#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318866.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_4318866
loop_
_publ_author_name
'Rong Cao'
'Qian Shi'
'Daofeng Sun'
'Maochun Hong'
'Wenghua Bi'
'Yingjun Zhao'
_publ_section_title
;
 Syntheses and Characterizations of Copper(II) Polymeric Complexes
 Constructed from 1,2,4,5-Benzenetetracarboxylic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6161
_journal_page_last               6168
_journal_paper_doi               10.1021/ic0258577
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C25 H21 Cu2 N2 O16'
_chemical_formula_weight         732.52
_chemical_name_systematic
; 
 ? 
;
_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                102.0020(10)
_cell_angle_beta                 93.833(2)
_cell_angle_gamma                105.4070(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8533(6)
_cell_length_b                   9.8667(8)
_cell_length_c                   17.8567(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.18
_cell_volume                     1293.78(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6796
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.734
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          2.534
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0655P)²+3.4958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3206
_reflns_number_total             4536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258577-2_s2_2.cif
_cod_data_source_block
'[Cu2(btec)4/4{Cu(Hbtec)2/2(4,4'-Hbpy)(H2O)2}2.4H2O]n'
_cod_database_code               4318866
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
Cu1 Cu 0.41666(11) -0.32147(9) 0.33121(5) 0.0297(3) Uani 1 1 d . . .
Cu2 Cu 1.13027(9) -0.06221(7) 0.01022(4) 0.0158(2) Uani 1 1 d . . .
O1 O 0.5873(6) -0.1321(5) 0.3421(3) 0.0312(11) Uani 1 1 d . . .
O2 O 0.8110(7) -0.2305(5) 0.3549(3) 0.0363(12) Uani 1 1 d . . .
O3 O 0.8469(7) 0.0593(5) 0.4946(3) 0.0395(13) Uani 1 1 d . . .
O4 O 1.0814(8) 0.2561(5) 0.5109(3) 0.0478(15) Uani 1 1 d D . .
O5 O 1.2803(7) 0.4775(5) 0.3189(3) 0.0431(14) Uani 1 1 d . . .
O6 O 1.2364(7) 0.3671(5) 0.1945(3) 0.0349(12) Uani 1 1 d . . .
O7 O 0.9124(6) 0.1190(5) 0.1027(2) 0.0259(10) Uani 1 1 d . . .
O8 O 1.1325(6) 0.0171(5) 0.1200(3) 0.0263(10) Uani 1 1 d . . .
O9 O 1.3034(5) -0.2004(4) -0.0013(3) 0.0228(10) Uani 1 1 d . . .
O10 O 1.4027(7) -0.1913(5) 0.1195(3) 0.0334(12) Uani 1 1 d . . .
O11 O 1.7021(5) -0.1217(4) -0.0036(3) 0.0229(10) Uani 1 1 d . . .
O12 O 1.9205(5) -0.2231(4) 0.0146(3) 0.0238(10) Uani 1 1 d . . .
O13 O 0.1908(9) -0.2198(9) 0.3218(5) 0.083(2) Uani 1 1 d . . .
O14 O 0.4438(6) -0.3612(5) 0.2194(3) 0.0322(11) Uani 1 1 d . . .
OW1 O 0.0267(10) -0.2837(8) 0.1740(5) 0.086(2) Uani 1 1 d . . .
OW2 O 0.9724(10) 0.4437(8) 0.1055(5) 0.084(2) Uani 1 1 d . . .
N1 N 0.4231(10) -0.3011(7) 0.4472(4) 0.0496(19) Uani 1 1 d . . .
N2 N 0.3774(8) -0.2580(7) 0.8440(4) 0.0360(15) Uani 1 1 d D . .
C1 C 0.8748(8) 0.0038(7) 0.3290(4) 0.0213(14) Uani 1 1 d . . .
C2 C 0.9681(9) 0.1302(7) 0.3840(4) 0.0259(15) Uani 1 1 d . . .
C3 C 1.0759(10) 0.2439(7) 0.3601(4) 0.0293(16) Uani 1 1 d D . .
C4 C 1.0969(8) 0.2404(7) 0.2836(4) 0.0222(14) Uani 1 1 d . . .
