#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051926.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_7051926
loop_
_publ_author_name
'Bhogala, Balakrishna R.'
'Nangia, Ashwini'
_publ_section_title
;
 Ternary and quaternary co-crystals of
 1,3-cis,5-cis-cyclohexanetricarboxylic acid and
 4,4′-bipyridines
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              800
_journal_paper_doi               10.1039/b800293b
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         2(C9H12O6),(C14H16N2),2(C12H12N2),(C7H8O)
_chemical_formula_sum            'C63 H72 N6 O13'
_chemical_formula_weight         1121.27
_chemical_name_systematic
;
cis,cis-1,3,5-cyclohexanetricarboxylic acid
- 1,2-bis(4-pyridyl)ethane - 1,4-bis(4-pyridyl)butane - anisole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.7580(10)
_cell_angle_beta                 83.8170(10)
_cell_angle_gamma                81.5740(10)
_cell_formula_units_Z            1
_cell_length_a                   5.7484(5)
_cell_length_b                   14.1360(12)
_cell_length_c                   18.1188(15)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.62
_cell_volume                     1445.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9842
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS -Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.5509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4473
_reflns_number_total             5434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800293b.txt
_cod_data_source_block           5f
_cod_database_code               7051926
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.4400(2) 0.45762(8) 0.38114(7) 0.0296(3) Uani 1 1 d . . .
O1 O 0.0424(2) 0.58582(9) 0.13878(7) 0.0349(3) Uani 1 1 d . . .
O3 O 0.0867(2) 0.96506(9) 0.33816(8) 0.0413(3) Uani 1 1 d . . .
O4 O 0.4480(2) 0.90306(10) 0.29452(8) 0.0424(4) Uani 1 1 d . . .
O5 O 0.6853(2) 0.56381(9) 0.38927(8) 0.0409(4) Uani 1 1 d . . .
O2 O -0.2153(3) 0.71841(10) 0.15442(8) 0.0442(4) Uani 1 1 d . . .
N30 N -0.2065(2) 0.32757(10) 0.42187(8) 0.0260(3) Uani 1 1 d . . .
C15 C 0.4959(3) 0.54540(11) 0.37550(9) 0.0248(4) Uani 1 1 d . . .
C10 C 0.3624(3) 0.72046(11) 0.35021(10) 0.0268(4) Uani 1 1 d . . .
H10A H 0.5104 0.7252 0.3176 0.032 Uiso 1 1 calc R . .
H10B H 0.3905 0.7331 0.4013 0.032 Uiso 1 1 calc R . .
C34 C -0.0518(3) 0.16462(12) 0.45254(9) 0.0256(4) Uani 1 1 d . . .
H34 H -0.0641 0.0986 0.4505 0.031 Uiso 1 1 calc R . .
C35 C -0.2155(3) 0.23337(12) 0.42210(9) 0.0263(4) Uani 1 1 d . . .
H35 H -0.3411 0.2129 0.4002 0.032 Uiso 1 1 calc R . .
C11 C 0.2986(3) 0.61945(11) 0.34971(9) 0.0232(4) Uani 1 1 d . . .
H11 H 0.1553 0.6151 0.3856 0.028 Uiso 1 1 calc R . .
C37 C 0.4205(3) 0.03674(11) 0.47761(9) 0.0235(4) Uani 1 1 d . . .
H37A H 0.5152 0.0618 0.4335 0.028 Uiso 1 1 calc R . .
H37B H 0.2957 0.0053 0.4599 0.028 Uiso 1 1 calc R . .
C31 C -0.0269(3) 0.35436(12) 0.45267(9) 0.0272(4) Uani 1 1 d . . .
H31 H -0.0153 0.4208 0.4521 0.033 Uiso 1 1 calc R . .
C7 C 0.0381(3) 0.67378(11) 0.24811(9) 0.0241(4) Uani 1 1 d . . .
H7 H -0.1000 0.6710 0.2864 0.029 Uiso 1 1 calc R . .
C36 C 0.3062(3) 0.11962(12) 0.52444(9) 0.0257(4) Uani 1 1 d . . .
H36A H 0.2239 0.0931 0.5705 0.031 Uiso 1 1 calc R . .
