# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_B7_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2008400'
_audit_update_record             
;
2020-06-06 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H0 K2 N12 O10'
_chemical_formula_weight         478.38

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'
K K 0.2009 0.2494 '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                   5.7737(15)
_cell_length_b                   29.248(7)
_cell_length_c                   9.022(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.847(3)
_cell_angle_gamma                90
_cell_volume                     1491.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2766
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.83

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            12150
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3401
_reflns_number_gt                2554
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3401
_refine_ls_number_parameters     271
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.2085
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_restrained_S_all      1.642
_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
K1 K 0.90133(16) 0.69693(3) 1.19075(11) 0.0396(3) Uani 1 1 d . . . . .
K2 K 0.40335(19) 0.49600(3) 1.22268(12) 0.0457(3) Uani 1 1 d . . . . .
O1 O -0.0943(6) 0.57978(12) 0.8083(4) 0.0573(9) Uani 1 1 d . U . . .
O2 O 0.1558(7) 0.53192(11) 0.9354(4) 0.0627(10) Uani 1 1 d . U . . .
O3 O 0.5607(6) 0.56678(11) 1.0668(4) 0.0516(8) Uani 1 1 d . U . . .
O4 O 0.5911(6) 0.63971(11) 1.0381(4) 0.0541(9) Uani 1 1 d . U . . .
O5 O -0.2610(6) 0.74740(11) 0.9021(4) 0.0455(8) Uani 1 1 d . U . . .
O6 O -0.0714(6) 0.78677(10) 0.7590(4) 0.0472(8) Uani 1 1 d . U . . .
O7 O 0.3023(11) 0.57200(19) 0.6462(7) 0.1116(17) Uani 1 1 d . U . . .
O8 O 0.6225(7) 0.71455(12) 0.6000(5) 0.0605(9) Uani 1 1 d . U . . .
O9 O 0.9951(8) 0.52991(17) 0.3237(5) 0.0863(14) Uani 1 1 d . U . . .
O10 O 1.1049(7) 0.59643(19) 0.2645(5) 0.0782(13) Uani 1 1 d . U . . .
N1 N -0.1048(6) 0.75234(11) 0.8298(4) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.1858(6) 0.71171(10) 0.7178(4) 0.0312(7) Uani 1 1 d . . . . .
N3 N 0.1917(5) 0.64881(10) 0.8536(4) 0.0278(7) Uani 1 1 d . . . . .
N4 N 0.0419(6) 0.67795(11) 0.9082(4) 0.0315(7) Uani 1 1 d . . . . .
N5 N 0.1020(6) 0.57068(11) 0.8877(4) 0.0362(8) Uani 1 1 d . . . . .
N6 N 0.4789(6) 0.60368(11) 1.0132(4) 0.0325(7) Uani 1 1 d . . . . .
N7 N 0.4188(6) 0.64961(10) 0.6568(4) 0.0290(7) Uani 1 1 d . . . . .
N8 N 0.4062(6) 0.60252(12) 0.6221(4) 0.0390(8) Uani 1 1 d . U . . .
N9 N 0.6668(6) 0.64143(12) 0.5177(4) 0.0362(8) Uani 1 1 d . . . . .
N10 N 0.8417(6) 0.63720(15) 0.4351(4) 0.0440(9) Uani 1 1 d . . . . .
N11 N 0.6639(7) 0.56707(14) 0.4622(4) 0.0479(10) Uani 1 1 d . . . . .
N12 N 0.9863(8) 0.5712(2) 0.3268(5) 0.0633(14) Uani 1 1 d . . . . .
C1 C 0.0502(7) 0.71355(12) 0.8215(4) 0.0298(8) Uani 1 1 d . U . . .
C2 C 0.2702(6) 0.66999(12) 0.7385(4) 0.0260(7) Uani 1 1 d . U . . .
C3 C 0.2584(7) 0.60640(12) 0.9211(5) 0.0311(8) Uani 1 1 d . U . . .
C4 C 0.5808(6) 0.67530(13) 0.5934(4) 0.0278(7) Uani 1 1 d . U . . .
C5 C 0.5658(7) 0.60001(13) 0.5341(4) 0.0324(8) Uani 1 1 d . U . . .
C6 C 0.8212(8) 0.59227(17) 0.4094(5) 0.0458(11) Uani 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
K1 O4 2.625(3) . ?
K1 N4 2.884(3) 1_655 ?
K1 N10 2.888(4) 1_556 ?
K1 O5 2.926(3) 4_776 ?
K1 O6 2.957(4) 4_676 ?
K1 O5 2.972(3) 1_655 ?
K1 N2 2.979(3) 4_676 ?
K1 O6 3.018(4) 4_776 ?
K1 O8 3.071(4) 4_676 ?
K1 O10 3.185(6) 1_556 ?
K1 N1 3.230(3) 4_776 ?
K2 O7 2.724(6) 3_667 ?
K2 O3 2.760(3) . ?
K2 O1 2.823(3) 3_567 ?
K2 O9 2.872(4) 1_456 ?
K2 O2 2.888(4) . ?
K2 N11 3.150(4) 1_556 ?
K2 O3 3.234(4) 3_667 ?
K2 O2 3.267(5) 3_667 ?
K2 N8 3.293(4) 3_667 ?
K2 O2 3.351(4) 3_567 ?
K2 K2 4.392(2) 3_667 ?
K2 K2 4.904(2) 3_668 ?
O1 N5 1.239(5) . ?
O2 N5 1.230(4) . ?
O3 N6 1.236(4) . ?
O4 N6 1.233(4) . ?
O5 N1 1.226(4) . ?
O6 N1 1.229(5) . ?
O7 N8 1.122(6) . ?
O8 C4 1.172(5) . ?
O9 N12 1.210(7) . ?
O10 N12 1.219(7) . ?
N1 C1 1.456(5) . ?
N2 C2 1.313(5) . ?
N2 C1 1.339(5) . ?
N3 C2 1.363(5) . ?
N3 N4 1.376(4) . ?
N3 C3 1.400(5) . ?
N4 C1 1.309(5) . ?
N5 C3 1.373(5) . ?
N6 C3 1.373(5) . ?
N7 C2 1.376(5) . ?
N7 C4 1.409(5) . ?
N7 N8 1.411(4) . ?
N8 C5 1.336(6) . ?
N9 C4 1.354(5) . ?
N9 C5 1.366(5) . ?
N9 N10 1.378(5) . ?
N10 C6 1.335(6) . ?
N11 C6 1.332(7) . ?
N11 C5 1.349(5) . ?
N12 C6 1.461(6) . ?

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
O4 K1 N4 72.49(11) . 1_655 ?
O4 K1 N10 80.76(11) . 1_556 ?
N4 K1 N10 131.12(11) 1_655 1_556 ?
O4 K1 O5 171.14(11) . 4_776 ?
N4 K1 O5 114.36(10) 1_655 4_776 ?
N10 K1 O5 90.40(11) 1_556 4_776 ?
O4 K1 O6 69.67(11) . 4_676 ?
N4 K1 O6 130.88(10) 1_655 4_676 ?
N10 K1 O6 71.27(10) 1_556 4_676 ?
O5 K1 O6 107.12(9) 4_776 4_676 ?
O4 K1 O5 78.38(10) . 1_655 ?
N4 K1 O5 54.31(9) 1_655 1_655 ?
N10 K1 O5 154.61(10) 1_556 1_655 ?
O5 K1 O5 110.04(5) 4_776 1_655 ?
O6 K1 O5 87.93(10) 4_676 1_655 ?
O4 K1 N2 111.31(11) . 4_676 ?
N4 K1 N2 116.32(10) 1_655 4_676 ?
N10 K1 N2 111.27(10) 1_556 4_676 ?
O5 K1 N2 71.39(10) 4_776 4_676 ?
O6 K1 N2 54.51(9) 4_676 4_676 ?
O5 K1 N2 64.18(9) 1_655 4_676 ?
O4 K1 O6 139.36(11) . 4_776 ?
N4 K1 O6 75.85(10) 1_655 4_776 ?
N10 K1 O6 102.30(10) 1_556 4_776 ?
O5 K1 O6 43.10(9) 4_776 4_776 ?
O6 K1 O6 150.18(12) 4_676 4_776 ?
O5 K1 O6 102.94(10) 1_655 4_776 ?
N2 K1 O6 105.22(9) 4_676 4_776 ?
O4 K1 O8 132.36(11) . 4_676 ?
N4 K1 O8 73.67(10) 1_655 4_676 ?
