#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:03:18 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062710.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_7062710
loop_
_publ_author_name
'Anitha, Ottoor'
'Aiswarya, Janardhanan'
'Thiruppathiraja, Thangaraj'
'Lakshmipathi, Senthilkumar'
'Małecki, Jan Grzegorz'
'Murugesapandian, Balasubramanian'
_publ_section_title
;
 An AIE active acidochromic pyrimidine-functionalized two-in-one
 fluorescent probe for selective relay detection of Al3+/Zn2+ and PPi with
 various detection applications
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18461
_journal_page_last               18475
_journal_paper_doi               10.1039/D3NJ03379A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C18 H16 N6 O2'
_chemical_formula_sum            'C18 H16 N6 O2'
_chemical_formula_weight         348.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-03-05 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2582(7)
_cell_length_b                   12.0267(8)
_cell_length_c                   30.804(2)
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.1800
_cell_measurement_theta_min      3.8410
_cell_volume                     3429.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  32.00   1.00   19.16    --  -11.62  77.00-150.00   57
  2  ω    -77.00  14.00   1.00   19.16    --  -11.62 -57.00  90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051287000
_diffrn_orient_matrix_UB_12      -0.0184544000
_diffrn_orient_matrix_UB_13      -0.0217985000
_diffrn_orient_matrix_UB_21      0.0095969000
_diffrn_orient_matrix_UB_22      0.0557319000
_diffrn_orient_matrix_UB_23      -0.0069906000
_diffrn_orient_matrix_UB_31      0.0758599000
_diffrn_orient_matrix_UB_32      -0.0058189000
_diffrn_orient_matrix_UB_33      0.0023617000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14030
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.475
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack (1983), 1427 Friedel pairs 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0499
_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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.638
_reflns_number_gt                4652
_reflns_number_total             7383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03379a2.cif
_cod_data_source_block           hypysal
_cod_depositor_comments          'Adding full bibliography for 7062710.cif.'
_cod_database_code               7062710
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 H17 N6 O2'
_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.
;
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5A), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 1.138
_oxdiff_exptl_absorpt_empirical_full_min 0.842
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.6753(3) -0.3214(2) 0.09404(10) 0.0754(8) Uani 1 1 d . . . . .
H1 H 0.729(4) -0.317(3) 0.1161(12) 0.072(13) Uiso 1 1 d . . . . .
O2 O 0.5341(3) -0.0732(2) 0.13062(10) 0.0844(9) Uani 1 1 d . . . . .
H2 H 0.605(4) -0.076(3) 0.1513(14) 0.095(15) Uiso 1 1 d . . . . .
N1 N 1.0406(3) -0.2716(2) 0.24864(8) 0.0564(7) Uani 1 1 d . . . . .
N2 N 0.9830(3) -0.0797(2) 0.26030(8) 0.0526(7) Uani 1 1 d . . . . .
N3 N 0.9455(3) -0.3708(3) 0.19273(9) 0.0608(8) Uani 1 1 d . . . . .
H3 H 0.981(4) -0.437(3) 0.2057(12) 0.099(14) Uiso 1 1 d . . . . .
N4 N 0.8615(3) -0.3814(2) 0.15607(8) 0.0527(7) Uani 1 1 d . . . . .
N5 N 0.8243(3) 0.0134(3) 0.21731(9) 0.0535(7) Uani 1 1 d . . . . .
H5 H 0.851(4) 0.076(3) 0.2288(13) 0.083(14) Uiso 1 1 d . . . . .
N6 N 0.7252(3) 0.0168(2) 0.18412(8) 0.0495(6) Uani 1 1 d . . . . .
C1 C 0.9493(3) -0.2724(3) 0.21424(9) 0.0470(7) Uani 1 1 d . . . . .
C2 C 0.8714(3) -0.1800(2) 0.20233(9) 0.0464(7) Uani 1 1 d . . . . .
H2A H 0.806946 -0.182250 0.179191 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8921(3) -0.0843(3) 0.22582(9) 0.0439(7) Uani 1 1 d . . . . .
C4 C 1.0504(4) -0.1748(3) 0.26897(10) 0.0575(9) Uani 1 1 d . . . . .
