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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404022'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H37 B10 N'
_chemical_formula_weight         387.60

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.5147(13)
_cell_length_b                   20.272(2)
_cell_length_c                   12.1906(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.022(2)
_cell_angle_gamma                90.00
_cell_volume                     2471.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    530
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22075
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.24
_reflns_number_total             4469
_reflns_number_gt                2804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.1523P)²+0.1705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4469
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2608
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7179(2) 0.07921(9) 0.69724(18) 0.0365(5) Uani 1 1 d . . .
C1 C 0.6456(2) 0.15815(12) 0.8037(2) 0.0381(6) Uani 1 1 d . . .
C2 C 0.4975(3) 0.12323(15) 0.7460(3) 0.0545(8) Uani 1 1 d . . .
H2 H 0.4839 0.0872 0.6759 0.065 Uiso 1 1 calc R . .
C11 C 0.7513(2) 0.13369(12) 0.7469(2) 0.0355(6) Uani 1 1 d . . .
C12 C 0.8741(3) 0.17785(12) 0.7541(2) 0.0442(7) Uani 1 1 d . . .
C13 C 0.9480(3) 0.19767(17) 0.8791(3) 0.0632(9) Uani 1 1 d . . .
H13A H 0.8879 0.2209 0.9108 0.095 Uiso 1 1 calc R . .
H13B H 1.0222 0.2257 0.8807 0.095 Uiso 1 1 calc R . .
H13C H 0.9803 0.1588 0.9241 0.095 Uiso 1 1 calc R . .
C14 C 0.8294(4) 0.23925(15) 0.6781(3) 0.0665(9) Uani 1 1 d . . .
H14A H 0.7837 0.2259 0.6003 0.100 Uiso 1 1 calc R . .
H14B H 0.9063 0.2651 0.6795 0.100 Uiso 1 1 calc R . .
H14C H 0.7702 0.2651 0.7070 0.100 Uiso 1 1 calc R . .
C15 C 0.9752(3) 0.14152(16) 0.7084(3) 0.0673(10) Uani 1 1 d . . .
H15A H 0.9328 0.1287 0.6297 0.101 Uiso 1 1 calc R . .
H15B H 1.0068 0.1029 0.7544 0.101 Uiso 1 1 calc R . .
H15C H 1.0493 0.1701 0.7125 0.101 Uiso 1 1 calc R . .
C16 C 0.7759(2) 0.03809(11) 0.6311(2) 0.0370(6) Uani 1 1 d . . .
C17 C 0.8576(3) -0.01469(13) 0.6850(3) 0.0474(7) Uani 1 1 d . . .
C18 C 0.8946(3) -0.05986(15) 0.6148(3) 0.0626(9) Uani 1 1 d . . .
H18A H 0.9487 -0.0953 0.6487 0.075 Uiso 1 1 calc R . .
C19 C 0.8539(3) -0.05383(17) 0.4973(3) 0.0690(10) Uani 1 1 d . . .
H19A H 0.8800 -0.0849 0.4524 0.083 Uiso 1 1 calc R . .
C20 C 0.7744(3) -0.00174(16) 0.4458(3) 0.0583(8) Uani 1 1 d . . .
H20A H 0.7479 0.0022 0.3659 0.070 Uiso 1 1 calc R . .
C21 C 0.7323(3) 0.04552(13) 0.5105(2) 0.0425(7) Uani 1 1 d . . .
C22 C 0.6413(3) 0.10175(14) 0.4511(2) 0.0495(7) Uani 1 1 d . . .
H22A H 0.6492 0.1364 0.5089 0.059 Uiso 1 1 calc R . .
C23 C 0.6829(5) 0.1320(2) 0.3536(4) 0.1036(15) Uani 1 1 d . . .
H23A H 0.7746 0.1457 0.3822 0.155 Uiso 1 1 calc R . .
H23B H 0.6273 0.1695 0.3233 0.155 Uiso 1 1 calc R . .
H23C H 0.6729 0.0999 0.2936 0.155 Uiso 1 1 calc R . .
C24 C 0.4963(4) 0.08050(19) 0.4102(4) 0.0914(14) Uani 1 1 d . . .
H24A H 0.4723 0.0624 0.4738 0.137 Uiso 1 1 calc R . .
H24B H 0.4840 0.0477 0.3510 0.137 Uiso 1 1 calc R . .
H24C H 0.4407 0.1179 0.3797 0.137 Uiso 1 1 calc R . .
C25 C 0.9037(3) -0.02308(15) 0.8147(3) 0.0587(8) Uani 1 1 d . . .
H25A H 0.8888 0.0190 0.8484 0.070 Uiso 1 1 calc R . .
C26 C 1.0534(4) -0.0387(2) 0.8626(4) 0.1034(15) Uani 1 1 d . . .
H26A H 1.1034 -0.0058 0.8369 0.155 Uiso 1 1 calc R . .
H26B H 1.0704 -0.0813 0.8354 0.155 Uiso 1 1 calc R . .
H26C H 1.0801 -0.0389 0.9453 0.155 Uiso 1 1 calc R . .
C27 C 0.8210(5) -0.0753(2) 0.8518(4) 0.0983(14) Uani 1 1 d . . .
H27A H 0.7278 -0.0643 0.8214 0.147 Uiso 1 1 calc R . .
H27B H 0.8465 -0.0767 0.9345 0.147 Uiso 1 1 calc R . .
H27C H 0.8365 -0.1176 0.8229 0.147 Uiso 1 1 calc R . .
B3 B 0.5890(4) 0.0980(2) 0.8784(3) 0.0617(10) Uani 1 1 d . . .
H3 H 0.6350 0.0489 0.8992 0.074 Uiso 1 1 calc R . .
B4 B 0.6678(4) 0.1715(2) 0.9470(3) 0.0669(11) Uani 1 1 d . . .
H4 H 0.7657 0.1704 1.0142 0.080 Uiso 1 1 calc R . .
B5 B 0.6217(4) 0.23643(17) 0.8464(4) 0.0636(11) Uani 1 1 d . . .
H5 H 0.6907 0.2776 0.8488 0.076 Uiso 1 1 calc R . .
B6 B 0.5168(3) 0.20427(19) 0.7146(4) 0.0615(10) Uani 1 1 d . . .
H6 H 0.5168 0.2233 0.6301 0.074 Uiso 1 1 calc R . .
B7 B 0.4128(4) 0.1104(2) 0.8400(4) 0.0759(13) Uani 1 1 d . . .
H7 H 0.3437 0.0690 0.8361 0.091 Uiso 1 1 calc R . .
B8 B 0.5197(5) 0.1422(3) 0.9720(4) 0.0856(14) Uani 1 1 d . . .
H8 H 0.5217 0.1221 1.0563 0.103 Uiso 1 1 calc R . .
B9 B 0.5382(4) 0.2278(3) 0.9491(4) 0.0848(15) Uani 1 1 d . . .
H9 H 0.5510 0.2641 1.0188 0.102 Uiso 1 1 calc R . .
B10 B 0.4468(4) 0.2477(2) 0.8067(5) 0.0806(14) Uani 1 1 d . . .
H10 H 0.4003 0.2964 0.7823 0.097 Uiso 1 1 calc R . .
B11 B 0.3691(4) 0.1748(2) 0.7409(4) 0.0752(13) Uani 1 1 d . . .
H11 H 0.2719 0.1754 0.6727 0.090 Uiso 1 1 calc R . .
B12 B 0.3837(4) 0.1891(2) 0.8869(4) 0.0823(14) Uani 1 1 d . . .
H12 H 0.2967 0.1994 0.9163 0.099 Uiso 1 1 calc R . .


_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 C11 1.256(3) . ?
N1 C16 1.422(3) . ?
C1 C11 1.560(3) . ?
C1 C2 1.657(4) . ?
C1 B4 1.711(4) . ?
C1 B5 1.713(4) . ?
C1 B6 1.725(4) . ?
C1 B3 1.735(4) . ?
C2 B7 1.675(5) . ?
C2 B3 1.682(5) . ?
C2 B11 1.694(5) . ?
C2 B6 1.713(5) . ?
C11 C12 1.551(3) . ?
C12 C15 1.533(4) . ?
C12 C13 1.535(4) . ?
C12 C14 1.536(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.407(4) . ?
C17 C18 1.388(4) . ?
C17 C25 1.513(4) . ?
C18 C19 1.368(5) . ?
C19 C20 1.372(5) . ?
C20 C21 1.397(4) . ?
C21 C22 1.520(4) . ?
C22 C24 1.513(4) . ?
C22 C23 1.516(4) . ?
C25 C27 1.524(5) . ?
C25 C26 1.533(5) . ?
B3 B8 1.775(6) . ?
B3 B7 1.783(6) . ?
B3 B4 1.784(6) . ?
B4 B5 1.761(6) . ?
B4 B8 1.778(6) . ?
B4 B9 1.784(6) . ?
B5 B9 1.747(6) . ?
B5 B10 1.766(5) . ?
B5 B6 1.768(6) . ?
B6 B10 1.758(5) . ?
B6 B11 1.783(5) . ?
B7 B11 1.743(7) . ?
B7 B12 1.754(6) . ?
B7 B8 1.775(7) . ?
B8 B12 1.762(8) . ?
B8 B9 1.777(8) . ?
B9 B10 1.751(8) . ?
B9 B12 1.751(6) . ?
B10 B11 1.758(6) . ?
B10 B12 1.792(7) . ?
B11 B12 1.763(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C16 133.1(2) . . ?
C11 C1 C2 112.42(19) . . ?
C11 C1 B4 127.8(2) . . ?
C2 C1 B4 108.3(2) . . ?
C11 C1 B5 128.4(2) . . ?
C2 C1 B5 108.5(2) . . ?
B4 C1 B5 61.9(2) . . ?
C11 C1 B6 114.9(2) . . ?
C2 C1 B6 60.8(2) . . ?
B4 C1 B6 112.9(2) . . ?
B5 C1 B6 61.9(2) . . ?
C11 C1 B3 114.6(2) . . ?
C2 C1 B3 59.4(2) . . ?
B4 C1 B3 62.4(2) . . ?
B5 C1 B3 112.7(2) . . ?
B6 C1 B3 112.4(2) . . ?
C1 C2 B7 114.0(2) . . ?
C1 C2 B3 62.60(19) . . ?
B7 C2 B3 64.2(2) . . ?
C1 C2 B11 112.7(2) . . ?
B7 C2 B11 62.3(3) . . ?
B3 C2 B11 115.9(3) . . ?
C1 C2 B6 61.57(17) . . ?
B7 C2 B6 115.3(3) . . ?
B3 C2 B6 115.7(2) . . ?
B11 C2 B6 63.1(2) . . ?
N1 C11 C12 129.7(2) . . ?
N1 C11 C1 111.2(2) . . ?
C12 C11 C1 119.1(2) . . ?
C15 C12 C13 106.9(3) . . ?
C15 C12 C14 106.7(2) . . ?
C13 C12 C14 110.7(2) . . ?
C15 C12 C11 111.2(2) . . ?
C13 C12 C11 111.3(2) . . ?
C14 C12 C11 109.9(2) . . ?
C17 C16 C21 121.7(2) . . ?
C17 C16 N1 119.4(2) . . ?
C21 C16 N1 118.1(2) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C25 120.6(3) . . ?
C16 C17 C25 121.8(2) . . ?
C19 C18 C17 122.0(3) . . ?
C18 C19 C20 119.8(3) . . ?
C19 C20 C21 121.6(3) . . ?
C20 C21 C16 117.3(3) . . ?
C20 C21 C22 120.5(3) . . ?
C16 C21 C22 122.1(2) . . ?
C24 C22 C23 111.2(3) . . ?
C24 C22 C21 111.4(2) . . ?
C23 C22 C21 112.6(3) . . ?
C17 C25 C27 111.1(3) . . ?
C17 C25 C26 112.3(3) . . ?
C27 C25 C26 110.9(3) . . ?
C2 B3 C1 57.98(18) . . ?
C2 B3 B8 103.6(3) . . ?
C1 B3 B8 104.9(3) . . ?
C2 B3 B7 57.7(2) . . ?
C1 B3 B7 105.1(3) . . ?
B8 B3 B7 59.9(2) . . ?
C2 B3 B4 103.9(3) . . ?
C1 B3 B4 58.18(19) . . ?
B8 B3 B4 59.9(2) . . ?
B7 B3 B4 107.4(3) . . ?
C1 B4 B5 59.08(19) . . ?
C1 B4 B8 105.8(3) . . ?
B5 B4 B8 107.6(3) . . ?
C1 B4 B9 104.7(3) . . ?
B5 B4 B9 59.1(3) . . ?
B8 B4 B9 59.9(3) . . ?
C1 B4 B3 59.46(18) . . ?
B5 B4 B3 108.1(3) . . ?
B8 B4 B3 59.8(2) . . ?
B9 B4 B3 107.2(3) . . ?
C1 B5 B9 106.2(3) . . ?
C1 B5 B4 59.01(19) . . ?
B9 B5 B4 61.1(3) . . ?
C1 B5 B10 106.0(2) . . ?
B9 B5 B10 59.8(3) . . ?
B4 B5 B10 109.0(3) . . ?
C1 B5 B6 59.42(18) . . ?
B9 B5 B6 107.7(3) . . ?
B4 B5 B6 108.5(3) . . ?
B10 B5 B6 59.7(2) . . ?
C2 B6 C1 57.60(17) . . ?
C2 B6 B10 103.6(3) . . ?
C1 B6 B10 105.8(3) . . ?
C2 B6 B5 103.6(3) . . ?
C1 B6 B5 58.71(19) . . ?
B10 B6 B5 60.1(2) . . ?
C2 B6 B11 57.9(2) . . ?
C1 B6 B11 105.3(3) . . ?
B10 B6 B11 59.5(2) . . ?
B5 B6 B11 107.1(3) . . ?
C2 B7 B11 59.4(2) . . ?
C2 B7 B12 105.3(3) . . ?
B11 B7 B12 60.5(3) . . ?
C2 B7 B8 104.0(3) . . ?
B11 B7 B8 108.2(3) . . ?
B12 B7 B8 59.9(3) . . ?
C2 B7 B3 58.1(2) . . ?
B11 B7 B3 108.5(3) . . ?
B12 B7 B3 108.3(3) . . ?
B8 B7 B3 59.9(2) . . ?
B12 B8 B7 59.5(3) . . ?
B12 B8 B3 108.3(3) . . ?
B7 B8 B3 60.3(2) . . ?
B12 B8 B9 59.3(3) . . ?
B7 B8 B9 106.4(4) . . ?
B3 B8 B9 107.8(3) . . ?
B12 B8 B4 108.3(3) . . ?
B7 B8 B4 108.0(3) . . ?
B3 B8 B4 60.3(2) . . ?
B9 B8 B4 60.2(3) . . ?
B5 B9 B10 60.6(3) . . ?
B5 B9 B12 109.8(3) . . ?
B10 B9 B12 61.5(3) . . ?
B5 B9 B8 108.3(3) . . ?
B10 B9 B8 109.1(3) . . ?
B12 B9 B8 59.9(3) . . ?
B5 B9 B4 59.8(2) . . ?
B10 B9 B4 108.7(3) . . ?
B12 B9 B4 108.5(3) . . ?
B8 B9 B4 59.9(3) . . ?
B9 B10 B6 107.9(3) . . ?
B9 B10 B11 107.1(3) . . ?
B6 B10 B11 60.9(2) . . ?
B9 B10 B5 59.6(2) . . ?
B6 B10 B5 60.2(2) . . ?
B11 B10 B5 108.3(3) . . ?
B9 B10 B12 59.2(3) . . ?
B6 B10 B12 108.4(3) . . ?
B11 B10 B12 59.5(3) . . ?
B5 B10 B12 107.2(3) . . ?
C2 B11 B7 58.3(2) . . ?
C2 B11 B10 104.5(3) . . ?
B7 B11 B10 109.2(3) . . ?
C2 B11 B12 104.1(3) . . ?
B7 B11 B12 60.0(3) . . ?
B10 B11 B12 61.2(3) . . ?
C2 B11 B6 58.99(19) . . ?
B7 B11 B6 108.6(3) . . ?
B10 B11 B6 59.5(2) . . ?
B12 B11 B6 108.5(3) . . ?
B9 B12 B7 108.5(3) . . ?
B9 B12 B8 60.8(3) . . ?
B7 B12 B8 60.6(3) . . ?
B9 B12 B11 106.8(3) . . ?
B7 B12 B11 59.4(3) . . ?
B8 B12 B11 107.9(3) . . ?
B9 B12 B10 59.2(3) . . ?
B7 B12 B10 107.1(3) . . ?
B8 B12 B10 108.0(3) . . ?
