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

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

data_kitamoto20160322
_database_code_depnum_ccdc_archive 'CCDC 1539596'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2019-01-03 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 H16 B Cl3 N O3'
_chemical_formula_weight         459.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   23.783(3)
_cell_length_b                   9.9498(10)
_cell_length_c                   18.2611(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.2150(10)
_cell_angle_gamma                90.00
_cell_volume                     3971.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7359
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11025
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4457
_reflns_number_gt                4106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'

_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0621P)²+8.6185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4457
_refine_ls_number_parameters     298
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003

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
C1 C 0.35138(8) 0.25141(19) 0.09295(10) 0.0122(4) Uani 1 1 d . . .
C2 C 0.35657(8) 0.19025(19) 0.02737(11) 0.0133(4) Uani 1 1 d . . .
C3 C 0.33255(9) 0.0639(2) 0.00147(11) 0.0163(4) Uani 1 1 d . . .
H1 H 0.3383 0.0209 -0.0415 0.020 Uiso 1 1 calc R . .
C4 C 0.29953(9) 0.0016(2) 0.04083(12) 0.0187(4) Uani 1 1 d . . .
H2 H 0.2849 -0.0873 0.0261 0.022 Uiso 1 1 calc R . .
C5 C 0.28742(9) 0.0661(2) 0.10125(12) 0.0171(4) Uani 1 1 d . . .
H3 H 0.2626 0.0251 0.1250 0.021 Uiso 1 1 calc R . .
C6 C 0.31307(8) 0.19207(19) 0.12501(11) 0.0135(4) Uani 1 1 d . . .
C7 C 0.37723(8) 0.47095(19) 0.04349(11) 0.0121(3) Uani 1 1 d . . .
C8 C 0.36198(8) 0.60663(19) 0.03224(11) 0.0134(4) Uani 1 1 d . . .
C9 C 0.35849(9) 0.6744(2) -0.03606(12) 0.0173(4) Uani 1 1 d . . .
H4 H 0.3509 0.7684 -0.0417 0.021 Uiso 1 1 calc R . .
C10 C 0.36648(9) 0.6004(2) -0.09569(12) 0.0195(4) Uani 1 1 d . . .
H5 H 0.3654 0.6459 -0.1420 0.023 Uiso 1 1 calc R . .
C11 C 0.37604(9) 0.4612(2) -0.09016(12) 0.0185(4) Uani 1 1 d . . .
H6 H 0.3795 0.4116 -0.1326 0.022 Uiso 1 1 calc R . .
C12 C 0.38026(8) 0.39827(19) -0.02021(11) 0.0137(4) Uani 1 1 d . . .
C13 C 0.33124(8) 0.47183(19) 0.14708(10) 0.0121(3) Uani 1 1 d . . .
C14 C 0.29495(8) 0.40061(19) 0.17748(11) 0.0138(4) Uani 1 1 d . . .
C15 C 0.25447(9) 0.4653(2) 0.20366(11) 0.0180(4) Uani 1 1 d . . .
H7 H 0.2316 0.4165 0.2273 0.022 Uiso 1 1 calc R . .
C16 C 0.24866(9) 0.6041(2) 0.19402(12) 0.0195(4) Uani 1 1 d . . .
H8 H 0.2226 0.6506 0.2137 0.023 Uiso 1 1 calc R . .
C17 C 0.27967(9) 0.6773(2) 0.15646(11) 0.0176(4) Uani 1 1 d . . .
H9 H 0.2736 0.7714 0.1482 0.021 Uiso 1 1 calc R . .
C18 C 0.31967(8) 0.60812(19) 0.13145(11) 0.0139(4) Uani 1 1 d . . .
O1 O 0.29834(6) 0.26048(14) 0.18224(8) 0.0157(3) Uani 1 1 d . . .
O2 O 0.34788(6) 0.67856(14) 0.08872(8) 0.0152(3) Uani 1 1 d . . .
O3 O 0.38572(6) 0.25795(14) -0.01587(8) 0.0155(3) Uani 1 1 d . . .
N1 N 0.44617(7) 0.39411(15) 0.19214(9) 0.0098(3) Uani 1 1 d . . .
B1 B 0.37673(9) 0.3962(2) 0.11878(12) 0.0109(4) Uani 1 1 d . . .
C19 C 0.44550(9) 0.3236(2) 0.26413(12) 0.0225(5) Uani 1 1 d . . .
H10 H 0.4317 0.2297 0.2500 0.027 Uiso 1 1 calc R . .
H11 H 0.4160 0.3686 0.2819 0.027 Uiso 1 1 calc R . .
C20 C 0.49169(9) 0.3237(2) 0.16826(12) 0.0194(4) Uani 1 1 d . . .
H12 H 0.4940 0.3691 0.1213 0.023 Uiso 1 1 calc R . .
H13 H 0.4782 0.2299 0.1531 0.023 Uiso 1 1 calc R . .
C21 C 0.46867(9) 0.5339(2) 0.21634(13) 0.0218(4) Uani 1 1 d . . .
H14 H 0.4395 0.5821 0.2335 0.026 Uiso 1 1 calc R . .
H15 H 0.4706 0.5822 0.1700 0.026 Uiso 1 1 calc R . .
C22 C 0.44988(11) 0.0945(2) -0.12609(14) 0.0302(5) Uani 1 1 d DU . .
Cl1 Cl 0.43754(3) -0.06871(6) -0.10088(4) 0.03694(18) Uani 1 1 d DU A .
Cl2A Cl 0.40231(13) 0.0894(4) -0.23485(16) 0.0478(7) Uani 0.30 1 d PDU A 2
Cl3A Cl 0.52668(6) 0.1020(2) -0.12091(14) 0.0372(4) Uani 0.70 1 d PDU A 1
Cl3B Cl 0.5226(3) 0.1424(9) -0.1110(5) 0.068(3) Uani 0.20 1 d PDU A 2
Cl3C Cl 0.5068(4) 0.2066(9) -0.0887(6) 0.052(2) Uani 0.10 1 d PDU A 3
Cl2B Cl 0.39980(5) 0.15373(14) -0.21569(7) 0.0390(3) Uani 0.70 1 d PDU 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
C1 C2 1.392(3) . ?
C1 C6 1.394(3) . ?
C1 B1 1.561(3) . ?
C2 C3 1.385(3) . ?
C2 O3 1.410(2) . ?
C3 C4 1.401(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H2 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H3 0.9500 . ?
C6 O1 1.402(2) . ?
C7 C8 1.392(3) . ?
C7 C12 1.395(3) . ?
C7 B1 1.567(3) . ?
C8 C9 1.392(3) . ?
C8 O2 1.400(2) . ?
C9 C10 1.388(3) . ?
C9 H4 0.9500 . ?
C10 C11 1.401(3) . ?
C10 H5 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H6 0.9500 . ?
C12 O3 1.401(2) . ?
C13 C14 1.390(3) . ?
C13 C18 1.391(3) . ?
C13 B1 1.564(3) . ?
C14 C15 1.390(3) . ?
C14 O1 1.397(2) . ?
C15 C16 1.393(3) . ?
C15 H7 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H8 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H9 0.9500 . ?
C18 O2 1.401(2) . ?
N1 C20 1.492(2) . ?
N1 C21 1.493(2) . ?
N1 C19 1.496(2) . ?
N1 B1 1.667(2) . ?
C19 C20 1.517(3) 2_655 ?
C19 H10 0.9900 . ?
C19 H11 0.9900 . ?
C20 C19 1.517(3) 2_655 ?
C20 H12 0.9900 . ?
C20 H13 0.9900 . ?
C21 C21 1.513(4) 2_655 ?
C21 H14 0.9900 . ?
C21 H15 0.9900 . ?
C22 Cl3C 1.677(6) . ?
C22 Cl2B 1.705(2) . ?
C22 Cl3B 1.708(6) . ?
C22 Cl1 1.744(2) . ?
C22 Cl3A 1.793(3) . ?
C22 Cl2A 1.859(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.09(17) . . ?
C2 C1 B1 120.58(16) . . ?
C6 C1 B1 120.17(16) . . ?
C3 C2 C1 121.75(18) . . ?
C3 C2 O3 118.04(17) . . ?
C1 C2 O3 120.20(16) . . ?
C2 C3 C4 117.76(18) . . ?
C2 C3 H1 121.1 . . ?
C4 C3 H1 121.1 . . ?
C5 C4 C3 122.17(18) . . ?
C5 C4 H2 118.9 . . ?
C3 C4 H2 118.9 . . ?
C6 C5 C4 117.31(18) . . ?
C6 C5 H3 121.3 . . ?
C4 C5 H3 121.3 . . ?
C5 C6 C1 122.09(18) . . ?
C5 C6 O1 117.62(17) . . ?
C1 C6 O1 120.28(17) . . ?
C8 C7 C12 118.41(17) . . ?
C8 C7 B1 119.87(16) . . ?
C12 C7 B1 120.40(17) . . ?
C9 C8 C7 121.50(18) . . ?
C9 C8 O2 117.74(17) . . ?
C7 C8 O2 120.74(16) . . ?
C10 C9 C8 117.88(18) . . ?
C10 C9 H4 121.1 . . ?
C8 C9 H4 121.1 . . ?
C9 C10 C11 122.44(18) . . ?
C9 C10 H5 118.8 . . ?
C11 C10 H5 118.8 . . ?
C12 C11 C10 117.54(18) . . ?
C12 C11 H6 121.2 . . ?
C10 C11 H6 121.2 . . ?
C11 C12 C7 121.59(18) . . ?
C11 C12 O3 118.16(17) . . ?
C7 C12 O3 120.21(16) . . ?
C14 C13 C18 118.37(17) . . ?
C14 C13 B1 120.39(17) . . ?
C18 C13 B1 120.55(17) . . ?
C15 C14 C13 121.64(18) . . ?
C15 C14 O1 118.11(17) . . ?
C13 C14 O1 120.25(16) . . ?
C14 C15 C16 117.60(19) . . ?
C14 C15 H7 121.2 . . ?
C16 C15 H7 121.2 . . ?
C15 C16 C17 122.34(18) . . ?
C15 C16 H8 118.8 . . ?
C17 C16 H8 118.8 . . ?
C18 C17 C16 117.81(18) . . ?
C18 C17 H9 121.1 . . ?
C16 C17 H9 121.1 . . ?
C17 C18 C13 121.43(18) . . ?
C17 C18 O2 118.39(17) . . ?
C13 C18 O2 120.17(16) . . ?
C14 O1 C6 117.59(14) . . ?
C8 O2 C18 117.44(14) . . ?
C12 O3 C2 116.90(14) . . ?
C20 N1 C21 107.90(16) . . ?
C20 N1 C19 107.27(15) . . ?
C21 N1 C19 107.68(16) . . ?
C20 N1 B1 111.97(13) . . ?
C21 N1 B1 110.63(13) . . ?
C19 N1 B1 111.21(14) . . ?
C1 B1 C13 107.99(15) . . ?
C1 B1 C7 107.96(15) . . ?
C13 B1 C7 107.87(15) . . ?
C1 B1 N1 111.95(14) . . ?
C13 B1 N1 109.62(14) . . ?
C7 B1 N1 111.30(14) . . ?
N1 C19 C20 111.51(16) . 2_655 ?
N1 C19 H10 109.3 . . ?
C20 C19 H10 109.3 2_655 . ?
N1 C19 H11 109.3 . . ?
C20 C19 H11 109.3 2_655 . ?
H10 C19 H11 108.0 . . ?
N1 C20 C19 110.95(15) . 2_655 ?
N1 C20 H12 109.4 . . ?
C19 C20 H12 109.4 2_655 . ?
N1 C20 H13 109.4 . . ?
C19 C20 H13 109.4 2_655 . ?
H12 C20 H13 108.0 . . ?
N1 C21 C21 111.34(9) . 2_655 ?
N1 C21 H14 109.4 . . ?
C21 C21 H14 109.4 2_655 . ?
N1 C21 H15 109.4 . . ?
C21 C21 H15 109.4 2_655 . ?
H14 C21 H15 108.0 . . ?
Cl3C C22 Cl2B 107.9(4) . . ?
Cl3C C22 Cl3B 31.3(4) . . ?
Cl2B C22 Cl3B 109.8(3) . . ?
Cl3C C22 Cl1 134.8(4) . . ?
Cl2B C22 Cl1 116.66(14) . . ?
Cl3B C22 Cl1 118.9(3) . . ?
Cl3C C22 Cl3A 46.3(4) . . ?
Cl2B C22 Cl3A 110.36(15) . . ?
Cl3B C22 Cl3A 15.1(3) . . ?
Cl1 C22 Cl3A 107.39(14) . . ?
Cl3C C22 Cl2A 120.4(4) . . ?
Cl2B C22 Cl2A 23.57(10) . . ?
Cl3B C22 Cl2A 109.3(3) . . ?
Cl1 C22 Cl2A 99.31(17) . . ?
Cl3A C22 Cl2A 103.64(17) . . ?

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 -9.9(3) . . . . ?
B1 C1 C2 C3 -177.66(16) . . . . ?
C6 C1 C2 O3 168.70(16) . . . . ?
B1 C1 C2 O3 0.9(3) . . . . ?
C1 C2 C3 C4 3.5(3) . . . . ?
O3 C2 C3 C4 -175.13(16) . . . . ?
C2 C3 C4 C5 3.8(3) . . . . ?
C3 C4 C5 C6 -4.3(3) . . . . ?
C4 C5 C6 C1 -2.5(3) . . . . ?
C4 C5 C6 O1 176.47(16) . . . . ?
C2 C1 C6 C5 9.4(3) . . . . ?
B1 C1 C6 C5 177.19(17) . . . . ?
C2 C1 C6 O1 -169.52(16) . . . . ?
B1 C1 C6 O1 -1.7(3) . . . . ?
C12 C7 C8 C9 -9.3(3) . . . . ?
B1 C7 C8 C9 -176.25(17) . . . . ?
C12 C7 C8 O2 168.82(16) . . . . ?
B1 C7 C8 O2 1.9(3) . . . . ?
C7 C8 C9 C10 4.5(3) . . . . ?
O2 C8 C9 C10 -173.74(17) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C12 -3.0(3) . . . . ?
C10 C11 C12 C7 -2.1(3) . . . . ?
C10 C11 C12 O3 175.81(17) . . . . ?
C8 C7 C12 C11 8.1(3) . . . . ?
B1 C7 C12 C11 174.98(17) . . . . ?
C8 C7 C12 O3 -169.77(16) . . . . ?
B1 C7 C12 O3 -2.9(3) . . . . ?
C18 C13 C14 C15 -10.0(3) . . . . ?
B1 C13 C14 C15 179.48(17) . . . . ?
C18 C13 C14 O1 169.86(16) . . . . ?
B1 C13 C14 O1 -0.7(3) . . . . ?
C13 C14 C15 C16 3.8(3) . . . . ?
O1 C14 C15 C16 -176.05(17) . . . . ?
C14 C15 C16 C17 2.8(3) . . . . ?
C15 C16 C17 C18 -3.0(3) . . . . ?
C16 C17 C18 C13 -3.5(3) . . . . ?
C16 C17 C18 O2 175.61(16) . . . . ?
C14 C13 C18 C17 9.8(3) . . . . ?
B1 C13 C18 C17 -179.64(17) . . . . ?
C14 C13 C18 O2 -169.31(16) . . . . ?
B1 C13 C18 O2 1.2(3) . . . . ?
C15 C14 O1 C6 149.42(17) . . . . ?
C13 C14 O1 C6 -30.4(2) . . . . ?
C5 C6 O1 C14 -147.24(17) . . . . ?
C1 C6 O1 C14 31.7(2) . . . . ?
C9 C8 O2 C18 146.48(17) . . . . ?
C7 C8 O2 C18 -31.7(2) . . . . ?
C17 C18 O2 C8 -149.12(17) . . . . ?
C13 C18 O2 C8 30.0(2) . . . . ?
C11 C12 O3 C2 -144.81(17) . . . . ?
C7 C12 O3 C2 33.2(2) . . . . ?
C3 C2 O3 C12 146.44(17) . . . . ?
C1 C2 O3 C12 -32.2(2) . . . . ?
C2 C1 B1 C13 142.03(17) . . . . ?
C6 C1 B1 C13 -25.5(2) . . . . ?
C2 C1 B1 C7 25.6(2) . . . . ?
C6 C1 B1 C7 -141.86(17) . . . . ?
C2 C1 B1 N1 -97.20(19) . . . . ?
C6 C1 B1 N1 95.29(19) . . . . ?
C14 C13 B1 C1 26.8(2) . . . . ?
C18 C13 B1 C1 -143.58(16) . . . . ?
C14 C13 B1 C7 143.21(16) . . . . ?
C18 C13 B1 C7 -27.1(2) . . . . ?
C14 C13 B1 N1 -95.44(19) . . . . ?
C18 C13 B1 N1 94.21(19) . . . . ?
C8 C7 B1 C1 141.96(17) . . . . ?
C12 C7 B1 C1 -24.7(2) . . . . ?
C8 C7 B1 C13 25.5(2) . . . . ?
C12 C7 B1 C13 -141.17(17) . . . . ?
C8 C7 B1 N1 -94.80(19) . . . . ?
C12 C7 B1 N1 98.53(19) . . . . ?
C20 N1 B1 C1 60.5(2) . . . . ?
