# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_180324A
_database_code_depnum_ccdc_archive 'CCDC 1878321'
_audit_update_record             
;
2018-11-11 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 B N2 O6'
_chemical_formula_weight         518.40

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.0337(16)
_cell_length_b                   12.9982(13)
_cell_length_c                   14.0060(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.941(3)
_cell_angle_gamma                90
_cell_volume                     2875.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5158
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18836
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6545
_reflns_number_gt                4121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.6780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6545
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1961
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.89857(17) 0.66158(19) 0.2015(2) 0.0489(6) Uani 1 1 d . . . . .
C1 C 0.66025(13) 1.08203(14) -0.00759(14) 0.0362(4) Uani 1 1 d . . . . .
C2 C 0.67792(16) 1.17244(16) -0.05257(18) 0.0517(6) Uani 1 1 d . . . . .
H24 H 0.6487 1.2330 -0.0455 0.062 Uiso 1 1 calc R U . . .
C3 C 0.74046(19) 1.1687(2) -0.1080(2) 0.0696(8) Uani 1 1 d . . . . .
H25 H 0.7543 1.2285 -0.1383 0.084 Uiso 1 1 calc R U . . .
C4 C 0.78399(18) 1.0784(2) -0.1204(2) 0.0646(7) Uani 1 1 d . . . . .
H26 H 0.8249 1.0784 -0.1600 0.078 Uiso 1 1 calc R U . . .
C5 C 0.76699(15) 0.98904(17) -0.07440(17) 0.0479(5) Uani 1 1 d . . . . .
H27 H 0.7963 0.9288 -0.0823 0.057 Uiso 1 1 calc R U . . .
C6 C 0.70510(13) 0.99076(14) -0.01594(14) 0.0362(4) Uani 1 1 d . . . . .
C7 C 0.67232(13) 0.91321(14) 0.04124(14) 0.0350(4) Uani 1 1 d . . . . .
C8 C 0.61063(13) 0.95673(14) 0.08085(14) 0.0365(4) Uani 1 1 d . . . . .
H23 H 0.5788 0.9233 0.1210 0.044 Uiso 1 1 calc R U . . .
C9 C 0.54461(13) 1.13010(15) 0.08096(15) 0.0384(5) Uani 1 1 d . . . . .
C10 C 0.44810(16) 1.1564(2) 0.18798(19) 0.0590(7) Uani 1 1 d . . . . .
H19 H 0.4101 1.1155 0.2194 0.071 Uiso 1 1 calc R U . . .
H20 H 0.4141 1.1955 0.1364 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4964(2) 1.2286(3) 0.2597(2) 0.0864(10) Uani 1 1 d . . . . .
H21 H 0.5313 1.1899 0.3098 0.130 Uiso 1 1 calc R U . . .
H1 H 0.4575 1.2702 0.2879 0.130 Uiso 1 1 calc R U . . .
H22 H 0.5314 1.2720 0.2277 0.130 Uiso 1 1 calc R U . . .
C12 C 0.70528(13) 0.80539(13) 0.05313(15) 0.0359(4) Uani 1 1 d . . . . .
H13 H 0.7197 0.7839 -0.0091 0.043 Uiso 1 1 calc R U . . .
C13 C 0.78471(13) 0.78983(14) 0.13139(15) 0.0379(5) Uani 1 1 d . . . . .
H7 H 0.8280 0.8396 0.1203 0.046 Uiso 1 1 calc R U . . .
C14 C 0.81887(13) 0.68076(14) 0.12115(17) 0.0426(5) Uani 1 1 d . . . . .
H6 H 0.8397 0.6801 0.0594 0.051 Uiso 1 1 calc R U . . .
C15 C 0.74815(14) 0.60140(14) 0.11077(16) 0.0416(5) Uani 1 1 d . . . . .
C16 C 0.66367(13) 0.63126(14) 0.08750(15) 0.0395(5) Uani 1 1 d . . . . .
C17 C 0.59936(15) 0.55763(17) 0.07911(17) 0.0508(6) Uani 1 1 d . . . . .
H16 H 0.5430 0.5781 0.0641 0.061 Uiso 1 1 calc R U . . .
C18 C 0.61905(18) 0.45441(17) 0.09299(19) 0.0612(7) Uani 1 1 d . . . . .
