#------------------------------------------------------------------------------
#$Date: 2022-05-22 15:31:09 +0300 (Sun, 22 May 2022) $
#$Revision: 275606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038992.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_4038992
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             2021-02-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.989(2)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   16.4230(8)
_cell_length_b                   17.1344(8)
_cell_length_c                   25.7615(13)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    150
_cell_measurement_theta_max      54.911
_cell_measurement_theta_min      3.260
_cell_volume                     7178.9(6)
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61424
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.953
_diffrn_reflns_theta_min         2.363
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.5122
_exptl_absorpt_correction_T_min  0.3726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.7275.
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    1.571
_exptl_crystal_description       Block
_exptl_crystal_F_000             3456
_exptl_crystal_recrystallization_method 'crystallized from toluene/hexane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         13569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1126
_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)+(0.1700P)²+10.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2999
_refine_ls_wR_factor_ref         0.3176
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10324
_reflns_number_total             13569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jw22774.cif
_cod_data_source_block           jw22774
_cod_database_code               4038992
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 1.27521(18) 0.58176(17) 0.44585(12) 0.0339(6) Uani 1 1 d . . . . .
N2A N 1.26594(18) 0.66052(17) 0.44412(12) 0.0355(7) Uani 1 1 d . . . . .
N3A N 1.18917(17) 0.68053(16) 0.44175(12) 0.0319(6) Uani 1 1 d . . . . .
N4A N 1.14691(16) 0.61251(15) 0.44208(11) 0.0269(6) Uani 1 1 d . . . . .
N5A N 1.06392(17) 0.61066(16) 0.43897(11) 0.0300(6) Uani 1 1 d . . . . .
N6A N 0.95017(18) 0.52830(17) 0.43311(12) 0.0371(7) Uani 1 1 d . . . . .
N7A N 0.90740(18) 0.59068(19) 0.42665(13) 0.0401(7) Uani 1 1 d . . . . .
N8A N 0.8626(2) 0.6399(2) 0.42103(15) 0.0500(9) Uani 1 1 d . . . . .
C1A C 1.2012(2) 0.55243(19) 0.44430(12) 0.0279(7) Uani 1 1 d . . . . .
C2A C 1.1692(2) 0.47457(18) 0.44479(13) 0.0292(7) Uani 1 1 d . . . . .
C3A C 1.2203(2) 0.4091(2) 0.44884(15) 0.0383(8) Uani 1 1 d . . . . .
H3A H 1.278292 0.414290 0.451105 0.046 Uiso 1 1 calc R U . . .
C4A C 1.1839(3) 0.3367(2) 0.44944(17) 0.0492(10) Uani 1 1 d . . . . .
H4A H 1.217293 0.291203 0.452245 0.059 Uiso 1 1 calc R U . . .
C5A C 1.0989(3) 0.3293(2) 0.44600(17) 0.0485(10) Uani 1 1 d . . . . .
H5A H 1.075415 0.278648 0.446605 0.058 Uiso 1 1 calc R U . . .
C6A C 1.0476(3) 0.3940(2) 0.44171(15) 0.0402(8) Uani 1 1 d . . . . .
H6A H 0.989624 0.388188 0.439175 0.048 Uiso 1 1 calc R U . . .
C7A C 1.0833(2) 0.46822(18) 0.44119(13) 0.0296(7) Uani 1 1 d . . . . .
C8A C 1.0344(2) 0.53958(19) 0.43763(13) 0.0292(7) Uani 1 1 d . . . . .
N1E N 0.98926(19) 0.7232(2) 0.31659(13) 0.0438(8) Uani 1 1 d . . . . .
N2E N 0.9644(2) 0.6485(2) 0.31742(13) 0.0450(8) Uani 1 1 d . . . . .
N3E N 1.0251(2) 0.5981(2) 0.31928(13) 0.0440(8) Uani 1 1 d . . . . .
N4E N 1.09234(18) 0.64289(18) 0.31893(11) 0.0340(6) Uani 1 1 d . . . . .
N5E N 1.1687(2) 0.61054(19) 0.32047(12) 0.0420(7) Uani 1 1 d . . . . .
N6E N 1.3084(2) 0.6375(2) 0.32046(14) 0.0472(8) Uani 1 1 d . . . . .
N7E N 1.3171(2) 0.5640(2) 0.32237(16) 0.0540(9) Uani 1 1 d . . . . .
N8E N 1.3356(3) 0.5007(3) 0.3240(2) 0.0745(13) Uani 1 1 d . . . . .
C1E C 1.0706(2) 0.7186(2) 0.31709(14) 0.0392(8) Uani 1 1 d . . . . .
C2E C 1.1345(2) 0.7767(2) 0.31545(13) 0.0371(8) Uani 1 1 d . . . . .
C3E C 1.1217(2) 0.8573(2) 0.31270(15) 0.0417(9) Uani 1 1 d . . . . .
H3E H 1.067898 0.877936 0.311905 0.050 Uiso 1 1 calc R U . . .
C4E C 1.1864(3) 0.9057(2) 0.31119(16) 0.0445(9) Uani 1 1 d . . . . .
H4E H 1.177458 0.960482 0.308922 0.053 Uiso 1 1 calc R U . . .
C5E C 1.2675(2) 0.8760(2) 0.31294(16) 0.0463(9) Uani 1 1 d . . . . .
H5E H 1.312568 0.910544 0.312298 0.056 Uiso 1 1 calc R U . . .
C6E C 1.2800(2) 0.7976(2) 0.31554(15) 0.0430(9) Uani 1 1 d . . . . .
H6E H 1.334208 0.777667 0.316574 0.052 Uiso 1 1 calc R U . . .
C7E C 1.2147(2) 0.7457(2) 0.31673(14) 0.0369(8) Uani 1 1 d . . . . .
C8E C 1.2249(2) 0.6627(2) 0.31922(15) 0.0403(8) Uani 1 1 d . . . . .
N1G N 0.49321(19) 0.2509(2) 0.31523(13) 0.0448(8) Uani 1 1 d . . . . .
N2G N 0.4677(2) 0.3262(2) 0.31448(13) 0.0447(8) Uani 1 1 d . . . . .
N3G N 0.5279(2) 0.3756(2) 0.31427(13) 0.0466(8) Uani 1 1 d . . . . .
N4G N 0.59515(19) 0.33113(19) 0.31404(12) 0.0388(7) Uani 1 1 d . . . . .
N5G N 0.6724(2) 0.36362(19) 0.31351(12) 0.0395(7) Uani 1 1 d . . . . .
N6G N 0.8111(2) 0.3362(2) 0.31531(14) 0.0461(8) Uani 1 1 d . . . . .
N7G N 0.8202(2) 0.4088(2) 0.31713(14) 0.0498(8) Uani 1 1 d . . . . .
N8G N 0.8385(3) 0.4732(2) 0.31849(18) 0.0653(11) Uani 1 1 d . . . . .
C1G C 0.5746(2) 0.2547(2) 0.31361(14) 0.0379(8) Uani 1 1 d . . . . .
