# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ftdo-btf-298
_database_code_depnum_ccdc_archive 'CCDC 1939113'
loop_
_audit_author_name
_audit_author_address
'Ivan V. Fedyanin'
;Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 O6, 3(C2 N6 O3)'
_chemical_formula_sum            'C12 N24 O15'
_chemical_formula_weight         720.36

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.633(15)
_cell_length_b                   12.456(9)
_cell_length_c                   19.740(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.300(15)
_cell_angle_gamma                90
_cell_volume                     5131(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5793
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.16

_exptl_crystal_description       needle
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32764
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7494
_reflns_number_gt                4227
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0400P)²+1.8000P] 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         7494
_refine_ls_number_parameters     550
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.005
_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 0.42876(6) 0.25685(9) 0.65717(7) 0.0580(3) Uani 1 1 d . . . . .
O2 O 0.51778(6) 0.36729(11) 0.67603(8) 0.0666(4) Uani 1 1 d . . . . .
O3 O 0.43864(6) 0.71417(9) 0.65111(7) 0.0589(3) Uani 1 1 d . . . . .
O4 O 0.33651(7) 0.78747(9) 0.62458(8) 0.0685(4) Uani 1 1 d . . . . .
O5 O 0.19598(5) 0.50075(9) 0.60916(6) 0.0461(3) Uani 1 1 d . . . . .
O6 O 0.20884(6) 0.31720(9) 0.61506(7) 0.0592(3) Uani 1 1 d . . . . .
N1 N 0.36313(7) 0.27163(11) 0.64386(8) 0.0506(4) Uani 1 1 d . . . . .
N2 N 0.45949(7) 0.36262(11) 0.66366(7) 0.0484(3) Uani 1 1 d . . . . .
N3 N 0.46366(7) 0.61207(11) 0.66038(8) 0.0526(4) Uani 1 1 d . . . . .
N4 N 0.36797(7) 0.70614(10) 0.63604(7) 0.0479(3) Uani 1 1 d . . . . .
N5 N 0.23652(6) 0.58763(10) 0.61498(7) 0.0435(3) Uani 1 1 d . . . . .
N6 N 0.23556(6) 0.40308(10) 0.61929(7) 0.0412(3) Uani 1 1 d . . . . .
C1 C 0.35406(7) 0.37520(11) 0.64265(8) 0.0378(3) Uani 1 1 d . . . . .
C2 C 0.41231(7) 0.43284(12) 0.65447(8) 0.0382(3) Uani 1 1 d . . . . .
C3 C 0.41435(7) 0.54789(12) 0.65265(8) 0.0383(3) Uani 1 1 d . . . . .
C4 C 0.35525(7) 0.60325(11) 0.63814(8) 0.0366(3) Uani 1 1 d . . . . .
C5 C 0.29460(7) 0.54893(11) 0.62750(7) 0.0350(3) Uani 1 1 d . . . . .
C6 C 0.29556(7) 0.43578(11) 0.63053(7) 0.0352(3) Uani 1 1 d . . . . .
O1A O 0.20954(8) 0.47055(13) 0.26029(7) 0.0855(5) Uani 1 1 d . . . . .
O2A O 0.30219(8) 0.37520(13) 0.47670(8) 0.0818(5) Uani 1 1 d . . . . .
O3A O 0.06076(8) 0.52140(13) 0.35232(12) 0.0905(5) Uani 1 1 d . . . . .
N1A N 0.20644(8) 0.45579(12) 0.32078(8) 0.0546(4) Uani 1 1 d . . . . .
N2A N 0.25695(7) 0.41920(12) 0.36770(8) 0.0532(4) Uani 1 1 d . . . . .
N3A N 0.25122(8) 0.40772(12) 0.43765(8) 0.0559(4) Uani 1 1 d . . . . .
N4A N 0.20256(9) 0.42822(13) 0.46207(8) 0.0635(4) Uani 1 1 d . . . . .
N5A N 0.09492(10) 0.49135(15) 0.41940(12) 0.0825(6) Uani 1 1 d . . . . .
N6A N 0.09551(10) 0.51330(13) 0.30360(11) 0.0758(5) Uani 1 1 d . . . . .
C1A C 0.15055(9) 0.47849(13) 0.34140(10) 0.0510(4) Uani 1 1 d . . . . .
C2A C 0.15153(9) 0.46456(14) 0.41119(11) 0.0543(5) Uani 1 1 d . . . . .
O1B O 0.36908(12) 0.4760(3) 0.29116(11) 0.0726(7) Uani 0.864(3) 1 d D . P A 1
O2B O 0.44007(11) 0.4886(2) 0.51953(9) 0.0713(6) Uani 0.864(3) 1 d D . P A 1
O3B O 0.41547(15) 0.15919(18) 0.3342(2) 0.0881(8) Uani 0.864(3) 1 d D . P A 1
N1B N 0.39195(13) 0.4294(2) 0.34762(14) 0.0494(6) Uani 0.864(3) 1 d D . P A 1
N2B N 0.4063(4) 0.4860(3) 0.4056(2) 0.0554(15) Uani 0.864(3) 1 d D . P A 1
N3B N 0.43143(14) 0.4275(2) 0.46941(17) 0.0535(6) Uani 0.864(3) 1 d D . P A 1
N4B N 0.44552(9) 0.32679(16) 0.47865(11) 0.0603(6) Uani 0.864(3) 1 d D . P A 1
N5B N 0.43908(14) 0.1701(2) 0.4062(2) 0.0816(9) Uani 0.864(3) 1 d D . P A 1
N6B N 0.39362(10) 0.2518(2) 0.30024(11) 0.0758(7) Uani 0.864(3) 1 d D . P A 1
C1B C 0.40341(12) 0.3197(3) 0.35093(14) 0.0499(6) Uani 0.864(3) 1 d D . P A 1
C2B C 0.43002(12) 0.2727(2) 0.41518(14) 0.0538(7) Uani 0.864(3) 1 d D . P A 1
O1X O 0.4342(12) 0.4419(16) 0.5119(10) 0.107(9) Uiso 0.136(3) 1 d D . P A 2
O2X O 0.3629(9) 0.5133(11) 0.2828(9) 0.056(4) Uiso 0.136(3) 1 d D . P A 2
O3X O 0.4355(12) 0.1486(14) 0.4300(10) 0.101(8) Uiso 0.136(3) 1 d D . P A 2
N1X N 0.4206(13) 0.4130(14) 0.4490(9) 0.084(10) Uiso 0.136(3) 1 d D . P A 2
N2X N 0.400(2) 0.4823(16) 0.3981(10) 0.031(5) Uiso 0.136(3) 1 d D . P A 2
