data_muhe
_audit_creation_date               2019-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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           'C10 H15 N3 O3'
_chemical_formula_sum              'C10 H15 N3 O3'
_chemical_formula_weight           225.25
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
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'

_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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     9.6749(2)
_cell_length_b                     10.4511(2)
_cell_length_c                     10.9170(2)
_cell_angle_alpha                  90
_cell_angle_beta                   98.643(2)
_cell_angle_gamma                  90
_cell_volume                       1091.32(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      12961
_cell_measurement_temperature      293.68(10)
_cell_measurement_theta_max        73.5010
_cell_measurement_theta_min        4.0530
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.858
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.69772
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.371
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               480
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0350
_diffrn_reflns_av_unetI/netI       0.0256
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.977
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              16623
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.966
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.846
_diffrn_reflns_theta_min           4.096
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        293.68(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2684
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -41.11   0.00  30.00  176
  2  ω    -66.00  33.00   1.00    1.00    --  -41.11  38.00-120.00   99
  3  ω     23.00  97.00   1.00    1.00    --   41.11-125.00 -30.00   74
  4  ω      1.00  82.00   1.00    1.00    --   41.11 -99.00 120.00   81
  5  ω     23.00  97.00   1.00    1.00    --   41.11-125.00  60.00   74
  6  ω     81.00 178.00   1.00    1.00    --  106.95  45.00 120.00   97
  7  ω     25.00 160.00   1.00    1.00    --  106.95 -15.00 150.00  135
  8  ω     30.00 115.00   1.00    1.00    --  106.95-110.00 -78.00   85
  9  ω     31.00 135.00   1.00    1.00    --  106.95 -30.00 -90.00  104
 10  ω     34.00 121.00   1.00    1.00    --  106.95-125.00 120.00   87
 11  ω     74.00 178.00   1.00    1.00    --  106.95  77.00 -90.00  104
 12  ω     94.00 178.00   1.00    1.00    --  106.95 125.00 -60.00   84
 13  ω     34.00 121.00   1.00    1.00    --  106.95-125.00 -30.00   87
 14  ω     31.00 140.00   1.00    1.00    --  106.95 -77.00 -60.00  109
 15  ω     81.00 178.00   1.00    1.00    --  106.95  45.00-150.00   97
 16  ω     94.00 178.00   1.00    1.00    --  106.95 125.00 -30.00   84
 17  ω     35.00 136.00   1.00    1.00    --  106.95 -61.00  60.00  101
 18  ω   -113.00 -13.00   1.00    1.00    --  -41.11 -57.00   0.00  100
 19  ω   -117.00  -9.00   1.00    1.00    --  -41.11 -77.00-150.00  108
 20  ω   -117.00  -9.00   1.00    1.00    --  -41.11 -77.00 -90.00  108
 21  ω   -117.00  -9.00   1.00    1.00    --  -41.11 -77.00   0.00  108
 22  ω      9.00 117.00   1.00    1.00    --   41.11  77.00 150.00  108
 23  ω     74.00 178.00   1.00    1.00    --  106.95  77.00  30.00  104
 24  ω     79.00 178.00   1.00    1.00    --  106.95  30.00   0.00   99
 25  ω     78.00 115.00   1.00    1.00    --  106.95  61.00-120.00   37
 26  ω     74.00 178.00   1.00    1.00    --  106.95  77.00 150.00  104
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0817501000
_diffrn_orient_matrix_UB_12        -0.1233426000
_diffrn_orient_matrix_UB_13        0.0402078000
_diffrn_orient_matrix_UB_21        0.1386779000
_diffrn_orient_matrix_UB_22        0.0741936000
_diffrn_orient_matrix_UB_23        0.0075890000
_diffrn_orient_matrix_UB_31        -0.0066028000
_diffrn_orient_matrix_UB_32        0.0321885000
_diffrn_orient_matrix_UB_33        0.1365955000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.871
_reflns_Friedel_fraction_full      0.996
_reflns_Friedel_fraction_max       0.954
_reflns_number_gt                  4252
_reflns_number_total               4328
_reflns_odcompleteness_completeness  100.00
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.211
_refine_diff_density_min           -0.181
_refine_diff_density_rms           0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.05(6)
_refine_ls_extinction_coef         0.0069(5)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       310
_refine_ls_number_reflns           4328
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0285
_refine_ls_R_factor_gt             0.0278
_refine_ls_restrained_S_all        1.084
_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)+(0.0355P)²+0.2561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0718
_refine_ls_wR_factor_ref           0.0756
_refine_special_details            ?
