data_cl171128-2
_audit_creation_date               2018-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(Br0.15 I1.35 Pb0.5), 2(C0.5 N0.9), 0(N24)'
_chemical_formula_sum              'C H5.10 Br0.30 I2.70 N1.90 Pb'
_chemical_formula_weight           617.66
_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'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 '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'
 'Pb' 'Pb' -3.3944 10.1111
 '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        'cubic'
_space_group_IT_number             221
_space_group_name_H-M_alt          'P m -3 m'
_space_group_name_Hall             '-P 4 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x, z'
 '-x, -y, z'
 'y, -x, z'
 'x, -z, y'
 'x, -y, -z'
 'x, z, -y'
 'z, y, -x'
 '-x, y, -z'
 '-z, y, x'
 'z, x, y'
 'y, z, x'
 '-y, -z, x'
 'z, -x, -y'
 '-y, z, -x'
 '-z, -x, y'
 '-z, x, -y'
 'y, -z, -x'
 'y, x, -z'
 '-y, -x, -z'
 '-x, z, y'
 '-x, -z, -y'
 'z, -y, x'
 '-z, -y, -x'
 '-x, -y, -z'
 'y, -x, -z'
 'x, y, -z'
 '-y, x, -z'
 '-x, z, -y'
 '-x, y, z'
 '-x, -z, y'
 '-z, -y, x'
 'x, -y, z'
 'z, -y, -x'
 '-z, -x, -y'
 '-y, -z, -x'
 'y, z, -x'
 '-z, x, y'
 'y, -z, x'
 'z, x, -y'
 'z, -x, y'
 '-y, z, x'
 '-y, -x, z'
 'y, x, z'
 'x, -z, -y'
 'x, z, y'
 '-z, y, -x'
 'z, y, x'

_cell_length_a                     6.25232(19)
_cell_length_b                     6.25232(19)
_cell_length_c                     6.25232(19)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       244.41(2)
_cell_formula_units_Z              0.99984
_cell_measurement_reflns_used      727
_cell_measurement_temperature      173
_cell_measurement_theta_max        27.0190
_cell_measurement_theta_min        3.2360
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      26.931
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.49927
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      4.196
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               260
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0641
_diffrn_reflns_av_unetI/netI       0.0213
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         3
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         8
_diffrn_reflns_limit_k_min         -8
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -8
_diffrn_reflns_number              1847
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.394
_diffrn_reflns_theta_min           3.258
_diffrn_ambient_temperature        173
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.1903
_diffrn_detector_type              Sapphire3
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -48.00  -8.00   1.00    2.00    --   24.26 -77.00 -30.00   40
  2  ω     -4.00  69.00   1.00    2.00    --   24.26 -99.00 -90.00   73
  3  ω    -47.00  45.00   1.00    2.00    --  -22.85  57.00-150.00   92
  4  ω    -85.00   7.00   1.00    2.00    --  -22.85 -77.00   0.00   92
  5  ω    -91.00  -2.00   1.00    2.00    --  -22.85 -57.00  60.00   89
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0476384000
_diffrn_orient_matrix_UB_12        -0.0975398000
_diffrn_orient_matrix_UB_13        0.0329910000
_diffrn_orient_matrix_UB_21        0.1025036000
_diffrn_orient_matrix_UB_22        0.0415158000
_diffrn_orient_matrix_UB_23        -0.0251841000
_diffrn_orient_matrix_UB_31        0.0093973000
_diffrn_orient_matrix_UB_32        0.0404511000
_diffrn_orient_matrix_UB_33        0.1055873000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  91
_reflns_number_total               91
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       27.42
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43 (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      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           1.345
_refine_diff_density_min           -2.582
_refine_diff_density_rms           0.600
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.426
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       15
_refine_ls_number_reflns           91
_refine_ls_number_restraints       9
_refine_ls_R_factor_all            0.0426
_refine_ls_R_factor_gt             0.0426
_refine_ls_restrained_S_all        1.350
_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)+(0.0655P)²+0.0852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0959
_refine_ls_wR_factor_ref           0.0959
_refine_special_details            ?