C2G C 0.6375(2) 0.1972(2) 0.31300(15) 0.0401(8) Uani 1 1 d . . . . .
C3G C 0.6238(3) 0.1170(2) 0.31134(15) 0.0425(9) Uani 1 1 d . . . . .
H3G H 0.569769 0.096866 0.310745 0.051 Uiso 1 1 calc R U . . .
C4G C 0.6890(3) 0.0677(2) 0.31058(17) 0.0488(10) Uani 1 1 d . . . . .
H4G H 0.679777 0.012978 0.309665 0.059 Uiso 1 1 calc R U . . .
C5G C 0.7700(3) 0.0965(3) 0.31113(17) 0.0482(10) Uani 1 1 d . . . . .
H5G H 0.814670 0.061395 0.310682 0.058 Uiso 1 1 calc R U . . .
C6G C 0.7833(2) 0.1754(2) 0.31232(15) 0.0436(9) Uani 1 1 d . . . . .
H6G H 0.837386 0.195042 0.312403 0.052 Uiso 1 1 calc R U . . .
C7G C 0.7174(2) 0.2274(2) 0.31341(14) 0.0397(8) Uani 1 1 d . . . . .
C8G C 0.7288(2) 0.3104(2) 0.31388(14) 0.0359(8) Uani 1 1 d . . . . .
N1B N 0.75536(17) 0.48302(16) 0.43237(11) 0.0322(6) Uani 1 1 d . . . . .
N2B N 0.78176(18) 0.40750(17) 0.43210(12) 0.0343(6) Uani 1 1 d . . . . .
N3B N 0.72210(17) 0.35856(16) 0.43312(11) 0.0326(6) Uani 1 1 d . . . . .
N4B N 0.65401(17) 0.40276(15) 0.43336(11) 0.0292(6) Uani 1 1 d . . . . .
N5B N 0.57845(17) 0.36997(15) 0.43347(11) 0.0297(6) Uani 1 1 d . . . . .
N6B N 0.43937(17) 0.39696(16) 0.43352(12) 0.0347(7) Uani 1 1 d . . . . .
N7B N 0.42976(18) 0.32418(18) 0.43235(13) 0.0390(7) Uani 1 1 d . . . . .
N8B N 0.4116(2) 0.2609(2) 0.43195(16) 0.0534(9) Uani 1 1 d . . . . .
C1B C 0.67505(19) 0.47902(18) 0.43295(12) 0.0263(7) Uani 1 1 d . . . . .
C2B C 0.61213(19) 0.53636(18) 0.43438(12) 0.0260(7) Uani 1 1 d . . . . .
C3B C 0.6249(2) 0.61690(18) 0.43554(13) 0.0292(7) Uani 1 1 d . . . . .
H3B H 0.678697 0.637512 0.435876 0.035 Uiso 1 1 calc R U . . .
C4B C 0.5585(2) 0.6665(2) 0.43622(14) 0.0338(7) Uani 1 1 d . . . . .
H4B H 0.567002 0.721344 0.436844 0.041 Uiso 1 1 calc R U . . .
C5B C 0.4798(2) 0.6372(2) 0.43599(14) 0.0352(8) Uani 1 1 d . . . . .
H5B H 0.435122 0.672275 0.436670 0.042 Uiso 1 1 calc R U . . .
C6B C 0.4653(2) 0.55800(19) 0.43479(13) 0.0306(7) Uani 1 1 d . . . . .
H6B H 0.411081 0.538504 0.434570 0.037 Uiso 1 1 calc R U . . .
C7B C 0.53116(19) 0.50663(18) 0.43391(12) 0.0261(7) Uani 1 1 d . . . . .
C8B C 0.5206(2) 0.42251(18) 0.43349(13) 0.0277(7) Uani 1 1 d . . . . .
N1F N 0.4711(2) 0.8208(2) 0.30857(13) 0.0470(8) Uani 1 1 d . . . . .
N2F N 0.4814(2) 0.8992(2) 0.31111(14) 0.0495(8) Uani 1 1 d . . . . .
N3F N 0.5574(2) 0.9197(2) 0.31382(14) 0.0486(8) Uani 1 1 d . . . . .
N4F N 0.59884(18) 0.85216(19) 0.31321(12) 0.0373(7) Uani 1 1 d . . . . .
N5F N 0.6836(2) 0.8510(2) 0.31489(13) 0.0429(8) Uani 1 1 d . . . . .
N6F N 0.7968(2) 0.7691(2) 0.31547(15) 0.0524(9) Uani 1 1 d . . . . .
N7F N 0.8362(2) 0.8321(2) 0.31913(14) 0.0504(9) Uani 1 1 d . . . . .
N8F N 0.8799(2) 0.8845(3) 0.32232(16) 0.0621(10) Uani 1 1 d . . . . .
C1F C 0.5479(2) 0.7918(2) 0.30961(14) 0.0387(8) Uani 1 1 d . . . . .
C2F C 0.5785(3) 0.7145(2) 0.30719(15) 0.0430(9) Uani 1 1 d . . . . .
C3F C 0.5282(3) 0.6477(3) 0.30211(16) 0.0503(10) Uani 1 1 d . . . . .
H3F H 0.470259 0.651930 0.300560 0.060 Uiso 1 1 calc R U . . .
C4F C 0.5650(3) 0.5765(3) 0.29947(18) 0.0565(11) Uani 1 1 d . . . . .
H4F H 0.532236 0.530568 0.295533 0.068 Uiso 1 1 calc R U . . .
C5F C 0.6507(3) 0.5708(3) 0.30253(18) 0.0576(12) Uani 1 1 d . . . . .
H5F H 0.674971 0.520711 0.300904 0.069 Uiso 1 1 calc R U . . .
C6F C 0.6996(3) 0.6340(2) 0.30769(16) 0.0468(9) Uani 1 1 d . . . . .
H6F H 0.757570 0.628773 0.309809 0.056 Uiso 1 1 calc R U . . .
C7F C 0.6633(3) 0.7079(2) 0.30989(14) 0.0427(9) Uani 1 1 d . . . . .
C8F C 0.7120(2) 0.7797(2) 0.31341(14) 0.0402(9) Uani 1 1 d . . . . .
N1C N 0.77834(18) -0.08824(17) 0.44339(12) 0.0363(7) Uani 1 1 d . . . . .
N2C N 0.76955(18) -0.16716(17) 0.44214(13) 0.0380(7) Uani 1 1 d . . . . .
N3C N 0.69297(18) -0.18724(16) 0.43994(12) 0.0347(7) Uani 1 1 d . . . . .
N4C N 0.65003(16) -0.11952(15) 0.43940(11) 0.0285(6) Uani 1 1 d . . . . .
N5C N 0.56715(17) -0.11805(16) 0.43725(11) 0.0310(6) Uani 1 1 d . . . . .
N6C N 0.45344(17) -0.03626(17) 0.43446(12) 0.0357(7) Uani 1 1 d . . . . .