N10 K1 O8 146.56(12) 1_556 4_676 ?
O5 K1 O8 56.41(10) 4_776 4_676 ?
O6 K1 O8 111.82(10) 4_676 4_676 ?
O5 K1 O8 54.66(10) 1_655 4_676 ?
N2 K1 O8 57.94(10) 4_676 4_676 ?
O6 K1 O8 57.59(10) 4_776 4_676 ?
O4 K1 O10 72.78(11) . 1_556 ?
N4 K1 O10 81.28(10) 1_655 1_556 ?
N10 K1 O10 51.60(11) 1_556 1_556 ?
O5 K1 O10 102.09(11) 4_776 1_556 ?
O6 K1 O10 114.95(11) 4_676 1_556 ?
O5 K1 O10 132.68(10) 1_655 1_556 ?
N2 K1 O10 162.40(11) 4_676 1_556 ?
O6 K1 O10 77.85(10) 4_776 1_556 ?
O8 K1 O10 132.69(12) 4_676 1_556 ?
O4 K1 N1 161.65(12) . 4_776 ?
N4 K1 N1 92.60(10) 1_655 4_776 ?
N10 K1 N1 102.44(10) 1_556 4_776 ?
O5 K1 N1 22.27(8) 4_776 4_776 ?
O6 K1 N1 128.60(9) 4_676 4_776 ?
O5 K1 N1 101.92(9) 1_655 4_776 ?
N2 K1 N1 84.63(9) 4_676 4_776 ?
O6 K1 N1 22.35(8) 4_776 4_776 ?
O8 K1 N1 48.25(10) 4_676 4_776 ?
O10 K1 N1 94.84(10) 1_556 4_776 ?
O7 K2 O3 121.86(15) 3_667 . ?
O7 K2 O1 78.18(13) 3_667 3_567 ?
O3 K2 O1 143.72(10) . 3_567 ?
O7 K2 O9 126.42(17) 3_667 1_456 ?
O3 K2 O9 106.28(14) . 1_456 ?
O1 K2 O9 76.07(14) 3_567 1_456 ?
O7 K2 O2 143.62(17) 3_667 . ?
O3 K2 O2 54.82(10) . . ?
O1 K2 O2 90.59(10) 3_567 . ?
O9 K2 O2 82.65(14) 1_456 . ?
O7 K2 N11 90.93(15) 3_667 1_556 ?
O3 K2 N11 72.17(12) . 1_556 ?
O1 K2 N11 142.11(12) 3_567 1_556 ?
O9 K2 N11 82.06(12) 1_456 1_556 ?
O2 K2 N11 117.03(10) . 1_556 ?
O7 K2 O3 78.37(15) 3_667 3_667 ?
O3 K2 O3 86.10(10) . 3_667 ?
O1 K2 O3 67.56(10) 3_567 3_667 ?
O9 K2 O3 130.17(12) 1_456 3_667 ?
O2 K2 O3 65.41(10) . 3_667 ?
N11 K2 O3 145.91(11) 1_556 3_667 ?
O7 K2 O2 62.25(15) 3_667 3_667 ?
O3 K2 O2 66.26(9) . 3_667 ?
O1 K2 O2 107.09(10) 3_567 3_667 ?
O9 K2 O2 171.31(13) 1_456 3_667 ?
O2 K2 O2 89.18(11) . 3_667 ?
N11 K2 O2 99.17(10) 1_556 3_667 ?
O3 K2 O2 47.20(8) 3_667 3_667 ?
O7 K2 N8 18.58(12) 3_667 3_667 ?
O3 K2 N8 139.22(11) . 3_667 ?
O1 K2 N8 60.27(10) 3_567 3_667 ?
O9 K2 N8 113.03(14) 1_456 3_667 ?
O2 K2 N8 139.50(10) . 3_667 ?
N11 K2 N8 102.42(10) 1_556 3_667 ?
O3 K2 N8 77.01(8) 3_667 3_667 ?
O2 K2 N8 75.21(9) 3_667 3_667 ?
O7 K2 O2 117.88(13) 3_667 3_567 ?
O3 K2 O2 110.80(9) . 3_567 ?
O1 K2 O2 39.87(9) 3_567 3_567 ?
O9 K2 O2 55.79(12) 1_456 3_567 ?
O2 K2 O2 56.69(12) . 3_567 ?
N11 K2 O2 137.35(11) 1_556 3_567 ?
O3 K2 O2 74.56(10) 3_667 3_567 ?
O2 K2 O2 121.47(12) 3_667 3_567 ?
N8 K2 O2 100.14(9) 3_667 3_567 ?
O7 K2 K2 100.56(14) 3_667 3_667 ?
O3 K2 K2 47.27(8) . 3_667 ?
O1 K2 K2 103.03(9) 3_567 3_667 ?
O9 K2 K2 130.63(11) 1_456 3_667 ?
O2 K2 K2 48.05(10) . 3_667 ?
N11 K2 K2 114.67(10) 1_556 3_667 ?
O3 K2 K2 38.82(6) 3_667 3_667 ?
O2 K2 K2 41.12(6) 3_667 3_667 ?
N8 K2 K2 108.08(7) 3_667 3_667 ?
O2 K2 K2 91.56(8) 3_567 3_667 ?
O7 K2 K2 66.46(14) 3_667 3_668 ?
O3 K2 K2 117.04(8) . 3_668 ?
O1 K2 K2 98.35(8) 3_567 3_668 ?
O9 K2 K2 71.91(10) 1_456 3_668 ?
O2 K2 K2 149.92(9) . 3_668 ?
N11 K2 K2 44.90(9) 1_556 3_668 ?
O3 K2 K2 144.32(6) 3_667 3_668 ?
O2 K2 K2 115.02(7) 3_667 3_668 ?
N8 K2 K2 67.77(7) 3_667 3_668 ?
O2 K2 K2 116.32(8) 3_567 3_668 ?
K2 K2 K2 152.10(5) 3_667 3_668 ?
N5 O1 K2 111.9(3) . 3_567 ?
N5 O2 K2 133.8(3) . . ?
N5 O2 K2 103.9(3) . 3_667 ?
K2 O2 K2 90.82(11) . 3_667 ?
N5 O2 K2 85.6(2) . 3_567 ?
K2 O2 K2 123.31(12) . 3_567 ?
K2 O2 K2 121.48(12) 3_667 3_567 ?
N6 O3 K2 135.6(3) . . ?
N6 O3 K2 105.3(2) . 3_667 ?
K2 O3 K2 93.90(10) . 3_667 ?
N6 O4 K1 156.4(3) . . ?
N1 O5 K1 93.0(2) . 4_475 ?
N1 O5 K1 113.0(2) . 1_455 ?
K1 O5 K1 153.56(12) 4_475 1_455 ?
N1 O6 K1 119.4(2) . 4_575 ?
N1 O6 K1 88.6(2) . 4_475 ?
K1 O6 K1 150.18(12) 4_575 4_475 ?
N8 O7 K2 110.7(4) . 3_667 ?
C4 O8 K1 138.3(3) . 4_575 ?
N12 O9 K2 113.2(4) . 1_654 ?
N12 O10 K1 115.9(3) . 1_554 ?
O5 N1 O6 125.8(3) . . ?
O5 N1 C1 117.5(3) . . ?
O6 N1 C1 116.6(3) . . ?
O5 N1 K1 64.76(19) . 4_475 ?
O6 N1 K1 69.0(2) . 4_475 ?
C1 N1 K1 147.2(2) . 4_475 ?
C2 N2 C1 101.0(3) . . ?
C2 N2 K1 134.1(3) . 4_575 ?
C1 N2 K1 109.6(2) . 4_575 ?
C2 N3 N4 108.8(3) . . ?
C2 N3 C3 129.0(3) . . ?
N4 N3 C3 122.0(3) . . ?
C1 N4 N3 100.2(3) . . ?
C1 N4 K1 115.2(2) . 1_455 ?
N3 N4 K1 138.4(2) . 1_455 ?
O2 N5 O1 122.4(3) . . ?
O2 N5 C3 121.2(3) . . ?
O1 N5 C3 116.5(3) . . ?
O4 N6 O3 122.0(3) . . ?
O4 N6 C3 116.6(3) . . ?
O3 N6 C3 121.3(3) . . ?
C2 N7 C4 121.7(3) . . ?
C2 N7 N8 122.1(3) . . ?
C4 N7 N8 116.0(3) . . ?
O7 N8 C5 122.2(5) . . ?
O7 N8 N7 137.7(5) . . ?
C5 N8 N7 100.1(3) . . ?
