#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503098.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_4503098
loop_
_publ_author_name
'Prasad, T. K.'
'Rajasekharan, M. V.'
_publ_section_title
;
 Solvent Dependent Crystallization of Isomeric Chain Coordination Polymers
 in the Ce-Zn/Cd-dipic System
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1346
_journal_paper_doi               10.1021/cg070349z
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C21 H17 Ce N3 O16 Zn, 8(H2 O)'
_chemical_formula_sum            'C21 H33 Ce N3 O24 Zn'
_chemical_formula_weight         916.99
_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                95.145(2)
_cell_angle_beta                 90.464(2)
_cell_angle_gamma                111.482(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2464(12)
_cell_length_b                   12.5259(14)
_cell_length_c                   13.6442(16)
_cell_measurement_reflns_used    8290
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.42
_cell_volume                     1621.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows - Farrugia, L. J. (1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.535
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0344
_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)+(0.0470P)²+3.4880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                7452
_reflns_number_total             7562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070349z-file003.cif
_cod_data_source_block           1
_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 2.4.1 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      P-1
_cod_database_code               4503098
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
Ce Ce 0.042041(14) 0.820052(11) 0.231546(10) 0.00942(6) Uani 1 1 d .
Zn1 Zn 0.5000 1.0000 0.5000 0.01094(10) Uani 1 2 d S
Zn2 Zn 0.5000 1.0000 0.0000 0.01186(10) Uani 1 2 d S
C11 C 0.2667(3) 1.0999(2) 0.2735(2) 0.0108(5) Uani 1 1 d .
C12 C 0.3340(3) 1.2165(2) 0.2626(2) 0.0143(5) Uani 1 1 d .
H12 H 0.4167 1.2606 0.2986 0.017 Uiso 1 1 calc R
C13 C 0.2735(3) 1.2649(2) 0.1960(2) 0.0178(6) Uani 1 1 d .
H13 H 0.3160 1.3425 0.1864 0.021 Uiso 1 1 calc R
C14 C 0.1496(3) 1.1968(2) 0.1441(2) 0.0156(5) Uani 1 1 d .
H14 H 0.1082 1.2278 0.0992 0.019 Uiso 1 1 calc R
C15 C 0.0887(3) 1.0815(2) 0.1605(2) 0.0113(5) Uani 1 1 d .
C16 C -0.0463(3) 0.9979(2) 0.1099(2) 0.0120(5) Uani 1 1 d .
C17 C 0.3191(3) 1.0333(2) 0.3405(2) 0.0110(5) Uani 1 1 d .
C21 C -0.0469(3) 0.8008(2) 0.4687(2) 0.0139(5) Uani 1 1 d .
C22 C -0.0516(3) 0.7767(3) 0.5662(2) 0.0172(5) Uani 1 1 d .
H22 H -0.0927 0.8120 0.6127 0.021 Uiso 1 1 calc R
C23 C 0.0063(3) 0.6991(3) 0.5927(2) 0.0179(6) Uani 1 1 d .
H23 H 0.0041 0.6809 0.6574 0.021 Uiso 1 1 calc R
C24 C 0.0679(3) 0.6485(2) 0.5217(2) 0.0174(5) Uani 1 1 d .
H24 H 0.1078 0.5962 0.5380 0.021 Uiso 1 1 calc R
C25 C 0.0687(3) 0.6776(2) 0.4258(2) 0.0152(5) Uani 1 1 d .
C26 C 0.1353(3) 0.6327(2) 0.3413(2) 0.0161(5) Uani 1 1 d .
C27 C -0.1079(3) 0.8823(2) 0.4292(2) 0.0143(5) Uani 1 1 d .
C31 C 0.0951(3) 0.7162(2) 0.0017(2) 0.0124(5) Uani 1 1 d .
C32 C 0.0717(3) 0.6534(2) -0.0904(2) 0.0154(5) Uani 1 1 d .
H32 H 0.1402 0.6708 -0.1370 0.018 Uiso 1 1 calc R
C33 C -0.0571(3) 0.5639(2) -0.1106(2) 0.0175(5) Uani 1 1 d .
