#------------------------------------------------------------------------------
#$Date: 2019-11-24 15:57:44 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/52/1555295.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_1555295
loop_
_publ_author_name
'Peng, Yong'
'Albero, Josep'
'Álvarez, Eleuterio'
'García, Hermenegildo'
_publ_section_title
;
 Hybrid benzidinium lead iodide perovskites with a 1D structure as
 photoinduced electron transfer photocatalysts
;
_journal_issue                   9
_journal_name_full               'Sustainable Energy & Fuels'
_journal_page_first              2356
_journal_paper_doi               10.1039/C9SE00182D
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'I3 Pb, C6 H7 N, 2(C3 H7 N O)'
_chemical_formula_sum            'C12 H21 I3 N3 O2 Pb'
_chemical_formula_weight         827.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-13 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.876(4)
_cell_angle_beta                 106.389(4)
_cell_angle_gamma                104.083(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0816(8)
_cell_length_b                   12.3906(12)
_cell_length_c                   12.9013(11)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.68
_cell_volume                     1172.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    11.151
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0374
_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)+(0.0892P)²+5.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3842
_reflns_number_total             4246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9se00182d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1172.40(19)
_cod_database_code               1555295
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.606
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.000000 0.500000 0.000000 0.03091(16) Uani 1 2 d S . P . .
Pb2 Pb 0.500000 0.500000 0.000000 0.03252(16) Uani 1 2 d S . P . .
I1 I 0.84273(10) 0.50189(7) 0.20468(5) 0.0529(2) Uani 1 1 d . . . . .
I2 I 0.61739(7) 0.31660(5) -0.14128(5) 0.03884(18) Uani 1 1 d . . . . .
I3 I 1.20367(8) 0.31028(5) 0.05251(5) 0.04146(19) Uani 1 1 d . . . . .
N1A N -0.1439(19) 0.8156(15) 0.3172(15) 0.041(4) Uani 0.5 1 d D U P A 1
H1A1 H -0.162695 0.777088 0.247588 0.062 Uiso 0.5 1 calc R U P A 1
H1A2 H -0.174847 0.765079 0.358459 0.062 Uiso 0.5 1 calc R U P A 1
H1A3 H -0.212927 0.864008 0.313684 0.062 Uiso 0.5 1 calc R U P A 1
C1A C 0.0452(19) 0.8805(16) 0.3680(13) 0.0404(18) Uani 0.5 1 d D U P A 1
C2A C 0.108(2) 0.9471(14) 0.4755(12) 0.0408(18) Uani 0.5 1 d D U P A 1
H2A H 0.027241 0.948993 0.516529 0.049 Uiso 0.5 1 d R U P A 1
C3A C 0.2890(19) 1.0115(15) 0.5216(15) 0.040(2) Uani 0.5 1 d D U P A 1
H3A H 0.332517 1.055280 0.595479 0.048 Uiso 0.5 1 d R U P A 1
C5A C 0.341(2) 0.9413(17) 0.3558(15) 0.039(2) Uani 0.5 1 d D U P A 1
H5A H 0.422009 0.940238 0.314701 0.047 Uiso 0.5 1 d R U P A 1
C6A C 0.162(2) 0.8745(16) 0.3067(16) 0.0400(19) Uani 0.5 1 d D U P A 1
H6A H 0.121102 0.826361 0.234958 0.048 Uiso 0.5 1 d R U P A 1
N1B N -0.1663(19) 0.7677(16) 0.3225(15) 0.042(3) Uani 0.5 1 d D U P A 2
H1B1 H -0.224816 0.759898 0.373066 0.063 Uiso 0.5 1 calc R U P A 2
H1B2 H -0.205423 0.815408 0.280321 0.063 Uiso 0.5 1 calc R U P A 2
H1B3 H -0.189612 0.698185 0.278239 0.063 Uiso 0.5 1 calc R U P A 2
C1B C 0.0267(19) 0.8147(17) 0.3796(12) 0.0406(18) Uani 0.5 1 d D U P A 2
C2B C 0.094(2) 0.8483(16) 0.4958(11) 0.0401(19) Uani 0.5 1 d D U P A 2
H2B H 0.015966 0.835555 0.538665 0.048 Uiso 0.5 1 d R U P A 2
C3B C 0.2806(18) 0.9019(16) 0.5459(14) 0.040(2) Uani 0.5 1 d D U P A 2
H3B H 0.330409 0.923737 0.624360 0.048 Uiso 0.5 1 d R U P A 2
C5B C 0.326(2) 0.8868(18) 0.3699(16) 0.041(2) Uani 0.5 1 d D U P A 2
H5B H 0.403299 0.899691 0.326844 0.049 Uiso 0.5 1 d R U P A 2
C6B C 0.140(2) 0.8331(17) 0.3179(16) 0.0405(19) Uani 0.5 1 d D U P A 2
H6B H 0.092510 0.808038 0.239541 0.049 Uiso 0.5 1 d R U P A 2
C4A C 0.410(2) 1.0114(17) 0.4630(14) 0.040(4) Uani 0.5 1 d D . P . .
