# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_lt312
_database_code_depnum_ccdc_archive 'CCDC 1837840'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 N14 O20'
_chemical_formula_sum            'C8 N14 O20'
_chemical_formula_weight         612.22

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.7746(9)
_cell_length_b                   10.4557(10)
_cell_length_c                   19.0490(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.034(2)
_cell_angle_gamma                90
_cell_volume                     1946.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4200
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.98

_exptl_crystal_description       prizm
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33948
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5680
_reflns_number_gt                4553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0435P)²+0.9161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5680
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_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 0.44439(11) -0.01343(10) 0.65660(5) 0.0226(2) Uani 1 1 d . . . . .
O2 O 0.27521(11) 0.04717(10) 0.72122(6) 0.0219(2) Uani 1 1 d . . . . .
O3 O 0.66842(12) -0.07664(11) 0.75272(6) 0.0271(2) Uani 1 1 d . . . . .
O4 O 0.70617(11) 0.11892(11) 0.71885(6) 0.0259(2) Uani 1 1 d . . . . .
O5 O 0.53631(12) 0.02387(10) 0.88206(5) 0.0217(2) Uani 1 1 d . . . . .
O6 O 0.39174(12) -0.09838(10) 0.82597(6) 0.0272(2) Uani 1 1 d . . . . .
O7 O 0.39431(13) 0.47598(11) 0.63297(6) 0.0297(3) Uani 1 1 d . . . . .
O8 O 0.58433(12) 0.55480(11) 0.67471(6) 0.0266(2) Uani 1 1 d . . . . .
O9 O 0.58466(11) 0.51210(10) 0.89750(5) 0.0204(2) Uani 1 1 d . . . . .
O10 O 0.49245(11) 0.62174(9) 0.81231(6) 0.0208(2) Uani 1 1 d . . . . .
N1 N 0.47825(12) 0.20450(11) 0.77693(6) 0.0145(2) Uani 1 1 d . . . . .
N2 N 0.47411(12) 0.26713(11) 0.71449(6) 0.0163(2) Uani 1 1 d . . . . .
N3 N 0.39453(12) 0.03015(11) 0.70852(6) 0.0163(2) Uani 1 1 d . . . . .
N4 N 0.63906(12) 0.03476(12) 0.74398(6) 0.0189(2) Uani 1 1 d . . . . .
N5 N 0.46837(12) -0.00929(11) 0.83155(6) 0.0168(2) Uani 1 1 d . . . . .
N6 N 0.48924(13) 0.48081(11) 0.67471(6) 0.0185(2) Uani 1 1 d . . . . .
N7 N 0.52788(12) 0.52241(11) 0.84014(6) 0.0156(2) Uani 1 1 d . . . . .
C1 C 0.48899(14) 0.38670(13) 0.73068(7) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.50551(14) 0.40518(12) 0.80273(7) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.49567(13) 0.28693(13) 0.83277(7) 0.0138(2) Uani 1 1 d . . . . .
C4 C 0.49304(13) 0.07137(12) 0.76741(7) 0.0143(2) Uani 1 1 d . . . . .
O1' O 0.79431(12) 0.28689(11) 1.08662(6) 0.0276(2) Uani 1 1 d . . . . .
O2' O 0.67422(11) 0.44221(10) 1.04104(6) 0.0215(2) Uani 1 1 d . . . . .
O3' O 0.86592(11) 0.10344(10) 0.98031(6) 0.0237(2) Uani 1 1 d . . . . .
O4' O 0.66613(11) 0.04277(10) 1.01643(5) 0.0212(2) Uani 1 1 d . . . . .
O5' O 0.75022(11) 0.25217(10) 0.86226(5) 0.0216(2) Uani 1 1 d . . . . .
O6' O 0.85526(11) 0.38717(10) 0.93145(6) 0.0248(2) Uani 1 1 d . . . . .
O7' O 0.23938(12) 0.15367(12) 1.09722(6) 0.0311(3) Uani 1 1 d . . . . .
O8' O 0.16552(11) 0.33556(10) 1.05749(6) 0.0259(2) Uani 1 1 d . . . . .
O9' O 0.21489(11) 0.26242(11) 0.82799(5) 0.0233(2) Uani 1 1 d . . . . .
O10' O 0.10266(11) 0.24023(10) 0.92419(6) 0.0229(2) Uani 1 1 d . . . . .