H33 H -0.0767 0.5210 -0.1719 0.021 Uiso 1 1 calc R
C34 C -0.1569(3) 0.5387(2) -0.0386(2) 0.0165(5) Uani 1 1 d .
H34 H -0.2434 0.4787 -0.0507 0.020 Uiso 1 1 calc R
C35 C -0.1239(3) 0.6054(2) 0.0517(2) 0.0138(5) Uani 1 1 d .
C36 C -0.2185(3) 0.5870(2) 0.1378(2) 0.0158(5) Uani 1 1 d .
C37 C 0.2279(3) 0.8156(2) 0.0339(2) 0.0115(5) Uani 1 1 d .
N13 N 0.1475(2) 1.03461(19) 0.22329(16) 0.0097(4) Uani 1 1 d .
N21 N 0.0118(2) 0.7522(2) 0.40031(17) 0.0121(4) Uani 1 1 d .
N31 N -0.0006(2) 0.69272(19) 0.07080(18) 0.0121(4) Uani 1 1 d .
O11 O 0.2500(2) 0.92416(16) 0.32983(14) 0.0122(4) Uani 1 1 d .
O12 O 0.4216(2) 1.08467(17) 0.39787(15) 0.0134(4) Uani 1 1 d .
O13 O -0.0763(2) 0.89243(17) 0.12748(15) 0.0136(4) Uani 1 1 d .
O14 O -0.1164(2) 1.03271(18) 0.05702(16) 0.0149(4) Uani 1 1 d .
O21 O -0.0891(2) 0.89572(18) 0.33732(15) 0.0151(4) Uani 1 1 d .
O22 O -0.1693(2) 0.9294(2) 0.48445(17) 0.0217(5) Uani 1 1 d .
O23 O 0.1366(2) 0.68002(17) 0.26126(16) 0.0168(4) Uani 1 1 d .
O24 O 0.1817(3) 0.5566(2) 0.35138(18) 0.0266(5) Uani 1 1 d .
O31 O 0.2298(2) 0.86202(17) 0.12219(15) 0.0132(4) Uani 1 1 d .
O32 O 0.3252(2) 0.84557(17) -0.02330(15) 0.0138(4) Uani 1 1 d .
O33 O -0.1733(2) 0.66294(18) 0.21183(16) 0.0167(4) Uani 1 1 d .
O34 O -0.3281(2) 0.50103(19) 0.13491(18) 0.0240(5) Uani 1 1 d .
O41 O 0.4501(2) 0.84818(17) 0.40259(16) 0.0155(4) Uani 1 1 d .
H41A H 0.5020 0.8698 0.3580 0.020 Uiso 1 1 d R
H41B H 0.3781 0.8471 0.3780 0.020 Uiso 1 1 d R
O42 O 0.6933(2) 1.07122(18) 0.44391(16) 0.0158(4) Uani 1 1 d .
H42A H 0.7374 1.0305 0.4435 0.021 Uiso 1 1 d R
H42B H 0.6983 1.1002 0.3934 0.021 Uiso 1 1 d R
O43 O 0.3740(2) 1.09291(17) 0.02605(16) 0.0154(4) Uani 1 1 d .
H43A H 0.2964 1.0631 -0.0007 0.020 Uiso 1 1 d R
H43B H 0.4046 1.1602 0.0149 0.020 Uiso 1 1 d R
O44 O 0.5095(2) 0.98766(19) 0.15587(16) 0.0174(4) Uani 1 1 d .
H44A H 0.5363 0.9341 0.1498 0.023 Uiso 1 1 d R
H44B H 0.4247 0.9486 0.1587 0.023 Uiso 1 1 d R
O1W O 0.7201(2) 0.1753(2) 0.27586(17) 0.0234(5) Uani 1 1 d .
H1A H 0.7120 0.2378 0.2837 0.030 Uiso 1 1 d R
H1B H 0.6698 0.1241 0.2318 0.030 Uiso 1 1 d R
O2W O 0.4741(3) 0.3221(2) 0.99982(19) 0.0250(5) Uani 1 1 d .
