?
N4 C2 C4 N1 -1.7(8) . . . . ?
N3 C2 C4 N1 118.3(7) . . . . ?
N24 C8 C10 N21 -116.3(7) . . . . ?
N23 C8 C10 N21 3.8(9) . . . . ?
N24 C8 C10 N22 3.6(9) . . . . ?
N23 C8 C10 N22 123.7(7) . . . . ?
N20 C14 C16 N17 -118.3(7) . . . . ?
N19 C14 C16 N17 1.3(9) . . . . ?
N20 C14 C16 N18 1.2(9) . . . . ?
N19 C14 C16 N18 120.8(7) . . . . ?
N15 C20 C22 N13 1.4(8) . . . . ?
N16 C20 C22 N13 -119.5(7) . . . . ?
N15 C20 C22 N14 124.1(7) . . . . ?
N16 C20 C22 N14 3.2(8) . . . . ?
N11 C26 C28 N10 5.9(10) . . . . ?
N12 C26 C28 N10 -113.2(9) . . . . ?
N11 C26 C28 N9 122.3(8) . . . . ?
N12 C26 C28 N9 3.1(10) . . . . ?
N8 C32 C34 N6 -129.2(7) . . . . ?
N7 C32 C34 N6 -9.3(8) . . . . ?
N8 C32 C34 N5 -8.1(8) . . . . ?
N7 C32 C34 N5 111.8(7) . . . . ?
N33 C43 C45 N32 -119.0(9) . . . . ?
N34 C43 C45 N32 0.0(11) . . . . ?
N33 C43 C45 N31 0.3(10) . . . . ?
N34 C43 C45 N31 119.3(9) . . . . ?
N29 C49 C51 N27 2.1(9) . . . . ?
N30 C49 C51 N27 121.7(8) . . . . ?
N29 C49 C51 N28 -119.1(9) . . . . ?
N30 C49 C51 N28 0.6(11) . . . . ?
N36 C38 C53 N26 -116.6(11) . . . . ?
N35 C38 C53 N26 5.1(13) . . . . ?
N36 C38 C53 N25 3.0(12) . . . . ?
N35 C38 C53 N25 124.7(11) . . . . ?
O11 C3 N1 C6 3.8(13) . . . . ?
N4 C3 N1 C6 -174.5(7) . . . . ?
O11 C3 N1 C4 174.7(8) . . . . ?
N4 C3 N1 C4 -3.6(9) . . . . ?
N24 C6 N1 C3 -103.2(9) . . . . ?
N24 C6 N1 C4 86.9(10) . . . . ?
N2 C4 N1 C3 115.8(8) . . . . ?
C2 C4 N1 C3 3.3(9) . . . . ?
N2 C4 N1 C6 -73.3(10) . . . . ?
C2 C4 N1 C6 174.2(7) . . . . ?
O1 C1 N2 C5 -3.8(13) . . . . ?
N3 C1 N2 C5 175.4(7) . . . . ?
O1 C1 N2 C4 -173.6(8) . . . . ?
N3 C1 N2 C4 5.6(9) . . . . ?
N23 C5 N2 C1 101.7(9) . . . . ?
N23 C5 N2 C4 -89.9(10) . . . . ?
N1 C4 N2 C1 -114.1(8) . . . . ?
C2 C4 N2 C1 -2.2(9) . . . . ?
N1 C4 N2 C5 76.4(10) . . . . ?
C2 C4 N2 C5 -171.7(7) . . . . ?
O1 C1 N3 C35 12.3(14) . . . . ?
N2 C1 N3 C35 -166.9(7) . . . . ?
O1 C1 N3 C2 172.2(8) . . . . ?
N2 C1 N3 C2 -6.9(9) . . . . ?
N6 C35 N3 C1 -107.3(9) . . . . ?
N6 C35 N3 C2 94.7(9) . . . . ?
N4 C2 N3 C1 116.8(8) . . . . ?
C4 C2 N3 C1 5.4(9) . . . . ?
N4 C2 N3 C35 -83.7(10) . . . . ?
C4 C2 N3 C35 164.9(7) . . . . ?
O11 C3 N4 C2 -175.9(8) . . . . ?
N1 C3 N4 C2 2.4(9) . . . . ?
O11 C3 N4 C36 3.6(13) . . . . ?
N1 C3 N4 C36 -178.2(7) . . . . ?
N3 C2 N4 C3 -111.6(8) . . . . ?
C4 C2 N4 C3 -0.3(9) . . . . ?
N3 C2 N4 C36 68.9(10) . . . . ?
C4 C2 N4 C36 -179.8(7) . . . . ?
N5 C36 N4 C3 99.7(9) . . . . ?
N5 C36 N4 C2 -80.9(10) . . . . ?
O10 C33 N5 C34 170.4(8) . . . . ?
N8 C33 N5 C34 -8.5(9) . . . . ?
O10 C33 N5 C36 14.2(13) . . . . ?
N8 C33 N5 C36 -164.7(7) . . . . ?
N6 C34 N5 C33 123.1(8) . . . . ?
C32 C34 N5 C33 10.5(9) . . . . ?
N6 C34 N5 C36 -81.5(10) . . . . ?
C32 C34 N5 C36 165.9(7) . . . . ?
N4 C36 N5 C33 -110.4(8) . . . . ?
N4 C36 N5 C34 96.1(9) . . . . ?
O3 C31 N6 C34 -177.6(8) . . . . ?
N7 C31 N6 C34 0.0(10) . . . . ?
O3 C31 N6 C35 10.6(13) . . . . ?
N7 C31 N6 C35 -171.7(7) . . . . ?
N5 C34 N6 C31 -105.8(9) . . . . ?
C32 C34 N6 C31 6.2(9) . . . . ?
N5 C34 N6 C35 65.7(11) . . . . ?
C32 C34 N6 C35 177.7(7) . . . . ?
N3 C35 N6 C31 93.4(10) . . . . ?
N3 C35 N6 C34 -77.4(10) . . . . ?
O3 C31 N7 C29 8.3(14) . . . . ?
N6 C31 N7 C29 -169.3(7) . . . . ?
O3 C31 N7 C32 170.8(8) . . . . ?
N6 C31 N7 C32 -6.8(9) . . . . ?
N10 C29 N7 C31 -113.2(9) . . . . ?
N10 C29 N7 C32 86.4(10) . . . . ?
N8 C32 N7 C31 122.1(8) . . . . ?