N1' N 0.54689(12) 0.25536(11) 0.96465(6) 0.0144(2) Uani 1 1 d . . . . .
N2' N 0.47468(12) 0.24406(11) 1.02497(6) 0.0156(2) Uani 1 1 d . . . . .
N3' N 0.72315(12) 0.33601(11) 1.04246(6) 0.0176(2) Uani 1 1 d . . . . .
N4' N 0.74641(12) 0.11817(11) 0.99271(6) 0.0166(2) Uani 1 1 d . . . . .
N5' N 0.77369(12) 0.30501(11) 0.91767(6) 0.0174(2) Uani 1 1 d . . . . .
N6' N 0.24140(12) 0.24407(11) 1.05755(6) 0.0181(2) Uani 1 1 d . . . . .
N7' N 0.20695(12) 0.25245(10) 0.89150(6) 0.0160(2) Uani 1 1 d . . . . .
C1' C 0.34766(14) 0.24460(12) 1.00457(7) 0.0148(2) Uani 1 1 d . . . . .
C2' C 0.33287(14) 0.25404(12) 0.93179(7) 0.0145(2) Uani 1 1 d . . . . .
C3' C 0.46266(14) 0.26107(12) 0.90614(6) 0.0133(2) Uani 1 1 d . . . . .
C4' C 0.68985(14) 0.25394(12) 0.97729(7) 0.0144(2) Uani 1 1 d . . . . .


_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 N3 1.2003(15) . ?
O2 N3 1.2086(16) . ?
O3 N4 1.2104(17) . ?
O4 N4 1.2021(16) . ?
O5 N5 1.2099(16) . ?
O6 N5 1.1989(16) . ?
O7 N6 1.2120(16) . ?
O8 N6 1.2093(16) . ?
O9 N7 1.2214(15) . ?
O10 N7 1.2137(15) . ?
N1 N2 1.3578(15) . ?
N1 C3 1.3771(16) . ?
N1 C4 1.4115(17) . ?
N2 C1 1.2952(17) . ?
N3 C4 1.5272(17) . ?
N4 C4 1.5511(18) . ?
N5 C4 1.5077(17) . ?
N6 C1 1.4509(17) . ?
N7 C2 1.4326(17) . ?
C1 C2 1.3925(18) . ?
C2 C3 1.3666(18) . ?
C3 C3' 1.4651(17) . ?
O1' N3' 1.1976(16) . ?
O2' N3' 1.2091(15) . ?
O3' N4' 1.2058(16) . ?
O4' N4' 1.2059(15) . ?
O5' N5' 1.2095(16) . ?
O6' N5' 1.1979(16) . ?
O7' N6' 1.2105(16) . ?
O8' N6' 1.2104(16) . ?
O9' N7' 1.2181(15) . ?
O10' N7' 1.2108(16) . ?
N1' N2' 1.3645(15) . ?
N1' C3' 1.3749(17) . ?
N1' C4' 1.4138(18) . ?
N2' C1' 1.2942(18) . ?
N3' C4' 1.5391(17) . ?
N4' C4' 1.5495(17) . ?
N5' C4' 1.5101(17) . ?
N6' C1' 1.4611(17) . ?
N7' C2' 1.4389(18) . ?
C1' C2' 1.3949(18) . ?
C2' C3' 1.3697(18) . ?

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
N2 N1 C3 112.10(11) . . ?
N2 N1 C4 111.38(10) . . ?
C3 N1 C4 134.82(11) . . ?
C1 N2 N1 104.80(11) . . ?
O1 N3 O2 128.94(12) . . ?
O1 N3 C4 116.90(11) . . ?
O2 N3 C4 114.16(11) . . ?
O4 N4 O3 129.01(13) . . ?
O4 N4 C4 116.46(12) . . ?
O3 N4 C4 114.52(12) . . ?
O6 N5 O5 128.78(12) . . ?
O6 N5 C4 118.14(11) . . ?
O5 N5 C4 112.99(11) . . ?
O8 N6 O7 127.31(12) . . ?
O8 N6 C1 116.44(12) . . ?
O7 N6 C1 116.25(12) . . ?
O10 N7 O9 126.00(12) . . ?
O10 N7 C2 118.37(11) . . ?
O9 N7 C2 115.61(11) . . ?
N2 C1 C2 112.28(12) . . ?
N2 C1 N6 118.77(11) . . ?
C2 C1 N6 128.94(12) . . ?