H2A H 0.5304 0.3718 1.0362 0.033 Uiso 1 1 d R
H2B H 0.5041 0.3245 0.9450 0.033 Uiso 1 1 d R
O3W O 0.6333(3) 0.8600(2) 0.24976(18) 0.0268(5) Uani 1 1 d .
H3A H 0.7204 0.8758 0.2673 0.035 Uiso 1 1 d R
H3B H 0.5729 0.7985 0.2259 0.035 Uiso 1 1 d R
O4W O 0.3174(3) 0.5081(2) 0.5083(2) 0.0291(5) Uani 1 1 d .
H4A H 0.2816 0.5161 0.4568 0.038 Uiso 1 1 d R
H4B H 0.3289 0.4467 0.4986 0.038 Uiso 1 1 d R
O5W O 0.5854(3) 0.6735(2) 0.4898(2) 0.0377(7) Uani 1 1 d .
H5A H 0.5047 0.6301 0.5069 0.049 Uiso 1 1 d R
H5B H 0.6043 0.7431 0.5016 0.049 Uiso 1 1 d R
O6W O 0.7134(4) 0.3930(3) 0.3059(2) 0.0519(9) Uani 1 1 d .
H6A H 0.6837 0.4203 0.3602 0.067 Uiso 1 1 d R
H6B H 0.6926 0.4228 0.2592 0.067 Uiso 1 1 d R
O7W O 0.3928(4) 0.6688(3) 0.1786(3) 0.0542(9) Uani 1 1 d .
H7A H 0.3091 0.6700 0.1994 0.070 Uiso 1 1 d R
H7B H 0.4151 0.6194 0.1970 0.070 Uiso 1 1 d R
O8W O 0.5110(7) 0.5577(7) 0.2891(4) 0.123(3) Uani 1 1 d .
H8A H 0.5608 0.5414 0.2438 0.159 Uiso 1 1 d R
H8B H 0.5341 0.6028 0.3404 0.159 Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
O13 Ce O21 76.00(7) . .
O13 Ce O33 80.70(7) . .
O21 Ce O33 81.57(7) . .
O13 Ce O23 149.59(7) . .
O21 Ce O23 127.88(7) . .
O33 Ce O23 84.57(8) . .
O13 Ce O11 127.57(7) . .
O21 Ce O11 90.85(7) . .
O33 Ce O11 148.10(7) . .
O23 Ce O11 75.78(7) . .
O13 Ce O31 89.45(7) . .
O21 Ce O31 146.09(7) . .
O33 Ce O31 126.69(7) . .
O23 Ce O31 78.27(7) . .
O11 Ce O31 73.85(7) . .
O13 Ce N21 136.78(7) . .
O21 Ce N21 64.14(7) . .
O33 Ce N21 77.72(7) . .
O23 Ce N21 63.85(7) . .
O11 Ce N21 71.14(7) . .
O31 Ce N21 133.22(7) . .
O13 Ce N13 64.65(7) . .
O21 Ce N13 74.99(7) . .
O33 Ce N13 141.75(7) . .
O23 Ce N13 133.65(7) . .
O11 Ce N13 62.92(7) . .
O31 Ce N13 71.10(7) . .
N21 Ce N13 116.56(7) . .
O13 Ce N31 74.23(7) . .
O21 Ce N31 137.14(7) . .
O33 Ce N31 63.80(7) . .
O23 Ce N31 75.40(7) . .
O11 Ce N31 131.86(7) . .
O31 Ce N31 63.09(7) . .
N21 Ce N31 125.82(7) . .
N13 Ce N31 117.31(7) . .
O42 Zn1 O42 180.0 2_676 .
O42 Zn1 O41 87.99(8) 2_676 .
O42 Zn1 O41 92.01(8) . .
O42 Zn1 O41 92.01(8) 2_676 2_676
O42 Zn1 O41 87.99(8) . 2_676
O41 Zn1 O41 180.000(1) . 2_676
O42 Zn1 O12 91.53(8) 2_676 .
O42 Zn1 O12 88.47(8) . .
O41 Zn1 O12 93.05(8) . .
O41 Zn1 O12 86.95(8) 2_676 .