C34 C32 N7 C31 10.1(9) . . . . ?
N8 C32 N7 C29 -75.7(10) . . . . ?
C34 C32 N7 C29 172.3(7) . . . . ?
O10 C33 N8 C32 -176.3(8) . . . . ?
N5 C33 N8 C32 2.6(9) . . . . ?
O10 C33 N8 C30 0.2(13) . . . . ?
N5 C33 N8 C30 179.2(7) . . . . ?
N7 C32 N8 C33 -107.4(8) . . . . ?
C34 C32 N8 C33 3.8(9) . . . . ?
N7 C32 N8 C30 76.2(10) . . . . ?
C34 C32 N8 C30 -172.7(8) . . . . ?
N9 C30 N8 C33 97.3(9) . . . . ?
N9 C30 N8 C32 -86.6(10) . . . . ?
O8 C27 N9 C30 15.9(16) . . . . ?
N12 C27 N9 C30 -171.7(8) . . . . ?
O8 C27 N9 C28 174.8(10) . . . . ?
N12 C27 N9 C28 -12.8(11) . . . . ?
N8 C30 N9 C27 -114.4(9) . . . . ?
N8 C30 N9 C28 88.8(10) . . . . ?
N10 C28 N9 C27 117.5(9) . . . . ?
C26 C28 N9 C27 5.6(11) . . . . ?
N10 C28 N9 C30 -83.0(11) . . . . ?
C26 C28 N9 C30 165.0(8) . . . . ?
O5 C25 N10 C28 -177.1(10) . . . . ?
N11 C25 N10 C28 13.5(12) . . . . ?
O5 C25 N10 C29 -25.2(16) . . . . ?
N11 C25 N10 C29 165.4(9) . . . . ?
N9 C28 N10 C25 -123.0(9) . . . . ?
C26 C28 N10 C25 -11.5(10) . . . . ?
N9 C28 N10 C29 84.3(11) . . . . ?
C26 C28 N10 C29 -164.3(8) . . . . ?
N7 C29 N10 C25 120.4(10) . . . . ?
N7 C29 N10 C28 -91.6(10) . . . . ?
O5 C25 N11 C26 -179.0(10) . . . . ?
N10 C25 N11 C26 -9.8(12) . . . . ?
O5 C25 N11 C23 15.7(16) . . . . ?
N10 C25 N11 C23 -175.1(8) . . . . ?
N12 C26 N11 C25 112.4(9) . . . . ?
C28 C26 N11 C25 1.8(11) . . . . ?
N12 C26 N11 C23 -81.8(11) . . . . ?
C28 C26 N11 C23 167.6(8) . . . . ?
N13 C23 N11 C25 -107.4(11) . . . . ?
N13 C23 N11 C26 88.7(11) . . . . ?
O8 C27 N12 C24 -15.9(15) . . . . ?
N9 C27 N12 C24 171.2(9) . . . . ?
O8 C27 N12 C26 -172.0(10) . . . . ?
N9 C27 N12 C26 15.1(11) . . . . ?
N14 C24 N12 C27 117.5(10) . . . . ?
N14 C24 N12 C26 -88.6(11) . . . . ?
N11 C26 N12 C27 -121.8(9) . . . . ?
C28 C26 N12 C27 -10.9(11) . . . . ?
N11 C26 N12 C24 81.3(11) . . . . ?
C28 C26 N12 C24 -167.7(9) . . . . ?
O6 C19 N13 C22 -174.5(8) . . . . ?
N15 C19 N13 C22 2.7(9) . . . . ?
O6 C19 N13 C23 -0.6(12) . . . . ?
N15 C19 N13 C23 176.7(7) . . . . ?
N14 C22 N13 C19 -115.7(8) . . . . ?
C20 C22 N13 C19 -2.6(9) . . . . ?
N14 C22 N13 C23 70.7(11) . . . . ?
C20 C22 N13 C23 -176.2(7) . . . . ?
N11 C23 N13 C19 101.9(9) . . . . ?
N11 C23 N13 C22 -85.1(10) . . . . ?
O7 C21 N14 C24 -2.1(13) . . . . ?
N16 C21 N14 C24 178.6(7) . . . . ?
O7 C21 N14 C22 175.4(8) . . . . ?
N16 C21 N14 C22 -3.9(9) . . . . ?
N12 C24 N14 C21 -98.9(10) . . . . ?
N12 C24 N14 C22 84.0(11) . . . . ?
N13 C22 N14 C21 113.9(9) . . . . ?
C20 C22 N14 C21 0.3(9) . . . . ?
N13 C22 N14 C24 -68.7(11) . . . . ?
C20 C22 N14 C24 177.7(7) . . . . ?
O6 C19 N15 C17 -5.8(13) . . . . ?
N13 C19 N15 C17 176.9(7) . . . . ?
O6 C19 N15 C20 175.5(8) . . . . ?
N13 C19 N15 C20 -1.7(9) . . . . ?
N17 C17 N15 C19 -97.9(9) . . . . ?
N17 C17 N15 C20 80.6(10) . . . . ?
N16 C20 N15 C19 110.6(9) . . . . ?
C22 C20 N15 C19 0.1(9) . . . . ?
N16 C20 N15 C17 -68.0(11) . . . . ?
C22 C20 N15 C17 -178.5(7) . . . . ?
O7 C21 N16 C20 -172.9(8) . . . . ?
N14 C21 N16 C20 6.4(10) . . . . ?
O7 C21 N16 C18 -6.1(13) . . . . ?
N14 C21 N16 C18 173.2(7) . . . . ?
N15 C20 N16 C21 -116.2(9) . . . . ?
C22 C20 N16 C21 -5.9(9) . . . . ?
N15 C20 N16 C18 77.2(10) . . . . ?
C22 C20 N16 C18 -172.5(7) . . . . ?
N18 C18 N16 C21 103.0(10) . . . . ?
N18 C18 N16 C20 -91.5(10) . . . . ?
O4 C13 N17 C16 -173.7(8) . . . . ?
N19 C13 N17 C16 4.3(10) . . . . ?
O4 C13 N17 C17 -10.3(14) . . . . ?
N19 C13 N17 C17 167.8(8) . . . . ?
N18 C16 N17 C13 -115.2(8) . . . . ?
C14 C16 N17 C13 -3.4(9) . . . . ?
N18 C16 N17 C17 81.5(10) . . . . ?
C14 C16 N17 C17 -166.7(8) . . . . ?
