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#$Date: 2022-05-05 23:49:05 +0300 (Thu, 05 May 2022) $
#$Revision: 275042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061361.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_7061361
loop_
_publ_author_name
'Dutta, Debasish'
'Sharma, Pranay'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Barcelo-Oliver, Miquel'
'Verma, Akalesh K.'
'Baruwa, Bandita'
'Bhattacharyya, Manjit K.'
_publ_section_title
;
 Solvent-driven structural topologies in phenanthroline-based co-crystals
 of Zn(ii) involving fascinating infinite chair-like
 {[(bzH)4Cl2]2−}n assemblies and unconventional layered infinite
 {bz-H2O-Cl}n anion-water clusters: antiproliferative evaluation and
 theoretical studies
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5638
_journal_page_last               5652
_journal_paper_doi               10.1039/D1NJ05234A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C45 H33 Cl N4 O6 Zn'
_chemical_formula_weight         826.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-09 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.467(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7802(15)
_cell_length_b                   18.5879(16)
_cell_length_c                   13.4134(12)
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.351
_cell_measurement_theta_min      3.728
_cell_volume                     3837.7(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3472
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.382
_diffrn_reflns_theta_min         3.728
_exptl_absorpt_coefficient_mu    1.992
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1243
_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)+(0.1383P)²+71.5072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3432
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05234a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061360--7061361.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061361
_shelx_shelxl_version_number     2018/3
_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   0.488
_shelx_estimated_absorpt_t_max   0.668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.500000 0.74808(7) 0.750000 0.0305(5) Uani 1 2 d S T P . .
Cl1 Cl 1.000000 0.69370(13) 0.750000 0.0442(7) Uani 1 2 d S T P . .
O1A O 0.4553(3) 0.6434(3) 0.6647(5) 0.0481(14) Uani 1 1 d . . . . .
N10 N 0.5984(4) 0.7476(3) 0.6859(5) 0.0348(14) Uani 1 1 d . . . . .
O1B O 0.9449(4) 0.6073(3) 0.5386(6) 0.0569(17) Uani 1 1 d . . . . .
H1B H 0.953702 0.640763 0.583910 0.085 Uiso 1 1 calc R U . . .
N1 N 0.5975(4) 0.8086(3) 0.8670(5) 0.0299(12) Uani 1 1 d . . . . .
O3B O 0.8055(5) 0.6289(4) 0.5065(6) 0.0639(19) Uani 1 1 d . . . . .
C11 C 0.6745(4) 0.8062(3) 0.8554(6) 0.0299(15) Uani 1 1 d . . . . .
C13 C 0.6753(5) 0.7727(4) 0.7608(6) 0.0313(15) Uani 1 1 d . . . . .
C14 C 0.7544(5) 0.7650(4) 0.7478(7) 0.0383(17) Uani 1 1 d . . . . .
C2 C 0.5956(5) 0.8404(4) 0.9556(6) 0.0364(17) Uani 1 1 d . . . . .
H2 H 0.542336 0.842102 0.964677 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8322(5) 0.7928(5) 0.8293(7) 0.0429(18) Uani 1 1 d . . . . .
H6 H 0.885835 0.787111 0.821825 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7518(5) 0.8348(4) 0.9333(6) 0.0357(16) Uani 1 1 d . . . . .
C2A C 0.500000 0.6110(6) 0.750000 0.046(3) Uani 1 2 d S T P . .
C3 C 0.6689(5) 0.8709(4) 1.0344(6) 0.0400(17) Uani 1 1 d . . . . .
H3 H 0.664587 0.893766 1.095475 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5984(5) 0.7165(4) 0.5974(6) 0.0389(17) Uani 1 1 d . . . . .
H9 H 0.544679 0.699568 0.544771 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8304(5) 0.8271(4) 0.9164(7) 0.0433(19) Uani 1 1 d . . . . .
H5 H 0.882663 0.846869 0.968286 0.052 Uiso 1 1 calc R U . . .
C4B C 0.8365(6) 0.5575(4) 0.3794(8) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.7474(5) 0.8686(4) 1.0257(6) 0.0389(17) Uani 1 1 d . . . . .
H4 H 0.797794 0.889103 1.080286 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7514(6) 0.7299(5) 0.6523(7) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.803215 0.722598 0.641029 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6736(6) 0.7069(5) 0.5769(7) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.670285 0.684792 0.511568 0.057 Uiso 1 1 calc R U . . .