H17 H 0.5760 0.4058 0.0885 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7019(2) 0.42393(17) 0.1133(2) 0.0717(9) Uani 1 1 d . . . . .
H15 H 0.7153 0.3545 0.1216 0.086 Uiso 1 1 calc R U . . .
C20 C 0.76523(17) 0.49641(16) 0.1215(2) 0.0609(7) Uani 1 1 d . . . . .
H14 H 0.8213 0.4747 0.1346 0.073 Uiso 1 1 calc R U . . .
C21 C 1.01289(19) 0.5847(2) 0.2922(3) 0.0889(11) Uani 1 1 d . . . . .
C22 C 1.0172(2) 0.6992(2) 0.3103(3) 0.0910(12) Uani 1 1 d . . . . .
C23 C 0.9833(4) 0.7197(5) 0.4079(4) 0.159(2) Uani 1 1 d . . . . .
H30 H 0.9693 0.7912 0.4119 0.238 Uiso 1 1 calc R U . . .
H29 H 1.0262 0.7016 0.4619 0.238 Uiso 1 1 calc R U . . .
H3 H 0.9337 0.6787 0.4092 0.238 Uiso 1 1 calc R U . . .
C24 C 1.0306(3) 0.5109(3) 0.3710(4) 0.140(2) Uani 1 1 d . . . . .
H5 H 0.9939 0.5237 0.4170 0.209 Uiso 1 1 calc R U . . .
H4 H 1.0885 0.5178 0.4024 0.209 Uiso 1 1 calc R U . . .
H2 H 1.0212 0.4425 0.3457 0.209 Uiso 1 1 calc R U . . .
C25 C 1.0975(3) 0.7535(4) 0.3105(5) 0.172(3) Uani 1 1 d . . . . .
H25A H 1.1136 0.7477 0.2478 0.258 Uiso 1 1 calc R U . . .
H25B H 1.1407 0.7236 0.3585 0.258 Uiso 1 1 calc R U . . .
H25C H 1.0908 0.8248 0.3255 0.258 Uiso 1 1 calc R U . . .
C26 C 1.0713(3) 0.5529(6) 0.2190(6) 0.194(3) Uani 1 1 d . . . . .
H26A H 1.1286 0.5467 0.2525 0.291 Uiso 1 1 calc R U . . .
H26B H 1.0685 0.6043 0.1693 0.291 Uiso 1 1 calc R U . . .
H26C H 1.0527 0.4881 0.1900 0.291 Uiso 1 1 calc R U . . .
C27 C 0.76607(13) 0.80542(15) 0.23295(16) 0.0411(5) Uani 1 1 d . . . . .
C28 C 0.7268(2) 0.9254(2) 0.34444(19) 0.0767(9) Uani 1 1 d . . . . .
H28A H 0.6871 0.8749 0.3610 0.092 Uiso 1 1 calc R U . . .
H28B H 0.7777 0.9226 0.3933 0.092 Uiso 1 1 calc R U . . .
C29 C 0.6900(3) 1.0267(3) 0.3425(3) 0.1210(16) Uani 1 1 d . . . . .
H29A H 0.7241 1.0742 0.3134 0.181 Uiso 1 1 calc R U . . .
H29B H 0.6876 1.0484 0.4075 0.181 Uiso 1 1 calc R U . . .
H29C H 0.6338 1.0251 0.3053 0.181 Uiso 1 1 calc R U . . .
N1 N 0.60109(10) 1.06046(12) 0.05273(12) 0.0366(4) Uani 1 1 d . . . . .
N2 N 0.64099(11) 0.73530(12) 0.07588(14) 0.0416(4) Uani 1 1 d . . . . .
H2B H 0.5893 0.7464 0.0405 0.062 Uiso 1 1 d R U . . .
O1 O 0.50481(10) 1.08873(12) 0.14707(11) 0.0497(4) Uani 1 1 d . . . . .
O2 O 0.53415(10) 1.21554(11) 0.04789(12) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.76841(14) 0.73863(13) 0.29225(13) 0.0727(6) Uani 1 1 d . . . . .
O4 O 0.74747(12) 0.90207(11) 0.25009(11) 0.0569(5) Uani 1 1 d . . . . .
O5 O 0.92734(11) 0.56999(13) 0.23996(16) 0.0737(6) Uani 1 1 d . . . . .