N3X N 0.3840(9) 0.4467(10) 0.3268(8) 0.032(4) Uiso 0.136(3) 1 d D . P A 2
N4X N 0.3861(6) 0.3472(8) 0.3052(6) 0.051(3) Uiso 0.136(3) 1 d D . P A 2
N5X N 0.420(2) 0.1745(16) 0.3602(11) 0.119(17) Uiso 0.136(3) 1 d D . P A 2
N6X N 0.4438(8) 0.2294(13) 0.4736(8) 0.097(6) Uiso 0.136(3) 1 d D . P A 2
C1X C 0.4282(9) 0.3070(10) 0.4317(8) 0.040(4) Uiso 0.136(3) 1 d D . P A 2
C2X C 0.4095(10) 0.2800(12) 0.3623(8) 0.047(6) Uiso 0.136(3) 1 d D . P A 2
O1C O 0.29160(17) 0.2953(2) 0.76318(12) 0.0869(8) Uani 0.866(4) 1 d D . P B 1
O2C O 0.30042(16) 0.3781(2) 0.98016(13) 0.0867(8) Uani 0.866(4) 1 d D . P B 1
O3C O 0.44700(12) 0.1186(2) 0.8659(3) 0.1017(9) Uani 0.866(4) 1 d D . P B 1
N1C N 0.3191(3) 0.2888(5) 0.8273(2) 0.0631(13) Uani 0.866(4) 1 d D . P B 1
N2C N 0.2956(3) 0.3419(4) 0.8712(2) 0.0507(15) Uani 0.866(4) 1 d D . P B 1
N3C N 0.3269(2) 0.3248(3) 0.94388(15) 0.0576(11) Uani 0.866(4) 1 d D . P B 1
N4C N 0.37590(11) 0.26583(17) 0.97332(12) 0.0698(7) Uani 0.866(4) 1 d D . P B 1
N5C N 0.44780(14) 0.1468(3) 0.9328(3) 0.0964(10) Uani 0.866(4) 1 d D . P B 1
N6C N 0.40031(12) 0.16452(18) 0.81485(14) 0.0818(8) Uani 0.866(4) 1 d D . P B 1
C1C C 0.37170(13) 0.22243(19) 0.85186(17) 0.0508(6) Uani 0.866(4) 1 d D . P B 1
C2C C 0.39823(12) 0.2138(2) 0.92313(16) 0.0593(7) Uani 0.866(4) 1 d D . P B 1
O1Y O 0.3181(14) 0.345(2) 0.9918(12) 0.130(12) Uiso 0.134(4) 1 d D . P B 2
O2Y O 0.2773(10) 0.3279(15) 0.7650(9) 0.078(6) Uiso 0.134(4) 1 d D . P B 2
O3Y O 0.4528(9) 0.1364(16) 0.9672(9) 0.085(6) Uiso 0.134(4) 1 d D . P B 2
N1Y N 0.3323(18) 0.313(3) 0.9384(13) 0.099(15) Uiso 0.134(4) 1 d D . P B 2
N2Y N 0.298(2) 0.345(4) 0.8771(12) 0.081(17) Uiso 0.134(4) 1 d D . P B 2
N3Y N 0.3112(12) 0.289(2) 0.8190(10) 0.023(4) Uiso 0.134(4) 1 d D . P B 2
N4Y N 0.3577(7) 0.2283(13) 0.8108(8) 0.077(6) Uiso 0.134(4) 1 d D . P B 2
N5Y N 0.4419(18) 0.132(3) 0.8976(11) 0.15(3) Uiso 0.134(4) 1 d D . P B 2
N6Y N 0.4190(8) 0.2021(14) 0.9928(7) 0.100(6) Uiso 0.134(4) 1 d D . P B 2
C1Y C 0.3814(8) 0.2415(14) 0.9388(8) 0.045(5) Uiso 0.134(4) 1 d D . P B 2
C2Y C 0.3935(9) 0.2040(15) 0.8786(8) 0.052(5) Uiso 0.134(4) 1 d D . P B 2


_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 N1 1.386(2) . ?
O1 N2 1.466(2) . ?
O2 N2 1.221(2) . ?
O3 N3 1.375(2) . ?
O3 N4 1.482(2) . ?
O4 N4 1.2081(18) . ?
O5 N5 1.3786(18) . ?
O5 N6 1.4707(18) . ?
O6 N6 1.2083(17) . ?
N1 C1 1.304(2) . ?
N2 C2 1.320(2) . ?
N3 C3 1.309(2) . ?
N4 C4 1.314(2) . ?
N5 C5 1.307(2) . ?
N6 C6 1.322(2) . ?
C1 C2 1.415(2) . ?
C1 C6 1.438(2) . ?
C2 C3 1.435(2) . ?
C3 C4 1.414(2) . ?
C4 C5 1.442(2) . ?
C5 C6 1.411(2) . ?
O1A N1A 1.227(2) . ?
O2A N3A 1.235(2) . ?
O3A N6A 1.372(3) . ?
O3A N5A 1.387(3) . ?
N1A N2A 1.314(2) . ?
N1A C1A 1.403(3) . ?
N2A N3A 1.426(2) . ?
N3A N4A 1.294(2) . ?
N4A C2A 1.359(3) . ?
N5A C2A 1.320(3) . ?
N6A C1A 1.301(3) . ?
C1A C2A 1.383(3) . ?
O1B N1B 1.238(3) . ?
O2B N3B 1.223(4) . ?
O3B N6B 1.355(3) . ?
O3B N5B 1.385(5) . ?
N1B N2B 1.310(4) . ?
N1B C1B 1.388(4) . ?
N2B N3B 1.433(5) . ?
N3B N4B 1.292(3) . ?
N4B C2B 1.383(3) . ?
N5B C2B 1.313(4) . ?
N6B C1B 1.284(3) . ?
C1B C2B 1.377(4) . ?
O1X N1X 1.249(17) . ?
O2X N3X 1.200(14) . ?
O3X N6X 1.306(16) . ?
O3X N5X 1.368(17) . ?
N1X N2X 1.311(18) . ?
N1X C1X 1.384(15) . ?
N2X N3X 1.427(18) . ?
N3X N4X 1.316(14) . ?
N4X C2X 1.388(13) . ?
N5X C2X 1.336(17) . ?
N6X C1X 1.259(16) . ?
C1X C2X 1.364(15) . ?
O1C N1C 1.251(4) . ?
O2C N3C 1.224(4) . ?
O3C N6C 1.351(4) . ?
O3C N5C 1.363(8) . ?
N1C N2C 1.297(4) . ?
N1C C1C 1.386(5) . ?
N2C N3C 1.430(4) . ?
N3C N4C 1.295(4) . ?
N4C C2C 1.374(4) . ?
N5C C2C 1.332(4) . ?
N6C C1C 1.295(3) . ?
C1C C2C 1.376(4) . ?
O1Y N1Y 1.237(18) . ?
O2Y N3Y 1.223(18) . ?
O3Y N6Y 1.286(16) . ?
O3Y N5Y 1.332(19) . ?
N1Y N2Y 1.301(19) . ?
N1Y C1Y 1.384(17) . ?
N2Y N3Y 1.431(19) . ?
N3Y N4Y 1.304(17) . ?
N4Y C2Y 1.392(14) . ?
N5Y C2Y 1.350(17) . ?
N6Y C1Y 1.257(16) . ?
C1Y C2Y 1.366(15) . ?

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
N1 O1 N2 108.39(11) . . ?
N3 O3 N4 108.25(11) . . ?
N5 O5 N6 107.66(12) . . ?
C1 N1 O1 106.05(13) . . ?
O2 N2 C2 135.75(15) . . ?
O2 N2 O1 118.75(13) . . ?
C2 N2 O1 105.49(14) . . ?
C3 N3 O3 105.62(14) . . ?
O4 N4 C4 135.37(16) . . ?
O4 N4 O3 118.78(13) . . ?
C4 N4 O3 105.85(12) . . ?
C5 N5 O5 106.55(13) . . ?
O6 N6 C6 135.63(14) . . ?
O6 N6 O5 118.18(13) . . ?
C6 N6 O5 106.18(12) . . ?
N1 C1 C2 112.06(14) . . ?
N1 C1 C6 130.06(14) . . ?
C2 C1 C6 117.87(14) . . ?
N2 C2 C1 108.01(15) . . ?
N2 C2 C3 129.62(15) . . ?
C1 C2 C3 122.32(14) . . ?
N3 C3 C4 113.02(15) . . ?
N3 C3 C2 129.54(15) . . ?
C4 C3 C2 117.40(13) . . ?
