#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508776
loop_
_publ_author_name
'Springsteen, Caleb H.'
'Sweeder, Ryan D.'
'LaDuca, Robert L.'
_publ_section_title
;
 Ligand and Anion Effects on the Morphology of Aqueous Substructures
 Entrained within One-Dimensional [CuL4X] Coordination Polymer Matrices (L
 = 2,4‘-Bipyridine, 4-Phenylpyridine; X = SO42-, SiF62-)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2308
_journal_paper_doi               10.1021/cg060229b
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C44 H46 Cu N4 O9 S'
_chemical_formula_weight         870.45
_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                90.636(5)
_cell_angle_beta                 108.398(5)
_cell_angle_gamma                116.762(5)
_cell_formula_units_Z            2
_cell_length_a                   12.796(4)
_cell_length_b                   13.491(4)
_cell_length_c                   14.131(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2032.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9713
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0902
_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)+(0.0853P)²+1.3231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                5748
_reflns_number_total             9713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060229bsup1.cif
_cod_data_source_block           2cu(4-phpyr)4so4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2032.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508776
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
Cu1 Cu 0.0000 1.0000 0.0000 0.0215(2) Uani 1 2 d S
Cu2 Cu 0.5000 1.0000 0.0000 0.0285(3) Uani 1 2 d S
O1 O 0.3194(3) 0.9979(3) 0.2446(3) 0.0344(9) Uani 1 1 d .
O1W O 0.1239(4) 0.7323(4) 0.3145(3) 0.0439(10) Uani 1 1 d D
H1WA H 0.149(5) 0.761(4) 0.267(3) 0.053 Uiso 1 1 d D
H1WB H 0.141(6) 0.777(4) 0.364(3) 0.053 Uiso 1 1 d D
O2 O 0.1780(3) 0.9597(3) 0.0728(2) 0.0210(7) Uani 1 1 d .
O2W O 0.3514(4) 0.8342(3) 0.4862(3) 0.0367(9) Uani 1 1 d D
H2WA H 0.401(4) 0.871(4) 0.456(4) 0.044 Uiso 1 1 d D
H2WB H 0.278(2) 0.798(4) 0.442(3) 0.044 Uiso 1 1 d D
O3 O 0.3634(3) 0.9403(3) 0.1068(3) 0.0258(8) Uani 1 1 d .
O3W O 0.4991(4) 0.9553(3) 0.3767(3) 0.0354(9) Uani 1 1 d D
H3WA H 0.558(3) 1.016(3) 0.417(3) 0.042 Uiso 1 1 d D
H3WB H 0.439(3) 0.965(4) 0.341(3) 0.042 Uiso 1 1 d D
O4 O 0.1916(3) 0.8065(3) 0.1511(3) 0.0308(8) Uani 1 1 d .
O4W O 0.5029(4) 0.7715(3) 0.6536(3) 0.0485(11) Uani 1 1 d D
H4WA H 0.559(4) 0.836(3) 0.687(4) 0.058 Uiso 1 1 d D
H4WB H 0.460(5) 0.771(5) 0.595(2) 0.058 Uiso 1 1 d D
O5W O 0.1148(8) 0.6108(6) 0.0164(4) 0.094(2) Uani 1 1 d D
H5WA H 0.141(8) 0.677(3) 0.053(6) 0.113 Uiso 1 1 d D
H5WB H 0.063(7) 0.574(6) 0.053(6) 0.113 Uiso 1 1 d D
N1 N 0.5456(4) 0.8769(3) 0.0399(3) 0.0244(9) Uani 1 1 d .
N2 N 0.6453(4) 1.1138(3) 0.1240(3) 0.0220(9) Uani 1 1 d .
N3 N -0.0559(3) 0.9551(3) 0.1196(3) 0.0199(9) Uani 1 1 d .
N4 N 0.1039(3) 1.1587(3) 0.0799(3) 0.0188(8) Uani 1 1 d .
C1D C 0.5669(5) 0.7495(4) 0.1517(4) 0.0260(11) Uani 1 1 d .
H1D H 0.5607 0.7231 0.2113 0.031 Uiso 1 1 calc R
C1A C 0.5857(5) 0.8353(4) -0.0187(4) 0.0258(11) Uani 1 1 d .
