# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_fhr1_p212121_a
_audit_block_doi                 10.5517/ccdc.csd.cc23h4f6
_database_code_depnum_ccdc_archive 'CCDC 1950967'
loop_
_audit_author_name
_audit_author_address
'Haruhiko Fukaya'
;Tokyo University of Pharmacy and Life Sciences
Japan
;

_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;
_publcif_datablock.id            {0c129956-ee5a-40e3-979d-db80c0718155}
#============================================================================== 
# KO-28-48
#==============================================================================
_audit_creation_date             'February 9 2016'
_audit_creation_method           SHELXL-97

#==============================================================================

#  CHEMICAL DATA

#==============================================================================

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 N2 O10'
_chemical_formula_sum            'C17 H18 N2 O10'
_chemical_formula_weight         410.33
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_absolute_configuration ad

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'

#==============================================================================

#   CRYSTAL DATA

#==============================================================================


_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'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.1460(2)
_cell_length_b                   10.6897(3)
_cell_length_c                   31.9749(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1758.91(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      72.41

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.120
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   numerical

_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   
;
Crystal Faces plugin in Bruker APEX2 software
;

#==============================================================================

#   EXPERIMENTAL DATA

#==============================================================================

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            13143
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_full        66.583
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3063
_reflns_number_gt                2903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXTL Intrinsic Phasing (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (A.L.Spek, 209)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.6240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_number_reflns         3063
_refine_ls_number_parameters     312
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.3715(5) 0.8419(2) 0.58040(7) 0.0192(5) Uani 1 1 d . U . . .
C2 C 0.4065(5) 0.7762(3) 0.65084(8) 0.0246(6) Uani 1 1 d . U . . .