N4 C4 C3 107.25(14) . . ?
N4 C4 C5 130.05(14) . . ?
C3 C4 C5 122.70(14) . . ?
N5 C5 C6 112.29(13) . . ?
N5 C5 C4 130.32(14) . . ?
C6 C5 C4 117.40(13) . . ?
N6 C6 C5 107.33(13) . . ?
N6 C6 C1 130.40(14) . . ?
C5 C6 C1 122.26(13) . . ?
N6A O3A N5A 113.40(17) . . ?
O1A N1A N2A 119.30(17) . . ?
O1A N1A C1A 121.65(18) . . ?
N2A N1A C1A 119.05(16) . . ?
N1A N2A N3A 116.69(15) . . ?
O2A N3A N4A 120.83(17) . . ?
O2A N3A N2A 110.24(16) . . ?
N4A N3A N2A 128.92(16) . . ?
N3A N4A C2A 111.88(17) . . ?
C2A N5A O3A 103.22(19) . . ?
C1A N6A O3A 102.14(19) . . ?
N6A C1A C2A 112.59(19) . . ?
N6A C1A N1A 129.0(2) . . ?
C2A C1A N1A 118.42(17) . . ?
N5A C2A N4A 126.3(2) . . ?
N5A C2A C1A 108.7(2) . . ?
N4A C2A C1A 125.02(18) . . ?
N6B O3B N5B 114.2(2) . . ?
O1B N1B N2B 118.6(3) . . ?
O1B N1B C1B 121.9(3) . . ?
N2B N1B C1B 119.4(3) . . ?
N1B N2B N3B 116.2(3) . . ?
O2B N3B N4B 120.7(3) . . ?
O2B N3B N2B 109.6(3) . . ?
N4B N3B N2B 129.7(3) . . ?
N3B N4B C2B 110.7(2) . . ?
C2B N5B O3B 101.9(3) . . ?
C1B N6B O3B 102.2(3) . . ?
N6B C1B C2B 112.4(3) . . ?
N6B C1B N1B 128.4(3) . . ?
C2B C1B N1B 119.2(2) . . ?
N5B C2B C1B 109.3(3) . . ?
N5B C2B N4B 126.0(3) . . ?
C1B C2B N4B 124.8(3) . . ?
N6X O3X N5X 115.9(16) . . ?
O1X N1X N2X 121.1(18) . . ?
O1X N1X C1X 120.5(17) . . ?
N2X N1X C1X 118.4(15) . . ?
N1X N2X N3X 119.8(16) . . ?
O2X N3X N4X 117.1(14) . . ?
O2X N3X N2X 116.4(14) . . ?
N4X N3X N2X 126.3(13) . . ?
N3X N4X C2X 110.0(12) . . ?
C2X N5X O3X 101.5(16) . . ?
C1X N6X O3X 101.1(13) . . ?
N6X C1X C2X 115.3(12) . . ?
N6X C1X N1X 126.7(15) . . ?
C2X C1X N1X 117.5(13) . . ?
N5X C2X C1X 105.4(13) . . ?
N5X C2X N4X 126.7(16) . . ?
C1X C2X N4X 127.9(13) . . ?
N6C O3C N5C 115.4(2) . . ?
O1C N1C N2C 118.6(4) . . ?
O1C N1C C1C 121.3(4) . . ?
N2C N1C C1C 120.0(4) . . ?
N1C N2C N3C 115.5(3) . . ?
O2C N3C N4C 119.9(3) . . ?
O2C N3C N2C 109.6(3) . . ?
N4C N3C N2C 130.4(3) . . ?
N3C N4C C2C 110.3(3) . . ?
C2C N5C O3C 102.6(4) . . ?
C1C N6C O3C 100.9(3) . . ?
N6C C1C C2C 113.6(3) . . ?
N6C C1C N1C 127.2(4) . . ?
C2C C1C N1C 119.1(3) . . ?
N5C C2C N4C 127.9(4) . . ?
N5C C2C C1C 107.4(4) . . ?
N4C C2C C1C 124.7(2) . . ?
N6Y O3Y N5Y 117.7(16) . . ?
O1Y N1Y N2Y 119(2) . . ?
O1Y N1Y C1Y 124(2) . . ?
N2Y N1Y C1Y 116.6(18) . . ?
N1Y N2Y N3Y 114.4(19) . . ?
O2Y N3Y N4Y 115.2(16) . . ?
O2Y N3Y N2Y 108.0(16) . . ?
N4Y N3Y N2Y 134.6(19) . . ?
N3Y N4Y C2Y 105.0(14) . . ?
O3Y N5Y C2Y 100.1(16) . . ?
C1Y N6Y O3Y 102.9(14) . . ?
N6Y C1Y C2Y 112.0(13) . . ?
N6Y C1Y N1Y 125.5(17) . . ?
C2Y C1Y N1Y 122.5(15) . . ?
N5Y C2Y C1Y 107.3(13) . . ?
N5Y C2Y N4Y 127.2(16) . . ?
C1Y C2Y N4Y 125.2(14) . . ?

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
N2 O1 N1 C1 -0.35(16) . . . . ?
N1 O1 N2 O2 179.47(14) . . . . ?
N1 O1 N2 C2 0.22(16) . . . . ?
N4 O3 N3 C3 -0.53(17) . . . . ?
N3 O3 N4 O4 -178.35(14) . . . . ?
N3 O3 N4 C4 0.90(16) . . . . ?
N6 O5 N5 C5 -0.19(15) . . . . ?
N5 O5 N6 O6 -178.84(13) . . . . ?
N5 O5 N6 C6 0.26(15) . . . . ?
O1 N1 C1 C2 0.37(18) . . . . ?
O1 N1 C1 C6 179.44(15) . . . . ?
O2 N2 C2 C1 -179.06(18) . . . . ?
O1 N2 C2 C1 0.00(16) . . . . ?
O2 N2 C2 C3 3.6(3) . . . . ?
O1 N2 C2 C3 -177.33(15) . . . . ?
N1 C1 C2 N2 -0.24(19) . . . . ?
C6 C1 C2 N2 -179.44(13) . . . . ?
N1 C1 C2 C3 177.33(14) . . . . ?
C6 C1 C2 C3 -1.9(2) . . . . ?
O3 N3 C3 C4 -0.01(18) . . . . ?
O3 N3 C3 C2 177.63(15) . . . . ?
N2 C2 C3 N3 -0.8(3) . . . . ?
C1 C2 C3 N3 -177.79(16) . . . . ?
N2 C2 C3 C4 176.76(15) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
O4 N4 C4 C3 178.19(18) . . . . ?
O3 N4 C4 C3 -0.86(16) . . . . ?
O4 N4 C4 C5 -1.0(3) . . . . ?
O3 N4 C4 C5 179.95(14) . . . . ?
N3 C3 C4 N4 0.60(18) . . . . ?
C2 C3 C4 N4 -177.35(13) . . . . ?
N3 C3 C4 C5 179.86(14) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
O5 N5 C5 C6 0.06(16) . . . . ?
O5 N5 C5 C4 179.99(14) . . . . ?
N4 C4 C5 N5 -2.2(3) . . . . ?
C3 C4 C5 N5 178.71(15) . . . . ?
N4 C4 C5 C6 177.72(15) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
O6 N6 C6 C5 178.65(17) . . . . ?
O5 N6 C6 C5 -0.22(15) . . . . ?
O6 N6 C6 C1 -0.2(3) . . . . ?
O5 N6 C6 C1 -179.02(14) . . . . ?
N5 C5 C6 N6 0.11(17) . . . . ?
C4 C5 C6 N6 -179.83(12) . . . . ?
