data_hmpPbBr4
_audit_creation_date              2018-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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
;
 ?
;
_chemical_formula_moiety          '0.06(Br64 Pb16), C5 H14 N2'
_chemical_formula_sum             'C5 H14 Br4 N2 Pb'
_chemical_formula_weight          629.01
_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'
 '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       'monoclinic'
_space_group_IT_number            12
_space_group_name_H-M_alt         'C 1 2/m 1'
_space_group_name_Hall            '-C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'

_cell_length_a                    28.452(6)
_cell_length_b                    12.218(2)
_cell_length_c                    15.839(3)
_cell_angle_alpha                 90
_cell_angle_beta                  104.93(3)
_cell_angle_gamma                 90
_cell_volume                      5320(2)
_cell_formula_units_Z             16
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used    12292
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      29.58
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     24.663
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0981
_exptl_absorpt_correction_T_max  0.5698
_exptl_absorpt_process_details    ?
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     3.141
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              4480
_exptl_crystal_size_max           0.1314
_exptl_crystal_size_mid           0.0453
_exptl_crystal_size_min           0.0159
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0744
_diffrn_reflns_av_unetI/netI      0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max        38
_diffrn_reflns_limit_h_min        -38
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_number             24005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          29.320
_diffrn_reflns_theta_min          1.824
_diffrn_ambient_temperature       293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   6.67
_diffrn_source           'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage             50
_diffrn_source_current             40
_diffrn_source_power               2.00
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_monochromator    'plane graphite'
_diffrn_radiation_collimation      '0.5 mm diameter, monocapillary'
_diffrn_measurement_method         'rotation method'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5182
_reflns_number_total              7529
_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        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XS (Sheldrick, 2008)'
_refine_diff_density_max          2.636
_refine_diff_density_min          -1.990
_refine_diff_density_rms          0.275
_refine_ls_extinction_coef        0.00028(2)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      SHELXL
_refine_ls_goodness_of_fit_ref    1.053
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      242
_refine_ls_number_reflns          7529
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0914
_refine_ls_R_factor_gt            0.0566
_refine_ls_restrained_S_all       1.053
_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)+(0.0690P)²+36.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1289
_refine_ls_wR_factor_ref          0.1467
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), N14(H14A,H14B), C11(H11A,H11B),
 C12(H12A,H12B), C15(H15A,H15B), C14(H14C,H14D)
;
_atom_sites_solution_hydrogens    geom
_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 0.42982(2) 0.5000 0.39811(4) 0.04313(16) Uani 1 2 d S T P . .
 Pb2 Pb 0.23493(2) 0.5000 0.48976(4) 0.04139(16) Uani 1 2 d S T P . .
 Pb3 Pb 0.42028(2) 0.5000 0.02996(4) 0.04458(16) Uani 1 2 d S T P . .
 Pb4 Pb 0.42652(2) 0.0000 0.04729(4) 0.04136(16) Uani 1 2 d S T P . .
 Br5 Br 0.53651(6) 0.5000 0.40526(10) 0.0455(4) Uani 1 2 d S T P . .
 Br6 Br 0.27244(7) 0.5000 0.68695(11) 0.0534(4) Uani 1 2 d S T P . .
 Br7 Br 0.42952(6) 0.0000 0.22783(10) 0.0462(4) Uani 1 2 d S T P . .
 Br8 Br 0.2500 0.2500 0.5000 0.0543(4) Uani 1 2 d S T P . .
 Br9 Br 0.54162(7) 0.0000 0.12653(10) 0.0475(4) Uani 1 2 d S T P . .
 Br10 Br 0.42684(6) 0.24989(11) 0.03341(9) 0.0632(4) Uani 1 1 d . . . . .
 Br11 Br 0.39527(10) 0.5000 0.20196(13) 0.0774(7) Uani 1 2 d S T P . .
 Br12 Br 0.46394(8) 0.5000 -0.12675(11) 0.0533(4) Uani 1 2 d S T P . .
 Br13 Br 0.13815(7) 0.5000 0.51991(12) 0.0562(4) Uani 1 2 d S T P . .
 Br14 Br 0.43695(5) 0.25919(11) 0.39323(9) 0.0590(3) Uani 1 1 d . . . . .
