#------------------------------------------------------------------------------
#$Date: 2022-05-22 15:30:16 +0300 (Sun, 22 May 2022) $
#$Revision: 275603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038989
loop_
_publ_author_name
'Numez Avila, Aaron Gabriel'
'Deschênes-Simard, Benoît'
'Arnold, Joseph E.'
'Morency, Mathieu'
'Chartrand, Daniel'
'Maris, Thierry'
'Berger, Gilles'
'Day, Graham M.'
'Hanessian, Stephen'
'Wuest, James D.'
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_section_title
;
 Surprising Chemistry of 6.Azidotetrazolo[5,1.a]phthalazine: What a
 Purported Natural Product Reveals about the Polymorphism of Explosives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6680
_journal_page_last               6694
_journal_paper_doi               10.1021/acs.joc.2c00369
_journal_volume                  87
_journal_year                    2022
_chemical_formula_moiety         'C8 H4 N8'
_chemical_formula_sum            'C8 H4 N8'
_chemical_formula_weight         212.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_contact_author_email      thierry.maris@umontreal.ca
_audit_contact_author_name       'Thierry Maris'
_audit_contact_author_phone      '+1 514 340 4711 2579'
_audit_creation_date             2021-02-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.005(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.440(2)
_cell_length_b                   17.2113(15)
_cell_length_c                   14.4688(14)
_cell_measurement_reflns_used    2843
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.618
_cell_measurement_theta_min      5.950
_cell_volume                     3679.5(7)
_computing_cell_refinement
;
SAINT (2013) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Smart CCD 6000 Area Detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Montel 200 Mirrors Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21337
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.659
_diffrn_reflns_theta_min         2.991
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Cu
_diffrn_source_type              'Nonius FR591 Rotating Anode'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7820.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       Block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     3353
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2765
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3205
_reflns_number_total             6720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bent622.cif
_cod_data_source_block           bent622
_cod_database_code               4038989
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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
N1A N 0.5720(2) 0.61563(19) 0.6911(2) 0.0609(9) Uani 0.799(2) 1 d D U P A 1
N2A N 0.5980(3) 0.5406(2) 0.7160(3) 0.0628(12) Uani 0.799(2) 1 d D U P A 1
N3A N 0.5378(2) 0.49127(18) 0.6555(3) 0.0614(9) Uani 0.799(2) 1 d D U P A 1
N4A N 0.47055(19) 0.53625(17) 0.5888(2) 0.0506(8) Uani 0.799(2) 1 d D U P A 1
N5A N 0.3953(3) 0.5034(2) 0.5118(4) 0.0545(12) Uani 0.799(2) 1 d D U P A 1
N6A N 0.2571(3) 0.5314(2) 0.3722(3) 0.0638(11) Uani 0.799(2) 1 d D U P A 1
N7A N 0.2490(3) 0.45954(19) 0.3602(3) 0.0727(11) Uani 0.799(2) 1 d D U P A 1
N8A N 0.2312(3) 0.3971(2) 0.3394(4) 0.1027(17) Uani 0.799(2) 1 d D U P A 1
C1A C 0.4914(3) 0.61201(18) 0.6108(4) 0.0492(13) Uani 0.799(2) 1 d D U P A 1
C2A C 0.4276(2) 0.66856(18) 0.5486(3) 0.0506(10) Uani 0.799(2) 1 d D U P A 1
C3A C 0.4392(3) 0.74893(19) 0.5639(4) 0.0609(12) Uani 0.799(2) 1 d D U P A 1
H3A H 0.492636 0.769194 0.617839 0.073 Uiso 0.799(2) 1 calc R U P A 1
C4A C 0.3724(3) 0.7981(2) 0.5001(4) 0.0673(12) Uani 0.799(2) 1 d D U P A 1
H4A H 0.379863 0.852638 0.510785 0.081 Uiso 0.799(2) 1 calc R U P A 1
C5A C 0.2937(3) 0.7693(2) 0.4197(3) 0.0668(12) Uani 0.799(2) 1 d D U P A 1
H5A H 0.248686 0.804247 0.375600 0.080 Uiso 0.799(2) 1 calc R U P A 1
C6A C 0.2812(2) 0.6907(2) 0.4041(3) 0.0601(11) Uani 0.799(2) 1 d D U P A 1
H6A H 0.227146 0.671325 0.350095 0.072 Uiso 0.799(2) 1 calc R U P A 1
C7A C 0.3481(2) 0.63910(18) 0.4678(3) 0.0502(9) Uani 0.799(2) 1 d D U P A 1
C8A C 0.3375(4) 0.55557(19) 0.4550(5) 0.0493(11) Uani 0.799(2) 1 d D U P A 1
N1H N 0.5782(10) 0.5193(7) 0.7239(12) 0.060(3) Uani 0.201(2) 1 d D U P A 2
N2H N 0.5718(7) 0.4411(7) 0.7118(9) 0.064(3) Uani 0.201(2) 1 d D U P A 2
N3H N 0.4971(7) 0.4201(5) 0.6333(8) 0.058(3) Uani 0.201(2) 1 d D U P A 2
N4H N 0.4561(7) 0.4872(5) 0.5894(8) 0.051(2) Uani 0.201(2) 1 d D U P A 2
N5H N 0.3743(12) 0.4918(7) 0.5043(16) 0.049(3) Uani 0.201(2) 1 d D U P A 2
N6H N 0.2698(9) 0.5704(7) 0.3824(11) 0.062(3) Uani 0.201(2) 1 d D U P A 2
N7H N 0.2294(12) 0.5111(9) 0.3349(13) 0.068(3) Uani 0.201(2) 1 d D U P A 2
N8H N 0.1909(11) 0.4634(9) 0.2807(13) 0.087(4) Uani 0.201(2) 1 d D U P A 2
C1H C 0.5057(8) 0.5477(5) 0.6455(10) 0.052(2) Uani 0.201(2) 1 d D U P A 2
