#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:32:12 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062213.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_7062213
loop_
_publ_author_name
'Parakhin, Vladimir V.'
'Pokhvisneva, Galina V.'
'Ternikova, Tatyana V.'
'Shlykova, Nina I.'
'Samigullina, Aida I.'
'Nikitin, Sergei V.'
'Gordeev, Pavel B.'
'Smirnov, Gennady A.'
'Kon’kova, Tatyana S.'
'Lempert, David B.'
'Pivkina, Alla N.'
_publ_section_title
;
 Linking polynitro hexaazaisowurtzitane cages via an N,N'-methylene
 bridge: a promising strategy for designing energetic ensembles of CL-20
 derivatives and adjusting their properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2444
_journal_page_last               2455
_journal_paper_doi               10.1039/D2NJ05332B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C17 H18 N26 O28, 5(C2 H3 N)'
_chemical_formula_sum            'C27 H33 N31 O28'
_chemical_formula_weight         1239.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7058(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0971(2)
_cell_length_b                   11.66535(8)
_cell_length_c                   36.7954(3)
_cell_measurement_reflns_used    72632
_cell_measurement_temperature    100.1(1)
_cell_measurement_theta_max      77.8210
_cell_measurement_theta_min      2.4130
_cell_volume                     10882.72(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  23.00   0.50    0.30    --  -48.70  63.00 -22.00  172
  2  ω   -114.00 -33.00   0.50    0.30    --  -48.70 -63.00-159.00  162
  3  ω     41.00  68.00   0.50    0.30    --   48.70  63.00 -22.00   54
  4  ω      7.00  38.00   0.50    0.30    --   48.70 -63.00-159.00   62
  5  ω   -138.00-113.00   0.50    1.00    --  -86.25 -63.00-159.00   50
  6  ω    -68.00 -43.00   0.50    1.00    --  -86.25  63.00 -22.00   50
  7  ω     93.00 123.00   0.50    1.00    --  107.75  63.00 -22.00   60
  8  ω     37.00  62.00   0.50    1.00    --  107.75 -63.00-159.00   50
  9  ω   -107.00 -77.00   0.50    0.30    --  -48.70-125.00 -90.00   60
 10  ω    -25.00  22.00   0.50    0.30    --  -48.70  19.00 120.00   94
 11  ω    -46.00 -20.00   0.50    1.00    --  -86.25  45.00-180.00   52
 12  ω    -51.00 -26.00   0.50    1.00    --  -86.25  45.00 120.00   50
 13  ω     36.00  61.00   0.50    1.00    --  107.75 -61.00-120.00   50
 14  ω     97.00 133.00   0.50    1.00    --  107.75  44.00  88.45   72
 15  ω    146.00 178.00   0.50    1.00    --  107.75  15.00 -90.00   64
 16  ω     47.00 107.00   0.50    1.00    --  107.75-105.00  67.39  120
 17  ω     42.00 102.00   0.50    1.00    --  107.75 -95.00  30.00  120
 18  ω     47.00  90.00   0.50    1.00    --  107.75 -77.00-120.00   86
 19  ω    104.00 150.00   0.50    1.00    --  107.75  45.00 -30.00   92
 20  ω    121.00 168.00   0.50    1.00    --  107.75 125.00-150.00   94
 21  ω     40.00  71.00   0.50    1.00    --  107.75-108.00 106.23   62
 22  ω    119.00 178.00   0.50    1.00    --  107.75  15.00  60.00  118
 23  ω    126.00 178.00   0.50    1.00    --  107.75  61.00 -90.00  104
 24  ω     44.00  70.00   0.50    1.00    --  107.75 -61.00 -90.00   52
 25  ω     97.00 123.00   0.50    1.00    --  107.75  61.00 -90.00   52
 26  ω     40.00 109.00   0.50    1.00    --  107.75-114.00 -45.37  138
 27  ω     36.00  96.00   0.50    1.00    --  107.75 -93.00-116.93  120
 28  ω     36.00  69.00   0.50    1.00    --  107.75 -77.00 -60.00   66
 29  ω     72.00  98.00   0.50    1.00    --  107.75 -77.00 -60.00   52
 30  ω     99.00 124.00   0.50    1.00    --  107.75  15.00-120.00   50
 31  ω    120.00 157.00   0.50    1.00    --  107.75 101.00 128.85   74
 32  ω     51.00  93.00   0.50    1.00    --  107.75-127.00 -12.71   84
 33  ω     86.00 124.00   0.50    1.00    --  107.75  77.00 150.00   76
 34  ω    136.00 162.00   0.50    1.00    --  107.75  77.00 150.00   52
 35  ω     40.00  92.00   0.50    1.00    --  107.75 -95.00   0.00  104
 36  ω     77.00 104.00   0.50    1.00    --  107.75-108.00 106.23   54
 37  ω     88.00 121.00   0.50    1.00    --  107.75  77.00-180.00   66
 38  ω     41.00  80.00   0.50    1.00    --  107.75 -77.00  30.00   78
 39  ω     38.00  63.00   0.50    1.00    --  107.75 -61.00-180.00   50
 40  ω    134.00 160.00   0.50    1.00    --  107.75  44.00  88.45   52
 41  ω     98.00 175.00   0.50    1.00    --  107.75  30.00-180.00  154
 42  ω    134.00 161.00   0.50    1.00    --  107.75 125.00  30.00   54
 43  ω     51.00  77.00   0.50    1.00    --  107.75 -77.00  60.00   52
 44  ω     39.00  89.00   0.50    1.00    --  107.75 -77.00 150.00  100
 45  ω     45.00  71.00   0.50    1.00    --  107.75 -95.00  90.00   52
 46  ω     41.00  67.00   0.50    1.00    --  107.75-112.00   4.33   52
 47  ω     36.00  66.00   0.50    1.00    --  107.75 -61.00  30.00   60
 48  ω     40.00  66.00   0.50    1.00    --  107.75-125.00 -60.00   52
 49  ω    135.00 175.00   0.50    1.00    --  107.75  45.00-150.00   80
 50  ω    139.00 175.00   0.50    1.00    --  107.75  45.00 120.00   72
 51  ω    149.00 176.00   0.50    1.00    --  107.75 125.00 -30.00   54
 52  ω     95.00 121.00   0.50    1.00    --  107.75  77.00-150.00   52
 53  ω     43.00  69.00   0.50    1.00    --  107.75 -87.00 146.33   52
 54  ω    112.00 138.00   0.50    1.00    --  107.75  15.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0423772000
_diffrn_orient_matrix_UB_12      0.0010744000
_diffrn_orient_matrix_UB_13      -0.0371250000
_diffrn_orient_matrix_UB_21      -0.0292022000
_diffrn_orient_matrix_UB_22      0.0972989000
_diffrn_orient_matrix_UB_23      0.0150090000
_diffrn_orient_matrix_UB_31      0.0323047000
_diffrn_orient_matrix_UB_32      0.0892670000
_diffrn_orient_matrix_UB_33      -0.0159339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            150991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.807
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.064
_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     1559
_refine_ls_number_reflns         23017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+9.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20188
_reflns_number_total             23017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05332b2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7062208--7062213.cif.'
_cod_original_cell_volume        10882.72(14)
_cod_database_code               7062213
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C12H12N12O12
_chemical_oxdiff_usercomment     NSV2022
_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   0.921
_shelx_estimated_absorpt_t_min   0.770
_reflns_odcompleteness_completeness 93.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     86.18
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C24(H24A,H24B), C31(H31A,H31B),
 C33(H33A,H33B)
2.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.80560(5) 0.60646(13) 0.36414(4) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.78536(5) 0.52330(12) 0.30948(4) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.79026(6) 0.91653(14) 0.31660(4) 0.0338(3) Uani 1 1 d . . . . .
O4 O 0.78008(5) 0.79429(13) 0.27029(4) 0.0305(3) Uani 1 1 d . . . . .
O5 O 0.59780(5) 0.45897(12) 0.31807(4) 0.0292(3) Uani 1 1 d . . . . .
O6 O 0.65190(6) 0.42279(12) 0.28251(4) 0.0311(3) Uani 1 1 d . . . . .
O7 O 0.56307(6) 0.91531(14) 0.24287(4) 0.0357(3) Uani 1 1 d . . . . .
O8 O 0.62009(6) 0.86156(13) 0.21172(4) 0.0318(3) Uani 1 1 d . . . . .
O9 O 0.47258(6) 0.82541(14) 0.46842(4) 0.0344(3) Uani 1 1 d . . . . .
O10 O 0.40655(6) 0.89919(14) 0.42731(5) 0.0377(4) Uani 1 1 d . . . . .
O11 O 0.42120(6) 0.47657(13) 0.42301(4) 0.0323(3) Uani 1 1 d . . . . .
O12 O 0.36268(6) 0.60415(14) 0.39667(5) 0.0344(3) Uani 1 1 d . . . . .
O13 O 0.43928(6) 1.01319(12) 0.35149(5) 0.0349(3) Uani 1 1 d . . . . .
O14 O 0.51976(6) 0.99646(13) 0.34492(5) 0.0356(3) Uani 1 1 d . . . . .
O15 O 0.38114(5) 0.58489(14) 0.28188(4) 0.0307(3) Uani 1 1 d . . . . .
O16 O 0.45920(6) 0.55526(15) 0.27261(4) 0.0340(3) Uani 1 1 d . . . . .
O17 O 0.74215(9) 1.06941(16) 0.45523(5) 0.0532(5) Uani 1 1 d . . . . .
O18 O 0.81404(7) 0.98856(18) 0.44756(5) 0.0478(4) Uani 1 1 d . . . . .
O19 O 0.74727(8) 0.82146(17) 0.48270(5) 0.0470(4) Uani 1 1 d . . . . .
O20 O 0.75209(6) 0.70148(14) 0.43861(4) 0.0357(3) Uani 1 1 d . . . . .
O21 O 0.65041(6) 0.85718(15) 0.42705(5) 0.0412(4) Uani 1 1 d . . . . .
O22 O 0.66436(7) 1.00094(15) 0.39326(5) 0.0405(4) Uani 1 1 d . . . . .
O23 O 0.65295(7) 0.60648(16) 0.43444(5) 0.0474(4) Uani 1 1 d . . . . .
O24 O 0.60502(6) 0.46001(14) 0.41132(4) 0.0355(3) Uani 1 1 d . . . . .
O25 O 0.65578(7) 0.60036(17) 0.51818(5) 0.0524(5) Uani 1 1 d . . . . .