O7 N8 K2 50.7(4) . 3_667 ?
C5 N8 K2 89.6(2) . 3_667 ?
N7 N8 K2 139.7(2) . 3_667 ?
C4 N9 C5 112.7(3) . . ?
C4 N9 N10 136.4(4) . . ?
C5 N9 N10 110.8(3) . . ?
C6 N10 N9 97.7(4) . . ?
C6 N10 K1 118.9(3) . 1_554 ?
N9 N10 K1 125.0(2) . 1_554 ?
C6 N11 C5 99.3(4) . . ?
C6 N11 K2 112.6(3) . 1_554 ?
C5 N11 K2 127.8(3) . 1_554 ?
O9 N12 O10 124.3(5) . . ?
O9 N12 C6 117.9(6) . . ?
O10 N12 C6 117.9(5) . . ?
N4 C1 N2 118.9(3) . . ?
N4 C1 N1 119.4(3) . . ?
N2 C1 N1 121.4(3) . . ?
N2 C2 N3 111.0(3) . . ?
N2 C2 N7 125.5(3) . . ?
N3 C2 N7 123.5(3) . . ?
N6 C3 N5 125.1(3) . . ?
N6 C3 N3 116.9(3) . . ?
N5 C3 N3 118.0(3) . . ?
O8 C4 N9 130.5(4) . . ?
O8 C4 N7 130.4(4) . . ?
N9 C4 N7 99.1(3) . . ?
N8 C5 N11 137.2(4) . . ?
N8 C5 N9 112.2(3) . . ?
N11 C5 N9 110.5(4) . . ?
N11 C6 N10 121.7(4) . . ?
N11 C6 N12 120.9(5) . . ?
N10 C6 N12 117.3(5) . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_js1020x
_database_code_depnum_ccdc_archive 'CCDC 2041417'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.11 svn.r5b043f8a for OlexSys, GUI svn.r6175)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 N16 O16'
_chemical_formula_sum            'C6 N16 O16'
_chemical_formula_weight         552.22
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6N16O16
_chemical_oxdiff_usercomment     QY-0045
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.8883(2)
_cell_length_b                   7.48894(9)
_cell_length_c                   14.7517(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1865.73(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6854
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5020
_cell_measurement_theta_min      5.2070
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.038
_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11775
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.252
_diffrn_reflns_theta_min         5.238
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  23.00   0.50    0.50    --   47.57 -19.00 -60.00  100
  2  ω     35.00  60.00   0.50    2.01    --  107.11 -75.00  -5.00   50
  3  ω     64.00  97.00   0.50    2.01    --  107.11 -75.00  -5.00   66
  4  ω     65.00 131.00   0.50    2.01    --  107.11-159.00 -42.00  132
  5  ω     39.00  65.00   0.50    2.01    --  107.11 -57.00 -60.00   52
  6  ω     38.00  64.00   0.50    2.01    --  107.11 -57.00-120.00   52
  7  ω     36.00  62.00   0.50    2.01    --  107.11 -57.00   0.00   52
  8  ω     35.00  61.00   0.50    2.01    --  107.11 -57.00  30.00   52
  9  ω    115.00 168.00   0.50    2.01    --  107.11  37.00  90.00  106
 10  ω     38.00  64.00   0.50    2.01    --  107.11 -57.00 150.00   52
 11  ω    -64.00  -2.00   0.50    0.50    --  -47.57  77.00 -90.00  124
 12  ω    -27.00  24.00   0.50    0.50    --  -47.57  19.00-120.00  102
 13  ω    -47.00 -14.00   0.50    2.01    --  -86.25  47.00 -30.00   66
 14  ω   -119.00 -92.00   0.50    2.01    --  -86.25 -75.00  -5.00   54
 15  ω   -114.00 -66.00   0.50    0.50    --  -47.57-159.00 -42.00   96
 16  ω   -146.00-111.00   0.50    2.01    --  -86.25 -75.00  -5.00   70
 17  ω    -14.00  19.00   0.50    0.50    --   47.45 -19.00  90.00   66
 18  ω   -153.00-117.00   0.50    2.01    --  -86.25 -37.00 -90.00   72
 19  ω   -153.00-127.00   0.50    2.01    --  -86.25 -57.00 -60.00   52
 20  ω   -159.00-134.00   0.50    2.01    --  -86.25 -57.00   0.00   50
 21  ω    126.00 154.00   0.50    2.01    --  107.11  19.00  60.00   56
 22  ω    142.00 175.00   0.50    2.01    --  107.11  57.00 -30.00   66
 23  ω     38.00  64.00   0.50    2.01    --  107.11 -57.00  60.00   52
 24  ω     35.00  65.00   0.50    2.01    --  107.11 -57.00  90.00   60
 25  ω     39.00  65.00   0.50    2.01    --  107.11 -57.00  30.00   52
 26  ω    134.00 163.00   0.50    2.01    --  107.11  77.00-120.00   58
 27  ω     38.00  64.00   0.50    2.01    --  107.11 -57.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394914000
_diffrn_orient_matrix_UB_12      -0.0302387000
_diffrn_orient_matrix_UB_13      -0.0928767000
_diffrn_orient_matrix_UB_21      0.0641993000
_diffrn_orient_matrix_UB_22      -0.1154766000
_diffrn_orient_matrix_UB_23      0.0454573000
_diffrn_orient_matrix_UB_31      -0.0513969000
_diffrn_orient_matrix_UB_32      -0.1675170000
_diffrn_orient_matrix_UB_33      -0.0146065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                3501
_reflns_number_total             3628
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          'Refined as a 2-component inversion twin.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(3)
 0.4(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68089(12) 1.1977(3) 0.24680(14) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.57598(13) 1.0545(3) 0.20018(14) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.39699(14) 0.4488(3) 0.79824(15) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.32024(13) 0.2445(3) 0.74055(14) 0.0254(4) Uani 1 1 d . . . . .
O5 O 0.65929(14) 0.7512(3) 0.59527(17) 0.0318(5) Uani 1 1 d . . . . .
O6 O 0.66920(18) 0.9190(3) 0.71525(17) 0.0427(6) Uani 1 1 d . . . . .
O7 O 0.51385(12) 1.1928(3) 0.58987(14) 0.0272(4) Uani 1 1 d . . . . .
O8 O 0.59426(16) 1.2313(4) 0.70287(16) 0.0439(6) Uani 1 1 d . . . . .
O9 O 0.77563(12) 1.0777(3) 0.56623(15) 0.0293(5) Uani 1 1 d . . . . .
O10 O 0.70983(15) 1.3282(3) 0.57538(17) 0.0338(5) Uani 1 1 d . . . . .
O11 O 0.32070(13) 0.7152(3) 0.39353(15) 0.0293(5) Uani 1 1 d . . . . .
O12 O 0.29277(13) 0.5195(3) 0.28824(15) 0.0316(5) Uani 1 1 d . . . . .
O13 O 0.49340(14) 0.3249(3) 0.41311(17) 0.0377(5) Uani 1 1 d . . . . .
O14 O 0.43731(14) 0.3669(4) 0.28284(16) 0.0390(6) Uani 1 1 d . . . . .
O15 O 0.3408(2) 0.1122(3) 0.40489(18) 0.0472(7) Uani 1 1 d . . . . .
O16 O 0.23819(15) 0.2856(3) 0.42517(16) 0.0418(6) Uani 1 1 d . . . . .
N1 N 0.51239(14) 0.8103(3) 0.51974(15) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.46972(13) 0.6973(3) 0.47991(16) 0.0198(5) Uani 1 1 d . . . . .
N3 N 0.61501(13) 1.0213(3) 0.48921(14) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.64915(13) 1.1098(3) 0.41835(16) 0.0180(4) Uani 1 1 d . . . . .
N5 N 0.54947(13) 0.9272(3) 0.36939(16) 0.0195(5) Uani 1 1 d . . . . .
N6 N 0.37676(13) 0.4652(3) 0.50591(16) 0.0172(4) Uani 1 1 d . . . . .
N7 N 0.34540(13) 0.3663(3) 0.57434(15) 0.0187(4) Uani 1 1 d . . . . .
N8 N 0.43070(14) 0.5767(3) 0.62948(17) 0.0200(5) Uani 1 1 d . . . . .
N9 N 0.62228(14) 1.1048(3) 0.25806(15) 0.0196(5) Uani 1 1 d . . . . .
N10 N 0.36453(14) 0.3728(3) 0.73531(16) 0.0207(5) Uani 1 1 d . . . . .