C21 N1 B1 C1 -179.08(16) . . . . ?
C19 N1 B1 C1 -59.5(2) . . . . ?
C20 N1 B1 C13 -179.67(16) . . . . ?
C21 N1 B1 C13 -59.3(2) . . . . ?
C19 N1 B1 C13 60.3(2) . . . . ?
C20 N1 B1 C7 -60.4(2) . . . . ?
C21 N1 B1 C7 60.0(2) . . . . ?
C19 N1 B1 C7 179.60(16) . . . . ?
C20 N1 C19 C20 58.4(2) . . . 2_655 ?
C21 N1 C19 C20 -57.5(2) . . . 2_655 ?
B1 N1 C19 C20 -178.89(17) . . . 2_655 ?
C21 N1 C20 C19 57.8(2) . . . 2_655 ?
C19 N1 C20 C19 -57.94(19) . . . 2_655 ?
B1 N1 C20 C19 179.79(17) . . . 2_655 ?
C20 N1 C21 C21 -58.0(3) . . . 2_655 ?
C19 N1 C21 C21 57.5(3) . . . 2_655 ?
B1 N1 C21 C21 179.2(2) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.069
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_kitamoto20160706
_database_code_depnum_ccdc_archive 'CCDC 1539597'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 B2 N4 O6'
_chemical_formula_weight         812.46

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   'P 21/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                   14.9464(15)
_cell_length_b                   14.1675(14)
_cell_length_c                   19.4407(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4270(10)
_cell_angle_gamma                90.00
_cell_volume                     3927.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7033
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.76

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22063
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8878
_reflns_number_gt                6851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8878
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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
O1 O 0.19154(7) 0.28486(7) 0.73856(5) 0.0192(2) Uani 1 1 d . . .
O2 O 0.40322(7) 0.41801(7) 0.95529(6) 0.0211(2) Uani 1 1 d . . .
O3 O 0.16765(7) 0.19291(7) 0.97173(6) 0.0204(2) Uani 1 1 d . . .
N1 N 0.54598(8) -0.05378(9) 0.90503(7) 0.0198(3) Uani 1 1 d . . .
N2 N 0.36150(8) 0.17105(8) 0.89252(6) 0.0143(2) Uani 1 1 d . . .
C6 C 0.29692(9) 0.29383(10) 0.96746(8) 0.0173(3) Uani 1 1 d . . .
C7 C 0.14265(10) 0.24022(9) 0.78113(8) 0.0166(3) Uani 1 1 d . . .
C8 C 0.18531(9) 0.22619(9) 0.85412(8) 0.0155(3) Uani 1 1 d . . .
C9 C 0.48783(10) 0.01964(10) 0.90301(8) 0.0162(3) Uani 1 1 d . . .
C10 C 0.34080(9) 0.08287(10) 0.90962(8) 0.0159(3) Uani 1 1 d . . .
H1 H 0.2821 0.0726 0.9179 0.019(4) Uiso 1 1 calc R . .
C11 C 0.30887(9) 0.34247(10) 0.84584(8) 0.0161(3) Uani 1 1 d . . .
C12 C 0.13105(10) 0.19423(10) 0.89629(8) 0.0174(3) Uani 1 1 d . . .
C13 C 0.36530(9) 0.41691(10) 0.88011(8) 0.0184(3) Uani 1 1 d . . .
C14 C 0.03946(10) 0.16268(10) 0.86531(9) 0.0206(3) Uani 1 1 d . . .
H2 H 0.0039 0.1372 0.8941 0.033(5) Uiso 1 1 calc R . .
C15 C 0.44638(10) 0.18443(10) 0.88276(8) 0.0179(3) Uani 1 1 d . . .
H3 H 0.4626 0.2462 0.8718 0.019(4) Uiso 1 1 calc R . .
C16 C 0.40007(9) 0.00787(10) 0.91559(8) 0.0163(3) Uani 1 1 d . . .
H4 H 0.3823 -0.0525 0.9283 0.020(4) Uiso 1 1 calc R . .
C17 C 0.34348(11) 0.49283(10) 0.76669(9) 0.0240(3) Uani 1 1 d . . .
H5 H 0.3589 0.5419 0.7389 0.019(4) Uiso 1 1 calc R . .
C18 C 0.26135(9) 0.35033(9) 0.77278(8) 0.0167(3) Uani 1 1 d . . .
C19 C 0.35408(10) 0.37104(10) 0.99635(8) 0.0195(3) Uani 1 1 d . . .
C20 C 0.23681(10) 0.25993(10) 1.00421(8) 0.0192(3) Uani 1 1 d . . .
C21 C 0.51029(10) 0.11318(10) 0.88795(8) 0.0191(3) Uani 1 1 d . . .
H6 H 0.5695 0.1265 0.8815 0.029(5) Uiso 1 1 calc R . .
C22 C 0.00202(10) 0.16975(10) 0.79097(9) 0.0220(3) Uani 1 1 d . . .
H7 H -0.0593 0.1460 0.7687 0.023(4) Uiso 1 1 calc R . .
C23 C 0.27964(10) 0.42362(10) 0.73174(9) 0.0205(3) Uani 1 1 d . . .
H8 H 0.2496 0.4266 0.6813 0.031(5) Uiso 1 1 calc R . .
C24 C 0.30548(11) 0.36369(12) 1.10242(9) 0.0270(4) Uani 1 1 d . . .
H9 H 0.3113 0.3848 1.1499 0.036(5) Uiso 1 1 calc R . .
C25 C 0.51756(10) -0.14883(10) 0.91914(9) 0.0210(3) Uani 1 1 d . . .
H10 H 0.5118 -0.1516 0.9680 0.023(4) Uiso 1 1 calc R . .
H11 H 0.5649 -0.1944 0.9148 0.026(4) Uiso 1 1 calc R . .
H12 H 0.4570 -0.1642 0.8841 0.022(4) Uiso 1 1 calc R . .
C26 C 0.36102(11) 0.40563(11) 1.06434(9) 0.0243(3) Uani 1 1 d . . .
H13 H 0.4022 0.4563 1.0845 0.033(5) Uiso 1 1 calc R . .
C27 C 0.05119(10) 0.21053(10) 0.74769(9) 0.0205(3) Uani 1 1 d . . .
H14 H 0.0232 0.2177 0.6972 0.023(4) Uiso 1 1 calc R . .
C28 C 0.64110(11) -0.03881(12) 0.90230(11) 0.0323(4) Uani 1 1 d . . .
H15 H 0.6393 -0.0036 0.8585 0.047(6) Uiso 1 1 calc R . .
H16 H 0.6715 -0.1000 0.9018 0.054(6) Uiso 1 1 calc R . .
H17 H 0.6766 -0.0028 0.9447 0.052(6) Uiso 1 1 calc R . .
C29 C 0.38521(10) 0.49216(10) 0.84093(9) 0.0221(3) Uani 1 1 d . . .
H18 H 0.4261 0.5415 0.8642 0.041(5) Uiso 1 1 calc R . .
B1 B 0.28933(11) 0.25711(11) 0.89014(9) 0.0148(3) Uani 1 1 d . . .
C31 C 0.24182(11) 0.29177(11) 1.07270(9) 0.0246(3) Uani 1 1 d . . .
H19 H 0.2031 0.2654 1.0986 0.038(5) Uiso 1 1 calc R . .
O4 O -0.10948(7) -0.13917(7) 0.62550(6) 0.0206(2) Uani 1 1 d . . .
N3 N -0.35578(8) -0.18008(8) 0.62453(7) 0.0179(3) Uani 1 1 d . . .
O5 O -0.24475(8) -0.37788(8) 0.74142(7) 0.0304(3) Uani 1 1 d . . .
O6 O -0.34910(7) -0.34759(8) 0.48227(6) 0.0271(3) Uani 1 1 d . . .
N4 N -0.58221(9) -0.01373(10) 0.63473(8) 0.0288(3) Uani 1 1 d . . .
C45 C -0.16079(10) -0.17621(10) 0.55822(8) 0.0181(3) Uani 1 1 d . . .
C46 C -0.18530(10) -0.24691(10) 0.68764(8) 0.0197(3) Uani 1 1 d . . .
C47 C -0.12870(10) -0.15829(11) 0.49934(9) 0.0219(3) Uani 1 1 d . . .
H20 H -0.0764 -0.1181 0.5036 0.029(5) Uiso 1 1 calc R . .
C48 C -0.27864(10) -0.28000(10) 0.48770(9) 0.0212(3) Uani 1 1 d . . .
C49 C -0.23956(9) -0.23178(10) 0.55221(8) 0.0183(3) Uani 1 1 d . . .
C50 C -0.36038(11) -0.14308(11) 0.68698(9) 0.0242(3) Uani 1 1 d . . .
H29 H -0.3106 -0.1561 0.7295 0.031(5) Uiso 1 1 calc R . .
C51 C -0.42817(10) -0.16090(11) 0.56476(9) 0.0220(3) Uani 1 1 d . . .
H30 H -0.4267 -0.1870 0.5201 0.024(4) Uiso 1 1 calc R . .
C52 C -0.50310(10) -0.10605(11) 0.56550(9) 0.0232(3) Uani 1 1 d . . .
H31 H -0.5514 -0.0942 0.5219 0.029(5) Uiso 1 1 calc R . .
C53 C -0.17555(11) -0.20097(11) 0.43402(9) 0.0252(4) Uani 1 1 d . . .
H21 H -0.1565 -0.1869 0.3927 0.035(5) Uiso 1 1 calc R . .
C54 C -0.10911(10) -0.19059(10) 0.68745(8) 0.0197(3) Uani 1 1 d . . .
C55 C -0.30963(10) -0.35655(10) 0.61260(9) 0.0222(3) Uani 1 1 d . . .
C56 C -0.29622(10) -0.41209(11) 0.67311(10) 0.0266(4) Uani 1 1 d . . .
C57 C -0.34726(10) -0.39720(11) 0.54503(10) 0.0257(4) Uani 1 1 d . . .
C58 C -0.09656(11) -0.30814(13) 0.80461(9) 0.0300(4) Uani 1 1 d . . .
H22 H -0.0912 -0.3498 0.8440 0.034(5) Uiso 1 1 calc R . .
C59 C -0.50901(10) -0.06686(10) 0.63098(9) 0.0230(3) Uani 1 1 d . . .
C60 C -0.24924(10) -0.26352(12) 0.42734(9) 0.0256(4) Uani 1 1 d . . .
H23 H -0.2787 -0.2941 0.3828 0.033(5) Uiso 1 1 calc R . .
C61 C -0.43273(11) -0.08781(11) 0.69272(10) 0.0274(4) Uani 1 1 d . . .
H32 H -0.4319 -0.0633 0.7384 0.034(5) Uiso 1 1 calc R . .
C62 C -0.02957(11) -0.18539(12) 0.74699(9) 0.0254(4) Uani 1 1 d . . .
H24 H 0.0205 -0.1437 0.7477 0.025(5) Uiso 1 1 calc R . .
C63 C -0.02586(11) -0.24364(13) 0.80572(9) 0.0309(4) Uani 1 1 d . . .
H25 H 0.0266 -0.2391 0.8478 0.035(5) Uiso 1 1 calc R . .
C64 C -0.17516(10) -0.30994(12) 0.74437(9) 0.0247(3) Uani 1 1 d . . .
C65 C -0.38259(11) -0.48895(12) 0.53761(12) 0.0342(4) Uani 1 1 d . . .
H26 H -0.4096 -0.5161 0.4914 0.043(6) Uiso 1 1 calc R . .
C66 C -0.65730(11) 0.01111(12) 0.56983(11) 0.0326(4) Uani 1 1 d . . .
H33 H -0.6319 0.0503 0.5385 0.086(9) Uiso 1 1 calc R . .
H34 H -0.7060 0.0463 0.5832 0.072(8) Uiso 1 1 calc R . .
H35 H -0.6844 -0.0466 0.5441 0.068(7) Uiso 1 1 calc R . .
C67 C -0.33282(12) -0.50354(12) 0.66818(12) 0.0369(5) Uani 1 1 d . . .
H27 H -0.3276 -0.5401 0.7101 0.035(5) Uiso 1 1 calc R . .
C68 C -0.37708(12) -0.53906(12) 0.59971(13) 0.0397(5) Uani 1 1 d . . .
H28 H -0.4045 -0.6001 0.5955 0.040(5) Uiso 1 1 calc R . .
B2 B -0.27340(11) -0.25148(11) 0.61969(10) 0.0178(3) Uani 1 1 d . . .
C70 C -0.58944(13) 0.01815(13) 0.70418(11) 0.0354(4) Uani 1 1 d . . .
H36 H -0.5857 -0.0364 0.7359 0.049(6) Uiso 1 1 calc R . .
H37 H -0.6495 0.0505 0.6971 0.060(7) Uiso 1 1 calc R . .
H38 H -0.5379 0.0618 0.7262 0.041(5) 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
O1 C18 1.4057(17) . ?
O1 C7 1.4075(17) . ?
O2 C13 1.4006(18) . ?
O2 C19 1.4038(19) . ?
O3 C12 1.4036(18) . ?
O3 C20 1.4063(17) . ?
N1 C9 1.3486(18) . ?
N1 C28 1.4540(19) . ?
N1 C25 1.4625(19) . ?
N2 C15 1.3511(18) . ?
N2 C10 1.3522(18) . ?
N2 B1 1.6195(19) . ?
C6 C20 1.390(2) . ?
C6 C19 1.398(2) . ?
C6 B1 1.562(2) . ?
C7 C8 1.385(2) . ?
C7 C27 1.391(2) . ?
C8 C12 1.390(2) . ?
C8 B1 1.564(2) . ?
C9 C16 1.414(2) . ?
C9 C21 1.419(2) . ?
C10 C16 1.3659(19) . ?
C10 H1 0.9500 . ?
C11 C18 1.389(2) . ?
C11 C13 1.3896(19) . ?
C11 B1 1.562(2) . ?
C12 C14 1.394(2) . ?
C13 C29 1.393(2) . ?
C14 C22 1.388(2) . ?
C14 H2 0.9500 . ?
C15 C21 1.373(2) . ?
C15 H3 0.9500 . ?
C16 H4 0.9500 . ?
C17 C29 1.390(2) . ?
C17 C23 1.395(2) . ?
C17 H5 0.9500 . ?
C18 C23 1.386(2) . ?
C19 C26 1.384(2) . ?
C20 C31 1.387(2) . ?
C21 H6 0.9500 . ?
C22 C27 1.397(2) . ?
C22 H7 0.9500 . ?
C23 H8 0.9500 . ?
C24 C31 1.396(2) . ?
C24 C26 1.399(2) . ?
C24 H9 0.9500 . ?
C25 H10 0.9800 . ?
C25 H11 0.9800 . ?
C25 H12 0.9800 . ?
C26 H13 0.9500 . ?
C27 H14 0.9500 . ?
C28 H15 0.9800 . ?
C28 H16 0.9800 . ?
C28 H17 0.9800 . ?
C29 H18 0.9500 . ?
C31 H19 0.9500 . ?
O4 C45 1.4048(18) . ?
O4 C54 1.4061(19) . ?
N3 C50 1.343(2) . ?
N3 C51 1.3571(19) . ?
N3 B2 1.6179(19) . ?
O5 C64 1.4056(19) . ?
O5 C56 1.407(2) . ?
O6 C57 1.401(2) . ?
O6 C48 1.4037(18) . ?
N4 C59 1.3478(19) . ?
N4 C70 1.458(2) . ?
N4 C66 1.458(2) . ?
C45 C47 1.390(2) . ?
C45 C49 1.392(2) . ?
C46 C54 1.391(2) . ?
C46 C64 1.392(2) . ?
C46 B2 1.562(2) . ?
C47 C53 1.391(2) . ?
C47 H20 0.9500 . ?
C48 C60 1.390(2) . ?
C48 C49 1.394(2) . ?
C49 B2 1.566(2) . ?
C50 C61 1.367(2) . ?
C50 H29 0.9500 . ?
C51 C52 1.367(2) . ?
C51 H30 0.9500 . ?
C52 C59 1.416(2) . ?
C52 H31 0.9500 . ?
C53 C60 1.389(2) . ?
C53 H21 0.9500 . ?
C54 C62 1.391(2) . ?
C55 C56 1.379(2) . ?
C55 C57 1.390(2) . ?
C55 B2 1.576(2) . ?
C56 C67 1.398(2) . ?
C57 C65 1.394(2) . ?
C58 C64 1.389(2) . ?
C58 C63 1.392(2) . ?
C58 H22 0.9500 . ?
C59 C61 1.417(2) . ?
C60 H23 0.9500 . ?
C61 H32 0.9500 . ?
C62 C63 1.396(2) . ?
C62 H24 0.9500 . ?
C63 H25 0.9500 . ?
C65 C68 1.381(3) . ?
C65 H26 0.9500 . ?
C66 H33 0.9800 . ?
C66 H34 0.9800 . ?
C66 H35 0.9800 . ?
C67 C68 1.391(3) . ?
C67 H27 0.9500 . ?
C68 H28 0.9500 . ?
C70 H36 0.9800 . ?
C70 H37 0.9800 . ?
C70 H38 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O1 C7 117.43(11) . . ?
C13 O2 C19 118.10(11) . . ?
C12 O3 C20 117.66(11) . . ?