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5B(H5B), C8(H8), C9(H9), C9B(H9B), C5(H5), C8B(H8B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C6B(H6BA,H6BB), C7B(H7BA,H7BB)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3A), C3B(H3BA), C2B(H2B)
2.d Idealised Me refined as rotating group:
 C10(H10D,H10E,H10F), C10B(H10A,H10B,H10C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O3B(H3B)
;
_atom_sites_solution_hydrogens     mixed
_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
 O2B O 0.57356(14) 0.65503(14) 0.77398(13) 0.0166(3) Uani 1 1 d . . . . .
 O2 O -0.11920(14) 0.53953(14) 0.22698(12) 0.0148(3) Uani 1 1 d . . . . .
 O1B O 0.24291(15) 0.76549(15) 0.58202(13) 0.0184(3) Uani 1 1 d . . . . .
 O1 O -0.20404(15) 0.23401(14) 0.07068(13) 0.0179(3) Uani 1 1 d . . . . .
 O3 O -0.00178(16) 0.60897(14) 0.55589(13) 0.0189(3) Uani 1 1 d . . . . .
 H3 H 0.062535 0.656242 0.584922 0.028 Uiso 1 1 calc GR . . . .
 O3B O 0.59910(15) 0.53330(17) 1.09317(13) 0.0221(3) Uani 1 1 d . . . . .
 H3B H 0.682727 0.532147 1.120809 0.033 Uiso 1 1 calc GR . . . .
 N3 N -0.05208(17) 0.40333(17) 0.08224(15) 0.0146(3) Uani 1 1 d . . . . .
 N2 N -0.15035(17) 0.31078(16) -0.11101(16) 0.0152(4) Uani 1 1 d . . . . .
 N2B N 0.32159(17) 0.71345(18) 0.40290(16) 0.0164(4) Uani 1 1 d . . . . .
 N3B N 0.42223(18) 0.62146(17) 0.59389(16) 0.0161(4) Uani 1 1 d . . . . .
 N1 N -0.1063(2) 0.39968(19) -0.29281(17) 0.0186(4) Uani 1 1 d . . . . .
 N1B N 0.3893(2) 0.6490(2) 0.22118(17) 0.0207(4) Uani 1 1 d . . . . .
 C1 C -0.1393(2) 0.31083(19) 0.01464(19) 0.0142(4) Uani 1 1 d . . . . .
 C4 C 0.0212(2) 0.4889(2) 0.02122(19) 0.0165(4) Uani 1 1 d . . . . .
 H4 H 0.078234 0.549055 0.066784 0.020 Uiso 1 1 calc R . . . .
 C2 C -0.0822(2) 0.3975(2) -0.16973(18) 0.0147(4) Uani 1 1 d . . . . .
 C5B C 0.4343(2) 0.6158(2) 0.72883(19) 0.0154(4) Uani 1 1 d . . . . .
 H5B H 0.368448 0.676551 0.756831 0.018 Uiso 1 1 calc R . . . .
 C1B C 0.4022(2) 0.6383(2) 0.3435(2) 0.0171(4) Uani 1 1 d . . . . .
 C4B C 0.3253(2) 0.7042(2) 0.52697(19) 0.0152(4) Uani 1 1 d . . . . .
 C8 C 0.0120(2) 0.5775(2) 0.43000(18) 0.0147(4) Uani 1 1 d . . . . .
 H8 H 0.066863 0.644045 0.396274 0.018 Uiso 1 1 calc R . . . .
 C9 C -0.1337(2) 0.5720(2) 0.35366(18) 0.0152(4) Uani 1 1 d . . . . .
 H9 H -0.190173 0.506929 0.387820 0.018 Uiso 1 1 calc R . . . .
 C3 C 0.0125(2) 0.4875(2) -0.10280(19) 0.0163(4) Uani 1 1 d . . . . .
 H3A H 0.065686 0.542700 -0.143587 0.020 Uiso 1 1 calc R . . . .