B11 B12 B10 59.3(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1404023'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H40 B11 Br2 N'
_chemical_formula_weight         603.29

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.8893(14)
_cell_length_b                   16.193(3)
_cell_length_c                   21.266(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.996(5)
_cell_angle_gamma                90.00
_cell_volume                     3049.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3484
_exptl_absorpt_correction_T_max  0.5011
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa apexii Duo Diffractometer'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26590
_diffrn_reflns_av_R_equivalents  0.2188
_diffrn_reflns_av_sigmaI/netI    0.2126
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5521
_reflns_number_gt                2915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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     
'calc w=1/[σ²(Fo²)+(0.1266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   riding
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5521
_refine_ls_number_parameters     344
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2877
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1704(6) 0.5393(3) 0.3155(3) 0.0332(14) Uani 1 1 d . . .
Br1 Br 0.40400(11) 0.54092(7) 0.42854(5) 0.0746(5) Uani 1 1 d . . .
Br2 Br 0.40693(10) 0.67456(6) 0.31637(5) 0.0709(5) Uani 1 1 d . . .
C1 C -0.0206(8) 0.6127(4) 0.3645(3) 0.0357(17) Uani 1 1 d . . .
C2 C 0.1423(8) 0.6518(5) 0.3935(3) 0.0396(18) Uani 1 1 d . . .
C11 C 0.0223(8) 0.5431(4) 0.3190(3) 0.0349(16) Uani 1 1 d . . .
C12 C -0.0991(8) 0.4833(5) 0.2897(4) 0.052(2) Uani 1 1 d . . .
C13 C -0.2431(10) 0.5319(7) 0.2647(7) 0.095(4) Uani 1 1 d . . .
H13A H -0.2741 0.5672 0.2975 0.143 Uiso 1 1 calc R . .
H13B H -0.3228 0.4937 0.2522 0.143 Uiso 1 1 calc R . .
H13C H -0.2214 0.5648 0.2290 0.143 Uiso 1 1 calc R . .
C14 C -0.1386(13) 0.4259(7) 0.3471(6) 0.084(3) Uani 1 1 d . . .
H14A H -0.1673 0.4599 0.3811 0.125 Uiso 1 1 calc R . .
H14B H -0.0516 0.3937 0.3614 0.125 Uiso 1 1 calc R . .
H14C H -0.2206 0.3898 0.3334 0.125 Uiso 1 1 calc R . .
C15 C -0.0557(9) 0.4255(5) 0.2356(4) 0.058(2) Uani 1 1 d . . .
H15A H -0.0319 0.4582 0.2002 0.088 Uiso 1 1 calc R . .
H15B H -0.1390 0.3896 0.2231 0.088 Uiso 1 1 calc R . .
H15C H 0.0306 0.3929 0.2502 0.088 Uiso 1 1 calc R . .
C16 C 0.2505(8) 0.4873(5) 0.2715(3) 0.0373(17) Uani 1 1 d . . .
C17 C 0.2694(9) 0.5197(5) 0.2104(4) 0.0449(19) Uani 1 1 d . . .
C18 C 0.3529(9) 0.4728(6) 0.1713(4) 0.053(2) Uani 1 1 d . . .
H18A H 0.3667 0.4922 0.1310 0.064 Uiso 1 1 calc R . .
C19 C 0.4154(9) 0.3990(6) 0.1902(4) 0.056(2) Uani 1 1 d . . .
H19A H 0.4719 0.3694 0.1631 0.067 Uiso 1 1 calc R . .
C20 C 0.3952(9) 0.3676(5) 0.2499(4) 0.055(2) Uani 1 1 d . . .
H20A H 0.4391 0.3174 0.2621 0.066 Uiso 1 1 calc R . .
C21 C 0.3118(8) 0.4094(5) 0.2910(4) 0.0423(18) Uani 1 1 d . . .
C22 C 0.2883(9) 0.3651(5) 0.3527(4) 0.053(2) Uani 1 1 d . . .
H22A H 0.2323 0.4022 0.3786 0.064 Uiso 1 1 calc R . .
C23 C 0.4365(12) 0.3415(6) 0.3906(5) 0.075(3) Uani 1 1 d . . .
H23A H 0.4976 0.3900 0.3982 0.112 Uiso 1 1 calc R . .
H23B H 0.4899 0.3022 0.3671 0.112 Uiso 1 1 calc R . .
H23C H 0.4150 0.3177 0.4301 0.112 Uiso 1 1 calc R . .
C24 C 0.1959(12) 0.2849(6) 0.3414(5) 0.076(3) Uani 1 1 d . . .
H24A H 0.1020 0.2972 0.3174 0.114 Uiso 1 1 calc R . .
H24B H 0.1760 0.2614 0.3813 0.114 Uiso 1 1 calc R . .
H24C H 0.2522 0.2462 0.3185 0.114 Uiso 1 1 calc R . .
C25 C 0.1991(11) 0.6002(6) 0.1844(4) 0.066(3) Uani 1 1 d . . .
H25A H 0.1616 0.6306 0.2197 0.080 Uiso 1 1 calc R . .
C26 C 0.0652(15) 0.5859(9) 0.1347(5) 0.105(4) Uani 1 1 d . . .
H26A H -0.0104 0.5533 0.1527 0.158 Uiso 1 1 calc R . .
H26B H 0.0997 0.5573 0.0991 0.158 Uiso 1 1 calc R . .
H26C H 0.0227 0.6381 0.1212 0.158 Uiso 1 1 calc R . .
C27 C 0.3197(17) 0.6560(7) 0.1548(6) 0.105(4) Uani 1 1 d . . .
H27A H 0.4022 0.6667 0.1859 0.157 Uiso 1 1 calc R . .
H27B H 0.2739 0.7073 0.1409 0.157 Uiso 1 1 calc R . .
H27C H 0.3566 0.6280 0.1194 0.157 Uiso 1 1 calc R . .
C28 C -0.303(4) 1.007(2) 0.5362(19) 0.158(12) Uani 0.50 1 d PDU . .
C29 C -0.312(3) 0.9222(18) 0.5383(14) 0.224(13) Uani 1 1 d DU . .
C30 C -0.444(3) 0.9027(18) 0.5037(12) 0.136(9) Uani 0.50 1 d PDU . .
C31 C -0.577(2) 0.9406(10) 0.4827(8) 0.123(5) Uani 1 1 d DU . .
C32 C -0.558(3) 1.0251(10) 0.4901(11) 0.107(9) Uani 0.50 1 d PDU . .
B3 B 0.0322(10) 0.7109(6) 0.3391(4) 0.041(2) Uani 1 1 d . . .
H3 H 0.0622 0.7257 0.2913 0.049 Uiso 1 1 calc R . .
B4 B -0.1582(11) 0.6894(6) 0.3538(5) 0.052(3) Uani 1 1 d . . .
H4 H -0.2496 0.6909 0.3154 0.063 Uiso 1 1 calc R . .
B5 B -0.1592(12) 0.6148(7) 0.4172(5) 0.062(3) Uani 1 1 d . . .
H5 H -0.2505 0.5693 0.4193 0.075 Uiso 1 1 calc R . .
B6 B 0.0337(12) 0.5909(7) 0.4421(4) 0.055(3) Uani 1 1 d . . .
H6 H 0.0665 0.5295 0.4607 0.066 Uiso 1 1 calc R . .
B7 B 0.1281(12) 0.7560(6) 0.4068(5) 0.055(3) Uani 1 1 d . . .
H7 H 0.2207 0.8003 0.4032 0.066 Uiso 1 1 calc R . .
B8 B -0.0633(12) 0.7801(6) 0.3842(5) 0.056(3) Uani 1 1 d . . .
H8 H -0.0955 0.8420 0.3665 0.068 Uiso 1 1 calc R . .
B9 B -0.1832(14) 0.7219(8) 0.4313(5) 0.070(3) Uani 1 1 d . . .
H9 H -0.2926 0.7459 0.4435 0.084 Uiso 1 1 calc R . .
B10 B -0.0647(15) 0.6618(7) 0.4850(5) 0.072(3) Uani 1 1 d . . .
H10 H -0.0973 0.6470 0.5325 0.086 Uiso 1 1 calc R . .
B11 B 0.1283(14) 0.6818(6) 0.4706(5) 0.062(3) Uani 1 1 d . . .
H11 H 0.2219 0.6788 0.5079 0.074 Uiso 1 1 calc R . .
B12 B -0.0051(14) 0.7641(8) 0.4656(6) 0.071(3) Uani 1 1 d . . .
H12 H 0.0010 0.8147 0.5003 0.085 Uiso 1 1 calc R . .
B13 B 0.2719(10) 0.6025(6) 0.3613(4) 0.045(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.326(9) . ?
N1 C16 1.486(9) . ?
N1 B13 1.629(10) . ?
Br1 B13 2.031(9) . ?
Br2 B13 1.979(9) . ?
C1 C11 1.556(10) . ?
C1 C2 1.649(9) . ?
C1 B6 1.715(11) . ?
C1 B5 1.736(12) . ?
C1 B4 1.744(11) . ?
C1 B3 1.756(11) . ?
C2 B13 1.604(12) . ?
C2 B7 1.717(12) . ?
C2 B11 1.725(13) . ?
C2 B3 1.735(11) . ?
C2 B6 1.774(13) . ?
C11 C12 1.540(10) . ?
C12 C13 1.556(12) . ?
C12 C15 1.557(12) . ?
C12 C14 1.599(14) . ?
C16 C17 1.424(10) . ?
C16 C21 1.422(10) . ?
C17 C18 1.388(11) . ?
C17 C25 1.527(12) . ?
C18 C19 1.364(12) . ?
C19 C20 1.392(13) . ?
C20 C21 1.373(11) . ?
C21 C22 1.525(11) . ?
C22 C23 1.532(12) . ?
C22 C24 1.545(13) . ?
C25 C26 1.540(15) . ?
C25 C27 1.576(15) . ?
C28 C32 1.41(4) 3_476 ?
C28 C29 1.379(10) . ?
C28 C31 1.39(4) 3_476 ?
C29 C30 1.372(10) . ?
C29 C32 1.522(10) 3_476 ?
C30 C32 1.18(3) 3_476 ?
C30 C31 1.370(10) . ?
C31 C32 1.385(10) . ?
C31 C28 1.39(4) 3_476 ?
C31 C32 1.40(3) 3_476 ?
C32 C32 1.35(4) 3_476 ?
C32 C30 1.18(3) 3_476 ?
C32 C28 1.41(4) 3_476 ?
C32 C31 1.40(3) 3_476 ?
C32 C29 1.522(10) 3_476 ?
B3 B8 1.744(14) . ?
B3 B7 1.766(13) . ?
B3 B4 1.782(13) . ?
B4 B9 1.763(15) . ?
B4 B8 1.788(15) . ?
B4 B5 1.811(16) . ?
B5 B9 1.776(17) . ?
B5 B10 1.777(17) . ?
B5 B6 1.792(15) . ?
B6 B10 1.747(15) . ?
B6 B11 1.775(16) . ?
B7 B8 1.771(15) . ?
B7 B12 1.800(17) . ?
B7 B11 1.811(16) . ?
B8 B12 1.781(15) . ?
B8 B9 1.792(17) . ?
B9 B10 1.776(17) . ?
B9 B12 1.818(18) . ?
B10 B12 1.799(18) . ?
B10 B11 1.798(19) . ?
B11 B12 1.781(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C16 126.4(6) . . ?
C11 N1 B13 116.1(6) . . ?
C16 N1 B13 117.4(5) . . ?
C11 C1 C2 104.9(5) . . ?
C11 C1 B6 112.8(6) . . ?
C2 C1 B6 63.6(5) . . ?
C11 C1 B5 129.9(6) . . ?
C2 C1 B5 113.6(6) . . ?
B6 C1 B5 62.6(6) . . ?
C11 C1 B4 129.9(6) . . ?
C2 C1 B4 111.0(6) . . ?
B6 C1 B4 114.1(6) . . ?
B5 C1 B4 62.7(6) . . ?
C11 C1 B3 112.2(6) . . ?
C2 C1 B3 61.2(4) . . ?
B6 C1 B3 114.9(6) . . ?
B5 C1 B3 113.9(6) . . ?
B4 C1 B3 61.2(5) . . ?
B13 C2 C1 106.8(6) . . ?
B13 C2 B7 128.7(7) . . ?
C1 C2 B7 111.4(6) . . ?
B13 C2 B11 131.3(7) . . ?
C1 C2 B11 109.2(6) . . ?
B7 C2 B11 63.5(6) . . ?
B13 C2 B3 112.0(6) . . ?
C1 C2 B3 62.4(4) . . ?
B7 C2 B3 61.5(5) . . ?
B11 C2 B3 113.2(6) . . ?
B13 C2 B6 114.8(6) . . ?
C1 C2 B6 60.0(5) . . ?
B7 C2 B6 113.5(7) . . ?
B11 C2 B6 60.9(6) . . ?
B3 C2 B6 113.0(6) . . ?
N1 C11 C12 127.8(7) . . ?
N1 C11 C1 111.5(6) . . ?
C12 C11 C1 120.4(6) . . ?
C11 C12 C13 110.3(7) . . ?
C11 C12 C15 117.8(7) . . ?
C13 C12 C15 107.6(8) . . ?
C11 C12 C14 104.4(7) . . ?
C13 C12 C14 109.0(8) . . ?
C15 C12 C14 107.5(8) . . ?
C17 C16 C21 121.3(7) . . ?
C17 C16 N1 117.9(6) . . ?
C21 C16 N1 120.7(6) . . ?
C18 C17 C16 117.1(8) . . ?
C18 C17 C25 118.3(7) . . ?
C16 C17 C25 124.5(7) . . ?
C19 C18 C17 121.9(8) . . ?
C18 C19 C20 120.4(8) . . ?
C21 C20 C19 121.4(8) . . ?
C20 C21 C16 117.8(7) . . ?
C20 C21 C22 116.0(7) . . ?
C16 C21 C22 126.2(7) . . ?
C21 C22 C23 113.2(7) . . ?
C21 C22 C24 111.9(7) . . ?
C23 C22 C24 107.0(8) . . ?
C17 C25 C26 112.8(9) . . ?
C17 C25 C27 111.3(9) . . ?
C26 C25 C27 108.9(9) . . ?
C32 C28 C29 66.0(13) 3_476 . ?
C32 C28 C31 59.1(16) 3_476 3_476 ?
C29 C28 C31 125(3) . 3_476 ?
C30 C29 C28 105(2) . . ?
C30 C29 C32 47.7(15) . 3_476 ?
C28 C29 C32 58(2) . 3_476 ?
C32 C30 C31 66.2(18) 3_476 . ?
C32 C30 C29 72.9(12) 3_476 . ?
C31 C30 C29 138(2) . . ?
C30 C31 C32 108.2(19) . . ?
C30 C31 C28 169(2) . 3_476 ?
C32 C31 C28 61.1(19) . 3_476 ?
C30 C31 C32 50.3(17) . 3_476 ?
C32 C31 C32 58.0(16) . 3_476 ?
C28 C31 C32 119.1(17) 3_476 3_476 ?
C32 C32 C30 124(2) 3_476 3_476 ?
C32 C32 C28 121(2) 3_476 3_476 ?
C30 C32 C28 114.6(12) 3_476 3_476 ?
C32 C32 C31 61.6(13) 3_476 . ?
C30 C32 C31 174(2) 3_476 . ?
C28 C32 C31 59.8(17) 3_476 . ?
C32 C32 C31 60.4(15) 3_476 3_476 ?
C30 C32 C31 63.5(13) 3_476 3_476 ?
C28 C32 C31 178(2) 3_476 3_476 ?
C31 C32 C31 122.0(16) . 3_476 ?
C32 C32 C29 175(3) 3_476 3_476 ?
C30 C32 C29 59.5(8) 3_476 3_476 ?
C28 C32 C29 55.9(9) 3_476 3_476 ?
C31 C32 C29 115(2) . 3_476 ?
C31 C32 C29 122.5(16) 3_476 3_476 ?
C2 B3 B8 105.2(6) . . ?
C2 B3 C1 56.4(4) . . ?
B8 B3 C1 104.9(6) . . ?
C2 B3 B7 58.7(5) . . ?
B8 B3 B7 60.6(6) . . ?
C1 B3 B7 104.3(6) . . ?
C2 B3 B4 105.4(6) . . ?
B8 B3 B4 60.9(6) . . ?
C1 B3 B4 59.1(5) . . ?
B7 B3 B4 109.7(7) . . ?
C1 B4 B9 103.5(7) . . ?
C1 B4 B3 59.7(5) . . ?
B9 B4 B3 107.7(7) . . ?
C1 B4 B8 103.6(7) . . ?
B9 B4 B8 60.6(6) . . ?
B3 B4 B8 58.5(6) . . ?
C1 B4 B5 58.4(5) . . ?
B9 B4 B5 59.6(6) . . ?
B3 B4 B5 109.1(7) . . ?
B8 B4 B5 108.1(8) . . ?
C1 B5 B9 103.3(7) . . ?
C1 B5 B10 102.7(8) . . ?
B9 B5 B10 60.0(7) . . ?
C1 B5 B6 58.2(5) . . ?
B9 B5 B6 106.6(8) . . ?
B10 B5 B6 58.6(7) . . ?
