# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_dys20141124_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1058694'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H30 B N O2'
_chemical_formula_weight         387.31

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.835(4)
_cell_length_b                   10.412(4)
_cell_length_c                   10.568(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.195(6)
_cell_angle_gamma                90.00
_cell_volume                     1073.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9877
_exptl_absorpt_correction_T_max  0.9975
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6277
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         24.66
_reflns_number_total             3511
_reflns_number_gt                2552
_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)+(0.0352P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.5(16)
_refine_ls_number_reflns         3511
_refine_ls_number_parameters     264
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
B1 B 0.5108(3) 0.5154(3) 0.6661(3) 0.0260(8) Uani 1 1 d . . .
N1 N 0.4162(2) 0.6517(2) 0.6248(2) 0.0236(6) Uani 1 1 d . . .
O1 O 0.40260(17) 0.41936(18) 0.65544(18) 0.0301(5) Uani 1 1 d . . .
O2 O 0.60007(17) 0.51000(18) 0.56896(17) 0.0284(5) Uani 1 1 d . . .
C1 C 0.8916(3) 0.1779(3) 0.8204(3) 0.0443(9) Uani 1 1 d . . .
H1 H 0.9743 0.1437 0.8021 0.053 Uiso 1 1 calc R . .
C2 C 0.7899(3) 0.0974(3) 0.8516(3) 0.0452(9) Uani 1 1 d . . .
H2 H 0.8045 0.0093 0.8577 0.054 Uiso 1 1 calc R . .
C3 C 0.6669(3) 0.1490(3) 0.8735(3) 0.0412(9) Uani 1 1 d . . .
H3 H 0.5967 0.0952 0.8924 0.049 Uiso 1 1 calc R . .
C4 C 0.6462(3) 0.2796(3) 0.8676(3) 0.0356(8) Uani 1 1 d . . .
H4 H 0.5614 0.3122 0.8818 0.043 Uiso 1 1 calc R . .
C5 C 0.7481(3) 0.3642(3) 0.8410(3) 0.0257(7) Uani 1 1 d . . .
C6 C 0.8716(3) 0.3098(3) 0.8161(3) 0.0340(8) Uani 1 1 d . . .
H6 H 0.9419 0.3629 0.7963 0.041 Uiso 1 1 calc R . .
C7 C 0.7318(3) 0.5079(3) 0.8447(3) 0.0260(7) Uani 1 1 d . . .
H7 H 0.7888 0.5429 0.7833 0.031 Uiso 1 1 calc R . .
C8 C 0.7894(3) 0.5638(3) 0.9766(3) 0.0321(8) Uani 1 1 d . . .
H8 H 0.8893 0.5672 0.9794 0.039 Uiso 1 1 calc R . .
C9 C 0.7413(3) 0.6993(3) 0.9962(3) 0.0352(8) Uani 1 1 d . . .
H9 H 0.7795 0.7420 1.0694 0.042 Uiso 1 1 calc R . .
C10 C 0.6491(3) 0.7621(3) 0.9175(3) 0.0336(8) Uani 1 1 d . . .
H10 H 0.6211 0.8437 0.9390 0.040 Uiso 1 1 calc R . .
C11 C 0.5900(3) 0.7022(3) 0.7941(3) 0.0268(7) Uani 1 1 d . . .
H11 H 0.6517 0.7236 0.7313 0.032 Uiso 1 1 calc R . .
C12 C 0.5860(3) 0.5554(2) 0.8028(3) 0.0233(7) Uani 1 1 d . . .
H12 H 0.5278 0.5311 0.8677 0.028 Uiso 1 1 calc R . .
C13 C 0.7586(3) 0.4808(3) 1.0891(3) 0.0421(9) Uani 1 1 d . . .
H13A H 0.7969 0.5205 1.1676 0.063 Uiso 1 1 calc R . .
H13B H 0.7983 0.3972 1.0826 0.063 Uiso 1 1 calc R . .
H13C H 0.6612 0.4726 1.0878 0.063 Uiso 1 1 calc R . .
C14 C 0.4464(3) 0.7406(3) 0.7360(3) 0.0278(7) Uani 1 1 d . . .
H14A H 0.3811 0.7289 0.7966 0.033 Uiso 1 1 calc R . .
H14B H 0.4440 0.8295 0.7084 0.033 Uiso 1 1 calc R . .
C15 C 0.2718(3) 0.6028(3) 0.6009(3) 0.0296(8) Uani 1 1 d . . .
