data_ed27a_0m_2
_audit_creation_date               2020-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number       '2014/7'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Sarlah, D.' sarlah@illinois.edu
;
University of Illinois at Urbana-Champaign
Department of Chemistry
600 S. Mathews Ave
Urbana
61801
USA
;
 'Shved, A.S.' shvedalx@illinois.edu
;
University of Illinois at Urbana-Champaign
Department of Chemistry
600 S. Mathews Ave
Urbana
61801
USA
;

_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic         
 (5R*,11S*,12S*,14R*)-4-chloro-8-methyl-2-(trifluoromethyl)-5,11-dihydro-7H-11,5-[2,3]epoxirenopyrido[2,3-d][1,2,4]triazolo[1,2-a]pyridazine-7,9(8H)-dione
_chemical_formula_moiety           'C13 H8 Cl F3 N4 O3, 0.5(C H2 Cl2)'
_chemical_formula_sum              'C13.50 H9 Cl2 F3 N4 O3'
_chemical_formula_weight           403.15
_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' 0.0033 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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 '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'

_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             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     24.6871(11)
_cell_length_b                     6.8296(3)
_cell_length_c                     21.0493(9)
_cell_angle_alpha                  90
_cell_angle_beta                   119.6990(10)
_cell_angle_gamma                  90
_cell_volume                       3082.8(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      69154
_cell_measurement_temperature      99.99
_cell_measurement_theta_max        28.323
_cell_measurement_theta_min        3.131
_shelx_estimated_absorpt_T_max     0.773
_shelx_estimated_absorpt_T_min     0.727
_exptl_absorpt_coefficient_mu      0.479
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6779
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9091.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.737
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1624
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 3.00 3.00 2.00 0.1060
 -1.00 0.00 1.00 0.2220
 1.00 0.00 -1.00 0.3120
 -3.00 -2.00 0.00 0.3720
 -1.00 1.00 -2.00 0.2780
 1.00 -1.00 2.00 0.2610
 -2.00 0.00 1.00 0.3030
 2.00 0.00 -1.00 0.3530
 -3.00 0.00 1.00 0.3170
 0.00 0.00 -1.00 0.2270
 2.00 -1.00 -4.00 0.3240
 3.00 -1.00 -4.00 0.3000
 0.00 1.00 -3.00 0.2430
 -3.00 -1.00 5.00 0.2700
 0.00 0.00 1.00 0.2880
 7.00 -2.00 -5.00 0.2750
 -6.00 -6.00 7.00 0.3090
 7.00 -1.00 -5.00 0.2880
 1.00 -7.00 3.00 0.3010

_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.709
_exptl_crystal_size_mid            0.614
_exptl_crystal_size_min            0.567
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0364
_diffrn_reflns_av_unetI/netI       0.0129
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         32
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              100114
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.337
_diffrn_reflns_theta_min           3.130
_diffrn_ambient_temperature        99.99
_diffrn_detector                   'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              'charge integrated pixel array'
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device         'kappa diffractometer'
_diffrn_measurement_device_type    DUO_PhotonII_Mo
_diffrn_measurement_method         'profile data from φ and ω scans'
_diffrn_radiation_monochromator    'multilayer mirrors'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_target              Mo
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3673
_reflns_number_total               3825
_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         'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.414
_refine_diff_density_min           -0.353
_refine_diff_density_rms           0.050
_refine_ls_extinction_coef         0.0010(3)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       246
_refine_ls_number_reflns           3825
_refine_ls_number_restraints       13
_refine_ls_R_factor_all            0.0294
_refine_ls_R_factor_gt             0.0283
_refine_ls_restrained_S_all        1.036
_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)+(0.0331P)²+4.2149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0730
_refine_ls_wR_factor_ref           0.0740
_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
2. Restrained distances
 Cl2-C30 \\sim C30-Cl3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Fixed Sof: Cl2(0.5) Cl3(0.5) C30(0.5) H30A(0.5) H30B(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Cl1 Cl 0.80326(2) 0.56656(4) 0.63991(2) 0.02182(9) Uani 1 1 d . . . . .
 F1 F 0.66608(4) 0.41391(14) 0.35522(5) 0.0359(2) Uani 1 1 d . . . . .
 F2 F 0.60256(5) 0.28205(14) 0.38393(5) 0.0398(2) Uani 1 1 d . . . . .
 F3 F 0.57649(5) 0.54259(15) 0.31865(4) 0.0403(2) Uani 1 1 d . . . . .
 O1 O 0.69367(4) 1.14554(13) 0.55359(5) 0.01856(18) Uani 1 1 d . . . . .
 O2 O 0.68791(4) 0.54408(14) 0.71994(5) 0.0228(2) Uani 1 1 d . . . . .