C5B C 0.8982(7) 0.5294(4) 0.3442(9) 0.054(2) Uani 1 1 d . . . . .
H5B H 0.958193 0.538632 0.384974 0.065 Uiso 1 1 calc R U . . .
C2B C 0.8599(7) 0.6013(4) 0.4793(8) 0.051(2) Uani 1 1 d . . . . .
C9B C 0.7486(7) 0.5451(5) 0.3149(8) 0.055(2) Uani 1 1 d . . . . .
H9B H 0.705487 0.565665 0.335291 0.065 Uiso 1 1 calc R U . . .
C6B C 0.8733(7) 0.4889(5) 0.2523(9) 0.060(3) Uani 1 1 d . . . . .
H6B H 0.916101 0.469225 0.230535 0.072 Uiso 1 1 calc R U . . .
C8B C 0.7243(7) 0.5043(5) 0.2242(8) 0.056(2) Uani 1 1 d . . . . .
H8B H 0.664356 0.495064 0.183390 0.067 Uiso 1 1 calc R U . . .
C7B C 0.7854(7) 0.4758(5) 0.1896(9) 0.060(3) Uani 1 1 d . . . . .
H7B H 0.767908 0.448084 0.124915 0.072 Uiso 1 1 calc R U . . .
C3A C 0.500000 0.5293(9) 0.750000 0.084(5) Uani 1 2 d DS TU P . .
C6A C 0.500000 0.3960(11) 0.750000 0.101(6) Uani 1 2 d DS TU P . .
H6A H 0.500000 0.344901 0.750000 0.121 Uiso 1 2 calc R U P . .
C4A C 0.4636(9) 0.4986(8) 0.6448(10) 0.118(5) Uani 1 1 d D U . . .
H4A H 0.440298 0.526548 0.580349 0.142 Uiso 1 1 calc R U . . .
C5A C 0.4651(15) 0.4187(10) 0.6443(11) 0.197(11) Uani 1 1 d D U . . .
H5A H 0.445378 0.388771 0.581719 0.237 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 Zn1 N1 114.8(3) 2_656 . ?
N1 Zn1 N10 101.5(2) 2_656 . ?
N1 Zn1 N10 78.8(2) . . ?
N1 Zn1 N10 78.8(2) 2_656 2_656 ?
N1 Zn1 N10 101.5(2) . 2_656 ?
N10 Zn1 N10 179.5(3) . 2_656 ?
N1 Zn1 O1A 94.7(2) 2_656 . ?
N1 Zn1 O1A 149.2(2) . . ?
N10 Zn1 O1A 86.9(2) . . ?
N10 Zn1 O1A 92.7(2) 2_656 . ?
N1 Zn1 O1A 149.1(2) 2_656 2_656 ?
N1 Zn1 O1A 94.7(2) . 2_656 ?
N10 Zn1 O1A 92.7(2) . 2_656 ?
N10 Zn1 O1A 86.9(2) 2_656 2_656 ?
O1A Zn1 O1A 58.5(3) . 2_656 ?
N1 Zn1 C2A 122.62(15) 2_656 . ?
N1 Zn1 C2A 122.62(15) . . ?
N10 Zn1 C2A 89.76(16) . . ?
N10 Zn1 C2A 89.76(16) 2_656 . ?
O1A Zn1 C2A 29.26(15) . . ?
O1A Zn1 C2A 29.26(16) 2_656 . ?
C2A O1A Zn1 89.7(6) . . ?
C9 N10 C13 118.2(6) . . ?
C9 N10 Zn1 129.7(5) . . ?
C13 N10 Zn1 110.9(4) . . ?
C2B O1B H1B 109.5 . . ?
C2 N1 C11 118.3(6) . . ?
C2 N1 Zn1 128.1(5) . . ?
C11 N1 Zn1 113.0(4) . . ?
N1 C11 C12 122.6(6) . . ?
N1 C11 C13 117.6(6) . . ?
C12 C11 C13 119.7(6) . . ?
N10 C13 C14 122.3(7) . . ?
N10 C13 C11 117.8(6) . . ?
C14 C13 C11 119.9(7) . . ?
C13 C14 C7 117.4(8) . . ?