N7C N 0.41214(18) -0.09947(19) 0.43100(12) 0.0374(7) Uani 1 1 d . . . . .
N8C N 0.3690(2) -0.1507(2) 0.42831(14) 0.0497(8) Uani 1 1 d . . . . .
C1C C 0.70367(19) -0.05914(19) 0.44114(13) 0.0278(7) Uani 1 1 d . . . . .
C2C C 0.6719(2) 0.01884(18) 0.44142(13) 0.0292(7) Uani 1 1 d . . . . .
C3C C 0.7217(2) 0.0849(2) 0.44457(14) 0.0352(8) Uani 1 1 d . . . . .
H3C H 0.779645 0.080284 0.446118 0.042 Uiso 1 1 calc R U . . .
C4C C 0.6853(3) 0.1568(2) 0.44539(15) 0.0427(9) Uani 1 1 d . . . . .
H4C H 0.718497 0.202365 0.447963 0.051 Uiso 1 1 calc R U . . .
C5C C 0.6004(3) 0.1640(2) 0.44251(15) 0.0424(9) Uani 1 1 d . . . . .
H5C H 0.576550 0.214400 0.443049 0.051 Uiso 1 1 calc R U . . .
C6C C 0.5500(2) 0.0986(2) 0.43885(14) 0.0373(8) Uani 1 1 d . . . . .
H6C H 0.492105 0.104185 0.436533 0.045 Uiso 1 1 calc R U . . .
C7C C 0.5856(2) 0.02417(18) 0.43861(12) 0.0273(7) Uani 1 1 d . . . . .
C8C C 0.5376(2) -0.04696(19) 0.43648(13) 0.0292(7) Uani 1 1 d . . . . .
N1H N -0.02584(19) 0.1515(2) 0.30407(13) 0.0439(8) Uani 1 1 d . . . . .
N2H N -0.0167(2) 0.0724(2) 0.30364(14) 0.0472(8) Uani 1 1 d . . . . .
N3H N 0.0601(2) 0.0522(2) 0.30573(14) 0.0470(8) Uani 1 1 d . . . . .
N4H N 0.10198(18) 0.12105(19) 0.30707(12) 0.0390(7) Uani 1 1 d . . . . .
N5H N 0.18579(19) 0.12327(19) 0.31096(12) 0.0383(7) Uani 1 1 d . . . . .
N6H N 0.3003(2) 0.2046(2) 0.31839(14) 0.0501(8) Uani 1 1 d . . . . .
N7H N 0.3412(2) 0.1433(2) 0.32414(14) 0.0483(8) Uani 1 1 d . . . . .
N8H N 0.3861(3) 0.0933(3) 0.33027(17) 0.0644(11) Uani 1 1 d . . . . .
C1H C 0.0499(2) 0.1805(2) 0.30573(14) 0.0403(8) Uani 1 1 d . . . . .
C2H C 0.0808(3) 0.2575(2) 0.30735(14) 0.0409(9) Uani 1 1 d . . . . .
C3H C 0.0308(3) 0.3246(3) 0.30437(17) 0.0513(10) Uani 1 1 d . . . . .
H3H H -0.027199 0.319608 0.301678 0.062 Uiso 1 1 calc R U . . .
C4H C 0.0662(3) 0.3970(3) 0.30536(19) 0.0610(12) Uani 1 1 d . . . . .
H4H H 0.032718 0.442436 0.303376 0.073 Uiso 1 1 calc R U . . .
C5H C 0.1522(4) 0.4042(3) 0.30933(19) 0.0628(13) Uani 1 1 d . . . . .
H5H H 0.176445 0.454622 0.310197 0.075 Uiso 1 1 calc R U . . .
C6H C 0.2019(3) 0.3389(3) 0.31197(18) 0.0553(11) Uani 1 1 d . . . . .
H6H H 0.259884 0.344287 0.314451 0.066 Uiso 1 1 calc R U . . .
C7H C 0.1664(3) 0.2649(2) 0.31097(15) 0.0463(10) Uani 1 1 d . . . . .
C8H C 0.2158(2) 0.1931(2) 0.31297(14) 0.0382(8) Uani 1 1 d . . . . .
N1D N 0.26005(17) 0.01060(17) 0.43576(11) 0.0326(6) Uani 1 1 d . . . . .
N2D N 0.28613(18) 0.08626(17) 0.43397(12) 0.0340(6) Uani 1 1 d . . . . .
N3D N 0.22566(17) 0.13518(16) 0.43212(11) 0.0324(6) Uani 1 1 d . . . . .
N4D N 0.15735(17) 0.09100(15) 0.43222(11) 0.0282(6) Uani 1 1 d . . . . .
N5D N 0.08165(17) 0.12399(15) 0.42987(11) 0.0295(6) Uani 1 1 d . . . . .
N6D N -0.05780(18) 0.09676(16) 0.42873(12) 0.0349(7) Uani 1 1 d . . . . .
N7D N -0.06774(19) 0.16918(18) 0.42587(13) 0.0390(7) Uani 1 1 d . . . . .
N8D N -0.0865(2) 0.2326(2) 0.42343(17) 0.0562(10) Uani 1 1 d . . . . .
C1D C 0.17936(19) 0.01480(18) 0.43467(12) 0.0265(7) Uani 1 1 d . . . . .
C2D C 0.11578(19) -0.04206(18) 0.43699(12) 0.0261(7) Uani 1 1 d . . . . .
C3D C 0.1294(2) -0.12265(19) 0.44110(13) 0.0308(7) Uani 1 1 d . . . . .
H3D H 0.183438 -0.143196 0.442572 0.037 Uiso 1 1 calc R U . . .
C4D C 0.0630(2) -0.17202(19) 0.44299(14) 0.0339(7) Uani 1 1 d . . . . .
H4D H 0.071757 -0.226767 0.445693 0.041 Uiso 1 1 calc R U . . .
C5D C -0.0162(2) -0.14245(19) 0.44097(14) 0.0339(7) Uani 1 1 d . . . . .
H5D H -0.060712 -0.177351 0.442523 0.041 Uiso 1 1 calc R U . . .
C6D C -0.0312(2) -0.06345(19) 0.43675(13) 0.0316(7) Uani 1 1 d . . . . .
H6D H -0.085634 -0.043883 0.435155 0.038 Uiso 1 1 calc R U . . .
C7D C 0.03501(19) -0.01236(17) 0.43486(12) 0.0260(7) Uani 1 1 d . . . . .
C8D C 0.0232(2) 0.07164(18) 0.43071(12) 0.0277(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 '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 106.3(3) . .
N3A N2A N1A 111.5(3) . .
N2A N3A N4A 105.5(3) . .
N3A N4A C1A 108.5(3) . .
N5A N4A N3A 122.1(2) . .
N5A N4A C1A 129.4(3) . .
C8A N5A N4A 112.9(3) . .
N7A N6A C8A 114.8(3) . .
N8A N7A N6A 172.2(4) . .
N1A C1A N4A 108.2(3) . .