N5 C5 C6 C1 179.03(13) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
N1 C1 C6 N6 2.1(3) . . . . ?
C2 C1 C6 N6 -178.89(15) . . . . ?
N1 C1 C6 C5 -176.57(16) . . . . ?
C2 C1 C6 C5 2.5(2) . . . . ?
O1A N1A N2A N3A 177.60(14) . . . . ?
C1A N1A N2A N3A -1.5(2) . . . . ?
N1A N2A N3A O2A -178.45(15) . . . . ?
N1A N2A N3A N4A 0.2(2) . . . . ?
O2A N3A N4A C2A 179.05(16) . . . . ?
N2A N3A N4A C2A 0.5(3) . . . . ?
N6A O3A N5A C2A 0.0(2) . . . . ?
N5A O3A N6A C1A 0.0(2) . . . . ?
O3A N6A C1A C2A 0.04(19) . . . . ?
O3A N6A C1A N1A -179.15(17) . . . . ?
O1A N1A C1A N6A 2.1(3) . . . . ?
N2A N1A C1A N6A -178.82(17) . . . . ?
O1A N1A C1A C2A -177.04(15) . . . . ?
N2A N1A C1A C2A 2.0(2) . . . . ?
O3A N5A C2A N4A -179.41(17) . . . . ?
O3A N5A C2A C1A 0.0(2) . . . . ?
N3A N4A C2A N5A 179.39(18) . . . . ?
N3A N4A C2A C1A 0.1(3) . . . . ?
N6A C1A C2A N5A 0.0(2) . . . . ?
N1A C1A C2A N5A 179.26(15) . . . . ?
N6A C1A C2A N4A 179.38(17) . . . . ?
N1A C1A C2A N4A -1.3(3) . . . . ?
O1B N1B N2B N3B 178.9(4) . . . . ?
C1B N1B N2B N3B -1.9(9) . . . . ?
N1B N2B N3B O2B -177.0(5) . . . . ?
N1B N2B N3B N4B 4.1(10) . . . . ?
O2B N3B N4B C2B 178.2(2) . . . . ?
N2B N3B N4B C2B -3.0(6) . . . . ?
N6B O3B N5B C2B 0.8(3) . . . . ?
N5B O3B N6B C1B -0.2(3) . . . . ?
O3B N6B C1B C2B -0.5(3) . . . . ?
O3B N6B C1B N1B 178.0(3) . . . . ?
O1B N1B C1B N6B 0.5(4) . . . . ?
N2B N1B C1B N6B -178.8(5) . . . . ?
O1B N1B C1B C2B 178.8(3) . . . . ?
N2B N1B C1B C2B -0.4(6) . . . . ?
O3B N5B C2B C1B -1.1(3) . . . . ?
O3B N5B C2B N4B 180.0(2) . . . . ?
N6B C1B C2B N5B 1.1(3) . . . . ?
N1B C1B C2B N5B -177.5(3) . . . . ?
N6B C1B C2B N4B -180.0(2) . . . . ?
N1B C1B C2B N4B 1.4(4) . . . . ?
N3B N4B C2B N5B 179.0(3) . . . . ?
N3B N4B C2B C1B 0.2(3) . . . . ?
O1X N1X N2X N3X -179(3) . . . . ?
C1X N1X N2X N3X 2(5) . . . . ?
N1X N2X N3X O2X 177(3) . . . . ?
N1X N2X N3X N4X 2(6) . . . . ?
O2X N3X N4X C2X -178(2) . . . . ?
N2X N3X N4X C2X -3(3) . . . . ?
N6X O3X N5X C2X -9(4) . . . . ?
N5X O3X N6X C1X 6(3) . . . . ?
O3X N6X C1X C2X 0(2) . . . . ?
O3X N6X C1X N1X 172(2) . . . . ?
O1X N1X C1X N6X 5(4) . . . . ?
N2X N1X C1X N6X -176(3) . . . . ?
O1X N1X C1X C2X 177(3) . . . . ?
N2X N1X C1X C2X -4(4) . . . . ?
O3X N5X C2X C1X 8(4) . . . . ?
O3X N5X C2X N4X -173(2) . . . . ?
N6X C1X C2X N5X -6(3) . . . . ?
N1X C1X C2X N5X -178(3) . . . . ?
N6X C1X C2X N4X 175.7(19) . . . . ?
N1X C1X C2X N4X 3(3) . . . . ?
N3X N4X C2X N5X -178(3) . . . . ?
N3X N4X C2X C1X 0(3) . . . . ?
O1C N1C N2C N3C 175.8(6) . . . . ?
C1C N1C N2C N3C -1.0(9) . . . . ?
N1C N2C N3C O2C -179.5(5) . . . . ?
N1C N2C N3C N4C 1.3(10) . . . . ?
O2C N3C N4C C2C -179.6(4) . . . . ?
N2C N3C N4C C2C -0.5(7) . . . . ?
N6C O3C N5C C2C 0.6(3) . . . . ?
N5C O3C N6C C1C -0.1(3) . . . . ?
O3C N6C C1C C2C -0.4(3) . . . . ?
O3C N6C C1C N1C 179.9(4) . . . . ?
O1C N1C C1C N6C 3.1(8) . . . . ?
N2C N1C C1C N6C 179.9(5) . . . . ?
O1C N1C C1C C2C -176.6(4) . . . . ?
N2C N1C C1C C2C 0.1(8) . . . . ?
O3C N5C C2C N4C 179.0(2) . . . . ?
O3C N5C C2C C1C -0.8(3) . . . . ?
N3C N4C C2C N5C 179.7(4) . . . . ?
N3C N4C C2C C1C -0.6(4) . . . . ?
N6C C1C C2C N5C 0.8(3) . . . . ?
N1C C1C C2C N5C -179.5(4) . . . . ?
N6C C1C C2C N4C -178.9(2) . . . . ?
N1C C1C C2C N4C 0.8(5) . . . . ?
O1Y N1Y N2Y N3Y -169(4) . . . . ?
C1Y N1Y N2Y N3Y 9(8) . . . . ?
N1Y N2Y N3Y O2Y -179(5) . . . . ?
N1Y N2Y N3Y N4Y -17(8) . . . . ?
O2Y N3Y N4Y C2Y 173(3) . . . . ?
N2Y N3Y N4Y C2Y 13(5) . . . . ?
N6Y O3Y N5Y C2Y -2(5) . . . . ?
N5Y O3Y N6Y C1Y 3(4) . . . . ?
O3Y N6Y C1Y C2Y -3(2) . . . . ?
O3Y N6Y C1Y N1Y 176(3) . . . . ?
O1Y N1Y C1Y N6Y -2(7) . . . . ?
N2Y N1Y C1Y N6Y 180(4) . . . . ?
O1Y N1Y C1Y C2Y 176(4) . . . . ?
N2Y N1Y C1Y C2Y -1(7) . . . . ?
O3Y N5Y C2Y C1Y 0(4) . . . . ?
O3Y N5Y C2Y N4Y -174(2) . . . . ?
N6Y C1Y C2Y N5Y 2(4) . . . . ?
N1Y C1Y C2Y N5Y -177(4) . . . . ?
N6Y C1Y C2Y N4Y 176(2) . . . . ?
N1Y C1Y C2Y N4Y -3(4) . . . . ?
N3Y N4Y C2Y N5Y 171(4) . . . . ?
