#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217159.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_7217159
loop_
_publ_author_name
'Yang, Dan'
'Zhou, Hu'
'Yuan, Ai-Hua'
'Li, Yi-Zhi'
_publ_section_title
;
 Sandwich-like octacyanometalate-based cadmium assemblies with the
 4,4′-dipyridyl sulfide ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8344
_journal_paper_doi               10.1039/C4CE00965G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C66 H48 Cd3 N26 O4 S5 W2, 2(C2 H6 O)'
_chemical_formula_sum            'C70 H60 Cd3 N26 O6 S5 W2'
_chemical_formula_weight         2226.64
_chemical_name_systematic
; 
 ? 
;
_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                 104.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.571(5)
_cell_length_b                   11.9361(15)
_cell_length_c                   19.196(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8327.2(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30888
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²+5.2452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                6710
_reflns_number_total             7815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00965g2.cif
_cod_data_source_block           3(yd084)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217156--7217159.cif.
;
_cod_original_cell_volume        8327.4(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7217159
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_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
W1 W 0.628148(4) 0.689153(10) 0.146745(8) 0.02661(6) Uani 1 1 d .
Cd1 Cd 0.5000 0.5000 0.0000 0.03420(10) Uani 1 2 d S
S1 S 0.5000 0.09627(12) 0.2500 0.0489(4) Uani 1 2 d S
O1 O 0.48965(9) 0.6173(3) 0.09012(17) 0.0651(10) Uani 1 1 d D
N1 N 0.56113(9) 0.5537(3) 0.03235(18) 0.0389(8) Uani 1 1 d .
C1 C 0.58524(10) 0.6018(3) 0.06868(19) 0.0299(8) Uani 1 1 d .
H1A H 0.5079(6) 0.644(3) 0.1169(16) 0.045 Uiso 1 1 d D
H1B H 0.4708(6) 0.615(4) 0.1055(18) 0.045 Uiso 1 1 d D
Cd2 Cd 0.669393(7) 0.258373(19) 0.212150(13) 0.02747(7) Uani 1 1 d .
S2 S 0.56794(3) -0.09145(9) 0.37559(6) 0.0459(3) Uani 1 1 d .
O2 O 0.70979(8) 0.1107(2) 0.22327(19) 0.0529(8) Uani 1 1 d D
N2 N 0.63137(9) 0.4217(2) 0.19562(17) 0.0366(7) Uani 1 1 d .
C2 C 0.62970(9) 0.5149(3) 0.17944(19) 0.0283(8) Uani 1 1 d .
H2A H 0.7000(8) 0.0525(17) 0.2061(19) 0.043 Uiso 1 1 d D
H2B H 0.7317(4) 0.107(3) 0.244(2) 0.043 Uiso 1 1 d D
S3 S 0.78069(3) 0.51373(11) 0.02168(6) 0.0560(3) Uani 1 1 d .
O3 O 0.44995(17) 0.5292(7) 0.1657(4) 0.195(4) Uani 1 1 d D
H3C H 0.4508 0.5746 0.1990 0.292 Uiso 1 1 d R
N3 N 0.71581(9) 0.6158(3) 0.20219(19) 0.0451(9) Uani 1 1 d .
C3 C 0.68571(11) 0.6395(3) 0.1808(2) 0.0344(9) Uani 1 1 d .
N4 N 0.65611(11) 0.6851(3) -0.0037(2) 0.0557(10) Uani 1 1 d .
C4 C 0.64633(11) 0.6851(3) 0.0481(2) 0.0383(10) Uani 1 1 d .
N5 N 0.67872(11) 0.9179(3) 0.1621(2) 0.0634(12) Uani 1 1 d .
C5 C 0.66081(11) 0.8396(3) 0.1566(2) 0.0426(10) Uani 1 1 d .
N6 N 0.57473(12) 0.8902(3) 0.0595(3) 0.0788(14) Uani 1 1 d .