C4B C 0.397(2) 0.9239(13) 0.4833(13) 0.035(4) Uani 0.5 1 d D . P A .
O1 O 0.7591(12) -0.0340(8) 0.2261(7) 0.076(3) Uani 1 1 d D . . . .
N2 N 0.7468(15) 0.0483(8) 0.0770(11) 0.070(3) Uani 1 1 d . . . . .
C7 C 0.7501(14) -0.0353(9) 0.1299(8) 0.057(3) Uani 1 1 d D . . . .
H7 H 0.744729 -0.105899 0.087542 0.068 Uiso 1 1 calc R U . . .
C8 C 0.748(3) 0.1578(14) 0.1292(16) 0.097(5) Uani 1 1 d . U . . .
H8A H 0.796912 0.215549 0.092248 0.146 Uiso 1 1 calc R U . . .
H8B H 0.822361 0.176196 0.207375 0.146 Uiso 1 1 calc R U . . .
H8C H 0.623754 0.156877 0.123847 0.146 Uiso 1 1 calc R U . . .
C9 C 0.7398(19) 0.0354(12) -0.0356(12) 0.071(3) Uani 1 1 d . U . . .
H9A H 0.747392 -0.040606 -0.062433 0.107 Uiso 1 1 calc R U . . .
H9B H 0.841243 0.093616 -0.041391 0.107 Uiso 1 1 calc R U . . .
H9C H 0.625838 0.044115 -0.080532 0.107 Uiso 1 1 calc R U . . .
O2A O 0.3338(18) 0.2936(13) 0.5314(13) 0.067(4) Uani 0.57 1 d D . P B 1
N3A N 0.562(2) 0.3695(16) 0.4769(13) 0.065(3) Uani 0.57 1 d D U P B 1
C10A C 0.4927(19) 0.3438(17) 0.5489(16) 0.059(5) Uani 0.57 1 d D . P B 1
H10A H 0.570413 0.364969 0.623648 0.071 Uiso 0.57 1 calc R U P B 1
C11A C 0.747(2) 0.433(2) 0.509(2) 0.089(8) Uani 0.57 1 d D U P B 1
H11A H 0.810144 0.426177 0.583377 0.133 Uiso 0.57 1 calc R U P B 1
H11B H 0.757032 0.513416 0.508609 0.133 Uiso 0.57 1 calc R U P B 1
H11C H 0.800804 0.403193 0.456430 0.133 Uiso 0.57 1 calc R U P B 1
C12A C 0.464(3) 0.344(2) 0.3617(13) 0.074(5) Uani 0.57 1 d D U P B 1
H12A H 0.543817 0.331655 0.319411 0.111 Uiso 0.57 1 calc R U P B 1
H12B H 0.420031 0.408642 0.343091 0.111 Uiso 0.57 1 calc R U P B 1
H12C H 0.361460 0.275613 0.343065 0.111 Uiso 0.57 1 calc R U P B 1
O2B O 0.280(2) 0.1821(16) 0.5141(15) 0.058(3) Uani 0.43 1 d D U P C 2
N3B N 0.480(3) 0.218(2) 0.4227(17) 0.065(3) Uani 0.43 1 d D U P C 2
C10B C 0.431(3) 0.220(2) 0.509(2) 0.062(3) Uani 0.43 1 d D U P C 2
H10B H 0.523581 0.256042 0.578314 0.074 Uiso 0.43 1 calc R U P C 2
C11B C 0.664(3) 0.258(3) 0.428(3) 0.068(4) Uani 0.43 1 d D U P C 2
H11D H 0.739151 0.293875 0.505068 0.102 Uiso 0.43 1 calc R U P C 2
H11E H 0.675199 0.313632 0.381788 0.102 Uiso 0.43 1 calc R U P C 2
H11F H 0.702592 0.193523 0.401528 0.102 Uiso 0.43 1 calc R U P C 2
C12B C 0.360(4) 0.167(3) 0.3133(18) 0.075(5) Uani 0.43 1 d D U P C 2
H12D H 0.241117 0.127414 0.315954 0.112 Uiso 0.43 1 calc R U P C 2
H12E H 0.407118 0.111587 0.277510 0.112 Uiso 0.43 1 calc R U P C 2
H12F H 0.349716 0.225942 0.270837 0.112 Uiso 0.43 1 calc R U P C 2
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'
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'
I I -0.4742 1.8119 '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
I2 Pb1 I2 180.0 2_765 .
I2 Pb1 I3 94.321(17) 2_765 2_765
I2 Pb1 I3 85.679(17) . 2_765
I2 Pb1 I3 85.680(17) 2_765 .
