# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a50312a
_database_code_depnum_ccdc_archive 'CCDC 1506111'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H27 N O S'
_chemical_formula_weight         341.49

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'
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'
S S 0.1246 0.1234 '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                   5.732(8)
_cell_length_b                   18.45(2)
_cell_length_c                   18.87(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90
_cell_volume                     1995(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    850
_cell_measurement_theta_min      2.425
_cell_measurement_theta_max      26.806

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9110
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_point_group_measured_fraction_full 0.807
_reflns_number_total             6241
_reflns_number_gt                2967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_max     0.593
_reflns_Friedel_fraction_full    0.609

_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 XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0869P)²] 
 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 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.40(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6241
_refine_ls_number_parameters     449
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1842
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.004
_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
S1 S 0.3177(4) 0.78689(11) 0.87336(10) 0.0520(6) Uani 1 1 d . . . . .
N1 N 0.0908(12) 0.7330(3) 0.8887(4) 0.0518(19) Uani 1 1 d . . . . .
H1 H 0.046(11) 0.735(3) 0.934(3) 0.03(2) Uiso 1 1 d . . . . .
O1 O 0.4969(9) 0.7770(3) 0.9291(3) 0.0750(18) Uani 1 1 d . . . . .
C1 C 0.1168(14) 0.6575(4) 0.8651(4) 0.046(2) Uani 1 1 d . . . . .
H1A H 0.2735 0.6407 0.8777 0.055 Uiso 1 1 calc R U . . .
C2 C -0.0661(15) 0.6110(4) 0.9062(4) 0.053(2) Uani 1 1 d . . . . .
H2A H -0.2209 0.6314 0.8968 0.063 Uiso 1 1 calc R U . . .
C3 C -0.066(2) 0.5343(5) 0.8808(5) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.0775 0.5111 0.8775 0.084 Uiso 1 1 calc R U . . .
C4 C -0.243(2) 0.4986(7) 0.8635(6) 0.102(4) Uani 1 1 d . . . . .
H4A H -0.3901 0.5198 0.8660 0.123 Uiso 1 1 calc R U . . .
H4B H -0.2274 0.4510 0.8482 0.123 Uiso 1 1 calc R U . . .
C5 C 0.1670(13) 0.8734(4) 0.8929(4) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.3606(18) 0.9302(5) 0.8913(6) 0.092(4) Uani 1 1 d . . . . .
H6A H 0.2955 0.9771 0.9007 0.138 Uiso 1 1 calc R U . . .
H6B H 0.4331 0.9303 0.8455 0.138 Uiso 1 1 calc R U . . .
H6C H 0.4750 0.9188 0.9268 0.138 Uiso 1 1 calc R U . . .
C7 C 0.0440(15) 0.8718(5) 0.9639(4) 0.068(3) Uani 1 1 d . . . . .
H7A H -0.0008 0.9202 0.9770 0.103 Uiso 1 1 calc R U . . .
H7B H 0.1473 0.8525 0.9992 0.103 Uiso 1 1 calc R U . . .
H7C H -0.0926 0.8419 0.9606 0.103 Uiso 1 1 calc R U . . .
C8 C -0.0008(17) 0.8854(6) 0.8330(5) 0.077(3) Uani 1 1 d . . . . .
H8A H -0.1232 0.8500 0.8353 0.115 Uiso 1 1 calc R U . . .
H8B H 0.0802 0.8808 0.7886 0.115 Uiso 1 1 calc R U . . .
H8C H -0.0667 0.9331 0.8366 0.115 Uiso 1 1 calc R U . . .
C9 C 0.0884(14) 0.6522(4) 0.7863(4) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.2509(18) 0.6176(5) 0.7426(5) 0.073(3) Uani 1 1 d . . . . .
H10 H 0.3850 0.5980 0.7628 0.088 Uiso 1 1 calc R U . . .
C11 C 0.218(2) 0.6117(6) 0.6707(5) 0.078(3) Uani 1 1 d . . . . .
H11 H 0.3302 0.5886 0.6434 0.094 Uiso 1 1 calc R U . . .
C12 C 0.025(2) 0.6388(6) 0.6388(5) 0.073(3) Uani 1 1 d . . . . .
C13 C -0.1335(18) 0.6742(6) 0.6815(5) 0.071(3) Uani 1 1 d . . . . .
H13 H -0.2656 0.6942 0.6605 0.085 Uiso 1 1 calc R U . . .
