#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:34:16 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242173.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_7242173
loop_
_publ_author_name
'Cheng, Yanfei'
'Chen, Xiang'
'Yang, Na'
'Zhang, Yazhou'
'Ma, Haixia'
'Guo, Zhaoqi'
_publ_section_title
;
 Sandwich-like low-sensitive nitroamine explosives stabilized by hydrogen
 bonds and π--π stacking interactions
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1953
_journal_page_last               1960
_journal_paper_doi               10.1039/D0CE01882A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(C8 H7 N14 O4), 3.5(H2 O), 2(H4 N)'
_chemical_formula_sum            'C16 H29 N30 O11.5'
_chemical_formula_weight         825.69
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.45(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.16(5)
_cell_length_b                   13.182(9)
_cell_length_c                   11.89(2)
_cell_measurement_reflns_used    6705
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.687
_cell_measurement_theta_min      3.767
_cell_volume                     3197(10)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18886
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.021
_diffrn_reflns_theta_min         3.473
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.7660.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0769
_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)+(0.1200P)²+5.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4140
_reflns_number_total             5793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01882a2.cif
_cod_data_source_block           20200806dl_0m_a
_cod_depositor_comments
'Adding full bibliography for 7242172--7242173.cif.'
_cod_original_cell_volume        3196(10)
_cod_original_formula_sum        'C16 H29 N30 O11.50'
_cod_database_code               7242173
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H11D-H30D
 2.2 with sigma of 0.02
 H29A-O10
 2.3 with sigma of 0.02
 O10-H29A
 2.2 with sigma of 0.02
 N17-O9
 2 with sigma of 0.02
 O9-O10
 2.8 with sigma of 0.02
 N30-H30D \\sim N30-H30B \\sim N30-H30A \\sim N30-H30C \\sim N29-H29C \\sim
N29-H29D \\sim N29-H29A ~
 N29-H29B
 with sigma of 0.02
3. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
4.a Free rotating group:
 O11(H11C,H11D), O10(H10A,H10B), O9(H9A,H9B), O12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 N18(H18), N4(H4), C10(H10), C12(H12), C3(H3), C5(H5)
4.c X=CH2 refined with riding coordinates:
 N19(H19A,H19B), N25(H25A,H25B), N11(H11A,H11B), N5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
O1 O 1.13401(13) 0.7989(2) 0.9283(2) 0.0359(6) Uani 1 1 d . . . . .
O2 O 1.22447(12) 0.7354(2) 1.0408(2) 0.0365(7) Uani 1 1 d . . . . .
O8 O 0.27442(13) 0.2677(2) 0.2143(2) 0.0366(7) Uani 1 1 d . . . . .
O6 O 0.65340(14) 0.2033(2) 0.7159(2) 0.0374(7) Uani 1 1 d . . . . .
O3 O 0.84295(14) 0.8055(2) 1.1739(2) 0.0402(7) Uani 1 1 d . . . . .
O4 O 0.75745(12) 0.7378(2) 1.0510(2) 0.0343(6) Uani 1 1 d . . . . .
O5 O 0.74295(12) 0.2710(2) 0.6905(2) 0.0353(7) Uani 1 1 d . . . . .
O7 O 0.35870(15) 0.1986(2) 0.1723(3) 0.0497(8) Uani 1 1 d . . . . .
O11 O 0.80460(15) 0.4584(2) 0.7226(3) 0.0455(7) Uani 1 1 d . . . . .
H11C H 0.838268 0.467212 0.694529 0.068 Uiso 1 1 d G . . . .
H11D H 0.795532 0.394056 0.712208 0.068 Uiso 1 1 d DG . . . .
N17 N 0.51009(15) 0.3815(2) 0.1505(2) 0.0288(7) Uani 1 1 d D . . . .
N18 N 0.47342(15) 0.3804(2) 0.0351(2) 0.0282(7) Uani 1 1 d . . . . .
H18 H 0.489977 0.384597 -0.025284 0.034 Uiso 1 1 calc R . . . .
N20 N 0.40418(14) 0.3673(2) 0.1391(2) 0.0262(7) Uani 1 1 d . . . . .
N21 N 0.34454(15) 0.3696(2) 0.1675(3) 0.0285(7) Uani 1 1 d . . . . .