 O3 O 0.49671(4) 0.70985(13) 0.52970(5) 0.01893(18) Uani 1 1 d . . . . .
 N1 N 0.61210(4) 0.70595(14) 0.44793(5) 0.01513(19) Uani 1 1 d . . . . .
 N2 N 0.65056(4) 0.82919(15) 0.65136(5) 0.01560(19) Uani 1 1 d . . . . .
 N3 N 0.59089(4) 0.87806(15) 0.58852(5) 0.01469(19) Uani 1 1 d . . . . .
 N4 N 0.58339(4) 0.58987(15) 0.63359(5) 0.0163(2) Uani 1 1 d . . . . .
 C1 C 0.62362(6) 0.45425(18) 0.37477(7) 0.0209(2) Uani 1 1 d . . . . .
 C2 C 0.65053(5) 0.57273(16) 0.44442(6) 0.0161(2) Uani 1 1 d . . . . .
 C3 C 0.70987(5) 0.52751(17) 0.50031(7) 0.0169(2) Uani 1 1 d . . . . .
 H3 H 0.7352 0.4348 0.4934 0.020 Uiso 1 1 calc R U . . .
 C4 C 0.73105(5) 0.62271(17) 0.56693(6) 0.0155(2) Uani 1 1 d . . . . .
 C5 C 0.69316(5) 0.76093(16) 0.57333(6) 0.0140(2) Uani 1 1 d . . . . .
 C6 C 0.63492(5) 0.79815(16) 0.51179(6) 0.0138(2) Uani 1 1 d . . . . .
 C7 C 0.59783(5) 0.94994(16) 0.52587(6) 0.0143(2) Uani 1 1 d . . . . .
 H7 H 0.5566 0.9765 0.4814 0.017 Uiso 1 1 calc R U . . .
 C8 C 0.63660(5) 1.13651(17) 0.55637(6) 0.0167(2) Uani 1 1 d . . . . .
 H8 H 0.6147 1.2615 0.5543 0.020 Uiso 1 1 calc R U . . .
 C9 C 0.69668(5) 1.09475(17) 0.62163(6) 0.0172(2) Uani 1 1 d . . . . .
 H9 H 0.7143 1.1915 0.6627 0.021 Uiso 1 1 calc R U . . .
 C10 C 0.70390(5) 0.87558(17) 0.63946(6) 0.0153(2) Uani 1 1 d . . . . .
 H10 H 0.7450 0.8443 0.6833 0.018 Uiso 1 1 calc R U . . .
 C11 C 0.64576(5) 0.64070(18) 0.67356(6) 0.0168(2) Uani 1 1 d . . . . .
 C12 C 0.55057(5) 0.72172(17) 0.57765(6) 0.0151(2) Uani 1 1 d . . . . .
 C13 C 0.55672(6) 0.41365(19) 0.64617(7) 0.0209(2) Uani 1 1 d . . . . .
 H13A H 0.5900 0.3353 0.6848 0.031 Uiso 1 1 calc R U . . .
 H13B H 0.5359 0.3367 0.6010 0.031 Uiso 1 1 calc R U . . .
 H13C H 0.5263 0.4505 0.6611 0.031 Uiso 1 1 calc R U . . .
 Cl2 Cl 0.4557(2) 1.0697(5) 0.2793(2) 0.0227(5) Uani 0.5 1 d D U P A -1
 Cl3 Cl 0.5390(3) 1.0733(7) 0.2173(3) 0.0401(11) Uani 0.5 1 d D U P A -1
 C30 C 0.51242(14) 0.9385(4) 0.26857(15) 0.0273(6) Uani 0.5 1 d D U P A -1
 H30A H 0.4943 0.8130 0.2435 0.033 Uiso 0.5 1 calc R U P A -1
 H30B H 0.5483 0.9083 0.3174 0.033 Uiso 0.5 1 calc R U P A -1


_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
 Cl1 C4 1.7237(11) . ?
 F1 C1 1.3308(15) . ?
 F2 C1 1.3379(15) . ?
 F3 C1 1.3234(15) . ?
 O1 C8 1.4400(13) . ?
 O1 C9 1.4393(14) . ?
 O2 C11 1.2103(15) . ?
 O3 C12 1.2098(14) . ?
 N1 C2 1.3426(15) . ?
 N1 C6 1.3307(14) . ?
 N2 N3 1.4493(12) . ?
 N2 C10 1.4914(14) . ?
 N2 C11 1.3944(15) . ?
 N3 C7 1.4944(14) . ?
 N3 C12 1.3991(15) . ?
 N4 C11 1.3840(15) . ?
 N4 C12 1.3814(15) . ?