C5 C 1.0087(8) 0.1112(6) 0.2288(4) 0.0197(14) Uani 1 1 d . . .
C6 C 0.8998(9) -0.0038(7) 0.2516(4) 0.0254(15) Uani 1 1 d D . .
C7 C 0.7491(9) -0.1298(7) 0.3457(4) 0.0262(16) Uani 1 1 d . . .
C8 C 0.9552(10) 0.1423(7) 0.4683(4) 0.0329(17) Uani 1 1 d . . .
C9 C 1.2135(9) 0.3710(7) 0.2618(4) 0.0255(15) Uani 1 1 d . . .
C10 C 1.0232(8) 0.0850(6) 0.1440(4) 0.0180(13) Uani 1 1 d . . .
C11 C 1.4494(8) -0.3724(6) 0.0210(3) 0.0166(13) Uani 1 1 d . . .
C12 C 1.6236(8) -0.3652(6) 0.0046(3) 0.0158(13) Uani 1 1 d . . .
C13 C 1.6714(8) -0.4927(6) -0.0163(4) 0.0189(13) Uani 1 1 d D . .
C14 C 1.3844(8) -0.2417(6) 0.0493(4) 0.0191(14) Uani 1 1 d . . .
C15 C 1.7588(8) -0.2262(6) 0.0057(3) 0.0185(13) Uani 1 1 d . . .
C18 C 0.4148(11) -0.2823(8) 0.6068(5) 0.0412(19) Uani 1 1 d . . .
C19 C 0.5099(14) -0.1738(9) 0.5783(5) 0.057(3) Uani 1 1 d D . .
C20 C 0.5109(13) -0.1888(9) 0.5001(5) 0.056(3) Uani 1 1 d D . .
C21 C 0.4039(10) -0.2730(8) 0.6904(4) 0.0322(17) Uani 1 1 d . . .
C22 C 0.3261(12) -0.3966(8) 0.7168(5) 0.045(2) Uani 1 1 d D . .
C23 C 0.3151(13) -0.3862(9) 0.7926(5) 0.051(2) Uani 1 1 d D . .
C24 C 0.4571(10) -0.1390(8) 0.8218(5) 0.0371(18) Uani 1 1 d D . .
C25 C 0.4718(10) -0.1429(8) 0.7455(4) 0.0332(17) Uani 1 1 d D . .
H2 H 0.354(11) -0.256(9) 0.896(2) 0.05(3) Uiso 1 1 d D . .
H4 H 1.092(13) 0.229(10) 0.559(3) 0.08(3) Uiso 1 1 d D . .
H13 H 1.785(4) -0.495(6) -0.031(3) 0.017(16) Uiso 1 1 d D . .
H6 H 0.832(9) -0.089(5) 0.215(4) 0.05(2) Uiso 1 1 d D . .
H22 H 0.280(10) -0.487(5) 0.678(4) 0.06(3) Uiso 1 1 d D . .
H3 H 1.134(11) 0.329(6) 0.400(4) 0.07(3) Uiso 1 1 d D . .
H20 H 0.600(11) -0.118(9) 0.483(6) 0.10(4) Uiso 1 1 d D . .
H25 H 0.531(12) -0.057(6) 0.731(5) 0.09(3) Uiso 1 1 d D . .
H24 H 0.493(11) -0.048(5) 0.859(4) 0.07(3) Uiso 1 1 d D . .
H23 H 0.261(12) -0.476(6) 0.805(6) 0.09(4) Uiso 1 1 d D . .
C17B C 0.249(3) -0.378(2) 0.5507(12) 0.036(5) Uani 0.50 1 d PD . .
C16B C 0.2665(18) -0.3804(13) 0.4756(8) 0.027(3) Uani 0.50 1 d PD . .
C17A C 0.402(2) -0.4243(17) 0.5565(9) 0.041(4) Uani 0.50 1 d PD . .
C16A C 0.412(2) -0.4286(17) 0.4760(10) 0.046(4) Uani 0.50 1 d PD . .
H19 H 0.573(15) -0.074(4) 0.598(7) 0.14(5) Uiso 1 1 d D . .
H16B H 0.166(14) -0.438(15) 0.439(7) 0.06(5) Uiso 0.50 1 d PD . .