C1 B5 B4 58.8(5) . . ?
B9 B5 B4 58.8(6) . . ?
B10 B5 B4 106.6(8) . . ?
B6 B5 B4 107.3(7) . . ?
C1 B6 B10 104.8(7) . . ?
C1 B6 B11 104.0(7) . . ?
B10 B6 B11 61.4(7) . . ?
C1 B6 C2 56.4(4) . . ?
B10 B6 C2 105.2(8) . . ?
B11 B6 C2 58.1(6) . . ?
C1 B6 B5 59.3(5) . . ?
B10 B6 B5 60.2(6) . . ?
B11 B6 B5 109.6(7) . . ?
C2 B6 B5 105.2(6) . . ?
C2 B7 B3 59.7(5) . . ?
C2 B7 B8 104.7(7) . . ?
B3 B7 B8 59.1(5) . . ?
C2 B7 B12 104.4(8) . . ?
B3 B7 B12 107.2(7) . . ?
B8 B7 B12 59.8(6) . . ?
C2 B7 B11 58.4(5) . . ?
B3 B7 B11 107.7(7) . . ?
B8 B7 B11 106.7(8) . . ?
B12 B7 B11 59.1(6) . . ?
B3 B8 B7 60.3(5) . . ?
B3 B8 B12 109.1(7) . . ?
B7 B8 B12 60.9(6) . . ?
B3 B8 B4 60.6(5) . . ?
B7 B8 B4 109.2(7) . . ?
B12 B8 B4 108.7(8) . . ?
B3 B8 B9 108.1(7) . . ?
B7 B8 B9 109.7(8) . . ?
B12 B8 B9 61.2(7) . . ?
B4 B8 B9 59.0(6) . . ?
B4 B9 B5 61.6(6) . . ?
B4 B9 B10 108.8(8) . . ?
B5 B9 B10 60.0(7) . . ?
B4 B9 B8 60.4(6) . . ?
B5 B9 B8 109.5(7) . . ?
B10 B9 B8 107.4(8) . . ?
B4 B9 B12 108.2(8) . . ?
B5 B9 B12 108.8(8) . . ?
B10 B9 B12 60.1(7) . . ?
B8 B9 B12 59.1(6) . . ?
B6 B10 B9 108.6(8) . . ?
B6 B10 B5 61.1(6) . . ?
B9 B10 B5 60.0(7) . . ?
B6 B10 B12 108.3(8) . . ?
B9 B10 B12 61.1(7) . . ?
B5 B10 B12 109.6(8) . . ?
B6 B10 B11 60.1(6) . . ?
B9 B10 B11 108.2(8) . . ?
B5 B10 B11 109.2(7) . . ?
B12 B10 B11 59.3(7) . . ?
C2 B11 B6 60.9(5) . . ?
C2 B11 B12 104.9(7) . . ?
B6 B11 B12 107.9(8) . . ?
C2 B11 B10 105.1(7) . . ?
B6 B11 B10 58.5(6) . . ?
B12 B11 B10 60.3(7) . . ?
C2 B11 B7 58.1(5) . . ?
B6 B11 B7 109.0(7) . . ?
B12 B11 B7 60.2(6) . . ?
B10 B11 B7 108.0(8) . . ?
B11 B12 B8 107.6(8) . . ?
B11 B12 B10 60.3(7) . . ?
B8 B12 B10 106.9(8) . . ?
B11 B12 B7 60.8(6) . . ?
B8 B12 B7 59.3(6) . . ?
B10 B12 B7 108.5(7) . . ?
B11 B12 B9 107.1(8) . . ?
B8 B12 B9 59.7(6) . . ?
B10 B12 B9 58.8(7) . . ?
B7 B12 B9 107.2(7) . . ?
C2 B13 N1 100.7(6) . . ?
C2 B13 Br2 113.6(6) . . ?
N1 B13 Br2 114.2(6) . . ?
C2 B13 Br1 109.7(6) . . ?
N1 B13 Br1 111.6(5) . . ?
Br2 B13 Br1 107.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.174
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1404024'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H56 B11 N3'
_chemical_formula_weight         577.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.9902(13)
_cell_length_b                   23.386(3)
_cell_length_c                   18.285(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.636(2)
_cell_angle_gamma                90.00
_cell_volume                     4243.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1883
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.61

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9962
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35025
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.61
_reflns_number_total             9822
_reflns_number_gt                3163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER APEXII'
_computing_cell_refinement       'BRUKER SANIT'
_computing_data_reduction        'BRUKER SANIT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9822
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.906
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N -0.1791(2) 0.65036(11) 0.74260(13) 0.0512(7) Uani 1 1 d . . .
N3 N -0.2084(2) 0.69970(11) 0.64218(13) 0.0510(7) Uani 1 1 d . . .
N1 N 0.1223(2) 0.72898(10) 0.75559(12) 0.0422(6) Uani 1 1 d . . .
B3 B 0.0067(4) 0.81985(18) 0.84634(19) 0.0556(10) Uani 1 1 d . . .
H3 H 0.0196 0.7875 0.8903 0.067 Uiso 1 1 calc R . .
B4 B 0.1136(4) 0.87819(16) 0.8464(2) 0.0638(11) Uani 1 1 d . . .
H4 H 0.1978 0.8844 0.8900 0.077 Uiso 1 1 calc R . .
B5 B 0.1250(5) 0.89770(17) 0.7525(2) 0.0683(12) Uani 1 1 d . . .
H5 H 0.2175 0.9162 0.7351 0.082 Uiso 1 1 calc R . .
B6 B 0.0224(4) 0.85205(16) 0.6934(2) 0.0599(11) Uani 1 1 d . . .
H6 H 0.0456 0.8410 0.6378 0.072 Uiso 1 1 calc R . .
B7 B -0.1526(4) 0.83834(17) 0.8052(2) 0.0570(10) Uani 1 1 d . . .
H7 H -0.2431 0.8174 0.8217 0.068 Uiso 1 1 calc R . .
B8 B -0.0557(4) 0.88682(17) 0.8623(2) 0.0656(12) Uani 1 1 d . . .
H8 H -0.0835 0.8994 0.9165 0.079 Uiso 1 1 calc R . .
B9 B 0.0190(5) 0.93564(19) 0.8059(2) 0.0772(13) Uani 1 1 d . . .
H9 H 0.0420 0.9799 0.8234 0.093 Uiso 1 1 calc R . .
B10 B -0.0382(4) 0.91871(18) 0.7129(2) 0.0718(12) Uani 1 1 d . . .
H10 H -0.0533 0.9520 0.6703 0.086 Uiso 1 1 calc R . .
B11 B -0.1423(4) 0.85954(16) 0.7128(2) 0.0597(11) Uani 1 1 d . . .
H11 H -0.2271 0.8528 0.6696 0.072 Uiso 1 1 calc R . .
B12 B -0.1496(5) 0.91099(18) 0.7804(2) 0.0739(13) Uani 1 1 d . . .
H12 H -0.2384 0.9387 0.7814 0.089 Uiso 1 1 calc R . .
B13 B -0.0180(3) 0.74025(15) 0.73858(17) 0.0428(8) Uani 1 1 d . . .
C1 C 0.1159(3) 0.82650(13) 0.77878(15) 0.0495(8) Uani 1 1 d . . .
C2 C -0.0409(3) 0.80428(13) 0.75346(15) 0.0459(7) Uani 1 1 d . . .
C11 C 0.2058(3) 0.77720(14) 0.77497(16) 0.0482(8) Uani 1 1 d . . .
C12 C 0.3471(3) 0.78498(15) 0.75072(19) 0.0619(9) Uani 1 1 d . . .
C13 C 0.4240(3) 0.82988(18) 0.8025(2) 0.0978(14) Uani 1 1 d . . .
H13A H 0.4290 0.8169 0.8525 0.147 Uiso 1 1 calc R . .
H13B H 0.3771 0.8657 0.7977 0.147 Uiso 1 1 calc R . .
H13C H 0.5135 0.8347 0.7891 0.147 Uiso 1 1 calc R . .
C14 C 0.3395(4) 0.80621(19) 0.6701(2) 0.0943(14) Uani 1 1 d . . .
H14A H 0.2926 0.7785 0.6379 0.141 Uiso 1 1 calc R . .
H14B H 0.4291 0.8113 0.6570 0.141 Uiso 1 1 calc R . .
H14C H 0.2922 0.8420 0.6654 0.141 Uiso 1 1 calc R . .
C15 C 0.4349(3) 0.73141(17) 0.7547(2) 0.0828(12) Uani 1 1 d . . .
H15A H 0.3914 0.7024 0.7233 0.124 Uiso 1 1 calc R . .
H15B H 0.4477 0.7177 0.8045 0.124 Uiso 1 1 calc R . .
H15C H 0.5208 0.7405 0.7389 0.124 Uiso 1 1 calc R . .
C16 C 0.1797(3) 0.67147(13) 0.76835(16) 0.0455(8) Uani 1 1 d . . .
C17 C 0.2305(3) 0.65533(14) 0.84087(17) 0.0558(8) Uani 1 1 d . . .
C18 C 0.2881(3) 0.60266(17) 0.8509(2) 0.0720(11) Uani 1 1 d . . .
H18A H 0.3244 0.5919 0.8980 0.086 Uiso 1 1 calc R . .
C19 C 0.2947(4) 0.56476(16) 0.7938(2) 0.0791(11) Uani 1 1 d . . .
H19A H 0.3333 0.5288 0.8022 0.095 Uiso 1 1 calc R . .
C20 C 0.2437(3) 0.58099(16) 0.7253(2) 0.0687(10) Uani 1 1 d . . .
H20A H 0.2493 0.5556 0.6867 0.082 Uiso 1 1 calc R . .
C21 C 0.1840(3) 0.63302(14) 0.70999(17) 0.0501(8) Uani 1 1 d . . .
C22 C 0.1299(3) 0.64601(14) 0.63048(16) 0.0565(9) Uani 1 1 d . . .
H22A H 0.0839 0.6831 0.6294 0.068 Uiso 1 1 calc R . .
C23 C 0.2419(4) 0.64975(18) 0.58008(19) 0.0847(12) Uani 1 1 d . . .
H23A H 0.3053 0.6788 0.5980 0.127 Uiso 1 1 calc R . .
H23B H 0.2035 0.6592 0.5310 0.127 Uiso 1 1 calc R . .
H23C H 0.2873 0.6136 0.5796 0.127 Uiso 1 1 calc R . .
C24 C 0.0273(4) 0.60098(16) 0.60079(18) 0.0736(11) Uani 1 1 d . . .
H24A H -0.0442 0.5994 0.6315 0.110 Uiso 1 1 calc R . .
H24B H 0.0706 0.5643 0.6006 0.110 Uiso 1 1 calc R . .
H24C H -0.0089 0.6109 0.5515 0.110 Uiso 1 1 calc R . .
C25 C 0.2266(4) 0.69293(17) 0.90920(17) 0.0711(11) Uani 1 1 d . . .
H25A H 0.1862 0.7296 0.8930 0.085 Uiso 1 1 calc R . .
C26 C 0.3656(4) 0.7050(2) 0.9490(2) 0.1073(16) Uani 1 1 d . . .
H26A H 0.3575 0.7294 0.9904 0.161 Uiso 1 1 calc R . .
H26B H 0.4198 0.7236 0.9159 0.161 Uiso 1 1 calc R . .
H26C H 0.4075 0.6697 0.9657 0.161 Uiso 1 1 calc R . .
C27 C 0.1406(4) 0.6669(2) 0.9637(2) 0.1047(15) Uani 1 1 d . . .
H27A H 0.0514 0.6600 0.9397 0.157 Uiso 1 1 calc R . .
H27B H 0.1359 0.6928 1.0041 0.157 Uiso 1 1 calc R . .
H27C H 0.1799 0.6315 0.9819 0.157 Uiso 1 1 calc R . .
C28 C -0.1325(3) 0.69644(13) 0.70869(15) 0.0430(7) Uani 1 1 d . . .
C29 C -0.2823(3) 0.62446(15) 0.69735(19) 0.0576(9) Uani 1 1 d . . .
C30 C -0.3000(3) 0.65463(16) 0.63486(18) 0.0582(9) Uani 1 1 d . . .
C31 C -0.1324(3) 0.63559(14) 0.82084(17) 0.0574(9) Uani 1 1 d . . .
H31A H -0.0563 0.6609 0.8363 0.069 Uiso 1 1 calc R . .
C32 C -0.0787(4) 0.57513(15) 0.8290(2) 0.0813(11) Uani 1 1 d . . .
H32A H -0.0097 0.5698 0.7971 0.122 Uiso 1 1 calc R . .
H32B H -0.1507 0.5486 0.8158 0.122 Uiso 1 1 calc R . .
H32C H -0.0416 0.5687 0.8791 0.122 Uiso 1 1 calc R . .
C33 C -0.2410(4) 0.64980(17) 0.86967(18) 0.0818(12) Uani 1 1 d . . .
H33A H -0.2692 0.6888 0.8616 0.123 Uiso 1 1 calc R . .
H33B H -0.2057 0.6448 0.9204 0.123 Uiso 1 1 calc R . .
H33C H -0.3167 0.6248 0.8579 0.123 Uiso 1 1 calc R . .
C34 C -0.3560(4) 0.57112(18) 0.7168(2) 0.0969(14) Uani 1 1 d . . .
H34A H -0.4237 0.5616 0.6770 0.145 Uiso 1 1 calc R . .
H34B H -0.3981 0.5778 0.7606 0.145 Uiso 1 1 calc R . .
H34C H -0.2932 0.5401 0.7250 0.145 Uiso 1 1 calc R . .
C35 C -0.3948(4) 0.64214(18) 0.5667(2) 0.0907(13) Uani 1 1 d . . .
H35A H -0.4473 0.6088 0.5747 0.136 Uiso 1 1 calc R . .
H35B H -0.3439 0.6355 0.5261 0.136 Uiso 1 1 calc R . .
H35C H -0.4538 0.6742 0.5557 0.136 Uiso 1 1 calc R . .
C36 C -0.1933(3) 0.74450(14) 0.58650(17) 0.0544(9) Uani 1 1 d . . .
H36A H -0.1291 0.7724 0.6103 0.065 Uiso 1 1 calc R . .
C37 C -0.1344(4) 0.72379(17) 0.51897(17) 0.0773(11) Uani 1 1 d . . .
H37A H -0.0506 0.7046 0.5335 0.116 Uiso 1 1 calc R . .
H37B H -0.1188 0.7558 0.4883 0.116 Uiso 1 1 calc R . .
H37C H -0.1962 0.6978 0.4921 0.116 Uiso 1 1 calc R . .
C38 C -0.3249(3) 0.77687(17) 0.5662(2) 0.0817(12) Uani 1 1 d . . .
H38A H -0.3583 0.7905 0.6102 0.123 Uiso 1 1 calc R . .
H38B H -0.3902 0.7518 0.5404 0.123 Uiso 1 1 calc R . .
H38C H -0.3092 0.8087 0.5352 0.123 Uiso 1 1 calc R . .


_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
N2 C28 1.353(4) . ?
N2 C29 1.385(4) . ?
N2 C31 1.493(4) . ?
N3 C28 1.359(3) . ?
N3 C30 1.392(4) . ?
N3 C36 1.481(4) . ?
N1 C11 1.423(4) . ?
N1 B13 1.425(4) . ?
N1 C16 1.470(4) . ?
B3 B8 1.723(6) . ?
B3 B4 1.732(6) . ?
B3 B7 1.734(5) . ?
B3 C1 1.746(5) . ?
B3 C2 1.748(4) . ?
B4 C1 1.731(5) . ?
B4 B9 1.757(6) . ?
B4 B8 1.760(6) . ?
B4 B5 1.792(6) . ?
B5 C1 1.738(5) . ?
B5 B9 1.760(6) . ?
B5 B6 1.762(6) . ?
B5 B10 1.775(6) . ?
B6 B10 1.725(6) . ?
B6 B11 1.732(6) . ?
B6 C2 1.737(5) . ?
B6 C1 1.825(5) . ?
B7 C2 1.737(5) . ?
B7 B8 1.755(6) . ?
B7 B12 1.760(6) . ?
B7 B11 1.776(5) . ?
B8 B9 1.762(6) . ?
B8 B12 1.767(6) . ?
B9 B10 1.775(6) . ?
B9 B12 1.790(7) . ?
B10 B11 1.731(6) . ?
B10 B12 1.764(6) . ?
B11 B12 1.733(6) . ?
B11 C2 1.753(5) . ?
B13 C2 1.544(4) . ?
B13 C28 1.585(4) . ?
C1 C11 1.468(4) . ?
C1 C2 1.664(4) . ?
C11 C12 1.539(4) . ?
C12 C15 1.526(5) . ?
C12 C14 1.549(5) . ?
C12 C13 1.556(5) . ?
C16 C21 1.400(4) . ?
C16 C17 1.415(4) . ?
C17 C18 1.363(4) . ?
C17 C25 1.532(4) . ?