H15 H 0.2566 0.5767 0.5111 0.035 Uiso 1 1 calc R . .
C16 C 0.2798(3) 0.4799(3) 0.6792(3) 0.0335(8) Uani 1 1 d . . .
H16A H 0.2819 0.4992 0.7692 0.040 Uiso 1 1 calc R . .
H16B H 0.2015 0.4253 0.6528 0.040 Uiso 1 1 calc R . .
C17 C 0.4741(3) 0.6967(3) 0.5081(3) 0.0319(8) Uani 1 1 d . . .
H17A H 0.5410 0.7643 0.5291 0.038 Uiso 1 1 calc R . .
H17B H 0.4021 0.7288 0.4449 0.038 Uiso 1 1 calc R . .
C18 C 0.5420(3) 0.5774(3) 0.4582(3) 0.0322(8) Uani 1 1 d . . .
H18 H 0.4732 0.5239 0.4080 0.039 Uiso 1 1 calc R . .
C19 C 0.6544(3) 0.6130(3) 0.3796(3) 0.0442(9) Uani 1 1 d . . .
H19A H 0.7227 0.6629 0.4306 0.066 Uiso 1 1 calc R . .
H19B H 0.6164 0.6624 0.3070 0.066 Uiso 1 1 calc R . .
H19C H 0.6955 0.5363 0.3513 0.066 Uiso 1 1 calc R . .
C21 C 0.1614(3) 0.6997(3) 0.6192(3) 0.0277(7) Uani 1 1 d . . .
C22 C 0.0753(3) 0.6841(3) 0.7125(3) 0.0399(9) Uani 1 1 d . . .
H22 H 0.0875 0.6145 0.7678 0.048 Uiso 1 1 calc R . .
C23 C -0.0289(3) 0.7714(3) 0.7240(3) 0.0441(9) Uani 1 1 d . . .
H23 H -0.0861 0.7597 0.7867 0.053 Uiso 1 1 calc R . .
C24 C -0.0482(3) 0.8746(3) 0.6438(3) 0.0416(9) Uani 1 1 d . . .
H24 H -0.1187 0.9325 0.6513 0.050 Uiso 1 1 calc R . .
C25 C 0.0372(3) 0.8923(3) 0.5522(3) 0.0445(9) Uani 1 1 d . . .
H25 H 0.0256 0.9630 0.4981 0.053 Uiso 1 1 calc R . .
C26 C 0.1404(3) 0.8051(3) 0.5404(3) 0.0404(9) Uani 1 1 d . . .
H26 H 0.1973 0.8178 0.4776 0.048 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
B1 O2 1.433(3) . ?
B1 O1 1.454(4) . ?
B1 C12 1.594(4) . ?
B1 N1 1.723(4) . ?
N1 C14 1.496(3) . ?
N1 C17 1.497(3) . ?
N1 C15 1.501(3) . ?
O1 C16 1.413(3) . ?
O2 C18 1.421(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.387(4) . ?
C2 C3 1.370(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.394(4) . ?
C5 C7 1.505(4) . ?
C7 C12 1.530(3) . ?
C7 C8 1.551(4) . ?
C8 C9 1.511(4) . ?
C8 C13 1.531(4) . ?
C9 C10 1.324(4) . ?
C10 C11 1.496(4) . ?
C11 C14 1.521(4) . ?
C11 C12 1.532(4) . ?
C15 C21 1.512(4) . ?
C15 C16 1.521(4) . ?
C17 C18 1.535(4) . ?
C18 C19 1.509(4) . ?
C21 C26 1.378(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.367(4) . ?
C24 C25 1.371(4) . ?
C25 C26 1.379(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
O2 B1 O1 115.2(3) . . ?
O2 B1 C12 113.8(2) . . ?
O1 B1 C12 120.1(2) . . ?
O2 B1 N1 102.2(2) . . ?
O1 B1 N1 100.4(2) . . ?
C12 B1 N1 100.9(2) . . ?
C14 N1 C17 113.3(2) . . ?
C14 N1 C15 115.6(2) . . ?
C17 N1 C15 114.7(2) . . ?
C14 N1 B1 105.2(2) . . ?
C17 N1 B1 102.55(19) . . ?
C15 N1 B1 103.4(2) . . ?
C16 O1 B1 108.2(2) . . ?
C18 O2 B1 110.6(2) . . ?
C2 C1 C6 120.4(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 120.6(3) . . ?
C3 C4 C5 122.0(3) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C7 122.9(3) . . ?
C6 C5 C7 120.5(3) . . ?