 N4 C13 1.4577(15) . ?
 C1 C2 1.5102(16) . ?
 C2 C3 1.3849(16) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.3914(17) . ?
 C4 C5 1.3816(15) . ?
 C5 C6 1.4016(15) . ?
 C5 C10 1.5019(15) . ?
 C6 C7 1.5064(15) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.5307(16) . ?
 C8 H8 1.0000 . ?
 C8 C9 1.4660(15) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.5319(16) . ?
 C10 H10 1.0000 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 Cl2 C30 1.768(4) . ?
 Cl3 C30 1.773(4) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 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
 C9 O1 C8 61.21(7) . . ?
 C6 N1 C2 114.78(10) . . ?
 N3 N2 C10 112.37(8) . . ?
 C11 N2 N3 107.56(9) . . ?
 C11 N2 C10 118.76(9) . . ?
 N2 N3 C7 111.84(8) . . ?
 C12 N3 N2 107.01(9) . . ?
 C12 N3 C7 119.33(9) . . ?
 C11 N4 C13 124.28(10) . . ?
 C12 N4 C11 111.14(10) . . ?
 C12 N4 C13 124.48(10) . . ?
 F1 C1 F2 106.52(11) . . ?
 F1 C1 C2 112.10(10) . . ?
 F2 C1 C2 110.27(10) . . ?
 F3 C1 F1 107.29(11) . . ?
 F3 C1 F2 107.26(11) . . ?
 F3 C1 C2 113.06(10) . . ?
 N1 C2 C1 115.70(10) . . ?
 N1 C2 C3 125.69(11) . . ?
 C3 C2 C1 118.46(10) . . ?
 C2 C3 H3 121.2 . . ?
 C2 C3 C4 117.59(10) . . ?
 C4 C3 H3 121.2 . . ?
 C3 C4 Cl1 120.03(9) . . ?
 C5 C4 Cl1 121.08(9) . . ?
 C5 C4 C3 118.88(10) . . ?
 C4 C5 C6 117.90(10) . . ?
 C4 C5 C10 129.01(10) . . ?
 C6 C5 C10 113.03(9) . . ?
 N1 C6 C5 125.08(10) . . ?
 N1 C6 C7 122.01(10) . . ?
 C5 C6 C7 112.84(10) . . ?
 N3 C7 C6 107.10(9) . . ?
 N3 C7 H7 112.1 . . ?
 N3 C7 C8 102.98(9) . . ?
 C6 C7 H7 112.1 . . ?
 C6 C7 C8 109.92(9) . . ?
 C8 C7 H7 112.1 . . ?
 O1 C8 C7 116.08(9) . . ?
 O1 C8 H8 118.7 . . ?
 O1 C8 C9 59.37(7) . . ?
 C7 C8 H8 118.7 . . ?
 C9 C8 C7 111.29(10) . . ?
 C9 C8 H8 118.7 . . ?
 O1 C9 C8 59.42(7) . . ?
 O1 C9 H9 119.1 . . ?
 O1 C9 C10 114.94(9) . . ?
 C8 C9 H9 119.1 . . ?
 C8 C9 C10 111.14(10) . . ?
 C10 C9 H9 119.1 . . ?
 N2 C10 C5 106.25(9) . . ?
 N2 C10 C9 104.08(9) . . ?
 N2 C10 H10 112.1 . . ?
 C5 C10 C9 109.68(9) . . ?
 C5 C10 H10 112.1 . . ?
 C9 C10 H10 112.1 . . ?
 O2 C11 N2 126.28(11) . . ?
 O2 C11 N4 127.34(12) . . ?
 N4 C11 N2 106.35(10) . . ?
 O3 C12 N3 125.90(11) . . ?
 O3 C12 N4 127.26(11) . . ?
 N4 C12 N3 106.79(9) . . ?
 N4 C13 H13A 109.5 . . ?
 N4 C13 H13B 109.5 . . ?
 N4 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 Cl2 C30 Cl3 111.71(19) . . ?
 Cl2 C30 H30A 109.3 . . ?
 Cl2 C30 H30B 109.3 . . ?
 Cl3 C30 H30A 109.3 . . ?
 Cl3 C30 H30B 109.3 . . ?
 H30A C30 H30B 107.9 . . ?

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
 Cl1 C4 C5 C6 -179.64(8) . . . . ?
 Cl1 C4 C5 C10 -2.76(17) . . . . ?
 F1 C1 C2 N1 144.57(11) . . . . ?
 F1 C1 C2 C3 -39.72(15) . . . . ?
 F2 C1 C2 N1 -96.93(13) . . . . ?
 F2 C1 C2 C3 78.78(14) . . . . ?
 F3 C1 C2 N1 23.14(15) . . . . ?
