#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:56:17 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703659.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_7703659
loop_
_publ_author_name
'Lei, Caijin'
'Yang, Hongwei'
'Cheng, Guangbin'
_publ_section_title
;
 New pyrazole energetic materials and their energetic salts: combining the
 dinitromethyl group with nitropyrazole.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1660
_journal_page_last               1667
_journal_paper_doi               10.1039/c9dt04235k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C4 H3 N5 O6'
_chemical_formula_sum            'C4 H3 N5 O6'
_chemical_formula_weight         217.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc23dffd
_audit_creation_date             2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-21 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.041(4)
_cell_angle_beta                 96.612(5)
_cell_angle_gamma                113.699(4)
_cell_formula_units_Z            24
_cell_length_a                   12.035(2)
_cell_length_b                   14.4979(19)
_cell_length_c                   30.215(5)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      3.190
_cell_volume                     4766.6(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50372
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.250
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0889 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.9442. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       needle
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         16803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0944
_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)+(0.1002P)²+15.7231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9025
_reflns_number_total             16803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04235k2.cif
_cod_data_source_block           22019569_0m
_cod_original_cell_volume        4766.5(13)
_cod_database_code               7703659
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C1(H1), C32(H32), C12(H12), C19(H19), C21(H21), C5(H5), C35(H35),
 C48(H48), C40(H40), C44(H44), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 N33(H33), C25(H25), N3(H3), C4(H4), N11(H11), C29(H29), N7(H7), C11(H11A),
 N20(H20), N26(H26), C20(H20A), C23(H23), N25(H25A), C7(H7A), N36(H36),
 C33(H33A), N51(H51), C45(H45), N47(H47), C37(H37), N43(H43), C41(H41),
 N58(H58), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O00A O 0.7353(4) 0.4133(3) 0.66625(15) 0.0269(11) Uani 1 1 d . . . . .
O006 O 0.6208(5) 0.2783(4) 0.62080(15) 0.0294(12) Uani 1 1 d . . . . .
O67 O 0.6625(7) 0.4179(5) 0.8325(2) 0.072(2) Uani 1 1 d . . . . .
O68 O 0.6143(7) 0.5272(5) 0.7995(2) 0.0641(19) Uani 1 1 d . . . . .
O69 O 0.8859(7) 0.4970(5) 0.7972(2) 0.075(2) Uani 1 1 d . . . . .
O70 O 0.8290(5) 0.3608(5) 0.7521(2) 0.0484(15) Uani 1 1 d . . . . .
N31 N 0.6546(7) 0.4651(5) 0.8004(2) 0.048(2) Uani 1 1 d . . . . .
N32 N 0.8110(7) 0.4297(6) 0.7707(2) 0.0464(19) Uani 1 1 d . . . . .
N33 N 0.4381(5) 0.1864(4) 0.72185(18) 0.0249(13) Uani 1 1 d . . . . .
H33 H 0.373768 0.131835 0.725603 0.030 Uiso 1 1 calc R . . . .
N34 N 0.4859(5) 0.2008(4) 0.68393(17) 0.0211(13) Uani 1 1 d . . . . .
N35 N 0.6507(5) 0.3293(4) 0.65760(19) 0.0237(13) Uani 1 1 d . . . . .
C25 C 0.4990(6) 0.2644(5) 0.7537(2) 0.0257(16) Uani 1 1 d . . . . .
H25 H 0.480635 0.269811 0.783262 0.031 Uiso 1 1 calc R . . . .
C26 C 0.5917(6) 0.3340(5) 0.7360(2) 0.0225(15) Uani 1 1 d . . . . .
C27 C 0.5769(6) 0.2896(4) 0.6928(2) 0.0165(14) Uani 1 1 d . . . . .
C28 C 0.6874(6) 0.4348(5) 0.7569(2) 0.0268(17) Uani 1 1 d . . . . .
H28 H 0.696245 0.487442 0.735886 0.032 Uiso 1 1 calc R . . . .
O1 O 0.0016(6) 0.1946(5) 0.0216(2) 0.0612(19) Uani 1 1 d . . . . .
O2 O -0.0913(5) 0.2761(4) -0.01370(18) 0.0455(15) Uani 1 1 d . . . . .
O3 O 0.2499(6) 0.3569(6) 0.0445(2) 0.070(2) Uani 1 1 d . . . . .
O4 O 0.1778(6) 0.3408(6) 0.1061(2) 0.065(2) Uani 1 1 d . . . . .
O5 O 0.2013(4) 0.5763(4) 0.07471(15) 0.0311(12) Uani 1 1 d . . . . .
O6 O 0.1204(5) 0.6625(4) 0.10960(17) 0.0379(13) Uani 1 1 d . . . . .
N1 N 0.1193(5) 0.5833(4) 0.09351(18) 0.0255(14) Uani 1 1 d . . . . .
N2 N -0.0644(5) 0.4914(4) 0.12244(17) 0.0224(13) Uani 1 1 d . . . . .
N3 N -0.1436(5) 0.3925(4) 0.11897(18) 0.0242(13) Uani 1 1 d . . . . .
H3 H -0.208003 0.370115 0.133008 0.029 Uiso 1 1 calc R . . . .
N4 N -0.0155(6) 0.2698(5) 0.0148(2) 0.0371(16) Uani 1 1 d . . . . .
N5 N 0.1706(6) 0.3533(5) 0.0676(2) 0.0384(16) Uani 1 1 d . . . . .
C1 C 0.0619(6) 0.3674(5) 0.0447(2) 0.0248(16) Uani 1 1 d . . . . .
H1 H 0.091933 0.423689 0.025370 0.030 Uiso 1 1 calc R . . . .
C2 C -0.0097(5) 0.3925(5) 0.0762(2) 0.0176(14) Uani 1 1 d . . . . .
C3 C 0.0162(6) 0.4895(5) 0.0966(2) 0.0172(14) Uani 1 1 d . . . . .
C4 C -0.1140(6) 0.3320(5) 0.0920(2) 0.0249(16) Uani 1 1 d . . . . .