H36B H 0.4325 0.1529 0.5392 0.031 Uiso 1 1 calc R . .
C14 C 0.2279(3) 0.89666(12) 0.32024(10) 0.0294(4) Uani 1 1 d . . .
C33 C 0.1319(3) 0.19233(11) 0.48635(9) 0.0223(3) Uani 1 1 d . . .
C12 C 0.2371(3) 0.59885(11) 0.27274(9) 0.0236(4) Uani 1 1 d . . .
H12A H 0.3782 0.5998 0.2363 0.028 Uiso 1 1 calc R . .
H12B H 0.1879 0.5344 0.2747 0.028 Uiso 1 1 calc R . .
C8 C 0.1060(3) 0.77510(11) 0.24624(9) 0.0259(4) Uani 1 1 d . . .
H8A H 0.2441 0.7806 0.2093 0.031 Uiso 1 1 calc R . .
H8B H -0.0271 0.8227 0.2311 0.031 Uiso 1 1 calc R . .
C13 C -0.0412(3) 0.65356(12) 0.17469(10) 0.0269(4) Uani 1 1 d . . .
C9 C 0.1661(3) 0.79587(11) 0.32339(9) 0.0256(4) Uani 1 1 d . . .
H9 H 0.0216 0.7929 0.3591 0.031 Uiso 1 1 calc R . .
C32 C 0.1425(3) 0.28987(12) 0.48522(9) 0.0264(4) Uani 1 1 d . . .
H32 H 0.2661 0.3123 0.5068 0.032 Uiso 1 1 calc R . .
H6 H 0.581(5) 0.4108(18) 0.3930(14) 0.073(8) Uiso 1 1 d . . .
H2 H -0.264(5) 0.7033(19) 0.1122(15) 0.072(8) Uiso 1 1 d . . .
H4 H 0.461(5) 0.970(2) 0.2884(16) 0.091(9) Uiso 1 1 d . . .
N22 N 0.4022(3) 0.31895(11) -0.03633(8) 0.0335(4) Uani 1 1 d . . .
N16 N 0.5241(3) 0.08441(11) 0.27094(9) 0.0349(4) Uani 1 1 d . . .
C25 C 0.6517(3) 0.36350(12) 0.07752(9) 0.0284(4) Uani 1 1 d . . .
C18 C 0.3950(3) 0.25305(13) 0.26850(10) 0.0325(4) Uani 1 1 d . . .
H18 H 0.2725 0.3041 0.2802 0.039 Uiso 1 1 calc R . .
C17 C 0.3585(3) 0.15790(14) 0.28526(10) 0.0330(4) Uani 1 1 d . . .
H17 H 0.2082 0.1455 0.3079 0.040 Uiso 1 1 calc R . .
C19 C 0.6129(3) 0.27193(12) 0.23449(9) 0.0270(4) Uani 1 1 d . . .
C26 C 0.7419(3) 0.29037(13) 0.03141(10) 0.0318(4) Uani 1 1 d . . .
H26 H 0.8916 0.2539 0.0379 0.038 Uiso 1 1 calc R . .
C23 C 0.3141(3) 0.38913(13) 0.00845(10) 0.0333(4) Uani 1 1 d . . .
H23 H 0.1638 0.4242 0.0007 0.040 Uiso 1 1 calc R . .
C28 C 0.7884(4) 0.38855(13) 0.13812(10) 0.0347(4) Uani 1 1 d . . .
H28A H 0.8138 0.4564 0.1298 0.042 Uiso 1 1 calc R . .
H28B H 0.9453 0.3486 0.1351 0.042 Uiso 1 1 calc R . .
C20 C 0.7813(3) 0.19375(14) 0.21998(10) 0.0349(4) Uani 1 1 d . . .
H20 H 0.9329 0.2031 0.1966 0.042 Uiso 1 1 calc R . .
C27 C 0.6127(3) 0.27073(14) -0.02424(10) 0.0364(4) Uani 1 1 d . . .
H27 H 0.6774 0.2203 -0.0554 0.044 Uiso 1 1 calc R . .
C24 C 0.4305(3) 0.41317(12) 0.06531(10) 0.0321(4) Uani 1 1 d . . .
H24 H 0.3604 0.4634 0.0960 0.039 Uiso 1 1 calc R . .