N1A C1A C2A 134.1(3) . .
N4A C1A C2A 117.7(3) . .
C3A C2A C1A 122.0(3) . .
C3A C2A C7A 122.0(3) . .
C7A C2A C1A 115.9(3) . .
C2A C3A H3A 121.1 . .
C4A C3A C2A 117.8(4) . .
C4A C3A H3A 121.1 . .
C3A C4A H4A 119.5 . .
C3A C4A C5A 121.0(4) . .
C5A C4A H4A 119.5 . .
C4A C5A H5A 119.2 . .
C6A C5A C4A 121.6(4) . .
C6A C5A H5A 119.2 . .
C5A C6A H6A 120.8 . .
C5A C6A C7A 118.4(4) . .
C7A C6A H6A 120.8 . .
C2A C7A C8A 118.6(3) . .
C6A C7A C2A 119.2(3) . .
C6A C7A C8A 122.2(3) . .
N5A C8A N6A 119.6(3) . .
N5A C8A C7A 125.4(3) . .
N6A C8A C7A 115.0(3) . .
C1E N1E N2E 104.4(3) . .
N3E N2E N1E 113.3(3) . .
N2E N3E N4E 104.1(3) . .
N3E N4E N5E 121.2(3) . .
C1E N4E N3E 109.7(3) . .
C1E N4E N5E 129.1(3) . .
C8E N5E N4E 112.1(3) . .
N7E N6E C8E 113.7(3) . .
N8E N7E N6E 170.8(5) . .
N1E C1E N4E 108.5(3) . .
N1E C1E C2E 133.2(4) . .
N4E C1E C2E 118.3(3) . .
C3E C2E C1E 125.1(4) . .
C3E C2E C7E 120.3(4) . .
C7E C2E C1E 114.6(3) . .
C2E C3E H3E 120.2 . .
C4E C3E C2E 119.7(4) . .
C4E C3E H3E 120.2 . .
C3E C4E H4E 119.5 . .
C3E C4E C5E 121.0(4) . .
C5E C4E H4E 119.5 . .
C4E C5E H5E 120.3 . .
C6E C5E C4E 119.4(4) . .
C6E C5E H5E 120.3 . .
C5E C6E H6E 119.4 . .
C5E C6E C7E 121.2(4) . .
C7E C6E H6E 119.4 . .
C2E C7E C8E 118.5(3) . .
C6E C7E C2E 118.4(4) . .
C6E C7E C8E 123.1(3) . .
N5E C8E N6E 118.5(3) . .
N5E C8E C7E 127.5(4) . .
C7E C8E N6E 114.0(3) . .
C1G N1G N2G 105.0(3) . .
N3G N2G N1G 112.7(3) . .
N2G N3G N4G 104.8(3) . .
N3G N4G N5G 121.7(3) . .
N3G N4G C1G 110.2(3) . .
C1G N4G N5G 128.1(3) . .
C8G N5G N4G 111.7(3) . .
N7G N6G C8G 114.8(3) . .
N8G N7G N6G 171.6(4) . .
N1G C1G N4G 107.2(3) . .
N1G C1G C2G 133.7(4) . .
N4G C1G C2G 119.2(3) . .
C3G C2G C1G 124.5(4) . .
C3G C2G C7G 120.6(4) . .
C7G C2G C1G 114.9(3) . .
C2G C3G H3G 120.4 . .
C4G C3G C2G 119.1(4) . .
C4G C3G H3G 120.4 . .
C3G C4G H4G 119.3 . .
C3G C4G C5G 121.4(4) . .
C5G C4G H4G 119.3 . .
C4G C5G H5G 120.3 . .
C6G C5G C4G 119.4(4) . .
C6G C5G H5G 120.3 . .
C5G C6G H6G 119.8 . .
C5G C6G C7G 120.4(4) . .
C7G C6G H6G 119.8 . .
C2G C7G C8G 119.0(4) . .
C6G C7G C2G 119.0(4) . .
C6G C7G C8G 122.0(3) . .
N5G C8G N6G 117.2(3) . .
N5G C8G C7G 127.2(3) . .
N6G C8G C7G 115.6(3) . .
C1B N1B N2B 105.6(3) . .
N3B N2B N1B 111.9(3) . .
N2B N3B N4B 105.5(3) . .
N3B N4B N5B 121.6(3) . .
N3B N4B C1B 109.2(3) . .
C1B N4B N5B 129.2(3) . .
C8B N5B N4B 112.2(3) . .
N7B N6B C8B 115.2(3) . .
N8B N7B N6B 171.7(4) . .
N1B C1B N4B 107.8(3) . .
N1B C1B C2B 133.6(3) . .
N4B C1B C2B 118.5(3) . .
C3B C2B C1B 124.9(3) . .
C3B C2B C7B 119.5(3) . .
C7B C2B C1B 115.6(3) . .
C2B C3B H3B 120.3 . .
C4B C3B C2B 119.4(3) . .
C4B C3B H3B 120.3 . .
C3B C4B H4B 119.5 . .
C3B C4B C5B 120.9(3) . .
C5B C4B H4B 119.5 . .
C4B C5B H5B 119.5 . .
C6B C5B C4B 121.0(3) . .
C6B C5B H5B 119.5 . .
C5B C6B H6B 120.4 . .
C5B C6B C7B 119.3(3) . .
C7B C6B H6B 120.4 . .
C2B C7B C8B 117.8(3) . .
C6B C7B C2B 120.0(3) . .
C6B C7B C8B 122.2(3) . .
N5B C8B N6B 118.4(3) . .
N5B C8B C7B 126.6(3) . .
N6B C8B C7B 115.0(3) . .
C1F N1F N2F 104.7(3) . .
N3F N2F N1F 112.8(3) . .
N2F N3F N4F 104.6(3) . .
N3F N4F N5F 121.3(3) . .
C1F N4F N3F 110.9(3) . .
C1F N4F N5F 127.8(3) . .
C8F N5F N4F 111.9(3) . .
N7F N6F C8F 113.1(4) . .
N8F N7F N6F 172.3(4) . .
N1F C1F C2F 132.5(4) . .
N4F C1F N1F 107.1(3) . .
N4F C1F C2F 120.4(4) . .
C3F C2F C1F 123.8(4) . .
C7F C2F C1F 115.6(4) . .
C7F C2F C3F 120.6(4) . .
C2F C3F H3F 120.9 . .
C4F C3F C2F 118.3(4) . .
C4F C3F H3F 120.9 . .
C3F C4F H4F 119.8 . .
C3F C4F C5F 120.4(4) . .
C5F C4F H4F 119.8 . .
C4F C5F H5F 118.9 . .
C6F C5F C4F 122.1(4) . .
C6F C5F H5F 118.9 . .
C5F C6F H6F 120.7 . .
C5F C6F C7F 118.6(4) . .
C7F C6F H6F 120.7 . .
C2F C7F C6F 120.0(4) . .
C2F C7F C8F 118.0(4) . .
C6F C7F C8F 121.9(4) . .