N3Y N4Y C2Y C1Y -2(3) . . . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_ftdo-btf
_database_code_depnum_ccdc_archive 'CCDC 1939114'
loop_
_audit_author_name
_audit_author_address
'Ivan V. Fedyanin'
;Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;

_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru

_audit_creation_method           'Modified SHELXL output'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 O6, 3(C2 N6 O3)'
_chemical_formula_sum            'C12 N24 O15'
_chemical_formula_weight         720.36

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.326(3)
_cell_length_b                   12.351(2)
_cell_length_c                   19.529(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.919(3)
_cell_angle_gamma                90
_cell_volume                     4946.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.55

_exptl_crystal_description       needle
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ο scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32540
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7232
_reflns_number_gt                5871
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0400P)²+4.0000P] 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         7232
_refine_ls_number_parameters     550
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.048
_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 0.42847(5) 0.25086(7) 0.65795(5) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.51874(4) 0.36155(8) 0.67717(6) 0.0267(2) Uani 1 1 d . . . . .
O3 O 0.43966(5) 0.71286(7) 0.65049(5) 0.0249(2) Uani 1 1 d . . . . .
O4 O 0.33635(5) 0.78760(7) 0.62010(6) 0.0280(2) Uani 1 1 d . . . . .
O5 O 0.19323(4) 0.49946(7) 0.60687(5) 0.01903(18) Uani 1 1 d . . . . .
O6 O 0.20557(5) 0.31399(7) 0.61340(5) 0.0251(2) Uani 1 1 d . . . . .
N1 N 0.36201(5) 0.26605(9) 0.64420(6) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.45971(5) 0.35724(9) 0.66468(6) 0.0199(2) Uani 1 1 d . . . . .
N3 N 0.46491(5) 0.60948(9) 0.66146(6) 0.0229(2) Uani 1 1 d . . . . .
N4 N 0.36813(5) 0.70556(8) 0.63376(6) 0.0198(2) Uani 1 1 d . . . . .
N5 N 0.23435(5) 0.58714(8) 0.61253(6) 0.0180(2) Uani 1 1 d . . . . .
N6 N 0.23283(5) 0.40041(8) 0.61800(6) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.35294(6) 0.37094(9) 0.64308(6) 0.0162(2) Uani 1 1 d . . . . .
C2 C 0.41233(6) 0.42882(10) 0.65540(6) 0.0165(2) Uani 1 1 d . . . . .
C3 C 0.41471(6) 0.54502(10) 0.65343(6) 0.0169(2) Uani 1 1 d . . . . .
C4 C 0.35492(6) 0.60149(9) 0.63722(6) 0.0160(2) Uani 1 1 d . . . . .
C5 C 0.29343(6) 0.54734(9) 0.62615(6) 0.0153(2) Uani 1 1 d . . . . .
C6 C 0.29392(6) 0.43289(9) 0.63007(6) 0.0156(2) Uani 1 1 d . . . . .
O1A O 0.20911(6) 0.47721(9) 0.25800(5) 0.0322(2) Uani 1 1 d . . . . .
O2A O 0.30441(5) 0.37506(9) 0.47747(6) 0.0312(2) Uani 1 1 d . . . . .
O3A O 0.05956(5) 0.52705(9) 0.35247(6) 0.0340(2) Uani 1 1 d . . . . .
N1A N 0.20647(5) 0.46053(9) 0.31918(6) 0.0210(2) Uani 1 1 d . . . . .
N2A N 0.25792(5) 0.42177(9) 0.36674(6) 0.0212(2) Uani 1 1 d . . . . .
N3A N 0.25286(6) 0.40890(9) 0.43792(6) 0.0218(2) Uani 1 1 d . . . . .
N4A N 0.20365(6) 0.42940(10) 0.46299(6) 0.0243(2) Uani 1 1 d . . . . .
N5A N 0.09487(6) 0.49516(10) 0.42057(7) 0.0303(3) Uani 1 1 d . . . . .
N6A N 0.09409(6) 0.51954(10) 0.30263(7) 0.0296(3) Uani 1 1 d . . . . .
C1A C 0.15004(6) 0.48295(10) 0.34049(7) 0.0203(2) Uani 1 1 d . . . . .
C2A C 0.15157(6) 0.46736(10) 0.41166(7) 0.0211(2) Uani 1 1 d . . . . .
O1B O 0.36720(6) 0.48314(16) 0.28973(7) 0.0262(3) Uani 0.860(2) 1 d D . P A 1
O2B O 0.44168(7) 0.49037(14) 0.52276(7) 0.0262(3) Uani 0.860(2) 1 d D . P A 1
O3B O 0.41510(7) 0.16048(11) 0.33106(9) 0.0331(3) Uani 0.860(2) 1 d D . P A 1
N1B N 0.39106(7) 0.43513(13) 0.34670(10) 0.0185(3) Uani 0.860(2) 1 d D . P A 1
N2B N 0.4057(3) 0.4908(3) 0.40629(18) 0.0210(7) Uani 0.860(2) 1 d D . P A 1
N3B N 0.43260(8) 0.42975(12) 0.47084(11) 0.0199(3) Uani 0.860(2) 1 d D . P A 1
N4B N 0.44736(6) 0.32782(11) 0.47874(7) 0.0225(3) Uani 0.860(2) 1 d D . P A 1
N5B N 0.43985(8) 0.17091(14) 0.40405(12) 0.0303(4) Uani 0.860(2) 1 d D . P A 1
N6B N 0.39208(7) 0.25524(12) 0.29672(8) 0.0289(3) Uani 0.860(2) 1 d D . P A 1
C1B C 0.40249(8) 0.32341(16) 0.34908(9) 0.0200(3) Uani 0.860(2) 1 d D . P A 1
C2B C 0.43118(7) 0.27518(14) 0.41468(9) 0.0207(3) Uani 0.860(2) 1 d D . P A 1
O1X O 0.4360(5) 0.4542(8) 0.5103(6) 0.028(2) Uiso 0.140(2) 1 d D . P A 2
O2X O 0.3617(4) 0.5236(7) 0.2809(5) 0.021(2) Uiso 0.140(2) 1 d D . P A 2
O3X O 0.4402(6) 0.1486(8) 0.4287(6) 0.037(3) Uiso 0.140(2) 1 d D . P A 2
N1X N 0.4204(6) 0.4239(9) 0.4475(6) 0.026(3) Uiso 0.140(2) 1 d D . P A 2
N2X N 0.4032(17) 0.4890(15) 0.3959(8) 0.013(4) Uiso 0.140(2) 1 d D . P A 2