N22 N 0.32626(15) 0.2745(3) 0.1840(2) 0.0316(7) Uani 1 1 d . . . . .
N19 N 0.36003(16) 0.3684(3) -0.0683(3) 0.0354(8) Uani 1 1 d . . . . .
H19A H 0.367502 0.371715 -0.137534 0.042 Uiso 1 1 calc R . . . .
H19B H 0.319601 0.362725 -0.062323 0.042 Uiso 1 1 calc R . . . .
N26 N 0.61456(14) 0.3693(2) 0.7731(2) 0.0247(7) Uani 1 1 d . . . . .
N27 N 0.67534(15) 0.3720(2) 0.7470(2) 0.0271(7) Uani 1 1 d . . . . .
N28 N 0.68989(15) 0.2789(2) 0.7183(2) 0.0293(7) Uani 1 1 d . . . . .
N25 N 0.65947(15) 0.3730(2) 0.9795(2) 0.0313(7) Uani 1 1 d . . . . .
H25A H 0.653026 0.378186 1.049394 0.038 Uiso 1 1 calc R . . . .
H25B H 0.699546 0.367028 0.971857 0.038 Uiso 1 1 calc R . . . .
N23 N 0.50927(15) 0.3818(2) 0.7630(2) 0.0276(7) Uani 1 1 d . . . . .
N24 N 0.54567(16) 0.3826(2) 0.8796(2) 0.0284(7) Uani 1 1 d . . . . .
N12 N 0.88561(15) 0.6357(2) 1.2524(2) 0.0252(7) Uani 1 1 d . . . . .
N13 N 0.82598(15) 0.6343(2) 1.1658(2) 0.0290(7) Uani 1 1 d . . . . .
N14 N 0.80976(15) 0.7300(2) 1.1324(2) 0.0295(7) Uani 1 1 d . . . . .
N11 N 0.83906(16) 0.6368(3) 1.4125(3) 0.0361(8) Uani 1 1 d . . . . .
H11A H 0.845123 0.633793 1.488599 0.043 Uiso 1 1 calc R . . . .
H11B H 0.799210 0.643585 1.366243 0.043 Uiso 1 1 calc R . . . .
N9 N 0.99060(15) 0.6197(2) 1.3457(2) 0.0261(7) Uani 1 1 d . . . . .
N10 N 0.95301(15) 0.6207(2) 1.4250(2) 0.0276(7) Uani 1 1 d . . . . .
N6 N 1.10037(15) 0.6329(2) 0.8299(2) 0.0288(7) Uani 1 1 d . . . . .
N7 N 1.16119(16) 0.6331(2) 0.9158(3) 0.0316(7) Uani 1 1 d . . . . .
N8 N 1.17263(15) 0.7255(2) 0.9602(2) 0.0294(7) Uani 1 1 d . . . . .
N5 N 1.14804(16) 0.6287(3) 0.6715(3) 0.0361(8) Uani 1 1 d . . . . .
H5A H 1.143312 0.623413 0.595944 0.043 Uiso 1 1 calc R . . . .
H5B H 1.187484 0.634212 0.719618 0.043 Uiso 1 1 calc R . . . .
N4 N 1.03324(15) 0.6206(2) 0.6545(2) 0.0289(7) Uani 1 1 d . . . . .
H4 H 1.017835 0.615791 0.578277 0.035 Uiso 1 1 calc R . . . .
N3 N 0.99612(16) 0.6215(2) 0.7354(2) 0.0290(7) Uani 1 1 d . . . . .
N16 N 0.44214(15) 0.3733(2) 0.3991(2) 0.0288(7) Uani 1 1 d . . . . .
N15 N 0.57655(15) 0.3650(3) 0.5140(3) 0.0340(8) Uani 1 1 d . . . . .
N2 N 0.92574(15) 0.6297(2) 1.0320(2) 0.0308(7) Uani 1 1 d . . . . .
N1 N 1.06049(15) 0.6371(2) 1.0495(2) 0.0302(7) Uani 1 1 d . . . . .
N30 N 0.78749(17) 0.5330(3) 0.9274(3) 0.0371(8) Uani 1 1 d D . . . .
H30A H 0.794(2) 0.477(3) 0.982(3) 0.056 Uiso 1 1 d DR . . . .
H30B H 0.814(2) 0.591(2) 0.954(4) 0.056 Uiso 1 1 d DR . . . .