N11 N 0.65707(14) 0.8898(3) 0.63520(17) 0.0235(5) Uani 1 1 d . . . . .
N12 N 0.57544(14) 1.1726(3) 0.62967(17) 0.0225(5) Uani 1 1 d . . . . .
N13 N 0.71631(14) 1.1681(3) 0.57419(16) 0.0236(5) Uani 1 1 d . . . . .
N14 N 0.32010(14) 0.5686(3) 0.36035(17) 0.0219(5) Uani 1 1 d . . . . .
N15 N 0.43896(15) 0.3670(3) 0.36433(16) 0.0222(5) Uani 1 1 d . . . . .
N16 N 0.30780(17) 0.2535(4) 0.41358(17) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.55561(16) 0.9129(3) 0.45743(18) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.60689(16) 1.0457(3) 0.35080(18) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.42796(16) 0.5897(4) 0.54079(19) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.38011(16) 0.4410(3) 0.64410(18) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.63873(15) 1.0608(3) 0.57913(18) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.36156(15) 0.4199(3) 0.41437(19) 0.0183(5) 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 N9 1.221(3) . ?
O2 N9 1.218(3) . ?
O3 N10 1.219(3) . ?
O4 N10 1.220(3) . ?
O5 N11 1.194(3) . ?
O6 N11 1.218(4) . ?
O7 N12 1.204(3) . ?
O8 N12 1.209(3) . ?
O9 N13 1.215(3) . ?
O10 N13 1.204(3) . ?
O11 N14 1.203(3) . ?
O12 N14 1.216(3) . ?
O13 N15 1.209(3) . ?
O14 N15 1.202(3) . ?
O15 N16 1.202(4) . ?
O16 N16 1.212(4) . ?
N1 N2 1.258(3) . ?
N1 C1 1.403(3) . ?
N2 C3 1.398(3) . ?
N3 N4 1.365(3) . ?
N3 C1 1.373(3) . ?
N3 C5 1.417(3) . ?
N4 C2 1.316(4) . ?
N5 C1 1.307(4) . ?
N5 C2 1.343(4) . ?
N6 N7 1.359(3) . ?
N6 C3 1.372(3) . ?
N6 C6 1.416(4) . ?
N7 C4 1.310(4) . ?
N8 C3 1.313(4) . ?
N8 C4 1.345(3) . ?
N9 C2 1.461(3) . ?
N10 C4 1.463(3) . ?
N11 C5 1.556(3) . ?
N12 C5 1.549(3) . ?
N13 C5 1.539(3) . ?
N14 C6 1.538(4) . ?
N15 C6 1.553(4) . ?
N16 C6 1.542(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 C1 111.1(2) . . ?
N1 N2 C3 112.2(2) . . ?
N4 N3 C1 109.5(2) . . ?
N4 N3 C5 119.8(2) . . ?
C1 N3 C5 130.5(2) . . ?
C2 N4 N3 100.0(2) . . ?
C1 N5 C2 101.5(2) . . ?
N7 N6 C3 109.7(2) . . ?
N7 N6 C6 120.5(2) . . ?
C3 N6 C6 129.4(2) . . ?
C4 N7 N6 100.2(2) . . ?
C3 N8 C4 101.1(2) . . ?
O1 N9 C2 116.4(2) . . ?
O2 N9 O1 127.0(2) . . ?
O2 N9 C2 116.7(2) . . ?
O3 N10 O4 126.5(2) . . ?
O3 N10 C4 117.1(2) . . ?
O4 N10 C4 116.3(2) . . ?
O5 N11 O6 129.0(3) . . ?
O5 N11 C5 117.4(2) . . ?
O6 N11 C5 113.7(2) . . ?
O7 N12 O8 128.1(3) . . ?
O7 N12 C5 115.4(2) . . ?
O8 N12 C5 116.4(2) . . ?
O9 N13 C5 114.6(2) . . ?
O10 N13 O9 129.1(3) . . ?
O10 N13 C5 116.2(2) . . ?
O11 N14 O12 129.4(3) . . ?
O11 N14 C6 116.5(2) . . ?
O12 N14 C6 114.0(2) . . ?
O13 N15 C6 115.1(2) . . ?
O14 N15 O13 127.8(3) . . ?
O14 N15 C6 117.1(2) . . ?
O15 N16 O16 129.7(3) . . ?
O15 N16 C6 116.0(3) . . ?
O16 N16 C6 114.2(3) . . ?
N3 C1 N1 118.7(2) . . ?
N5 C1 N1 130.9(3) . . ?
N5 C1 N3 110.4(2) . . ?
N4 C2 N5 118.5(2) . . ?
N4 C2 N9 120.1(2) . . ?
N5 C2 N9 121.3(2) . . ?
N6 C3 N2 118.0(2) . . ?
N8 C3 N2 131.7(3) . . ?
N8 C3 N6 110.2(2) . . ?
N7 C4 N8 118.8(2) . . ?
N7 C4 N10 119.5(2) . . ?
N8 C4 N10 121.7(2) . . ?
N3 C5 N11 112.5(2) . . ?
N3 C5 N12 111.6(2) . . ?
N3 C5 N13 107.8(2) . . ?
N12 C5 N11 109.0(2) . . ?
N13 C5 N11 106.6(2) . . ?
N13 C5 N12 109.1(2) . . ?
N6 C6 N14 113.8(2) . . ?
N6 C6 N15 111.2(2) . . ?
N6 C6 N16 107.9(2) . . ?
N14 C6 N15 108.8(2) . . ?
N14 C6 N16 108.3(2) . . ?
N16 C6 N15 106.6(2) . . ?

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
O1 N9 C2 N4 8.2(3) . . . . ?
O1 N9 C2 N5 -172.4(2) . . . . ?
O2 N9 C2 N4 -172.7(2) . . . . ?
O2 N9 C2 N5 6.7(4) . . . . ?
O3 N10 C4 N7 -178.6(2) . . . . ?
O3 N10 C4 N8 2.8(4) . . . . ?
O4 N10 C4 N7 1.5(3) . . . . ?
O4 N10 C4 N8 -177.0(2) . . . . ?
O5 N11 C5 N3 9.2(3) . . . . ?
O5 N11 C5 N12 133.6(2) . . . . ?
O5 N11 C5 N13 -108.7(3) . . . . ?
O6 N11 C5 N3 -172.5(3) . . . . ?
O6 N11 C5 N12 -48.1(3) . . . . ?
O6 N11 C5 N13 69.6(3) . . . . ?
O7 N12 C5 N3 7.4(3) . . . . ?
O7 N12 C5 N11 -117.5(3) . . . . ?
O7 N12 C5 N13 126.4(2) . . . . ?
O8 N12 C5 N3 -171.3(3) . . . . ?
O8 N12 C5 N11 63.8(3) . . . . ?
O8 N12 C5 N13 -52.3(3) . . . . ?
O9 N13 C5 N3 -83.3(3) . . . . ?
O9 N13 C5 N11 37.6(3) . . . . ?
O9 N13 C5 N12 155.3(2) . . . . ?
O10 N13 C5 N3 94.1(3) . . . . ?
O10 N13 C5 N11 -145.0(2) . . . . ?
O10 N13 C5 N12 -27.3(3) . . . . ?
O11 N14 C6 N6 15.6(3) . . . . ?
O11 N14 C6 N15 -109.0(3) . . . . ?
O11 N14 C6 N16 135.5(2) . . . . ?
O12 N14 C6 N6 -166.0(2) . . . . ?
O12 N14 C6 N15 69.4(3) . . . . ?
O12 N14 C6 N16 -46.1(3) . . . . ?
O13 N15 C6 N6 19.4(3) . . . . ?
O13 N15 C6 N14 145.5(2) . . . . ?
O13 N15 C6 N16 -98.0(3) . . . . ?
O14 N15 C6 N6 -162.9(2) . . . . ?
O14 N15 C6 N14 -36.8(3) . . . . ?
O14 N15 C6 N16 79.7(3) . . . . ?
O15 N16 C6 N6 -96.3(3) . . . . ?
O15 N16 C6 N14 140.2(3) . . . . ?
O15 N16 C6 N15 23.3(3) . . . . ?
O16 N16 C6 N6 81.2(3) . . . . ?
O16 N16 C6 N14 -42.3(3) . . . . ?
O16 N16 C6 N15 -159.2(2) . . . . ?
N1 N2 C3 N6 177.5(2) . . . . ?
N1 N2 C3 N8 -6.5(4) . . . . ?
N2 N1 C1 N3 -169.0(2) . . . . ?
