#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/16/2221653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221653
loop_
_publ_author_name
'Wang, Quanchang'
'Li, Dacheng'
'Wang, Daqi'
_publ_section_title
;catena-Poly[[[pyridinecopper(II)]-(μ-2-oxidonaphthalene-1-carbaldehyde
 picolinoylhydrazonato)-[pyridinecopper(II)]-μ-sulfato] diethyl ether
 hemisolvate]
;
_journal_coeditor_code           EZ2166
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m520
_journal_paper_doi               10.1107/S1600536809012653
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 (C17 H11 N3 O) (S O4) (C5 H5 N)2], 0.5C4 H10 O'
_chemical_formula_moiety         'C27 H21 Cu2 N5 O6 S1, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H52 Cu4 N10 O13 S2'
_chemical_formula_weight         707.69
_chemical_name_systematic
;catena-Poly[[[pyridinecopper(II)]-(μ-2-oxidonaphthalene-1-carbaldehyde
picolinoylhydrazonato)-[pyridinecopper(II)]-μ-sulfonato]
 diethyl ether
hemisolvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.404(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.484(2)
_cell_length_b                   14.0374(15)
_cell_length_c                   16.8083(17)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.279
_cell_measurement_theta_min      2.255
_cell_volume                     5929.2(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+19.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                3268
_reflns_number_total             5215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ez2166.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221653
_cod_database_fobs_code          2221653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.19607(2) 0.78202(4) 0.14330(4) 0.0327(2) Uani d . 1 . .
Cu Cu2 0.14395(2) 1.00409(4) -0.08707(4) 0.03123(19) Uani d . 1 . .
N N1 0.16100(16) 0.9077(3) 0.0066(2) 0.0299(10) Uani d . 1 . .
N N2 0.20801(16) 0.8671(3) 0.0587(3) 0.0297(10) Uani d . 1 . .
N N3 0.06961(16) 0.9731(3) -0.0874(3) 0.0331(11) Uani d . 1 . .
N N4 0.17578(17) 0.6701(3) 0.2012(3) 0.0347(11) Uani d . 1 . .
N N5 0.16690(18) 1.1384(3) -0.0190(3) 0.0368(11) Uani d . 1 . .
O O1 0.12165(13) 0.8167(3) 0.0856(2) 0.0366(9) Uani d . 1 . .
O O2 0.26870(13) 0.7475(3) 0.1794(2) 0.0374(9) Uani d . 1 . .
O O3 0.12067(13) 1.0678(2) -0.2000(2) 0.0355(9) Uani d . 1 . .
O O4 0.20303(13) 0.9942(2) -0.1402(2) 0.0352(9) Uani d . 1 . .
O O5 0.19783(14) 1.1264(3) -0.2360(2) 0.0406(9) Uani d . 1 . .
O O6 0.15828(16) 0.9758(3) -0.2900(2) 0.0449(10) Uani d . 1 . .
O O7 1.0000 0.6854(6) 0.2500 0.092(3) Uani d S 1 . .
S S1 0.17080(5) 1.04166(9) -0.22080(8) 0.0293(3) Uani d . 1 . .
C C1 0.1195(2) 0.8746(4) 0.0264(3) 0.0307(12) Uani d . 1 . .
C C2 0.0669(2) 0.9078(4) -0.0292(3) 0.0326(12) Uani d . 1 . .
C C3 0.0197(2) 0.8731(4) -0.0246(4) 0.0456(15) Uani d . 1 . .
H H3 0.0191 0.8286 0.0161 0.055 Uiso calc R 1 . .
C C4 -0.0273(2) 0.9056(5) -0.0820(4) 0.0550(17) Uani d . 1 . .
H H4 -0.0600 0.8828 -0.0808 0.066 Uiso calc R 1 . .
C C5 -0.0247(2) 0.9719(5) -0.1405(4) 0.0532(17) Uani d . 1 . .
H H5 -0.0557 0.9948 -0.1794 0.064 Uiso calc R 1 . .
C C6 0.0243(2) 1.0040(4) -0.1408(4) 0.0442(15) Uani d . 1 . .
H H6 0.0257 1.0494 -0.1803 0.053 Uiso calc R 1 . .
C C7 0.2514(2) 0.8798(3) 0.0399(3) 0.0313(12) Uani d . 1 . .