N3X N 0.3830(5) 0.4515(7) 0.3240(6) 0.0083(19) Uiso 0.140(2) 1 d D . P A 2
N4X N 0.3861(4) 0.3503(6) 0.3032(4) 0.0187(17) Uiso 0.140(2) 1 d D . P A 2
N5X N 0.4213(6) 0.1775(8) 0.3587(7) 0.030(3) Uiso 0.140(2) 1 d D . P A 2
N6X N 0.4448(5) 0.2327(7) 0.4743(5) 0.035(2) Uiso 0.140(2) 1 d D . P A 2
C1X C 0.4273(5) 0.3129(7) 0.4326(5) 0.018(2) Uiso 0.140(2) 1 d D . P A 2
C2X C 0.4106(6) 0.2857(8) 0.3621(6) 0.022(3) Uiso 0.140(2) 1 d D . P A 2
O1C O 0.28850(11) 0.28898(15) 0.75954(8) 0.0322(3) Uani 0.864(3) 1 d D . P B 1
O2C O 0.30111(9) 0.37885(14) 0.98038(8) 0.0313(3) Uani 0.864(3) 1 d D . P B 1
O3C O 0.45004(7) 0.11284(12) 0.86661(11) 0.0410(4) Uani 0.864(3) 1 d D . P B 1
N1C N 0.31688(10) 0.28358(15) 0.82426(12) 0.0208(4) Uani 0.864(3) 1 d D . P B 1
N2C N 0.2954(2) 0.3398(5) 0.86962(18) 0.0188(8) Uani 0.864(3) 1 d D . P B 1
N3C N 0.32791(9) 0.32400(14) 0.94398(12) 0.0209(4) Uani 0.864(3) 1 d D . P B 1
N4C N 0.37824(7) 0.26536(11) 0.97317(8) 0.0270(3) Uani 0.864(3) 1 d D . P B 1
N5C N 0.45025(9) 0.14530(15) 0.93472(15) 0.0392(4) Uani 0.864(3) 1 d D . P B 1
N6C N 0.40117(7) 0.15787(12) 0.81350(9) 0.0320(4) Uani 0.864(3) 1 d D . P B 1
C1C C 0.37169(9) 0.21772(12) 0.84970(10) 0.0211(3) Uani 0.864(3) 1 d D . P B 1
C2C C 0.39983(8) 0.21188(14) 0.92292(10) 0.0242(4) Uani 0.864(3) 1 d D . P B 1
O1Y O 0.3187(6) 0.3537(10) 0.9813(7) 0.034(3) Uiso 0.136(3) 1 d D . P B 2
O2Y O 0.2708(6) 0.3115(11) 0.7508(7) 0.040(4) Uiso 0.136(3) 1 d D . P B 2
O3Y O 0.4598(5) 0.1354(8) 0.9679(5) 0.031(2) Uiso 0.136(3) 1 d D . P B 2
N1Y N 0.3280(7) 0.3141(12) 0.9254(7) 0.027(4) Uiso 0.136(3) 1 d D . P B 2
N2Y N 0.2904(16) 0.333(3) 0.8633(10) 0.029(9) Uiso 0.136(3) 1 d D . P B 2
N3Y N 0.3094(6) 0.2819(10) 0.8050(7) 0.012(3) Uiso 0.136(3) 1 d D . P B 2
N4Y N 0.3598(4) 0.2201(7) 0.8078(5) 0.025(2) Uiso 0.136(3) 1 d D . P B 2
N5Y N 0.4451(5) 0.1318(9) 0.8956(6) 0.024(2) Uiso 0.136(3) 1 d D . P B 2
N6Y N 0.4215(4) 0.2030(7) 0.9934(5) 0.031(2) Uiso 0.136(3) 1 d D . P B 2
C1Y C 0.3815(5) 0.2395(8) 0.9370(5) 0.015(2) Uiso 0.136(3) 1 d D . P B 2
C2Y C 0.3924(5) 0.1992(8) 0.8761(6) 0.018(2) Uiso 0.136(3) 1 d D . P B 2


_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 N1 1.3811(14) . ?
O1 N2 1.4627(14) . ?
O2 N2 1.2160(14) . ?
O3 N3 1.3795(15) . ?
O3 N4 1.4726(14) . ?
O4 N4 1.2074(14) . ?
O5 N5 1.3788(13) . ?
O5 N6 1.4685(13) . ?
O6 N6 1.2069(13) . ?
N1 C1 1.3093(16) . ?
N2 C2 1.3172(15) . ?
N3 C3 1.3086(16) . ?
N4 C4 1.3217(15) . ?
N5 C5 1.3099(16) . ?
N6 C6 1.3212(15) . ?
C1 C2 1.4165(17) . ?
C1 C6 1.4347(17) . ?
C2 C3 1.4370(17) . ?
C3 C4 1.4110(17) . ?
C4 C5 1.4347(17) . ?
C5 C6 1.4156(16) . ?
O1A N1A 1.2288(14) . ?
O2A N3A 1.2305(15) . ?
O3A N6A 1.3752(18) . ?
O3A N5A 1.3933(18) . ?
N1A N2A 1.3178(16) . ?
N1A C1A 1.4044(17) . ?
N2A N3A 1.4323(15) . ?
N3A N4A 1.2990(16) . ?
N4A C2A 1.3592(18) . ?
N5A C2A 1.3137(18) . ?
N6A C1A 1.3003(18) . ?
C1A C2A 1.3946(18) . ?
O1B N1B 1.240(2) . ?
O2B N3B 1.232(2) . ?
O3B N6B 1.371(2) . ?
O3B N5B 1.384(2) . ?
N1B N2B 1.313(4) . ?
N1B C1B 1.400(3) . ?
N2B N3B 1.445(4) . ?
N3B N4B 1.297(2) . ?
N4B C2B 1.367(2) . ?
N5B C2B 1.326(2) . ?
N6B C1B 1.296(2) . ?
C1B C2B 1.393(2) . ?
O1X N1X 1.238(11) . ?
O2X N3X 1.225(10) . ?
O3X N6X 1.355(12) . ?
O3X N5X 1.363(12) . ?
N1X N2X 1.262(16) . ?
N1X C1X 1.418(12) . ?
N2X N3X 1.429(16) . ?
N3X N4X 1.322(10) . ?
N4X C2X 1.380(11) . ?
N5X C2X 1.361(13) . ?
N6X C1X 1.272(11) . ?
C1X C2X 1.365(12) . ?
O1C N1C 1.244(2) . ?
O2C N3C 1.231(3) . ?
O3C N6C 1.371(2) . ?
O3C N5C 1.388(3) . ?
N1C N2C 1.304(4) . ?
N1C C1C 1.399(3) . ?
N2C N3C 1.441(4) . ?
N3C N4C 1.291(2) . ?
N4C C2C 1.364(2) . ?
N5C C2C 1.323(2) . ?
N6C C1C 1.298(2) . ?
C1C C2C 1.392(2) . ?
O1Y N1Y 1.260(12) . ?
O2Y N3Y 1.205(13) . ?
O3Y N6Y 1.356(11) . ?
O3Y N5Y 1.361(11) . ?
N1Y N2Y 1.278(17) . ?
N1Y C1Y 1.436(13) . ?
N2Y N3Y 1.452(18) . ?
N3Y N4Y 1.307(12) . ?
N4Y C2Y 1.350(11) . ?
N5Y C2Y 1.366(12) . ?
N6Y C1Y 1.276(11) . ?
C1Y C2Y 1.366(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 O1 N2 108.26(8) . . ?
N3 O3 N4 108.32(9) . . ?
N5 O5 N6 108.36(8) . . ?
C1 N1 O1 106.07(10) . . ?
O2 N2 C2 135.32(12) . . ?
O2 N2 O1 118.58(10) . . ?
C2 N2 O1 106.10(10) . . ?
C3 N3 O3 105.83(10) . . ?
O4 N4 C4 135.47(11) . . ?
O4 N4 O3 118.83(10) . . ?
C4 N4 O3 105.69(9) . . ?
C5 N5 O5 106.07(9) . . ?
O6 N6 C6 135.49(11) . . ?
O6 N6 O5 118.69(10) . . ?
C6 N6 O5 105.81(9) . . ?
N1 C1 C2 112.04(11) . . ?
N1 C1 C6 130.48(11) . . ?
C2 C1 C6 117.46(10) . . ?
N2 C2 C1 107.52(11) . . ?
N2 C2 C3 130.00(11) . . ?
C1 C2 C3 122.41(11) . . ?
N3 C3 C4 112.67(11) . . ?
N3 C3 C2 129.65(11) . . ?
C4 C3 C2 117.60(11) . . ?
N4 C4 C3 107.47(11) . . ?
N4 C4 C5 130.12(11) . . ?
C3 C4 C5 122.40(11) . . ?
N5 C5 C6 112.22(11) . . ?
N5 C5 C4 130.11(11) . . ?