H1A H 0.5941 0.8649 -0.0766 0.031 Uiso 1 1 calc R
C1C C 0.6071(4) 0.7043(4) 0.0906(4) 0.0229(11) Uani 1 1 d .
C1E C 0.5362(5) 0.8330(4) 0.1244(4) 0.0256(11) Uani 1 1 d .
H1E H 0.5077 0.8607 0.1657 0.031 Uiso 1 1 calc R
C1F C 0.6391(4) 0.6126(4) 0.1168(4) 0.0238(11) Uani 1 1 d .
C1B C 0.6152(5) 0.7495(4) 0.0039(4) 0.0262(11) Uani 1 1 d .
H1B H 0.6410 0.7217 -0.0397 0.031 Uiso 1 1 calc R
C1J C 0.6131(6) 0.4513(5) 0.1985(4) 0.0407(15) Uani 1 1 d .
H1J H 0.5760 0.4016 0.2375 0.049 Uiso 1 1 calc R
C1K C 0.5832(5) 0.5374(5) 0.1742(4) 0.0349(13) Uani 1 1 d .
H1K H 0.5255 0.5446 0.1965 0.042 Uiso 1 1 calc R
C1G C 0.7241(6) 0.5994(5) 0.0854(5) 0.0423(15) Uani 1 1 d .
H1G H 0.7622 0.6488 0.0468 0.051 Uiso 1 1 calc R
C1I C 0.6962(6) 0.4398(5) 0.1654(5) 0.0480(17) Uani 1 1 d .
H1I H 0.7141 0.3810 0.1803 0.058 Uiso 1 1 calc R
C1H C 0.7543(7) 0.5143(6) 0.1102(5) 0.0565(19) Uani 1 1 d .
H1H H 0.8133 0.5075 0.0895 0.068 Uiso 1 1 calc R
C2F C 0.9690(5) 1.3517(4) 0.3750(4) 0.0235(11) Uani 1 1 d .
C2E C 0.6409(4) 1.1250(4) 0.2157(4) 0.0263(11) Uani 1 1 d .
H2E H 0.5661 1.0794 0.2253 0.032 Uiso 1 1 calc R
C2B C 0.8592(5) 1.2602(4) 0.1917(4) 0.0269(11) Uani 1 1 d .
H2B H 0.9322 1.3053 0.1796 0.032 Uiso 1 1 calc R
C2D C 0.7427(4) 1.2016(4) 0.2981(4) 0.0249(11) Uani 1 1 d .
H2D H 0.7340 1.2065 0.3607 0.030 Uiso 1 1 calc R
C2C C 0.8569(4) 1.2710(4) 0.2892(4) 0.0220(11) Uani 1 1 d .
C2A C 0.7535(5) 1.1828(4) 0.1131(4) 0.0288(12) Uani 1 1 d .
H2A H 0.7578 1.1786 0.0489 0.035 Uiso 1 1 calc R
C2G C 1.0700(5) 1.4390(4) 0.3584(4) 0.0286(12) Uani 1 1 d .
H2G H 1.0664 1.4468 0.2922 0.034 Uiso 1 1 calc R
C2K C 0.9784(5) 1.3424(4) 0.4752(4) 0.0272(12) Uani 1 1 d .
H2K H 0.9124 1.2846 0.4883 0.033 Uiso 1 1 calc R
C2J C 1.0835(5) 1.4169(4) 0.5550(4) 0.0298(12) Uani 1 1 d .
H2J H 1.0876 1.4093 0.6212 0.036 Uiso 1 1 calc R
C2I C 1.1835(5) 1.5035(5) 0.5372(4) 0.0346(13) Uani 1 1 d .
H2I H 1.2549 1.5535 0.5911 0.041 Uiso 1 1 calc R
C2H C 1.1756(5) 1.5145(5) 0.4386(4) 0.0340(13) Uani 1 1 d .
H2H H 1.2417 1.5728 0.4259 0.041 Uiso 1 1 calc R
C3C C -0.1188(4) 0.9205(4) 0.2956(3) 0.0189(10) Uani 1 1 d .
C3A C -0.1189(4) 1.0020(4) 0.1451(4) 0.0230(11) Uani 1 1 d .
H3A H -0.1420 1.0469 0.1030 0.028 Uiso 1 1 calc R
C3D C -0.0560(5) 0.8704(4) 0.2669(4) 0.0250(11) Uani 1 1 d .
