# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1882019'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;Julius-Maximilians Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H64 B2 N4'
_chemical_formula_sum            'C48 H64 B2 N4'
_chemical_formula_weight         718.65

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'

_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                   19.783(13)
_cell_length_b                   11.805(10)
_cell_length_c                   21.269(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.95(2)
_cell_angle_gamma                90
_cell_volume                     4539(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    4770
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.81


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_T_max  0.7457
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0780
1.00 -1.00 -1.00 0.1030
-4.00 -4.00 3.00 0.1360
4.00 -2.00 -3.00 0.1010
-4.00 1.00 3.00 0.1280
1.00 -4.00 0.00 0.1190
0.00 -4.00 1.00 0.1230
-1.00 1.00 0.00 0.1220
-3.00 0.00 1.00 0.1360
3.00 0.00 -1.00 0.1020
1.00 -3.00 1.00 0.1270
1.00 -3.00 2.00 0.1320
4.00 -1.00 0.00 0.1270
4.00 -2.00 3.00 0.1280
2.00 -3.00 4.00 0.1330
0.00 -3.00 4.00 0.1320
2.00 3.00 -4.00 0.1020
-2.00 -3.00 4.00 0.1250
-2.00 -1.00 0.00 0.1230
2.00 1.00 0.00 0.0780
1.00 -1.00 4.00 0.1190
-1.00 0.00 -2.00 0.1220
-1.00 -1.00 2.00 0.1290
0.00 0.00 1.00 0.0990
0.00 0.00 -1.00 0.0850
0.00 -1.00 -4.00 0.0910
1.00 2.00 4.00 0.0810
-1.00 1.00 4.00 0.1010
-2.00 0.00 3.00 0.1190
-2.00 1.00 4.00 0.1140
2.00 3.00 0.00 0.0770
-3.00 2.00 1.00 0.1210
-2.00 0.00 1.00 0.1340
-4.00 1.00 1.00 0.1260
1.00 0.00 -3.00 0.0530
0.00 -1.00 -2.00 0.0880

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            16611
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4641
_reflns_number_gt                3212
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+2.7615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4641
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
N1 N 0.33607(7) 0.60452(12) 0.74219(7) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.37940(9) 0.66535(13) 0.71713(8) 0.0261(4) Uani 1 1 d . . . . .
B1 B 0.46002(11) 0.65691(16) 0.73860(10) 0.0291(4) Uani 1 1 d . . . . .
C2 C 0.25701(9) 0.62726(17) 0.70271(10) 0.0364(4) Uani 1 1 d . . . . .
H2A H 0.2308 0.6365 0.7334 0.044 Uiso 1 1 calc R U . . .
H2B H 0.2331 0.5659 0.6693 0.044 Uiso 1 1 calc R U . . .
N2 N 0.33295(8) 0.73832(12) 0.66828(8) 0.0310(3) Uani 1 1 d . . . . .
C4 C 0.36131(9) 0.49989(15) 0.77831(9) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.25852(10) 0.73748(18) 0.66641(10) 0.0395(5) Uani 1 1 d . . . . .
H3A H 0.2207 0.7376 0.6185 0.047 Uiso 1 1 calc R U . . .
H3B H 0.2503 0.8035 0.6912 0.047 Uiso 1 1 calc R U . . .
C6 C 0.39258(10) 0.30362(16) 0.78040(12) 0.0417(5) Uani 1 1 d . . . . .
H6 H 0.3962 0.2366 0.7572 0.050 Uiso 1 1 calc R U . . .
C5 C 0.36676(9) 0.40324(15) 0.74294(10) 0.0337(4) Uani 1 1 d . . . . .
C9 C 0.38072(9) 0.49905(16) 0.84968(9) 0.0337(4) Uani 1 1 d . . . . .
C8 C 0.40703(10) 0.39699(18) 0.88467(10) 0.0419(5) Uani 1 1 d . . . . .
H8 H 0.4211 0.3938 0.9330 0.050 Uiso 1 1 calc R U . . .
C7 C 0.41285(11) 0.30098(17) 0.85027(12) 0.0458(5) Uani 1 1 d . . . . .
H7 H 0.4310 0.2327 0.8750 0.055 Uiso 1 1 calc R U . . .
C10 C 0.34639(10) 0.40351(17) 0.66570(10) 0.0407(5) Uani 1 1 d . . . . .
H10 H 0.3301 0.4819 0.6483 0.049 Uiso 1 1 calc R U . . .
C11 C 0.28200(13) 0.3229(2) 0.62758(13) 0.0634(7) Uani 1 1 d . . . . .
H11A H 0.2694 0.3269 0.5781 0.095 Uiso 1 1 calc R U . . .
H11B H 0.2390 0.3450 0.6365 0.095 Uiso 1 1 calc R U . . .
H11C H 0.2965 0.2453 0.6438 0.095 Uiso 1 1 calc R U . . .
C12 C 0.41375(12) 0.37438(18) 0.65040(11) 0.0479(5) Uani 1 1 d . . . . .
H12A H 0.4000 0.3784 0.6007 0.072 Uiso 1 1 calc R U . . .
H12B H 0.4307 0.2976 0.6668 0.072 Uiso 1 1 calc R U . . .
H12C H 0.4536 0.4286 0.6739 0.072 Uiso 1 1 calc R U . . .
C13 C 0.37580(11) 0.60578(18) 0.88690(9) 0.0415(5) Uani 1 1 d . . . . .
H13 H 0.3395 0.6574 0.8523 0.050 Uiso 1 1 calc R U . . .
C14 C 0.45032(15) 0.6652(3) 0.91511(14) 0.0736(8) Uani 1 1 d . . . . .
H14A H 0.4674 0.6752 0.8782 0.110 Uiso 1 1 calc R U . . .
H14B H 0.4863 0.6194 0.9520 0.110 Uiso 1 1 calc R U . . .
H14C H 0.4454 0.7395 0.9334 0.110 Uiso 1 1 calc R U . . .
C15 C 0.34811(16) 0.5842(2) 0.94361(12) 0.0658(7) Uani 1 1 d . . . . .
H15A H 0.3000 0.5461 0.9238 0.099 Uiso 1 1 calc R U . . .
H15B H 0.3430 0.6566 0.9638 0.099 Uiso 1 1 calc R U . . .
H15C H 0.3837 0.5362 0.9794 0.099 Uiso 1 1 calc R U . . .
C16 C 0.35848(9) 0.82363(15) 0.63540(9) 0.0321(4) Uani 1 1 d . . . . .
C17 C 0.38029(12) 0.92945(17) 0.66641(11) 0.0447(5) Uani 1 1 d . . . . .
C18 C 0.40145(13) 1.01142(18) 0.63116(13) 0.0540(6) Uani 1 1 d . . . . .
H18 H 0.4160 1.0840 0.6515 0.065 Uiso 1 1 calc R U . . .
C19 C 0.40205(12) 0.99080(18) 0.56767(12) 0.0493(5) Uani 1 1 d . . . . .
C20 C 0.38289(11) 0.88340(18) 0.53958(10) 0.0441(5) Uani 1 1 d . . . . .
H20 H 0.3847 0.8674 0.4965 0.053 Uiso 1 1 calc R U . . .
C21 C 0.36101(10) 0.79840(16) 0.57278(9) 0.0342(4) Uani 1 1 d . . . . .
C22 C 0.38319(17) 0.9526(2) 0.73744(13) 0.0695(7) Uani 1 1 d . . . . .
H22A H 0.4051 1.0273 0.7531 0.104 Uiso 1 1 calc R U . . .
H22B H 0.4133 0.8945 0.7695 0.104 Uiso 1 1 calc R U . . .
H22C H 0.3330 0.9509 0.7358 0.104 Uiso 1 1 calc R U . . .
C23 C 0.42427(16) 1.0820(2) 0.52953(15) 0.0761(8) Uani 1 1 d . . . . .
H23A H 0.4767 1.0735 0.5388 0.114 Uiso 1 1 calc R U . . .
H23B H 0.4160 1.1568 0.5451 0.114 Uiso 1 1 calc R U . . .
H23C H 0.3945 1.0747 0.4800 0.114 Uiso 1 1 calc R U . . .
C24 C 0.34198(12) 0.68170(17) 0.54315(10) 0.0431(5) Uani 1 1 d . . . . .
H24A H 0.2914 0.6629 0.5370 0.065 Uiso 1 1 calc R U . . .
H24B H 0.3765 0.6269 0.5746 0.065 Uiso 1 1 calc R U . . .
H24C H 0.3455 0.6789 0.4985 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.380(2) . ?
N1 C4 1.433(2) . ?
N1 C2 1.469(2) . ?
C1 N2 1.375(2) . ?
C1 B1 1.473(3) . ?
B1 B1 1.454(4) 2_656 ?
C2 C3 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 C16 1.430(2) . ?
N2 C3 1.457(2) . ?
C4 C5 1.395(3) . ?
C4 C9 1.407(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 C7 1.373(3) . ?
C6 C5 1.396(3) . ?
C6 H6 0.9500 . ?
C5 C10 1.524(3) . ?
C9 C8 1.401(3) . ?
C9 C13 1.512(3) . ?
C8 C7 1.379(3) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.532(3) . ?
C10 C12 1.534(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(3) . ?
C13 C15 1.535(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.385(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.513(3) . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C23 1.517(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.498(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
C1 N1 C4 121.30(14) . . ?
C1 N1 C2 111.61(14) . . ?
C4 N1 C2 121.50(14) . . ?
N2 C1 N1 106.77(14) . . ?
N2 C1 B1 125.71(15) . . ?
N1 C1 B1 127.52(15) . . ?
B1 B1 C1 175.92(12) 2_656 . ?
N1 C2 C3 102.18(14) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C1 N2 C16 123.40(15) . . ?
C1 N2 C3 111.98(14) . . ?
C16 N2 C3 123.03(14) . . ?
C5 C4 C9 121.95(16) . . ?
C5 C4 N1 120.16(16) . . ?
C9 C4 N1 117.88(15) . . ?
N2 C3 C2 102.71(14) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C7 C6 C5 121.01(19) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C4 C5 C6 118.16(18) . . ?
C4 C5 C10 122.34(16) . . ?
C6 C5 C10 119.49(17) . . ?
C8 C9 C4 117.34(17) . . ?
C8 C9 C13 121.84(17) . . ?
C4 C9 C13 120.79(16) . . ?
C7 C8 C9 121.20(19) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C6 C7 C8 120.32(18) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C5 C10 C11 111.61(18) . . ?
C5 C10 C12 110.85(16) . . ?
C11 C10 C12 110.84(18) . . ?
C5 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 109.47(18) . . ?
C9 C13 C15 113.11(18) . . ?
C14 C13 C15 111.4(2) . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.43(17) . . ?
C21 C16 N2 118.46(17) . . ?
C17 C16 N2 120.12(17) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 C22 121.0(2) . . ?
C16 C17 C22 120.80(19) . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.31(19) . . ?
C18 C19 C23 121.3(2) . . ?
C20 C19 C23 120.4(2) . . ?
C19 C20 C21 121.79(19) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 118.19(18) . . ?
C16 C21 C24 120.07(16) . . ?
C20 C21 C24 121.73(18) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N2 161.46(14) . . . . ?
C2 N1 C1 N2 7.51(18) . . . . ?
C4 N1 C1 B1 -19.6(3) . . . . ?
C2 N1 C1 B1 -173.56(17) . . . . ?
C1 N1 C2 C3 -18.32(19) . . . . ?
C4 N1 C2 C3 -172.21(15) . . . . ?
N1 C1 N2 C16 173.53(15) . . . . ?
B1 C1 N2 C16 -5.4(3) . . . . ?
N1 C1 N2 C3 7.56(19) . . . . ?
B1 C1 N2 C3 -171.41(17) . . . . ?
C1 N1 C4 C5 -71.1(2) . . . . ?
C2 N1 C4 C5 80.3(2) . . . . ?
C1 N1 C4 C9 108.30(18) . . . . ?
C2 N1 C4 C9 -100.30(19) . . . . ?
C1 N2 C3 C2 -18.5(2) . . . . ?
C16 N2 C3 C2 175.47(16) . . . . ?
N1 C2 C3 N2 20.90(18) . . . . ?
C9 C4 C5 C6 -0.2(2) . . . . ?
N1 C4 C5 C6 179.13(15) . . . . ?
C9 C4 C5 C10 -179.55(16) . . . . ?
N1 C4 C5 C10 -0.2(2) . . . . ?
C7 C6 C5 C4 -0.7(3) . . . . ?
C7 C6 C5 C10 178.65(16) . . . . ?
C5 C4 C9 C8 0.9(2) . . . . ?
N1 C4 C9 C8 -178.47(15) . . . . ?
C5 C4 C9 C13 178.68(16) . . . . ?
N1 C4 C9 C13 -0.7(2) . . . . ?
C4 C9 C8 C7 -0.7(3) . . . . ?
C13 C9 C8 C7 -178.45(17) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C4 C5 C10 C11 -117.8(2) . . . . ?
C6 C5 C10 C11 62.8(2) . . . . ?
C4 C5 C10 C12 118.07(19) . . . . ?
C6 C5 C10 C12 -61.3(2) . . . . ?
C8 C9 C13 C14 84.3(2) . . . . ?
C4 C9 C13 C14 -93.4(2) . . . . ?
C8 C9 C13 C15 -40.6(3) . . . . ?
C4 C9 C13 C15 141.70(19) . . . . ?
C1 N2 C16 C21 94.3(2) . . . . ?
C3 N2 C16 C21 -101.2(2) . . . . ?
C1 N2 C16 C17 -85.5(2) . . . . ?
C3 N2 C16 C17 78.9(2) . . . . ?
C21 C16 C17 C18 3.0(3) . . . . ?
N2 C16 C17 C18 -177.09(18) . . . . ?
C21 C16 C17 C22 -174.9(2) . . . . ?
N2 C16 C17 C22 4.9(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C22 C17 C18 C19 177.4(2) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C17 C18 C19 C23 179.1(2) . . . . ?
C18 C19 C20 C21 2.1(3) . . . . ?
C23 C19 C20 C21 -178.9(2) . . . . ?
C17 C16 C21 C20 -2.8(3) . . . . ?
N2 C16 C21 C20 177.28(16) . . . . ?
C17 C16 C21 C24 175.98(18) . . . . ?
N2 C16 C21 C24 -3.9(2) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C19 C20 C21 C24 -178.60(19) . . . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1882020'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;Julius-Maximilians Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H68 B4 N4 O4'
_chemical_formula_sum            'C58 H68 B4 N4 O4'
_chemical_formula_weight         928.40

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                   10.9190(4)
_cell_length_b                   11.0985(4)
_cell_length_c                   12.1024(5)
_cell_angle_alpha                73.5300(10)
_cell_angle_beta                 80.5900(10)
_cell_angle_gamma                64.8320(10)
_cell_volume                     1271.37(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9431
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.68


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.245
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            37692
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5176
_reflns_number_gt                3534
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.7219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5176
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
O1 O 0.72902(13) 0.43537(14) 0.64214(11) 0.0219(3) Uani 1 1 d . . . . .
B1 B 0.6263(2) 0.3852(2) 0.6513(2) 0.0202(5) Uani 1 1 d . . . . .
O2 O 0.64521(13) 0.28129(14) 0.75679(12) 0.0238(3) Uani 1 1 d . . . . .
B2 B 0.5163(2) 0.4331(2) 0.5525(2) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.32128(15) 0.35062(16) 0.62863(14) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.45801(15) 0.25256(16) 0.49676(14) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.80546(19) 0.3635(2) 0.73719(17) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.28033(19) 0.4047(2) 0.73052(17) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.43374(19) 0.34320(19) 0.56074(16) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.75563(19) 0.2700(2) 0.80607(18) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.58332(19) 0.1876(2) 0.43458(18) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.19596(19) 0.5432(2) 0.72281(18) 0.0216(5) Uani 1 1 d . . . . .
C7 C 0.6957(2) 0.0884(2) 0.49788(18) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.8133(2) 0.0210(2) 0.4368(2) 0.0262(5) Uani 1 1 d . . . . .
H00C H 0.8917 -0.0433 0.4775 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2582(2) 0.2658(2) 0.60773(18) 0.0215(5) Uani 1 1 d . . . . .
H00A H 0.1693 0.3235 0.5731 0.026 Uiso 1 1 calc R U . . .
H00B H 0.2458 0.2019 0.6802 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9164(2) 0.3748(2) 0.76650(18) 0.0250(5) Uani 1 1 d . . . . .
H00E H 0.9507 0.4391 0.7191 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1536(2) 0.6458(2) 0.60941(18) 0.0231(5) Uani 1 1 d . . . . .
H00D H 0.2329 0.6287 0.5539 0.028 Uiso 1 1 calc R U . . .
H00F H 0.1261 0.7388 0.6209 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3215(2) 0.3116(2) 0.83680(18) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.9759(2) 0.2878(2) 0.86863(19) 0.0266(5) Uani 1 1 d . . . . .
H00H H 1.0522 0.2931 0.8917 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4133(2) 0.1617(2) 0.84797(19) 0.0256(5) Uani 1 1 d . . . . .
H00G H 0.4968 0.1413 0.8848 0.031 Uiso 1 1 calc R U . . .
H00I H 0.4399 0.1445 0.7698 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8179(2) 0.0461(2) 0.3179(2) 0.0296(5) Uani 1 1 d . . . . .
H00J H 0.8989 -0.0006 0.2776 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5848(2) 0.2111(2) 0.31511(18) 0.0247(5) Uani 1 1 d . . . . .
C17 C 0.3596(2) 0.1884(2) 0.52413(18) 0.0239(5) Uani 1 1 d . . . . .
H00K H 0.4035 0.0893 0.5606 0.029 Uiso 1 1 calc R U . . .
H00L H 0.3157 0.2006 0.4540 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0377(2) 0.6427(2) 0.5565(2) 0.0289(5) Uani 1 1 d . . . . .
H00M H 0.0164 0.7122 0.4834 0.043 Uiso 1 1 calc R U . . .
H00N H -0.0424 0.6619 0.6097 0.043 Uiso 1 1 calc R U . . .
H00O H 0.0647 0.5518 0.5425 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8138(2) 0.1832(2) 0.90686(19) 0.0290(5) Uani 1 1 d . . . . .
H00P H 0.7791 0.1191 0.9537 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6862(2) 0.0500(2) 0.62802(19) 0.0282(5) Uani 1 1 d . . . . .
H00Q H 0.6345 0.1351 0.6551 0.034 Uiso 1 1 calc R U . . .
H00R H 0.6331 -0.0074 0.6529 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9264(2) 0.1936(2) 0.93737(19) 0.0295(5) Uani 1 1 d . . . . .
H00S H 0.9697 0.1350 1.0063 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3483(2) 0.0640(2) 0.91859(19) 0.0303(5) Uani 1 1 d . . . . .
H00T H 0.4134 -0.0310 0.9238 0.045 Uiso 1 1 calc R U . . .
H00U H 0.2677 0.0806 0.8809 0.045 Uiso 1 1 calc R U . . .
H00V H 0.3220 0.0798 0.9963 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2772(2) 0.3600(2) 0.93672(19) 0.0295(5) Uani 1 1 d . . . . .
H00W H 0.3050 0.2987 1.0095 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1540(2) 0.5858(2) 0.82566(19) 0.0295(5) Uani 1 1 d . . . . .
H00X H 0.0969 0.6792 0.8230 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4621(2) 0.3074(2) 0.24539(19) 0.0307(5) Uani 1 1 d . . . . .
H00Y H 0.3893 0.3567 0.2968 0.037 Uiso 1 1 calc R U . . .
H00Z H 0.4288 0.2526 0.2161 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7049(2) 0.1389(2) 0.2579(2) 0.0292(5) Uani 1 1 d . . . . .
H010 H 0.7085 0.1542 0.1763 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1934(2) 0.4958(2) 0.9313(2) 0.0337(6) Uani 1 1 d . . . . .
H011 H 0.1628 0.5274 1.0001 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4893(3) 0.4120(3) 0.1440(2) 0.0436(7) Uani 1 1 d . . . . .
H012 H 0.4050 0.4732 0.1049 0.065 Uiso 1 1 calc R U . . .
H013 H 0.5567 0.3644 0.0897 0.065 Uiso 1 1 calc R U . . .
H014 H 0.5238 0.4659 0.1719 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8179(3) -0.0256(4) 0.6877(3) 0.0752(11) Uani 1 1 d . . . . .
H015 H 0.7995 -0.0379 0.7713 0.113 Uiso 1 1 calc R U . . .
H016 H 0.8741 0.0273 0.6612 0.113 Uiso 1 1 calc R U . . .
H017 H 0.8657 -0.1156 0.6696 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.372(2) . ?
O1 B1 1.427(3) . ?
B1 O2 1.432(3) . ?
B1 B2 1.650(3) . ?
O2 C4 1.374(2) . ?
B2 C3 1.580(3) . ?
B2 B2 1.605(5) 2_666 ?
N1 C3 1.346(2) . ?
N1 C2 1.446(2) . ?
N1 C9 1.473(2) . ?
N2 C3 1.353(2) . ?
N2 C5 1.446(2) . ?
N2 C17 1.473(2) . ?
C1 C10 1.380(3) . ?
C1 C4 1.382(3) . ?
C2 C6 1.401(3) . ?
C2 C12 1.402(3) . ?
C4 C19 1.373(3) . ?
C5 C16 1.393(3) . ?
C5 C7 1.409(3) . ?
C6 C24 1.395(3) . ?
C6 C11 1.506(3) . ?
C7 C8 1.393(3) . ?
C7 C20 1.509(3) . ?
C8 C15 1.383(3) . ?
C8 H00C 0.9500 . ?
C9 C17 1.518(3) . ?
C9 H00A 0.9900 . ?
C9 H00B 0.9900 . ?
C10 C13 1.391(3) . ?
C10 H00E 0.9500 . ?
C11 C18 1.525(3) . ?
C11 H00D 0.9900 . ?
C11 H00F 0.9900 . ?
C12 C23 1.393(3) . ?
C12 C14 1.513(3) . ?
C13 C21 1.384(3) . ?
C13 H00H 0.9500 . ?
C14 C22 1.530(3) . ?
C14 H00G 0.9900 . ?
C14 H00I 0.9900 . ?
C15 C26 1.377(3) . ?
C15 H00J 0.9500 . ?
C16 C26 1.402(3) . ?
C16 C25 1.513(3) . ?
C17 H00K 0.9900 . ?
C17 H00L 0.9900 . ?
C18 H00M 0.9800 . ?
C18 H00N 0.9800 . ?
C18 H00O 0.9800 . ?
C19 C21 1.398(3) . ?
C19 H00P 0.9500 . ?
C20 C29 1.504(3) . ?
C20 H00Q 0.9900 . ?
C20 H00R 0.9900 . ?
C21 H00S 0.9500 . ?
C22 H00T 0.9800 . ?
C22 H00U 0.9800 . ?
C22 H00V 0.9800 . ?
C23 C27 1.380(3) . ?
C23 H00W 0.9500 . ?
C24 C27 1.381(3) . ?
C24 H00X 0.9500 . ?
C25 C28 1.519(3) . ?
C25 H00Y 0.9900 . ?
C25 H00Z 0.9900 . ?
C26 H010 0.9500 . ?
C27 H011 0.9500 . ?
C28 H012 0.9800 . ?
C28 H013 0.9800 . ?
C28 H014 0.9800 . ?
C29 H015 0.9800 . ?
C29 H016 0.9800 . ?
C29 H017 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 B1 107.34(15) . . ?
O1 B1 O2 106.65(17) . . ?
O1 B1 B2 125.08(18) . . ?
O2 B1 B2 128.13(18) . . ?
C4 O2 B1 107.24(15) . . ?
C3 B2 B2 116.2(2) . 2_666 ?
C3 B2 B1 118.64(17) . . ?
B2 B2 B1 125.1(2) 2_666 . ?
C3 N1 C2 125.97(16) . . ?
C3 N1 C9 112.57(15) . . ?
C2 N1 C9 119.79(15) . . ?
C3 N2 C5 126.81(16) . . ?
C3 N2 C17 112.61(15) . . ?
C5 N2 C17 117.99(15) . . ?
O1 C1 C10 128.90(19) . . ?
O1 C1 C4 109.52(16) . . ?
C10 C1 C4 121.58(19) . . ?
C6 C2 C12 121.86(19) . . ?
C6 C2 N1 120.70(18) . . ?
C12 C2 N1 117.33(17) . . ?
N1 C3 N2 108.28(16) . . ?
N1 C3 B2 125.14(17) . . ?
N2 C3 B2 126.46(17) . . ?
C19 C4 O2 128.79(19) . . ?
C19 C4 C1 121.98(19) . . ?
O2 C4 C1 109.23(17) . . ?
C16 C5 C7 121.55(18) . . ?
C16 C5 N2 119.21(18) . . ?
C7 C5 N2 118.70(18) . . ?
C24 C6 C2 117.33(19) . . ?
C24 C6 C11 119.90(18) . . ?
C2 C6 C11 122.75(18) . . ?
C8 C7 C5 118.02(19) . . ?
C8 C7 C20 120.90(19) . . ?
C5 C7 C20 120.96(18) . . ?
C15 C8 C7 121.1(2) . . ?
C15 C8 H00C 119.5 . . ?
C7 C8 H00C 119.5 . . ?
N1 C9 C17 103.17(15) . . ?
N1 C9 H00A 111.1 . . ?
C17 C9 H00A 111.1 . . ?
N1 C9 H00B 111.1 . . ?
C17 C9 H00B 111.1 . . ?
H00A C9 H00B 109.1 . . ?
C1 C10 C13 117.0(2) . . ?
C1 C10 H00E 121.5 . . ?
C13 C10 H00E 121.5 . . ?
C6 C11 C18 114.67(17) . . ?
C6 C11 H00D 108.6 . . ?
C18 C11 H00D 108.6 . . ?
C6 C11 H00F 108.6 . . ?
C18 C11 H00F 108.6 . . ?
H00D C11 H00F 107.6 . . ?
C23 C12 C2 118.33(19) . . ?
C23 C12 C14 118.52(19) . . ?
C2 C12 C14 123.15(18) . . ?
C21 C13 C10 121.48(19) . . ?
C21 C13 H00H 119.3 . . ?
C10 C13 H00H 119.3 . . ?
C12 C14 C22 113.61(17) . . ?
C12 C14 H00G 108.8 . . ?
