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#$Date: 2021-09-14 12:04:40 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564634.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_1564634
loop_
_publ_author_name
'Boussadia, Ahlem'
'Beghidja, Adel'
'Gali, Lynda'
'Beghidja, Chahrazed'
'Elhabiri, Mourad'
'Rabu, Pierre'
'Rogez, Guillaume'
_publ_section_title
;
 Coordination properties of two new Schiff-base phenoxy-carboxylates and
 comparative study of their antioxidant activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119656
_journal_paper_doi               10.1016/j.ica.2020.119656
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         '2(C14 H11 N O4)'
_chemical_formula_sum            'C28 H22 N2 O8'
_chemical_formula_weight         514.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.904(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0325(4)
_cell_length_b                   10.4098(4)
_cell_length_c                   19.4563(7)
_cell_measurement_reflns_used    2190
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      2.99
_cell_volume                     2365.61(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18202
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         2.912
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8920.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0509
_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)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2474
_reflns_number_total             4791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-119656.cif
_cod_data_source_block           L2
_cod_database_code               1564634
_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   0.988
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C3A(H3AA), C4A(H4AA), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A), C14A(H14A), N1B(H1B), C3B(H3BA), C4B(H4B), C7B(H7B), C8B(H8B),
 C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B)
2.b Idealised tetrahedral OH refined as rotating group:
 O3A(H3A), O4A(H4A), O2B(H2B), O3B(H3B)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1A O 0.41477(14) 0.24581(16) 0.75977(9) 0.0468(5) Uani 1 1 d . . . . .
O2A O 0.33082(15) 0.40748(18) 0.80211(9) 0.0543(5) Uani 1 1 d . . . . .
O3A O -0.02337(15) 0.33267(17) 0.50866(9) 0.0497(5) Uani 1 1 d . . . . .
H3A H -0.074671 0.382725 0.511558 0.075 Uiso 1 1 calc GR . . . .
O4A O -0.00697(15) 0.06627(17) 0.40452(8) 0.0471(5) Uani 1 1 d . . . . .
H4A H -0.053540 0.071670 0.366197 0.071 Uiso 1 1 calc GR . . . .
N1A N 0.12757(16) 0.15130(17) 0.52108(10) 0.0356(5) Uani 1 1 d . . . . .
H1A H 0.067705 0.162376 0.487146 0.043 Uiso 1 1 calc R . . . .
C1A C 0.3351(2) 0.3256(2) 0.75431(13) 0.0366(6) Uani 1 1 d . . . . .
C2A C 0.23856(19) 0.3272(2) 0.68996(12) 0.0338(6) Uani 1 1 d . . . . .
C3A C 0.1541(2) 0.4220(2) 0.68117(13) 0.0401(6) Uani 1 1 d . . . . .
H3AA H 0.157734 0.483103 0.716531 0.048 Uiso 1 1 calc R . . . .
C4A C 0.0661(2) 0.4270(2) 0.62158(13) 0.0424(6) Uani 1 1 d . . . . .
H4AA H 0.010805 0.491052 0.616768 0.051 Uiso 1 1 calc R . . . .
C5A C 0.05956(19) 0.3369(2) 0.56875(12) 0.0357(6) Uani 1 1 d . . . . .
C6A C 0.14325(19) 0.2414(2) 0.57708(12) 0.0320(5) Uani 1 1 d . . . . .
C7A C 0.23187(19) 0.2367(2) 0.63701(12) 0.0344(6) Uani 1 1 d . . . . .
H7A H 0.287111 0.172624 0.641866 0.041 Uiso 1 1 calc R . . . .
C8A C 0.1917(2) 0.0541(2) 0.51422(13) 0.0409(6) Uani 1 1 d . . . . .
H8A H 0.257911 0.040934 0.549624 0.049 Uiso 1 1 calc R . . . .
C9A C 0.1679(2) -0.0335(2) 0.45658(12) 0.0378(6) Uani 1 1 d . . . . .
C10A C 0.0674(2) -0.0267(2) 0.40179(13) 0.0380(6) Uani 1 1 d . . . . .
C11A C 0.0500(2) -0.1170(3) 0.34757(14) 0.0500(7) Uani 1 1 d . . . . .
H11A H -0.016736 -0.114434 0.311603 0.060 Uiso 1 1 calc R . . . .
C12A C 0.1300(3) -0.2091(3) 0.34683(16) 0.0597(8) Uani 1 1 d . . . . .
H12A H 0.117143 -0.268660 0.310124 0.072 Uiso 1 1 calc R . . . .
C13A C 0.2302(3) -0.2160(3) 0.39958(17) 0.0630(9) Uani 1 1 d . . . . .
H13A H 0.284656 -0.278515 0.397750 0.076 Uiso 1 1 calc R . . . .