_olex2_refinement_description
;
1. Shared sites
{C2, N2}
2. Restrained distances
 N3-C1
 1.33 with sigma of 0.02
 C2-C1
 0.735 with sigma of 0.02
 N0AA-C1
 1.33 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim N0AA \\sim C2 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uiso(C2) = Uiso(N2)
4. Others
 Fixed Sof: Br2(0.00625) I1(0.05625) C2(0.00208) N3(0.01875) N2(0.00208)
 C1(0.01875) N0AA(0.01875)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       direct
_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
 Pb1 Pb 0.0000 0.0000 0.0000 0.0192(6) Uani 1 48 d S T P . .
 Br2 Br 0.0000 -0.5000 0.0000 0.12(5) Uani 0.1 16 d S T P . .
 I1 I 0.0000 -0.5000 0.0574(19) 0.059(4) Uani 0.225 4 d S T P . .
 C2 C -0.382(3) -0.5000 0.5000 0.062(18) Uiso 0.0166 8 d DS TU P A 1
 N3 N -0.288(3) -0.5000 0.5000 0.062(17) Uiso 0.15 8 d DS TU P A 3
 N2 N -0.382(3) -0.5000 0.5000 0.062(18) Uiso 0.0166 8 d S T P A 2
 C1 C -0.5000 -0.5000 0.5000 0.063(16) Uiso 0.9 48 d DS TU P A 3
 N0AA N -0.377(2) -0.623(2) 0.377(2) 0.064(17) Uiso 0.1125 6 d DS TU P . .


_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
 Pb1 Br2 3.12616(10) 5_556 ?
 Pb1 Br2 3.12616(10) 2_455 ?
 Pb1 Br2 3.12616(10) 1_565 ?
 Pb1 Br2 3.12616(10) . ?
 Pb1 Br2 3.12616(10) 5 ?
 Pb1 Br2 3.12616(10) 2 ?
 Pb1 I1 3.1467(14) . ?
 Pb1 I1 3.1467(14) 35_554 ?
 Pb1 I1 3.1467(14) 12_655 ?
 Pb1 I1 3.1467(14) 1_565 ?
 Pb1 I1 3.1467(14) 25_545 ?
 Pb1 I1 3.1467(14) 36_455 ?
 Br2 Pb1 3.12616(10) 1_545 ?
 Br2 I1 0.359(12) 25_545 ?
 Br2 I1 0.359(12) 32_545 ?
 Br2 I1 0.359(12) 8 ?
 I1 Pb1 3.1467(14) 1_545 ?
 I1 I1 0.507(17) 8 ?
 I1 I1 0.72(2) 25_545 ?
 I1 I1 0.507(17) 32_545 ?
 C2 C2 1.04(3) 2_455 ?
 C2 C2 1.04(3) 8_455 ?
 C2 C2 1.04(3) 32_546 ?
 C2 C2 1.04(3) 26_546 ?
 C2 C2 1.47(4) 25_446 ?
 C2 N0AA 1.085(18) 28_456 ?
 C2 N0AA 1.85(3) 26_546 ?
 C2 N0AA 1.85(3) 3_445 ?
 C2 N0AA 1.085(18) 27_556 ?
 C2 N0AA 1.085(18) . ?
 C2 N0AA 1.085(18) 2_455 ?
 C2 N0AA 1.85(3) 4_545 ?
 N3 N3 1.87(3) 26_546 ?
 N3 N3 1.87(3) 8_455 ?
 N3 N3 1.87(3) 32_546 ?
 N3 N3 1.87(3) 2_455 ?
 N3 C1 1.33(2) . ?
 N3 N0AA 1.220(14) 28_456 ?
 N3 N0AA 1.220(14) 27_556 ?
 N3 N0AA 1.220(14) . ?
 N3 N0AA 1.220(14) 2_455 ?
 N2 N2 1.04(3) 8_455 ?
 N2 N2 1.04(3) 32_546 ?
 N2 N2 1.47(4) 25_446 ?
 N2 N2 1.04(3) 26_546 ?
 N2 N2 1.04(3) 2_455 ?
 N2 N0AA 1.85(3) 26_546 ?
 N2 N0AA 1.85(3) 4_545 ?
 N2 N0AA 1.085(18) 27_556 ?
 N2 N0AA 1.85(3) 3_445 ?
 N2 N0AA 1.085(18) . ?
 N2 N0AA 1.085(18) 28_456 ?
 N2 N0AA 1.085(18) 2_455 ?
 C1 N3 1.33(2) 32_546 ?
 C1 N3 1.33(2) 25_446 ?
 C1 N3 1.33(2) 26_546 ?
 C1 N3 1.33(2) 8_455 ?