C9 N1 C28 121.01(13) . . ?
C9 N1 C25 119.66(12) . . ?
C28 N1 C25 118.90(12) . . ?
C15 N2 C10 117.24(12) . . ?
C15 N2 B1 122.39(11) . . ?
C10 N2 B1 120.21(11) . . ?
C20 C6 C19 118.36(14) . . ?
C20 C6 B1 120.49(13) . . ?
C19 C6 B1 120.45(13) . . ?
C8 C7 C27 121.45(14) . . ?
C8 C7 O1 120.41(12) . . ?
C27 C7 O1 118.14(13) . . ?
C7 C8 C12 118.69(13) . . ?
C7 C8 B1 120.63(13) . . ?
C12 C8 B1 120.28(13) . . ?
N1 C9 C16 121.80(13) . . ?
N1 C9 C21 122.42(13) . . ?
C16 C9 C21 115.78(13) . . ?
N2 C10 C16 123.32(13) . . ?
N2 C10 H1 118.3 . . ?
C16 C10 H1 118.3 . . ?
C18 C11 C13 118.71(13) . . ?
C18 C11 B1 120.20(12) . . ?
C13 C11 B1 120.66(13) . . ?
C8 C12 C14 121.36(14) . . ?
C8 C12 O3 120.45(12) . . ?
C14 C12 O3 118.18(13) . . ?
C11 C13 C29 121.13(15) . . ?
C11 C13 O2 120.44(13) . . ?
C29 C13 O2 118.43(13) . . ?
C22 C14 C12 117.66(14) . . ?
C22 C14 H2 121.2 . . ?
C12 C14 H2 121.2 . . ?
N2 C15 C21 123.26(13) . . ?
N2 C15 H3 118.4 . . ?
C21 C15 H3 118.4 . . ?
C10 C16 C9 120.33(13) . . ?
C10 C16 H4 119.8 . . ?
C9 C16 H4 119.8 . . ?
C29 C17 C23 121.99(14) . . ?
C29 C17 H5 119.0 . . ?
C23 C17 H5 119.0 . . ?
C23 C18 C11 121.35(13) . . ?
C23 C18 O1 117.93(13) . . ?
C11 C18 O1 120.72(12) . . ?
C26 C19 C6 121.52(15) . . ?
C26 C19 O2 118.22(13) . . ?
C6 C19 O2 120.21(13) . . ?
C31 C20 C6 121.58(14) . . ?
C31 C20 O3 118.15(14) . . ?
C6 C20 O3 120.25(13) . . ?
C15 C21 C9 119.97(13) . . ?
C15 C21 H6 120.0 . . ?
C9 C21 H6 120.0 . . ?
C14 C22 C27 122.41(13) . . ?
C14 C22 H7 118.8 . . ?
C27 C22 H7 118.8 . . ?
C18 C23 C17 118.06(14) . . ?
C18 C23 H8 121.0 . . ?
C17 C23 H8 121.0 . . ?
C31 C24 C26 122.00(15) . . ?
C31 C24 H9 119.0 . . ?
C26 C24 H9 119.0 . . ?
N1 C25 H10 109.5 . . ?
N1 C25 H11 109.5 . . ?
H10 C25 H11 109.5 . . ?
N1 C25 H12 109.5 . . ?
H10 C25 H12 109.5 . . ?
H11 C25 H12 109.5 . . ?
C19 C26 C24 117.91(14) . . ?
C19 C26 H13 121.0 . . ?
C24 C26 H13 121.0 . . ?
C7 C27 C22 117.65(14) . . ?
C7 C27 H14 121.2 . . ?
C22 C27 H14 121.2 . . ?
N1 C28 H15 109.5 . . ?
N1 C28 H16 109.5 . . ?
H15 C28 H16 109.5 . . ?
N1 C28 H17 109.5 . . ?
H15 C28 H17 109.5 . . ?
H16 C28 H17 109.5 . . ?
C17 C29 C13 118.02(14) . . ?
C17 C29 H18 121.0 . . ?
C13 C29 H18 121.0 . . ?
C11 B1 C6 107.52(12) . . ?
C11 B1 C8 107.14(12) . . ?
C6 B1 C8 107.46(12) . . ?
C11 B1 N2 111.45(11) . . ?
C6 B1 N2 111.56(11) . . ?
C8 B1 N2 111.47(11) . . ?
C20 C31 C24 117.98(15) . . ?
C20 C31 H19 121.0 . . ?
C24 C31 H19 121.0 . . ?
C45 O4 C54 117.71(11) . . ?
C50 N3 C51 116.89(13) . . ?
C50 N3 B2 122.85(13) . . ?
C51 N3 B2 120.07(13) . . ?
C64 O5 C56 117.60(12) . . ?
C57 O6 C48 117.27(12) . . ?
C59 N4 C70 120.64(15) . . ?
C59 N4 C66 120.98(15) . . ?
C70 N4 C66 118.36(13) . . ?
C47 C45 C49 121.72(14) . . ?
C47 C45 O4 118.13(13) . . ?
C49 C45 O4 120.11(13) . . ?
C54 C46 C64 118.37(14) . . ?
C54 C46 B2 120.32(14) . . ?
C64 C46 B2 120.50(14) . . ?
C45 C47 C53 117.94(14) . . ?
C45 C47 H20 121.0 . . ?
C53 C47 H20 121.0 . . ?
C60 C48 C49 121.59(14) . . ?
C60 C48 O6 118.08(14) . . ?
C49 C48 O6 120.32(14) . . ?
C45 C49 C48 117.96(14) . . ?
C45 C49 B2 120.52(13) . . ?
C48 C49 B2 120.87(13) . . ?
N3 C50 C61 123.61(15) . . ?
N3 C50 H29 118.2 . . ?
C61 C50 H29 118.2 . . ?
N3 C51 C52 123.41(15) . . ?
N3 C51 H30 118.3 . . ?
C52 C51 H30 118.3 . . ?
C51 C52 C59 120.30(15) . . ?
C51 C52 H31 119.9 . . ?
C59 C52 H31 119.9 . . ?
C60 C53 C47 122.06(15) . . ?
C60 C53 H21 119.0 . . ?
C47 C53 H21 119.0 . . ?
C62 C54 C46 121.63(15) . . ?
C62 C54 O4 117.94(14) . . ?
C46 C54 O4 120.40(13) . . ?
C56 C55 C57 118.96(15) . . ?
C56 C55 B2 120.39(15) . . ?
C57 C55 B2 120.36(15) . . ?
C55 C56 C67 121.08(17) . . ?
C55 C56 O5 120.49(14) . . ?
C67 C56 O5 118.43(16) . . ?
C55 C57 C65 121.18(17) . . ?
C55 C57 O6 120.80(13) . . ?
C65 C57 O6 118.01(16) . . ?
C64 C58 C63 118.15(16) . . ?
C64 C58 H22 120.9 . . ?
C63 C58 H22 120.9 . . ?
N4 C59 C52 122.55(15) . . ?
N4 C59 C61 122.08(15) . . ?
C52 C59 C61 115.37(14) . . ?
C53 C60 C48 118.06(15) . . ?
C53 C60 H23 121.0 . . ?
C48 C60 H23 121.0 . . ?
C50 C61 C59 120.41(16) . . ?
C50 C61 H32 119.8 . . ?
C59 C61 H32 119.8 . . ?
C54 C62 C63 117.64(15) . . ?
C54 C62 H24 121.2 . . ?
C63 C62 H24 121.2 . . ?
C58 C63 C62 122.08(15) . . ?
C58 C63 H25 119.0 . . ?
C62 C63 H25 119.0 . . ?
C58 C64 C46 121.35(15) . . ?
C58 C64 O5 118.41(15) . . ?
C46 C64 O5 120.23(14) . . ?
C68 C65 C57 117.85(18) . . ?
C68 C65 H26 121.1 . . ?
C57 C65 H26 121.1 . . ?
N4 C66 H33 109.5 . . ?
N4 C66 H34 109.5 . . ?
H33 C66 H34 109.5 . . ?
N4 C66 H35 109.5 . . ?
H33 C66 H35 109.5 . . ?
H34 C66 H35 109.5 . . ?
C68 C67 C56 117.70(18) . . ?
C68 C67 H27 121.1 . . ?
C56 C67 H27 121.1 . . ?
C65 C68 C67 122.49(16) . . ?
C65 C68 H28 118.8 . . ?
C67 C68 H28 118.8 . . ?
C46 B2 C49 107.40(12) . . ?
C46 B2 C55 107.08(13) . . ?
C49 B2 C55 106.48(13) . . ?
C46 B2 N3 112.85(12) . . ?
C49 B2 N3 112.31(12) . . ?
C55 B2 N3 110.37(11) . . ?
N4 C70 H36 109.5 . . ?
N4 C70 H37 109.5 . . ?
H36 C70 H37 109.5 . . ?
N4 C70 H38 109.5 . . ?
H36 C70 H38 109.5 . . ?
H37 C70 H38 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O1 C7 C8 -28.57(18) . . . . ?
C18 O1 C7 C27 151.76(12) . . . . ?
C27 C7 C8 C12 -9.3(2) . . . . ?
O1 C7 C8 C12 171.01(12) . . . . ?
C27 C7 C8 B1 177.97(13) . . . . ?
O1 C7 C8 B1 -1.7(2) . . . . ?
C28 N1 C9 C16 -171.08(15) . . . . ?
C25 N1 C9 C16 1.3(2) . . . . ?
C28 N1 C9 C21 9.2(2) . . . . ?
C25 N1 C9 C21 -178.51(14) . . . . ?
C15 N2 C10 C16 -1.6(2) . . . . ?
B1 N2 C10 C16 -177.16(13) . . . . ?
C7 C8 C12 C14 9.9(2) . . . . ?
B1 C8 C12 C14 -177.36(13) . . . . ?
C7 C8 C12 O3 -170.16(12) . . . . ?
B1 C8 C12 O3 2.6(2) . . . . ?
C20 O3 C12 C8 28.58(18) . . . . ?
C20 O3 C12 C14 -151.49(13) . . . . ?
C18 C11 C13 C29 -9.2(2) . . . . ?
B1 C11 C13 C29 178.26(13) . . . . ?
C18 C11 C13 O2 170.54(12) . . . . ?
B1 C11 C13 O2 -2.0(2) . . . . ?
C19 O2 C13 C11 -28.00(18) . . . . ?
C19 O2 C13 C29 151.72(13) . . . . ?
C8 C12 C14 C22 -4.0(2) . . . . ?
O3 C12 C14 C22 176.11(12) . . . . ?
C10 N2 C15 C21 1.4(2) . . . . ?
B1 N2 C15 C21 176.81(13) . . . . ?
N2 C10 C16 C9 -0.7(2) . . . . ?
N1 C9 C16 C10 -176.73(14) . . . . ?
C21 C9 C16 C10 3.0(2) . . . . ?
C13 C11 C18 C23 9.6(2) . . . . ?
B1 C11 C18 C23 -177.81(13) . . . . ?
C13 C11 C18 O1 -169.05(12) . . . . ?
B1 C11 C18 O1 3.5(2) . . . . ?
C7 O1 C18 C23 -151.05(13) . . . . ?
C7 O1 C18 C11 27.64(18) . . . . ?
C20 C6 C19 C26 8.7(2) . . . . ?
B1 C6 C19 C26 179.15(13) . . . . ?
C20 C6 C19 O2 -168.69(12) . . . . ?
B1 C6 C19 O2 1.78(19) . . . . ?
C13 O2 C19 C26 -149.38(13) . . . . ?
C13 O2 C19 C6 28.08(18) . . . . ?
C19 C6 C20 C31 -9.2(2) . . . . ?
B1 C6 C20 C31 -179.65(13) . . . . ?
C19 C6 C20 O3 169.70(12) . . . . ?
B1 C6 C20 O3 -0.8(2) . . . . ?
C12 O3 C20 C31 149.40(13) . . . . ?
C12 O3 C20 C6 -29.52(18) . . . . ?
N2 C15 C21 C9 1.1(2) . . . . ?
N1 C9 C21 C15 176.51(14) . . . . ?
C16 C9 C21 C15 -3.3(2) . . . . ?
C12 C14 C22 C27 -2.8(2) . . . . ?
C11 C18 C23 C17 -3.7(2) . . . . ?
O1 C18 C23 C17 175.00(13) . . . . ?
C29 C17 C23 C18 -2.9(2) . . . . ?
C6 C19 C26 C24 -2.9(2) . . . . ?
O2 C19 C26 C24 174.48(12) . . . . ?
C31 C24 C26 C19 -2.6(2) . . . . ?
C8 C7 C27 C22 2.9(2) . . . . ?
O1 C7 C27 C22 -177.48(12) . . . . ?
C14 C22 C27 C7 3.4(2) . . . . ?
C23 C17 C29 C13 3.2(2) . . . . ?
C11 C13 C29 C17 2.9(2) . . . . ?
O2 C13 C29 C17 -176.83(12) . . . . ?
C18 C11 B1 C6 -144.76(13) . . . . ?
C13 C11 B1 C6 27.69(17) . . . . ?
C18 C11 B1 C8 -29.50(17) . . . . ?
C13 C11 B1 C8 142.94(13) . . . . ?
C18 C11 B1 N2 92.69(15) . . . . ?
C13 C11 B1 N2 -94.86(15) . . . . ?
C20 C6 B1 C11 142.78(13) . . . . ?
C19 C6 B1 C11 -27.48(17) . . . . ?
C20 C6 B1 C8 27.74(17) . . . . ?
C19 C6 B1 C8 -142.53(13) . . . . ?
C20 C6 B1 N2 -94.74(15) . . . . ?
C19 C6 B1 N2 95.00(15) . . . . ?
C7 C8 B1 C11 28.66(18) . . . . ?
C12 C8 B1 C11 -143.93(13) . . . . ?
C7 C8 B1 C6 143.96(13) . . . . ?
C12 C8 B1 C6 -28.63(17) . . . . ?
C7 C8 B1 N2 -93.52(15) . . . . ?
C12 C8 B1 N2 93.89(15) . . . . ?
C15 N2 B1 C11 23.56(18) . . . . ?
C10 N2 B1 C11 -161.12(12) . . . . ?
C15 N2 B1 C6 -96.64(15) . . . . ?
C10 N2 B1 C6 78.68(16) . . . . ?
C15 N2 B1 C8 143.22(13) . . . . ?
C10 N2 B1 C8 -41.45(18) . . . . ?
C6 C20 C31 C24 3.9(2) . . . . ?
O3 C20 C31 C24 -174.98(12) . . . . ?
C26 C24 C31 C20 2.1(2) . . . . ?
C54 O4 C45 C47 -148.62(13) . . . . ?
C54 O4 C45 C49 29.26(18) . . . . ?
C49 C45 C47 C53 -2.6(2) . . . . ?
O4 C45 C47 C53 175.23(12) . . . . ?
C57 O6 C48 C60 149.34(13) . . . . ?
C57 O6 C48 C49 -30.27(18) . . . . ?
C47 C45 C49 C48 8.6(2) . . . . ?
O4 C45 C49 C48 -169.24(12) . . . . ?
C47 C45 C49 B2 179.41(13) . . . . ?
O4 C45 C49 B2 1.6(2) . . . . ?
C60 C48 C49 C45 -9.0(2) . . . . ?
O6 C48 C49 C45 170.57(12) . . . . ?
C60 C48 C49 B2 -179.84(13) . . . . ?
O6 C48 C49 B2 -0.2(2) . . . . ?
C51 N3 C50 C61 -0.4(2) . . . . ?
B2 N3 C50 C61 -175.43(14) . . . . ?
C50 N3 C51 C52 0.7(2) . . . . ?
B2 N3 C51 C52 175.84(14) . . . . ?
N3 C51 C52 C59 -0.9(2) . . . . ?
C45 C47 C53 C60 -3.2(2) . . . . ?
C64 C46 C54 C62 -10.0(2) . . . . ?
B2 C46 C54 C62 -179.72(14) . . . . ?
C64 C46 C54 O4 168.01(13) . . . . ?
B2 C46 C54 O4 -1.7(2) . . . . ?
C45 O4 C54 C62 148.80(13) . . . . ?
C45 O4 C54 C46 -29.28(18) . . . . ?
C57 C55 C56 C67 -10.0(2) . . . . ?
B2 C55 C56 C67 176.15(14) . . . . ?
C57 C55 C56 O5 169.66(13) . . . . ?
B2 C55 C56 O5 -4.2(2) . . . . ?
C64 O5 C56 C55 -28.00(19) . . . . ?
C64 O5 C56 C67 151.69(14) . . . . ?
C56 C55 C57 C65 8.4(2) . . . . ?
B2 C55 C57 C65 -177.79(13) . . . . ?
C56 C55 C57 O6 -170.38(13) . . . . ?
B2 C55 C57 O6 3.5(2) . . . . ?
C48 O6 C57 C55 28.58(19) . . . . ?
C48 O6 C57 C65 -150.20(13) . . . . ?
C70 N4 C59 C52 174.49(15) . . . . ?
C66 N4 C59 C52 -3.8(2) . . . . ?
C70 N4 C59 C61 -5.1(2) . . . . ?
C66 N4 C59 C61 176.59(15) . . . . ?
C51 C52 C59 N4 -178.80(15) . . . . ?
C51 C52 C59 C61 0.8(2) . . . . ?