N15 C17 N17 C13 104.6(9) . . . . ?
N15 C17 N17 C16 -93.8(10) . . . . ?
O9 C15 N18 C18 3.0(16) . . . . ?
N20 C15 N18 C18 -179.0(8) . . . . ?
O9 C15 N18 C16 176.4(9) . . . . ?
N20 C15 N18 C16 -5.7(11) . . . . ?
N16 C18 N18 C15 -103.9(10) . . . . ?
N16 C18 N18 C16 83.5(11) . . . . ?
N17 C16 N18 C15 114.9(9) . . . . ?
C14 C16 N18 C15 2.6(10) . . . . ?
N17 C16 N18 C18 -71.7(11) . . . . ?
C14 C16 N18 C18 176.0(8) . . . . ?
O4 C13 N19 C14 174.7(8) . . . . ?
N17 C13 N19 C14 -3.4(10) . . . . ?
O4 C13 N19 C11 7.2(14) . . . . ?
N17 C13 N19 C11 -170.9(8) . . . . ?
N20 C14 N19 C13 113.1(8) . . . . ?
C16 C14 N19 C13 1.2(9) . . . . ?
N20 C14 N19 C11 -79.5(10) . . . . ?
C16 C14 N19 C11 168.6(8) . . . . ?
N21 C11 N19 C13 -107.5(9) . . . . ?
N21 C11 N19 C14 86.3(10) . . . . ?
O9 C15 N20 C12 -11.9(15) . . . . ?
N18 C15 N20 C12 170.2(8) . . . . ?
O9 C15 N20 C14 -175.5(9) . . . . ?
N18 C15 N20 C14 6.5(11) . . . . ?
N22 C12 N20 C15 111.8(9) . . . . ?
N22 C12 N20 C14 -86.7(10) . . . . ?
N19 C14 N20 C15 -115.6(8) . . . . ?
C16 C14 N20 C15 -4.6(9) . . . . ?
N19 C14 N20 C12 80.9(10) . . . . ?
C16 C14 N20 C12 -168.1(8) . . . . ?
O2 C7 N21 C10 -171.3(9) . . . . ?
N23 C7 N21 C10 10.1(10) . . . . ?
O2 C7 N21 C11 -13.0(14) . . . . ?
N23 C7 N21 C11 168.4(7) . . . . ?
N22 C10 N21 C7 -119.9(8) . . . . ?
C8 C10 N21 C7 -8.6(10) . . . . ?
N22 C10 N21 C11 81.8(10) . . . . ?
C8 C10 N21 C11 -166.9(7) . . . . ?
N19 C11 N21 C7 116.0(9) . . . . ?
N19 C11 N21 C10 -87.8(10) . . . . ?
O12 C9 N22 C12 6.5(14) . . . . ?
N24 C9 N22 C12 -173.0(7) . . . . ?
O12 C9 N22 C10 174.2(8) . . . . ?
N24 C9 N22 C10 -5.3(10) . . . . ?
N20 C12 N22 C9 -109.5(9) . . . . ?
N20 C12 N22 C10 84.1(10) . . . . ?
N21 C10 N22 C9 112.7(8) . . . . ?
C8 C10 N22 C9 0.8(9) . . . . ?
N21 C10 N22 C12 -79.5(10) . . . . ?
C8 C10 N22 C12 168.6(7) . . . . ?
O2 C7 N23 C5 4.8(14) . . . . ?
N21 C7 N23 C5 -176.5(8) . . . . ?
O2 C7 N23 C8 174.0(9) . . . . ?
N21 C7 N23 C8 -7.3(10) . . . . ?
N2 C5 N23 C7 -103.4(10) . . . . ?
N2 C5 N23 C8 88.6(10) . . . . ?
N24 C8 N23 C7 113.7(8) . . . . ?
C10 C8 N23 C7 2.0(9) . . . . ?
N24 C8 N23 C5 -77.1(11) . . . . ?
C10 C8 N23 C5 171.2(8) . . . . ?
O12 C9 N24 C8 -171.5(9) . . . . ?
N22 C9 N24 C8 8.0(10) . . . . ?
O12 C9 N24 C6 -6.5(14) . . . . ?
N22 C9 N24 C6 173.1(7) . . . . ?
N23 C8 N24 C9 -118.5(8) . . . . ?
C10 C8 N24 C9 -7.2(9) . . . . ?
N23 C8 N24 C6 76.5(10) . . . . ?
C10 C8 N24 C6 -172.2(7) . . . . ?
N1 C6 N24 C9 107.6(9) . . . . ?
N1 C6 N24 C8 -88.8(10) . . . . ?
O15 C39 N25 C52 1.8(18) . . . . ?
N36 C39 N25 C52 -178.5(10) . . . . ?
O15 C39 N25 C53 176.6(11) . . . . ?
N36 C39 N25 C53 -3.8(14) . . . . ?
N27 C52 N25 C39 -98.3(14) 2_566 . . . ?
N27 C52 N25 C53 87.5(14) 2_566 . . . ?
N26 C53 N25 C39 112.1(13) . . . . ?
C38 C53 N25 C39 0.3(13) . . . . ?
N26 C53 N25 C52 -73.1(15) . . . . ?
C38 C53 N25 C52 175.0(10) . . . . ?
O17 C37 N26 C53 -173.7(14) . . . . ?
N35 C37 N26 C53 3.9(17) . . . . ?
O17 C37 N26 C54 -1(2) . . . 2_566 ?
N35 C37 N26 C54 176.9(12) . . . 2_566 ?
N25 C53 N26 C37 -114.3(12) . . . . ?
C38 C53 N26 C37 -5.7(15) . . . . ?
N25 C53 N26 C54 72.8(16) . . . 2_566 ?
C38 C53 N26 C54 -178.6(12) . . . 2_566 ?
O16 C48 N27 C51 173.1(9) . . . . ?
N29 C48 N27 C51 -4.0(11) . . . . ?
O16 C48 N27 C52 -1.8(14) . . . 2_566 ?
N29 C48 N27 C52 -178.9(8) . . . 2_566 ?
N28 C51 N27 C48 113.4(12) . . . . ?
C49 C51 N27 C48 1.0(10) . . . . ?
N28 C51 N27 C52 -71.7(14) . . . 2_566 ?
C49 C51 N27 C52 176.0(8) . . . 2_566 ?
O13 C50 N28 C54 -4(2) . . . . ?