O6 O 0.95247(12) 0.73970(13) 0.23339(17) 0.0779(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O5 1.354(3) . ?
B1 O6 1.358(3) . ?
B1 C14 1.571(4) . ?
C1 C2 1.386(3) . ?
C1 C6 1.403(3) . ?
C1 N1 1.403(3) . ?
C2 C3 1.370(4) . ?
C2 H24 0.9300 . ?
C3 C4 1.391(4) . ?
C3 H25 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H26 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H27 0.9300 . ?
C6 C7 1.442(3) . ?
C7 C8 1.340(3) . ?
C7 C12 1.497(2) . ?
C8 N1 1.406(2) . ?
C8 H23 0.9300 . ?
C9 O2 1.204(2) . ?
C9 O1 1.326(3) . ?
C9 N1 1.385(2) . ?
C10 O1 1.452(3) . ?
C10 C11 1.489(4) . ?
C10 H19 0.9700 . ?
C10 H20 0.9700 . ?
C11 H21 0.9600 . ?
C11 H1 0.9600 . ?
C11 H22 0.9600 . ?
C12 N2 1.452(3) . ?
C12 C13 1.543(3) . ?
C12 H13 0.9800 . ?
C13 C27 1.517(3) . ?
C13 C14 1.535(3) . ?
C13 H7 0.9800 . ?
C14 C15 1.521(3) . ?
C14 H6 0.9800 . ?
C15 C16 1.393(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.397(3) . ?
C16 N2 1.402(2) . ?
C17 C18 1.384(3) . ?
C17 H16 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H17 0.9300 . ?
C19 C20 1.376(4) . ?
C19 H15 0.9300 . ?
C20 H14 0.9300 . ?
C21 O5 1.452(3) . ?
C21 C24 1.453(5) . ?
C21 C22 1.509(4) . ?
C21 C26 1.559(7) . ?
C22 O6 1.459(4) . ?
C22 C25 1.469(5) . ?
C22 C23 1.579(7) . ?
C23 H30 0.9600 . ?
C23 H29 0.9600 . ?
C23 H3 0.9600 . ?
C24 H5 0.9600 . ?
C24 H4 0.9600 . ?
C24 H2 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O3 1.197(3) . ?
C27 O4 1.323(2) . ?
C28 C29 1.442(4) . ?
C28 O4 1.449(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N2 H2B 0.9001 . ?

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
O5 B1 O6 111.9(2) . . ?
O5 B1 C14 127.1(2) . . ?
O6 B1 C14 120.6(2) . . ?
C2 C1 C6 122.11(19) . . ?
C2 C1 N1 130.98(18) . . ?
C6 C1 N1 106.91(16) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H24 121.5 . . ?
C1 C2 H24 121.5 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H25 118.9 . . ?
C4 C3 H25 118.9 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H26 119.7 . . ?
C3 C4 H26 119.7 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H27 120.7 . . ?
C6 C5 H27 120.7 . . ?
C5 C6 C1 119.38(18) . . ?
C5 C6 C7 132.93(18) . . ?
C1 C6 C7 107.68(17) . . ?
C8 C7 C6 107.50(16) . . ?
C8 C7 C12 128.38(18) . . ?
C6 C7 C12 124.10(18) . . ?
C7 C8 N1 109.96(17) . . ?
C7 C8 H23 125.0 . . ?
N1 C8 H23 125.0 . . ?
O2 C9 O1 126.24(19) . . ?
O2 C9 N1 123.2(2) . . ?
O1 C9 N1 110.57(16) . . ?
O1 C10 C11 111.1(2) . . ?
O1 C10 H19 109.4 . . ?
C11 C10 H19 109.4 . . ?
O1 C10 H20 109.4 . . ?
C11 C10 H20 109.4 . . ?
H19 C10 H20 108.0 . . ?
C10 C11 H21 109.5 . . ?
C10 C11 H1 109.5 . . ?
H21 C11 H1 109.5 . . ?
C10 C11 H22 109.5 . . ?
H21 C11 H22 109.5 . . ?
H1 C11 H22 109.5 . . ?
N2 C12 C7 111.20(16) . . ?
N2 C12 C13 106.98(15) . . ?
C7 C12 C13 115.71(16) . . ?
N2 C12 H13 107.5 . . ?
C7 C12 H13 107.5 . . ?
