data_lb-uo2l4
_audit_creation_date               2022-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C17 H19 N5 O8 U'
_chemical_formula_sum              'C17 H19 N5 O8 U'
_chemical_formula_weight           659.40
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H N O 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'
 'U' 'U' -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.0978(2)
_cell_length_b                     9.7058(3)
_cell_length_c                     12.4838(3)
_cell_angle_alpha                  76.269(2)
_cell_angle_beta                   77.734(2)
_cell_angle_gamma                  81.793(2)
_cell_volume                       1041.43(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      10106
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        66.8730
_cell_measurement_theta_min        5.6050
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      22.438
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.23978
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light orange'
_exptl_crystal_density_diffrn      2.103
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               624
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0368
_diffrn_reflns_av_unetI/netI       0.0263
_diffrn_reflns_Laue_measured_fraction_full  0.980
_diffrn_reflns_Laue_measured_fraction_max  0.980
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         14
_diffrn_reflns_limit_l_min         -14
_diffrn_reflns_number              10808
_diffrn_reflns_point_group_measured_fraction_full  0.980
_diffrn_reflns_point_group_measured_fraction_max  0.980
_diffrn_reflns_theta_full          66.919
_diffrn_reflns_theta_max           66.919
_diffrn_reflns_theta_min           5.647
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.980
_diffrn_measured_fraction_theta_max  0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -72.00  81.00   1.00    1.00    --    0.00   0.00-180.00  153
  2  ω    -82.00 -17.00   1.00    1.00    --    0.00  30.00 -30.00   65
  3  ω    -82.00 -53.00   1.00    2.00    --  -87.00  60.00-152.36   29
  4  ω    -30.00  -3.00   1.00    2.00    --  -87.00  59.00  36.54   27
  5  ω   -116.00 -72.00   1.00    2.00    --  -87.00  30.00 150.00   44
  6  ω   -100.00 -73.00   1.00    2.00    --  -87.00  10.00  90.00   27
  7  ω    -54.00  -7.00   1.00    2.00    --  -87.00  30.00 -90.00   47
  8  ω    -36.00  -9.00   1.00    2.00    --  -87.00  60.00  21.56   27
  9  ω   -156.00-124.00   1.00    2.00    --  -87.00  60.00  96.84   32
 10  ω    -93.00   2.00   1.00    2.00    --  -87.00  60.00  96.84   95
 11  ω    -87.00 -60.00   1.00    2.00    --  -87.00  59.00 -75.52   27
 12  ω    -24.00   2.00   1.00    2.00    --  -87.00  59.00 -75.52   26
 13  ω   -175.00 -99.00   1.00    2.00    --  -87.00  59.00 -54.90   76
 14  ω   -168.00-136.00   1.00    2.00    --  -87.00  60.00  21.56   32
 15  ω   -134.00-107.00   1.00    2.00    --  -87.00  60.00  21.56   27
 16  ω   -117.00 -71.00   1.00    2.00    --  -87.00  30.00 -90.00   46
 17  ω   -167.00-131.00   1.00    2.00    --  -87.00  60.00  71.53   36
 18  ω   -165.00 -63.00   1.00    2.00    --  -87.00  30.00-180.00  102
 19  ω    -57.00 -14.00   1.00    2.00    --  -87.00  30.00-180.00   43
 20  ω   -175.00-118.00   1.00    2.00    --  -87.00  60.00 149.24   57
 21  ω   -164.00-127.00   1.00    2.00    --  -87.00  60.00-120.74   37
 22  ω   -175.00-150.00   1.00    2.00    --  -87.00  30.00   0.00   25
 23  ω   -129.00 -77.00   1.00    2.00    --  -87.00  30.00   0.00   52