N5F C8F N6F 118.5(4) . .
N5F C8F C7F 126.3(4) . .
N6F C8F C7F 115.2(4) . .
C1C N1C N2C 106.3(3) . .
N3C N2C N1C 111.3(3) . .
N2C N3C N4C 105.8(3) . .
N5C N4C N3C 122.3(3) . .
N5C N4C C1C 129.2(3) . .
C1C N4C N3C 108.5(3) . .
C8C N5C N4C 112.7(3) . .
N7C N6C C8C 114.1(3) . .
N8C N7C N6C 173.0(4) . .
N1C C1C N4C 108.0(3) . .
N1C C1C C2C 133.6(3) . .
N4C C1C C2C 118.4(3) . .
C3C C2C C1C 123.1(3) . .
C3C C2C C7C 121.9(3) . .
C7C C2C C1C 115.1(3) . .
C2C C3C H3C 120.8 . .
C4C C3C C2C 118.5(3) . .
C4C C3C H3C 120.8 . .
C3C C4C H4C 119.5 . .
C3C C4C C5C 121.0(3) . .
C5C C4C H4C 119.5 . .
C4C C5C H5C 119.5 . .
C6C C5C C4C 121.0(3) . .
C6C C5C H5C 119.5 . .
C5C C6C H6C 120.3 . .
C5C C6C C7C 119.3(3) . .
C7C C6C H6C 120.3 . .
C2C C7C C8C 119.0(3) . .
C6C C7C C2C 118.3(3) . .
C6C C7C C8C 122.7(3) . .
N5C C8C N6C 119.2(3) . .
N5C C8C C7C 125.7(3) . .
N6C C8C C7C 115.1(3) . .
C1H N1H N2H 105.5(3) . .
N3H N2H N1H 111.7(3) . .
N2H N3H N4H 104.7(3) . .
N3H N4H N5H 121.7(3) . .
C1H N4H N3H 110.0(3) . .
C1H N4H N5H 128.3(3) . .
C8H N5H N4H 113.8(3) . .
N7H N6H C8H 114.1(4) . .
N8H N7H N6H 171.9(5) . .
N1H C1H C2H 132.7(4) . .
N4H C1H N1H 108.0(3) . .
N4H C1H C2H 119.2(4) . .
C3H C2H C1H 123.8(4) . .
C7H C2H C1H 116.1(4) . .
C7H C2H C3H 120.1(4) . .
C2H C3H H3H 120.1 . .
C4H C3H C2H 119.8(4) . .
C4H C3H H3H 120.1 . .
C3H C4H H4H 120.0 . .
C3H C4H C5H 120.0(4) . .
C5H C4H H4H 120.0 . .
C4H C5H H5H 119.6 . .
C6H C5H C4H 120.8(5) . .
C6H C5H H5H 119.6 . .
C5H C6H H6H 120.2 . .
C5H C6H C7H 119.6(5) . .
C7H C6H H6H 120.2 . .
C2H C7H C8H 118.0(4) . .
C6H C7H C2H 119.8(4) . .
C6H C7H C8H 122.2(4) . .
N5H C8H N6H 120.3(4) . .
N5H C8H C7H 124.6(4) . .
N6H C8H C7H 115.1(3) . .
C1D N1D N2D 105.4(3) . .
N3D N2D N1D 111.9(3) . .
N2D N3D N4D 105.6(3) . .
N3D N4D N5D 121.4(3) . .
N3D N4D C1D 108.9(3) . .
C1D N4D N5D 129.8(3) . .
C8D N5D N4D 112.3(3) . .
N7D N6D C8D 115.1(3) . .
N8D N7D N6D 171.6(4) . .
N1D C1D N4D 108.3(3) . .
N1D C1D C2D 134.0(3) . .
N4D C1D C2D 117.7(3) . .
C3D C2D C1D 124.2(3) . .
C3D C2D C7D 119.8(3) . .
C7D C2D C1D 116.0(3) . .
C2D C3D H3D 120.5 . .
C4D C3D C2D 119.1(3) . .
C4D C3D H3D 120.5 . .
C3D C4D H4D 119.6 . .
C3D C4D C5D 120.9(3) . .
C5D C4D H4D 119.6 . .
C4D C5D H5D 119.4 . .
C6D C5D C4D 121.2(3) . .
C6D C5D H5D 119.4 . .
C5D C6D H6D 120.5 . .
C5D C6D C7D 119.0(3) . .
C7D C6D H6D 120.5 . .
C2D C7D C8D 118.2(3) . .
C6D C7D C2D 120.1(3) . .
C6D C7D C8D 121.6(3) . .
N5D C8D N6D 118.9(3) . .
N5D C8D C7D 125.9(3) . .
N6D C8D C7D 115.2(3) . .
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(4) .
N1A C1A 1.310(4) .
N2A N3A 1.300(4) .
N3A N4A 1.357(4) .
N4A N5A 1.354(4) .
N4A C1A 1.358(4) .
N5A C8A 1.309(4) .
N6A N7A 1.277(4) .
N6A C8A 1.386(4) .
N7A N8A 1.116(4) .
C1A C2A 1.435(5) .
C2A C3A 1.396(5) .
C2A C7A 1.405(5) .
C3A H3A 0.9500 .
C3A C4A 1.378(5) .
C4A H4A 0.9500 .
C4A C5A 1.393(6) .
C5A H5A 0.9500 .
C5A C6A 1.389(6) .
C6A H6A 0.9500 .
C6A C7A 1.401(5) .
C7A C8A 1.459(4) .
N1E N2E 1.344(5) .
N1E C1E 1.337(5) .
N2E N3E 1.316(5) .
N3E N4E 1.346(4) .
N4E N5E 1.367(4) .
N4E C1E 1.344(5) .
N5E C8E 1.289(5) .
N6E N7E 1.268(5) .
N6E C8E 1.433(5) .
N7E N8E 1.126(5) .
C1E C2E 1.451(6) .
C2E C3E 1.397(5) .
C2E C7E 1.415(5) .
C3E H3E 0.9500 .
C3E C4E 1.353(6) .
C4E H4E 0.9500 .
C4E C5E 1.421(6) .
C5E H5E 0.9500 .
C5E C6E 1.359(6) .
C6E H6E 0.9500 .
C6E C7E 1.397(5) .
C7E C8E 1.431(5) .
N1G N2G 1.356(5) .
N1G C1G 1.345(5) .
N2G N3G 1.302(5) .
N3G N4G 1.343(4) .
N4G N5G 1.387(4) .
N4G C1G 1.352(5) .
N5G C8G 1.299(5) .
N6G N7G 1.252(5) .
N6G C8G 1.419(5) .
N7G N8G 1.142(5) .
C1G C2G 1.429(5) .
C2G C3G 1.392(5) .
C2G C7G 1.409(5) .
C3G H3G 0.9500 .
C3G C4G 1.366(6) .
C4G H4G 0.9500 .
C4G C5G 1.418(6) .
C5G H5G 0.9500 .