C6 C 0.59343(12) 0.8215(3) 0.0904(3) 0.0451(11) Uani 1 1 d .
N7 N 0.65466(13) 0.7389(4) 0.3220(2) 0.0771(14) Uani 1 1 d .
C7 C 0.64501(12) 0.7210(4) 0.2615(2) 0.0478(11) Uani 1 1 d .
N8 N 0.55406(12) 0.6756(3) 0.2088(2) 0.0602(11) Uani 1 1 d .
C8 C 0.58000(12) 0.6826(3) 0.1883(2) 0.0403(10) Uani 1 1 d .
N9 N 0.51092(9) 0.3496(3) 0.07912(17) 0.0389(8) Uani 1 1 d .
C9 C 0.49211(12) 0.2543(3) 0.0613(2) 0.0429(10) Uani 1 1 d .
H9 H 0.4804 0.2410 0.0121 0.051 Uiso 1 1 calc R
N10 N 0.63462(8) -0.1966(2) 0.59812(16) 0.0316(7) Uani 1 1 d .
C10 C 0.48900(12) 0.1739(3) 0.1116(2) 0.0424(10) Uani 1 1 d .
H10 H 0.4753 0.1073 0.0971 0.051 Uiso 1 1 calc R
N11 N 0.63288(9) 0.1483(2) 0.26988(16) 0.0330(7) Uani 1 1 d .
C11 C 0.50620(11) 0.1925(3) 0.1833(2) 0.0372(9) Uani 1 1 d .
N12 N 0.70499(9) 0.6629(2) -0.18054(16) 0.0346(7) Uani 1 1 d .
C12 C 0.52778(12) 0.2877(4) 0.2014(2) 0.0452(10) Uani 1 1 d .
H12 H 0.5414 0.3000 0.2497 0.054 Uiso 1 1 calc R
N13 N 0.70752(9) 0.3466(3) 0.14765(17) 0.0364(7) Uani 1 1 d .
C13 C 0.52907(11) 0.3640(4) 0.1484(2) 0.0430(10) Uani 1 1 d .
H13 H 0.5434 0.4298 0.1613 0.052 Uiso 1 1 calc R
C14 C 0.59854(12) -0.2118(4) 0.5748(2) 0.0442(10) Uani 1 1 d .
H14 H 0.5862 -0.2484 0.6060 0.053 Uiso 1 1 calc R
C15 C 0.57792(11) -0.1779(3) 0.5086(2) 0.0439(10) Uani 1 1 d .
H15 H 0.5520 -0.1888 0.4953 0.053 Uiso 1 1 calc R
C16 C 0.59549(10) -0.1274(3) 0.46122(19) 0.0315(8) Uani 1 1 d .
C17 C 0.63317(11) -0.1151(4) 0.4838(2) 0.0430(10) Uani 1 1 d .
H17 H 0.6465 -0.0834 0.4527 0.052 Uiso 1 1 calc R
C18 C 0.65105(11) -0.1491(3) 0.5514(2) 0.0407(9) Uani 1 1 d .
H18 H 0.6769 -0.1383 0.5664 0.049 Uiso 1 1 calc R
C19 C 0.59509(10) 0.0022(3) 0.3390(2) 0.0346(9) Uani 1 1 d .
C20 C 0.63134(12) 0.1653(3) 0.3382(2) 0.0396(9) Uani 1 1 d .
H20 H 0.6438 0.2285 0.3631 0.047 Uiso 1 1 calc R
C21 C 0.61264(11) 0.0959(3) 0.3740(2) 0.0409(10) Uani 1 1 d .
H21 H 0.6118 0.1123 0.4220 0.049 Uiso 1 1 calc R
C22 C 0.59621(12) -0.0161(3) 0.2684(2) 0.0395(9) Uani 1 1 d .
H22 H 0.5842 -0.0790 0.2424 0.047 Uiso 1 1 calc R
C23 C 0.61522(11) 0.0594(3) 0.2365(2) 0.0388(9) Uani 1 1 d .