C29 C 0.6625(4) 0.37339(13) 0.21587(10) 0.0364(4) Uani 1 1 d . . .
H29A H 0.7610 0.3908 0.2529 0.044 Uiso 1 1 calc R . .
H29B H 0.5111 0.4171 0.2199 0.044 Uiso 1 1 calc R . .
C21 C 0.7318(4) 0.10265(14) 0.23895(11) 0.0385(5) Uani 1 1 d . . .
H21 H 0.8520 0.0503 0.2287 0.046 Uiso 1 1 calc R . .
C41 C -0.247(3) -0.0599(12) -0.0413(6) 0.150(8) Uani 0.50 1 d PD A -1
H41A H -0.3689 -0.0918 -0.0548 0.180 Uiso 0.50 1 calc PR A -1
C39 C 0.011(3) -0.0340(10) 0.0522(5) 0.052(3) Uani 0.50 1 d PD A -1
H39A H 0.0684 -0.0492 0.0995 0.062 Uiso 0.50 1 calc PR A -1
C42 C -0.1472(8) 0.0093(4) -0.0921(3) 0.0488(11) Uani 0.50 1 d PD A -1
H42A H -0.1985 0.0240 -0.1403 0.059 Uiso 0.50 1 calc PR A -1
C40 C -0.1633(10) -0.0797(4) 0.0280(4) 0.0551(14) Uani 0.50 1 d PD A -1
H40A H -0.2283 -0.1270 0.0606 0.066 Uiso 0.50 1 calc PR A -1
O44 O 0.2488(12) 0.0852(6) 0.0259(3) 0.0635(17) Uani 0.50 1 d PD A -1
C43 C 0.027(3) 0.0538(12) -0.0678(7) 0.060(3) Uani 0.50 1 d PD A -1
H43A H 0.1020 0.0982 -0.1007 0.072 Uiso 0.50 1 calc PR A -1
C38 C 0.0940(8) 0.0351(4) 0.0022(3) 0.0519(12) Uani 0.50 1 d PD A -1
C45 C 0.3504(11) 0.0670(5) 0.0954(3) 0.086(2) Uani 0.50 1 d PD A -1
H45A H 0.4586 0.1135 0.0994 0.129 Uiso 0.50 1 calc PR A -1
H45B H 0.4376 0.0021 0.0977 0.129 Uiso 0.50 1 calc PR A -1
H45C H 0.2245 0.0732 0.1364 0.129 Uiso 0.50 1 calc PR A -1
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
_geom_angle_publ_flag
C15 O6 H6 109.5(15) . . ?
C14 O4 H4 106.4(18) . . ?
C13 O2 H2 110.1(17) . . ?
C31 N30 C35 117.12(14) . . ?
O5 C15 O6 123.17(15) . . ?
O5 C15 C11 124.17(15) . . ?
O6 C15 C11 112.65(13) . . ?
C11 C10 C9 111.48(13) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C35 C34 C33 119.71(15) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N30 C35 C34 123.32(15) . . ?
N30 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C15 C11 C10 110.90(13) . . ?
C15 C11 C12 111.00(13) . . ?
C10 C11 C12 111.32(13) . . ?
C15 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C36 C37 C37 111.18(16) . 2_656 ?
C36 C37 H37A 109.4 . . ?
C37 C37 H37A 109.4 2_656 . ?
C36 C37 H37B 109.4 . . ?
C37 C37 H37B 109.4 2_656 . ?
H37A C37 H37B 108.0 . . ?
N30 C31 C32 123.03(15) . . ?
N30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C13 C7 C12 112.51(13) . . ?
C13 C7 C8 111.44(13) . . ?
C12 C7 C8 111.12(13) . . ?
C13 C7 H7 107.2 . . ?
C12 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C33 C36 C37 114.86(13) . . ?
C33 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C33 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
O3 C14 O4 123.17(16) . . ?
O3 C14 C9 123.14(17) . . ?
O4 C14 C9 113.67(15) . . ?
C32 C33 C34 116.84(14) . . ?
C32 C33 C36 121.76(14) . . ?
C34 C33 C36 121.37(14) . . ?
C7 C12 C11 110.09(13) . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C9 C8 C7 109.90(13) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O1 C13 O2 123.60(16) . . ?
