#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332336.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_4332336
loop_
_publ_author_name
'Li, Yan'
'Zheng, Fa-Kun'
'Liu, Xi'
'Zou, Wen-Qiang'
Guo,
'Lu, Can-Zhong'
'Huang, Jin-Shun'
_publ_section_title
;
 Crystal Structures and Magnetic and Luminescent Properties of a Series of
 Homodinuclear Lanthanide Complexes with 4-Cyanobenzoic Ligand
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6308
_journal_page_last               6316
_journal_paper_doi               10.1021/ic0602603
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[La2(4-cba)6(phen)2(H2O)6]'
_chemical_formula_sum            'C72 H52 La2 N10 O18'
_chemical_formula_weight         1623.06
_chemical_name_common            '[La2(4-cba)6(phen)2(H2O)6]'
_chemical_name_systematic        '[La2(4-cba)6(phen)2(H2O)6]'
_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                108.363(8)
_cell_angle_beta                 97.397(7)
_cell_angle_gamma                103.890(7)
_cell_formula_units_Z            1
_cell_length_a                   6.99710(10)
_cell_length_b                   14.33860(10)
_cell_length_c                   18.9494(2)
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0088
_cell_volume                     1707.96(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293.1500
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10854
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0256
_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)+(0.0373P)²+0.6699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                5639
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602603sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        1707.96(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332336
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
La1 La 0.176491(19) 0.170095(10) 0.064102(8) 0.01990(6) Uani 1 1 d .
O1W O 0.5054(3) 0.13509(15) 0.11736(13) 0.0349(5) Uani 1 1 d D
H1WA H 0.494(5) 0.0756(15) 0.1295(18) 0.042 Uiso 1 1 d D
H1WB H 0.642(2) 0.158(2) 0.1156(18) 0.042 Uiso 1 1 d D
O2W O 0.4518(3) 0.21196(15) -0.00891(11) 0.0323(4) Uiso 1 1 d D
H2WA H 0.565(3) 0.2601(18) 0.0281(13) 0.039 Uiso 1 1 d D
H2WB H 0.494(4) 0.1559(15) -0.0377(15) 0.039 Uiso 1 1 d D
O3W O -0.1759(3) 0.01272(14) 0.02505(10) 0.0252(4) Uani 1 1 d D
H3WA H -0.192(4) 0.021(2) 0.0754(8) 0.030 Uiso 1 1 d D
H3WB H -0.250(4) 0.041(2) -0.0035(14) 0.030 Uiso 1 1 d D
O11 O 0.1387(3) 0.10492(15) 0.16996(11) 0.0304(4) Uani 1 1 d .
O12 O -0.1884(3) 0.04246(16) 0.16669(11) 0.0360(5) Uani 1 1 d .
O21 O -0.0849(3) 0.24542(13) 0.11443(11) 0.0306(4) Uani 1 1 d .
O22 O -0.2192(3) 0.36314(15) 0.09266(12) 0.0388(5) Uani 1 1 d .
O31 O -0.0163(3) 0.14601(15) -0.06161(11) 0.0313(4) Uani 1 1 d .
O32 O -0.3480(3) 0.07783(14) -0.07829(10) 0.0282(4) Uani 1 1 d .
N1 N 0.3984(3) 0.33552(17) 0.18947(13) 0.0306(5) Uani 1 1 d .
N2 N 0.2605(3) 0.36455(17) 0.05910(14) 0.0303(5) Uani 1 1 d .
N11 N 0.1964(6) 0.1667(4) 0.58345(19) 0.0960(15) Uani 1 1 d .
N21 N 0.2234(8) 0.6364(3) 0.5136(2) 0.1091(16) Uani 1 1 d .
N31 N -0.3372(5) 0.1379(4) -0.4582(2) 0.0840(12) Uani 1 1 d .
C1 C 0.4642(4) 0.3228(2) 0.25355(17) 0.0376(7) Uani 1 1 d .
H1A H 0.4525 0.2561 0.2520 0.045 Uiso 1 1 calc R
C2 C 0.5502(5) 0.4039(3) 0.32332(19) 0.0502(9) Uani 1 1 d .
