#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:08:03 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248277.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_7248277
loop_
_publ_author_name
'Korobeynikov, Nikita A.'
'Usoltsev, Andrey N.'
'Sokolov, Maxim N.'
'Novikov, Alexander S.'
'Adonin, Sergey A.'
_publ_section_title
;
 Polymeric polyiodo-chlorotellurates(iv): new supramolecular hybrids in
 halometalate chemistry
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2018
_journal_page_last               2024
_journal_paper_doi               10.1039/D4CE00088A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'I2, Cl6 Te, 2(C3 H10 N)'
_chemical_formula_sum            'C6 H20 Cl6 I2 N2 Te'
_chemical_formula_weight         714.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6722(2)
_cell_length_b                   9.9937(2)
_cell_length_c                   17.2207(3)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.37
_cell_volume                     2128.44(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.153
_diffrn_reflns_theta_min         1.647
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+1.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6710
_reflns_number_total             8123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00088a2.cif
_cod_data_source_block           nk1016
_cod_depositor_comments
'Adding full bibliography for 7248275--7248279.cif.'
_cod_database_code               7248277
_shelx_shelxl_version_number     2017/1
_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_max   0.787
_shelx_estimated_absorpt_t_min   0.660
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C4 \\sim N2A-C4A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5A
 with sigma of 0.02
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(N2B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N2, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2B, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.333333) H2(0.333333) C4(0.333333) H4A(0.333333) H4B(0.333333)
 H4C(0.333333) C5(0.333333) H5A(0.333333) H5B(0.333333) H5C(0.333333)
 C6(0.333333) H6A(0.333333) H6B(0.333333) H6C(0.333333) N2A(0.333333)
 H3(0.333333) C4A(0.333333) H4D(0.333333) H4E(0.333333) H4F(0.333333)
 C5A(0.333333) H5D(0.333333) H5E(0.333333) H5F(0.333333) C6A(0.333333)
 H6D(0.333333) H6E(0.333333) H6F(0.333333) N2B(0.333333) H4(0.333333)
 C5B(0.333333) H5G(0.333333) H5H(0.333333) H5I(0.333333) C6B(0.333333)
 H6G(0.333333) H6H(0.333333) H6I(0.333333) C4B(0.333333) H4G(0.333333)
 H4H(0.333333) H4I(0.333333)
6.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N2A(H3), N2B(H4)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3C,H3B,H3A), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C4A(H4D,H4E,H4F), C5A(H5D,H5E,H5F), C6A(H6D,H6E,
 H6F), C5B(H5G,H5H,H5I), C6B(H6G,H6H,H6I), C4B(H4G,H4H,H4I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I1 I 0.24004(2) 0.62984(2) 0.66595(2) 0.02440(4) Uani 1 1 d . . . . .
I2 I 0.24635(2) 0.84953(2) 0.57642(2) 0.02725(4) Uani 1 1 d . . . . .
Te1 Te 0.25855(2) 0.30172(2) 0.37486(2) 0.02001(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46082(5) 0.29623(9) 0.39234(5) 0.04470(19) Uani 1 1 d . . . . .
Cl2 Cl 0.05645(5) 0.30761(8) 0.35850(4) 0.03681(16) Uani 1 1 d . . . . .
Cl3 Cl 0.22591(7) 0.12620(8) 0.25455(5) 0.04265(18) Uani 1 1 d . . . . .
Cl4 Cl 0.24379(6) 0.47706(7) 0.27401(4) 0.03169(14) Uani 1 1 d . . . . .
Cl5 Cl 0.27629(7) 0.46521(8) 0.47960(4) 0.04407(18) Uani 1 1 d . . . . .
Cl6 Cl 0.27583(6) 0.11079(7) 0.48365(4) 0.03663(16) Uani 1 1 d . . . . .
N1 N 0.01803(18) 0.2889(2) 0.14717(14) 0.0313(5) Uani 1 1 d . . . . .
H1 H 0.077709 0.278488 0.195460 0.038 Uiso 1 1 calc R U . . .
C1 C 0.0642(3) 0.2615(6) 0.0774(2) 0.0749(15) Uani 1 1 d . . . . .
H1A H 0.097227 0.172306 0.082536 0.112 Uiso 1 1 calc R U . . .
H1B H 0.119395 0.328744 0.074230 0.112 Uiso 1 1 calc R U . . .
H1C H 0.006834 0.265100 0.029030 0.112 Uiso 1 1 calc R U . . .
C2 C -0.0225(3) 0.4291(3) 0.1471(2) 0.0533(9) Uani 1 1 d . . . . .
H2A H 0.036512 0.491532 0.145157 0.080 Uiso 1 1 calc R U . . .
H2B H -0.049192 0.444919 0.195567 0.080 Uiso 1 1 calc R U . . .
H2C H -0.081391 0.442848 0.100404 0.080 Uiso 1 1 calc R U . . .
C3 C -0.0673(3) 0.1924(4) 0.1546(2) 0.0536(9) Uani 1 1 d . . . . .
H3C H -0.128207 0.201496 0.108806 0.080 Uiso 1 1 calc R U . . .