C5G C6G 1.368(6) .
C6G H6G 0.9500 .
C6G C7G 1.406(5) .
C7G C8G 1.434(5) .
N1B N2B 1.365(4) .
N1B C1B 1.323(4) .
N2B N3B 1.293(4) .
N3B N4B 1.351(4) .
N4B N5B 1.362(4) .
N4B C1B 1.352(4) .
N5B C8B 1.309(4) .
N6B N7B 1.257(4) .
N6B C8B 1.404(4) .
N7B N8B 1.124(4) .
C1B C2B 1.430(4) .
C2B C3B 1.396(4) .
C2B C7B 1.422(4) .
C3B H3B 0.9500 .
C3B C4B 1.385(5) .
C4B H4B 0.9500 .
C4B C5B 1.386(5) .
C5B H5B 0.9500 .
C5B C6B 1.377(5) .
C6B H6B 0.9500 .
C6B C7B 1.397(5) .
C7B C8B 1.452(4) .
N1F N2F 1.353(5) .
N1F C1F 1.352(5) .
N2F N3F 1.290(5) .
N3F N4F 1.344(5) .
N4F N5F 1.387(4) .
N4F C1F 1.325(5) .
N5F C8F 1.310(5) .
N6F N7F 1.255(5) .
N6F C8F 1.397(5) .
N7F N8F 1.145(5) .
C1F C2F 1.421(6) .
C2F C3F 1.407(6) .
C2F C7F 1.389(6) .
C3F H3F 0.9500 .
C3F C4F 1.367(7) .
C4F H4F 0.9500 .
C4F C5F 1.403(7) .
C5F H5F 0.9500 .
C5F C6F 1.343(6) .
C6F H6F 0.9500 .
C6F C7F 1.404(6) .
C7F C8F 1.465(6) .
N1C N2C 1.360(4) .
N1C C1C 1.317(4) .
N2C N3C 1.297(4) .
N3C N4C 1.357(4) .
N4C N5C 1.355(4) .
N4C C1C 1.356(4) .
N5C C8C 1.311(4) .
N6C N7C 1.274(4) .
N6C C8C 1.388(4) .
N7C N8C 1.124(4) .
C1C C2C 1.435(4) .
C2C C3C 1.393(5) .
C2C C7C 1.412(5) .
C3C H3C 0.9500 .
C3C C4C 1.370(5) .
C4C H4C 0.9500 .
C4C C5C 1.391(6) .
C5C H5C 0.9500 .
C5C C6C 1.388(5) .
C6C H6C 0.9500 .
C6C C7C 1.403(5) .
C7C C8C 1.448(4) .
N1H N2H 1.364(5) .
N1H C1H 1.334(5) .
N2H N3H 1.303(5) .
N3H N4H 1.364(4) .
N4H N5H 1.367(4) .
N4H C1H 1.328(5) .
N5H C8H 1.292(5) .
N6H N7H 1.244(5) .
N6H C8H 1.390(5) .
N7H N8H 1.128(5) .
C1H C2H 1.413(6) .
C2H C3H 1.408(6) .
C2H C7H 1.402(6) .
C3H H3H 0.9500 .
C3H C4H 1.369(7) .
C4H H4H 0.9500 .
C4H C5H 1.408(8) .
C5H H5H 0.9500 .
C5H C6H 1.381(7) .
C6H H6H 0.9500 .
C6H C7H 1.393(6) .
C7H C8H 1.471(6) .
N1D N2D 1.368(4) .
N1D C1D 1.324(4) .
N2D N3D 1.295(4) .
N3D N4D 1.354(4) .
N4D N5D 1.359(4) .
N4D C1D 1.354(4) .
N5D C8D 1.316(4) .
N6D N7D 1.252(4) .
N6D C8D 1.393(4) .
N7D N8D 1.129(4) .
C1D C2D 1.435(4) .
C2D C3D 1.401(4) .
C2D C7D 1.415(4) .
C3D H3D 0.9500 .
C3D C4D 1.386(5) .
C4D H4D 0.9500 .
C4D C5D 1.390(5) .
C5D H5D 0.9500 .
C5D C6D 1.378(5) .
C6D H6D 0.9500 .
C6D C7D 1.402(5) .
C7D C8D 1.454(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(4) . . . .
N1A C1A C2A C3A 1.8(6) . . . .
N1A C1A C2A C7A -178.5(4) . . . .
N2A N1A C1A N4A -0.5(4) . . . .
N2A N1A C1A C2A 179.9(4) . . . .
N2A N3A N4A N5A -178.7(3) . . . .
N2A N3A N4A C1A -0.5(4) . . . .
N3A N4A N5A C8A 177.3(3) . . . .
N3A N4A C1A N1A 0.6(4) . . . .
N3A N4A C1A C2A -179.7(3) . . . .
N4A N5A C8A N6A -178.4(3) . . . .
N4A N5A C8A C7A 2.4(5) . . . .
N4A C1A C2A C3A -177.7(3) . . . .
N4A C1A C2A C7A 2.0(4) . . . .
N5A N4A C1A N1A 178.7(3) . . . .
N5A N4A C1A C2A -1.7(5) . . . .
N7A N6A C8A N5A 5.0(5) . . . .
N7A N6A C8A C7A -175.7(3) . . . .
C1A N1A N2A N3A 0.2(4) . . . .
C1A N4A N5A C8A -0.5(5) . . . .
C1A C2A C3A C4A 179.5(3) . . . .
C1A C2A C7A C6A -179.7(3) . . . .
C1A C2A C7A C8A -0.4(5) . . . .
C2A C3A C4A C5A 0.1(6) . . . .
C2A C7A C8A N5A -2.0(5) . . . .
C2A C7A C8A N6A 178.7(3) . . . .
C3A C2A C7A C6A 0.0(5) . . . .
C3A C2A C7A C8A 179.4(3) . . . .
C3A C4A C5A C6A 0.2(7) . . . .
C4A C5A C6A C7A -0.4(6) . . . .
C5A C6A C7A C2A 0.3(5) . . . .
C5A C6A C7A C8A -179.0(3) . . . .
C6A C7A C8A N5A 177.2(3) . . . .
C6A C7A C8A N6A -2.0(5) . . . .
C7A C2A C3A C4A -0.3(5) . . . .
N1E N2E N3E N4E -0.8(4) . . . .
N1E C1E C2E C3E -0.1(7) . . . .
N1E C1E C2E C7E -179.9(4) . . . .
N2E N1E C1E N4E -0.9(4) . . . .
N2E N1E C1E C2E 178.3(4) . . . .
N2E N3E N4E N5E -179.9(3) . . . .
N2E N3E N4E C1E 0.2(4) . . . .
N3E N4E N5E C8E 179.2(3) . . . .
N3E N4E C1E N1E 0.4(4) . . . .
N3E N4E C1E C2E -178.9(3) . . . .
N4E N5E C8E N6E -179.9(3) . . . .
N4E N5E C8E C7E 0.2(5) . . . .