C14 C -0.1055(16) 0.6814(5) 0.7539(5) 0.066(3) Uani 1 1 d . . . . .
H14 H -0.2170 0.7058 0.7806 0.079 Uiso 1 1 calc R U . . .
C15 C -0.009(2) 0.6320(6) 0.5598(5) 0.105(4) Uani 1 1 d . . . . .
H15A H 0.0856 0.6673 0.5359 0.158 Uiso 1 1 calc R U . . .
H15B H -0.1702 0.6401 0.5485 0.158 Uiso 1 1 calc R U . . .
H15C H 0.0357 0.5842 0.5448 0.158 Uiso 1 1 calc R U . . .
C16 C -0.0237(15) 0.6144(4) 0.9858(4) 0.049(2) Uani 1 1 d . . . . .
C17 C -0.1826(14) 0.6480(4) 1.0320(4) 0.054(2) Uani 1 1 d . . . . .
H17 H -0.3150 0.6702 1.0134 0.065 Uiso 1 1 calc R U . . .
C18 C -0.1462(17) 0.6489(5) 1.1043(5) 0.068(3) Uani 1 1 d . . . . .
H18 H -0.2554 0.6708 1.1338 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0491(19) 0.6177(5) 1.1332(5) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.0725 0.6180 1.1820 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2116(17) 0.5857(5) 1.0882(5) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.3461 0.5653 1.1073 0.082 Uiso 1 1 calc R U . . .
C21 C 0.1773(15) 0.5837(5) 1.0162(5) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.2881 0.5618 0.9873 0.074 Uiso 1 1 calc R U . . .
S2 S 0.8204(4) 0.66666(11) 0.36832(11) 0.0555(6) Uani 1 1 d . . . . .
N2 N 0.5941(13) 0.7199(4) 0.3530(4) 0.057(2) Uani 1 1 d D . . . .
H2 H 0.546(15) 0.724(5) 0.306(3) 0.09(3) Uiso 1 1 d D . . . .
O2 O 0.9947(11) 0.6711(4) 0.3089(3) 0.087(2) Uani 1 1 d . . . . .
C22 C 0.6220(15) 0.7966(5) 0.3703(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.7772 0.8119 0.3544 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4405(15) 0.8411(4) 0.3296(4) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.2872 0.8206 0.3408 0.069 Uiso 1 1 calc R U . . .
C24 C 0.433(2) 0.9188(5) 0.3496(6) 0.091(4) Uani 1 1 d D . . . .
H24 H 0.5774 0.9370 0.3638 0.109 Uiso 1 1 calc R U . . .
C25 C 0.276(3) 0.9640(9) 0.3514(9) 0.168(7) Uani 1 1 d D . . . .
H25A H 0.1254 0.9511 0.3383 0.202 Uiso 1 1 calc R U . . .
H25B H 0.3079 1.0112 0.3659 0.202 Uiso 1 1 calc R U . . .
C26 C 0.6697(14) 0.5802(4) 0.3569(4) 0.054(2) Uani 1 1 d . . . . .
C27 C 0.5550(17) 0.5763(6) 0.2844(5) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.5119 0.5270 0.2744 0.129 Uiso 1 1 calc R U . . .
H27B H 0.6626 0.5930 0.2490 0.129 Uiso 1 1 calc R U . . .
H27C H 0.4182 0.6063 0.2839 0.129 Uiso 1 1 calc R U . . .
C28 C 0.8627(19) 0.5226(5) 0.3653(6) 0.101(4) Uani 1 1 d . . . . .
H28A H 0.7929 0.4755 0.3700 0.151 Uiso 1 1 calc R U . . .
H28B H 0.9536 0.5331 0.4067 0.151 Uiso 1 1 calc R U . . .
H28C H 0.9618 0.5232 0.3242 0.151 Uiso 1 1 calc R U . . .
C29 C 0.4922(18) 0.5720(6) 0.4175(5) 0.083(3) Uani 1 1 d . . . . .
H29A H 0.3681 0.6063 0.4112 0.125 Uiso 1 1 calc R U . . .
H29B H 0.5682 0.5807 0.4620 0.125 Uiso 1 1 calc R U . . .
H29C H 0.4295 0.5237 0.4171 0.125 Uiso 1 1 calc R U . . .