H4 H 1.113066 -0.173065 0.292556 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8708(4) -0.4749(3) 0.13658(10) 0.0541(8) Uani 1 1 d . . . . .
H5A H 0.930505 -0.529447 0.148236 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7921(3) -0.4993(3) 0.09699(10) 0.0491(8) Uani 1 1 d . . . . .
C7 C 0.6980(3) -0.4239(3) 0.07753(11) 0.0528(8) Uani 1 1 d . . . . .
C8 C 0.6253(4) -0.4529(3) 0.04012(11) 0.0610(9) Uani 1 1 d . . . . .
H8 H 0.561169 -0.402967 0.027490 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6470(4) -0.5551(3) 0.02145(11) 0.0696(10) Uani 1 1 d . . . . .
H9 H 0.598218 -0.573752 -0.003917 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7401(4) -0.6298(3) 0.03993(12) 0.0755(11) Uani 1 1 d . . . . .
H10 H 0.754439 -0.698952 0.027123 0.091 Uiso 1 1 calc R U . . .
C11 C 0.8119(4) -0.6026(3) 0.07727(11) 0.0653(10) Uani 1 1 d . . . . .
H11 H 0.874849 -0.653785 0.089693 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6818(3) 0.1121(3) 0.17130(10) 0.0486(8) Uani 1 1 d . . . . .
H12 H 0.718669 0.175649 0.184485 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5769(3) 0.1240(3) 0.13688(10) 0.0517(8) Uani 1 1 d . . . . .
C14 C 0.5078(4) 0.0326(3) 0.11761(11) 0.0613(9) Uani 1 1 d . . . . .
C15 C 0.4081(4) 0.0489(4) 0.08499(13) 0.0821(13) Uani 1 1 d . . . . .
H15 H 0.363747 -0.011821 0.071904 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3744(5) 0.1547(5) 0.07184(14) 0.0939(14) Uani 1 1 d . . . . .
H16 H 0.304578 0.165025 0.050508 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4415(5) 0.2452(4) 0.08948(14) 0.0892(13) Uani 1 1 d . . . . .
H17 H 0.419422 0.316344 0.079661 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5424(4) 0.2303(3) 0.12204(11) 0.0670(10) Uani 1 1 d . . . . .
H18 H 0.587755 0.291826 0.134200 0.080 Uiso 1 1 calc R U . . .
O3 O 0.0171(3) 0.1952(2) 0.13596(8) 0.0713(7) Uani 1 1 d . . . . .
H3A H 0.094(5) 0.190(4) 0.1571(14) 0.112(16) Uiso 1 1 d . . . . .
O4 O 0.1668(3) 0.4415(2) 0.09654(10) 0.0802(8) Uani 1 1 d . . . . .
H4A H 0.229(6) 0.433(4) 0.1205(18) 0.14(2) Uiso 1 1 d . . . . .
N7 N 0.4757(3) 0.2067(2) 0.26185(8) 0.0502(7) Uani 1 1 d . . . . .
N8 N 0.5297(3) 0.3991(2) 0.25082(8) 0.0531(7) Uani 1 1 d . . . . .
N9 N 0.3175(3) 0.1115(2) 0.21861(9) 0.0503(7) Uani 1 1 d . . . . .
H9A H 0.360(3) 0.048(3) 0.2302(10) 0.055(9) Uiso 1 1 d . . . . .
N10 N 0.2199(3) 0.1079(2) 0.18529(8) 0.0464(6) Uani 1 1 d . . . . .
N11 N 0.4322(3) 0.4975(2) 0.19479(8) 0.0584(8) Uani 1 1 d . . . . .
H11A H 0.474(3) 0.559(3) 0.2058(10) 0.059(10) Uiso 1 1 d . . . . .
N12 N 0.3519(3) 0.5067(2) 0.15728(8) 0.0530(7) Uani 1 1 d . . . . .
C19 C 0.3827(3) 0.2098(2) 0.22794(9) 0.0431(7) Uani 1 1 d . . . . .
C20 C 0.3585(3) 0.3067(2) 0.20496(9) 0.0451(7) Uani 1 1 d . . . . .