C18 C19 1.376(5) . ?
C19 C20 1.351(5) . ?
C20 C21 1.370(4) . ?
C21 C22 1.522(4) . ?
C22 C24 1.525(4) . ?
C22 C23 1.533(4) . ?
C25 C27 1.517(5) . ?
C25 C26 1.517(5) . ?
C29 C30 1.337(4) . ?
C29 C34 1.512(5) . ?
C30 C35 1.505(4) . ?
C31 C32 1.514(4) . ?
C31 C33 1.519(4) . ?
C36 C37 1.508(4) . ?
C36 C38 1.526(4) . ?

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
C28 N2 C29 110.3(3) . . ?
C28 N2 C31 122.5(2) . . ?
C29 N2 C31 126.8(3) . . ?
C28 N3 C30 109.7(3) . . ?
C28 N3 C36 124.4(3) . . ?
C30 N3 C36 126.0(3) . . ?
C11 N1 B13 116.2(2) . . ?
C11 N1 C16 118.6(2) . . ?
B13 N1 C16 124.0(2) . . ?
B8 B3 B4 61.3(2) . . ?
B8 B3 B7 61.0(2) . . ?
B4 B3 B7 109.8(3) . . ?
B8 B3 C1 107.9(3) . . ?
B4 B3 C1 59.7(2) . . ?
B7 B3 C1 106.7(2) . . ?
B8 B3 C2 106.9(3) . . ?
B4 B3 C2 105.3(3) . . ?
B7 B3 C2 59.84(19) . . ?
C1 B3 C2 56.89(17) . . ?
C1 B4 B3 60.6(2) . . ?
C1 B4 B9 106.5(3) . . ?
B3 B4 B9 107.5(3) . . ?
C1 B4 B8 106.9(3) . . ?
B3 B4 B8 59.1(2) . . ?
B9 B4 B8 60.1(2) . . ?
C1 B4 B5 59.1(2) . . ?
B3 B4 B5 107.9(3) . . ?
B9 B4 B5 59.5(2) . . ?
B8 B4 B5 107.3(3) . . ?
C1 B5 B9 106.0(3) . . ?
C1 B5 B6 62.8(2) . . ?
B9 B5 B6 107.5(3) . . ?
C1 B5 B10 107.6(3) . . ?
B9 B5 B10 60.3(2) . . ?
B6 B5 B10 58.4(2) . . ?
C1 B5 B4 58.7(2) . . ?
B9 B5 B4 59.3(2) . . ?
B6 B5 B4 109.7(3) . . ?
B10 B5 B4 107.7(3) . . ?
B10 B6 B11 60.1(2) . . ?
B10 B6 C2 106.8(3) . . ?
B11 B6 C2 60.7(2) . . ?
B10 B6 B5 61.2(2) . . ?
B11 B6 B5 108.2(3) . . ?
C2 B6 B5 103.3(3) . . ?
B10 B6 C1 106.0(3) . . ?
B11 B6 C1 105.2(2) . . ?
C2 B6 C1 55.66(17) . . ?
B5 B6 C1 58.0(2) . . ?
B3 B7 C2 60.48(18) . . ?
B3 B7 B8 59.2(2) . . ?
C2 B7 B8 106.0(3) . . ?
B3 B7 B12 108.1(3) . . ?
C2 B7 B12 105.7(3) . . ?
B8 B7 B12 60.3(2) . . ?
B3 B7 B11 109.3(3) . . ?
C2 B7 B11 59.86(19) . . ?
B8 B7 B11 107.3(3) . . ?
B12 B7 B11 58.7(2) . . ?
B3 B8 B7 59.8(2) . . ?
B3 B8 B4 59.6(2) . . ?
B7 B8 B4 107.6(3) . . ?
B3 B8 B9 107.7(3) . . ?
B7 B8 B9 108.2(3) . . ?
B4 B8 B9 59.8(2) . . ?
B3 B8 B12 108.3(3) . . ?
B7 B8 B12 60.0(2) . . ?
B4 B8 B12 108.8(3) . . ?
B9 B8 B12 61.0(2) . . ?
B4 B9 B5 61.3(2) . . ?
B4 B9 B8 60.0(2) . . ?
B5 B9 B8 108.7(3) . . ?
B4 B9 B10 109.4(3) . . ?
B5 B9 B10 60.3(2) . . ?
B8 B9 B10 107.8(3) . . ?
B4 B9 B12 107.9(3) . . ?
B5 B9 B12 107.6(3) . . ?
B8 B9 B12 59.6(2) . . ?
B10 B9 B12 59.3(2) . . ?
B6 B10 B11 60.2(2) . . ?
B6 B10 B12 108.5(3) . . ?
B11 B10 B12 59.4(2) . . ?
B6 B10 B9 108.5(3) . . ?
B11 B10 B9 107.8(3) . . ?
B12 B10 B9 60.8(3) . . ?
B6 B10 B5 60.4(2) . . ?
B11 B10 B5 107.6(3) . . ?
B12 B10 B5 108.1(3) . . ?
B9 B10 B5 59.5(2) . . ?
B10 B11 B6 59.7(2) . . ?
B10 B11 B12 61.2(2) . . ?
B6 B11 B12 109.6(3) . . ?
B10 B11 C2 105.7(3) . . ?
B6 B11 C2 59.77(19) . . ?
B12 B11 C2 106.2(3) . . ?
B10 B11 B7 108.8(3) . . ?
B6 B11 B7 109.1(3) . . ?
B12 B11 B7 60.2(2) . . ?
C2 B11 B7 58.96(19) . . ?
B11 B12 B7 61.1(2) . . ?
B11 B12 B10 59.3(2) . . ?
B7 B12 B10 108.1(3) . . ?
B11 B12 B8 108.7(3) . . ?
B7 B12 B8 59.7(2) . . ?
B10 B12 B8 108.0(3) . . ?
B11 B12 B9 107.0(3) . . ?
B7 B12 B9 106.7(3) . . ?
B10 B12 B9 59.9(2) . . ?
B8 B12 B9 59.4(2) . . ?
N1 B13 C2 107.6(3) . . ?
N1 B13 C28 127.5(3) . . ?
C2 B13 C28 124.9(3) . . ?
C11 C1 C2 107.6(2) . . ?
C11 C1 B4 129.9(3) . . ?
C2 C1 B4 109.1(2) . . ?
C11 C1 B5 133.4(3) . . ?
C2 C1 B5 107.5(2) . . ?
B4 C1 B5 62.2(2) . . ?
C11 C1 B3 113.5(3) . . ?
C2 C1 B3 61.61(18) . . ?
B4 C1 B3 59.7(2) . . ?
B5 C1 B3 109.7(3) . . ?
C11 C1 B6 118.2(2) . . ?
C2 C1 B6 59.49(18) . . ?
B4 C1 B6 109.6(3) . . ?
B5 C1 B6 59.2(2) . . ?
B3 C1 B6 109.6(2) . . ?
B13 C2 C1 101.4(2) . . ?
B13 C2 B6 116.1(2) . . ?
C1 C2 B6 64.85(19) . . ?
B13 C2 B7 131.2(3) . . ?
C1 C2 B7 110.4(2) . . ?
B6 C2 B7 110.7(3) . . ?
B13 C2 B3 110.1(2) . . ?
C1 C2 B3 61.50(18) . . ?
B6 C2 B3 113.7(2) . . ?
B7 C2 B3 59.7(2) . . ?
B13 C2 B11 136.9(3) . . ?
C1 C2 B11 111.5(2) . . ?
B6 C2 B11 59.5(2) . . ?
B7 C2 B11 61.2(2) . . ?
B3 C2 B11 109.8(2) . . ?
N1 C11 C1 106.8(2) . . ?
N1 C11 C12 123.6(3) . . ?
C1 C11 C12 120.5(3) . . ?
C15 C12 C11 115.5(3) . . ?
C15 C12 C14 105.9(3) . . ?
C11 C12 C14 111.5(3) . . ?
C15 C12 C13 106.5(3) . . ?
C11 C12 C13 108.0(3) . . ?
C14 C12 C13 109.2(3) . . ?
C21 C16 C17 120.2(3) . . ?
C21 C16 N1 120.8(3) . . ?
C17 C16 N1 118.9(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C25 117.3(3) . . ?
C16 C17 C25 124.8(3) . . ?
C17 C18 C19 122.5(3) . . ?
C20 C19 C18 118.4(3) . . ?
C19 C20 C21 123.2(3) . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C22 118.1(3) . . ?
C16 C21 C22 124.1(3) . . ?
C21 C22 C24 110.6(3) . . ?
C21 C22 C23 112.5(3) . . ?
C24 C22 C23 109.4(3) . . ?
C27 C25 C26 108.4(3) . . ?
C27 C25 C17 112.1(3) . . ?
C26 C25 C17 112.9(3) . . ?
N2 C28 N3 105.6(3) . . ?
N2 C28 B13 129.0(3) . . ?
N3 C28 B13 125.3(3) . . ?
C30 C29 N2 107.2(3) . . ?
C30 C29 C34 128.0(3) . . ?
N2 C29 C34 124.8(3) . . ?
C29 C30 N3 107.3(3) . . ?
C29 C30 C35 127.9(3) . . ?
N3 C30 C35 124.8(3) . . ?
N2 C31 C32 112.2(3) . . ?
N2 C31 C33 110.3(3) . . ?
C32 C31 C33 114.6(3) . . ?
N3 C36 C37 114.6(3) . . ?
N3 C36 C38 111.4(3) . . ?
C37 C36 C38 111.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B8 B3 B4 C1 -136.5(3) . . . . ?
B7 B3 B4 C1 -98.3(3) . . . . ?
C2 B3 B4 C1 -35.4(2) . . . . ?
B8 B3 B4 B9 -37.1(3) . . . . ?
B7 B3 B4 B9 1.1(4) . . . . ?
C1 B3 B4 B9 99.4(3) . . . . ?
C2 B3 B4 B9 64.0(3) . . . . ?
B7 B3 B4 B8 38.3(3) . . . . ?
C1 B3 B4 B8 136.5(3) . . . . ?
C2 B3 B4 B8 101.2(3) . . . . ?
B8 B3 B4 B5 -99.9(3) . . . . ?
B7 B3 B4 B5 -61.6(3) . . . . ?
C1 B3 B4 B5 36.7(2) . . . . ?
C2 B3 B4 B5 1.3(3) . . . . ?
B3 B4 B5 C1 -37.3(2) . . . . ?
B9 B4 B5 C1 -137.5(3) . . . . ?
B8 B4 B5 C1 -99.7(3) . . . . ?
C1 B4 B5 B9 137.5(3) . . . . ?
B3 B4 B5 B9 100.2(3) . . . . ?
B8 B4 B5 B9 37.8(3) . . . . ?
C1 B4 B5 B6 38.3(3) . . . . ?
B3 B4 B5 B6 1.0(4) . . . . ?
B9 B4 B5 B6 -99.2(3) . . . . ?
B8 B4 B5 B6 -61.3(3) . . . . ?
C1 B4 B5 B10 100.2(3) . . . . ?
B3 B4 B5 B10 62.9(3) . . . . ?
B9 B4 B5 B10 -37.2(3) . . . . ?
B8 B4 B5 B10 0.6(4) . . . . ?
C1 B5 B6 B10 135.7(3) . . . . ?
B9 B5 B6 B10 36.3(3) . . . . ?
B4 B5 B6 B10 99.2(3) . . . . ?
C1 B5 B6 B11 96.9(3) . . . . ?
B9 B5 B6 B11 -2.5(4) . . . . ?
B10 B5 B6 B11 -38.8(3) . . . . ?
B4 B5 B6 B11 60.4(3) . . . . ?
C1 B5 B6 C2 33.7(2) . . . . ?
B9 B5 B6 C2 -65.7(3) . . . . ?
B10 B5 B6 C2 -102.0(3) . . . . ?
B4 B5 B6 C2 -2.8(4) . . . . ?
B9 B5 B6 C1 -99.4(3) . . . . ?
B10 B5 B6 C1 -135.7(3) . . . . ?
B4 B5 B6 C1 -36.5(2) . . . . ?
B8 B3 B7 C2 135.0(3) . . . . ?
B4 B3 B7 C2 96.6(3) . . . . ?
C1 B3 B7 C2 33.4(2) . . . . ?
B4 B3 B7 B8 -38.4(3) . . . . ?
C1 B3 B7 B8 -101.5(3) . . . . ?
C2 B3 B7 B8 -135.0(3) . . . . ?
B8 B3 B7 B12 36.8(3) . . . . ?
B4 B3 B7 B12 -1.6(3) . . . . ?
C1 B3 B7 B12 -64.7(3) . . . . ?
C2 B3 B7 B12 -98.2(3) . . . . ?
B8 B3 B7 B11 99.1(3) . . . . ?
B4 B3 B7 B11 60.7(3) . . . . ?
C1 B3 B7 B11 -2.4(4) . . . . ?
C2 B3 B7 B11 -35.9(2) . . . . ?
B4 B3 B8 B7 138.2(3) . . . . ?
C1 B3 B8 B7 99.6(3) . . . . ?
C2 B3 B8 B7 39.7(2) . . . . ?
B7 B3 B8 B4 -138.2(3) . . . . ?
C1 B3 B8 B4 -38.6(2) . . . . ?
C2 B3 B8 B4 -98.5(3) . . . . ?
B4 B3 B8 B9 37.1(3) . . . . ?
B7 B3 B8 B9 -101.2(3) . . . . ?
C1 B3 B8 B9 -1.5(3) . . . . ?
C2 B3 B8 B9 -61.4(3) . . . . ?
B4 B3 B8 B12 101.5(3) . . . . ?
B7 B3 B8 B12 -36.7(3) . . . . ?
C1 B3 B8 B12 62.9(3) . . . . ?
C2 B3 B8 B12 3.1(4) . . . . ?
C2 B7 B8 B3 -39.8(2) . . . . ?
B12 B7 B8 B3 -139.1(3) . . . . ?
B11 B7 B8 B3 -102.6(3) . . . . ?
B3 B7 B8 B4 37.1(3) . . . . ?
C2 B7 B8 B4 -2.7(3) . . . . ?
B12 B7 B8 B4 -102.0(3) . . . . ?
B11 B7 B8 B4 -65.5(3) . . . . ?
B3 B7 B8 B9 100.3(3) . . . . ?
C2 B7 B8 B9 60.5(3) . . . . ?
B12 B7 B8 B9 -38.8(3) . . . . ?
B11 B7 B8 B9 -2.3(3) . . . . ?
B3 B7 B8 B12 139.1(3) . . . . ?
C2 B7 B8 B12 99.3(3) . . . . ?
B11 B7 B8 B12 36.5(3) . . . . ?
C1 B4 B8 B3 38.8(2) . . . . ?
B9 B4 B8 B3 138.4(3) . . . . ?
B5 B4 B8 B3 100.9(3) . . . . ?
C1 B4 B8 B7 1.6(4) . . . . ?
B3 B4 B8 B7 -37.2(3) . . . . ?
B9 B4 B8 B7 101.2(3) . . . . ?
B5 B4 B8 B7 63.7(3) . . . . ?
C1 B4 B8 B9 -99.6(3) . . . . ?
B3 B4 B8 B9 -138.4(3) . . . . ?
B5 B4 B8 B9 -37.5(3) . . . . ?
C1 B4 B8 B12 -61.9(3) . . . . ?
B3 B4 B8 B12 -100.7(3) . . . . ?
B9 B4 B8 B12 37.7(3) . . . . ?
B5 B4 B8 B12 0.2(4) . . . . ?
C1 B4 B9 B5 -37.2(3) . . . . ?
B3 B4 B9 B5 -100.8(3) . . . . ?
B8 B4 B9 B5 -137.5(3) . . . . ?
C1 B4 B9 B8 100.3(3) . . . . ?
B3 B4 B9 B8 36.7(3) . . . . ?
B5 B4 B9 B8 137.5(3) . . . . ?
C1 B4 B9 B10 0.5(4) . . . . ?
B3 B4 B9 B10 -63.2(4) . . . . ?
B8 B4 B9 B10 -99.9(3) . . . . ?
B5 B4 B9 B10 37.7(3) . . . . ?
C1 B4 B9 B12 63.4(3) . . . . ?
B3 B4 B9 B12 -0.2(4) . . . . ?
B8 B4 B9 B12 -36.9(3) . . . . ?
B5 B4 B9 B12 100.6(3) . . . . ?
C1 B5 B9 B4 36.9(3) . . . . ?
B6 B5 B9 B4 102.9(3) . . . . ?
B10 B5 B9 B4 138.4(3) . . . . ?
C1 B5 B9 B8 -1.2(4) . . . . ?
B6 B5 B9 B8 64.8(4) . . . . ?
B10 B5 B9 B8 100.3(3) . . . . ?
B4 B5 B9 B8 -38.1(3) . . . . ?
C1 B5 B9 B10 -101.5(3) . . . . ?
B6 B5 B9 B10 -35.5(3) . . . . ?