 C1 N3 1.33(2) 2_455 ?
 C1 N0AA 1.33(2) . ?
 C1 N0AA 1.33(2) 26_546 ?
 C1 N0AA 1.33(2) 25_446 ?
 C1 N0AA 1.33(2) 28_456 ?
 C1 N0AA 1.33(2) 4_545 ?
 C1 N0AA 1.33(2) 3_445 ?
 N0AA C2 1.085(18) 26_546 ?
 N0AA C2 1.085(18) 8_455 ?
 N0AA N3 1.220(14) 26_546 ?
 N0AA N3 1.220(14) 8_455 ?
 N0AA N2 1.085(18) 8_455 ?
 N0AA N2 1.085(18) 26_546 ?
 N0AA N0AA 1.53(3) 4_545 ?
 N0AA N0AA 1.53(3) 27_556 ?

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
 Br2 Pb1 Br2 90.0 5_556 . ?
 Br2 Pb1 Br2 90.0 5 2_455 ?
 Br2 Pb1 Br2 90.0 5 2 ?
 Br2 Pb1 Br2 180.0 5_556 5 ?
 Br2 Pb1 Br2 90.0 5_556 2 ?
 Br2 Pb1 Br2 90.0 . 5 ?
 Br2 Pb1 Br2 90.0 . 2_455 ?
 Br2 Pb1 Br2 90.0 5_556 1_565 ?
 Br2 Pb1 Br2 90.0 1_565 2_455 ?
 Br2 Pb1 Br2 180.0 . 1_565 ?
 Br2 Pb1 Br2 90.0 . 2 ?
 Br2 Pb1 Br2 90.0 5 1_565 ?
 Br2 Pb1 Br2 90.0 1_565 2 ?
 Br2 Pb1 Br2 90.0 5_556 2_455 ?
 Br2 Pb1 Br2 180.0 2_455 2 ?
 Br2 Pb1 I1 6.5(2) 1_565 1_565 ?
 Br2 Pb1 I1 6.5(2) 5 35_554 ?
 Br2 Pb1 I1 83.5(2) 5_556 1_565 ?
 Br2 Pb1 I1 90.0 2 1_565 ?
 Br2 Pb1 I1 6.5(2) 2_455 36_455 ?
 Br2 Pb1 I1 6.5(2) . 25_545 ?
 Br2 Pb1 I1 96.5(2) 5 1_565 ?
 Br2 Pb1 I1 173.5(2) 1_565 25_545 ?
 Br2 Pb1 I1 83.5(2) 2_455 35_554 ?
 Br2 Pb1 I1 90.0 2 25_545 ?
 Br2 Pb1 I1 173.5(2) 2 36_455 ?
 Br2 Pb1 I1 96.5(2) . 12_655 ?
 Br2 Pb1 I1 173.5(2) . 1_565 ?
 Br2 Pb1 I1 173.5(2) 2_455 12_655 ?
 Br2 Pb1 I1 173.5(2) 5_556 35_554 ?
 Br2 Pb1 I1 90.0 2_455 1_565 ?
 Br2 Pb1 I1 83.5(2) 5_556 . ?
 Br2 Pb1 I1 96.5(2) 5_556 25_545 ?
 Br2 Pb1 I1 6.5(2) . . ?
 Br2 Pb1 I1 83.5(2) 5 25_545 ?
 Br2 Pb1 I1 96.5(2) 5 . ?
 Br2 Pb1 I1 90.0 2_455 25_545 ?
 Br2 Pb1 I1 173.5(2) 1_565 . ?
 Br2 Pb1 I1 90.0 5_556 12_655 ?
 Br2 Pb1 I1 90.0 2_455 . ?
 Br2 Pb1 I1 83.5(2) 1_565 12_655 ?
 Br2 Pb1 I1 90.0 2 . ?
 Br2 Pb1 I1 6.5(2) 2 12_655 ?
 Br2 Pb1 I1 90.0 5_556 36_455 ?
 Br2 Pb1 I1 90.0 . 35_554 ?
 Br2 Pb1 I1 83.5(2) . 36_455 ?
 Br2 Pb1 I1 90.0 1_565 35_554 ?
 Br2 Pb1 I1 90.0 5 36_455 ?
 Br2 Pb1 I1 96.5(2) 2 35_554 ?
 Br2 Pb1 I1 96.5(2) 1_565 36_455 ?