H3D H -0.0339 0.8235 0.3067 0.030 Uiso 1 1 calc R
C3E C -0.0267(4) 0.8888(4) 0.1818(4) 0.0227(11) Uani 1 1 d .
H3E H 0.0154 0.8540 0.1658 0.027 Uiso 1 1 calc R
C3F C -0.1487(4) 0.9054(4) 0.3888(4) 0.0242(11) Uani 1 1 d .
C3B C -0.1504(4) 0.9869(4) 0.2293(4) 0.0227(11) Uani 1 1 d .
H3B H -0.1939 1.0216 0.2430 0.027 Uiso 1 1 calc R
C3G C -0.1498(5) 0.8162(5) 0.4382(4) 0.0332(13) Uani 1 1 d .
H3G H -0.1348 0.7632 0.4105 0.040 Uiso 1 1 calc R
C3K C -0.1737(5) 0.9816(5) 0.4322(4) 0.0310(12) Uani 1 1 d .
H3K H -0.1729 1.0421 0.4010 0.037 Uiso 1 1 calc R
C3J C -0.1996(5) 0.9698(5) 0.5201(4) 0.0387(14) Uani 1 1 d .
H3J H -0.2178 1.0208 0.5469 0.046 Uiso 1 1 calc R
C3I C -0.1982(5) 0.8807(5) 0.5684(4) 0.0387(15) Uani 1 1 d .
H3I H -0.2145 0.8724 0.6283 0.046 Uiso 1 1 calc R
C3H C -0.1727(5) 0.8054(5) 0.5279(4) 0.0407(15) Uani 1 1 d .
H3H H -0.1707 0.7466 0.5608 0.049 Uiso 1 1 calc R
C4A C 0.0750(4) 1.2423(4) 0.0601(3) 0.0209(10) Uani 1 1 d .
H4A H 0.0044 1.2276 0.0041 0.025 Uiso 1 1 calc R
C4B C 0.1441(4) 1.3480(4) 0.1183(4) 0.0233(11) Uani 1 1 d .
H4B H 0.1197 1.4027 0.1009 0.028 Uiso 1 1 calc R
C4D C 0.2793(5) 1.2876(4) 0.2238(4) 0.0237(11) Uani 1 1 d .
H4D H 0.3492 1.3002 0.2796 0.028 Uiso 1 1 calc R
C4E C 0.2054(4) 1.1832(4) 0.1625(4) 0.0234(11) Uani 1 1 d .
H4E H 0.2266 1.1265 0.1789 0.028 Uiso 1 1 calc R
C4C C 0.2500(4) 1.3748(4) 0.2028(4) 0.0197(10) Uani 1 1 d .
C4F C 0.3292(4) 1.4892(4) 0.2670(4) 0.0226(11) Uani 1 1 d .
C4K C 0.3061(5) 1.5793(4) 0.2388(4) 0.0261(11) Uani 1 1 d .
H4K H 0.2393 1.5668 0.1802 0.031 Uiso 1 1 calc R
C4I C 0.4812(5) 1.7066(5) 0.3827(4) 0.0355(13) Uani 1 1 d .
H4I H 0.5334 1.7792 0.4204 0.043 Uiso 1 1 calc R
C4J C 0.3820(5) 1.6861(4) 0.2976(4) 0.0283(12) Uani 1 1 d .
H4J H 0.3649 1.7446 0.2786 0.034 Uiso 1 1 calc R
C4G C 0.4294(5) 1.5108(4) 0.3549(4) 0.0332(13) Uani 1 1 d .
H4G H 0.4468 1.4529 0.3753 0.040 Uiso 1 1 calc R
C4H C 0.5041(5) 1.6192(5) 0.4128(4) 0.0376(14) Uani 1 1 d .
H4H H 0.5701 1.6328 0.4724 0.045 Uiso 1 1 calc R
S1 S 0.26352(11) 0.92612(10) 0.14334(9) 0.0185(3) Uani 1 1 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'
S S 0.1246 0.1234 '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
N4 Cu1 N4 180.0 . 2_575
N4 Cu1 N3 86.85(15) . .
N4 Cu1 N3 93.15(15) 2_575 .