N4E C1E C2E C3E 179.0(3) . . . .
N4E C1E C2E C7E -0.8(5) . . . .
N5E N4E C1E N1E -179.4(3) . . . .
N5E N4E C1E C2E 1.3(5) . . . .
N7E N6E C8E N5E 0.5(5) . . . .
N7E N6E C8E C7E -179.6(3) . . . .
C1E N1E N2E N3E 1.1(4) . . . .
C1E N4E N5E C8E -0.9(5) . . . .
C1E C2E C3E C4E -179.8(4) . . . .
C1E C2E C7E C6E -179.7(3) . . . .
C1E C2E C7E C8E 0.2(5) . . . .
C2E C3E C4E C5E -0.7(6) . . . .
C2E C7E C8E N5E 0.0(6) . . . .
C2E C7E C8E N6E -179.9(3) . . . .
C3E C2E C7E C6E 0.4(5) . . . .
C3E C2E C7E C8E -179.6(3) . . . .
C3E C4E C5E C6E 0.8(6) . . . .
C4E C5E C6E C7E -0.2(6) . . . .
C5E C6E C7E C2E -0.3(6) . . . .
C5E C6E C7E C8E 179.7(4) . . . .
C6E C7E C8E N5E 180.0(4) . . . .
C6E C7E C8E N6E 0.1(5) . . . .
C7E C2E C3E C4E 0.1(6) . . . .
N1G N2G N3G N4G 1.0(4) . . . .
N1G C1G C2G C3G 3.5(7) . . . .
N1G C1G C2G C7G -177.4(4) . . . .
N2G N1G C1G N4G 2.3(4) . . . .
N2G N1G C1G C2G -179.5(4) . . . .
N2G N3G N4G N5G 179.7(3) . . . .
N2G N3G N4G C1G 0.6(4) . . . .
N3G N4G N5G C8G 179.4(3) . . . .
N3G N4G C1G N1G -1.9(4) . . . .
N3G N4G C1G C2G 179.6(3) . . . .
N4G N5G C8G N6G -177.8(3) . . . .
N4G N5G C8G C7G 1.7(5) . . . .
N4G C1G C2G C3G -178.5(3) . . . .
N4G C1G C2G C7G 0.6(5) . . . .
N5G N4G C1G N1G 179.1(3) . . . .
N5G N4G C1G C2G 0.6(6) . . . .
N7G N6G C8G N5G 1.4(5) . . . .
N7G N6G C8G C7G -178.2(3) . . . .
C1G N1G N2G N3G -2.1(4) . . . .
C1G N4G N5G C8G -1.7(5) . . . .
C1G C2G C3G C4G 179.6(4) . . . .
C1G C2G C7G C6G -179.4(3) . . . .
C1G C2G C7G C8G -0.6(5) . . . .
C2G C3G C4G C5G -0.4(6) . . . .
C2G C7G C8G N5G -0.7(6) . . . .
C2G C7G C8G N6G 178.8(3) . . . .
C3G C2G C7G C6G -0.2(6) . . . .
C3G C2G C7G C8G 178.5(3) . . . .
C3G C4G C5G C6G -0.2(6) . . . .
C4G C5G C6G C7G 0.5(6) . . . .
C5G C6G C7G C2G -0.3(6) . . . .
C5G C6G C7G C8G -179.1(4) . . . .
C6G C7G C8G N5G 178.1(4) . . . .
C6G C7G C8G N6G -2.4(5) . . . .
C7G C2G C3G C4G 0.6(6) . . . .
N1B N2B N3B N4B 0.8(4) . . . .
N1B C1B C2B C3B 0.0(6) . . . .
N1B C1B C2B C7B 179.3(3) . . . .
N2B N1B C1B N4B 0.4(4) . . . .
N2B N1B C1B C2B 178.7(3) . . . .
N2B N3B N4B N5B 178.9(3) . . . .
N2B N3B N4B C1B -0.6(4) . . . .
N3B N4B N5B C8B -179.7(3) . . . .
N3B N4B C1B N1B 0.1(4) . . . .
N3B N4B C1B C2B -178.5(3) . . . .
N4B N5B C8B N6B 179.9(3) . . . .
N4B N5B C8B C7B -0.6(5) . . . .
N4B C1B C2B C3B 178.2(3) . . . .
N4B C1B C2B C7B -2.5(4) . . . .
N5B N4B C1B N1B -179.3(3) . . . .
N5B N4B C1B C2B 2.1(5) . . . .
N7B N6B C8B N5B -1.5(5) . . . .
N7B N6B C8B C7B 179.0(3) . . . .
C1B N1B N2B N3B -0.8(4) . . . .
C1B N4B N5B C8B -0.5(5) . . . .
C1B C2B C3B C4B 179.2(3) . . . .
C1B C2B C7B C6B -179.5(3) . . . .
C1B C2B C7B C8B 1.6(4) . . . .
C2B C3B C4B C5B 0.3(5) . . . .
C2B C7B C8B N5B 0.0(5) . . . .
C2B C7B C8B N6B 179.4(3) . . . .
C3B C2B C7B C6B -0.2(5) . . . .
C3B C2B C7B C8B -179.1(3) . . . .
C3B C4B C5B C6B -0.4(5) . . . .
C4B C5B C6B C7B 0.1(5) . . . .
C5B C6B C7B C2B 0.1(5) . . . .
C5B C6B C7B C8B 179.0(3) . . . .
C6B C7B C8B N5B -178.9(3) . . . .
C6B C7B C8B N6B 0.6(5) . . . .
C7B C2B C3B C4B 0.0(5) . . . .
N1F N2F N3F N4F -0.2(4) . . . .
N1F C1F C2F C3F 0.9(7) . . . .
N1F C1F C2F C7F -179.5(4) . . . .
N2F N1F C1F N4F 0.7(4) . . . .
N2F N1F C1F C2F -178.7(4) . . . .
N2F N3F N4F N5F 179.1(3) . . . .
N2F N3F N4F C1F 0.6(4) . . . .
N3F N4F N5F C8F -179.4(3) . . . .
N3F N4F C1F N1F -0.9(4) . . . .
N3F N4F C1F C2F 178.6(3) . . . .
N4F N5F C8F N6F -179.2(3) . . . .
N4F N5F C8F C7F 0.6(5) . . . .
N4F C1F C2F C3F -178.5(4) . . . .
N4F C1F C2F C7F 1.2(5) . . . .
N5F N4F C1F N1F -179.2(3) . . . .
N5F N4F C1F C2F 0.3(6) . . . .
N7F N6F C8F N5F 0.7(5) . . . .
N7F N6F C8F C7F -179.1(3) . . . .
C1F N1F N2F N3F -0.3(5) . . . .
C1F N4F N5F C8F -1.2(5) . . . .
C1F C2F C3F C4F 179.1(4) . . . .
C1F C2F C7F C6F -179.8(3) . . . .
C1F C2F C7F C8F -1.7(5) . . . .
C2F C3F C4F C5F 0.9(6) . . . .