C2H C 0.4755(12) 0.6250(5) 0.6133(16) 0.051(3) Uani 0.201(2) 1 d D U P A 2
C3H C 0.5233(9) 0.6901(6) 0.6683(11) 0.066(3) Uani 0.201(2) 1 d D U P A 2
H3H H 0.577637 0.684140 0.729803 0.079 Uiso 0.201(2) 1 calc R U P A 2
C4H C 0.4905(10) 0.7627(7) 0.6319(13) 0.073(4) Uani 0.201(2) 1 d D U P A 2
H4H H 0.524536 0.807223 0.666332 0.088 Uiso 0.201(2) 1 calc R U P A 2
C5H C 0.4078(12) 0.7725(8) 0.5452(16) 0.068(4) Uani 0.201(2) 1 d D U P A 2
H5H H 0.383886 0.823211 0.524636 0.082 Uiso 0.201(2) 1 calc R U P A 2
C6H C 0.3612(9) 0.7093(6) 0.4895(12) 0.061(2) Uani 0.201(2) 1 d D U P A 2
H6H H 0.307000 0.716245 0.428147 0.073 Uiso 0.201(2) 1 calc R U P A 2
C7H C 0.3937(8) 0.6343(6) 0.5235(10) 0.051(2) Uani 0.201(2) 1 d D U P A 2
C8H C 0.3511(18) 0.5628(6) 0.472(2) 0.050(3) Uani 0.201(2) 1 d D U P A 2
N1C N 0.9259(3) 0.8544(2) 0.8083(3) 0.0616(12) Uani 0.790(3) 1 d D U P B 1
N2C N 0.8989(3) 0.7796(3) 0.7832(4) 0.0663(14) Uani 0.790(3) 1 d D U P B 1
N3C N 0.9579(3) 0.7299(2) 0.8445(4) 0.0620(14) Uani 0.790(3) 1 d D U P B 1
N4C N 1.0260(6) 0.7739(2) 0.9115(9) 0.052(2) Uani 0.790(3) 1 d D U P B 1
N5C N 1.1015(2) 0.7413(2) 0.9886(3) 0.0527(10) Uani 0.790(3) 1 d D U P B 1
N6C N 1.2392(3) 0.7687(2) 1.1284(3) 0.0658(12) Uani 0.790(3) 1 d D U P B 1
N7C N 1.2483(3) 0.69696(19) 1.1406(3) 0.0729(12) Uani 0.790(3) 1 d D U P B 1
N8C N 1.2650(3) 0.6342(2) 1.1599(4) 0.1094(19) Uani 0.790(3) 1 d D U P B 1
C1C C 1.0058(3) 0.8498(2) 0.8896(4) 0.0495(15) Uani 0.790(3) 1 d D U P B 1
C2C C 1.0707(3) 0.90643(19) 0.9497(4) 0.0482(12) Uani 0.790(3) 1 d D U P B 1
C3C C 1.0599(3) 0.98695(18) 0.9345(3) 0.0570(11) Uani 0.790(3) 1 d D U P B 1
H3C H 1.006853 1.007257 0.879939 0.068 Uiso 0.790(3) 1 calc R U P B 1
C4C C 1.1261(3) 1.0364(3) 0.9986(4) 0.0640(14) Uani 0.790(3) 1 d D U P B 1
H4C H 1.118654 1.090908 0.988330 0.077 Uiso 0.790(3) 1 calc R U P B 1
C5C C 1.2046(3) 1.0070(2) 1.0791(3) 0.0661(12) Uani 0.790(3) 1 d D U P B 1
H5C H 1.249866 1.041816 1.123072 0.079 Uiso 0.790(3) 1 calc R U P B 1
C6C C 1.2170(2) 0.92840(19) 1.0953(3) 0.0563(10) Uani 0.790(3) 1 d D U P B 1
H6C H 1.271039 0.908897 1.149109 0.068 Uiso 0.790(3) 1 calc R U P B 1
C7C C 1.1494(4) 0.8772(2) 1.0318(5) 0.0490(14) Uani 0.790(3) 1 d D U P B 1
C8C C 1.1592(3) 0.7936(2) 1.0455(3) 0.0497(11) Uani 0.790(3) 1 d D U P B 1
N1F N 0.9145(10) 0.8142(8) 0.7811(15) 0.069(6) Uani 0.210(3) 1 d D U P B 2
N2F N 0.9201(10) 0.7357(8) 0.7902(12) 0.060(4) Uani 0.210(3) 1 d D U P B 2
N3F N 0.9935(10) 0.7120(7) 0.8683(14) 0.051(4) Uani 0.210(3) 1 d D U P B 2
N4F N 1.038(2) 0.7778(7) 0.911(3) 0.047(7) Uani 0.210(3) 1 d D U P B 2
N5F N 1.1196(9) 0.7789(7) 0.9977(11) 0.055(4) Uani 0.210(3) 1 d D U P B 2
N6F N 1.2314(7) 0.8604(7) 1.1128(8) 0.067(4) Uani 0.210(3) 1 d D U P B 2
N7F N 1.2704(10) 0.7998(8) 1.1579(13) 0.067(4) Uani 0.210(3) 1 d D U P B 2
N8F N 1.3101(9) 0.7489(8) 1.2037(11) 0.082(5) Uani 0.210(3) 1 d D U P B 2
C1F C 0.9924(10) 0.8393(6) 0.8543(11) 0.042(4) Uani 0.210(3) 1 d D U P B 2
C2F C 1.0228(8) 0.9167(5) 0.8854(10) 0.055(4) Uani 0.210(3) 1 d D U P B 2
C3F C 0.9770(10) 0.9832(6) 0.8320(11) 0.070(5) Uani 0.210(3) 1 d D U P B 2
H3F H 0.920630 0.978201 0.772796 0.085 Uiso 0.210(3) 1 calc R U P B 2
C4F C 1.0133(10) 1.0554(6) 0.8650(11) 0.063(4) Uani 0.210(3) 1 d D U P B 2
H4F H 0.981494 1.100935 0.831246 0.075 Uiso 0.210(3) 1 calc R U P B 2
C5F C 1.0983(12) 1.0606(9) 0.9496(15) 0.087(6) Uani 0.210(3) 1 d D U P B 2
H5F H 1.127932 1.109518 0.967852 0.105 Uiso 0.210(3) 1 calc R U P B 2
C6F C 1.1392(12) 0.9960(7) 1.0064(14) 0.074(5) Uani 0.210(3) 1 d D U P B 2
H6F H 1.192583 1.002353 1.068726 0.089 Uiso 0.210(3) 1 calc R U P B 2
C7F C 1.1050(9) 0.9210(6) 0.9757(11) 0.052(4) Uani 0.210(3) 1 d D U P B 2
C8F C 1.1504(12) 0.8494(7) 1.0237(15) 0.054(5) Uani 0.210(3) 1 d D U P B 2
N1D N 1.0802(4) 0.7166(2) 1.2211(5) 0.0661(19) Uani 0.774(3) 1 d D U P C 1
N2D N 1.0727(2) 0.7950(2) 1.2110(3) 0.0699(11) Uani 0.774(3) 1 d D U P C 1
N3D N 0.9981(2) 0.81547(17) 1.1322(3) 0.0633(11) Uani 0.774(3) 1 d D U P C 1
N4D N 0.9573(2) 0.74778(17) 1.0904(3) 0.0496(9) Uani 0.774(3) 1 d D U P C 1
N5D N 0.8763(4) 0.7464(3) 1.0037(6) 0.0567(17) Uani 0.774(3) 1 d D U P C 1
N6D N 0.7685(3) 0.6639(2) 0.8845(4) 0.0700(13) Uani 0.774(3) 1 d D U P C 1
N7D N 0.7324(4) 0.7252(3) 0.8388(5) 0.0713(15) Uani 0.774(3) 1 d D U P C 1
N8D N 0.6938(3) 0.7752(3) 0.7895(4) 0.0946(16) Uani 0.774(3) 1 d D U P C 1
C1D C 1.0073(3) 0.68672(19) 1.1447(3) 0.0512(11) Uani 0.774(3) 1 d D U P C 1
C2D C 0.9753(4) 0.6098(2) 1.1130(5) 0.054(2) Uani 0.774(3) 1 d D U P C 1
C3D C 1.0240(3) 0.5443(2) 1.1660(4) 0.0714(14) Uani 0.774(3) 1 d D U P C 1
H3D H 1.080559 0.549313 1.224731 0.086 Uiso 0.774(3) 1 calc R U P C 1
C4D C 0.9872(4) 0.4726(3) 1.1303(5) 0.0864(17) Uani 0.774(3) 1 d D U P C 1
H4D H 1.017494 0.427084 1.166019 0.104 Uiso 0.774(3) 1 calc R U P C 1
C5D C 0.9056(5) 0.4661(3) 1.0415(5) 0.087(2) Uani 0.774(3) 1 d D U P C 1