N4 Cu1 N3 93.15(15) . 2_575
N4 Cu1 N3 86.85(15) 2_575 2_575
N3 Cu1 N3 180.0(2) . 2_575
N4 Cu1 O2 91.19(13) . .
N4 Cu1 O2 88.81(13) 2_575 .
N3 Cu1 O2 90.92(13) . .
N3 Cu1 O2 89.08(13) 2_575 .
N4 Cu1 O2 88.81(13) . 2_575
N4 Cu1 O2 91.19(13) 2_575 2_575
N3 Cu1 O2 89.08(13) . 2_575
N3 Cu1 O2 90.92(13) 2_575 2_575
O2 Cu1 O2 180.0 . 2_575
N1 Cu2 N1 180.000(1) . 2_675
N1 Cu2 N2 91.67(15) . .
N1 Cu2 N2 88.33(15) 2_675 .
N1 Cu2 N2 88.33(15) . 2_675
N1 Cu2 N2 91.67(15) 2_675 2_675
N2 Cu2 N2 180.000(1) . 2_675
N1 Cu2 O3 91.55(14) . 2_675
N1 Cu2 O3 88.45(14) 2_675 2_675
N2 Cu2 O3 91.26(14) . 2_675
N2 Cu2 O3 88.74(14) 2_675 2_675
N1 Cu2 O3 88.45(14) . .
N1 Cu2 O3 91.55(14) 2_675 .
N2 Cu2 O3 88.74(14) . .
N2 Cu2 O3 91.26(14) 2_675 .
O3 Cu2 O3 180.000(1) 2_675 .
H1WB O1W H1WA 117(4) . .
S1 O2 Cu1 159.8(2) . .
H2WB O2W H2WA 108(4) . .
S1 O3 Cu2 159.1(2) . .
H3WB O3W H3WA 111(4) . .
H4WB O4W H4WA 115(5) . .
H5WA O5W H5WB 91(4) . .
C1A N1 C1E 117.5(4) . .
C1A N1 Cu2 119.9(3) . .
C1E N1 Cu2 122.6(3) . .
C2E N2 C2A 116.5(4) . .
C2E N2 Cu2 125.0(3) . .
C2A N2 Cu2 118.5(3) . .
C3A N3 C3E 116.2(4) . .
C3A N3 Cu1 118.0(3) . .
C3E N3 Cu1 125.6(3) . .
C4E N4 C4A 116.4(4) . .
C4E N4 Cu1 119.1(3) . .
C4A N4 Cu1 124.4(3) . .
C1E C1D C1C 120.2(5) . .
N1 C1A C1B 122.1(5) . .
C1B C1C C1D 116.2(4) . .
C1B C1C C1F 122.1(4) . .
C1D C1C C1F 121.7(4) . .
N1 C1E C1D 122.8(5) . .
C1G C1F C1K 118.1(5) . .
C1G C1F C1C 121.5(5) . .
C1K C1F C1C 120.4(4) . .
C1A C1B C1C 121.1(5) . .
C1I C1J C1K 120.0(5) . .
C1F C1K C1J 120.4(5) . .
C1F C1G C1H 121.5(6) . .
C1J C1I C1H 120.7(5) . .
C1I C1H C1G 119.3(6) . .
C2K C2F C2G 117.7(5) . .
C2K C2F C2C 121.4(5) . .
C2G C2F C2C 120.8(4) . .
N2 C2E C2D 123.0(5) . .
C2A C2B C2C 120.3(5) . .
C2C C2D C2E 121.3(5) . .
C2D C2C C2B 115.0(4) . .
C2D C2C C2F 123.4(4) . .
C2B C2C C2F 121.6(4) . .
N2 C2A C2B 123.8(5) . .
C2H C2G C2F 121.1(5) . .
C2J C2K C2F 121.3(5) . .
C2K C2J C2I 120.3(5) . .
C2H C2I C2J 119.3(5) . .
C2I C2H C2G 120.3(5) . .
C3D C3C C3B 114.7(4) . .
C3D C3C C3F 122.9(4) . .
C3B C3C C3F 122.4(4) . .
N3 C3A C3B 123.2(4) . .
C3E C3D C3C 121.3(4) . .
N3 C3E C3D 123.2(4) . .
C3G C3F C3K 117.4(5) . .
C3G C3F C3C 121.4(5) . .
C3K C3F C3C 121.2(4) . .