C3 C2 C1 106.23(11) . . ?
C3 C2 N7 125.24(12) . . ?
C1 C2 N7 128.53(12) . . ?
C2 C3 N1 104.56(11) . . ?
C2 C3 C3' 125.79(12) . . ?
N1 C3 C3' 126.51(12) . . ?
N1 C4 N5 115.42(10) . . ?
N1 C4 N3 107.95(10) . . ?
N5 C4 N3 109.24(10) . . ?
N1 C4 N4 112.17(11) . . ?
N5 C4 N4 104.87(10) . . ?
N3 C4 N4 106.87(10) . . ?
N2' N1' C3' 112.03(11) . . ?
N2' N1' C4' 112.36(10) . . ?
C3' N1' C4' 135.57(11) . . ?
C1' N2' N1' 104.77(11) . . ?
O1' N3' O2' 129.34(12) . . ?
O1' N3' C4' 116.05(11) . . ?
O2' N3' C4' 114.60(11) . . ?
O3' N4' O4' 128.98(12) . . ?
O3' N4' C4' 115.05(11) . . ?
O4' N4' C4' 115.95(11) . . ?
O6' N5' O5' 129.33(12) . . ?
O6' N5' C4' 117.18(11) . . ?
O5' N5' C4' 113.44(11) . . ?
O8' N6' O7' 126.92(12) . . ?
O8' N6' C1' 116.08(11) . . ?
O7' N6' C1' 116.99(11) . . ?
O10' N7' O9' 126.09(12) . . ?
O10' N7' C2' 116.54(11) . . ?
O9' N7' C2' 117.36(11) . . ?
N2' C1' C2' 112.35(12) . . ?
N2' C1' N6' 118.86(12) . . ?
C2' C1' N6' 128.65(12) . . ?
C3' C2' C1' 106.16(12) . . ?
C3' C2' N7' 126.82(12) . . ?
C1' C2' N7' 126.99(12) . . ?
C2' C3' N1' 104.68(11) . . ?
C2' C3' C3 124.85(12) . . ?
N1' C3' C3 129.97(12) . . ?
N1' C4' N5' 114.60(11) . . ?
N1' C4' N3' 108.99(10) . . ?
N5' C4' N3' 107.44(10) . . ?
N1' C4' N4' 112.96(10) . . ?
N5' C4' N4' 105.66(10) . . ?
N3' C4' N4' 106.76(10) . . ?

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
C3 N1 N2 C1 0.16(15) . . . . ?
C4 N1 N2 C1 -167.23(11) . . . . ?
N1 N2 C1 C2 1.09(16) . . . . ?
N1 N2 C1 N6 179.96(11) . . . . ?
O8 N6 C1 N2 -128.28(14) . . . . ?
O7 N6 C1 N2 51.38(19) . . . . ?
O8 N6 C1 C2 50.4(2) . . . . ?
O7 N6 C1 C2 -129.96(16) . . . . ?
N2 C1 C2 C3 -1.92(17) . . . . ?
N6 C1 C2 C3 179.35(13) . . . . ?
N2 C1 C2 N7 178.32(13) . . . . ?
N6 C1 C2 N7 -0.4(2) . . . . ?
O10 N7 C2 C3 -156.96(13) . . . . ?
O9 N7 C2 C3 24.58(19) . . . . ?
O10 N7 C2 C1 22.8(2) . . . . ?
O9 N7 C2 C1 -155.71(14) . . . . ?
C1 C2 C3 N1 1.84(14) . . . . ?
N7 C2 C3 N1 -178.40(12) . . . . ?
C1 C2 C3 C3' -159.08(13) . . . . ?
N7 C2 C3 C3' 20.7(2) . . . . ?
N2 N1 C3 C2 -1.30(15) . . . . ?
C4 N1 C3 C2 162.03(14) . . . . ?
N2 N1 C3 C3' 159.43(13) . . . . ?
C4 N1 C3 C3' -37.2(2) . . . . ?
N2 N1 C4 N5 -167.35(11) . . . . ?
C3 N1 C4 N5 29.2(2) . . . . ?
N2 N1 C4 N3 -44.85(14) . . . . ?
C3 N1 C4 N3 151.73(14) . . . . ?
N2 N1 C4 N4 72.63(13) . . . . ?
C3 N1 C4 N4 -90.80(17) . . . . ?
O6 N5 C4 N1 129.81(13) . . . . ?