C47 C53 C60 C48 2.8(2) . . . . ?
C49 C48 C60 C53 3.5(2) . . . . ?
O6 C48 C60 C53 -176.08(13) . . . . ?
N3 C50 C61 C59 0.4(3) . . . . ?
N4 C59 C61 C50 179.04(15) . . . . ?
C52 C59 C61 C50 -0.6(2) . . . . ?
C46 C54 C62 C63 4.2(2) . . . . ?
O4 C54 C62 C63 -173.88(13) . . . . ?
C64 C58 C63 C62 -3.7(2) . . . . ?
C54 C62 C63 C58 2.8(2) . . . . ?
C63 C58 C64 C46 -2.4(2) . . . . ?
C63 C58 C64 O5 177.04(14) . . . . ?
C54 C46 C64 C58 9.1(2) . . . . ?
B2 C46 C64 C58 178.79(14) . . . . ?
C54 C46 C64 O5 -170.37(13) . . . . ?
B2 C46 C64 O5 -0.7(2) . . . . ?
C56 O5 C64 C58 -148.91(15) . . . . ?
C56 O5 C64 C46 30.56(19) . . . . ?
C55 C57 C65 C68 -1.4(2) . . . . ?
O6 C57 C65 C68 177.34(13) . . . . ?
C55 C56 C67 C68 4.7(2) . . . . ?
O5 C56 C67 C68 -174.99(14) . . . . ?
C57 C65 C68 C67 -4.1(2) . . . . ?
C56 C67 C68 C65 2.5(2) . . . . ?
C54 C46 B2 C49 28.30(18) . . . . ?
C64 C46 B2 C49 -141.20(14) . . . . ?
C54 C46 B2 C55 142.34(14) . . . . ?
C64 C46 B2 C55 -27.16(19) . . . . ?
C54 C46 B2 N3 -96.01(16) . . . . ?
C64 C46 B2 N3 94.49(16) . . . . ?
C45 C49 B2 C46 -28.30(18) . . . . ?
C48 C49 B2 C46 142.27(13) . . . . ?
C45 C49 B2 C55 -142.74(13) . . . . ?
C48 C49 B2 C55 27.83(18) . . . . ?
C45 C49 B2 N3 96.34(15) . . . . ?
C48 C49 B2 N3 -93.09(16) . . . . ?
C56 C55 B2 C46 29.67(18) . . . . ?
C57 C55 B2 C46 -144.08(14) . . . . ?
C56 C55 B2 C49 144.32(14) . . . . ?
C57 C55 B2 C49 -29.43(17) . . . . ?
C56 C55 B2 N3 -93.53(16) . . . . ?
C57 C55 B2 N3 92.72(16) . . . . ?
C50 N3 B2 C46 -18.82(19) . . . . ?
C51 N3 B2 C46 166.35(13) . . . . ?
C50 N3 B2 C49 -140.39(14) . . . . ?
C51 N3 B2 C49 44.78(18) . . . . ?
C50 N3 B2 C55 100.95(16) . . . . ?
C51 N3 B2 C55 -73.88(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_kitamoto20161017
_database_code_depnum_ccdc_archive 'CCDC 1539599'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H46 B N O3'
_chemical_formula_weight         563.56

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           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'

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

_cell_length_a                   17.996(3)
_cell_length_b                   8.2540(16)
_cell_length_c                   10.502(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1560.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(3)
_cell_measurement_reflns_used    3041
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.51

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8774
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3565
_reflns_number_gt                2681
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The part (C16A-N) was defined as a disordered 
 cyclohexane molecule. This crystal crystallized
 from a cyclohexane-toluene solution.
;

_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)+(0.1938P)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    constr
_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   2(2)
_refine_ls_number_reflns         3565
_refine_ls_number_parameters     204
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2337
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
C1 C 0.43348(18) 0.4204(4) 0.7367(3) 0.0542(7) Uani 1 1 d . . .
C2 C 0.42996(14) 0.3745(3) 0.6101(3) 0.0437(6) Uani 1 1 d . . .
C3 C 0.36765(14) 0.4210(3) 0.5422(4) 0.0536(6) Uani 1 1 d . . .
C4 C 0.30647(19) 0.4897(5) 0.6011(5) 0.0765(10) Uani 1 1 d . . .
H10 H 0.2638 0.5162 0.5540 0.092 Uiso 1 1 calc R . .
C5 C 0.3094(2) 0.5181(5) 0.7288(5) 0.0810(11) Uani 1 1 d . . .
H11 H 0.2670 0.5588 0.7702 0.097 Uiso 1 1 calc R . .
C6 C 0.3727(2) 0.4889(5) 0.7992(4) 0.0743(10) Uani 1 1 d . . .
H12 H 0.3749 0.5143 0.8864 0.089 Uiso 1 1 calc R . .
O1 O 0.5000 0.4027(4) 0.8052(3) 0.0612(8) Uani 1 2 d S . .
B1 B 0.5000 0.3030(4) 0.5408(4) 0.0408(7) Uani 1 2 d S . .
O2 O 0.36683(11) 0.4034(3) 0.4097(2) 0.0605(6) Uani 1 1 d . . .
C7 C 0.5000 0.3754(4) 0.4031(3) 0.0444(7) Uani 1 2 d S . .
C8 C 0.43399(18) 0.4207(4) 0.3446(3) 0.0533(7) Uani 1 1 d . . .
C9 C 0.4336(2) 0.4885(5) 0.2237(4) 0.0767(10) Uani 1 1 d . . .
H13 H 0.3886 0.5151 0.1831 0.092 Uiso 1 1 calc R . .
C10 C 0.5000 0.5156(6) 0.1655(5) 0.0782(15) Uani 1 2 d S . .
H14 H 0.5000 0.5546 0.0814 0.094 Uiso 1 2 calc SR . .
N1 N 0.5000 0.1021(3) 0.5410(3) 0.0428(6) Uani 1 2 d S . .
C11 C 0.4333(2) 0.0377(4) 0.4750(5) 0.0773(11) Uani 1 1 d . . .
H1 H 0.4324 0.0778 0.3872 0.093 Uiso 1 1 calc R . .
H2 H 0.3885 0.0773 0.5181 0.093 Uiso 1 1 calc R . .
C12 C 0.4326(3) -0.1470(5) 0.4739(6) 0.0964(14) Uani 1 1 d . . .
H3 H 0.3876 -0.1865 0.5164 0.116 Uiso 1 1 calc R . .
H4 H 0.4319 -0.1859 0.3857 0.116 Uiso 1 1 calc R . .
C13 C 0.5000 -0.2117(5) 0.5409(6) 0.0678(11) Uani 1 2 d S . .
H5 H 0.5000 -0.3316 0.5406 0.081 Uiso 1 2 calc SR . .
C14 C 0.5000 -0.1479(6) 0.6742(6) 0.0937(19) Uani 1 2 d S . .
H6 H 0.5441 -0.1876 0.7193 0.112 Uiso 0.50 1 calc PR . .
H7 H 0.4559 -0.1876 0.7193 0.112 Uiso 0.50 1 calc PR . .
C15 C 0.5000 0.0375(5) 0.6743(5) 0.0769(16) Uani 1 2 d S . .
H8 H 0.4559 0.0770 0.7194 0.092 Uiso 0.50 1 calc PR . .
H9 H 0.5441 0.0770 0.7194 0.092 Uiso 0.50 1 calc PR . .
C16J C 0.2740(13) -0.072(3) 0.968(2) 0.151(7) Uiso 0.40 1 d P . .
C16G C 0.3294(11) 0.093(2) 1.1554(19) 0.145(6) Uiso 0.45 1 d P . .
C16C C 0.4032(12) 0.074(3) 0.987(2) 0.143(6) Uiso 0.40 1 d P . .
C16L C 0.3270(13) -0.085(3) 1.163(2) 0.160(7) Uiso 0.45 1 d P . .
C16N C 0.4004(14) -0.075(3) 0.983(3) 0.158(7) Uiso 0.40 1 d P . .
C16E C 0.2698(11) 0.049(3) 0.9573(19) 0.133(6) Uiso 0.40 1 d P . .
C16B C 0.3342(12) -0.168(3) 1.030(2) 0.184(6) Uiso 0.50 1 d P . .
C16I C 0.3415(10) -0.067(2) 0.910(2) 0.135(5) Uiso 0.45 1 d P . .
C16H C 0.3965(10) 0.067(2) 1.1166(16) 0.116(4) Uiso 0.40 1 d P . .
C16D C 0.3389(10) 0.070(2) 0.9117(19) 0.132(5) Uiso 0.45 1 d P . .
C16A C 0.3416(14) 0.169(3) 1.027(3) 0.209(8) Uiso 0.50 1 d P . .
C16K C 0.2671(12) -0.069(2) 1.097(2) 0.130(5) Uiso 0.40 1 d P . .
C16M C 0.3918(14) -0.075(3) 1.121(2) 0.147(7) Uiso 0.40 1 d P . .
C16F C 0.2668(13) 0.091(3) 1.081(2) 0.154(7) Uiso 0.40 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(4) . ?
C1 C6 1.395(5) . ?
C1 O1 1.405(4) . ?
C2 C3 1.383(4) . ?
C2 B1 1.571(3) . ?
C3 C4 1.385(5) . ?
C3 O2 1.399(4) . ?
C4 C5 1.362(7) . ?
C4 H10 0.9400 . ?
C5 C6 1.380(6) . ?
C5 H11 0.9400 . ?
C6 H12 0.9400 . ?
O1 C1 1.404(4) 3_655 ?
B1 C7 1.565(6) . ?
B1 C2 1.570(3) 3_655 ?
B1 N1 1.658(4) . ?
O2 C8 1.396(4) . ?
C7 C8 1.389(4) . ?
C7 C8 1.389(4) 3_655 ?
C8 C9 1.387(5) . ?
C9 C10 1.361(5) . ?
C9 H13 0.9400 . ?
C10 C9 1.362(5) 3_655 ?
C10 H14 0.9400 . ?
N1 C11 1.485(4) . ?
N1 C11 1.485(4) 3_655 ?
N1 C15 1.498(6) . ?
C11 C12 1.524(5) . ?
C11 H1 0.9800 . ?
C11 H2 0.9800 . ?
C12 C13 1.501(5) . ?
C12 H3 0.9800 . ?
C12 H4 0.9800 . ?
C13 C14 1.496(8) . ?
C13 C12 1.501(5) 3_655 ?
C13 H5 0.9900 . ?
C14 C15 1.530(7) . ?
C14 H6 0.9800 . ?
C14 H7 0.9800 . ?
C15 H8 0.9800 . ?
C15 H9 0.9800 . ?
C16J C16E 1.01(3) . ?
C16J C16I 1.36(3) . ?
C16J C16K 1.36(3) . ?
C16J C16B 1.49(3) . ?
C16J C16D 1.76(3) . ?
C16J C16F 1.80(4) . ?
C16G C16H 1.29(2) . ?
C16G C16F 1.37(3) . ?
C16G C16L 1.47(3) . ?
C16G C16A 1.51(3) . ?
C16G C16M 1.82(3) . ?
C16G C16K 1.85(3) . ?
C16C C16N 1.23(3) . ?
C16C C16H 1.37(2) . ?
C16C C16D 1.40(3) . ?
C16C C16A 1.42(3) . ?
C16C C16I 1.80(3) . ?
C16C C16M 1.88(3) . ?
C16L C16M 1.25(3) . ?
C16L C16K 1.28(3) . ?
C16L C16B 1.55(3) . ?
C16L C16H 1.84(3) . ?
C16L C16F 2.00(3) . ?
C16N C16I 1.31(3) . ?
C16N C16M 1.45(3) . ?
C16N C16B 1.50(3) . ?
C16N C16D 1.80(3) . ?
C16N C16H 1.82(3) . ?
C16E C16D 1.34(2) . ?
C16E C16F 1.35(3) . ?
C16E C16I 1.68(3) . ?
C16E C16K 1.77(3) . ?
C16E C16A 1.78(3) . ?
C16B C16I 1.52(3) . ?
C16B C16M 1.60(3) . ?
C16B C16K 1.62(3) . ?
C16I C16D 1.13(2) . ?
C16H C16M 1.17(3) . ?
C16H C16A 1.60(3) . ?
C16D C16A 1.46(3) . ?
C16A C16F 1.60(3) . ?
C16K C16F 1.33(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.8(3) . . ?
C2 C1 O1 120.2(3) . . ?
C6 C1 O1 117.9(3) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 B1 121.1(3) . . ?
C1 C2 B1 120.7(3) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 O2 119.5(2) . . ?
C4 C3 O2 118.6(3) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H10 120.7 . . ?
C3 C4 H10 120.7 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H11 119.0 . . ?
C6 C5 H11 119.0 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 H12 121.1 . . ?
C1 C6 H12 121.1 . . ?
C1 O1 C1 116.9(3) 3_655 . ?
C7 B1 C2 106.5(2) . 3_655 ?
C7 B1 C2 106.52(19) . . ?
C2 B1 C2 106.7(3) 3_655 . ?
C7 B1 N1 112.5(3) . . ?
C2 B1 N1 112.05(19) 3_655 . ?
C2 B1 N1 112.05(19) . . ?
C8 O2 C3 117.9(2) . . ?
C8 C7 C8 117.6(4) . 3_655 ?
C8 C7 B1 120.78(19) . . ?
C8 C7 B1 120.78(19) 3_655 . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 O2 119.0(3) . . ?
C7 C8 O2 119.8(3) . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 H13 120.9 . . ?
C8 C9 H13 120.9 . . ?
C9 C10 C9 122.9(4) . 3_655 ?
C9 C10 H14 118.6 . . ?
C9 C10 H14 118.6 3_655 . ?
C11 N1 C11 107.9(4) . 3_655 ?
C11 N1 C15 108.0(2) . . ?
C11 N1 C15 108.0(2) 3_655 . ?
C11 N1 B1 110.96(19) . . ?
C11 N1 B1 111.0(2) 3_655 . ?
C15 N1 B1 110.9(3) . . ?
N1 C11 C12 111.6(3) . . ?
N1 C11 H1 109.3 . . ?
C12 C11 H1 109.3 . . ?
N1 C11 H2 109.3 . . ?
C12 C11 H2 109.3 . . ?
H1 C11 H2 108.0 . . ?
C13 C12 C11 110.2(3) . . ?
C13 C12 H3 109.6 . . ?
C11 C12 H3 109.6 . . ?
C13 C12 H4 109.6 . . ?
C11 C12 H4 109.6 . . ?
H3 C12 H4 108.1 . . ?
C14 C13 C12 108.3(3) . . ?
C14 C13 C12 108.3(3) . 3_655 ?
C12 C13 C12 107.9(5) . 3_655 ?
C14 C13 H5 110.8 . . ?
C12 C13 H5 110.8 . . ?
C12 C13 H5 110.8 3_655 . ?
C13 C14 C15 110.6(4) . . ?
C13 C14 H6 109.5 . . ?
C15 C14 H6 109.5 . . ?
C13 C14 H7 109.5 . . ?
C15 C14 H7 109.5 . . ?
H6 C14 H7 108.1 . . ?
N1 C15 C14 110.9(4) . . ?
N1 C15 H8 109.5 . . ?
C14 C15 H8 109.5 . . ?
N1 C15 H9 109.5 . . ?
C14 C15 H9 109.5 . . ?
H8 C15 H9 108.1 . . ?
C16E C16J C16I 89(2) . . ?
C16E C16J C16K 95(3) . . ?
C16I C16J C16K 122(2) . . ?
C16E C16J C16B 129(3) . . ?
C16I C16J C16B 64.2(15) . . ?
C16K C16J C16B 68.9(17) . . ?
C16E C16J C16D 49.5(17) . . ?
C16I C16J C16D 40.1(11) . . ?
C16K C16J C16D 113(2) . . ?
C16B C16J C16D 91.1(16) . . ?
C16E C16J C16F 48.0(18) . . ?
C16I C16J C16F 110(2) . . ?
C16K C16J C16F 47.4(14) . . ?
C16B C16J C16F 99.2(17) . . ?
C16D C16J C16F 76.9(16) . . ?
C16H C16G C16F 126(2) . . ?
C16H C16G C16L 83.2(16) . . ?
C16F C16G C16L 89.7(19) . . ?
C16H C16G C16A 69.5(15) . . ?
C16F C16G C16A 67.4(16) . . ?
C16L C16G C16A 118.0(19) . . ?
C16H C16G C16M 40.1(12) . . ?
C16F C16G C16M 112.8(18) . . ?
C16L C16G C16M 43.1(12) . . ?
C16A C16G C16M 92.8(15) . . ?
C16H C16G C16K 110.2(16) . . ?
C16F C16G C16K 46.0(13) . . ?
C16L C16G C16K 43.8(12) . . ?
C16A C16G C16K 95.5(16) . . ?
C16M C16G C16K 76.1(13) . . ?
C16N C16C C16H 89(2) . . ?
C16N C16C C16D 86.0(19) . . ?
C16H C16C C16D 119(2) . . ?
C16N C16C C16A 122(2) . . ?
C16H C16C C16A 70.2(18) . . ?
C16D C16C C16A 62.1(15) . . ?
C16N C16C C16I 46.9(15) . . ?
C16H C16C C16I 111(2) . . ?