N30 C50 N28 C54 176.6(11) . . . . ?
O13 C50 N28 C51 -174.2(12) . . . . ?
N30 C50 N28 C51 6.8(15) . . . . ?
N26 C54 N28 C50 102.7(16) 2_566 . . . ?
N26 C54 N28 C51 -88.7(15) 2_566 . . . ?
N27 C51 N28 C50 -116.2(12) . . . . ?
C49 C51 N28 C50 -4.4(13) . . . . ?
N27 C51 N28 C54 74.2(15) . . . . ?
C49 C51 N28 C54 -174.1(11) . . . . ?
O16 C48 N29 C49 -171.6(9) . . . . ?
N27 C48 N29 C49 5.5(10) . . . . ?
O16 C48 N29 C47 -6.5(14) . . . . ?
N27 C48 N29 C47 170.6(8) . . . . ?
N30 C49 N29 C48 -115.3(10) . . . . ?
C51 C49 N29 C48 -4.6(10) . . . . ?
N30 C49 N29 C47 79.6(12) . . . . ?
C51 C49 N29 C47 -169.8(8) . . . . ?
N31 C47 N29 C48 111.6(10) . . . . ?
N31 C47 N29 C49 -84.8(11) . . . . ?
O13 C50 N30 C46 11(2) . . . . ?
N28 C50 N30 C46 -169.6(11) . . . . ?
O13 C50 N30 C49 174.7(11) . . . . ?
N28 C50 N30 C49 -6.2(14) . . . . ?
N32 C46 N30 C50 -109.7(14) . . . . ?
N32 C46 N30 C49 88.4(13) . . . . ?
N29 C49 N30 C50 114.2(11) . . . . ?
C51 C49 N30 C50 3.1(12) . . . . ?
N29 C49 N30 C46 -81.2(13) . . . . ?
C51 C49 N30 C46 167.7(10) . . . . ?
O18 C44 N31 C47 12.5(17) . . . . ?
N33 C44 N31 C47 -166.5(8) . . . . ?
O18 C44 N31 C45 174.5(10) . . . . ?
N33 C44 N31 C45 -4.5(12) . . . . ?
N29 C47 N31 C44 -113.8(11) . . . . ?
N29 C47 N31 C45 85.4(11) . . . . ?
N32 C45 N31 C44 114.5(11) . . . . ?
C43 C45 N31 C44 2.5(11) . . . . ?
N32 C45 N31 C47 -82.6(12) . . . . ?
C43 C45 N31 C47 165.4(9) . . . . ?
O14 C42 N32 C46 -14(2) . . . . ?
N34 C42 N32 C46 165.2(11) . . . . ?
O14 C42 N32 C45 -172.8(11) . . . . ?
N34 C42 N32 C45 6.6(14) . . . . ?
N30 C46 N32 C42 113.4(13) . . . . ?
N30 C46 N32 C45 -90.2(13) . . . . ?
N31 C45 N32 C42 -114.8(11) . . . . ?
C43 C45 N32 C42 -3.8(12) . . . . ?
N31 C45 N32 C46 85.6(13) . . . . ?
C43 C45 N32 C46 -163.4(10) . . . . ?
O18 C44 N33 C41 -5.9(18) . . . . ?
N31 C44 N33 C41 173.1(10) . . . . ?
O18 C44 N33 C43 -174.2(11) . . . . ?
N31 C44 N33 C43 4.8(12) . . . . ?
N35 C41 N33 C44 101.2(14) . . . . ?
N35 C41 N33 C43 -91.3(15) . . . . ?
N34 C43 N33 C44 -112.9(11) . . . . ?
C45 C43 N33 C44 -3.1(12) . . . . ?
N34 C43 N33 C41 78.3(14) . . . . ?
C45 C43 N33 C41 -171.8(9) . . . . ?
O14 C42 N34 C40 5(2) . . . . ?
N32 C42 N34 C40 -174.5(10) . . . . ?
O14 C42 N34 C43 172.7(12) . . . . ?
N32 C42 N34 C43 -6.7(15) . . . . ?
N36 C40 N34 C42 -105.0(15) . . . . ?
N36 C40 N34 C43 88.7(15) . . . . ?
N33 C43 N34 C42 114.1(13) . . . . ?
C45 C43 N34 C42 4.0(13) . . . . ?
N33 C43 N34 C40 -78.2(14) . . . . ?
C45 C43 N34 C40 171.7(11) . . . . ?
O17 C37 N35 C41 2(2) . . . . ?
N26 C37 N35 C41 -175.9(11) . . . . ?
O17 C37 N35 C38 177.6(14) . . . . ?
N26 C37 N35 C38 -0.1(17) . . . . ?
N33 C41 N35 C37 -96.8(18) . . . . ?
N33 C41 N35 C38 87.8(15) . . . . ?
N36 C38 N35 C37 110.6(14) . . . . ?
C53 C38 N35 C37 -3.2(15) . . . . ?
N36 C38 N35 C41 -73.4(15) . . . . ?
C53 C38 N35 C41 172.8(11) . . . . ?
O15 C39 N36 C40 -5.0(18) . . . . ?
N25 C39 N36 C40 175.3(11) . . . . ?
O15 C39 N36 C38 -174.5(11) . . . . ?
N25 C39 N36 C38 5.8(13) . . . . ?
N34 C40 N36 C39 104.9(14) . . . . ?
N34 C40 N36 C38 -86.9(15) . . . . ?
N35 C38 N36 C39 -115.3(12) . . . . ?
C53 C38 N36 C39 -5.3(13) . . . . ?
N35 C38 N36 C40 74.7(15) . . . . ?
C53 C38 N36 C40 -175.3(11) . . . . ?
O19 C55 N37 C56 3(3) . . . . ?
O19 C55 N37 C57 -176.2(16) . . . . ?
N39 C60 N39 C60 0.004(1) 2_566 . . 2_566 ?
O20 C60 N39 C60 161(3) . . . 2_566 ?
O20 C60 N39 N39 161(3) . . . 2_566 ?
N39 C60 N39 O20 -161(3) 2_566 . . . ?
N39 C60 N39 C61 -173(4) 2_566 . . . ?
O20 C60 N39 C61 -12(2) . . . . ?
O20 C61 N39 C60 -161(3) . . . 2_566 ?
O20 C61 N39 N39 -15(15) . . . 2_566 ?
O20 C61 N39 C60 12(2) . . . . ?