C1 C6 C5 121.4(3) . . ?
C5 C7 C12 114.4(2) . . ?
C5 C7 C8 111.6(2) . . ?
C12 C7 C8 111.3(2) . . ?
C9 C8 C13 108.9(2) . . ?
C9 C8 C7 112.8(2) . . ?
C13 C8 C7 113.6(2) . . ?
C10 C9 C8 125.3(3) . . ?
C9 C10 C11 120.2(3) . . ?
C10 C11 C14 118.8(2) . . ?
C10 C11 C12 111.9(2) . . ?
C14 C11 C12 104.9(2) . . ?
C7 C12 C11 108.1(2) . . ?
C7 C12 B1 119.3(2) . . ?
C11 C12 B1 102.7(2) . . ?
N1 C14 C11 103.7(2) . . ?
N1 C15 C21 115.6(2) . . ?
N1 C15 C16 102.2(2) . . ?
C21 C15 C16 118.7(2) . . ?
O1 C16 C15 105.4(2) . . ?
N1 C17 C18 104.9(2) . . ?
O2 C18 C19 109.2(2) . . ?
O2 C18 C17 105.3(2) . . ?
C19 C18 C17 111.7(2) . . ?
C26 C21 C22 117.6(3) . . ?
C26 C21 C15 120.7(3) . . ?
C22 C21 C15 121.7(3) . . ?
C23 C22 C21 120.6(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C25 C26 119.9(3) . . ?
C21 C26 C25 121.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        24.66
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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 1058696'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 B N O4'
_chemical_formula_weight         325.16

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           monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.048(2)
_cell_length_b                   10.7891(19)
_cell_length_c                   12.787(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.161(2)
_cell_angle_gamma                90.00
_cell_volume                     1667.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(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          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9639
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         24.92
_reflns_number_total             2885
_reflns_number_gt                2435
_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)+(0.0317P)²+2.2361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2885
_refine_ls_number_parameters     359
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.072
_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
B1 B 0.3734(2) 0.0467(3) 0.1992(2) 0.0272(6) Uani 1 1 d . A 1
C1 C 0.5380(2) 0.0520(3) 0.3602(2) 0.0333(6) Uani 1 1 d U A 1
C2 C 0.5232(2) 0.1852(3) 0.3200(2) 0.0346(6) Uani 1 1 d U A 1
H2A H 0.5111 0.2382 0.3756 0.042 Uiso 1 1 calc R A 1
H2B H 0.5888 0.2138 0.3087 0.042 Uiso 1 1 calc R A 1
C3 C 0.4070(2) 0.0930(3) 0.0358(2) 0.0343(6) Uani 1 1 d U A 1
C4 C 0.4527(2) 0.2044(3) 0.1096(2) 0.0392(7) Uani 1 1 d U A 1
H4A H 0.5322 0.2094 0.1305 0.047 Uiso 1 1 calc R A 1
H4B H 0.4195 0.2798 0.0698 0.047 Uiso 1 1 calc R A 1
C5A C 0.3385(19) 0.280(2) 0.214(3) 0.028(3) Uani 0.386(3) 1 d PDU A 1
H5AA H 0.3382 0.3547 0.1722 0.034 Uiso 0.386(3) 1 calc PR A 1
H5AB H 0.3476 0.3017 0.2911 0.034 Uiso 0.386(3) 1 calc PR A 1
C5B C 0.3290(12) 0.2680(11) 0.2142(16) 0.037(3) Uani 0.614(3) 1 d PDU A 2