C30 C 0.6071(15) 0.8088(4) 0.4505(4) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.4146(16) 0.7843(6) 0.4893(5) 0.070(3) Uani 1 1 d . . . . .
H31 H 0.2973 0.7591 0.4658 0.084 Uiso 1 1 calc R U . . .
C32 C 0.393(2) 0.7961(7) 0.5610(5) 0.087(3) Uani 1 1 d . . . . .
H32 H 0.2612 0.7794 0.5849 0.104 Uiso 1 1 calc R U . . .
C33 C 0.563(2) 0.8321(7) 0.5976(5) 0.084(4) Uani 1 1 d . . . . .
C34 C 0.750(2) 0.8580(6) 0.5591(6) 0.088(4) Uani 1 1 d . . . . .
H34 H 0.8644 0.8842 0.5829 0.106 Uiso 1 1 calc R U . . .
C35 C 0.7759(17) 0.8472(5) 0.4871(5) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.9055 0.8655 0.4635 0.085 Uiso 1 1 calc R U . . .
C36 C 0.540(3) 0.8460(7) 0.6772(5) 0.131(5) Uani 1 1 d . . . . .
H36A H 0.5395 0.8006 0.7020 0.197 Uiso 1 1 calc R U . . .
H36B H 0.3961 0.8711 0.6863 0.197 Uiso 1 1 calc R U . . .
H36C H 0.6684 0.8750 0.6932 0.197 Uiso 1 1 calc R U . . .
C37 C 0.4774(14) 0.8321(4) 0.2500(4) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.3201(15) 0.7961(5) 0.2080(4) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.1867 0.7763 0.2284 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3564(17) 0.7887(5) 0.1361(5) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.2469 0.7641 0.1088 0.076 Uiso 1 1 calc R U . . .
C40 C 0.5524(18) 0.8171(5) 0.1039(5) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.5742 0.8114 0.0554 0.079 Uiso 1 1 calc R U . . .
C41 C 0.7100(17) 0.8527(5) 0.1420(5) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.8419 0.8720 0.1204 0.082 Uiso 1 1 calc R U . . .
C42 C 0.6756(16) 0.8610(5) 0.2151(5) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.7861 0.8862 0.2415 0.077 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
S1 O1 1.482(5) . ?
S1 N1 1.663(7) . ?
S1 C5 1.851(8) . ?
N1 C1 1.469(10) . ?
C1 C9 1.499(10) . ?
C1 C2 1.562(10) . ?
C2 C3 1.492(12) . ?
C2 C16 1.523(10) . ?
C3 C4 1.253(12) . ?
C5 C8 1.501(11) . ?
C5 C7 1.515(11) . ?
C5 C6 1.526(12) . ?
C9 C14 1.378(11) . ?
C9 C10 1.397(11) . ?
C10 C11 1.374(12) . ?
C11 C12 1.351(14) . ?
C12 C13 1.381(14) . ?
C12 C15 1.509(13) . ?
C13 C14 1.381(12) . ?
C16 C17 1.405(11) . ?
C16 C21 1.406(11) . ?
C17 C18 1.381(11) . ?
C18 C19 1.371(12) . ?
C19 C20 1.392(13) . ?
C20 C21 1.372(11) . ?
S2 O2 1.503(6) . ?
S2 N2 1.653(7) . ?
S2 C26 1.827(9) . ?
N2 C22 1.460(11) . ?
C22 C23 1.532(11) . ?
C22 C30 1.533(11) . ?
C23 C24 1.482(12) . ?
C23 C37 1.526(11) . ?
C24 C25 1.230(14) . ?
C26 C27 1.520(11) . ?
C26 C29 1.538(12) . ?
C26 C28 1.542(12) . ?
C30 C35 1.384(11) . ?
C30 C31 1.399(11) . ?
C31 C32 1.376(12) . ?
C32 C33 1.369(15) . ?
C33 C34 1.378(15) . ?
C33 C36 1.529(14) . ?
C34 C35 1.381(13) . ?
C37 C38 1.372(10) . ?
C37 C42 1.417(11) . ?
C38 C39 1.380(11) . ?
C39 C40 1.381(12) . ?
C40 C41 1.328(12) . ?
C41 C42 1.402(12) . ?

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 S1 N1 110.2(4) . . ?
O1 S1 C5 106.8(3) . . ?
N1 S1 C5 96.7(4) . . ?
C1 N1 S1 115.7(6) . . ?
N1 C1 C9 110.6(6) . . ?