C22 C14 H00G 108.8 . . ?
C12 C14 H00I 108.8 . . ?
C22 C14 H00I 108.8 . . ?
H00G C14 H00I 107.7 . . ?
C26 C15 C8 120.0(2) . . ?
C26 C15 H00J 120.0 . . ?
C8 C15 H00J 120.0 . . ?
C5 C16 C26 118.04(19) . . ?
C5 C16 C25 123.06(19) . . ?
C26 C16 C25 118.87(19) . . ?
N2 C17 C9 102.81(15) . . ?
N2 C17 H00K 111.2 . . ?
C9 C17 H00K 111.2 . . ?
N2 C17 H00L 111.2 . . ?
C9 C17 H00L 111.2 . . ?
H00K C17 H00L 109.1 . . ?
C11 C18 H00M 109.5 . . ?
C11 C18 H00N 109.5 . . ?
H00M C18 H00N 109.5 . . ?
C11 C18 H00O 109.5 . . ?
H00M C18 H00O 109.5 . . ?
H00N C18 H00O 109.5 . . ?
C4 C19 C21 117.0(2) . . ?
C4 C19 H00P 121.5 . . ?
C21 C19 H00P 121.5 . . ?
C29 C20 C7 116.7(2) . . ?
C29 C20 H00Q 108.1 . . ?
C7 C20 H00Q 108.1 . . ?
C29 C20 H00R 108.1 . . ?
C7 C20 H00R 108.1 . . ?
H00Q C20 H00R 107.3 . . ?
C13 C21 C19 121.0(2) . . ?
C13 C21 H00S 119.5 . . ?
C19 C21 H00S 119.5 . . ?
C14 C22 H00T 109.5 . . ?
C14 C22 H00U 109.5 . . ?
H00T C22 H00U 109.5 . . ?
C14 C22 H00V 109.5 . . ?
H00T C22 H00V 109.5 . . ?
H00U C22 H00V 109.5 . . ?
C27 C23 C12 120.8(2) . . ?
C27 C23 H00W 119.6 . . ?
C12 C23 H00W 119.6 . . ?
C27 C24 C6 121.8(2) . . ?
C27 C24 H00X 119.1 . . ?
C6 C24 H00X 119.1 . . ?
C16 C25 C28 113.88(19) . . ?
C16 C25 H00Y 108.8 . . ?
C28 C25 H00Y 108.8 . . ?
C16 C25 H00Z 108.8 . . ?
C28 C25 H00Z 108.8 . . ?
H00Y C25 H00Z 107.7 . . ?
C15 C26 C16 121.1(2) . . ?
C15 C26 H010 119.4 . . ?
C16 C26 H010 119.4 . . ?
C23 C27 C24 119.9(2) . . ?
C23 C27 H011 120.1 . . ?
C24 C27 H011 120.1 . . ?
C25 C28 H012 109.5 . . ?
C25 C28 H013 109.5 . . ?
H012 C28 H013 109.5 . . ?
C25 C28 H014 109.5 . . ?
H012 C28 H014 109.5 . . ?
H013 C28 H014 109.5 . . ?
C20 C29 H015 109.5 . . ?
C20 C29 H016 109.5 . . ?
H015 C29 H016 109.5 . . ?
C20 C29 H017 109.5 . . ?
H015 C29 H017 109.5 . . ?
H016 C29 H017 109.5 . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1882022'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;Julius-Maximilians Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H84 B4 N4 O4'
_chemical_formula_sum            'C72 H84 B4 N4 O4'
_chemical_formula_weight         1112.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.5163(5)
_cell_length_b                   12.3887(7)
_cell_length_c                   13.5117(7)
_cell_angle_alpha                88.943(2)
_cell_angle_beta                 84.495(2)
_cell_angle_gamma                65.880(2)
_cell_volume                     1598.83(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.66


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.703
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            57838
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6531
_reflns_number_gt                4945
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+0.6405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6531
_refine_ls_number_parameters     622
_refine_ls_number_restraints     1254
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.006
_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
O1 O 0.46531(11) 0.59542(10) 0.74540(7) 0.0259(3) Uani 1 1 d . . . . .
B3 B 0.43091(17) 0.55531(14) 0.65777(12) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.31317(10) 0.52845(9) 0.68581(7) 0.0227(2) Uani 1 1 d . . . . .
B4 B 0.50732(17) 0.54034(14) 0.54316(12) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.28216(16) 0.54841(14) 0.78641(11) 0.0233(3) Uani 1 1 d . . . . .
C5 C 0.37350(16) 0.58943(14) 0.82258(11) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.18223(18) 0.52895(17) 0.84776(12) 0.0354(4) Uani 1 1 d . . . . .
H009 H 0.1201 0.5005 0.8226 0.042 Uiso 1 1 calc R U . . .
C3 C 0.36831(19) 0.61383(17) 0.92218(12) 0.0352(4) Uani 1 1 d . . . . .
H00A H 0.4308 0.6424 0.9467 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2670(2) 0.59472(19) 0.98539(12) 0.0392(4) Uani 1 1 d . . . . .
H00B H 0.2601 0.6105 1.0547 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1763(2) 0.55305(19) 0.94894(13) 0.0413(5) Uani 1 1 d . . . . .
H00I H 0.1086 0.5406 0.9939 0.050 Uiso 1 1 calc R U . . .
N1_1 N 0.5948(5) 0.6910(5) 0.4577(5) 0.0221(8) Uani 0.563(3) 1 d . U P A 1
N2_1 N 0.7334(5) 0.5730(3) 0.5328(4) 0.0215(7) Uani 0.563(3) 1 d . U P A 1
C1_1 C 0.6192(8) 0.5947(7) 0.5134(8) 0.0185(9) Uani 0.563(3) 1 d . U P A 1
C2_1 C 0.8382(4) 0.5992(4) 0.4704(3) 0.0301(8) Uani 0.563(3) 1 d . U P A 1
H2A_1 H 0.8936 0.5360 0.4204 0.036 Uiso 0.563(3) 1 calc R U P A 1
H2AB_1 H 0.9006 0.6202 0.5090 0.036 Uiso 0.563(3) 1 calc R U P A 1
C3_1 C 0.7251(4) 0.7061(4) 0.4268(3) 0.0310(8) Uani 0.563(3) 1 d . U P A 1
H3A_1 H 0.7214 0.7810 0.4542 0.037 Uiso 0.563(3) 1 calc R U P A 1
H3AB_1 H 0.7419 0.7057 0.3534 0.037 Uiso 0.563(3) 1 calc R U P A 1
C4_1 C 0.4607(5) 0.7894(6) 0.4489(4) 0.0241(8) Uani 0.563(3) 1 d . U P A 1
C5_1 C 0.4120(6) 0.8155(7) 0.3554(5) 0.0268(9) Uani 0.563(3) 1 d . U P A 1
C6_1 C 0.2642(5) 0.9077(4) 0.3252(3) 0.0334(8) Uani 0.563(3) 1 d . U P A 1
H6_1 H 0.2385 0.9132 0.2592 0.040 Uiso 0.563(3) 1 calc R U P A 1
C7_1 C 0.1763(4) 0.9790(3) 0.4028(3) 0.0382(7) Uani 0.563(3) 1 d . U P A 1
H7_1 H 0.0898 1.0412 0.3902 0.046 Uiso 0.563(3) 1 calc R U P A 1
C8_1 C 0.2146(4) 0.9595(3) 0.4982(3) 0.0343(7) Uani 0.563(3) 1 d . U P A 1
H8_1 H 0.1535 1.0092 0.5507 0.041 Uiso 0.563(3) 1 calc R U P A 1
C9_1 C 0.3406(4) 0.8689(3) 0.5202(3) 0.0268(6) Uani 0.563(3) 1 d . U P A 1
C10_1 C 0.4798(15) 0.7381(13) 0.2607(10) 0.0257(10) Uani 0.563(3) 1 d . U P A 1
H10_1 H 0.5566 0.6647 0.2824 0.031 Uiso 0.563(3) 1 calc R U P A 1
C11_1 C 0.3839(11) 0.6990(11) 0.2145(7) 0.0335(15) Uani 0.563(3) 1 d . U P A 1
H11A_1 H 0.4344 0.6465 0.1573 0.050 Uiso 0.563(3) 1 calc R U P A 1
H11B_1 H 0.3058 0.7680 0.1923 0.050 Uiso 0.563(3) 1 calc R U P A 1
H11C_1 H 0.3477 0.6563 0.2632 0.050 Uiso 0.563(3) 1 calc R U P A 1
C12_1 C 0.5532(13) 0.8000(10) 0.1847(11) 0.0317(16) Uani 0.563(3) 1 d . U P A 1
H12A_1 H 0.6097 0.7435 0.1313 0.047 Uiso 0.563(3) 1 calc R U P A 1
H12B_1 H 0.6135 0.8258 0.2198 0.047 Uiso 0.563(3) 1 calc R U P A 1
H12C_1 H 0.4814 0.8687 0.1562 0.047 Uiso 0.563(3) 1 calc R U P A 1
C13_1 C 0.3807(4) 0.8561(3) 0.6262(2) 0.0292(6) Uani 0.563(3) 1 d . U P A 1
H13_1 H 0.4586 0.7763 0.6316 0.035 Uiso 0.563(3) 1 calc R U P A 1
C14_1 C 0.2579(4) 0.8649(3) 0.7022(3) 0.0384(8) Uani 0.563(3) 1 d . U P A 1
H14A_1 H 0.2905 0.8482 0.7687 0.058 Uiso 0.563(3) 1 calc R U P A 1
H14B_1 H 0.2217 0.8074 0.6842 0.058 Uiso 0.563(3) 1 calc R U P A 1
H14C_1 H 0.1835 0.9449 0.7022 0.058 Uiso 0.563(3) 1 calc R U P A 1
C15_1 C 0.4338(5) 0.9505(3) 0.6522(3) 0.0458(9) Uani 0.563(3) 1 d . U P A 1
H15A_1 H 0.4665 0.9364 0.7187 0.069 Uiso 0.563(3) 1 calc R U P A 1
H15B_1 H 0.3574 1.0293 0.6509 0.069 Uiso 0.563(3) 1 calc R U P A 1
H15C_1 H 0.5113 0.9456 0.6033 0.069 Uiso 0.563(3) 1 calc R U P A 1
C16_1 C 0.8022(4) 0.4863(3) 0.6040(3) 0.0204(7) Uani 0.563(3) 1 d . U P A 1
C17_1 C 0.8705(5) 0.3666(4) 0.5777(3) 0.0217(8) Uani 0.563(3) 1 d . U P A 1
C18_1 C 0.9435(4) 0.2880(3) 0.6495(3) 0.0261(7) Uani 0.563(3) 1 d . U P A 1
H18_1 H 0.9877 0.2058 0.6334 0.031 Uiso 0.563(3) 1 calc R U P A 1
C19_1 C 0.9531(4) 0.3266(5) 0.7432(3) 0.0247(7) Uani 0.563(3) 1 d . U P A 1
C20_1 C 0.8859(4) 0.4464(4) 0.7653(3) 0.0244(7) Uani 0.563(3) 1 d . U P A 1
H20_1 H 0.8923 0.4741 0.8289 0.029 Uiso 0.563(3) 1 calc R U P A 1
C21_1 C 0.8093(4) 0.5280(4) 0.6984(3) 0.0219(7) Uani 0.563(3) 1 d . U P A 1
C22_1 C 0.7378(4) 0.6576(4) 0.7282(3) 0.0307(9) Uani 0.563(3) 1 d . U P A 1
H22A_1 H 0.7254 0.6658 0.8009 0.046 Uiso 0.563(3) 1 calc R U P A 1
H22B_1 H 0.6461 0.6926 0.7020 0.046 Uiso 0.563(3) 1 calc R U P A 1
H22C_1 H 0.7955 0.6985 0.7010 0.046 Uiso 0.563(3) 1 calc R U P A 1
C23_1 C 0.8695(7) 0.3205(5) 0.4763(5) 0.0293(11) Uani 0.563(3) 1 d . U P A 1
H23A_1 H 0.9458 0.2418 0.4654 0.044 Uiso 0.563(3) 1 calc R U P A 1
H23B_1 H 0.8822 0.3743 0.4261 0.044 Uiso 0.563(3) 1 calc R U P A 1
H23C_1 H 0.7798 0.3154 0.4712 0.044 Uiso 0.563(3) 1 calc R U P A 1
C24_1 C 1.0362(5) 0.2395(4) 0.8173(3) 0.0385(9) Uani 0.563(3) 1 d . U P A 1
H24A_1 H 1.1011 0.2677 0.8435 0.058 Uiso 0.563(3) 1 calc R U P A 1
H24B_1 H 1.0891 0.1621 0.7843 0.058 Uiso 0.563(3) 1 calc R U P A 1
H24C_1 H 0.9721 0.2323 0.8720 0.058 Uiso 0.563(3) 1 calc R U P A 1
N1_11 N 0.5625(6) 0.7110(6) 0.4573(6) 0.0197(9) Uani 0.437(3) 1 d . U P A 2
N2_11 N 0.7593(6) 0.5365(4) 0.5244(5) 0.0213(8) Uani 0.437(3) 1 d . U P A 2
C1_11 C 0.5964(10) 0.6107(10) 0.5111(11) 0.0199(11) Uani 0.437(3) 1 d . U P A 2
C2_11 C 0.6799(5) 0.7474(4) 0.4398(4) 0.0230(9) Uani 0.437(3) 1 d . U P A 2
H2A_11 H 0.6583 0.8233 0.4747 0.028 Uiso 0.437(3) 1 calc R U P A 2
H2AB_11 H 0.7018 0.7556 0.3679 0.028 Uiso 0.437(3) 1 calc R U P A 2
C3_11 C 0.7996(5) 0.6475(4) 0.4822(4) 0.0223(8) Uani 0.437(3) 1 d . U P A 2
H3A_11 H 0.8306 0.6793 0.5374 0.027 Uiso 0.437(3) 1 calc R U P A 2
H3AB_11 H 0.8792 0.6159 0.4300 0.027 Uiso 0.437(3) 1 calc R U P A 2
C4_11 C 0.4250(6) 0.7953(7) 0.4389(6) 0.0222(9) Uani 0.437(3) 1 d . U P A 2
C5_11 C 0.3882(8) 0.8153(9) 0.3410(6) 0.0246(10) Uani 0.437(3) 1 d . U P A 2
C6_11 C 0.2946(6) 0.9197(5) 0.3502(4) 0.0333(10) Uani 0.437(3) 1 d . U P A 2
H6_11 H 0.2639 0.9552 0.2890 0.040 Uiso 0.437(3) 1 calc R U P A 2
C7_11 C 0.2294(5) 0.9913(4) 0.4324(4) 0.0382(8) Uani 0.437(3) 1 d . U P A 2
H7_11 H 0.1485 1.0623 0.4263 0.046 Uiso 0.437(3) 1 calc R U P A 2
C8_11 C 0.2802(5) 0.9607(4) 0.5234(3) 0.0336(8) Uani 0.437(3) 1 d . U P A 2
H8_11 H 0.2318 1.0101 0.5798 0.040 Uiso 0.437(3) 1 calc R U P A 2
C9_11 C 0.4002(5) 0.8599(4) 0.5354(3) 0.0277(8) Uani 0.437(3) 1 d . U P A 2
C10_11 C 0.489(2) 0.7430(17) 0.2562(13) 0.0263(12) Uani 0.437(3) 1 d . U P A 2
H10_11 H 0.5734 0.6796 0.2815 0.032 Uiso 0.437(3) 1 calc R U P A 2
C11_11 C 0.4061(14) 0.6865(14) 0.1942(9) 0.0300(18) Uani 0.437(3) 1 d . U P A 2
H11A_11 H 0.4706 0.6338 0.1413 0.045 Uiso 0.437(3) 1 calc R U P A 2
H11B_11 H 0.3293 0.7501 0.1649 0.045 Uiso 0.437(3) 1 calc R U P A 2
H11C_11 H 0.3682 0.6414 0.2390 0.045 Uiso 0.437(3) 1 calc R U P A 2
C12_11 C 0.5290(16) 0.8189(14) 0.1880(14) 0.0311(19) Uani 0.437(3) 1 d . U P A
2
H12A_11 H 0.5853 0.7723 0.1293 0.047 Uiso 0.437(3) 1 calc R U P A 2
H12B_11 H 0.5839 0.8523 0.2214 0.047 Uiso 0.437(3) 1 calc R U P A 2
H12C_11 H 0.4446 0.8832 0.1674 0.047 Uiso 0.437(3) 1 calc R U P A 2
C13_11 C 0.4577(6) 0.8350(4) 0.6363(3) 0.0348(9) Uani 0.437(3) 1 d . U P A 2
H13_11 H 0.5215 0.7491 0.6369 0.042 Uiso 0.437(3) 1 calc R U P A 2
C14_11 C 0.3442(7) 0.8597(5) 0.7230(4) 0.0615(15) Uani 0.437(3) 1 d . U P A 2
H14A_11 H 0.3880 0.8304 0.7844 0.092 Uiso 0.437(3) 1 calc R U P A 2
H14B_11 H 0.2842 0.8193 0.7101 0.092 Uiso 0.437(3) 1 calc R U P A 2
H14C_11 H 0.2875 0.9450 0.7299 0.092 Uiso 0.437(3) 1 calc R U P A 2
C15_11 C 0.5451(8) 0.9054(5) 0.6499(4) 0.0582(14) Uani 0.437(3) 1 d . U P A 2
H15A_11 H 0.5777 0.8922 0.7164 0.087 Uiso 0.437(3) 1 calc R U P A 2
H15B_11 H 0.4877 0.9898 0.6424 0.087 Uiso 0.437(3) 1 calc R U P A 2
H15C_11 H 0.6259 0.8794 0.5997 0.087 Uiso 0.437(3) 1 calc R U P A 2
C16_11 C 0.8246(6) 0.4452(5) 0.5942(4) 0.0219(9) Uani 0.437(3) 1 d . U P A 2
C17_11 C 0.8793(6) 0.3265(5) 0.5667(5) 0.0242(10) Uani 0.437(3) 1 d . U P A 2
C18_11 C 0.9531(6) 0.2431(5) 0.6337(4) 0.0295(9) Uani 0.437(3) 1 d . U P A 2
H18_11 H 0.9903 0.1616 0.6155 0.035 Uiso 0.437(3) 1 calc R U P A 2
C19_11 C 0.9741(5) 0.2760(5) 0.7271(4) 0.0291(9) Uani 0.437(3) 1 d . U P A 2
C20_11 C 0.9195(5) 0.3938(6) 0.7532(4) 0.0260(9) Uani 0.437(3) 1 d . U P A 2
H20_11 H 0.9331 0.4167 0.8167 0.031 Uiso 0.437(3) 1 calc R U P A 2
C21_11 C 0.8441(5) 0.4813(5) 0.6885(4) 0.0255(9) Uani 0.437(3) 1 d . U P A 2
C22_11 C 0.7850(6) 0.6088(5) 0.7219(4) 0.0301(11) Uani 0.437(3) 1 d . U P A 2
H22A_11 H 0.8425 0.6193 0.7707 0.045 Uiso 0.437(3) 1 calc R U P A 2
H22B_11 H 0.6889 0.6322 0.7523 0.045 Uiso 0.437(3) 1 calc R U P A 2
H22C_11 H 0.7851 0.6583 0.6644 0.045 Uiso 0.437(3) 1 calc R U P A 2
C23_11 C 0.8627(9) 0.2859(6) 0.4672(6) 0.0301(13) Uani 0.437(3) 1 d . U P A 2
H23A_11 H 0.9040 0.1992 0.4637 0.045 Uiso 0.437(3) 1 calc R U P A 2
H23B_11 H 0.9103 0.3159 0.4151 0.045 Uiso 0.437(3) 1 calc R U P A 2
H23C_11 H 0.7630 0.3158 0.4577 0.045 Uiso 0.437(3) 1 calc R U P A 2
C24_11 C 1.0558(7) 0.1843(6) 0.7994(5) 0.0470(14) Uani 0.437(3) 1 d . U P A 2
H24A_11 H 1.0196 0.2135 0.8678 0.070 Uiso 0.437(3) 1 calc R U P A 2
H24B_11 H 1.1550 0.1700 0.7888 0.070 Uiso 0.437(3) 1 calc R U P A 2
H24C_11 H 1.0458 0.1104 0.7885 0.070 Uiso 0.437(3) 1 calc R U P A 2
C1_3 C 0.2905(8) 0.9866(8) -0.0035(5) 0.078(2) Uiso 0.5 1 d . . P B 3
H1_3 H 0.3686 0.9347 -0.0456 0.094 Uiso 0.5 1 calc R U P B 3
C2_3 C 0.1874(8) 0.9546(5) 0.0296(5) 0.0612(15) Uiso 0.5 1 d . . P B 3
H2_3 H 0.1888 0.8808 0.0103 0.073 Uiso 0.5 1 calc R U P B 3
C3_3 C 0.0793(7) 1.0319(7) 0.0924(5) 0.0665(15) Uiso 0.5 1 d . . P B 3
H3_3 H 0.0095 1.0059 0.1182 0.080 Uiso 0.5 1 calc R U P B 3
C4_3 C 0.0621(7) 1.1429(6) 0.1217(4) 0.0652(14) Uiso 0.5 1 d . . P B 3
H4_3 H -0.0156 1.1931 0.1649 0.078 Uiso 0.5 1 calc R U P B 3
C5_3 C 0.1662(9) 1.1748(6) 0.0834(6) 0.0729(18) Uiso 0.5 1 d . . P B 3
H5_3 H 0.1591 1.2520 0.0975 0.087 Uiso 0.5 1 calc R U P B 3
C6_3 C 0.2816(7) 1.0980(8) 0.0248(5) 0.0669(15) Uiso 0.5 1 d . . P B 3
H6_3 H 0.3556 1.1208 0.0034 0.080 Uiso 0.5 1 calc R U P B 3
C1_13 C 0.2427(7) 1.1504(6) 0.0499(4) 0.0509(11) Uiso 0.5 1 d . . P C 4
H1_13 H 0.2768 1.2107 0.0457 0.061 Uiso 0.5 1 calc R U P C 4
C2_13 C 0.2623(7) 0.9604(5) 0.0002(4) 0.0475(13) Uiso 0.5 1 d . . P C 4
H2_13 H 0.3088 0.8906 -0.0399 0.057 Uiso 0.5 1 calc R U P C 4
C3_13 C 0.1456(7) 0.9728(6) 0.0640(5) 0.0563(14) Uiso 0.5 1 d . . P C 4
H3_13 H 0.1154 0.9102 0.0695 0.068 Uiso 0.5 1 calc R U P C 4
C4_13 C 0.0727(7) 1.0765(7) 0.1198(5) 0.0650(15) Uiso 0.5 1 d . . P C 4
H4_13 H -0.0093 1.0872 0.1621 0.078 Uiso 0.5 1 calc R U P C 4
C5_13 C 0.1238(8) 1.1650(6) 0.1119(5) 0.0642(15) Uiso 0.5 1 d . . P C 4
H5_13 H 0.0759 1.2364 0.1499 0.077 Uiso 0.5 1 calc R U P C 4
C6_13 C 0.3112(5) 1.0465(6) -0.0058(4) 0.0475(11) Uiso 0.5 1 d . . P C 4
H6_13 H 0.3930 1.0353 -0.0486 0.057 Uiso 0.5 1 calc R U P C 4


_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
O1 C5 1.3739(17) . ?
O1 B3 1.4250(19) . ?
B3 O2 1.4247(18) . ?
B3 B4 1.652(2) . ?
O2 C1 1.3699(17) . ?
B4 C1_11 1.550(14) . ?
B4 C1_1 1.596(10) . ?
B4 B4 1.608(3) 2_666 ?
C1 C2 1.372(2) . ?
C1 C5 1.385(2) . ?
C5 C3 1.376(2) . ?
C2 C6 1.395(2) . ?
C2 H009 0.9500 . ?
C3 C4 1.394(2) . ?
C3 H00A 0.9500 . ?
C4 C6 1.386(3) . ?
C4 H00B 0.9500 . ?
C6 H00I 0.9500 . ?
N1_1 C1_1 1.344(9) . ?
N1_1 C4_1 1.454(5) . ?
N1_1 C3_1 1.478(6) . ?
N2_1 C1_1 1.173(11) . ?
N2_1 C16_1 1.437(5) . ?
N2_1 C2_1 1.461(7) . ?
C2_1 C3_1 1.529(5) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 C5_1 1.392(7) . ?
C4_1 C9_1 1.509(7) . ?
C5_1 C10_1 1.541(16) . ?
C5_1 C6_1 1.594(8) . ?
C6_1 C7_1 1.384(5) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.374(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.397(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C13_1 1.520(5) . ?
C10_1 C11_1 1.475(18) . ?
C10_1 C12_1 1.594(17) . ?
C10_1 H10_1 1.0000 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C14_1 1.539(4) . ?
C13_1 C15_1 1.545(4) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 C17_1 1.393(5) . ?
C16_1 C21_1 1.404(5) . ?
C17_1 C18_1 1.405(6) . ?
C17_1 C23_1 1.496(6) . ?
C18_1 C19_1 1.388(5) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.383(5) . ?
C19_1 C24_1 1.513(6) . ?
C20_1 C21_1 1.388(5) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.512(5) . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
N1_11 C1_11 1.362(12) . ?
N1_11 C4_11 1.438(7) . ?
N1_11 C2_11 1.476(8) . ?
N2_11 C16_11 1.446(7) . ?
N2_11 C1_11 1.605(12) . ?
N2_11 C3_11 1.672(8) . ?
C2_11 C3_11 1.512(6) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2AB_11 0.9900 . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3AB_11 0.9900 . ?
C4_11 C5_11 1.404(9) . ?
C4_11 C9_11 1.487(9) . ?
C5_11 C6_11 1.264(11) . ?
C5_11 C10_11 1.51(2) . ?
C6_11 C7_11 1.372(7) . ?
C6_11 H6_11 0.9500 . ?
C7_11 C8_11 1.373(7) . ?
C7_11 H7_11 0.9500 . ?
C8_11 C9_11 1.387(6) . ?
C8_11 H8_11 0.9500 . ?
C9_11 C13_11 1.520(6) . ?
C10_11 C12_11 1.46(2) . ?
C10_11 C11_11 1.62(2) . ?
C10_11 H10_11 1.0000 . ?