O26 O 0.59998(7) 0.72395(15) 0.48823(5) 0.0494(5) Uani 1 1 d . . . . .
O27 O 0.64046(7) 0.36774(16) 0.48321(6) 0.0484(4) Uani 1 1 d . . . . .
O28 O 0.57393(7) 0.40415(16) 0.50791(5) 0.0433(4) Uani 1 1 d . . . . .
N1 N 0.73191(6) 0.65491(14) 0.32410(4) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.71070(6) 0.84849(14) 0.29087(4) 0.0228(3) Uani 1 1 d . . . . .
N3 N 0.64555(6) 0.60144(13) 0.30372(4) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.62710(6) 0.79478(13) 0.27032(4) 0.0223(3) Uani 1 1 d . . . . .
N5 N 0.71171(6) 0.81894(13) 0.35784(4) 0.0225(3) Uani 1 1 d . . . . .
N6 N 0.61471(6) 0.76457(13) 0.33332(4) 0.0212(3) Uani 1 1 d . . . . .
N7 N 0.77660(6) 0.58907(14) 0.33326(5) 0.0234(3) Uani 1 1 d . . . . .
N8 N 0.76384(6) 0.85241(14) 0.29302(5) 0.0258(3) Uani 1 1 d . . . . .
N9 N 0.63179(6) 0.48531(14) 0.30166(5) 0.0245(3) Uani 1 1 d . . . . .
N10 N 0.60245(6) 0.86417(14) 0.23967(5) 0.0259(3) Uani 1 1 d . . . . .
N11 N 0.45713(6) 0.76518(14) 0.40935(5) 0.0242(3) Uani 1 1 d . . . . .
N12 N 0.43257(6) 0.57444(14) 0.37403(4) 0.0232(3) Uani 1 1 d . . . . .
N13 N 0.47786(6) 0.84037(13) 0.35666(5) 0.0234(3) Uani 1 1 d . . . . .
N14 N 0.45210(6) 0.65083(14) 0.32363(4) 0.0224(3) Uani 1 1 d . . . . .
N15 N 0.52083(6) 0.61275(13) 0.41480(4) 0.0228(3) Uani 1 1 d . . . . .
N16 N 0.54246(6) 0.69204(13) 0.35502(4) 0.0218(3) Uani 1 1 d . . . . .
N17 N 0.44518(7) 0.83722(15) 0.43683(5) 0.0292(4) Uani 1 1 d . . . . .
N18 N 0.40405(6) 0.55049(15) 0.39990(5) 0.0270(3) Uani 1 1 d . . . . .
N19 N 0.47915(7) 0.95905(14) 0.35154(5) 0.0288(3) Uani 1 1 d . . . . .
N20 N 0.42900(6) 0.59015(14) 0.29079(4) 0.0251(3) Uani 1 1 d . . . . .
N21 N 0.76675(8) 0.99511(17) 0.44360(5) 0.0372(4) Uani 1 1 d . . . . .
N22 N 0.74657(7) 0.79587(17) 0.45071(5) 0.0313(4) Uani 1 1 d . . . . .
N23 N 0.67823(7) 0.92018(15) 0.41392(5) 0.0304(4) Uani 1 1 d . . . . .
N24 N 0.61984(7) 0.53376(15) 0.43464(5) 0.0298(4) Uani 1 1 d . . . . .
N25 N 0.61841(7) 0.62889(17) 0.49363(5) 0.0353(4) Uani 1 1 d . . . . .
N26 N 0.60349(7) 0.42423(17) 0.48761(5) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.69136(7) 0.63511(16) 0.29015(5) 0.0213(3) Uani 1 1 d . . . . .
H1 H 0.701810 0.575328 0.273809 0.026 Uiso 1 1 calc R U . . .
C2 C 0.67976(7) 0.75562(16) 0.26975(5) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.684621 0.751971 0.243618 0.026 Uiso 1 1 calc R U . . .
C3 C 0.68948(7) 0.88070(16) 0.32390(5) 0.0226(4) Uani 1 1 d . . . . .
H3 H 0.692562 0.965247 0.328375 0.027 Uiso 1 1 calc R U . . .
C4 C 0.63019(7) 0.84555(16) 0.30864(5) 0.0219(3) Uani 1 1 d . . . . .
H4 H 0.607261 0.915147 0.306267 0.026 Uiso 1 1 calc R U . . .
C5 C 0.70729(7) 0.69762(16) 0.35393(5) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.722970 0.658805 0.378259 0.026 Uiso 1 1 calc R U . . .
C6 C 0.64773(7) 0.66311(15) 0.33925(5) 0.0210(3) Uani 1 1 d . . . . .
H6 H 0.636721 0.610941 0.357589 0.025 Uiso 1 1 calc R U . . .
C7 C 0.55872(7) 0.73467(16) 0.32213(5) 0.0225(4) Uani 1 1 d . . . . .
H7A H 0.537652 0.803002 0.311973 0.027 Uiso 1 1 calc R U . . .
H7B H 0.552936 0.674977 0.302453 0.027 Uiso 1 1 calc R U . . .
C8 C 0.43446(7) 0.79140(16) 0.37004(5) 0.0246(4) Uani 1 1 d . . . . .
H8 H 0.403830 0.845092 0.366727 0.029 Uiso 1 1 calc R U . . .
C9 C 0.41849(7) 0.67238(16) 0.34930(5) 0.0232(4) Uani 1 1 d . . . . .
H9 H 0.380306 0.670891 0.336085 0.028 Uiso 1 1 calc R U . . .
C10 C 0.52737(7) 0.78350(16) 0.37698(5) 0.0225(3) Uani 1 1 d . . . . .
H10 H 0.556456 0.841075 0.383780 0.027 Uiso 1 1 calc R U . . .
C11 C 0.51357(7) 0.73461(16) 0.41333(5) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.536055 0.771557 0.436121 0.028 Uiso 1 1 calc R U . . .
C12 C 0.50327(7) 0.60346(16) 0.34602(5) 0.0212(3) Uani 1 1 d . . . . .
H12 H 0.515871 0.540820 0.331746 0.025 Uiso 1 1 calc R U . . .
C13 C 0.49061(7) 0.55365(16) 0.38259(5) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.498218 0.469574 0.384634 0.026 Uiso 1 1 calc R U . . .
C14 C 0.75426(7) 0.86974(17) 0.38590(5) 0.0253(4) Uani 1 1 d . . . . .
H14A H 0.765533 0.942134 0.376102 0.030 Uiso 1 1 calc R U . . .
H14B H 0.784813 0.816898 0.391294 0.030 Uiso 1 1 calc R U . . .
C15 C 0.73678(8) 0.89435(17) 0.42227(6) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.53194(7) 0.55477(17) 0.45062(5) 0.0247(4) Uani 1 1 d . . . . .
H16A H 0.513777 0.479650 0.447780 0.030 Uiso 1 1 calc R U . . .
H16B H 0.517891 0.600929 0.468652 0.030 Uiso 1 1 calc R U . . .
C17 C 0.59167(8) 0.53603(17) 0.46619(5) 0.0264(4) Uani 1 1 d . . . . .
O31 O 1.08845(5) 0.73918(12) 0.57423(4) 0.0277(3) Uani 1 1 d . . . . .
O32 O 1.14719(5) 0.61630(13) 0.60364(4) 0.0300(3) Uani 1 1 d . . . . .
O33 O 1.09726(6) 0.32739(13) 0.57559(4) 0.0303(3) Uani 1 1 d . . . . .
O34 O 1.03446(6) 0.41085(13) 0.53428(4) 0.0293(3) Uani 1 1 d . . . . .
O35 O 1.13180(5) 0.65450(12) 0.71789(4) 0.0253(3) Uani 1 1 d . . . . .
O36 O 1.05500(5) 0.69369(12) 0.72833(4) 0.0252(3) Uani 1 1 d . . . . .
O37 O 1.06069(6) 0.22287(11) 0.65238(4) 0.0285(3) Uani 1 1 d . . . . .
O38 O 0.98088(6) 0.25198(12) 0.65901(4) 0.0279(3) Uani 1 1 d . . . . .
O39 O 0.70094(6) 0.63196(14) 0.62747(4) 0.0350(3) Uani 1 1 d . . . . .
O40 O 0.71446(6) 0.70611(14) 0.68335(4) 0.0375(4) Uani 1 1 d . . . . .
O41 O 0.72015(6) 0.29665(14) 0.67861(4) 0.0325(3) Uani 1 1 d . . . . .
O42 O 0.72290(5) 0.43416(14) 0.71936(4) 0.0315(3) Uani 1 1 d . . . . .
O43 O 0.90127(6) 0.78951(12) 0.68457(4) 0.0309(3) Uani 1 1 d . . . . .
O44 O 0.84144(6) 0.81591(12) 0.71633(4) 0.0331(3) Uani 1 1 d . . . . .
O45 O 0.94192(5) 0.33158(12) 0.75768(4) 0.0286(3) Uani 1 1 d . . . . .
O46 O 0.88069(5) 0.37708(12) 0.78618(4) 0.0256(3) Uani 1 1 d . . . . .
O47 O 0.93074(6) 0.83682(13) 0.49463(4) 0.0350(3) Uani 1 1 d . . . . .
O48 O 0.86714(7) 0.87468(16) 0.52233(5) 0.0463(4) Uani 1 1 d . . . . .
O49 O 0.90212(6) 0.51519(13) 0.51765(4) 0.0310(3) Uani 1 1 d . . . . .
O50 O 0.84757(6) 0.64265(16) 0.48762(4) 0.0405(4) Uani 1 1 d . . . . .
O51 O 0.90892(6) 0.78232(13) 0.59410(4) 0.0321(3) Uani 1 1 d . . . . .
O52 O 0.85612(6) 0.64091(15) 0.57203(4) 0.0381(4) Uani 1 1 d . . . . .
O53 O 0.86031(7) 0.38444(16) 0.57008(5) 0.0439(4) Uani 1 1 d . . . . .
O54 O 0.84960(7) 0.23794(15) 0.60397(5) 0.0409(4) Uani 1 1 d . . . . .
O55 O 0.75770(6) 0.52918(15) 0.55756(4) 0.0375(3) Uani 1 1 d . . . . .
O56 O 0.76097(9) 0.40787(19) 0.51361(5) 0.0567(5) Uani 1 1 d . . . . .
O57 O 0.77216(10) 0.16258(18) 0.54256(6) 0.0628(6) Uani 1 1 d . . . . .
O58 O 0.69911(8) 0.23581(18) 0.55121(5) 0.0515(5) Uani 1 1 d . . . . .