H5D H 0.881948 0.415831 1.017389 0.105 Uiso 0.774(3) 1 calc R U P C 1
C6D C 0.8584(3) 0.5298(2) 0.9881(4) 0.0694(13) Uani 0.774(3) 1 d D U P C 1
H6D H 0.802760 0.523789 0.928173 0.083 Uiso 0.774(3) 1 calc R U P C 1
C7D C 0.8932(3) 0.6040(2) 1.0230(3) 0.0550(12) Uani 0.774(3) 1 d D U P C 1
C8D C 0.8479(5) 0.6756(2) 0.9751(6) 0.054(2) Uani 0.774(3) 1 d D U P C 1
N1E N 1.0717(6) 0.6211(7) 1.1887(8) 0.068(4) Uani 0.226(3) 1 d D U P C 2
N2E N 1.0986(11) 0.6953(7) 1.2177(18) 0.066(6) Uani 0.226(3) 1 d D U P C 2
N3E N 1.0377(7) 0.7443(7) 1.1579(9) 0.063(3) Uani 0.226(3) 1 d D U P C 2
N4E N 0.9696(7) 0.7013(6) 1.0891(9) 0.055(3) Uani 0.226(3) 1 d D U P C 2
N5E N 0.8937(10) 0.7325(7) 1.0113(14) 0.045(4) Uani 0.226(3) 1 d D U P C 2
N6E N 0.7567(12) 0.7045(6) 0.8720(17) 0.072(5) Uani 0.226(3) 1 d D U P C 2
N7E N 0.7469(10) 0.7763(6) 0.8611(11) 0.058(3) Uani 0.226(3) 1 d D U P C 2
N8E N 0.7315(11) 0.8390(6) 0.8400(13) 0.089(5) Uani 0.226(3) 1 d D U P C 2
C1E C 0.9910(11) 0.6253(6) 1.1085(18) 0.051(5) Uani 0.226(3) 1 d D U P C 2
C2E C 0.9270(6) 0.5684(5) 1.0476(9) 0.051(3) Uani 0.226(3) 1 d D U P C 2
C3E C 0.9398(10) 0.4882(5) 1.0639(14) 0.049(4) Uani 0.226(3) 1 d D U P C 2
H3E H 0.993666 0.468555 1.117853 0.059 Uiso 0.226(3) 1 calc R U P C 2
C4E C 0.8735(9) 0.4384(6) 1.0010(11) 0.055(4) Uani 0.226(3) 1 d D U P C 2
H4E H 0.881698 0.384004 1.012269 0.066 Uiso 0.226(3) 1 calc R U P C 2
C5E C 0.7941(8) 0.4662(6) 0.9207(10) 0.067(4) Uani 0.226(3) 1 d D U P C 2
H5E H 0.749984 0.430511 0.876814 0.081 Uiso 0.226(3) 1 calc R U P C 2
C6E C 0.7791(7) 0.5445(6) 0.9044(9) 0.051(3) Uani 0.226(3) 1 d D U P C 2
H6E H 0.724398 0.563249 0.850907 0.061 Uiso 0.226(3) 1 calc R U P C 2
C7E C 0.8458(7) 0.5963(5) 0.9680(9) 0.055(3) Uani 0.226(3) 1 d D U P C 2
C8E C 0.8383(15) 0.6797(5) 0.952(2) 0.047(5) Uani 0.226(3) 1 d D U P C 2
N1B N 0.4152(3) 0.9533(3) 0.2790(3) 0.0621(13) Uani 0.779(3) 1 d D U P D 1
N2B N 0.4229(3) 1.0317(3) 0.2901(3) 0.0710(13) Uani 0.779(3) 1 d D U P D 1
N3B N 0.4969(3) 1.0531(2) 0.3692(3) 0.0659(13) Uani 0.779(3) 1 d D U P D 1
N4B N 0.5390(3) 0.9859(2) 0.4104(3) 0.0521(16) Uani 0.779(3) 1 d D U P D 1
N5B N 0.6203(2) 0.9831(2) 0.4963(3) 0.0534(10) Uani 0.779(3) 1 d D U P D 1
N6B N 0.7318(2) 0.9022(2) 0.6123(3) 0.0697(11) Uani 0.779(3) 1 d D U P D 1
N7B N 0.7675(3) 0.9637(2) 0.6577(4) 0.0742(15) Uani 0.779(3) 1 d D U P D 1
N8B N 0.8070(3) 1.0144(3) 0.7043(4) 0.0994(17) Uani 0.779(3) 1 d D U P D 1
C1B C 0.4891(3) 0.9252(2) 0.3558(4) 0.0512(13) Uani 0.779(3) 1 d D U P D 1
C2B C 0.5221(3) 0.84825(19) 0.3857(3) 0.0527(11) Uani 0.779(3) 1 d D U P D 1
C3B C 0.4765(3) 0.78211(19) 0.3312(3) 0.0692(13) Uani 0.779(3) 1 d D U P D 1
H3B H 0.420608 0.786834 0.271416 0.083 Uiso 0.779(3) 1 calc R U P D 1
C4B C 0.5139(3) 0.7104(2) 0.3657(4) 0.0829(16) Uani 0.779(3) 1 d D U P D 1
H4B H 0.483966 0.665040 0.329295 0.099 Uiso 0.779(3) 1 calc R U P D 1
C5B C 0.5959(4) 0.7039(3) 0.4541(4) 0.0790(17) Uani 0.779(3) 1 d D U P D 1
H5B H 0.620603 0.653721 0.476826 0.095 Uiso 0.779(3) 1 calc R U P D 1
C6B C 0.6418(4) 0.7677(2) 0.5089(4) 0.0693(15) Uani 0.779(3) 1 d D U P D 1
H6B H 0.697256 0.761989 0.569138 0.083 Uiso 0.779(3) 1 calc R U P D 1
C7B C 0.6052(3) 0.8414(2) 0.4743(4) 0.0584(14) Uani 0.779(3) 1 d D U P D 1
C8B C 0.6489(3) 0.9127(2) 0.5257(3) 0.0503(12) Uani 0.779(3) 1 d D U P D 1
N1G N 0.4257(5) 0.9101(7) 0.3073(5) 0.062(4) Uani 0.221(3) 1 d D U P D 2
N2G N 0.3996(4) 0.9853(6) 0.2854(4) 0.053(4) Uani 0.221(3) 1 d D U P D 2
N3G N 0.4591(5) 1.0339(6) 0.3483(5) 0.059(4) Uani 0.221(3) 1 d D U P D 2
N4G N 0.5263(5) 0.9883(6) 0.4136(6) 0.049(6) Uani 0.221(3) 1 d D U P D 2
N5G N 0.6013(6) 1.0207(6) 0.4913(6) 0.057(4) Uani 0.221(3) 1 d D U P D 2
N6G N 0.7390(7) 0.9941(6) 0.6289(7) 0.063(4) Uani 0.221(3) 1 d D U P D 2
N7G N 0.7463(9) 1.0659(5) 0.6405(9) 0.066(4) Uani 0.221(3) 1 d D U P D 2
N8G N 0.7637(11) 1.1284(6) 0.6617(11) 0.107(6) Uani 0.221(3) 1 d D U P D 2
C1G C 0.5059(5) 0.9128(6) 0.3885(6) 0.056(5) Uani 0.221(3) 1 d D U P D 2
C2G C 0.5706(6) 0.8569(5) 0.4507(7) 0.052(4) Uani 0.221(3) 1 d D U P D 2
C3G C 0.5597(8) 0.7765(5) 0.4350(9) 0.067(4) Uani 0.221(3) 1 d D U P D 2
H3G H 0.507025 0.755541 0.380459 0.080 Uiso 0.221(3) 1 calc R U P D 2
C4G C 0.6273(7) 0.7289(8) 0.5006(8) 0.071(5) Uani 0.221(3) 1 d D U P D 2
H4G H 0.619917 0.674376 0.490013 0.085 Uiso 0.221(3) 1 calc R U P D 2
C5G C 0.7063(8) 0.7561(6) 0.5821(9) 0.061(4) Uani 0.221(3) 1 d D U P D 2
H5G H 0.751187 0.720658 0.625347 0.073 Uiso 0.221(3) 1 calc R U P D 2
C6G C 0.7182(7) 0.8346(6) 0.5986(7) 0.059(4) Uani 0.221(3) 1 d D U P D 2
H6G H 0.771247 0.854588 0.653419 0.071 Uiso 0.221(3) 1 calc R U P D 2
C7G C 0.6503(6) 0.8846(6) 0.5329(7) 0.064(5) Uani 0.221(3) 1 d D U P D 2
C8G C 0.6592(6) 0.9681(6) 0.5468(7) 0.063(4) Uani 0.221(3) 1 d D U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1A N1A N2A 105.4(3) . .
