#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:46:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180095 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/41/7054161.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_7054161
loop_
_publ_author_name
'Loots, Leigh'
'Haynes, Delia A.'
'Roex, Tanya le'
_publ_section_title
;
 Synthesis and solid-state supramolecular chemistry of a series of
 pyridinium-derived zwitterions
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2778
_journal_paper_doi               10.1039/c4nj00281d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C16 H15 N O5'
_chemical_formula_weight         301.29
_chemical_melting_point          447.15
_chemical_name_common            \6MeOH
_chemical_name_systematic
;
(2Z)-3-carboxy-1-hydroxy-2-(4-phenylpyridinium-1-yl)prop-2-en-1-olate 
methanol solvate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90.223(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.746(5)
_cell_length_b                   7.408(2)
_cell_length_c                   14.216(5)
_cell_measurement_reflns_used    3116
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.87
_cell_volume                     1447.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX CCD area -detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2012'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0363
_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)+(0.0452P)²+0.2726P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2628
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4nj00281d2.cif
_cod_data_source_block           6_MeOH
_cod_depositor_comments
'Adding full bibliography for 7054154--7054163.cif.'
_cod_original_cell_volume        1447.7(8)
_cod_database_code               7054161
#BEGIN Tags that were not found in dictionaries:
_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   0.950
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
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
O1 O 1.24230(6) -0.16615(11) 0.63342(6) 0.0292(2) Uani 1 1 d . U . A 5
O2 O 1.08195(6) -0.13303(11) 0.60835(7) 0.0388(3) Uani 1 1 d . U . . .
O3 O 1.36875(6) 0.45112(11) 0.65905(7) 0.0380(2) Uani 1 1 d . U . . .
O4 O 1.21445(7) 0.50841(12) 0.62246(7) 0.0370(2) Uani 1 1 d . U . B -5
N4 N 1.08862(7) 0.22994(12) 0.64603(6) 0.0215(2) Uani 1 1 d . U . . .
C1 C 1.16305(8) -0.07547(15) 0.62585(8) 0.0250(3) Uani 1 1 d . U . . .
C2 C 1.17752(8) 0.12569(14) 0.63813(7) 0.0208(2) Uani 1 1 d . U . . .
C3 C 1.26372(8) 0.20494(14) 0.63822(8) 0.0221(2) Uani 1 1 d . U . . .