C6 C5 C4 117.68(11) . . ?
N6 C6 C5 107.53(10) . . ?
N6 C6 C1 130.09(11) . . ?
C5 C6 C1 122.36(11) . . ?
N6A O3A N5A 113.72(10) . . ?
O1A N1A N2A 119.66(11) . . ?
O1A N1A C1A 121.76(12) . . ?
N2A N1A C1A 118.58(11) . . ?
N1A N2A N3A 117.03(10) . . ?
O2A N3A N4A 120.32(12) . . ?
O2A N3A N2A 110.79(11) . . ?
N4A N3A N2A 128.89(11) . . ?
N3A N4A C2A 111.75(11) . . ?
C2A N5A O3A 102.92(11) . . ?
C1A N6A O3A 101.96(12) . . ?
N6A C1A C2A 112.43(12) . . ?
N6A C1A N1A 128.86(13) . . ?
C2A C1A N1A 118.71(12) . . ?
N5A C2A N4A 126.02(13) . . ?
N5A C2A C1A 108.98(12) . . ?
N4A C2A C1A 125.00(12) . . ?
N6B O3B N5B 114.11(15) . . ?
O1B N1B N2B 118.95(19) . . ?
O1B N1B C1B 121.74(17) . . ?
N2B N1B C1B 119.3(2) . . ?
N1B N2B N3B 116.2(2) . . ?
O2B N3B N4B 120.9(2) . . ?
O2B N3B N2B 109.63(17) . . ?
N4B N3B N2B 129.4(2) . . ?
N3B N4B C2B 111.14(15) . . ?
C2B N5B O3B 102.81(18) . . ?
C1B N6B O3B 102.00(15) . . ?
N6B C1B C2B 112.63(18) . . ?
N6B C1B N1B 128.59(18) . . ?
C2B C1B N1B 118.73(16) . . ?
N5B C2B N4B 126.46(17) . . ?
N5B C2B C1B 108.44(17) . . ?
N4B C2B C1B 125.10(16) . . ?
N6X O3X N5X 114.0(10) . . ?
O1X N1X N2X 122.6(12) . . ?
O1X N1X C1X 118.7(11) . . ?
N2X N1X C1X 118.5(12) . . ?
N1X N2X N3X 121.3(15) . . ?
O2X N3X N4X 121.2(9) . . ?
O2X N3X N2X 113.2(10) . . ?
N4X N3X N2X 125.6(11) . . ?
N3X N4X C2X 109.2(8) . . ?
C2X N5X O3X 102.4(10) . . ?
C1X N6X O3X 102.7(9) . . ?
N6X C1X C2X 113.8(9) . . ?
N6X C1X N1X 130.6(10) . . ?
C2X C1X N1X 115.6(8) . . ?
N5X C2X C1X 106.9(9) . . ?
N5X C2X N4X 123.8(10) . . ?
C1X C2X N4X 129.3(9) . . ?
N6C O3C N5C 114.19(15) . . ?
O1C N1C N2C 119.9(2) . . ?
O1C N1C C1C 121.2(2) . . ?
N2C N1C C1C 118.9(2) . . ?
N1C N2C N3C 116.8(2) . . ?
O2C N3C N4C 121.0(2) . . ?
O2C N3C N2C 109.64(17) . . ?
N4C N3C N2C 129.3(2) . . ?
N3C N4C C2C 110.98(16) . . ?
C2C N5C O3C 102.9(2) . . ?
C1C N6C O3C 101.55(16) . . ?
N6C C1C C2C 113.15(18) . . ?
N6C C1C N1C 128.3(2) . . ?
C2C C1C N1C 118.53(16) . . ?
N5C C2C N4C 126.48(19) . . ?
N5C C2C C1C 108.17(19) . . ?
N4C C2C C1C 125.34(16) . . ?
N6Y O3Y N5Y 114.3(9) . . ?
O1Y N1Y N2Y 123.0(14) . . ?
O1Y N1Y C1Y 114.9(12) . . ?
N2Y N1Y C1Y 121.9(13) . . ?
N1Y N2Y N3Y 115.4(16) . . ?
O2Y N3Y N4Y 124.8(12) . . ?
O2Y N3Y N2Y 106.6(12) . . ?
N4Y N3Y N2Y 128.5(13) . . ?
N3Y N4Y C2Y 110.4(9) . . ?
O3Y N5Y C2Y 101.9(10) . . ?
C1Y N6Y O3Y 103.1(9) . . ?
N6Y C1Y C2Y 112.9(9) . . ?
N6Y C1Y N1Y 132.5(10) . . ?
C2Y C1Y N1Y 114.5(8) . . ?
N4Y C2Y N5Y 123.6(10) . . ?
N4Y C2Y C1Y 128.7(8) . . ?
N5Y C2Y C1Y 107.7(9) . . ?

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
N2 O1 N1 C1 -0.46(13) . . . . ?
N1 O1 N2 O2 179.76(11) . . . . ?
N1 O1 N2 C2 0.33(13) . . . . ?
N4 O3 N3 C3 -0.78(13) . . . . ?
N3 O3 N4 O4 -177.73(11) . . . . ?
N3 O3 N4 C4 1.44(13) . . . . ?
N6 O5 N5 C5 -0.32(12) . . . . ?
N5 O5 N6 O6 -178.19(10) . . . . ?
N5 O5 N6 C6 0.56(12) . . . . ?
O1 N1 C1 C2 0.43(14) . . . . ?
O1 N1 C1 C6 178.81(12) . . . . ?
O2 N2 C2 C1 -179.36(14) . . . . ?
O1 N2 C2 C1 -0.07(13) . . . . ?
O2 N2 C2 C3 3.6(2) . . . . ?
O1 N2 C2 C3 -177.05(12) . . . . ?
N1 C1 C2 N2 -0.23(15) . . . . ?
C6 C1 C2 N2 -178.85(11) . . . . ?
N1 C1 C2 C3 177.03(11) . . . . ?
C6 C1 C2 C3 -1.58(17) . . . . ?
O3 N3 C3 C4 -0.13(14) . . . . ?
O3 N3 C3 C2 176.55(12) . . . . ?
N2 C2 C3 N3 -1.1(2) . . . . ?
C1 C2 C3 N3 -177.74(12) . . . . ?
N2 C2 C3 C4 175.40(12) . . . . ?
C1 C2 C3 C4 -1.20(17) . . . . ?
O4 N4 C4 C3 177.51(14) . . . . ?
O3 N4 C4 C3 -1.45(13) . . . . ?
O4 N4 C4 C5 -1.3(2) . . . . ?
O3 N4 C4 C5 179.73(12) . . . . ?
N3 C3 C4 N4 1.08(15) . . . . ?
C2 C3 C4 N4 -176.04(11) . . . . ?
N3 C3 C4 C5 -179.99(11) . . . . ?
C2 C3 C4 C5 2.89(17) . . . . ?
O5 N5 C5 C6 -0.02(13) . . . . ?
O5 N5 C5 C4 -179.94(11) . . . . ?
N4 C4 C5 N5 -3.1(2) . . . . ?
C3 C4 C5 N5 178.22(12) . . . . ?
N4 C4 C5 C6 176.97(12) . . . . ?
C3 C4 C5 C6 -1.69(17) . . . . ?
O6 N6 C6 C5 177.88(13) . . . . ?
O5 N6 C6 C5 -0.56(12) . . . . ?
O6 N6 C6 C1 -0.3(2) . . . . ?
O5 N6 C6 C1 -178.77(11) . . . . ?
N5 C5 C6 N6 0.39(14) . . . . ?
C4 C5 C6 N6 -179.68(10) . . . . ?