 24  ω   -131.00  -7.00   1.00    2.00    --  -87.00  58.00-136.61  124
 25  ω    -65.00   1.00   1.00    2.00    --  -87.00  40.00 150.00   66
 26  ω   -144.00-117.00   1.00    2.00    --  -87.00  55.00  61.80   27
 27  ω   -112.00 -85.00   1.00    2.00    --  -87.00  60.00-152.36   27
 28  ω    -81.00 -54.00   1.00    2.00    --  -87.00  59.00 -54.90   27
 29  ω   -158.00-131.00   1.00    2.00    --  -87.00  60.00-152.36   27
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0931290000
_diffrn_orient_matrix_UB_12        0.1277527000
_diffrn_orient_matrix_UB_13        -0.0213751000
_diffrn_orient_matrix_UB_21        0.0923678000
_diffrn_orient_matrix_UB_22        -0.0829110000
_diffrn_orient_matrix_UB_23        0.0892153000
_diffrn_orient_matrix_UB_31        0.1145030000
_diffrn_orient_matrix_UB_32        -0.0613011000
_diffrn_orient_matrix_UB_33        -0.0910942000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3619
_reflns_number_total               3633
_reflns_odcompleteness_completeness  97.71
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.72a (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)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           2.483
_refine_diff_density_min           -1.755
_refine_diff_density_rms           0.177
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.102
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       282
_refine_ls_number_reflns           3633
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0252
_refine_ls_R_factor_gt             0.0249
_refine_ls_restrained_S_all        1.102
_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)+(0.0465P)²+2.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0672
_refine_ls_wR_factor_ref           0.0674
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C17(H17), C15(H15), C9(H9), C13(H13), C14(H14), C3(H3A),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 U1 U 0.42302(2) 0.33425(2) 0.35037(2) 0.00694(8) Uani 1 1 d . . . . .
 O1 O 0.3680(4) 0.1586(4) 0.3849(3) 0.0115(7) Uani 1 1 d . . . . .
 O3 O 0.2520(4) 0.4126(4) 0.2323(3) 0.0161(7) Uani 1 1 d . . . . .
 O2 O 0.4900(4) 0.5038(4) 0.3176(3) 0.0133(7) Uani 1 1 d . . . . .
 O6 O 0.4843(4) 0.2862(4) 0.5363(3) 0.0145(7) Uani 1 1 d . . . . .
 O4 O 0.5516(4) 0.2963(4) 0.1683(3) 0.0156(7) Uani 1 1 d . . . . .
 O5 O 0.2038(4) 0.4133(3) 0.4676(3) 0.0113(7) Uani 1 1 d . . . . .
 N5 N 0.6964(5) 0.2284(4) 0.3541(3) 0.0101(8) Uani 1 1 d . . . . .
 N4 N 0.0040(5) 0.3212(5) 0.7454(4) 0.0180(9) Uani 1 1 d . . . . .
 O7 O 0.6220(4) 0.2730(4) -0.0096(3) 0.0153(7) Uani 1 1 d . . . . .
 O8 O 0.4684(4) 0.1841(3) 0.7184(3) 0.0151(7) Uani 1 1 d . . . . .
 C1 C 0.2535(6) 0.4037(5) 0.1306(4) 0.0113(9) Uani 1 1 d . . . . .
 N3 N 0.0184(5) 0.3804(4) 0.6301(3) 0.0148(9) Uani 1 1 d . . . . .
 H3 H -0.057849 0.423437 0.597737 0.018 Uiso 1 1 calc R U . . .
 N1 N 0.1328(5) 0.4429(4) 0.0784(3) 0.0148(9) Uani 1 1 d . . . . .
 H1 H 0.043047 0.475332 0.110547 0.018 Uiso 1 1 calc R U . . .
 C2 C 0.3729(6) 0.3569(5) 0.0504(4) 0.0119(9) Uani 1 1 d . . . . .
 C7 C 0.1617(5) 0.3641(5) 0.5743(4) 0.0100(9) Uani 1 1 d . . . . .
 N2 N 0.1677(5) 0.4257(5) -0.0322(4) 0.0191(9) Uani 1 1 d . . . . .
 C10 C 0.4067(6) 0.2538(5) 0.6312(4) 0.0104(9) Uani 1 1 d . . . . .
 C17 C 0.7383(6) 0.0890(5) 0.3695(5) 0.0204(11) Uani 1 1 d . . . . .
 H17 H 0.663623 0.026520 0.376763 0.024 Uiso 1 1 calc R U . . .
 C8 C 0.2471(6) 0.2874(5) 0.6553(4) 0.0103(9) Uani 1 1 d . . . . .
 C15 C 0.9923(6) 0.1211(6) 0.3673(5) 0.0205(11) Uani 1 1 d . . . . .