C11_11 H11A_11 0.9800 . ?
C11_11 H11B_11 0.9800 . ?
C11_11 H11C_11 0.9800 . ?
C12_11 H12A_11 0.9800 . ?
C12_11 H12B_11 0.9800 . ?
C12_11 H12C_11 0.9800 . ?
C13_11 C15_11 1.527(7) . ?
C13_11 C14_11 1.529(7) . ?
C13_11 H13_11 1.0000 . ?
C14_11 H14A_11 0.9800 . ?
C14_11 H14B_11 0.9800 . ?
C14_11 H14C_11 0.9800 . ?
C15_11 H15A_11 0.9800 . ?
C15_11 H15B_11 0.9800 . ?
C15_11 H15C_11 0.9800 . ?
C16_11 C17_11 1.386(6) . ?
C16_11 C21_11 1.418(7) . ?
C17_11 C18_11 1.391(7) . ?
C17_11 C23_11 1.494(8) . ?
C18_11 C19_11 1.397(7) . ?
C18_11 H18_11 0.9500 . ?
C19_11 C20_11 1.372(7) . ?
C19_11 C24_11 1.519(7) . ?
C20_11 C21_11 1.401(7) . ?
C20_11 H20_11 0.9500 . ?
C21_11 C22_11 1.502(7) . ?
C22_11 H22A_11 0.9800 . ?
C22_11 H22B_11 0.9800 . ?
C22_11 H22C_11 0.9800 . ?
C23_11 H23A_11 0.9800 . ?
C23_11 H23B_11 0.9800 . ?
C23_11 H23C_11 0.9800 . ?
C24_11 H24A_11 0.9800 . ?
C24_11 H24B_11 0.9800 . ?
C24_11 H24C_11 0.9800 . ?
C1_3 C2_3 1.336(10) . ?
C1_3 C6_3 1.403(11) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.373(9) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.372(9) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.364(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.380(10) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_13 C6_13 1.384(8) . ?
C1_13 C5_13 1.385(8) . ?
C1_13 H1_13 0.9500 . ?
C2_13 C6_13 1.359(8) . ?
C2_13 C3_13 1.385(8) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.388(10) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.403(9) . ?
C4_13 H4_13 0.9500 . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 B3 107.11(11) . . ?
O2 B3 O1 107.09(12) . . ?
O2 B3 B4 123.95(12) . . ?
O1 B3 B4 128.96(12) . . ?
C1 O2 B3 107.16(11) . . ?
C1_11 B4 B4 115.1(5) . 2_666 ?
C1_1 B4 B4 113.9(4) . 2_666 ?
C1_11 B4 B3 120.0(5) . . ?
C1_1 B4 B3 120.9(4) . . ?
B4 B4 B3 124.82(15) 2_666 . ?
O2 C1 C2 128.52(14) . . ?
O2 C1 C5 109.43(12) . . ?
C2 C1 C5 122.00(14) . . ?
O1 C5 C3 129.02(14) . . ?
O1 C5 C1 109.18(13) . . ?
C3 C5 C1 121.76(14) . . ?
C1 C2 C6 116.72(15) . . ?
C1 C2 H009 121.6 . . ?
C6 C2 H009 121.6 . . ?
C5 C3 C4 116.86(15) . . ?
C5 C3 H00A 121.6 . . ?
C4 C3 H00A 121.6 . . ?
C6 C4 C3 121.20(15) . . ?
C6 C4 H00B 119.4 . . ?
C3 C4 H00B 119.4 . . ?
C4 C6 C2 121.46(15) . . ?
C4 C6 H00I 119.3 . . ?
C2 C6 H00I 119.3 . . ?
C1_1 N1_1 C4_1 127.0(5) . . ?
C1_1 N1_1 C3_1 111.7(4) . . ?
C4_1 N1_1 C3_1 119.2(5) . . ?
C1_1 N2_1 C16_1 123.2(7) . . ?
C1_1 N2_1 C2_1 125.2(7) . . ?
C16_1 N2_1 C2_1 109.0(4) . . ?
N2_1 C1_1 N1_1 100.8(8) . . ?
N2_1 C1_1 B4 134.6(8) . . ?
N1_1 C1_1 B4 124.4(5) . . ?
N2_1 C2_1 C3_1 91.6(3) . . ?
N2_1 C2_1 H2A_1 113.4 . . ?
C3_1 C2_1 H2A_1 113.4 . . ?
N2_1 C2_1 H2AB_1 113.4 . . ?
C3_1 C2_1 H2AB_1 113.4 . . ?
H2A_1 C2_1 H2AB_1 110.7 . . ?
N1_1 C3_1 C2_1 103.4(3) . . ?
N1_1 C3_1 H3A_1 111.1 . . ?
C2_1 C3_1 H3A_1 111.1 . . ?
N1_1 C3_1 H3AB_1 111.1 . . ?
C2_1 C3_1 H3AB_1 111.1 . . ?
H3A_1 C3_1 H3AB_1 109.0 . . ?
C5_1 C4_1 N1_1 118.8(5) . . ?
C5_1 C4_1 C9_1 104.8(4) . . ?
N1_1 C4_1 C9_1 135.9(5) . . ?
C4_1 C5_1 C10_1 124.9(8) . . ?
C4_1 C5_1 C6_1 129.6(5) . . ?
C10_1 C5_1 C6_1 104.0(7) . . ?
C7_1 C6_1 C5_1 114.7(4) . . ?
C7_1 C6_1 H6_1 122.7 . . ?
C5_1 C6_1 H6_1 122.7 . . ?
C8_1 C7_1 C6_1 119.8(3) . . ?
C8_1 C7_1 H7_1 120.1 . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C7_1 C8_1 C9_1 122.1(3) . . ?
C7_1 C8_1 H8_1 119.0 . . ?
C9_1 C8_1 H8_1 119.0 . . ?
C8_1 C9_1 C4_1 128.3(4) . . ?
C8_1 C9_1 C13_1 119.6(3) . . ?
C4_1 C9_1 C13_1 111.2(3) . . ?
C11_1 C10_1 C5_1 113.4(9) . . ?
C11_1 C10_1 C12_1 113.2(12) . . ?
C5_1 C10_1 C12_1 111.1(11) . . ?
C11_1 C10_1 H10_1 106.2 . . ?
C5_1 C10_1 H10_1 106.2 . . ?
C12_1 C10_1 H10_1 106.2 . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C9_1 C13_1 C14_1 112.0(3) . . ?
C9_1 C13_1 C15_1 110.9(3) . . ?
C14_1 C13_1 C15_1 109.4(3) . . ?
C9_1 C13_1 H13_1 108.1 . . ?
C14_1 C13_1 H13_1 108.1 . . ?
C15_1 C13_1 H13_1 108.1 . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 H15A_1 109.5 . . ?
C13_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
C13_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
C17_1 C16_1 C21_1 121.1(4) . . ?
C17_1 C16_1 N2_1 121.3(3) . . ?
C21_1 C16_1 N2_1 117.3(3) . . ?
C16_1 C17_1 C18_1 118.0(4) . . ?
C16_1 C17_1 C23_1 122.2(4) . . ?
C18_1 C17_1 C23_1 119.8(4) . . ?
C19_1 C18_1 C17_1 122.1(4) . . ?
C19_1 C18_1 H18_1 118.9 . . ?
C17_1 C18_1 H18_1 118.9 . . ?
C20_1 C19_1 C18_1 117.8(4) . . ?
C20_1 C19_1 C24_1 121.7(4) . . ?
C18_1 C19_1 C24_1 120.5(4) . . ?
C19_1 C20_1 C21_1 122.7(3) . . ?
C19_1 C20_1 H20_1 118.6 . . ?
C21_1 C20_1 H20_1 118.6 . . ?
C20_1 C21_1 C16_1 118.2(4) . . ?
C20_1 C21_1 C22_1 119.7(3) . . ?
C16_1 C21_1 C22_1 122.1(3) . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C17_1 C23_1 H23A_1 109.5 . . ?
C17_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C17_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C19_1 C24_1 H24A_1 109.5 . . ?
C19_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C19_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C1_11 N1_11 C4_11 127.6(7) . . ?
C1_11 N1_11 C2_11 112.3(6) . . ?
C4_11 N1_11 C2_11 118.1(6) . . ?
C16_11 N2_11 C1_11 129.7(7) . . ?
C16_11 N2_11 C3_11 130.7(5) . . ?
C1_11 N2_11 C3_11 91.9(6) . . ?
N1_11 C1_11 B4 129.5(7) . . ?
N1_11 C1_11 N2_11 116.9(9) . . ?
B4 C1_11 N2_11 112.2(8) . . ?
N1_11 C2_11 C3_11 103.4(4) . . ?
N1_11 C2_11 H2A_11 111.1 . . ?
C3_11 C2_11 H2A_11 111.1 . . ?
N1_11 C2_11 H2AB_11 111.1 . . ?
C3_11 C2_11 H2AB_11 111.1 . . ?
H2A_11 C2_11 H2AB_11 109.0 . . ?
C2_11 C3_11 N2_11 113.8(4) . . ?
C2_11 C3_11 H3A_11 108.8 . . ?
N2_11 C3_11 H3A_11 108.8 . . ?
C2_11 C3_11 H3AB_11 108.8 . . ?
N2_11 C3_11 H3AB_11 108.8 . . ?
H3A_11 C3_11 H3AB_11 107.7 . . ?
C5_11 C4_11 N1_11 119.7(6) . . ?
C5_11 C4_11 C9_11 140.4(7) . . ?
N1_11 C4_11 C9_11 94.1(5) . . ?
C6_11 C5_11 C4_11 100.4(7) . . ?
C6_11 C5_11 C10_11 134.4(10) . . ?
C4_11 C5_11 C10_11 120.0(10) . . ?
C5_11 C6_11 C7_11 131.8(7) . . ?
C5_11 C6_11 H6_11 114.1 . . ?
C7_11 C6_11 H6_11 114.1 . . ?
C6_11 C7_11 C8_11 120.3(4) . . ?
C6_11 C7_11 H7_11 119.8 . . ?
C8_11 C7_11 H7_11 119.8 . . ?
C7_11 C8_11 C9_11 121.9(4) . . ?
C7_11 C8_11 H8_11 119.1 . . ?
C9_11 C8_11 H8_11 119.1 . . ?
C8_11 C9_11 C4_11 102.5(4) . . ?
C8_11 C9_11 C13_11 119.7(4) . . ?
C4_11 C9_11 C13_11 137.2(5) . . ?
C12_11 C10_11 C5_11 110.5(15) . . ?
C12_11 C10_11 C11_11 106.5(15) . . ?
C5_11 C10_11 C11_11 107.1(11) . . ?
C12_11 C10_11 H10_11 110.9 . . ?
C5_11 C10_11 H10_11 110.9 . . ?
C11_11 C10_11 H10_11 110.9 . . ?
C10_11 C11_11 H11A_11 109.5 . . ?
C10_11 C11_11 H11B_11 109.5 . . ?
H11A_11 C11_11 H11B_11 109.5 . . ?
C10_11 C11_11 H11C_11 109.5 . . ?
H11A_11 C11_11 H11C_11 109.5 . . ?
H11B_11 C11_11 H11C_11 109.5 . . ?
C10_11 C12_11 H12A_11 109.5 . . ?
C10_11 C12_11 H12B_11 109.5 . . ?
H12A_11 C12_11 H12B_11 109.5 . . ?
C10_11 C12_11 H12C_11 109.5 . . ?
H12A_11 C12_11 H12C_11 109.5 . . ?
H12B_11 C12_11 H12C_11 109.5 . . ?
C9_11 C13_11 C15_11 109.9(4) . . ?
C9_11 C13_11 C14_11 113.3(5) . . ?
C15_11 C13_11 C14_11 110.7(5) . . ?
C9_11 C13_11 H13_11 107.6 . . ?
C15_11 C13_11 H13_11 107.6 . . ?
C14_11 C13_11 H13_11 107.6 . . ?
C13_11 C14_11 H14A_11 109.5 . . ?
C13_11 C14_11 H14B_11 109.5 . . ?
H14A_11 C14_11 H14B_11 109.5 . . ?
C13_11 C14_11 H14C_11 109.5 . . ?
H14A_11 C14_11 H14C_11 109.5 . . ?
H14B_11 C14_11 H14C_11 109.5 . . ?
C13_11 C15_11 H15A_11 109.5 . . ?
C13_11 C15_11 H15B_11 109.5 . . ?
H15A_11 C15_11 H15B_11 109.5 . . ?
C13_11 C15_11 H15C_11 109.5 . . ?
H15A_11 C15_11 H15C_11 109.5 . . ?
H15B_11 C15_11 H15C_11 109.5 . . ?
C17_11 C16_11 C21_11 120.8(5) . . ?
C17_11 C16_11 N2_11 121.3(5) . . ?
C21_11 C16_11 N2_11 117.6(5) . . ?
C16_11 C17_11 C18_11 118.7(5) . . ?
C16_11 C17_11 C23_11 122.0(5) . . ?
C18_11 C17_11 C23_11 119.3(5) . . ?
C17_11 C18_11 C19_11 121.8(5) . . ?
C17_11 C18_11 H18_11 119.1 . . ?
C19_11 C18_11 H18_11 119.1 . . ?
C20_11 C19_11 C18_11 118.8(5) . . ?
C20_11 C19_11 C24_11 119.7(5) . . ?
C18_11 C19_11 C24_11 121.5(5) . . ?
C19_11 C20_11 C21_11 121.6(5) . . ?
C19_11 C20_11 H20_11 119.2 . . ?
C21_11 C20_11 H20_11 119.2 . . ?
C20_11 C21_11 C16_11 118.3(5) . . ?
C20_11 C21_11 C22_11 119.1(5) . . ?
C16_11 C21_11 C22_11 122.5(5) . . ?
C21_11 C22_11 H22A_11 109.5 . . ?
C21_11 C22_11 H22B_11 109.5 . . ?
H22A_11 C22_11 H22B_11 109.5 . . ?
C21_11 C22_11 H22C_11 109.5 . . ?
H22A_11 C22_11 H22C_11 109.5 . . ?
H22B_11 C22_11 H22C_11 109.5 . . ?
C17_11 C23_11 H23A_11 109.5 . . ?
C17_11 C23_11 H23B_11 109.5 . . ?
H23A_11 C23_11 H23B_11 109.5 . . ?
C17_11 C23_11 H23C_11 109.5 . . ?
H23A_11 C23_11 H23C_11 109.5 . . ?
H23B_11 C23_11 H23C_11 109.5 . . ?
C19_11 C24_11 H24A_11 109.5 . . ?
C19_11 C24_11 H24B_11 109.5 . . ?
H24A_11 C24_11 H24B_11 109.5 . . ?
C19_11 C24_11 H24C_11 109.5 . . ?
H24A_11 C24_11 H24C_11 109.5 . . ?
H24B_11 C24_11 H24C_11 109.5 . . ?
C2_3 C1_3 C6_3 118.9(7) . . ?
C2_3 C1_3 H1_3 120.6 . . ?
C6_3 C1_3 H1_3 120.6 . . ?
C1_3 C2_3 C3_3 117.9(6) . . ?
C1_3 C2_3 H2_3 121.0 . . ?
C3_3 C2_3 H2_3 121.0 . . ?
C4_3 C3_3 C2_3 126.4(6) . . ?
C4_3 C3_3 H3_3 116.8 . . ?
C2_3 C3_3 H3_3 116.8 . . ?
C5_3 C4_3 C3_3 114.2(6) . . ?
C5_3 C4_3 H4_3 122.9 . . ?
C3_3 C4_3 H4_3 122.9 . . ?
C4_3 C5_3 C6_3 121.8(6) . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 120.6(6) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C1_3 C6_3 H6_3 119.7 . . ?
C6_13 C1_13 C5_13 118.9(5) . . ?
C6_13 C1_13 H1_13 120.5 . . ?
C5_13 C1_13 H1_13 120.5 . . ?
C6_13 C2_13 C3_13 121.1(5) . . ?
C6_13 C2_13 H2_13 119.5 . . ?
C3_13 C2_13 H2_13 119.5 . . ?
C2_13 C3_13 C4_13 120.2(5) . . ?
C2_13 C3_13 H3_13 119.9 . . ?
C4_13 C3_13 H3_13 119.9 . . ?
C3_13 C4_13 C5_13 118.0(6) . . ?
C3_13 C4_13 H4_13 121.0 . . ?
C5_13 C4_13 H4_13 121.0 . . ?
C1_13 C5_13 C4_13 121.4(6) . . ?
C1_13 C5_13 H5_13 119.3 . . ?
C4_13 C5_13 H5_13 119.3 . . ?
C2_13 C6_13 C1_13 120.4(4) . . ?
C2_13 C6_13 H6_13 119.8 . . ?
C1_13 C6_13 H6_13 119.8 . . ?

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
C5 O1 B3 O2 1.49(16) . . . . ?
C5 O1 B3 B4 -178.54(15) . . . . ?
O1 B3 O2 C1 -1.77(16) . . . . ?
B4 B3 O2 C1 178.25(14) . . . . ?
O2 B3 B4 C1_11 158.1(4) . . . . ?
O1 B3 B4 C1_11 -21.8(5) . . . . ?
O2 B3 B4 C1_1 168.3(3) . . . . ?
O1 B3 B4 C1_1 -11.7(4) . . . . ?
O2 B3 B4 B4 -19.4(3) . . . 2_666 ?
O1 B3 B4 B4 160.63(18) . . . 2_666 ?
B3 O2 C1 C2 -176.20(17) . . . . ?
B3 O2 C1 C5 1.40(17) . . . . ?
B3 O1 C5 C3 176.96(18) . . . . ?
B3 O1 C5 C1 -0.65(17) . . . . ?
O2 C1 C5 O1 -0.47(18) . . . . ?
C2 C1 C5 O1 177.31(15) . . . . ?
O2 C1 C5 C3 -178.29(16) . . . . ?
C2 C1 C5 C3 -0.5(3) . . . . ?
O2 C1 C2 C6 177.62(17) . . . . ?
C5 C1 C2 C6 0.3(3) . . . . ?
O1 C5 C3 C4 -177.01(17) . . . . ?
C1 C5 C3 C4 0.3(3) . . . . ?
C5 C3 C4 C6 0.0(3) . . . . ?
C3 C4 C6 C2 -0.2(3) . . . . ?
C1 C2 C6 C4 0.1(3) . . . . ?
C16_1 N2_1 C1_1 N1_1 170.7(4) . . . . ?
C2_1 N2_1 C1_1 N1_1 -29.5(9) . . . . ?
C16_1 N2_1 C1_1 B4 -5.9(15) . . . . ?
C2_1 N2_1 C1_1 B4 154.0(8) . . . . ?
C4_1 N1_1 C1_1 N2_1 -149.2(7) . . . . ?
C3_1 N1_1 C1_1 N2_1 14.0(8) . . . . ?
C4_1 N1_1 C1_1 B4 27.8(11) . . . . ?
C3_1 N1_1 C1_1 B4 -169.0(7) . . . . ?
B4 B4 C1_1 N2_1 -103.9(12) 2_666 . . . ?
B3 B4 C1_1 N2_1 69.2(12) . . . . ?
B4 B4 C1_1 N1_1 80.2(8) 2_666 . . . ?
B3 B4 C1_1 N1_1 -106.7(7) . . . . ?
C1_1 N2_1 C2_1 C3_1 29.3(8) . . . . ?
C16_1 N2_1 C2_1 C3_1 -168.4(3) . . . . ?
C1_1 N1_1 C3_1 C2_1 1.7(6) . . . . ?
C4_1 N1_1 C3_1 C2_1 166.4(5) . . . . ?
N2_1 C2_1 C3_1 N1_1 -13.2(4) . . . . ?
C1_1 N1_1 C4_1 C5_1 -121.1(8) . . . . ?
C3_1 N1_1 C4_1 C5_1 76.7(7) . . . . ?
C1_1 N1_1 C4_1 C9_1 48.6(10) . . . . ?
C3_1 N1_1 C4_1 C9_1 -113.5(7) . . . . ?
N1_1 C4_1 C5_1 C10_1 8.5(11) . . . . ?
C9_1 C4_1 C5_1 C10_1 -164.1(8) . . . . ?
N1_1 C4_1 C5_1 C6_1 172.7(7) . . . . ?
C9_1 C4_1 C5_1 C6_1 0.1(9) . . . . ?
C4_1 C5_1 C6_1 C7_1 6.2(10) . . . . ?
C10_1 C5_1 C6_1 C7_1 172.9(6) . . . . ?
C5_1 C6_1 C7_1 C8_1 -5.8(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.2(6) . . . . ?
C7_1 C8_1 C9_1 C4_1 8.1(6) . . . . ?
C7_1 C8_1 C9_1 C13_1 176.6(3) . . . . ?
C5_1 C4_1 C9_1 C8_1 -7.3(7) . . . . ?
N1_1 C4_1 C9_1 C8_1 -178.0(5) . . . . ?
C5_1 C4_1 C9_1 C13_1 -176.6(4) . . . . ?
N1_1 C4_1 C9_1 C13_1 12.7(8) . . . . ?
C4_1 C5_1 C10_1 C11_1 121.6(11) . . . . ?
C6_1 C5_1 C10_1 C11_1 -45.9(11) . . . . ?
C4_1 C5_1 C10_1 C12_1 -109.6(11) . . . . ?
C6_1 C5_1 C10_1 C12_1 82.9(12) . . . . ?
C8_1 C9_1 C13_1 C14_1 46.2(4) . . . . ?
C4_1 C9_1 C13_1 C14_1 -143.5(4) . . . . ?
C8_1 C9_1 C13_1 C15_1 -76.4(4) . . . . ?
C4_1 C9_1 C13_1 C15_1 93.9(4) . . . . ?
C1_1 N2_1 C16_1 C17_1 83.6(8) . . . . ?
C2_1 N2_1 C16_1 C17_1 -79.1(5) . . . . ?
C1_1 N2_1 C16_1 C21_1 -102.4(8) . . . . ?
C2_1 N2_1 C16_1 C21_1 94.9(4) . . . . ?
C21_1 C16_1 C17_1 C18_1 2.0(6) . . . . ?
N2_1 C16_1 C17_1 C18_1 175.7(4) . . . . ?
C21_1 C16_1 C17_1 C23_1 -177.4(4) . . . . ?
N2_1 C16_1 C17_1 C23_1 -3.6(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 -2.3(6) . . . . ?
C23_1 C17_1 C18_1 C19_1 177.1(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 1.0(5) . . . . ?
C17_1 C18_1 C19_1 C24_1 -178.2(4) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.6(5) . . . . ?
C24_1 C19_1 C20_1 C21_1 179.8(3) . . . . ?
C19_1 C20_1 C21_1 C16_1 -0.9(5) . . . . ?
C19_1 C20_1 C21_1 C22_1 179.6(3) . . . . ?
C17_1 C16_1 C21_1 C20_1 -0.4(5) . . . . ?
N2_1 C16_1 C21_1 C20_1 -174.5(3) . . . . ?
C17_1 C16_1 C21_1 C22_1 179.1(4) . . . . ?
N2_1 C16_1 C21_1 C22_1 5.1(5) . . . . ?
C4_11 N1_11 C1_11 B4 18.4(16) . . . . ?
C2_11 N1_11 C1_11 B4 -177.9(10) . . . . ?
C4_11 N1_11 C1_11 N2_11 -176.6(9) . . . . ?
C2_11 N1_11 C1_11 N2_11 -12.9(12) . . . . ?
B4 B4 C1_11 N1_11 76.6(11) 2_666 . . . ?
B3 B4 C1_11 N1_11 -101.2(11) . . . . ?
B4 B4 C1_11 N2_11 -89.0(9) 2_666 . . . ?
B3 B4 C1_11 N2_11 93.3(8) . . . . ?
C16_11 N2_11 C1_11 N1_11 163.8(7) . . . . ?
C3_11 N2_11 C1_11 N1_11 12.6(10) . . . . ?
C16_11 N2_11 C1_11 B4 -28.7(14) . . . . ?
C3_11 N2_11 C1_11 B4 -179.9(8) . . . . ?
C1_11 N1_11 C2_11 C3_11 5.5(8) . . . . ?
C4_11 N1_11 C2_11 C3_11 170.9(6) . . . . ?
N1_11 C2_11 C3_11 N2_11 3.1(6) . . . . ?
C16_11 N2_11 C3_11 C2_11 -159.4(5) . . . . ?
C1_11 N2_11 C3_11 C2_11 -8.7(7) . . . . ?
C1_11 N1_11 C4_11 C5_11 -118.9(10) . . . . ?
C2_11 N1_11 C4_11 C5_11 78.1(9) . . . . ?
C1_11 N1_11 C4_11 C9_11 82.7(10) . . . . ?
C2_11 N1_11 C4_11 C9_11 -80.2(7) . . . . ?
N1_11 C4_11 C5_11 C6_11 -154.1(8) . . . . ?
C9_11 C4_11 C5_11 C6_11 -9.3(12) . . . . ?
N1_11 C4_11 C5_11 C10_11 4.1(14) . . . . ?
C9_11 C4_11 C5_11 C10_11 148.9(11) . . . . ?
C4_11 C5_11 C6_11 C7_11 -8.3(11) . . . . ?
C10_11 C5_11 C6_11 C7_11 -161.5(11) . . . . ?
C5_11 C6_11 C7_11 C8_11 11.9(11) . . . . ?
C6_11 C7_11 C8_11 C9_11 2.0(7) . . . . ?
C7_11 C8_11 C9_11 C4_11 -12.1(6) . . . . ?
C7_11 C8_11 C9_11 C13_11 175.6(4) . . . . ?
C5_11 C4_11 C9_11 C8_11 19.0(10) . . . . ?
N1_11 C4_11 C9_11 C8_11 168.9(5) . . . . ?
C5_11 C4_11 C9_11 C13_11 -170.8(8) . . . . ?
N1_11 C4_11 C9_11 C13_11 -20.9(9) . . . . ?
C6_11 C5_11 C10_11 C12_11 31(2) . . . . ?
C4_11 C5_11 C10_11 C12_11 -118.0(14) . . . . ?
C6_11 C5_11 C10_11 C11_11 -84.3(16) . . . . ?
C4_11 C5_11 C10_11 C11_11 126.4(12) . . . . ?
C8_11 C9_11 C13_11 C15_11 -82.0(6) . . . . ?
C4_11 C9_11 C13_11 C15_11 109.1(7) . . . . ?