O5 N5 C4 N1 -53.34(16) . . . . ?
O6 N5 C4 N3 8.00(16) . . . . ?
O5 N5 C4 N3 -175.15(11) . . . . ?
O6 N5 C4 N4 -106.25(13) . . . . ?
O5 N5 C4 N4 70.60(13) . . . . ?
O1 N3 C4 N1 116.98(13) . . . . ?
O2 N3 C4 N1 -62.67(14) . . . . ?
O1 N3 C4 N5 -116.80(13) . . . . ?
O2 N3 C4 N5 63.54(14) . . . . ?
O1 N3 C4 N4 -3.86(15) . . . . ?
O2 N3 C4 N4 176.49(11) . . . . ?
O4 N4 C4 N1 -19.65(16) . . . . ?
O3 N4 C4 N1 161.56(11) . . . . ?
O4 N4 C4 N5 -145.64(12) . . . . ?
O3 N4 C4 N5 35.57(14) . . . . ?
O4 N4 C4 N3 98.47(13) . . . . ?
O3 N4 C4 N3 -80.33(13) . . . . ?
C3' N1' N2' C1' -0.90(14) . . . . ?
C4' N1' N2' C1' -178.86(11) . . . . ?
N1' N2' C1' C2' 0.92(15) . . . . ?
N1' N2' C1' N6' -175.18(11) . . . . ?
O8' N6' C1' N2' 118.55(14) . . . . ?
O7' N6' C1' N2' -60.57(18) . . . . ?
O8' N6' C1' C2' -56.83(19) . . . . ?
O7' N6' C1' C2' 124.06(16) . . . . ?
N2' C1' C2' C3' -0.63(16) . . . . ?
N6' C1' C2' C3' 174.99(12) . . . . ?
N2' C1' C2' N7' 177.50(12) . . . . ?
N6' C1' C2' N7' -6.9(2) . . . . ?
O10' N7' C2' C3' 176.91(13) . . . . ?
O9' N7' C2' C3' -2.53(19) . . . . ?
O10' N7' C2' C1' -0.86(19) . . . . ?
O9' N7' C2' C1' 179.71(13) . . . . ?
C1' C2' C3' N1' 0.05(14) . . . . ?
N7' C2' C3' N1' -178.09(12) . . . . ?
C1' C2' C3' C3 -172.52(12) . . . . ?
N7' C2' C3' C3 9.3(2) . . . . ?
N2' N1' C3' C2' 0.52(14) . . . . ?
C4' N1' C3' C2' 177.84(14) . . . . ?
N2' N1' C3' C3 172.55(12) . . . . ?
C4' N1' C3' C3 -10.1(2) . . . . ?
C2 C3 C3' C2' 84.52(18) . . . . ?
N1 C3 C3' C2' -72.30(19) . . . . ?
C2 C3 C3' N1' -86.08(19) . . . . ?
N1 C3 C3' N1' 117.10(16) . . . . ?
N2' N1' C4' N5' -162.43(10) . . . . ?
C3' N1' C4' N5' 20.3(2) . . . . ?
N2' N1' C4' N3' -42.02(14) . . . . ?
C3' N1' C4' N3' 140.67(14) . . . . ?
N2' N1' C4' N4' 76.47(13) . . . . ?
C3' N1' C4' N4' -100.84(16) . . . . ?
O6' N5' C4' N1' 127.42(13) . . . . ?
O5' N5' C4' N1' -54.81(15) . . . . ?
O6' N5' C4' N3' 6.15(15) . . . . ?
O5' N5' C4' N3' -176.08(10) . . . . ?
O6' N5' C4' N4' -107.55(13) . . . . ?
O5' N5' C4' N4' 70.22(13) . . . . ?
O1' N3' C4' N1' 129.56(13) . . . . ?
O2' N3' C4' N1' -51.23(15) . . . . ?
O1' N3' C4' N5' -105.71(13) . . . . ?
O2' N3' C4' N5' 73.49(14) . . . . ?
O1' N3' C4' N4' 7.25(16) . . . . ?
O2' N3' C4' N4' -173.55(11) . . . . ?
O3' N4' C4' N1' 155.80(11) . . . . ?
O4' N4' C4' N1' -25.41(15) . . . . ?
O3' N4' C4' N5' 29.76(14) . . . . ?
O4' N4' C4' N5' -151.45(11) . . . . ?
O3' N4' C4' N3' -84.42(13) . . . . ?