 H15 H 1.093799 0.084612 0.372372 0.025 Uiso 1 1 calc R U . . .
 C6 C 0.7907(7) 0.0713(6) 0.0688(4) 0.0221(12) Uani 1 1 d . . . . .
 H6A H 0.762381 0.014166 0.022732 0.033 Uiso 1 1 calc R U . . .
 H6B H 0.723927 0.056911 0.142507 0.033 Uiso 1 1 calc R U . . .
 H6C H 0.895586 0.041817 0.078330 0.033 Uiso 1 1 calc R U . . .
 C4 C 0.5185(6) 0.3071(5) 0.0751(4) 0.0110(9) Uani 1 1 d . . . . .
 C9 C 0.1418(6) 0.2653(5) 0.7576(4) 0.0151(10) Uani 1 1 d . . . . .
 H9 H 0.167621 0.215631 0.827431 0.018 Uiso 1 1 calc R U . . .
 C12 C 0.6700(8) 0.0532(7) 0.8027(5) 0.0287(14) Uani 1 1 d . . . . .
 H12A H 0.779020 0.045535 0.801101 0.043 Uiso 1 1 calc R U . . .
 H12B H 0.639797 -0.040642 0.805208 0.043 Uiso 1 1 calc R U . . .
 H12C H 0.615423 0.087733 0.869309 0.043 Uiso 1 1 calc R U . . .
 C13 C 0.8055(6) 0.3145(6) 0.3440(5) 0.0235(12) Uani 1 1 d . . . . .
 H13 H 0.779263 0.414593 0.330789 0.028 Uiso 1 1 calc R U . . .
 C14 C 0.9497(6) 0.2644(6) 0.3517(5) 0.0257(13) Uani 1 1 d . . . . .
 H14 H 1.021888 0.328680 0.346233 0.031 Uiso 1 1 calc R U . . .
 C5 C 0.7756(6) 0.2275(6) 0.0115(4) 0.0181(11) Uani 1 1 d . . . . .
 H5A H 0.800181 0.285559 0.059503 0.022 Uiso 1 1 calc R U . . .
 H5B H 0.848318 0.243222 -0.060519 0.022 Uiso 1 1 calc R U . . .
 C3 C 0.3110(6) 0.3743(5) -0.0473(4) 0.0168(10) Uani 1 1 d . . . . .
 H3A H 0.366131 0.351762 -0.115637 0.020 Uiso 1 1 calc R U . . .
 C16 C 0.8841(7) 0.0308(6) 0.3755(6) 0.0285(14) Uani 1 1 d . . . . .
 H16 H 0.909771 -0.069206 0.385035 0.034 Uiso 1 1 calc R U . . .
 C11 C 0.6330(6) 0.1559(6) 0.6990(5) 0.0198(11) Uani 1 1 d . . . . .
 H11A H 0.680776 0.245177 0.686967 0.024 Uiso 1 1 calc R U . . .
 H11B H 0.669622 0.113615 0.632222 0.024 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 U1 O1 1.773(3) . ?
 U1 O3 2.297(3) . ?
 U1 O2 1.763(4) . ?
 U1 O6 2.424(3) . ?
 U1 O4 2.411(3) . ?
 U1 O5 2.359(3) . ?
 U1 N5 2.557(4) . ?
 O3 C1 1.290(6) . ?
 O6 C10 1.238(6) . ?
 O4 C4 1.239(6) . ?
 O5 C7 1.297(6) . ?
 N5 C17 1.331(6) . ?
 N5 C13 1.354(7) . ?
 N4 N3 1.403(6) . ?
 N4 C9 1.318(7) . ?
 O7 C4 1.330(6) . ?
 O7 C5 1.464(6) . ?
 O8 C10 1.327(6) . ?
 O8 C11 1.462(7) . ?
 C1 N1 1.358(6) . ?
 C1 C2 1.415(7) . ?
 N3 H3 0.8800 . ?
 N3 C7 1.348(7) . ?
 N1 H1 0.8800 . ?
 N1 N2 1.393(6) . ?
 C2 C4 1.416(7) . ?
 C2 C3 1.414(7) . ?
 C7 C8 1.411(6) . ?
