#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:48:38 +0100 (mar 26 de nov de 2019) $
#$Revision: 242982 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/31/4133147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133147
loop_
_publ_author_name
'Mao, Lingling'
'Guo, Peijun'
'Kepenekian, Mikaël'
'Hadar, Ido'
'Katan, Claudine'
'Even, Jacky'
'Schaller, Richard D.'
'Stoumpos, Constantinos C.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Structural Diversity in White-Light-Emitting Hybrid Lead Bromide
 Perovskites.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13078
_journal_page_last               13088
_journal_paper_doi               10.1021/jacs.8b08691
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '0.06(Br64 Pb16), C5 H14 N2'
_chemical_formula_sum            'C5 H14 Br4 N2 Pb'
_chemical_formula_weight         629.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.452(6)
_cell_length_b                   12.218(2)
_cell_length_c                   15.839(3)
_cell_measurement_reflns_used    12292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.83
_cell_volume                     5320.2(19)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_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_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    24.663
_exptl_absorpt_correction_T_max  0.5698
_exptl_absorpt_correction_T_min  0.0981
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.141
_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
_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_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0566
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5182
_reflns_number_total             7529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08691_si_007.cif
_cod_data_source_block           hmpPbBr4
_cod_original_cell_volume        5320(2)
_cod_database_code               4133147
_shelxl_version_number           2013-4
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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 . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