B4 B5 B9 B10 -138.4(3) . . . . ?
C1 B5 B9 B12 -64.3(3) . . . . ?
B6 B5 B9 B12 1.7(4) . . . . ?
B10 B5 B9 B12 37.2(3) . . . . ?
B4 B5 B9 B12 -101.2(3) . . . . ?
B3 B8 B9 B4 -37.0(3) . . . . ?
B7 B8 B9 B4 -100.2(3) . . . . ?
B12 B8 B9 B4 -138.5(3) . . . . ?
B3 B8 B9 B5 1.7(4) . . . . ?
B7 B8 B9 B5 -61.5(4) . . . . ?
B4 B8 B9 B5 38.7(3) . . . . ?
B12 B8 B9 B5 -99.8(3) . . . . ?
B3 B8 B9 B10 65.6(4) . . . . ?
B7 B8 B9 B10 2.3(4) . . . . ?
B4 B8 B9 B10 102.5(3) . . . . ?
B12 B8 B9 B10 -36.0(3) . . . . ?
B3 B8 B9 B12 101.6(3) . . . . ?
B7 B8 B9 B12 38.3(3) . . . . ?
B4 B8 B9 B12 138.5(3) . . . . ?
C2 B6 B10 B11 -40.4(3) . . . . ?
B5 B6 B10 B11 -136.6(3) . . . . ?
C1 B6 B10 B11 -98.6(3) . . . . ?
B11 B6 B10 B12 35.9(3) . . . . ?
C2 B6 B10 B12 -4.5(4) . . . . ?
B5 B6 B10 B12 -100.7(3) . . . . ?
C1 B6 B10 B12 -62.7(3) . . . . ?
B11 B6 B10 B9 100.4(3) . . . . ?
C2 B6 B10 B9 60.0(4) . . . . ?
B5 B6 B10 B9 -36.2(3) . . . . ?
C1 B6 B10 B9 1.8(4) . . . . ?
B11 B6 B10 B5 136.6(3) . . . . ?
C2 B6 B10 B5 96.3(3) . . . . ?
C1 B6 B10 B5 38.0(2) . . . . ?
B4 B9 B10 B6 -1.5(4) . . . . ?
B5 B9 B10 B6 36.6(3) . . . . ?
B8 B9 B10 B6 -65.2(4) . . . . ?
B12 B9 B10 B6 -101.3(3) . . . . ?
B4 B9 B10 B11 62.2(4) . . . . ?
B5 B9 B10 B11 100.3(3) . . . . ?
B8 B9 B10 B11 -1.5(4) . . . . ?
B12 B9 B10 B11 -37.6(3) . . . . ?
B4 B9 B10 B12 99.8(3) . . . . ?
B5 B9 B10 B12 137.9(3) . . . . ?
B8 B9 B10 B12 36.1(3) . . . . ?
B4 B9 B10 B5 -38.1(3) . . . . ?
B8 B9 B10 B5 -101.8(3) . . . . ?
B12 B9 B10 B5 -137.9(3) . . . . ?
C1 B5 B10 B6 -40.7(3) . . . . ?
B9 B5 B10 B6 -139.4(3) . . . . ?
B4 B5 B10 B6 -102.6(3) . . . . ?
C1 B5 B10 B11 -2.0(4) . . . . ?
B9 B5 B10 B11 -100.7(3) . . . . ?
B6 B5 B10 B11 38.7(3) . . . . ?
B4 B5 B10 B11 -63.9(3) . . . . ?
C1 B5 B10 B12 60.8(4) . . . . ?
B9 B5 B10 B12 -38.0(3) . . . . ?
B6 B5 B10 B12 101.5(3) . . . . ?
B4 B5 B10 B12 -1.2(4) . . . . ?
C1 B5 B10 B9 98.7(3) . . . . ?
B6 B5 B10 B9 139.4(3) . . . . ?
B4 B5 B10 B9 36.8(3) . . . . ?
B12 B10 B11 B6 -139.8(3) . . . . ?
B9 B10 B11 B6 -101.6(3) . . . . ?
B5 B10 B11 B6 -38.8(3) . . . . ?
B6 B10 B11 B12 139.8(3) . . . . ?
B9 B10 B11 B12 38.2(3) . . . . ?
B5 B10 B11 B12 101.0(3) . . . . ?
B6 B10 B11 C2 39.7(2) . . . . ?
B12 B10 B11 C2 -100.1(3) . . . . ?
B9 B10 B11 C2 -61.9(3) . . . . ?
B5 B10 B11 C2 0.8(4) . . . . ?
B6 B10 B11 B7 101.6(3) . . . . ?
B12 B10 B11 B7 -38.2(3) . . . . ?
B9 B10 B11 B7 0.1(4) . . . . ?
B5 B10 B11 B7 62.8(3) . . . . ?
C2 B6 B11 B10 134.7(3) . . . . ?
B5 B6 B11 B10 39.3(3) . . . . ?
C1 B6 B11 B10 100.0(3) . . . . ?
B10 B6 B11 B12 -36.9(3) . . . . ?
C2 B6 B11 B12 97.8(3) . . . . ?
B5 B6 B11 B12 2.4(4) . . . . ?
C1 B6 B11 B12 63.1(3) . . . . ?
B10 B6 B11 C2 -134.7(3) . . . . ?
B5 B6 B11 C2 -95.4(3) . . . . ?
C1 B6 B11 C2 -34.7(2) . . . . ?
B10 B6 B11 B7 -101.2(3) . . . . ?
C2 B6 B11 B7 33.5(2) . . . . ?
B5 B6 B11 B7 -61.8(3) . . . . ?
C1 B6 B11 B7 -1.1(3) . . . . ?
B3 B7 B11 B10 -61.3(3) . . . . ?
C2 B7 B11 B10 -97.4(3) . . . . ?
B8 B7 B11 B10 1.4(4) . . . . ?
B12 B7 B11 B10 38.6(3) . . . . ?
B3 B7 B11 B6 2.3(4) . . . . ?
C2 B7 B11 B6 -33.9(2) . . . . ?
B8 B7 B11 B6 64.9(3) . . . . ?
B12 B7 B11 B6 102.2(3) . . . . ?
B3 B7 B11 B12 -99.9(3) . . . . ?
C2 B7 B11 B12 -136.1(3) . . . . ?
B8 B7 B11 B12 -37.3(3) . . . . ?
B3 B7 B11 C2 36.2(2) . . . . ?
B8 B7 B11 C2 98.8(3) . . . . ?
B12 B7 B11 C2 136.1(3) . . . . ?
B10 B11 B12 B7 -137.6(3) . . . . ?
B6 B11 B12 B7 -101.3(3) . . . . ?
C2 B11 B12 B7 -38.3(2) . . . . ?
B6 B11 B12 B10 36.3(3) . . . . ?
C2 B11 B12 B10 99.4(3) . . . . ?
B7 B11 B12 B10 137.6(3) . . . . ?
B10 B11 B12 B8 -100.3(3) . . . . ?
B6 B11 B12 B8 -64.0(4) . . . . ?
C2 B11 B12 B8 -1.0(4) . . . . ?
B7 B11 B12 B8 37.3(3) . . . . ?
B10 B11 B12 B9 -37.6(3) . . . . ?
B6 B11 B12 B9 -1.3(4) . . . . ?
C2 B11 B12 B9 61.7(3) . . . . ?
B7 B11 B12 B9 100.0(3) . . . . ?
B3 B7 B12 B11 102.0(3) . . . . ?
C2 B7 B12 B11 38.6(3) . . . . ?
B8 B7 B12 B11 138.3(3) . . . . ?
B3 B7 B12 B10 64.5(3) . . . . ?
C2 B7 B12 B10 1.0(4) . . . . ?
B8 B7 B12 B10 100.7(3) . . . . ?
B11 B7 B12 B10 -37.6(3) . . . . ?
B3 B7 B12 B8 -36.3(3) . . . . ?
C2 B7 B12 B8 -99.7(3) . . . . ?
B11 B7 B12 B8 -138.3(3) . . . . ?
B3 B7 B12 B9 1.4(4) . . . . ?
C2 B7 B12 B9 -62.1(3) . . . . ?
B8 B7 B12 B9 37.7(3) . . . . ?
B11 B7 B12 B9 -100.6(3) . . . . ?
B6 B10 B12 B11 -36.2(3) . . . . ?
B9 B10 B12 B11 -137.6(3) . . . . ?
B5 B10 B12 B11 -100.2(3) . . . . ?
B6 B10 B12 B7 2.2(4) . . . . ?
B11 B10 B12 B7 38.4(3) . . . . ?
B9 B10 B12 B7 -99.2(3) . . . . ?
B5 B10 B12 B7 -61.8(4) . . . . ?
B6 B10 B12 B8 65.3(4) . . . . ?
B11 B10 B12 B8 101.5(3) . . . . ?
B9 B10 B12 B8 -36.1(3) . . . . ?
B5 B10 B12 B8 1.3(4) . . . . ?
B6 B10 B12 B9 101.4(3) . . . . ?
B11 B10 B12 B9 137.6(3) . . . . ?
B5 B10 B12 B9 37.4(3) . . . . ?
B3 B8 B12 B11 -1.3(4) . . . . ?
B7 B8 B12 B11 -37.9(3) . . . . ?
B4 B8 B12 B11 61.9(4) . . . . ?
B9 B8 B12 B11 99.2(3) . . . . ?
B3 B8 B12 B7 36.6(3) . . . . ?
B4 B8 B12 B7 99.9(3) . . . . ?
B9 B8 B12 B7 137.1(3) . . . . ?
B3 B8 B12 B10 -64.2(4) . . . . ?
B7 B8 B12 B10 -100.8(3) . . . . ?
B4 B8 B12 B10 -0.9(4) . . . . ?
B9 B8 B12 B10 36.3(3) . . . . ?
B3 B8 B12 B9 -100.5(3) . . . . ?
B7 B8 B12 B9 -137.1(3) . . . . ?
B4 B8 B12 B9 -37.2(3) . . . . ?
B4 B9 B12 B11 -64.9(4) . . . . ?
B5 B9 B12 B11 -0.2(4) . . . . ?
B8 B9 B12 B11 -102.0(3) . . . . ?
B10 B9 B12 B11 37.4(3) . . . . ?
B4 B9 B12 B7 -0.7(4) . . . . ?
B5 B9 B12 B7 64.0(3) . . . . ?
B8 B9 B12 B7 -37.8(3) . . . . ?
B10 B9 B12 B7 101.6(3) . . . . ?
B4 B9 B12 B10 -102.3(3) . . . . ?
B5 B9 B12 B10 -37.6(3) . . . . ?
B8 B9 B12 B10 -139.4(3) . . . . ?
B4 B9 B12 B8 37.1(3) . . . . ?
B5 B9 B12 B8 101.8(3) . . . . ?
B10 B9 B12 B8 139.4(3) . . . . ?
C11 N1 B13 C2 -5.0(3) . . . . ?
C16 N1 B13 C2 162.4(2) . . . . ?
C11 N1 B13 C28 174.2(3) . . . . ?
C16 N1 B13 C28 -18.4(4) . . . . ?
B3 B4 C1 C11 -96.6(4) . . . . ?
B9 B4 C1 C11 162.3(3) . . . . ?
B8 B4 C1 C11 -134.7(3) . . . . ?
B5 B4 C1 C11 124.9(4) . . . . ?
B3 B4 C1 C2 38.4(2) . . . . ?
B9 B4 C1 C2 -62.8(3) . . . . ?
B8 B4 C1 C2 0.3(3) . . . . ?
B5 B4 C1 C2 -100.2(3) . . . . ?
B3 B4 C1 B5 138.5(3) . . . . ?
B9 B4 C1 B5 37.4(3) . . . . ?
B8 B4 C1 B5 100.4(3) . . . . ?
B9 B4 C1 B3 -101.1(3) . . . . ?
B8 B4 C1 B3 -38.1(2) . . . . ?
B5 B4 C1 B3 -138.5(3) . . . . ?
B3 B4 C1 B6 101.8(3) . . . . ?
B9 B4 C1 B6 0.6(3) . . . . ?
B8 B4 C1 B6 63.7(3) . . . . ?
B5 B4 C1 B6 -36.7(3) . . . . ?
B9 B5 C1 C11 -157.1(3) . . . . ?
B6 B5 C1 C11 101.1(4) . . . . ?
B10 B5 C1 C11 139.7(3) . . . . ?
B4 B5 C1 C11 -119.9(4) . . . . ?
B9 B5 C1 C2 65.6(3) . . . . ?
B6 B5 C1 C2 -36.2(2) . . . . ?
B10 B5 C1 C2 2.4(3) . . . . ?
B4 B5 C1 C2 102.8(3) . . . . ?
B9 B5 C1 B4 -37.2(3) . . . . ?
B6 B5 C1 B4 -139.0(3) . . . . ?
B10 B5 C1 B4 -100.4(3) . . . . ?
B9 B5 C1 B3 0.2(4) . . . . ?
B6 B5 C1 B3 -101.6(3) . . . . ?
B10 B5 C1 B3 -63.0(3) . . . . ?
B4 B5 C1 B3 37.4(3) . . . . ?
B9 B5 C1 B6 101.8(3) . . . . ?
B10 B5 C1 B6 38.6(3) . . . . ?
B4 B5 C1 B6 139.0(3) . . . . ?
B8 B3 C1 C11 163.0(3) . . . . ?
B4 B3 C1 C11 123.7(3) . . . . ?
B7 B3 C1 C11 -132.8(3) . . . . ?
C2 B3 C1 C11 -98.1(3) . . . . ?
B8 B3 C1 C2 -98.9(3) . . . . ?
B4 B3 C1 C2 -138.2(3) . . . . ?
B7 B3 C1 C2 -34.7(2) . . . . ?
B8 B3 C1 B4 39.3(3) . . . . ?
B7 B3 C1 B4 103.5(3) . . . . ?
C2 B3 C1 B4 138.2(3) . . . . ?
B8 B3 C1 B5 0.8(3) . . . . ?
B4 B3 C1 B5 -38.5(3) . . . . ?
B7 B3 C1 B5 65.0(3) . . . . ?
C2 B3 C1 B5 99.7(3) . . . . ?
B8 B3 C1 B6 -62.5(3) . . . . ?
B4 B3 C1 B6 -101.8(3) . . . . ?
B7 B3 C1 B6 1.7(3) . . . . ?
C2 B3 C1 B6 36.4(2) . . . . ?
B10 B6 C1 C11 -165.6(3) . . . . ?
B11 B6 C1 C11 131.8(3) . . . . ?
C2 B6 C1 C11 94.8(3) . . . . ?
B5 B6 C1 C11 -126.0(3) . . . . ?
B10 B6 C1 C2 99.6(3) . . . . ?
B11 B6 C1 C2 37.0(2) . . . . ?
B5 B6 C1 C2 139.2(3) . . . . ?
B10 B6 C1 B4 -1.5(3) . . . . ?
B11 B6 C1 B4 -64.2(3) . . . . ?
C2 B6 C1 B4 -101.1(3) . . . . ?
B5 B6 C1 B4 38.0(3) . . . . ?
B10 B6 C1 B5 -39.6(3) . . . . ?
B11 B6 C1 B5 -102.2(3) . . . . ?
C2 B6 C1 B5 -139.2(3) . . . . ?
B10 B6 C1 B3 62.3(3) . . . . ?
B11 B6 C1 B3 -0.4(3) . . . . ?
C2 B6 C1 B3 -37.3(2) . . . . ?
B5 B6 C1 B3 101.8(3) . . . . ?
N1 B13 C2 C1 2.2(3) . . . . ?
C28 B13 C2 C1 -177.0(3) . . . . ?
N1 B13 C2 B6 69.6(3) . . . . ?
C28 B13 C2 B6 -109.6(3) . . . . ?
N1 B13 C2 B7 -128.2(3) . . . . ?
C28 B13 C2 B7 52.6(4) . . . . ?
N1 B13 C2 B3 -61.4(3) . . . . ?
C28 B13 C2 B3 119.4(3) . . . . ?
N1 B13 C2 B11 142.0(3) . . . . ?
C28 B13 C2 B11 -37.3(5) . . . . ?
C11 C1 C2 B13 0.9(3) . . . . ?
B4 C1 C2 B13 -144.4(2) . . . . ?
B5 C1 C2 B13 149.7(2) . . . . ?
B3 C1 C2 B13 -106.8(3) . . . . ?
B6 C1 C2 B13 113.7(2) . . . . ?
C11 C1 C2 B6 -112.8(3) . . . . ?
B4 C1 C2 B6 102.0(3) . . . . ?
B5 C1 C2 B6 36.1(2) . . . . ?
B3 C1 C2 B6 139.5(3) . . . . ?
C11 C1 C2 B7 143.2(3) . . . . ?
B4 C1 C2 B7 -2.1(3) . . . . ?
B5 C1 C2 B7 -68.0(3) . . . . ?
B3 C1 C2 B7 35.5(2) . . . . ?
B6 C1 C2 B7 -104.0(3) . . . . ?