H3 H 1.3184 0.1265 0.6362 0.027 Uiso 1 1 calc R U . . .
C4 C 1.28614(8) 0.40336(15) 0.64106(8) 0.0224(2) Uani 1 1 d . U . . .
C5 C 1.02745(8) 0.24184(15) 0.57190(8) 0.0244(3) Uani 1 1 d . U . . .
H5 H 1.0363 0.1703 0.5171 0.029 Uiso 1 1 calc R U . C 1
C10B C 0.8513(5) 0.5961(11) 0.6433(5) 0.0258(12) Uani 0.517(14) 1 d . U P D 2
C11B C 0.7653(5) 0.5630(11) 0.5948(4) 0.0387(12) Uani 0.517(14) 1 d . U P D 2
H11B H 0.7548 0.4492 0.5657 0.046 Uiso 0.517(14) 1 calc R U P D 2
C12B C 0.6949(5) 0.6963(14) 0.5889(4) 0.0559(16) Uani 0.517(14) 1 d . U P D 2
H12B H 0.6358 0.6736 0.5561 0.067 Uiso 0.517(14) 1 calc R U P D 2
C13B C 0.7106(6) 0.8623(14) 0.6306(4) 0.0564(18) Uani 0.517(14) 1 d . U P D 2
H13B H 0.6627 0.9541 0.6253 0.068 Uiso 0.517(14) 1 calc R U P D 2
C14B C 0.7951(6) 0.8958(10) 0.6799(4) 0.0474(14) Uani 0.517(14) 1 d . U P D 2
H14B H 0.8051 1.0097 0.7091 0.057 Uiso 0.517(14) 1 calc R U P D 2
C15B C 0.8658(5) 0.7618(10) 0.6866(4) 0.0340(11) Uani 0.517(14) 1 d . U P D 2
H15B H 0.9241 0.7838 0.7209 0.041 Uiso 0.517(14) 1 calc R U P D 2
C17D C 0.5518(4) 0.2236(6) 0.5099(4) 0.0391(11) Uani 0.410(4) 1 d . U P E 4
H17A H 0.6192 0.1857 0.4993 0.059 Uiso 0.410(4) 1 calc R U P E 4
H17B H 0.5505 0.3202 0.5570 0.059 Uiso 0.410(4) 1 calc R U P E 4
H17C H 0.5237 0.2680 0.4508 0.059 Uiso 0.410(4) 1 calc R U P E 4
O6C O 0.50498(14) 0.2086(3) 0.58591(14) 0.0451(7) Uani 0.590(4) 1 d . U P E 3
C6A C 0.9471(11) 0.370(2) 0.5796(11) 0.024(2) Uani 0.483(14) 1 d . U P D 1
H6A H 0.9001 0.3753 0.5305 0.029 Uiso 0.483(14) 1 calc R U P D 1
C7A C 0.9372(11) 0.486(2) 0.6586(11) 0.032(2) Uani 0.483(14) 1 d . U P D 1
C8A C 1.0046(13) 0.460(3) 0.7323(12) 0.030(2) Uani 0.483(14) 1 d . U P D 1
H8A H 1.0015 0.5351 0.7861 0.036 Uiso 0.483(14) 1 calc R U P D 1
C9A C 1.0701(10) 0.336(2) 0.7285(10) 0.031(2) Uani 0.483(14) 1 d . U P D 1
H9A H 1.1083 0.3140 0.7831 0.038 Uiso 0.483(14) 1 calc R U P D 1
C10A C 0.8740(6) 0.6389(11) 0.6569(6) 0.0284(13) Uani 0.483(14) 1 d . U P D 1
C11A C 0.7871(5) 0.6258(11) 0.6064(5) 0.0386(13) Uani 0.483(14) 1 d . U P D 1
H11A H 0.7710 0.5166 0.5750 0.046 Uiso 0.483(14) 1 calc R U P D 1
C12A C 0.7235(6) 0.7730(13) 0.6019(5) 0.0509(18) Uani 0.483(14) 1 d . U P D 1
H12A H 0.6634 0.7633 0.5690 0.061 Uiso 0.483(14) 1 calc R U P D 1
C13A C 0.7488(8) 0.9316(12) 0.6455(5) 0.058(2) Uani 0.483(14) 1 d . U P D 1
H13A H 0.7063 1.0324 0.6415 0.070 Uiso 0.483(14) 1 calc R U P D 1
C14A C 0.8345(7) 0.9472(10) 0.6950(5) 0.0526(16) Uani 0.483(14) 1 d . U P D 1
H14A H 0.8508 1.0581 0.7247 0.063 Uiso 0.483(14) 1 calc R U P D 1
