#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309085.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_4309085
loop_
_publ_author_name
'Xing-Qiang Lü'
'Ji-Jun Jiang'
'Chun-Long Chen'
'Bei-Sheng Kang'
'Cheng-Yong Su'
_publ_section_title
;
3D Coordination Polymers with Nitrilotriacetic and 4,4'-Bipyridyl Mixed
Ligands: Structural Variation Based on Dinuclear or Tetranuclear Subunits
Assisted by Na-O and/or O-H...O Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4515
_journal_page_last               4521
_journal_paper_doi               10.1021/ic050125a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H30 Cl Cu2 N5 O14'
_chemical_formula_weight         799.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.753(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.285(3)
_cell_length_b                   18.167(5)
_cell_length_c                   16.144(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3169.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18986
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.503
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+2.6217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                5576
_reflns_number_total             6912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050125asi20050125_100559.cif
_cod_data_source_block           lxq2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3169.3(15)
_cod_database_code               4309085
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.05644(3) 0.048591(18) 0.75194(2) 0.03127(10) Uani 1 1 d . . .
Cu2 Cu 0.24316(3) 0.229018(19) 0.812919(19) 0.02767(10) Uani 1 1 d . . .
N1 N 0.0765(2) -0.01219(13) 0.82835(14) 0.0317(5) Uani 1 1 d . . .
N2 N 0.60950(19) -0.17582(13) 1.10778(13) 0.0280(5) Uani 1 1 d . . .
N3 N 0.3307(2) 0.23569(14) 0.72066(14) 0.0315(5) Uani 1 1 d . . .
N4 N 0.6480(2) 0.27085(13) 0.40264(14) 0.0311(5) Uani 1 1 d . . .
N5 N -0.1730(2) 0.12225(13) 0.67450(14) 0.0312(5) Uani 1 1 d . . .
O1 O -0.0729(2) -0.00517(13) 0.64509(14) 0.0545(6) Uani 1 1 d . . .
O2 O -0.1884(3) -0.01216(17) 0.50891(16) 0.0791(10) Uani 1 1 d . . .
O3 O -0.09680(19) 0.09961(12) 0.84609(13) 0.0400(5) Uani 1 1 d . . .
O4 O -0.2318(2) 0.17761(15) 0.87381(16) 0.0583(7) Uani 1 1 d . . .
O5 O 0.08818(17) 0.13001(11) 0.74343(13) 0.0373(5) Uani 1 1 d . . .
O6 O 0.08213(17) 0.25019(11) 0.72265(12) 0.0318(4) Uani 1 1 d . . .
O7 O 0.3070(2) 0.34659(13) 0.86521(17) 0.0471(5) Uani 1 1 d D . .
O8 O -0.3959(8) -0.0858(4) 0.8302(5) 0.220(3) Uani 1 1 d U . .
O9 O -0.3969(5) -0.0343(5) 0.7102(6) 0.253(5) Uani 1 1 d U . .
O10 O -0.2187(5) -0.0484(3) 0.8043(5) 0.193(3) Uani 1 1 d U . .
O11 O -0.3170(6) -0.1499(3) 0.7529(4) 0.165(2) Uani 1 1 d . . .
O12 O -0.3298(3) 0.0225(2) 0.3442(2) 0.0758(9) Uani 1 1 d D . .
O13 O -0.3268(3) 0.31344(19) 0.8838(2) 0.0665(7) Uani 1 1 d D . .
O14 O 0.5325(3) 0.36541(16) 0.98735(19) 0.0581(6) Uani 1 1 d D . .
C1 C 0.1699(3) -0.03386(17) 0.79880(18) 0.0389(7) Uani 1 1 d . . .
H1A H 0.1632 -0.0273 0.7405 0.047 Uiso 1 1 calc R . .
C2 C 0.2759(3) -0.06559(17) 0.85148(19) 0.0385(7) Uani 1 1 d . . .
H2B H 0.3387 -0.0809 0.8286 0.046 Uiso 1 1 calc R . .
C3 C 0.2883(3) -0.07457(16) 0.93913(17) 0.0327(6) Uani 1 1 d . . .
C4 C 0.1906(3) -0.05244(18) 0.96913(19) 0.0412(7) Uani 1 1 d . . .