I2 Pb1 I3 94.320(17) . .
I3 Pb1 I3 180.0 2_765 .
I2 Pb1 I1 94.728(19) 2_765 .
I2 Pb1 I1 85.272(19) . .
I3 Pb1 I1 83.231(17) 2_765 .
I3 Pb1 I1 96.770(17) . .
I2 Pb1 I1 85.273(19) 2_765 2_765
I2 Pb1 I1 94.728(19) . 2_765
I3 Pb1 I1 96.769(17) 2_765 2_765
I3 Pb1 I1 83.230(17) . 2_765
I1 Pb1 I1 180.0 . 2_765
I2 Pb2 I2 180.0 . 2_665
I2 Pb2 I3 85.906(17) . 2_765
I2 Pb2 I3 94.095(17) 2_665 2_765
I2 Pb2 I3 94.094(17) . 1_455
I2 Pb2 I3 85.905(17) 2_665 1_455
I3 Pb2 I3 180.0 2_765 1_455
I2 Pb2 I1 85.392(18) . .
I2 Pb2 I1 94.608(18) 2_665 .
I3 Pb2 I1 83.385(19) 2_765 .
I3 Pb2 I1 96.615(19) 1_455 .
I2 Pb2 I1 94.608(18) . 2_665
I2 Pb2 I1 85.392(17) 2_665 2_665
I3 Pb2 I1 96.614(19) 2_765 2_665
I3 Pb2 I1 83.386(19) 1_455 2_665
I1 Pb2 I1 180.0 . 2_665
Pb2 I1 Pb1 77.256(15) . .
Pb2 I2 Pb1 78.057(15) . .
Pb2 I3 Pb1 77.771(14) 1_655 .
C1A N1A H1A1 109.5 . .
C1A N1A H1A2 109.5 . .
H1A1 N1A H1A2 109.5 . .
C1A N1A H1A3 109.5 . .
H1A1 N1A H1A3 109.5 . .
H1A2 N1A H1A3 109.5 . .
C2A C1A C6A 121.3(14) . .
C2A C1A N1A 120.3(16) . .
C6A C1A N1A 118.4(14) . .
C3A C2A C1A 119.4(15) . .
C3A C2A H2A 120.4 . .
C1A C2A H2A 120.2 . .
C2A C3A C4A 121.7(16) . .
C2A C3A H3A 119.5 . .
C4A C3A H3A 118.8 . .
C6A C5A C4A 123.5(17) . .
C6A C5A H5A 118.6 . .
C4A C5A H5A 117.9 . .
C5A C6A C1A 117.2(16) . .
C5A C6A H6A 121.1 . .
C1A C6A H6A 121.6 . .
C1B N1B H1B1 109.5 . .
C1B N1B H1B2 109.5 . .
H1B1 N1B H1B2 109.5 . .
C1B N1B H1B3 109.5 . .
H1B1 N1B H1B3 109.5 . .
H1B2 N1B H1B3 109.5 . .
C6B C1B C2B 120.9(14) . .
C6B C1B N1B 118.7(14) . .
C2B C1B N1B 120.3(16) . .
C1B C2B C3B 117.6(15) . .
C1B C2B H2B 121.0 . .
C3B C2B H2B 121.4 . .
C4B C3B C2B 122.0(16) . .
C4B C3B H3B 118.6 . .
C2B C3B H3B 119.4 . .
C4B C5B C6B 120.8(17) . .
C4B C5B H5B 119.1 . .
C6B C5B H5B 120.1 . .
C1B C6B C5B 120.4(17) . .
C1B C6B H6B 120.0 . .
C5B C6B H6B 119.6 . .
C4B C4A C3A 81.0(15) . .
C4B C4A C5A 79.4(16) . .
C3A C4A C5A 116.8(15) . .
C4B C4A C4B 105.2(16) . 2_676
C3A C4A C4B 120.1(15) . 2_676
C5A C4A C4B 122.9(13) . 2_676
C4A C4B C5B 83.0(16) . .
C4A C4B C3B 111.1(16) . .
C5B C4B C3B 118.3(16) . .
C4A C4B C4A 74.8(16) . 2_676
C7 N2 C9 122.5(10) . .
C7 N2 C8 121.8(13) . .
C9 N2 C8 115.7(12) . .
O1 C7 N2 128.5(11) . .
O1 C7 H7 115.7 . .
N2 C7 H7 115.7 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10A N3A C11A 120.1(18) . .
C10A N3A C12A 124.2(17) . .
C11A N3A C12A 115.7(19) . .
O2A C10A N3A 125.7(18) . .
O2A C10A H10A 117.2 . .
N3A C10A H10A 117.2 . .
N3A C11A H11A 109.5 . .
N3A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
N3A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
N3A C12A H12A 109.5 . .