 Br2 Pb1 I1 90.0 5 12_655 ?
 I1 Pb1 I1 96.5(2) . 12_655 ?
 I1 Pb1 I1 13.1(4) . 25_545 ?
 I1 Pb1 I1 96.5(2) 12_655 35_554 ?
 I1 Pb1 I1 180.0 36_455 12_655 ?
 I1 Pb1 I1 96.5(2) 1_565 35_554 ?
 I1 Pb1 I1 83.5(2) 1_565 12_655 ?
 I1 Pb1 I1 96.5(2) 36_455 1_565 ?
 I1 Pb1 I1 96.5(2) 25_545 12_655 ?
 I1 Pb1 I1 96.5(2) . 35_554 ?
 I1 Pb1 I1 180.0 1_565 25_545 ?
 I1 Pb1 I1 83.5(2) 25_545 35_554 ?
 I1 Pb1 I1 83.5(2) . 36_455 ?
 I1 Pb1 I1 83.5(2) 36_455 25_545 ?
 I1 Pb1 I1 166.9(4) . 1_565 ?
 I1 Pb1 I1 83.5(2) 36_455 35_554 ?
 Pb1 Br2 Pb1 180.0 . 1_545 ?
 I1 Br2 Pb1 90.0 25_545 . ?
 I1 Br2 Pb1 90.0 8 . ?
 I1 Br2 Pb1 90.0 25_545 1_545 ?
 I1 Br2 Pb1 90.0 32_545 . ?
 I1 Br2 Pb1 90.0 8 1_545 ?
 I1 Br2 Pb1 90.0 32_545 1_545 ?
 I1 Br2 I1 180.0 32_545 8 ?
 I1 Br2 I1 90.000(3) 32_545 25_545 ?
 I1 Br2 I1 90.000(4) 8 25_545 ?
 Pb1 I1 Pb1 166.9(4) 1_545 . ?
 I1 I1 Pb1 85.38(15) 32_545 1_545 ?
 I1 I1 Pb1 85.38(15) 32_545 . ?
 I1 I1 Pb1 83.5(2) 25_545 . ?
 I1 I1 Pb1 85.38(15) 8 1_545 ?
 I1 I1 Pb1 83.5(2) 25_545 1_545 ?
 I1 I1 Pb1 85.38(15) 8 . ?
 I1 I1 I1 90.003(1) 32_545 8 ?
 I1 I1 I1 45.002(1) 8 25_545 ?
 I1 I1 I1 45.002(2) 32_545 25_545 ?
 C2 C2 C2 89.999(2) 26_546 2_455 ?
 C2 C2 C2 45.000(1) 2_455 25_446 ?
 C2 C2 C2 45.0 8_455 25_446 ?
 C2 C2 C2 59.999(2) 32_546 2_455 ?
 C2 C2 C2 45.000(1) 32_546 25_446 ?
 C2 C2 C2 45.000(1) 26_546 25_446 ?
 C2 C2 C2 89.999(1) 8_455 32_546 ?
 C2 C2 C2 59.999(1) 8_455 26_546 ?
 C2 C2 C2 59.999(2) 8_455 2_455 ?
 C2 C2 C2 59.999(2) 26_546 32_546 ?
 C2 C2 N0AA 121.4(11) 8_455 28_456 ?
 C2 C2 N0AA 30.005(7) 26_546 4_545 ?
 C2 C2 N0AA 35.8(5) 25_446 3_445 ?
 C2 C2 N0AA 121.4(11) 26_546 28_456 ?
 C2 C2 N0AA 73.7(4) 26_546 3_445 ?
 C2 C2 N0AA 61.4(11) 32_546 28_456 ?
 C2 C2 N0AA 73.7(4) 2_455 26_546 ?
 C2 C2 N0AA 61.4(11) 2_455 28_456 ?
 C2 C2 N0AA 35.8(5) 25_446 4_545 ?
 C2 C2 N0AA 121.4(11) 8_455 27_556 ?
 C2 C2 N0AA 30.005(7) 2_455 3_445 ?
 C2 C2 N0AA 61.4(11) 26_546 27_556 ?
 C2 C2 N0AA 30.005(7) 26_546 26_546 ?
 C2 C2 N0AA 61.4(11) 32_546 27_556 ?
 C2 C2 N0AA 30.005(7) 8_455 4_545 ?
 C2 C2 N0AA 121.4(11) 2_455 27_556 ?