O4' N4' C4' N3' 94.38(13) . . . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_rt312
_database_code_depnum_ccdc_archive 'CCDC 1837841'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 N14 O20'
_chemical_formula_sum            'C8 N14 O20'
_chemical_formula_weight         612.22

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.9011(13)
_cell_length_b                   10.5386(13)
_cell_length_c                   19.291(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.071(3)
_cell_angle_gamma                90
_cell_volume                     2012.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2140
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.47

_exptl_crystal_description       prizm
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24502
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         29.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5351
_reflns_number_gt                3450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_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)+(0.0541P)²+0.6302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5351
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_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 0.44344(18) -0.01476(17) 0.65847(9) 0.0575(5) Uani 1 1 d . . . . .
O2 O 0.27932(16) 0.05004(17) 0.72097(10) 0.0566(4) Uani 1 1 d . . . . .
O3 O 0.66299(19) -0.07895(18) 0.75361(11) 0.0682(5) Uani 1 1 d . . . . .
O4 O 0.70444(17) 0.1121(2) 0.71982(9) 0.0640(5) Uani 1 1 d . . . . .
O5 O 0.5325(2) 0.02303(15) 0.88138(8) 0.0548(4) Uani 1 1 d . . . . .
O6 O 0.3913(2) -0.09586(18) 0.82536(11) 0.0740(6) Uani 1 1 d . . . . .
O7 O 0.4016(2) 0.4692(2) 0.63330(10) 0.0830(7) Uani 1 1 d . . . . .
O8 O 0.5867(2) 0.54610(19) 0.67348(10) 0.0728(6) Uani 1 1 d . . . . .
O9 O 0.57669(18) 0.51073(15) 0.89559(8) 0.0516(4) Uani 1 1 d . . . . .
O10 O 0.49106(17) 0.61499(14) 0.80928(9) 0.0537(4) Uani 1 1 d . . . . .
N1 N 0.48162(16) 0.20217(15) 0.77666(8) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.47880(18) 0.26356(16) 0.71466(8) 0.0371(4) Uani 1 1 d . . . . .
N3 N 0.39560(18) 0.03022(16) 0.70910(10) 0.0400(4) Uani 1 1 d . . . . .
N4 N 0.63670(19) 0.0311(2) 0.74468(9) 0.0450(5) Uani 1 1 d . . . . .
N5 N 0.4670(2) -0.00838(16) 0.83125(9) 0.0415(4) Uani 1 1 d . . . . .
N6 N 0.4938(2) 0.47360(18) 0.67424(9) 0.0463(5) Uani 1 1 d . . . . .
N7 N 0.52465(17) 0.51846(15) 0.83802(9) 0.0360(4) Uani 1 1 d . . . . .
C1 C 0.4932(2) 0.38174(19) 0.73029(10) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.50647(19) 0.40138(18) 0.80168(10) 0.0319(4) Uani 1 1 d . . . . .
C3 C 0.49681(19) 0.28510(17) 0.83170(9) 0.0293(4) Uani 1 1 d . . . . .
C4 C 0.4934(2) 0.07008(18) 0.76772(10) 0.0328(4) Uani 1 1 d . . . . .
O1' O 0.7928(2) 0.28943(19) 1.08242(10) 0.0728(6) Uani 1 1 d . . . . .
O2' O 0.67755(18) 0.44246(15) 1.03642(9) 0.0534(4) Uani 1 1 d . . . . .
O3' O 0.86333(17) 0.10557(17) 0.97956(9) 0.0586(5) Uani 1 1 d . . . . .
O4' O 0.66662(18) 0.04635(15) 1.01400(9) 0.0524(4) Uani 1 1 d . . . . .
O5' O 0.74885(16) 0.24788(17) 0.86087(8) 0.0507(4) Uani 1 1 d . . . . .
O6' O 0.85327(18) 0.38359(17) 0.92710(10) 0.0642(5) Uani 1 1 d . . . . .
O7' O 0.2519(2) 0.1631(2) 1.09671(11) 0.0859(7) Uani 1 1 d . . . . .
O8' O 0.1735(2) 0.33524(19) 1.05448(11) 0.0714(6) Uani 1 1 d . . . . .
O9' O 0.21971(17) 0.26067(19) 0.82877(9) 0.0610(5) Uani 1 1 d . . . . .