O42 Zn1 O12 88.47(8) 2_676 2_676
O42 Zn1 O12 91.53(8) . 2_676
O41 Zn1 O12 86.95(8) . 2_676
O41 Zn1 O12 93.05(8) 2_676 2_676
O12 Zn1 O12 180.000(1) . 2_676
O43 Zn2 O43 180.00(12) . 2_675
O43 Zn2 O32 91.43(8) . .
O43 Zn2 O32 88.57(8) 2_675 .
O43 Zn2 O32 88.57(8) . 2_675
O43 Zn2 O32 91.43(8) 2_675 2_675
O32 Zn2 O32 180.0 . 2_675
O43 Zn2 O44 88.17(8) . .
O43 Zn2 O44 91.83(8) 2_675 .
O32 Zn2 O44 92.39(8) . .
O32 Zn2 O44 87.61(8) 2_675 .
O43 Zn2 O44 91.83(8) . 2_675
O43 Zn2 O44 88.17(8) 2_675 2_675
O32 Zn2 O44 87.61(8) . 2_675
O32 Zn2 O44 92.39(8) 2_675 2_675
O44 Zn2 O44 180.00(13) . 2_675
N13 C11 C12 122.4(2) . .
N13 C11 C17 112.9(2) . .
C12 C11 C17 124.7(2) . .
C11 C12 C13 117.8(3) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C14 C13 C12 119.7(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 118.7(3) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
N13 C15 C14 121.7(3) . .
N13 C15 C16 114.0(2) . .
C14 C15 C16 124.3(2) . .
O14 C16 O13 125.7(3) . .
O14 C16 C15 120.1(2) . .
O13 C16 C15 114.2(2) . .
O12 C17 O11 126.0(2) . .
O12 C17 C11 120.0(2) . .
O11 C17 C11 114.0(2) . .
N21 C21 C22 122.3(3) . .
N21 C21 C27 113.5(2) . .
C22 C21 C27 124.2(3) . .
C23 C22 C21 118.5(3) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C22 C23 C24 119.4(3) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C25 C24 C23 118.6(3) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N21 C25 C24 121.9(3) . .
N21 C25 C26 113.3(3) . .
C24 C25 C26 124.8(3) . .
O24 C26 O23 124.9(3) . .
O24 C26 C25 120.7(3) . .
O23 C26 C25 114.4(2) . .
O22 C27 O21 125.7(3) . .
O22 C27 C21 119.6(3) . .
O21 C27 C21 114.7(2) . .
N31 C31 C32 122.5(3) . .
N31 C31 C37 113.3(2) . .
C32 C31 C37 124.2(3) . .
C33 C32 C31 118.0(3) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C32 C33 C34 119.6(3) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 118.4(3) . .
C35 C34 H34 120.8 . .
C33 C34 H34 120.8 . .
N31 C35 C34 122.0(3) . .
N31 C35 C36 113.2(2) . .
C34 C35 C36 124.8(3) . .
O34 C36 O33 124.7(3) . .
O34 C36 C35 120.2(3) . .
O33 C36 C35 115.1(2) . .
O32 C37 O31 125.6(3) . .
O32 C37 C31 119.6(2) . .
O31 C37 C31 114.8(2) . .
C15 N13 C11 119.8(2) . .
C15 N13 Ce 118.53(18) . .
C11 N13 Ce 121.44(16) . .
C21 N21 C25 119.4(3) . .
C21 N21 Ce 119.70(18) . .
C25 N21 Ce 120.46(19) . .
C31 N31 C35 119.4(2) . .
C31 N31 Ce 120.67(18) . .
C35 N31 Ce 119.74(18) . .
C17 O11 Ce 128.29(16) . .
C17 O12 Zn1 123.16(18) . .
C16 O13 Ce 128.25(18) . .
C27 O21 Ce 127.19(17) . .
C26 O23 Ce 127.75(18) . .
C37 O31 Ce 127.61(17) . .
C37 O32 Zn2 123.79(18) . .
C36 O33 Ce 127.78(18) . .
Zn1 O41 H41A 102.6 . .