H23 H 0.6156 0.0468 0.1878 0.047 Uiso 1 1 calc R
C24 C 0.70304(12) 0.5538(3) -0.1652(2) 0.0412(10) Uani 1 1 d .
H24 H 0.6853 0.5087 -0.1971 0.049 Uiso 1 1 calc R
C25 C 0.72553(12) 0.5043(3) -0.1055(2) 0.0449(10) Uani 1 1 d .
H25 H 0.7235 0.4265 -0.0969 0.054 Uiso 1 1 calc R
C26 C 0.75096(10) 0.5685(4) -0.0584(2) 0.0389(9) Uani 1 1 d .
C27 C 0.75435(12) 0.6801(3) -0.0741(2) 0.0455(11) Uani 1 1 d .
H27 H 0.7726 0.7257 -0.0438 0.055 Uiso 1 1 calc R
C28 C 0.73065(12) 0.7239(3) -0.1351(2) 0.0430(10) Uani 1 1 d .
H28 H 0.7326 0.8012 -0.1452 0.052 Uiso 1 1 calc R
C29 C 0.69242(11) 0.4077(3) 0.0886(2) 0.0365(9) Uani 1 1 d .
H29 H 0.6664 0.4152 0.0746 0.044 Uiso 1 1 calc R
C30 C 0.71278(10) 0.4598(3) 0.0474(2) 0.0362(9) Uani 1 1 d .
H30 H 0.7009 0.5028 0.0065 0.043 Uiso 1 1 calc R
C31 C 0.75035(10) 0.4490(3) 0.0664(2) 0.0369(9) Uani 1 1 d .
C32 C 0.76642(11) 0.3875(4) 0.1281(2) 0.0472(11) Uani 1 1 d .
H32 H 0.7924 0.3788 0.1435 0.057 Uiso 1 1 calc R
C33 C 0.74390(12) 0.3395(4) 0.1663(2) 0.0453(10) Uani 1 1 d .
H33 H 0.7552 0.2989 0.2087 0.054 Uiso 1 1 calc R
C34 C 0.4139(3) 0.4757(8) 0.1407(4) 0.146(3) Uani 1 1 d D
H34A H 0.4027 0.4579 0.1808 0.175 Uiso 1 1 calc R
H34B H 0.4149 0.4073 0.1120 0.175 Uiso 1 1 calc R
C35 C 0.3949(4) 0.5688(9) 0.0959(5) 0.202(6) Uani 1 1 d D
H35A H 0.3730 0.5900 0.1117 0.304 Uiso 1 1 calc R
H35B H 0.3876 0.5452 0.0453 0.304 Uiso 1 1 calc R
H35C H 0.4116 0.6332 0.1008 0.304 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C8 W1 C5 120.69(15) . .
C8 W1 C6 75.80(16) . .
C5 W1 C6 72.07(15) . .
C8 W1 C7 71.73(16) . .
C5 W1 C7 75.62(17) . .
C6 W1 C7 111.41(17) . .
C8 W1 C2 79.71(14) . .
C5 W1 C2 143.18(14) . .
C6 W1 C2 144.68(14) . .
C7 W1 C2 83.96(15) . .
C8 W1 C1 72.05(14) . .
C5 W1 C1 140.12(15) . .
C6 W1 C1 75.91(13) . .
C7 W1 C1 139.59(15) . .
C2 W1 C1 72.53(12) . .
C8 W1 C4 143.27(14) . .
C5 W1 C4 78.27(15) . .
C6 W1 C4 82.12(16) . .
C7 W1 C4 144.65(16) . .
C2 W1 C4 103.88(13) . .
C1 W1 C4 74.33(14) . .
C8 W1 C3 137.90(15) . .
C5 W1 C3 72.58(14) . .
C6 W1 C3 141.13(15) . .
C7 W1 C3 74.35(16) . .