C13 C14 C6 119.2(7) . . ?
C7 C14 C6 123.4(7) . . ?
N1 C2 C3 122.1(7) . . ?
N1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C5 C6 C14 120.5(7) . . ?
C5 C6 H6 119.7 . . ?
C14 C6 H6 119.7 . . ?
C11 C12 C4 117.6(7) . . ?
C11 C12 C5 118.7(7) . . ?
C4 C12 C5 123.6(7) . . ?
O1A C2A O1A 122.2(11) 2_656 . ?
O1A C2A C3A 118.9(6) 2_656 . ?
O1A C2A C3A 118.9(6) . . ?
O1A C2A Zn1 61.1(6) 2_656 . ?
O1A C2A Zn1 61.1(6) . . ?
C3A C2A Zn1 180.0 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
N10 C9 C8 123.5(8) . . ?
N10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C6 C5 C12 121.8(8) . . ?
C6 C5 H5 119.1 . . ?
C12 C5 H5 119.1 . . ?
C5B C4B C9B 118.0(9) . . ?
C5B C4B C2B 123.0(9) . . ?
C9B C4B C2B 118.9(8) . . ?
C3 C4 C12 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C12 C4 H4 120.8 . . ?
C8 C7 C14 119.5(7) . . ?
C8 C7 H7 120.3 . . ?
C14 C7 H7 120.3 . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C6B C5B C4B 120.7(10) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
O3B C2B O1B 122.3(9) . . ?
O3B C2B C4B 122.7(10) . . ?
O1B C2B C4B 114.9(7) . . ?
C8B C9B C4B 121.0(8) . . ?
C8B C9B H9B 119.5 . . ?
C4B C9B H9B 119.5 . . ?
C5B C6B C7B 120.8(9) . . ?
C5B C6B H6B 119.6 . . ?
C7B C6B H6B 119.6 . . ?
C9B C8B C7B 121.1(10) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C8B C7B C6B 118.4(10) . . ?
C8B C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
C4A C3A C4A 132.4(17) . 2_656 ?
C4A C3A C2A 113.8(8) . . ?
C4A C3A C2A 113.8(8) 2_656 . ?
C5A C6A C5A 144(2) 2_656 . ?
C5A C6A H6A 108.0 2_656 . ?
C5A C6A H6A 108.0 . . ?
C3A C4A C5A 114.0(12) . . ?
C3A C4A H4A 123.0 . . ?
C5A C4A H4A 123.0 . . ?
C6A C5A C4A 107.7(14) . . ?
C6A C5A H5A 126.1 . . ?
C4A C5A H5A 126.1 . . ?
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
Zn1 N1 2.088(6) 2_656 ?
Zn1 N1 2.088(6) . ?
Zn1 N10 2.144(6) . ?
Zn1 N10 2.144(6) 2_656 ?
Zn1 O1A 2.230(6) . ?
Zn1 O1A 2.230(6) 2_656 ?
Zn1 C2A 2.548(12) . ?
O1A C2A 1.245(8) . ?
N10 C9 1.320(9) . ?
N10 C13 1.364(10) . ?
O1B C2B 1.333(12) . ?
O1B H1B 0.8400 . ?
N1 C2 1.339(9) . ?
N1 C11 1.362(9) . ?
O3B C2B 1.223(10) . ?
C11 C12 1.406(10) . ?
C11 C13 1.419(10) . ?
C13 C14 1.413(10) . ?
C14 C7 1.420(12) . ?
C14 C6 1.425(12) . ?
C2 C3 1.383(11) . ?
C2 H2 0.9500 . ?
C6 C5 1.342(12) . ?
C6 H6 0.9500 . ?
C12 C4 1.417(11) . ?
C12 C5 1.431(11) . ?
C2A C3A 1.52(2) . ?
C3 C4 1.370(11) . ?
C3 H3 0.9500 . ?
C9 C8 1.406(11) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C4B C5B 1.399(11) . ?
C4B C9B 1.399(14) . ?
C4B C2B 1.481(13) . ?
C4 H4 0.9500 . ?
C7 C8 1.363(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C5B C6B 1.360(14) . ?
C5B H5B 0.9500 . ?
C9B C8B 1.352(14) . ?
C9B H9B 0.9500 . ?
C6B C7B 1.398(15) . ?
C6B H6B 0.9500 . ?