C11 C1 C2 B3 107.7(3) . . . . ?
B4 C1 C2 B3 -37.5(2) . . . . ?
B5 C1 C2 B3 -103.4(3) . . . . ?
B6 C1 C2 B3 -139.5(3) . . . . ?
C11 C1 C2 B11 -150.8(2) . . . . ?
B4 C1 C2 B11 64.0(3) . . . . ?
B5 C1 C2 B11 -1.9(3) . . . . ?
B3 C1 C2 B11 101.5(3) . . . . ?
B6 C1 C2 B11 -38.0(2) . . . . ?
B10 B6 C2 B13 171.0(3) . . . . ?
B11 B6 C2 B13 130.9(3) . . . . ?
B5 B6 C2 B13 -125.5(3) . . . . ?
C1 B6 C2 B13 -90.8(3) . . . . ?
B10 B6 C2 C1 -98.3(3) . . . . ?
B11 B6 C2 C1 -138.3(3) . . . . ?
B5 B6 C2 C1 -34.7(2) . . . . ?
B10 B6 C2 B7 5.3(3) . . . . ?
B11 B6 C2 B7 -34.8(3) . . . . ?
B5 B6 C2 B7 68.8(3) . . . . ?
C1 B6 C2 B7 103.5(3) . . . . ?
B10 B6 C2 B3 -59.7(3) . . . . ?
B11 B6 C2 B3 -99.8(3) . . . . ?
B5 B6 C2 B3 3.8(3) . . . . ?
C1 B6 C2 B3 38.6(2) . . . . ?
B10 B6 C2 B11 40.1(3) . . . . ?
B5 B6 C2 B11 103.6(3) . . . . ?
C1 B6 C2 B11 138.3(3) . . . . ?
B3 B7 C2 B13 91.0(3) . . . . ?
B8 B7 C2 B13 130.2(3) . . . . ?
B12 B7 C2 B13 -166.8(3) . . . . ?
B11 B7 C2 B13 -128.8(4) . . . . ?
B3 B7 C2 C1 -36.2(3) . . . . ?
B8 B7 C2 C1 3.0(3) . . . . ?
B12 B7 C2 C1 66.0(3) . . . . ?
B11 B7 C2 C1 104.0(3) . . . . ?
B3 B7 C2 B6 -106.1(3) . . . . ?
B8 B7 C2 B6 -66.9(3) . . . . ?
B12 B7 C2 B6 -3.9(3) . . . . ?
B11 B7 C2 B6 34.1(3) . . . . ?
B8 B7 C2 B3 39.2(3) . . . . ?
B12 B7 C2 B3 102.2(3) . . . . ?
B11 B7 C2 B3 140.2(3) . . . . ?
B3 B7 C2 B11 -140.2(3) . . . . ?
B8 B7 C2 B11 -101.0(3) . . . . ?
B12 B7 C2 B11 -38.0(3) . . . . ?
B8 B3 C2 B13 -167.0(3) . . . . ?
B4 B3 C2 B13 129.0(3) . . . . ?
B7 B3 C2 B13 -126.7(3) . . . . ?
C1 B3 C2 B13 92.3(3) . . . . ?
B8 B3 C2 C1 100.6(3) . . . . ?
B4 B3 C2 C1 36.6(2) . . . . ?
B7 B3 C2 C1 140.9(3) . . . . ?
B8 B3 C2 B6 60.7(3) . . . . ?
B4 B3 C2 B6 -3.3(3) . . . . ?
B7 B3 C2 B6 101.0(3) . . . . ?
C1 B3 C2 B6 -39.9(2) . . . . ?
B8 B3 C2 B7 -40.3(3) . . . . ?
B4 B3 C2 B7 -104.3(3) . . . . ?
C1 B3 C2 B7 -140.9(3) . . . . ?
B8 B3 C2 B11 -3.7(3) . . . . ?
B4 B3 C2 B11 -67.8(3) . . . . ?
B7 B3 C2 B11 36.5(3) . . . . ?
C1 B3 C2 B11 -104.4(3) . . . . ?
B10 B11 C2 B13 -136.4(4) . . . . ?
B6 B11 C2 B13 -96.8(4) . . . . ?
B12 B11 C2 B13 159.6(3) . . . . ?
B7 B11 C2 B13 120.8(4) . . . . ?
B10 B11 C2 C1 0.7(3) . . . . ?
B6 B11 C2 C1 40.3(2) . . . . ?
B12 B11 C2 C1 -63.3(3) . . . . ?
B7 B11 C2 C1 -102.1(3) . . . . ?
B10 B11 C2 B6 -39.6(3) . . . . ?
B12 B11 C2 B6 -103.6(3) . . . . ?
B7 B11 C2 B6 -142.5(3) . . . . ?
B10 B11 C2 B7 102.8(3) . . . . ?
B6 B11 C2 B7 142.5(3) . . . . ?
B12 B11 C2 B7 38.8(3) . . . . ?
B10 B11 C2 B3 66.9(3) . . . . ?
B6 B11 C2 B3 106.5(3) . . . . ?
B12 B11 C2 B3 2.9(3) . . . . ?
B7 B11 C2 B3 -35.9(3) . . . . ?
B13 N1 C11 C1 5.6(3) . . . . ?
C16 N1 C11 C1 -162.6(2) . . . . ?
B13 N1 C11 C12 -141.3(3) . . . . ?
C16 N1 C11 C12 50.5(4) . . . . ?
C2 C1 C11 N1 -3.6(3) . . . . ?
B4 C1 C11 N1 131.8(3) . . . . ?
B5 C1 C11 N1 -140.9(3) . . . . ?
B3 C1 C11 N1 62.4(3) . . . . ?
B6 C1 C11 N1 -67.9(3) . . . . ?
C2 C1 C11 C12 144.5(3) . . . . ?
B4 C1 C11 C12 -80.1(4) . . . . ?
B5 C1 C11 C12 7.2(5) . . . . ?
B3 C1 C11 C12 -149.5(3) . . . . ?
B6 C1 C11 C12 80.2(3) . . . . ?
N1 C11 C12 C15 -41.9(4) . . . . ?
C1 C11 C12 C15 175.4(3) . . . . ?
N1 C11 C12 C14 79.0(4) . . . . ?
C1 C11 C12 C14 -63.7(4) . . . . ?
N1 C11 C12 C13 -161.0(3) . . . . ?
C1 C11 C12 C13 56.3(4) . . . . ?
C11 N1 C16 C21 -120.7(3) . . . . ?
B13 N1 C16 C21 72.2(4) . . . . ?
C11 N1 C16 C17 59.5(3) . . . . ?
B13 N1 C16 C17 -107.7(3) . . . . ?
C21 C16 C17 C18 2.7(5) . . . . ?
N1 C16 C17 C18 -177.4(3) . . . . ?
C21 C16 C17 C25 -177.7(3) . . . . ?
N1 C16 C17 C25 2.1(5) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C25 C17 C18 C19 178.6(3) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C20 C21 C16 1.8(5) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
C17 C16 C21 C20 -2.7(4) . . . . ?
N1 C16 C21 C20 177.4(3) . . . . ?
C17 C16 C21 C22 179.0(3) . . . . ?
N1 C16 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C24 57.1(4) . . . . ?
C16 C21 C22 C24 -124.5(3) . . . . ?
C20 C21 C22 C23 -65.6(4) . . . . ?
C16 C21 C22 C23 112.8(3) . . . . ?
C18 C17 C25 C27 -64.0(4) . . . . ?
C16 C17 C25 C27 116.4(4) . . . . ?
C18 C17 C25 C26 58.8(5) . . . . ?
C16 C17 C25 C26 -120.7(4) . . . . ?
C29 N2 C28 N3 0.8(3) . . . . ?
C31 N2 C28 N3 -173.0(2) . . . . ?
C29 N2 C28 B13 178.6(3) . . . . ?
C31 N2 C28 B13 4.8(5) . . . . ?
C30 N3 C28 N2 -1.2(3) . . . . ?
C36 N3 C28 N2 179.3(2) . . . . ?
C30 N3 C28 B13 -179.2(3) . . . . ?
C36 N3 C28 B13 1.4(4) . . . . ?
N1 B13 C28 N2 66.3(4) . . . . ?
C2 B13 C28 N2 -114.7(4) . . . . ?
N1 B13 C28 N3 -116.3(3) . . . . ?
C2 B13 C28 N3 62.8(4) . . . . ?
C28 N2 C29 C30 0.0(4) . . . . ?
C31 N2 C29 C30 173.4(3) . . . . ?
C28 N2 C29 C34 178.7(3) . . . . ?
C31 N2 C29 C34 -7.9(5) . . . . ?
N2 C29 C30 N3 -0.8(4) . . . . ?
C34 C29 C30 N3 -179.4(3) . . . . ?
N2 C29 C30 C35 176.4(3) . . . . ?
C34 C29 C30 C35 -2.2(6) . . . . ?
C28 N3 C30 C29 1.3(4) . . . . ?
C36 N3 C30 C29 -179.2(3) . . . . ?
C28 N3 C30 C35 -176.0(3) . . . . ?
C36 N3 C30 C35 3.5(5) . . . . ?
C28 N2 C31 C32 -125.1(3) . . . . ?
C29 N2 C31 C32 62.2(4) . . . . ?
C28 N2 C31 C33 105.8(3) . . . . ?
C29 N2 C31 C33 -66.9(4) . . . . ?
C28 N3 C36 C37 109.4(3) . . . . ?
C30 N3 C36 C37 -70.0(4) . . . . ?
C28 N3 C36 C38 -122.8(3) . . . . ?
C30 N3 C36 C38 57.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.040
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.037 0.000 -0.024 653 101 ' '
2 -0.095 0.500 -0.049 653 101 ' '
3 0.368 0.228 0.096 13 0 ' '
4 0.368 0.272 0.596 13 0 ' '
5 0.631 0.728 0.404 13 0 ' '
6 0.631 0.772 0.904 13 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1404025'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H45.50 B11 N O4'
_chemical_formula_weight         537.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8557(2)
_cell_length_b                   17.2485(5)
_cell_length_c                   19.2849(5)
_cell_angle_alpha                97.064(2)
_cell_angle_beta                 93.413(2)
_cell_angle_gamma                102.491(2)
_cell_volume                     3163.89(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    86
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1146
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42970
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11399
_reflns_number_gt                6286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.1133P)²+1.7401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11399
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1' N 0.2500(3) 0.82173(14) 0.29695(13) 0.0384(6) Uani 1 1 d . . .
N1 N 0.2851(2) 0.28932(15) 0.17809(13) 0.0382(6) Uani 1 1 d . . .
O1 O 0.4426(2) 0.28417(13) 0.28543(11) 0.0507(6) Uani 1 1 d . . .
O1' O 0.4743(2) 0.92292(12) 0.32200(11) 0.0446(6) Uani 1 1 d . . .
O2' O 0.6993(3) 0.91978(18) 0.32108(19) 0.0935(10) Uani 1 1 d . . .
O2 O 0.3845(4) 0.1543(2) 0.29666(18) 0.1012(11) Uani 1 1 d . . .
O3 O 0.4752(2) 0.21499(12) 0.17023(11) 0.0454(6) Uani 1 1 d . . .
O3' O 0.4804(2) 0.78220(13) 0.32865(11) 0.0494(6) Uani 1 1 d . . .
O4' O 0.4983(3) 0.83800(18) 0.44084(14) 0.0809(9) Uani 1 1 d . . .
O4 O 0.6729(3) 0.2252(2) 0.2391(2) 0.1000(11) Uani 1 1 d . . .
C1 C 0.4196(3) 0.41043(17) 0.15355(16) 0.0375(7) Uani 1 1 d . . .
C1' C 0.2647(3) 0.80127(18) 0.17625(15) 0.0377(7) Uani 1 1 d . . .
C2' C 0.4268(3) 0.82134(18) 0.21087(16) 0.0388(7) Uani 1 1 d . . .
C2 C 0.5300(3) 0.36761(18) 0.19235(15) 0.0375(7) Uani 1 1 d . . .
C11' C 0.1747(3) 0.80820(17) 0.23728(15) 0.0381(7) Uani 1 1 d . . .
C11 C 0.2773(3) 0.35118(18) 0.14716(15) 0.0366(7) Uani 1 1 d . . .
C12' C 0.0195(3) 0.8078(2) 0.22323(17) 0.0478(8) Uani 1 1 d . . .
C12 C 0.1542(3) 0.3651(2) 0.10221(19) 0.0513(9) Uani 1 1 d . . .
C13' C -0.0522(4) 0.7459(2) 0.1608(2) 0.0656(11) Uani 1 1 d . . .
H13A H 0.0006 0.7529 0.1209 0.098 Uiso 1 1 calc R . .
H13B H -0.1446 0.7531 0.1499 0.098 Uiso 1 1 calc R . .
H13C H -0.0576 0.6929 0.1725 0.098 Uiso 1 1 calc R . .
C13 C 0.0104(4) 0.3120(3) 0.1099(2) 0.0683(11) Uani 1 1 d . . .
H13D H 0.0152 0.2566 0.1024 0.103 Uiso 1 1 calc R . .
H13E H -0.0573 0.3213 0.0759 0.103 Uiso 1 1 calc R . .
H13F H -0.0163 0.3249 0.1562 0.103 Uiso 1 1 calc R . .
C14' C 0.0173(4) 0.8921(2) 0.2058(2) 0.0632(10) Uani 1 1 d . . .
H14A H 0.0733 0.9032 0.1676 0.095 Uiso 1 1 calc R . .
H14B H 0.0541 0.9310 0.2462 0.095 Uiso 1 1 calc R . .
H14C H -0.0769 0.8947 0.1927 0.095 Uiso 1 1 calc R . .
C14 C 0.1411(4) 0.4529(2) 0.1154(3) 0.0838(14) Uani 1 1 d . . .
H14D H 0.2295 0.4878 0.1111 0.126 Uiso 1 1 calc R . .
H14E H 0.1136 0.4643 0.1618 0.126 Uiso 1 1 calc R . .
H14F H 0.0722 0.4615 0.0816 0.126 Uiso 1 1 calc R . .
C15' C -0.0720(4) 0.7925(3) 0.2853(2) 0.0678(11) Uani 1 1 d . . .
H15A H -0.0721 0.7402 0.2975 0.102 Uiso 1 1 calc R . .
H15B H -0.1658 0.7956 0.2716 0.102 Uiso 1 1 calc R . .
H15C H -0.0347 0.8323 0.3250 0.102 Uiso 1 1 calc R . .
C15 C 0.1860(4) 0.3464(3) 0.02492(19) 0.0667(11) Uani 1 1 d . . .
H15D H 0.2751 0.3788 0.0180 0.100 Uiso 1 1 calc R . .
H15E H 0.1149 0.3582 -0.0057 0.100 Uiso 1 1 calc R . .
H15F H 0.1876 0.2908 0.0147 0.100 Uiso 1 1 calc R . .
C16' C 0.1937(3) 0.8185(2) 0.36599(16) 0.0473(8) Uani 1 1 d . . .
C16 C 0.1672(3) 0.22519(19) 0.19024(17) 0.0436(8) Uani 1 1 d . . .
C17' C 0.1800(4) 0.8887(2) 0.40626(18) 0.0560(10) Uani 1 1 d . . .
C17 C 0.0991(4) 0.2381(2) 0.2509(2) 0.0567(9) Uani 1 1 d . . .
C18' C 0.1299(6) 0.8809(3) 0.4711(2) 0.0992(17) Uani 1 1 d . . .
H18A H 0.1192 0.9264 0.4995 0.119 Uiso 1 1 calc R . .
C18 C -0.0074(4) 0.1759(3) 0.2635(2) 0.0750(12) Uani 1 1 d . . .
H18B H -0.0557 0.1827 0.3029 0.090 Uiso 1 1 calc R . .
C19' C 0.0957(7) 0.8083(4) 0.4945(3) 0.131(3) Uani 1 1 d . . .
H19A H 0.0614 0.8049 0.5382 0.157 Uiso 1 1 calc R . .
C19 C -0.0433(4) 0.1049(3) 0.2197(3) 0.0818(14) Uani 1 1 d . . .
H19B H -0.1144 0.0639 0.2299 0.098 Uiso 1 1 calc R . .
C20' C 0.1115(6) 0.7403(3) 0.4540(2) 0.1021(18) Uani 1 1 d . . .
H20A H 0.0876 0.6913 0.4707 0.122 Uiso 1 1 calc R . .
C20 C 0.0249(4) 0.0941(2) 0.1610(2) 0.0668(11) Uani 1 1 d . . .
H20B H -0.0012 0.0454 0.1315 0.080 Uiso 1 1 calc R . .
C21' C 0.1626(4) 0.7431(2) 0.38839(19) 0.0632(10) Uani 1 1 d . . .
C21 C 0.1325(3) 0.1537(2) 0.14381(19) 0.0486(9) Uani 1 1 d . . .
C22' C 0.2156(4) 0.9718(2) 0.38596(19) 0.0583(10) Uani 1 1 d . . .