N2 N1 C1 N5 11.6(4) . . . . ?
N3 N4 C2 N5 0.2(3) . . . . ?
N3 N4 C2 N9 179.6(2) . . . . ?
N4 N3 C1 N1 -179.6(2) . . . . ?
N4 N3 C1 N5 -0.2(3) . . . . ?
N4 N3 C5 N11 -131.6(2) . . . . ?
N4 N3 C5 N12 105.4(2) . . . . ?
N4 N3 C5 N13 -14.4(3) . . . . ?
N6 N7 C4 N8 -0.2(3) . . . . ?
N6 N7 C4 N10 -178.8(2) . . . . ?
N7 N6 C3 N2 176.3(2) . . . . ?
N7 N6 C3 N8 -0.5(3) . . . . ?
N7 N6 C6 N14 120.3(2) . . . . ?
N7 N6 C6 N15 -116.5(2) . . . . ?
N7 N6 C6 N16 0.1(3) . . . . ?
C1 N1 N2 C3 178.1(2) . . . . ?
C1 N3 N4 C2 0.0(2) . . . . ?
C1 N3 C5 N11 54.5(4) . . . . ?
C1 N3 C5 N12 -68.5(3) . . . . ?
C1 N3 C5 N13 171.7(2) . . . . ?
C1 N5 C2 N4 -0.3(3) . . . . ?
C1 N5 C2 N9 -179.7(2) . . . . ?
C2 N5 C1 N1 179.7(3) . . . . ?
C2 N5 C1 N3 0.3(3) . . . . ?
C3 N6 N7 C4 0.4(3) . . . . ?
C3 N6 C6 N14 -67.8(3) . . . . ?
C3 N6 C6 N15 55.4(3) . . . . ?
C3 N6 C6 N16 172.0(3) . . . . ?
C3 N8 C4 N7 -0.1(3) . . . . ?
C3 N8 C4 N10 178.5(2) . . . . ?
C4 N8 C3 N2 -175.9(3) . . . . ?
C4 N8 C3 N6 0.3(3) . . . . ?
C5 N3 N4 C2 -175.1(2) . . . . ?
C5 N3 C1 N1 -5.2(4) . . . . ?
C5 N3 C1 N5 174.2(3) . . . . ?
C6 N6 N7 C4 173.8(2) . . . . ?
C6 N6 C3 N2 3.7(4) . . . . ?
C6 N6 C3 N8 -173.1(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id QY-0045
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.679
_oxdiff_exptl_absorpt_empirical_full_min 0.608
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(3)
2 0.4(3)

####################################################################### 
# 
# 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_64_0m
_database_code_depnum_ccdc_archive 'CCDC 2008399'
loop_
_audit_author_name
_audit_author_address
'Fengsheng Li'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-10-28 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            'C6 K2 N12 O9'
_chemical_formula_weight         462.38

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'
K K 0.2009 0.2494 '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                   5.7691(4)
_cell_length_b                   29.1794(18)
_cell_length_c                   9.0054(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.820(3)
_cell_angle_gamma                90
_cell_volume                     1483.81(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    271(2)
_cell_measurement_reflns_used    3742
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.40

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.727
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      271(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12444
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3006
_reflns_number_gt                2320
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0262P)²+1.1880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3006
_refine_ls_number_parameters     308
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.049
_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
K1 K 0.09405(12) 0.00414(2) 0.27730(8) 0.04225(19) Uani 1 1 d . . . . .
K2 K -0.09695(11) 0.30316(2) 0.19198(7) 0.03750(18) Uani 1 1 d . . . . .
O1 O 0.4292(4) 0.28717(6) 0.2604(2) 0.0442(5) Uani 1 1 d . . . . .
O2 O 0.2401(4) 0.24794(7) 0.4034(2) 0.0428(5) Uani 1 1 d . . . . .
O3 O 0.4055(4) 0.07930(7) 0.3064(2) 0.0485(6) Uani 1 1 d . . . . .
O4 O 0.6573(4) 0.03143(7) 0.4358(3) 0.0582(7) Uani 1 1 d . . . . .
O5 O 1.0642(4) 0.06625(7) 0.5665(3) 0.0473(6) Uani 1 1 d . . . . .
O6 O 1.0932(4) 0.13987(7) 0.5396(3) 0.0519(6) Uani 1 1 d . . . . .
O9 O 1.6086(4) 0.09641(11) -0.2356(3) 0.0731(8) Uani 1 1 d . . . . .
O10 O 1.4959(5) 0.02897(10) -0.1747(3) 0.0844(10) Uani 1 1 d . . . . .
N1 N 0.3971(4) 0.25261(7) 0.3312(3) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.6867(4) 0.21206(7) 0.2180(2) 0.0299(5) Uani 1 1 d . . . . .
N3 N 0.6930(4) 0.14872(7) 0.3539(2) 0.0274(5) Uani 1 1 d . . . . .
N4 N 0.5431(4) 0.17794(7) 0.4088(2) 0.0297(5) Uani 1 1 d . . . . .
N5 N 0.6025(4) 0.07056(7) 0.3876(3) 0.0350(6) Uani 1 1 d . . . . .
N6 N 0.9804(4) 0.10350(7) 0.5136(3) 0.0314(5) Uani 1 1 d . . . . .
N7 N 0.9197(3) 0.14968(6) 0.1573(2) 0.0277(5) Uani 1 1 d D U . . .
N9 N 1.3427(4) 0.13704(9) -0.0658(3) 0.0402(6) Uani 1 1 d . . . . .
N10 N 1.1653(5) 0.06634(8) -0.0381(3) 0.0437(7) Uani 1 1 d . . . . .
N11 N 1.4881(5) 0.07080(13) -0.1739(3) 0.0598(9) Uani 1 1 d . . . . .
C1 C 0.5503(5) 0.21351(8) 0.3227(3) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.7720(4) 0.16993(8) 0.2395(3) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.7592(4) 0.10654(8) 0.4220(3) 0.0266(6) Uani 1 1 d . . . . .
N12A N 0.8988(7) 0.10127(18) 0.1256(4) 0.0284(11) Uani 0.710(4) 1 d D U P A 1
C5A C 1.0585(9) 0.0980(3) 0.0371(6) 0.0265(14) Uani 0.710(4) 1 d D U P A 1
N8A N 1.1659(7) 0.13878(19) 0.0171(4) 0.0265(13) Uani 0.710(4) 1 d D U P A 1
C6A C 1.0834(10) 0.1731(2) 0.0909(6) 0.0258(13) Uani 0.710(4) 1 d D U P A 1
O7A O 1.1255(5) 0.21469(8) 0.1002(3) 0.0340(8) Uani 0.710(4) 1 d D U P A 1
N12B N 1.0795(18) 0.1795(5) 0.0984(10) 0.026(2) Uani 0.290(4) 1 d D U P A 2
C5B C 1.1751(18) 0.1482(7) 0.0197(9) 0.025(2) Uani 0.290(4) 1 d D U P A 2
N8B N 1.090(2) 0.1053(6) 0.0266(10) 0.026(2) Uani 0.290(4) 1 d D U P A 2
C6B C 0.926(2) 0.1041(4) 0.1130(12) 0.027(2) Uani 0.290(4) 1 d D U P A 2
O7B O 0.8072(9) 0.0722(2) 0.1464(6) 0.0292(17) Uani 0.290(4) 1 d D U P A 2
C7 C 1.3230(5) 0.09186(11) -0.0896(3) 0.0429(8) 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
K1 O7B 2.697(5) 1_455 ?
K1 O5 2.749(2) 3_656 ?
K1 O3 2.813(2) . ?
K1 O10 2.877(3) 3_755 ?
K1 O4 2.880(2) 3_656 ?
K1 N10 3.128(2) 3_655 ?
K1 O5 3.207(2) 1_455 ?
K1 O4 3.239(3) 1_455 ?
K1 N12A 3.246(4) 1_455 ?
K1 C6B 3.323(10) 1_455 ?
K1 O4 3.366(2) . ?
K1 N10 3.466(3) 1_455 ?
K2 O6 2.614(2) 4_465 ?
K2 N9 2.869(3) 4_466 ?
K2 N4 2.882(2) 4_565 ?
K2 O2 2.913(2) . ?
K2 O1 2.960(2) 1_455 ?
K2 N2 2.966(2) 1_455 ?
K2 O2 2.977(2) 4_565 ?
K2 O1 3.007(2) . ?
K2 O7A 3.071(3) 1_455 ?
K2 O9 3.178(3) 4_466 ?
O1 N1 1.227(3) . ?