N3A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
N3A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C10B N3B C11B 123(2) . .
C10B N3B C12B 124(2) . .
C11B N3B C12B 113(2) . .
O2B C10B N3B 128(3) . .
O2B C10B H10B 116.0 . .
N3B C10B H10B 116.0 . .
N3B C11B H11D 109.5 . .
N3B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
N3B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
N3B C12B H12D 109.5 . .
N3B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
N3B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I2 3.2113(6) 2_765
Pb1 I2 3.2113(6) .
Pb1 I3 3.2224(6) 2_765
Pb1 I3 3.2225(6) .
Pb1 I1 3.2374(6) .
Pb1 I1 3.2374(6) 2_765
Pb2 I2 3.2057(6) .
Pb2 I2 3.2057(6) 2_665
Pb2 I3 3.2144(6) 2_765
Pb2 I3 3.2144(6) 1_455
Pb2 I1 3.2356(7) .
Pb2 I1 3.2356(7) 2_665
N1A C1A 1.451(5) .
N1A H1A1 0.9100 .
N1A H1A2 0.9100 .
N1A H1A3 0.9100 .
C1A C2A 1.395(12) .
C1A C6A 1.40(3) .
C2A C3A 1.395(12) .
C2A H2A 0.9500 .
C3A C4A 1.395(12) .
C3A H3A 0.9500 .
C5A C6A 1.396(12) .
C5A C4A 1.41(3) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
N1B C1B 1.451(5) .
N1B H1B1 0.9100 .
N1B H1B2 0.9100 .
N1B H1B3 0.9100 .
C1B C6B 1.37(3) .
C1B C2B 1.405(11) .
C2B C3B 1.405(12) .
C2B H2B 0.9500 .
C3B C4B 1.405(12) .
C3B H3B 0.9500 .
C5B C4B 1.38(2) .
C5B C6B 1.405(12) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C4A C4B 1.14(3) .
C4A C4B 1.48(2) 2_676
O1 C7 1.221(5) .
N2 C7 1.318(15) .
N2 C9 1.423(18) .
N2 C8 1.427(19) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O2A C10A 1.223(5) .
N3A C10A 1.25(2) .
N3A C11A 1.420(5) .
N3A C12A 1.422(5) .
C10A H10A 0.9500 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
O2B C10B 1.220(5) .
N3B C10B 1.29(3) .
N3B C11B 1.420(5) .
N3B C12B 1.421(5) .
C10B H10B 0.9500 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A2 O2A 0.91 2.25 3.07(2) 149.4 2_566
N1A H1A3 O1 0.91 1.82 2.50(2) 129.8 1_465
N1B H1B1 O2B 0.91 1.75 2.58(3) 151.0 2_566
N1B H1B2 O1 0.91 2.13 3.01(2) 162.1 1_465
N1B H1B3 I1 0.91 2.59 3.46(2) 160.4 1_455
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_4
C6A C1A C2A C3A 2(3) . .
N1A C1A C2A C3A -178.0(18) . .
C1A C2A C3A C4A 0(3) . .
C4A C5A C6A C1A 1(3) . .
C2A C1A C6A C5A -2(3) . .
N1A C1A C6A C5A 177.5(18) . .
C6B C1B C2B C3B 0(3) . .
N1B C1B C2B C3B -174.9(18) . .
C1B C2B C3B C4B 1(3) . .
C2B C1B C6B C5B 0(3) . .
N1B C1B C6B C5B 175.0(19) . .
C4B C5B C6B C1B -1(3) . .
C2A C3A C4A C4B -74(2) . .
C2A C3A C4A C5A -1(3) . .
C2A C3A C4A C4B -176.8(18) . 2_676
C6A C5A C4A C4B 75(2) . .
C6A C5A C4A C3A 1(3) . .
C6A C5A C4A C4B 176.1(19) . 2_676
C4B C4A C4B C5B -124.4(14) 2_676 .
C4B C4A C4B C3B 118.0(17) 2_676 .
C3A C4A C4B C4A -118.9(16) . 2_676
C5A C4A C4B C4A 121.5(14) . 2_676
C4B C4A C4B C4A 0.000(3) 2_676 2_676
C6B C5B C4B C4A -107(2) . .
C6B C5B C4B C3B 3(3) . .
C6B C5B C4B C4A -175.0(19) . 2_676
C2B C3B C4B C4A 90(2) . .
C2B C3B C4B C5B -3(3) . .
C2B C3B C4B C4A 174.9(18) . 2_676
C9 N2 C7 O1 178.7(13) . .
C8 N2 C7 O1 -2(2) . .
C11A N3A C10A O2A 177(2) . .
C12A N3A C10A O2A 0(4) . .
C11B N3B C10B O2B -175(3) . .
C12B N3B C10B O2B 0(5) . .