C16D C16C C16I 39.1(10) . . ?
C16A C16C C16I 90.4(17) . . ?
C16N C16C C16M 50.6(16) . . ?
C16H C16C C16M 38.5(12) . . ?
C16D C16C C16M 108.6(17) . . ?
C16A C16C C16M 93.1(18) . . ?
C16I C16C C16M 81.2(14) . . ?
C16M C16L C16K 126(3) . . ?
C16M C16L C16G 83.3(19) . . ?
C16K C16L C16G 83.8(18) . . ?
C16M C16L C16B 68.7(16) . . ?
C16K C16L C16B 68.7(17) . . ?
C16G C16L C16B 112.7(19) . . ?
C16M C16L C16H 39.1(14) . . ?
C16K C16L C16H 111.0(19) . . ?
C16G C16L C16H 44.2(11) . . ?
C16B C16L C16H 90.3(14) . . ?
C16M C16L C16F 107.7(19) . . ?
C16K C16L C16F 40.8(13) . . ?
C16G C16L C16F 43.1(12) . . ?
C16B C16L C16F 88.9(15) . . ?
C16H C16L C16F 76.1(13) . . ?
C16C C16N C16I 90(2) . . ?
C16C C16N C16M 89(2) . . ?
C16I C16N C16M 120(2) . . ?
C16C C16N C16B 122(2) . . ?
C16I C16N C16B 65.0(16) . . ?
C16M C16N C16B 65.6(18) . . ?
C16C C16N C16D 51.1(15) . . ?
C16I C16N C16D 39.0(12) . . ?
C16M C16N C16D 111(2) . . ?
C16B C16N C16D 89.4(16) . . ?
C16C C16N C16H 48.6(15) . . ?
C16I C16N C16H 113(2) . . ?
C16M C16N C16H 40.0(13) . . ?
C16B C16N C16H 92.6(16) . . ?
C16D C16N C16H 82.6(15) . . ?
C16J C16E C16D 96(2) . . ?
C16J C16E C16F 98(3) . . ?
C16D C16E C16F 110(2) . . ?
C16J C16E C16I 54.1(18) . . ?
C16D C16E C16I 42.2(11) . . ?
C16F C16E C16I 117(2) . . ?
C16J C16E C16K 50.1(18) . . ?
C16D C16E C16K 113.2(17) . . ?
C16F C16E C16K 48.3(13) . . ?
C16I C16E C16K 87.3(15) . . ?
C16J C16E C16A 117(2) . . ?
C16D C16E C16A 53.3(13) . . ?
C16F C16E C16A 59.5(15) . . ?
C16I C16E C16A 83.1(13) . . ?
C16K C16E C16A 89.1(13) . . ?
C16J C16B C16N 99(2) . . ?
C16J C16B C16I 53.7(14) . . ?
C16N C16B C16I 51.4(13) . . ?
C16J C16B C16L 95.6(18) . . ?
C16N C16B C16L 97.9(18) . . ?
C16I C16B C16L 120.7(17) . . ?
C16J C16B C16M 118(2) . . ?
C16N C16B C16M 55.7(14) . . ?
C16I C16B C16M 100.0(16) . . ?
C16L C16B C16M 46.7(12) . . ?
C16J C16B C16K 51.8(12) . . ?
C16N C16B C16K 118.5(19) . . ?
C16I C16B C16K 98.6(16) . . ?
C16L C16B C16K 47.7(12) . . ?
C16M C16B C16K 89.1(17) . . ?
C16D C16I C16N 94(2) . . ?
C16D C16I C16J 89(2) . . ?
C16N C16I C16J 117(2) . . ?
C16D C16I C16B 122(2) . . ?
C16N C16I C16B 63.6(16) . . ?
C16J C16I C16B 62.1(15) . . ?
C16D C16I C16E 52.9(14) . . ?
C16N C16I C16E 118(2) . . ?
C16J C16I C16E 36.8(13) . . ?
C16B C16I C16E 90.0(15) . . ?
C16D C16I C16C 51.3(14) . . ?
C16N C16I C16C 43.0(14) . . ?
C16J C16I C16C 111.8(18) . . ?
C16B C16I C16C 92.0(15) . . ?
C16E C16I C16C 88.6(14) . . ?
C16M C16H C16G 95(2) . . ?
C16M C16H C16C 95(2) . . ?
C16G C16H C16C 113(2) . . ?
C16M C16H C16A 120(2) . . ?
C16G C16H C16A 61.5(15) . . ?
C16C C16H C16A 56.5(15) . . ?
C16M C16H C16N 52.7(14) . . ?
C16G C16H C16N 112.5(17) . . ?
C16C C16H C16N 42.2(14) . . ?
C16A C16H C16N 84.8(15) . . ?
C16M C16H C16L 42.2(14) . . ?
C16G C16H C16L 52.6(13) . . ?
C16C C16H C16L 110.5(18) . . ?
C16A C16H C16L 95.4(16) . . ?
C16N C16H C16L 77.9(13) . . ?
C16I C16D C16E 85.0(18) . . ?
C16I C16D C16C 89.6(18) . . ?
C16E C16D C16C 124.5(19) . . ?
C16I C16D C16A 125(2) . . ?
C16E C16D C16A 79.0(16) . . ?
C16C C16D C16A 59.6(14) . . ?
C16I C16D C16J 50.6(14) . . ?
C16E C16D C16J 34.7(12) . . ?
C16C C16D C16J 111.8(18) . . ?
C16A C16D C16J 96.5(17) . . ?
C16I C16D C16N 46.7(14) . . ?
C16E C16D C16N 109.5(17) . . ?
C16C C16D C16N 42.9(12) . . ?
C16A C16D C16N 90.2(16) . . ?
C16J C16D C16N 79.8(14) . . ?
C16C C16A C16D 58.2(15) . . ?
C16C C16A C16G 98(2) . . ?
C16D C16A C16G 120(2) . . ?
C16C C16A C16F 123(2) . . ?
C16D C16A C16F 92.6(19) . . ?
C16G C16A C16F 52.2(14) . . ?
C16C C16A C16H 53.4(13) . . ?
C16D C16A C16H 102.4(18) . . ?
C16G C16A C16H 49.0(12) . . ?
C16F C16A C16H 95.5(19) . . ?
C16C C16A C16E 98(2) . . ?
C16D C16A C16E 47.7(12) . . ?
C16G C16A C16E 91.7(17) . . ?
C16F C16A C16E 46.6(12) . . ?
C16H C16A C16E 113.3(18) . . ?
C16L C16K C16F 100(2) . . ?
C16L C16K C16J 117(2) . . ?
C16F C16K C16J 84(2) . . ?
C16L C16K C16B 63.5(16) . . ?
C16F C16K C16B 116.6(18) . . ?
C16J C16K C16B 59.4(16) . . ?
C16L C16K C16E 118.7(19) . . ?
C16F C16K C16E 49.2(14) . . ?
C16J C16K C16E 34.6(13) . . ?
C16B C16K C16E 84.0(14) . . ?
C16L C16K C16G 52.4(15) . . ?
C16F C16K C16G 47.7(13) . . ?
C16J C16K C16G 107(2) . . ?
C16B C16K C16G 93.1(14) . . ?
C16E C16K C16G 81.9(13) . . ?
C16H C16M C16L 99(2) . . ?
C16H C16M C16N 87(2) . . ?
C16L C16M C16N 117(2) . . ?
C16H C16M C16B 120(2) . . ?
C16L C16M C16B 64.6(17) . . ?
C16N C16M C16B 58.7(16) . . ?
C16H C16M C16G 45.1(14) . . ?
C16L C16M C16G 53.6(15) . . ?
C16N C16M C16G 105(2) . . ?
C16B C16M C16G 94.7(16) . . ?
C16H C16M C16C 46.6(12) . . ?
C16L C16M C16C 114(2) . . ?
C16N C16M C16C 40.7(14) . . ?
C16B C16M C16C 86.5(15) . . ?
C16G C16M C16C 73.8(13) . . ?
C16K C16F C16E 82(2) . . ?
C16K C16F C16G 86.3(19) . . ?
C16E C16F C16G 121(2) . . ?
C16K C16F C16A 116(2) . . ?
C16E C16F C16A 73.9(17) . . ?
C16G C16F C16A 60.4(16) . . ?
C16K C16F C16J 48.9(13) . . ?
C16E C16F C16J 33.7(13) . . ?
C16G C16F C16J 108.9(19) . . ?
C16A C16F C16J 90.2(17) . . ?
C16K C16F C16L 39.1(12) . . ?
C16E C16F C16L 101.8(19) . . ?
C16G C16F C16L 47.2(13) . . ?
C16A C16F C16L 89.5(16) . . ?
C16J C16F C16L 72.6(13) . . ?

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 9.4(4) . . . . ?
O1 C1 C2 C3 -168.8(3) . . . . ?
C6 C1 C2 B1 178.0(3) . . . . ?
O1 C1 C2 B1 -0.3(4) . . . . ?
C1 C2 C3 C4 -9.2(4) . . . . ?
B1 C2 C3 C4 -177.6(3) . . . . ?
C1 C2 C3 O2 168.8(2) . . . . ?
B1 C2 C3 O2 0.3(4) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
O2 C3 C4 C5 -175.1(3) . . . . ?
C3 C4 C5 C6 3.7(6) . . . . ?
C4 C5 C6 C1 -3.4(6) . . . . ?
C2 C1 C6 C5 -3.4(5) . . . . ?
O1 C1 C6 C5 174.9(4) . . . . ?
C2 C1 O1 C1 32.1(5) . . . 3_655 ?
C6 C1 O1 C1 -146.3(3) . . . 3_655 ?
C3 C2 B1 C7 27.4(3) . . . . ?
C1 C2 B1 C7 -140.7(3) . . . . ?
C3 C2 B1 C2 140.9(2) . . . 3_655 ?
C1 C2 B1 C2 -27.2(4) . . . 3_655 ?
C3 C2 B1 N1 -96.1(3) . . . . ?
C1 C2 B1 N1 95.8(3) . . . . ?
C2 C3 O2 C8 -32.2(4) . . . . ?
C4 C3 O2 C8 145.8(3) . . . . ?
C2 B1 C7 C8 -141.5(3) 3_655 . . . ?
C2 B1 C7 C8 -27.8(4) . . . . ?
N1 B1 C7 C8 95.3(3) . . . . ?
C2 B1 C7 C8 27.8(4) 3_655 . . 3_655 ?
C2 B1 C7 C8 141.5(3) . . . 3_655 ?
N1 B1 C7 C8 -95.3(3) . . . 3_655 ?
C8 C7 C8 C9 8.8(6) 3_655 . . . ?
B1 C7 C8 C9 178.5(3) . . . . ?
C8 C7 C8 O2 -168.89(18) 3_655 . . . ?
B1 C7 C8 O2 0.8(4) . . . . ?
C3 O2 C8 C9 -146.1(3) . . . . ?
C3 O2 C8 C7 31.7(4) . . . . ?
C7 C8 C9 C10 -2.5(5) . . . . ?
O2 C8 C9 C10 175.2(4) . . . . ?
C8 C9 C10 C9 -4.3(8) . . . 3_655 ?
C7 B1 N1 C11 -60.0(3) . . . . ?
C2 B1 N1 C11 180.0(3) 3_655 . . . ?
C2 B1 N1 C11 60.0(4) . . . . ?
C7 B1 N1 C11 60.0(3) . . . 3_655 ?
C2 B1 N1 C11 -60.0(4) 3_655 . . 3_655 ?
C2 B1 N1 C11 -180.0(3) . . . 3_655 ?
C7 B1 N1 C15 180.000(1) . . . . ?
C2 B1 N1 C15 60.0(2) 3_655 . . . ?
C2 B1 N1 C15 -60.0(2) . . . . ?
C11 N1 C11 C12 58.0(6) 3_655 . . . ?
C15 N1 C11 C12 -58.5(5) . . . . ?
B1 N1 C11 C12 179.8(4) . . . . ?
N1 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C14 58.3(5) . . . . ?
C11 C12 C13 C12 -58.7(6) . . . 3_655 ?
C12 C13 C14 C15 -58.4(3) . . . . ?
C12 C13 C14 C15 58.4(3) 3_655 . . . ?
C11 N1 C15 C14 58.2(2) . . . . ?
C11 N1 C15 C14 -58.2(2) 3_655 . . . ?
B1 N1 C15 C14 180.0 . . . . ?
C13 C14 C15 N1 0.0 . . . . ?
C16H C16G C16L C16M -1.5(18) . . . . ?
C16F C16G C16L C16M 125(2) . . . . ?
C16A C16G C16L C16M 61(2) . . . . ?
C16K C16G C16L C16M 127(2) . . . . ?
C16H C16G C16L C16K -128.9(19) . . . . ?
C16F C16G C16L C16K -2.4(18) . . . . ?
C16A C16G C16L C16K -66(2) . . . . ?
C16M C16G C16L C16K -127(2) . . . . ?
C16H C16G C16L C16B -65.0(19) . . . . ?
C16F C16G C16L C16B 61(2) . . . . ?
C16A C16G C16L C16B -3(3) . . . . ?
C16M C16G C16L C16B -63.5(17) . . . . ?
C16K C16G C16L C16B 63.8(18) . . . . ?
C16F C16G C16L C16H 126(2) . . . . ?
C16A C16G C16L C16H 62.4(18) . . . . ?
C16M C16G C16L C16H 1.5(18) . . . . ?
C16K C16G C16L C16H 128.9(19) . . . . ?
C16H C16G C16L C16F -126(2) . . . . ?
C16A C16G C16L C16F -64.0(19) . . . . ?
C16M C16G C16L C16F -125(2) . . . . ?
C16K C16G C16L C16F 2.4(18) . . . . ?
C16H C16C C16N C16I 121(2) . . . . ?
C16D C16C C16N C16I 1.7(17) . . . . ?
C16A C16C C16N C16I 55(3) . . . . ?
C16M C16C C16N C16I 120(2) . . . . ?
C16H C16C C16N C16M 1(2) . . . . ?
C16D C16C C16N C16M -118(2) . . . . ?
C16A C16C C16N C16M -65(3) . . . . ?
C16I C16C C16N C16M -120(2) . . . . ?
C16H C16C C16N C16B 61(3) . . . . ?
C16D C16C C16N C16B -58(3) . . . . ?
C16A C16C C16N C16B -5(4) . . . . ?
C16I C16C C16N C16B -60(2) . . . . ?
C16M C16C C16N C16B 60(2) . . . . ?
C16H C16C C16N C16D 119(2) . . . . ?
C16A C16C C16N C16D 53(2) . . . . ?
C16I C16C C16N C16D -1.7(17) . . . . ?
C16M C16C C16N C16D 118(2) . . . . ?
C16D C16C C16N C16H -119(2) . . . . ?
C16A C16C C16N C16H -66(2) . . . . ?
C16I C16C C16N C16H -121(2) . . . . ?
C16M C16C C16N C16H -1(2) . . . . ?
C16I C16J C16E C16D -6.4(19) . . . . ?
C16K C16J C16E C16D 116(2) . . . . ?
C16B C16J C16E C16D 49(3) . . . . ?
C16F C16J C16E C16D 112(2) . . . . ?
C16I C16J C16E C16F -118(2) . . . . ?
C16K C16J C16E C16F 4(2) . . . . ?
C16B C16J C16E C16F -63(3) . . . . ?
C16D C16J C16E C16F -112(2) . . . . ?
C16K C16J C16E C16I 122(2) . . . . ?
C16B C16J C16E C16I 55(3) . . . . ?
C16D C16J C16E C16I 6.4(19) . . . . ?
C16F C16J C16E C16I 118(2) . . . . ?
C16I C16J C16E C16K -122(2) . . . . ?
C16B C16J C16E C16K -67(3) . . . . ?
C16D C16J C16E C16K -116(2) . . . . ?
C16F C16J C16E C16K -4(2) . . . . ?
C16I C16J C16E C16A -58(2) . . . . ?
C16K C16J C16E C16A 64(3) . . . . ?
C16B C16J C16E C16A -3(4) . . . . ?
C16D C16J C16E C16A -51.6(17) . . . . ?
C16F C16J C16E C16A 60.0(19) . . . . ?
C16E C16J C16B C16N -40(4) . . . . ?
C16I C16J C16B C16N 25.4(19) . . . . ?
C16K C16J C16B C16N -119(2) . . . . ?
C16D C16J C16B C16N -5(2) . . . . ?
C16F C16J C16B C16N -82(2) . . . . ?
C16E C16J C16B C16I -65(3) . . . . ?
C16K C16J C16B C16I -145(2) . . . . ?
C16D C16J C16B C16I -30.7(12) . . . . ?
C16F C16J C16B C16I -107.6(19) . . . . ?
C16E C16J C16B C16L 59(4) . . . . ?
C16I C16J C16B C16L 124.4(18) . . . . ?
C16K C16J C16B C16L -20.3(18) . . . . ?
C16D C16J C16B C16L 93.7(16) . . . . ?
C16F C16J C16B C16L 16.8(19) . . . . ?
C16E C16J C16B C16M 16(4) . . . . ?
C16I C16J C16B C16M 81(2) . . . . ?
C16K C16J C16B C16M -63(2) . . . . ?
C16D C16J C16B C16M 51(2) . . . . ?
C16F C16J C16B C16M -26(3) . . . . ?