N1 C1 C2 107.6(6) . . ?
C9 C1 C2 112.5(6) . . ?
C3 C2 C16 110.9(7) . . ?
C3 C2 C1 111.2(7) . . ?
C16 C2 C1 111.1(6) . . ?
C4 C3 C2 125.6(11) . . ?
C8 C5 C7 111.8(7) . . ?
C8 C5 C6 110.5(8) . . ?
C7 C5 C6 111.6(7) . . ?
C8 C5 S1 106.0(6) . . ?
C7 C5 S1 112.2(5) . . ?
C6 C5 S1 104.4(6) . . ?
C14 C9 C10 117.1(8) . . ?
C14 C9 C1 120.1(8) . . ?
C10 C9 C1 122.8(8) . . ?
C11 C10 C9 121.7(9) . . ?
C12 C11 C10 121.6(10) . . ?
C11 C12 C13 117.0(9) . . ?
C11 C12 C15 121.1(11) . . ?
C13 C12 C15 121.9(11) . . ?
C12 C13 C14 123.0(9) . . ?
C9 C14 C13 119.7(9) . . ?
C17 C16 C21 117.1(7) . . ?
C17 C16 C2 121.8(8) . . ?
C21 C16 C2 121.1(8) . . ?
C18 C17 C16 121.3(8) . . ?
C19 C18 C17 120.8(9) . . ?
C18 C19 C20 118.8(9) . . ?
C21 C20 C19 121.2(9) . . ?
C20 C21 C16 120.7(9) . . ?
O2 S2 N2 111.0(4) . . ?
O2 S2 C26 105.9(4) . . ?
N2 S2 C26 97.3(4) . . ?
C22 N2 S2 116.8(6) . . ?
N2 C22 C23 109.5(6) . . ?
N2 C22 C30 110.9(7) . . ?
C23 C22 C30 112.2(7) . . ?
C24 C23 C37 111.1(7) . . ?
C24 C23 C22 114.1(8) . . ?
C37 C23 C22 109.9(7) . . ?
C25 C24 C23 133.1(14) . . ?
C27 C26 C29 112.2(7) . . ?
C27 C26 C28 111.7(8) . . ?
C29 C26 C28 109.3(8) . . ?
C27 C26 S2 110.6(6) . . ?
C29 C26 S2 108.1(6) . . ?
C28 C26 S2 104.5(6) . . ?
C35 C30 C31 117.1(8) . . ?
C35 C30 C22 122.0(8) . . ?
C31 C30 C22 120.9(8) . . ?
C32 C31 C30 122.4(10) . . ?
C33 C32 C31 120.5(10) . . ?
C32 C33 C34 117.2(10) . . ?
C32 C33 C36 120.8(13) . . ?
C34 C33 C36 121.9(12) . . ?
C33 C34 C35 123.5(11) . . ?
C34 C35 C30 119.3(10) . . ?
C38 C37 C42 116.2(8) . . ?
C38 C37 C23 122.0(8) . . ?
C42 C37 C23 121.8(8) . . ?
C37 C38 C39 121.1(8) . . ?
C38 C39 C40 121.2(9) . . ?
C41 C40 C39 120.2(10) . . ?
C40 C41 C42 119.4(10) . . ?
C41 C42 C37 121.9(9) . . ?

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_cu_60530ba
_database_code_depnum_ccdc_archive 'CCDC 1506113'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 N O7'
_chemical_formula_weight         349.33

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   19.5766(15)
_cell_length_b                   8.3899(7)
_cell_length_c                   9.3442(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1534.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      4.52
_cell_measurement_theta_max      69.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7562
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.517
_diffrn_reflns_theta_max         68.995
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             2648
_reflns_number_gt                2522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_max     0.875
_reflns_Friedel_fraction_full    0.895

_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0537P)²+0.0682P] 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 943 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.05(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2648
_refine_ls_number_parameters     240
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_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
N1 N -0.00112(12) 0.2505(3) 1.06768(19) 0.0224(4) Uani 1 1 d . . . . .
H1 H -0.0065(16) 0.254(4) 1.162(3) 0.023(7) Uiso 1 1 d . . . . .
O1 O -0.11077(9) 0.3269(3) 1.04799(18) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.14942(10) 0.0458(3) 0.7052(2) 0.0340(5) Uani 1 1 d D . . . .