H4 H -0.157338 0.260696 0.085205 0.030 Uiso 1 1 calc R . . . .
O7 O -0.1051(6) 0.0797(6) 0.0970(2) 0.0613(18) Uani 1 1 d . . . . .
O8 O -0.1480(6) -0.0534(4) 0.0498(2) 0.0585(18) Uani 1 1 d . . . . .
O9 O -0.1278(5) -0.1708(4) 0.13230(17) 0.0380(13) Uani 1 1 d . . . . .
O10 O -0.0011(6) -0.1786(4) 0.0896(2) 0.0492(16) Uani 1 1 d . . . . .
O11 O 0.1436(4) 0.1700(4) 0.16985(16) 0.0302(12) Uani 1 1 d . . . . .
O12 O 0.3357(4) 0.2566(3) 0.16425(15) 0.0260(11) Uani 1 1 d . . . . .
N11 N 0.2721(5) 0.0712(4) 0.05512(17) 0.0229(13) Uani 1 1 d . . . . .
H11 H 0.314927 0.068845 0.033707 0.027 Uiso 1 1 calc R . . . .
N12 N 0.3129(5) 0.1455(4) 0.08902(18) 0.0211(13) Uani 1 1 d . . . . .
N13 N 0.2344(5) 0.1865(4) 0.15176(17) 0.0207(13) Uani 1 1 d . . . . .
N14 N -0.0959(6) 0.0007(5) 0.0839(2) 0.0346(16) Uani 1 1 d . . . . .
N15 N -0.0438(6) -0.1329(5) 0.1104(2) 0.0302(15) Uani 1 1 d . . . . .
C29 C 0.1607(6) 0.0016(5) 0.0571(2) 0.0244(16) Uani 1 1 d . . . . .
H29 H 0.115937 -0.057231 0.036452 0.029 Uiso 1 1 calc R . . . .
C30 C 0.2225(6) 0.1205(5) 0.1126(2) 0.0167(14) Uani 1 1 d . . . . .
C31 C 0.1221(6) 0.0301(5) 0.0942(2) 0.0189(15) Uani 1 1 d . . . . .
C32 C 0.0031(6) -0.0202(5) 0.1121(2) 0.0201(15) Uani 1 1 d . . . . .
H32 H 0.013198 0.009041 0.143811 0.024 Uiso 1 1 calc R . . . .
O13 O 0.2612(7) 0.2566(8) 0.2561(2) 0.095(3) Uani 1 1 d . . . . .
O14 O 0.4037(7) 0.3981(7) 0.2868(3) 0.080(2) Uani 1 1 d . . . . .
O15 O 0.4501(6) 0.2572(5) 0.33917(18) 0.0542(17) Uani 1 1 d . . . . .
O16 O 0.5878(6) 0.2194(5) 0.3090(2) 0.0509(16) Uani 1 1 d . . . . .
O17 O 0.6029(5) 0.2098(4) 0.14083(17) 0.0376(13) Uani 1 1 d . . . . .
O18 O 0.4926(5) 0.1410(4) 0.19209(18) 0.0387(13) Uani 1 1 d . . . . .
N6 N 0.6936(5) 0.3891(4) 0.18845(17) 0.0209(13) Uani 1 1 d . . . . .
N7 N 0.7086(5) 0.4675(4) 0.21826(18) 0.0282(14) Uani 1 1 d . . . . .
H7 H 0.761099 0.530232 0.217087 0.034 Uiso 1 1 calc R . . . .
N8 N 0.3674(7) 0.3140(7) 0.2699(3) 0.056(2) Uani 1 1 d . . . . .
N9 N 0.5060(7) 0.2506(5) 0.3081(2) 0.0416(17) Uani 1 1 d . . . . .
N10 N 0.5640(5) 0.2138(4) 0.1770(2) 0.0281(14) Uani 1 1 d . . . . .
C9 C 0.6058(6) 0.3123(5) 0.2023(2) 0.0208(15) Uani 1 1 d . . . . .
C10 C 0.5640(6) 0.3377(5) 0.2403(2) 0.0203(15) Uani 1 1 d . . . . .
C11 C 0.6360(6) 0.4403(5) 0.2495(2) 0.0258(16) Uani 1 1 d . . . . .
H11A H 0.633979 0.483603 0.273805 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4630(7) 0.2704(6) 0.2626(2) 0.0327(19) Uani 1 1 d . . . . .
H12 H 0.420123 0.204090 0.243413 0.039 Uiso 1 1 calc R . . . .
O19 O 0.3358(4) -0.1044(3) 0.92225(14) 0.0214(10) Uani 1 1 d . . . . .
O20 O 0.2945(4) -0.0741(3) 0.98816(14) 0.0205(10) Uani 1 1 d . . . . .
O21 O 0.7045(5) 0.0838(4) 0.86682(19) 0.0422(14) Uani 1 1 d . . . . .
O22 O 0.6287(5) 0.1875(4) 0.84358(18) 0.0431(14) Uani 1 1 d . . . . .
O23 O 0.4037(5) 0.0281(5) 0.80785(16) 0.0469(15) Uani 1 1 d . . . . .
O24 O 0.3175(5) 0.0587(5) 0.86201(18) 0.0474(15) Uani 1 1 d . . . . .
O61 O 0.5570(8) 0.7176(6) 0.1294(2) 0.075(2) Uani 1 1 d . . . . .
O62 O 0.6228(6) 0.6307(5) 0.17083(19) 0.0531(16) Uani 1 1 d . . . . .
O63 O 0.6650(6) 0.7389(5) 0.0452(2) 0.0619(19) Uani 1 1 d . . . . .
O64 O 0.4959(8) 0.6061(5) 0.0369(2) 0.086(3) Uani 1 1 d . . . . .
O65 O 0.8095(5) 0.5822(4) 0.04482(18) 0.0386(13) Uani 1 1 d . . . . .
O66 O 0.7713(4) 0.4290(4) 0.01716(15) 0.0292(12) Uani 1 1 d . . . . .