H4B H 0.1949 -0.0581 1.0272 0.049 Uiso 1 1 calc R . .
C5 C 0.0876(3) -0.02205(18) 0.91226(19) 0.0393(7) Uani 1 1 d . . .
H5A H 0.0224 -0.0077 0.9331 0.047 Uiso 1 1 calc R . .
C6 C 0.5577(3) -0.11700(17) 1.13284(18) 0.0378(6) Uani 1 1 d . . .
H6A H 0.5930 -0.0985 1.1882 0.045 Uiso 1 1 calc R . .
C7 C 0.4545(3) -0.08243(17) 1.08064(18) 0.0393(7) Uani 1 1 d . . .
H7A H 0.4207 -0.0420 1.1010 0.047 Uiso 1 1 calc R . .
C8 C 0.4013(2) -0.10836(15) 0.99746(17) 0.0309(6) Uani 1 1 d . . .
C9 C 0.4568(3) -0.16830(16) 0.97071(17) 0.0350(6) Uani 1 1 d . . .
H9A H 0.4255 -0.1866 0.9149 0.042 Uiso 1 1 calc R . .
C10 C 0.5584(3) -0.20042(16) 1.02718(17) 0.0334(6) Uani 1 1 d . . .
H10A H 0.5934 -0.2412 1.0086 0.040 Uiso 1 1 calc R . .
C11 C 0.2948(3) 0.1974(2) 0.64707(18) 0.0421(7) Uani 1 1 d . . .
H11B H 0.2281 0.1653 0.6388 0.051 Uiso 1 1 calc R . .
C12 C 0.3524(3) 0.2033(2) 0.58277(19) 0.0446(8) Uani 1 1 d . . .
H12A H 0.3242 0.1757 0.5323 0.054 Uiso 1 1 calc R . .
C13 C 0.4526(2) 0.25044(16) 0.59341(16) 0.0304(6) Uani 1 1 d . . .
C14 C 0.4894(3) 0.28963(17) 0.67013(18) 0.0354(6) Uani 1 1 d . . .
H14A H 0.5561 0.3218 0.6804 0.043 Uiso 1 1 calc R . .
C15 C 0.4267(3) 0.28073(18) 0.73133(18) 0.0380(7) Uani 1 1 d . . .
H15A H 0.4529 0.3075 0.7825 0.046 Uiso 1 1 calc R . .
C16 C 0.5722(3) 0.21377(17) 0.40186(18) 0.0346(6) Uani 1 1 d . . .
H16A H 0.5633 0.1780 0.3593 0.041 Uiso 1 1 calc R . .
C17 C 0.5067(3) 0.20595(17) 0.46173(18) 0.0345(6) Uani 1 1 d . . .
H17A H 0.4549 0.1656 0.4588 0.041 Uiso 1 1 calc R . .
C18 C 0.5186(2) 0.25843(16) 0.52624(16) 0.0292(5) Uani 1 1 d . . .
C19 C 0.5944(3) 0.31811(17) 0.52532(18) 0.0359(6) Uani 1 1 d . . .
H19A H 0.6035 0.3551 0.5665 0.043 Uiso 1 1 calc R . .
C20 C 0.6568(3) 0.32266(16) 0.46311(18) 0.0346(6) Uani 1 1 d . . .
H20A H 0.7069 0.3634 0.4634 0.041 Uiso 1 1 calc R . .
C21 C -0.2412(3) 0.07876(18) 0.5974(2) 0.0456(7) Uani 1 1 d . . .
H21A H -0.2647 0.1106 0.5471 0.055 Uiso 1 1 calc R . .
H21B H -0.3162 0.0588 0.6066 0.055 Uiso 1 1 calc R . .
C22 C -0.1611(3) 0.01633(19) 0.5814(2) 0.0494(8) Uani 1 1 d . . .
C23 C -0.2500(3) 0.1513(2) 0.7266(2) 0.0483(8) Uani 1 1 d . . .
H23A H -0.3284 0.1254 0.7114 0.058 Uiso 1 1 calc R . .
H23B H -0.2670 0.2030 0.7129 0.058 Uiso 1 1 calc R . .