H2 H 0.200(2) 0.046(6) 0.689(5) 0.082(15) Uiso 1 1 d D . . . .
O3 O 0.25789(9) 0.1400(3) 0.84396(19) 0.0295(5) Uani 1 1 d . . . . .
H3 H 0.291(2) 0.149(5) 0.897(4) 0.044(10) Uiso 1 1 d . . . . .
O4 O 0.22613(9) 0.1159(2) 1.15108(17) 0.0262(4) Uani 1 1 d . . . . .
O5 O 0.12311(9) 0.1922(2) 1.23709(16) 0.0217(4) Uani 1 1 d . . . . .
O6 O -0.13548(10) 0.4382(2) 0.50795(19) 0.0305(4) Uani 1 1 d . . . . .
O7 O -0.04069(9) 0.3288(2) 0.39579(18) 0.0267(4) Uani 1 1 d . . . . .
C1 C -0.05585(13) 0.2961(3) 0.9900(3) 0.0207(5) Uani 1 1 d . . . . .
C2 C -0.04674(12) 0.3025(3) 0.8322(2) 0.0190(5) Uani 1 1 d . . . . .
C3 C -0.10019(13) 0.3699(3) 0.7529(3) 0.0223(5) Uani 1 1 d . . . . .
H3A H -0.1403 0.4097 0.7977 0.027 Uiso 1 1 calc R U . . .
C4 C -0.09165(12) 0.3754(3) 0.6082(3) 0.0219(5) Uani 1 1 d . . . . .
C5 C -0.03497(13) 0.3114(3) 0.5412(2) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.01776(12) 0.2415(3) 0.6166(3) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.0560 0.1958 0.5694 0.025 Uiso 1 1 calc R U . . .
C7 C 0.01215(11) 0.2414(3) 0.7665(2) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.06786(12) 0.1681(3) 0.8585(2) 0.0182(5) Uani 1 1 d . . . . .
H8 H 0.0573 0.0519 0.8670 0.022 Uiso 1 1 calc R U . . .
C9 C 0.14037(12) 0.1812(3) 0.7948(2) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.1432 0.2798 0.7350 0.025 Uiso 1 1 calc R U . . .
C10 C 0.19629(12) 0.1876(3) 0.9109(2) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.2012 0.3000 0.9451 0.026 Uiso 1 1 calc R U . . .
C11 C 0.17927(12) 0.0811(3) 1.0378(2) 0.0203(5) Uani 1 1 d . . . . .
H11 H 0.1818 -0.0339 1.0103 0.024 Uiso 1 1 calc R U . . .
C12 C 0.18770(13) 0.1287(3) 1.2812(2) 0.0227(5) Uani 1 1 d . . . . .
C13 C 0.10848(12) 0.1216(3) 1.1026(2) 0.0180(5) Uani 1 1 d . . . . .
H13 H 0.0817 0.0213 1.1171 0.022 Uiso 1 1 calc R U . . .
C14 C 0.06787(12) 0.2365(3) 1.0104(2) 0.0187(5) Uani 1 1 d . . . . .
H14 H 0.0905 0.3434 1.0105 0.022 Uiso 1 1 calc R U . . .
C15 C -0.09926(13) 0.4318(3) 0.3760(2) 0.0255(6) Uani 1 1 d . . . . .
H15A H -0.0841 0.5399 0.3478 0.031 Uiso 1 1 calc R U . . .
H15B H -0.1291 0.3891 0.2996 0.031 Uiso 1 1 calc R U . . .
C16 C 0.22120(15) 0.2499(4) 1.3766(3) 0.0323(6) Uani 1 1 d . . . . .
H16A H 0.1934 0.2653 1.4627 0.048 Uiso 1 1 calc R U . . .
H16B H 0.2253 0.3513 1.3253 0.048 Uiso 1 1 calc R U . . .
H16C H 0.2667 0.2121 1.4040 0.048 Uiso 1 1 calc R U . . .
C17 C 0.17871(16) -0.0334(3) 1.3495(3) 0.0326(6) Uani 1 1 d . . . . .
H17A H 0.1572 -0.1061 1.2808 0.049 Uiso 1 1 calc R U . . .
H17B H 0.1496 -0.0236 1.4344 0.049 Uiso 1 1 calc R U . . .
H17C H 0.2234 -0.0756 1.3774 0.049 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
N1 C1 1.349(3) . ?
N1 C14 1.458(3) . ?