H17B H 0.161(12) -0.464(7) 0.556(7) 0.01(3) Uiso 0.50 1 d PD . .
H16A H 0.397(19) -0.515(9) 0.436(6) 0.04(4) Uiso 0.50 1 d PD . .
H17A H 0.311(15) -0.376(16) 0.555(10) 0.00(5) Uiso 0.50 1 d PD . .
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'
Cu Cu 0.3201 1.2651 '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
O5 Cu1 O1 170.6(2) 1_445 . ?
O5 Cu1 O14 89.9(2) 1_445 . ?
O1 Cu1 O14 87.53(19) . . ?
O5 Cu1 N1 87.3(2) 1_445 . ?
O1 Cu1 N1 93.6(2) . . ?
O14 Cu1 N1 169.3(3) . . ?
O5 Cu1 O13 100.0(3) 1_445 . ?
O1 Cu1 O13 89.3(2) . . ?
O14 Cu1 O13 96.5(2) . . ?
N1 Cu1 O13 94.2(3) . . ?
O8 Cu2 O7 167.07(18) . 2_755 ?
O8 Cu2 O11 89.48(19) . 2_855 ?
O7 Cu2 O11 89.12(19) 2_755 2_855 ?
O8 Cu2 O12 88.74(19) . 1_455 ?
O7 Cu2 O12 89.71(19) 2_755 1_455 ?
O11 Cu2 O12 166.86(17) 2_855 1_455 ?
O8 Cu2 O9 108.17(17) . . ?
O7 Cu2 O9 84.72(17) 2_755 . ?
O11 Cu2 O9 100.37(16) 2_855 . ?
O12 Cu2 O9 92.55(16) 1_455 . ?
O8 Cu2 Cu2 85.01(13) . 2_755 ?
O7 Cu2 Cu2 82.08(13) 2_755 2_755 ?
O11 Cu2 Cu2 86.57(12) 2_855 2_755 ?
O12 Cu2 Cu2 80.31(12) 1_455 2_755 ?
O9 Cu2 Cu2 164.99(12) . 2_755 ?
C7 O1 Cu1 115.7(4) . . ?
C8 O4 H4 102(6) . . ?
C9 O5 Cu1 135.0(5) . 1_665 ?
C9 O6 OW2 114.9(5) . . ?
C10 O7 Cu2 125.0(4) . 2_755 ?
C10 O8 Cu2 121.6(4) . . ?
C14 O9 Cu2 130.6(4) . . ?
C15 O11 Cu2 120.4(4) . 2_855 ?
C15 O12 Cu2 127.4(4) . 1_655 ?
Cu1 O13 OW1 112.2(3) . . ?
OW2 OW1 O13 111.9(3) 1_445 . ?
C20 N1 C16A 108.9(9) . . ?
C20 N1 C16B 109.9(8) . . ?
C16A N1 C16B 55.5(9) . . ?
C20 N1 Cu1 126.1(6) . . ?
C16A N1 Cu1 117.6(8) . . ?
C16B N1 Cu1 118.0(6) . . ?
C24 N2 C23 121.0(7) . . ?
C24 N2 H2 122(5) . . ?
C23 N2 H2 117(5) . . ?
C6 C1 C2 118.2(6) . . ?
C6 C1 C7 115.9(5) . . ?
C2 C1 C7 125.9(6) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 C8 119.6(6) . . ?
C1 C2 C8 121.0(6) . . ?
C2 C3 C4 123.1(6) . . ?
C2 C3 H3 117(6) . . ?
C4 C3 H3 120(6) . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 C9 120.0(6) . . ?
C5 C4 C9 122.6(6) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 C10 114.9(5) . . ?
C4 C5 C10 124.9(5) . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 H6 122(5) . . ?
C1 C6 H6 116(5) . . ?
O2 C7 O1 126.4(6) . . ?
O2 C7 C1 118.1(6) . . ?
O1 C7 C1 115.2(6) . . ?
O3 C8 O4 124.3(7) . . ?
O3 C8 C2 124.8(6) . . ?
O4 C8 C2 110.9(6) . . ?
O6 C9 O5 126.2(6) . . ?
O6 C9 C4 120.2(6) . . ?
O5 C9 C4 113.5(6) . . ?