N5 C5 C6 C1 178.77(11) . . . . ?
C4 C5 C6 C1 -1.30(17) . . . . ?
N1 C1 C6 N6 2.5(2) . . . . ?
C2 C1 C6 N6 -179.15(12) . . . . ?
N1 C1 C6 C5 -175.44(12) . . . . ?
C2 C1 C6 C5 2.87(17) . . . . ?
O1A N1A N2A N3A 177.11(11) . . . . ?
C1A N1A N2A N3A -2.10(16) . . . . ?
N1A N2A N3A O2A -178.16(11) . . . . ?
N1A N2A N3A N4A 0.70(18) . . . . ?
O2A N3A N4A C2A 179.14(11) . . . . ?
N2A N3A N4A C2A 0.38(18) . . . . ?
N6A O3A N5A C2A -0.32(14) . . . . ?
N5A O3A N6A C1A 0.15(14) . . . . ?
O3A N6A C1A C2A 0.09(14) . . . . ?
O3A N6A C1A N1A -178.64(12) . . . . ?
O1A N1A C1A N6A 2.0(2) . . . . ?
N2A N1A C1A N6A -178.84(12) . . . . ?
O1A N1A C1A C2A -176.70(11) . . . . ?
N2A N1A C1A C2A 2.50(17) . . . . ?
O3A N5A C2A N4A -179.62(12) . . . . ?
O3A N5A C2A C1A 0.35(14) . . . . ?
N3A N4A C2A N5A -179.99(13) . . . . ?
N3A N4A C2A C1A 0.04(18) . . . . ?
N6A C1A C2A N5A -0.30(16) . . . . ?
N1A C1A C2A N5A 178.57(11) . . . . ?
N6A C1A C2A N4A 179.67(12) . . . . ?
N1A C1A C2A N4A -1.46(19) . . . . ?
O1B N1B N2B N3B 179.3(3) . . . . ?
C1B N1B N2B N3B -0.4(5) . . . . ?
N1B N2B N3B O2B -177.4(3) . . . . ?
N1B N2B N3B N4B 3.4(6) . . . . ?
O2B N3B N4B C2B 177.83(14) . . . . ?
N2B N3B N4B C2B -3.0(4) . . . . ?
N6B O3B N5B C2B 0.50(19) . . . . ?
N5B O3B N6B C1B -0.38(18) . . . . ?
O3B N6B C1B C2B 0.11(17) . . . . ?
O3B N6B C1B N1B 177.41(15) . . . . ?
O1B N1B C1B N6B 1.0(3) . . . . ?
N2B N1B C1B N6B -179.3(3) . . . . ?
O1B N1B C1B C2B 178.15(14) . . . . ?
N2B N1B C1B C2B -2.1(4) . . . . ?
O3B N5B C2B N4B 179.63(14) . . . . ?
O3B N5B C2B C1B -0.40(18) . . . . ?
N3B N4B C2B N5B 179.88(16) . . . . ?
N3B N4B C2B C1B -0.1(2) . . . . ?
N6B C1B C2B N5B 0.20(19) . . . . ?
N1B C1B C2B N5B -177.40(14) . . . . ?
N6B C1B C2B N4B -179.83(14) . . . . ?
N1B C1B C2B N4B 2.6(2) . . . . ?
O1X N1X N2X N3X -177.5(19) . . . . ?
C1X N1X N2X N3X 8(4) . . . . ?
N1X N2X N3X O2X 173(2) . . . . ?
N1X N2X N3X N4X -7(4) . . . . ?
O2X N3X N4X C2X -178.8(10) . . . . ?
N2X N3X N4X C2X 1(2) . . . . ?
N6X O3X N5X C2X -3.0(14) . . . . ?
N5X O3X N6X C1X 1.3(14) . . . . ?
O3X N6X C1X C2X 1.0(13) . . . . ?
O3X N6X C1X N1X 178.5(12) . . . . ?
O1X N1X C1X N6X 4(2) . . . . ?
N2X N1X C1X N6X 179(2) . . . . ?
O1X N1X C1X C2X -178.6(12) . . . . ?
N2X N1X C1X C2X -4(2) . . . . ?
O3X N5X C2X C1X 3.4(13) . . . . ?
O3X N5X C2X N4X -175.6(11) . . . . ?
N6X C1X C2X N5X -3.0(14) . . . . ?
N1X C1X C2X N5X 179.2(10) . . . . ?
N6X C1X C2X N4X 175.9(11) . . . . ?
N1X C1X C2X N4X -1.9(18) . . . . ?
N3X N4X C2X N5X -178.4(11) . . . . ?
N3X N4X C2X C1X 3.0(16) . . . . ?
O1C N1C N2C N3C 175.9(3) . . . . ?
C1C N1C N2C N3C -3.9(7) . . . . ?
N1C N2C N3C O2C -177.5(4) . . . . ?
N1C N2C N3C N4C 3.9(7) . . . . ?
O2C N3C N4C C2C -179.91(17) . . . . ?
N2C N3C N4C C2C -1.5(4) . . . . ?
N6C O3C N5C C2C 0.2(2) . . . . ?
N5C O3C N6C C1C -0.06(18) . . . . ?
O3C N6C C1C C2C -0.14(17) . . . . ?
O3C N6C C1C N1C -179.51(16) . . . . ?
O1C N1C C1C N6C 1.8(3) . . . . ?
N2C N1C C1C N6C -178.4(4) . . . . ?
O1C N1C C1C C2C -177.57(17) . . . . ?
N2C N1C C1C C2C 2.2(4) . . . . ?
O3C N5C C2C N4C 179.19(15) . . . . ?
O3C N5C C2C C1C -0.30(18) . . . . ?
N3C N4C C2C N5C 179.98(18) . . . . ?
N3C N4C C2C C1C -0.6(2) . . . . ?
N6C C1C C2C N5C 0.3(2) . . . . ?
N1C C1C C2C N5C 179.74(16) . . . . ?
N6C C1C C2C N4C -179.20(15) . . . . ?
N1C C1C C2C N4C 0.2(2) . . . . ?
O1Y N1Y N2Y N3Y 179(2) . . . . ?
C1Y N1Y N2Y N3Y -6(5) . . . . ?
N1Y N2Y N3Y O2Y -177(3) . . . . ?
N1Y N2Y N3Y N4Y 0(5) . . . . ?
O2Y N3Y N4Y C2Y -178.4(15) . . . . ?
N2Y N3Y N4Y C2Y 5(3) . . . . ?
N6Y O3Y N5Y C2Y -2.4(13) . . . . ?
N5Y O3Y N6Y C1Y 1.8(13) . . . . ?
O3Y N6Y C1Y C2Y -0.4(12) . . . . ?
O3Y N6Y C1Y N1Y 179.7(13) . . . . ?
O1Y N1Y C1Y N6Y 2(2) . . . . ?
N2Y N1Y C1Y N6Y -174(3) . . . . ?
O1Y N1Y C1Y C2Y -178.2(13) . . . . ?
N2Y N1Y C1Y C2Y 6(3) . . . . ?
N3Y N4Y C2Y N5Y 176.2(11) . . . . ?
N3Y N4Y C2Y C1Y -5.0(17) . . . . ?
O3Y N5Y C2Y N4Y -179.0(10) . . . . ?
O3Y N5Y C2Y C1Y 2.0(12) . . . . ?
N6Y C1Y C2Y N4Y 180.0(11) . . . . ?
N1Y C1Y C2Y N4Y -0.1(17) . . . . ?
N6Y C1Y C2Y N5Y -1.1(13) . . . . ?
N1Y C1Y C2Y N5Y 178.8(11) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.051