O1 C13 C7 124.52(15) . . ?
O2 C13 C7 111.88(14) . . ?
C14 C9 C10 112.86(14) . . ?
C14 C9 C8 108.74(13) . . ?
C10 C9 C8 110.98(13) . . ?
C14 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C8 C9 H9 108.0 . . ?
C31 C32 C33 119.94(15) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C27 N22 C23 117.34(16) . . ?
C21 N16 C17 117.97(16) . . ?
C26 C25 C24 117.19(16) . . ?
C26 C25 C28 121.29(16) . . ?
C24 C25 C28 121.51(16) . . ?
C19 C18 C17 119.05(16) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N16 C17 C18 122.83(17) . . ?
N16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C20 C19 C18 116.68(16) . . ?
C20 C19 C29 122.10(17) . . ?
C18 C19 C29 121.21(16) . . ?
C27 C26 C25 119.47(17) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N22 C23 C24 123.16(17) . . ?
N22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C28 C29 112.81(15) . . ?
C25 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C21 C20 C19 120.59(18) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N22 C27 C26 123.26(17) . . ?
N22 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C23 C24 C25 119.56(17) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C19 C29 C28 113.66(15) . . ?
C19 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C19 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N16 C21 C20 122.87(18) . . ?
N16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C40 C41 C42 119.3(12) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C38 C39 C40 115.0(7) . . ?
C38 C39 H39A 122.5 . . ?
C40 C39 H39A 122.5 . . ?
C43 C42 C41 116.9(8) . . ?
C43 C42 H42A 121.6 . . ?
C41 C42 H42A 121.6 . . ?
C41 C40 C39 123.4(11) . . ?
C41 C40 H40A 118.3 . . ?
C39 C40 H40A 118.3 . . ?
C38 O44 C45 125.4(6) . . ?
C38 C43 C42 121.4(8) . . ?
C38 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
O44 C38 C43 119.7(6) . . ?
O44 C38 C39 116.4(6) . . ?
C43 C38 C39 123.9(6) . . ?
O44 C45 H45A 109.5 . . ?
O44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
O6 C15 1.321(2) . ?
O6 H6 1.00(3) . ?
O1 C13 1.209(2) . ?
O3 C14 1.208(2) . ?
O4 C14 1.314(2) . ?
O4 H4 0.96(3) . ?
O5 C15 1.211(2) . ?
O2 C13 1.318(2) . ?
O2 H2 0.89(3) . ?
N30 C31 1.338(2) . ?
N30 C35 1.340(2) . ?
C15 C11 1.515(2) . ?
C10 C11 1.526(2) . ?
C10 C9 1.528(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C34 C35 1.378(2) . ?
C34 C33 1.393(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C11 C12 1.533(2) . ?
C11 H11 1.0000 . ?
C37 C36 1.525(2) . ?
C37 C37 1.526(3) 2_656 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C31 C32 1.383(2) . ?
C31 H31 0.9500 . ?
C7 C13 1.511(2) . ?
C7 C12 1.521(2) . ?
C7 C8 1.536(2) . ?
C7 H7 1.0000 . ?
C36 C33 1.510(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C14 C9 1.514(2) . ?
C33 C32 1.388(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 C9 1.534(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C32 H32 0.9500 . ?
N22 C27 1.331(2) . ?
N22 C23 1.335(2) . ?
N16 C21 1.322(3) . ?
N16 C17 1.323(2) . ?
C25 C26 1.383(2) . ?
C25 C24 1.391(3) . ?
C25 C28 1.508(2) . ?
C18 C19 1.388(3) . ?
C18 C17 1.398(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.379(3) . ?
C19 C29 1.510(2) . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C21 H21 0.9500 . ?
C41 C40 1.386(2) . ?
C41 C42 1.432(15) . ?
C41 H41A 0.9500 . ?
C39 C38 1.385(2) . ?
C39 C40 1.392(10) . ?
C39 H39A 0.9500 . ?
C42 C43 1.384(2) . ?
C42 H42A 0.9500 . ?
C40 H40A 0.9500 . ?
O44 C38 1.338(2) . ?
O44 C45 1.435(2) . ?
C43 C38 1.359(11) . ?
C43 H43A 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