N31 N 1.07819(6) 0.65759(12) 0.62634(4) 0.0182(3) Uani 1 1 d . . . . .
N32 N 1.04885(6) 0.46564(13) 0.59329(4) 0.0190(3) Uani 1 1 d . . . . .
N33 N 1.05818(6) 0.59135(12) 0.67786(4) 0.0176(3) Uani 1 1 d . . . . .
N34 N 1.02678(6) 0.40088(12) 0.64657(4) 0.0178(3) Uani 1 1 d . . . . .
N35 N 0.98898(6) 0.62621(12) 0.58653(4) 0.0182(3) Uani 1 1 d . . . . .
N36 N 0.96622(6) 0.55832(12) 0.64692(4) 0.0170(3) Uani 1 1 d . . . . .
N37 N 1.10621(6) 0.67105(13) 0.59951(4) 0.0221(3) Uani 1 1 d . . . . .
N38 N 1.06057(6) 0.39425(14) 0.56616(4) 0.0234(3) Uani 1 1 d . . . . .
N39 N 1.08350(6) 0.65311(13) 0.70980(4) 0.0198(3) Uani 1 1 d . . . . .
N40 N 1.02243(6) 0.28309(13) 0.65222(4) 0.0221(3) Uani 1 1 d . . . . .
N41 N 0.77050(6) 0.57523(14) 0.67095(4) 0.0228(3) Uani 1 1 d . . . . .
N42 N 0.79604(6) 0.38153(14) 0.70420(4) 0.0213(3) Uani 1 1 d . . . . .
N43 N 0.85458(6) 0.63988(13) 0.69543(4) 0.0205(3) Uani 1 1 d . . . . .
N44 N 0.87676(6) 0.44742(13) 0.72842(4) 0.0190(3) Uani 1 1 d . . . . .
N45 N 0.79943(6) 0.41647(14) 0.63863(4) 0.0212(3) Uani 1 1 d . . . . .
N46 N 0.89364(6) 0.48489(13) 0.66732(4) 0.0185(3) Uani 1 1 d . . . . .
N47 N 0.72610(6) 0.64462(15) 0.65968(5) 0.0281(3) Uani 1 1 d . . . . .
N48 N 0.74323(6) 0.37083(15) 0.70020(4) 0.0259(3) Uani 1 1 d . . . . .
N49 N 0.86565(7) 0.75770(14) 0.69844(5) 0.0257(3) Uani 1 1 d . . . . .
N50 N 0.90071(6) 0.37800(13) 0.75949(4) 0.0210(3) Uani 1 1 d . . . . .
N51 N 0.90332(7) 0.81658(16) 0.51627(5) 0.0316(4) Uani 1 1 d . . . . .
N52 N 0.88555(6) 0.61230(16) 0.51161(4) 0.0276(3) Uani 1 1 d . . . . .
N53 N 0.89058(6) 0.71013(15) 0.57083(5) 0.0267(3) Uani 1 1 d . . . . .
N54 N 0.83388(7) 0.31749(16) 0.58302(5) 0.0327(4) Uani 1 1 d . . . . .
N55 N 0.76305(7) 0.43555(17) 0.54589(5) 0.0328(4) Uani 1 1 d . . . . .
N56 N 0.74617(9) 0.23414(18) 0.55411(5) 0.0413(5) Uani 1 1 d . . . . .
C18 C 1.07124(7) 0.44162(15) 0.63267(5) 0.0182(3) Uani 1 1 d . . . . .
H18 H 1.100429 0.384097 0.636383 0.022 Uiso 1 1 calc R U . . .
C19 C 1.09036(7) 0.56095(14) 0.65207(5) 0.0178(3) Uani 1 1 d . . . . .
H19 H 1.128677 0.558972 0.664924 0.021 Uiso 1 1 calc R U . . .
C20 C 0.99335(7) 0.50444(15) 0.58897(5) 0.0184(3) Uani 1 1 d . . . . .
H20 H 0.969781 0.467721 0.566593 0.022 Uiso 1 1 calc R U . . .
C21 C 0.97894(7) 0.46235(15) 0.62575(5) 0.0182(3) Uani 1 1 d . . . . .
H21 H 0.948406 0.408214 0.619503 0.022 Uiso 1 1 calc R U . . .
C22 C 1.02090(7) 0.68522(14) 0.61812(5) 0.0175(3) Uani 1 1 d . . . . .
H22 H 1.015376 0.769888 0.615307 0.021 Uiso 1 1 calc R U . . .
C23 C 1.00755(6) 0.64239(14) 0.65523(5) 0.0169(3) Uani 1 1 d . . . . .
H23 H 0.996581 0.708460 0.668971 0.020 Uiso 1 1 calc R U . . .
C24 C 0.94859(7) 0.52138(15) 0.67991(5) 0.0187(3) Uani 1 1 d . . . . .
H24A H 0.951484 0.585387 0.697946 0.022 Uiso 1 1 calc R U . . .
H24B H 0.970655 0.457054 0.692379 0.022 Uiso 1 1 calc R U . . .
C25 C 0.80800(7) 0.59750(16) 0.70618(5) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.794137 0.653688 0.722018 0.026 Uiso 1 1 calc R U . . .
C26 C 0.82229(7) 0.47775(16) 0.72661(5) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.814876 0.478185 0.752056 0.025 Uiso 1 1 calc R U . . .
C27 C 0.85769(7) 0.58109(15) 0.66020(5) 0.0191(3) Uani 1 1 d . . . . .
H27 H 0.868907 0.636578 0.642864 0.023 Uiso 1 1 calc R U . . .
C28 C 0.79994(7) 0.53880(16) 0.64289(5) 0.0212(3) Uani 1 1 d . . . . .
H28 H 0.785285 0.576944 0.618279 0.025 Uiso 1 1 calc R U . . .
C29 C 0.87877(7) 0.39907(15) 0.69061(5) 0.0187(3) Uani 1 1 d . . . . .
H29 H 0.904047 0.333343 0.693817 0.022 Uiso 1 1 calc R U . . .
C30 C 0.82131(7) 0.35613(16) 0.67270(5) 0.0204(3) Uani 1 1 d . . . . .
H30 H 0.821291 0.271710 0.667983 0.024 Uiso 1 1 calc R U . . .
C31 C 0.97554(7) 0.68274(16) 0.55052(5) 0.0205(3) Uani 1 1 d . . . . .
H31A H 0.986873 0.634304 0.531758 0.025 Uiso 1 1 calc R U . . .
H31B H 0.994701 0.756509 0.552161 0.025 Uiso 1 1 calc R U . . .
C32 C 0.91575(7) 0.70520(16) 0.53766(5) 0.0234(4) Uani 1 1 d . . . . .
C33 C 0.75765(7) 0.36232(18) 0.61090(5) 0.0245(4) Uani 1 1 d . . . . .
H33A H 0.726393 0.413167 0.605289 0.029 Uiso 1 1 calc R U . . .
H33B H 0.747395 0.289680 0.621158 0.029 Uiso 1 1 calc R U . . .
C34 C 0.77504(8) 0.33724(18) 0.57455(5) 0.0284(4) Uani 1 1 d . . . . .
N60 N -0.00407(10) -0.04447(17) 0.56783(7) 0.0489(5) Uani 1 1 d . . . . .
C60 C 0.03755(10) -0.00908(18) 0.57990(7) 0.0360(5) Uani 1 1 d . . . . .
C61 C 0.08994(10) 0.03525(19) 0.59488(7) 0.0388(5) Uani 1 1 d . . . . .
H61A H 0.096753 0.098665 0.579196 0.058 Uiso 1 1 calc R U . . .
H61B H 0.115867 -0.025720 0.595179 0.058 Uiso 1 1 calc R U . . .
H61C H 0.092762 0.062919 0.620425 0.058 Uiso 1 1 calc R U . . .
N61 N 0.93895(11) -0.10914(18) 0.82928(6) 0.0525(6) Uani 1 1 d . . . . .
C62 C 0.92547(11) -0.04251(19) 0.80653(7) 0.0408(5) Uani 1 1 d . . . . .
C63 C 0.90808(14) 0.0415(2) 0.77727(7) 0.0558(7) Uani 1 1 d . . . . .
H63A H 0.880870 0.090268 0.783606 0.084 Uiso 1 1 calc R U . . .
H63B H 0.893513 0.002237 0.753530 0.084 Uiso 1 1 calc R U . . .
H63C H 0.938094 0.088975 0.774871 0.084 Uiso 1 1 calc R U . . .
N62 N 0.22486(14) 0.8601(2) 0.62671(8) 0.0683(8) Uani 1 1 d . . . . .
C64 C 0.23079(12) 0.8173(2) 0.65545(9) 0.0481(6) Uani 1 1 d . . . . .
C65 C 0.23882(15) 0.7631(3) 0.69179(10) 0.0647(8) Uani 1 1 d . . . . .
H65A H 0.235390 0.679799 0.688615 0.097 Uiso 1 1 calc R U . . .
H65B H 0.212344 0.791131 0.704583 0.097 Uiso 1 1 calc R U . . .
H65C H 0.274172 0.781640 0.706754 0.097 Uiso 1 1 calc R U . . .
N63 N 0.97207(8) 0.24803(15) 0.57227(5) 0.0341(4) Uani 1 1 d . . . . .
C66 C 0.94697(9) 0.20620(17) 0.54621(6) 0.0302(4) Uani 1 1 d . . . . .
C67 C 0.91499(15) 0.1524(3) 0.51274(8) 0.0626(9) Uani 1 1 d . . . . .
H67A H 0.902263 0.211044 0.493673 0.094 Uiso 1 1 calc R U . . .
H67B H 0.884821 0.113650 0.518916 0.094 Uiso 1 1 calc R U . . .
H67C H 0.936364 0.096188 0.503090 0.094 Uiso 1 1 calc R U . . .
N64 N 0.87965(9) 0.11696(17) 0.68985(6) 0.0412(5) Uani 1 1 d . . . . .
C68 C 0.89637(9) 0.07169(18) 0.66779(6) 0.0343(5) Uani 1 1 d . . . . .
C69 C 0.91730(11) 0.0152(2) 0.63909(7) 0.0426(5) Uani 1 1 d . . . . .
H69A H 0.924366 0.072637 0.621444 0.064 Uiso 1 1 calc R U . . .
H69B H 0.891494 -0.040362 0.625677 0.064 Uiso 1 1 calc R U . . .
H69C H 0.950131 -0.024524 0.650826 0.064 Uiso 1 1 calc R U . . .