H5BA H 0.284(4) 0.280(5) 0.140(4) 0.044 Uiso 0.614(3) 1 d P A 2
H5BB H 0.370(4) 0.346(5) 0.260(4) 0.044 Uiso 0.614(3) 1 d P A 2
C6A C 0.2289(6) 0.1970(6) 0.1531(7) 0.0362(15) Uani 0.386(3) 1 d PU A 1
H6A H 0.2169 0.1868 0.0732 0.043 Uiso 0.386(3) 1 calc PR A 1
C6B C 0.2780(4) 0.1913(4) 0.2784(4) 0.0330(10) Uani 0.614(3) 1 d PDU A 2
C7A C 0.1258(6) 0.2481(7) 0.1628(8) 0.0496(19) Uani 0.386(3) 1 d PU A 1
H7A H 0.1122 0.3329 0.1561 0.060 Uiso 0.386(3) 1 calc PR A 1
C7B C 0.1764(4) 0.2369(5) 0.2928(5) 0.0475(12) Uani 0.614(3) 1 d PU A 2
H7B H 0.1690 0.3211 0.3039 0.057 Uiso 0.614(3) 1 calc PR A 2
C8A C 0.0549(6) 0.1736(7) 0.1807(8) 0.0496(19) Uani 0.386(3) 1 d PU A 1
H8A H -0.0092 0.2094 0.1826 0.060 Uiso 0.386(3) 1 calc PR A 1
C8B C 0.0964(4) 0.1600(5) 0.2901(5) 0.0483(12) Uani 0.614(3) 1 d PU A 2
H8B H 0.0366 0.1931 0.3032 0.058 Uiso 0.614(3) 1 calc PR A 2
C9A C 0.0668(8) 0.0366(8) 0.1985(10) 0.0437(18) Uani 0.386(3) 1 d PU A 1
H9A H -0.0016 -0.0008 0.1457 0.052 Uiso 0.386(3) 1 calc PR A 1
C9B C 0.0950(5) 0.0213(5) 0.2671(6) 0.0381(12) Uani 0.614(3) 1 d PU A 2
H9B H 0.0802 -0.0210 0.3278 0.046 Uiso 0.614(3) 1 calc PR A 2
C10A C 0.1623(5) -0.0148(7) 0.1669(6) 0.0369(15) Uani 0.386(3) 1 d PU A 1
H10A H 0.1389 -0.0085 0.0847 0.044 Uiso 0.386(3) 1 calc PR A 1
C10B C 0.2104(3) -0.0248(4) 0.2716(4) 0.0313(9) Uani 0.614(3) 1 d PU A 2
H10B H 0.2589 -0.0238 0.3517 0.038 Uiso 0.614(3) 1 calc PR A 2
C11A C 0.2502(18) 0.063(2) 0.214(2) 0.025(2) Uani 0.386(3) 1 d PU A 1
H11A H 0.2637 0.0740 0.2940 0.030 Uiso 0.386(3) 1 calc PR A 1
C11B C 0.2640(12) 0.0708(15) 0.2115(15) 0.030(2) Uani 0.614(3) 1 d PU A 2
C12A C 0.0744(8) 0.0033(10) 0.3143(10) 0.059(3) Uani 0.386(3) 1 d PU A 1
H12A H 0.1445 0.0300 0.3685 0.088 Uiso 0.386(3) 1 calc PR A 1
H12B H 0.0678 -0.0849 0.3195 0.088 Uiso 0.386(3) 1 calc PR A 1
H12C H 0.0158 0.0434 0.3295 0.088 Uiso 0.386(3) 1 calc PR A 1
C12B C -0.0010(4) -0.0076(5) 0.1573(5) 0.0491(13) Uani 0.614(3) 1 d PU A 2
H12D H -0.0676 0.0289 0.1588 0.074 Uiso 0.614(3) 1 calc PR A 2
H12E H -0.0103 -0.0958 0.1486 0.074 Uiso 0.614(3) 1 calc PR A 2
H12F H 0.0141 0.0259 0.0950 0.074 Uiso 0.614(3) 1 calc PR A 2
C13B C 0.2056(9) -0.1568(11) 0.2358(8) 0.0379(19) Uani 0.565(7) 1 d PU A 2
C13A C 0.1920(11) -0.1531(14) 0.1996(10) 0.0333(19) Uani 0.435(7) 1 d PU A 1
C14B C 0.1796(5) -0.1837(7) 0.1197(7) 0.0423(15) Uani 0.565(7) 1 d PU A 2
H14B H 0.1695 -0.1187 0.0690 0.051 Uiso 0.565(7) 1 calc PR A 2
C14A C 0.1499(8) -0.2331(11) 0.1124(9) 0.0477(19) Uani 0.435(7) 1 d PU A 1
H14A H 0.1069 -0.2029 0.0412 0.057 Uiso 0.435(7) 1 calc PR A 1
C15A C 0.1700(9) -0.3605(12) 0.1274(11) 0.054(2) Uani 0.435(7) 1 d PU A 1
H15A H 0.1491 -0.4142 0.0660 0.065 Uiso 0.435(7) 1 calc PR A 1
H6B H 0.337(5) 0.165(5) 0.362(5) 0.065 Uiso 0.614(3) 1 d P A 2