O1 K2 2.960(2) 1_655 ?
O2 N1 1.226(3) . ?
O2 K2 2.976(2) 4_666 ?
O3 N5 1.245(3) . ?
O4 N5 1.239(3) . ?
O4 K1 2.880(2) 3_656 ?
O4 K1 3.239(3) 1_655 ?
O5 N6 1.244(3) . ?
O5 K1 2.749(2) 3_656 ?
O5 K1 3.207(2) 1_655 ?
O6 N6 1.242(3) . ?
O6 K2 2.614(2) 4_766 ?
O9 N11 1.228(4) . ?
O9 K2 3.178(3) 4_765 ?
O10 N11 1.221(4) . ?
O10 K1 2.877(3) 3_755 ?
N1 C1 1.455(3) . ?
N2 C2 1.324(3) . ?
N2 C1 1.347(3) . ?
N2 K2 2.966(2) 1_655 ?
N3 C2 1.358(3) . ?
N3 N4 1.376(3) . ?
N3 C3 1.393(3) . ?
N4 C1 1.301(3) . ?
N4 K2 2.882(2) 4_666 ?
N5 C3 1.379(3) . ?
N6 C3 1.373(3) . ?
N7 C2 1.372(3) . ?
N7 C6B 1.392(13) . ?
N7 C6A 1.396(8) . ?
N7 N12A 1.441(6) . ?
N7 N12B 1.446(13) . ?
N9 C7 1.337(4) . ?
N9 N8A 1.383(5) . ?
N9 C5B 1.392(12) . ?
N9 K2 2.869(3) 4_765 ?
N10 C7 1.330(4) . ?
N10 C5A 1.366(8) . ?
N10 N8B 1.387(16) . ?
N10 K1 3.128(2) 3_655 ?
N10 K1 3.466(3) 1_655 ?
N11 C7 1.469(4) . ?
N12A C5A 1.339(5) . ?
N12A K1 3.246(4) 1_655 ?
C5A N8A 1.370(5) . ?
C5A K1 3.470(6) 1_655 ?
N8A C6A 1.342(5) . ?
C6A O7A 1.237(7) . ?
O7A K2 3.071(3) 1_655 ?
N12B C5B 1.344(7) . ?
C5B N8B 1.350(7) . ?
N8B C6B 1.342(7) . ?
C6B O7B 1.229(12) . ?
C6B K1 3.323(10) 1_655 ?
O7B K1 2.697(5) 1_655 ?

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
O7B K1 O5 122.37(14) 1_455 3_656 ?
O7B K1 O3 77.87(13) 1_455 . ?
O5 K1 O3 143.86(7) 3_656 . ?
O7B K1 O10 125.33(15) 1_455 3_755 ?
O5 K1 O10 107.12(8) 3_656 3_755 ?
O3 K1 O10 74.94(8) . 3_755 ?
O7B K1 O4 143.70(13) 1_455 3_656 ?
O5 K1 O4 55.13(6) 3_656 3_656 ?
O3 K1 O4 90.35(6) . 3_656 ?
O10 K1 O4 82.87(8) 3_755 3_656 ?
O7B K1 N10 91.07(12) 1_455 3_655 ?
O5 K1 N10 72.48(7) 3_656 3_655 ?
O3 K1 N10 141.53(8) . 3_655 ?
O10 K1 N10 82.36(8) 3_755 3_655 ?
O4 K1 N10 117.45(6) 3_656 3_655 ?
O7B K1 O5 78.97(12) 1_455 1_455 ?
O5 K1 O5 85.87(6) 3_656 1_455 ?
O3 K1 O5 67.87(6) . 1_455 ?
O10 K1 O5 129.43(7) 3_755 1_455 ?
O4 K1 O5 64.83(6) 3_656 1_455 ?
N10 K1 O5 146.41(7) 3_655 1_455 ?
O7B K1 O4 63.16(13) 1_455 1_455 ?
O5 K1 O4 65.70(6) 3_656 1_455 ?
O3 K1 O4 107.87(6) . 1_455 ?
O10 K1 O4 171.46(8) 3_755 1_455 ?
O4 K1 O4 89.01(7) 3_656 1_455 ?
N10 K1 O4 99.17(6) 3_655 1_455 ?
O5 K1 O4 47.71(5) 1_455 1_455 ?
O5 K1 N12A 138.13(11) 3_656 1_455 ?
O3 K1 N12A 61.22(9) . 1_455 ?
O10 K1 N12A 113.28(12) 3_755 1_455 ?
O4 K1 N12A 139.33(9) 3_656 1_455 ?
N10 K1 N12A 102.02(8) 3_655 1_455 ?
O5 K1 N12A 77.09(9) 1_455 1_455 ?
O4 K1 N12A 74.73(11) 1_455 1_455 ?
O7B K1 C6B 20.3(2) 1_455 1_455 ?
O5 K1 C6B 141.8(3) 3_656 1_455 ?
O3 K1 C6B 58.66(17) . 1_455 ?
O10 K1 C6B 109.6(3) 3_755 1_455 ?
O4 K1 C6B 139.64(19) 3_656 1_455 ?
N10 K1 C6B 102.44(17) 3_655 1_455 ?
O5 K1 C6B 78.8(2) 1_455 1_455 ?
O4 K1 C6B 78.4(3) 1_455 1_455 ?
O7B K1 O4 117.64(13) 1_455 . ?
O5 K1 O4 110.66(6) 3_656 . ?
O3 K1 O4 39.94(5) . . ?
O10 K1 O4 55.23(7) 3_755 . ?
O4 K1 O4 56.27(7) 3_656 . ?
N10 K1 O4 137.01(7) 3_655 . ?
O5 K1 O4 74.32(6) 1_455 . ?
O4 K1 O4 121.70(7) 1_455 . ?
N12A K1 O4 101.15(8) 1_455 . ?
C6B K1 O4 98.58(17) 1_455 . ?
O7B K1 N10 54.64(14) 1_455 1_455 ?
O5 K1 N10 156.68(7) 3_656 1_455 ?
O3 K1 N10 59.16(6) . 1_455 ?
O10 K1 N10 70.69(8) 3_755 1_455 ?
O4 K1 N10 143.44(7) 3_656 1_455 ?
N10 K1 N10 84.28(7) 3_655 1_455 ?
O5 K1 N10 113.88(5) 1_455 1_455 ?
O4 K1 N10 117.77(6) 1_455 1_455 ?
N12A K1 N10 44.52(11) 1_455 1_455 ?
C6B K1 N10 41.3(3) 1_455 1_455 ?
O4 K1 N10 87.55(6) . 1_455 ?
O6 K2 N9 80.56(7) 4_465 4_466 ?
O6 K2 N4 72.51(7) 4_465 4_565 ?
N9 K2 N4 130.99(7) 4_466 4_565 ?
O6 K2 O2 171.01(7) 4_465 . ?
N9 K2 O2 90.47(7) 4_466 . ?
N4 K2 O2 114.43(6) 4_565 . ?
O6 K2 O1 69.40(7) 4_465 1_455 ?
N9 K2 O1 71.13(6) 4_466 1_455 ?
N4 K2 O1 130.75(6) 4_565 1_455 ?
O2 K2 O1 107.33(6) . 1_455 ?
O6 K2 N2 110.96(7) 4_465 1_455 ?
N9 K2 N2 111.49(7) 4_466 1_455 ?
N4 K2 N2 116.12(6) 4_565 1_455 ?
O2 K2 N2 71.82(6) . 1_455 ?
O1 K2 N2 54.60(6) 1_455 1_455 ?
O6 K2 O2 78.50(7) 4_465 4_565 ?
N9 K2 O2 154.48(7) 4_466 4_565 ?
N4 K2 O2 54.48(6) 4_565 4_565 ?
O2 K2 O2 110.04(3) . 4_565 ?
O1 K2 O2 87.86(6) 1_455 4_565 ?
N2 K2 O2 63.72(6) 1_455 4_565 ?
O6 K2 O1 139.38(7) 4_465 . ?
N9 K2 O1 102.30(7) 4_466 . ?
N4 K2 O1 75.92(6) 4_565 . ?
O2 K2 O1 43.09(6) . . ?
O1 K2 O1 150.38(8) 1_455 . ?
N2 K2 O1 105.55(6) 1_455 . ?
O2 K2 O1 103.07(6) 4_565 . ?
O6 K2 O7A 132.20(7) 4_465 1_455 ?
N9 K2 O7A 146.96(7) 4_466 1_455 ?
N4 K2 O7A 73.40(7) 4_565 1_455 ?
