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

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

data_BGZ_26_0m
_database_code_depnum_ccdc_archive 'CCDC 1878740'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2018-11-13 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 N O6'
_chemical_formula_sum            'C16 H21 N O6'
_chemical_formula_weight         323.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   5.4441(3)
_cell_length_b                   18.1287(8)
_cell_length_c                   8.5243(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.698(3)
_cell_angle_gamma                90
_cell_volume                     837.14(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1551
_cell_measurement_theta_min      4.88
_cell_measurement_theta_max      66.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_T_max  0.8430
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5201
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.879
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measured_fraction_theta_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.773
_reflns_number_total             1983
_reflns_number_gt                1551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.794
_reflns_Friedel_fraction_full    0.778

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+2.4548P] 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     SHELXL
_refine_ls_extinction_coef       0.0029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.5(9)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         1983
_refine_ls_number_parameters     214
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2272(14) 0.3508(4) 0.9018(8) 0.082(2) Uani 1 1 d . . . . .
O2 O -0.0081(16) 0.5129(4) 0.7563(9) 0.096(3) Uani 1 1 d . . . . .
O3 O 0.2012(15) 0.5653(4) 0.5657(9) 0.095(3) Uani 1 1 d . . . . .
C10 C 0.425(2) 0.3049(6) 0.4189(14) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.5880 0.2948 0.4561 0.100 Uiso 1 1 calc R U . . .
O5 O 0.3090(18) 0.1787(5) 0.8903(11) 0.109(3) Uani 1 1 d . . . . .
O6 O 0.0440(16) 0.0880(4) 0.8136(9) 0.095(2) Uani 1 1 d . . . . .
N1 N 0.0034(15) 0.2827(4) 0.7362(9) 0.067(2) Uani 1 1 d . . . . .
C1 C -0.063(2) 0.3416(6) 0.8162(11) 0.069(3) Uani 1 1 d . . . . .
C2 C 0.1377(19) 0.3895(5) 0.7599(11) 0.068(3) Uani 1 1 d . . . . .
H2 H 0.2588 0.4036 0.8476 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2200(18) 0.3179(6) 0.6764(12) 0.073(3) Uani 1 1 d . . . . .
H3 H 0.3721 0.2985 0.7326 0.088 Uiso 1 1 calc R U . . .
C4 C 0.062(2) 0.4553(5) 0.6567(11) 0.066(3) Uani 1 1 d . . . . .
H4 H -0.0775 0.4420 0.5805 0.080 Uiso 1 1 calc R U . . .
C5 C 0.261(2) 0.4901(6) 0.5735(14) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.4210 0.4826 0.6317 0.103 Uiso 1 1 calc R U . . .
H5B H 0.2633 0.4696 0.4686 0.103 Uiso 1 1 calc R U . . .
C6 C 0.067(2) 0.5809(6) 0.6941(13) 0.079(3) Uani 1 1 d . . . . .
C7A C 0.190(6) 0.633(2) 0.810(3) 0.110(11) Uiso 0.65(7) 1 d . . P A 1
H7A1 H 0.3442 0.6129 0.8542 0.165 Uiso 0.65(7) 1 calc R U P A 1
H7A2 H 0.0858 0.6420 0.8928 0.165 Uiso 0.65(7) 1 calc R U P A 1
H7A3 H 0.2194 0.6791 0.7585 0.165 Uiso 0.65(7) 1 calc R U P A 1
C7B C 0.277(10) 0.595(4) 0.839(6) 0.12(2) Uiso 0.35(7) 1 d . . P A 2
H7B1 H 0.3867 0.5538 0.8507 0.181 Uiso 0.35(7) 1 calc R U P A 2
H7B2 H 0.2003 0.6021 0.9350 0.181 Uiso 0.35(7) 1 calc R U P A 2
H7B3 H 0.3693 0.6389 0.8185 0.181 Uiso 0.35(7) 1 calc R U P A 2
C8 C -0.165(3) 0.6217(8) 0.633(2) 0.140(6) Uani 1 1 d . . . . .
H8A H -0.1218 0.6654 0.5782 0.210 Uiso 1 1 calc R U . . .
H8B H -0.2557 0.6353 0.7196 0.210 Uiso 1 1 calc R U . . .
H8C H -0.2659 0.5905 0.5618 0.210 Uiso 1 1 calc R U . . .
C9 C 0.2362(19) 0.3150(6) 0.5041(12) 0.068(2) Uani 1 1 d . . . . .
O4 O 0.0249(12) 0.3288(4) 0.4091(8) 0.078(2) Uani 1 1 d . . . . .
C12 C 0.090(2) 0.3266(7) 0.2577(13) 0.086(3) Uani 1 1 d . . . . .
H12 H -0.0179 0.3336 0.1672 0.103 Uiso 1 1 calc R U . . .
C11 C 0.326(2) 0.3130(7) 0.2598(16) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.4143 0.3093 0.1720 0.110 Uiso 1 1 calc R U . . .
C13 C -0.076(2) 0.2066(5) 0.7405(13) 0.075(3) Uani 1 1 d . . . . .
H13A H -0.1159 0.1889 0.6336 0.090 Uiso 1 1 calc R U . . .
H13B H -0.2246 0.2036 0.7944 0.090 Uiso 1 1 calc R U . . .
C14 C 0.122(3) 0.1580(7) 0.8240(13) 0.083(3) Uani 1 1 d . . . . .
C15 C 0.205(3) 0.0312(7) 0.8915(15) 0.117(5) Uani 1 1 d . . . . .
H15A H 0.2975 0.0523 0.9840 0.140 Uiso 1 1 calc R U . . .
H15B H 0.1047 -0.0087 0.9262 0.140 Uiso 1 1 calc R U . . .
C16 C 0.373(3) 0.0026(9) 0.7889(18) 0.135(6) Uani 1 1 d . . . . .
H16A H 0.2839 -0.0107 0.6900 0.202 Uiso 1 1 calc R U . . .
H16B H 0.4534 -0.0403 0.8359 0.202 Uiso 1 1 calc R U . . .
H16C H 0.4940 0.0394 0.7717 0.202 Uiso 1 1 calc R U . . .