N3A N2A N1A 112.5(3) . .
N2A N3A N4A 104.4(3) . .
N3A N4A N5A 120.6(3) . .
N3A N4A C1A 110.0(3) . .
C1A N4A N5A 129.4(3) . .
C8A N5A N4A 112.1(3) . .
N7A N6A C8A 114.6(3) . .
N8A N7A N6A 171.2(5) . .
N1A C1A N4A 107.7(3) . .
N1A C1A C2A 134.2(3) . .
N4A C1A C2A 118.0(3) . .
C3A C2A C1A 124.3(3) . .
C3A C2A C7A 119.9(3) . .
C7A C2A C1A 115.8(3) . .
C2A C3A H3A 120.3 . .
C4A C3A C2A 119.3(4) . .
C4A C3A H3A 120.3 . .
C3A C4A H4A 119.5 . .
C3A C4A C5A 121.0(4) . .
C5A C4A H4A 119.5 . .
C4A C5A H5A 119.9 . .
C6A C5A C4A 120.3(4) . .
C6A C5A H5A 119.9 . .
C5A C6A H6A 120.0 . .
C5A C6A C7A 120.0(3) . .
C7A C6A H6A 120.0 . .
C2A C7A C8A 118.5(3) . .
C6A C7A C2A 119.5(3) . .
C6A C7A C8A 122.0(3) . .
N5A C8A N6A 119.1(3) . .
N5A C8A C7A 126.1(3) . .
N6A C8A C7A 114.8(3) . .
C1H N1H N2H 105.4(9) . .
N3H N2H N1H 112.1(10) . .
N2H N3H N4H 105.0(9) . .
N3H N4H N5H 124.3(9) . .
N3H N4H C1H 109.4(8) . .
C1H N4H N5H 126.2(9) . .
C8H N5H N4H 113.1(10) . .
N7H N6H C8H 119.6(12) . .
N8H N7H N6H 171(2) . .
N1H C1H N4H 108.0(8) . .
N1H C1H C2H 132.6(9) . .
N4H C1H C2H 119.4(9) . .
C3H C2H C1H 122.2(9) . .
C3H C2H C7H 120.2(9) . .
C7H C2H C1H 117.6(9) . .
C2H C3H H3H 120.6 . .
C4H C3H C2H 118.9(11) . .
C4H C3H H3H 120.6 . .
C3H C4H H4H 119.4 . .
C3H C4H C5H 121.2(13) . .
C5H C4H H4H 119.4 . .
C4H C5H H5H 119.8 . .
C6H C5H C4H 120.3(13) . .
C6H C5H H5H 119.8 . .
C5H C6H H6H 120.1 . .
C5H C6H C7H 119.7(11) . .
C7H C6H H6H 120.1 . .
C2H C7H C8H 115.2(8) . .
C6H C7H C2H 119.5(9) . .
C6H C7H C8H 125.3(10) . .
N5H C8H N6H 115.4(10) . .
N5H C8H C7H 127.8(11) . .
N6H C8H C7H 116.4(9) . .
C1C N1C N2C 105.1(4) . .
N3C N2C N1C 112.4(4) . .
N2C N3C N4C 104.9(4) . .
N3C N4C N5C 121.7(4) . .
N3C N4C C1C 109.5(3) . .
C1C N4C N5C 128.8(4) . .
C8C N5C N4C 112.3(3) . .
N7C N6C C8C 115.6(4) . .
N8C N7C N6C 172.7(5) . .
N1C C1C N4C 108.2(3) . .
N1C C1C C2C 133.3(4) . .
N4C C1C C2C 118.5(4) . .
C3C C2C C1C 124.8(3) . .
C3C C2C C7C 119.4(3) . .
C7C C2C C1C 115.7(3) . .
C2C C3C H3C 120.1 . .
C4C C3C C2C 119.9(4) . .
C4C C3C H3C 120.1 . .
C3C C4C H4C 119.8 . .
C3C C4C C5C 120.5(4) . .
C5C C4C H4C 119.8 . .
C4C C5C H5C 119.6 . .
C6C C5C C4C 120.8(4) . .
C6C C5C H5C 119.6 . .
C5C C6C H6C 120.2 . .
C5C C6C C7C 119.6(4) . .
C7C C6C H6C 120.2 . .
C2C C7C C8C 118.4(3) . .
C6C C7C C2C 119.9(4) . .
C6C C7C C8C 121.7(3) . .
N5C C8C N6C 118.7(3) . .
N5C C8C C7C 126.2(3) . .
N6C C8C C7C 115.2(3) . .
C1F N1F N2F 104.3(9) . .
N3F N2F N1F 113.1(10) . .
N2F N3F N4F 104.4(10) . .
N3F N4F N5F 123.4(10) . .
N3F N4F C1F 109.3(9) . .
C1F N4F N5F 127.3(11) . .
C8F N5F N4F 112.0(10) . .
N7F N6F C8F 115.6(12) . .
N8F N7F N6F 175(2) . .
N1F C1F N4F 108.6(9) . .
N1F C1F C2F 129.7(11) . .
N4F C1F C2F 121.0(10) . .
C3F C2F C1F 124.1(9) . .
C3F C2F C7F 122.3(9) . .
C7F C2F C1F 113.7(9) . .
C2F C3F H3F 120.0 . .
C4F C3F C2F 120.0(10) . .
C4F C3F H3F 120.0 . .
C3F C4F H4F 120.7 . .
C3F C4F C5F 118.6(11) . .
C5F C4F H4F 120.7 . .
C4F C5F H5F 119.6 . .
C6F C5F C4F 120.7(13) . .
C6F C5F H5F 119.6 . .