N1 H1 0.89(3) . ?
O1 C1 1.232(3) . ?
O2 C9 1.422(3) . ?
O2 H2 1.00(4) . ?
O3 C10 1.416(3) . ?
O3 H3 0.81(4) . ?
O4 C11 1.431(3) . ?
O4 C12 1.434(3) . ?
O5 C13 1.419(3) . ?
O5 C12 1.433(3) . ?
O6 C4 1.375(3) . ?
O6 C15 1.423(3) . ?
O7 C5 1.371(3) . ?
O7 C15 1.447(3) . ?
C1 C2 1.486(3) . ?
C2 C3 1.401(3) . ?
C2 C7 1.403(3) . ?
C3 C4 1.364(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.405(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.518(3) . ?
C8 C14 1.531(3) . ?
C8 C9 1.543(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.543(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.522(3) . ?
C10 H10 1.0000 . ?
C11 C13 1.550(3) . ?
C11 H11 1.0000 . ?
C12 C16 1.503(4) . ?
C12 C17 1.513(4) . ?
C13 C14 1.518(3) . ?
C13 H13 1.0000 . ?
C14 H14 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C1 N1 C14 124.1(2) . . ?
C1 N1 H1 116(2) . . ?
C14 N1 H1 118(2) . . ?
C9 O2 H2 102(3) . . ?
C10 O3 H3 112(3) . . ?
C11 O4 C12 107.82(17) . . ?
C13 O5 C12 106.12(18) . . ?
C4 O6 C15 105.33(19) . . ?
C5 O7 C15 104.76(19) . . ?
O1 C1 N1 121.1(2) . . ?
O1 C1 C2 122.3(2) . . ?
N1 C1 C2 116.7(2) . . ?
C3 C2 C7 122.0(2) . . ?
C3 C2 C1 116.7(2) . . ?
C7 C2 C1 121.3(2) . . ?
C4 C3 C2 116.5(2) . . ?
C4 C3 H3A 121.7 . . ?
C2 C3 H3A 121.7 . . ?
C3 C4 O6 127.7(2) . . ?
C3 C4 C5 122.3(2) . . ?
O6 C4 C5 110.0(2) . . ?
O7 C5 C6 127.7(2) . . ?
O7 C5 C4 110.0(2) . . ?
C6 C5 C4 122.3(2) . . ?
C5 C6 C7 116.8(2) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 C8 119.4(2) . . ?
C6 C7 C8 120.6(2) . . ?
C7 C8 C14 111.89(19) . . ?
C7 C8 C9 114.43(18) . . ?
C14 C8 C9 109.31(18) . . ?
C7 C8 H8 106.9 . . ?
C14 C8 H8 106.9 . . ?
C9 C8 H8 106.9 . . ?
O2 C9 C10 110.7(2) . . ?
O2 C9 C8 106.5(2) . . ?
C10 C9 C8 112.57(18) . . ?
O2 C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C8 C9 H9 109.0 . . ?
O3 C10 C11 111.4(2) . . ?
O3 C10 C9 106.47(18) . . ?
C11 C10 C9 111.9(2) . . ?
O3 C10 H10 109.0 . . ?
C11 C10 H10 109.0 . . ?
C9 C10 H10 109.0 . . ?
O4 C11 C10 108.4(2) . . ?
O4 C11 C13 103.88(17) . . ?
C10 C11 C13 111.79(19) . . ?
O4 C11 H11 110.8 . . ?
C10 C11 H11 110.8 . . ?
C13 C11 H11 110.8 . . ?
O5 C12 O4 104.30(17) . . ?
O5 C12 C16 107.7(2) . . ?
O4 C12 C16 109.0(2) . . ?
O5 C12 C17 110.7(2) . . ?
O4 C12 C17 110.6(2) . . ?
C16 C12 C17 114.1(2) . . ?
O5 C13 C14 110.06(19) . . ?
O5 C13 C11 104.89(18) . . ?
C14 C13 C11 112.71(18) . . ?
O5 C13 H13 109.7 . . ?
C14 C13 H13 109.7 . . ?
C11 C13 H13 109.7 . . ?
N1 C14 C13 109.15(19) . . ?
N1 C14 C8 111.76(19) . . ?
C13 C14 C8 106.74(19) . . ?
N1 C14 H14 109.7 . . ?
C13 C14 H14 109.7 . . ?
C8 C14 H14 109.7 . . ?
