# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     ?
_publ_contact_author_email       liuxiaohuaww@163.com
_publ_contact_author_phone       ?
_publ_contact_author_name        'Xiaoming Feng'
loop_
_publ_author_name
'Yang Yang'
'Shunxi Dong'
'Xiaohua Liu'
'Lili Lin'
'Xiaoming Feng'

data_120104_s1_yy
_database_code_depnum_ccdc_archive 'CCDC 869057'
#TrackingRef '120104_s1_yy.cif'

_audit_creation_date             2012-01-10
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C18 H19 Br N O5'
_chemical_formula_sum            'C18 H19 Br N O5'
_chemical_formula_weight         409.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20O6N1Br1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.3520(5)
_cell_length_b                   12.0788(10)
_cell_length_c                   21.7041(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2189.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    135.05(10)
_cell_measurement_theta_max      29.1589
_cell_measurement_theta_min      2.9592
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8232
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      135.05(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega 36.00 63.00 0.6000 35.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 178.0000 -60.0000 45

#__ type_ start__ end____ width___ exp.time_
2 omega -42.00 61.20 0.6000 35.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 -19.0000 -120.0000 172

#__ type_ start__ end____ width___ exp.time_
3 omega -6.00 82.20 0.6000 35.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 38.0000 90.0000 147
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0810657000
_diffrn_orient_matrix_UB_12      -0.0167268000
_diffrn_orient_matrix_UB_13      0.0030213000
_diffrn_orient_matrix_UB_21      -0.0179500000
_diffrn_orient_matrix_UB_22      -0.0243516000
_diffrn_orient_matrix_UB_23      0.0288415000
_diffrn_orient_matrix_UB_31      -0.0181281000
_diffrn_orient_matrix_UB_32      -0.0507233000
_diffrn_orient_matrix_UB_33      -0.0150476000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2129
_reflns_number_total             3798
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       0.0013(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2810
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Br1A Br 0.3405(2) 0.5405(2) 0.22567(8) 0.1022(8) Uani 0.746(3) 1 d P A 1
Br1B Br 0.2712(7) 0.4796(7) 0.2113(3) 0.1022(8) Uani 0.254(3) 1 d PD A 2
O1 O 0.3832(7) 0.7822(5) 0.5015(4) 0.085(2) Uani 1 1 d . A .
O2 O -0.1438(7) 0.2795(4) 0.4666(3) 0.0633(16) Uani 1 1 d . A .
O3 O -0.2239(6) 0.4318(4) 0.4232(3) 0.0557(14) Uani 1 1 d . A .
O4 O -0.0086(6) 0.3695(5) 0.6070(3) 0.0607(15) Uani 1 1 d . . .
O5 O -0.2376(6) 0.4565(5) 0.5859(3) 0.0658(16) Uani 1 1 d D . .
N1 N 0.2118(7) 0.6363(5) 0.5226(4) 0.0538(19) Uani 1 1 d . A .
C1 C 0.2529(13) 0.4975(12) 0.2996(5) 0.095(4) Uani 1 1 d D . .
C2 C 0.1687(11) 0.5728(7) 0.3340(5) 0.074(3) Uani 1 1 d . A .
H2 H 0.1454 0.6413 0.3167 0.089 Uiso 1 1 calc R . .
C3 C 0.1184(9) 0.5521(7) 0.3916(4) 0.0515(19) Uani 1 1 d . . .
H3 H 0.0502 0.6026 0.4105 0.062 Uiso 1 1 calc R A .
C4 C 0.1633(8) 0.4603(6) 0.4233(4) 0.0420(16) Uani 1 1 d . A .
C5 C 0.2517(9) 0.3824(5) 0.3916(4) 0.0456(18) Uani 1 1 d . . .
H5 H 0.2814 0.3181 0.4123 0.055 Uiso 1 1 calc R A .
C6 C 0.2986(13) 0.3945(11) 0.3311(5) 0.088(3) Uani 1 1 d . A .
H6 H 0.3568 0.3397 0.3110 0.106 Uiso 1 1 calc R . .
C7 C 0.1269(7) 0.4423(5) 0.4920(3) 0.0402(16) Uani 1 1 d . . .
H7 H 0.1547 0.3652 0.5011 0.048 Uiso 1 1 calc R A .
C8 C 0.2335(9) 0.5135(6) 0.5326(4) 0.0436(17) Uani 1 1 d . A .