_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 C1 1.220(12) . ?
O2 C4 1.422(11) . ?
O2 C6 1.418(13) . ?
O3 C6 1.405(12) . ?
O3 C5 1.400(12) . ?
C10 C9 1.328(13) . ?
C10 C11 1.416(16) . ?
C10 H10 0.9300 . ?
O5 C14 1.178(14) . ?
O6 C14 1.339(15) . ?
O6 C15 1.468(13) . ?
N1 C1 1.337(12) . ?
N1 C13 1.447(13) . ?
N1 C3 1.476(12) . ?
C1 C2 1.511(13) . ?
C2 C4 1.514(13) . ?
C2 C3 1.567(14) . ?
C2 H2 0.9800 . ?
C3 C9 1.482(14) . ?
C3 H3 0.9800 . ?
C4 C5 1.491(13) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7A 1.48(2) . ?
C6 C8 1.512(16) . ?
C6 C7B 1.62(5) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O4 1.363(10) . ?
O4 C12 1.373(13) . ?
C12 C11 1.309(15) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.513(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.423(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C4 O2 C6 108.1(7) . . ?
C6 O3 C5 107.2(8) . . ?
C9 C10 C11 105.6(10) . . ?
C9 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
C14 O6 C15 117.7(10) . . ?
C1 N1 C13 130.7(9) . . ?
C1 N1 C3 95.5(8) . . ?
C13 N1 C3 132.3(8) . . ?
O1 C1 N1 131.8(10) . . ?
O1 C1 C2 135.0(10) . . ?
N1 C1 C2 93.2(8) . . ?
C4 C2 C1 118.3(8) . . ?
C4 C2 C3 117.5(8) . . ?
C1 C2 C3 85.2(7) . . ?
C4 C2 H2 111.2 . . ?
C1 C2 H2 111.2 . . ?
C3 C2 H2 111.2 . . ?
C9 C3 N1 117.1(9) . . ?
C9 C3 C2 121.9(9) . . ?
N1 C3 C2 85.8(7) . . ?
C9 C3 H3 109.9 . . ?
N1 C3 H3 109.9 . . ?
C2 C3 H3 109.9 . . ?
O2 C4 C2 107.7(7) . . ?
O2 C4 C5 102.9(8) . . ?
C2 C4 C5 116.2(9) . . ?
O2 C4 H4 109.9 . . ?
C2 C4 H4 109.9 . . ?
C5 C4 H4 109.9 . . ?
O3 C5 C4 105.0(9) . . ?
O3 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
O3 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O3 C6 O2 107.9(8) . . ?
O3 C6 C7A 114.4(13) . . ?
O2 C6 C7A 115.9(16) . . ?
O3 C6 C8 108.2(10) . . ?
O2 C6 C8 107.1(10) . . ?
C7A C6 C8 102.9(19) . . ?
O3 C6 C7B 104(2) . . ?
O2 C6 C7B 94(3) . . ?
C8 C6 C7B 133(3) . . ?
C6 C7A H7A1 109.5 . . ?
C6 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6 C7B H7B1 109.5 . . ?
C6 C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 O4 110.8(9) . . ?
C10 C9 C3 132.2(10) . . ?
O4 C9 C3 116.9(9) . . ?
C9 O4 C12 105.8(8) . . ?
C11 C12 O4 109.7(11) . . ?
C11 C12 H12 125.1 . . ?
O4 C12 H12 125.1 . . ?
C12 C11 C10 108.2(11) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
N1 C13 C14 111.4(10) . . ?
N1 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O5 C14 O6 125.9(11) . . ?
O5 C14 C13 125.6(12) . . ?
O6 C14 C13 108.4(11) . . ?
C16 C15 O6 111.6(11) . . ?
C16 C15 H15A 109.3 . . ?