N39 C61 O20 C60 -15(3) . . . . ?
C60 N39 O20 C61 94(8) 2_566 . . . ?
N39 N39 O20 C61 176(3) 2_566 . . . ?
C60 N39 O20 C61 -167(3) . . . . ?
C60 N39 O20 C60 -99(8) 2_566 . . . ?
N39 N39 O20 C60 -17(3) 2_566 . . . ?
C61 N39 O20 C60 167(3) . . . . ?
N39 C60 O20 C61 33(4) 2_566 . . . ?
N39 C60 O20 C61 16(3) . . . . ?
N39 C60 O20 N39 17(3) 2_566 . . . ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_try
_database_code_depnum_ccdc_archive 'CCDC 1574912'
_audit_update_record             
;
2017-12-16 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        CB7_B12Cl12
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H216 B48 Cl48 N112 Na8 O80'
_chemical_formula_weight         7488.92

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.2093(6)
_cell_length_b                   17.9662(5)
_cell_length_c                   27.6070(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.792(2)
_cell_angle_gamma                90
_cell_volume                     9030.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      22.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109409
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.499
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7672
_reflns_number_gt                5233
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+400.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7672
_refine_ls_number_parameters     604
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1119
_refine_ls_wR_factor_ref         0.2795
_refine_ls_wR_factor_gt          0.2674
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_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 0.0254(5) 0.5542(5) 0.4525(4) 0.028(2) Uani 1 1 d . . . . .
B2 B 0.0859(5) 0.5345(6) 0.5023(4) 0.031(2) Uani 1 1 d . . . . .
B3 B -0.0087(5) 0.4077(5) 0.4887(4) 0.029(2) Uani 1 1 d . . . . .
B4 B -0.0333(5) 0.4762(6) 0.4446(4) 0.029(2) Uani 1 1 d . . . . .
B5 B 0.0653(5) 0.4441(6) 0.5242(4) 0.029(2) Uani 1 1 d . . . . .
B6 B 0.0605(5) 0.4623(5) 0.4608(4) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.7863(6) -0.1818(7) 0.3448(4) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.769199 -0.218531 0.368935 0.070 Uiso 1 1 calc R U . . .
H1B H 0.746501 -0.175659 0.320321 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8461(5) 0.2918(6) 0.2916(4) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.801803 0.286230 0.270654 0.059 Uiso 1 1 calc R U . . .
H2B H 0.843411 0.341138 0.307377 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9452(6) -0.1879(6) 0.4207(4) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.993138 -0.182851 0.437735 0.065 Uiso 1 1 calc R U . . .
H3B H 0.914583 -0.222261 0.439878 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9154(6) 0.0768(6) 0.4554(4) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.964771 0.073456 0.470681 0.060 Uiso 1 1 calc R U . . .
H4B H 0.879984 0.089169 0.481129 0.060 Uiso 1 1 calc R U . . .
C5 C 0.9774(6) 0.1646(6) 0.4010(4) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.7702(5) -0.0457(7) 0.3528(4) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.9459(6) -0.2936(6) 0.3039(4) 0.050(3) Uani 1 1 d . . . . .
H7A H 0.943479 -0.349228 0.303949 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8836(5) 0.2416(6) 0.3736(4) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.875211 0.291062 0.389225 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0247(6) -0.2264(5) 0.3542(4) 0.051(3) Uani 1 1 d . . . . .
C10 C 0.7521(5) 0.0817(7) 0.3825(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.730091 0.094551 0.413989 0.060 Uiso 1 1 calc R U . . .
H10B H 0.712163 0.080682 0.357831 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9015(6) -0.2594(6) 0.3462(4) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.876389 -0.298440 0.365726 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9177(6) -0.2935(6) 0.2125(4) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.920555 -0.348421 0.215019 0.067 Uiso 1 1 calc R U . . .
H12B H 0.872978 -0.281119 0.193408 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8552(5) -0.2155(5) 0.2725(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 1.0163(6) 0.2758(6) 0.3571(4) 0.051(3) Uani 1 1 d . . . . .
H14A H 1.003065 0.326135 0.368819 0.061 Uiso 1 1 calc R U . . .
H14B H 1.063578 0.261844 0.372697 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8309(5) -0.1038(7) 0.4170(4) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.805151 -0.135622 0.441179 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0922(5) 0.2646(5) 0.2849(4) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.9784(5) 0.3233(5) 0.2746(4) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.972041 0.374836 0.287649 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7986(5) 0.1758(5) 0.3263(4) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.8513(5) 0.1772(6) 0.4040(4) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.822834 0.196491 0.432116 0.059 Uiso 1 1 calc R U . . .
C20 C 0.9458(5) -0.0511(6) 0.4322(3) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.8216(5) -0.0197(6) 0.4285(4) 0.047(3) Uani 1 1 d . . . . .
H21A H 0.792086 -0.011649 0.458322 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12511(12) 0.42156(13) 0.42004(8) 0.0374(5) Uani 1 1 d . . . . .
Cl2 Cl 0.13611(13) 0.38521(14) 0.54936(9) 0.0412(6) Uani 1 1 d . . . . .
Cl3 Cl -0.07101(14) 0.45498(14) 0.38576(9) 0.0437(6) Uani 1 1 d . . . . .
Cl4 Cl -0.01806(14) 0.30927(12) 0.47842(9) 0.0401(6) Uani 1 1 d . . . . .
Cl5 Cl 0.17741(13) 0.57226(15) 0.50641(9) 0.0457(6) Uani 1 1 d . . . . .
Cl6 Cl 0.05280(13) 0.61100(13) 0.40275(8) 0.0398(6) Uani 1 1 d . . . . .
N1 N 0.7846(4) 0.0084(6) 0.3860(3) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.7979(4) -0.1105(6) 0.3693(3) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.8449(4) 0.2356(4) 0.3281(3) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.9092(4) 0.2898(5) 0.2619(3) 0.046(2) Uani 1 1 d . . . . .
N5 N 0.9152(5) 0.1360(5) 0.4200(3) 0.047(2) Uani 1 1 d . . . . .
N6 N 0.9603(4) 0.2236(5) 0.3721(3) 0.044(2) Uani 1 1 d . . . . .
N7 N 1.0257(5) 0.2787(5) 0.3057(3) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.8962(4) 0.0053(5) 0.4349(3) 0.042(2) Uani 1 1 d . . . . .