H22A H 0.2500 0.9682 0.3393 0.070 Uiso 1 1 calc R . .
C22 C 0.1337(4) 0.3145(3) 0.3029(2) 0.0748(12) Uani 1 1 d . . .
H22B H 0.2183 0.3490 0.2898 0.090 Uiso 1 1 calc R . .
C23' C 0.0911(5) 1.0116(3) 0.3836(3) 0.0990(17) Uani 1 1 d . . .
H23A H 0.0180 0.9792 0.3505 0.148 Uiso 1 1 calc R . .
H23B H 0.1196 1.0637 0.3695 0.148 Uiso 1 1 calc R . .
H23C H 0.0575 1.0168 0.4292 0.148 Uiso 1 1 calc R . .
C23 C 0.1640(7) 0.2971(4) 0.3775(3) 0.129(2) Uani 1 1 d . . .
H23D H 0.2377 0.2688 0.3784 0.193 Uiso 1 1 calc R . .
H23E H 0.0815 0.2649 0.3923 0.193 Uiso 1 1 calc R . .
H23F H 0.1918 0.3467 0.4087 0.193 Uiso 1 1 calc R . .
C24' C 0.3319(5) 1.0237(3) 0.4378(2) 0.0792(13) Uani 1 1 d . . .
H24A H 0.4111 0.9996 0.4383 0.119 Uiso 1 1 calc R . .
H24B H 0.2998 1.0282 0.4838 0.119 Uiso 1 1 calc R . .
H24C H 0.3583 1.0761 0.4240 0.119 Uiso 1 1 calc R . .
C24 C 0.0185(7) 0.3610(4) 0.3028(3) 0.127(2) Uani 1 1 d . . .
H24D H 0.0003 0.3734 0.2565 0.190 Uiso 1 1 calc R . .
H24E H 0.0475 0.4099 0.3349 0.190 Uiso 1 1 calc R . .
H24F H -0.0649 0.3290 0.3170 0.190 Uiso 1 1 calc R . .
C25' C 0.1804(6) 0.6665(3) 0.3473(2) 0.0925(15) Uani 1 1 d . . .
H25A H 0.2349 0.6815 0.3082 0.111 Uiso 1 1 calc R . .
C25 C 0.1999(4) 0.1365(2) 0.07686(19) 0.0543(9) Uani 1 1 d . . .
H25B H 0.2759 0.1827 0.0734 0.065 Uiso 1 1 calc R . .
C26' C 0.0503(9) 0.6117(4) 0.3170(4) 0.199(5) Uani 1 1 d . . .
H26A H -0.0034 0.6397 0.2901 0.298 Uiso 1 1 calc R . .
H26B H -0.0022 0.5916 0.3539 0.298 Uiso 1 1 calc R . .
H26C H 0.0709 0.5678 0.2870 0.298 Uiso 1 1 calc R . .
C26 C 0.0955(5) 0.1234(3) 0.0108(2) 0.0798(13) Uani 1 1 d . . .
H26D H 0.0561 0.1695 0.0097 0.120 Uiso 1 1 calc R . .
H26E H 0.0224 0.0769 0.0122 0.120 Uiso 1 1 calc R . .
H26F H 0.1435 0.1156 -0.0305 0.120 Uiso 1 1 calc R . .
C27' C 0.2615(8) 0.6203(4) 0.3896(5) 0.170(3) Uani 1 1 d . . .
H27A H 0.3498 0.6543 0.4083 0.256 Uiso 1 1 calc R . .
H27B H 0.2766 0.5746 0.3599 0.256 Uiso 1 1 calc R . .
H27C H 0.2094 0.6026 0.4275 0.256 Uiso 1 1 calc R . .
C27 C 0.2613(4) 0.0629(2) 0.0769(2) 0.0751(12) Uani 1 1 d . . .
H27D H 0.3267 0.0701 0.1174 0.113 Uiso 1 1 calc R . .
H27E H 0.3081 0.0555 0.0352 0.113 Uiso 1 1 calc R . .
H27F H 0.1877 0.0165 0.0782 0.113 Uiso 1 1 calc R . .
C28' C 0.6114(4) 0.9569(2) 0.33026(19) 0.0546(9) Uani 1 1 d . . .
C28 C 0.4450(5) 0.2234(3) 0.3202(2) 0.0784(13) Uani 1 1 d . . .
C29' C 0.6407(4) 1.0451(2) 0.3498(2) 0.0796(13) Uani 1 1 d . . .
H29A H 0.7397 1.0663 0.3556 0.119 Uiso 1 1 calc R . .
H29B H 0.6015 1.0577 0.3931 0.119 Uiso 1 1 calc R . .
H29C H 0.5999 1.0685 0.3135 0.119 Uiso 1 1 calc R . .
C29 C 0.5241(6) 0.2484(3) 0.3916(2) 0.0934(16) Uani 1 1 d . . .
H29D H 0.5235 0.2018 0.4143 0.140 Uiso 1 1 calc R . .
H29E H 0.4806 0.2845 0.4194 0.140 Uiso 1 1 calc R . .
H29F H 0.6187 0.2746 0.3866 0.140 Uiso 1 1 calc R . .
C30' C 0.5342(4) 0.7943(2) 0.3959(2) 0.0583(10) Uani 1 1 d . . .
C30 C 0.5920(5) 0.1916(3) 0.1872(2) 0.0703(11) Uani 1 1 d . . .
C31' C 0.6403(5) 0.7465(3) 0.4073(2) 0.0890(15) Uani 1 1 d . . .
H31A H 0.6756 0.7566 0.4558 0.133 Uiso 1 1 calc R . .
H31B H 0.7156 0.7616 0.3787 0.133 Uiso 1 1 calc R . .
H31C H 0.5982 0.6905 0.3946 0.133 Uiso 1 1 calc R . .
C31 C 0.6185(5) 0.1249(3) 0.1380(2) 0.0818(13) Uani 1 1 d . . .
H31D H 0.7035 0.1114 0.1540 0.123 Uiso 1 1 calc R . .
H31E H 0.6269 0.1408 0.0922 0.123 Uiso 1 1 calc R . .
H31F H 0.5424 0.0790 0.1358 0.123 Uiso 1 1 calc R . .
C32 C 0.1911(18) 0.4875(9) 0.5441(8) 0.346(8) Uiso 1 1 d . . .
H32A H 0.1555 0.4793 0.5885 0.519 Uiso 1 1 calc R . .
H32B H 0.1464 0.4432 0.5093 0.519 Uiso 1 1 calc R . .
H32C H 0.1727 0.5363 0.5308 0.519 Uiso 1 1 calc R . .
C33 C 0.3419(15) 0.4931(8) 0.5499(7) 0.268(6) Uiso 1 1 d . . .
H33A H 0.3820 0.5442 0.5784 0.322 Uiso 1 1 calc R . .
H33B H 0.3557 0.4524 0.5784 0.322 Uiso 1 1 calc R . .
C34 C 0.4294(12) 0.4875(9) 0.4963(9) 0.278(7) Uiso 1 1 d . . .
H34A H 0.4096 0.4313 0.4767 0.334 Uiso 1 1 calc R . .
H34B H 0.3971 0.5154 0.4602 0.334 Uiso 1 1 calc R . .
B3' B 0.3506(4) 0.7231(2) 0.1771(2) 0.0436(9) Uani 1 1 d . . .
H3' H 0.3244 0.6739 0.2087 0.052 Uiso 1 1 calc R . .
B3 B 0.5338(4) 0.3728(2) 0.10298(19) 0.0414(9) Uani 1 1 d . . .
H3 H 0.5036 0.3212 0.0612 0.050 Uiso 1 1 calc R . .
B4' B 0.2415(4) 0.7290(2) 0.10245(19) 0.0488(10) Uani 1 1 d . . .
H4' H 0.1444 0.6837 0.0856 0.059 Uiso 1 1 calc R . .
B4 B 0.4959(4) 0.4670(2) 0.0933(2) 0.0487(10) Uani 1 1 d . . .
H4 H 0.4405 0.4769 0.0451 0.058 Uiso 1 1 calc R . .
B5' B 0.2544(4) 0.8320(2) 0.09506(19) 0.0472(10) Uani 1 1 d . . .
H5' H 0.1652 0.8527 0.0731 0.057 Uiso 1 1 calc R . .
B5 B 0.4671(5) 0.5137(2) 0.1774(2) 0.0531(10) Uani 1 1 d . . .
H5 H 0.3938 0.5535 0.1835 0.064 Uiso 1 1 calc R . .
B6' B 0.3711(4) 0.8909(2) 0.1651(2) 0.0433(9) Uani 1 1 d . . .
H6' H 0.3587 0.9500 0.1890 0.052 Uiso 1 1 calc R . .
B6 B 0.4858(4) 0.4486(2) 0.2393(2) 0.0461(9) Uani 1 1 d . . .
H6 H 0.4243 0.4457 0.2850 0.055 Uiso 1 1 calc R . .
B7' B 0.5248(4) 0.7669(2) 0.1638(2) 0.0516(10) Uani 1 1 d . . .
H7' H 0.6132 0.7465 0.1870 0.062 Uiso 1 1 calc R . .
B7 B 0.6884(4) 0.3895(3) 0.1596(2) 0.0509(10) Uani 1 1 d . . .
H7 H 0.7592 0.3482 0.1546 0.061 Uiso 1 1 calc R . .
B8' B 0.4086(4) 0.7086(3) 0.0934(2) 0.0536(11) Uani 1 1 d . . .
H8' H 0.4214 0.6495 0.0699 0.064 Uiso 1 1 calc R . .
B8 B 0.6704(4) 0.4548(3) 0.0968(2) 0.0560(11) Uani 1 1 d . . .
H8 H 0.7308 0.4571 0.0506 0.067 Uiso 1 1 calc R . .
B9' B 0.3487(4) 0.7752(3) 0.0425(2) 0.0538(11) Uani 1 1 d . . .
H9' H 0.3222 0.7595 -0.0144 0.065 Uiso 1 1 calc R . .
B9 B 0.6294(5) 0.5419(3) 0.1417(2) 0.0612(12) Uani 1 1 d . . .
H9 H 0.6631 0.6011 0.1245 0.073 Uiso 1 1 calc R . .
B10' B 0.4285(4) 0.8751(3) 0.0813(2) 0.0547(11) Uani 1 1 d . . .
H10' H 0.4541 0.9245 0.0498 0.066 Uiso 1 1 calc R . .
B10 B 0.6232(5) 0.5302(2) 0.2320(2) 0.0591(11) Uani 1 1 d . . .
H10 H 0.6534 0.5818 0.2738 0.071 Uiso 1 1 calc R . .
B11' B 0.5367(4) 0.8689(3) 0.1558(2) 0.0518(10) Uani 1 1 d . . .
H11' H 0.6332 0.9143 0.1738 0.062 Uiso 1 1 calc R . .
B11 B 0.6605(4) 0.4361(2) 0.2424(2) 0.0545(11) Uani 1 1 d . . .
H11 H 0.7138 0.4253 0.2908 0.065 Uiso 1 1 calc R . .
B12' B 0.5237(5) 0.7982(3) 0.0800(2) 0.0583(11) Uani 1 1 d . . .
H12' H 0.6115 0.7975 0.0475 0.070 Uiso 1 1 calc R . .
B12 B 0.7491(4) 0.4939(3) 0.1825(2) 0.0612(12) Uani 1 1 d . . .
H12 H 0.8612 0.5219 0.1920 0.073 Uiso 1 1 calc R . .
B13' B 0.4234(4) 0.8392(2) 0.29459(19) 0.0410(9) Uani 1 1 d . . .
B13 B 0.4426(4) 0.2834(2) 0.21137(19) 0.0395(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1' C11' 1.299(4) . ?
N1' C16' 1.475(4) . ?
N1' B13' 1.674(4) . ?
N1 C11 1.299(4) . ?
N1 C16 1.473(4) . ?
N1 B13 1.673(4) . ?
O1 C28 1.315(5) . ?
O1 B13 1.427(4) . ?
O1' C28' 1.343(4) . ?
O1' B13' 1.443(4) . ?
O2' C28' 1.193(4) . ?
O2 C28 1.229(5) . ?
O3 C30 1.335(4) . ?
O3 B13 1.445(4) . ?
O3' C30' 1.345(4) . ?
O3' B13' 1.439(4) . ?
O4' C30' 1.198(4) . ?
O4 C30 1.241(5) . ?
C1 C11 1.534(4) . ?
C1 C2 1.636(4) . ?
C1 B3 1.712(4) . ?
C1 B4 1.713(5) . ?
C1 B6 1.735(5) . ?
C1 B5 1.737(5) . ?
C1' C11' 1.524(4) . ?
C1' C2' 1.642(4) . ?
C1' B6' 1.716(5) . ?
C1' B5' 1.718(5) . ?
C1' B4' 1.741(4) . ?
C1' B3' 1.742(5) . ?
C2' B13' 1.610(5) . ?
C2' B7' 1.710(5) . ?
C2' B11' 1.714(5) . ?
C2' B3' 1.726(5) . ?
C2' B6' 1.735(5) . ?
C2 B13 1.617(5) . ?
C2 B11 1.701(5) . ?
C2 B7 1.703(5) . ?
C2 B6 1.721(4) . ?
C2 B3 1.739(5) . ?
C11' C12' 1.536(4) . ?
C11 C12 1.528(4) . ?
C12' C13' 1.531(5) . ?
C12' C14' 1.536(5) . ?
C12' C15' 1.555(5) . ?
C12 C13 1.538(5) . ?
C12 C14 1.540(5) . ?
C12 C15 1.551(5) . ?
C16' C17' 1.393(5) . ?
C16' C21' 1.399(5) . ?
C16 C21 1.396(5) . ?
C16 C17 1.401(5) . ?
C17' C18' 1.383(5) . ?
C17' C22' 1.505(5) . ?
C17 C18 1.385(5) . ?
C17 C22 1.517(5) . ?
C18' C19' 1.364(7) . ?
C18 C19 1.363(6) . ?
C19' C20' 1.370(7) . ?
C19 C20 1.364(6) . ?
C20' C21' 1.391(6) . ?
C20 C21 1.396(5) . ?
C21' C25' 1.503(6) . ?
C21 C25 1.513(5) . ?
C22' C24' 1.521(5) . ?
C22' C23' 1.532(5) . ?
C22 C24 1.526(7) . ?
C22 C23 1.531(7) . ?
C25' C26' 1.460(8) . ?
C25' C27' 1.517(8) . ?
C25 C27 1.520(5) . ?
C25 C26 1.552(5) . ?
C28' C29' 1.483(5) . ?
C28 C29 1.507(6) . ?
C30' C31' 1.488(5) . ?
C30 C31 1.478(5) . ?
C32 C33 1.465(17) . ?
C33 C34 1.393(16) . ?
C34 C34 1.36(2) 2_666 ?
B3' B8' 1.750(5) . ?
B3' B7' 1.767(6) . ?
B3' B4' 1.771(5) . ?
B3 B8 1.750(5) . ?
B3 B7 1.769(5) . ?
B3 B4 1.773(5) . ?
B4' B9' 1.760(6) . ?
B4' B8' 1.771(6) . ?
B4' B5' 1.777(6) . ?
B4 B9 1.759(6) . ?
B4 B8 1.776(6) . ?
B4 B5 1.787(6) . ?
B5' B9' 1.763(5) . ?
B5' B10' 1.766(6) . ?
B5' B6' 1.775(5) . ?
B5 B10 1.761(6) . ?
B5 B6 1.764(6) . ?
B5 B9 1.773(6) . ?
B6' B10' 1.754(5) . ?
B6' B11' 1.768(6) . ?
B6 B10 1.756(6) . ?
B6 B11 1.779(6) . ?
B7' B11' 1.764(6) . ?
B7' B12' 1.765(6) . ?
B7' B8' 1.773(6) . ?
B7 B12 1.762(6) . ?
B7 B11 1.762(6) . ?
B7 B8 1.779(6) . ?
B8' B12' 1.766(6) . ?
B8' B9' 1.771(6) . ?
B8 B12 1.772(6) . ?
B8 B9 1.777(6) . ?
B9' B12' 1.772(6) . ?
B9' B10' 1.781(6) . ?
B9 B10 1.781(6) . ?
B9 B12 1.782(7) . ?
B10' B11' 1.767(6) . ?
B10' B12' 1.781(6) . ?
B10 B11 1.773(6) . ?
B10 B12 1.781(6) . ?
B11' B12' 1.764(6) . ?
B11 B12 1.765(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11' N1' C16' 124.8(3) . . ?
C11' N1' B13' 117.2(2) . . ?
C16' N1' B13' 117.9(2) . . ?
C11 N1 C16 126.3(2) . . ?
C11 N1 B13 117.6(2) . . ?
C16 N1 B13 116.0(2) . . ?
C28 O1 B13 126.8(3) . . ?
C28' O1' B13' 121.4(3) . . ?
C30 O3 B13 120.0(3) . . ?
C30' O3' B13' 124.9(3) . . ?