 C2 C2 N0AA 73.7(4) 2_455 4_545 ?
 C2 C2 N0AA 61.4(11) 8_455 2_455 ?
 C2 C2 N0AA 30.005(6) 8_455 3_445 ?
 C2 C2 N0AA 121.4(11) 26_546 2_455 ?
 C2 C2 N0AA 73.7(4) 32_546 3_445 ?
 C2 C2 N0AA 121.4(11) 32_546 2_455 ?
 C2 C2 N0AA 121.4(11) 2_455 . ?
 C2 C2 N0AA 61.4(11) 2_455 2_455 ?
 C2 C2 N0AA 73.7(4) 8_455 26_546 ?
 C2 C2 N0AA 61.4(11) 8_455 . ?
 C2 C2 N0AA 30.005(6) 32_546 26_546 ?
 C2 C2 N0AA 61.4(11) 26_546 . ?
 C2 C2 N0AA 35.8(5) 25_446 26_546 ?
 C2 C2 N0AA 121.4(11) 32_546 . ?
 C2 C2 N0AA 73.7(4) 32_546 4_545 ?
 N0AA C2 C2 91.7(13) . 25_446 ?
 N0AA C2 C2 91.7(13) 27_556 25_446 ?
 N0AA C2 C2 91.7(13) 28_456 25_446 ?
 N0AA C2 C2 91.7(13) 2_455 25_446 ?
 N0AA C2 N0AA 177(3) . 28_456 ?
 N0AA C2 N0AA 127.5(18) 2_455 26_546 ?
 N0AA C2 N0AA 177(3) 27_556 2_455 ?
 N0AA C2 N0AA 91.4(11) 27_556 4_545 ?
 N0AA C2 N0AA 89.95(8) 28_456 2_455 ?
 N0AA C2 N0AA 91.4(11) 2_455 4_545 ?
 N0AA C2 N0AA 91.4(11) 28_456 26_546 ?
 N0AA C2 N0AA 91.4(11) . 3_445 ?
 N0AA C2 N0AA 48.9(6) 4_545 26_546 ?
 N0AA C2 N0AA 89.95(8) . 27_556 ?
 N0AA C2 N0AA 71.7(9) 3_445 26_546 ?
 N0AA C2 N0AA 127.5(18) 27_556 3_445 ?
 N0AA C2 N0AA 91.4(11) . 26_546 ?
 N0AA C2 N0AA 55.8(9) 2_455 3_445 ?
 N0AA C2 N0AA 55.8(9) 27_556 26_546 ?
 N0AA C2 N0AA 127.5(18) 28_456 4_545 ?
 N0AA C2 N0AA 55.8(9) . 4_545 ?
 N0AA C2 N0AA 48.9(6) 4_545 3_445 ?
 N0AA C2 N0AA 89.95(8) 28_456 27_556 ?
 N0AA C2 N0AA 89.95(8) . 2_455 ?
 N0AA C2 N0AA 91.4(11) 28_456 3_445 ?
 N3 N3 N3 60.0 8_455 26_546 ?
 N3 N3 N3 60.000(2) 26_546 32_546 ?
 N3 N3 N3 90.000(1) 8_455 32_546 ?
 N3 N3 N3 60.000(2) 8_455 2_455 ?
 N3 N3 N3 60.000(3) 32_546 2_455 ?
 N3 N3 N3 90.0 26_546 2_455 ?
 C1 N3 N3 45.000(1) . 26_546 ?
 C1 N3 N3 45.000(1) . 2_455 ?
 C1 N3 N3 45.0 . 8_455 ?
 C1 N3 N3 45.0 . 32_546 ?
 N0AA N3 N3 39.8(8) . 8_455 ?
 N0AA N3 N3 39.8(8) 28_456 2_455 ?
 N0AA N3 N3 96.9(11) 28_456 26_546 ?
 N0AA N3 N3 96.9(11) 28_456 8_455 ?
 N0AA N3 N3 39.8(8) 2_455 2_455 ?
 N0AA N3 N3 96.9(11) 27_556 8_455 ?
 N0AA N3 N3 96.9(11) . 2_455 ?
 N0AA N3 N3 39.8(8) 27_556 32_546 ?
 N0AA N3 N3 96.9(11) 27_556 2_455 ?
 N0AA N3 N3 39.8(8) . 26_546 ?