H8 H 0.2085 0.4969 0.5757 0.052 Uiso 1 1 calc R . .
C9 C 0.4082(8) 0.4997(5) 0.5236(3) 0.0370(15) Uani 1 1 d . . .
H9 H 0.4608 0.4319 0.5256 0.044 Uiso 1 1 calc R A .
C10 C 0.4797(9) 0.5937(6) 0.5125(4) 0.051(2) Uani 1 1 d . A .
H10 H 0.5890 0.6035 0.5064 0.062 Uiso 1 1 calc R . .
C11 C 0.3545(10) 0.6835(6) 0.5113(5) 0.059(2) Uani 1 1 d . . .
C12 C -0.0539(8) 0.4541(6) 0.5050(3) 0.0377(15) Uani 1 1 d . A .
H12 H -0.0878 0.5307 0.4977 0.045 Uiso 1 1 calc R . .
C13 C -0.1461(7) 0.3770(6) 0.4639(3) 0.0341(15) Uani 1 1 d . . .
C14 C -0.3027(16) 0.3649(11) 0.3692(6) 0.102(4) Uani 1 1 d . . .
H14A H -0.3579 0.3011 0.3862 0.122 Uiso 1 1 calc R A .
H14B H -0.3819 0.4112 0.3491 0.122 Uiso 1 1 calc R . .
C15 C -0.186(2) 0.3267(15) 0.3229(8) 0.141(6) Uani 1 1 d . A .
H15A H -0.0864 0.3643 0.3289 0.211 Uiso 1 1 calc R . .
H15B H -0.2265 0.3424 0.2824 0.211 Uiso 1 1 calc R . .
H15C H -0.1706 0.2483 0.3272 0.211 Uiso 1 1 calc R . .
C16 C -0.0941(8) 0.4204(5) 0.5705(4) 0.0450(18) Uani 1 1 d . A .
C17A C -0.315(8) 0.452(6) 0.6503(15) 0.105(9) Uani 0.40(2) 1 d PD B 1
H17A H -0.4287 0.4676 0.6464 0.126 Uiso 0.40(2) 1 calc PR B 1
H17B H -0.3031 0.3786 0.6671 0.126 Uiso 0.40(2) 1 calc PR B 1
C17B C -0.282(4) 0.427(3) 0.6521(10) 0.105(9) Uani 0.60(2) 1 d PD B 2
H17C H -0.3369 0.3567 0.6533 0.126 Uiso 0.60(2) 1 calc PR B 2
H17D H -0.1861 0.4220 0.6771 0.126 Uiso 0.60(2) 1 calc PR B 2
C18A C -0.243(8) 0.534(5) 0.694(3) 0.175(15) Uani 0.40(2) 1 d PD B 1
H18A H -0.2707 0.5147 0.7354 0.262 Uiso 0.40(2) 1 calc PR B 1
H18B H -0.2822 0.6069 0.6847 0.262 Uiso 0.40(2) 1 calc PR B 1
H18C H -0.1282 0.5332 0.6895 0.262 Uiso 0.40(2) 1 calc PR B 1
C18B C -0.387(5) 0.515(3) 0.6762(15) 0.175(15) Uani 0.60(2) 1 d PD B 2
H18D H -0.4299 0.4933 0.7154 0.262 Uiso 0.60(2) 1 calc PR B 2
H18E H -0.4739 0.5278 0.6478 0.262 Uiso 0.60(2) 1 calc PR B 2
H18F H -0.3271 0.5826 0.6810 0.262 Uiso 0.60(2) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1A 0.0776(12) 0.163(2) 0.0660(9) 0.0106(11) 0.0128(9) -0.0027(12)
Br1B 0.0776(12) 0.163(2) 0.0660(9) 0.0106(11) 0.0128(9) -0.0027(12)
O1 0.041(3) 0.044(3) 0.169(8) 0.008(4) -0.013(4) -0.004(3)
O2 0.056(4) 0.047(3) 0.086(4) 0.007(3) -0.009(3) -0.009(3)
O3 0.049(3) 0.056(3) 0.062(3) 0.004(3) -0.012(3) -0.009(3)
O4 0.045(3) 0.076(4) 0.061(4) 0.008(3) 0.002(3) 0.009(3)
O5 0.041(3) 0.098(4) 0.059(4) 0.011(3) 0.014(3) 0.016(3)
N1 0.028(3) 0.035(3) 0.098(6) -0.016(3) -0.010(3) -0.009(3)
C1 0.052(5) 0.150(10) 0.082(7) 0.014(7) 0.012(5) 0.008(7)
C2 0.051(5) 0.054(5) 0.118(9) 0.011(5) 0.033(6) 0.013(4)
C3 0.045(4) 0.057(5) 0.052(4) 0.015(4) 0.004(4) 0.006(4)
C4 0.028(3) 0.036(3) 0.062(4) -0.003(3) 0.004(3) -0.002(3)
C5 0.048(4) 0.030(4) 0.058(5) -0.009(3) -0.010(4) 0.006(3)
C6 0.064(6) 0.123(9) 0.077(7) -0.018(7) 0.002(5) 0.054(6)
C7 0.031(3) 0.034(3) 0.056(4) 0.004(3) 0.001(3) -0.002(3)
C8 0.032(3) 0.047(4) 0.052(4) 0.001(3) -0.004(3) -0.014(3)
C9 0.038(4) 0.030(3) 0.043(4) -0.001(3) 0.005(3) -0.002(3)
C10 0.032(3) 0.039(4) 0.083(6) 0.000(4) -0.003(4) 0.005(3)
C11 0.040(4) 0.036(4) 0.099(7) 0.003(4) 0.009(4) -0.001(3)
C12 0.035(3) 0.027(3) 0.051(4) -0.008(3) 0.002(3) -0.007(3)
C13 0.022(3) 0.038(4) 0.043(4) 0.004(3) -0.005(3) -0.004(3)
C14 0.097(9) 0.101(8) 0.108(10) 0.006(7) -0.059(8) -0.021(7)
C15 0.152(14) 0.162(14) 0.109(12) -0.047(11) 0.008(11) -0.039(13)
C16 0.032(3) 0.030(3) 0.073(5) 0.000(3) -0.007(4) 0.007(3)
C17A 0.067(16) 0.17(2) 0.079(9) 0.062(10) 0.005(8) 0.031(15)
C17B 0.067(16) 0.17(2) 0.079(9) 0.062(10) 0.005(8) 0.031(15)
C18A 0.19(3) 0.20(2) 0.13(2) -0.013(18) 0.07(3) 0.11(3)
C18B 0.19(3) 0.20(2) 0.13(2) -0.013(18) 0.07(3) 0.11(3)