N16 N 0.6225(5) 0.1121(4) 0.86132(18) 0.0263(14) Uani 1 1 d . . . . .
N17 N 0.4017(5) 0.0483(5) 0.84708(19) 0.0279(14) Uani 1 1 d . . . . .
N18 N 0.4629(5) 0.1158(4) 0.99607(17) 0.0184(12) Uani 1 1 d . . . . .
N19 N 0.3505(5) -0.0483(4) 0.95638(17) 0.0171(12) Uani 1 1 d . . . . .
N20 N 0.5521(5) 0.2028(4) 0.98718(17) 0.0177(12) Uani 1 1 d . . . . .
H20 H 0.586272 0.257792 1.006399 0.021 Uiso 1 1 calc R . . . .
N26 N 0.4975(5) 0.3464(4) 0.08908(18) 0.0236(13) Uani 1 1 d . . . . .
H26 H 0.442007 0.288145 0.094607 0.028 Uiso 1 1 calc R . . . .
N27 N 0.5833(5) 0.3542(4) 0.06293(18) 0.0217(13) Uani 1 1 d . . . . .
N28 N 0.7484(5) 0.4903(5) 0.0402(2) 0.0270(14) Uani 1 1 d . . . . .
N29 N 0.5980(7) 0.6588(5) 0.0552(2) 0.0357(16) Uani 1 1 d . . . . .
N30 N 0.6023(6) 0.6585(5) 0.1351(2) 0.0322(15) Uani 1 1 d . . . . .
C17 C 0.4405(6) 0.0542(5) 0.95854(19) 0.0147(14) Uani 1 1 d . . . . .
C18 C 0.5122(5) 0.0995(4) 0.92581(19) 0.0132(13) Uani 1 1 d . . . . .
C19 C 0.5094(6) 0.0534(5) 0.8804(2) 0.0198(15) Uani 1 1 d . . . . .
H19 H 0.503349 -0.016996 0.882676 0.024 Uiso 1 1 calc R . . . .
C20 C 0.5834(6) 0.1972(5) 0.9463(2) 0.0201(15) Uani 1 1 d . . . . .
H20A H 0.643231 0.250192 0.933704 0.024 Uiso 1 1 calc R . . . .
C21 C 0.6461(6) 0.6221(5) 0.0960(2) 0.0234(16) Uani 1 1 d . . . . .
H21 H 0.737907 0.653709 0.100472 0.028 Uiso 1 1 calc R . . . .
C22 C 0.6020(6) 0.5099(5) 0.0908(2) 0.0219(15) Uani 1 1 d . . . . .
C23 C 0.5051(6) 0.4364(5) 0.1058(2) 0.0199(15) Uani 1 1 d . . . . .
H23 H 0.452670 0.447361 0.124717 0.024 Uiso 1 1 calc R . . . .
C24 C 0.6466(6) 0.4539(5) 0.0646(2) 0.0187(15) Uani 1 1 d . . . . .
O25 O 0.0012(6) 0.7132(5) 0.82591(19) 0.0524(17) Uani 1 1 d . . . . .
O26 O 0.1809(6) 0.8225(5) 0.81924(19) 0.0589(18) Uani 1 1 d . . . . .
O27 O 0.0748(8) 0.6285(5) 0.7428(3) 0.072(2) Uani 1 1 d . . . . .
O28 O -0.1058(7) 0.6170(5) 0.7155(2) 0.074(2) Uani 1 1 d . . . . .
O29 O 0.0554(5) 0.9696(4) 0.78929(16) 0.0386(14) Uani 1 1 d . . . . .
O30 O 0.2025(5) 1.1044(4) 0.77116(16) 0.0311(12) Uani 1 1 d . . . . .
N21 N 0.0767(7) 0.7685(5) 0.8047(2) 0.0348(16) Uani 1 1 d . . . . .
N22 N -0.0047(8) 0.6614(6) 0.7366(3) 0.052(2) Uani 1 1 d . . . . .
N23 N 0.1407(5) 1.0136(4) 0.76810(17) 0.0216(13) Uani 1 1 d . . . . .
N24 N 0.2443(5) 0.9900(4) 0.70921(17) 0.0201(12) Uani 1 1 d . . . . .
N25 N 0.2467(5) 0.9086(4) 0.68601(18) 0.0271(14) Uani 1 1 d . . . . .
H25A H 0.292257 0.913440 0.664719 0.033 Uiso 1 1 calc R . . . .
C5 C 0.0255(7) 0.7683(5) 0.7560(2) 0.0262(16) Uani 1 1 d . . . . .
H5 H -0.050270 0.781415 0.754242 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1179(6) 0.8419(5) 0.7323(2) 0.0224(16) Uani 1 1 d . . . . .
C7 C 0.1738(6) 0.8206(5) 0.6984(2) 0.0266(17) Uani 1 1 d . . . . .
H7A H 0.162340 0.755152 0.686136 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1674(6) 0.9482(5) 0.7371(2) 0.0198(15) Uani 1 1 d . . . . .
O31 O 0.2871(7) 1.0580(5) 0.2684(3) 0.093(3) Uani 1 1 d . . . . .
O32 O 0.1839(5) 0.9922(4) 0.2025(2) 0.0464(15) Uani 1 1 d . . . . .
O33 O 0.3338(6) 0.8780(5) 0.2609(2) 0.0615(18) Uani 1 1 d . . . . .
O34 O 0.2430(6) 0.8359(5) 0.3194(2) 0.0557(17) Uani 1 1 d . . . . .
O35 O -0.0857(4) 0.8225(3) 0.29734(15) 0.0281(12) Uani 1 1 d . . . . .
O36 O -0.2322(4) 0.6789(4) 0.26964(15) 0.0285(12) Uani 1 1 d . . . . .
N36 N -0.0153(5) 0.6785(4) 0.18101(18) 0.0233(13) Uani 1 1 d . . . . .
H36 H -0.020980 0.637340 0.157555 0.028 Uiso 1 1 calc R . . . .
N37 N -0.1052(5) 0.6605(4) 0.20630(17) 0.0219(13) Uani 1 1 d . . . . .