C24 C -0.1884(3) 0.14348(16) 0.8233(2) 0.0382(6) Uani 1 1 d . . .
C25 C -0.0967(3) 0.18052(18) 0.6501(2) 0.0407(7) Uani 1 1 d . . .
H25A H -0.1383 0.2275 0.6485 0.049 Uiso 1 1 calc R . .
H25B H -0.0916 0.1704 0.5923 0.049 Uiso 1 1 calc R . .
C26 C 0.0330(2) 0.18688(16) 0.71060(16) 0.0299(6) Uani 1 1 d . . .
Cl1 Cl -0.33036(8) -0.07678(5) 0.77195(6) 0.0559(2) Uani 1 1 d . . .
H7D H 0.262(3) 0.3834(16) 0.856(3) 0.060(12) Uiso 1 1 d D . .
H13C H -0.299(4) 0.2731(15) 0.876(3) 0.074(15) Uiso 1 1 d D . .
H7C H 0.372(3) 0.357(3) 0.905(2) 0.084(16) Uiso 1 1 d D . .
H14C H 0.567(4) 0.341(2) 0.959(3) 0.082(17) Uiso 1 1 d D . .
H12D H -0.316(7) 0.027(4) 0.3984(16) 0.15(3) Uiso 1 1 d D . .
H12C H -0.406(2) 0.023(5) 0.337(5) 0.17(3) Uiso 1 1 d D . .
H14D H 0.563(4) 0.4069(15) 0.994(3) 0.083(16) Uiso 1 1 d D . .
H13D H -0.308(5) 0.342(2) 0.849(3) 0.091(19) Uiso 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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
O3 Cu1 O1 161.74(10) . . ?
O3 Cu1 N1 94.88(9) . . ?
O1 Cu1 N1 97.71(9) . . ?
O3 Cu1 N5 84.89(9) . . ?
O1 Cu1 N5 84.58(9) . . ?
N1 Cu1 N5 171.53(10) . . ?
O3 Cu1 O5 94.15(9) . . ?
O1 Cu1 O5 99.36(10) . . ?
N1 Cu1 O5 88.38(9) . . ?
N5 Cu1 O5 83.19(8) . . ?
O6 Cu2 N3 89.19(8) . . ?
O6 Cu2 N2 162.50(9) . 3_657 ?
N3 Cu2 N2 90.46(9) . 3_657 ?
O6 Cu2 N4 87.92(9) . 4_566 ?
N3 Cu2 N4 175.82(10) . 4_566 ?
N2 Cu2 N4 93.21(9) 3_657 4_566 ?
O6 Cu2 O7 101.97(9) . . ?
N3 Cu2 O7 92.66(9) . . ?
N2 Cu2 O7 95.53(9) 3_657 . ?
N4 Cu2 O7 84.99(9) 4_566 . ?
C1 N1 C5 118.0(2) . . ?
C1 N1 Cu1 118.42(19) . . ?
C5 N1 Cu1 122.60(19) . . ?
C6 N2 C10 117.2(2) . . ?
C6 N2 Cu2 122.75(18) . 3_657 ?
C10 N2 Cu2 119.99(18) . 3_657 ?
C15 N3 C11 117.6(2) . . ?
C15 N3 Cu2 119.77(18) . . ?
C11 N3 Cu2 122.61(19) . . ?
C20 N4 C16 117.6(2) . . ?
C20 N4 Cu2 125.06(18) . 4_665 ?
C16 N4 Cu2 117.37(18) . 4_665 ?
C23 N5 C21 114.9(2) . . ?
C23 N5 C25 112.2(3) . . ?
C21 N5 C25 110.9(2) . . ?
C23 N5 Cu1 105.61(17) . . ?
C21 N5 Cu1 104.58(17) . . ?
C25 N5 Cu1 108.03(16) . . ?
C22 O1 Cu1 114.6(2) . . ?
C24 O3 Cu1 115.28(19) . . ?
C26 O5 Cu1 106.90(17) . . ?
C26 O6 Cu2 101.64(16) . . ?
Cu2 O7 H7D 124(3) . . ?
Cu2 O7 H7C 126(3) . . ?
H7D O7 H7C 109(4) . . ?