C13 C12 H13 107.5 . . ?
C27 C13 C14 110.01(16) . . ?
C27 C13 C12 112.12(16) . . ?
C14 C13 C12 108.57(16) . . ?
C27 C13 H7 108.7 . . ?
C14 C13 H7 108.7 . . ?
C12 C13 H7 108.7 . . ?
C15 C14 C13 111.29(17) . . ?
C15 C14 B1 117.49(18) . . ?
C13 C14 B1 109.81(18) . . ?
C15 C14 H6 105.8 . . ?
C13 C14 H6 105.8 . . ?
B1 C14 H6 105.8 . . ?
C16 C15 C20 117.6(2) . . ?
C16 C15 C14 120.81(17) . . ?
C20 C15 C14 121.6(2) . . ?
C15 C16 C17 120.18(19) . . ?
C15 C16 N2 121.22(18) . . ?
C17 C16 N2 118.55(19) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H16 119.8 . . ?
C16 C17 H16 119.8 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H17 120.0 . . ?
C17 C18 H17 120.0 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H15 120.2 . . ?
C20 C19 H15 120.2 . . ?
C19 C20 C15 122.2(2) . . ?
C19 C20 H14 118.9 . . ?
C15 C20 H14 118.9 . . ?
O5 C21 C24 109.9(3) . . ?
O5 C21 C22 103.1(2) . . ?
C24 C21 C22 121.8(4) . . ?
O5 C21 C26 104.8(3) . . ?
C24 C21 C26 105.3(4) . . ?
C22 C21 C26 110.9(4) . . ?
O6 C22 C25 109.9(3) . . ?
O6 C22 C21 103.1(2) . . ?
C25 C22 C21 119.3(4) . . ?
O6 C22 C23 105.7(3) . . ?
C25 C22 C23 110.5(4) . . ?
C21 C22 C23 107.4(4) . . ?
C22 C23 H30 109.5 . . ?
C22 C23 H29 109.5 . . ?
H30 C23 H29 109.5 . . ?
C22 C23 H3 109.5 . . ?
H30 C23 H3 109.5 . . ?
H29 C23 H3 109.5 . . ?
C21 C24 H5 109.5 . . ?
C21 C24 H4 109.5 . . ?
H5 C24 H4 109.5 . . ?
C21 C24 H2 109.5 . . ?
H5 C24 H2 109.5 . . ?
H4 C24 H2 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 O4 122.9(2) . . ?
O3 C27 C13 124.47(19) . . ?
O4 C27 C13 112.59(17) . . ?
C29 C28 O4 109.3(2) . . ?
C29 C28 H28A 109.8 . . ?
O4 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
O4 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 N1 C1 125.76(16) . . ?
C9 N1 C8 126.28(17) . . ?
C1 N1 C8 107.95(15) . . ?
C16 N2 C12 116.79(16) . . ?
C16 N2 H2B 114.5 . . ?
C12 N2 H2B 113.5 . . ?
C9 O1 C10 116.06(18) . . ?
C27 O4 C28 117.28(19) . . ?
B1 O5 C21 108.2(2) . . ?
B1 O6 C22 107.7(2) . . ?

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
C6 C1 C2 C3 1.4(4) . . . . ?
N1 C1 C2 C3 -179.9(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C5 C6 C7 -180.0(2) . . . . ?
C2 C1 C6 C5 -2.8(3) . . . . ?
N1 C1 C6 C5 178.26(19) . . . . ?
C2 C1 C6 C7 178.6(2) . . . . ?
N1 C1 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 C8 -178.0(2) . . . . ?
C1 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C12 3.2(4) . . . . ?
C1 C6 C7 C12 -178.40(18) . . . . ?
C6 C7 C8 N1 -0.2(2) . . . . ?
C12 C7 C8 N1 178.49(18) . . . . ?
C8 C7 C12 N2 26.6(3) . . . . ?
C6 C7 C12 N2 -154.82(18) . . . . ?
C8 C7 C12 C13 -95.7(2) . . . . ?
C6 C7 C12 C13 82.9(2) . . . . ?
N2 C12 C13 C27 -56.09(19) . . . . ?
C7 C12 C13 C27 68.4(2) . . . . ?
N2 C12 C13 C14 65.7(2) . . . . ?
C7 C12 C13 C14 -169.83(17) . . . . ?