N65 N 0.74070(17) 0.0874(2) 0.62380(9) 0.0864(11) Uani 1 1 d . . . . .
C70 C 0.74277(14) 0.0528(2) 0.65319(9) 0.0589(8) Uani 1 1 d . . . . .
C71 C 0.74619(15) 0.0096(3) 0.69047(10) 0.0629(8) Uani 1 1 d . . . . .
H71A H 0.750448 -0.073841 0.690629 0.094 Uiso 1 1 calc R U . . .
H71B H 0.713859 0.029139 0.698267 0.094 Uiso 1 1 calc R U . . .
H71C H 0.776575 0.044328 0.707826 0.094 Uiso 1 1 calc R U . . .
N66 N 0.71271(7) 0.43837(16) 0.36775(6) 0.0357(4) Uani 1 1 d . . . . .
C72 C 0.73154(9) 0.40054(19) 0.39629(6) 0.0326(4) Uani 1 1 d . . . . .
C73 C 0.75548(12) 0.3555(3) 0.43308(7) 0.0526(7) Uani 1 1 d . . . . .
H73A H 0.779990 0.293721 0.430832 0.079 Uiso 1 1 calc R U . . .
H73B H 0.727932 0.325459 0.444527 0.079 Uiso 1 1 calc R U . . .
H73C H 0.774718 0.416841 0.448784 0.079 Uiso 1 1 calc R U . . .
N67 N 0.53441(8) -0.01159(17) 0.43162(6) 0.0395(4) Uani 1 1 d . . . . .
C74 C 0.61138(10) 0.0810(3) 0.48050(8) 0.0480(6) Uani 1 1 d . . . . .
H74A H 0.643312 0.080388 0.470862 0.072 Uiso 1 1 calc R U . . .
H74B H 0.617756 0.037677 0.503960 0.072 Uiso 1 1 calc R U . . .
H74C H 0.602161 0.160296 0.485062 0.072 Uiso 1 1 calc R U . . .
C75 C 0.56836(9) 0.02882(18) 0.45332(6) 0.0324(4) Uani 1 1 d . . . . .
N69 N 0.79226(9) 0.80038(18) 0.62664(6) 0.0444(5) Uani 1 1 d . . . . .
C78 C 0.76754(11) 0.8332(2) 0.59918(7) 0.0398(5) Uani 1 1 d . . . . .
C79 C 0.7345(2) 0.8749(3) 0.56428(8) 0.0849(13) Uani 1 1 d . . . . .
H79A H 0.715507 0.810495 0.550107 0.127 Uiso 1 1 calc R U . . .
H79B H 0.756574 0.911985 0.549552 0.127 Uiso 1 1 calc R U . . .
H79C H 0.709085 0.930538 0.569611 0.127 Uiso 1 1 calc R U . . .
N70 N 0.48250(11) 0.71897(19) 0.56571(8) 0.0599(7) Uani 1 1 d . . . . .
C80 C 0.52397(12) 0.7569(2) 0.57331(8) 0.0480(6) Uani 1 1 d . . . . .
C81 C 0.57690(14) 0.8040(3) 0.58391(12) 0.0707(10) Uani 1 1 d . . . . .
H81A H 0.595160 0.789290 0.563971 0.106 Uiso 1 1 calc R U . . .
H81B H 0.596328 0.767577 0.607104 0.106 Uiso 1 1 calc R U . . .
H81C H 0.574954 0.886791 0.587820 0.106 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 '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
N7 N1 C1 121.80(15) . . ?
N7 N1 C5 119.92(15) . . ?
C1 N1 C5 109.58(14) . . ?
N8 N2 C2 118.66(15) . . ?
N8 N2 C3 120.55(15) . . ?
C2 N2 C3 110.73(14) . . ?
N9 N3 C1 117.66(14) . . ?
N9 N3 C6 118.27(14) . . ?
C1 N3 C6 107.99(14) . . ?
N10 N4 C2 114.95(14) . . ?
N10 N4 C4 115.65(14) . . ?
C2 N4 C4 107.14(14) . . ?
C3 N5 C14 119.74(15) . . ?
C5 N5 C3 113.78(15) . . ?
C5 N5 C14 120.50(15) . . ?
C4 N6 C6 112.75(14) . . ?
C4 N6 C7 113.05(14) . . ?
C6 N6 C7 111.48(15) . . ?
O1 N7 O2 126.01(16) . . ?
O1 N7 N1 116.02(15) . . ?
O2 N7 N1 117.85(15) . . ?
O3 N8 O4 126.29(16) . . ?
O3 N8 N2 116.90(16) . . ?
O4 N8 N2 116.76(16) . . ?
O5 N9 N3 115.02(15) . . ?
O6 N9 O5 126.70(16) . . ?
O6 N9 N3 118.14(15) . . ?
O7 N10 O8 126.02(17) . . ?
O7 N10 N4 116.00(16) . . ?
O8 N10 N4 117.78(15) . . ?
N17 N11 C8 118.73(15) . . ?
N17 N11 C11 117.09(15) . . ?
C8 N11 C11 107.89(14) . . ?
N18 N12 C9 119.84(15) . . ?
N18 N12 C13 120.80(15) . . ?
C9 N12 C13 110.71(14) . . ?
N19 N13 C8 118.67(15) . . ?
N19 N13 C10 117.62(15) . . ?
C8 N13 C10 107.95(14) . . ?
N20 N14 C9 116.28(14) . . ?
N20 N14 C12 115.55(14) . . ?
C9 N14 C12 107.61(14) . . ?
C11 N15 C13 113.79(15) . . ?
C11 N15 C16 119.58(15) . . ?
C13 N15 C16 118.65(15) . . ?
C10 N16 C7 112.46(15) . . ?
C12 N16 C7 112.63(14) . . ?
C12 N16 C10 112.67(14) . . ?
O9 N17 O10 126.68(17) . . ?
O9 N17 N11 115.99(16) . . ?
O10 N17 N11 117.13(17) . . ?
O11 N18 O12 126.61(17) . . ?
O11 N18 N12 117.33(16) . . ?
O12 N18 N12 116.02(17) . . ?
O13 N19 O14 126.55(17) . . ?
O13 N19 N13 117.78(16) . . ?
O14 N19 N13 115.45(16) . . ?
O15 N20 O16 126.32(17) . . ?
O15 N20 N14 117.45(15) . . ?
O16 N20 N14 115.99(15) . . ?
O17 N21 C15 118.84(19) . . ?
O18 N21 O17 127.7(2) . . ?
O18 N21 C15 113.45(19) . . ?
O19 N22 C15 116.12(18) . . ?
O20 N22 O19 127.39(19) . . ?
O20 N22 C15 116.49(16) . . ?
O21 N23 C15 117.98(17) . . ?
O22 N23 O21 127.18(19) . . ?
O22 N23 C15 114.78(17) . . ?
O23 N24 C17 117.95(18) . . ?
O24 N24 O23 126.92(19) . . ?
O24 N24 C17 115.08(17) . . ?
O25 N25 C17 117.32(19) . . ?
O26 N25 O25 126.6(2) . . ?
O26 N25 C17 116.10(17) . . ?
O27 N26 O28 128.2(2) . . ?
O27 N26 C17 117.97(18) . . ?
O28 N26 C17 113.82(18) . . ?
N1 C1 N3 103.80(14) . . ?
N1 C1 H1 112.4 . . ?
N1 C1 C2 106.52(14) . . ?
N3 C1 H1 112.4 . . ?
N3 C1 C2 108.72(14) . . ?
C2 C1 H1 112.4 . . ?
N2 C2 C1 112.67(15) . . ?
N2 C2 H2 111.3 . . ?
N4 C2 N2 99.47(14) . . ?
N4 C2 C1 110.27(14) . . ?
N4 C2 H2 111.3 . . ?
C1 C2 H2 111.3 . . ?
N2 C3 H3 110.5 . . ?
N2 C3 C4 99.60(14) . . ?
N5 C3 N2 115.34(15) . . ?
N5 C3 H3 110.5 . . ?
N5 C3 C4 109.87(15) . . ?
C4 C3 H3 110.5 . . ?
N4 C4 C3 105.41(14) . . ?
N4 C4 H4 109.7 . . ?
N6 C4 N4 111.81(15) . . ?
N6 C4 C3 110.33(15) . . ?
N6 C4 H4 109.7 . . ?
C3 C4 H4 109.7 . . ?
N1 C5 H5 110.7 . . ?
N1 C5 C6 103.06(14) . . ?
N5 C5 N1 111.68(15) . . ?
N5 C5 H5 110.7 . . ?
N5 C5 C6 109.81(14) . . ?
C6 C5 H5 110.7 . . ?
N3 C6 C5 104.81(13) . . ?
N3 C6 H6 110.0 . . ?
N6 C6 N3 111.49(15) . . ?
N6 C6 C5 110.29(14) . . ?
N6 C6 H6 110.0 . . ?
C5 C6 H6 110.0 . . ?
N6 C7 H7A 110.0 . . ?
N6 C7 H7B 110.0 . . ?
N16 C7 N6 108.34(14) . . ?
N16 C7 H7A 110.0 . . ?
N16 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N11 C8 H8 112.1 . . ?
N11 C8 C9 106.92(15) . . ?
N13 C8 N11 104.62(15) . . ?
N13 C8 H8 112.1 . . ?
N13 C8 C9 108.46(15) . . ?
C9 C8 H8 112.1 . . ?
N12 C9 N14 99.71(14) . . ?
N12 C9 C8 112.77(15) . . ?
N12 C9 H9 111.5 . . ?
N14 C9 C8 109.41(14) . . ?
N14 C9 H9 111.5 . . ?
C8 C9 H9 111.5 . . ?
N13 C10 H10 110.1 . . ?
N13 C10 C11 104.04(14) . . ?
N16 C10 N13 111.54(15) . . ?
N16 C10 H10 110.1 . . ?
N16 C10 C11 110.79(15) . . ?
C11 C10 H10 110.1 . . ?
N11 C11 C10 104.48(15) . . ?
N11 C11 H11 110.5 . . ?
N15 C11 N11 111.12(15) . . ?
N15 C11 C10 109.68(15) . . ?
N15 C11 H11 110.5 . . ?
C10 C11 H11 110.5 . . ?
N14 C12 H12 110.0 . . ?
N14 C12 C13 105.46(13) . . ?
N16 C12 N14 110.76(15) . . ?
N16 C12 H12 110.0 . . ?
N16 C12 C13 110.58(15) . . ?
C13 C12 H12 110.0 . . ?
N12 C13 C12 99.66(14) . . ?