C16E C16J C16B C16K 79(3) . . . . ?
C16I C16J C16B C16K 145(2) . . . . ?
C16D C16J C16B C16K 114(2) . . . . ?
C16F C16J C16B C16K 37.1(13) . . . . ?
C16C C16N C16B C16J 47(3) . . . . ?
C16I C16N C16B C16J -26.3(19) . . . . ?
C16M C16N C16B C16J 118(2) . . . . ?
C16D C16N C16B C16J 5(2) . . . . ?
C16H C16N C16B C16J 87.7(19) . . . . ?
C16C C16N C16B C16I 73(3) . . . . ?
C16M C16N C16B C16I 144(2) . . . . ?
C16D C16N C16B C16I 31.4(12) . . . . ?
C16H C16N C16B C16I 114.0(18) . . . . ?
C16C C16N C16B C16L -50(3) . . . . ?
C16I C16N C16B C16L -123.3(18) . . . . ?
C16M C16N C16B C16L 21.1(18) . . . . ?
C16D C16N C16B C16L -91.9(17) . . . . ?
C16H C16N C16B C16L -9.4(18) . . . . ?
C16C C16N C16B C16M -72(3) . . . . ?
C16I C16N C16B C16M -144(2) . . . . ?
C16D C16N C16B C16M -113(2) . . . . ?
C16H C16N C16B C16M -30.5(13) . . . . ?
C16C C16N C16B C16K -5(4) . . . . ?
C16I C16N C16B C16K -78(2) . . . . ?
C16M C16N C16B C16K 67(2) . . . . ?
C16D C16N C16B C16K -46(2) . . . . ?
C16H C16N C16B C16K 36(2) . . . . ?
C16M C16L C16B C16J -124(2) . . . . ?
C16K C16L C16B C16J 21.6(19) . . . . ?
C16G C16L C16B C16J -52(2) . . . . ?
C16H C16L C16B C16J -90.9(16) . . . . ?
C16F C16L C16B C16J -14.8(17) . . . . ?
C16M C16L C16B C16N -24(2) . . . . ?
C16K C16L C16B C16N 122(2) . . . . ?
C16G C16L C16B C16N 48(2) . . . . ?
C16H C16L C16B C16N 9.3(18) . . . . ?
C16F C16L C16B C16N 85.3(17) . . . . ?
C16M C16L C16B C16I -74(2) . . . . ?
C16K C16L C16B C16I 72(2) . . . . ?
C16G C16L C16B C16I -1(3) . . . . ?
C16H C16L C16B C16I -40(2) . . . . ?
C16F C16L C16B C16I 36(2) . . . . ?
C16K C16L C16B C16M 146(2) . . . . ?
C16G C16L C16B C16M 73(2) . . . . ?
C16H C16L C16B C16M 33.4(14) . . . . ?
C16F C16L C16B C16M 109.5(19) . . . . ?
C16M C16L C16B C16K -146(2) . . . . ?
C16G C16L C16B C16K -73(2) . . . . ?
C16H C16L C16B C16K -112.5(18) . . . . ?
C16F C16L C16B C16K -36.4(13) . . . . ?
C16C C16N C16I C16D -2(2) . . . . ?
C16M C16N C16I C16D 86(3) . . . . ?
C16B C16N C16I C16D 124(2) . . . . ?
C16H C16N C16I C16D 42(2) . . . . ?
C16C C16N C16I C16J -94(2) . . . . ?
C16M C16N C16I C16J -5(4) . . . . ?
C16B C16N C16I C16J 33(2) . . . . ?
C16D C16N C16I C16J -91(2) . . . . ?
C16H C16N C16I C16J -49(3) . . . . ?
C16C C16N C16I C16B -126(2) . . . . ?
C16M C16N C16I C16B -38(2) . . . . ?
C16D C16N C16I C16B -124(2) . . . . ?
C16H C16N C16I C16B -81.8(18) . . . . ?
C16C C16N C16I C16E -52(2) . . . . ?
C16M C16N C16I C16E 37(4) . . . . ?
C16B C16N C16I C16E 74(2) . . . . ?
C16D C16N C16I C16E -49.6(17) . . . . ?
C16H C16N C16I C16E -7(3) . . . . ?
C16M C16N C16I C16C 88(3) . . . . ?
C16B C16N C16I C16C 126(2) . . . . ?
C16D C16N C16I C16C 2(2) . . . . ?
C16H C16N C16I C16C 44.3(17) . . . . ?
C16E C16J C16I C16D 8(2) . . . . ?
C16K C16J C16I C16D -88(3) . . . . ?
C16B C16J C16I C16D -128(2) . . . . ?
C16F C16J C16I C16D -37(2) . . . . ?
C16E C16J C16I C16N 102(3) . . . . ?
C16K C16J C16I C16N 6(4) . . . . ?
C16B C16J C16I C16N -33(2) . . . . ?
C16D C16J C16I C16N 94(3) . . . . ?
C16F C16J C16I C16N 58(3) . . . . ?
C16E C16J C16I C16B 135(2) . . . . ?
C16K C16J C16I C16B 39(2) . . . . ?
C16D C16J C16I C16B 128(2) . . . . ?
C16F C16J C16I C16B 90.9(18) . . . . ?
C16K C16J C16I C16E -96(3) . . . . ?
C16B C16J C16I C16E -135(2) . . . . ?
C16D C16J C16I C16E -8(2) . . . . ?
C16F C16J C16I C16E -44.2(19) . . . . ?
C16E C16J C16I C16C 55(2) . . . . ?
C16K C16J C16I C16C -41(4) . . . . ?
C16B C16J C16I C16C -80.3(19) . . . . ?
C16D C16J C16I C16C 47.3(16) . . . . ?
C16F C16J C16I C16C 11(2) . . . . ?
C16J C16B C16I C16D 70(2) . . . . ?
C16N C16B C16I C16D -78(2) . . . . ?
C16L C16B C16I C16D -3(3) . . . . ?
C16M C16B C16I C16D -48(3) . . . . ?
C16K C16B C16I C16D 42(2) . . . . ?
C16J C16B C16I C16N 147(2) . . . . ?
C16L C16B C16I C16N 74(2) . . . . ?
C16M C16B C16I C16N 29(2) . . . . ?
C16K C16B C16I C16N 120(2) . . . . ?
C16N C16B C16I C16J -147(2) . . . . ?
C16L C16B C16I C16J -73(2) . . . . ?
C16M C16B C16I C16J -118(2) . . . . ?
C16K C16B C16I C16J -27.4(18) . . . . ?
C16J C16B C16I C16E 25.0(15) . . . . ?
C16N C16B C16I C16E -122(2) . . . . ?
C16L C16B C16I C16E -48(2) . . . . ?
C16M C16B C16I C16E -92.9(16) . . . . ?
C16K C16B C16I C16E -2.3(16) . . . . ?
C16J C16B C16I C16C 113.7(19) . . . . ?
C16N C16B C16I C16C -33.5(16) . . . . ?
C16L C16B C16I C16C 41(2) . . . . ?
C16M C16B C16I C16C -4.3(17) . . . . ?
C16K C16B C16I C16C 86.3(15) . . . . ?
C16J C16E C16I C16D -171(3) . . . . ?
C16F C16E C16I C16D -91(3) . . . . ?
C16K C16E C16I C16D -129.8(19) . . . . ?
C16A C16E C16I C16D -40.4(17) . . . . ?
C16J C16E C16I C16N -98(3) . . . . ?
C16D C16E C16I C16N 72(2) . . . . ?
C16F C16E C16I C16N -18(3) . . . . ?
C16K C16E C16I C16N -57(2) . . . . ?
C16A C16E C16I C16N 32(2) . . . . ?
C16D C16E C16I C16J 171(3) . . . . ?
C16F C16E C16I C16J 80(3) . . . . ?
C16K C16E C16I C16J 41(2) . . . . ?
C16A C16E C16I C16J 130(2) . . . . ?
C16J C16E C16I C16B -39(2) . . . . ?
C16D C16E C16I C16B 132(2) . . . . ?
C16F C16E C16I C16B 41(2) . . . . ?
C16K C16E C16I C16B 2.1(14) . . . . ?
C16A C16E C16I C16B 91.6(16) . . . . ?
C16J C16E C16I C16C -131(2) . . . . ?
C16D C16E C16I C16C 39.9(16) . . . . ?
C16F C16E C16I C16C -51(2) . . . . ?
C16K C16E C16I C16C -89.9(14) . . . . ?
C16A C16E C16I C16C -0.4(15) . . . . ?
C16N C16C C16I C16D 177(3) . . . . ?
C16H C16C C16I C16D 110(2) . . . . ?
C16A C16C C16I C16D 41.5(19) . . . . ?
C16M C16C C16I C16D 135(2) . . . . ?
C16H C16C C16I C16N -67(2) . . . . ?
C16D C16C C16I C16N -177(3) . . . . ?
C16A C16C C16I C16N -136(3) . . . . ?
C16M C16C C16I C16N -43(2) . . . . ?
C16N C16C C16I C16J 107(3) . . . . ?
C16H C16C C16I C16J 40(3) . . . . ?
C16D C16C C16I C16J -70(2) . . . . ?
C16A C16C C16I C16J -29(2) . . . . ?
C16M C16C C16I C16J 64(2) . . . . ?
C16N C16C C16I C16B 46.4(19) . . . . ?
C16H C16C C16I C16B -21(2) . . . . ?
C16D C16C C16I C16B -131(2) . . . . ?
C16A C16C C16I C16B -89(2) . . . . ?
C16M C16C C16I C16B 3.6(15) . . . . ?
C16N C16C C16I C16E 136(2) . . . . ?
C16H C16C C16I C16E 69(2) . . . . ?
C16D C16C C16I C16E -41.0(16) . . . . ?
C16A C16C C16I C16E 0.5(19) . . . . ?
C16M C16C C16I C16E 93.6(14) . . . . ?
C16F C16G C16H C16M -83(3) . . . . ?
C16L C16G C16H C16M 1.6(19) . . . . ?
C16A C16G C16H C16M -121.7(18) . . . . ?
C16K C16G C16H C16M -33(2) . . . . ?
C16F C16G C16H C16C 14(3) . . . . ?
C16L C16G C16H C16C 99(2) . . . . ?
C16A C16G C16H C16C -24(2) . . . . ?
C16M C16G C16H C16C 97(2) . . . . ?
C16K C16G C16H C16C 64(2) . . . . ?
C16F C16G C16H C16A 39(2) . . . . ?
C16L C16G C16H C16A 123.3(19) . . . . ?
C16M C16G C16H C16A 121.7(18) . . . . ?
C16K C16G C16H C16A 88.3(18) . . . . ?
C16F C16G C16H C16N -32(3) . . . . ?
C16L C16G C16H C16N 53.0(19) . . . . ?
C16A C16G C16H C16N -70.3(18) . . . . ?
C16M C16G C16H C16N 51.4(15) . . . . ?
C16K C16G C16H C16N 18(2) . . . . ?
C16F C16G C16H C16L -85(3) . . . . ?
C16A C16G C16H C16L -123.3(19) . . . . ?
C16M C16G C16H C16L -1.6(19) . . . . ?
C16K C16G C16H C16L -35.0(14) . . . . ?
C16N C16C C16H C16M -1(2) . . . . ?
C16D C16C C16H C16M 83(2) . . . . ?
C16A C16C C16H C16M 123(2) . . . . ?
C16I C16C C16H C16M 41(2) . . . . ?
C16N C16C C16H C16G -99(2) . . . . ?
C16D C16C C16H C16G -14(3) . . . . ?
C16A C16C C16H C16G 26(2) . . . . ?
C16I C16C C16H C16G -57(2) . . . . ?
C16M C16C C16H C16G -97(2) . . . . ?
C16N C16C C16H C16A -125(2) . . . . ?
C16D C16C C16H C16A -40(2) . . . . ?
C16I C16C C16H C16A -82.3(18) . . . . ?
C16M C16C C16H C16A -123(2) . . . . ?
C16D C16C C16H C16N 85(2) . . . . ?
C16A C16C C16H C16N 125(2) . . . . ?
C16I C16C C16H C16N 42.3(15) . . . . ?
C16M C16C C16H C16N 1(2) . . . . ?
C16N C16C C16H C16L -42(2) . . . . ?
C16D C16C C16H C16L 43(3) . . . . ?
C16A C16C C16H C16L 82.7(19) . . . . ?
C16I C16C C16H C16L 0(2) . . . . ?
C16M C16C C16H C16L -40.4(15) . . . . ?
C16C C16N C16H C16M 178(3) . . . . ?
C16I C16N C16H C16M 110(3) . . . . ?
C16B C16N C16H C16M 46(2) . . . . ?
C16D C16N C16H C16M 135(2) . . . . ?
C16C C16N C16H C16G 100(2) . . . . ?
C16I C16N C16H C16G 31(3) . . . . ?
C16M C16N C16H C16G -78(2) . . . . ?
C16B C16N C16H C16G -32(2) . . . . ?
C16D C16N C16H C16G 56.6(19) . . . . ?
C16I C16N C16H C16C -68(3) . . . . ?
C16M C16N C16H C16C -178(3) . . . . ?
C16B C16N C16H C16C -132(2) . . . . ?
C16D C16N C16H C16C -43.2(17) . . . . ?
C16C C16N C16H C16A 43.6(18) . . . . ?
C16I C16N C16H C16A -25(2) . . . . ?
C16M C16N C16H C16A -135(2) . . . . ?
C16B C16N C16H C16A -88.7(18) . . . . ?
C16D C16N C16H C16A 0.4(14) . . . . ?
C16C C16N C16H C16L 140(2) . . . . ?
C16I C16N C16H C16L 72(2) . . . . ?
C16M C16N C16H C16L -37.9(18) . . . . ?
C16B C16N C16H C16L 8.0(16) . . . . ?
C16D C16N C16H C16L 97.1(13) . . . . ?
C16K C16L C16H C16M -122(3) . . . . ?
C16G C16L C16H C16M -178(3) . . . . ?
C16B C16L C16H C16M -54(2) . . . . ?
C16F C16L C16H C16M -143(2) . . . . ?
C16M C16L C16H C16G 178(3) . . . . ?
C16K C16L C16H C16G 56(2) . . . . ?
C16B C16L C16H C16G 123(2) . . . . ?
C16F C16L C16H C16G 34.5(15) . . . . ?
C16M C16L C16H C16C 74(3) . . . . ?
C16K C16L C16H C16C -48(3) . . . . ?
C16G C16L C16H C16C -104(2) . . . . ?
C16B C16L C16H C16C 20(2) . . . . ?
C16F C16L C16H C16C -69.2(19) . . . . ?
C16M C16L C16H C16A 130(2) . . . . ?
C16K C16L C16H C16A 8(2) . . . . ?
C16G C16L C16H C16A -47.5(17) . . . . ?
C16B C16L C16H C16A 75.7(17) . . . . ?
C16F C16L C16H C16A -13.1(15) . . . . ?
C16M C16L C16H C16N 47(2) . . . . ?
C16K C16L C16H C16N -75.0(19) . . . . ?
C16G C16L C16H C16N -131.0(19) . . . . ?
C16B C16L C16H C16N -7.7(15) . . . . ?
C16F C16L C16H C16N -96.5(13) . . . . ?
C16N C16I C16D C16E -122.9(19) . . . . ?
C16J C16I C16D C16E -5.7(17) . . . . ?
C16B C16I C16D C16E -62(2) . . . . ?
C16C C16I C16D C16E -124.7(19) . . . . ?
C16N C16I C16D C16C 1.8(19) . . . . ?
C16J C16I C16D C16C 119.0(18) . . . . ?
C16B C16I C16D C16C 63(2) . . . . ?
C16E C16I C16D C16C 124.7(19) . . . . ?
C16N C16I C16D C16A -50(3) . . . . ?
C16J C16I C16D C16A 67(3) . . . . ?
C16B C16I C16D C16A 11(3) . . . . ?
C16E C16I C16D C16A 73(2) . . . . ?
C16C C16I C16D C16A -52(2) . . . . ?
C16N C16I C16D C16J -117(2) . . . . ?
C16B C16I C16D C16J -55.9(19) . . . . ?
C16E C16I C16D C16J 5.7(17) . . . . ?
C16C C16I C16D C16J -119.0(18) . . . . ?
C16J C16I C16D C16N 117(2) . . . . ?
C16B C16I C16D C16N 61(2) . . . . ?
C16E C16I C16D C16N 122.9(19) . . . . ?
C16C C16I C16D C16N -1.8(19) . . . . ?
C16J C16E C16D C16I 8(2) . . . . ?
C16F C16E C16D C16I 109(2) . . . . ?
C16K C16E C16D C16I 57(2) . . . . ?
C16A C16E C16D C16I 127(2) . . . . ?
C16J C16E C16D C16C -78(3) . . . . ?
C16F C16E C16D C16C 23(3) . . . . ?
C16I C16E C16D C16C -86(2) . . . . ?
C16K C16E C16D C16C -29(3) . . . . ?
C16A C16E C16D C16C 41(2) . . . . ?
C16J C16E C16D C16A -119(2) . . . . ?
C16F C16E C16D C16A -18(2) . . . . ?
C16I C16E C16D C16A -127(2) . . . . ?
C16K C16E C16D C16A -70.1(17) . . . . ?
C16F C16E C16D C16J 101(3) . . . . ?