O2 K2 O7A 56.71(6) . 1_455 ?
O1 K2 O7A 112.22(6) 1_455 1_455 ?
N2 K2 O7A 58.24(6) 1_455 1_455 ?
O2 K2 O7A 54.44(6) 4_565 1_455 ?
O1 K2 O7A 57.65(6) . 1_455 ?
O6 K2 O9 73.00(7) 4_465 4_466 ?
N9 K2 O9 51.80(7) 4_466 4_466 ?
N4 K2 O9 81.07(7) 4_565 4_466 ?
O2 K2 O9 101.83(7) . 4_466 ?
O1 K2 O9 115.11(7) 1_455 4_466 ?
N2 K2 O9 162.81(7) 1_455 4_466 ?
O2 K2 O9 132.76(6) 4_565 4_466 ?
O1 K2 O9 77.45(6) . 4_466 ?
O7A K2 O9 132.19(7) 1_455 4_466 ?
N1 O1 K2 118.80(16) . 1_655 ?
N1 O1 K2 88.90(15) . . ?
K2 O1 K2 150.38(8) 1_655 . ?
N1 O2 K2 93.37(15) . . ?
N1 O2 K2 112.52(15) . 4_666 ?
K2 O2 K2 153.76(8) . 4_666 ?
N5 O3 K1 112.56(16) . . ?
N5 O4 K1 133.69(17) . 3_656 ?
N5 O4 K1 103.78(18) . 1_655 ?
K1 O4 K1 90.99(7) 3_656 1_655 ?
N5 O4 K1 85.10(15) . . ?
K1 O4 K1 123.73(7) 3_656 . ?
K1 O4 K1 121.70(7) 1_655 . ?
N6 O5 K1 134.84(17) . 3_656 ?
N6 O5 K1 105.29(16) . 1_655 ?
K1 O5 K1 94.13(6) 3_656 1_655 ?
N6 O6 K2 156.63(18) . 4_766 ?
N11 O9 K2 115.6(2) . 4_765 ?
N11 O10 K1 111.8(2) . 3_755 ?
O2 N1 O1 125.0(2) . . ?
O2 N1 C1 117.6(2) . . ?
O1 N1 C1 117.3(2) . . ?
C2 N2 C1 100.4(2) . . ?
C2 N2 K2 133.94(17) . 1_655 ?
C1 N2 K2 110.05(15) . 1_655 ?
C2 N3 N4 108.86(19) . . ?
C2 N3 C3 129.2(2) . . ?
N4 N3 C3 121.7(2) . . ?
C1 N4 N3 100.4(2) . . ?
C1 N4 K2 115.06(16) . 4_666 ?
N3 N4 K2 138.34(15) . 4_666 ?
O4 N5 O3 122.1(2) . . ?
O4 N5 C3 120.9(2) . . ?
O3 N5 C3 117.0(2) . . ?
O6 N6 O5 121.8(2) . . ?
O6 N6 C3 116.4(2) . . ?
O5 N6 C3 121.8(2) . . ?
C2 N7 C6B 128.5(6) . . ?
C2 N7 C6A 124.8(3) . . ?
C2 N7 N12A 119.5(3) . . ?
C6A N7 N12A 115.6(3) . . ?
C2 N7 N12B 116.8(6) . . ?
C6B N7 N12B 114.5(7) . . ?
C7 N9 N8A 94.3(3) . . ?
C7 N9 C5B 105.8(8) . . ?
C7 N9 K2 119.83(19) . 4_765 ?
N8A N9 K2 127.3(2) . 4_765 ?
C5B N9 K2 119.0(6) . 4_765 ?
C7 N10 C5A 101.8(4) . . ?
C7 N10 N8B 89.1(7) . . ?
C7 N10 K1 113.13(19) . 3_655 ?
C5A N10 K1 125.8(2) . 3_655 ?
N8B N10 K1 132.9(4) . 3_655 ?
C7 N10 K1 141.56(19) . 1_655 ?
C5A N10 K1 78.8(3) . 1_655 ?
N8B N10 K1 89.1(6) . 1_655 ?
K1 N10 K1 95.72(7) 3_655 1_655 ?
O10 N11 O9 125.5(3) . . ?
O10 N11 C7 116.8(4) . . ?
O9 N11 C7 117.8(3) . . ?
N4 C1 N2 119.1(2) . . ?
N4 C1 N1 120.0(2) . . ?
N2 C1 N1 120.7(2) . . ?
N2 C2 N3 111.2(2) . . ?
N2 C2 N7 125.1(2) . . ?
N3 C2 N7 123.7(2) . . ?
N6 C3 N5 124.9(2) . . ?
N6 C3 N3 117.3(2) . . ?
N5 C3 N3 117.8(2) . . ?
C5A N12A N7 98.5(5) . . ?
C5A N12A K1 88.1(3) . 1_655 ?
N7 N12A K1 139.87(12) . 1_655 ?
N12A C5A N10 141.1(6) . . ?
N12A C5A N8A 113.7(6) . . ?
N10 C5A N8A 105.1(6) . . ?
N12A C5A K1 69.2(3) . 1_655 ?
N10 C5A K1 78.5(3) . 1_655 ?
N8A C5A K1 142.8(2) . 1_655 ?
C6A N8A C5A 111.6(6) . . ?
C6A N8A N9 132.1(5) . . ?
C5A N8A N9 116.3(5) . . ?
O7A C6A N8A 133.0(6) . . ?
O7A C6A N7 126.3(6) . . ?
N8A C6A N7 100.7(5) . . ?
C6A O7A K2 139.1(4) . 1_655 ?
C5B N12B N7 98.3(8) . . ?
N12B C5B N8B 114.5(12) . . ?
N12B C5B N9 149.0(15) . . ?
N8B C5B N9 96.3(13) . . ?
C6B N8B C5B 111.0(12) . . ?
C6B N8B N10 122.7(14) . . ?
C5B N8B N10 126.2(14) . . ?
O7B C6B N8B 131.0(14) . . ?
O7B C6B N7 127.2(13) . . ?
N8B C6B N7 101.7(10) . . ?
O7B C6B K1 49.7(4) . 1_655 ?
N8B C6B K1 96.1(8) . 1_655 ?
N7 C6B K1 137.2(5) . 1_655 ?
C6B O7B K1 109.9(5) . 1_655 ?
N10 C7 N9 122.6(3) . . ?
N10 C7 N11 120.5(3) . . ?
N9 C7 N11 116.9(3) . . ?

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
K2 O2 N1 O1 34.2(3) . . . . ?
K2 O2 N1 O1 -141.4(2) 4_666 . . . ?
K2 O2 N1 C1 -142.7(2) . . . . ?
K2 O2 N1 C1 41.7(3) 4_666 . . . ?
K2 O1 N1 O2 158.1(2) 1_655 . . . ?
K2 O1 N1 O2 -32.9(3) . . . . ?
K2 O1 N1 C1 -25.0(3) 1_655 . . . ?
K2 O1 N1 C1 144.0(2) . . . . ?
C2 N3 N4 C1 -0.6(3) . . . . ?
C3 N3 N4 C1 174.1(2) . . . . ?
C2 N3 N4 K2 -149.34(19) . . . 4_666 ?
C3 N3 N4 K2 25.3(4) . . . 4_666 ?
K1 O4 N5 O3 -138.8(2) 3_656 . . . ?
K1 O4 N5 O3 116.2(2) 1_655 . . . ?
K1 O4 N5 O3 -5.2(3) . . . . ?
K1 O4 N5 C3 41.3(4) 3_656 . . . ?
K1 O4 N5 C3 -63.7(3) 1_655 . . . ?
K1 O4 N5 C3 174.9(2) . . . . ?
K1 O3 N5 O4 6.8(3) . . . . ?
K1 O3 N5 C3 -173.34(18) . . . . ?
K2 O6 N6 O5 -27.4(6) 4_766 . . . ?
K2 O6 N6 C3 153.2(4) 4_766 . . . ?
K1 O5 N6 O6 129.9(2) 3_656 . . . ?
K1 O5 N6 O6 -118.0(2) 1_655 . . . ?
K1 O5 N6 C3 -50.7(4) 3_656 . . . ?
K1 O5 N6 C3 61.4(3) 1_655 . . . ?
K1 O10 N11 O9 13.6(4) 3_755 . . . ?
K1 O10 N11 C7 -165.34(18) 3_755 . . . ?
K2 O9 N11 O10 158.2(3) 4_765 . . . ?
K2 O9 N11 C7 -22.9(3) 4_765 . . . ?