N9 N 0.9809(5) -0.2671(5) 0.1869(3) 0.048(2) Uani 1 1 d . . . . .
N10 N 0.9093(4) -0.1146(5) 0.4192(3) 0.047(2) Uani 1 1 d . . . . .
N11 N 0.8499(4) -0.2118(5) 0.3212(3) 0.047(2) Uani 1 1 d . . . . .
N12 N 0.9571(5) -0.2202(5) 0.3742(3) 0.051(2) Uani 1 1 d . . . . .
N13 N 0.9105(5) -0.2623(4) 0.2616(3) 0.047(2) Uani 1 1 d . . . . .
N14 N 0.8044(4) 0.1387(5) 0.3697(3) 0.042(2) Uani 1 1 d . . . . .
Na1 Na 1.1333(8) -0.0902(9) 0.4049(5) 0.045(3) Uani 0.25 1 d . U P . .
Na2 Na 0.7115(10) 0.1207(9) 0.1939(6) 0.059(4) Uani 0.25 1 d . U P . .
Na3 Na 1.0820(8) 0.4598(10) 0.3035(7) 0.056(4) Uani 0.25 1 d . U P . .
Na4 Na 0.7148(9) -0.2408(9) 0.4624(7) 0.054(4) Uani 0.25 1 d . U P . .
O1 O 1.1440(4) 0.2345(4) 0.3052(3) 0.0517(19) Uani 1 1 d . . . . .
O2 O 1.0402(4) 0.1404(4) 0.4096(3) 0.055(2) Uani 1 1 d . U . . .
O3 O 0.7362(4) -0.0370(5) 0.3143(3) 0.055(2) Uani 1 1 d . U . . .
O4 O 0.7591(3) 0.1579(4) 0.2923(2) 0.0414(16) Uani 1 1 d . U . . .
O5 O 1.0822(4) -0.1988(4) 0.3713(3) 0.0559(19) Uani 1 1 d . U . . .
O6 O 0.8165(3) -0.1815(4) 0.2427(3) 0.0473(18) Uani 1 1 d . U . . .
O7 O 1.0122(3) -0.0460(4) 0.4391(2) 0.0386(15) Uani 1 1 d . U . . .
O1W O 1.1562(6) 0.0229(8) 0.4533(5) 0.044(3) Uani 0.5 1 d . U P . .
O2W O 1.1660(10) -0.1901(12) 0.4621(7) 0.084(5) Uani 0.5 1 d . U P . .
O3W O 1.2268(15) -0.1080(18) 0.3509(11) 0.056(6) Uani 0.25 1 d . U P . .
O4W O 1.0772(13) 0.0056(15) 0.3450(8) 0.037(5) Uani 0.25 1 d . U P . .
O5W O 0.6902(14) -0.0173(14) 0.2122(8) 0.039(6) Uani 0.25 1 d . U P . .
O6W O 1.2251(13) -0.2042(16) 0.4067(10) 0.044(6) Uani 0.25 1 d . U P . .
O7W O 0.8671(16) 0.9550(19) 0.7501(10) 0.057(8) Uani 0.25 1 d . U P . .
O8W O 0.9728(17) 0.5295(12) 0.2764(10) 0.047(6) Uani 0.25 1 d . U P . .
O9W O 0.7995(10) 0.1432(10) 0.1094(7) 0.082(5) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B4 1.775(14) . ?
B1 B5 1.781(13) 5_566 ?
B1 B6 1.784(13) . ?
B1 B2 1.786(14) . ?
B1 Cl6 1.787(10) . ?
B1 B3 1.791(14) 5_566 ?
B2 B3 1.769(14) 5_566 ?
B2 B4 1.772(14) 5_566 ?
B2 B5 1.775(14) . ?
B2 B6 1.787(14) . ?
B2 Cl5 1.801(10) . ?
B3 B5 1.780(14) . ?
B3 B6 1.781(14) . ?
B3 B4 1.783(13) . ?
B3 Cl4 1.799(10) . ?
B4 B5 1.774(14) 5_566 ?
B4 B6 1.777(13) . ?
B4 Cl3 1.797(10) . ?
B5 B6 1.783(14) . ?
B5 Cl2 1.800(10) . ?
B6 Cl1 1.795(10) . ?
C1 N11 1.442(15) . ?
C1 N2 1.463(15) . ?
C2 N4 1.421(13) . ?
C2 N3 1.428(13) . ?
C3 N12 1.428(15) . ?
C3 N10 1.471(14) . ?
C4 N8 1.445(13) . ?
C4 N5 1.446(14) . ?
C5 O2 1.243(12) . ?
C5 N5 1.355(14) . ?
C5 N6 1.362(14) . ?
C6 O3 1.231(12) . ?
C6 N2 1.345(14) . ?
C6 N1 1.359(15) . ?
C7 N9 1.435(12) 2_755 ?
C7 N13 1.442(12) . ?
C7 C11 1.554(17) . ?
C8 N6 1.434(12) . ?
C8 N3 1.437(12) . ?
C8 C19 1.550(16) . ?
C9 O5 1.246(12) . ?
C9 N9 1.354(14) 2_755 ?
C9 N12 1.361(15) . ?
C10 N1 1.445(14) . ?
C10 N14 1.446(13) . ?
C11 N11 1.440(12) . ?
C11 N12 1.448(12) . ?
C12 N9 1.439(15) . ?
C12 N13 1.473(14) . ?
C13 O6 1.238(11) . ?
C13 N13 1.348(14) . ?
C13 N11 1.350(13) . ?
C14 N7 1.435(14) . ?
C14 N6 1.449(14) . ?
C15 N10 1.442(12) . ?
C15 N2 1.445(13) . ?
C15 C21 1.552(17) . ?
C16 O1 1.219(11) . ?
C16 N4 1.369(14) 2_755 ?
C16 N7 1.370(13) . ?
C17 N4 1.435(12) . ?
C17 N7 1.449(12) . ?
C17 C17 1.58(2) 2_755 ?
C18 O4 1.218(11) . ?
C18 N3 1.365(12) . ?
C18 N14 1.375(12) . ?
C19 N5 1.443(13) . ?
C19 N14 1.444(12) . ?
C20 O7 1.225(11) . ?
C20 N8 1.359(12) . ?
C20 N10 1.365(13) . ?
C21 N1 1.437(12) . ?
C21 N8 1.441(12) . ?
Na1 O3W 2.30(3) . ?
Na1 O5 2.347(16) . ?