_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
Br1A C1 1.839(11) . ?
Br1B C1 1.935(12) . ?
O1 C11 1.235(9) . ?
O2 C13 1.180(8) . ?
O3 C13 1.281(8) . ?
O3 C14 1.568(12) . ?
O4 C16 1.232(9) . ?
O5 C16 1.318(9) . ?
O5 C17A 1.541(19) . ?
O5 C17B 1.525(17) . ?
N1 C8 1.510(10) . ?
N1 C11 1.343(10) . ?
C1 C2 1.371(15) . ?
C1 C6 1.469(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.342(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(10) . ?
C4 C5 1.380(10) . ?
C4 C7 1.537(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.519(10) . ?
C7 C12 1.542(9) . ?
C8 H8 0.9800 . ?
C8 C9 1.481(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.305(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.507(11) . ?
C12 H12 0.9800 . ?
C12 C13 1.502(9) . ?
C12 C16 1.516(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.47(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A C18A 1.50(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C18B 1.476(19) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?

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
C13 O3 C14 117.5(7) . . ?
C16 O5 C17A 127(3) . . ?
C16 O5 C17B 112.6(13) . . ?
C17B O5 C17A 15(3) . . ?
C11 N1 C8 109.7(6) . . ?
Br1A C1 Br1B 30.1(3) . . ?
C2 C1 Br1A 119.5(10) . . ?
C2 C1 Br1B 130.8(10) . . ?
C2 C1 C6 116.2(10) . . ?
C6 C1 Br1A 122.8(8) . . ?
C6 C1 Br1B 110.2(9) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(9) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(8) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 116.9(8) . . ?
C3 C4 C7 123.5(7) . . ?
C5 C4 C7 119.5(7) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 C4 123.6(8) . . ?
C6 C5 H5 118.2 . . ?
C1 C6 H6 121.3 . . ?
C5 C6 C1 117.3(8) . . ?
C5 C6 H6 121.3 . . ?
C4 C7 H7 106.4 . . ?
C4 C7 C12 111.0(6) . . ?
C8 C7 C4 111.5(6) . . ?
C8 C7 H7 106.4 . . ?
C8 C7 C12 114.6(6) . . ?
C12 C7 H7 106.4 . . ?
N1 C8 C7 113.7(6) . . ?
N1 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C9 C8 N1 102.1(6) . . ?
C9 C8 C7 115.9(6) . . ?
C9 C8 H8 108.2 . . ?
C8 C9 H9 123.9 . . ?
C10 C9 C8 112.1(6) . . ?
C10 C9 H9 123.9 . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(6) . . ?
C11 C10 H10 125.9 . . ?
O1 C11 N1 127.9(7) . . ?
O1 C11 C10 124.3(7) . . ?
N1 C11 C10 107.9(6) . . ?
C7 C12 H12 109.9 . . ?
C13 C12 C7 109.6(6) . . ?
C13 C12 H12 109.9 . . ?
C13 C12 C16 106.0(5) . . ?
C16 C12 C7 111.3(6) . . ?
C16 C12 H12 109.9 . . ?
O2 C13 O3 123.9(7) . . ?
O2 C13 C12 125.6(7) . . ?
O3 C13 C12 110.5(6) . . ?
O3 C14 H14A 108.9 . . ?
O3 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 O3 113.3(10) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O5 121.9(8) . . ?
O4 C16 C12 127.5(7) . . ?
O5 C16 C12 110.5(6) . . ?
O5 C17A H17A 109.1 . . ?
O5 C17A H17B 109.1 . . ?
H17A C17A H17B 107.8 . . ?
C18A C17A O5 113(4) . . ?
C18A C17A H17A 109.1 . . ?
C18A C17A H17B 109.1 . . ?
O5 C17B H17C 110.0 . . ?
O5 C17B H17D 110.0 . . ?
H17C C17B H17D 108.4 . . ?
C18B C17B O5 108(2) . . ?
C18B C17B H17C 110.0 . . ?
C18B C17B H17D 110.0 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?