C5F C6F H6F 118.8 . .
C5F C6F C7F 122.3(13) . .
C7F C6F H6F 118.8 . .
C2F C7F C8F 118.8(9) . .
C6F C7F C2F 115.5(10) . .
C6F C7F C8F 125.5(10) . .
N5F C8F N6F 118.8(10) . .
N5F C8F C7F 126.8(10) . .
N6F C8F C7F 114.1(9) . .
C1D N1D N2D 106.8(4) . .
N3D N2D N1D 111.6(4) . .
N2D N3D N4D 104.5(3) . .
N3D N4D N5D 121.2(3) . .
N3D N4D C1D 110.8(3) . .
C1D N4D N5D 128.0(3) . .
C8D N5D N4D 112.1(4) . .
N7D N6D C8D 113.9(4) . .
N8D N7D N6D 172.5(7) . .
N1D C1D N4D 106.2(3) . .
N1D C1D C2D 134.4(4) . .
N4D C1D C2D 119.4(4) . .
C3D C2D C1D 122.1(4) . .
C3D C2D C7D 122.3(4) . .
C7D C2D C1D 115.6(3) . .
C2D C3D H3D 121.1 . .
C4D C3D C2D 117.8(4) . .
C4D C3D H3D 121.1 . .
C3D C4D H4D 119.8 . .
C3D C4D C5D 120.3(5) . .
C5D C4D H4D 119.8 . .
C4D C5D H5D 118.9 . .
C6D C5D C4D 122.2(5) . .
C6D C5D H5D 118.9 . .
C5D C6D H6D 120.5 . .
C5D C6D C7D 119.0(5) . .
C7D C6D H6D 120.5 . .
C2D C7D C8D 117.7(3) . .
C6D C7D C2D 118.2(4) . .
C6D C7D C8D 124.0(4) . .
N5D C8D N6D 119.3(4) . .
N5D C8D C7D 127.2(4) . .
N6D C8D C7D 113.4(4) . .
C1E N1E N2E 106.5(9) . .
N3E N2E N1E 110.6(10) . .
N2E N3E N4E 106.4(10) . .
N3E N4E N5E 123.5(10) . .
N3E N4E C1E 108.8(9) . .
C1E N4E N5E 127.6(9) . .
C8E N5E N4E 112.7(11) . .
N7E N6E C8E 115.5(11) . .
N8E N7E N6E 172.0(19) . .
N1E C1E N4E 107.7(8) . .
N1E C1E C2E 133.4(10) . .
N4E C1E C2E 118.8(8) . .
C3E C2E C1E 123.9(9) . .
C3E C2E C7E 119.4(8) . .
C7E C2E C1E 116.7(8) . .
C2E C3E H3E 120.4 . .
C4E C3E C2E 119.2(10) . .
C4E C3E H3E 120.4 . .
C3E C4E H4E 119.4 . .
C3E C4E C5E 121.2(11) . .
C5E C4E H4E 119.4 . .
C4E C5E H5E 119.6 . .
C6E C5E C4E 120.7(10) . .
C6E C5E H5E 119.6 . .
C5E C6E H6E 120.5 . .
C5E C6E C7E 118.9(10) . .
C7E C6E H6E 120.5 . .
C2E C7E C8E 116.7(8) . .
C6E C7E C2E 120.5(8) . .
C6E C7E C8E 122.7(9) . .
N5E C8E N6E 118.0(9) . .
N5E C8E C7E 126.9(11) . .
N6E C8E C7E 114.6(9) . .
C1B N1B N2B 105.1(4) . .
N3B N2B N1B 112.8(4) . .
N2B N3B N4B 104.2(4) . .
N3B N4B N5B 122.6(3) . .
N3B N4B C1B 110.1(3) . .
C1B N4B N5B 127.3(4) . .
C8B N5B N4B 113.4(3) . .
N7B N6B C8B 114.2(4) . .
N8B N7B N6B 172.9(6) . .
N1B C1B N4B 107.8(3) . .
N1B C1B C2B 132.9(4) . .
N4B C1B C2B 119.2(4) . .
C3B C2B C1B 123.1(3) . .
C3B C2B C7B 120.7(4) . .
C7B C2B C1B 116.2(3) . .
C2B C3B H3B 120.6 . .
C4B C3B C2B 118.9(4) . .
C4B C3B H3B 120.6 . .
C3B C4B H4B 119.9 . .
C3B C4B C5B 120.2(4) . .
C5B C4B H4B 119.9 . .
C4B C5B H5B 119.0 . .
C6B C5B C4B 122.1(5) . .
C6B C5B H5B 119.0 . .
C5B C6B H6B 120.7 . .
C5B C6B C7B 118.5(5) . .
C7B C6B H6B 120.7 . .
C2B C7B C8B 117.4(3) . .
C6B C7B C2B 119.6(4) . .
C6B C7B C8B 123.0(4) . .
N5B C8B N6B 118.8(4) . .
N5B C8B C7B 126.4(3) . .
N6B C8B C7B 114.8(3) . .
C1G N1G N2G 105.2(7) . .
N3G N2G N1G 112.7(7) . .
N2G N3G N4G 104.4(7) . .
N3G N4G N5G 120.2(8) . .
N3G N4G C1G 110.0(8) . .
C1G N4G N5G 129.8(8) . .
C8G N5G N4G 111.9(9) . .
N7G N6G C8G 115.4(11) . .
N8G N7G N6G 170.7(18) . .
N1G C1G N4G 107.8(8) . .
N1G C1G C2G 135.4(9) . .
N4G C1G C2G 116.8(8) . .
C3G C2G C1G 123.9(9) . .
C3G C2G C7G 118.5(9) . .
C7G C2G C1G 117.7(8) . .
C2G C3G H3G 121.0 . .
C4G C3G C2G 118.0(11) . .
C4G C3G H3G 121.0 . .
C3G C4G H4G 118.1 . .
C3G C4G C5G 123.7(12) . .
C5G C4G H4G 118.1 . .
C4G C5G H5G 120.5 . .
C6G C5G C4G 119.0(11) . .
C6G C5G H5G 120.5 . .
C5G C6G H6G 120.7 . .
C5G C6G C7G 118.5(10) . .
C7G C6G H6G 120.7 . .
C2G C7G C8G 116.9(8) . .
C6G C7G C2G 122.3(9) . .
C6G C7G C8G 120.8(9) . .
N5G C8G N6G 117.4(9) . .
N5G C8G C7G 126.9(9) . .
N6G C8G C7G 115.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A N2A 1.358(3) .
N1A C1A 1.326(3) .
N2A N3A 1.307(3) .
N3A N4A 1.348(3) .
N4A N5A 1.372(3) .
N4A C1A 1.350(3) .
N5A C8A 1.304(3) .
N6A N7A 1.247(3) .
N6A C8A 1.403(3) .
N7A N8A 1.120(3) .
C1A C2A 1.425(4) .
C2A C3A 1.401(3) .
C2A C7A 1.411(4) .
C3A H3A 0.9500 .
C3A C4A 1.372(4) .
C4A H4A 0.9500 .
C4A C5A 1.398(4) .
C5A H5A 0.9500 .
C5A C6A 1.371(4) .
C6A H6A 0.9500 .
C6A C7A 1.400(3) .
C7A C8A 1.450(3) .