 Br15 Br 0.32661(8) 0.5000 0.41284(18) 0.0811(7) Uani 1 2 d S T P . .
 Br16 Br 0.32216(8) 0.0000 0.02053(16) 0.0757(6) Uani 1 2 d S T P . .
 Br17 Br 0.18609(8) 0.5000 0.30230(12) 0.0651(5) Uani 1 2 d S T P . .
 Br18 Br 0.32038(10) 0.5000 -0.05213(17) 0.0986(9) Uani 1 2 d S T P . .
 N1 N 0.5522(4) 0.2496(8) 0.1919(7) 0.053(3) Uani 1 1 d . . . . .
 H1A H 0.5477 0.1878 0.1522 0.063 Uiso 1 1 calc R . . . .
 H1B H 0.5407 0.3141 0.1571 0.063 Uiso 1 1 calc R . . . .
 N2 N 0.5703(4) 0.2228(10) 0.4047(6) 0.059(3) Uani 1 1 d . . . . .
 H2A H 0.5510 0.2851 0.4136 0.070 Uiso 1 1 calc R . . . .
 H2B H 0.5754 0.1767 0.4561 0.070 Uiso 1 1 calc R . . . .
 N3 N 0.3481(4) 0.2200(12) 0.1933(8) 0.066(3) Uani 1 1 d . . . . .
 H3A H 0.3675 0.2796 0.2249 0.080 Uiso 1 1 calc R . . . .
 H3B H 0.3700 0.1714 0.1734 0.080 Uiso 1 1 calc R . . . .
 C4 C 0.5201(5) 0.2323(11) 0.2524(7) 0.050(3) Uani 1 1 d . . . . .
 H4A H 0.5129 0.3028 0.2743 0.061 Uiso 1 1 calc R . . . .
 H4B H 0.4896 0.2005 0.2197 0.061 Uiso 1 1 calc R . . . .
 C5 C 0.3268(5) 0.1586(12) 0.2557(9) 0.054(3) Uani 1 1 d . . . . .
 H5A H 0.3023 0.1086 0.2229 0.065 Uiso 1 1 calc R . . . .
 H5B H 0.3522 0.1151 0.2936 0.065 Uiso 1 1 calc R . . . .
 C6 C 0.6049(6) 0.2629(12) 0.2309(9) 0.064(4) Uani 1 1 d . . . . .
 H6A H 0.6191 0.3000 0.1891 0.077 Uiso 1 1 calc R . . . .
 H6B H 0.6197 0.1910 0.2415 0.077 Uiso 1 1 calc R . . . .
 C7 C 0.5421(5) 0.1598(10) 0.3280(8) 0.055(3) Uani 1 1 d . . . . .
 H7A H 0.5165 0.1193 0.3444 0.066 Uiso 1 1 calc R . . . .
 H7B H 0.5634 0.1073 0.3106 0.066 Uiso 1 1 calc R . . . .
 C8 C 0.6170(5) 0.3259(12) 0.3145(10) 0.065(4) Uani 1 1 d . . . . .
 H8A H 0.5934 0.3845 0.3094 0.078 Uiso 1 1 calc R . . . .
 H8B H 0.6486 0.3597 0.3211 0.078 Uiso 1 1 calc R . . . .
 C9 C 0.6183(5) 0.2630(13) 0.3972(10) 0.067(4) Uani 1 1 d . . . . .
 H9A H 0.6398 0.2008 0.4005 0.081 Uiso 1 1 calc R . . . .
 H9B H 0.6320 0.3098 0.4469 0.081 Uiso 1 1 calc R . . . .
 N14 N 0.2555(5) 0.2623(11) 0.2742(10) 0.080(4) Uani 1 1 d . . . . .
 H14A H 0.2502 0.3281 0.3047 0.096 Uiso 1 1 calc R . . . .
 H14B H 0.2347 0.2059 0.2882 0.096 Uiso 1 1 calc R . . . .
 C11 C 0.3046(5) 0.2291(12) 0.3099(8) 0.059(3) Uani 1 1 d . . . . .
 H11A H 0.3063 0.1909 0.3643 0.070 Uiso 1 1 calc R . . . .
 H11B H 0.3244 0.2945 0.3242 0.070 Uiso 1 1 calc R . . . .