C2 W1 C3 72.56(13) . .
C1 W1 C3 125.75(13) . .
C4 W1 C3 75.37(14) . .
N1 Cd1 N1 180.00 5_665 .
N1 Cd1 N9 87.72(11) 5_665 .
N1 Cd1 N9 92.28(11) . .
N1 Cd1 N9 92.28(11) 5_665 5_665
N1 Cd1 N9 87.72(11) . 5_665
N9 Cd1 N9 180.00 . 5_665
N1 Cd1 O1 91.41(12) 5_665 .
N1 Cd1 O1 88.59(12) . .
N9 Cd1 O1 90.81(13) . .
N9 Cd1 O1 89.19(13) 5_665 .
N1 Cd1 O1 88.59(12) 5_665 5_665
N1 Cd1 O1 91.41(12) . 5_665
N9 Cd1 O1 89.19(13) . 5_665
N9 Cd1 O1 90.81(13) 5_665 5_665
O1 Cd1 O1 180.00 . 5_665
C11 S1 C11 99.6(2) 2_655 .
C1 N1 Cd1 151.5(3) . .
N1 C1 W1 173.9(3) . .
O2 Cd2 N12 90.56(11) . 6_566
O2 Cd2 N10 92.50(10) . 6
N12 Cd2 N10 174.03(10) 6_566 6
O2 Cd2 N13 85.23(12) . .
N12 Cd2 N13 89.73(11) 6_566 .
N10 Cd2 N13 85.41(11) 6 .
O2 Cd2 N11 88.76(11) . .
N12 Cd2 N11 94.59(11) 6_566 .
N10 Cd2 N11 90.60(10) 6 .
N13 Cd2 N11 172.63(11) . .
O2 Cd2 N2 174.53(12) . .
N12 Cd2 N2 88.76(11) 6_566 .
N10 Cd2 N2 87.71(10) 6 .
N13 Cd2 N2 89.34(11) . .
N11 Cd2 N2 96.71(11) . .
C16 S2 C19 105.20(17) . .
C2 N2 Cd2 144.4(3) . .
N2 C2 W1 177.8(3) . .
C31 S3 C26 103.80(18) . .
N3 C3 W1 176.3(4) . .
N4 C4 W1 178.7(4) . .
N5 C5 W1 178.6(4) . .
N6 C6 W1 178.6(4) . .
N7 C7 W1 178.4(4) . .
N8 C8 W1 177.4(4) . .
C9 N9 C13 117.7(3) . .
C9 N9 Cd1 119.8(3) . .
C13 N9 Cd1 120.7(3) . .
N9 C9 C10 122.9(4) . .
C14 N10 C18 116.0(3) . .
C14 N10 Cd2 123.1(2) . 6_556
C18 N10 Cd2 120.8(2) . 6_556
C11 C10 C9 118.8(4) . .
C23 N11 C20 116.9(3) . .
C23 N11 Cd2 119.7(2) . .
C20 N11 Cd2 123.2(2) . .
C10 C11 C12 118.5(4) . .
C10 C11 S1 120.0(3) . .
C12 C11 S1 121.5(3) . .
C28 N12 C24 117.1(3) . .
C28 N12 Cd2 120.6(2) . 6_565
C24 N12 Cd2 122.0(3) . 6_565
C13 C12 C11 119.0(4) . .
C33 N13 C29 116.6(3) . .
C33 N13 Cd2 123.4(3) . .
C29 N13 Cd2 120.0(3) . .
N9 C13 C12 122.9(4) . .
N10 C14 C15 124.1(4) . .
C14 C15 C16 118.9(4) . .
C17 C16 C15 117.4(3) . .
C17 C16 S2 125.6(3) . .
C15 C16 S2 116.9(3) . .
C18 C17 C16 119.1(4) . .
N10 C18 C17 124.4(4) . .
C21 C19 C22 118.3(3) . .