H11B H 0.203(5) 0.078(5) 0.135(5) 0.065 Uiso 0.614(3) 1 d P A 2
C15B C 0.1690(5) -0.3056(7) 0.0801(7) 0.0534(17) Uani 0.565(7) 1 d PU A 2
H15B H 0.1467 -0.3223 0.0034 0.064 Uiso 0.565(7) 1 calc PR A 2
C16A C 0.2219(13) -0.4042(14) 0.2369(13) 0.046(2) Uani 0.435(7) 1 d PU A 1
H16A H 0.2309 -0.4890 0.2498 0.055 Uiso 0.435(7) 1 calc PR A 1
C16B C 0.1927(7) -0.4026(7) 0.1593(10) 0.052(2) Uani 0.565(7) 1 d PU A 2
H16B H 0.1854 -0.4842 0.1340 0.063 Uiso 0.565(7) 1 calc PR A 2
C17A C 0.2612(8) -0.3213(10) 0.3286(9) 0.050(2) Uani 0.435(7) 1 d PU A 1
H17A H 0.2970 -0.3499 0.4020 0.060 Uiso 0.435(7) 1 calc PR A 1
C17B C 0.2261(10) -0.3800(11) 0.2720(10) 0.053(2) Uani 0.565(7) 1 d PU A 2
H17B H 0.2450 -0.4453 0.3233 0.063 Uiso 0.565(7) 1 calc PR A 2
C18A C 0.2444(7) -0.1946(10) 0.3054(9) 0.0438(19) Uani 0.435(7) 1 d PU A 1
H18A H 0.2702 -0.1380 0.3644 0.053 Uiso 0.435(7) 1 calc PR A 1
C18B C 0.2319(6) -0.2572(8) 0.3100(7) 0.0453(15) Uani 0.565(7) 1 d PU A 2
H18B H 0.2539 -0.2423 0.3870 0.054 Uiso 0.565(7) 1 calc PR A 2
N1 N 0.42565(16) 0.18893(19) 0.21183(17) 0.0277(5) Uani 1 1 d D A 1
O1 O 0.46005(14) -0.02094(16) 0.29016(15) 0.0322(4) Uani 1 1 d . A 1
O2 O 0.61065(17) 0.0154(2) 0.44408(17) 0.0488(6) Uani 1 1 d . A 1
O3 O 0.36918(14) 0.00766(16) 0.08723(14) 0.0333(4) Uani 1 1 d . A 1
O4 O 0.40369(19) 0.0831(2) -0.05917(16) 0.0502(6) Uani 1 1 d . A 1


_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 O3 1.473(3) . ?
B1 O1 1.474(3) . ?
B1 N1 1.662(3) . ?
B1 C11A 1.70(2) . ?
C1 O2 1.199(3) . ?
C1 O1 1.330(3) . ?
C1 C2 1.513(4) . ?
C2 N1 1.486(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O4 1.203(3) . ?
C3 O3 1.330(3) . ?
C3 C4 1.505(4) . ?
C4 N1 1.487(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5A N1 1.512(16) . ?
C5A C6A 1.62(3) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5BA 0.95(6) . ?
C5A H5BB 0.92(6) . ?
C5B C6B 1.487(15) . ?
C5B H5BA 0.92(5) . ?
C5B H5BB 1.05(5) . ?
C6A C7A 1.502(11) . ?
C6A C11A 1.62(3) . ?
C6A H5BA 1.20(5) . ?
C6A H6A 0.9800 . ?
C6A H11B 1.33(6) . ?
C6B C7B 1.490(6) . ?
C6B C11B 1.529(18) . ?
C6B H6B 1.09(6) . ?
C7A C8A 1.309(11) . ?
C7A H7A 0.9300 . ?
C7B C8B 1.323(7) . ?
C7B H7B 0.9300 . ?
C8A C9A 1.494(11) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.524(7) . ?
C8B H8B 0.9300 . ?
C9A C12A 1.491(13) . ?
C9A C10A 1.550(11) . ?
C9A H9A 0.9800 . ?
C9B C12B 1.520(8) . ?
C9B C10B 1.567(7) . ?
C9B H9B 0.9800 . ?
C10A C11A 1.36(2) . ?
C10A C13A 1.558(16) . ?
C10A H10A 0.9800 . ?
C10A H11B 1.27(6) . ?
C10B C13B 1.490(12) . ?
C10B C11B 1.597(16) . ?
C10B H10B 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.97(6) . ?
C11B H11B 1.00(6) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B C18B 1.394(12) . ?
C13B C14B 1.423(12) . ?
C13A C18A 1.342(14) . ?
C13A C14A 1.352(17) . ?
C14B C15B 1.398(9) . ?