C15A C 0.8973(6) 0.8005(9) 0.7014(5) 0.0348(12) Uani 0.483(14) 1 d . U P D 1
H15A H 0.9562 0.8107 0.7362 0.042 Uiso 0.483(14) 1 calc R U P D 1
C16C C 0.5750(4) 0.2966(7) 0.5343(5) 0.097(2) Uani 0.590(4) 1 d . U P E 3
H16A H 0.5456 0.3460 0.4769 0.146 Uiso 0.590(4) 1 calc R U P E 3
H16B H 0.6266 0.2114 0.5175 0.146 Uiso 0.590(4) 1 calc R U P E 3
H16C H 0.6026 0.3952 0.5719 0.146 Uiso 0.590(4) 1 calc R U P E 3
O7D O 0.4995(2) 0.0822(4) 0.54096(19) 0.0485(10) Uani 0.410(4) 1 d D U P E 4
C6B C 0.9544(11) 0.351(2) 0.5691(11) 0.0272(18) Uani 0.517(14) 1 d . U P D 2
H6B H 0.9141 0.3569 0.5147 0.033 Uiso 0.517(14) 1 calc R U P D 2
C7B C 0.9355(9) 0.4588(17) 0.6456(9) 0.0239(16) Uani 0.517(14) 1 d . U P D 2
C8B C 0.9905(11) 0.435(2) 0.7262(11) 0.0256(18) Uani 0.517(14) 1 d . U P D 2
H8B H 0.9739 0.4947 0.7831 0.031 Uiso 0.517(14) 1 calc R U P D 2
C9B C 1.0741(7) 0.3174(19) 0.7212(8) 0.0212(16) Uani 0.517(14) 1 d . U P D 2
H9B H 1.1172 0.3057 0.7732 0.025 Uiso 0.517(14) 1 calc R U P D 2
H2 H 0.471(2) 0.293(4) 0.609(2) 0.057(9) Uiso 0.590(4) 1 d . . P E 3
H1 H 1.237(3) -0.281(6) 0.626(3) 0.052(11) Uiso 0.5 1 d . . P F 5
H7 H 0.474(4) -0.033(5) 0.520(4) 0.10(2) Uiso 0.410(4) 1 d D . P E 4
H4 H 1.230(2) 0.624(5) 0.628(2) 0.031(8) Uiso 0.5 1 d . . P G -5
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
C1 O1 H1 116(3) . .
C4 O4 H4 113(2) . .
C9B N4 C5 121.8(4) . .
C5 N4 C9A 119.4(5) . .
C9B N4 C2 118.2(4) . .
C5 N4 C2 119.82(10) . .
C9A N4 C2 120.5(5) . .
O2 C1 O1 127.55(11) . .
O2 C1 C2 119.20(10) . .
O1 C1 C2 113.23(10) . .
C3 C2 N4 121.26(10) . .
C3 C2 C1 123.68(10) . .
N4 C2 C1 115.01(9) . .
C2 C3 C4 128.17(10) . .
C2 C3 H3 115.9 . .
C4 C3 H3 115.9 . .
O3 C4 O4 125.67(11) . .
O3 C4 C3 118.80(10) . .
O4 C4 C3 115.52(10) . .
C6B C5 N4 123.2(7) . .
N4 C5 C6A 117.0(6) . .
N4 C5 H5 121.5 . .
C6A C5 H5 121.5 . .
C11B C10B C15B 119.9(5) . .
C11B C10B C7B 122.2(6) . .
C15B C10B C7B 117.9(6) . .
C12B C11B C10B 119.8(5) . .
C12B C11B H11B 120.1 . .
C10B C11B H11B 120.1 . .
C13B C12B C11B 120.1(4) . .
C13B C12B H12B 120.0 . .
C11B C12B H12B 120.0 . .
C14B C13B C12B 120.6(5) . .
C14B C13B H13B 119.7 . .
C12B C13B H13B 119.7 . .
C13B C14B C15B 119.6(5) . .
C13B C14B H14B 120.2 . .
C15B C14B H14B 120.2 . .
C10B C15B C14B 120.0(5) . .
C10B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
O7D C17D H17A 109.5 . .
O7D C17D H17B 109.5 . .
H17A C17D H17B 109.5 . .
O7D C17D H17C 109.5 . .
H17A C17D H17C 109.5 . .
H17B C17D H17C 109.5 . .
C16C O6C H2 104(2) . .
C7A C6A C5 121.8(10) . .
C7A C6A H6A 119.1 . .
C5 C6A H6A 119.1 . .
C8A C7A C6A 116.1(12) . .
C8A C7A C10A 121.2(13) . .