 N0AA N3 N3 96.9(11) 2_455 26_546 ?
 N0AA N3 N3 39.8(8) 2_455 8_455 ?
 N0AA N3 N3 39.8(8) 27_556 26_546 ?
 N0AA N3 N3 96.9(11) . 32_546 ?
 N0AA N3 N3 39.8(8) 28_456 32_546 ?
 N0AA N3 N3 96.9(11) 2_455 32_546 ?
 N0AA N3 C1 62.7(13) . . ?
 N0AA N3 C1 62.8(13) 27_556 . ?
 N0AA N3 C1 62.8(13) 28_456 . ?
 N0AA N3 C1 62.8(13) 2_455 . ?
 N0AA N3 N0AA 77.9(11) 28_456 2_455 ?
 N0AA N3 N0AA 126(3) 27_556 2_455 ?
 N0AA N3 N0AA 77.9(11) 28_456 27_556 ?
 N0AA N3 N0AA 126(3) . 28_456 ?
 N0AA N3 N0AA 77.9(11) . 27_556 ?
 N0AA N3 N0AA 77.9(11) . 2_455 ?
 N2 N2 N2 89.999(1) 8_455 32_546 ?
 N2 N2 N2 59.999(2) 32_546 2_455 ?
 N2 N2 N2 45.0 8_455 25_446 ?
 N2 N2 N2 59.999(2) 26_546 32_546 ?
 N2 N2 N2 45.000(1) 26_546 25_446 ?
 N2 N2 N2 59.999(2) 8_455 2_455 ?
 N2 N2 N2 45.000(1) 32_546 25_446 ?
 N2 N2 N2 89.999(2) 26_546 2_455 ?
 N2 N2 N2 59.999(1) 8_455 26_546 ?
 N2 N2 N2 45.000(1) 2_455 25_446 ?
 N2 N2 N0AA 121.4(11) 26_546 28_456 ?
 N2 N2 N0AA 30.005(7) 26_546 4_545 ?
 N2 N2 N0AA 35.8(5) 25_446 3_445 ?
 N2 N2 N0AA 61.4(11) 32_546 28_456 ?
 N2 N2 N0AA 30.005(6) 8_455 3_445 ?
 N2 N2 N0AA 61.4(11) 2_455 28_456 ?
 N2 N2 N0AA 30.005(6) 32_546 26_546 ?
 N2 N2 N0AA 121.4(11) 8_455 27_556 ?
 N2 N2 N0AA 73.7(4) 2_455 4_545 ?
 N2 N2 N0AA 73.7(4) 2_455 26_546 ?
 N2 N2 N0AA 73.7(4) 32_546 3_445 ?
 N2 N2 N0AA 61.4(11) 32_546 27_556 ?
 N2 N2 N0AA 30.005(7) 26_546 26_546 ?
 N2 N2 N0AA 61.4(11) 8_455 . ?
 N2 N2 N0AA 30.005(7) 8_455 4_545 ?
 N2 N2 N0AA 61.4(11) 8_455 2_455 ?
 N2 N2 N0AA 73.7(4) 32_546 4_545 ?
 N2 N2 N0AA 121.4(11) 26_546 2_455 ?
 N2 N2 N0AA 35.8(5) 25_446 4_545 ?
 N2 N2 N0AA 121.4(11) 32_546 2_455 ?
 N2 N2 N0AA 73.7(4) 26_546 3_445 ?
 N2 N2 N0AA 61.4(11) 2_455 2_455 ?
 N2 N2 N0AA 30.005(7) 2_455 3_445 ?
 N2 N2 N0AA 61.4(11) 26_546 . ?
 N2 N2 N0AA 73.7(4) 8_455 26_546 ?
 N2 N2 N0AA 121.4(11) 32_546 . ?
 N2 N2 N0AA 121.4(11) 8_455 28_456 ?
 N2 N2 N0AA 121.4(11) 2_455 . ?
 N2 N2 N0AA 35.8(5) 25_446 26_546 ?
 N2 N2 N0AA 61.4(11) 26_546 27_556 ?
 N2 N2 N0AA 121.4(11) 2_455 27_556 ?
 N0AA N2 N2 91.7(13) 28_456 25_446 ?
 N0AA N2 N2 91.7(13) . 25_446 ?
 N0AA N2 N2 91.7(13) 27_556 25_446 ?
 N0AA N2 N2 91.7(13) 2_455 25_446 ?