N12 C13 H13 110.4 . . ?
N15 C13 N12 115.36(15) . . ?
N15 C13 C12 110.11(15) . . ?
N15 C13 H13 110.4 . . ?
C12 C13 H13 110.4 . . ?
N5 C14 H14A 109.4 . . ?
N5 C14 H14B 109.4 . . ?
N5 C14 C15 111.10(15) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N21 C15 N22 104.15(16) . . ?
N21 C15 C14 111.71(16) . . ?
N22 C15 C14 114.67(17) . . ?
N23 C15 N21 108.73(17) . . ?
N23 C15 N22 106.53(15) . . ?
N23 C15 C14 110.66(16) . . ?
N15 C16 H16A 109.3 . . ?
N15 C16 H16B 109.3 . . ?
N15 C16 C17 111.77(15) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N24 C17 N25 106.83(16) . . ?
N24 C17 N26 107.89(16) . . ?
N24 C17 C16 110.41(15) . . ?
N25 C17 C16 114.01(16) . . ?
N26 C17 N25 105.11(16) . . ?
N26 C17 C16 112.19(16) . . ?
N37 N31 C19 119.03(14) . . ?
N37 N31 C22 120.71(14) . . ?
C19 N31 C22 110.68(13) . . ?
N38 N32 C18 119.70(14) . . ?
N38 N32 C20 118.68(14) . . ?
C18 N32 C20 108.39(13) . . ?
N39 N33 C19 116.25(13) . . ?
N39 N33 C23 115.91(13) . . ?
C19 N33 C23 107.61(13) . . ?
N40 N34 C18 118.23(14) . . ?
N40 N34 C21 117.59(14) . . ?
C18 N34 C21 107.70(13) . . ?
C20 N35 C22 113.85(14) . . ?
C20 N35 C31 120.66(14) . . ?
C22 N35 C31 119.43(14) . . ?
C21 N36 C24 112.12(13) . . ?
C23 N36 C21 112.75(13) . . ?
C23 N36 C24 113.13(13) . . ?
O31 N37 N31 116.76(15) . . ?
O32 N37 O31 126.41(15) . . ?
O32 N37 N31 116.80(15) . . ?
O33 N38 O34 126.50(16) . . ?
O33 N38 N32 118.08(15) . . ?
O34 N38 N32 115.25(15) . . ?
O35 N39 N33 117.61(14) . . ?
O36 N39 O35 126.08(15) . . ?
O36 N39 N33 116.09(14) . . ?
O37 N40 O38 126.30(16) . . ?
O37 N40 N34 118.13(15) . . ?
O38 N40 N34 115.39(15) . . ?
N47 N41 C25 119.95(15) . . ?
N47 N41 C28 119.28(14) . . ?
C25 N41 C28 108.76(14) . . ?
N48 N42 C26 117.37(15) . . ?
N48 N42 C30 121.45(14) . . ?
C26 N42 C30 110.84(13) . . ?
N49 N43 C25 118.83(14) . . ?
N49 N43 C27 117.90(14) . . ?
C25 N43 C27 107.64(14) . . ?
N50 N44 C26 114.57(13) . . ?
N50 N44 C29 115.03(13) . . ?
C26 N44 C29 107.19(13) . . ?
C28 N45 C33 119.74(15) . . ?
C30 N45 C28 113.66(14) . . ?
C30 N45 C33 118.62(15) . . ?
C27 N46 C24 112.14(14) . . ?
C29 N46 C24 113.52(14) . . ?
C29 N46 C27 113.29(14) . . ?
O39 N47 O40 126.62(17) . . ?
O39 N47 N41 115.91(16) . . ?
O40 N47 N41 117.30(16) . . ?
O41 N48 N42 117.63(16) . . ?
O42 N48 O41 125.63(16) . . ?
O42 N48 N42 116.70(16) . . ?
O43 N49 O44 126.84(17) . . ?
O43 N49 N43 115.35(15) . . ?
O44 N49 N43 117.64(16) . . ?
O45 N50 N44 115.78(14) . . ?
O46 N50 O45 126.36(16) . . ?
O46 N50 N44 117.63(14) . . ?
O47 N51 O48 127.72(18) . . ?
O47 N51 C32 114.92(17) . . ?
O48 N51 C32 117.36(17) . . ?
O49 N52 C32 115.89(15) . . ?
O50 N52 O49 126.84(18) . . ?
O50 N52 C32 117.27(17) . . ?
O51 N53 O52 127.24(17) . . ?
O51 N53 C32 114.80(16) . . ?
O52 N53 C32 117.91(16) . . ?
O53 N54 O54 127.2(2) . . ?
O53 N54 C34 117.79(18) . . ?
O54 N54 C34 114.94(18) . . ?
O55 N55 O56 127.6(2) . . ?
O55 N55 C34 117.21(16) . . ?
O56 N55 C34 115.15(19) . . ?
O57 N56 C34 117.7(2) . . ?
O58 N56 O57 128.4(2) . . ?
O58 N56 C34 113.9(2) . . ?
N32 C18 H18 112.2 . . ?
N32 C18 C19 106.71(13) . . ?
N34 C18 N32 104.33(14) . . ?
N34 C18 H18 112.2 . . ?
N34 C18 C19 108.67(13) . . ?
C19 C18 H18 112.2 . . ?
N31 C19 C18 112.87(13) . . ?
N31 C19 H19 111.4 . . ?
N33 C19 N31 99.48(13) . . ?
N33 C19 C18 109.78(13) . . ?
N33 C19 H19 111.4 . . ?
C18 C19 H19 111.4 . . ?
N32 C20 H20 110.5 . . ?
N32 C20 C21 103.82(13) . . ?
N35 C20 N32 111.75(14) . . ?
N35 C20 H20 110.5 . . ?
N35 C20 C21 109.55(14) . . ?
C21 C20 H20 110.5 . . ?
N34 C21 C20 104.62(13) . . ?
N34 C21 H21 109.9 . . ?
N36 C21 N34 111.59(14) . . ?
N36 C21 C20 110.80(14) . . ?
N36 C21 H21 109.9 . . ?
C20 C21 H21 109.9 . . ?
N31 C22 H22 110.4 . . ?
N31 C22 C23 100.01(13) . . ?
N35 C22 N31 115.02(14) . . ?
N35 C22 H22 110.4 . . ?
N35 C22 C23 110.25(13) . . ?
C23 C22 H22 110.4 . . ?
N33 C23 C22 105.07(13) . . ?
N33 C23 H23 110.1 . . ?
N36 C23 N33 111.33(13) . . ?
N36 C23 C22 110.03(13) . . ?
N36 C23 H23 110.1 . . ?
C22 C23 H23 110.1 . . ?
N36 C24 N46 107.52(13) . . ?
N36 C24 H24A 110.2 . . ?
N36 C24 H24B 110.2 . . ?
N46 C24 H24A 110.2 . . ?
N46 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
N41 C25 N43 104.40(14) . . ?
N41 C25 H25 112.2 . . ?
N41 C25 C26 107.36(15) . . ?
N43 C25 H25 112.2 . . ?
N43 C25 C26 108.10(14) . . ?
C26 C25 H25 112.2 . . ?
N42 C26 C25 112.46(14) . . ?
N42 C26 H26 111.3 . . ?
N44 C26 N42 99.30(14) . . ?
N44 C26 C25 110.72(14) . . ?
N44 C26 H26 111.3 . . ?
C25 C26 H26 111.3 . . ?
N43 C27 H27 110.0 . . ?
N43 C27 C28 104.67(13) . . ?
N46 C27 N43 111.55(14) . . ?
N46 C27 H27 110.0 . . ?
N46 C27 C28 110.41(14) . . ?
C28 C27 H27 110.0 . . ?
N41 C28 C27 103.45(14) . . ?
N41 C28 H28 110.6 . . ?
N45 C28 N41 111.52(15) . . ?
N45 C28 C27 109.86(14) . . ?
N45 C28 H28 110.6 . . ?
C27 C28 H28 110.6 . . ?
N44 C29 H29 110.0 . . ?
N44 C29 C30 105.47(13) . . ?
N46 C29 N44 111.31(14) . . ?
N46 C29 H29 110.0 . . ?
N46 C29 C30 109.86(14) . . ?
C30 C29 H29 110.0 . . ?
N42 C30 C29 99.48(13) . . ?
N42 C30 H30 110.4 . . ?
N45 C30 N42 115.09(15) . . ?
N45 C30 C29 110.69(14) . . ?
N45 C30 H30 110.4 . . ?
C29 C30 H30 110.4 . . ?
N35 C31 H31A 109.3 . . ?
N35 C31 H31B 109.3 . . ?
N35 C31 C32 111.52(14) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
N51 C32 N52 105.45(14) . . ?
N51 C32 N53 107.78(15) . . ?
N51 C32 C31 112.45(15) . . ?
N52 C32 C31 113.84(15) . . ?
N53 C32 N52 105.83(14) . . ?
N53 C32 C31 111.02(14) . . ?
N45 C33 H33A 109.3 . . ?
N45 C33 H33B 109.3 . . ?
N45 C33 C34 111.54(15) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N54 C34 N55 106.65(16) . . ?
N54 C34 N56 109.99(18) . . ?
N54 C34 C33 110.14(15) . . ?
N56 C34 N55 104.72(15) . . ?
N56 C34 C33 111.52(16) . . ?
C33 C34 N55 113.58(17) . . ?
N60 C60 C61 179.7(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N61 C62 C63 179.5(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N62 C64 C65 179.4(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N63 C66 C67 179.7(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N64 C68 C69 179.0(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N65 C70 C71 179.1(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N66 C72 C73 178.4(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
N67 C75 C74 179.4(3) . . ?
N69 C78 C79 178.4(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N70 C80 C81 178.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
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 N7 1.224(2) . ?
O2 N7 1.225(2) . ?
O3 N8 1.227(2) . ?
O4 N8 1.227(2) . ?
O5 N9 1.225(2) . ?
O6 N9 1.216(2) . ?
O7 N10 1.218(2) . ?
O8 N10 1.223(2) . ?
O9 N17 1.220(2) . ?
O10 N17 1.223(2) . ?
O11 N18 1.219(2) . ?
O12 N18 1.229(2) . ?
O13 N19 1.217(2) . ?
O14 N19 1.223(2) . ?
O15 N20 1.215(2) . ?
O16 N20 1.218(2) . ?
O17 N21 1.215(3) . ?
O18 N21 1.210(3) . ?
O19 N22 1.210(2) . ?
O20 N22 1.209(2) . ?
O21 N23 1.211(2) . ?