H30C H 0.7428(12) 0.558(3) 0.910(4) 0.056 Uiso 1 1 d DR . . . .
H30D H 0.793(2) 0.505(3) 0.853(3) 0.056 Uiso 1 1 d DR . . . .
C11 C 0.48755(18) 0.3694(3) 0.3399(3) 0.0260(8) Uani 1 1 d . . . . .
C15 C 0.40998(18) 0.3720(3) 0.0277(3) 0.0277(8) Uani 1 1 d . . . . .
C6 C 1.03705(18) 0.6295(3) 0.8394(3) 0.0267(8) Uani 1 1 d . . . . .
C7 C 1.09586(18) 0.6282(3) 0.7129(3) 0.0267(8) Uani 1 1 d . . . . .
C4 C 0.97085(18) 0.6328(3) 1.1356(3) 0.0266(8) Uani 1 1 d . . . . .
C14 C 0.46726(18) 0.3725(3) 0.2120(3) 0.0264(8) Uani 1 1 d . . . . .
C9 C 0.88893(19) 0.6311(3) 1.3685(3) 0.0278(8) Uani 1 1 d . . . . .
C16 C 0.55107(18) 0.3739(3) 0.7009(3) 0.0246(8) Uani 1 1 d . . . . .
C8 C 0.94903(17) 0.6293(3) 1.2427(3) 0.0234(7) Uani 1 1 d . . . . .
C17 C 0.60872(18) 0.3742(3) 0.8855(3) 0.0251(8) Uani 1 1 d . . . . .
C2 C 1.01530(17) 0.6322(3) 0.9466(3) 0.0249(8) Uani 1 1 d . . . . .
C13 C 0.53082(18) 0.3702(3) 0.5731(3) 0.0249(8) Uani 1 1 d . . . . .
C10 C 0.55447(19) 0.3637(3) 0.3974(3) 0.0333(9) Uani 1 1 d . . . . .
H10 H 0.585226 0.358792 0.352247 0.040 Uiso 1 1 calc R . . . .
C12 C 0.46418(19) 0.3721(3) 0.5160(3) 0.0295(8) Uani 1 1 d . . . . .
H12 H 0.433301 0.372470 0.561157 0.035 Uiso 1 1 calc R . . . .
C3 C 0.94839(18) 0.6304(3) 0.9378(3) 0.0313(9) Uani 1 1 d . . . . .
H3 H 0.918146 0.629606 0.862727 0.038 Uiso 1 1 calc R . . . .
C5 C 1.03740(18) 0.6375(3) 1.1433(3) 0.0294(8) Uani 1 1 d . . . . .
H5 H 1.067603 0.641136 1.218339 0.035 Uiso 1 1 calc R . . . .
O10 O 0.7161(2) 0.4445(4) 0.4150(3) 0.0732(11) Uani 1 1 d D . . . .
H10A H 0.712171 0.384047 0.384486 0.110 Uiso 1 1 d G . . . .
H10B H 0.691962 0.482818 0.360731 0.110 Uiso 1 1 d G . . . .
O9 O 0.6085(3) 0.5059(5) 0.2290(6) 0.0610(18) Uani 0.5 1 d D . P . .
H9A H 0.642856 0.527437 0.209170 0.092 Uiso 0.5 1 d G . P . .
H9B H 0.596928 0.556796 0.265714 0.092 Uiso 0.5 1 d G . P . .
O12 O 0.89295(14) 0.5097(2) 0.6085(2) 0.0438(7) Uani 1 1 d . . . . .
H12A H 0.916995 0.456931 0.604762 0.066 Uiso 1 1 d G . . . .
H12B H 0.917686 0.547240 0.663144 0.066 Uiso 1 1 d G . . . .
N29 N 0.69713(17) 0.5695(3) 0.5916(3) 0.0402(8) Uani 1 1 d D . . . .
H29A H 0.6779(19) 0.566(3) 0.5097(18) 0.060 Uiso 1 1 d DR . . . .
H29B H 0.6597(17) 0.583(4) 0.621(4) 0.060 Uiso 1 1 d DR . . . .
H29C H 0.7286(19) 0.531(3) 0.648(3) 0.060 Uiso 1 1 d DR . . . .
H29D H 0.713(2) 0.636(2) 0.581(5) 0.060 Uiso 1 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
H11C O11 H11D 104.4 . . ?