C8_11 C9_11 C13_11 C14_11 42.4(6) . . . . ?
C4_11 C9_11 C13_11 C14_11 -126.5(7) . . . . ?
C1_11 N2_11 C16_11 C17_11 99.4(10) . . . . ?
C3_11 N2_11 C16_11 C17_11 -120.1(6) . . . . ?
C1_11 N2_11 C16_11 C21_11 -87.2(10) . . . . ?
C3_11 N2_11 C16_11 C21_11 53.3(7) . . . . ?
C21_11 C16_11 C17_11 C18_11 0.4(8) . . . . ?
N2_11 C16_11 C17_11 C18_11 173.7(5) . . . . ?
C21_11 C16_11 C17_11 C23_11 -178.9(6) . . . . ?
N2_11 C16_11 C17_11 C23_11 -5.6(8) . . . . ?
C16_11 C17_11 C18_11 C19_11 -0.4(8) . . . . ?
C23_11 C17_11 C18_11 C19_11 178.9(6) . . . . ?
C17_11 C18_11 C19_11 C20_11 0.3(7) . . . . ?
C17_11 C18_11 C19_11 C24_11 -179.5(5) . . . . ?
C18_11 C19_11 C20_11 C21_11 -0.2(7) . . . . ?
C24_11 C19_11 C20_11 C21_11 179.6(5) . . . . ?
C19_11 C20_11 C21_11 C16_11 0.2(7) . . . . ?
C19_11 C20_11 C21_11 C22_11 179.1(4) . . . . ?
C17_11 C16_11 C21_11 C20_11 -0.3(7) . . . . ?
N2_11 C16_11 C21_11 C20_11 -173.8(5) . . . . ?
C17_11 C16_11 C21_11 C22_11 -179.2(5) . . . . ?
N2_11 C16_11 C21_11 C22_11 7.3(7) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.9(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.4(9) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.7(9) . . . . ?
C3_3 C4_3 C5_3 C6_3 -3.3(9) . . . . ?
C4_3 C5_3 C6_3 C1_3 4.7(9) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.9(9) . . . . ?
C6_13 C2_13 C3_13 C4_13 2.9(8) . . . . ?
C2_13 C3_13 C4_13 C5_13 -2.2(8) . . . . ?
C6_13 C1_13 C5_13 C4_13 0.6(8) . . . . ?
C3_13 C4_13 C5_13 C1_13 0.5(8) . . . . ?
C3_13 C2_13 C6_13 C1_13 -1.8(7) . . . . ?
C5_13 C1_13 C6_13 C2_13 0.1(7) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1882023'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;Julius-Maximilians Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H84 B4 N4 S4'
_chemical_formula_sum            'C72 H84 B4 N4 S4'
_chemical_formula_weight         1176.91

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'
S S 0.1246 0.1234 '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                   10.4711(6)
_cell_length_b                   12.1436(7)
_cell_length_c                   14.1733(8)
_cell_angle_alpha                87.1300(10)
_cell_angle_beta                 83.4460(10)
_cell_angle_gamma                65.9460(10)
_cell_volume                     1634.96(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8370
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.78


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            15055
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6664
_reflns_number_gt                5859
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms XXX 
and XXX of the residue YYY were restrained to the same value with similarity 
restraint SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+3.6573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6664
_refine_ls_number_parameters     381
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   0.683
_refine_ls_restrained_S_all      0.686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41394(4) 0.59363(4) 0.24304(3) 0.01516(11) Uani 1 1 d . . . . .
B1 B 0.51270(18) 0.55856(15) 0.34732(13) 0.0131(3) Uani 1 1 d . . . . .
S2 S 0.69149(4) 0.54617(4) 0.30835(3) 0.01487(11) Uani 1 1 d . . . . .
N1 N 0.22232(14) 0.70301(12) 0.54531(9) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.19778(14) 0.55730(12) 0.47387(9) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.21259(16) 0.47503(15) 0.39897(11) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.28003(17) 0.34933(15) 0.41011(11) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.26391(17) 0.80054(14) 0.56098(12) 0.0151(3) Uani 1 1 d . . . . .
C4 C 0.27471(18) 0.82775(15) 0.65434(12) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.29042(16) 0.60415(14) 0.49016(10) 0.0118(3) Uani 1 1 d . . . . .
C6 C 0.68066(18) 0.55949(15) 0.18552(11) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.54826(17) 0.58804(15) 0.15518(11) 0.0159(3) Uani 1 1 d . . . . .
C8 C 0.14756(18) 0.44689(17) 0.24752(12) 0.0198(4) Uani 1 1 d . . . . .
H00C H 0.1029 0.4797 0.1934 0.024 Uiso 1 1 calc R U . . .
C9 C 0.05992(17) 0.61858(15) 0.52864(12) 0.0170(3) Uani 1 1 d . . . . .
H00A H 0.0447 0.5677 0.5797 0.020 Uiso 1 1 calc R U . . .
H00B H -0.0158 0.6418 0.4883 0.020 Uiso 1 1 calc R U . . .
C10 C 0.07124(17) 0.72875(16) 0.56717(13) 0.0194(3) Uani 1 1 d . . . . .
H00D H 0.0131 0.8019 0.5356 0.023 Uiso 1 1 calc R U . . .
H00E H 0.0437 0.7369 0.6350 0.023 Uiso 1 1 calc R U . . .
C11 C 0.14425(17) 0.52455(16) 0.31778(12) 0.0173(3) Uani 1 1 d . . . . .
C12 C 0.27308(18) 0.87764(15) 0.48469(12) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.21514(19) 0.32241(17) 0.25532(12) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.26243(19) 0.75188(15) 0.74029(12) 0.0194(3) Uani 1 1 d . . . . .
H00I H 0.2590 0.6782 0.7178 0.023 Uiso 1 1 calc R U . . .
C15 C 0.34646(18) 0.29129(15) 0.49784(12) 0.0185(3) Uani 1 1 d . . . . .
H00F H 0.3955 0.2059 0.4882 0.028 Uiso 1 1 calc R U . . .
H00G H 0.2749 0.3065 0.5503 0.028 Uiso 1 1 calc R U . . .
H00H H 0.4116 0.3242 0.5114 0.028 Uiso 1 1 calc R U . . .
C16 C 0.28113(18) 0.27624(16) 0.33686(12) 0.0188(3) Uani 1 1 d . . . . .
H00K H 0.3280 0.1931 0.3429 0.023 Uiso 1 1 calc R U . . .
C17 C 0.06493(18) 0.65875(16) 0.30343(13) 0.0223(4) Uani 1 1 d . . . . .
H00J H 0.0820 0.6792 0.2383 0.033 Uiso 1 1 calc R U . . .
H00L H 0.0964 0.7018 0.3437 0.033 Uiso 1 1 calc R U . . .
H00M H -0.0339 0.6804 0.3192 0.033 Uiso 1 1 calc R U . . .
C18 C 0.53094(19) 0.60381(16) 0.05841(12) 0.0206(4) Uani 1 1 d . . . . .
H00N H 0.4425 0.6255 0.0381 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2961(2) 0.93116(17) 0.66992(13) 0.0252(4) Uani 1 1 d . . . . .
H00O H 0.3038 0.9496 0.7313 0.030 Uiso 1 1 calc R U . . .
C20 C 0.25572(19) 0.85823(15) 0.38273(12) 0.0207(4) Uani 1 1 d . . . . .
H00P H 0.2647 0.7752 0.3773 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3061(2) 1.00672(17) 0.59607(14) 0.0298(4) Uani 1 1 d . . . . .
H00Q H 0.3203 1.0754 0.6077 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6459(2) 0.5871(2) -0.00709(13) 0.0281(4) Uani 1 1 d . . . . .
H00R H 0.6346 0.5973 -0.0715 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1279(2) 0.81776(19) 0.80571(13) 0.0283(4) Uani 1 1 d . . . . .
H00S H 0.1205 0.7654 0.8571 0.042 Uiso 1 1 calc R U . . .
H00T H 0.0479 0.8407 0.7704 0.042 Uiso 1 1 calc R U . . .
H00U H 0.1309 0.8886 0.8307 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3698(2) 0.87428(18) 0.31232(14) 0.0320(5) Uani 1 1 d . . . . .
H00V H 0.3600 0.8550 0.2494 0.048 Uiso 1 1 calc R U . . .
H00W H 0.4610 0.8215 0.3297 0.048 Uiso 1 1 calc R U . . .
H00X H 0.3599 0.9564 0.3138 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3901(2) 0.71540(17) 0.79641(14) 0.0264(4) Uani 1 1 d . . . . .
H00Y H 0.3834 0.6623 0.8474 0.040 Uiso 1 1 calc R U . . .
H00Z H 0.3927 0.7862 0.8219 0.040 Uiso 1 1 calc R U . . .
H010 H 0.4745 0.6748 0.7551 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2948(2) 0.97942(16) 0.50469(14) 0.0260(4) Uani 1 1 d . . . . .
H011 H 0.3019 1.0305 0.4552 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7957(2) 0.5420(2) 0.11901(13) 0.0282(4) Uani 1 1 d . . . . .
H012 H 0.8842 0.5216 0.1389 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7779(2) 0.5552(2) 0.02330(14) 0.0347(5) Uani 1 1 d . . . . .
H013 H 0.8551 0.5425 -0.0211 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2185(2) 0.2396(2) 0.17805(14) 0.0314(4) Uani 1 1 d . . . . .
H014 H 0.2279 0.1630 0.2052 0.047 Uiso 1 1 calc R U . . .
H015 H 0.2969 0.2285 0.1315 0.047 Uiso 1 1 calc R U . . .
H016 H 0.1328 0.2747 0.1483 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1096(2) 0.94297(18) 0.35655(15) 0.0339(5) Uani 1 1 d . . . . .
H017 H 0.0986 0.9251 0.2935 0.051 Uiso 1 1 calc R U . . .
H018 H 0.0995 1.0250 0.3590 0.051 Uiso 1 1 calc R U . . .
H019 H 0.0391 0.9319 0.4007 0.051 Uiso 1 1 calc R U . . .
B3 B 0.45415(18) 0.54194(15) 0.45901(12) 0.0116(3) Uani 1 1 d . . . . .
C1_1 C 0.8526(8) 0.8427(7) 0.0784(6) 0.0597(14) Uiso 0.5 1 d . U P A 1
H1_1 H 0.9319 0.7746 0.0910 0.072 Uiso 0.5 1 calc R U P A 1
C2_1 C 0.7218(8) 0.8544(7) 0.1280(6) 0.0535(15) Uiso 0.5 1 d . U P A 1
H2_1 H 0.7122 0.7963 0.1699 0.064 Uiso 0.5 1 calc R U P A 1
C3_1 C 0.6104(7) 0.9600(6) 0.1081(4) 0.0427(12) Uiso 0.5 1 d . U P A 1
H3_1 H 0.5223 0.9754 0.1403 0.051 Uiso 0.5 1 calc R U P A 1
C4_1 C 0.6235(6) 1.0438(5) 0.0425(4) 0.0417(11) Uiso 0.5 1 d . U P A 1
H4_1 H 0.5446 1.1127 0.0307 0.050 Uiso 0.5 1 calc R U P A 1
C5_1 C 0.7533(9) 1.0263(6) -0.0059(4) 0.0458(11) Uiso 0.5 1 d . U P A 1
H5_1 H 0.7628 1.0818 -0.0508 0.055 Uiso 0.5 1 calc R U P A 1
C6_1 C 0.8703(8) 0.9213(8) 0.0155(5) 0.0477(11) Uiso 0.5 1 d . U P A 1
H6_1 H 0.9594 0.9072 -0.0143 0.057 Uiso 0.5 1 calc R U P A 1
C1_11 C 0.8307(7) 0.8180(6) 0.1027(5) 0.0491(13) Uiso 0.5 1 d . U P B 2
H1_11 H 0.8804 0.7435 0.1298 0.059 Uiso 0.5 1 calc R U P B 2
C2_11 C 0.6855(8) 0.8793(7) 0.1234(6) 0.0555(15) Uiso 0.5 1 d . U P B 2
H2_11 H 0.6383 0.8458 0.1673 0.067 Uiso 0.5 1 calc R U P B 2
C3_11 C 0.6116(8) 0.9847(7) 0.0822(5) 0.0546(14) Uiso 0.5 1 d . U P B 2
H3_11 H 0.5149 1.0228 0.0978 0.065 Uiso 0.5 1 calc R U P B 2
C4_11 C 0.6785(10) 1.0367(6) 0.0168(5) 0.0594(13) Uiso 0.5 1 d . U P B 2
H4_11 H 0.6276 1.1094 -0.0124 0.071 Uiso 0.5 1 calc R U P B 2
C5_11 C 0.8221(8) 0.9792(8) -0.0046(4) 0.0497(11) Uiso 0.5 1 d . U P B 2
H5_11 H 0.8686 1.0122 -0.0495 0.060 Uiso 0.5 1 calc R U P B 2
C6_11 C 0.8964(6) 0.8732(6) 0.0404(5) 0.0457(11) Uiso 0.5 1 d . U P B 2
H6_11 H 0.9938 0.8378 0.0283 0.055 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.7505(17) . ?
S1 B1 1.8337(18) . ?
B1 B3 1.664(2) . ?
B1 S2 1.8372(18) . ?
S2 C6 1.7526(16) . ?
N1 C5 1.353(2) . ?
N1 C3 1.453(2) . ?
N1 C10 1.480(2) . ?
N2 C5 1.354(2) . ?
N2 C1 1.446(2) . ?
N2 C9 1.472(2) . ?
C1 C11 1.402(2) . ?
C1 C2 1.406(2) . ?
C2 C16 1.395(2) . ?
C2 C15 1.496(2) . ?
C3 C4 1.408(2) . ?
C3 C12 1.415(2) . ?
C4 C19 1.394(2) . ?
C4 C14 1.516(2) . ?
C5 B3 1.584(2) . ?
C6 C27 1.392(2) . ?
C6 C7 1.399(2) . ?
C7 C18 1.397(2) . ?
C8 C13 1.388(3) . ?
C8 C11 1.393(2) . ?
C8 H00C 0.9300 . ?
C9 C10 1.523(2) . ?
C9 H00A 0.9700 . ?
C9 H00B 0.9700 . ?
C10 H00D 0.9700 . ?
C10 H00E 0.9700 . ?
C11 C17 1.513(2) . ?
C12 C26 1.392(2) . ?
C12 C20 1.519(2) . ?
C13 C16 1.389(3) . ?
C13 C29 1.511(2) . ?
C14 C23 1.530(3) . ?
C14 C25 1.530(2) . ?
C14 H00I 0.9800 . ?
C15 H00F 0.9600 . ?
C15 H00G 0.9600 . ?
C15 H00H 0.9600 . ?
C16 H00K 0.9300 . ?
C17 H00J 0.9600 . ?
C17 H00L 0.9600 . ?
C17 H00M 0.9600 . ?
C18 C22 1.384(3) . ?
C18 H00N 0.9300 . ?
C19 C21 1.380(3) . ?
C19 H00O 0.9300 . ?
C20 C30 1.531(3) . ?
C20 C24 1.536(3) . ?
C20 H00P 0.9800 . ?
C21 C26 1.382(3) . ?
C21 H00Q 0.9300 . ?
C22 C28 1.389(3) . ?
C22 H00R 0.9300 . ?
C23 H00S 0.9600 . ?
C23 H00T 0.9600 . ?
C23 H00U 0.9600 . ?
C24 H00V 0.9600 . ?
C24 H00W 0.9600 . ?
C24 H00X 0.9600 . ?
C25 H00Y 0.9600 . ?
C25 H00Z 0.9600 . ?
C25 H010 0.9600 . ?
C26 H011 0.9300 . ?
C27 C28 1.383(3) . ?
C27 H012 0.9300 . ?
C28 H013 0.9300 . ?
C29 H014 0.9600 . ?
C29 H015 0.9600 . ?
C29 H016 0.9600 . ?
C30 H017 0.9600 . ?
C30 H018 0.9600 . ?
C30 H019 0.9600 . ?
B3 B3 1.627(3) 2_666 ?
C1_1 C6_1 1.327(10) . ?
C1_1 C2_1 1.421(11) . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.380(9) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.381(8) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.390(8) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.412(9) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C1_11 C6_11 1.371(9) . ?
C1_11 C2_11 1.396(10) . ?
C1_11 H1_11 0.9300 . ?
C2_11 C3_11 1.341(11) . ?
C2_11 H2_11 0.9300 . ?
C3_11 C4_11 1.380(11) . ?
C3_11 H3_11 0.9300 . ?
C4_11 C5_11 1.379(10) . ?
C4_11 H4_11 0.9300 . ?
C5_11 C6_11 1.372(9) . ?
C5_11 H5_11 0.9300 . ?
C6_11 H6_11 0.9300 . ?

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
C7 S1 B1 99.28(8) . . ?
B3 B1 S1 127.26(12) . . ?
B3 B1 S2 124.63(12) . . ?
S1 B1 S2 108.10(9) . . ?
C6 S2 B1 98.91(8) . . ?
C5 N1 C3 128.91(13) . . ?
C5 N1 C10 111.85(13) . . ?
C3 N1 C10 116.54(13) . . ?
C5 N2 C1 126.98(13) . . ?
C5 N2 C9 112.41(13) . . ?
C1 N2 C9 119.44(13) . . ?
C11 C1 C2 120.47(15) . . ?
C11 C1 N2 117.33(14) . . ?
C2 C1 N2 121.87(14) . . ?
C16 C2 C1 118.14(15) . . ?
C16 C2 C15 119.00(15) . . ?
C1 C2 C15 122.83(14) . . ?
C4 C3 C12 120.45(15) . . ?
C4 C3 N1 119.23(14) . . ?
C12 C3 N1 119.67(14) . . ?
C19 C4 C3 118.75(16) . . ?
C19 C4 C14 117.40(15) . . ?
C3 C4 C14 123.85(15) . . ?
N1 C5 N2 108.63(13) . . ?
N1 C5 B3 126.79(14) . . ?
N2 C5 B3 124.20(14) . . ?
C27 C6 C7 119.87(15) . . ?
C27 C6 S2 123.41(13) . . ?
C7 C6 S2 116.71(12) . . ?
C18 C7 C6 119.82(15) . . ?
C18 C7 S1 123.57(13) . . ?
C6 C7 S1 116.51(12) . . ?
C13 C8 C11 122.41(16) . . ?
C13 C8 H00C 118.8 . . ?
C11 C8 H00C 118.8 . . ?
N2 C9 C10 102.63(13) . . ?
N2 C9 H00A 111.2 . . ?
C10 C9 H00A 111.2 . . ?
N2 C9 H00B 111.2 . . ?
C10 C9 H00B 111.2 . . ?
H00A C9 H00B 109.2 . . ?
N1 C10 C9 103.15(13) . . ?
N1 C10 H00D 111.1 . . ?
C9 C10 H00D 111.1 . . ?
N1 C10 H00E 111.1 . . ?
C9 C10 H00E 111.1 . . ?
H00D C10 H00E 109.1 . . ?
C8 C11 C1 118.72(16) . . ?
C8 C11 C17 118.28(15) . . ?
C1 C11 C17 122.99(15) . . ?
C26 C12 C3 118.13(16) . . ?
C26 C12 C20 117.98(15) . . ?
C3 C12 C20 123.86(15) . . ?
C8 C13 C16 117.43(16) . . ?
C8 C13 C29 121.67(17) . . ?
C16 C13 C29 120.90(17) . . ?
C4 C14 C23 111.69(15) . . ?
C4 C14 C25 111.15(15) . . ?
C23 C14 C25 109.58(15) . . ?
C4 C14 H00I 108.1 . . ?
C23 C14 H00I 108.1 . . ?
C25 C14 H00I 108.1 . . ?
C2 C15 H00F 109.5 . . ?
C2 C15 H00G 109.5 . . ?
H00F C15 H00G 109.5 . . ?
C2 C15 H00H 109.5 . . ?
H00F C15 H00H 109.5 . . ?
H00G C15 H00H 109.5 . . ?
C13 C16 C2 122.79(16) . . ?
C13 C16 H00K 118.6 . . ?
C2 C16 H00K 118.6 . . ?
C11 C17 H00J 109.5 . . ?
C11 C17 H00L 109.5 . . ?
H00J C17 H00L 109.5 . . ?
C11 C17 H00M 109.5 . . ?
H00J C17 H00M 109.5 . . ?
H00L C17 H00M 109.5 . . ?
C22 C18 C7 119.79(16) . . ?
C22 C18 H00N 120.1 . . ?
C7 C18 H00N 120.1 . . ?
C21 C19 C4 121.37(17) . . ?
C21 C19 H00O 119.3 . . ?
C4 C19 H00O 119.3 . . ?
C12 C20 C30 110.97(15) . . ?
C12 C20 C24 111.93(16) . . ?
C30 C20 C24 110.12(16) . . ?
C12 C20 H00P 107.9 . . ?
C30 C20 H00P 107.9 . . ?
C24 C20 H00P 107.9 . . ?
C19 C21 C26 119.42(17) . . ?
C19 C21 H00Q 120.3 . . ?
C26 C21 H00Q 120.3 . . ?
C18 C22 C28 120.11(17) . . ?
C18 C22 H00R 119.9 . . ?
C28 C22 H00R 119.9 . . ?
C14 C23 H00S 109.5 . . ?
C14 C23 H00T 109.5 . . ?
H00S C23 H00T 109.5 . . ?
C14 C23 H00U 109.5 . . ?
H00S C23 H00U 109.5 . . ?
H00T C23 H00U 109.5 . . ?
C20 C24 H00V 109.5 . . ?
C20 C24 H00W 109.5 . . ?
H00V C24 H00W 109.5 . . ?
C20 C24 H00X 109.5 . . ?
H00V C24 H00X 109.5 . . ?
H00W C24 H00X 109.5 . . ?
C14 C25 H00Y 109.5 . . ?
C14 C25 H00Z 109.5 . . ?
H00Y C25 H00Z 109.5 . . ?
C14 C25 H010 109.5 . . ?
H00Y C25 H010 109.5 . . ?
H00Z C25 H010 109.5 . . ?
C21 C26 C12 121.87(17) . . ?
C21 C26 H011 119.1 . . ?
C12 C26 H011 119.1 . . ?
C28 C27 C6 119.78(17) . . ?
C28 C27 H012 120.1 . . ?
C6 C27 H012 120.1 . . ?
C27 C28 C22 120.59(18) . . ?
C27 C28 H013 119.7 . . ?
C22 C28 H013 119.7 . . ?
C13 C29 H014 109.5 . . ?
C13 C29 H015 109.5 . . ?
H014 C29 H015 109.5 . . ?
C13 C29 H016 109.5 . . ?
H014 C29 H016 109.5 . . ?
H015 C29 H016 109.5 . . ?
C20 C30 H017 109.5 . . ?
C20 C30 H018 109.5 . . ?
H017 C30 H018 109.5 . . ?
C20 C30 H019 109.5 . . ?
H017 C30 H019 109.5 . . ?
H018 C30 H019 109.5 . . ?
C5 B3 B3 114.11(16) . 2_666 ?
C5 B3 B1 118.66(13) . . ?
B3 B3 B1 127.04(17) 2_666 . ?
C6_1 C1_1 C2_1 125.1(7) . . ?
C6_1 C1_1 H1_1 117.5 . . ?
C2_1 C1_1 H1_1 117.5 . . ?
C3_1 C2_1 C1_1 113.8(7) . . ?
C3_1 C2_1 H2_1 123.1 . . ?
C1_1 C2_1 H2_1 123.1 . . ?
C2_1 C3_1 C4_1 123.0(6) . . ?
C2_1 C3_1 H3_1 118.5 . . ?
C4_1 C3_1 H3_1 118.5 . . ?
C3_1 C4_1 C5_1 120.7(5) . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 117.5(5) . . ?
C4_1 C5_1 H5_1 121.2 . . ?
C6_1 C5_1 H5_1 121.2 . . ?
C1_1 C6_1 C5_1 119.7(6) . . ?
C1_1 C6_1 H6_1 120.2 . . ?
C5_1 C6_1 H6_1 120.2 . . ?
C6_11 C1_11 C2_11 116.7(6) . . ?
C6_11 C1_11 H1_11 121.7 . . ?
C2_11 C1_11 H1_11 121.7 . . ?
C3_11 C2_11 C1_11 122.4(8) . . ?
C3_11 C2_11 H2_11 118.8 . . ?
C1_11 C2_11 H2_11 118.8 . . ?
C2_11 C3_11 C4_11 120.2(7) . . ?
C2_11 C3_11 H3_11 119.9 . . ?
C4_11 C3_11 H3_11 119.9 . . ?
C5_11 C4_11 C3_11 118.9(7) . . ?
C5_11 C4_11 H4_11 120.5 . . ?
C3_11 C4_11 H4_11 120.5 . . ?
C6_11 C5_11 C4_11 120.0(6) . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 121.7(6) . . ?
C1_11 C6_11 H6_11 119.1 . . ?
C5_11 C6_11 H6_11 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 S1 B1 B3 -177.16(14) . . . . ?
C7 S1 B1 S2 3.59(10) . . . . ?
B3 B1 S2 C6 174.82(13) . . . . ?
S1 B1 S2 C6 -5.91(10) . . . . ?
C5 N2 C1 C11 -98.28(19) . . . . ?
C9 N2 C1 C11 68.36(19) . . . . ?
C5 N2 C1 C2 88.2(2) . . . . ?
C9 N2 C1 C2 -105.16(18) . . . . ?
C11 C1 C2 C16 2.3(2) . . . . ?
N2 C1 C2 C16 175.60(14) . . . . ?
C11 C1 C2 C15 -175.92(15) . . . . ?
N2 C1 C2 C15 -2.6(2) . . . . ?
C5 N1 C3 C4 -123.87(18) . . . . ?
C10 N1 C3 C4 76.44(19) . . . . ?
C5 N1 C3 C12 65.3(2) . . . . ?
C10 N1 C3 C12 -94.44(18) . . . . ?
C12 C3 C4 C19 -0.7(2) . . . . ?
N1 C3 C4 C19 -171.51(15) . . . . ?
C12 C3 C4 C14 178.42(15) . . . . ?
N1 C3 C4 C14 7.6(2) . . . . ?
C3 N1 C5 N2 -161.91(15) . . . . ?
C10 N1 C5 N2 -1.45(18) . . . . ?
C3 N1 C5 B3 25.0(2) . . . . ?