C16I C16E C16D C16J -8(2) . . . . ?
C16K C16E C16D C16J 49(2) . . . . ?
C16A C16E C16D C16J 119(2) . . . . ?
C16J C16E C16D C16N -33(2) . . . . ?
C16F C16E C16D C16N 68(3) . . . . ?
C16I C16E C16D C16N -40.5(15) . . . . ?
C16K C16E C16D C16N 16(2) . . . . ?
C16A C16E C16D C16N 86.3(19) . . . . ?
C16N C16C C16D C16I -2(2) . . . . ?
C16H C16C C16D C16I -89(3) . . . . ?
C16A C16C C16D C16I -131(2) . . . . ?
C16M C16C C16D C16I -48(2) . . . . ?
C16N C16C C16D C16E 82(2) . . . . ?
C16H C16C C16D C16E -5(3) . . . . ?
C16A C16C C16D C16E -48(2) . . . . ?
C16I C16C C16D C16E 84(2) . . . . ?
C16M C16C C16D C16E 36(3) . . . . ?
C16N C16C C16D C16A 129(2) . . . . ?
C16H C16C C16D C16A 43(2) . . . . ?
C16I C16C C16D C16A 131(2) . . . . ?
C16M C16C C16D C16A 83.5(19) . . . . ?
C16N C16C C16D C16J 45(2) . . . . ?
C16H C16C C16D C16J -42(3) . . . . ?
C16A C16C C16D C16J -85(2) . . . . ?
C16I C16C C16D C16J 46.7(16) . . . . ?
C16M C16C C16D C16J -1(2) . . . . ?
C16H C16C C16D C16N -87(3) . . . . ?
C16A C16C C16D C16N -129(2) . . . . ?
C16I C16C C16D C16N 2(2) . . . . ?
C16M C16C C16D C16N -46.0(17) . . . . ?
C16E C16J C16D C16I -170(3) . . . . ?
C16K C16J C16D C16I 113(3) . . . . ?
C16B C16J C16D C16I 45.5(19) . . . . ?
C16F C16J C16D C16I 145(2) . . . . ?
C16I C16J C16D C16E 170(3) . . . . ?
C16K C16J C16D C16E -77(3) . . . . ?
C16B C16J C16D C16E -144(3) . . . . ?
C16F C16J C16D C16E -45(2) . . . . ?
C16E C16J C16D C16C 120(3) . . . . ?
C16I C16J C16D C16C -70(2) . . . . ?
C16K C16J C16D C16C 43(3) . . . . ?
C16B C16J C16D C16C -25(2) . . . . ?
C16F C16J C16D C16C 74.4(18) . . . . ?
C16E C16J C16D C16A 60(2) . . . . ?
C16I C16J C16D C16A -130(2) . . . . ?
C16K C16J C16D C16A -17(3) . . . . ?
C16B C16J C16D C16A -85(2) . . . . ?
C16F C16J C16D C16A 14.6(16) . . . . ?
C16E C16J C16D C16N 149(2) . . . . ?
C16I C16J C16D C16N -41.2(17) . . . . ?
C16K C16J C16D C16N 72(2) . . . . ?
C16B C16J C16D C16N 4.4(17) . . . . ?
C16F C16J C16D C16N 103.6(14) . . . . ?
C16C C16N C16D C16I 177(3) . . . . ?
C16M C16N C16D C16I -112(3) . . . . ?
C16B C16N C16D C16I -48.7(19) . . . . ?
C16H C16N C16D C16I -141(2) . . . . ?
C16C C16N C16D C16E -120(2) . . . . ?
C16I C16N C16D C16E 63(2) . . . . ?
C16M C16N C16D C16E -50(3) . . . . ?
C16B C16N C16D C16E 14(2) . . . . ?
C16H C16N C16D C16E -78.8(18) . . . . ?
C16I C16N C16D C16C -177(3) . . . . ?
C16M C16N C16D C16C 70(2) . . . . ?
C16B C16N C16D C16C 134(2) . . . . ?
C16H C16N C16D C16C 41.3(16) . . . . ?
C16C C16N C16D C16A -41.7(18) . . . . ?
C16I C16N C16D C16A 141(2) . . . . ?
C16M C16N C16D C16A 29(2) . . . . ?
C16B C16N C16D C16A 92.2(19) . . . . ?
C16H C16N C16D C16A -0.4(15) . . . . ?
C16C C16N C16D C16J -138(2) . . . . ?
C16I C16N C16D C16J 44.3(18) . . . . ?
C16M C16N C16D C16J -68(2) . . . . ?
C16B C16N C16D C16J -4.4(17) . . . . ?
C16H C16N C16D C16J -97.0(13) . . . . ?
C16N C16C C16A C16D -65(2) . . . . ?
C16H C16C C16A C16D -141(2) . . . . ?
C16I C16C C16A C16D -28.2(12) . . . . ?
C16M C16C C16A C16D -109.4(16) . . . . ?
C16N C16C C16A C16G 56(3) . . . . ?
C16H C16C C16A C16G -20.3(17) . . . . ?
C16D C16C C16A C16G 120.6(19) . . . . ?
C16I C16C C16A C16G 92.4(18) . . . . ?
C16M C16C C16A C16G 11.2(19) . . . . ?
C16N C16C C16A C16F 5(4) . . . . ?
C16H C16C C16A C16F -70(3) . . . . ?
C16D C16C C16A C16F 70(3) . . . . ?
C16I C16C C16A C16F 42(3) . . . . ?
C16M C16C C16A C16F -39(3) . . . . ?
C16N C16C C16A C16H 76(3) . . . . ?
C16D C16C C16A C16H 141(2) . . . . ?
C16I C16C C16A C16H 112.7(19) . . . . ?
C16M C16C C16A C16H 31.5(12) . . . . ?
C16N C16C C16A C16E -37(3) . . . . ?
C16H C16C C16A C16E -113.2(19) . . . . ?
C16D C16C C16A C16E 27.7(15) . . . . ?
C16I C16C C16A C16E -0.5(18) . . . . ?
C16M C16C C16A C16E -81.7(17) . . . . ?
C16I C16D C16A C16C 66(2) . . . . ?
C16E C16D C16A C16C 142(2) . . . . ?
C16J C16D C16A C16C 111.4(18) . . . . ?
C16N C16D C16A C16C 31.7(15) . . . . ?
C16I C16D C16A C16G -15(3) . . . . ?
C16E C16D C16A C16G 61(2) . . . . ?
C16C C16D C16A C16G -81(2) . . . . ?
C16J C16D C16A C16G 31(2) . . . . ?
C16N C16D C16A C16G -49(2) . . . . ?
C16I C16D C16A C16F -62(3) . . . . ?
C16E C16D C16A C16F 14.1(18) . . . . ?
C16C C16D C16A C16F -127(2) . . . . ?
C16J C16D C16A C16F -16.0(18) . . . . ?
C16N C16D C16A C16F -95.7(17) . . . . ?
C16I C16D C16A C16H 34(3) . . . . ?
C16E C16D C16A C16H 110.3(19) . . . . ?
C16C C16D C16A C16H -31.2(17) . . . . ?
C16J C16D C16A C16H 80.3(18) . . . . ?
C16N C16D C16A C16H 0.5(18) . . . . ?
C16I C16D C16A C16E -76(2) . . . . ?
C16C C16D C16A C16E -142(2) . . . . ?
C16J C16D C16A C16E -30.1(12) . . . . ?
C16N C16D C16A C16E -109.8(17) . . . . ?
C16H C16G C16A C16C 21.7(18) . . . . ?
C16F C16G C16A C16C -125(2) . . . . ?
C16L C16G C16A C16C -48(3) . . . . ?
C16M C16G C16A C16C -12(2) . . . . ?
C16K C16G C16A C16C -87.8(18) . . . . ?
C16H C16G C16A C16D 80(2) . . . . ?
C16F C16G C16A C16D -67(2) . . . . ?
C16L C16G C16A C16D 10(3) . . . . ?
C16M C16G C16A C16D 46(2) . . . . ?
C16K C16G C16A C16D -30(2) . . . . ?
C16H C16G C16A C16F 147(2) . . . . ?
C16L C16G C16A C16F 77(2) . . . . ?
C16M C16G C16A C16F 113.6(18) . . . . ?
C16K C16G C16A C16F 37.3(14) . . . . ?
C16F C16G C16A C16H -147(2) . . . . ?
C16L C16G C16A C16H -70(2) . . . . ?
C16M C16G C16A C16H -33.2(12) . . . . ?
C16K C16G C16A C16H -109.5(16) . . . . ?
C16H C16G C16A C16E 120.0(17) . . . . ?
C16F C16G C16A C16E -26.8(16) . . . . ?
C16L C16G C16A C16E 50(2) . . . . ?
C16M C16G C16A C16E 86.7(15) . . . . ?
C16K C16G C16A C16E 10.4(16) . . . . ?
C16M C16H C16A C16C -75(2) . . . . ?
C16G C16H C16A C16C -153(2) . . . . ?
C16N C16H C16A C16C -33.8(15) . . . . ?
C16L C16H C16A C16C -111.1(19) . . . . ?
C16M C16H C16A C16D -41(3) . . . . ?
C16G C16H C16A C16D -120(2) . . . . ?
C16C C16H C16A C16D 33.3(18) . . . . ?
C16N C16H C16A C16D -0.5(18) . . . . ?
C16L C16H C16A C16D -77.8(18) . . . . ?
C16M C16H C16A C16G 78(2) . . . . ?
C16C C16H C16A C16G 153(2) . . . . ?
C16N C16H C16A C16G 119.1(17) . . . . ?
C16L C16H C16A C16G 41.8(15) . . . . ?
C16M C16H C16A C16F 52(3) . . . . ?
C16G C16H C16A C16F -25.8(17) . . . . ?
C16C C16H C16A C16F 127(2) . . . . ?
C16N C16H C16A C16F 93.4(17) . . . . ?
C16L C16H C16A C16F 16.0(19) . . . . ?
C16M C16H C16A C16E 8(3) . . . . ?
C16G C16H C16A C16E -71(2) . . . . ?
C16C C16H C16A C16E 82(2) . . . . ?
C16N C16H C16A C16E 48.6(19) . . . . ?
C16L C16H C16A C16E -29(2) . . . . ?
C16J C16E C16A C16C 44(3) . . . . ?
C16D C16E C16A C16C -32.3(18) . . . . ?
C16F C16E C16A C16C 128(2) . . . . ?
C16I C16E C16A C16C 0.5(19) . . . . ?
C16K C16E C16A C16C 87.9(19) . . . . ?
C16J C16E C16A C16D 77(3) . . . . ?
C16F C16E C16A C16D 160(2) . . . . ?
C16I C16E C16A C16D 32.8(13) . . . . ?
C16K C16E C16A C16D 120.2(18) . . . . ?
C16J C16E C16A C16G -54(3) . . . . ?
C16D C16E C16A C16G -131.1(19) . . . . ?
C16F C16E C16A C16G 29.4(17) . . . . ?
C16I C16E C16A C16G -98.2(16) . . . . ?
C16K C16E C16A C16G -10.9(16) . . . . ?
C16J C16E C16A C16F -84(3) . . . . ?
C16D C16E C16A C16F -160(2) . . . . ?
C16I C16E C16A C16F -128(2) . . . . ?
C16K C16E C16A C16F -40.3(15) . . . . ?
C16J C16E C16A C16H -9(3) . . . . ?
C16D C16E C16A C16H -86(2) . . . . ?
C16F C16E C16A C16H 75(2) . . . . ?
C16I C16E C16A C16H -52.9(19) . . . . ?
C16K C16E C16A C16H 34(2) . . . . ?
C16M C16L C16K C16F -75(3) . . . . ?
C16G C16L C16K C16F 2.5(19) . . . . ?
C16B C16L C16K C16F -114.8(17) . . . . ?
C16H C16L C16K C16F -33(2) . . . . ?
C16M C16L C16K C16J 13(4) . . . . ?
C16G C16L C16K C16J 91(3) . . . . ?
C16B C16L C16K C16J -27(2) . . . . ?
C16H C16L C16K C16J 55(3) . . . . ?
C16F C16L C16K C16J 88(3) . . . . ?
C16M C16L C16K C16B 40(3) . . . . ?
C16G C16L C16K C16B 117.3(16) . . . . ?
C16H C16L C16K C16B 81.8(17) . . . . ?
C16F C16L C16K C16B 114.8(17) . . . . ?
C16M C16L C16K C16E -26(4) . . . . ?
C16G C16L C16K C16E 51(2) . . . . ?
C16B C16L C16K C16E -66.0(18) . . . . ?
C16H C16L C16K C16E 16(3) . . . . ?
C16F C16L C16K C16E 48.8(17) . . . . ?
C16M C16L C16K C16G -77(3) . . . . ?
C16B C16L C16K C16G -117.3(16) . . . . ?
C16H C16L C16K C16G -35.6(12) . . . . ?
C16F C16L C16K C16G -2.5(19) . . . . ?
C16E C16J C16K C16L -102(3) . . . . ?
C16I C16J C16K C16L -10(4) . . . . ?
C16B C16J C16K C16L 28(2) . . . . ?
C16D C16J C16K C16L -54(3) . . . . ?
C16F C16J C16K C16L -98(2) . . . . ?
C16E C16J C16K C16F -4(2) . . . . ?
C16I C16J C16K C16F 88(3) . . . . ?
C16B C16J C16K C16F 126.1(18) . . . . ?
C16D C16J C16K C16F 44(2) . . . . ?
C16E C16J C16K C16B -130(2) . . . . ?
C16I C16J C16K C16B -38(2) . . . . ?
C16D C16J C16K C16B -82.0(18) . . . . ?
C16F C16J C16K C16B -126.1(18) . . . . ?
C16I C16J C16K C16E 92(3) . . . . ?
C16B C16J C16K C16E 130(2) . . . . ?
C16D C16J C16K C16E 48.0(19) . . . . ?
C16F C16J C16K C16E 4(2) . . . . ?
C16E C16J C16K C16G -46(3) . . . . ?
C16I C16J C16K C16G 46(3) . . . . ?
C16B C16J C16K C16G 83.7(17) . . . . ?
C16D C16J C16K C16G 2(3) . . . . ?
C16F C16J C16K C16G -42.4(14) . . . . ?
C16J C16B C16K C16L -152(2) . . . . ?
C16N C16B C16K C16L -74(2) . . . . ?
C16I C16B C16K C16L -124.1(18) . . . . ?
C16M C16B C16K C16L -24.1(17) . . . . ?
C16J C16B C16K C16F -64(2) . . . . ?
C16N C16B C16K C16F 15(3) . . . . ?
C16I C16B C16K C16F -36(2) . . . . ?
C16L C16B C16K C16F 88(2) . . . . ?
C16M C16B C16K C16F 64(2) . . . . ?
C16N C16B C16K C16J 79(3) . . . . ?
C16I C16B C16K C16J 28.1(19) . . . . ?
C16L C16B C16K C16J 152(2) . . . . ?
C16M C16B C16K C16J 128(2) . . . . ?
C16J C16B C16K C16E -25.9(15) . . . . ?
C16N C16B C16K C16E 53(2) . . . . ?
C16I C16B C16K C16E 2.2(15) . . . . ?
C16L C16B C16K C16E 126.3(18) . . . . ?
C16M C16B C16K C16E 102.2(15) . . . . ?
C16J C16B C16K C16G -107(2) . . . . ?
C16N C16B C16K C16G -29(2) . . . . ?
C16I C16B C16K C16G -79.3(15) . . . . ?
C16L C16B C16K C16G 44.8(15) . . . . ?
C16M C16B C16K C16G 20.7(16) . . . . ?
C16J C16E C16K C16L 97(3) . . . . ?
C16D C16E C16K C16L 19(3) . . . . ?
C16F C16E C16K C16L -78(3) . . . . ?
C16I C16E C16K C16L 53(2) . . . . ?
C16A C16E C16K C16L -30(2) . . . . ?
C16J C16E C16K C16F 175(3) . . . . ?
C16D C16E C16K C16F 97(2) . . . . ?
C16I C16E C16K C16F 131(2) . . . . ?
C16A C16E C16K C16F 48.2(17) . . . . ?
C16D C16E C16K C16J -78(3) . . . . ?
C16F C16E C16K C16J -175(3) . . . . ?
C16I C16E C16K C16J -43(2) . . . . ?
C16A C16E C16K C16J -127(3) . . . . ?
C16J C16E C16K C16B 41(2) . . . . ?
C16D C16E C16K C16B -36.1(19) . . . . ?
C16F C16E C16K C16B -133(2) . . . . ?
C16I C16E C16K C16B -2.0(13) . . . . ?
C16A C16E C16K C16B -85.1(15) . . . . ?
C16J C16E C16K C16G 135(3) . . . . ?
C16D C16E C16K C16G 57.9(18) . . . . ?
C16F C16E C16K C16G -39.3(17) . . . . ?
C16I C16E C16K C16G 92.0(12) . . . . ?
C16A C16E C16K C16G 8.9(14) . . . . ?
C16H C16G C16K C16L 55(2) . . . . ?
C16F C16G C16K C16L 177(2) . . . . ?
C16A C16G C16K C16L 126(2) . . . . ?
C16M C16G C16K C16L 34.0(16) . . . . ?
C16H C16G C16K C16F -121(2) . . . . ?