H20 H 0.291952 0.309208 0.182365 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4367(3) 0.3998(2) 0.21677(9) 0.0454(7) Uani 1 1 d . . . . .
C22 C 0.5409(4) 0.3020(3) 0.27062(10) 0.0563(9) Uani 1 1 d . . . . .
H22 H 0.603752 0.300476 0.294153 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1853(3) 0.0123(3) 0.16979(10) 0.0498(8) Uani 1 1 d . . . . .
H23 H 0.228015 -0.051378 0.181147 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0816(3) 0.0019(3) 0.13517(10) 0.0470(8) Uani 1 1 d . . . . .
C25 C 0.0030(3) 0.0910(3) 0.11921(10) 0.0522(8) Uani 1 1 d . . . . .
C26 C -0.0950(4) 0.0763(3) 0.08588(11) 0.0676(10) Uani 1 1 d . . . . .
H26 H -0.147018 0.136784 0.075395 0.081 Uiso 1 1 calc R U . . .
C27 C -0.1159(4) -0.0267(4) 0.06830(13) 0.0810(12) Uani 1 1 d . . . . .
H27 H -0.182192 -0.035697 0.045888 0.097 Uiso 1 1 calc R U . . .
C28 C -0.0404(5) -0.1168(4) 0.08325(13) 0.0827(13) Uani 1 1 d . . . . .
H28 H -0.055581 -0.186658 0.071159 0.099 Uiso 1 1 calc R U . . .
C29 C 0.0583(4) -0.1031(3) 0.11640(12) 0.0663(10) Uani 1 1 d . . . . .
H29 H 0.110088 -0.164164 0.126447 0.080 Uiso 1 1 calc R U . . .
C30 C 0.3662(4) 0.5974(3) 0.13588(10) 0.0521(8) Uani 1 1 d . . . . .
H30 H 0.425786 0.652843 0.146905 0.062 Uiso 1 1 calc R U . . .
C31 C 0.2927(4) 0.6162(3) 0.09514(10) 0.0502(8) Uani 1 1 d . . . . .
C32 C 0.1976(4) 0.5402(3) 0.07676(11) 0.0555(9) Uani 1 1 d . . . . .
C33 C 0.1313(4) 0.5629(3) 0.03725(12) 0.0712(11) Uani 1 1 d . . . . .
H33 H 0.066346 0.512369 0.025361 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1622(4) 0.6601(4) 0.01590(12) 0.0745(11) Uani 1 1 d . . . . .
H34 H 0.117378 0.675171 -0.010477 0.089 Uiso 1 1 calc R U . . .
C35 C 0.2577(4) 0.7351(4) 0.03279(12) 0.0748(11) Uani 1 1 d . . . . .
H35 H 0.279163 0.800066 0.017733 0.090 Uiso 1 1 calc R U . . .
C36 C 0.3220(4) 0.7140(3) 0.07225(11) 0.0645(9) Uani 1 1 d . . . . .
H36 H 0.385966 0.765634 0.083858 0.077 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 0.0033 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
C7 O1 H1 105(3) . . ?
C14 O2 H2 111(3) . . ?
C4 N1 C1 114.7(3) . . ?
C4 N2 C3 114.5(3) . . ?
N4 N3 H3 118(2) . . ?
C1 N3 H3 121(2) . . ?
C1 N3 N4 119.7(3) . . ?
C5 N4 N3 115.4(3) . . ?
N6 N5 H5 118(3) . . ?
C3 N5 H5 123(3) . . ?
C3 N5 N6 118.6(3) . . ?
C12 N6 N5 117.8(3) . . ?
N1 C1 N3 113.8(3) . . ?
N1 C1 C2 122.0(3) . . ?
N3 C1 C2 124.2(3) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2A 121.2 . . ?
N2 C3 N5 113.8(3) . . ?
N2 C3 C2 122.2(3) . . ?
N5 C3 C2 124.0(3) . . ?
N1 C4 N2 128.9(3) . . ?
N1 C4 H4 115.5 . . ?
N2 C4 H4 115.5 . . ?
N4 C5 H5A 118.7 . . ?
N4 C5 C6 122.6(3) . . ?
C6 C5 H5A 118.7 . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C11 118.3(3) . . ?