 C12 C 0.3135(6) 0.2662(12) 0.1160(10) 0.068(4) Uani 1 1 d . . . . .
 H12A H 0.2991 0.2071 0.0769 0.082 Uiso 1 1 calc R . . . .
 H12B H 0.3308 0.3135 0.0851 0.082 Uiso 1 1 calc R . . . .
 C15 C 0.2389(7) 0.284(2) 0.1824(14) 0.102(7) Uani 1 1 d . . . . .
 H15A H 0.2283 0.2149 0.1531 0.122 Uiso 1 1 calc R . . . .
 H15B H 0.2106 0.3308 0.1729 0.122 Uiso 1 1 calc R . . . .
 C14 C 0.2724(8) 0.333(2) 0.1410(17) 0.123(9) Uani 1 1 d . . . . .
 H14C H 0.2881 0.3919 0.1786 0.148 Uiso 1 1 calc R . . . .
 H14D H 0.2533 0.3662 0.0877 0.148 Uiso 1 1 calc R . . . .


_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 Br5 3.0134(18) 5_666 ?
 Pb1 Br5 3.0085(19) . ?
 Pb1 Br11 3.008(2) . ?
 Pb1 Br14 2.9516(15) . ?
 Pb1 Br14 2.9515(15) 6_565 ?
 Pb1 Br15 3.005(2) . ?
 Pb2 Br6 3.029(2) . ?
 Pb2 Br8 3.0829(6) 4_556 ?
 Pb2 Br8 3.0829(6) . ?
 Pb2 Br13 2.913(2) . ?
 Pb2 Br15 3.151(2) . ?
 Pb2 Br17 2.936(2) . ?
 Pb3 Br10 3.0611(15) 6_565 ?
 Pb3 Br10 3.0611(15) . ?
 Pb3 Br11 2.988(2) . ?
 Pb3 Br12 3.049(2) . ?
 Pb3 Br18 2.805(3) . ?
 Pb4 Br7 2.8389(17) . ?
 Pb4 Br9 3.1125(18) 5_655 ?
 Pb4 Br9 3.191(2) . ?
 Pb4 Br10 3.0612(15) . ?
 Pb4 Br10 3.0611(15) 6 ?
 Pb4 Br16 2.889(2) . ?
 Br5 Pb1 3.0134(18) 5_666 ?
 Br8 Pb2 3.0829(6) 7_556 ?
 Br9 Pb4 3.1124(18) 5_655 ?
 N1 H1A 0.9700 . ?
 N1 H1B 0.9700 . ?
 N1 C4 1.499(17) . ?
 N1 C6 1.477(19) . ?
 N2 H2A 0.9700 . ?
 N2 H2B 0.9700 . ?
 N2 C7 1.487(16) . ?
 N2 C9 1.483(19) . ?
 N3 H3A 0.9700 . ?
 N3 H3B 0.9700 . ?
 N3 C5 1.488(17) . ?
 N3 C12 1.473(18) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C7 1.491(17) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C11 1.470(17) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C8 1.49(2) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C8 C9 1.51(2) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 N14 H14A 0.9700 . ?
 N14 H14B 0.9700 . ?
 N14 C11 1.425(19) . ?
 N14 C15 1.43(2) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C14 1.56(3) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C14 1.42(3) . ?
 C14 H14C 0.9700 . ?
 C14 H14D 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
 Br5 Pb1 Br5 84.96(5) . 5_666 ?
 Br11 Pb1 Br5 179.48(6) . 5_666 ?
 Br11 Pb1 Br5 95.56(7) . . ?
 Br14 Pb1 Br5 91.23(3) 6_565 5_666 ?
 Br14 Pb1 Br5 85.73(3) 6_565 . ?
 Br14 Pb1 Br5 85.73(3) . . ?
 Br14 Pb1 Br5 91.22(3) . 5_666 ?
 Br14 Pb1 Br11 88.82(3) . . ?
 Br14 Pb1 Br11 88.81(3) 6_565 . ?
 Br14 Pb1 Br14 170.87(6) 6_565 . ?
 Br14 Pb1 Br15 94.43(3) 6_565 . ?
 Br14 Pb1 Br15 94.43(3) . . ?