C14A C 0.2485(2) -0.1307(3) 0.45413(15) 0.0543(7) Uani 1 1 d . . . . .
H14A H 0.314845 -0.136516 0.490215 0.065 Uiso 1 1 calc R . . . .
O2B O 0.54407(19) 1.0898(2) 0.70979(12) 0.0904(8) Uani 1 1 d . . . . .
H2B H 0.486501 1.132503 0.708993 0.136 Uiso 1 1 calc GR . . . .
O1B O 0.4435(2) 1.0272(3) 0.60656(14) 0.1140(11) Uani 1 1 d . . . . .
O3B O 0.88954(14) 0.68929(17) 0.63999(9) 0.0491(5) Uani 1 1 d . . . . .
H3B H 0.947272 0.704596 0.671113 0.074 Uiso 1 1 calc GR . . . .
O4B O 0.79809(14) 0.47593(16) 0.50370(9) 0.0516(5) Uani 1 1 d . . . . .
N1B N 0.69427(17) 0.66329(19) 0.54400(10) 0.0406(5) Uani 1 1 d . . . . .
H1B H 0.754441 0.616835 0.547342 0.049 Uiso 1 1 calc R . . . .
C1B C 0.5271(2) 1.0182(3) 0.65289(16) 0.0546(8) Uani 1 1 d . . . . .
C3B C 0.7236(2) 0.9336(2) 0.70608(13) 0.0450(7) Uani 1 1 d . . . . .
H3BA H 0.730566 0.990832 0.743571 0.054 Uiso 1 1 calc R . . . .
C4B C 0.8135(2) 0.8534(2) 0.70337(14) 0.0444(7) Uani 1 1 d . . . . .
H4B H 0.880969 0.857272 0.738707 0.053 Uiso 1 1 calc R . . . .
C5B C 0.8036(2) 0.7670(2) 0.64814(13) 0.0375(6) Uani 1 1 d . . . . .
C6B C 0.7004(2) 0.7578(2) 0.59658(13) 0.0369(6) Uani 1 1 d . . . . .
C7B C 0.6120(2) 0.8413(2) 0.59906(13) 0.0440(7) Uani 1 1 d . . . . .
H7B H 0.544437 0.838111 0.563754 0.053 Uiso 1 1 calc R . . . .
C2B C 0.6228(2) 0.9298(2) 0.65353(13) 0.0416(6) Uani 1 1 d . . . . .
C8B C 0.6086(2) 0.6382(2) 0.49119(14) 0.0459(7) Uani 1 1 d . . . . .
H8B H 0.543212 0.688852 0.484531 0.055 Uiso 1 1 calc R . . . .
C9B C 0.6108(2) 0.5371(2) 0.44352(13) 0.0406(6) Uani 1 1 d . . . . .
C10B C 0.7082(2) 0.4562(2) 0.45187(13) 0.0393(6) Uani 1 1 d . . . . .
C11B C 0.7042(2) 0.3557(2) 0.40285(14) 0.0507(7) Uani 1 1 d . . . . .
H11B H 0.766862 0.301421 0.407059 0.061 Uiso 1 1 calc R . . . .
C12B C 0.6088(3) 0.3373(3) 0.34911(15) 0.0544(8) Uani 1 1 d . . . . .
H12B H 0.607651 0.270356 0.317317 0.065 Uiso 1 1 calc R . . . .
C13B C 0.5129(2) 0.4171(3) 0.34089(14) 0.0559(8) Uani 1 1 d . . . . .
H13B H 0.448616 0.403068 0.304133 0.067 Uiso 1 1 calc R . . . .
C14B C 0.5145(2) 0.5147(3) 0.38689(14) 0.0530(7) Uani 1 1 d . . . . .
H14B H 0.451083 0.568156 0.381167 0.064 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'
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'
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
C5A O3A H3A 109.5 . .
C10A O4A H4A 109.5 . .
C6A N1A H1A 115.7 . .
C8A N1A H1A 115.7 . .
C8A N1A C6A 128.5(2) . .
O1A C1A O2A 123.1(2) . .
O1A C1A C2A 120.3(2) . .
O2A C1A C2A 116.6(2) . .
C3A C2A C1A 120.5(2) . .
C7A C2A C1A 120.8(2) . .
C7A C2A C3A 118.6(2) . .
C2A C3A H3AA 119.3 . .
C4A C3A C2A 121.5(2) . .
C4A C3A H3AA 119.3 . .
C3A C4A H4AA 120.1 . .
C3A C4A C5A 119.9(2) . .
C5A C4A H4AA 120.1 . .
O3A C5A C4A 124.6(2) . .
O3A C5A C6A 116.2(2) . .
C4A C5A C6A 119.2(2) . .
C5A C6A N1A 115.1(2) . .
C7A C6A N1A 124.0(2) . .