H H7 0.2495 0.9184 -0.0059 0.038 Uiso calc R 1 . .
C C8 0.3020(2) 0.8388(3) 0.0846(3) 0.0297(12) Uani d . 1 . .
C C9 0.3072(2) 0.7729(4) 0.1518(3) 0.0321(12) Uani d . 1 . .
C C10 0.3584(2) 0.7317(4) 0.1922(4) 0.0411(14) Uani d . 1 . .
H H10 0.3616 0.6859 0.2335 0.049 Uiso calc R 1 . .
C C11 0.4018(2) 0.7567(4) 0.1727(4) 0.0439(15) Uani d . 1 . .
H H11 0.4345 0.7299 0.2024 0.053 Uiso calc R 1 . .
C C12 0.3994(2) 0.8238(4) 0.1071(4) 0.0396(14) Uani d . 1 . .
C C13 0.3491(2) 0.8645(4) 0.0621(3) 0.0332(13) Uani d . 1 . .
C C14 0.3484(2) 0.9312(4) -0.0009(4) 0.0464(15) Uani d . 1 . .
H H14 0.3162 0.9585 -0.0319 0.056 Uiso calc R 1 . .
C C15 0.3939(3) 0.9568(5) -0.0177(4) 0.0624(19) Uani d . 1 . .
H H15 0.3920 1.0009 -0.0598 0.075 Uiso calc R 1 . .
C C16 0.4427(3) 0.9177(5) 0.0272(5) 0.067(2) Uani d . 1 . .
H H16 0.4734 0.9358 0.0156 0.080 Uiso calc R 1 . .
C C17 0.4451(2) 0.8525(5) 0.0886(4) 0.0556(18) Uani d . 1 . .
H H17 0.4779 0.8265 0.1188 0.067 Uiso calc R 1 . .
C C18 0.1284(2) 0.6663(4) 0.2132(4) 0.0499(16) Uani d . 1 . .
H H18 0.1068 0.7200 0.2012 0.060 Uiso calc R 1 . .
C C19 0.1099(3) 0.5857(5) 0.2430(4) 0.0609(19) Uani d . 1 . .
H H19 0.0768 0.5859 0.2512 0.073 Uiso calc R 1 . .
C C20 0.1414(3) 0.5058(5) 0.2601(4) 0.0580(18) Uani d . 1 . .
H H20 0.1294 0.4502 0.2785 0.070 Uiso calc R 1 . .
C C21 0.1905(3) 0.5093(4) 0.2498(4) 0.0531(17) Uani d . 1 . .
H H21 0.2129 0.4567 0.2628 0.064 Uiso calc R 1 . .
C C22 0.2066(2) 0.5922(4) 0.2198(3) 0.0404(14) Uani d . 1 . .
H H22 0.2399 0.5938 0.2124 0.048 Uiso calc R 1 . .
C C23 0.1707(2) 1.2197(4) -0.0595(4) 0.0447(15) Uani d . 1 . .
H H23 0.1622 1.2175 -0.1176 0.054 Uiso calc R 1 . .
C C24 0.1862(3) 1.3053(4) -0.0203(4) 0.0517(17) Uani d . 1 . .
H H24 0.1877 1.3598 -0.0510 0.062 Uiso calc R 1 . .
C C25 0.1995(3) 1.3085(5) 0.0656(4) 0.0590(18) Uani d . 1 . .
H H25 0.2109 1.3654 0.0939 0.071 Uiso calc R 1 . .
C C26 0.1959(3) 1.2281(5) 0.1093(4) 0.0578(18) Uani d . 1 . .
H H26 0.2042 1.2295 0.1673 0.069 Uiso calc R 1 . .
C C27 0.1797(2) 1.1443(4) 0.0646(4) 0.0473(16) Uani d . 1 . .
H H27 0.1776 1.0894 0.0943 0.057 Uiso calc R 1 . .
C C28 0.9808(4) 0.7425(7) 0.1773(8) 0.109(4) Uani d . 1 . .
H H28A 1.0083 0.7862 0.1733 0.131 Uiso calc R 1 . .
H H28B 0.9504 0.7795 0.1798 0.131 Uiso calc R 1 . .
C C29 0.9644(4) 0.6756(9) 0.1002(7) 0.136(4) Uani d . 1 . .