N1H N2H 1.357(4) .
N1H C1H 1.327(4) .
N2H N3H 1.306(3) .
N3H N4H 1.347(3) .
N4H N5H 1.372(3) .
N4H C1H 1.351(3) .
N5H C8H 1.304(3) .
N6H N7H 1.247(4) .
N6H C8H 1.402(4) .
N7H N8H 1.120(4) .
C1H C2H 1.425(4) .
C2H C3H 1.401(4) .
C2H C7H 1.410(4) .
C3H H3H 0.9500 .
C3H C4H 1.372(4) .
C4H H4H 0.9500 .
C4H C5H 1.398(4) .
C5H H5H 0.9500 .
C5H C6H 1.371(4) .
C6H H6H 0.9500 .
C6H C7H 1.400(4) .
C7H C8H 1.451(4) .
N1C N2C 1.358(3) .
N1C C1C 1.327(4) .
N2C N3C 1.306(3) .
N3C N4C 1.347(3) .
N4C N5C 1.372(3) .
N4C C1C 1.351(3) .
N5C C8C 1.305(3) .
N6C N7C 1.247(3) .
N6C C8C 1.403(3) .
N7C N8C 1.120(3) .
C1C C2C 1.425(4) .
C2C C3C 1.402(3) .
C2C C7C 1.411(4) .
C3C H3C 0.9500 .
C3C C4C 1.373(4) .
C4C H4C 0.9500 .
C4C C5C 1.400(4) .
C5C H5C 0.9500 .
C5C C6C 1.372(4) .
C6C H6C 0.9500 .
C6C C7C 1.400(3) .
C7C C8C 1.452(3) .
N1F N2F 1.357(4) .
N1F C1F 1.327(4) .
N2F N3F 1.306(3) .
N3F N4F 1.347(3) .
N4F N5F 1.372(3) .
N4F C1F 1.351(3) .
N5F C8F 1.304(3) .
N6F N7F 1.247(4) .
N6F C8F 1.402(4) .
N7F N8F 1.120(4) .
C1F C2F 1.425(4) .
C2F C3F 1.401(4) .
C2F C7F 1.410(4) .
C3F H3F 0.9500 .
C3F C4F 1.372(4) .
C4F H4F 0.9500 .
C4F C5F 1.399(4) .
C5F H5F 0.9500 .
C5F C6F 1.371(4) .
C6F H6F 0.9500 .
C6F C7F 1.400(4) .
C7F C8F 1.451(4) .
N1D N2D 1.357(3) .
N1D C1D 1.327(4) .
N2D N3D 1.305(3) .
N3D N4D 1.348(3) .
N4D N5D 1.372(3) .
N4D C1D 1.353(3) .
N5D C8D 1.304(3) .
N6D N7D 1.248(4) .
N6D C8D 1.401(4) .
N7D N8D 1.120(3) .
C1D C2D 1.425(4) .
C2D C3D 1.400(3) .
C2D C7D 1.409(4) .
C3D H3D 0.9500 .
C3D C4D 1.371(4) .
C4D H4D 0.9500 .
C4D C5D 1.398(4) .
C5D H5D 0.9500 .
C5D C6D 1.370(4) .
C6D H6D 0.9500 .
C6D C7D 1.400(3) .
C7D C8D 1.450(4) .
N1E N2E 1.357(4) .
N1E C1E 1.327(4) .
N2E N3E 1.306(3) .
N3E N4E 1.347(3) .
N4E N5E 1.372(3) .
N4E C1E 1.351(3) .
N5E C8E 1.304(3) .
N6E N7E 1.247(4) .
N6E C8E 1.402(4) .
N7E N8E 1.120(4) .
C1E C2E 1.425(4) .
C2E C3E 1.401(4) .
C2E C7E 1.410(4) .
C3E H3E 0.9500 .
C3E C4E 1.371(4) .
C4E H4E 0.9500 .
C4E C5E 1.398(4) .
C5E H5E 0.9500 .
C5E C6E 1.371(4) .
C6E H6E 0.9500 .
C6E C7E 1.400(4) .
C7E C8E 1.450(4) .
N1B N2B 1.357(3) .
N1B C1B 1.327(4) .
N2B N3B 1.306(3) .
N3B N4B 1.347(3) .
N4B N5B 1.370(3) .
N4B C1B 1.350(3) .
N5B C8B 1.303(3) .
N6B N7B 1.247(4) .
N6B C8B 1.401(3) .
N7B N8B 1.120(3) .
C1B C2B 1.424(4) .
C2B C3B 1.401(3) .
C2B C7B 1.410(4) .
C3B H3B 0.9500 .
C3B C4B 1.371(4) .
C4B H4B 0.9500 .
C4B C5B 1.398(4) .
C5B H5B 0.9500 .
C5B C6B 1.371(4) .
C6B H6B 0.9500 .
C6B C7B 1.400(3) .
C7B C8B 1.450(4) .
N1G N2G 1.357(4) .
N1G C1G 1.327(4) .
N2G N3G 1.306(3) .
N3G N4G 1.347(3) .
N4G N5G 1.372(3) .
N4G C1G 1.351(3) .
N5G C8G 1.304(3) .
N6G N7G 1.247(4) .
N6G C8G 1.402(4) .
N7G N8G 1.120(4) .
C1G C2G 1.425(4) .
C2G C3G 1.401(4) .
C2G C7G 1.410(4) .
C3G H3G 0.9500 .
C3G C4G 1.371(4) .
C4G H4G 0.9500 .
C4G C5G 1.398(4) .
C5G H5G 0.9500 .
C5G C6G 1.371(4) .
C6G H6G 0.9500 .
C6G C7G 1.400(4) .
C7G C8G 1.450(4) .
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
N1A N2A N3A N4A 0.2(5) . . . .
N1A C1A C2A C3A -1.1(11) . . . .
N1A C1A C2A C7A 179.6(6) . . . .
N2A N1A C1A N4A 0.0(6) . . . .
N2A N1A C1A C2A 179.5(7) . . . .
N2A N3A N4A N5A 179.0(5) . . . .
N2A N3A N4A C1A -0.2(6) . . . .
N3A N4A N5A C8A 180.0(7) . . . .
N3A N4A C1A N1A 0.2(6) . . . .
N3A N4A C1A C2A -179.5(5) . . . .
N4A N5A C8A N6A 179.5(7) . . . .
N4A N5A C8A C7A 0.2(14) . . . .
N4A C1A C2A C3A 178.4(5) . . . .
N4A C1A C2A C7A -0.9(8) . . . .
N5A N4A C1A N1A -179.0(6) . . . .
N5A N4A C1A C2A 1.4(10) . . . .
N7A N6A C8A N5A -0.6(13) . . . .
N7A N6A C8A C7A 178.8(6) . . . .
C1A N1A N2A N3A -0.1(6) . . . .
C1A N4A N5A C8A -1.0(12) . . . .
C1A C2A C3A C4A -179.0(5) . . . .
C1A C2A C7A C6A 179.0(5) . . . .
C1A C2A C7A C8A 0.3(8) . . . .
C2A C3A C4A C5A -0.6(8) . . . .
C2A C7A C8A N5A 0.1(13) . . . .
C2A C7A C8A N6A -179.2(6) . . . .
C3A C2A C7A C6A -0.3(7) . . . .