O10' O 0.11121(17) 0.23639(19) 0.92296(10) 0.0621(5) Uani 1 1 d . . . . .
N1' N 0.54937(16) 0.25615(15) 0.96224(8) 0.0312(3) Uani 1 1 d . . . . .
N2' N 0.47896(17) 0.24652(16) 1.02227(8) 0.0356(4) Uani 1 1 d . . . . .
N3' N 0.72445(19) 0.33724(18) 1.03827(9) 0.0429(4) Uani 1 1 d . . . . .
N4' N 0.74569(19) 0.12023(17) 0.99078(9) 0.0394(4) Uani 1 1 d . . . . .
N5' N 0.77269(18) 0.30215(18) 0.91468(10) 0.0406(4) Uani 1 1 d . . . . .
N6' N 0.25044(19) 0.24681(18) 1.05556(9) 0.0447(4) Uani 1 1 d . . . . .
N7' N 0.21356(18) 0.25012(16) 0.89122(9) 0.0393(4) Uani 1 1 d . . . . .
C1' C 0.3537(2) 0.24638(18) 1.00279(10) 0.0342(4) Uani 1 1 d . . . . .
C2' C 0.33806(19) 0.25324(17) 0.93069(10) 0.0318(4) Uani 1 1 d . . . . .
C3' C 0.46521(19) 0.26057(17) 0.90478(9) 0.0290(4) Uani 1 1 d . . . . .
C4' C 0.6903(2) 0.25447(18) 0.97438(10) 0.0329(4) Uani 1 1 d . . . . .


_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 N3 1.192(2) . ?
O2 N3 1.196(2) . ?
O3 N4 1.200(3) . ?
O4 N4 1.192(3) . ?
O5 N5 1.201(2) . ?
O6 N5 1.192(2) . ?
O7 N6 1.197(3) . ?
O8 N6 1.196(2) . ?
O9 N7 1.218(2) . ?
O10 N7 1.202(2) . ?
N1 N2 1.360(2) . ?
N1 C3 1.381(2) . ?
N1 C4 1.408(2) . ?
N2 C1 1.289(3) . ?
N3 C4 1.533(3) . ?
N4 C4 1.551(3) . ?
N5 C4 1.505(3) . ?
N6 C1 1.451(3) . ?
N7 C2 1.429(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.359(3) . ?
C3 C3' 1.473(2) . ?
O1' N3' 1.190(2) . ?
O2' N3' 1.202(2) . ?
O3' N4' 1.199(2) . ?
O4' N4' 1.197(2) . ?
O5' N5' 1.205(2) . ?
O6' N5' 1.193(2) . ?
O7' N6' 1.187(3) . ?
O8' N6' 1.204(2) . ?
O9' N7' 1.213(2) . ?
O10' N7' 1.202(2) . ?
N1' N2' 1.367(2) . ?
N1' C3' 1.375(2) . ?
N1' C4' 1.411(3) . ?
N2' C1' 1.289(3) . ?
N3' C4' 1.542(3) . ?
N4' C4' 1.548(3) . ?
N5' C4' 1.510(3) . ?
N6' C1' 1.456(2) . ?
N7' C2' 1.437(3) . ?
C1' C2' 1.399(3) . ?
C2' C3' 1.365(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
N2 N1 C3 112.04(15) . . ?
N2 N1 C4 111.28(15) . . ?
C3 N1 C4 135.39(16) . . ?
C1 N2 N1 104.69(16) . . ?
O1 N3 O2 128.7(2) . . ?
O1 N3 C4 117.28(18) . . ?
O2 N3 C4 114.05(17) . . ?
O4 N4 O3 128.9(2) . . ?
O4 N4 C4 116.78(19) . . ?
O3 N4 C4 114.3(2) . . ?
O6 N5 O5 128.3(2) . . ?
O6 N5 C4 117.75(19) . . ?
O5 N5 C4 113.87(17) . . ?
O8 N6 O7 126.4(2) . . ?
O8 N6 C1 116.70(18) . . ?
O7 N6 C1 116.85(19) . . ?
O10 N7 O9 125.84(18) . . ?
O10 N7 C2 118.24(17) . . ?
O9 N7 C2 115.90(16) . . ?
N2 C1 C2 112.45(17) . . ?
N2 C1 N6 118.19(18) . . ?
C2 C1 N6 129.36(18) . . ?
C3 C2 C1 106.28(17) . . ?
C3 C2 N7 125.36(17) . . ?