 C9B C 0.5960(2) 0.6637(2) 0.90735(18) 0.0162(4) Uani 1 1 d . . . . .
 H9B H 0.524872 0.719886 0.933658 0.019 Uiso 1 1 calc R . . . .
 C6 C 0.0926(2) 0.4130(2) 0.29007(19) 0.0178(4) Uani 1 1 d . . . . .
 H6A H 0.153744 0.471942 0.255321 0.021 Uiso 1 1 calc R . . . .
 H6B H 0.130976 0.327468 0.286852 0.021 Uiso 1 1 calc R . . . .
 C5 C -0.0532(2) 0.4176(2) 0.21457(19) 0.0153(4) Uani 1 1 d . . . . .
 H5 H -0.110737 0.349719 0.242958 0.018 Uiso 1 1 calc R . . . .
 C3B C 0.5070(2) 0.5466(2) 0.53341(19) 0.0183(4) Uani 1 1 d . . . . .
 H3BA H 0.571793 0.492935 0.579295 0.022 Uiso 1 1 calc R . . . .
 C7 C 0.0851(2) 0.4493(2) 0.42449(19) 0.0165(4) Uani 1 1 d . . . . .
 H7A H 0.034301 0.383924 0.462432 0.020 Uiso 1 1 calc R . . . .
 H7B H 0.178799 0.454384 0.470543 0.020 Uiso 1 1 calc R . . . .
 C10 C -0.2083(2) 0.6995(2) 0.34714(19) 0.0183(4) Uani 1 1 d . . . . .
 H10D H -0.150943 0.763397 0.316508 0.027 Uiso 1 1 calc GR . . . .
 H10E H -0.225787 0.723198 0.428358 0.027 Uiso 1 1 calc GR . . . .
 H10F H -0.295434 0.692778 0.292398 0.027 Uiso 1 1 calc GR . . . .
 C2B C 0.4985(2) 0.5491(2) 0.4094(2) 0.0189(4) Uani 1 1 d . . . . .
 H2B H 0.552689 0.495265 0.368225 0.023 Uiso 1 1 calc R . . . .
 C6B C 0.4052(2) 0.4825(2) 0.7744(2) 0.0201(5) Uani 1 1 d . . . . .
 H6BA H 0.463655 0.420572 0.740140 0.024 Uiso 1 1 calc R . . . .
 H6BB H 0.308234 0.460041 0.746982 0.024 Uiso 1 1 calc R . . . .
 C8B C 0.5813(2) 0.5302(2) 0.96043(18) 0.0165(4) Uani 1 1 d . . . . .
 H8B H 0.651071 0.472980 0.933312 0.020 Uiso 1 1 calc R . . . .
 C10B C 0.7386(2) 0.7239(2) 0.9431(2) 0.0228(5) Uani 1 1 d . . . . .
 H10A H 0.807624 0.673414 0.910547 0.034 Uiso 1 1 calc GR . . . .
 H10B H 0.760783 0.727621 1.031759 0.034 Uiso 1 1 calc GR . . . .
 H10C H 0.738003 0.808923 0.909710 0.034 Uiso 1 1 calc GR . . . .
 C7B C 0.4359(2) 0.4792(2) 0.9156(2) 0.0198(4) Uani 1 1 d . . . . .
 H7BA H 0.367462 0.530650 0.949735 0.024 Uiso 1 1 calc R . . . .
 H7BB H 0.428674 0.391918 0.944323 0.024 Uiso 1 1 calc R . . . .
 H1BA H 0.325(3) 0.705(3) 0.182(3) 0.033(8) Uiso 1 1 d . . . . .
 H1A H -0.071(3) 0.463(3) -0.338(3) 0.027(7) Uiso 1 1 d . . . . .
 H1BB H 0.447(3) 0.604(3) 0.177(3) 0.031(7) Uiso 1 1 d . . . . .
 H1B H -0.172(3) 0.348(3) -0.335(3) 0.039(8) Uiso 1 1 d . . . . .


_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
 O2B C5B 1.424(2) . ?
 O2B C9B 1.442(2) . ?
 O2 C9 1.451(2) . ?
 O2 C5 1.441(2) . ?