C3A C2A C7A C8A -179.1(6) . . . .
C3A C4A C5A C6A 1.0(8) . . . .
C4A C5A C6A C7A -1.1(7) . . . .
C5A C6A C7A C2A 0.7(7) . . . .
C5A C6A C7A C8A 179.4(6) . . . .
C6A C7A C8A N5A -178.6(9) . . . .
C6A C7A C8A N6A 2.1(11) . . . .
C7A C2A C3A C4A 0.3(7) . . . .
N1H N2H N3H N4H 3.5(19) . . . .
N1H C1H C2H C3H -2(4) . . . .
N1H C1H C2H C7H 179(2) . . . .
N2H N1H C1H N4H 1(2) . . . .
N2H N1H C1H C2H -177(2) . . . .
N2H N3H N4H N5H -179(2) . . . .
N2H N3H N4H C1H -2.5(17) . . . .
N3H N4H N5H C8H -176(3) . . . .
N3H N4H C1H N1H 1(2) . . . .
N3H N4H C1H C2H 179.7(19) . . . .
N4H N5H C8H N6H 177(3) . . . .
N4H N5H C8H C7H -10(6) . . . .
N4H C1H C2H C3H 180(2) . . . .
N4H C1H C2H C7H 1(3) . . . .
N5H N4H C1H N1H 177(2) . . . .
N5H N4H C1H C2H -4(3) . . . .
N7H N6H C8H N5H -6(5) . . . .
N7H N6H C8H C7H -179(3) . . . .
C1H N1H N2H N3H -3(2) . . . .
C1H N4H N5H C8H 8(4) . . . .
C1H C2H C3H C4H 179(2) . . . .
C1H C2H C7H C6H 180(2) . . . .
C1H C2H C7H C8H -2(4) . . . .
C2H C3H C4H C5H 4(3) . . . .
C2H C7H C8H N5H 8(6) . . . .
C2H C7H C8H N6H -180(3) . . . .
C3H C2H C7H C6H 1(4) . . . .
C3H C2H C7H C8H 179(3) . . . .
C3H C4H C5H C6H -5(4) . . . .
C4H C5H C6H C7H 4(3) . . . .
C5H C6H C7H C2H -2(3) . . . .
C5H C6H C7H C8H -180(3) . . . .
C6H C7H C8H N5H -174(4) . . . .
C6H C7H C8H N6H -2(5) . . . .
C7H C2H C3H C4H -2(4) . . . .
N1C N2C N3C N4C -0.4(11) . . . .
N1C C1C C2C C3C 2.3(12) . . . .
N1C C1C C2C C7C -179.7(8) . . . .
N2C N1C C1C N4C 0.6(11) . . . .
N2C N1C C1C C2C 177.1(7) . . . .
N2C N3C N4C N5C -179.9(13) . . . .
N2C N3C N4C C1C 0.8(15) . . . .
N3C N4C N5C C8C -179.6(12) . . . .
N3C N4C C1C N1C -0.9(15) . . . .
N3C N4C C1C C2C -178.0(9) . . . .
N4C N5C C8C N6C 179.2(9) . . . .
N4C N5C C8C C7C -0.9(12) . . . .
N4C C1C C2C C3C 178.6(10) . . . .
N4C C1C C2C C7C -3.5(13) . . . .
N5C N4C C1C N1C 179.8(14) . . . .
N5C N4C C1C C2C 3(2) . . . .
N7C N6C C8C N5C 0.0(8) . . . .
N7C N6C C8C C7C -179.9(6) . . . .
C1C N1C N2C N3C -0.1(8) . . . .
C1C N4C N5C C8C 0(2) . . . .
C1C C2C C3C C4C 178.6(6) . . . .
C1C C2C C7C C6C -180.0(7) . . . .
C1C C2C C7C C8C 2.4(11) . . . .
C2C C3C C4C C5C 0.1(9) . . . .
C2C C7C C8C N5C -0.2(12) . . . .
C2C C7C C8C N6C 179.8(6) . . . .
C3C C2C C7C C6C -1.9(12) . . . .
C3C C2C C7C C8C -179.6(6) . . . .
C3C C4C C5C C6C 0.2(9) . . . .
C4C C5C C6C C7C -1.4(8) . . . .
C5C C6C C7C C2C 2.3(11) . . . .
C5C C6C C7C C8C 179.8(6) . . . .
C6C C7C C8C N5C -177.7(6) . . . .
C6C C7C C8C N6C 2.2(11) . . . .
C7C C2C C3C C4C 0.7(9) . . . .
N1F N2F N3F N4F -1(4) . . . .
N1F C1F C2F C3F -9(3) . . . .
N1F C1F C2F C7F 172(2) . . . .
N2F N1F C1F N4F -6(4) . . . .
N2F N1F C1F C2F -176(2) . . . .
N2F N3F N4F N5F 179(5) . . . .
N2F N3F N4F C1F -3(5) . . . .
N3F N4F N5F C8F 179(5) . . . .
N3F N4F C1F N1F 6(5) . . . .
N3F N4F C1F C2F 177(3) . . . .
N4F N5F C8F N6F 178(4) . . . .
N4F N5F C8F C7F 5(5) . . . .
N4F C1F C2F C3F -178(4) . . . .
N4F C1F C2F C7F 3(4) . . . .
N5F N4F C1F N1F -176(5) . . . .
N5F N4F C1F C2F -5(8) . . . .
N7F N6F C8F N5F 4(3) . . . .
N7F N6F C8F C7F 178(2) . . . .
C1F N1F N2F N3F 4(3) . . . .
C1F N4F N5F C8F 2(7) . . . .
C1F C2F C3F C4F -177.1(16) . . . .
C1F C2F C7F C6F 177.4(17) . . . .
C1F C2F C7F C8F 2(3) . . . .
C2F C3F C4F C5F 3(3) . . . .
C2F C7F C8F N5F -7(4) . . . .
C2F C7F C8F N6F 180.0(18) . . . .
C3F C2F C7F C6F -2(3) . . . .
C3F C2F C7F C8F -177(2) . . . .
C3F C4F C5F C6F -8(3) . . . .
C4F C5F C6F C7F 9(4) . . . .
C5F C6F C7F C2F -3(3) . . . .
C5F C6F C7F C8F 171(3) . . . .
C6F C7F C8F N5F 179(2) . . . .
C6F C7F C8F N6F 6(4) . . . .
C7F C2F C3F C4F 2(3) . . . .
N1D N2D N3D N4D -0.4(7) . . . .
N1D C1D C2D C3D -0.4(14) . . . .
N1D C1D C2D C7D -178.2(8) . . . .
N2D N1D C1D N4D -0.2(8) . . . .
N2D N1D C1D C2D -179.8(7) . . . .
N2D N3D N4D N5D -179.1(6) . . . .
N2D N3D N4D C1D 0.3(5) . . . .
N3D N4D N5D C8D 179.9(8) . . . .
N3D N4D C1D N1D -0.1(7) . . . .
N3D N4D C1D C2D 179.6(6) . . . .
N4D N5D C8D N6D -176.5(8) . . . .
N4D N5D C8D C7D -1.6(17) . . . .
N4D C1D C2D C3D 180.0(7) . . . .
N4D C1D C2D C7D 2.2(10) . . . .
N5D N4D C1D N1D 179.3(8) . . . .