C7A C6A C5A 120.9(2) . .
C2A C7A H7A 120.0 . .
C6A C7A C2A 120.0(2) . .
C6A C7A H7A 120.0 . .
N1A C8A H8A 117.6 . .
N1A C8A C9A 124.8(2) . .
C9A C8A H8A 117.6 . .
C10A C9A C8A 122.5(2) . .
C14A C9A C8A 118.6(2) . .
C14A C9A C10A 118.9(2) . .
O4A C10A C9A 118.1(2) . .
O4A C10A C11A 122.9(2) . .
C11A C10A C9A 119.0(2) . .
C10A C11A H11A 119.8 . .
C12A C11A C10A 120.4(3) . .
C12A C11A H11A 119.8 . .
C11A C12A H12A 119.3 . .
C11A C12A C13A 121.4(3) . .
C13A C12A H12A 119.3 . .
C12A C13A H13A 120.2 . .
C14A C13A C12A 119.5(3) . .
C14A C13A H13A 120.2 . .
C9A C14A H14A 119.6 . .
C13A C14A C9A 120.8(3) . .
C13A C14A H14A 119.6 . .
C1B O2B H2B 109.5 . .
C5B O3B H3B 109.5 . .
C6B N1B H1B 116.2 . .
C8B N1B H1B 116.2 . .
C8B N1B C6B 127.6(2) . .
O2B C1B C2B 112.7(2) . .
O1B C1B O2B 122.1(3) . .
O1B C1B C2B 125.2(3) . .
C4B C3B H3BA 119.7 . .
C4B C3B C2B 120.7(2) . .
C2B C3B H3BA 119.7 . .
C3B C4B H4B 119.9 . .
C3B C4B C5B 120.1(2) . .
C5B C4B H4B 119.9 . .
O3B C5B C4B 123.7(2) . .
O3B C5B C6B 116.6(2) . .
C4B C5B C6B 119.8(2) . .
C5B C6B N1B 116.8(2) . .
C7B C6B N1B 123.9(2) . .
C7B C6B C5B 119.3(2) . .
C6B C7B H7B 119.6 . .
C6B C7B C2B 120.8(2) . .
C2B C7B H7B 119.6 . .
C3B C2B C1B 122.2(2) . .
C3B C2B C7B 119.2(2) . .
C7B C2B C1B 118.6(2) . .
N1B C8B H8B 118.8 . .
N1B C8B C9B 122.4(2) . .
C9B C8B H8B 118.8 . .
C8B C9B C10B 120.9(2) . .
C8B C9B C14B 119.7(2) . .
C14B C9B C10B 119.4(2) . .
O4B C10B C9B 120.2(2) . .
O4B C10B C11B 121.8(2) . .
C11B C10B C9B 118.0(2) . .
C10B C11B H11B 119.8 . .
C12B C11B C10B 120.5(3) . .
C12B C11B H11B 119.8 . .
C11B C12B H12B 119.3 . .
C11B C12B C13B 121.5(3) . .
C13B C12B H12B 119.3 . .
C12B C13B H13B 120.3 . .
C14B C13B C12B 119.3(3) . .
C14B C13B H13B 120.3 . .
C9B C14B H14B 119.3 . .
C13B C14B C9B 121.3(3) . .
C13B C14B H14B 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1A 1.254(3) .
O2A C1A 1.271(3) .
O3A H3A 0.8200 .
O3A C5A 1.343(3) .
O4A H4A 0.8200 .
O4A C10A 1.328(3) .
N1A H1A 0.8600 .
N1A C6A 1.416(3) .
N1A C8A 1.298(3) .
C1A C2A 1.489(3) .
C2A C3A 1.397(3) .
C2A C7A 1.384(3) .
C3A H3AA 0.9300 .
C3A C4A 1.371(3) .
C4A H4AA 0.9300 .
C4A C5A 1.380(3) .
C5A C6A 1.396(3) .
C6A C7A 1.379(3) .
C7A H7A 0.9300 .
C8A H8A 0.9300 .
C8A C9A 1.420(3) .
C9A C10A 1.409(3) .
C9A C14A 1.409(3) .
C10A C11A 1.391(3) .
C11A H11A 0.9300 .
C11A C12A 1.362(4) .
C12A H12A 0.9300 .
C12A C13A 1.385(4) .
C13A H13A 0.9300 .
C13A C14A 1.361(4) .
C14A H14A 0.9300 .
O2B H2B 0.8200 .
O2B C1B 1.309(3) .
O1B C1B 1.182(3) .
O3B H3B 0.8200 .
O3B C5B 1.352(3) .
O4B C10B 1.306(3) .
N1B H1B 0.8600 .
N1B C6B 1.408(3) .
N1B C8B 1.295(3) .
C1B C2B 1.472(3) .