 N0AA N2 N0AA 89.95(8) 28_456 27_556 ?
 N0AA N2 N0AA 89.95(8) . 27_556 ?
 N0AA N2 N0AA 91.4(11) . 26_546 ?
 N0AA N2 N0AA 177(3) . 28_456 ?
 N0AA N2 N0AA 127.5(18) 28_456 4_545 ?
 N0AA N2 N0AA 91.4(11) . 3_445 ?
 N0AA N2 N0AA 55.8(9) 27_556 26_546 ?
 N0AA N2 N0AA 91.4(11) 28_456 3_445 ?
 N0AA N2 N0AA 71.7(9) 3_445 26_546 ?
 N0AA N2 N0AA 127.5(18) 27_556 3_445 ?
 N0AA N2 N0AA 91.4(11) 27_556 4_545 ?
 N0AA N2 N0AA 55.8(9) 2_455 3_445 ?
 N0AA N2 N0AA 91.4(11) 28_456 26_546 ?
 N0AA N2 N0AA 89.95(8) . 2_455 ?
 N0AA N2 N0AA 127.5(18) 2_455 26_546 ?
 N0AA N2 N0AA 48.9(6) 4_545 3_445 ?
 N0AA N2 N0AA 48.9(6) 4_545 26_546 ?
 N0AA N2 N0AA 89.95(8) 28_456 2_455 ?
 N0AA N2 N0AA 177(3) 27_556 2_455 ?
 N0AA N2 N0AA 55.8(9) . 4_545 ?
 N0AA N2 N0AA 91.4(11) 2_455 4_545 ?
 N3 C1 N3 90.0 . 8_455 ?
 N3 C1 N3 90.0 25_446 2_455 ?
 N3 C1 N3 90.000(3) 25_446 26_546 ?
 N3 C1 N3 180.0 32_546 8_455 ?
 N3 C1 N3 180.0 2_455 26_546 ?
 N3 C1 N3 180.0 . 25_446 ?
 N3 C1 N3 90.0 8_455 2_455 ?
 N3 C1 N3 90.0 32_546 25_446 ?
 N3 C1 N3 90.000(1) . 26_546 ?
 N3 C1 N3 90.0 8_455 25_446 ?
 N3 C1 N3 90.000(3) 8_455 26_546 ?
 N3 C1 N3 90.000(3) . 2_455 ?
 N3 C1 N3 90.000(1) . 32_546 ?
 N3 C1 N3 90.000(3) 32_546 2_455 ?
 N3 C1 N3 90.0 32_546 26_546 ?
 N3 C1 N0AA 54.736(1) . . ?
 N3 C1 N0AA 54.736(1) 25_446 3_445 ?
 N3 C1 N0AA 125.264(1) . 26_546 ?
 N3 C1 N0AA 125.264(1) 32_546 . ?
 N3 C1 N0AA 125.264(2) 8_455 25_446 ?
 N3 C1 N0AA 54.736(2) 8_455 . ?
 N3 C1 N0AA 125.264(1) 2_455 26_546 ?
 N3 C1 N0AA 125.264(2) 25_446 . ?
 N3 C1 N0AA 125.264(1) . 25_446 ?
 N3 C1 N0AA 125.264(1) 2_455 . ?
 N3 C1 N0AA 54.736(1) 2_455 25_446 ?
 N3 C1 N0AA 54.736(1) 26_546 . ?
 N3 C1 N0AA 125.264(2) 8_455 26_546 ?
 N3 C1 N0AA 54.736(1) . 28_456 ?
 N3 C1 N0AA 125.264(2) . 3_445 ?
 N3 C1 N0AA 54.736(2) 32_546 28_456 ?
 N3 C1 N0AA 125.264(1) 26_546 3_445 ?
 N3 C1 N0AA 125.264(1) 8_455 28_456 ?
 N3 C1 N0AA 54.736(1) 32_546 25_446 ?
 N3 C1 N0AA 125.264(2) 25_446 28_456 ?
 N3 C1 N0AA 54.736(2) 25_446 25_446 ?
 N3 C1 N0AA 54.736(1) 2_455 28_456 ?
 N3 C1 N0AA 125.264(1) 26_546 25_446 ?
 N3 C1 N0AA 125.264(1) 26_546 28_456 ?
 N3 C1 N0AA 54.736(2) 32_546 26_546 ?
 N3 C1 N0AA 125.264(2) . 4_545 ?