 Br15 Pb1 Br5 173.61(6) . . ?
 Br15 Pb1 Br5 88.66(7) . 5_666 ?
 Br15 Pb1 Br11 90.83(8) . . ?
 Br6 Pb2 Br8 86.472(13) . 4_556 ?
 Br6 Pb2 Br8 86.472(13) . . ?
 Br6 Pb2 Br15 106.97(7) . . ?
 Br8 Pb2 Br8 164.43(2) 4_556 . ?
 Br8 Pb2 Br15 84.407(12) 4_556 . ?
 Br8 Pb2 Br15 84.407(12) . . ?
 Br13 Pb2 Br6 85.85(6) . . ?
 Br13 Pb2 Br8 96.657(12) . . ?
 Br13 Pb2 Br8 96.657(12) . 4_556 ?
 Br13 Pb2 Br15 167.18(7) . . ?
 Br13 Pb2 Br17 86.84(6) . . ?
 Br17 Pb2 Br6 172.69(6) . . ?
 Br17 Pb2 Br8 94.381(12) . 4_556 ?
 Br17 Pb2 Br8 94.381(13) . . ?
 Br17 Pb2 Br15 80.34(7) . . ?
 Br10 Pb3 Br10 173.25(7) . 6_565 ?
 Br11 Pb3 Br10 90.65(3) . . ?
 Br11 Pb3 Br10 90.66(3) . 6_565 ?
 Br11 Pb3 Br12 170.12(7) . . ?
 Br12 Pb3 Br10 88.79(3) . . ?
 Br12 Pb3 Br10 88.79(3) . 6_565 ?
 Br18 Pb3 Br10 93.33(3) . 6_565 ?
 Br18 Pb3 Br10 93.33(3) . . ?
 Br18 Pb3 Br11 88.38(8) . . ?
 Br18 Pb3 Br12 101.50(8) . . ?
 Br7 Pb4 Br9 161.99(5) . 5_655 ?
 Br7 Pb4 Br9 80.93(5) . . ?
 Br7 Pb4 Br10 94.15(3) . 6 ?
 Br7 Pb4 Br10 94.15(3) . . ?
 Br7 Pb4 Br16 84.88(7) . . ?
 Br9 Pb4 Br9 81.06(5) 5_655 . ?
 Br10 Pb4 Br9 90.38(3) . . ?
 Br10 Pb4 Br9 85.96(3) . 5_655 ?
 Br10 Pb4 Br9 85.96(3) 6 5_655 ?
 Br10 Pb4 Br9 90.37(3) 6 . ?
 Br10 Pb4 Br10 171.67(6) 6 . ?
 Br16 Pb4 Br9 165.81(6) . . ?
 Br16 Pb4 Br9 113.13(7) . 5_655 ?
 Br16 Pb4 Br10 90.65(3) . . ?
 Br16 Pb4 Br10 90.65(3) . 6 ?
 Pb1 Br5 Pb1 95.04(5) . 5_666 ?
 Pb2 Br8 Pb2 180.0 7_556 . ?
 Pb4 Br9 Pb4 98.94(5) 5_655 . ?
 Pb4 Br10 Pb3 174.64(6) . . ?
 Pb3 Br11 Pb1 148.28(10) . . ?
 Pb1 Br15 Pb2 162.37(11) . . ?
 H1A N1 H1B 107.1 . . ?
 C4 N1 H1A 107.8 . . ?
 C4 N1 H1B 107.8 . . ?
 C6 N1 H1A 107.8 . . ?
 C6 N1 H1B 107.8 . . ?
 C6 N1 C4 118.0(10) . . ?
 H2A N2 H2B 107.5 . . ?
 C7 N2 H2A 108.6 . . ?
 C7 N2 H2B 108.6 . . ?
 C9 N2 H2A 108.6 . . ?
 C9 N2 H2B 108.6 . . ?
 C9 N2 C7 114.8(11) . . ?
 H3A N3 H3B 107.3 . . ?
 C5 N3 H3A 108.2 . . ?
 C5 N3 H3B 108.2 . . ?
 C12 N3 H3A 108.2 . . ?
 C12 N3 H3B 108.2 . . ?
 C12 N3 C5 116.4(11) . . ?
 N1 C4 H4A 108.9 . . ?