N5D N4D C1D C2D -1.0(10) . . . .
N7D N6D C8D N5D 0.5(15) . . . .
N7D N6D C8D C7D -175.2(9) . . . .
C1D N1D N2D N3D 0.4(9) . . . .
C1D N4D N5D C8D 0.6(14) . . . .
C1D C2D C3D C4D 179.4(7) . . . .
C1D C2D C7D C6D 180.0(6) . . . .
C1D C2D C7D C8D -3.0(11) . . . .
C2D C3D C4D C5D 2.4(10) . . . .
C2D C7D C8D N5D 3.0(16) . . . .
C2D C7D C8D N6D 178.2(8) . . . .
C3D C2D C7D C6D 2.2(11) . . . .
C3D C2D C7D C8D 179.2(8) . . . .
C3D C4D C5D C6D -1.2(12) . . . .
C4D C5D C6D C7D 0.4(11) . . . .
C5D C6D C7D C2D -0.9(9) . . . .
C5D C6D C7D C8D -177.7(8) . . . .
C6D C7D C8D N5D 179.8(10) . . . .
C6D C7D C8D N6D -5.0(13) . . . .
C7D C2D C3D C4D -2.9(11) . . . .
N1E N2E N3E N4E 0(3) . . . .
N1E C1E C2E C3E 0(5) . . . .
N1E C1E C2E C7E 179(3) . . . .
N2E N1E C1E N4E 0(3) . . . .
N2E N1E C1E C2E -177(3) . . . .
N2E N3E N4E N5E -178(2) . . . .
N2E N3E N4E C1E 0(3) . . . .
N3E N4E N5E C8E 178(2) . . . .
N3E N4E C1E N1E 0(3) . . . .
N3E N4E C1E C2E 178(2) . . . .
N4E N5E C8E N6E 178(3) . . . .
N4E N5E C8E C7E 7(5) . . . .
N4E C1E C2E C3E -177(2) . . . .
N4E C1E C2E C7E 2(4) . . . .
N5E N4E C1E N1E 178(2) . . . .
N5E N4E C1E C2E -5(4) . . . .
N7E N6E C8E N5E 4(5) . . . .
N7E N6E C8E C7E 176(3) . . . .
C1E N1E N2E N3E 0(3) . . . .
C1E N4E N5E C8E 0(4) . . . .
C1E C2E C3E C4E 180(2) . . . .
C1E C2E C7E C6E -180.0(19) . . . .
C1E C2E C7E C8E 4(3) . . . .
C2E C3E C4E C5E 1(3) . . . .
C2E C7E C8E N5E -9(5) . . . .
C2E C7E C8E N6E 180(3) . . . .
C3E C2E C7E C6E -1(2) . . . .
C3E C2E C7E C8E -178(2) . . . .
C3E C4E C5E C6E -2(3) . . . .
C4E C5E C6E C7E 2(2) . . . .
C5E C6E C7E C2E 0(2) . . . .
C5E C6E C7E C8E 176(2) . . . .
C6E C7E C8E N5E 175(3) . . . .
C6E C7E C8E N6E 3(4) . . . .
C7E C2E C3E C4E 1(3) . . . .
N1B N2B N3B N4B 0.4(7) . . . .
N1B C1B C2B C3B 0.8(9) . . . .
N1B C1B C2B C7B -179.8(6) . . . .
N2B N1B C1B N4B -0.3(7) . . . .
N2B N1B C1B C2B -178.7(6) . . . .
N2B N3B N4B N5B -179.8(5) . . . .
N2B N3B N4B C1B -0.6(7) . . . .
N3B N4B N5B C8B 178.4(5) . . . .
N3B N4B C1B N1B 0.5(7) . . . .
N3B N4B C1B C2B 179.2(5) . . . .
N4B N5B C8B N6B 179.5(5) . . . .
N4B N5B C8B C7B 2.6(8) . . . .
N4B C1B C2B C3B -177.4(5) . . . .
N4B C1B C2B C7B 2.0(8) . . . .
N5B N4B C1B N1B 179.7(5) . . . .
N5B N4B C1B C2B -1.6(9) . . . .
N7B N6B C8B N5B 4.9(7) . . . .
N7B N6B C8B C7B -177.9(5) . . . .
C1B N1B N2B N3B -0.1(7) . . . .
C1B N4B N5B C8B -0.7(8) . . . .
C1B C2B C3B C4B 179.6(5) . . . .
C1B C2B C7B C6B 179.6(5) . . . .
C1B C2B C7B C8B -0.3(7) . . . .
C2B C3B C4B C5B 0.4(8) . . . .
C2B C7B C8B N5B -2.2(9) . . . .
C2B C7B C8B N6B -179.2(5) . . . .
C3B C2B C7B C6B -1.0(8) . . . .
C3B C2B C7B C8B 179.1(5) . . . .
C3B C4B C5B C6B -0.2(10) . . . .
C4B C5B C6B C7B -0.5(10) . . . .
C5B C6B C7B C2B 1.1(9) . . . .
C5B C6B C7B C8B -179.0(6) . . . .
C6B C7B C8B N5B 177.9(5) . . . .
C6B C7B C8B N6B 0.9(8) . . . .
C7B C2B C3B C4B 0.3(7) . . . .
N1G N2G N3G N4G 0.00(15) . . . .
N1G C1G C2G C3G 0.1(6) . . . .
N1G C1G C2G C7G -180.0(3) . . . .
N2G N1G C1G N4G 0.0(3) . . . .
N2G N1G C1G C2G 180.0(4) . . . .
N2G N3G N4G N5G 180.0(3) . . . .
N2G N3G N4G C1G 0.0(3) . . . .
N3G N4G N5G C8G 180.0(3) . . . .
N3G N4G C1G N1G 0.0(4) . . . .
N3G N4G C1G C2G -180.0(3) . . . .
N4G N5G C8G N6G 180.0(3) . . . .
N4G N5G C8G C7G 0.0(5) . . . .
N4G C1G C2G C3G -180.0(3) . . . .
N4G C1G C2G C7G 0.0(5) . . . .
N5G N4G C1G N1G 180.0(3) . . . .
N5G N4G C1G C2G 0.1(6) . . . .
N7G N6G C8G N5G 0.0(5) . . . .
N7G N6G C8G C7G 180.0(3) . . . .
C1G N1G N2G N3G -0.02(15) . . . .
C1G N4G N5G C8G 0.0(5) . . . .
C1G C2G C3G C4G 180.0(3) . . . .
C1G C2G C7G C6G -180.0(3) . . . .
C1G C2G C7G C8G 0.0(5) . . . .
C2G C3G C4G C5G -0.1(5) . . . .
C2G C7G C8G N5G 0.0(5) . . . .
C2G C7G C8G N6G 180.0(3) . . . .
C3G C2G C7G C6G 0.0(5) . . . .
C3G C2G C7G C8G 180.0(3) . . . .
C3G C4G C5G C6G 0.0(5) . . . .
C4G C5G C6G C7G 0.0(5) . . . .
C5G C6G C7G C2G 0.0(5) . . . .
C5G C6G C7G C8G 180.0(3) . . . .
C6G C7G C8G N5G 180.0(3) . . . .
C6G C7G C8G N6G 0.0(5) . . . .
C7G C2G C3G C4G 0.1(5) . . . .

_cod_database_fobs_code 4038989