C3B H3BA 0.9300 .
C3B C4B 1.378(3) .
C3B C2B 1.386(3) .
C4B H4B 0.9300 .
C4B C5B 1.384(3) .
C5B C6B 1.400(3) .
C6B C7B 1.384(3) .
C7B H7B 0.9300 .
C7B C2B 1.386(3) .
C8B H8B 0.9300 .
C8B C9B 1.407(3) .
C9B C10B 1.421(3) .
C9B C14B 1.413(3) .
C10B C11B 1.408(3) .
C11B H11B 0.9300 .
C11B C12B 1.368(4) .
C12B H12B 0.9300 .
C12B C13B 1.400(4) .
C13B H13B 0.9300 .
C13B C14B 1.350(4) .
C14B H14B 0.9300 .
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
O1A C1A C2A C3A -175.1(2) . . . .
O1A C1A C2A C7A 3.5(3) . . . .
O2A C1A C2A C3A 5.4(3) . . . .
O2A C1A C2A C7A -175.9(2) . . . .
O3A C5A C6A N1A -1.2(3) . . . .
O3A C5A C6A C7A -179.7(2) . . . .
O4A C10A C11A C12A 178.9(2) . . . .
N1A C6A C7A C2A -178.3(2) . . . .
N1A C8A C9A C10A -3.2(4) . . . .
N1A C8A C9A C14A 176.6(2) . . . .
C1A C2A C3A C4A 178.4(2) . . . .
C1A C2A C7A C6A -178.5(2) . . . .
C2A C3A C4A C5A 0.1(4) . . . .
C3A C2A C7A C6A 0.1(3) . . . .
C3A C4A C5A O3A 179.5(2) . . . .
C3A C4A C5A C6A 0.1(4) . . . .
C4A C5A C6A N1A 178.3(2) . . . .
C4A C5A C6A C7A -0.2(3) . . . .
C5A C6A C7A C2A 0.1(3) . . . .
C6A N1A C8A C9A 178.6(2) . . . .
C7A C2A C3A C4A -0.2(4) . . . .
C8A N1A C6A C5A 179.3(2) . . . .
C8A N1A C6A C7A -2.3(4) . . . .
C8A C9A C10A O4A 0.5(4) . . . .
C8A C9A C10A C11A -179.3(2) . . . .
C8A C9A C14A C13A -179.3(3) . . . .
C9A C10A C11A C12A -1.2(4) . . . .
C10A C9A C14A C13A 0.5(4) . . . .
C10A C11A C12A C13A 0.1(4) . . . .
C11A C12A C13A C14A 1.3(5) . . . .
C12A C13A C14A C9A -1.6(4) . . . .
C14A C9A C10A O4A -179.3(2) . . . .
C14A C9A C10A C11A 0.9(4) . . . .
O2B C1B C2B C3B -6.0(4) . . . .
O2B C1B C2B C7B 174.9(3) . . . .
O1B C1B C2B C3B 173.0(3) . . . .
O1B C1B C2B C7B -6.0(5) . . . .
O3B C5B C6B N1B 3.8(3) . . . .
O3B C5B C6B C7B -175.3(2) . . . .
O4B C10B C11B C12B 180.0(2) . . . .
N1B C6B C7B C2B 178.2(2) . . . .
N1B C8B C9B C10B 0.6(4) . . . .
N1B C8B C9B C14B -179.9(2) . . . .
C3B C4B C5B O3B 176.9(2) . . . .
C3B C4B C5B C6B -2.5(4) . . . .
C4B C3B C2B C1B -177.0(2) . . . .
C4B C3B C2B C7B 2.0(4) . . . .
C4B C5B C6B N1B -176.8(2) . . . .
C4B C5B C6B C7B 4.2(4) . . . .
C5B C6B C7B C2B -2.8(4) . . . .
C6B N1B C8B C9B -177.1(2) . . . .
C6B C7B C2B C1B 178.8(2) . . . .
C6B C7B C2B C3B -0.3(4) . . . .
C2B C3B C4B C5B -0.6(4) . . . .
C8B N1B C6B C5B -179.4(2) . . . .
C8B N1B C6B C7B -0.4(4) . . . .
C8B C9B C10B O4B -0.9(4) . . . .
C8B C9B C10B C11B 179.2(2) . . . .
C8B C9B C14B C13B -178.8(3) . . . .
C9B C10B C11B C12B -0.1(4) . . . .
C10B C9B C14B C13B 0.6(4) . . . .
C10B C11B C12B C13B 0.1(4) . . . .
C11B C12B C13B C14B 0.2(4) . . . .
C12B C13B C14B C9B -0.6(4) . . . .
C14B C9B C10B O4B 179.7(2) . . . .
C14B C9B C10B C11B -0.3(4) . . . .