C6A C7A C10A 121.8(11) . .
C9A C8A C7A 121.7(15) . .
C9A C8A H8A 119.1 . .
C7A C8A H8A 119.1 . .
C8A C9A N4 123.4(12) . .
C8A C9A H9A 118.3 . .
N4 C9A H9A 118.3 . .
C15A C10A C11A 119.3(6) . .
C15A C10A C7A 122.5(8) . .
C11A C10A C7A 118.2(8) . .
C10A C11A C12A 120.2(5) . .
C10A C11A H11A 119.9 . .
C12A C11A H11A 119.9 . .
C13A C12A C11A 119.3(5) . .
C13A C12A H12A 120.4 . .
C11A C12A H12A 120.4 . .
C12A C13A C14A 121.2(5) . .
C12A C13A H13A 119.4 . .
C14A C13A H13A 119.4 . .
C13A C14A C15A 119.9(5) . .
C13A C14A H14A 120.1 . .
C15A C14A H14A 120.1 . .
C10A C15A C14A 120.1(5) . .
C10A C15A H15A 120.0 . .
C14A C15A H15A 120.0 . .
O6C C16C H16A 109.5 . .
O6C C16C H16B 109.5 . .
H16A C16C H16B 109.5 . .
O6C C16C H16C 109.5 . .
H16A C16C H16C 109.5 . .
H16B C16C H16C 109.5 . .
C17D O7D O7D 109.3(3) . 3_656
C17D O7D H7 141(4) . .
O7D O7D H7 32(4) 3_656 .
C5 C6B C7B 119.3(11) . .
C5 C6B H6B 120.4 . .
C7B C6B H6B 120.4 . .
C6B C7B C8B 118.6(11) . .
C6B C7B C10B 120.7(9) . .
C8B C7B C10B 120.6(11) . .
C7B C8B C9B 117.9(12) . .
C7B C8B H8B 121.0 . .
C9B C8B H8B 121.0 . .
N4 C9B C8B 118.6(9) . .
N4 C9B H9B 120.7 . .
C8B C9B H9B 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2840(14) .
O1 H1 0.86(4) .
O2 C1 1.2184(14) .
O3 C4 1.2157(14) .
O4 C4 1.2825(14) .
O4 H4 0.89(4) .
N4 C9B 1.266(13) .
N4 C5 1.3485(15) .
N4 C9A 1.435(15) .
N4 C2 1.4503(14) .
C1 C2 1.5134(16) .
C2 C3 1.3224(16) .
C3 C4 1.5024(16) .
C3 H3 0.9500 .
C5 C6B 1.290(12) .
C5 C6A 1.459(13) .
C5 H5 0.9500 .
C10B C11B 1.387(6) .
C10B C15B 1.388(6) .
C10B C7B 1.542(12) .
C11B C12B 1.385(8) .
C11B H11B 0.9500 .
C12B C13B 1.382(8) .
C12B H12B 0.9500 .
C13B C14B 1.376(7) .
C13B H13B 0.9500 .
C14B C15B 1.393(8) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C17D O7D 1.346(5) .
C17D H17A 0.9800 .
C17D H17B 0.9800 .
C17D H17C 0.9800 .
O6C C16C 1.376(5) .
O6C H2 0.84(3) .
C6A C7A 1.421(16) .
C6A H6A 0.9500 .
C7A C8A 1.41(2) .
C7A C10A 1.430(15) .
C8A C9A 1.28(2) .
C8A H8A 0.9500 .
C9A H9A 0.9500 .
C10A C15A 1.391(6) .
C10A C11A 1.395(7) .
C11A C12A 1.399(9) .
C11A H11A 0.9500 .
C12A C13A 1.373(8) .
C12A H12A 0.9500 .
C13A C14A 1.375(8) .
C13A H13A 0.9500 .
C14A C15A 1.391(8) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16C H16A 0.9800 .