Zn1 O41 H41B 99.0 . .
H41A O41 H41B 99.8 . .
Zn1 O42 H42A 113.1 . .
Zn1 O42 H42B 117.9 . .
H42A O42 H42B 111.8 . .
Zn2 O43 H43A 113.9 . .
Zn2 O43 H43B 117.8 . .
H43A O43 H43B 107.4 . .
Zn2 O44 H44A 93.8 . .
Zn2 O44 H44B 94.8 . .
H44A O44 H44B 96.8 . .
H1A O1W H1B 120.1 . .
H2A O2W H2B 108.8 . .
H3A O3W H3B 129.8 . .
H4A O4W H4B 105.6 . .
H5A O5W H5B 115.6 . .
H6A O6W H6B 107.0 . .
H7A O7W H7B 115.7 . .
H8A O8W H8B 131.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce O13 2.3060(19) .
Ce O21 2.3461(19) .
Ce O33 2.351(2) .
Ce O23 2.3551(19) .
Ce O11 2.3760(19) .
Ce O31 2.3768(19) .
Ce N21 2.508(2) .
Ce N13 2.516(2) .
Ce N31 2.528(2) .
Zn1 O42 2.039(2) 2_676
Zn1 O42 2.039(2) .
Zn1 O41 2.114(2) .
Zn1 O41 2.114(2) 2_676
Zn1 O12 2.1407(19) .
Zn1 O12 2.1407(19) 2_676
Zn2 O43 2.0445(19) .
Zn2 O43 2.0445(19) 2_675
Zn2 O32 2.096(2) .
Zn2 O32 2.096(2) 2_675
Zn2 O44 2.150(2) .
Zn2 O44 2.150(2) 2_675
C11 N13 1.336(3) .
C11 C12 1.390(4) .
C11 C17 1.508(3) .
C12 C13 1.394(4) .
C12 H12 0.9300 .
C13 C14 1.388(4) .
C13 H13 0.9300 .
C14 C15 1.387(4) .
C14 H14 0.9300 .
C15 N13 1.335(3) .
C15 C16 1.510(4) .
C16 O14 1.226(3) .
C16 O13 1.288(3) .
C17 O12 1.238(3) .
C17 O11 1.283(3) .
C21 N21 1.334(4) .
C21 C22 1.388(4) .
C21 C27 1.511(4) .
C22 C23 1.382(4) .
C22 H22 0.9300 .
C23 C24 1.391(4) .
C23 H23 0.9300 .
C24 C25 1.388(4) .
C24 H24 0.9300 .
C25 N21 1.337(3) .
C25 C26 1.513(4) .
C26 O24 1.228(4) .
C26 O23 1.286(4) .
C27 O22 1.229(4) .
C27 O21 1.286(4) .
C31 N31 1.338(4) .
C31 C32 1.391(4) .
C31 C37 1.499(4) .
C32 C33 1.389(4) .
C32 H32 0.9300 .
C33 C34 1.396(4) .
C33 H33 0.9300 .
C34 C35 1.390(4) .
C34 H34 0.9300 .
C35 N31 1.338(4) .
C35 C36 1.508(4) .
C36 O34 1.236(4) .
C36 O33 1.280(4) .
C37 O32 1.239(3) .
C37 O31 1.286(3) .
O41 H41A 0.8101 .
O41 H41B 0.8034 .
O42 H42A 0.7948 .
O42 H42B 0.8008 .
O43 H43A 0.8114 .
O43 H43B 0.8141 .
O44 H44A 0.8107 .
O44 H44B 0.8300 .
O1W H1A 0.8157 .
O1W H1B 0.8495 .
O2W H2A 0.8025 .
O2W H2B 0.8096 .
O3W H3A 0.8671 .
O3W H3B 0.8281 .
O4W H4A 0.8208 .
O4W H4B 0.8196 .
O5W H5A 0.8549 .
O5W H5B 0.8201 .
O6W H6A 0.8902 .
O6W H6B 0.8300 .
O7W H7A 0.9096 .
O7W H7B 0.7932 .
O8W H8A 0.8615 .
O8W H8B 0.8336 .