O7 C10 O8 126.1(6) . . ?
O7 C10 C5 116.6(5) . . ?
O8 C10 C5 116.8(5) . . ?
C13 C11 C12 119.2(5) 2_845 . ?
C13 C11 C14 116.3(5) 2_845 . ?
C12 C11 C14 124.3(5) . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 C15 118.1(5) . . ?
C11 C12 C15 122.6(5) . . ?
C12 C13 C11 121.6(6) . 2_845 ?
C12 C13 H13 123(4) . . ?
C11 C13 H13 115(4) 2_845 . ?
O10 C14 O9 125.5(6) . . ?
O10 C14 C11 117.8(5) . . ?
O9 C14 C11 116.5(5) . . ?
O12 C15 O11 125.3(5) . . ?
O12 C15 C12 117.3(5) . . ?
O11 C15 C12 117.4(5) . . ?
C19 C18 C17A 111.3(9) . . ?
C19 C18 C21 124.0(7) . . ?
C17A C18 C21 118.1(9) . . ?
C19 C18 C17B 112.4(10) . . ?
C17A C18 C17B 55.2(12) . . ?
C21 C18 C17B 116.5(9) . . ?
C19 C18 H17A 111(8) . . ?
C17A C18 H17A 40.4(14) . . ?
C21 C18 H17A 124(8) . . ?
C17B C18 H17A 15(3) . . ?
C18 C19 C20 120.9(8) . . ?
C18 C19 H19 137(8) . . ?
C20 C19 H19 102(8) . . ?
N1 C20 C19 125.8(8) . . ?
N1 C20 H20 115(7) . . ?
C19 C20 H20 118(7) . . ?
C25 C21 C22 117.4(7) . . ?
C25 C21 C18 121.8(7) . . ?
C22 C21 C18 120.7(7) . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 123(5) . . ?
C21 C22 H22 117(5) . . ?
N2 C23 C22 121.0(8) . . ?
N2 C23 H23 125(7) . . ?
C22 C23 H23 114(7) . . ?
N2 C24 C25 120.6(7) . . ?
N2 C24 H24 120(6) . . ?
C25 C24 H24 119(6) . . ?
C24 C25 C21 119.9(7) . . ?
C24 C25 H25 120(6) . . ?
C21 C25 H25 120(6) . . ?
C16B C17B C17A 88.8(15) . . ?
C16B C17B C18 113.5(16) . . ?
C17A C17B C18 59.9(11) . . ?
C16B C17B C16A 42.5(10) . . ?
C17A C17B C16A 46.3(10) . . ?
C18 C17B C16A 88.0(12) . . ?
C16B C17B H17B 111(7) . . ?
C17A C17B H17B 99(7) . . ?
C18 C17B H17B 130(7) . . ?
C16A C17B H17B 111(7) . . ?
C16B C17B H17A 88(10) . . ?
C17A C17B H17A 21(10) . . ?
C18 C17B H17A 43(10) . . ?
C16A C17B H17A 50(10) . . ?
H17B C17B H17A 119(10) . . ?
C16A C16B C17B 94.8(15) . . ?
C16A C16B N1 61.6(10) . . ?
C17B C16B N1 125.5(13) . . ?
C16A C16B C17A 48.3(10) . . ?
C17B C16B C17A 46.5(12) . . ?
N1 C16B C17A 94.2(9) . . ?
C16A C16B H16B 117(10) . . ?
C17B C16B H16B 116(10) . . ?
N1 C16B H16B 118(10) . . ?
C17A C16B H16B 132(10) . . ?
C16A C16B H17A 76(3) . . ?
C17B C16B H17A 20(4) . . ?
N1 C16B H17A 109(6) . . ?
C17A C16B H17A 29(2) . . ?
H16B C16B H17A 132(10) . . ?
C17B C17A C16A 89.1(14) . . ?
C17B C17A C18 64.9(12) . . ?
C16A C17A C18 116.3(13) . . ?
C17B C17A C16B 44.7(10) . . ?
C16A C17A C16B 44.4(9) . . ?
C18 C17A C16B 90.0(9) . . ?
C17B C17A H17A 10(10) . . ?
C16A C17A H17A 89(10) . . ?
C18 C17A H17A 56(10) . . ?