O22 N23 1.211(2) . ?
O23 N24 1.212(2) . ?
O24 N24 1.212(2) . ?
O25 N25 1.208(3) . ?
O26 N25 1.206(3) . ?
O27 N26 1.210(3) . ?
O28 N26 1.217(3) . ?
N1 N7 1.370(2) . ?
N1 C1 1.451(2) . ?
N1 C5 1.483(2) . ?
N2 N8 1.371(2) . ?
N2 C2 1.460(2) . ?
N2 C3 1.498(2) . ?
N3 N9 1.399(2) . ?
N3 C1 1.454(2) . ?
N3 C6 1.482(2) . ?
N4 N10 1.413(2) . ?
N4 C2 1.453(2) . ?
N4 C4 1.514(2) . ?
N5 C3 1.440(2) . ?
N5 C5 1.425(2) . ?
N5 C14 1.451(2) . ?
N6 C4 1.433(2) . ?
N6 C6 1.450(2) . ?
N6 C7 1.463(2) . ?
N11 N17 1.405(2) . ?
N11 C8 1.459(3) . ?
N11 C11 1.488(2) . ?
N12 N18 1.369(2) . ?
N12 C9 1.453(2) . ?
N12 C13 1.492(2) . ?
N13 N19 1.399(2) . ?
N13 C8 1.454(2) . ?
N13 C10 1.487(2) . ?
N14 N20 1.407(2) . ?
N14 C9 1.455(2) . ?
N14 C12 1.499(2) . ?
N15 C11 1.433(2) . ?
N15 C13 1.435(2) . ?
N15 C16 1.448(2) . ?
N16 C7 1.461(2) . ?
N16 C10 1.448(2) . ?
N16 C12 1.436(2) . ?
N21 C15 1.523(3) . ?
N22 C15 1.534(3) . ?
N23 C15 1.516(3) . ?
N24 C17 1.514(3) . ?
N25 C17 1.532(3) . ?
N26 C17 1.517(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.589(3) . ?
C2 H2 1.0000 . ?
C3 H3 1.0000 . ?
C3 C4 1.570(2) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C5 C6 1.572(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.592(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C10 C11 1.573(3) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
C12 C13 1.571(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.540(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.544(3) . ?
O31 N37 1.228(2) . ?
O32 N37 1.224(2) . ?
O33 N38 1.220(2) . ?
O34 N38 1.224(2) . ?
O35 N39 1.225(2) . ?
O36 N39 1.217(2) . ?
O37 N40 1.220(2) . ?
O38 N40 1.224(2) . ?
O39 N47 1.220(2) . ?
O40 N47 1.221(2) . ?
O41 N48 1.231(2) . ?
O42 N48 1.225(2) . ?
O43 N49 1.219(2) . ?
O44 N49 1.221(2) . ?
O45 N50 1.220(2) . ?
O46 N50 1.217(2) . ?
O47 N51 1.213(2) . ?
O48 N51 1.225(3) . ?
O49 N52 1.214(2) . ?
O50 N52 1.213(2) . ?
O51 N53 1.215(2) . ?
O52 N53 1.217(2) . ?
O53 N54 1.212(3) . ?
O54 N54 1.214(2) . ?
O55 N55 1.194(3) . ?
O56 N55 1.219(2) . ?
O57 N56 1.214(3) . ?
O58 N56 1.208(3) . ?
N31 N37 1.369(2) . ?
N31 C19 1.458(2) . ?
N31 C22 1.489(2) . ?
N32 N38 1.389(2) . ?
N32 C18 1.456(2) . ?
N32 C20 1.490(2) . ?
N33 N39 1.403(2) . ?
N33 C19 1.452(2) . ?
N33 C23 1.507(2) . ?
N34 N40 1.398(2) . ?
N34 C18 1.454(2) . ?
N34 C21 1.485(2) . ?
N35 C20 1.426(2) . ?
N35 C22 1.435(2) . ?
N35 C31 1.447(2) . ?
N36 C21 1.447(2) . ?
N36 C23 1.436(2) . ?
N36 C24 1.461(2) . ?
N41 N47 1.394(2) . ?
N41 C25 1.451(2) . ?
N41 C28 1.487(2) . ?
N42 N48 1.356(2) . ?
N42 C26 1.463(2) . ?
N42 C30 1.493(2) . ?
N43 N49 1.403(2) . ?
N43 C25 1.451(2) . ?
N43 C27 1.486(2) . ?
N44 N50 1.419(2) . ?
N44 C26 1.451(2) . ?
N44 C29 1.514(2) . ?
N45 C28 1.435(2) . ?
N45 C30 1.433(2) . ?
N45 C33 1.450(2) . ?
N46 C24 1.462(2) . ?
N46 C27 1.446(2) . ?
N46 C29 1.430(2) . ?
N51 C32 1.514(2) . ?
N52 C32 1.535(3) . ?
N53 C32 1.518(2) . ?
N54 C34 1.511(3) . ?
N55 C34 1.539(3) . ?
N56 C34 1.520(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.590(2) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C20 C21 1.567(2) . ?
C21 H21 1.0000 . ?
C22 H22 1.0000 . ?
C22 C23 1.569(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.588(3) . ?
C26 H26 1.0000 . ?
C27 H27 1.0000 . ?
C27 C28 1.570(2) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C29 C30 1.570(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.542(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.539(3) . ?
N60 C60 1.148(3) . ?
C60 C61 1.443(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N61 C62 1.136(3) . ?
C62 C63 1.447(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N62 C64 1.146(4) . ?
C64 C65 1.449(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N63 C66 1.135(3) . ?
C66 C67 1.456(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N64 C68 1.138(3) . ?
C68 C69 1.456(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N65 C70 1.144(4) . ?
C70 C71 1.444(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
N66 C72 1.138(3) . ?
C72 C73 1.449(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N67 C75 1.144(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.449(3) . ?
N69 C78 1.129(3) . ?
C78 C79 1.451(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N70 C80 1.141(4) . ?
C80 C81 1.451(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O17 N21 C15 N22 -103.1(2) . . . . ?
O17 N21 C15 N23 10.2(3) . . . . ?
O17 N21 C15 C14 132.6(2) . . . . ?
O18 N21 C15 N22 75.2(2) . . . . ?
O18 N21 C15 N23 -171.51(18) . . . . ?
O18 N21 C15 C14 -49.1(2) . . . . ?
O19 N22 C15 N21 37.9(2) . . . . ?
O19 N22 C15 N23 -76.9(2) . . . . ?
O19 N22 C15 C14 160.32(18) . . . . ?
O20 N22 C15 N21 -142.92(18) . . . . ?
O20 N22 C15 N23 102.23(19) . . . . ?
O20 N22 C15 C14 -20.5(2) . . . . ?
O21 N23 C15 N21 -118.2(2) . . . . ?
O21 N23 C15 N22 -6.5(2) . . . . ?
O21 N23 C15 C14 118.7(2) . . . . ?
O22 N23 C15 N21 64.4(2) . . . . ?
O22 N23 C15 N22 176.14(17) . . . . ?
O22 N23 C15 C14 -58.6(2) . . . . ?
O23 N24 C17 N25 -6.1(2) . . . . ?
O23 N24 C17 N26 -118.7(2) . . . . ?
O23 N24 C17 C16 118.4(2) . . . . ?
O24 N24 C17 N25 176.34(16) . . . . ?
O24 N24 C17 N26 63.8(2) . . . . ?
O24 N24 C17 C16 -59.2(2) . . . . ?
O25 N25 C17 N24 -88.8(2) . . . . ?
O25 N25 C17 N26 25.6(3) . . . . ?
O25 N25 C17 C16 148.9(2) . . . . ?
O26 N25 C17 N24 90.6(2) . . . . ?
O26 N25 C17 N26 -154.9(2) . . . . ?
O26 N25 C17 C16 -31.6(3) . . . . ?
O27 N26 C17 N24 17.1(3) . . . . ?
O27 N26 C17 N25 -96.6(2) . . . . ?
O27 N26 C17 C16 139.0(2) . . . . ?
O28 N26 C17 N24 -163.93(17) . . . . ?
O28 N26 C17 N25 82.3(2) . . . . ?
O28 N26 C17 C16 -42.1(2) . . . . ?
N1 C1 C2 N2 -1.94(19) . . . . ?
N1 C1 C2 N4 -112.08(16) . . . . ?
N1 C5 C6 N3 2.00(17) . . . . ?
N1 C5 C6 N6 -118.11(15) . . . . ?
N2 C3 C4 N4 2.21(17) . . . . ?
N2 C3 C4 N6 123.08(15) . . . . ?
N3 C1 C2 N2 109.36(16) . . . . ?
N3 C1 C2 N4 -0.8(2) . . . . ?
N5 C3 C4 N4 -119.30(15) . . . . ?
N5 C3 C4 N6 1.6(2) . . . . ?
N5 C5 C6 N3 121.12(15) . . . . ?
N5 C5 C6 N6 1.0(2) . . . . ?
N5 C14 C15 N21 -151.48(17) . . . . ?
N5 C14 C15 N22 90.33(19) . . . . ?
N5 C14 C15 N23 -30.2(2) . . . . ?
N7 N1 C1 N3 115.82(17) . . . . ?
N7 N1 C1 C2 -129.50(16) . . . . ?
N7 N1 C5 N5 112.16(18) . . . . ?
N7 N1 C5 C6 -130.02(16) . . . . ?
N8 N2 C2 N4 -171.93(15) . . . . ?
N8 N2 C2 C1 71.3(2) . . . . ?
N8 N2 C3 N5 -55.1(2) . . . . ?
N8 N2 C3 C4 -172.62(15) . . . . ?
N9 N3 C1 N1 -104.50(17) . . . . ?
N9 N3 C1 C2 142.39(15) . . . . ?
N9 N3 C6 N6 -125.25(16) . . . . ?
N9 N3 C6 C5 115.43(16) . . . . ?
N10 N4 C2 N2 91.29(17) . . . . ?
N10 N4 C2 C1 -150.14(15) . . . . ?
N10 N4 C4 N6 133.77(15) . . . . ?
N10 N4 C4 C3 -106.34(16) . . . . ?
N11 C8 C9 N12 -2.49(19) . . . . ?
N11 C8 C9 N14 -112.49(16) . . . . ?
N13 C8 C9 N12 109.82(17) . . . . ?
N13 C8 C9 N14 -0.2(2) . . . . ?
N13 C10 C11 N11 1.88(18) . . . . ?
N13 C10 C11 N15 121.05(15) . . . . ?