N38 N -0.1320(5) 0.7458(4) 0.27033(17) 0.0208(13) Uani 1 1 d . . . . .
N39 N 0.2532(6) 0.8687(5) 0.2847(3) 0.0459(19) Uani 1 1 d . . . . .
N40 N 0.2101(7) 0.9889(5) 0.2418(3) 0.0465(19) Uani 1 1 d . . . . .
C33 C 0.0830(6) 0.7642(5) 0.1947(2) 0.0234(16) Uani 1 1 d . . . . .
H33A H 0.155126 0.790615 0.181027 0.028 Uiso 1 1 calc R . . . .
C34 C 0.0607(6) 0.8074(5) 0.2321(2) 0.0218(15) Uani 1 1 d . . . . .
C35 C 0.1475(6) 0.8956(5) 0.2629(2) 0.0286(17) Uani 1 1 d . . . . .
H35 H 0.104170 0.910345 0.286847 0.034 Uiso 1 1 calc R . . . .
C36 C -0.0577(6) 0.7393(5) 0.2373(2) 0.0173(14) Uani 1 1 d . . . . .
O37 O 0.7632(5) 0.2328(4) 0.39702(16) 0.0337(13) Uani 1 1 d . . . . .
O38 O 0.6299(4) 0.2778(3) 0.42375(15) 0.0281(11) Uani 1 1 d . . . . .
O39 O 0.3181(6) 0.2336(5) 0.4339(2) 0.0544(17) Uani 1 1 d . . . . .
O40 O 0.2678(5) 0.0991(5) 0.38627(19) 0.0513(16) Uani 1 1 d . . . . .
O41 O 0.2287(5) 0.0441(4) 0.47934(18) 0.0411(14) Uani 1 1 d . . . . .
O42 O 0.3934(5) 0.0341(4) 0.51094(16) 0.0388(14) Uani 1 1 d . . . . .
N51 N 0.5008(5) -0.0462(4) 0.38498(17) 0.0201(13) Uani 1 1 d . . . . .
H51 H 0.490702 -0.105641 0.372302 0.024 Uiso 1 1 calc R . . . .
N52 N 0.5990(5) 0.0408(4) 0.38226(18) 0.0224(13) Uani 1 1 d . . . . .
N53 N 0.6636(5) 0.2146(4) 0.40924(17) 0.0222(13) Uani 1 1 d . . . . .
N54 N 0.3379(6) 0.0620(4) 0.4828(2) 0.0287(14) Uani 1 1 d . . . . .
N55 N 0.3269(6) 0.1561(5) 0.4204(2) 0.0359(16) Uani 1 1 d . . . . .
C45 C 0.4207(6) -0.0328(5) 0.4089(2) 0.0235(16) Uani 1 1 d . . . . .
H45 H 0.346052 -0.083879 0.414686 0.028 Uiso 1 1 calc R . . . .
C46 C 0.4663(6) 0.0683(5) 0.4234(2) 0.0181(14) Uani 1 1 d . . . . .
C47 C 0.5765(6) 0.1100(5) 0.4053(2) 0.0188(15) Uani 1 1 d . . . . .
C48 C 0.4129(6) 0.1245(5) 0.4499(2) 0.0241(16) Uani 1 1 d . . . . .
H48 H 0.480936 0.186511 0.466713 0.029 Uiso 1 1 calc R . . . .
O43 O -0.1855(4) 0.2493(3) 0.57956(15) 0.0242(11) Uani 1 1 d . . . . .
O44 O -0.1910(4) 0.1906(3) 0.51091(16) 0.0277(11) Uani 1 1 d . . . . .
O45 O 0.0006(6) 0.3768(5) 0.68606(18) 0.0510(16) Uani 1 1 d . . . . .
O46 O 0.0865(5) 0.3315(4) 0.63472(17) 0.0397(14) Uani 1 1 d . . . . .
O47 O 0.0132(5) 0.6066(4) 0.63274(18) 0.0353(13) Uani 1 1 d . . . . .
O48 O 0.1664(5) 0.5732(4) 0.65908(18) 0.0380(13) Uani 1 1 d . . . . .
N46 N 0.0633(5) 0.5499(4) 0.63862(18) 0.0231(13) Uani 1 1 d . . . . .
N47 N 0.0983(5) 0.4494(4) 0.50931(17) 0.0179(12) Uani 1 1 d . . . . .
H47 H 0.145908 0.477383 0.489369 0.021 Uiso 1 1 calc R . . . .
N48 N 0.0043(5) 0.3570(4) 0.50140(17) 0.0180(12) Uani 1 1 d . . . . .
N49 N -0.1480(5) 0.2550(4) 0.54307(18) 0.0203(13) Uani 1 1 d . . . . .
N50 N 0.0312(6) 0.3777(4) 0.6491(2) 0.0281(14) Uani 1 1 d . . . . .
C37 C 0.1117(6) 0.4942(5) 0.5508(2) 0.0212(15) Uani 1 1 d . . . . .
H37 H 0.173358 0.558549 0.563072 0.025 Uiso 1 1 calc R . . . .
C38 C 0.0204(6) 0.4306(4) 0.5724(2) 0.0156(14) Uani 1 1 d . . . . .
C39 C -0.0439(6) 0.3478(4) 0.5393(2) 0.0157(14) Uani 1 1 d . . . . .
C40 C -0.0075(6) 0.4426(5) 0.6183(2) 0.0213(15) Uani 1 1 d . . . . .
H40 H -0.097366 0.423933 0.617190 0.026 Uiso 1 1 calc R . . . .
O49 O 0.4871(4) 0.6967(4) 0.47184(16) 0.0302(12) Uani 1 1 d . . . . .
O50 O 0.2988(4) 0.6475(4) 0.48443(15) 0.0261(11) Uani 1 1 d . . . . .
O51 O 0.7363(5) 0.6516(4) 0.4584(2) 0.0473(16) Uani 1 1 d . . . . .