C21 C19 S2 124.7(3) . .
C22 C19 S2 116.8(3) . .
N11 C20 C21 123.4(3) . .
C20 C21 C19 119.0(4) . .
C19 C22 C23 118.5(3) . .
N11 C23 C22 123.9(4) . .
N12 C24 C25 123.0(4) . .
C26 C25 C24 119.2(4) . .
C25 C26 C27 118.9(4) . .
C25 C26 S3 123.0(3) . .
C27 C26 S3 118.1(3) . .
C26 C27 C28 118.5(4) . .
N12 C28 C27 123.3(4) . .
N13 C29 C30 123.4(4) . .
C31 C30 C29 119.2(3) . .
C30 C31 C32 118.0(4) . .
C30 C31 S3 125.2(3) . .
C32 C31 S3 116.7(3) . .
C33 C32 C31 118.7(4) . .
N13 C33 C32 124.1(4) . .
O3 C34 C35 97.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C8 2.156(5) .
W1 C5 2.156(4) .
W1 C6 2.157(4) .
W1 C7 2.166(4) .
W1 C2 2.169(3) .
W1 C1 2.170(4) .
W1 C4 2.170(5) .
W1 C3 2.177(4) .
Cd1 N1 2.313(3) 5_665
Cd1 N1 2.313(3) .
Cd1 N9 2.320(3) .
Cd1 N9 2.320(3) 5_665
Cd1 O1 2.334(3) .
Cd1 O1 2.334(3) 5_665
S1 C11 1.778(4) 2_655
S1 C11 1.778(4) .
N1 C1 1.147(4) .
Cd2 O2 2.301(2) .
Cd2 N12 2.349(3) 6_566
Cd2 N10 2.365(3) 6
Cd2 N13 2.365(3) .
Cd2 N11 2.368(3) .
Cd2 N2 2.390(3) .
S2 C16 1.759(4) .
S2 C19 1.773(4) .
N2 C2 1.152(4) .
S3 C31 1.769(4) .
S3 C26 1.779(4) .
O3 C34 1.464(7) .
N3 C3 1.137(5) .
N4 C4 1.144(6) .
N5 C5 1.141(5) .
N6 C6 1.143(5) .
N7 C7 1.146(5) .
N8 C8 1.142(6) .
N9 C9 1.338(5) .
N9 C13 1.342(5) .
C9 C10 1.387(6) .
N10 C14 1.328(5) .
N10 C18 1.337(5) .
N10 Cd2 2.365(3) 6_556
C10 C11 1.382(5) .
N11 C23 1.327(5) .
N11 C20 1.342(5) .
C11 C12 1.388(5) .
N12 C28 1.340(5) .
N12 C24 1.341(5) .
N12 Cd2 2.349(3) 6_565
C12 C13 1.377(6) .
N13 C33 1.325(5) .
N13 C29 1.346(4) .
C14 C15 1.371(6) .
C15 C16 1.390(5) .
C16 C17 1.379(5) .
C17 C18 1.363(5) .
C19 C21 1.383(5) .
C19 C22 1.384(5) .
C20 C21 1.378(5) .
C22 C23 1.386(5) .
C24 C25 1.373(5) .
C25 C26 1.371(6) .
C26 C27 1.379(5) .
C27 C28 1.381(6) .
C29 C30 1.380(5) .
C30 C31 1.372(5) .
C31 C32 1.395(5) .
C32 C33 1.377(6) .
C34 C35 1.474(8) .
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
O2 H2A N5 0.815(10) 1.895(11) 2.709(4) 177(4) 1_545
O2 H2B N3 0.818(10) 1.986(11) 2.800(4) 173(3) 4_645
O1 H1A N8 0.811(10) 2.170(17) 2.955(5) 163(4) .
O1 H1B O3 0.835(10) 1.86(3) 2.556(8) 140(4) .
O3 H3C N8 0.83 2.19 3.011(8) 170.3 2_655