C1 C2 N7 128.36(18) . . ?
C2 C3 N1 104.51(16) . . ?
C2 C3 C3' 125.72(17) . . ?
N1 C3 C3' 127.07(16) . . ?
N1 C4 N5 115.30(15) . . ?
N1 C4 N3 107.99(15) . . ?
N5 C4 N3 109.46(16) . . ?
N1 C4 N4 112.03(16) . . ?
N5 C4 N4 105.17(16) . . ?
N3 C4 N4 106.53(15) . . ?
N2' N1' C3' 112.00(15) . . ?
N2' N1' C4' 112.15(15) . . ?
C3' N1' C4' 135.80(16) . . ?
C1' N2' N1' 104.86(16) . . ?
O1' N3' O2' 128.7(2) . . ?
O1' N3' C4' 116.47(18) . . ?
O2' N3' C4' 114.79(17) . . ?
O4' N4' O3' 128.92(19) . . ?
O4' N4' C4' 116.07(17) . . ?
O3' N4' C4' 114.99(17) . . ?
O6' N5' O5' 129.35(19) . . ?
O6' N5' C4' 117.06(19) . . ?
O5' N5' C4' 113.55(18) . . ?
O7' N6' O8' 125.9(2) . . ?
O7' N6' C1' 117.74(19) . . ?
O8' N6' C1' 116.29(19) . . ?
O10' N7' O9' 125.1(2) . . ?
O10' N7' C2' 117.11(18) . . ?
O9' N7' C2' 117.76(18) . . ?
N2' C1' C2' 112.19(17) . . ?
N2' C1' N6' 118.71(18) . . ?
C2' C1' N6' 128.99(19) . . ?
C3' C2' C1' 106.35(17) . . ?
C3' C2' N7' 126.52(17) . . ?
C1' C2' N7' 127.12(18) . . ?
C2' C3' N1' 104.59(15) . . ?
C2' C3' C3 125.05(17) . . ?
N1' C3' C3 129.89(17) . . ?
N1' C4' N5' 114.58(16) . . ?
N1' C4' N3' 109.07(15) . . ?
N5' C4' N3' 107.94(16) . . ?
N1' C4' N4' 113.00(16) . . ?
N5' C4' N4' 105.42(15) . . ?
N3' C4' N4' 106.39(15) . . ?

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
C3 N1 N2 C1 0.6(2) . . . . ?
C4 N1 N2 C1 -168.52(17) . . . . ?
N1 N2 C1 C2 0.4(2) . . . . ?
N1 N2 C1 N6 -179.78(17) . . . . ?
O8 N6 C1 N2 -127.9(2) . . . . ?
O7 N6 C1 N2 52.0(3) . . . . ?
O8 N6 C1 C2 51.9(3) . . . . ?
O7 N6 C1 C2 -128.2(3) . . . . ?
N2 C1 C2 C3 -1.2(2) . . . . ?
N6 C1 C2 C3 179.0(2) . . . . ?
N2 C1 C2 N7 179.68(19) . . . . ?
N6 C1 C2 N7 -0.2(4) . . . . ?
O10 N7 C2 C3 -157.56(19) . . . . ?
O9 N7 C2 C3 24.2(3) . . . . ?
O10 N7 C2 C1 21.4(3) . . . . ?
O9 N7 C2 C1 -156.9(2) . . . . ?
C1 C2 C3 N1 1.4(2) . . . . ?
N7 C2 C3 N1 -179.41(18) . . . . ?
C1 C2 C3 C3' -160.94(18) . . . . ?
N7 C2 C3 C3' 18.2(3) . . . . ?
N2 N1 C3 C2 -1.3(2) . . . . ?
C4 N1 C3 C2 164.2(2) . . . . ?
N2 N1 C3 C3' 160.74(18) . . . . ?
C4 N1 C3 C3' -33.8(3) . . . . ?
N2 N1 C4 N5 -167.18(16) . . . . ?
C3 N1 C4 N5 27.3(3) . . . . ?
N2 N1 C4 N3 -44.4(2) . . . . ?
C3 N1 C4 N3 150.0(2) . . . . ?
N2 N1 C4 N4 72.6(2) . . . . ?
C3 N1 C4 N4 -93.0(2) . . . . ?
O6 N5 C4 N1 130.9(2) . . . . ?
O5 N5 C4 N1 -52.8(2) . . . . ?