O52 O 0.6062(5) 0.5002(5) 0.46633(19) 0.0459(15) Uani 1 1 d . . . . .
O53 O 0.5552(6) 0.5733(5) 0.33274(19) 0.0573(18) Uani 1 1 d . . . . .
O54 O 0.6517(6) 0.5002(6) 0.37069(19) 0.0606(19) Uani 1 1 d . . . . .
N41 N 0.5923(5) 0.5497(4) 0.36758(19) 0.0271(14) Uani 1 1 d . . . . .
N42 N 0.6399(5) 0.5772(5) 0.44836(19) 0.0257(14) Uani 1 1 d . . . . .
N43 N 0.2384(5) 0.4019(4) 0.40464(18) 0.0212(13) Uani 1 1 d . . . . .
H43 H 0.174619 0.344274 0.395625 0.025 Uiso 1 1 calc R . . . .
N44 N 0.2356(5) 0.4738(4) 0.43320(16) 0.0166(12) Uani 1 1 d . . . . .
N45 N 0.3789(5) 0.6360(4) 0.46606(17) 0.0206(13) Uani 1 1 d . . . . .
C41 C 0.3479(6) 0.4258(5) 0.3909(2) 0.0193(15) Uani 1 1 d . . . . .
H41 H 0.368671 0.384599 0.370794 0.023 Uiso 1 1 calc R . . . .
C42 C 0.4248(6) 0.5216(5) 0.4114(2) 0.0191(15) Uani 1 1 d . . . . .
C43 C 0.3485(6) 0.5465(5) 0.4367(2) 0.0178(15) Uani 1 1 d . . . . .
C44 C 0.5538(6) 0.5840(5) 0.4090(2) 0.0196(15) Uani 1 1 d . . . . .
H44 H 0.565786 0.656190 0.408092 0.024 Uiso 1 1 calc R . . . .
O55 O 0.9579(6) -0.1417(5) 0.4506(2) 0.0568(18) Uani 1 1 d . . . . .
O56 O 1.0759(6) -0.1065(5) 0.3989(2) 0.0563(17) Uani 1 1 d . . . . .
O57 O 0.7143(5) -0.1077(4) 0.41470(19) 0.0434(14) Uani 1 1 d . . . . .
O58 O 0.7393(5) -0.2265(4) 0.37686(18) 0.0378(13) Uani 1 1 d . . . . .
O59 O 1.1342(4) 0.2079(3) 0.33308(15) 0.0291(12) Uani 1 1 d . . . . .
O60 O 1.0439(4) 0.0439(4) 0.32140(15) 0.0271(11) Uani 1 1 d . . . . .
N56 N 0.7741(5) -0.1401(5) 0.3942(2) 0.0276(14) Uani 1 1 d . . . . .
N57 N 0.9844(6) -0.1124(5) 0.4156(2) 0.0346(16) Uani 1 1 d . . . . .
N58 N 0.9748(5) 0.1816(4) 0.44087(18) 0.0222(13) Uani 1 1 d . . . . .
H58 H 0.972997 0.225865 0.461542 0.027 Uiso 1 1 calc R . . . .
N59 N 1.0347(5) 0.2084(4) 0.40633(17) 0.0164(12) Uani 1 1 d . . . . .
N60 N 1.0696(5) 0.1248(4) 0.34373(18) 0.0215(13) Uani 1 1 d . . . . .
C13 C 0.9034(6) -0.0710(5) 0.3894(2) 0.0210(15) Uani 1 1 d . . . . .
H13 H 0.912877 -0.077713 0.357105 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9426(6) 0.0374(5) 0.4041(2) 0.0207(15) Uani 1 1 d . . . . .
C15 C 0.9173(6) 0.0814(5) 0.4417(2) 0.0229(16) Uani 1 1 d . . . . .
H15 H 0.869052 0.047209 0.463342 0.027 Uiso 1 1 calc R . . . .
C16 C 1.0169(6) 0.1223(5) 0.3841(2) 0.0166(14) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O67 N31 C28 117.8(8) . . ?
O68 N31 O67 125.6(8) . . ?
O68 N31 C28 116.2(7) . . ?
O69 N32 O70 124.8(8) . . ?
O69 N32 C28 117.4(7) . . ?
O70 N32 C28 117.6(6) . . ?
N34 N33 C25 112.3(6) . . ?
C27 N34 N33 103.6(5) . . ?
O00A N35 O006 124.5(6) . . ?
O00A N35 C27 117.2(5) . . ?
O006 N35 C27 118.2(5) . . ?
N33 C25 C26 107.3(6) . . ?
C25 C26 C27 102.9(6) . . ?
C25 C26 C28 129.6(6) . . ?
C27 C26 C28 127.5(6) . . ?
N34 C27 N35 118.0(5) . . ?
N34 C27 C26 113.9(6) . . ?
C26 C27 N35 128.2(6) . . ?
N31 C28 N32 103.9(6) . . ?
C26 C28 N31 110.4(6) . . ?
C26 C28 N32 111.4(6) . . ?
O5 N1 C3 116.2(6) . . ?
O6 N1 O5 124.7(6) . . ?
O6 N1 C3 119.2(6) . . ?
C3 N2 N3 102.5(5) . . ?
C4 N3 N2 113.3(5) . . ?
O1 N4 O2 126.8(7) . . ?
O1 N4 C1 118.6(7) . . ?
O2 N4 C1 114.6(7) . . ?
O3 N5 C1 116.5(7) . . ?
O4 N5 O3 123.2(7) . . ?
O4 N5 C1 120.3(7) . . ?
N5 C1 N4 106.2(6) . . ?
C2 C1 N4 111.6(5) . . ?
C2 C1 N5 113.5(6) . . ?
C3 C2 C1 125.9(6) . . ?
C4 C2 C1 130.7(6) . . ?
C4 C2 C3 103.4(6) . . ?
N2 C3 N1 118.1(6) . . ?
N2 C3 C2 113.7(6) . . ?
C2 C3 N1 128.1(6) . . ?
N3 C4 C2 107.0(6) . . ?
C29 N11 N12 113.2(5) . . ?