C10 N1 C5 B3 -174.57(14) . . . . ?
C1 N2 C5 N1 161.01(14) . . . . ?
C9 N2 C5 N1 -6.41(18) . . . . ?
C1 N2 C5 B3 -25.7(2) . . . . ?
C9 N2 C5 B3 166.92(14) . . . . ?
B1 S2 C6 C27 -172.24(17) . . . . ?
B1 S2 C6 C7 7.11(15) . . . . ?
C27 C6 C7 C18 -2.6(3) . . . . ?
S2 C6 C7 C18 177.99(13) . . . . ?
C27 C6 C7 S1 173.90(15) . . . . ?
S2 C6 C7 S1 -5.47(18) . . . . ?
B1 S1 C7 C18 177.25(15) . . . . ?
B1 S1 C7 C6 0.86(15) . . . . ?
C5 N2 C9 C10 11.06(18) . . . . ?
C1 N2 C9 C10 -157.42(14) . . . . ?
C5 N1 C10 C9 8.10(18) . . . . ?
C3 N1 C10 C9 171.19(13) . . . . ?
N2 C9 C10 N1 -10.77(16) . . . . ?
C13 C8 C11 C1 0.5(2) . . . . ?
C13 C8 C11 C17 -178.63(15) . . . . ?
C2 C1 C11 C8 -1.6(2) . . . . ?
N2 C1 C11 C8 -175.19(14) . . . . ?
C2 C1 C11 C17 177.49(15) . . . . ?
N2 C1 C11 C17 3.9(2) . . . . ?
C4 C3 C12 C26 0.8(2) . . . . ?
N1 C3 C12 C26 171.61(15) . . . . ?
C4 C3 C12 C20 -177.02(16) . . . . ?
N1 C3 C12 C20 -6.3(2) . . . . ?
C11 C8 C13 C16 -0.1(2) . . . . ?
C11 C8 C13 C29 -179.56(16) . . . . ?
C19 C4 C14 C23 67.8(2) . . . . ?
C3 C4 C14 C23 -111.30(19) . . . . ?
C19 C4 C14 C25 -54.9(2) . . . . ?
C3 C4 C14 C25 125.98(17) . . . . ?
C8 C13 C16 C2 0.9(2) . . . . ?
C29 C13 C16 C2 -179.67(16) . . . . ?
C1 C2 C16 C13 -2.0(2) . . . . ?
C15 C2 C16 C13 176.31(15) . . . . ?
C6 C7 C18 C22 2.2(3) . . . . ?
S1 C7 C18 C22 -174.12(15) . . . . ?
C3 C4 C19 C21 0.3(3) . . . . ?
C14 C4 C19 C21 -178.87(18) . . . . ?
C26 C12 C20 C30 -75.7(2) . . . . ?
C3 C12 C20 C30 102.1(2) . . . . ?
C26 C12 C20 C24 47.7(2) . . . . ?
C3 C12 C20 C24 -134.40(17) . . . . ?
C4 C19 C21 C26 -0.1(3) . . . . ?
C7 C18 C22 C28 -0.2(3) . . . . ?
C19 C21 C26 C12 0.2(3) . . . . ?
C3 C12 C26 C21 -0.6(3) . . . . ?
C20 C12 C26 C21 177.38(18) . . . . ?
C7 C6 C27 C28 1.2(3) . . . . ?
S2 C6 C27 C28 -179.52(17) . . . . ?
C6 C27 C28 C22 0.8(4) . . . . ?
C18 C22 C28 C27 -1.3(3) . . . . ?
N1 C5 B3 B3 78.3(2) . . . 2_666 ?
N2 C5 B3 B3 -93.8(2) . . . 2_666 ?
N1 C5 B3 B1 -106.45(18) . . . . ?
N2 C5 B3 B1 81.45(19) . . . . ?
S1 B1 B3 C5 -23.5(2) . . . . ?
S2 B1 B3 C5 155.62(12) . . . . ?
S1 B1 B3 B3 151.04(17) . . . 2_666 ?
S2 B1 B3 B3 -29.8(3) . . . 2_666 ?
C6_1 C1_1 C2_1 C3_1 -2.4(10) . . . . ?
C1_1 C2_1 C3_1 C4_1 3.0(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.5(9) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.9(8) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.2(10) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.5(8) . . . . ?
C6_11 C1_11 C2_11 C3_11 2.5(10) . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0(11) . . . . ?
C2_11 C3_11 C4_11 C5_11 -0.6(10) . . . . ?
C3_11 C4_11 C5_11 C6_11 -1.3(9) . . . . ?
C2_11 C1_11 C6_11 C5_11 -4.4(9) . . . . ?
C4_11 C5_11 C6_11 C1_11 3.9(9) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1882021'
loop_
_audit_author_name
_audit_author_address
'Tobias Brueckner'
;Julius-Maximilians Universit?t W?rzburg
Germany
;
_audit_update_record             
;
2018-11-29 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_tobr047_a_sq        
;
PROBLEM: Short Intra H...H Contact  H20A_2   ..H1AB_51  .       1.45 Ang.  
RESPONSE: The distance between the two mentioned protons is to short due to disorder in an ethyl group and comes from automatic HFIX
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H134 B8 N8 S8'
_chemical_formula_sum            'C116 H134 B8 N8 S8'
_chemical_formula_weight         1983.26

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'
S S 0.1246 0.1234 '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                   12.532(4)
_cell_length_b                   18.541(5)
_cell_length_c                   26.605(5)
_cell_angle_alpha                106.073(17)
_cell_angle_beta                 100.060(18)
_cell_angle_gamma                94.42(3)
_cell_volume                     5797(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            141897
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22818
_reflns_number_gt                16790
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The atomic displacement parameters of 
atoms XXX were restraint with RIGU keyword in ShelXL input ('enhanced rigid 
bond' restraint for all bonds in the connectivity list. Standard values of 
0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms XXX and XXX of the residue YYY were 
restrained to the same value with similarity restraint SIMU.
The distances between atoms XXX and YYY were restrained to the value of ???.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+1.4559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22818
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.20220(19) 0.74730(12) 0.08636(9) 0.0375(5) Uani 1 1 d . . . . .
N1_1 N 0.30529(13) 0.89612(8) 0.02013(7) 0.0367(4) Uani 1 1 d . . . . .
C1_1 C 0.23905(15) 0.86118(10) 0.04409(7) 0.0327(4) Uani 1 1 d . . . . .
S1_1 S 0.31496(5) 0.76068(4) 0.14303(2) 0.04944(14) Uani 1 1 d . . . . .
B2_1 B 0.20368(17) 0.77326(11) 0.03042(9) 0.0313(4) Uani 1 1 d . . . . .
C2_1 C 0.2483(2) 0.99228(12) 0.08254(11) 0.0629(7) Uani 1 1 d . . . . .
H2A_1 H 0.285111 1.024404 0.118748 0.075 Uiso 1 1 calc R U . . .
H2AB_1 H 0.187036 1.016829 0.068710 0.075 Uiso 1 1 calc R U . . .
S2_1 S 0.07859(5) 0.70824(3) 0.10194(2) 0.04939(14) Uani 1 1 d . . . . .
N2_1 N 0.20992(15) 0.91602(9) 0.08315(7) 0.0413(4) Uani 1 1 d . . . . .
B3_1 B 0.15618(17) 0.72287(12) -0.03081(9) 0.0318(4) Uani 1 1 d . . . . .
S3_1 S 0.03473(4) 0.83074(3) -0.08573(2) 0.04160(12) Uani 1 1 d . . . . .
C3_1 C 0.3269(2) 0.97860(11) 0.04580(11) 0.0561(6) Uani 1 1 d . . . . .
H3A_1 H 0.312923 1.006481 0.019018 0.067 Uiso 1 1 calc R U . . .
H3AB_1 H 0.403396 0.994077 0.065917 0.067 Uiso 1 1 calc R U . . .
N3_1 N 0.03688(13) 0.59281(9) -0.08139(7) 0.0417(4) Uani 1 1 d . . . . .
B4_1 B 0.12099(18) 0.75689(12) -0.08305(9) 0.0361(5) Uani 1 1 d . . . . .
C5_1 C 0.46757(17) 0.82954(11) 0.01181(9) 0.0418(5) Uani 1 1 d . . . . .
C6_1 C 0.54635(19) 0.80601(13) -0.01791(11) 0.0522(6) Uani 1 1 d . . . . .
H6_1 H 0.602955 0.781398 -0.003883 0.063 Uiso 1 1 calc R U . . .
C7_1 C 0.5446(2) 0.81737(14) -0.06701(11) 0.0590(6) Uani 1 1 d . . . . .
H7_1 H 0.599234 0.800549 -0.086518 0.071 Uiso 1 1 calc R U . . .
C8_1 C 0.4639(2) 0.85300(13) -0.08756(10) 0.0537(6) Uani 1 1 d . . . . .
H8_1 H 0.463175 0.860713 -0.121455 0.064 Uiso 1 1 calc R U . . .
C9_1 C 0.38251(17) 0.87828(11) -0.05995(9) 0.0427(5) Uani 1 1 d . . . . .
C10_1 C 0.29871(19) 0.91937(13) -0.08477(10) 0.0511(6) Uani 1 1 d . . . . .
H10A_1 H 0.241462 0.927945 -0.063197 0.061 Uiso 1 1 calc R U . . .
H10B_1 H 0.263320 0.886637 -0.121016 0.061 Uiso 1 1 calc R U . . .
C11_1 C 0.3455(2) 0.99457(15) -0.08888(13) 0.0662(7) Uani 1 1 d . . . . .
H11A_1 H 0.287004 1.017846 -0.105465 0.099 Uiso 1 1 calc R U . . .
H11B_1 H 0.401316 0.986612 -0.110782 0.099 Uiso 1 1 calc R U . . .
H11C_1 H 0.378707 1.028042 -0.053060 0.099 Uiso 1 1 calc R U . . .
C12_1 C 0.47260(18) 0.81825(14) 0.06569(10) 0.0499(5) Uani 1 1 d . . . . .
H12A_1 H 0.421590 0.772482 0.061485 0.060 Uiso 1 1 calc R U . . .
H12B_1 H 0.445649 0.861913 0.088524 0.060 Uiso 1 1 calc R U . . .
C13_1 C 0.5850(2) 0.80960(15) 0.09517(12) 0.0631(7) Uani 1 1 d . . . . .
H13A_1 H 0.580706 0.809048 0.131500 0.095 Uiso 1 1 calc R U . . .
H13B_1 H 0.638282 0.852172 0.096853 0.095 Uiso 1 1 calc R U . . .
H13C_1 H 0.607820 0.762031 0.076041 0.095 Uiso 1 1 calc R U . . .
C14_1 C 0.13173(18) 0.90704(11) 0.11558(8) 0.0420(5) Uani 1 1 d . . . . .
C15_1 C 0.01996(19) 0.89143(12) 0.09274(9) 0.0459(5) Uani 1 1 d . . . . .
C16_1 C -0.0523(2) 0.88208(15) 0.12522(11) 0.0611(6) Uani 1 1 d . . . . .
H16_1 H -0.128491 0.870582 0.110480 0.073 Uiso 1 1 calc R U . . .
C17_1 C -0.0151(3) 0.88924(18) 0.17865(11) 0.0738(8) Uani 1 1 d . . . . .
H17_1 H -0.065179 0.880912 0.200090 0.089 Uiso 1 1 calc R U . . .
C18_1 C 0.0940(3) 0.90832(17) 0.20053(10) 0.0709(8) Uani 1 1 d . . . . .
H18_1 H 0.118409 0.914424 0.237516 0.085 Uiso 1 1 calc R U . . .
C19_1 C 0.1703(2) 0.91905(14) 0.17026(9) 0.0557(6) Uani 1 1 d . . . . .
C20_1 C 0.2882(2) 0.94634(16) 0.19786(11) 0.0711(8) Uani 1 1 d . . . . .
H20A_1 H 0.334642 0.939062 0.170777 0.085 Uiso 1 1 calc R U . . .
H20B_1 H 0.311772 0.915764 0.221950 0.085 Uiso 1 1 calc R U . . .
C21_1 C 0.3043(3) 1.0303(2) 0.23035(14) 0.1043(13) Uani 1 1 d . . . . .
H21A_1 H 0.380278 1.045164 0.249979 0.157 Uiso 1 1 calc R U . . .
H21B_1 H 0.255171 1.038153 0.255699 0.157 Uiso 1 1 calc R U . . .
H21C_1 H 0.287877 1.061101 0.206127 0.157 Uiso 1 1 calc R U . . .
C22_1 C -0.0203(2) 0.88412(14) 0.03469(9) 0.0532(6) Uani 1 1 d . . . . .
H22A_1 H 0.032202 0.916807 0.023991 0.064 Uiso 1 1 calc R U . . .
H22B_1 H -0.018136 0.831180 0.013814 0.064 Uiso 1 1 calc R U . . .
C23_1 C -0.1297(3) 0.9031(3) 0.01895(15) 0.1263(18) Uani 1 1 d . . . . .
H23A_1 H -0.149541 0.889891 -0.020096 0.190 Uiso 1 1 calc R U . . .
H23B_1 H -0.130434 0.957505 0.034471 0.190 Uiso 1 1 calc R U . . .
H23C_1 H -0.182378 0.874644 0.031908 0.190 Uiso 1 1 calc R U . . .
C24_1 C 0.12707(15) 0.63475(10) -0.04545(8) 0.0332(4) Uani 1 1 d . . . . .
C25_1 C 0.14125(19) 0.50613(12) -0.05785(11) 0.0572(6) Uani 1 1 d . . . . .
H25A_1 H 0.139039 0.474112 -0.033716 0.069 Uiso 1 1 calc R U . . .
H25B_1 H 0.184707 0.484339 -0.084693 0.069 Uiso 1 1 calc R U . . .
C26_1 C 0.0295(2) 0.51280(12) -0.08397(13) 0.0647(8) Uani 1 1 d . . . . .
H26A_1 H 0.010510 0.479915 -0.121432 0.078 Uiso 1 1 calc R U . . .
H26B_1 H -0.025532 0.499489 -0.064336 0.078 Uiso 1 1 calc R U . . .
C27_1 C -0.05923(16) 0.62007(11) -0.10374(9) 0.0429(5) Uani 1 1 d . . . . .
C28_1 C -0.12850(16) 0.65322(12) -0.07080(9) 0.0428(5) Uani 1 1 d . . . . .
C29_1 C -0.22374(19) 0.67527(15) -0.09442(11) 0.0597(6) Uani 1 1 d . . . . .
H29_1 H -0.271393 0.698740 -0.072661 0.072 Uiso 1 1 calc R U . . .
C30_1 C -0.2498(2) 0.66365(19) -0.14858(13) 0.0758(8) Uani 1 1 d . . . . .
H30_1 H -0.314573 0.679744 -0.163856 0.091 Uiso 1 1 calc R U . . .
C31_1 C -0.1831(2) 0.62901(19) -0.18073(12) 0.0747(8) Uani 1 1 d . . . . .
H31_1 H -0.202703 0.620764 -0.218213 0.090 Uiso 1 1 calc R U . . .
C32_1 C -0.0868(2) 0.60562(15) -0.15946(10) 0.0586(6) Uani 1 1 d . . . . .
C33_1 C -0.0193(3) 0.56542(19) -0.19808(13) 0.0846(10) Uani 1 1 d . . . . .
H33A_1 H 0.005716 0.600810 -0.216792 0.102 Uiso 1 1 calc R U . . .
H33B_1 H 0.046580 0.553122 -0.177219 0.102 Uiso 1 1 calc R U . . .
C34_1 C -0.0756(4) 0.4960(2) -0.23802(15) 0.1184(15) Uani 1 1 d . . . . .
H34A_1 H -0.029815 0.478016 -0.264056 0.178 Uiso 1 1 calc R U . . .
H34B_1 H -0.145104 0.506132 -0.256389 0.178 Uiso 1 1 calc R U . . .
H34C_1 H -0.089653 0.457279 -0.220469 0.178 Uiso 1 1 calc R U . . .
C35_1 C -0.10083(17) 0.66467(13) -0.01154(9) 0.0452(5) Uani 1 1 d . . . . .
H35A_1 H -0.044360 0.709398 0.004803 0.054 Uiso 1 1 calc R U . . .
H35B_1 H -0.067866 0.620176 -0.005487 0.054 Uiso 1 1 calc R U . . .
C36_1 C -0.1948(2) 0.67589(18) 0.01771(12) 0.0674(7) Uani 1 1 d . . . . .
H36A_1 H -0.168564 0.679221 0.055315 0.101 Uiso 1 1 calc R U . . .
H36B_1 H -0.252746 0.632929 0.001326 0.101 Uiso 1 1 calc R U . . .
H36C_1 H -0.223609 0.722761 0.015382 0.101 Uiso 1 1 calc R U . . .
C37_1 C 0.2411(2) 0.73649(15) 0.18759(9) 0.0553(6) Uani 1 1 d . . . . .
C38_1 C 0.2863(3) 0.7435(2) 0.24095(12) 0.0883(10) Uani 1 1 d . . . . .
H38_1 H 0.361978 0.760422 0.254923 0.106 Uiso 1 1 calc R U . . .
C39_1 C 0.2194(4) 0.7253(3) 0.27304(13) 0.1056(13) Uani 1 1 d . . . . .
H39_1 H 0.250115 0.729234 0.309118 0.127 Uiso 1 1 calc R U . . .
C40_1 C 0.1092(4) 0.7017(2) 0.25377(14) 0.0941(11) Uani 1 1 d . . . . .
H40_1 H 0.064123 0.690835 0.276720 0.113 Uiso 1 1 calc R U . . .
C41_1 C 0.0646(3) 0.69375(18) 0.20116(12) 0.0744(8) Uani 1 1 d . . . . .
H41_1 H -0.011084 0.676389 0.187469 0.089 Uiso 1 1 calc R U . . .
C42_1 C 0.1305(2) 0.71124(14) 0.16810(10) 0.0537(6) Uani 1 1 d . . . . .
C43_1 C 0.09645(18) 0.78467(11) -0.17979(8) 0.0417(5) Uani 1 1 d . . . . .
C44_1 C 0.1030(2) 0.78537(15) -0.23130(9) 0.0583(6) Uani 1 1 d . . . . .
H44_1 H 0.140164 0.749412 -0.252149 0.070 Uiso 1 1 calc R U . . .
C45_1 C 0.0555(3) 0.83836(16) -0.25206(11) 0.0674(7) Uani 1 1 d . . . . .
H45_1 H 0.059345 0.838462 -0.287380 0.081 Uiso 1 1 calc R U . . .
C46_1 C 0.0026(2) 0.89093(15) -0.22200(11) 0.0652(7) Uani 1 1 d . . . . .
H46_1 H -0.027849 0.928162 -0.236312 0.078 Uiso 1 1 calc R U . . .
C47_1 C -0.0068(2) 0.89032(13) -0.17125(10) 0.0533(6) Uani 1 1 d . . . . .
H47_1 H -0.044673 0.926409 -0.150941 0.064 Uiso 1 1 calc R U . . .
C48_1 C 0.03952(17) 0.83636(11) -0.14983(8) 0.0398(4) Uani 1 1 d . . . . .
C49_1 C 0.30267(15) 0.59554(10) -0.00503(8) 0.0348(4) Uani 1 1 d . . . . .
C50_1 C 0.37844(16) 0.61410(11) -0.03394(8) 0.0382(4) Uani 1 1 d . . . . .
C51_1 C 0.48899(17) 0.61573(12) -0.01326(9) 0.0449(5) Uani 1 1 d . . . . .
H51_1 H 0.541894 0.629754 -0.031615 0.054 Uiso 1 1 calc R U . . .
C52_1 C 0.52316(17) 0.59749(13) 0.03311(10) 0.0486(5) Uani 1 1 d . . . . .
H52_1 H 0.598986 0.599143 0.046554 0.058 Uiso 1 1 calc R U . . .
C53_1 C 0.44716(18) 0.57674(12) 0.06018(9) 0.0452(5) Uani 1 1 d . . . . .
H53_1 H 0.471416 0.563314 0.091850 0.054 Uiso 1 1 calc R U . . .
C54_1 C 0.33577(16) 0.57518(10) 0.04187(8) 0.0383(4) Uani 1 1 d . . . . .
C55_1 C 0.25340(19) 0.54956(13) 0.07096(10) 0.0491(5) Uani 1 1 d . . . . .
H55A_1 H 0.215095 0.499133 0.048712 0.059 Uiso 1 1 calc R U . . .
H55B_1 H 0.198133 0.585073 0.074021 0.059 Uiso 1 1 calc R U . . .
C56_1 C 0.2990(2) 0.54436(17) 0.12630(11) 0.0670(7) Uani 1 1 d . . . . .
H56A_1 H 0.238724 0.532124 0.142809 0.100 Uiso 1 1 calc R U . . .
H56B_1 H 0.341125 0.592987 0.148318 0.100 Uiso 1 1 calc R U . . .
H56C_1 H 0.346798 0.504603 0.123566 0.100 Uiso 1 1 calc R U . . .
C57_1 C 0.34482(18) 0.63148(13) -0.08614(9) 0.0470(5) Uani 1 1 d . . . . .
H57A_1 H 0.269424 0.606130 -0.102829 0.056 Uiso 1 1 calc R U . . .
H57B_1 H 0.343003 0.686722 -0.078293 0.056 Uiso 1 1 calc R U . . .
C58_1 C 0.4162(3) 0.6082(2) -0.12613(12) 0.0981(12) Uani 1 1 d . . . . .
H58A_1 H 0.387082 0.621537 -0.158534 0.147 Uiso 1 1 calc R U . . .
H58B_1 H 0.417505 0.553335 -0.135100 0.147 Uiso 1 1 calc R U . . .
H58C_1 H 0.490655 0.634429 -0.110834 0.147 Uiso 1 1 calc R U . . .
C4_1 C 0.38361(16) 0.86429(10) -0.01079(9) 0.0373(4) Uani 1 1 d . . . . .
S4_1 S 0.16286(5) 0.72540(3) -0.14721(2) 0.04496(13) Uani 1 1 d . . . . .
N4_1 N 0.18683(13) 0.58487(8) -0.02759(7) 0.0374(4) Uani 1 1 d . . . . .
B1_2 B 0.7261(2) 0.74693(14) 0.54909(10) 0.0476(6) Uani 1 1 d . . . . .
S1_2 S 0.80047(6) 0.79717(4) 0.61639(2) 0.06203(18) Uani 1 1 d . . . . .
C1_2 C 0.77253(17) 0.60300(11) 0.44583(8) 0.0376(4) Uani 1 1 d . . . . .
N1_2 N 0.84037(15) 0.58326(9) 0.48429(7) 0.0431(4) Uani 1 1 d . . . . .
B2_2 B 0.7541(2) 0.75462(13) 0.49088(10) 0.0419(5) Uani 1 1 d . . . . .
S2_2 S 0.61246(6) 0.68361(4) 0.55369(2) 0.05523(16) Uani 1 1 d . . . . .
N2_2 N 0.71542(15) 0.53744(9) 0.41074(7) 0.0448(4) Uani 1 1 d . . . . .
C2_2 C 0.8388(2) 0.50030(12) 0.47089(11) 0.0626(7) Uani 1 1 d . . . . .
H2A_2 H 0.836090 0.482508 0.502519 0.075 Uiso 1 1 calc R U . . .
H2AB_2 H 0.903694 0.484300 0.456430 0.075 Uiso 1 1 calc R U . . .
B3_2 B 0.7642(2) 0.68461(13) 0.44047(9) 0.0390(5) Uani 1 1 d . . . . .
S3_2 S 0.63336(5) 0.71326(4) 0.33862(2) 0.05334(15) Uani 1 1 d . . . . .
N3_2 N 0.68184(18) 0.88469(10) 0.50100(9) 0.0581(5) Uani 1 1 d . . . . .
C3_2 C 0.7357(2) 0.47135(13) 0.42923(11) 0.0619(7) Uani 1 1 d . . . . .
H3A_2 H 0.746327 0.428072 0.399783 0.074 Uiso 1 1 calc R U . . .
H3AB_2 H 0.674908 0.455686 0.444819 0.074 Uiso 1 1 calc R U . . .
B4_2 B 0.7494(2) 0.68520(13) 0.37620(10) 0.0438(6) Uani 1 1 d . . . . .
S4_2 S 0.84278(5) 0.65184(4) 0.33183(2) 0.05071(15) Uani 1 1 d . . . . .
C5_2 C 0.9517(2) 0.63415(14) 0.57424(10) 0.0568(6) Uani 1 1 d . . . . .
C6_2 C 1.0500(3) 0.67140(16) 0.60776(11) 0.0718(8) Uani 1 1 d . . . . .
H6_2 H 1.059819 0.678056 0.645063 0.086 Uiso 1 1 calc R U . . .
C7_2 C 1.1338(3) 0.69893(16) 0.58757(13) 0.0755(9) Uani 1 1 d . . . . .
H7_2 H 1.200374 0.724419 0.611010 0.091 Uiso 1 1 calc R U . . .
C8_2 C 1.1209(2) 0.68948(14) 0.53407(12) 0.0656(7) Uani 1 1 d . . . . .
H8_2 H 1.179081 0.708458 0.520720 0.079 Uiso 1 1 calc R U . . .
C9_2 C 1.0244(2) 0.65271(12) 0.49860(10) 0.0515(6) Uani 1 1 d . . . . .
C10_2 C 1.0130(2) 0.64219(17) 0.43967(11) 0.0622(7) Uani 1 1 d . . . . .
H10A_2 H 0.976046 0.683940 0.431191 0.075 Uiso 1 1 calc R U . . .
H10B_2 H 0.964203 0.594380 0.420156 0.075 Uiso 1 1 calc R U . . .
C11_2 C 1.1172(3) 0.6398(2) 0.41817(15) 0.0853(9) Uani 1 1 d . . . . .
H11A_2 H 1.099058 0.628156 0.379180 0.128 Uiso 1 1 calc R U . . .
H11B_2 H 1.157188 0.600598 0.427828 0.128 Uiso 1 1 calc R U . . .
H11C_2 H 1.162780 0.689109 0.433583 0.128 Uiso 1 1 calc R U . . .
C12_2 C 0.62724(18) 0.52957(11) 0.36631(8) 0.0431(5) Uani 1 1 d . . . . .
C13_2 C 0.52466(19) 0.54783(13) 0.37494(9) 0.0486(5) Uani 1 1 d . . . . .