C14B H14B 0.9300 . ?
C14A C15A 1.399(15) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.387(18) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.406(11) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.408(16) . ?
C16A H16A 0.9300 . ?
C16B C17B 1.362(15) . ?
C16B H16B 0.9300 . ?
C17A C18A 1.399(12) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.403(13) . ?
C17B H17B 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 B1 O1 111.2(2) . . ?
O3 B1 N1 102.86(19) . . ?
O1 B1 N1 102.47(19) . . ?
O3 B1 C11A 116.6(10) . . ?
O1 B1 C11A 116.1(10) . . ?
N1 B1 C11A 105.4(9) . . ?
O2 C1 O1 123.6(3) . . ?
O2 C1 C2 124.9(2) . . ?
O1 C1 C2 111.5(2) . . ?
N1 C2 C1 107.2(2) . . ?
N1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O4 C3 O3 124.0(3) . . ?
O4 C3 C4 123.9(3) . . ?
O3 C3 C4 112.1(2) . . ?
N1 C4 C3 107.0(2) . . ?
N1 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
N1 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N1 C5A C6A 99.5(14) . . ?
N1 C5A H5AA 111.9 . . ?
C6A C5A H5AA 111.9 . . ?
N1 C5A H5AB 111.9 . . ?
C6A C5A H5AB 111.9 . . ?
H5AA C5A H5AB 109.6 . . ?
N1 C5A H5BA 105(3) . . ?
C6A C5A H5BA 47(3) . . ?
H5AA C5A H5BA 66.4 . . ?
H5AB C5A H5BA 140.5 . . ?
N1 C5A H5BB 111(4) . . ?
C6A C5A H5BB 148(4) . . ?
H5AA C5A H5BB 67.2 . . ?
H5AB C5A H5BB 46.8 . . ?
H5BA C5A H5BB 129(5) . . ?
C6B C5B H5BA 114(4) . . ?
C6B C5B H5BB 112(3) . . ?
H5BA C5B H5BB 117(4) . . ?
C7A C6A C11A 106.6(9) . . ?
C7A C6A C5A 114.4(8) . . ?
C11A C6A C5A 107.6(12) . . ?
C7A C6A H5BA 110(2) . . ?
C11A C6A H5BA 137(3) . . ?
C5A C6A H5BA 36(3) . . ?
C7A C6A H6A 109.4 . . ?
C11A C6A H6A 109.4 . . ?
C5A C6A H6A 109.4 . . ?
H5BA C6A H6A 78.9 . . ?
C7A C6A H11B 101(3) . . ?
C11A C6A H11B 37(3) . . ?
C5A C6A H11B 138(3) . . ?
H5BA C6A H11B 146(4) . . ?
H6A C6A H11B 77.4 . . ?
C5B C6B C7B 119.3(5) . . ?
C5B C6B C11B 98.5(9) . . ?
C7B C6B C11B 115.2(6) . . ?
C5B C6B H6B 113(3) . . ?
C7B C6B H6B 107(3) . . ?
C11B C6B H6B 103(3) . . ?
C8A C7A C6A 120.2(7) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C8B C7B C6B 121.3(4) . . ?
C8B C7B H7B 119.3 . . ?
C6B C7B H7B 119.3 . . ?
C7A C8A C9A 126.4(8) . . ?
C7A C8A H8A 116.8 . . ?
C9A C8A H8A 116.8 . . ?
C7B C8B C9B 125.0(4) . . ?
C7B C8B H8B 117.5 . . ?
C9B C8B H8B 117.5 . . ?
C12A C9A C8A 110.7(9) . . ?
C12A C9A C10A 114.5(8) . . ?
C8A C9A C10A 111.3(7) . . ?
C12A C9A H9A 106.7 . . ?
C8A C9A H9A 106.7 . . ?
C10A C9A H9A 106.7 . . ?
C12B C9B C8B 109.0(5) . . ?
C12B C9B C10B 114.5(4) . . ?
C8B C9B C10B 111.3(4) . . ?
C12B C9B H9B 107.2 . . ?
C8B C9B H9B 107.2 . . ?
C10B C9B H9B 107.2 . . ?
C11A C10A C9A 106.9(12) . . ?
C11A C10A C13A 112.8(12) . . ?
C9A C10A C13A 114.6(7) . . ?
C11A C10A H10A 107.4 . . ?
C9A C10A H10A 107.4 . . ?
C13A C10A H10A 107.4 . . ?
C11A C10A H11B 43(3) . . ?