C27 C13 C14 C15 76.2(2) . . . . ?
C12 C13 C14 C15 -46.8(2) . . . . ?
C27 C13 C14 B1 -55.6(2) . . . . ?
C12 C13 C14 B1 -178.62(18) . . . . ?
O5 B1 C14 C15 25.2(4) . . . . ?
O6 B1 C14 C15 -161.8(2) . . . . ?
O5 B1 C14 C13 153.7(3) . . . . ?
O6 B1 C14 C13 -33.3(3) . . . . ?
C13 C14 C15 C16 15.9(3) . . . . ?
B1 C14 C15 C16 143.7(2) . . . . ?
C13 C14 C15 C20 -165.9(2) . . . . ?
B1 C14 C15 C20 -38.1(3) . . . . ?
C20 C15 C16 C17 2.3(3) . . . . ?
C14 C15 C16 C17 -179.4(2) . . . . ?
C20 C15 C16 N2 179.7(2) . . . . ?
C14 C15 C16 N2 -2.0(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
N2 C16 C17 C18 -178.0(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C15 0.8(4) . . . . ?
C16 C15 C20 C19 -2.4(4) . . . . ?
C14 C15 C20 C19 179.3(2) . . . . ?
O5 C21 C22 O6 -24.1(4) . . . . ?
C24 C21 C22 O6 -147.8(4) . . . . ?
C26 C21 C22 O6 87.5(4) . . . . ?
O5 C21 C22 C25 -146.2(4) . . . . ?
C24 C21 C22 C25 90.1(6) . . . . ?
C26 C21 C22 C25 -34.5(6) . . . . ?
O5 C21 C22 C23 87.2(3) . . . . ?
C24 C21 C22 C23 -36.5(5) . . . . ?
C26 C21 C22 C23 -161.1(4) . . . . ?
C14 C13 C27 O3 -8.0(3) . . . . ?
C12 C13 C27 O3 112.9(2) . . . . ?
C14 C13 C27 O4 171.37(18) . . . . ?
C12 C13 C27 O4 -67.7(2) . . . . ?
O2 C9 N1 C1 8.2(3) . . . . ?
O1 C9 N1 C1 -172.44(18) . . . . ?
O2 C9 N1 C8 -173.30(19) . . . . ?
O1 C9 N1 C8 6.1(3) . . . . ?
C2 C1 N1 C9 0.2(4) . . . . ?
C6 C1 N1 C9 179.01(18) . . . . ?
C2 C1 N1 C8 -178.6(2) . . . . ?
C6 C1 N1 C8 0.2(2) . . . . ?
C7 C8 N1 C9 -178.76(18) . . . . ?
C7 C8 N1 C1 0.0(2) . . . . ?
C15 C16 N2 C12 22.3(3) . . . . ?
C17 C16 N2 C12 -160.23(19) . . . . ?
C7 C12 N2 C16 179.13(17) . . . . ?
C13 C12 N2 C16 -53.7(2) . . . . ?
O2 C9 O1 C10 -4.9(3) . . . . ?
N1 C9 O1 C10 175.71(18) . . . . ?
C11 C10 O1 C9 -76.3(3) . . . . ?
O3 C27 O4 C28 -1.9(4) . . . . ?
C13 C27 O4 C28 178.8(2) . . . . ?
C29 C28 O4 C27 -166.9(3) . . . . ?
O6 B1 O5 C21 -8.0(3) . . . . ?
C14 B1 O5 C21 165.5(3) . . . . ?
C24 C21 O5 B1 151.5(4) . . . . ?
C22 C21 O5 B1 20.2(4) . . . . ?
C26 C21 O5 B1 -95.9(4) . . . . ?
O5 B1 O6 C22 -8.5(4) . . . . ?
C14 B1 O6 C22 177.5(3) . . . . ?
C25 C22 O6 B1 148.7(4) . . . . ?
C21 C22 O6 B1 20.5(4) . . . . ?
C23 C22 O6 B1 -92.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C10 H20 N2 0.97 3.09 3.982(3) 154.3 3_675
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675
C2 H24 O2 0.93 2.44 2.954(3) 114.7 .
C11 H22 O2 0.96 2.63 3.133(3) 113.0 .
N2 H2B O2 0.90 2.20 3.101(2) 176.0 3_675

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