H3B H -0.091995 0.210272 0.203685 0.080 Uiso 1 1 calc R U . . .
H3A H -0.038363 0.101227 0.156180 0.080 Uiso 1 1 calc R U . . .
N2 N 0.492(2) 0.211(2) 0.6184(13) 0.031(4) Uani 0.3333 1 d D U P A 1
H2 H 0.435895 0.203144 0.567852 0.037 Uiso 0.3333 1 calc R U P A 1
C4 C 0.4790(14) 0.0972(18) 0.6688(11) 0.072(5) Uani 0.3333 1 d D . P A 1
H4A H 0.473962 0.014468 0.637692 0.108 Uiso 0.3333 1 calc R U P A 1
H4B H 0.412941 0.108769 0.688904 0.108 Uiso 0.3333 1 calc R U P A 1
H4C H 0.541501 0.092095 0.713746 0.108 Uiso 0.3333 1 calc R U P A 1
C5 C 0.5985(12) 0.211(2) 0.5979(10) 0.066(5) Uani 0.3333 1 d D . P A 1
H5A H 0.655160 0.212512 0.646705 0.098 Uiso 0.3333 1 calc R U P A 1
H5B H 0.605189 0.289811 0.565644 0.098 Uiso 0.3333 1 calc R U P A 1
H5C H 0.606181 0.129709 0.567508 0.098 Uiso 0.3333 1 calc R U P A 1
C6 C 0.4767(15) 0.3403(16) 0.6550(12) 0.078(5) Uani 0.3333 1 d D . P A 1
H6A H 0.405140 0.342573 0.667960 0.116 Uiso 0.3333 1 calc R U P A 1
H6B H 0.482246 0.412665 0.617755 0.116 Uiso 0.3333 1 calc R U P A 1
H6C H 0.532522 0.351808 0.703825 0.116 Uiso 0.3333 1 calc R U P A 1
N2A N 0.481(2) 0.211(2) 0.6121(16) 0.028(5) Uani 0.3333 1 d D U P B 2
H3 H 0.418627 0.203818 0.565433 0.033 Uiso 0.3333 1 calc R U P B 2
C4A C 0.4438(12) 0.1629(19) 0.6817(8) 0.049(3) Uani 0.3333 1 d D . P B 2
H4D H 0.425334 0.067745 0.674964 0.074 Uiso 0.3333 1 calc R U P B 2
H4E H 0.379812 0.213781 0.687282 0.074 Uiso 0.3333 1 calc R U P B 2
H4F H 0.501341 0.174982 0.729385 0.074 Uiso 0.3333 1 calc R U P B 2
C5A C 0.5680(14) 0.126(2) 0.5952(9) 0.066(6) Uani 0.3333 1 d D . P B 2
H5D H 0.631564 0.133065 0.639183 0.099 Uiso 0.3333 1 calc R U P B 2
H5E H 0.586996 0.156321 0.545841 0.099 Uiso 0.3333 1 calc R U P B 2
H5F H 0.543586 0.033064 0.589352 0.099 Uiso 0.3333 1 calc R U P B 2
C6A C 0.513(2) 0.3520(15) 0.6203(10) 0.075(6) Uani 0.3333 1 d D . P B 2
H6D H 0.455945 0.404190 0.636388 0.112 Uiso 0.3333 1 calc R U P B 2
H6E H 0.524206 0.385382 0.569145 0.112 Uiso 0.3333 1 calc R U P B 2
H6F H 0.580344 0.360743 0.660648 0.112 Uiso 0.3333 1 calc R U P B 2
N2B N 0.485(3) 0.213(3) 0.6016(16) 0.025(3) Uani 0.3333 1 d . U P C 3
H4 H 0.430572 0.214999 0.550002 0.030 Uiso 0.3333 1 calc R U P C 3
C5B C 0.5343(15) 0.0774(14) 0.6094(16) 0.079(7) Uani 0.3333 1 d . . P C 3
H5G H 0.576140 0.064903 0.568330 0.119 Uiso 0.3333 1 calc R U P C 3
H5H H 0.477040 0.009734 0.602892 0.119 Uiso 0.3333 1 calc R U P C 3
H5I H 0.582144 0.068019 0.662106 0.119 Uiso 0.3333 1 calc R U P C 3
C6B C 0.5654(13) 0.3128(18) 0.5966(9) 0.060(4) Uani 0.3333 1 d . . P C 3
H6G H 0.620021 0.314552 0.646544 0.090 Uiso 0.3333 1 calc R U P C 3
H6H H 0.530692 0.400706 0.587268 0.090 Uiso 0.3333 1 calc R U P C 3
H6I H 0.599971 0.290904 0.552552 0.090 Uiso 0.3333 1 calc R U P C 3
C4B C 0.4266(12) 0.243(2) 0.6653(8) 0.070(5) Uani 0.3333 1 d . . P C 3
H4G H 0.371652 0.174687 0.665775 0.106 Uiso 0.3333 1 calc R U P C 3
H4H H 0.391564 0.331128 0.655209 0.106 Uiso 0.3333 1 calc R U P C 3
H4I H 0.477884 0.244826 0.716850 0.106 Uiso 0.3333 1 calc R U P C 3
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'
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'
Te Te -0.5308 1.6751 '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
_geom_angle_publ_flag
Cl1 Te1 Cl2 179.56(3) . . ?