C11 C6 C5 118.7(3) . . ?
O1 C7 C6 122.0(3) . . ?
O1 C7 C8 118.0(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
N6 C12 H12 119.1 . . ?
N6 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 122.7(3) . . ?
C18 C13 C12 119.0(3) . . ?
C18 C13 C14 118.3(3) . . ?
O2 C14 C13 121.8(3) . . ?
O2 C14 C15 118.0(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C25 O3 H3A 106(3) . . ?
C32 O4 H4A 108(3) . . ?
C22 N7 C19 115.0(3) . . ?
C22 N8 C21 114.4(3) . . ?
N10 N9 H9A 123.0(19) . . ?
C19 N9 H9A 116.2(19) . . ?
C19 N9 N10 118.7(3) . . ?
C23 N10 N9 118.1(3) . . ?
N12 N11 H11A 118(2) . . ?
C21 N11 H11A 121(2) . . ?
C21 N11 N12 120.3(3) . . ?
C30 N12 N11 116.4(3) . . ?
N7 C19 N9 114.9(3) . . ?
N7 C19 C20 121.5(3) . . ?
N9 C19 C20 123.6(3) . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.6(3) . . ?
C21 C20 H20 121.2 . . ?
N8 C21 C20 122.0(3) . . ?
N11 C21 N8 114.3(3) . . ?
N11 C21 C20 123.6(3) . . ?
N7 C22 H22 115.3 . . ?
N8 C22 N7 129.4(3) . . ?
N8 C22 H22 115.3 . . ?
N10 C23 H23 119.4 . . ?
N10 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 C29 117.9(3) . . ?
C29 C24 C23 119.0(3) . . ?
O3 C25 C24 121.8(3) . . ?
O3 C25 C26 117.5(3) . . ?
C26 C25 C24 120.7(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
N12 C30 H30 118.9 . . ?
N12 C30 C31 122.1(3) . . ?
C31 C30 H30 118.9 . . ?
C32 C31 C30 123.3(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C30 118.6(3) . . ?
O4 C32 C31 121.5(3) . . ?
O4 C32 C33 118.0(3) . . ?
C31 C32 C33 120.5(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36 119.4 . . ?
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 H1 0.84(4) . ?
O1 C7 1.350(4) . ?
O2 H2 0.91(4) . ?
O2 C14 1.356(4) . ?
N1 C1 1.356(4) . ?
N1 C4 1.326(4) . ?
N2 C3 1.356(4) . ?
N2 C4 1.329(4) . ?
N3 H3 0.95(4) . ?
N3 N4 1.377(3) . ?
N3 C1 1.357(4) . ?
N4 C5 1.277(4) . ?
N5 H5 0.86(4) . ?
N5 N6 1.374(3) . ?
N5 C3 1.358(4) . ?
N6 C12 1.277(4) . ?
C1 C2 1.374(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.373(4) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C6 1.451(4) . ?
C6 C7 1.393(4) . ?
C6 C11 1.395(4) . ?
C7 C8 1.380(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.445(4) . ?
C13 C14 1.403(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9300 . ?
O3 H3A 0.96(4) . ?
O3 C25 1.362(4) . ?
O4 H4A 0.94(6) . ?
O4 C32 1.365(4) . ?
N7 C19 1.354(4) . ?
N7 C22 1.324(4) . ?
N8 C21 1.356(4) . ?
N8 C22 1.321(4) . ?
N9 H9A 0.93(3) . ?
N9 N10 1.368(3) . ?
N9 C19 1.359(4) . ?
N10 C23 1.286(4) . ?
N11 H11A 0.90(3) . ?
N11 N12 1.379(3) . ?
N11 C21 1.357(4) . ?
N12 C30 1.281(4) . ?
C19 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.440(4) . ?
C24 C25 1.385(5) . ?
C24 C29 1.406(5) . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.445(4) . ?
C31 C32 1.389(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.390(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(5) . ?
C36 H36 0.9300 . ?
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
O1 C7 C8 C9 178.5(3) . . . . ?
O2 C14 C15 C16 177.8(4) . . . . ?
N1 C1 C2 C3 1.9(4) . . . . ?
N3 N4 C5 C6 -178.7(3) . . . . ?