C14_2 C 0.4426(2) 0.54056(16) 0.33080(11) 0.0660(7) Uani 1 1 d . . . . .
H14_2 H 0.372378 0.553005 0.335923 0.079 Uiso 1 1 calc R U . . .
C15_2 C 0.4612(3) 0.51561(19) 0.27967(12) 0.0781(9) Uani 1 1 d . . . . .
H15_2 H 0.405249 0.513478 0.249948 0.094 Uiso 1 1 calc R U . . .
C16_2 C 0.5600(3) 0.49400(17) 0.27185(10) 0.0732(8) Uani 1 1 d . . . . .
H16_2 H 0.571078 0.475286 0.236369 0.088 Uiso 1 1 calc R U . . .
C17_2 C 0.6449(2) 0.49859(13) 0.31428(10) 0.0558(6) Uani 1 1 d . . . . .
C18_2 C 0.75222(19) 0.83578(12) 0.48406(9) 0.0458(5) Uani 1 1 d . . . . .
C19_2 C 0.7976(3) 0.94932(16) 0.46485(16) 0.0944(12) Uani 1 1 d . . . . .
H19A_2 H 0.786939 0.958748 0.429564 0.113 Uiso 1 1 calc R U . . .
H19B_2 H 0.858352 0.986343 0.489654 0.113 Uiso 1 1 calc R U . . .
C20_2 C 0.6961(3) 0.95472(15) 0.48603(16) 0.0845(10) Uani 1 1 d . . . . .
H20A_2 H 0.704255 0.999887 0.517458 0.101 Uiso 1 1 calc R U . . .
H20B_2 H 0.633362 0.957035 0.458406 0.101 Uiso 1 1 calc R U . . .
C21_2 C 0.9307(2) 0.85868(12) 0.45601(10) 0.0521(6) Uani 1 1 d . . . . .
C22_2 C 0.9607(2) 0.85565(13) 0.40674(11) 0.0586(7) Uani 1 1 d . . . . .
C23_2 C 1.0699(3) 0.85094(15) 0.40409(13) 0.0725(8) Uani 1 1 d . . . . .
H23_2 H 1.091955 0.847562 0.371206 0.087 Uiso 1 1 calc R U . . .
C24_2 C 1.1472(3) 0.85107(16) 0.44818(14) 0.0754(9) Uani 1 1 d . . . . .
H24_2 H 1.221227 0.847510 0.445352 0.090 Uiso 1 1 calc R U . . .
C25_2 C 1.1163(2) 0.85637(14) 0.49628(13) 0.0691(7) Uani 1 1 d . . . . .
H25_2 H 1.169857 0.856711 0.526454 0.083 Uiso 1 1 calc R U . . .
C26_2 C 1.0086(2) 0.86122(13) 0.50136(11) 0.0577(6) Uani 1 1 d . . . . .
C27_2 C 0.5905(2) 0.87024(14) 0.52456(10) 0.0580(6) Uani 1 1 d . . . . .
C28_2 C 0.5980(3) 0.90866(18) 0.57901(12) 0.0773(9) Uani 1 1 d . . . . .
C29_2 C 0.5101(3) 0.8930(2) 0.60165(14) 0.1021(13) Uani 1 1 d . . . . .
H29_2 H 0.513767 0.916428 0.638613 0.123 Uiso 1 1 calc R U . . .
C30_2 C 0.4193(3) 0.8451(3) 0.57227(15) 0.1040(13) Uani 1 1 d . . . . .
H30_2 H 0.360433 0.835733 0.588737 0.125 Uiso 1 1 calc R U . . .
C31_2 C 0.4123(3) 0.8101(2) 0.51858(13) 0.0829(9) Uani 1 1 d . . . . .
H31_2 H 0.348104 0.776998 0.498360 0.100 Uiso 1 1 calc R U . . .
C32_2 C 0.4974(2) 0.82245(15) 0.49369(11) 0.0618(6) Uani 1 1 d . . . . .
C33_2 C 0.6684(2) 0.68927(13) 0.27557(9) 0.0499(5) Uani 1 1 d . . . . .
C34_2 C 0.7655(2) 0.65831(13) 0.27221(9) 0.0492(5) Uani 1 1 d . . . . .
C35_2 C 0.7965(2) 0.63470(16) 0.22285(10) 0.0635(7) Uani 1 1 d . . . . .
H35_2 H 0.861848 0.612402 0.220144 0.076 Uiso 1 1 calc R U . . .
C36_2 C 0.7317(3) 0.64397(17) 0.17803(11) 0.0753(8) Uani 1 1 d . . . . .
H36_2 H 0.752693 0.628232 0.144435 0.090 Uiso 1 1 calc R U . . .
C37_2 C 0.6370(3) 0.67591(16) 0.18191(11) 0.0728(8) Uani 1 1 d . . . . .
H37_2 H 0.593667 0.682735 0.150934 0.087 Uiso 1 1 calc R U . . .
C38_2 C 0.6038(3) 0.69824(15) 0.23007(10) 0.0640(7) Uani 1 1 d . . . . .
H38_2 H 0.537565 0.719512 0.232135 0.077 Uiso 1 1 calc R U . . .
C39_2 C 0.6334(2) 0.70377(13) 0.62318(9) 0.0521(6) Uani 1 1 d . . . . .
C40_2 C 0.7209(2) 0.75841(13) 0.65298(9) 0.0532(6) Uani 1 1 d . . . . .
C41_2 C 0.7430(3) 0.77720(16) 0.70850(10) 0.0679(7) Uani 1 1 d . . . . .
H41_2 H 0.802587 0.814503 0.728970 0.081 Uiso 1 1 calc R U . . .
C42_2 C 0.6785(3) 0.74170(18) 0.73355(11) 0.0790(9) Uani 1 1 d . . . . .
H42_2 H 0.692999 0.755182 0.771466 0.095 Uiso 1 1 calc R U . . .
C43_2 C 0.5936(3) 0.68717(19) 0.70457(12) 0.0821(9) Uani 1 1 d . . . . .
H43_2 H 0.550963 0.662230 0.722562 0.099 Uiso 1 1 calc R U . . .
C44_2 C 0.5689(3) 0.66772(16) 0.64935(11) 0.0706(8) Uani 1 1 d . . . . .
H44_2 H 0.508842 0.630386 0.629484 0.085 Uiso 1 1 calc R U . . .
C4_2 C 0.93889(19) 0.62748(11) 0.51974(9) 0.0462(5) Uani 1 1 d . . . . .
N4_2 N 0.82008(18) 0.87128(10) 0.46015(8) 0.0542(5) Uani 1 1 d . . . . .
C1_4 C 0.4870(10) 0.7871(6) 0.4361(5) 0.0637(19) Uani 0.705(5) 1 d . U P A 1
H1_4 H 0.549062 0.792568 0.420812 0.076 Uiso 0.705(5) 1 calc R U P A 1
C2_4 C 0.3865(4) 0.7443(4) 0.4014(2) 0.123(2) Uani 0.705(5) 1 d . U P A 1
H2A_4 H 0.323294 0.737983 0.415724 0.148 Uiso 0.705(5) 1 calc R U P A 1
H2B_4 H 0.383941 0.722456 0.364349 0.148 Uiso 0.705(5) 1 calc R U P A 1
C1_41 C 0.503(2) 0.7749(14) 0.4338(12) 0.065(4) Uani 0.295(5) 1 d . U P A 2
H1A_41 H 0.577954 0.764485 0.430186 0.078 Uiso 0.295(5) 1 calc R U P A 2
H1AB_41 H 0.452065 0.726984 0.420637 0.078 Uiso 0.295(5) 1 calc R U P A 2
C2_41 C 0.4638(10) 0.8357(7) 0.4062(4) 0.081(3) Uani 0.295(5) 1 d . U P A 2
H2A_41 H 0.449505 0.813628 0.367296 0.122 Uiso 0.295(5) 1 calc R U P A 2
H2B_41 H 0.520864 0.879449 0.416963 0.122 Uiso 0.295(5) 1 calc R U P A 2
H2C_41 H 0.396677 0.852110 0.417133 0.122 Uiso 0.295(5) 1 calc R U P A 2
C1_5 C 0.6963(5) 0.9602(3) 0.6171(2) 0.0790(15) Uani 0.705(5) 1 d . U P A 5
H1A_5 H 0.761636 0.955564 0.600821 0.095 Uiso 0.705(5) 1 calc R U P A 5
H1AB_5 H 0.711801 0.946556 0.650824 0.095 Uiso 0.705(5) 1 calc R U P A 5
C2_5 C 0.6660(6) 1.0459(3) 0.6286(3) 0.106(2) Uani 0.705(5) 1 d . U P A 5
H2A_5 H 0.730338 1.081609 0.649884 0.159 Uiso 0.705(5) 1 calc R U P A 5
H2B_5 H 0.606363 1.051158 0.648204 0.159 Uiso 0.705(5) 1 calc R U P A 5
H2C_5 H 0.642983 1.056700 0.594556 0.159 Uiso 0.705(5) 1 calc R U P A 5
C1_51 C 0.6994(13) 0.9734(8) 0.5995(6) 0.083(3) Uiso 0.295(5) 1 d D U P A 6
H1A_51 H 0.767089 0.949494 0.603554 0.100 Uiso 0.295(5) 1 calc R U P A 6
H1AB_51 H 0.701790 0.999302 0.571715 0.100 Uiso 0.295(5) 1 calc R U P A 6
C2_51 C 0.7000(15) 1.0306(10) 0.6500(6) 0.102(5) Uiso 0.295(5) 1 d D U P A 6
H2A_51 H 0.749308 1.076033 0.653243 0.153 Uiso 0.295(5) 1 calc R U P A 6
H2B_51 H 0.725095 1.010505 0.679805 0.153 Uiso 0.295(5) 1 calc R U P A 6
H2C_51 H 0.625840 1.043603 0.650874 0.153 Uiso 0.295(5) 1 calc R U P A 6
C1_6 C 0.9789(3) 0.86932(18) 0.55492(11) 0.0740(8) Uani 1 1 d . . . . .
H1A_6 H 0.917845 0.900120 0.557461 0.089 Uiso 1 1 calc R U . . .
H1AB_6 H 0.951004 0.818347 0.555796 0.089 Uiso 1 1 calc R U . . .
C2_6 C 1.0670(4) 0.9041(3) 0.60373(14) 0.1294(19) Uani 1 1 d . . . . .
H2A_6 H 1.036699 0.907636 0.635764 0.194 Uiso 1 1 calc R U . . .
H2B_6 H 1.095669 0.954843 0.603896 0.194 Uiso 1 1 calc R U . . .
H2C_6 H 1.126165 0.872457 0.603441 0.194 Uiso 1 1 calc R U . . .
C1_7 C 0.8784(3) 0.85849(16) 0.35880(11) 0.0692(8) Uani 1 1 d . . . . .
H1A_7 H 0.814864 0.819992 0.353494 0.083 Uiso 1 1 calc R U . . .
H1AB_7 H 0.852170 0.908619 0.367638 0.083 Uiso 1 1 calc R U . . .
C2_7 C 0.9145(4) 0.8460(3) 0.30659(15) 0.1136(14) Uani 1 1 d . . . . .
H2A_7 H 0.851580 0.843929 0.278322 0.170 Uiso 1 1 calc R U . . .
H2B_7 H 0.945370 0.798193 0.298059 0.170 Uiso 1 1 calc R U . . .
H2C_7 H 0.970091 0.887828 0.309252 0.170 Uiso 1 1 calc R U . . .
C1_8 C 0.7495(3) 0.46948(16) 0.30243(14) 0.0803(9) Uani 1 1 d . . . . .
H1A_8 H 0.775464 0.492886 0.276767 0.096 Uiso 1 1 calc R U . . .
H1AB_8 H 0.806021 0.484980 0.335797 0.096 Uiso 1 1 calc R U . . .
C2_8 C 0.7360(4) 0.3859(2) 0.27986(16) 0.1156(14) Uani 1 1 d . . . . .
H2A_8 H 0.801984 0.370486 0.267113 0.173 Uiso 1 1 calc R U . . .
H2B_8 H 0.672819 0.369485 0.249993 0.173 Uiso 1 1 calc R U . . .
H2C_8 H 0.724356 0.362367 0.307578 0.173 Uiso 1 1 calc R U . . .
C1_9 C 0.8596(13) 0.5979(8) 0.5962(6) 0.069(2) Uani 0.705(5) 1 d . U P A 3
H1A_9 H 0.791829 0.619743 0.587038 0.083 Uiso 0.705(5) 1 calc R U P A 3
H1AB_9 H 0.845156 0.542968 0.577131 0.083 Uiso 0.705(5) 1 calc R U P A 3
C2_9 C 0.8812(5) 0.6073(4) 0.6543(2) 0.0947(17) Uani 0.705(5) 1 d . U P A 3
H2A_9 H 0.818840 0.581833 0.663199 0.142 Uiso 0.705(5) 1 calc R U P A 3
H2B_9 H 0.891980 0.661330 0.673954 0.142 Uiso 0.705(5) 1 calc R U P A 3
H2C_9 H 0.947155 0.584954 0.664106 0.142 Uiso 0.705(5) 1 calc R U P A 3
C1_91 C 0.874(3) 0.611(2) 0.5968(17) 0.073(5) Uani 0.295(5) 1 d . U P A 4
H1_91 H 0.802365 0.625987 0.592182 0.088 Uiso 0.295(5) 1 calc R U P A 4
C2_91 C 0.9091(12) 0.5593(8) 0.6312(6) 0.089(3) Uani 0.295(5) 1 d . U P A 4
H2A_91 H 0.981253 0.546170 0.634653 0.107 Uiso 0.295(5) 1 calc R U P A 4
H2B_91 H 0.858795 0.540265 0.648800 0.107 Uiso 0.295(5) 1 calc R U P A 4
C1_10 C 0.5043(2) 0.57498(16) 0.43075(10) 0.0633(7) Uani 1 1 d . . . . .
H1A_10 H 0.563897 0.562121 0.455171 0.076 Uiso 1 1 calc R U . . .
H1AB_10 H 0.509301 0.630883 0.441078 0.076 Uiso 1 1 calc R U . . .
C2_10 C 0.3988(3) 0.5446(3) 0.43960(16) 0.1192(15) Uani 1 1 d . . . . .
H2A_10 H 0.394446 0.566156 0.477121 0.179 Uiso 1 1 calc R U . . .
H2B_10 H 0.393416 0.489387 0.430894 0.179 Uiso 1 1 calc R U . . .
H2C_10 H 0.338576 0.558294 0.416644 0.179 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 B2_1 1.689(3) . ?
B1_1 S2_1 1.820(2) . ?
B1_1 S1_1 1.824(2) . ?
N1_1 C1_1 1.358(2) . ?
N1_1 C4_1 1.446(3) . ?
N1_1 C3_1 1.474(2) . ?
C1_1 N2_1 1.361(2) . ?
C1_1 B2_1 1.578(3) . ?
S1_1 C37_1 1.754(3) . ?
B2_1 B3_1 1.617(3) . ?
C2_1 N2_1 1.463(3) . ?
C2_1 C3_1 1.493(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
S2_1 C42_1 1.750(2) . ?
N2_1 C14_1 1.443(3) . ?
B3_1 C24_1 1.569(3) . ?
B3_1 B4_1 1.685(3) . ?
S3_1 C48_1 1.748(2) . ?
S3_1 B4_1 1.818(2) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
N3_1 C24_1 1.368(2) . ?
N3_1 C27_1 1.439(3) . ?
N3_1 C26_1 1.461(3) . ?
B4_1 S4_1 1.827(2) . ?
C5_1 C6_1 1.392(3) . ?
C5_1 C4_1 1.408(3) . ?
C5_1 C12_1 1.496(3) . ?
C6_1 C7_1 1.377(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.367(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.394(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C4_1 1.400(3) . ?
C9_1 C10_1 1.510(3) . ?
C10_1 C11_1 1.510(3) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 C13_1 1.530(3) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.399(3) . ?
C14_1 C19_1 1.399(3) . ?
C15_1 C16_1 1.389(3) . ?
C15_1 C22_1 1.503(3) . ?
C16_1 C17_1 1.382(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.366(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.389(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.510(4) . ?
C20_1 C21_1 1.535(4) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 C23_1 1.461(4) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 N4_1 1.367(2) . ?
C25_1 N4_1 1.472(3) . ?
C25_1 C26_1 1.481(3) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 C28_1 1.396(3) . ?
C27_1 C32_1 1.406(3) . ?
C28_1 C29_1 1.394(3) . ?
C28_1 C35_1 1.504(3) . ?
C29_1 C30_1 1.372(4) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.368(4) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.393(4) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.518(4) . ?
C33_1 C34_1 1.457(4) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C36_1 1.517(3) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 C42_1 1.387(4) . ?
C37_1 C38_1 1.400(4) . ?
C38_1 C39_1 1.382(5) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.378(5) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.376(4) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.390(3) . ?
C41_1 H41_1 0.9500 . ?
C43_1 C44_1 1.391(3) . ?
C43_1 C48_1 1.394(3) . ?
C43_1 S4_1 1.752(2) . ?
C44_1 C45_1 1.379(4) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.372(4) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.379(3) . ?
C46_1 H46_1 0.9500 . ?
C47_1 C48_1 1.398(3) . ?
C47_1 H47_1 0.9500 . ?
C49_1 C50_1 1.401(3) . ?
C49_1 C54_1 1.405(3) . ?
C49_1 N4_1 1.447(2) . ?
C50_1 C51_1 1.393(3) . ?
C50_1 C57_1 1.508(3) . ?
C51_1 C52_1 1.374(3) . ?
C51_1 H51_1 0.9500 . ?
C52_1 C53_1 1.382(3) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.391(3) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.516(3) . ?
C55_1 C56_1 1.516(3) . ?
C55_1 H55A_1 0.9900 . ?
C55_1 H55B_1 0.9900 . ?
C56_1 H56A_1 0.9800 . ?
C56_1 H56B_1 0.9800 . ?
C56_1 H56C_1 0.9800 . ?
C57_1 C58_1 1.502(3) . ?
C57_1 H57A_1 0.9900 . ?
C57_1 H57B_1 0.9900 . ?
C58_1 H58A_1 0.9800 . ?
C58_1 H58B_1 0.9800 . ?
C58_1 H58C_1 0.9800 . ?
B1_2 B2_2 1.687(3) . ?
B1_2 S1_2 1.817(3) . ?
B1_2 S2_2 1.817(3) . ?
S1_2 C40_2 1.754(2) . ?
C1_2 N1_2 1.362(3) . ?
C1_2 N2_2 1.366(3) . ?
C1_2 B3_2 1.568(3) . ?
N1_2 C4_2 1.447(3) . ?
N1_2 C2_2 1.477(3) . ?
B2_2 C18_2 1.566(3) . ?
B2_2 B3_2 1.619(3) . ?
S2_2 C39_2 1.749(2) . ?
N2_2 C12_2 1.436(3) . ?
N2_2 C3_2 1.465(3) . ?
C2_2 C3_2 1.500(4) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
B3_2 B4_2 1.691(3) . ?
S3_2 C33_2 1.755(2) . ?
S3_2 B4_2 1.811(3) . ?
N3_2 C18_2 1.356(3) . ?
N3_2 C27_2 1.439(3) . ?
N3_2 C20_2 1.467(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
B4_2 S4_2 1.827(3) . ?
S4_2 C34_2 1.748(2) . ?
C5_2 C1_91 1.33(4) . ?
C5_2 C6_2 1.391(4) . ?
C5_2 C4_2 1.400(3) . ?
C5_2 C1_9 1.569(14) . ?
C6_2 C7_2 1.385(4) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.364(4) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.391(4) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C4_2 1.401(3) . ?
C9_2 C10_2 1.505(4) . ?
C10_2 C11_2 1.513(4) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 C13_2 1.395(3) . ?
C12_2 C17_2 1.407(3) . ?
C13_2 C14_2 1.387(3) . ?
C13_2 C1_10 1.504(3) . ?
C14_2 C15_2 1.377(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.363(5) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.388(4) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C1_8 1.507(4) . ?
C18_2 N4_2 1.377(3) . ?
C19_2 N4_2 1.471(3) . ?
C19_2 C20_2 1.478(4) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C21_2 C26_2 1.400(4) . ?
C21_2 C22_2 1.413(3) . ?
C21_2 N4_2 1.441(3) . ?
C22_2 C23_2 1.391(4) . ?
C22_2 C1_7 1.510(4) . ?
C23_2 C24_2 1.384(5) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.380(4) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.388(4) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C1_6 1.506(4) . ?
C27_2 C32_2 1.388(4) . ?
C27_2 C28_2 1.409(4) . ?
C28_2 C29_2 1.393(4) . ?
C28_2 C1_5 1.518(6) . ?
C28_2 C1_51 1.586(16) . ?
C29_2 C30_2 1.357(5) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.380(5) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.386(4) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C1_4 1.468(13) . ?
C32_2 C1_41 1.61(3) . ?
C33_2 C34_2 1.391(3) . ?
C33_2 C38_2 1.392(3) . ?
C34_2 C35_2 1.398(3) . ?
C35_2 C36_2 1.381(4) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.374(5) . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.380(4) . ?
C37_2 H37_2 0.9500 . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.392(3) . ?
C39_2 C44_2 1.399(3) . ?
C40_2 C41_2 1.392(3) . ?
C41_2 C42_2 1.371(4) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.365(5) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.384(4) . ?
C43_2 H43_2 0.9500 . ?
C44_2 H44_2 0.9500 . ?
C1_4 C2_4 1.449(14) . ?
C1_4 H1_4 0.9500 . ?
C2_4 H2A_4 0.9500 . ?
C2_4 H2B_4 0.9500 . ?
C1_41 C2_41 1.57(3) . ?
C1_41 H1A_41 0.9900 . ?
C1_41 H1AB_41 0.9900 . ?
C2_41 H2A_41 0.9800 . ?
C2_41 H2B_41 0.9800 . ?
C2_41 H2C_41 0.9800 . ?
C1_5 C2_5 1.620(8) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C1_51 C2_51 1.461(15) . ?
C1_51 H1A_51 0.9900 . ?
C1_51 H1AB_51 0.9900 . ?
C2_51 H2A_51 0.9800 . ?
C2_51 H2B_51 0.9800 . ?
C2_51 H2C_51 0.9800 . ?
C1_6 C2_6 1.499(5) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C1_7 C2_7 1.499(4) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1AB_7 0.9900 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C1_8 C2_8 1.484(4) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1AB_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C1_9 C2_9 1.478(17) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1AB_9 0.9900 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C1_91 C2_91 1.54(4) . ?
C1_91 H1_91 0.9500 . ?
C2_91 H2A_91 0.9500 . ?
C2_91 H2B_91 0.9500 . ?
C1_10 C2_10 1.479(4) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1AB_10 0.9900 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2_1 B1_1 S2_1 123.43(15) . . ?
B2_1 B1_1 S1_1 127.79(16) . . ?
S2_1 B1_1 S1_1 108.54(12) . . ?
C1_1 N1_1 C4_1 128.30(15) . . ?
C1_1 N1_1 C3_1 111.94(17) . . ?
C4_1 N1_1 C3_1 115.56(16) . . ?
N1_1 C1_1 N2_1 107.37(16) . . ?
N1_1 C1_1 B2_1 126.82(17) . . ?
N2_1 C1_1 B2_1 125.79(17) . . ?
C37_1 S1_1 B1_1 98.84(12) . . ?
C1_1 B2_1 B3_1 120.10(17) . . ?
C1_1 B2_1 B1_1 111.35(16) . . ?
B3_1 B2_1 B1_1 127.71(17) . . ?
N2_1 C2_1 C3_1 103.22(17) . . ?
N2_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
N2_1 C2_1 H2AB_1 111.1 . . ?
C3_1 C2_1 H2AB_1 111.1 . . ?
H2A_1 C2_1 H2AB_1 109.1 . . ?
C42_1 S2_1 B1_1 99.05(12) . . ?
C1_1 N2_1 C14_1 127.50(17) . . ?
C1_1 N2_1 C2_1 112.33(18) . . ?
C14_1 N2_1 C2_1 118.93(17) . . ?
C24_1 B3_1 B2_1 120.70(17) . . ?
C24_1 B3_1 B4_1 113.31(16) . . ?
B2_1 B3_1 B4_1 125.70(16) . . ?
C48_1 S3_1 B4_1 99.58(10) . . ?
N1_1 C3_1 C2_1 103.36(18) . . ?
N1_1 C3_1 H3A_1 111.1 . . ?
C2_1 C3_1 H3A_1 111.1 . . ?
N1_1 C3_1 H3AB_1 111.1 . . ?
C2_1 C3_1 H3AB_1 111.1 . . ?
H3A_1 C3_1 H3AB_1 109.1 . . ?
C24_1 N3_1 C27_1 127.42(16) . . ?
C24_1 N3_1 C26_1 112.12(17) . . ?
C27_1 N3_1 C26_1 118.11(16) . . ?
B3_1 B4_1 S3_1 126.23(15) . . ?
B3_1 B4_1 S4_1 125.71(15) . . ?
S3_1 B4_1 S4_1 108.06(12) . . ?
C6_1 C5_1 C4_1 117.4(2) . . ?
C6_1 C5_1 C12_1 120.99(19) . . ?
C4_1 C5_1 C12_1 121.60(19) . . ?
C7_1 C6_1 C5_1 121.9(2) . . ?
C7_1 C6_1 H6_1 119.0 . . ?
C5_1 C6_1 H6_1 119.0 . . ?
C8_1 C7_1 C6_1 119.6(2) . . ?
C8_1 C7_1 H7_1 120.2 . . ?
C6_1 C7_1 H7_1 120.2 . . ?
C7_1 C8_1 C9_1 121.6(2) . . ?
C7_1 C8_1 H8_1 119.2 . . ?
C9_1 C8_1 H8_1 119.2 . . ?
C8_1 C9_1 C4_1 118.1(2) . . ?
C8_1 C9_1 C10_1 118.0(2) . . ?
C4_1 C9_1 C10_1 123.91(19) . . ?
C9_1 C10_1 C11_1 113.9(2) . . ?
C9_1 C10_1 H10A_1 108.8 . . ?
C11_1 C10_1 H10A_1 108.8 . . ?
C9_1 C10_1 H10B_1 108.8 . . ?
C11_1 C10_1 H10B_1 108.8 . . ?