C11 C1 C2 106.0(2) . . ?
C11 C1 B3 111.2(2) . . ?
C2 C1 B3 62.54(19) . . ?
C11 C1 B4 129.4(3) . . ?
C2 C1 B4 111.7(2) . . ?
B3 C1 B4 62.4(2) . . ?
C11 C1 B6 114.1(2) . . ?
C2 C1 B6 61.30(19) . . ?
B3 C1 B6 114.6(2) . . ?
B4 C1 B6 113.1(3) . . ?
C11 C1 B5 131.4(3) . . ?
C2 C1 B5 110.2(2) . . ?
B3 C1 B5 113.8(3) . . ?
B4 C1 B5 62.4(2) . . ?
B6 C1 B5 61.1(2) . . ?
C11' C1' C2' 106.3(2) . . ?
C11' C1' B6' 113.3(2) . . ?
C2' C1' B6' 62.18(19) . . ?
C11' C1' B5' 130.9(3) . . ?
C2' C1' B5' 111.3(2) . . ?
B6' C1' B5' 62.3(2) . . ?
C11' C1' B4' 130.2(3) . . ?
C2' C1' B4' 110.3(2) . . ?
B6' C1' B4' 113.2(3) . . ?
B5' C1' B4' 61.8(2) . . ?
C11' C1' B3' 113.0(3) . . ?
C2' C1' B3' 61.27(18) . . ?
B6' C1' B3' 113.8(2) . . ?
B5' C1' B3' 112.2(2) . . ?
B4' C1' B3' 61.1(2) . . ?
B13' C2' C1' 107.2(2) . . ?
B13' C2' B7' 129.0(3) . . ?
C1' C2' B7' 111.5(2) . . ?
B13' C2' B11' 130.5(3) . . ?
C1' C2' B11' 110.3(2) . . ?
B7' C2' B11' 62.0(2) . . ?
B13' C2' B3' 112.9(3) . . ?
C1' C2' B3' 62.21(19) . . ?
B7' C2' B3' 61.9(2) . . ?
B11' C2' B3' 112.7(3) . . ?
B13' C2' B6' 114.2(2) . . ?
C1' C2' B6' 61.01(19) . . ?
B7' C2' B6' 113.1(3) . . ?
B11' C2' B6' 61.7(2) . . ?
B3' C2' B6' 113.6(2) . . ?
B13 C2 C1 107.5(2) . . ?
B13 C2 B11 128.3(3) . . ?
C1 C2 B11 111.8(2) . . ?
B13 C2 B7 129.7(3) . . ?
C1 C2 B7 110.8(2) . . ?
B11 C2 B7 62.4(2) . . ?
B13 C2 B6 112.1(3) . . ?
C1 C2 B6 62.19(19) . . ?
B11 C2 B6 62.7(2) . . ?
B7 C2 B6 114.1(3) . . ?
B13 C2 B3 114.5(2) . . ?
C1 C2 B3 60.87(19) . . ?
B11 C2 B3 113.4(3) . . ?
B7 C2 B3 61.9(2) . . ?
B6 C2 B3 113.9(2) . . ?
N1' C11' C1' 111.0(3) . . ?
N1' C11' C12' 128.6(3) . . ?
C1' C11' C12' 120.1(3) . . ?
N1 C11 C12 128.5(3) . . ?
N1 C11 C1 110.9(3) . . ?
C12 C11 C1 120.3(3) . . ?
C13' C12' C11' 112.6(3) . . ?
C13' C12' C14' 108.8(3) . . ?
C11' C12' C14' 105.0(3) . . ?
C13' C12' C15' 106.3(3) . . ?
C11' C12' C15' 116.2(3) . . ?
C14' C12' C15' 107.6(3) . . ?
C11 C12 C13 116.3(3) . . ?
C11 C12 C14 111.7(3) . . ?
C13 C12 C14 107.3(3) . . ?
C11 C12 C15 106.0(3) . . ?
C13 C12 C15 107.0(3) . . ?
C14 C12 C15 108.3(3) . . ?
C17' C16' C21' 123.7(3) . . ?
C17' C16' N1' 120.1(3) . . ?
C21' C16' N1' 116.2(3) . . ?
C21 C16 C17 123.0(3) . . ?
C21 C16 N1 119.6(3) . . ?
C17 C16 N1 117.3(3) . . ?
C18' C17' C16' 116.4(4) . . ?
C18' C17' C22' 117.4(4) . . ?
C16' C17' C22' 126.1(3) . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 C22 118.4(4) . . ?
C16 C17 C22 124.8(3) . . ?
C19' C18' C17' 121.9(5) . . ?
C19 C18 C17 121.9(4) . . ?
C18' C19' C20' 120.3(4) . . ?
C18 C19 C20 120.0(4) . . ?
C19' C20' C21' 121.5(5) . . ?
C19 C20 C21 122.0(4) . . ?
C20' C21' C16' 116.2(4) . . ?
C20' C21' C25' 118.8(4) . . ?
C16' C21' C25' 125.1(3) . . ?
C20 C21 C16 116.3(3) . . ?
C20 C21 C25 118.0(3) . . ?
C16 C21 C25 125.7(3) . . ?
C17' C22' C24' 109.0(3) . . ?
C17' C22' C23' 113.3(4) . . ?
C24' C22' C23' 109.4(3) . . ?
C17 C22 C24 112.9(4) . . ?
C17 C22 C23 111.3(4) . . ?
C24 C22 C23 108.8(4) . . ?
C26' C25' C21' 114.7(5) . . ?
C26' C25' C27' 107.8(5) . . ?
C21' C25' C27' 112.9(5) . . ?
C21 C25 C27 111.5(3) . . ?
C21 C25 C26 112.1(3) . . ?
C27 C25 C26 108.3(3) . . ?
O2' C28' O1' 123.2(3) . . ?
O2' C28' C29' 124.0(4) . . ?
O1' C28' C29' 112.8(3) . . ?
O2 C28 O1 122.4(4) . . ?
O2 C28 C29 124.5(4) . . ?
O1 C28 C29 113.0(4) . . ?
O4' C30' O3' 123.2(3) . . ?
O4' C30' C31' 124.8(4) . . ?
O3' C30' C31' 112.0(3) . . ?
O4 C30 O3 122.1(4) . . ?
O4 C30 C31 123.2(4) . . ?
O3 C30 C31 114.7(4) . . ?
C34 C33 C32 128.5(14) . . ?
C34 C34 C33 125.4(19) 2_666 . ?
C2' B3' C1' 56.52(18) . . ?
C2' B3' B8' 105.5(3) . . ?
C1' B3' B8' 105.6(3) . . ?
C2' B3' B7' 58.6(2) . . ?
C1' B3' B7' 104.3(3) . . ?
B8' B3' B7' 60.6(2) . . ?
C2' B3' B4' 105.1(3) . . ?
C1' B3' B4' 59.43(19) . . ?
B8' B3' B4' 60.4(2) . . ?
B7' B3' B4' 108.5(3) . . ?
C1 B3 C2 56.59(18) . . ?
C1 B3 B8 105.6(3) . . ?
C2 B3 B8 105.0(3) . . ?
C1 B3 B7 104.2(3) . . ?
C2 B3 B7 58.1(2) . . ?
B8 B3 B7 60.7(2) . . ?
C1 B3 B4 58.8(2) . . ?
C2 B3 B4 104.2(2) . . ?
B8 B3 B4 60.5(2) . . ?
B7 B3 B4 108.4(3) . . ?
C1' B4' B9' 104.6(3) . . ?
C1' B4' B8' 104.7(3) . . ?
B9' B4' B8' 60.2(2) . . ?
C1' B4' B3' 59.44(19) . . ?
B9' B4' B3' 107.6(3) . . ?
B8' B4' B3' 59.2(2) . . ?
C1' B4' B5' 58.4(2) . . ?
B9' B4' B5' 59.8(2) . . ?
B8' B4' B5' 107.9(3) . . ?
B3' B4' B5' 108.1(3) . . ?
C1 B4 B9 105.4(3) . . ?
C1 B4 B3 58.80(19) . . ?
B9 B4 B3 107.8(3) . . ?
C1 B4 B8 104.5(3) . . ?
B9 B4 B8 60.4(2) . . ?
B3 B4 B8 59.1(2) . . ?
C1 B4 B5 59.5(2) . . ?
B9 B4 B5 60.0(2) . . ?
B3 B4 B5 108.5(3) . . ?
B8 B4 B5 108.2(3) . . ?
C1' B5' B9' 105.4(3) . . ?
C1' B5' B10' 104.8(3) . . ?
B9' B5' B10' 60.6(2) . . ?
C1' B5' B6' 58.83(19) . . ?
B9' B5' B6' 108.1(3) . . ?
B10' B5' B6' 59.4(2) . . ?
C1' B5' B4' 59.8(2) . . ?
B9' B5' B4' 59.6(2) . . ?
B10' B5' B4' 108.3(3) . . ?
B6' B5' B4' 108.7(3) . . ?
C1 B5 B10 104.6(3) . . ?
C1 B5 B6 59.4(2) . . ?
B10 B5 B6 59.7(2) . . ?
C1 B5 B9 103.7(3) . . ?
B10 B5 B9 60.5(3) . . ?
B6 B5 B9 108.2(3) . . ?
C1 B5 B4 58.1(2) . . ?
B10 B5 B4 107.7(3) . . ?
B6 B5 B4 108.2(3) . . ?
B9 B5 B4 59.2(2) . . ?
C1' B6' C2' 56.81(18) . . ?
C1' B6' B10' 105.4(3) . . ?
C2' B6' B10' 105.2(3) . . ?
C1' B6' B11' 104.5(3) . . ?
C2' B6' B11' 58.6(2) . . ?
B10' B6' B11' 60.2(2) . . ?
C1' B6' B5' 58.9(2) . . ?
C2' B6' B5' 104.4(3) . . ?
B10' B6' B5' 60.0(2) . . ?
B11' B6' B5' 107.6(3) . . ?
C2 B6 C1 56.51(18) . . ?
C2 B6 B10 104.7(3) . . ?
C1 B6 B10 104.9(3) . . ?
C2 B6 B5 105.1(3) . . ?
C1 B6 B5 59.5(2) . . ?
B10 B6 B5 60.0(2) . . ?
C2 B6 B11 58.1(2) . . ?
C1 B6 B11 103.7(3) . . ?
B10 B6 B11 60.2(2) . . ?
B5 B6 B11 108.1(3) . . ?
C2' B7' B11' 59.1(2) . . ?
C2' B7' B12' 105.4(3) . . ?
B11' B7' B12' 60.0(2) . . ?
C2' B7' B3' 59.50(19) . . ?
B11' B7' B3' 108.4(3) . . ?
B12' B7' B3' 107.5(3) . . ?
C2' B7' B8' 105.2(3) . . ?
B11' B7' B8' 107.9(3) . . ?
B12' B7' B8' 59.9(2) . . ?
B3' B7' B8' 59.2(2) . . ?
C2 B7 B12 105.0(3) . . ?
C2 B7 B11 58.8(2) . . ?
B12 B7 B11 60.1(2) . . ?
C2 B7 B3 60.07(19) . . ?
B12 B7 B3 107.7(3) . . ?
B11 B7 B3 109.0(3) . . ?
C2 B7 B8 105.3(3) . . ?
B12 B7 B8 60.0(2) . . ?
B11 B7 B8 108.3(3) . . ?
B3 B7 B8 59.1(2) . . ?
B3' B8' B12' 108.2(3) . . ?
B3' B8' B9' 108.1(3) . . ?
B12' B8' B9' 60.1(2) . . ?
B3' B8' B4' 60.4(2) . . ?
B12' B8' B4' 107.9(3) . . ?
B9' B8' B4' 59.6(2) . . ?
B3' B8' B7' 60.2(2) . . ?
B12' B8' B7' 59.8(2) . . ?
B9' B8' B7' 107.9(3) . . ?
B4' B8' B7' 108.3(3) . . ?
B3 B8 B12 108.1(3) . . ?
B3 B8 B4 60.4(2) . . ?
B12 B8 B4 107.6(3) . . ?
B3 B8 B9 108.0(3) . . ?
B12 B8 B9 60.3(3) . . ?
B4 B8 B9 59.4(2) . . ?
B3 B8 B7 60.2(2) . . ?
B12 B8 B7 59.5(2) . . ?
B4 B8 B7 107.8(3) . . ?
B9 B8 B7 107.6(3) . . ?
B4' B9' B5' 60.6(2) . . ?
B4' B9' B8' 60.2(2) . . ?
B5' B9' B8' 108.5(3) . . ?
B4' B9' B12' 108.2(3) . . ?
B5' B9' B12' 108.0(3) . . ?
B8' B9' B12' 59.8(2) . . ?
B4' B9' B10' 108.4(3) . . ?
B5' B9' B10' 59.8(2) . . ?
B8' B9' B10' 108.1(3) . . ?
B12' B9' B10' 60.2(2) . . ?
B4 B9 B5 60.8(2) . . ?
B4 B9 B8 60.3(2) . . ?
B5 B9 B8 108.7(3) . . ?
B4 B9 B10 108.1(3) . . ?
B5 B9 B10 59.4(2) . . ?
B8 B9 B10 108.0(3) . . ?
B4 B9 B12 107.9(3) . . ?
B5 B9 B12 107.7(3) . . ?
B8 B9 B12 59.7(2) . . ?
B10 B9 B12 60.0(3) . . ?
B6' B10' B5' 60.6(2) . . ?
B6' B10' B11' 60.3(2) . . ?
B5' B10' B11' 108.1(3) . . ?
B6' B10' B9' 108.3(3) . . ?
B5' B10' B9' 59.6(2) . . ?
B11' B10' B9' 107.4(3) . . ?
B6' B10' B12' 108.2(3) . . ?
B5' B10' B12' 107.5(3) . . ?
B11' B10' B12' 59.6(2) . . ?
B9' B10' B12' 59.7(2) . . ?
B6 B10 B5 60.2(2) . . ?
B6 B10 B11 60.6(2) . . ?
B5 B10 B11 108.6(3) . . ?
B6 B10 B9 108.2(3) . . ?
B5 B10 B9 60.1(2) . . ?
B11 B10 B9 107.8(3) . . ?
B6 B10 B12 108.2(3) . . ?
B5 B10 B12 108.3(3) . . ?
B11 B10 B12 59.6(3) . . ?
B9 B10 B12 60.0(3) . . ?
C2' B11' B7' 58.9(2) . . ?
C2' B11' B12' 105.2(3) . . ?
B7' B11' B12' 60.0(2) . . ?
C2' B11' B10' 105.5(3) . . ?
B7' B11' B10' 108.7(3) . . ?
B12' B11' B10' 60.6(2) . . ?
C2' B11' B6' 59.7(2) . . ?
B7' B11' B6' 109.0(3) . . ?
B12' B11' B6' 108.3(3) . . ?
B10' B11' B6' 59.5(2) . . ?
C2 B11 B7 58.9(2) . . ?
C2 B11 B12 104.9(3) . . ?
B7 B11 B12 59.9(2) . . ?
C2 B11 B10 104.7(3) . . ?
B7 B11 B10 108.3(3) . . ?
B12 B11 B10 60.5(3) . . ?
C2 B11 B6 59.2(2) . . ?
B7 B11 B6 108.4(3) . . ?
B12 B11 B6 107.9(3) . . ?
B10 B11 B6 59.2(2) . . ?
B11' B12' B7' 60.0(2) . . ?
B11' B12' B8' 108.2(3) . . ?
B7' B12' B8' 60.3(2) . . ?
B11' B12' B9' 107.9(3) . . ?
B7' B12' B9' 108.2(3) . . ?
B8' B12' B9' 60.1(2) . . ?
B11' B12' B10' 59.8(2) . . ?
B7' B12' B10' 108.0(3) . . ?
B8' B12' B10' 108.3(3) . . ?
B9' B12' B10' 60.2(2) . . ?
B7 B12 B11 59.9(2) . . ?
B7 B12 B8 60.4(2) . . ?
B11 B12 B8 108.5(3) . . ?
B7 B12 B10 107.9(3) . . ?
B11 B12 B10 60.0(2) . . ?
B8 B12 B10 108.2(3) . . ?
B7 B12 B9 108.2(3) . . ?
B11 B12 B9 108.1(3) . . ?
B8 B12 B9 60.0(3) . . ?
B10 B12 B9 60.0(3) . . ?
O3' B13' O1' 117.2(3) . . ?
O3' B13' C2' 110.5(3) . . ?
O1' B13' C2' 112.9(3) . . ?
O3' B13' N1' 111.1(3) . . ?
O1' B13' N1' 105.3(2) . . ?
C2' B13' N1' 97.9(2) . . ?
O1 B13 O3 118.0(3) . . ?
O1 B13 C2 111.2(3) . . ?
O3 B13 C2 112.4(3) . . ?
O1 B13 N1 109.5(2) . . ?
O3 B13 N1 105.8(2) . . ?
C2 B13 N1 97.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.048
#===END