C14 N17 N18 105.3(3) . . ?
N17 N18 H18 124.6 . . ?
C15 N18 N17 110.9(3) . . ?
C15 N18 H18 124.6 . . ?
C15 N20 N21 123.9(3) . . ?
C15 N20 C14 106.5(3) . . ?
C14 N20 N21 129.2(3) . . ?
N22 N21 N20 109.3(3) . . ?
O8 N22 N21 114.8(3) . . ?
O7 N22 O8 122.0(3) . . ?
O7 N22 N21 123.2(3) . . ?
H19A N19 H19B 120.0 . . ?
C15 N19 H19A 120.0 . . ?
C15 N19 H19B 120.0 . . ?
C16 N26 N27 131.0(3) . . ?
C17 N26 N27 122.6(3) . . ?
C17 N26 C16 106.0(3) . . ?
N28 N27 N26 108.7(3) . . ?
O6 N28 N27 123.6(3) . . ?
O5 N28 O6 121.0(3) . . ?
O5 N28 N27 115.3(3) . . ?
H25A N25 H25B 120.0 . . ?
C17 N25 H25A 120.0 . . ?
C17 N25 H25B 120.0 . . ?
C16 N23 N24 106.6(3) . . ?
C17 N24 N23 109.5(3) . . ?
C9 N12 N13 122.5(3) . . ?
C9 N12 C8 107.0(3) . . ?
C8 N12 N13 130.1(3) . . ?
N14 N13 N12 108.3(3) . . ?
O3 N14 O4 121.7(3) . . ?
O3 N14 N13 124.3(3) . . ?
O4 N14 N13 114.0(3) . . ?
H11A N11 H11B 120.0 . . ?
C9 N11 H11A 120.0 . . ?
C9 N11 H11B 120.0 . . ?
C8 N9 N10 105.7(3) . . ?
C9 N10 N9 110.2(3) . . ?
C6 N6 N7 131.3(3) . . ?
C7 N6 N7 122.5(3) . . ?
C7 N6 C6 106.0(3) . . ?
N8 N7 N6 108.9(3) . . ?
O1 N8 N7 123.6(3) . . ?
O2 N8 O1 121.0(3) . . ?
O2 N8 N7 115.4(3) . . ?
H5A N5 H5B 120.0 . . ?
C7 N5 H5A 120.0 . . ?
C7 N5 H5B 120.0 . . ?
N3 N4 H4 126.1 . . ?
C7 N4 H4 126.1 . . ?
C7 N4 N3 107.8(3) . . ?
C6 N3 N4 107.4(3) . . ?
C11 N16 C12 116.4(4) . . ?
C10 N15 C13 116.2(4) . . ?
C3 N2 C4 116.4(4) . . ?
C5 N1 C2 115.7(4) . . ?
H30A N30 H30B 116(4) . . ?
H30A N30 H30C 110(4) . . ?
H30A N30 H30D 107(4) . . ?
H30B N30 H30C 105(4) . . ?
H30B N30 H30D 112(4) . . ?
H30C N30 H30D 107(4) . . ?
N16 C11 C14 119.5(4) . . ?
N16 C11 C10 121.4(4) . . ?
C10 C11 C14 119.1(4) . . ?
N18 C15 N20 106.9(3) . . ?
N18 C15 N19 128.1(4) . . ?
N19 C15 N20 125.0(4) . . ?
N6 C6 C2 127.5(3) . . ?
N3 C6 N6 109.8(3) . . ?
N3 C6 C2 122.7(4) . . ?
N5 C7 N6 122.5(4) . . ?
N5 C7 N4 128.5(3) . . ?
N4 C7 N6 108.9(4) . . ?
N2 C4 C8 119.0(4) . . ?
N2 C4 C5 121.5(4) . . ?
C5 C4 C8 119.5(4) . . ?
N17 C14 N20 110.4(3) . . ?
N17 C14 C11 121.7(4) . . ?
N20 C14 C11 127.9(4) . . ?
N11 C9 N12 125.2(4) . . ?
N11 C9 N10 128.4(3) . . ?
N10 C9 N12 106.4(4) . . ?
N26 C16 C13 127.3(4) . . ?
N23 C16 N26 110.2(3) . . ?
N23 C16 C13 122.5(4) . . ?