N3 C1 C2 C3 -176.5(3) . . . . ?
N4 N3 C1 N1 -177.3(3) . . . . ?
N4 N3 C1 C2 1.2(5) . . . . ?
N4 C5 C6 C7 -1.3(5) . . . . ?
N4 C5 C6 C11 178.3(3) . . . . ?
N5 N6 C12 C13 -179.5(3) . . . . ?
N6 N5 C3 N2 -177.3(3) . . . . ?
N6 N5 C3 C2 2.1(4) . . . . ?
N6 C12 C13 C14 5.0(5) . . . . ?
N6 C12 C13 C18 -175.0(3) . . . . ?
C1 N1 C4 N2 0.3(5) . . . . ?
C1 N3 N4 C5 176.2(3) . . . . ?
C1 C2 C3 N2 -1.6(4) . . . . ?
C1 C2 C3 N5 179.0(3) . . . . ?
C3 N2 C4 N1 0.0(5) . . . . ?
C3 N5 N6 C12 -167.6(3) . . . . ?
C4 N1 C1 N3 177.3(3) . . . . ?
C4 N1 C1 C2 -1.3(4) . . . . ?
C4 N2 C3 N5 -179.9(3) . . . . ?
C4 N2 C3 C2 0.6(4) . . . . ?
C5 C6 C7 O1 1.0(5) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C5 C6 C11 C10 179.9(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C6 C11 C10 -0.5(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C6 -0.1(6) . . . . ?
C11 C6 C7 O1 -178.6(3) . . . . ?
C11 C6 C7 C8 1.1(5) . . . . ?
C12 C13 C14 O2 0.8(5) . . . . ?
C12 C13 C14 C15 179.7(3) . . . . ?
C12 C13 C18 C17 -179.3(3) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C14 C13 C18 C17 0.6(5) . . . . ?
C14 C15 C16 C17 2.2(7) . . . . ?
C15 C16 C17 C18 -1.8(7) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C18 C13 C14 O2 -179.1(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
O3 C25 C26 C27 -178.8(3) . . . . ?
O4 C32 C33 C34 -178.5(3) . . . . ?
N7 C19 C20 C21 2.4(4) . . . . ?
N9 N10 C23 C24 179.0(3) . . . . ?
N9 C19 C20 C21 -177.3(3) . . . . ?
N10 N9 C19 N7 178.8(2) . . . . ?
N10 N9 C19 C20 -1.5(4) . . . . ?
N10 C23 C24 C25 -6.3(5) . . . . ?
N10 C23 C24 C29 173.6(3) . . . . ?
N11 N12 C30 C31 177.6(3) . . . . ?
N12 N11 C21 N8 174.4(3) . . . . ?
N12 N11 C21 C20 -3.2(5) . . . . ?
N12 C30 C31 C32 2.3(5) . . . . ?
N12 C30 C31 C36 -175.5(3) . . . . ?
C19 N7 C22 N8 -0.9(5) . . . . ?
C19 N9 N10 C23 163.5(3) . . . . ?
C19 C20 C21 N8 -2.9(4) . . . . ?
C19 C20 C21 N11 174.5(3) . . . . ?
C21 N8 C22 N7 0.4(5) . . . . ?
C21 N11 N12 C30 -172.4(3) . . . . ?
C22 N7 C19 N9 179.1(3) . . . . ?
C22 N7 C19 C20 -0.6(4) . . . . ?
C22 N8 C21 N11 -176.0(3) . . . . ?
C22 N8 C21 C20 1.6(4) . . . . ?
C23 C24 C25 O3 -1.2(5) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?
C23 C24 C29 C28 179.8(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C24 C29 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C28 C29 C24 0.4(6) . . . . ?
C29 C24 C25 O3 178.9(3) . . . . ?
C29 C24 C25 C26 0.0(5) . . . . ?
C30 C31 C32 O4 0.3(5) . . . . ?
C30 C31 C32 C33 -179.4(3) . . . . ?
C30 C31 C36 C35 178.5(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C31 0.9(5) . . . . ?
C36 C31 C32 O4 178.1(3) . . . . ?
C36 C31 C32 C33 -1.6(5) . . . . ?