H12D O12 H12C 90(7) . . ?
H13C O13 H13D 105(5) . . ?
H14C O14 H14D 109(5) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C8 121.6(2) . . ?
C2 C3 C8 120.7(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4B 120.4 . . ?
C3 C4 H4B 120.4 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C7 123.1(3) . . ?
N2 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C7 C8 C9 117.4(2) . . ?
C7 C8 C3 121.8(3) . . ?
C9 C8 C3 120.7(2) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N2 C10 C9 123.2(2) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N3 C11 C12 122.8(3) . . ?
N3 C11 H11B 118.6 . . ?
C12 C11 H11B 118.6 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 116.8(2) . . ?
C14 C13 C18 121.2(3) . . ?
C12 C13 C18 122.0(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
N3 C15 C14 123.1(3) . . ?
N3 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
N4 C16 C17 122.7(3) . . ?
N4 C16 H16A 118.6 . . ?
C17 C16 H16A 118.6 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 117.1(2) . . ?
C19 C18 C13 121.7(3) . . ?
C17 C18 C13 121.3(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N4 C20 C19 122.7(3) . . ?
N4 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
N5 C21 C22 110.5(2) . . ?
N5 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N5 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O2 C22 O1 124.2(3) . . ?
O2 C22 C21 118.4(3) . . ?
O1 C22 C21 117.3(3) . . ?
N5 C23 C24 112.5(2) . . ?
N5 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N5 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
O4 C24 O3 124.7(3) . . ?
O4 C24 C23 118.7(3) . . ?
O3 C24 C23 116.6(3) . . ?
N5 C25 C26 114.2(2) . . ?
N5 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N5 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O5 C26 O6 123.0(3) . . ?
O5 C26 C25 119.0(3) . . ?
O6 C26 C25 117.9(2) . . ?
O9 Cl1 O10 110.0(4) . . ?
O9 Cl1 O8 106.8(5) . . ?
O10 Cl1 O8 114.8(5) . . ?
O9 Cl1 O11 118.1(6) . . ?
O10 Cl1 O11 108.1(4) . . ?
O8 Cl1 O11 98.9(4) . . ?
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 O3 1.943(2) . ?
Cu1 O1 1.944(2) . ?
Cu1 N1 1.981(2) . ?
Cu1 N5 2.034(2) . ?
Cu1 O5 2.236(2) . ?
Cu2 O6 2.0118(19) . ?
Cu2 N3 2.014(2) . ?
Cu2 N2 2.028(2) 3_657 ?
Cu2 N4 2.036(2) 4_566 ?
Cu2 O7 2.333(3) . ?
N1 C1 1.336(4) . ?
N1 C5 1.336(4) . ?
N2 C6 1.336(4) . ?
N2 C10 1.339(3) . ?
N2 Cu2 2.028(2) 3_657 ?
N3 C15 1.329(4) . ?
N3 C11 1.335(4) . ?
N4 C20 1.339(4) . ?
N4 C16 1.342(4) . ?
N4 Cu2 2.036(2) 4_665 ?
N5 C23 1.470(4) . ?
N5 C21 1.487(4) . ?
N5 C25 1.487(4) . ?
O1 C22 1.269(4) . ?
O2 C22 1.235(4) . ?
O3 C24 1.273(4) . ?
O4 C24 1.232(4) . ?
O5 C26 1.244(3) . ?
O6 C26 1.267(3) . ?
O7 H7D 0.830(19) . ?
O7 H7C 0.85(2) . ?
O8 Cl1 1.364(5) . ?
O9 Cl1 1.313(5) . ?
O10 Cl1 1.322(4) . ?
O11 Cl1 1.381(5) . ?
O12 H12D 0.85(2) . ?
O12 H12C 0.84(2) . ?
O13 H13C 0.821(19) . ?
O13 H13D 0.83(2) . ?
O14 H14C 0.82(2) . ?
O14 H14D 0.82(2) . ?
C1 C2 1.379(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.391(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C8 1.483(4) . ?
C4 C5 1.373(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.377(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.386(4) . ?
C9 C10 1.372(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11B 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(4) . ?
C13 C18 1.489(3) . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(4) . ?
C19 C20 1.385(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.518(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.512(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