Cl1 Te1 Cl3 93.43(3) . . ?
Cl1 Te1 Cl6 88.55(3) . . ?
Cl2 Te1 Cl3 86.95(3) . . ?
Cl2 Te1 Cl6 91.22(2) . . ?
Cl4 Te1 Cl1 91.08(3) . . ?
Cl4 Te1 Cl2 89.15(2) . . ?
Cl4 Te1 Cl3 86.84(3) . . ?
Cl4 Te1 Cl6 179.52(2) . . ?
Cl5 Te1 Cl1 89.93(3) . . ?
Cl5 Te1 Cl2 89.69(3) . . ?
Cl5 Te1 Cl3 176.27(3) . . ?
Cl5 Te1 Cl4 91.49(3) . . ?
Cl5 Te1 Cl6 88.81(3) . . ?
Cl6 Te1 Cl3 92.89(3) . . ?
C1 N1 H1 107.2 . . ?
C1 N1 C2 111.8(3) . . ?
C1 N1 C3 112.2(3) . . ?
C2 N1 H1 107.2 . . ?
C3 N1 H1 107.2 . . ?
C3 N1 C2 110.8(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3C 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
C4 N2 H2 107.8 . . ?
C4 N2 C5 111.8(19) . . ?
C4 N2 C6 112.7(17) . . ?
C5 N2 H2 107.8 . . ?
C5 N2 C6 108.6(17) . . ?
C6 N2 H2 107.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4A N2A H3 107.3 . . ?
C4A N2A C5A 111(2) . . ?
C4A N2A C6A 111.7(17) . . ?
C5A N2A H3 107.3 . . ?
C6A N2A H3 107.3 . . ?
C6A N2A C5A 111.6(19) . . ?
N2A C4A H4D 109.5 . . ?
N2A C4A H4E 109.5 . . ?
N2A C4A H4F 109.5 . . ?
H4D C4A H4E 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
N2A C5A H5D 109.5 . . ?
N2A C5A H5E 109.5 . . ?
N2A C5A H5F 109.5 . . ?
H5D C5A H5E 109.5 . . ?
H5D C5A H5F 109.5 . . ?
H5E C5A H5F 109.5 . . ?
N2A C6A H6D 109.5 . . ?
N2A C6A H6E 109.5 . . ?
N2A C6A H6F 109.5 . . ?
H6D C6A H6E 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5B N2B H4 107.0 . . ?
C6B N2B H4 107.0 . . ?
C6B N2B C5B 110(3) . . ?
C6B N2B C4B 112(2) . . ?
C4B N2B H4 107.0 . . ?
C4B N2B C5B 113(2) . . ?
N2B C5B H5G 109.5 . . ?
N2B C5B H5H 109.5 . . ?
N2B C5B H5I 109.5 . . ?
H5G C5B H5H 109.5 . . ?
H5G C5B H5I 109.5 . . ?
H5H C5B H5I 109.5 . . ?
N2B C6B H6G 109.5 . . ?
N2B C6B H6H 109.5 . . ?
N2B C6B H6I 109.5 . . ?
H6G C6B H6H 109.5 . . ?
H6G C6B H6I 109.5 . . ?
H6H C6B H6I 109.5 . . ?
N2B C4B H4G 109.5 . . ?
N2B C4B H4H 109.5 . . ?
N2B C4B H4I 109.5 . . ?
H4G C4B H4H 109.5 . . ?
H4G C4B H4I 109.5 . . ?
H4H C4B H4I 109.5 . . ?
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
I1 I2 2.6939(2) . ?
Te1 Cl1 2.5153(7) . ?
Te1 Cl2 2.5155(7) . ?
Te1 Cl3 2.6772(7) . ?
Te1 Cl4 2.4455(6) . ?
Te1 Cl5 2.4076(7) . ?
Te1 Cl6 2.6494(7) . ?
N1 H1 1.0000 . ?
N1 C1 1.472(4) . ?
N1 C2 1.492(4) . ?
N1 C3 1.475(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3A 0.9800 . ?
N2 H2 1.0000 . ?
N2 C4 1.461(19) . ?
N2 C5 1.47(2) . ?
N2 C6 1.47(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2A H3 1.0000 . ?
N2A C4A 1.46(2) . ?
N2A C5A 1.47(2) . ?
N2A C6A 1.47(2) . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C5A H5D 0.9800 . ?
C5A H5E 0.9800 . ?
C5A H5F 0.9800 . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
N2B H4 1.0000 . ?
N2B C5B 1.49(4) . ?
N2B C6B 1.44(3) . ?
N2B C4B 1.48(3) . ?
C5B H5G 0.9800 . ?
C5B H5H 0.9800 . ?
C5B H5I 0.9800 . ?
C6B H6G 0.9800 . ?
C6B H6H 0.9800 . ?
C6B H6I 0.9800 . ?
C4B H4G 0.9800 . ?
C4B H4H 0.9800 . ?
C4B H4I 0.9800 . ?