 O1B C4B 1.246(2) . ?
 O1 C1 1.235(2) . ?
 O3 H3 0.8200 . ?
 O3 C8 1.439(2) . ?
 O3B H3B 0.8200 . ?
 O3B C8B 1.434(2) . ?
 N3 C1 1.416(3) . ?
 N3 C4 1.374(3) . ?
 N3 C5 1.454(2) . ?
 N2 C1 1.360(3) . ?
 N2 C2 1.339(3) . ?
 N2B C1B 1.341(3) . ?
 N2B C4B 1.353(3) . ?
 N3B C5B 1.461(3) . ?
 N3B C4B 1.398(3) . ?
 N3B C3B 1.372(3) . ?
 N1 C2 1.329(3) . ?
 N1 H1A 0.92(3) . ?
 N1 H1B 0.90(3) . ?
 N1B C1B 1.327(3) . ?
 N1B H1BA 0.91(3) . ?
 N1B H1BB 0.91(3) . ?
 C4 H4 0.9300 . ?
 C4 C3 1.344(3) . ?
 C2 C3 1.435(3) . ?
 C5B H5B 0.9800 . ?
 C5B C6B 1.520(3) . ?
 C1B C2B 1.433(3) . ?
 C8 H8 0.9800 . ?
 C8 C9 1.527(3) . ?
 C8 C7 1.520(3) . ?
 C9 H9 0.9800 . ?
 C9 C10 1.512(3) . ?
 C3 H3A 0.9300 . ?
 C9B H9B 0.9800 . ?
 C9B C8B 1.525(3) . ?
 C9B C10B 1.514(3) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C5 1.524(3) . ?
 C6 C7 1.528(3) . ?
 C5 H5 0.9800 . ?
 C3B H3BA 0.9300 . ?
 C3B C2B 1.344(3) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C10 H10D 0.9600 . ?
 C10 H10E 0.9600 . ?
 C10 H10F 0.9600 . ?
 C2B H2B 0.9300 . ?
 C6B H6BA 0.9700 . ?
 C6B H6BB 0.9700 . ?
 C6B C7B 1.526(3) . ?
 C8B H8B 0.9800 . ?
 C8B C7B 1.515(3) . ?
 C10B H10A 0.9600 . ?
 C10B H10B 0.9600 . ?
 C10B H10C 0.9600 . ?
 C7B H7BA 0.9700 . ?
 C7B H7BB 0.9700 . ?

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
 C5B O2B C9B 110.99(14) . . ?
 C5 O2 C9 113.82(14) . . ?
 C8 O3 H3 109.5 . . ?
 C8B O3B H3B 109.5 . . ?
 C1 N3 C5 119.66(16) . . ?
 C4 N3 C1 120.15(17) . . ?
 C4 N3 C5 119.78(17) . . ?
 C2 N2 C1 120.88(17) . . ?
 C1B N2B C4B 120.83(18) . . ?
 C4B N3B C5B 119.83(16) . . ?
 C3B N3B C5B 119.95(17) . . ?
 C3B N3B C4B 120.22(17) . . ?
 C2 N1 H1A 122.2(17) . . ?
 C2 N1 H1B 121(2) . . ?
 H1A N1 H1B 116(3) . . ?
 C1B N1B H1BA 118.6(18) . . ?
 C1B N1B H1BB 120.9(18) . . ?
 H1BA N1B H1BB 120(3) . . ?
 O1 C1 N3 119.50(18) . . ?
 O1 C1 N2 122.06(18) . . ?
 N2 C1 N3 118.44(17) . . ?
 N3 C4 H4 119.2 . . ?
 C3 C4 N3 121.51(18) . . ?
 C3 C4 H4 119.2 . . ?
 N2 C2 C3 121.51(18) . . ?
 N1 C2 N2 118.17(19) . . ?
 N1 C2 C3 120.32(19) . . ?
 O2B C5B N3B 105.38(15) . . ?
 O2B C5B H5B 109.3 . . ?
 O2B C5B C6B 111.25(17) . . ?
 N3B C5B H5B 109.3 . . ?
 N3B C5B C6B 112.09(17) . . ?
 C6B C5B H5B 109.3 . . ?
 N2B C1B C2B 121.29(19) . . ?