H H29A 0.9954 0.6439 0.0952 0.204 Uiso calc R 1 . .
H H29B 0.9481 0.7122 0.0505 0.204 Uiso calc R 1 . .
H H29C 0.9396 0.6291 0.1072 0.204 Uiso calc R 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 N2 . . 90.44(16) no
O2 Cu1 O1 . . 169.76(15) no
N2 Cu1 O1 . . 81.79(16) no
O2 Cu1 N4 . . 92.59(16) no
N2 Cu1 N4 . . 163.41(17) no
O1 Cu1 N4 . . 93.03(16) no
O2 Cu1 O5 . 6_576 96.92(14) no
N2 Cu1 O5 . 6_576 108.92(15) no
O1 Cu1 O5 . 6_576 91.92(14) no
N4 Cu1 O5 . 6_576 86.91(16) no
O3 Cu2 N3 . . 94.91(16) no
O3 Cu2 N1 . . 164.13(16) no
N3 Cu2 N1 . . 80.49(17) no
O3 Cu2 O4 . . 70.46(13) no
N3 Cu2 O4 . . 150.44(16) no
N1 Cu2 O4 . . 106.43(15) no
O3 Cu2 N5 . . 93.57(15) no
N3 Cu2 N5 . . 107.27(17) no
N1 Cu2 N5 . . 102.30(16) no
O4 Cu2 N5 . . 99.37(16) no
C1 N1 N2 . . 110.1(4) ?
C1 N1 Cu2 . . 115.5(3) ?
N2 N1 Cu2 . . 134.3(3) ?
C7 N2 N1 . . 118.2(4) ?
C7 N2 Cu1 . . 128.3(4) ?
N1 N2 Cu1 . . 112.8(3) ?
C6 N3 C2 . . 117.8(5) ?
C6 N3 Cu2 . . 127.3(4) ?
C2 N3 Cu2 . . 114.7(3) ?
C18 N4 C22 . . 117.6(5) ?
C18 N4 Cu1 . . 120.9(4) ?
C22 N4 Cu1 . . 121.0(4) ?
C27 N5 C23 . . 116.2(5) ?
C27 N5 Cu2 . . 122.6(4) ?
C23 N5 Cu2 . . 121.1(3) ?
C1 O1 Cu1 . . 109.5(3) ?
C9 O2 Cu1 . . 130.7(3) ?
S1 O3 Cu2 . . 94.59(17) ?
S1 O4 Cu2 . . 93.93(17) ?
S1 O5 Cu1 . 6_575 135.4(2) ?
C28 O7 C28 2_755 . 110.9(11) ?
O6 S1 O5 . . 112.6(2) ?
O6 S1 O4 . . 111.3(2) ?
O5 S1 O4 . . 110.4(2) ?
O6 S1 O3 . . 110.2(2) ?
O5 S1 O3 . . 111.0(2) ?
O4 S1 O3 . . 100.8(2) ?
O1 C1 N1 . . 125.7(5) ?
O1 C1 C2 . . 119.5(5) ?
N1 C1 C2 . . 114.8(5) ?
N3 C2 C3 . . 122.6(5) ?
N3 C2 C1 . . 114.3(4) ?
C3 C2 C1 . . 123.1(5) ?
C2 C3 C4 . . 118.6(6) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C5 C4 C3 . . 118.9(6) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C4 C5 C6 . . 119.1(6) ?
C4 C5 H5 . . 120.5 ?
C6 C5 H5 . . 120.5 ?
N3 C6 C5 . . 123.0(6) ?
N3 C6 H6 . . 118.5 ?
C5 C6 H6 . . 118.5 ?
N2 C7 C8 . . 124.8(5) ?
N2 C7 H7 . . 117.6 ?
C8 C7 H7 . . 117.6 ?
C9 C8 C7 . . 120.9(5) ?
C9 C8 C13 . . 119.1(5) ?
C7 C8 C13 . . 120.0(5) ?
O2 C9 C10 . . 117.0(5) ?
O2 C9 C8 . . 124.6(5) ?
C10 C9 C8 . . 118.5(5) ?
C11 C10 C9 . . 122.4(5) ?
C11 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
C10 C11 C12 . . 121.8(5) ?
C10 C11 H11 . . 119.1 ?
C12 C11 H11 . . 119.1 ?