N3 N4 C1 N2 -0.5(3) . . . . ?
K2 N4 C1 N2 157.16(19) 4_666 . . . ?
N3 N4 C1 N1 174.3(2) . . . . ?
K2 N4 C1 N1 -28.0(3) 4_666 . . . ?
C2 N2 C1 N4 1.3(3) . . . . ?
K2 N2 C1 N4 -143.6(2) 1_655 . . . ?
C2 N2 C1 N1 -173.5(2) . . . . ?
K2 N2 C1 N1 41.7(3) 1_655 . . . ?
O2 N1 C1 N4 -10.8(4) . . . . ?
O1 N1 C1 N4 172.1(2) . . . . ?
O2 N1 C1 N2 163.9(2) . . . . ?
O1 N1 C1 N2 -13.2(4) . . . . ?
C1 N2 C2 N3 -1.6(3) . . . . ?
K2 N2 C2 N3 129.8(2) 1_655 . . . ?
C1 N2 C2 N7 178.0(2) . . . . ?
K2 N2 C2 N7 -50.7(4) 1_655 . . . ?
N4 N3 C2 N2 1.5(3) . . . . ?
C3 N3 C2 N2 -172.7(2) . . . . ?
N4 N3 C2 N7 -178.1(2) . . . . ?
C3 N3 C2 N7 7.7(4) . . . . ?
C6B N7 C2 N2 -144.2(3) . . . . ?
C6A N7 C2 N2 30.2(4) . . . . ?
N12A N7 C2 N2 -145.2(2) . . . . ?
N12B N7 C2 N2 30.8(4) . . . . ?
C6B N7 C2 N3 35.4(4) . . . . ?
C6A N7 C2 N3 -150.3(3) . . . . ?
N12A N7 C2 N3 34.4(3) . . . . ?
N12B N7 C2 N3 -149.6(3) . . . . ?
O6 N6 C3 N5 -176.0(3) . . . . ?
O5 N6 C3 N5 4.6(4) . . . . ?
O6 N6 C3 N3 6.9(4) . . . . ?
O5 N6 C3 N3 -172.5(2) . . . . ?
O4 N5 C3 N6 -2.2(4) . . . . ?
O3 N5 C3 N6 177.9(3) . . . . ?
O4 N5 C3 N3 174.9(3) . . . . ?
O3 N5 C3 N3 -5.1(4) . . . . ?
C2 N3 C3 N6 71.4(3) . . . . ?
N4 N3 C3 N6 -102.1(3) . . . . ?
C2 N3 C3 N5 -105.9(3) . . . . ?
N4 N3 C3 N5 80.6(3) . . . . ?
C2 N7 N12A C5A 175.7(2) . . . . ?
C6A N7 N12A C5A -0.15(19) . . . . ?
C2 N7 N12A K1 -87.2(5) . . . 1_655 ?
C6A N7 N12A K1 97.0(5) . . . 1_655 ?
N7 N12A C5A N10 175.9(3) . . . . ?
K1 N12A C5A N10 35.7(3) 1_655 . . . ?
N7 N12A C5A N8A 0.39(19) . . . . ?
K1 N12A C5A N8A -139.8(2) 1_655 . . . ?
N7 N12A C5A K1 140.22(12) . . . 1_655 ?
C7 N10 C5A N12A -174.6(3) . . . . ?
K1 N10 C5A N12A 55.2(4) 3_655 . . . ?
K1 N10 C5A N12A -33.8(3) 1_655 . . . ?
C7 N10 C5A N8A 1.2(3) . . . . ?
K1 N10 C5A N8A -129.1(3) 3_655 . . . ?
K1 N10 C5A N8A 141.9(2) 1_655 . . . ?
C7 N10 C5A K1 -140.8(2) . . . 1_655 ?
K1 N10 C5A K1 89.0(2) 3_655 . . 1_655 ?
N12A C5A N8A C6A -0.5(3) . . . . ?
N10 C5A N8A C6A -177.6(3) . . . . ?
K1 C5A N8A C6A -86.9(8) 1_655 . . . ?
N12A C5A N8A N9 176.3(2) . . . . ?
N10 C5A N8A N9 -0.8(3) . . . . ?
K1 C5A N8A N9 89.9(8) 1_655 . . . ?
C7 N9 N8A C6A 176.0(4) . . . . ?
K2 N9 N8A C6A -50.8(5) 4_765 . . . ?
C7 N9 N8A C5A 0.0(3) . . . . ?
K2 N9 N8A C5A 133.2(3) 4_765 . . . ?
C5A N8A C6A O7A -177.8(4) . . . . ?
N9 N8A C6A O7A 6.1(7) . . . . ?
C5A N8A C6A N7 0.4(3) . . . . ?
N9 N8A C6A N7 -175.8(3) . . . . ?
C2 N7 C6A O7A 2.7(5) . . . . ?
N12A N7 C6A O7A 178.2(3) . . . . ?
C2 N7 C6A N8A -175.7(2) . . . . ?
N12A N7 C6A N8A -0.1(3) . . . . ?
N8A C6A O7A K2 162.1(3) . . . 1_655 ?
N7 C6A O7A K2 -15.7(6) . . . 1_655 ?
C2 N7 N12B C5B -175.9(3) . . . . ?
C6B N7 N12B C5B -0.2(5) . . . . ?
N7 N12B C5B N8B 0.2(6) . . . . ?
N7 N12B C5B N9 -173.3(9) . . . . ?
C7 N9 C5B N12B 173.7(9) . . . . ?
K2 N9 C5B N12B -47.9(11) 4_765 . . . ?
C7 N9 C5B N8B -0.3(4) . . . . ?
K2 N9 C5B N8B 138.1(4) 4_765 . . . ?
N12B C5B N8B C6B -0.2(7) . . . . ?
N9 C5B N8B C6B 176.5(4) . . . . ?
N12B C5B N8B N10 -176.8(4) . . . . ?
N9 C5B N8B N10 -0.2(6) . . . . ?
C7 N10 N8B C6B -175.7(5) . . . . ?
K1 N10 N8B C6B 62.9(8) 3_655 . . . ?
K1 N10 N8B C6B -34.1(4) 1_655 . . . ?
C7 N10 N8B C5B 0.6(5) . . . . ?
K1 N10 N8B C5B -120.8(7) 3_655 . . . ?
K1 N10 N8B C5B 142.2(5) 1_655 . . . ?
C5B N8B C6B O7B 179.5(6) . . . . ?
N10 N8B C6B O7B -3.7(9) . . . . ?
C5B N8B C6B N7 0.1(5) . . . . ?
N10 N8B C6B N7 176.9(4) . . . . ?
C5B N8B C6B K1 -140.8(4) . . . 1_655 ?
N10 N8B C6B K1 36.0(5) . . . 1_655 ?
C2 N7 C6B O7B -4.3(7) . . . . ?
N12B N7 C6B O7B -179.4(5) . . . . ?
C2 N7 C6B N8B 175.2(3) . . . . ?
N12B N7 C6B N8B 0.1(5) . . . . ?
C2 N7 C6B K1 -72.3(10) . . . 1_655 ?
N12B N7 C6B K1 112.7(10) . . . 1_655 ?
N8B C6B O7B K1 56.4(7) . . . 1_655 ?
N7 C6B O7B K1 -124.3(5) . . . 1_655 ?
C5A N10 C7 N9 -1.4(4) . . . . ?
N8B N10 C7 N9 -0.9(4) . . . . ?
K1 N10 C7 N9 136.3(2) 3_655 . . . ?
K1 N10 C7 N9 -88.3(4) 1_655 . . . ?
C5A N10 C7 N11 177.4(2) . . . . ?
N8B N10 C7 N11 177.9(3) . . . . ?
K1 N10 C7 N11 -44.9(3) 3_655 . . . ?
K1 N10 C7 N11 90.5(3) 1_655 . . . ?
N8A N9 C7 N10 0.9(3) . . . . ?
C5B N9 C7 N10 0.9(4) . . . . ?
K2 N9 C7 N10 -137.1(2) 4_765 . . . ?
N8A N9 C7 N11 -177.9(2) . . . . ?
C5B N9 C7 N11 -178.0(3) . . . . ?
K2 N9 C7 N11 44.0(3) 4_765 . . . ?
O10 N11 C7 N10 -10.2(4) . . . . ?
O9 N11 C7 N10 170.8(3) . . . . ?
O10 N11 C7 N9 168.6(3) . . . . ?
O9 N11 C7 N9 -10.4(4) . . . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.061