 N1B C1B N2B 117.64(19) . . ?
 N1B C1B C2B 121.07(19) . . ?
 O1B C4B N2B 121.57(18) . . ?
 O1B C4B N3B 119.57(18) . . ?
 N2B C4B N3B 118.84(17) . . ?
 O3 C8 H8 109.2 . . ?
 O3 C8 C9 108.63(15) . . ?
 O3 C8 C7 110.49(16) . . ?
 C9 C8 H8 109.2 . . ?
 C7 C8 H8 109.2 . . ?
 C7 C8 C9 110.00(16) . . ?
 O2 C9 C8 108.37(15) . . ?
 O2 C9 H9 109.9 . . ?
 O2 C9 C10 105.95(16) . . ?
 C8 C9 H9 109.9 . . ?
 C10 C9 C8 112.79(17) . . ?
 C10 C9 H9 109.9 . . ?
 C4 C3 C2 117.31(19) . . ?
 C4 C3 H3A 121.3 . . ?
 C2 C3 H3A 121.3 . . ?
 O2B C9B H9B 109.1 . . ?
 O2B C9B C8B 108.54(16) . . ?
 O2B C9B C10B 106.21(16) . . ?
 C8B C9B H9B 109.1 . . ?
 C10B C9B H9B 109.1 . . ?
 C10B C9B C8B 114.55(17) . . ?
 H6A C6 H6B 108.2 . . ?
 C5 C6 H6A 109.7 . . ?
 C5 C6 H6B 109.7 . . ?
 C5 C6 C7 109.71(17) . . ?
 C7 C6 H6A 109.7 . . ?
 C7 C6 H6B 109.7 . . ?
 O2 C5 N3 104.69(15) . . ?
 O2 C5 C6 111.37(17) . . ?
 O2 C5 H5 109.2 . . ?
 N3 C5 C6 112.92(16) . . ?
 N3 C5 H5 109.2 . . ?
 C6 C5 H5 109.2 . . ?
 N3B C3B H3BA 119.2 . . ?
 C2B C3B N3B 121.55(19) . . ?
 C2B C3B H3BA 119.2 . . ?
 C8 C7 C6 110.29(17) . . ?
 C8 C7 H7A 109.6 . . ?
 C8 C7 H7B 109.6 . . ?
 C6 C7 H7A 109.6 . . ?
 C6 C7 H7B 109.6 . . ?
 H7A C7 H7B 108.1 . . ?
 C9 C10 H10D 109.5 . . ?
 C9 C10 H10E 109.5 . . ?
 C9 C10 H10F 109.5 . . ?
 H10D C10 H10E 109.5 . . ?
 H10D C10 H10F 109.5 . . ?
 H10E C10 H10F 109.5 . . ?
 C1B C2B H2B 121.5 . . ?
 C3B C2B C1B 117.07(19) . . ?
 C3B C2B H2B 121.5 . . ?
 C5B C6B H6BA 109.8 . . ?
 C5B C6B H6BB 109.8 . . ?
 C5B C6B C7B 109.50(17) . . ?
 H6BA C6B H6BB 108.2 . . ?
 C7B C6B H6BA 109.8 . . ?
 C7B C6B H6BB 109.8 . . ?
 O3B C8B C9B 111.06(17) . . ?
 O3B C8B H8B 109.6 . . ?
 O3B C8B C7B 107.38(17) . . ?
 C9B C8B H8B 109.6 . . ?
 C7B C8B C9B 109.51(16) . . ?
 C7B C8B H8B 109.6 . . ?
 C9B C10B H10A 109.5 . . ?
 C9B C10B H10B 109.5 . . ?
 C9B C10B H10C 109.5 . . ?
 H10A C10B H10B 109.5 . . ?
 H10A C10B H10C 109.5 . . ?
 H10B C10B H10C 109.5 . . ?
 C6B C7B H7BA 109.6 . . ?
 C6B C7B H7BB 109.6 . . ?
 C8B C7B C6B 110.38(17) . . ?
 C8B C7B H7BA 109.6 . . ?
 C8B C7B H7BB 109.6 . . ?
 H7BA C7B H7BB 108.1 . . ?


_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  1.211
_oxdiff_exptl_absorpt_empirical_full_min  0.637