C2F C7F C8F N5F 0.8(6) . . . .
C2F C7F C8F N6F -179.4(3) . . . .
C3F C2F C7F C6F -0.2(6) . . . .
C3F C2F C7F C8F 178.0(3) . . . .
C3F C4F C5F C6F -0.5(7) . . . .
C4F C5F C6F C7F -0.2(7) . . . .
C5F C6F C7F C2F 0.5(6) . . . .
C5F C6F C7F C8F -177.5(4) . . . .
C6F C7F C8F N5F 179.0(4) . . . .
C6F C7F C8F N6F -1.3(5) . . . .
C7F C2F C3F C4F -0.5(6) . . . .
N1C N2C N3C N4C 0.4(4) . . . .
N1C C1C C2C C3C 0.0(6) . . . .
N1C C1C C2C C7C -179.6(4) . . . .
N2C N1C C1C N4C 1.0(4) . . . .
N2C N1C C1C C2C 179.4(4) . . . .
N2C N3C N4C N5C -180.0(3) . . . .
N2C N3C N4C C1C 0.2(4) . . . .
N3C N4C N5C C8C -179.3(3) . . . .
N3C N4C C1C N1C -0.8(4) . . . .
N3C N4C C1C C2C -179.5(3) . . . .
N4C N5C C8C N6C -179.8(3) . . . .
N4C N5C C8C C7C -1.1(5) . . . .
N4C C1C C2C C3C 178.2(3) . . . .
N4C C1C C2C C7C -1.4(5) . . . .
N5C N4C C1C N1C 179.5(3) . . . .
N5C N4C C1C C2C 0.8(5) . . . .
N7C N6C C8C N5C -3.2(5) . . . .
N7C N6C C8C C7C 178.0(3) . . . .
C1C N1C N2C N3C -0.9(4) . . . .
C1C N4C N5C C8C 0.5(5) . . . .
C1C C2C C3C C4C -179.0(3) . . . .
C1C C2C C7C C6C 179.8(3) . . . .
C1C C2C C7C C8C 0.8(5) . . . .
C2C C3C C4C C5C -0.8(6) . . . .
C2C C7C C8C N5C 0.5(5) . . . .
C2C C7C C8C N6C 179.2(3) . . . .
C3C C2C C7C C6C 0.2(5) . . . .
C3C C2C C7C C8C -178.8(3) . . . .
C3C C4C C5C C6C 0.2(6) . . . .
C4C C5C C6C C7C 0.7(6) . . . .
C5C C6C C7C C2C -0.8(5) . . . .
C5C C6C C7C C8C 178.1(3) . . . .
C6C C7C C8C N5C -178.5(3) . . . .
C6C C7C C8C N6C 0.3(5) . . . .
C7C C2C C3C C4C 0.6(5) . . . .
N1H N2H N3H N4H -0.6(4) . . . .
N1H C1H C2H C3H -3.9(7) . . . .
N1H C1H C2H C7H 177.6(4) . . . .
N2H N1H C1H N4H -0.9(4) . . . .
N2H N1H C1H C2H -179.4(4) . . . .
N2H N3H N4H N5H 178.0(3) . . . .
N2H N3H N4H C1H -0.1(4) . . . .
N3H N4H N5H C8H -178.5(3) . . . .
N3H N4H C1H N1H 0.6(4) . . . .
N3H N4H C1H C2H 179.3(3) . . . .
N4H N5H C8H N6H 178.3(3) . . . .
N4H N5H C8H C7H -0.5(5) . . . .
N4H C1H C2H C3H 177.8(4) . . . .
N4H C1H C2H C7H -0.8(5) . . . .
N5H N4H C1H N1H -177.3(3) . . . .
N5H N4H C1H C2H 1.4(6) . . . .
N7H N6H C8H N5H -4.2(5) . . . .
N7H N6H C8H C7H 174.6(3) . . . .
C1H N1H N2H N3H 0.9(4) . . . .
C1H N4H N5H C8H -0.7(5) . . . .
C1H C2H C3H C4H -178.9(4) . . . .
C1H C2H C7H C6H 179.0(4) . . . .
C1H C2H C7H C8H -0.3(5) . . . .
C2H C3H C4H C5H 0.0(7) . . . .
C2H C7H C8H N5H 0.9(6) . . . .
C2H C7H C8H N6H -177.8(3) . . . .
C3H C2H C7H C6H 0.4(6) . . . .
C3H C2H C7H C8H -178.9(3) . . . .
C3H C4H C5H C6H 0.4(7) . . . .
C4H C5H C6H C7H -0.3(7) . . . .
C5H C6H C7H C2H -0.1(6) . . . .
C5H C6H C7H C8H 179.2(4) . . . .
C6H C7H C8H N5H -178.4(4) . . . .
C6H C7H C8H N6H 2.9(5) . . . .
C7H C2H C3H C4H -0.4(6) . . . .
N1D N2D N3D N4D -0.5(4) . . . .
N1D C1D C2D C3D -0.4(6) . . . .
N1D C1D C2D C7D 179.7(3) . . . .
N2D N1D C1D N4D 0.1(4) . . . .
N2D N1D C1D C2D -177.9(3) . . . .
N2D N3D N4D N5D -179.2(3) . . . .
N2D N3D N4D C1D 0.6(4) . . . .
N3D N4D N5D C8D -179.6(3) . . . .
N3D N4D C1D N1D -0.4(4) . . . .
N3D N4D C1D C2D 177.9(3) . . . .
N4D N5D C8D N6D 179.8(3) . . . .
N4D N5D C8D C7D 1.4(5) . . . .
N4D C1D C2D C3D -178.2(3) . . . .
N4D C1D C2D C7D 1.9(4) . . . .
N5D N4D C1D N1D 179.3(3) . . . .
N5D N4D C1D C2D -2.4(5) . . . .
N7D N6D C8D N5D 0.5(5) . . . .
N7D N6D C8D C7D 179.1(3) . . . .
C1D N1D N2D N3D 0.3(4) . . . .
C1D N4D N5D C8D 0.7(5) . . . .
C1D C2D C3D C4D -180.0(3) . . . .
C1D C2D C7D C6D 179.9(3) . . . .
C1D C2D C7D C8D -0.1(4) . . . .
C2D C3D C4D C5D -0.1(5) . . . .
C2D C7D C8D N5D -1.6(5) . . . .
C2D C7D C8D N6D 179.9(3) . . . .
C3D C2D C7D C6D -0.1(5) . . . .
C3D C2D C7D C8D 179.9(3) . . . .
C3D C4D C5D C6D 0.4(6) . . . .
C4D C5D C6D C7D -0.4(5) . . . .
C5D C6D C7D C2D 0.3(5) . . . .
C5D C6D C7D C8D -179.7(3) . . . .
C6D C7D C8D N5D 178.4(3) . . . .
C6D C7D C8D N6D -0.1(5) . . . .
C7D C2D C3D C4D 0.0(5) . . . .

_cod_database_fobs_code 4038992