Na1 O2W 2.46(3) . ?
Na1 O1W 2.47(2) . ?
Na1 O7 2.538(16) . ?
Na1 O4W 2.59(3) . ?
Na1 O6W 2.64(3) . ?
Na2 O5W 2.56(3) . ?
Na2 O9W 2.88(3) . ?
Na2 O4 2.916(17) . ?
Na3 O8W 2.46(3) . ?
Na3 O8W 2.72(3) 2_755 ?
Na3 O3 2.819(16) 3 ?
Na3 Na3 4.17(3) 2_755 ?
Na4 Na4 2.45(4) 7_646 ?
Na4 O9W 2.89(3) 4_645 ?
O8W O8W 1.77(6) 2_755 ?

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
B4 B1 B5 59.8(6) . 5_566 ?
B4 B1 B6 59.9(5) . . ?
B5 B1 B6 107.6(7) 5_566 . ?
B4 B1 B2 107.5(7) . . ?
B5 B1 B2 106.9(7) 5_566 . ?
B6 B1 B2 60.1(5) . . ?
B4 B1 Cl6 122.1(6) . . ?
B5 B1 Cl6 122.5(6) 5_566 . ?
B6 B1 Cl6 121.6(6) . . ?
B2 B1 Cl6 122.0(6) . . ?
B4 B1 B3 107.6(7) . 5_566 ?
B5 B1 B3 59.8(5) 5_566 5_566 ?
B6 B1 B3 107.6(7) . 5_566 ?
B2 B1 B3 59.3(5) . 5_566 ?
Cl6 B1 B3 122.1(6) . 5_566 ?
B3 B2 B4 60.5(6) 5_566 5_566 ?
B3 B2 B5 108.5(7) 5_566 . ?
B4 B2 B5 60.0(6) 5_566 . ?
B3 B2 B1 60.5(6) 5_566 . ?
B4 B2 B1 108.8(7) 5_566 . ?
B5 B2 B1 108.3(7) . . ?
B3 B2 B6 108.5(7) 5_566 . ?
B4 B2 B6 108.3(7) 5_566 . ?
B5 B2 B6 60.1(6) . . ?
B1 B2 B6 59.9(5) . . ?
B3 B2 Cl5 120.5(7) 5_566 . ?
B4 B2 Cl5 120.0(7) 5_566 . ?
B5 B2 Cl5 121.5(6) . . ?
B1 B2 Cl5 122.2(7) . . ?
B6 B2 Cl5 123.0(7) . . ?
B2 B3 B5 107.7(7) 5_566 . ?
B2 B3 B6 107.8(7) 5_566 . ?
B5 B3 B6 60.1(6) . . ?
B2 B3 B4 59.9(5) 5_566 . ?
B5 B3 B4 107.7(7) . . ?
B6 B3 B4 59.8(5) . . ?
B2 B3 B1 60.2(6) 5_566 5_566 ?
B5 B3 B1 59.8(5) . 5_566 ?
B6 B3 B1 108.2(7) . 5_566 ?
B4 B3 B1 108.1(7) . 5_566 ?
B2 B3 Cl4 121.7(7) 5_566 . ?
B5 B3 Cl4 121.2(6) . . ?
B6 B3 Cl4 122.7(6) . . ?
B4 B3 Cl4 123.2(7) . . ?
B1 B3 Cl4 120.1(6) 5_566 . ?
B2 B4 B5 60.1(6) 5_566 5_566 ?
B2 B4 B1 108.4(7) 5_566 . ?
B5 B4 B1 60.2(5) 5_566 . ?
B2 B4 B6 107.9(7) 5_566 . ?
B5 B4 B6 108.2(7) 5_566 . ?
B1 B4 B6 60.3(5) . . ?
B2 B4 B3 59.7(6) 5_566 . ?
B5 B4 B3 107.9(7) 5_566 . ?
B1 B4 B3 108.5(7) . . ?
B6 B4 B3 60.0(5) . . ?
B2 B4 Cl3 121.3(6) 5_566 . ?
B5 B4 Cl3 119.0(6) 5_566 . ?
B1 B4 Cl3 120.0(6) . . ?
B6 B4 Cl3 123.5(7) . . ?
B3 B4 Cl3 124.1(7) . . ?
B4 B5 B2 59.9(6) 5_566 . ?
B4 B5 B3 108.2(7) 5_566 . ?
B2 B5 B3 108.1(7) . . ?
B4 B5 B1 59.9(5) 5_566 5_566 ?
B2 B5 B1 108.0(7) . 5_566 ?
B3 B5 B1 60.4(5) . 5_566 ?
B4 B5 B6 108.4(7) 5_566 . ?
B2 B5 B6 60.3(6) . . ?
B3 B5 B6 60.0(5) . . ?
B1 B5 B6 108.6(7) 5_566 . ?
B4 B5 Cl2 121.8(6) 5_566 . ?
B2 B5 Cl2 121.0(6) . . ?
B3 B5 Cl2 121.9(7) . . ?
B1 B5 Cl2 122.3(7) 5_566 . ?
B6 B5 Cl2 120.8(6) . . ?
B4 B6 B3 60.1(5) . . ?
B4 B6 B5 107.8(7) . . ?
B3 B6 B5 59.9(5) . . ?
B4 B6 B1 59.8(5) . . ?
B3 B6 B1 108.1(6) . . ?
B5 B6 B1 108.0(7) . . ?
B4 B6 B2 107.4(7) . . ?
B3 B6 B2 107.5(7) . . ?
B5 B6 B2 59.6(6) . . ?
B1 B6 B2 60.0(5) . . ?
B4 B6 Cl1 122.4(6) . . ?
B3 B6 Cl1 121.3(6) . . ?
B5 B6 Cl1 121.2(6) . . ?
B1 B6 Cl1 122.3(6) . . ?
B2 B6 Cl1 122.2(6) . . ?
N11 C1 N2 115.1(8) . . ?
N4 C2 N3 114.2(8) . . ?
N12 C3 N10 114.3(9) . . ?
N8 C4 N5 112.9(8) . . ?
O2 C5 N5 124.4(11) . . ?
O2 C5 N6 126.0(11) . . ?
N5 C5 N6 109.6(9) . . ?
O3 C6 N2 125.7(12) . . ?
O3 C6 N1 125.5(11) . . ?
N2 C6 N1 108.8(9) . . ?
N9 C7 N13 114.6(9) 2_755 . ?