C16B C17A H17A 45(10) . . ?
C16B C16A C17A 87.3(14) . . ?
C16B C16A N1 62.9(10) . . ?
C17A C16A N1 120.5(13) . . ?
C16B C16A C17B 42.7(10) . . ?
C17A C16A C17B 44.6(11) . . ?
N1 C16A C17B 92.1(11) . . ?
C16B C16A H16A 112(9) . . ?
C17A C16A H16A 125(9) . . ?
N1 C16A H16A 114(9) . . ?
C17B C16A H16A 130(9) . . ?
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
Cu1 O5 1.946(5) 1_445 ?
Cu1 O1 1.952(4) . ?
Cu1 O14 1.991(5) . ?
Cu1 N1 2.035(6) . ?
Cu1 O13 2.271(7) . ?
Cu2 O8 1.951(4) . ?
Cu2 O7 1.957(4) 2_755 ?
Cu2 O11 1.969(4) 2_855 ?
Cu2 O12 1.980(4) 1_455 ?
Cu2 O9 2.158(4) . ?
Cu2 Cu2 2.6922(14) 2_755 ?
O1 C7 1.262(8) . ?
O2 C7 1.250(8) . ?
O3 C8 1.206(8) . ?
O4 C8 1.332(9) . ?
O4 H4 0.95(2) . ?
O5 C9 1.268(8) . ?
O5 Cu1 1.946(5) 1_665 ?
O6 C9 1.222(8) . ?
O6 OW2 2.878(9) . ?
O7 C10 1.260(7) . ?
O7 Cu2 1.957(4) 2_755 ?
O8 C10 1.267(7) . ?
O9 C14 1.265(7) . ?
O10 C14 1.231(8) . ?
O11 C15 1.263(7) . ?
O11 Cu2 1.969(4) 2_855 ?
O12 C15 1.261(7) . ?
O12 Cu2 1.980(4) 1_655 ?
O13 OW1 2.728(11) . ?
OW1 OW2 2.619(11) 1_445 ?
N1 C20 1.291(10) . ?
N1 C16A 1.439(17) . ?
N1 C16B 1.456(15) . ?
N2 C24 1.328(10) . ?
N2 C23 1.345(10) . ?
N2 H2 0.95(2) . ?
C1 C6 1.399(9) . ?
C1 C2 1.402(9) . ?
C1 C7 1.520(8) . ?
C2 C3 1.378(9) . ?
C2 C8 1.498(9) . ?
C3 C4 1.381(9) . ?
C3 H3 0.96(2) . ?
C4 C5 1.409(8) . ?
C4 C9 1.511(9) . ?
C5 C6 1.381(9) . ?
C5 C10 1.498(8) . ?
C6 H6 0.95(2) . ?
C11 C13 1.396(8) 2_845 ?
C11 C12 1.404(8) . ?
C11 C14 1.515(8) . ?
C12 C13 1.392(8) . ?
C12 C15 1.491(8) . ?
C13 C11 1.396(8) 2_845 ?
C13 H13 0.95(2) . ?
C18 C19 1.347(11) . ?
C18 C17A 1.472(17) . ?
C18 C21 1.487(10) . ?
C18 C17B 1.54(2) . ?
C18 H17A 1.23(17) . ?
C19 C20 1.373(12) . ?
C19 H19 0.96(2) . ?
C20 H20 0.97(2) . ?
C21 C25 1.393(10) . ?
C21 C22 1.402(10) . ?
C22 C23 1.345(11) . ?
C22 H22 0.97(2) . ?
C23 H23 0.96(2) . ?
C24 C25 1.368(10) . ?
C24 H24 0.95(2) . ?
C25 H25 0.95(2) . ?
C17B C16B 1.35(3) . ?
C17B C17A 1.40(3) . ?
C17B C16A 1.99(3) . ?
C17B H17B 0.96(2) . ?
C17B H17A 0.48(9) . ?
C16B C16A 1.35(2) . ?
C16B C17A 1.93(2) . ?
C16B H16B 0.96(2) . ?
C16B H17A 1.42(17) . ?
C17A C16A 1.44(2) . ?
C17A H17A 0.96(2) . ?
C16A H16A 0.97(2) . ?