H10A_1 C10_1 H10B_1 107.7 . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C5_1 C12_1 C13_1 116.4(2) . . ?
C5_1 C12_1 H12A_1 108.2 . . ?
C13_1 C12_1 H12A_1 108.2 . . ?
C5_1 C12_1 H12B_1 108.2 . . ?
C13_1 C12_1 H12B_1 108.2 . . ?
H12A_1 C12_1 H12B_1 107.3 . . ?
C12_1 C13_1 H13A_1 109.5 . . ?
C12_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C12_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C15_1 C14_1 C19_1 121.7(2) . . ?
C15_1 C14_1 N2_1 119.86(19) . . ?
C19_1 C14_1 N2_1 118.3(2) . . ?
C16_1 C15_1 C14_1 117.9(2) . . ?
C16_1 C15_1 C22_1 121.2(2) . . ?
C14_1 C15_1 C22_1 120.9(2) . . ?
C17_1 C16_1 C15_1 121.0(3) . . ?
C17_1 C16_1 H16_1 119.5 . . ?
C15_1 C16_1 H16_1 119.5 . . ?
C18_1 C17_1 C16_1 119.8(3) . . ?
C18_1 C17_1 H17_1 120.1 . . ?
C16_1 C17_1 H17_1 120.1 . . ?
C17_1 C18_1 C19_1 121.9(2) . . ?
C17_1 C18_1 H18_1 119.0 . . ?
C19_1 C18_1 H18_1 119.0 . . ?
C18_1 C19_1 C14_1 117.4(2) . . ?
C18_1 C19_1 C20_1 119.1(2) . . ?
C14_1 C19_1 C20_1 123.4(2) . . ?
C19_1 C20_1 C21_1 111.5(3) . . ?
C19_1 C20_1 H20A_1 109.3 . . ?
C21_1 C20_1 H20A_1 109.3 . . ?
C19_1 C20_1 H20B_1 109.3 . . ?
C21_1 C20_1 H20B_1 109.3 . . ?
H20A_1 C20_1 H20B_1 108.0 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C23_1 C22_1 C15_1 117.6(2) . . ?
C23_1 C22_1 H22A_1 107.9 . . ?
C15_1 C22_1 H22A_1 107.9 . . ?
C23_1 C22_1 H22B_1 107.9 . . ?
C15_1 C22_1 H22B_1 107.9 . . ?
H22A_1 C22_1 H22B_1 107.2 . . ?
C22_1 C23_1 H23A_1 109.5 . . ?
C22_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C22_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
N4_1 C24_1 N3_1 106.82(16) . . ?
N4_1 C24_1 B3_1 127.93(17) . . ?
N3_1 C24_1 B3_1 125.19(17) . . ?
N4_1 C25_1 C26_1 103.45(17) . . ?
N4_1 C25_1 H25A_1 111.1 . . ?
C26_1 C25_1 H25A_1 111.1 . . ?
N4_1 C25_1 H25B_1 111.1 . . ?
C26_1 C25_1 H25B_1 111.1 . . ?
H25A_1 C25_1 H25B_1 109.0 . . ?
N3_1 C26_1 C25_1 102.72(17) . . ?
N3_1 C26_1 H26A_1 111.2 . . ?
C25_1 C26_1 H26A_1 111.2 . . ?
N3_1 C26_1 H26B_1 111.2 . . ?
C25_1 C26_1 H26B_1 111.2 . . ?
H26A_1 C26_1 H26B_1 109.1 . . ?
C28_1 C27_1 C32_1 121.3(2) . . ?
C28_1 C27_1 N3_1 119.8(2) . . ?
C32_1 C27_1 N3_1 118.6(2) . . ?
C29_1 C28_1 C27_1 118.1(2) . . ?
C29_1 C28_1 C35_1 121.1(2) . . ?
C27_1 C28_1 C35_1 120.79(18) . . ?
C30_1 C29_1 C28_1 121.1(3) . . ?
C30_1 C29_1 H29_1 119.5 . . ?
C28_1 C29_1 H29_1 119.5 . . ?
C31_1 C30_1 C29_1 120.4(2) . . ?
C31_1 C30_1 H30_1 119.8 . . ?
C29_1 C30_1 H30_1 119.8 . . ?
C30_1 C31_1 C32_1 121.2(3) . . ?
C30_1 C31_1 H31_1 119.4 . . ?
C32_1 C31_1 H31_1 119.4 . . ?
C31_1 C32_1 C27_1 117.9(2) . . ?
C31_1 C32_1 C33_1 117.8(3) . . ?
C27_1 C32_1 C33_1 124.3(2) . . ?
C34_1 C33_1 C32_1 115.2(3) . . ?
C34_1 C33_1 H33A_1 108.5 . . ?
C32_1 C33_1 H33A_1 108.5 . . ?
C34_1 C33_1 H33B_1 108.5 . . ?
C32_1 C33_1 H33B_1 108.5 . . ?
H33A_1 C33_1 H33B_1 107.5 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C28_1 C35_1 C36_1 116.46(19) . . ?
C28_1 C35_1 H35A_1 108.2 . . ?
C36_1 C35_1 H35A_1 108.2 . . ?
C28_1 C35_1 H35B_1 108.2 . . ?
C36_1 C35_1 H35B_1 108.2 . . ?
H35A_1 C35_1 H35B_1 107.3 . . ?
C35_1 C36_1 H36A_1 109.5 . . ?
C35_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C35_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C42_1 C37_1 C38_1 119.3(3) . . ?
C42_1 C37_1 S1_1 116.61(18) . . ?
C38_1 C37_1 S1_1 124.1(2) . . ?
C39_1 C38_1 C37_1 119.1(3) . . ?
C39_1 C38_1 H38_1 120.4 . . ?
C37_1 C38_1 H38_1 120.4 . . ?
C40_1 C39_1 C38_1 121.3(3) . . ?
C40_1 C39_1 H39_1 119.3 . . ?
C38_1 C39_1 H39_1 119.3 . . ?
C41_1 C40_1 C39_1 119.7(3) . . ?
C41_1 C40_1 H40_1 120.1 . . ?
C39_1 C40_1 H40_1 120.1 . . ?
C40_1 C41_1 C42_1 119.8(3) . . ?
C40_1 C41_1 H41_1 120.1 . . ?
C42_1 C41_1 H41_1 120.1 . . ?
C37_1 C42_1 C41_1 120.6(2) . . ?
C37_1 C42_1 S2_1 116.65(18) . . ?
C41_1 C42_1 S2_1 122.6(2) . . ?
C44_1 C43_1 C48_1 119.9(2) . . ?
C44_1 C43_1 S4_1 123.97(18) . . ?
C48_1 C43_1 S4_1 116.08(16) . . ?
C45_1 C44_1 C43_1 119.9(2) . . ?
C45_1 C44_1 H44_1 120.1 . . ?
C43_1 C44_1 H44_1 120.1 . . ?
C46_1 C45_1 C44_1 120.4(2) . . ?
C46_1 C45_1 H45_1 119.8 . . ?
C44_1 C45_1 H45_1 119.8 . . ?
C45_1 C46_1 C47_1 120.7(2) . . ?
C45_1 C46_1 H46_1 119.6 . . ?
C47_1 C46_1 H46_1 119.6 . . ?
C46_1 C47_1 C48_1 119.7(2) . . ?
C46_1 C47_1 H47_1 120.2 . . ?
C48_1 C47_1 H47_1 120.2 . . ?
C43_1 C48_1 C47_1 119.4(2) . . ?
C43_1 C48_1 S3_1 116.62(16) . . ?
C47_1 C48_1 S3_1 123.90(17) . . ?
C50_1 C49_1 C54_1 121.52(18) . . ?
C50_1 C49_1 N4_1 119.97(18) . . ?
C54_1 C49_1 N4_1 117.76(17) . . ?
C51_1 C50_1 C49_1 117.87(19) . . ?
C51_1 C50_1 C57_1 119.44(19) . . ?
C49_1 C50_1 C57_1 122.69(18) . . ?
C52_1 C51_1 C50_1 121.4(2) . . ?
C52_1 C51_1 H51_1 119.3 . . ?
C50_1 C51_1 H51_1 119.3 . . ?
C51_1 C52_1 C53_1 120.0(2) . . ?
C51_1 C52_1 H52_1 120.0 . . ?
C53_1 C52_1 H52_1 120.0 . . ?
C52_1 C53_1 C54_1 121.1(2) . . ?
C52_1 C53_1 H53_1 119.4 . . ?
C54_1 C53_1 H53_1 119.4 . . ?
C53_1 C54_1 C49_1 117.98(19) . . ?
C53_1 C54_1 C55_1 120.40(19) . . ?
C49_1 C54_1 C55_1 121.59(18) . . ?
C54_1 C55_1 C56_1 116.1(2) . . ?
C54_1 C55_1 H55A_1 108.3 . . ?
C56_1 C55_1 H55A_1 108.3 . . ?
C54_1 C55_1 H55B_1 108.3 . . ?
C56_1 C55_1 H55B_1 108.3 . . ?
H55A_1 C55_1 H55B_1 107.4 . . ?
C55_1 C56_1 H56A_1 109.5 . . ?
C55_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
C55_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C58_1 C57_1 C50_1 116.0(2) . . ?
C58_1 C57_1 H57A_1 108.3 . . ?
C50_1 C57_1 H57A_1 108.3 . . ?
C58_1 C57_1 H57B_1 108.3 . . ?
C50_1 C57_1 H57B_1 108.3 . . ?
H57A_1 C57_1 H57B_1 107.4 . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
C9_1 C4_1 C5_1 121.32(19) . . ?
C9_1 C4_1 N1_1 118.20(17) . . ?
C5_1 C4_1 N1_1 119.89(19) . . ?
C43_1 S4_1 B4_1 99.53(10) . . ?
C24_1 N4_1 C49_1 127.74(15) . . ?
C24_1 N4_1 C25_1 111.04(16) . . ?
C49_1 N4_1 C25_1 114.38(16) . . ?
B2_2 B1_2 S1_2 127.74(18) . . ?
B2_2 B1_2 S2_2 123.91(18) . . ?
S1_2 B1_2 S2_2 108.35(13) . . ?
C40_2 S1_2 B1_2 99.49(12) . . ?
N1_2 C1_2 N2_2 106.97(17) . . ?
N1_2 C1_2 B3_2 127.27(18) . . ?
N2_2 C1_2 B3_2 125.70(18) . . ?
C1_2 N1_2 C4_2 127.43(17) . . ?
C1_2 N1_2 C2_2 111.52(18) . . ?
C4_2 N1_2 C2_2 115.21(18) . . ?
C18_2 B2_2 B3_2 119.24(18) . . ?
C18_2 B2_2 B1_2 114.69(18) . . ?
B3_2 B2_2 B1_2 125.42(18) . . ?
C39_2 S2_2 B1_2 99.44(12) . . ?
C1_2 N2_2 C12_2 127.59(17) . . ?
C1_2 N2_2 C3_2 112.21(18) . . ?
C12_2 N2_2 C3_2 118.97(17) . . ?
N1_2 C2_2 C3_2 102.58(19) . . ?
N1_2 C2_2 H2A_2 111.3 . . ?
C3_2 C2_2 H2A_2 111.3 . . ?
N1_2 C2_2 H2AB_2 111.3 . . ?
C3_2 C2_2 H2AB_2 111.3 . . ?
H2A_2 C2_2 H2AB_2 109.2 . . ?
C1_2 B3_2 B2_2 121.39(18) . . ?
C1_2 B3_2 B4_2 111.76(17) . . ?
B2_2 B3_2 B4_2 126.30(18) . . ?
C33_2 S3_2 B4_2 99.22(12) . . ?
C18_2 N3_2 C27_2 126.95(19) . . ?
C18_2 N3_2 C20_2 113.1(2) . . ?
C27_2 N3_2 C20_2 119.4(2) . . ?
N2_2 C3_2 C2_2 102.36(18) . . ?
N2_2 C3_2 H3A_2 111.3 . . ?
C2_2 C3_2 H3A_2 111.3 . . ?
N2_2 C3_2 H3AB_2 111.3 . . ?
C2_2 C3_2 H3AB_2 111.3 . . ?
H3A_2 C3_2 H3AB_2 109.2 . . ?
B3_2 B4_2 S3_2 125.48(17) . . ?
B3_2 B4_2 S4_2 125.78(18) . . ?
S3_2 B4_2 S4_2 108.63(13) . . ?
C34_2 S4_2 B4_2 98.99(12) . . ?
C1_91 C5_2 C6_2 117.5(17) . . ?
C1_91 C5_2 C4_2 124.5(17) . . ?
C6_2 C5_2 C4_2 117.9(3) . . ?
C6_2 C5_2 C1_9 121.3(6) . . ?
C4_2 C5_2 C1_9 120.8(6) . . ?
C7_2 C6_2 C5_2 121.0(3) . . ?
C7_2 C6_2 H6_2 119.5 . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C8_2 C7_2 C6_2 120.1(3) . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C7_2 C8_2 C9_2 121.5(3) . . ?
C7_2 C8_2 H8_2 119.2 . . ?
C9_2 C8_2 H8_2 119.2 . . ?
C8_2 C9_2 C4_2 117.8(2) . . ?
C8_2 C9_2 C10_2 120.4(2) . . ?
C4_2 C9_2 C10_2 121.8(2) . . ?
C9_2 C10_2 C11_2 116.9(2) . . ?
C9_2 C10_2 H10A_2 108.1 . . ?
C11_2 C10_2 H10A_2 108.1 . . ?
C9_2 C10_2 H10B_2 108.1 . . ?
C11_2 C10_2 H10B_2 108.1 . . ?
H10A_2 C10_2 H10B_2 107.3 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C13_2 C12_2 C17_2 121.0(2) . . ?
C13_2 C12_2 N2_2 120.37(19) . . ?
C17_2 C12_2 N2_2 118.5(2) . . ?
C14_2 C13_2 C12_2 118.3(2) . . ?
C14_2 C13_2 C1_10 121.2(2) . . ?
C12_2 C13_2 C1_10 120.6(2) . . ?
C15_2 C14_2 C13_2 121.2(3) . . ?
C15_2 C14_2 H14_2 119.4 . . ?
C13_2 C14_2 H14_2 119.4 . . ?
C16_2 C15_2 C14_2 119.8(3) . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C15_2 C16_2 C17_2 121.8(3) . . ?
C15_2 C16_2 H16_2 119.1 . . ?
C17_2 C16_2 H16_2 119.1 . . ?
C16_2 C17_2 C12_2 117.6(2) . . ?
C16_2 C17_2 C1_8 118.7(3) . . ?
C12_2 C17_2 C1_8 123.7(3) . . ?
N3_2 C18_2 N4_2 106.86(18) . . ?
N3_2 C18_2 B2_2 125.70(19) . . ?
N4_2 C18_2 B2_2 127.44(19) . . ?
N4_2 C19_2 C20_2 104.5(2) . . ?
N4_2 C19_2 H19A_2 110.8 . . ?
C20_2 C19_2 H19A_2 110.8 . . ?
N4_2 C19_2 H19B_2 110.8 . . ?
C20_2 C19_2 H19B_2 110.8 . . ?
H19A_2 C19_2 H19B_2 108.9 . . ?
N3_2 C20_2 C19_2 103.1(2) . . ?
N3_2 C20_2 H20A_2 111.1 . . ?
C19_2 C20_2 H20A_2 111.1 . . ?
N3_2 C20_2 H20B_2 111.1 . . ?
C19_2 C20_2 H20B_2 111.1 . . ?
H20A_2 C20_2 H20B_2 109.1 . . ?
C26_2 C21_2 C22_2 121.5(2) . . ?
C26_2 C21_2 N4_2 120.6(2) . . ?
C22_2 C21_2 N4_2 117.1(2) . . ?
C23_2 C22_2 C21_2 117.4(3) . . ?
C23_2 C22_2 C1_7 120.8(2) . . ?
C21_2 C22_2 C1_7 121.7(2) . . ?
C24_2 C23_2 C22_2 121.6(3) . . ?
C24_2 C23_2 H23_2 119.2 . . ?
C22_2 C23_2 H23_2 119.2 . . ?
C25_2 C24_2 C23_2 119.8(3) . . ?
C25_2 C24_2 H24_2 120.1 . . ?
C23_2 C24_2 H24_2 120.1 . . ?
C24_2 C25_2 C26_2 121.2(3) . . ?
C24_2 C25_2 H25_2 119.4 . . ?
C26_2 C25_2 H25_2 119.4 . . ?
C25_2 C26_2 C21_2 118.4(2) . . ?
C25_2 C26_2 C1_6 119.5(3) . . ?
C21_2 C26_2 C1_6 122.1(2) . . ?
C32_2 C27_2 C28_2 121.9(2) . . ?
C32_2 C27_2 N3_2 120.5(2) . . ?
C28_2 C27_2 N3_2 117.6(2) . . ?
C29_2 C28_2 C27_2 117.0(3) . . ?
C29_2 C28_2 C1_5 116.0(3) . . ?
C27_2 C28_2 C1_5 126.7(3) . . ?
C29_2 C28_2 C1_51 131.9(6) . . ?
C27_2 C28_2 C1_51 110.1(6) . . ?
C30_2 C29_2 C28_2 121.7(3) . . ?
C30_2 C29_2 H29_2 119.1 . . ?
C28_2 C29_2 H29_2 119.1 . . ?
C29_2 C30_2 C31_2 120.2(3) . . ?
C29_2 C30_2 H30_2 119.9 . . ?
C31_2 C30_2 H30_2 119.9 . . ?
C30_2 C31_2 C32_2 121.0(3) . . ?
C30_2 C31_2 H31_2 119.5 . . ?
C32_2 C31_2 H31_2 119.5 . . ?
C31_2 C32_2 C27_2 118.0(3) . . ?
C31_2 C32_2 C1_4 120.4(6) . . ?
C27_2 C32_2 C1_4 121.6(6) . . ?
C31_2 C32_2 C1_41 123.8(11) . . ?
C27_2 C32_2 C1_41 117.4(11) . . ?
C34_2 C33_2 C38_2 119.9(2) . . ?
C34_2 C33_2 S3_2 116.42(17) . . ?
C38_2 C33_2 S3_2 123.6(2) . . ?
C33_2 C34_2 C35_2 119.8(2) . . ?
C33_2 C34_2 S4_2 116.56(17) . . ?
C35_2 C34_2 S4_2 123.6(2) . . ?
C36_2 C35_2 C34_2 119.6(3) . . ?
C36_2 C35_2 H35_2 120.2 . . ?
C34_2 C35_2 H35_2 120.2 . . ?
C37_2 C36_2 C35_2 120.2(3) . . ?
C37_2 C36_2 H36_2 119.9 . . ?
C35_2 C36_2 H36_2 119.9 . . ?
C36_2 C37_2 C38_2 121.1(3) . . ?
C36_2 C37_2 H37_2 119.4 . . ?
C38_2 C37_2 H37_2 119.4 . . ?
C37_2 C38_2 C33_2 119.3(3) . . ?
C37_2 C38_2 H38_2 120.3 . . ?
C33_2 C38_2 H38_2 120.3 . . ?
C40_2 C39_2 C44_2 119.6(2) . . ?
C40_2 C39_2 S2_2 116.56(17) . . ?
C44_2 C39_2 S2_2 123.8(2) . . ?
C41_2 C40_2 C39_2 119.9(2) . . ?
C41_2 C40_2 S1_2 124.0(2) . . ?
C39_2 C40_2 S1_2 116.13(17) . . ?
C42_2 C41_2 C40_2 119.8(3) . . ?
C42_2 C41_2 H41_2 120.1 . . ?
C40_2 C41_2 H41_2 120.1 . . ?
C43_2 C42_2 C41_2 120.7(3) . . ?
C43_2 C42_2 H42_2 119.7 . . ?
C41_2 C42_2 H42_2 119.7 . . ?
C42_2 C43_2 C44_2 120.9(3) . . ?
C42_2 C43_2 H43_2 119.5 . . ?
C44_2 C43_2 H43_2 119.5 . . ?
C43_2 C44_2 C39_2 119.1(3) . . ?
C43_2 C44_2 H44_2 120.4 . . ?
C39_2 C44_2 H44_2 120.4 . . ?
C5_2 C4_2 C9_2 121.5(2) . . ?
C5_2 C4_2 N1_2 117.8(2) . . ?
C9_2 C4_2 N1_2 120.0(2) . . ?
C18_2 N4_2 C21_2 126.8(2) . . ?
C18_2 N4_2 C19_2 111.26(19) . . ?
C21_2 N4_2 C19_2 114.7(2) . . ?
C2_4 C1_4 C32_2 123.2(9) . . ?
C2_4 C1_4 H1_4 118.4 . . ?
C32_2 C1_4 H1_4 118.4 . . ?
C1_4 C2_4 H2A_4 120.0 . . ?
C1_4 C2_4 H2B_4 120.0 . . ?
H2A_4 C2_4 H2B_4 120.0 . . ?
C2_41 C1_41 C32_2 96.6(14) . . ?
C2_41 C1_41 H1A_41 112.4 . . ?
C32_2 C1_41 H1A_41 112.4 . . ?
C2_41 C1_41 H1AB_41 112.4 . . ?
C32_2 C1_41 H1AB_41 112.4 . . ?
H1A_41 C1_41 H1AB_41 110.0 . . ?
C1_41 C2_41 H2A_41 109.5 . . ?
C1_41 C2_41 H2B_41 109.5 . . ?
H2A_41 C2_41 H2B_41 109.5 . . ?
C1_41 C2_41 H2C_41 109.5 . . ?
H2A_41 C2_41 H2C_41 109.5 . . ?
H2B_41 C2_41 H2C_41 109.5 . . ?
C28_2 C1_5 C2_5 106.9(5) . . ?
C28_2 C1_5 H1A_5 110.4 . . ?
C2_5 C1_5 H1A_5 110.4 . . ?
C28_2 C1_5 H1AB_5 110.4 . . ?
C2_5 C1_5 H1AB_5 110.4 . . ?
H1A_5 C1_5 H1AB_5 108.6 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C2_51 C1_51 C28_2 115.7(13) . . ?
C2_51 C1_51 H1A_51 108.4 . . ?
C28_2 C1_51 H1A_51 108.4 . . ?
C2_51 C1_51 H1AB_51 108.4 . . ?
C28_2 C1_51 H1AB_51 108.4 . . ?
H1A_51 C1_51 H1AB_51 107.4 . . ?
C1_51 C2_51 H2A_51 109.5 . . ?
C1_51 C2_51 H2B_51 109.5 . . ?
H2A_51 C2_51 H2B_51 109.5 . . ?
C1_51 C2_51 H2C_51 109.5 . . ?
H2A_51 C2_51 H2C_51 109.5 . . ?
H2B_51 C2_51 H2C_51 109.5 . . ?
C2_6 C1_6 C26_2 117.6(3) . . ?
C2_6 C1_6 H1A_6 107.9 . . ?
C26_2 C1_6 H1A_6 107.9 . . ?
C2_6 C1_6 H1AB_6 107.9 . . ?
C26_2 C1_6 H1AB_6 107.9 . . ?
H1A_6 C1_6 H1AB_6 107.2 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C2_7 C1_7 C22_2 118.0(3) . . ?
C2_7 C1_7 H1A_7 107.8 . . ?
C22_2 C1_7 H1A_7 107.8 . . ?
C2_7 C1_7 H1AB_7 107.8 . . ?
C22_2 C1_7 H1AB_7 107.8 . . ?
H1A_7 C1_7 H1AB_7 107.1 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C2_8 C1_8 C17_2 112.6(3) . . ?
C2_8 C1_8 H1A_8 109.1 . . ?
C17_2 C1_8 H1A_8 109.1 . . ?
C2_8 C1_8 H1AB_8 109.1 . . ?
C17_2 C1_8 H1AB_8 109.1 . . ?
H1A_8 C1_8 H1AB_8 107.8 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C2_9 C1_9 C5_2 116.8(10) . . ?
C2_9 C1_9 H1A_9 108.1 . . ?
C5_2 C1_9 H1A_9 108.1 . . ?
C2_9 C1_9 H1AB_9 108.1 . . ?
C5_2 C1_9 H1AB_9 108.1 . . ?
H1A_9 C1_9 H1AB_9 107.3 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C5_2 C1_91 C2_91 114(3) . . ?
C5_2 C1_91 H1_91 123.0 . . ?
C2_91 C1_91 H1_91 123.0 . . ?
C1_91 C2_91 H2A_91 120.0 . . ?
C1_91 C2_91 H2B_91 120.0 . . ?
H2A_91 C2_91 H2B_91 120.0 . . ?
C2_10 C1_10 C13_2 116.6(3) . . ?
C2_10 C1_10 H1A_10 108.1 . . ?
C13_2 C1_10 H1A_10 108.1 . . ?
C2_10 C1_10 H1AB_10 108.1 . . ?
C13_2 C1_10 H1AB_10 108.1 . . ?
H1A_10 C1_10 H1AB_10 107.3 . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4_1 N1_1 C1_1 N2_1 158.57(19) . . . . ?
C3_1 N1_1 C1_1 N2_1 3.0(2) . . . . ?
C4_1 N1_1 C1_1 B2_1 -20.3(3) . . . . ?
C3_1 N1_1 C1_1 B2_1 -175.87(19) . . . . ?
B2_1 B1_1 S1_1 C37_1 169.00(18) . . . . ?
S2_1 B1_1 S1_1 C37_1 -5.46(14) . . . . ?
N1_1 C1_1 B2_1 B3_1 -49.6(3) . . . . ?
N2_1 C1_1 B2_1 B3_1 131.8(2) . . . . ?
N1_1 C1_1 B2_1 B1_1 140.15(19) . . . . ?
N2_1 C1_1 B2_1 B1_1 -38.5(3) . . . . ?
S2_1 B1_1 B2_1 C1_1 115.72(18) . . . . ?
S1_1 B1_1 B2_1 C1_1 -58.0(2) . . . . ?
S2_1 B1_1 B2_1 B3_1 -53.6(3) . . . . ?
S1_1 B1_1 B2_1 B3_1 132.69(19) . . . . ?
B2_1 B1_1 S2_1 C42_1 -169.70(17) . . . . ?
S1_1 B1_1 S2_1 C42_1 5.05(14) . . . . ?
N1_1 C1_1 N2_1 C14_1 173.12(19) . . . . ?
B2_1 C1_1 N2_1 C14_1 -8.0(3) . . . . ?