 F3 C1 C2 C3 -161.15(11) . . . . ?
 O1 C8 C9 C10 -107.25(10) . . . . ?
 O1 C9 C10 N2 -124.74(9) . . . . ?
 O1 C9 C10 C5 -11.41(13) . . . . ?
 N1 C2 C3 C4 2.42(18) . . . . ?
 N1 C6 C7 N3 119.90(11) . . . . ?
 N1 C6 C7 C8 -128.92(11) . . . . ?
 N2 N3 C7 C6 53.29(11) . . . . ?
 N2 N3 C7 C8 -62.60(11) . . . . ?
 N2 N3 C12 O3 -179.40(10) . . . . ?
 N2 N3 C12 N4 3.00(11) . . . . ?
 N3 N2 C10 C5 -58.40(11) . . . . ?
 N3 N2 C10 C9 57.37(11) . . . . ?
 N3 N2 C11 O2 172.64(11) . . . . ?
 N3 N2 C11 N4 -8.98(11) . . . . ?
 N3 C7 C8 O1 124.32(10) . . . . ?
 N3 C7 C8 C9 59.03(11) . . . . ?
 C1 C2 C3 C4 -172.81(10) . . . . ?
 C2 N1 C6 C5 -2.15(16) . . . . ?
 C2 N1 C6 C7 -179.02(10) . . . . ?
 C2 C3 C4 Cl1 177.51(9) . . . . ?
 C2 C3 C4 C5 -2.12(16) . . . . ?
 C3 C4 C5 C6 -0.03(16) . . . . ?
 C3 C4 C5 C10 176.86(11) . . . . ?
 C4 C5 C6 N1 2.34(17) . . . . ?
 C4 C5 C6 C7 179.47(10) . . . . ?
 C4 C5 C10 N2 -121.69(12) . . . . ?
 C4 C5 C10 C9 126.39(12) . . . . ?
 C5 C6 C7 N3 -57.32(12) . . . . ?
 C5 C6 C7 C8 53.86(12) . . . . ?
 C6 N1 C2 C1 175.04(10) . . . . ?
 C6 N1 C2 C3 -0.31(17) . . . . ?
 C6 C5 C10 N2 55.32(12) . . . . ?
 C6 C5 C10 C9 -56.60(12) . . . . ?
 C6 C7 C8 O1 10.46(13) . . . . ?
 C6 C7 C8 C9 -54.83(12) . . . . ?
 C7 N3 C12 O3 -51.23(15) . . . . ?
 C7 N3 C12 N4 131.18(10) . . . . ?
 C7 C8 C9 O1 108.52(10) . . . . ?
 C7 C8 C9 C10 1.27(13) . . . . ?
 C8 O1 C9 C10 100.79(11) . . . . ?
 C8 C9 C10 N2 -59.69(11) . . . . ?
 C8 C9 C10 C5 53.64(12) . . . . ?
 C9 O1 C8 C7 -100.37(11) . . . . ?
 C10 N2 N3 C7 3.89(12) . . . . ?
 C10 N2 N3 C12 136.29(9) . . . . ?
 C10 N2 C11 O2 43.66(16) . . . . ?
 C10 N2 C11 N4 -137.96(10) . . . . ?
 C10 C5 C6 N1 -175.03(10) . . . . ?
 C10 C5 C6 C7 2.09(13) . . . . ?
 C11 N2 N3 C7 -128.64(9) . . . . ?
 C11 N2 N3 C12 3.76(11) . . . . ?
 C11 N2 C10 C5 68.34(12) . . . . ?
 C11 N2 C10 C9 -175.90(9) . . . . ?
 C11 N4 C12 O3 173.48(11) . . . . ?
 C11 N4 C12 N3 -8.97(12) . . . . ?
 C12 N3 C7 C6 -72.62(12) . . . . ?
 C12 N3 C7 C8 171.48(9) . . . . ?
 C12 N4 C11 O2 -170.33(12) . . . . ?
 C12 N4 C11 N2 11.32(12) . . . . ?
 C13 N4 C11 O2 6.14(19) . . . . ?
 C13 N4 C11 N2 -172.21(10) . . . . ?
 C13 N4 C12 O3 -2.98(18) . . . . ?
 C13 N4 C12 N3 174.57(10) . . . . ?

_olex2_date_sample_data_collection  2019-12-17
_olex2_date_sample_submission      2019-12-16
_olex2_exptl_crystal_mounting_method 
 'Mounted using Paratone-N oil on a Cryo-Loop with (7 1 -7) face roughly perpendicular to the spindle axis'
_olex2_submission_original_sample_id  D27A
_olex2_submission_special_instructions  'No special instructions were received'