C9A C10A H11B 106(3) . . ?
C13A C10A H11B 138(3) . . ?
H10A C10A H11B 66.5 . . ?
C13B C10B C9B 111.3(5) . . ?
C13B C10B C11B 116.5(8) . . ?
C9B C10B C11B 111.5(7) . . ?
C13B C10B H10B 105.5 . . ?
C9B C10B H10B 105.5 . . ?
C11B C10B H10B 105.5 . . ?
C10A C11A C6A 112.0(16) . . ?
C10A C11A B1 124.2(17) . . ?
C6A C11A B1 92.2(13) . . ?
C10A C11A H11A 108.9 . . ?
C6A C11A H11A 108.9 . . ?
B1 C11A H11A 108.9 . . ?
C10A C11A H11B 63(4) . . ?
C6A C11A H11B 55(4) . . ?
B1 C11A H11B 99(4) . . ?
H11A C11A H11B 148.7 . . ?
C6B C11B C10B 105.2(11) . . ?
C6B C11B H11B 111(4) . . ?
C10B C11B H11B 101(3) . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C18B C13B C14B 116.9(9) . . ?
C18B C13B C10B 124.3(8) . . ?
C14B C13B C10B 118.8(8) . . ?
C18A C13A C14A 120.8(13) . . ?
C18A C13A C10A 124.8(12) . . ?
C14A C13A C10A 114.1(10) . . ?
C15B C14B C13B 121.5(8) . . ?
C15B C14B H14B 119.3 . . ?
C13B C14B H14B 119.3 . . ?
C13A C14A C15A 121.2(11) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
C16A C15A C14A 117.8(12) . . ?
C16A C15A H15A 121.1 . . ?
C14A C15A H15A 121.1 . . ?
C14B C15B C16B 118.3(8) . . ?
C14B C15B H15B 120.8 . . ?
C16B C15B H15B 120.8 . . ?
C15A C16A C17A 120.7(13) . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A H16A 119.7 . . ?
C17B C16B C15B 121.6(9) . . ?
C17B C16B H16B 119.2 . . ?
C15B C16B H16B 119.2 . . ?
C18A C17A C16A 117.7(11) . . ?
C18A C17A H17A 121.1 . . ?
C16A C17A H17A 121.1 . . ?
C16B C17B C18B 119.3(10) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C13A C18A C17A 121.3(12) . . ?
C13A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C13B C18B C17B 122.1(9) . . ?
C13B C18B H18B 119.0 . . ?
C17B C18B H18B 119.0 . . ?
C2 N1 C4 114.7(2) . . ?
C2 N1 C5A 112.6(12) . . ?
C4 N1 C5A 112.1(10) . . ?
C2 N1 B1 103.97(19) . . ?
C4 N1 B1 104.04(19) . . ?
C5A N1 B1 108.5(10) . . ?
C1 O1 B1 113.7(2) . . ?
C3 O3 B1 113.4(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
O2 C1 C2 N1 178.4(2) . . . . ?
O1 C1 C2 N1 -1.3(3) . . . . ?
O4 C3 C4 N1 171.3(3) . . . . ?
O3 C3 C4 N1 -7.8(3) . . . . ?
N1 C5A C6A C7A 167.4(9) . . . . ?
N1 C5A C6A C11A 49.2(17) . . . . ?
C11A C6A C7A C8A -21.1(15) . . . . ?
C5A C6A C7A C8A -139.8(13) . . . . ?
C5B C6B C7B C8B 142.7(10) . . . . ?
C11B C6B C7B C8B 25.8(10) . . . . ?
C6A C7A C8A C9A 2.9(15) . . . . ?
C6B C7B C8B C9B -3.1(9) . . . . ?
C7A C8A C9A C12A 115.6(11) . . . . ?
C7A C8A C9A C10A -12.8(15) . . . . ?
C7B C8B C9B C12B -115.4(6) . . . . ?
C7B C8B C9B C10B 11.8(9) . . . . ?
C12A C9A C10A C11A -80.8(15) . . . . ?
C8A C9A C10A C11A 45.5(16) . . . . ?
C12A C9A C10A C13A 45.0(12) . . . . ?
C8A C9A C10A C13A 171.4(8) . . . . ?
C12B C9B C10B C13B -49.1(8) . . . . ?
C8B C9B C10B C13B -173.3(6) . . . . ?
C12B C9B C10B C11B 82.8(9) . . . . ?
C8B C9B C10B C11B -41.4(9) . . . . ?