 N3 C1 N0AA 54.736(2) 25_446 26_546 ?
 N3 C1 N0AA 125.264(2) 32_546 4_545 ?
 N3 C1 N0AA 54.736(1) 26_546 26_546 ?
 N3 C1 N0AA 54.736(1) 8_455 4_545 ?
 N3 C1 N0AA 54.736(1) 8_455 3_445 ?
 N3 C1 N0AA 54.736(2) 25_446 4_545 ?
 N3 C1 N0AA 54.736(1) 2_455 3_445 ?
 N3 C1 N0AA 125.264(1) 2_455 4_545 ?
 N3 C1 N0AA 54.736(1) 26_546 4_545 ?
 N3 C1 N0AA 125.264(2) 32_546 3_445 ?
 N0AA C1 N0AA 109.471(1) . 26_546 ?
 N0AA C1 N0AA 70.529(1) 28_456 25_446 ?
 N0AA C1 N0AA 109.471(1) 26_546 3_445 ?
 N0AA C1 N0AA 109.471(1) 28_456 26_546 ?
 N0AA C1 N0AA 109.471(4) 28_456 3_445 ?
 N0AA C1 N0AA 70.529(4) 4_545 26_546 ?
 N0AA C1 N0AA 180.0(18) . 25_446 ?
 N0AA C1 N0AA 70.5 25_446 26_546 ?
 N0AA C1 N0AA 109.471(1) . 3_445 ?
 N0AA C1 N0AA 109.471(1) . 28_456 ?
 N0AA C1 N0AA 70.529(1) 4_545 3_445 ?
 N0AA C1 N0AA 70.529(3) . 4_545 ?
 N0AA C1 N0AA 109.471(2) 4_545 25_446 ?
 N0AA C1 N0AA 180.0 28_456 4_545 ?
 N0AA C1 N0AA 70.529(1) 25_446 3_445 ?
 C2 N0AA C2 57(2) . 8_455 ?
 C2 N0AA C2 57(2) 26_546 8_455 ?
 C2 N0AA C2 57(2) . 26_546 ?
 C2 N0AA N0AA 45.03(4) 26_546 27_556 ?
 C2 N0AA N0AA 88.3(13) 8_455 27_556 ?
 C2 N0AA N0AA 45.03(4) . 27_556 ?
 C2 N0AA N0AA 45.03(4) 26_546 4_545 ?
 C2 N0AA N0AA 45.03(4) 8_455 4_545 ?
 C2 N0AA N0AA 88.3(13) . 4_545 ?
 N3 N0AA N3 100.4(16) . 26_546 ?
 N3 N0AA N3 100.4(16) . 8_455 ?
 N3 N0AA N3 100.4(16) 8_455 26_546 ?
 N3 N0AA C1 62.5(13) . . ?
 N3 N0AA C1 62.5(13) 8_455 . ?
 N3 N0AA C1 62.5(13) 26_546 . ?
 N3 N0AA N0AA 117.3(13) . 4_545 ?
 N3 N0AA N0AA 51.1(5) . 27_556 ?
 N3 N0AA N0AA 51.1(5) 26_546 27_556 ?
 N3 N0AA N0AA 51.1(5) 8_455 4_545 ?
 N3 N0AA N0AA 117.3(13) 8_455 27_556 ?
 N3 N0AA N0AA 51.1(5) 26_546 4_545 ?
 N2 N0AA N2 57(2) 26_546 8_455 ?
 N2 N0AA N2 57(2) . 8_455 ?
 N2 N0AA N2 57(2) . 26_546 ?
 N2 N0AA N0AA 88.3(13) 8_455 27_556 ?
 N2 N0AA N0AA 88.3(13) . 4_545 ?
 N2 N0AA N0AA 45.03(4) 26_546 27_556 ?
 N2 N0AA N0AA 45.03(4) 26_546 4_545 ?
 N2 N0AA N0AA 45.03(4) 8_455 4_545 ?
 N2 N0AA N0AA 45.03(4) . 27_556 ?
 C1 N0AA N0AA 54.736(1) . 4_545 ?
 C1 N0AA N0AA 54.736(1) . 27_556 ?
 N0AA N0AA N0AA 90.001(2) 4_545 27_556 ?

_olex2_date_sample_data_collection  2017-11-29
_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  1.607
_oxdiff_exptl_absorpt_empirical_full_min  0.791