N12 C8 C4 127.5(3) . . ?
N9 C8 N12 110.7(3) . . ?
N9 C8 C4 121.8(4) . . ?
N25 C17 N26 123.7(4) . . ?
N24 C17 N26 107.6(3) . . ?
N24 C17 N25 128.6(3) . . ?
N1 C2 C6 118.9(4) . . ?
N1 C2 C3 122.3(4) . . ?
C3 C2 C6 118.9(3) . . ?
N15 C13 C16 119.5(4) . . ?
N15 C13 C12 121.6(4) . . ?
C12 C13 C16 118.9(4) . . ?
N15 C10 C11 122.2(4) . . ?
N15 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
N16 C12 C13 122.2(4) . . ?
N16 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
N2 C3 C2 121.6(4) . . ?
N2 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
H10A O10 H10B 104.5 . . ?
H9A O9 H9B 104.5 . . ?
H12A O12 H12B 104.4 . . ?
H29A N29 H29B 102(4) . . ?
H29A N29 H29C 136(3) . . ?
H29A N29 H29D 89(4) . . ?
H29B N29 H29C 109(4) . . ?
H29B N29 H29D 103(4) . . ?
H29C N29 H29D 113(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N8 1.257(4) . ?
O2 N8 1.256(5) . ?
O8 N22 1.245(5) . ?
O6 N28 1.256(4) . ?
O3 N14 1.242(4) . ?
O4 N14 1.266(5) . ?
O5 N28 1.256(5) . ?
O7 N22 1.243(4) . ?
O11 H11C 0.8709 . ?
O11 H11D 0.8705 . ?
N17 N18 1.385(5) . ?
N17 C14 1.313(5) . ?
N18 H18 0.8800 . ?
N18 C15 1.326(6) . ?
N20 N21 1.391(5) . ?
N20 C15 1.363(5) . ?
N20 C14 1.386(6) . ?
N21 N22 1.341(4) . ?
N19 H19A 0.8800 . ?
N19 H19B 0.8800 . ?
N19 C15 1.334(6) . ?
N26 N27 1.401(5) . ?
N26 C16 1.389(6) . ?
N26 C17 1.376(5) . ?
N27 N28 1.332(4) . ?
N25 H25A 0.8800 . ?
N25 H25B 0.8800 . ?
N25 C17 1.328(6) . ?
N23 N24 1.395(5) . ?
N23 C16 1.298(5) . ?
N24 C17 1.321(6) . ?
N12 N13 1.400(5) . ?
N12 C9 1.364(5) . ?
N12 C8 1.380(6) . ?
N13 N14 1.339(4) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C9 1.299(6) . ?
N9 N10 1.386(5) . ?
N9 C8 1.309(5) . ?
N10 C9 1.350(6) . ?
N6 N7 1.414(6) . ?
N6 C6 1.375(6) . ?
N6 C7 1.370(5) . ?
N7 N8 1.325(4) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C7 1.323(6) . ?
N4 H4 0.8800 . ?
N4 N3 1.395(5) . ?
N4 C7 1.326(6) . ?
N3 C6 1.311(5) . ?
N16 C11 1.335(5) . ?
N16 C12 1.342(5) . ?
N15 C13 1.340(5) . ?
N15 C10 1.339(5) . ?
N2 C4 1.343(6) . ?
N2 C3 1.329(5) . ?
N1 C2 1.339(5) . ?
N1 C5 1.331(5) . ?
N30 H30A 0.97(2) . ?
N30 H30B 0.96(2) . ?
N30 H30C 0.97(2) . ?
N30 H30D 0.994(18) . ?
C11 C14 1.466(6) . ?
C11 C10 1.401(6) . ?
C6 C2 1.466(6) . ?
C4 C8 1.466(5) . ?
C4 C5 1.388(6) . ?
C16 C13 1.465(5) . ?
C2 C3 1.392(6) . ?
C13 C12 1.393(6) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
O10 H10A 0.8704 . ?
O10 H10B 0.8695 . ?
O9 H9A 0.8702 . ?
O9 H9B 0.8700 . ?
O12 H12A 0.8699 . ?
O12 H12B 0.8714 . ?
N29 H29A 0.95(2) . ?
N29 H29B 0.96(2) . ?
N29 H29C 0.96(2) . ?
N29 H29D 0.96(2) . ?