C3A C3B C3C 121.4(4) . .
C3H C3G C3F 121.0(5) . .
C3J C3K C3F 121.8(5) . .
C3K C3J C3I 119.3(5) . .
C3H C3I C3J 120.0(5) . .
C3I C3H C3G 120.4(5) . .
N4 C4A C4B 123.2(4) . .
C4A C4B C4C 121.0(4) . .
C4E C4D C4C 120.3(4) . .
N4 C4E C4D 123.4(4) . .
C4B C4C C4D 115.7(4) . .
C4B C4C C4F 122.7(4) . .
C4D C4C C4F 121.5(4) . .
C4G C4F C4K 118.2(5) . .
C4G C4F C4C 121.1(4) . .
C4K C4F C4C 120.8(4) . .
C4J C4K C4F 120.5(5) . .
C4J C4I C4H 119.7(5) . .
C4I C4J C4K 120.8(5) . .
C4F C4G C4H 120.1(5) . .
C4I C4H C4G 120.7(5) . .
O3 S1 O2 110.00(19) . .
O3 S1 O4 109.9(2) . .
O2 S1 O4 109.1(2) . .
O3 S1 O1 109.3(2) . .
O2 S1 O1 109.16(19) . .
O4 S1 O1 109.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 2.016(4) .
Cu1 N4 2.016(4) 2_575
Cu1 N3 2.032(4) .
Cu1 N3 2.032(4) 2_575
Cu1 O2 2.488(3) .
Cu1 O2 2.488(3) 2_575
Cu2 N1 2.026(4) .
Cu2 N1 2.026(4) 2_675
Cu2 N2 2.049(4) .
Cu2 N2 2.049(4) 2_675
Cu2 O3 2.531(3) 2_675
Cu2 O3 2.531(3) .
O1 S1 1.481(3) .
O1W H1WB 0.828(19) .
O1W H1WA 0.850(19) .
O2 S1 1.471(3) .
O2W H2WB 0.848(19) .
O2W H2WA 0.854(19) .
O3 S1 1.461(3) .
O3W H3WB 0.845(19) .
O3W H3WA 0.849(19) .
O4 S1 1.481(3) .
O4W H4WB 0.835(19) .
O4W H4WA 0.85(2) .
O5W H5WA 0.89(2) .
O5W H5WB 0.94(2) .
N1 C1A 1.335(6) .
N1 C1E 1.354(6) .
N2 C2E 1.324(6) .
N2 C2A 1.336(6) .
N3 C3A 1.349(6) .
N3 C3E 1.351(6) .
N4 C4E 1.343(6) .
N4 C4A 1.344(6) .
C1D C1E 1.373(6) .
C1D C1C 1.391(7) .
C1A C1B 1.381(7) .
C1C C1B 1.386(7) .
C1C C1F 1.486(6) .
C1F C1G 1.374(7) .
C1F C1K 1.390(7) .
C1J C1I 1.354(8) .
C1J C1K 1.393(7) .
C1G C1H 1.384(8) .
C1I C1H 1.372(9) .
C2F C2K 1.394(7) .
C2F C2G 1.393(7) .
C2F C2C 1.477(7) .
C2E C2D 1.388(7) .
C2B C2A 1.381(7) .
C2B C2C 1.394(7) .
C2D C2C 1.384(7) .
C2G C2H 1.384(7) .
C2K C2J 1.375(7) .
C2J C2I 1.388(8) .
C2I C2H 1.379(7) .
C3C C3D 1.398(6) .
C3C C3B 1.397(6) .
C3C C3F 1.474(7) .
C3A C3B 1.362(7) .
C3D C3E 1.362(7) .
C3F C3G 1.395(7) .
C3F C3K 1.395(7) .
C3G C3H 1.383(7) .
C3K C3J 1.375(7) .
C3J C3I 1.394(8) .
C3I C3H 1.366(8) .
C4A C4B 1.367(6) .
C4B C4C 1.385(6) .
C4D C4E 1.373(7) .
C4D C4C 1.396(6) .
C4C C4F 1.487(6) .
C4F C4G 1.386(7) .
C4F C4K 1.408(6) .
C4K C4J 1.384(7) .
C4I C4J 1.359(7) .
C4I C4H 1.378(8) .
C4G C4H 1.394(7) .