N14 C12 C13 N12 3.37(17) . . . . ?
N14 C12 C13 N15 -118.30(15) . . . . ?
N15 C16 C17 N24 -24.8(2) . . . . ?
N15 C16 C17 N25 95.44(19) . . . . ?
N15 C16 C17 N26 -145.23(16) . . . . ?
N16 C10 C11 N11 -118.10(15) . . . . ?
N16 C10 C11 N15 1.1(2) . . . . ?
N16 C12 C13 N12 123.15(15) . . . . ?
N16 C12 C13 N15 1.5(2) . . . . ?
N17 N11 C8 N13 104.37(17) . . . . ?
N17 N11 C8 C9 -140.70(16) . . . . ?
N17 N11 C11 N15 122.96(17) . . . . ?
N17 N11 C11 C10 -118.84(17) . . . . ?
N18 N12 C9 N14 -170.34(15) . . . . ?
N18 N12 C9 C8 73.7(2) . . . . ?
N18 N12 C13 N15 -57.9(2) . . . . ?
N18 N12 C13 C12 -175.72(15) . . . . ?
N19 N13 C8 N11 -103.82(18) . . . . ?
N19 N13 C8 C9 142.34(16) . . . . ?
N19 N13 C10 N16 -124.39(17) . . . . ?
N19 N13 C10 C11 116.14(17) . . . . ?
N20 N14 C9 N12 93.95(17) . . . . ?
N20 N14 C9 C8 -147.58(15) . . . . ?
N20 N14 C12 N16 130.14(16) . . . . ?
N20 N14 C12 C13 -110.20(16) . . . . ?
C1 N1 N7 O1 -173.36(16) . . . . ?
C1 N1 N7 O2 10.4(2) . . . . ?
C1 N1 C5 N5 -99.62(17) . . . . ?
C1 N1 C5 C6 18.19(18) . . . . ?
C1 N3 N9 O5 170.23(16) . . . . ?
C1 N3 N9 O6 -13.8(2) . . . . ?
C1 N3 C6 N6 97.95(16) . . . . ?
C1 N3 C6 C5 -21.37(18) . . . . ?
C2 N2 N8 O3 -165.99(16) . . . . ?
C2 N2 N8 O4 16.4(2) . . . . ?
C2 N2 C3 N5 89.83(18) . . . . ?
C2 N2 C3 C4 -27.66(18) . . . . ?
C2 N4 N10 O7 -166.71(16) . . . . ?
C2 N4 N10 O8 18.1(2) . . . . ?
C2 N4 C4 N6 -96.60(17) . . . . ?
C2 N4 C4 C3 23.29(18) . . . . ?
C3 N2 N8 O3 -23.7(2) . . . . ?
C3 N2 N8 O4 158.65(16) . . . . ?
C3 N2 C2 N4 42.37(17) . . . . ?
C3 N2 C2 C1 -74.39(18) . . . . ?
C3 N5 C5 N1 56.70(19) . . . . ?
C3 N5 C5 C6 -56.99(19) . . . . ?
C3 N5 C14 C15 114.87(18) . . . . ?
C4 N4 N10 O7 -41.0(2) . . . . ?
C4 N4 N10 O8 143.83(16) . . . . ?
C4 N4 C2 N2 -38.73(17) . . . . ?
C4 N4 C2 C1 79.83(17) . . . . ?
C4 N6 C6 N3 -60.46(19) . . . . ?
C4 N6 C6 C5 55.55(19) . . . . ?
C4 N6 C7 N16 -157.45(15) . . . . ?
C5 N1 N7 O1 -29.1(2) . . . . ?
C5 N1 N7 O2 154.66(16) . . . . ?
C5 N1 C1 N3 -31.69(18) . . . . ?
C5 N1 C1 C2 83.00(16) . . . . ?
C5 N5 C3 N2 -55.6(2) . . . . ?
C5 N5 C3 C4 55.94(19) . . . . ?
C5 N5 C14 C15 -94.0(2) . . . . ?
C6 N3 N9 O5 37.5(2) . . . . ?
C6 N3 N9 O6 -146.48(17) . . . . ?
C6 N3 C1 N1 32.60(18) . . . . ?
C6 N3 C1 C2 -80.51(17) . . . . ?
C6 N6 C4 N4 60.30(19) . . . . ?
C6 N6 C4 C3 -56.66(19) . . . . ?
C6 N6 C7 N16 74.31(18) . . . . ?
C7 N6 C4 N4 -67.28(18) . . . . ?
C7 N6 C4 C3 175.76(14) . . . . ?
C7 N6 C6 N3 67.94(18) . . . . ?
C7 N6 C6 C5 -176.05(14) . . . . ?
C7 N16 C10 N13 68.13(18) . . . . ?
C7 N16 C10 C11 -176.48(14) . . . . ?
C7 N16 C12 N14 -68.13(18) . . . . ?
C7 N16 C12 C13 175.33(14) . . . . ?
C8 N11 N17 O9 -166.36(17) . . . . ?
C8 N11 N17 O10 18.5(2) . . . . ?
C8 N11 C11 N15 -99.96(17) . . . . ?
C8 N11 C11 C10 18.24(18) . . . . ?
C8 N13 N19 O13 -13.9(3) . . . . ?
C8 N13 N19 O14 171.03(17) . . . . ?
C8 N13 C10 N16 97.99(17) . . . . ?
C8 N13 C10 C11 -21.48(18) . . . . ?
C9 N12 N18 O11 -171.09(16) . . . . ?
C9 N12 N18 O12 10.9(2) . . . . ?
C9 N12 C13 N15 89.73(19) . . . . ?
C9 N12 C13 C12 -28.09(18) . . . . ?
C9 N14 N20 O15 17.4(2) . . . . ?
C9 N14 N20 O16 -167.90(17) . . . . ?
C9 N14 C12 N16 -98.06(17) . . . . ?
C9 N14 C12 C13 21.60(18) . . . . ?
C10 N13 N19 O13 -146.99(18) . . . . ?
C10 N13 N19 O14 38.0(2) . . . . ?
C10 N13 C8 N11 33.28(18) . . . . ?
C10 N13 C8 C9 -80.55(18) . . . . ?
C10 N16 C7 N6 85.60(17) . . . . ?
C10 N16 C12 N14 60.39(19) . . . . ?
C10 N16 C12 C13 -56.15(19) . . . . ?
C11 N11 N17 O9 -34.0(2) . . . . ?
C11 N11 N17 O10 150.84(17) . . . . ?
C11 N11 C8 N13 -31.90(18) . . . . ?
C11 N11 C8 C9 83.03(17) . . . . ?
C11 N15 C13 N12 -56.2(2) . . . . ?
C11 N15 C13 C12 55.64(19) . . . . ?
C11 N15 C16 C17 -95.99(19) . . . . ?
C12 N14 N20 O15 144.98(17) . . . . ?
C12 N14 N20 O16 -40.3(2) . . . . ?
C12 N14 C9 N12 -37.46(17) . . . . ?
C12 N14 C9 C8 81.01(17) . . . . ?
C12 N16 C7 N6 -145.77(15) . . . . ?
C12 N16 C10 N13 -60.5(2) . . . . ?
C12 N16 C10 C11 54.92(19) . . . . ?
C13 N12 N18 O11 -26.4(2) . . . . ?
C13 N12 N18 O12 155.61(17) . . . . ?
C13 N12 C9 N14 41.68(18) . . . . ?
C13 N12 C9 C8 -74.26(18) . . . . ?
C13 N15 C11 N11 58.3(2) . . . . ?
C13 N15 C11 C10 -56.75(19) . . . . ?
C13 N15 C16 C17 116.99(18) . . . . ?
C14 N5 C3 N2 97.30(19) . . . . ?
C14 N5 C3 C4 -151.15(15) . . . . ?
C14 N5 C5 N1 -95.99(19) . . . . ?
C14 N5 C5 C6 150.32(15) . . . . ?
C16 N15 C11 N11 -90.27(19) . . . . ?
C16 N15 C11 C10 154.73(15) . . . . ?
C16 N15 C13 N12 92.7(2) . . . . ?
C16 N15 C13 C12 -155.52(15) . . . . ?
O47 N51 C32 N52 -84.1(2) . . . . ?
O47 N51 C32 N53 163.15(16) . . . . ?
O47 N51 C32 C31 40.5(2) . . . . ?
O48 N51 C32 N52 95.2(2) . . . . ?
O48 N51 C32 N53 -17.5(2) . . . . ?
O48 N51 C32 C31 -140.16(19) . . . . ?
O49 N52 C32 N51 157.77(16) . . . . ?
O49 N52 C32 N53 -88.16(19) . . . . ?
O49 N52 C32 C31 34.0(2) . . . . ?
O50 N52 C32 N51 -23.1(2) . . . . ?
O50 N52 C32 N53 90.97(19) . . . . ?
O50 N52 C32 C31 -146.83(17) . . . . ?
O51 N53 C32 N51 -65.6(2) . . . . ?
O51 N53 C32 N52 -178.08(15) . . . . ?
O51 N53 C32 C31 57.9(2) . . . . ?
O52 N53 C32 N51 116.56(19) . . . . ?
O52 N53 C32 N52 4.1(2) . . . . ?
O52 N53 C32 C31 -119.87(19) . . . . ?
O53 N54 C34 N55 7.1(2) . . . . ?
O53 N54 C34 N56 120.2(2) . . . . ?
O53 N54 C34 C33 -116.5(2) . . . . ?
O54 N54 C34 N55 -176.43(17) . . . . ?
O54 N54 C34 N56 -63.4(2) . . . . ?
O54 N54 C34 C33 59.9(2) . . . . ?
O55 N55 C34 N54 -99.1(2) . . . . ?
O55 N55 C34 N56 144.36(19) . . . . ?
O55 N55 C34 C33 22.5(2) . . . . ?
O56 N55 C34 N54 79.9(2) . . . . ?
O56 N55 C34 N56 -36.7(2) . . . . ?
O56 N55 C34 C33 -158.62(19) . . . . ?
O57 N56 C34 N54 -11.1(3) . . . . ?
O57 N56 C34 N55 103.1(2) . . . . ?
O57 N56 C34 C33 -133.6(2) . . . . ?
O58 N56 C34 N54 169.67(18) . . . . ?
O58 N56 C34 N55 -76.1(2) . . . . ?
O58 N56 C34 C33 47.2(3) . . . . ?
N31 C22 C23 N33 -3.01(15) . . . . ?
N31 C22 C23 N36 -122.95(14) . . . . ?