C17 C12 C13 . . 119.7(6) ?
C17 C12 C11 . . 121.7(5) ?
C13 C12 C11 . . 118.6(5) ?
C14 C13 C12 . . 117.0(5) ?
C14 C13 C8 . . 123.3(5) ?
C12 C13 C8 . . 119.7(5) ?
C15 C14 C13 . . 121.7(6) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C14 C15 C16 . . 120.9(6) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C17 C16 C15 . . 119.3(6) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C12 . . 121.4(6) ?
C16 C17 H17 . . 119.3 ?
C12 C17 H17 . . 119.3 ?
N4 C18 C19 . . 123.0(5) ?
N4 C18 H18 . . 118.5 ?
C19 C18 H18 . . 118.5 ?
C20 C19 C18 . . 118.8(6) ?
C20 C19 H19 . . 120.6 ?
C18 C19 H19 . . 120.6 ?
C21 C20 C19 . . 118.8(6) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 119.4(6) ?
C20 C21 H21 . . 120.3 ?
C22 C21 H21 . . 120.3 ?
N4 C22 C21 . . 122.3(5) ?
N4 C22 H22 . . 118.8 ?
C21 C22 H22 . . 118.8 ?
N5 C23 C24 . . 123.9(5) ?
N5 C23 H23 . . 118.0 ?
C24 C23 H23 . . 118.0 ?
C23 C24 C25 . . 118.2(6) ?
C23 C24 H24 . . 120.9 ?
C25 C24 H24 . . 120.9 ?
C26 C25 C24 . . 120.0(6) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C27 . . 118.1(6) ?
C25 C26 H26 . . 121.0 ?
C27 C26 H26 . . 121.0 ?
N5 C27 C26 . . 123.6(6) ?
N5 C27 H27 . . 118.2 ?
C26 C27 H27 . . 118.2 ?
O7 C28 C29 . . 107.9(8) ?
O7 C28 H28A . . 110.1 ?
C29 C28 H28A . . 110.1 ?
O7 C28 H28B . . 110.1 ?
C29 C28 H28B . . 110.1 ?
H28A C28 H28B . . 108.4 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.888(3) yes
Cu1 N2 . 1.957(4) yes
Cu1 O1 . 1.964(3) yes
Cu1 N4 . 2.008(4) yes
Cu1 O5 6_576 2.389(3) yes
Cu2 O3 . 2.011(3) yes
Cu2 N3 . 2.015(4) yes
Cu2 N1 . 2.016(4) yes
Cu2 O4 . 2.036(3) yes
Cu2 N5 . 2.189(4) yes
N1 C1 . 1.328(6) ?
N1 N2 . 1.398(5) ?
N2 C7 . 1.296(6) ?
N3 C6 . 1.325(6) ?
N3 C2 . 1.359(6) ?
N4 C18 . 1.333(7) ?
N4 C22 . 1.341(6) ?
N5 C27 . 1.340(7) ?
N5 C23 . 1.349(7) ?
O1 C1 . 1.273(6) ?
O2 C9 . 1.297(6) ?
O3 S1 . 1.520(4) ?
O4 S1 . 1.510(3) ?
O5 S1 . 1.452(4) ?
O5 Cu1 6_575 2.389(3) ?
O6 S1 . 1.440(4) ?
O7 C28 2_755 1.416(10) ?
O7 C28 . 1.416(10) ?
C1 C2 . 1.486(7) ?
C2 C3 . 1.366(7) ?
C3 C4 . 1.391(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.371(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.376(8) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.434(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.433(7) ?
C8 C13 . 1.459(7) ?
C9 C10 . 1.432(7) ?
C10 C11 . 1.339(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.436(8) ?
C11 H11 . 0.9300 ?
C12 C17 . 1.402(8) ?
C12 C13 . 1.426(7) ?
C13 C14 . 1.409(8) ?
C14 C15 . 1.368(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.388(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.365(9) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C19 . 1.387(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.372(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.367(8) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.387(7) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.371(8) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.374(9) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.366(9) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.389(8) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 C29 . 1.547(13) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C26 H26 O2 4 0.93 2.46 3.386(7) 174.2
C5 H5 O3 2_554 0.93 2.43 3.340(7) 165.2
C19 H19 O7 2_655 0.93 2.46 3.266(7) 144.7