C30 N12 N11 103.7(5) . . ?
O11 N13 O12 124.8(5) . . ?
O11 N13 C30 117.9(5) . . ?
O12 N13 C30 117.3(5) . . ?
O7 N14 C32 114.8(6) . . ?
O8 N14 O7 126.6(7) . . ?
O8 N14 C32 118.3(7) . . ?
O9 N15 C32 113.8(6) . . ?
O10 N15 O9 125.0(6) . . ?
O10 N15 C32 121.2(6) . . ?
N11 C29 C31 107.4(6) . . ?
N12 C30 N13 118.7(5) . . ?
N12 C30 C31 112.7(6) . . ?
C31 C30 N13 128.5(6) . . ?
C29 C31 C30 103.0(6) . . ?
C29 C31 C32 129.9(6) . . ?
C30 C31 C32 127.1(6) . . ?
N15 C32 N14 106.0(5) . . ?
N15 C32 C31 114.7(6) . . ?
C31 C32 N14 108.9(5) . . ?
C9 N6 N7 102.6(5) . . ?
C11 N7 N6 113.1(6) . . ?
O13 N8 C12 114.9(9) . . ?
O14 N8 O13 127.1(10) . . ?
O14 N8 C12 118.0(8) . . ?
O15 N9 C12 118.2(7) . . ?
O16 N9 O15 127.0(7) . . ?
O16 N9 C12 114.4(7) . . ?
O17 N10 C9 117.5(6) . . ?
O18 N10 O17 124.5(6) . . ?
O18 N10 C9 118.0(6) . . ?
N6 C9 N10 117.7(6) . . ?
N6 C9 C10 114.3(6) . . ?
C10 C9 N10 128.0(6) . . ?
C9 C10 C12 127.4(6) . . ?
C11 C10 C9 102.2(6) . . ?
C11 C10 C12 130.3(7) . . ?
N7 C11 C10 107.8(6) . . ?
N9 C12 N8 105.4(6) . . ?
C10 C12 N8 113.0(6) . . ?
C10 C12 N9 113.2(6) . . ?
O21 N16 O22 124.9(6) . . ?
O21 N16 C19 116.5(6) . . ?
O22 N16 C19 118.4(6) . . ?
O23 N17 O24 125.2(6) . . ?
O23 N17 C19 117.0(6) . . ?
O24 N17 C19 117.6(5) . . ?
C17 N18 N20 102.6(5) . . ?
O19 N19 C17 116.7(5) . . ?
O20 N19 O19 124.5(5) . . ?
O20 N19 C17 118.8(5) . . ?
C20 N20 N18 113.6(5) . . ?
C23 N26 N27 113.0(5) . . ?
C24 N27 N26 102.9(5) . . ?
O65 N28 O66 124.3(6) . . ?
O65 N28 C24 116.4(6) . . ?
O66 N28 C24 119.3(6) . . ?
O63 N29 O64 126.7(7) . . ?
O63 N29 C21 116.2(7) . . ?
O64 N29 C21 117.0(6) . . ?
O61 N30 O62 124.7(7) . . ?
O61 N30 C21 118.2(6) . . ?
O62 N30 C21 116.9(6) . . ?
N18 C17 N19 118.2(5) . . ?
N18 C17 C18 113.9(5) . . ?
C18 C17 N19 127.9(5) . . ?
C17 C18 C19 127.8(6) . . ?
C20 C18 C17 102.7(5) . . ?
C20 C18 C19 129.5(6) . . ?
N16 C19 N17 106.6(5) . . ?
C18 C19 N16 111.4(5) . . ?
C18 C19 N17 112.8(5) . . ?
N20 C20 C18 107.3(6) . . ?
N30 C21 N29 106.1(5) . . ?
C22 C21 N29 111.2(6) . . ?
C22 C21 N30 111.7(6) . . ?
C23 C22 C21 130.7(7) . . ?
C23 C22 C24 103.0(6) . . ?
C24 C22 C21 126.0(6) . . ?
N26 C23 C22 107.7(6) . . ?
N27 C24 N28 118.2(6) . . ?
N27 C24 C22 113.3(6) . . ?
C22 C24 N28 128.5(6) . . ?
O25 N21 C5 113.8(7) . . ?
O26 N21 O25 125.8(7) . . ?
O26 N21 C5 120.3(6) . . ?
O27 N22 C5 118.3(8) . . ?
O28 N22 O27 126.2(9) . . ?
O28 N22 C5 115.4(9) . . ?
O29 N23 C8 115.3(6) . . ?
O30 N23 O29 126.4(6) . . ?
O30 N23 C8 118.3(5) . . ?
C8 N24 N25 102.4(5) . . ?
C7 N25 N24 113.6(6) . . ?
N22 C5 N21 102.1(6) . . ?
C6 C5 N21 112.1(6) . . ?
C6 C5 N22 110.1(6) . . ?
C7 C6 C5 127.3(6) . . ?
C7 C6 C8 102.6(6) . . ?
C8 C6 C5 130.1(6) . . ?
N25 C7 C6 107.2(6) . . ?
N24 C8 N23 118.5(6) . . ?
N24 C8 C6 114.1(6) . . ?
C6 C8 N23 127.4(6) . . ?
C33 N36 N37 113.8(5) . . ?
C36 N37 N36 102.7(5) . . ?
O35 N38 C36 115.4(5) . . ?
O36 N38 O35 125.2(6) . . ?
O36 N38 C36 119.4(5) . . ?
O33 N39 C35 114.5(7) . . ?
O34 N39 O33 128.0(8) . . ?
O34 N39 C35 117.3(7) . . ?
O31 N40 C35 113.1(7) . . ?
O32 N40 O31 126.3(8) . . ?
O32 N40 C35 120.7(7) . . ?
N36 C33 C34 107.1(6) . . ?
C33 C34 C35 127.8(6) . . ?
C33 C34 C36 103.3(6) . . ?
C36 C34 C35 128.4(6) . . ?
N40 C35 N39 104.7(6) . . ?