C16L C16G C16K C16F -177(2) . . . . ?
C16A C16G C16K C16F -51.0(17) . . . . ?
C16M C16G C16K C16F -142.6(19) . . . . ?
C16H C16G C16K C16J -56(2) . . . . ?
C16F C16G C16K C16J 65(2) . . . . ?
C16L C16G C16K C16J -112(2) . . . . ?
C16A C16G C16K C16J 14(2) . . . . ?
C16M C16G C16K C16J -78(2) . . . . ?
C16H C16G C16K C16B 3(2) . . . . ?
C16F C16G C16K C16B 124(2) . . . . ?
C16L C16G C16K C16B -52.8(17) . . . . ?
C16A C16G C16K C16B 72.8(17) . . . . ?
C16M C16G C16K C16B -18.7(14) . . . . ?
C16H C16G C16K C16E -80.8(18) . . . . ?
C16F C16G C16K C16E 40.4(17) . . . . ?
C16L C16G C16K C16E -136(2) . . . . ?
C16A C16G C16K C16E -10.6(16) . . . . ?
C16M C16G C16K C16E -102.2(13) . . . . ?
C16G C16H C16M C16L -2(2) . . . . ?
C16C C16H C16M C16L -115(2) . . . . ?
C16A C16H C16M C16L -62(3) . . . . ?
C16N C16H C16M C16L -117(3) . . . . ?
C16G C16H C16M C16N 115(2) . . . . ?
C16C C16H C16M C16N 1(2) . . . . ?
C16A C16H C16M C16N 55(3) . . . . ?
C16L C16H C16M C16N 117(3) . . . . ?
C16G C16H C16M C16B 64(2) . . . . ?
C16C C16H C16M C16B -50(3) . . . . ?
C16A C16H C16M C16B 4(3) . . . . ?
C16N C16H C16M C16B -51.0(18) . . . . ?
C16L C16H C16M C16B 66(2) . . . . ?
C16C C16H C16M C16G -114(2) . . . . ?
C16A C16H C16M C16G -59.7(19) . . . . ?
C16N C16H C16M C16G -115(2) . . . . ?
C16L C16H C16M C16G 2(2) . . . . ?
C16G C16H C16M C16C 114(2) . . . . ?
C16A C16H C16M C16C 53.8(17) . . . . ?
C16N C16H C16M C16C -1(2) . . . . ?
C16L C16H C16M C16C 115(2) . . . . ?
C16K C16L C16M C16H 79(3) . . . . ?
C16G C16L C16M C16H 2(2) . . . . ?
C16B C16L C16M C16H 119.3(19) . . . . ?
C16F C16L C16M C16H 38(2) . . . . ?
C16K C16L C16M C16N -12(4) . . . . ?
C16G C16L C16M C16N -90(3) . . . . ?
C16B C16L C16M C16N 28(2) . . . . ?
C16H C16L C16M C16N -91(3) . . . . ?
C16F C16L C16M C16N -54(3) . . . . ?
C16K C16L C16M C16B -40(3) . . . . ?
C16G C16L C16M C16B -117.6(18) . . . . ?
C16H C16L C16M C16B -119.3(19) . . . . ?
C16F C16L C16M C16B -81.6(17) . . . . ?
C16K C16L C16M C16G 77(3) . . . . ?
C16B C16L C16M C16G 117.6(18) . . . . ?
C16H C16L C16M C16G -2(2) . . . . ?
C16F C16L C16M C16G 36.0(13) . . . . ?
C16K C16L C16M C16C 33(4) . . . . ?
C16G C16L C16M C16C -44(2) . . . . ?
C16B C16L C16M C16C 73.3(18) . . . . ?
C16H C16L C16M C16C -46.0(15) . . . . ?
C16F C16L C16M C16C -8(3) . . . . ?
C16C C16N C16M C16H -1(2) . . . . ?
C16I C16N C16M C16H -91(3) . . . . ?
C16B C16N C16M C16H -128(2) . . . . ?
C16D C16N C16M C16H -49(2) . . . . ?
C16C C16N C16M C16L 97(3) . . . . ?
C16I C16N C16M C16L 8(4) . . . . ?
C16B C16N C16M C16L -30(3) . . . . ?
C16D C16N C16M C16L 50(3) . . . . ?
C16H C16N C16M C16L 98(3) . . . . ?
C16C C16N C16M C16B 127(2) . . . . ?
C16I C16N C16M C16B 37(2) . . . . ?
C16D C16N C16M C16B 79.5(19) . . . . ?
C16H C16N C16M C16B 128(2) . . . . ?
C16C C16N C16M C16G 40(2) . . . . ?
C16I C16N C16M C16G -49(3) . . . . ?
C16B C16N C16M C16G -86.2(18) . . . . ?
C16D C16N C16M C16G -7(3) . . . . ?
C16H C16N C16M C16G 41.8(14) . . . . ?
C16I C16N C16M C16C -89(3) . . . . ?
C16B C16N C16M C16C -127(2) . . . . ?
C16D C16N C16M C16C -47.2(16) . . . . ?
C16H C16N C16M C16C 1(2) . . . . ?
C16J C16B C16M C16H -16(3) . . . . ?
C16N C16B C16M C16H 65(2) . . . . ?
C16I C16B C16M C16H 38(3) . . . . ?
C16L C16B C16M C16H -85(3) . . . . ?
C16K C16B C16M C16H -61(2) . . . . ?
C16J C16B C16M C16L 69(2) . . . . ?
C16N C16B C16M C16L 151(3) . . . . ?
C16I C16B C16M C16L 123.1(19) . . . . ?
C16K C16B C16M C16L 24.6(17) . . . . ?
C16J C16B C16M C16N -82(3) . . . . ?
C16I C16B C16M C16N -27.5(19) . . . . ?
C16L C16B C16M C16N -151(3) . . . . ?
C16K C16B C16M C16N -126(2) . . . . ?
C16J C16B C16M C16G 23(2) . . . . ?
C16N C16B C16M C16G 105(2) . . . . ?
C16I C16B C16M C16G 77.5(16) . . . . ?
C16L C16B C16M C16G -45.7(15) . . . . ?
C16K C16B C16M C16G -21.1(16) . . . . ?
C16J C16B C16M C16C -50(2) . . . . ?
C16N C16B C16M C16C 31.6(15) . . . . ?
C16I C16B C16M C16C 4.1(17) . . . . ?
C16L C16B C16M C16C -119.0(19) . . . . ?
C16K C16B C16M C16C -94.5(15) . . . . ?
C16F C16G C16M C16H 120(3) . . . . ?
C16L C16G C16M C16H -178(3) . . . . ?
C16A C16G C16M C16H 52.9(18) . . . . ?
C16K C16G C16M C16H 148(2) . . . . ?
C16H C16G C16M C16L 178(3) . . . . ?
C16F C16G C16M C16L -63(2) . . . . ?
C16A C16G C16M C16L -129(2) . . . . ?
C16K C16G C16M C16L -34.5(18) . . . . ?
C16H C16G C16M C16N -70(2) . . . . ?
C16F C16G C16M C16N 49(3) . . . . ?
C16L C16G C16M C16N 112(3) . . . . ?
C16A C16G C16M C16N -17(2) . . . . ?
C16K C16G C16M C16N 78(2) . . . . ?
C16H C16G C16M C16B -129(2) . . . . ?
C16F C16G C16M C16B -9(2) . . . . ?
C16L C16G C16M C16B 53.5(19) . . . . ?
C16A C16G C16M C16B -76.0(18) . . . . ?
C16K C16G C16M C16B 19.0(15) . . . . ?
C16H C16G C16M C16C -43.9(16) . . . . ?
C16F C16G C16M C16C 75.6(19) . . . . ?
C16L C16G C16M C16C 138(2) . . . . ?
C16A C16G C16M C16C 9.0(15) . . . . ?
C16K C16G C16M C16C 103.9(12) . . . . ?
C16N C16C C16M C16H 178(3) . . . . ?
C16D C16C C16M C16H -114(2) . . . . ?
C16A C16C C16M C16H -52(2) . . . . ?
C16I C16C C16M C16H -142(2) . . . . ?
C16N C16C C16M C16L -103(3) . . . . ?
C16H C16C C16M C16L 78(3) . . . . ?
C16D C16C C16M C16L -35(3) . . . . ?
C16A C16C C16M C16L 26(3) . . . . ?
C16I C16C C16M C16L -64(2) . . . . ?
C16H C16C C16M C16N -178(3) . . . . ?
C16D C16C C16M C16N 68(2) . . . . ?
C16A C16C C16M C16N 130(3) . . . . ?
C16I C16C C16M C16N 39.9(18) . . . . ?
C16N C16C C16M C16B -43.3(19) . . . . ?
C16H C16C C16M C16B 139(2) . . . . ?
C16D C16C C16M C16B 25(2) . . . . ?
C16A C16C C16M C16B 86.4(18) . . . . ?
C16I C16C C16M C16B -3.5(14) . . . . ?
C16N C16C C16M C16G -139(2) . . . . ?
C16H C16C C16M C16G 42.6(17) . . . . ?
C16D C16C C16M C16G -71.1(17) . . . . ?
C16A C16C C16M C16G -9.5(17) . . . . ?
C16I C16C C16M C16G -99.4(13) . . . . ?
C16L C16K C16F C16E 119(2) . . . . ?
C16J C16K C16F C16E 3.0(18) . . . . ?
C16B C16K C16F C16E 54(2) . . . . ?
C16G C16K C16F C16E 122(2) . . . . ?
C16L C16K C16F C16G -3(2) . . . . ?
C16J C16K C16F C16G -119(2) . . . . ?
C16B C16K C16F C16G -68(2) . . . . ?
C16E C16K C16F C16G -122(2) . . . . ?
C16L C16K C16F C16A 52(3) . . . . ?
C16J C16K C16F C16A -65(2) . . . . ?
C16B C16K C16F C16A -14(3) . . . . ?
C16E C16K C16F C16A -67.8(19) . . . . ?
C16G C16K C16F C16A 54.3(19) . . . . ?
C16L C16K C16F C16J 116(2) . . . . ?
C16B C16K C16F C16J 51.1(17) . . . . ?
C16E C16K C16F C16J -3.0(18) . . . . ?
C16G C16K C16F C16J 119(2) . . . . ?
C16J C16K C16F C16L -116(2) . . . . ?
C16B C16K C16F C16L -65.3(19) . . . . ?
C16E C16K C16F C16L -119(2) . . . . ?
C16G C16K C16F C16L 3(2) . . . . ?
C16J C16E C16F C16K -4(2) . . . . ?
C16D C16E C16F C16K -103(2) . . . . ?
C16I C16E C16F C16K -58(2) . . . . ?
C16A C16E C16F C16K -120.1(19) . . . . ?
C16J C16E C16F C16G 77(3) . . . . ?
C16D C16E C16F C16G -23(4) . . . . ?
C16I C16E C16F C16G 23(4) . . . . ?
C16K C16E C16F C16G 81(3) . . . . ?
C16A C16E C16F C16G -39(2) . . . . ?
C16J C16E C16F C16A 116(2) . . . . ?
C16D C16E C16F C16A 17(2) . . . . ?
C16I C16E C16F C16A 62(2) . . . . ?
C16K C16E C16F C16A 120.1(19) . . . . ?
C16D C16E C16F C16J -99(3) . . . . ?
C16I C16E C16F C16J -54(2) . . . . ?
C16K C16E C16F C16J 4(2) . . . . ?
C16A C16E C16F C16J -116(2) . . . . ?
C16J C16E C16F C16L 30(2) . . . . ?
C16D C16E C16F C16L -69(2) . . . . ?
C16I C16E C16F C16L -24(2) . . . . ?
C16K C16E C16F C16L 34.1(12) . . . . ?
C16A C16E C16F C16L -86.0(16) . . . . ?
C16H C16G C16F C16K 84(2) . . . . ?
C16L C16G C16F C16K 2.3(17) . . . . ?
C16A C16G C16F C16K 123.0(18) . . . . ?
C16M C16G C16F C16K 39.8(19) . . . . ?
C16H C16G C16F C16E 5(4) . . . . ?
C16L C16G C16F C16E -77(3) . . . . ?
C16A C16G C16F C16E 44(2) . . . . ?
C16M C16G C16F C16E -39(3) . . . . ?
C16K C16G C16F C16E -79(3) . . . . ?
C16H C16G C16F C16A -39(2) . . . . ?
C16L C16G C16F C16A -120.7(18) . . . . ?
C16M C16G C16F C16A -83.3(19) . . . . ?
C16K C16G C16F C16A -123.0(18) . . . . ?
C16H C16G C16F C16J 40(3) . . . . ?
C16L C16G C16F C16J -42(2) . . . . ?
C16A C16G C16F C16J 79.0(18) . . . . ?
C16M C16G C16F C16J -4(2) . . . . ?
C16K C16G C16F C16J -44.0(15) . . . . ?
C16H C16G C16F C16L 81(2) . . . . ?
C16A C16G C16F C16L 120.7(18) . . . . ?
C16M C16G C16F C16L 37.4(13) . . . . ?
C16K C16G C16F C16L -2.3(17) . . . . ?
C16C C16A C16F C16K 5(4) . . . . ?
C16D C16A C16F C16K 59(2) . . . . ?
C16G C16A C16F C16K -69(2) . . . . ?
C16H C16A C16F C16K -44(2) . . . . ?
C16E C16A C16F C16K 73(2) . . . . ?
C16C C16A C16F C16E -68(3) . . . . ?
C16D C16A C16F C16E -14.3(18) . . . . ?
C16G C16A C16F C16E -142(2) . . . . ?
C16H C16A C16F C16E -117.1(19) . . . . ?
C16C C16A C16F C16G 74(3) . . . . ?
C16D C16A C16F C16G 127.3(19) . . . . ?
C16H C16A C16F C16G 24.5(16) . . . . ?
C16E C16A C16F C16G 142(2) . . . . ?
C16C C16A C16F C16J -38(3) . . . . ?
C16D C16A C16F C16J 15.5(18) . . . . ?
C16G C16A C16F C16J -111.7(18) . . . . ?
C16H C16A C16F C16J -87.2(17) . . . . ?
C16E C16A C16F C16J 29.9(13) . . . . ?
C16C C16A C16F C16L 35(3) . . . . ?
C16D C16A C16F C16L 88.1(16) . . . . ?
C16G C16A C16F C16L -39.1(14) . . . . ?
C16H C16A C16F C16L -14.6(17) . . . . ?
C16E C16A C16F C16L 102.5(18) . . . . ?
C16E C16J C16F C16K 175(3) . . . . ?
C16I C16J C16F C16K -116(3) . . . . ?
C16B C16J C16F C16K -49.8(19) . . . . ?
C16D C16J C16F C16K -139(2) . . . . ?
C16I C16J C16F C16E 70(3) . . . . ?
C16K C16J C16F C16E -175(3) . . . . ?
C16B C16J C16F C16E 136(3) . . . . ?
C16D C16J C16F C16E 47(2) . . . . ?
C16E C16J C16F C16G -118(3) . . . . ?
C16I C16J C16F C16G -48(3) . . . . ?
C16K C16J C16F C16G 67(2) . . . . ?
C16B C16J C16F C16G 17(2) . . . . ?
C16D C16J C16F C16G -71.7(19) . . . . ?
C16E C16J C16F C16A -60(2) . . . . ?
C16I C16J C16F C16A 10(2) . . . . ?
C16K C16J C16F C16A 126(2) . . . . ?
C16B C16J C16F C16A 76(2) . . . . ?
C16D C16J C16F C16A -13.2(15) . . . . ?
C16E C16J C16F C16L -149(3) . . . . ?
C16I C16J C16F C16L -79.3(19) . . . . ?
C16K C16J C16F C16L 36.3(15) . . . . ?
C16B C16J C16F C16L -13.5(16) . . . . ?
C16D C16J C16F C16L -102.5(13) . . . . ?
C16M C16L C16F C16K 125(3) . . . . ?
C16G C16L C16F C16K -176(3) . . . . ?
C16B C16L C16F C16K 57.8(19) . . . . ?
C16H C16L C16F C16K 148(2) . . . . ?
C16M C16L C16F C16E 63(2) . . . . ?
C16K C16L C16F C16E -62(2) . . . . ?
C16G C16L C16F C16E 122(2) . . . . ?
C16B C16L C16F C16E -4(2) . . . . ?
C16H C16L C16F C16E 86.5(18) . . . . ?
C16M C16L C16F C16G -59(2) . . . . ?
C16K C16L C16F C16G 176(3) . . . . ?
C16B C16L C16F C16G -126(2) . . . . ?
C16H C16L C16F C16G -35.3(15) . . . . ?
C16M C16L C16F C16A -10(2) . . . . ?
C16K C16L C16F C16A -135(2) . . . . ?
C16G C16L C16F C16A 48.4(18) . . . . ?
C16B C16L C16F C16A -77.5(17) . . . . ?
C16H C16L C16F C16A 13.1(15) . . . . ?
C16M C16L C16F C16J 80(2) . . . . ?
C16K C16L C16F C16J -45.0(19) . . . . ?
C16G C16L C16F C16J 139(2) . . . . ?
C16B C16L C16F C16J 12.8(14) . . . . ?
C16H C16L C16F C16J 103.4(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.093
_chemical_absolute_configuration ?