H2A H 0.3234 0.6983 0.6408 0.030 Uiso 1 1 calc R U . . .
H2B H 0.2757 0.8255 0.6665 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6349(5) 0.7458(2) 0.67858(8) 0.0237(6) Uani 1 1 d . U . . .
H3 H 0.7716 0.7028 0.6616 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5509(6) 0.6607(3) 0.71402(8) 0.0272(6) Uani 1 1 d D U . . .
H4 H 0.4336 0.7038 0.7344 0.041 Uiso 1 1 calc R U . A 1
C5 C 0.8062(14) 0.6154(9) 0.7344(3) 0.028(3) Uani 0.407(12) 1 d D U P B 1
H5A H 0.9514 0.6150 0.7141 0.042 Uiso 0.407(12) 1 calc R U P B 1
H5B H 0.8540 0.6677 0.7588 0.042 Uiso 0.407(12) 1 calc R U P B 1
C6 C 0.7321(17) 0.4833(6) 0.7476(3) 0.029(2) Uani 0.407(12) 1 d D U P B 1
H6A H 0.8874 0.4303 0.7521 0.043 Uiso 0.407(12) 1 calc R U P B 1
H6B H 0.6244 0.4835 0.7733 0.043 Uiso 0.407(12) 1 calc R U P B 1
C5B C 0.7478(16) 0.6160(7) 0.7465(2) 0.029(2) Uani 0.593(12) 1 d D U P B 2
H5C H 0.8917 0.6766 0.7500 0.044 Uiso 0.593(12) 1 calc R U P B 2
H5D H 0.6648 0.6004 0.7739 0.044 Uiso 0.593(12) 1 calc R U P B 2
C6B C 0.8404(11) 0.4957(4) 0.72637(19) 0.0275(17) Uani 0.593(12) 1 d D U P B 2
H6C H 0.9226 0.4393 0.7471 0.041 Uiso 0.593(12) 1 calc R U P B 2
H6D H 0.9638 0.5121 0.7033 0.041 Uiso 0.593(12) 1 calc R U P B 2
C7 C 0.5781(7) 0.4413(3) 0.70986(9) 0.0342(7) Uani 1 1 d . U . . .
H7 H 0.4382 0.3900 0.7231 0.051 Uiso 1 1 calc R U . B 1
C8 C 0.6313(18) 0.3660(6) 0.6685(3) 0.0279(19) Uani 0.644(11) 1 d D U P B 1
H8 H 0.7205 0.4190 0.6471 0.042 Uiso 0.644(11) 1 calc R U P B 1
C9 C 0.3926(10) 0.3026(5) 0.65056(17) 0.0293(15) Uani 0.644(11) 1 d D U P B 1
H9A H 0.3045 0.3568 0.6298 0.044 Uiso 0.644(11) 1 calc R U P B 1
H9B H 0.2677 0.2798 0.6728 0.044 Uiso 0.644(11) 1 calc R U P B 1
C10 C 0.5063(11) 0.1872(5) 0.63000(16) 0.0310(14) Uani 0.644(11) 1 d D U P B 1
H10A H 0.3891 0.1143 0.6330 0.047 Uiso 0.644(11) 1 calc R U P B 1
H10B H 0.5413 0.2018 0.5999 0.047 Uiso 0.644(11) 1 calc R U P B 1
C8B C 0.672(3) 0.3833(7) 0.6762(5) 0.022(3) Uani 0.356(11) 1 d D U P B 2
H8D H 0.8121 0.4392 0.6652 0.034 Uiso 0.356(11) 1 calc R U P B 2
C9B C 0.4913(19) 0.3599(9) 0.6396(2) 0.024(2) Uani 0.356(11) 1 d D U P B 2
H9C H 0.4892 0.4322 0.6203 0.037 Uiso 0.356(11) 1 calc R U P B 2
H9D H 0.3119 0.3432 0.6493 0.037 Uiso 0.356(11) 1 calc R U P B 2
C10B C 0.608(2) 0.2454(10) 0.6187(3) 0.034(3) Uani 0.356(11) 1 d D U P B 2
H10C H 0.7313 0.2707 0.5966 0.051 Uiso 0.356(11) 1 calc R U P B 2
H10D H 0.4690 0.1938 0.6059 0.051 Uiso 0.356(11) 1 calc R U P B 2
C11 C 0.7524(6) 0.1689(3) 0.65391(8) 0.0276(6) Uani 1 1 d . U . . .
C12 C 0.5030(5) 0.9080(2) 0.54488(7) 0.0173(5) Uani 1 1 d . U . . .
C13 C 0.3971(5) 0.8901(2) 0.50534(8) 0.0177(5) Uani 1 1 d . U . . .
H13 H 0.2516 0.8366 0.5016 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5065(5) 0.9511(2) 0.47172(7) 0.0176(5) Uani 1 1 d . U . . .