N9 C7 C11 103.2(8) 2_755 . ?
N13 C7 C11 102.9(9) . . ?
N6 C8 N3 115.0(9) . . ?
N6 C8 C19 103.0(8) . . ?
N3 C8 C19 103.4(8) . . ?
O5 C9 N9 125.8(12) . 2_755 ?
O5 C9 N12 125.1(11) . . ?
N9 C9 N12 109.1(9) 2_755 . ?
N1 C10 N14 113.1(8) . . ?
N11 C11 N12 114.4(8) . . ?
N11 C11 C7 102.6(9) . . ?
N12 C11 C7 103.2(9) . . ?
N9 C12 N13 114.0(8) . . ?
O6 C13 N13 125.4(11) . . ?
O6 C13 N11 126.0(11) . . ?
N13 C13 N11 108.6(8) . . ?
N7 C14 N6 113.5(8) . . ?
N10 C15 N2 115.2(9) . . ?
N10 C15 C21 103.5(8) . . ?
N2 C15 C21 102.8(9) . . ?
O1 C16 N4 125.9(10) . 2_755 ?
O1 C16 N7 124.9(11) . . ?
N4 C16 N7 109.2(8) 2_755 . ?
N4 C17 N7 115.1(8) . . ?
N4 C17 C17 103.6(9) . 2_755 ?
N7 C17 C17 102.1(8) . 2_755 ?
O4 C18 N3 126.5(9) . . ?
O4 C18 N14 125.5(9) . . ?
N3 C18 N14 108.0(8) . . ?
N5 C19 N14 114.9(8) . . ?
N5 C19 C8 103.7(9) . . ?
N14 C19 C8 103.1(8) . . ?
O7 C20 N8 126.2(9) . . ?
O7 C20 N10 125.4(9) . . ?
N8 C20 N10 108.4(8) . . ?
N1 C21 N8 114.9(8) . . ?
N1 C21 C15 103.1(9) . . ?
N8 C21 C15 102.9(8) . . ?
C6 N1 C21 112.5(10) . . ?
C6 N1 C10 122.2(9) . . ?
C21 N1 C10 124.1(10) . . ?
C6 N2 C15 112.7(10) . . ?
C6 N2 C1 123.3(9) . . ?
C15 N2 C1 123.4(9) . . ?
C18 N3 C2 123.1(8) . . ?
C18 N3 C8 112.8(9) . . ?
C2 N3 C8 123.5(8) . . ?
C16 N4 C2 123.1(8) 2_755 . ?
C16 N4 C17 112.0(9) 2_755 . ?
C2 N4 C17 124.3(9) . . ?
C5 N5 C19 111.3(9) . . ?
C5 N5 C4 123.1(9) . . ?
C19 N5 C4 125.2(9) . . ?
C5 N6 C8 111.9(9) . . ?
C5 N6 C14 121.0(8) . . ?
C8 N6 C14 123.5(9) . . ?
C16 N7 C14 121.8(9) . . ?
C16 N7 C17 112.1(9) . . ?
C14 N7 C17 121.8(9) . . ?
C20 N8 C21 112.8(9) . . ?
C20 N8 C4 121.8(8) . . ?
C21 N8 C4 123.2(9) . . ?
C9 N9 C7 112.7(10) 2_755 2_755 ?
C9 N9 C12 122.6(9) 2_755 . ?
C7 N9 C12 123.5(9) 2_755 . ?
C20 N10 C15 112.2(9) . . ?
C20 N10 C3 121.7(8) . . ?
C15 N10 C3 124.2(9) . . ?
C13 N11 C11 113.0(10) . . ?
C13 N11 C1 122.6(8) . . ?
C11 N11 C1 121.9(9) . . ?
C9 N12 C3 123.2(9) . . ?
C9 N12 C11 111.9(10) . . ?
C3 N12 C11 124.4(10) . . ?
C13 N13 C7 112.8(9) . . ?
C13 N13 C12 121.3(8) . . ?
C7 N13 C12 123.5(9) . . ?
C18 N14 C19 112.2(9) . . ?
C18 N14 C10 120.9(8) . . ?
C19 N14 C10 124.4(9) . . ?
O3W Na1 O5 85.5(9) . . ?
O3W Na1 O2W 98.1(11) . . ?
O5 Na1 O2W 74.9(6) . . ?
O3W Na1 O1W 110.2(10) . . ?
O5 Na1 O1W 164.3(8) . . ?
O2W Na1 O1W 102.4(7) . . ?
O3W Na1 O7 159.9(12) . . ?
O5 Na1 O7 93.7(6) . . ?
O2W Na1 O7 101.2(7) . . ?
O1W Na1 O7 71.4(5) . . ?
O3W Na1 O4W 88.2(11) . . ?
O5 Na1 O4W 98.6(8) . . ?
O2W Na1 O4W 170.5(9) . . ?
O1W Na1 O4W 82.0(8) . . ?
O7 Na1 O4W 72.0(7) . . ?
O3W Na1 O6W 55.3(11) . . ?
O5 Na1 O6W 67.1(7) . . ?
O2W Na1 O6W 43.5(8) . . ?
O1W Na1 O6W 121.8(9) . . ?
O7 Na1 O6W 142.0(9) . . ?
O4W Na1 O6W 140.5(10) . . ?
O5W Na2 O9W 112.5(9) . . ?
O5W Na2 O4 94.8(8) . . ?
O9W Na2 O4 124.2(7) . . ?
O8W Na3 O8W 39.7(12) . 2_755 ?
O8W Na3 O3 145.3(10) . 3 ?
O8W Na3 O3 115.5(9) 2_755 3 ?
O8W Na3 Na3 38.4(7) . 2_755 ?
O8W Na3 Na3 34.2(7) 2_755 2_755 ?
O3 Na3 Na3 141.0(9) 3 2_755 ?
Na4 Na4 O9W 121.7(9) 7_646 4_645 ?
C6 O3 Na3 125.3(8) . 3_445 ?
C18 O4 Na2 160.5(7) . . ?
C9 O5 Na1 143.8(8) . . ?
C20 O7 Na1 141.3(7) . . ?
O8W O8W Na3 78.0(18) 2_755 . ?
O8W O8W Na3 62.3(15) 2_755 2_755 ?
Na3 O8W Na3 107.4(10) . 2_755 ?
Na2 O9W Na4 127.8(8) . 4_655 ?

_refine_diff_density_max         2.820
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.175