C9A C10A C11A C6A -69.3(18) . . . . ?
C13A C10A C11A C6A 163.9(12) . . . . ?
C9A C10A C11A B1 -178.2(17) . . . . ?
C13A C10A C11A B1 55(2) . . . . ?
C7A C6A C11A C10A 57.6(19) . . . . ?
C5A C6A C11A C10A -179.3(16) . . . . ?
C7A C6A C11A B1 -173.9(9) . . . . ?
C5A C6A C11A B1 -50.8(15) . . . . ?
O3 B1 C11A C10A 39(2) . . . . ?
O1 B1 C11A C10A -95(2) . . . . ?
N1 B1 C11A C10A 152.6(19) . . . . ?
O3 B1 C11A C6A -79.4(12) . . . . ?
O1 B1 C11A C6A 146.5(8) . . . . ?
N1 B1 C11A C6A 33.9(13) . . . . ?
C5B C6B C11B C10B 179.2(9) . . . . ?
C7B C6B C11B C10B -52.7(10) . . . . ?
C13B C10B C11B C6B -169.7(7) . . . . ?
C9B C10B C11B C6B 61.0(10) . . . . ?
C9B C10B C13B C18B -94.0(10) . . . . ?
C11B C10B C13B C18B 136.7(10) . . . . ?
C9B C10B C13B C14B 90.3(9) . . . . ?
C11B C10B C13B C14B -39.0(12) . . . . ?
C11A C10A C13A C18A 50(2) . . . . ?
C9A C10A C13A C18A -72.4(14) . . . . ?
C11A C10A C13A C14A -136.4(16) . . . . ?
C9A C10A C13A C14A 100.9(12) . . . . ?
C18B C13B C14B C15B 6.9(13) . . . . ?
C10B C13B C14B C15B -177.1(7) . . . . ?
C18A C13A C14A C15A -7.1(19) . . . . ?
C10A C13A C14A C15A 179.3(10) . . . . ?
C13A C14A C15A C16A 8.3(17) . . . . ?
C13B C14B C15B C16B -4.7(10) . . . . ?
C14A C15A C16A C17A -5.1(19) . . . . ?
C14B C15B C16B C17B -0.5(12) . . . . ?
C15A C16A C17A C18A 0.9(18) . . . . ?
C15B C16B C17B C18B 3.2(15) . . . . ?
C14A C13A C18A C17A 2.5(18) . . . . ?
C10A C13A C18A C17A 175.4(9) . . . . ?
C16A C17A C18A C13A 0.5(15) . . . . ?
C14B C13B C18B C17B -4.1(14) . . . . ?
C10B C13B C18B C17B -179.9(9) . . . . ?
C16B C17B C18B C13B -0.8(15) . . . . ?
C1 C2 N1 C4 -106.0(2) . . . . ?
C1 C2 N1 C5A 124.2(9) . . . . ?
C1 C2 N1 B1 6.9(2) . . . . ?
C3 C4 N1 C2 120.3(2) . . . . ?
C3 C4 N1 C5A -109.7(12) . . . . ?
C3 C4 N1 B1 7.4(3) . . . . ?
C6A C5A N1 C2 -136.8(10) . . . . ?
C6A C5A N1 C4 92.1(11) . . . . ?
C6A C5A N1 B1 -22.3(15) . . . . ?
O3 B1 N1 C2 -125.4(2) . . . . ?
O1 B1 N1 C2 -9.9(2) . . . . ?
C11A B1 N1 C2 112.0(10) . . . . ?
O3 B1 N1 C4 -5.0(2) . . . . ?
O1 B1 N1 C4 110.5(2) . . . . ?
C11A B1 N1 C4 -127.6(10) . . . . ?
O3 B1 N1 C5A 114.5(12) . . . . ?
O1 B1 N1 C5A -130.0(12) . . . . ?
C11A B1 N1 C5A -8.1(16) . . . . ?
O2 C1 O1 B1 174.2(2) . . . . ?
C2 C1 O1 B1 -6.1(3) . . . . ?
O3 B1 O1 C1 119.2(2) . . . . ?
N1 B1 O1 C1 9.9(3) . . . . ?
C11A B1 O1 C1 -104.3(10) . . . . ?
O4 C3 O3 B1 -174.7(3) . . . . ?
C4 C3 O3 B1 4.4(3) . . . . ?
O1 B1 O3 C3 -108.6(2) . . . . ?
N1 B1 O3 C3 0.5(3) . . . . ?
C11A B1 O3 C3 115.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.92
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.057