C15 C 0.7169(5) 1.0305(2) 0.47557(8) 0.0181(5) Uani 1 1 d . U . . .
H15 H 0.7909 1.0715 0.4521 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8139(5) 1.0470(2) 0.51544(8) 0.0185(5) Uani 1 1 d . U . . .
C17 C 0.7153(5) 0.9872(2) 0.55043(8) 0.0182(5) Uani 1 1 d . U . . .
H17 H 0.7899 0.9997 0.5773 0.022 Uiso 1 1 calc R U . . .
N1 N 0.3863(4) 0.93726(18) 0.43017(6) 0.0197(4) Uani 1 1 d . U . . .
N2 N 1.0312(4) 1.13565(19) 0.52048(7) 0.0215(5) Uani 1 1 d . U . . .
O1 O 0.1645(3) 0.78989(16) 0.57632(6) 0.0228(4) Uani 1 1 d . U . . .
O2 O 0.5069(4) 0.84883(17) 0.61553(5) 0.0230(4) Uani 1 1 d . U . . .
O3 O 0.7433(5) 0.85436(19) 0.69742(7) 0.0347(5) Uani 1 1 d . U . . .
O4 O 0.4357(3) 0.54983(17) 0.69660(6) 0.0265(4) Uani 1 1 d . U . . .
O5 O 0.7948(4) 0.26003(18) 0.68141(7) 0.0406(6) Uani 1 1 d D U . . .
O6 O 0.8775(5) 0.07401(18) 0.65320(7) 0.0359(5) Uani 1 1 d . U . . .
O7 O 0.1718(4) 0.88744(17) 0.42835(6) 0.0250(4) Uani 1 1 d . U . . .
O8 O 0.5059(4) 0.97701(17) 0.39997(5) 0.0284(4) Uani 1 1 d . U . . .
O9 O 1.1432(3) 1.17110(16) 0.48873(6) 0.0251(4) Uani 1 1 d . U . . .
O10 O 1.0871(4) 1.16930(18) 0.55599(6) 0.0313(5) Uani 1 1 d . U . . .
H3O H 0.778(8) 0.904(4) 0.6787(12) 0.047 Uiso 1 1 d . 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
C1 O1 1.209(3) . ?
C1 O2 1.324(3) . ?
C1 C12 1.499(3) . ?
C2 O2 1.464(3) . ?
C2 C3 1.508(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O3 1.421(3) . ?
C3 C4 1.516(4) . ?
C3 H3 1.0000 . ?
C4 O4 1.438(3) . ?
C4 C5B 1.527(5) . ?
C4 C5 1.544(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.523(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5B C6B 1.515(6) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B C7 1.561(6) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7 C8B 1.333(17) . ?
C7 O4 1.436(3) . ?
C7 C8 1.571(10) . ?
C7 H7 1.0000 . ?
C8 O5 1.470(5) . ?
C8 C9 1.517(9) . ?
C8 H8 1.0000 . ?
C9 C10 1.515(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.492(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8B O5 1.470(6) . ?
C8B C9B 1.517(10) . ?
C8B H8D 1.0000 . ?
C9B C10B 1.517(7) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B C11 1.577(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11 O6 1.202(3) . ?
C11 O5 1.330(3) . ?
C12 C17 1.393(4) . ?
C12 C13 1.390(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 N1 1.473(3) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 N2 1.475(3) . ?
C17 H17 0.9500 . ?
N1 O8 1.221(3) . ?
N1 O7 1.227(3) . ?
N2 O9 1.227(3) . ?
N2 O10 1.225(3) . ?
O3 H3O 0.82(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.5(2) . . ?
O1 C1 C12 122.2(2) . . ?
O2 C1 C12 112.3(2) . . ?
O2 C2 C3 107.0(2) . . ?
O2 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O3 C3 C2 112.3(2) . . ?
O3 C3 C4 106.6(2) . . ?
C2 C3 C4 110.3(2) . . ?