C8B C7B 1.388(13) . ?
C8B H8B 0.9500 . ?
C7B H7B 0.9500 . ?
C3A C4A 1.415(10) . ?
C3A C4A 1.415(10) 2_656 ?
C6A C5A 1.368(14) 2_656 ?
C6A C5A 1.368(14) . ?
C6A H6A 0.9500 . ?
C4A C5A 1.484(16) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
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
C2 N1 C11 C12 0.8(10) . . . . ?
Zn1 N1 C11 C12 -171.2(5) . . . . ?
C2 N1 C11 C13 -179.7(6) . . . . ?
Zn1 N1 C11 C13 8.3(7) . . . . ?
C9 N10 C13 C14 -1.4(10) . . . . ?
Zn1 N10 C13 C14 167.3(5) . . . . ?
C9 N10 C13 C11 179.9(7) . . . . ?
Zn1 N10 C13 C11 -11.4(7) . . . . ?
N1 C11 C13 N10 2.4(9) . . . . ?
C12 C11 C13 N10 -178.0(6) . . . . ?
N1 C11 C13 C14 -176.3(6) . . . . ?
C12 C11 C13 C14 3.2(10) . . . . ?
N10 C13 C14 C7 0.3(11) . . . . ?
C11 C13 C14 C7 179.0(7) . . . . ?
N10 C13 C14 C6 179.7(7) . . . . ?
C11 C13 C14 C6 -1.6(10) . . . . ?
C11 N1 C2 C3 0.5(10) . . . . ?
Zn1 N1 C2 C3 171.1(5) . . . . ?
C13 C14 C6 C5 -1.1(11) . . . . ?
C7 C14 C6 C5 178.2(8) . . . . ?
N1 C11 C12 C4 -1.3(10) . . . . ?
C13 C11 C12 C4 179.2(6) . . . . ?
N1 C11 C12 C5 177.5(6) . . . . ?
C13 C11 C12 C5 -2.1(10) . . . . ?
Zn1 O1A C2A O1A 0.000(3) . . . 2_656 ?
Zn1 O1A C2A C3A 180.000(3) . . . . ?
N1 C2 C3 C4 -1.2(11) . . . . ?
C13 N10 C9 C8 0.8(12) . . . . ?
Zn1 N10 C9 C8 -165.4(6) . . . . ?
C14 C6 C5 C12 2.3(12) . . . . ?
C11 C12 C5 C6 -0.7(11) . . . . ?
C4 C12 C5 C6 177.9(7) . . . . ?
C2 C3 C4 C12 0.7(11) . . . . ?
C11 C12 C4 C3 0.5(10) . . . . ?
C5 C12 C4 C3 -178.1(7) . . . . ?
C13 C14 C7 C8 1.4(11) . . . . ?
C6 C14 C7 C8 -177.9(8) . . . . ?
C14 C7 C8 C9 -2.0(13) . . . . ?
N10 C9 C8 C7 0.9(13) . . . . ?
C9B C4B C5B C6B -2.5(13) . . . . ?
C2B C4B C5B C6B 179.4(8) . . . . ?
C5B C4B C2B O3B 176.0(8) . . . . ?
C9B C4B C2B O3B -2.1(12) . . . . ?
C5B C4B C2B O1B -5.2(11) . . . . ?
C9B C4B C2B O1B 176.8(7) . . . . ?
C5B C4B C9B C8B 3.1(13) . . . . ?
C2B C4B C9B C8B -178.7(8) . . . . ?
C4B C5B C6B C7B 1.5(14) . . . . ?
C4B C9B C8B C7B -2.6(14) . . . . ?
C9B C8B C7B C6B 1.4(14) . . . . ?
C5B C6B C7B C8B -0.9(14) . . . . ?
O1A C2A C3A C4A -166.5(7) 2_656 . . . ?
O1A C2A C3A C4A 13.5(7) . . . . ?
O1A C2A C3A C4A 13.5(7) 2_656 . . 2_656 ?
O1A C2A C3A C4A -166.5(7) . . . 2_656 ?
C4A C3A C4A C5A -1.2(13) 2_656 . . . ?
C2A C3A C4A C5A 178.8(13) . . . . ?
C5A C6A C5A C4A -1.1(12) 2_656 . . . ?
C3A C4A C5A C6A 2(2) . . . . ?