 N2 C3 1.319(7) . ?
 C10 C8 1.425(7) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.376(8) . ?
 C8 C9 1.416(7) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.368(8) . ?
 C15 C16 1.382(8) . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C6 C5 1.516(7) . ?
 C9 H9 0.9500 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C12 C11 1.503(8) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.348(8) . ?
 C14 H14 0.9500 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C3 H3A 0.9500 . ?
 C16 H16 0.9500 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?

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
 O1 U1 O3 91.97(15) . . ?
 O1 U1 O6 86.90(15) . . ?
 O1 U1 O4 89.53(14) . . ?
 O1 U1 O5 91.38(14) . . ?
 O1 U1 N5 88.81(14) . . ?
 O3 U1 O6 150.32(12) . . ?
 O3 U1 O4 73.62(12) . . ?
 O3 U1 O5 76.35(12) . . ?
 O3 U1 N5 142.32(12) . . ?
 O2 U1 O1 176.14(13) . . ?
 O2 U1 O3 91.38(15) . . ?
 O2 U1 O6 91.13(15) . . ?
 O2 U1 O4 89.58(15) . . ?
 O2 U1 O5 91.27(14) . . ?
 O2 U1 N5 87.36(15) . . ?
 O6 U1 N5 67.35(12) . . ?
 O4 U1 O6 135.97(12) . . ?
 O4 U1 N5 68.71(12) . . ?
 O5 U1 O6 74.03(11) . . ?
 O5 U1 O4 149.97(11) . . ?
 O5 U1 N5 141.31(11) . . ?
 C1 O3 U1 133.0(3) . . ?
 C10 O6 U1 132.1(3) . . ?
 C4 O4 U1 137.1(3) . . ?
 C7 O5 U1 126.8(3) . . ?
 C17 N5 U1 123.0(3) . . ?
 C17 N5 C13 116.8(4) . . ?
 C13 N5 U1 120.1(3) . . ?
 C9 N4 N3 104.1(4) . . ?
 C4 O7 C5 117.1(4) . . ?
 C10 O8 C11 117.0(4) . . ?
 O3 C1 N1 124.3(4) . . ?
 O3 C1 C2 130.0(4) . . ?
 N1 C1 C2 105.6(4) . . ?
 N4 N3 H3 123.7 . . ?
 C7 N3 N4 112.6(4) . . ?
 C7 N3 H3 123.7 . . ?
 C1 N1 H1 124.0 . . ?
 C1 N1 N2 112.1(4) . . ?
 N2 N1 H1 124.0 . . ?
 C1 C2 C4 121.9(4) . . ?
 C3 C2 C1 105.3(4) . . ?
 C3 C2 C4 132.8(5) . . ?
 O5 C7 N3 124.0(4) . . ?
 O5 C7 C8 130.1(4) . . ?
 N3 C7 C8 105.9(4) . . ?
 C3 N2 N1 105.1(4) . . ?
 O6 C10 O8 121.4(4) . . ?
 O6 C10 C8 123.3(4) . . ?
 O8 C10 C8 115.3(4) . . ?
 N5 C17 H17 118.3 . . ?
 N5 C17 C16 123.4(5) . . ?
 C16 C17 H17 118.3 . . ?
 C7 C8 C10 123.6(4) . . ?
 C7 C8 C9 104.9(4) . . ?
 C9 C8 C10 131.4(4) . . ?
 C14 C15 H15 120.8 . . ?
 C14 C15 C16 118.4(5) . . ?
 C16 C15 H15 120.8 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 O4 C4 O7 120.7(4) . . ?
 O4 C4 C2 123.7(4) . . ?
 O7 C4 C2 115.6(4) . . ?
 N4 C9 C8 112.6(4) . . ?
 N4 C9 H9 123.7 . . ?
 C8 C9 H9 123.7 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 N5 C13 H13 118.6 . . ?
 C14 C13 N5 122.9(5) . . ?
 C14 C13 H13 118.6 . . ?
 C15 C14 H14 120.0 . . ?
 C13 C14 C15 120.1(5) . . ?
 C13 C14 H14 120.0 . . ?
 O7 C5 C6 110.8(4) . . ?
 O7 C5 H5A 109.5 . . ?