O3 C3 H3 109.2 . . ?
C2 C3 H3 109.2 . . ?
C4 C3 H3 109.2 . . ?
O4 C4 C3 108.8(2) . . ?
O4 C4 C5B 106.2(3) . . ?
C3 C4 C5B 120.4(5) . . ?
O4 C4 C5 104.8(4) . . ?
C3 C4 C5 105.1(4) . . ?
O4 C4 H4 112.5 . . ?
C3 C4 H4 112.5 . . ?
C5 C4 H4 112.5 . . ?
C6 C5 C4 101.3(5) . . ?
C6 C5 H5A 111.5 . . ?
C4 C5 H5A 111.5 . . ?
C6 C5 H5B 111.5 . . ?
C4 C5 H5B 111.5 . . ?
H5A C5 H5B 109.3 . . ?
C7 C6 C5 100.6(7) . . ?
C7 C6 H6A 111.6 . . ?
C5 C6 H6A 111.6 . . ?
C7 C6 H6B 111.6 . . ?
C5 C6 H6B 111.6 . . ?
H6A C6 H6B 109.4 . . ?
C6B C5B C4 100.7(4) . . ?
C6B C5B H5C 111.6 . . ?
C4 C5B H5C 111.6 . . ?
C6B C5B H5D 111.6 . . ?
C4 C5B H5D 111.6 . . ?
H5C C5B H5D 109.4 . . ?
C5B C6B C7 100.8(5) . . ?
C5B C6B H6C 111.6 . . ?
C7 C6B H6C 111.6 . . ?
C5B C6B H6D 111.6 . . ?
C7 C6B H6D 111.6 . . ?
H6C C6B H6D 109.4 . . ?
C8B C7 O4 108.9(4) . . ?
O4 C7 C6 105.3(3) . . ?
C8B C7 C6B 97.6(7) . . ?
O4 C7 C6B 103.9(2) . . ?
O4 C7 C8 104.8(3) . . ?
C6 C7 C8 137.1(5) . . ?
O4 C7 H7 101.6 . . ?
C6 C7 H7 101.6 . . ?
C8 C7 H7 101.6 . . ?
O5 C8 C9 103.0(5) . . ?
O5 C8 C7 105.0(6) . . ?
C9 C8 C7 114.0(7) . . ?
O5 C8 H8 111.4 . . ?
C9 C8 H8 111.4 . . ?
C7 C8 H8 111.4 . . ?
C8 C9 C10 102.4(4) . . ?
C8 C9 H9A 111.3 . . ?
C10 C9 H9A 111.3 . . ?
C8 C9 H9B 111.3 . . ?
C10 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C11 C10 C9 102.3(3) . . ?
C11 C10 H10A 111.3 . . ?
C9 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C7 C8B O5 118.9(11) . . ?
C7 C8B C9B 118.4(10) . . ?
O5 C8B C9B 101.7(7) . . ?
C7 C8B H8D 105.5 . . ?
O5 C8B H8D 105.5 . . ?
C9B C8B H8D 105.5 . . ?
C8B C9B C10B 103.3(7) . . ?
C8B C9B H9C 111.1 . . ?
C10B C9B H9C 111.1 . . ?
C8B C9B H9D 111.1 . . ?
C10B C9B H9D 111.1 . . ?
H9C C9B H9D 109.1 . . ?
C9B C10B C11 106.9(6) . . ?
C9B C10B H10C 110.3 . . ?
C11 C10B H10C 110.3 . . ?
C9B C10B H10D 110.3 . . ?
C11 C10B H10D 110.3 . . ?
H10C C10B H10D 108.6 . . ?
O6 C11 O5 122.8(3) . . ?
O6 C11 C10 123.8(3) . . ?
O5 C11 C10 112.5(3) . . ?
O6 C11 C10B 132.6(3) . . ?
O5 C11 C10B 99.8(4) . . ?
C17 C12 C13 120.5(2) . . ?
C17 C12 C1 123.0(2) . . ?
C13 C12 C1 116.5(2) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 122.8(2) . . ?
C15 C14 N1 118.1(2) . . ?
C13 C14 N1 119.0(2) . . ?
C14 C15 C16 116.4(2) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
C15 C16 C17 123.7(2) . . ?
C15 C16 N2 117.2(2) . . ?
C17 C16 N2 119.1(2) . . ?
C16 C17 C12 117.7(2) . . ?
C16 C17 H17 121.2 . . ?
C12 C17 H17 121.2 . . ?
O8 N1 O7 124.5(2) . . ?
O8 N1 C14 117.8(2) . . ?
O7 N1 C14 117.7(2) . . ?
O9 N2 O10 124.4(2) . . ?
O9 N2 C16 117.7(2) . . ?
O10 N2 C16 117.9(2) . . ?
C1 O2 C2 116.0(2) . . ?
C3 O3 H3O 108(3) . . ?
C7 O4 C4 109.9(2) . . ?
C11 O5 C8B 120.8(5) . . ?
C11 O5 C8 106.6(4) . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.042


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