N32 C18 C19 N31 2.75(18) . . . . ?
N32 C18 C19 N33 112.74(15) . . . . ?
N32 C20 C21 N34 -1.80(16) . . . . ?
N32 C20 C21 N36 118.59(14) . . . . ?
N34 C18 C19 N31 -109.23(15) . . . . ?
N34 C18 C19 N33 0.76(18) . . . . ?
N35 C20 C21 N34 -121.30(14) . . . . ?
N35 C20 C21 N36 -0.91(19) . . . . ?
N35 C22 C23 N33 118.52(14) . . . . ?
N35 C22 C23 N36 -1.43(19) . . . . ?
N35 C31 C32 N51 144.82(15) . . . . ?
N35 C31 C32 N52 -95.33(17) . . . . ?
N35 C31 C32 N53 24.0(2) . . . . ?
N37 N31 C19 N33 171.59(14) . . . . ?
N37 N31 C19 C18 -72.12(19) . . . . ?
N37 N31 C22 N35 55.8(2) . . . . ?
N37 N31 C22 C23 173.83(14) . . . . ?
N38 N32 C18 N34 -108.30(16) . . . . ?
N38 N32 C18 C19 136.76(15) . . . . ?
N38 N32 C20 N35 -119.57(16) . . . . ?
N38 N32 C20 C21 122.45(15) . . . . ?
N39 N33 C19 N31 -93.95(15) . . . . ?
N39 N33 C19 C18 147.44(14) . . . . ?
N39 N33 C23 N36 -131.11(14) . . . . ?
N39 N33 C23 C22 109.81(15) . . . . ?
N40 N34 C18 N32 103.04(16) . . . . ?
N40 N34 C18 C19 -143.41(14) . . . . ?
N40 N34 C21 N36 125.02(15) . . . . ?
N40 N34 C21 C20 -115.12(15) . . . . ?
N41 C25 C26 N42 2.16(19) . . . . ?
N41 C25 C26 N44 112.24(15) . . . . ?
N43 C25 C26 N42 -109.94(16) . . . . ?
N43 C25 C26 N44 0.14(19) . . . . ?
N43 C27 C28 N41 -1.71(17) . . . . ?
N43 C27 C28 N45 -120.89(15) . . . . ?
N44 C29 C30 N42 -2.77(16) . . . . ?
N44 C29 C30 N45 118.73(15) . . . . ?
N45 C33 C34 N54 29.0(2) . . . . ?
N45 C33 C34 N55 -90.50(19) . . . . ?
N45 C33 C34 N56 151.45(18) . . . . ?
N46 C27 C28 N41 118.45(15) . . . . ?
N46 C27 C28 N45 -0.72(19) . . . . ?
N46 C29 C30 N42 -122.83(14) . . . . ?
N46 C29 C30 N45 -1.33(19) . . . . ?
N47 N41 C25 N43 -110.07(17) . . . . ?
N47 N41 C25 C26 135.33(16) . . . . ?
N47 N41 C28 N45 -117.92(18) . . . . ?
N47 N41 C28 C27 124.05(17) . . . . ?
N48 N42 C26 N44 171.70(14) . . . . ?
N48 N42 C26 C25 -71.20(19) . . . . ?
N48 N42 C30 N45 53.9(2) . . . . ?
N48 N42 C30 C29 172.20(16) . . . . ?
N49 N43 C25 N41 104.22(17) . . . . ?
N49 N43 C25 C26 -141.69(15) . . . . ?
N49 N43 C27 N46 124.13(16) . . . . ?
N49 N43 C27 C28 -116.46(16) . . . . ?
N50 N44 C26 N42 -90.45(16) . . . . ?
N50 N44 C26 C25 151.14(14) . . . . ?
N50 N44 C29 N46 -135.11(15) . . . . ?
N50 N44 C29 C30 105.79(15) . . . . ?
C18 N32 N38 O33 -14.4(2) . . . . ?
C18 N32 N38 O34 170.10(15) . . . . ?
C18 N32 C20 N35 99.46(16) . . . . ?
C18 N32 C20 C21 -18.52(17) . . . . ?
C18 N34 N40 O37 14.1(2) . . . . ?
C18 N34 N40 O38 -170.50(15) . . . . ?
C18 N34 C21 N36 -98.35(15) . . . . ?
C18 N34 C21 C20 21.51(17) . . . . ?
C19 N31 N37 O31 166.48(15) . . . . ?
C19 N31 N37 O32 -15.4(2) . . . . ?
C19 N31 C22 N35 -90.07(17) . . . . ?
C19 N31 C22 C23 27.98(16) . . . . ?
C19 N33 N39 O35 -15.9(2) . . . . ?
C19 N33 N39 O36 169.07(14) . . . . ?
C19 N33 C23 N36 96.81(15) . . . . ?
C19 N33 C23 C22 -22.27(16) . . . . ?
C20 N32 N38 O33 -150.93(16) . . . . ?
C20 N32 N38 O34 33.6(2) . . . . ?
C20 N32 C18 N34 32.21(17) . . . . ?
C20 N32 C18 C19 -82.73(15) . . . . ?
C20 N35 C22 N31 56.22(19) . . . . ?
C20 N35 C22 C23 -55.91(18) . . . . ?
C20 N35 C31 C32 94.41(19) . . . . ?
C21 N34 N40 O37 146.15(16) . . . . ?
C21 N34 N40 O38 -38.4(2) . . . . ?
C21 N34 C18 N32 -33.28(17) . . . . ?
C21 N34 C18 C19 80.28(16) . . . . ?
C21 N36 C23 N33 -59.81(17) . . . . ?
C21 N36 C23 C22 56.26(18) . . . . ?
C21 N36 C24 N46 -78.49(17) . . . . ?
C22 N31 N37 O31 23.4(2) . . . . ?
C22 N31 N37 O32 -158.49(16) . . . . ?
C22 N31 C19 N33 -41.92(16) . . . . ?
C22 N31 C19 C18 74.37(17) . . . . ?
C22 N35 C20 N32 -57.73(18) . . . . ?
C22 N35 C20 C21 56.76(18) . . . . ?
C22 N35 C31 C32 -114.64(17) . . . . ?
C23 N33 N39 O35 -143.84(15) . . . . ?
C23 N33 N39 O36 41.1(2) . . . . ?
C23 N33 C19 N31 37.94(16) . . . . ?
C23 N33 C19 C18 -80.67(16) . . . . ?
C23 N36 C21 N34 60.71(18) . . . . ?
C23 N36 C21 C20 -55.44(18) . . . . ?
C23 N36 C24 N46 152.64(14) . . . . ?
C24 N36 C21 N34 -68.36(17) . . . . ?
C24 N36 C21 C20 175.49(13) . . . . ?
C24 N36 C23 N33 68.74(17) . . . . ?
C24 N36 C23 C22 -175.19(13) . . . . ?
C24 N46 C27 N43 -69.84(17) . . . . ?
C24 N46 C27 C28 174.22(13) . . . . ?
C24 N46 C29 N44 69.47(18) . . . . ?
C24 N46 C29 C30 -174.09(14) . . . . ?
C25 N41 N47 O39 169.11(17) . . . . ?
C25 N41 N47 O40 -15.3(3) . . . . ?
C25 N41 C28 N45 99.44(17) . . . . ?
C25 N41 C28 C27 -18.59(18) . . . . ?
C25 N43 N49 O43 -171.02(16) . . . . ?
C25 N43 N49 O44 13.4(2) . . . . ?
C25 N43 C27 N46 -98.06(16) . . . . ?
C25 N43 C27 C28 21.35(17) . . . . ?
C26 N42 N48 O41 173.39(16) . . . . ?
C26 N42 N48 O42 -8.6(2) . . . . ?
C26 N42 C30 N45 -90.11(18) . . . . ?
C26 N42 C30 C29 28.16(17) . . . . ?
C26 N44 N50 O45 165.15(15) . . . . ?
C26 N44 N50 O46 -20.1(2) . . . . ?
C26 N44 C29 N46 96.21(16) . . . . ?
C26 N44 C29 C30 -22.89(17) . . . . ?
C27 N43 N49 O43 -37.9(2) . . . . ?
C27 N43 N49 O44 146.43(16) . . . . ?
C27 N43 C25 N41 -33.13(18) . . . . ?
C27 N43 C25 C26 80.95(16) . . . . ?
C27 N46 C24 N36 -78.62(17) . . . . ?
C27 N46 C29 N44 -59.95(18) . . . . ?
C27 N46 C29 C30 56.50(18) . . . . ?
C28 N41 N47 O39 30.7(3) . . . . ?
C28 N41 N47 O40 -153.79(18) . . . . ?
C28 N41 C25 N43 32.28(18) . . . . ?
C28 N41 C25 C26 -82.33(17) . . . . ?
C28 N45 C30 N42 56.5(2) . . . . ?
C28 N45 C30 C29 -55.29(19) . . . . ?
C28 N45 C33 C34 97.45(19) . . . . ?
C29 N44 N50 O45 40.2(2) . . . . ?
C29 N44 N50 O46 -144.98(15) . . . . ?
C29 N44 C26 N42 38.50(16) . . . . ?
C29 N44 C26 C25 -79.91(16) . . . . ?
C29 N46 C24 N36 151.39(14) . . . . ?
C29 N46 C27 N43 60.27(19) . . . . ?
C29 N46 C27 C28 -55.67(18) . . . . ?
C30 N42 N48 O41 31.6(2) . . . . ?
C30 N42 N48 O42 -150.46(17) . . . . ?
C30 N42 C26 N44 -42.64(17) . . . . ?
C30 N42 C26 C25 74.46(17) . . . . ?
C30 N45 C28 N41 -58.13(19) . . . . ?
C30 N45 C28 C27 55.97(18) . . . . ?
C30 N45 C33 C34 -115.59(18) . . . . ?
C31 N35 C20 N32 94.73(18) . . . . ?
C31 N35 C20 C21 -150.78(15) . . . . ?
C31 N35 C22 N31 -96.61(18) . . . . ?
C31 N35 C22 C23 151.27(14) . . . . ?
C33 N45 C28 N41 90.36(18) . . . . ?
C33 N45 C28 C27 -155.54(15) . . . . ?
C33 N45 C30 N42 -92.37(19) . . . . ?
C33 N45 C30 C29 155.84(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.069 0.250 26.7 0.0 ?
2 0.000 -0.069 0.750 26.7 0.0 ?
3 0.500 0.219 0.250 406.9 102.3 '5 C2H3N'
4 0.500 0.781 0.750 406.9 102.2 '5 C2H3N'