 O7 C5 H5B 109.5 . . ?
 C6 C5 H5A 109.5 . . ?
 C6 C5 H5B 109.5 . . ?
 H5A C5 H5B 108.1 . . ?
 C2 C3 H3A 124.1 . . ?
 N2 C3 C2 111.9(4) . . ?
 N2 C3 H3A 124.1 . . ?
 C17 C16 C15 118.5(5) . . ?
 C17 C16 H16 120.8 . . ?
 C15 C16 H16 120.8 . . ?
 O8 C11 C12 106.0(5) . . ?
 O8 C11 H11A 110.5 . . ?
 O8 C11 H11B 110.5 . . ?
 C12 C11 H11A 110.5 . . ?
 C12 C11 H11B 110.5 . . ?
 H11A C11 H11B 108.7 . . ?

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
 U1 O3 C1 N1 171.9(3) . . . . ?
 U1 O3 C1 C2 -9.3(8) . . . . ?
 U1 O6 C10 O8 155.6(3) . . . . ?
 U1 O6 C10 C8 -24.4(7) . . . . ?
 U1 O4 C4 O7 -178.6(3) . . . . ?
 U1 O4 C4 C2 2.3(8) . . . . ?
 U1 O5 C7 N3 -158.8(3) . . . . ?
 U1 O5 C7 C8 21.8(7) . . . . ?
 U1 N5 C17 C16 -177.7(5) . . . . ?
 U1 N5 C13 C14 176.1(5) . . . . ?
 O3 C1 N1 N2 178.3(4) . . . . ?
 O3 C1 C2 C4 1.1(8) . . . . ?
 O3 C1 C2 C3 -178.3(5) . . . . ?
 O6 C10 C8 C7 -1.7(7) . . . . ?
 O6 C10 C8 C9 -176.8(5) . . . . ?
 O5 C7 C8 C10 2.5(8) . . . . ?
 O5 C7 C8 C9 178.7(5) . . . . ?
 N5 C17 C16 C15 1.3(10) . . . . ?
 N5 C13 C14 C15 1.9(10) . . . . ?
 N4 N3 C7 O5 -178.0(4) . . . . ?
 N4 N3 C7 C8 1.5(5) . . . . ?
 O8 C10 C8 C7 178.3(4) . . . . ?
 O8 C10 C8 C9 3.3(7) . . . . ?
 C1 N1 N2 C3 0.5(6) . . . . ?
 C1 C2 C4 O4 2.4(8) . . . . ?
 C1 C2 C4 O7 -176.8(4) . . . . ?
 C1 C2 C3 N2 -0.4(6) . . . . ?
 N3 N4 C9 C8 1.0(5) . . . . ?
 N3 C7 C8 C10 -176.9(4) . . . . ?
 N3 C7 C8 C9 -0.8(5) . . . . ?
 N1 C1 C2 C4 -179.9(4) . . . . ?
 N1 C1 C2 C3 0.7(5) . . . . ?
 N1 N2 C3 C2 0.0(6) . . . . ?
 C2 C1 N1 N2 -0.8(5) . . . . ?
 C7 C8 C9 N4 -0.2(5) . . . . ?
 C10 O8 C11 C12 -169.2(4) . . . . ?
 C10 C8 C9 N4 175.5(5) . . . . ?
 C17 N5 C13 C14 -1.8(8) . . . . ?
 C4 O7 C5 C6 82.3(5) . . . . ?
 C4 C2 C3 N2 -179.7(5) . . . . ?
 C9 N4 N3 C7 -1.6(6) . . . . ?
 C13 N5 C17 C16 0.1(8) . . . . ?
 C14 C15 C16 C17 -1.1(9) . . . . ?
 C5 O7 C4 O4 -2.0(6) . . . . ?
 C5 O7 C4 C2 177.2(4) . . . . ?
 C3 C2 C4 O4 -178.4(5) . . . . ?
 C3 C2 C4 O7 2.4(8) . . . . ?
 C16 C15 C14 C13 -0.4(9) . . . . ?
 C11 O8 C10 O6 4.0(6) . . . . ?
 C11 O8 C10 C8 -176.0(4) . . . . ?

_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  3.357
_oxdiff_exptl_absorpt_empirical_full_min  0.378