O6 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
O6 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C13 N1 C1 O1 -9.4(19) . . . . ?
C3 N1 C1 O1 -176.5(11) . . . . ?
C13 N1 C1 C2 170.6(10) . . . . ?
C3 N1 C1 C2 3.5(8) . . . . ?
O1 C1 C2 C4 -64.5(15) . . . . ?
N1 C1 C2 C4 115.5(9) . . . . ?
O1 C1 C2 C3 176.7(12) . . . . ?
N1 C1 C2 C3 -3.3(8) . . . . ?
C1 N1 C3 C9 -127.3(10) . . . . ?
C13 N1 C3 C9 65.9(14) . . . . ?
C1 N1 C3 C2 -3.4(8) . . . . ?
C13 N1 C3 C2 -170.2(11) . . . . ?
C4 C2 C3 C9 3.0(14) . . . . ?
C1 C2 C3 C9 122.5(10) . . . . ?
C4 C2 C3 N1 -116.5(9) . . . . ?
C1 C2 C3 N1 3.0(7) . . . . ?
C6 O2 C4 C2 144.4(9) . . . . ?
C6 O2 C4 C5 21.0(11) . . . . ?
C1 C2 C4 O2 79.2(11) . . . . ?
C3 C2 C4 O2 179.1(9) . . . . ?
C1 C2 C4 C5 -166.0(9) . . . . ?
C3 C2 C4 C5 -66.1(12) . . . . ?
C6 O3 C5 C4 27.2(13) . . . . ?
O2 C4 C5 O3 -29.5(12) . . . . ?
C2 C4 C5 O3 -147.0(9) . . . . ?
C5 O3 C6 O2 -14.3(13) . . . . ?
C5 O3 C6 C7A 116(2) . . . . ?
C5 O3 C6 C8 -129.9(12) . . . . ?
C5 O3 C6 C7B 84(3) . . . . ?
C4 O2 C6 O3 -5.2(12) . . . . ?
C4 O2 C6 C7A -134.8(18) . . . . ?
C4 O2 C6 C8 111.1(11) . . . . ?
C4 O2 C6 C7B -111(2) . . . . ?
C11 C10 C9 O4 0.0(12) . . . . ?
C11 C10 C9 C3 -175.9(11) . . . . ?
N1 C3 C9 C10 -140.9(11) . . . . ?
C2 C3 C9 C10 116.2(13) . . . . ?
N1 C3 C9 O4 43.4(13) . . . . ?
C2 C3 C9 O4 -59.5(13) . . . . ?
C10 C9 O4 C12 0.4(11) . . . . ?
C3 C9 O4 C12 177.0(9) . . . . ?
C9 O4 C12 C11 -0.6(12) . . . . ?
O4 C12 C11 C10 0.7(14) . . . . ?
C9 C10 C11 C12 -0.4(14) . . . . ?
C1 N1 C13 C14 -106.7(12) . . . . ?
C3 N1 C13 C14 55.8(14) . . . . ?
C15 O6 C14 O5 0.0(18) . . . . ?
C15 O6 C14 C13 -178.1(9) . . . . ?
N1 C13 C14 O5 6.3(17) . . . . ?
N1 C13 C14 O6 -175.5(9) . . . . ?
C14 O6 C15 C16 -89.8(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C3 H3 O1 0.98 2.67 3.458(13) 138.0 1_655
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C7B H7B2 O6 0.96 2.64 3.58(5) 166.5 2_557
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C3 H3 O1 0.98 2.67 3.458(13) 138.0 1_655
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C3 H3 O1 0.98 2.67 3.458(13) 138.0 1_655
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C3 H3 O1 0.98 2.67 3.458(13) 138.0 1_655
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554
C10 H10 O4 0.93 2.53 3.303(13) 141.1 1_655
C3 H3 O5 0.98 2.59 3.123(13) 113.9 .
C4 H4 O4 0.98 2.61 3.109(12) 111.7 .
C12 H12 O1 0.93 2.45 3.367(13) 168.6 1_554

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.064

_shelxl_version_number           2014-3