N1_1 C1_1 N2_1 C2_1 6.2(2) . . . . ?
B2_1 C1_1 N2_1 C2_1 -175.0(2) . . . . ?
C3_1 C2_1 N2_1 C1_1 -12.3(3) . . . . ?
C3_1 C2_1 N2_1 C14_1 179.5(2) . . . . ?
C1_1 B2_1 B3_1 C24_1 176.42(16) . . . . ?
B1_1 B2_1 B3_1 C24_1 -15.1(3) . . . . ?
C1_1 B2_1 B3_1 B4_1 -10.2(3) . . . . ?
B1_1 B2_1 B3_1 B4_1 158.35(19) . . . . ?
C1_1 N1_1 C3_1 C2_1 -10.3(3) . . . . ?
C4_1 N1_1 C3_1 C2_1 -169.3(2) . . . . ?
N2_1 C2_1 C3_1 N1_1 12.7(3) . . . . ?
C24_1 B3_1 B4_1 S3_1 124.91(17) . . . . ?
B2_1 B3_1 B4_1 S3_1 -48.9(3) . . . . ?
C24_1 B3_1 B4_1 S4_1 -54.8(2) . . . . ?
B2_1 B3_1 B4_1 S4_1 131.31(18) . . . . ?
C48_1 S3_1 B4_1 B3_1 178.34(17) . . . . ?
C48_1 S3_1 B4_1 S4_1 -1.87(13) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.4(3) . . . . ?
C12_1 C5_1 C6_1 C7_1 -178.5(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.3(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.1(4) . . . . ?
C7_1 C8_1 C9_1 C4_1 -1.8(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 178.0(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -65.6(3) . . . . ?
C4_1 C9_1 C10_1 C11_1 114.1(2) . . . . ?
C6_1 C5_1 C12_1 C13_1 23.0(3) . . . . ?
C4_1 C5_1 C12_1 C13_1 -156.9(2) . . . . ?
C1_1 N2_1 C14_1 C15_1 -71.3(3) . . . . ?
C2_1 N2_1 C14_1 C15_1 94.9(3) . . . . ?
C1_1 N2_1 C14_1 C19_1 112.6(2) . . . . ?
C2_1 N2_1 C14_1 C19_1 -81.1(3) . . . . ?
C19_1 C14_1 C15_1 C16_1 -5.1(3) . . . . ?
N2_1 C14_1 C15_1 C16_1 179.03(19) . . . . ?
C19_1 C14_1 C15_1 C22_1 175.7(2) . . . . ?
N2_1 C14_1 C15_1 C22_1 -0.2(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 1.1(4) . . . . ?
C22_1 C15_1 C16_1 C17_1 -179.7(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 2.2(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 -1.7(5) . . . . ?
C17_1 C18_1 C19_1 C14_1 -2.1(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 175.0(3) . . . . ?
C15_1 C14_1 C19_1 C18_1 5.6(3) . . . . ?
N2_1 C14_1 C19_1 C18_1 -178.5(2) . . . . ?
C15_1 C14_1 C19_1 C20_1 -171.4(2) . . . . ?
N2_1 C14_1 C19_1 C20_1 4.5(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 -73.0(4) . . . . ?
C14_1 C19_1 C20_1 C21_1 104.0(3) . . . . ?
C16_1 C15_1 C22_1 C23_1 28.8(4) . . . . ?
C14_1 C15_1 C22_1 C23_1 -151.9(3) . . . . ?
C27_1 N3_1 C24_1 N4_1 168.0(2) . . . . ?
C26_1 N3_1 C24_1 N4_1 6.0(2) . . . . ?
C27_1 N3_1 C24_1 B3_1 -14.7(3) . . . . ?
C26_1 N3_1 C24_1 B3_1 -176.7(2) . . . . ?
B2_1 B3_1 C24_1 N4_1 -44.5(3) . . . . ?
B4_1 B3_1 C24_1 N4_1 141.3(2) . . . . ?
B2_1 B3_1 C24_1 N3_1 138.8(2) . . . . ?
B4_1 B3_1 C24_1 N3_1 -35.4(3) . . . . ?
C24_1 N3_1 C26_1 C25_1 -16.2(3) . . . . ?
C27_1 N3_1 C26_1 C25_1 179.9(2) . . . . ?
N4_1 C25_1 C26_1 N3_1 18.9(3) . . . . ?
C24_1 N3_1 C27_1 C28_1 -66.2(3) . . . . ?
C26_1 N3_1 C27_1 C28_1 94.9(3) . . . . ?
C24_1 N3_1 C27_1 C32_1 120.1(2) . . . . ?
C26_1 N3_1 C27_1 C32_1 -78.8(3) . . . . ?
C32_1 C27_1 C28_1 C29_1 -3.2(3) . . . . ?
N3_1 C27_1 C28_1 C29_1 -176.67(19) . . . . ?
C32_1 C27_1 C28_1 C35_1 176.8(2) . . . . ?
N3_1 C27_1 C28_1 C35_1 3.3(3) . . . . ?
C27_1 C28_1 C29_1 C30_1 1.1(4) . . . . ?
C35_1 C28_1 C29_1 C30_1 -178.9(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 0.9(4) . . . . ?
C29_1 C30_1 C31_1 C32_1 -0.8(5) . . . . ?
C30_1 C31_1 C32_1 C27_1 -1.2(4) . . . . ?
C30_1 C31_1 C32_1 C33_1 178.1(3) . . . . ?
C28_1 C27_1 C32_1 C31_1 3.3(4) . . . . ?
N3_1 C27_1 C32_1 C31_1 176.8(2) . . . . ?
C28_1 C27_1 C32_1 C33_1 -176.0(2) . . . . ?
N3_1 C27_1 C32_1 C33_1 -2.5(4) . . . . ?
C31_1 C32_1 C33_1 C34_1 -59.1(4) . . . . ?
C27_1 C32_1 C33_1 C34_1 120.2(3) . . . . ?
C29_1 C28_1 C35_1 C36_1 19.7(3) . . . . ?
C27_1 C28_1 C35_1 C36_1 -160.3(2) . . . . ?
B1_1 S1_1 C37_1 C42_1 4.1(2) . . . . ?
B1_1 S1_1 C37_1 C38_1 -173.8(3) . . . . ?
C42_1 C37_1 C38_1 C39_1 -0.3(5) . . . . ?
S1_1 C37_1 C38_1 C39_1 177.6(3) . . . . ?
C37_1 C38_1 C39_1 C40_1 -1.0(6) . . . . ?
C38_1 C39_1 C40_1 C41_1 1.8(6) . . . . ?
C39_1 C40_1 C41_1 C42_1 -1.4(6) . . . . ?
C38_1 C37_1 C42_1 C41_1 0.7(4) . . . . ?
S1_1 C37_1 C42_1 C41_1 -177.4(2) . . . . ?
C38_1 C37_1 C42_1 S2_1 177.1(2) . . . . ?
S1_1 C37_1 C42_1 S2_1 -1.0(3) . . . . ?
C40_1 C41_1 C42_1 C37_1 0.1(5) . . . . ?
C40_1 C41_1 C42_1 S2_1 -176.0(3) . . . . ?
B1_1 S2_1 C42_1 C37_1 -2.7(2) . . . . ?
B1_1 S2_1 C42_1 C41_1 173.6(2) . . . . ?
C48_1 C43_1 C44_1 C45_1 1.6(4) . . . . ?
S4_1 C43_1 C44_1 C45_1 -174.6(2) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.6(4) . . . . ?
C44_1 C45_1 C46_1 C47_1 -2.0(5) . . . . ?
C45_1 C46_1 C47_1 C48_1 1.1(4) . . . . ?
C44_1 C43_1 C48_1 C47_1 -2.5(3) . . . . ?
S4_1 C43_1 C48_1 C47_1 173.98(17) . . . . ?
C44_1 C43_1 C48_1 S3_1 179.51(18) . . . . ?
S4_1 C43_1 C48_1 S3_1 -4.1(2) . . . . ?
C46_1 C47_1 C48_1 C43_1 1.1(4) . . . . ?
C46_1 C47_1 C48_1 S3_1 179.0(2) . . . . ?
B4_1 S3_1 C48_1 C43_1 3.65(18) . . . . ?
B4_1 S3_1 C48_1 C47_1 -174.3(2) . . . . ?
C54_1 C49_1 C50_1 C51_1 -3.3(3) . . . . ?
N4_1 C49_1 C50_1 C51_1 -173.15(17) . . . . ?
C54_1 C49_1 C50_1 C57_1 176.14(19) . . . . ?
N4_1 C49_1 C50_1 C57_1 6.3(3) . . . . ?
C49_1 C50_1 C51_1 C52_1 2.0(3) . . . . ?
C57_1 C50_1 C51_1 C52_1 -177.5(2) . . . . ?
C50_1 C51_1 C52_1 C53_1 0.2(3) . . . . ?
C51_1 C52_1 C53_1 C54_1 -1.2(3) . . . . ?
C52_1 C53_1 C54_1 C49_1 -0.1(3) . . . . ?
C52_1 C53_1 C54_1 C55_1 177.8(2) . . . . ?
C50_1 C49_1 C54_1 C53_1 2.4(3) . . . . ?
N4_1 C49_1 C54_1 C53_1 172.47(17) . . . . ?
C50_1 C49_1 C54_1 C55_1 -175.46(18) . . . . ?
N4_1 C49_1 C54_1 C55_1 -5.4(3) . . . . ?
C53_1 C54_1 C55_1 C56_1 13.9(3) . . . . ?
C49_1 C54_1 C55_1 C56_1 -168.2(2) . . . . ?
C51_1 C50_1 C57_1 C58_1 32.5(3) . . . . ?
C49_1 C50_1 C57_1 C58_1 -147.0(3) . . . . ?
C8_1 C9_1 C4_1 C5_1 3.5(3) . . . . ?
C10_1 C9_1 C4_1 C5_1 -176.26(19) . . . . ?
C8_1 C9_1 C4_1 N1_1 174.70(18) . . . . ?
C10_1 C9_1 C4_1 N1_1 -5.1(3) . . . . ?
C6_1 C5_1 C4_1 C9_1 -3.3(3) . . . . ?
C12_1 C5_1 C4_1 C9_1 176.61(19) . . . . ?
C6_1 C5_1 C4_1 N1_1 -174.34(18) . . . . ?
C12_1 C5_1 C4_1 N1_1 5.6(3) . . . . ?
C1_1 N1_1 C4_1 C9_1 132.3(2) . . . . ?
C3_1 N1_1 C4_1 C9_1 -72.8(2) . . . . ?
C1_1 N1_1 C4_1 C5_1 -56.4(3) . . . . ?
C3_1 N1_1 C4_1 C5_1 98.5(2) . . . . ?
C44_1 C43_1 S4_1 B4_1 178.6(2) . . . . ?
C48_1 C43_1 S4_1 B4_1 2.31(18) . . . . ?
B3_1 B4_1 S4_1 C43_1 179.92(17) . . . . ?
S3_1 B4_1 S4_1 C43_1 0.13(13) . . . . ?
N3_1 C24_1 N4_1 C49_1 156.27(19) . . . . ?
B3_1 C24_1 N4_1 C49_1 -20.9(3) . . . . ?
N3_1 C24_1 N4_1 C25_1 7.3(2) . . . . ?
B3_1 C24_1 N4_1 C25_1 -169.9(2) . . . . ?
C50_1 C49_1 N4_1 C24_1 -56.2(3) . . . . ?
C54_1 C49_1 N4_1 C24_1 133.7(2) . . . . ?
C50_1 C49_1 N4_1 C25_1 92.0(2) . . . . ?
C54_1 C49_1 N4_1 C25_1 -78.2(2) . . . . ?
C26_1 C25_1 N4_1 C24_1 -17.1(3) . . . . ?
C26_1 C25_1 N4_1 C49_1 -170.5(2) . . . . ?
B2_2 B1_2 S1_2 C40_2 179.8(2) . . . . ?
S2_2 B1_2 S1_2 C40_2 -0.70(17) . . . . ?
N2_2 C1_2 N1_2 C4_2 158.9(2) . . . . ?
B3_2 C1_2 N1_2 C4_2 -18.4(3) . . . . ?
N2_2 C1_2 N1_2 C2_2 7.4(2) . . . . ?
B3_2 C1_2 N1_2 C2_2 -169.9(2) . . . . ?
S1_2 B1_2 B2_2 C18_2 -60.3(3) . . . . ?
S2_2 B1_2 B2_2 C18_2 120.3(2) . . . . ?
S1_2 B1_2 B2_2 B3_2 129.1(2) . . . . ?
S2_2 B1_2 B2_2 B3_2 -50.3(3) . . . . ?
B2_2 B1_2 S2_2 C39_2 179.4(2) . . . . ?
S1_2 B1_2 S2_2 C39_2 -0.13(16) . . . . ?
N1_2 C1_2 N2_2 C12_2 173.9(2) . . . . ?
B3_2 C1_2 N2_2 C12_2 -8.8(3) . . . . ?
N1_2 C1_2 N2_2 C3_2 6.9(3) . . . . ?
B3_2 C1_2 N2_2 C3_2 -175.8(2) . . . . ?
C1_2 N1_2 C2_2 C3_2 -17.9(3) . . . . ?
C4_2 N1_2 C2_2 C3_2 -173.1(2) . . . . ?
N1_2 C1_2 B3_2 B2_2 -48.7(3) . . . . ?
N2_2 C1_2 B3_2 B2_2 134.4(2) . . . . ?
N1_2 C1_2 B3_2 B4_2 139.3(2) . . . . ?
N2_2 C1_2 B3_2 B4_2 -37.5(3) . . . . ?
C18_2 B2_2 B3_2 C1_2 176.8(2) . . . . ?
B1_2 B2_2 B3_2 C1_2 -12.9(4) . . . . ?
C18_2 B2_2 B3_2 B4_2 -12.5(4) . . . . ?
B1_2 B2_2 B3_2 B4_2 157.8(2) . . . . ?
C1_2 N2_2 C3_2 C2_2 -17.6(3) . . . . ?
C12_2 N2_2 C3_2 C2_2 174.2(2) . . . . ?
N1_2 C2_2 C3_2 N2_2 19.9(3) . . . . ?
C1_2 B3_2 B4_2 S3_2 118.6(2) . . . . ?
B2_2 B3_2 B4_2 S3_2 -52.9(3) . . . . ?
C1_2 B3_2 B4_2 S4_2 -57.0(3) . . . . ?
B2_2 B3_2 B4_2 S4_2 131.5(2) . . . . ?
C33_2 S3_2 B4_2 B3_2 -173.74(18) . . . . ?
C33_2 S3_2 B4_2 S4_2 2.53(14) . . . . ?
B3_2 B4_2 S4_2 C34_2 172.41(19) . . . . ?
S3_2 B4_2 S4_2 C34_2 -3.85(14) . . . . ?
C1_91 C5_2 C6_2 C7_2 -177.9(19) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1.9(4) . . . . ?
C1_9 C5_2 C6_2 C7_2 175.7(7) . . . . ?
C5_2 C6_2 C7_2 C8_2 -0.2(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.2(4) . . . . ?
C7_2 C8_2 C9_2 C4_2 2.0(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 -179.2(3) . . . . ?
C8_2 C9_2 C10_2 C11_2 26.4(4) . . . . ?
C4_2 C9_2 C10_2 C11_2 -154.8(3) . . . . ?
C1_2 N2_2 C12_2 C13_2 -71.6(3) . . . . ?
C3_2 N2_2 C12_2 C13_2 94.6(3) . . . . ?
C1_2 N2_2 C12_2 C17_2 112.4(3) . . . . ?
C3_2 N2_2 C12_2 C17_2 -81.3(3) . . . . ?
C17_2 C12_2 C13_2 C14_2 -5.2(3) . . . . ?
N2_2 C12_2 C13_2 C14_2 178.9(2) . . . . ?
C17_2 C12_2 C13_2 C1_10 175.0(2) . . . . ?
N2_2 C12_2 C13_2 C1_10 -0.8(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.3(4) . . . . ?
C1_10 C13_2 C14_2 C15_2 -179.9(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 3.3(5) . . . . ?
C14_2 C15_2 C16_2 C17_2 -2.1(5) . . . . ?
C15_2 C16_2 C17_2 C12_2 -2.6(4) . . . . ?
C15_2 C16_2 C17_2 C1_8 176.5(3) . . . . ?
C13_2 C12_2 C17_2 C16_2 6.4(3) . . . . ?
N2_2 C12_2 C17_2 C16_2 -177.7(2) . . . . ?
C13_2 C12_2 C17_2 C1_8 -172.8(2) . . . . ?
N2_2 C12_2 C17_2 C1_8 3.1(3) . . . . ?
C27_2 N3_2 C18_2 N4_2 174.8(2) . . . . ?
C20_2 N3_2 C18_2 N4_2 3.4(3) . . . . ?
C27_2 N3_2 C18_2 B2_2 -5.2(4) . . . . ?
C20_2 N3_2 C18_2 B2_2 -176.6(3) . . . . ?
B3_2 B2_2 C18_2 N3_2 134.1(3) . . . . ?
B1_2 B2_2 C18_2 N3_2 -37.1(3) . . . . ?
B3_2 B2_2 C18_2 N4_2 -45.8(4) . . . . ?
B1_2 B2_2 C18_2 N4_2 142.9(2) . . . . ?
C18_2 N3_2 C20_2 C19_2 -9.0(4) . . . . ?
C27_2 N3_2 C20_2 C19_2 178.9(3) . . . . ?
N4_2 C19_2 C20_2 N3_2 10.4(4) . . . . ?
C26_2 C21_2 C22_2 C23_2 3.6(3) . . . . ?
N4_2 C21_2 C22_2 C23_2 173.9(2) . . . . ?
C26_2 C21_2 C22_2 C1_7 -175.6(2) . . . . ?
N4_2 C21_2 C22_2 C1_7 -5.3(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 -1.5(4) . . . . ?
C1_7 C22_2 C23_2 C24_2 177.6(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 -0.4(4) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.3(4) . . . . ?
C24_2 C25_2 C26_2 C21_2 1.6(4) . . . . ?
C24_2 C25_2 C26_2 C1_6 -178.1(2) . . . . ?
C22_2 C21_2 C26_2 C25_2 -3.6(3) . . . . ?
N4_2 C21_2 C26_2 C25_2 -173.6(2) . . . . ?
C22_2 C21_2 C26_2 C1_6 176.1(2) . . . . ?
N4_2 C21_2 C26_2 C1_6 6.2(3) . . . . ?
C18_2 N3_2 C27_2 C32_2 -71.4(4) . . . . ?
C20_2 N3_2 C27_2 C32_2 99.5(3) . . . . ?
C18_2 N3_2 C27_2 C28_2 111.2(3) . . . . ?
C20_2 N3_2 C27_2 C28_2 -77.9(4) . . . . ?
C32_2 C27_2 C28_2 C29_2 3.9(5) . . . . ?
N3_2 C27_2 C28_2 C29_2 -178.7(3) . . . . ?
C32_2 C27_2 C28_2 C1_5 178.0(4) . . . . ?
N3_2 C27_2 C28_2 C1_5 -4.6(5) . . . . ?
C32_2 C27_2 C28_2 C1_51 -165.9(7) . . . . ?
N3_2 C27_2 C28_2 C1_51 11.5(7) . . . . ?
C27_2 C28_2 C29_2 C30_2 -2.5(6) . . . . ?
C1_5 C28_2 C29_2 C30_2 -177.2(5) . . . . ?
C1_51 C28_2 C29_2 C30_2 164.7(9) . . . . ?
C28_2 C29_2 C30_2 C31_2 0.4(7) . . . . ?
C29_2 C30_2 C31_2 C32_2 0.5(6) . . . . ?
C30_2 C31_2 C32_2 C27_2 0.9(5) . . . . ?
C30_2 C31_2 C32_2 C1_4 -177.6(5) . . . . ?
C30_2 C31_2 C32_2 C1_41 170.7(11) . . . . ?
C28_2 C27_2 C32_2 C31_2 -3.2(4) . . . . ?
N3_2 C27_2 C32_2 C31_2 179.5(3) . . . . ?
C28_2 C27_2 C32_2 C1_4 175.3(5) . . . . ?
N3_2 C27_2 C32_2 C1_4 -2.0(6) . . . . ?
C28_2 C27_2 C32_2 C1_41 -173.7(10) . . . . ?
N3_2 C27_2 C32_2 C1_41 9.0(11) . . . . ?
B4_2 S3_2 C33_2 C34_2 0.2(2) . . . . ?
B4_2 S3_2 C33_2 C38_2 178.8(2) . . . . ?
C38_2 C33_2 C34_2 C35_2 -1.5(4) . . . . ?
S3_2 C33_2 C34_2 C35_2 177.23(19) . . . . ?
C38_2 C33_2 C34_2 S4_2 178.23(19) . . . . ?
S3_2 C33_2 C34_2 S4_2 -3.1(3) . . . . ?
B4_2 S4_2 C34_2 C33_2 4.3(2) . . . . ?
B4_2 S4_2 C34_2 C35_2 -176.0(2) . . . . ?
C33_2 C34_2 C35_2 C36_2 1.5(4) . . . . ?
S4_2 C34_2 C35_2 C36_2 -178.2(2) . . . . ?
C34_2 C35_2 C36_2 C37_2 -0.3(4) . . . . ?
C35_2 C36_2 C37_2 C38_2 -1.0(5) . . . . ?
C36_2 C37_2 C38_2 C33_2 1.0(4) . . . . ?
C34_2 C33_2 C38_2 C37_2 0.2(4) . . . . ?
S3_2 C33_2 C38_2 C37_2 -178.4(2) . . . . ?
B1_2 S2_2 C39_2 C40_2 1.3(2) . . . . ?
B1_2 S2_2 C39_2 C44_2 -177.9(2) . . . . ?
C44_2 C39_2 C40_2 C41_2 -0.5(4) . . . . ?
S2_2 C39_2 C40_2 C41_2 -179.7(2) . . . . ?
C44_2 C39_2 C40_2 S1_2 177.2(2) . . . . ?
S2_2 C39_2 C40_2 S1_2 -2.0(3) . . . . ?
B1_2 S1_2 C40_2 C41_2 179.2(2) . . . . ?
B1_2 S1_2 C40_2 C39_2 1.6(2) . . . . ?
C39_2 C40_2 C41_2 C42_2 0.1(4) . . . . ?
S1_2 C40_2 C41_2 C42_2 -177.5(2) . . . . ?
C40_2 C41_2 C42_2 C43_2 1.0(5) . . . . ?
C41_2 C42_2 C43_2 C44_2 -1.6(5) . . . . ?
C42_2 C43_2 C44_2 C39_2 1.2(5) . . . . ?
C40_2 C39_2 C44_2 C43_2 -0.1(4) . . . . ?
S2_2 C39_2 C44_2 C43_2 179.0(2) . . . . ?
C1_91 C5_2 C4_2 C9_2 180(2) . . . . ?
C6_2 C5_2 C4_2 C9_2 4.3(3) . . . . ?
C1_9 C5_2 C4_2 C9_2 -173.4(7) . . . . ?
C1_91 C5_2 C4_2 N1_2 -9(2) . . . . ?
C6_2 C5_2 C4_2 N1_2 174.9(2) . . . . ?
C1_9 C5_2 C4_2 N1_2 -2.7(7) . . . . ?
C8_2 C9_2 C4_2 C5_2 -4.3(3) . . . . ?
C10_2 C9_2 C4_2 C5_2 176.9(2) . . . . ?
C8_2 C9_2 C4_2 N1_2 -174.7(2) . . . . ?
C10_2 C9_2 C4_2 N1_2 6.5(3) . . . . ?
C1_2 N1_2 C4_2 C5_2 132.1(2) . . . . ?
C2_2 N1_2 C4_2 C5_2 -77.3(3) . . . . ?
C1_2 N1_2 C4_2 C9_2 -57.0(3) . . . . ?
C2_2 N1_2 C4_2 C9_2 93.5(3) . . . . ?
N3_2 C18_2 N4_2 C21_2 152.3(2) . . . . ?
B2_2 C18_2 N4_2 C21_2 -27.7(4) . . . . ?
N3_2 C18_2 N4_2 C19_2 4.0(3) . . . . ?
B2_2 C18_2 N4_2 C19_2 -176.1(3) . . . . ?
C26_2 C21_2 N4_2 C18_2 -51.3(3) . . . . ?
C22_2 C21_2 N4_2 C18_2 138.3(2) . . . . ?
C26_2 C21_2 N4_2 C19_2 96.2(3) . . . . ?
C22_2 C21_2 N4_2 C19_2 -74.2(3) . . . . ?
C20_2 C19_2 N4_2 C18_2 -9.4(4) . . . . ?
C20_2 C19_2 N4_2 C21_2 -161.9(3) . . . . ?
C31_2 C32_2 C1_4 C2_4 6.0(10) . . . . ?
C27_2 C32_2 C1_4 C2_4 -172.5(6) . . . . ?
C31_2 C32_2 C1_41 C2_41 100.6(13) . . . . ?
C27_2 C32_2 C1_41 C2_41 -89.5(14) . . . . ?
C29_2 C28_2 C1_5 C2_5 -77.7(5) . . . . ?
C27_2 C28_2 C1_5 C2_5 108.2(4) . . . . ?
C29_2 C28_2 C1_51 C2_51 -4.0(18) . . . . ?
C27_2 C28_2 C1_51 C2_51 163.8(11) . . . . ?
C25_2 C26_2 C1_6 C2_6 25.4(4) . . . . ?
C21_2 C26_2 C1_6 C2_6 -154.3(3) . . . . ?
C23_2 C22_2 C1_7 C2_7 7.8(4) . . . . ?
C21_2 C22_2 C1_7 C2_7 -173.1(3) . . . . ?
C16_2 C17_2 C1_8 C2_8 -69.0(4) . . . . ?
C12_2 C17_2 C1_8 C2_8 110.1(3) . . . . ?
C6_2 C5_2 C1_9 C2_9 1.8(14) . . . . ?
C4_2 C5_2 C1_9 C2_9 179.4(7) . . . . ?
C6_2 C5_2 C1_91 C2_91 -56(3) . . . . ?
C4_2 C5_2 C1_91 C2_91 128(2) . . . . ?
C14_2 C13_2 C1_10 C2_10 41.7(4) . . . . ?
C12_2 C13_2 C1_10 C2_10 -138.6(3) . . . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.043