O6 N5 C4 N3 9.0(3) . . . . ?
O5 N5 C4 N3 -174.79(17) . . . . ?
O6 N5 C4 N4 -105.1(2) . . . . ?
O5 N5 C4 N4 71.1(2) . . . . ?
O1 N3 C4 N1 117.3(2) . . . . ?
O2 N3 C4 N1 -62.3(2) . . . . ?
O1 N3 C4 N5 -116.5(2) . . . . ?
O2 N3 C4 N5 64.0(2) . . . . ?
O1 N3 C4 N4 -3.3(2) . . . . ?
O2 N3 C4 N4 177.19(18) . . . . ?
O4 N4 C4 N1 -19.6(2) . . . . ?
O3 N4 C4 N1 161.59(18) . . . . ?
O4 N4 C4 N5 -145.56(19) . . . . ?
O3 N4 C4 N5 35.6(2) . . . . ?
O4 N4 C4 N3 98.3(2) . . . . ?
O3 N4 C4 N3 -80.5(2) . . . . ?
C3' N1' N2' C1' -0.7(2) . . . . ?
C4' N1' N2' C1' -178.55(16) . . . . ?
N1' N2' C1' C2' 1.2(2) . . . . ?
N1' N2' C1' N6' -175.37(16) . . . . ?
O7' N6' C1' N2' -57.5(3) . . . . ?
O8' N6' C1' N2' 120.3(2) . . . . ?
O7' N6' C1' C2' 126.6(3) . . . . ?
O8' N6' C1' C2' -55.6(3) . . . . ?
N2' C1' C2' C3' -1.2(2) . . . . ?
N6' C1' C2' C3' 174.85(19) . . . . ?
N2' C1' C2' N7' 177.39(18) . . . . ?
N6' C1' C2' N7' -6.5(3) . . . . ?
O10' N7' C2' C3' 176.0(2) . . . . ?
O9' N7' C2' C3' -3.6(3) . . . . ?
O10' N7' C2' C1' -2.4(3) . . . . ?
O9' N7' C2' C1' 178.1(2) . . . . ?
C1' C2' C3' N1' 0.7(2) . . . . ?
N7' C2' C3' N1' -177.91(17) . . . . ?
C1' C2' C3' C3 -172.06(17) . . . . ?
N7' C2' C3' C3 9.3(3) . . . . ?
N2' N1' C3' C2' -0.1(2) . . . . ?
C4' N1' C3' C2' 177.1(2) . . . . ?
N2' N1' C3' C3 172.24(18) . . . . ?
C4' N1' C3' C3 -10.6(3) . . . . ?
C2 C3 C3' C2' 85.2(3) . . . . ?
N1 C3 C3' C2' -73.2(3) . . . . ?
C2 C3 C3' N1' -85.7(3) . . . . ?
N1 C3 C3' N1' 115.9(2) . . . . ?
N2' N1' C4' N5' -163.07(16) . . . . ?
C3' N1' C4' N5' 19.8(3) . . . . ?
N2' N1' C4' N3' -42.0(2) . . . . ?
C3' N1' C4' N3' 140.9(2) . . . . ?
N2' N1' C4' N4' 76.15(19) . . . . ?
C3' N1' C4' N4' -101.0(2) . . . . ?
O6' N5' C4' N1' 127.3(2) . . . . ?
O5' N5' C4' N1' -54.8(2) . . . . ?
O6' N5' C4' N3' 5.6(2) . . . . ?
O5' N5' C4' N3' -176.53(17) . . . . ?
O6' N5' C4' N4' -107.8(2) . . . . ?
O5' N5' C4' N4' 70.1(2) . . . . ?
O1' N3' C4' N1' 128.4(2) . . . . ?
O2' N3' C4' N1' -51.5(2) . . . . ?
O1' N3' C4' N5' -106.5(2) . . . . ?
O2' N3' C4' N5' 73.5(2) . . . . ?
O1' N3' C4' N4' 6.3(3) . . . . ?
O2' N3' C4' N4' -173.72(17) . . . . ?
O4' N4' C4' N1' -24.3(2) . . . . ?
O3' N4' C4' N1' 157.01(17) . . . . ?
O4' N4' C4' N5' -150.21(18) . . . . ?
O3' N4' C4' N5' 31.2(2) . . . . ?
O4' N4' C4' N3' 95.3(2) . . . . ?
O3' N4' C4' N3' -83.3(2) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6