C16C H16B 0.9800 .
C16C H16C 0.9800 .
O7D O7D 1.685(6) 3_656
O7D H7 0.97(2) .
C6B C7B 1.374(15) .
C6B H6B 0.9500 .
C7B C8B 1.381(19) .
C8B C9B 1.45(2) .
C8B H8B 0.9500 .
C9B H9B 0.9500 .
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
C5 H5 O2 0.95 2.42 3.0736(16) 125.4 3_756
C6B H6B O2 0.95 2.41 3.035(16) 122.9 3_756
O6C H2 O3 0.84(3) 1.97(3) 2.798(2) 167(3) 1_455
O1 H1 O4 0.86(4) 1.59(4) 2.4459(14) 171(4) 1_545
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
C9B N4 C2 C3 -64.1(7)
C5 N4 C2 C3 111.32(13)
C9A N4 C2 C3 -62.0(8)
C9B N4 C2 C1 118.4(7)
C5 N4 C2 C1 -66.19(13)
C9A N4 C2 C1 120.4(8)
O2 C1 C2 C3 -165.80(12)
O1 C1 C2 C3 12.52(16)
O2 C1 C2 N4 11.65(16)
O1 C1 C2 N4 -170.04(9)
N4 C2 C3 C4 -3.31(18)
C1 C2 C3 C4 173.99(10)
C2 C3 C4 O3 165.83(12)
C2 C3 C4 O4 -15.12(18)
C9B N4 C5 C6B 5.1(12)
C9A N4 C5 C6B 3.3(13)
C2 N4 C5 C6B -170.2(10)
C9B N4 C5 C6A 4.1(11)
C9A N4 C5 C6A 2.3(12)
C2 N4 C5 C6A -171.2(8)
C15B C10B C11B C12B 0.8(10)
C7B C10B C11B C12B -175.0(8)
C10B C11B C12B C13B 0.5(9)
C11B C12B C13B C14B -1.3(9)
C12B C13B C14B C15B 0.8(9)
C11B C10B C15B C14B -1.3(10)
C7B C10B C15B C14B 174.7(7)
C13B C14B C15B C10B 0.5(9)
C6B C5 C6A C7A -168(15)
N4 C5 C6A C7A 4.3(19)
C5 C6A C7A C8A -5(2)
C5 C6A C7A C10A 164.6(13)
C6A C7A C8A C9A -1(3)
C10A C7A C8A C9A -170.8(16)
C7A C8A C9A N4 8(3)
C9B N4 C9A C8A -157(26)
C5 N4 C9A C8A -9(2)
C2 N4 C9A C8A 164.7(14)
C8A C7A C10A C15A 26(2)
C6A C7A C10A C15A -143.3(14)
C8A C7A C10A C11A -155.8(13)
C6A C7A C10A C11A 35.0(19)
C15A C10A C11A C12A -1.0(11)
C7A C10A C11A C12A -179.3(9)
C10A C11A C12A C13A 1.7(10)
C11A C12A C13A C14A -1.3(9)
C12A C13A C14A C15A 0.0(9)
C11A C10A C15A C14A -0.3(10)
C7A C10A C15A C14A 177.9(9)
C13A C14A C15A C10A 0.8(9)
N4 C5 C6B C7B -2(2)
C6A C5 C6B C7B 7(13)
C5 C6B C7B C8B -6(2)
C5 C6B C7B C10B 177.6(12)
C11B C10B C7B C6B 33.9(17)
C15B C10B C7B C6B -142.0(13)
C11B C10B C7B C8B -142.9(12)
C15B C10B C7B C8B 41.2(16)
C6B C7B C8B C9B 9(2)
C10B C7B C8B C9B -174.2(12)
C5 N4 C9B C8B -1.2(15)
C9A N4 C9B C8B 32(23)
C2 N4 C9B C8B 174.1(10)
C7B C8B C9B N4 -6(2)