C34 C35 N39 108.0(6) . . ?
C34 C35 N40 115.6(6) . . ?
N37 C36 N38 117.8(5) . . ?
N37 C36 C34 113.1(6) . . ?
C34 C36 N38 129.0(6) . . ?
C45 N51 N52 113.2(5) . . ?
C47 N52 N51 103.2(5) . . ?
O37 N53 C47 117.9(6) . . ?
O38 N53 O37 125.5(6) . . ?
O38 N53 C47 116.6(6) . . ?
O41 N54 C48 119.1(6) . . ?
O42 N54 O41 125.5(6) . . ?
O42 N54 C48 115.4(6) . . ?
O39 N55 O40 126.0(7) . . ?
O39 N55 C48 116.6(7) . . ?
O40 N55 C48 117.3(6) . . ?
N51 C45 C46 107.2(6) . . ?
C45 C46 C47 103.7(6) . . ?
C45 C46 C48 129.7(6) . . ?
C47 C46 C48 126.5(6) . . ?
N52 C47 N53 118.7(6) . . ?
N52 C47 C46 112.7(6) . . ?
C46 C47 N53 128.6(6) . . ?
N54 C48 N55 105.7(5) . . ?
C46 C48 N54 112.5(5) . . ?
C46 C48 N55 111.8(6) . . ?
O47 N46 O48 125.7(6) . . ?
O47 N46 C40 116.3(6) . . ?
O48 N46 C40 118.0(6) . . ?
C37 N47 N48 112.9(5) . . ?
C39 N48 N47 102.9(5) . . ?
O43 N49 C39 115.3(5) . . ?
O44 N49 O43 125.9(5) . . ?
O44 N49 C39 118.8(5) . . ?
O45 N50 C40 114.9(6) . . ?
O46 N50 O45 126.7(6) . . ?
O46 N50 C40 118.4(6) . . ?
N47 C37 C38 108.1(6) . . ?
C37 C38 C39 102.3(6) . . ?
C37 C38 C40 130.6(6) . . ?
C39 C38 C40 127.1(6) . . ?
N48 C39 N49 118.2(5) . . ?
N48 C39 C38 113.7(5) . . ?
C38 C39 N49 127.9(6) . . ?
N46 C40 N50 106.3(5) . . ?
C38 C40 N46 109.8(5) . . ?
C38 C40 N50 111.7(5) . . ?
O53 N41 C44 115.0(6) . . ?
O54 N41 O53 125.2(7) . . ?
O54 N41 C44 119.8(6) . . ?
O51 N42 C44 115.3(6) . . ?
O52 N42 O51 127.1(6) . . ?
O52 N42 C44 117.5(6) . . ?
N44 N43 C41 113.6(5) . . ?
N43 N44 C43 103.1(5) . . ?
O49 N45 C43 116.2(6) . . ?
O50 N45 O49 124.2(6) . . ?
O50 N45 C43 119.6(5) . . ?
N43 C41 C42 107.1(6) . . ?
C41 C42 C43 102.6(6) . . ?
C41 C42 C44 130.6(6) . . ?
C43 C42 C44 126.8(6) . . ?
N44 C43 N45 118.2(6) . . ?
N44 C43 C42 113.6(6) . . ?
C42 C43 N45 128.1(6) . . ?
N41 C44 N42 105.7(5) . . ?
C42 C44 N41 110.9(5) . . ?
C42 C44 N42 112.7(5) . . ?
O57 N56 O58 125.5(6) . . ?
O57 N56 C13 119.5(6) . . ?
O58 N56 C13 115.0(6) . . ?
O55 N57 O56 127.2(7) . . ?
O55 N57 C13 117.7(7) . . ?
O56 N57 C13 115.0(6) . . ?
N59 N58 C15 114.2(5) . . ?
C16 N59 N58 104.5(5) . . ?
O59 N60 C16 117.9(5) . . ?
O60 N60 O59 124.3(6) . . ?
O60 N60 C16 117.8(5) . . ?
N56 C13 N57 105.7(5) . . ?
C14 C13 N56 116.4(6) . . ?
C14 C13 N57 110.5(5) . . ?
C15 C14 C13 128.5(6) . . ?
C15 C14 C16 103.0(6) . . ?
C16 C14 C13 128.5(6) . . ?
N58 C15 C14 105.9(6) . . ?
N59 C16 N60 118.6(5) . . ?
N59 C16 C14 112.4(6) . . ?
C14 C16 N60 128.9(6) . . ?
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
O00A N35 1.224(7) . ?
O006 N35 1.232(7) . ?
O67 N31 1.232(9) . ?
O68 N31 1.182(9) . ?
O69 N32 1.203(9) . ?
O70 N32 1.226(9) . ?
N31 C28 1.508(10) . ?
N32 C28 1.530(10) . ?
N33 N34 1.330(7) . ?
N33 C25 1.342(9) . ?
N34 C27 1.300(8) . ?
N35 C27 1.455(8) . ?
C25 C26 1.358(10) . ?
C26 C27 1.384(9) . ?
C26 C28 1.497(9) . ?
O1 N4 1.212(9) . ?
O2 N4 1.215(8) . ?
O3 N5 1.232(9) . ?
O4 N5 1.185(8) . ?
O5 N1 1.229(7) . ?
O6 N1 1.217(7) . ?
N1 C3 1.442(8) . ?
N2 N3 1.356(7) . ?
N2 C3 1.322(8) . ?
N3 C4 1.341(9) . ?
N4 C1 1.517(9) . ?
N5 C1 1.500(9) . ?
C1 C2 1.478(9) . ?
C2 C3 1.401(9) . ?
C2 C4 1.368(9) . ?
O7 N14 1.242(9) . ?
O8 N14 1.201(8) . ?
O9 N15 1.228(7) . ?
O10 N15 1.184(8) . ?
O11 N13 1.221(7) . ?
O12 N13 1.232(7) . ?
N11 N12 1.339(7) . ?
N11 C29 1.325(8) . ?
N12 C30 1.308(8) . ?
N13 C30 1.437(8) . ?