O6 C15 O7 107.87(18) . . ?
O6 C15 H15A 110.1 . . ?
O7 C15 H15A 110.1 . . ?
O6 C15 H15B 110.1 . . ?
O7 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C14 N1 C1 O1 -169.9(2) . . . . ?
C14 N1 C1 C2 11.7(4) . . . . ?
O1 C1 C2 C3 10.0(4) . . . . ?
N1 C1 C2 C3 -171.7(2) . . . . ?
O1 C1 C2 C7 -169.0(2) . . . . ?
N1 C1 C2 C7 9.3(3) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 C4 -180.0(2) . . . . ?
C2 C3 C4 O6 -178.5(2) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C15 O6 C4 C3 173.1(3) . . . . ?
C15 O6 C4 C5 -8.3(3) . . . . ?
C15 O7 C5 C6 -170.9(3) . . . . ?
C15 O7 C5 C4 9.3(3) . . . . ?
C3 C4 C5 O7 178.0(2) . . . . ?
O6 C4 C5 O7 -0.8(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
O6 C4 C5 C6 179.4(2) . . . . ?
O7 C5 C6 C7 178.7(2) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C3 C2 C7 C6 -2.3(4) . . . . ?
C1 C2 C7 C6 176.7(2) . . . . ?
C3 C2 C7 C8 -179.3(2) . . . . ?
C1 C2 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C2 3.4(3) . . . . ?
C5 C6 C7 C8 -179.7(2) . . . . ?
C2 C7 C8 C14 -26.2(3) . . . . ?
C6 C7 C8 C14 156.8(2) . . . . ?
C2 C7 C8 C9 -151.3(2) . . . . ?
C6 C7 C8 C9 31.8(3) . . . . ?
C7 C8 C9 O2 -87.5(2) . . . . ?
C14 C8 C9 O2 146.10(19) . . . . ?
C7 C8 C9 C10 151.0(2) . . . . ?
C14 C8 C9 C10 24.6(3) . . . . ?
O2 C9 C10 O3 39.5(3) . . . . ?
C8 C9 C10 O3 158.7(2) . . . . ?
O2 C9 C10 C11 -82.4(3) . . . . ?
C8 C9 C10 C11 36.7(3) . . . . ?
C12 O4 C11 C10 134.6(2) . . . . ?
C12 O4 C11 C13 15.6(2) . . . . ?
O3 C10 C11 O4 71.7(2) . . . . ?
C9 C10 C11 O4 -169.23(19) . . . . ?
O3 C10 C11 C13 -174.34(19) . . . . ?
C9 C10 C11 C13 -55.3(3) . . . . ?
C13 O5 C12 O4 36.8(2) . . . . ?
C13 O5 C12 C16 152.5(2) . . . . ?
C13 O5 C12 C17 -82.1(2) . . . . ?
C11 O4 C12 O5 -32.4(2) . . . . ?
C11 O4 C12 C16 -147.3(2) . . . . ?
C11 O4 C12 C17 86.5(2) . . . . ?
C12 O5 C13 C14 -148.16(19) . . . . ?
C12 O5 C13 C11 -26.7(2) . . . . ?
O4 C11 C13 O5 6.8(2) . . . . ?
C10 C11 C13 O5 -109.9(2) . . . . ?
O4 C11 C13 C14 126.6(2) . . . . ?
C10 C11 C13 C14 9.9(3) . . . . ?
C1 N1 C14 C13 -156.5(2) . . . . ?
C1 N1 C14 C8 -38.6(3) . . . . ?
O5 C13 C14 N1 -71.3(2) . . . . ?
C11 C13 C14 N1 172.01(19) . . . . ?
O5 C13 C14 C8 167.76(18) . . . . ?
C11 C13 C14 C8 51.1(2) . . . . ?
C7 C8 C14 N1 43.2(3) . . . . ?
C9 C8 C14 N1 171.0(2) . . . . ?
C7 C8 C14 C13 162.44(19) . . . . ?
C9 C8 C14 C13 -69.7(2) . . . . ?
C4 O6 C15 O7 13.9(3) . . . . ?
C5 O7 C15 O6 -14.3(3) . . . . ?

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
O3 H3 O1 0.81(4) 2.01(4) 2.776(3) 157(3) 4_557
N1 H1 O7 0.89(3) 2.37(3) 3.230(2) 163(3) 1_556

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.043