 N1 C4 H4B 108.9 . . ?
 H4A C4 H4B 107.7 . . ?
 C7 C4 N1 113.4(11) . . ?
 C7 C4 H4A 108.9 . . ?
 C7 C4 H4B 108.9 . . ?
 N3 C5 H5A 108.8 . . ?
 N3 C5 H5B 108.8 . . ?
 H5A C5 H5B 107.7 . . ?
 C11 C5 N3 113.7(12) . . ?
 C11 C5 H5A 108.8 . . ?
 C11 C5 H5B 108.8 . . ?
 N1 C6 H6A 108.8 . . ?
 N1 C6 H6B 108.8 . . ?
 N1 C6 C8 113.8(11) . . ?
 H6A C6 H6B 107.7 . . ?
 C8 C6 H6A 108.8 . . ?
 C8 C6 H6B 108.8 . . ?
 N2 C7 C4 112.0(11) . . ?
 N2 C7 H7A 109.2 . . ?
 N2 C7 H7B 109.2 . . ?
 C4 C7 H7A 109.2 . . ?
 C4 C7 H7B 109.2 . . ?
 H7A C7 H7B 107.9 . . ?
 C6 C8 H8A 108.0 . . ?
 C6 C8 H8B 108.0 . . ?
 C6 C8 C9 117.1(12) . . ?
 H8A C8 H8B 107.3 . . ?
 C9 C8 H8A 108.0 . . ?
 C9 C8 H8B 108.0 . . ?
 N2 C9 C8 114.9(10) . . ?
 N2 C9 H9A 108.5 . . ?
 N2 C9 H9B 108.5 . . ?
 C8 C9 H9A 108.5 . . ?
 C8 C9 H9B 108.5 . . ?
 H9A C9 H9B 107.5 . . ?
 H14A N14 H14B 107.0 . . ?
 C11 N14 H14A 107.5 . . ?
 C11 N14 H14B 107.5 . . ?
 C11 N14 C15 119.2(13) . . ?
 C15 N14 H14A 107.5 . . ?
 C15 N14 H14B 107.5 . . ?
 C5 C11 H11A 107.9 . . ?
 C5 C11 H11B 107.9 . . ?
 N14 C11 C5 117.4(13) . . ?
 N14 C11 H11A 107.9 . . ?
 N14 C11 H11B 107.9 . . ?
 H11A C11 H11B 107.2 . . ?
 N3 C12 H12A 109.2 . . ?
 N3 C12 H12B 109.2 . . ?
 N3 C12 C14 111.9(13) . . ?
 H12A C12 H12B 107.9 . . ?
 C14 C12 H12A 109.2 . . ?
 C14 C12 H12B 109.2 . . ?
 N14 C15 H15A 107.9 . . ?
 N14 C15 H15B 107.9 . . ?
 H15A C15 H15B 107.2 . . ?
 C14 C15 N14 117.5(19) . . ?
 C14 C15 H15A 107.9 . . ?
 C14 C15 H15B 107.9 . . ?
 C12 C14 H14C 106.7 . . ?
 C12 C14 H14D 106.7 . . ?
 C15 C14 C12 122.3(18) . . ?
 C15 C14 H14C 106.7 . . ?
 C15 C14 H14D 106.7 . . ?
 H14C C14 H14D 106.6 . . ?

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
 N1 C4 C7 N2 90.7(13) . . . . ?
 N1 C6 C8 C9 84.1(15) . . . . ?
 N3 C5 C11 N14 85.3(17) . . . . ?
 N3 C12 C14 C15 -63(3) . . . . ?
 C4 N1 C6 C8 -37.0(16) . . . . ?
 C5 N3 C12 C14 50.1(19) . . . . ?
 C6 N1 C4 C7 -39.2(15) . . . . ?
 C6 C8 C9 N2 -68.4(17) . . . . ?
 C7 N2 C9 C8 51.8(17) . . . . ?
 C9 N2 C7 C4 -75.3(15) . . . . ?
 N14 C15 C14 C12 78(3) . . . . ?
 C11 N14 C15 C14 -36(3) . . . . ?
 C12 N3 C5 C11 -74.9(16) . . . . ?
 C15 N14 C11 C5 -35(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