N14 C32 1.524(9) . ?
N15 C32 1.494(8) . ?
C29 C31 1.369(9) . ?
C30 C31 1.408(9) . ?
C31 C32 1.502(9) . ?
O13 N8 1.218(10) . ?
O14 N8 1.180(10) . ?
O15 N9 1.239(9) . ?
O16 N9 1.236(9) . ?
O17 N10 1.243(8) . ?
O18 N10 1.214(7) . ?
N6 N7 1.351(8) . ?
N6 C9 1.317(8) . ?
N7 C11 1.327(9) . ?
N8 C12 1.550(12) . ?
N9 C12 1.494(9) . ?
N10 C9 1.448(9) . ?
C9 C10 1.396(9) . ?
C10 C11 1.379(9) . ?
C10 C12 1.480(9) . ?
O19 N19 1.229(6) . ?
O20 N19 1.225(6) . ?
O21 N16 1.211(7) . ?
O22 N16 1.221(7) . ?
O23 N17 1.211(7) . ?
O24 N17 1.214(8) . ?
O61 N30 1.194(8) . ?
O62 N30 1.205(8) . ?
O63 N29 1.196(8) . ?
O64 N29 1.201(9) . ?
O65 N28 1.227(7) . ?
O66 N28 1.234(7) . ?
N16 C19 1.487(8) . ?
N17 C19 1.521(8) . ?
N18 N20 1.353(7) . ?
N18 C17 1.335(8) . ?
N19 C17 1.438(8) . ?
N20 C20 1.339(8) . ?
N26 N27 1.345(8) . ?
N26 C23 1.338(8) . ?
N27 C24 1.330(8) . ?
N28 C24 1.432(9) . ?
N29 C21 1.514(9) . ?
N30 C21 1.502(9) . ?
C17 C18 1.401(8) . ?
C18 C19 1.485(8) . ?
C18 C20 1.391(9) . ?
C21 C22 1.487(9) . ?
C22 C23 1.369(9) . ?
C22 C24 1.400(9) . ?
O25 N21 1.216(8) . ?
O26 N21 1.194(8) . ?
O27 N22 1.230(10) . ?
O28 N22 1.204(10) . ?
O29 N23 1.241(7) . ?
O30 N23 1.215(7) . ?
N21 C5 1.529(9) . ?
N22 C5 1.509(10) . ?
N23 C8 1.449(9) . ?
N24 N25 1.353(8) . ?
N24 C8 1.310(8) . ?
N25 C7 1.328(8) . ?
C5 C6 1.483(9) . ?
C6 C7 1.373(10) . ?
C6 C8 1.404(9) . ?
O31 N40 1.227(9) . ?
O32 N40 1.204(9) . ?
O33 N39 1.242(9) . ?
O34 N39 1.173(9) . ?
O35 N38 1.230(7) . ?
O36 N38 1.204(7) . ?
N36 N37 1.344(7) . ?
N36 C33 1.329(8) . ?
N37 C36 1.322(8) . ?
N38 C36 1.438(8) . ?
N39 C35 1.561(10) . ?
N40 C35 1.478(10) . ?
C33 C34 1.367(9) . ?
C34 C35 1.474(9) . ?
C34 C36 1.404(9) . ?
O37 N53 1.225(7) . ?
O38 N53 1.223(7) . ?
O39 N55 1.223(8) . ?
O40 N55 1.233(8) . ?
O41 N54 1.224(8) . ?
O42 N54 1.207(7) . ?
N51 N52 1.353(7) . ?
N51 C45 1.335(9) . ?
N52 C47 1.323(9) . ?
N53 C47 1.444(8) . ?
N54 C48 1.505(9) . ?
N55 C48 1.512(9) . ?
C45 C46 1.368(9) . ?
C46 C47 1.407(9) . ?
C46 C48 1.480(9) . ?
O43 N49 1.233(7) . ?
O44 N49 1.218(7) . ?
O45 N50 1.215(7) . ?
O46 N50 1.214(7) . ?
O47 N46 1.209(7) . ?
O48 N46 1.225(7) . ?
N46 C40 1.495(8) . ?
N47 N48 1.348(7) . ?
N47 C37 1.342(8) . ?
N48 C39 1.333(8) . ?
N49 C39 1.444(8) . ?
N50 C40 1.520(8) . ?
C37 C38 1.378(9) . ?
C38 C39 1.409(8) . ?
C38 C40 1.483(9) . ?
O49 N45 1.229(7) . ?
O50 N45 1.228(7) . ?
O51 N42 1.216(7) . ?
O52 N42 1.206(7) . ?
O53 N41 1.215(8) . ?
O54 N41 1.200(8) . ?
N41 C44 1.509(8) . ?
N42 C44 1.521(8) . ?
N43 N44 1.331(7) . ?
N43 C41 1.343(8) . ?
N44 C43 1.331(8) . ?
N45 C43 1.422(8) . ?
C41 C42 1.383(9) . ?
C42 C43 1.400(9) . ?
C42 C44 1.462(9) . ?
O55 N57 1.191(8) . ?
O56 N57 1.239(9) . ?
O57 N56 1.210(8) . ?
O58 N56 1.216(7) . ?
O59 N60 1.227(7) . ?
O60 N60 1.227(7) . ?
N56 C13 1.503(9) . ?
N57 C13 1.509(9) . ?
N58 N59 1.323(7) . ?
N58 C15 1.338(8) . ?
N59 C16 1.311(8) . ?
N60 C16 1.432(8) . ?
C13 C14 1.474(9) . ?
C14 C15 1.395(9) . ?
C14 C16 1.415(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N33 H33 N24 0.88 2.01 2.834(8) 155.4 1_545 yes
N7 H7 N37 0.88 2.00 2.870(8) 168.8 1_655 yes
N26 H26 N12 0.88 2.01 2.867(8) 164.1 . yes
N25 H25A N52 0.88 2.00 2.862(8) 166.2 2_666 yes
N43 H43 N59 0.88 2.08 2.898(7) 153.3 1_455 yes