H2A H 0.5926 0.3914 0.3671 0.060 Uiso 1 1 calc R
C3 C 0.5704(5) 0.5017(3) 0.3256(2) 0.0572(10) Uani 1 1 d .
H3A H 0.6268 0.5568 0.3715 0.069 Uiso 1 1 calc R
C4 C 0.5072(4) 0.5196(2) 0.2597(2) 0.0442(8) Uani 1 1 d .
C5 C 0.5290(6) 0.6208(3) 0.2572(3) 0.0650(12) Uani 1 1 d .
H5A H 0.5861 0.6779 0.3018 0.078 Uiso 1 1 calc R
C6 C 0.4694(7) 0.6346(3) 0.1926(3) 0.0670(12) Uani 1 1 d .
H6A H 0.4881 0.7012 0.1929 0.080 Uiso 1 1 calc R
C7 C 0.3776(5) 0.5497(2) 0.1230(2) 0.0479(9) Uani 1 1 d .
C8 C 0.3124(6) 0.5606(3) 0.0541(2) 0.0561(10) Uani 1 1 d .
H8A H 0.3275 0.6259 0.0521 0.067 Uiso 1 1 calc R
C9 C 0.2269(5) 0.4762(3) -0.0099(2) 0.0517(9) Uani 1 1 d .
H9A H 0.1860 0.4827 -0.0563 0.062 Uiso 1 1 calc R
C10 C 0.2017(5) 0.3797(2) -0.0048(2) 0.0411(7) Uani 1 1 d .
H10A H 0.1399 0.3222 -0.0488 0.049 Uiso 1 1 calc R
C11 C 0.3508(4) 0.4487(2) 0.12316(18) 0.0333(7) Uani 1 1 d .
C12 C 0.4200(4) 0.4331(2) 0.19192(18) 0.0331(7) Uani 1 1 d .
C101 C 0.0430(4) 0.1045(2) 0.28541(15) 0.0277(6) Uani 1 1 d .
C102 C -0.1068(5) 0.1113(3) 0.32620(17) 0.0422(8) Uani 1 1 d .
H10B H -0.2364 0.1033 0.3012 0.051 Uiso 1 1 calc R
C103 C -0.0667(5) 0.1298(3) 0.40330(19) 0.0547(10) Uani 1 1 d .
H10C H -0.1678 0.1349 0.4304 0.066 Uiso 1 1 calc R
C104 C 0.1262(5) 0.1405(3) 0.43980(17) 0.0499(9) Uani 1 1 d .
C105 C 0.2791(5) 0.1355(3) 0.40052(18) 0.0467(8) Uani 1 1 d .
H10D H 0.4088 0.1439 0.4256 0.056 Uiso 1 1 calc R
C106 C 0.2361(4) 0.1179(2) 0.32332(16) 0.0370(7) Uani 1 1 d .
H10E H 0.3382 0.1149 0.2965 0.044 Uiso 1 1 calc R
C107 C -0.0065(4) 0.0819(2) 0.20093(15) 0.0259(6) Uani 1 1 d .
C108 C 0.1673(6) 0.1556(4) 0.5206(2) 0.0691(12) Uani 1 1 d .
C201 C -0.0422(4) 0.4005(2) 0.21799(16) 0.0299(6) Uani 1 1 d .
C202 C 0.0013(4) 0.3582(2) 0.27223(18) 0.0378(7) Uani 1 1 d .
H20A H -0.0138 0.2881 0.2570 0.045 Uiso 1 1 calc R
C203 C 0.0666(5) 0.4186(3) 0.34826(19) 0.0487(8) Uani 1 1 d .
H20B H 0.0909 0.3891 0.3844 0.058 Uiso 1 1 calc R
C204 C 0.0962(5) 0.5243(3) 0.37079(19) 0.0478(8) Uani 1 1 d .
C205 C 0.0552(5) 0.5674(2) 0.3170(2) 0.0465(8) Uani 1 1 d .
H20C H 0.0750 0.6379 0.3320 0.056 Uiso 1 1 calc R
C206 C -0.0149(4) 0.5060(2) 0.24122(18) 0.0381(7) Uani 1 1 d .
H20D H -0.0441 0.5352 0.2053 0.046 Uiso 1 1 calc R
C207 C -0.1213(4) 0.3324(2) 0.13456(16) 0.0278(6) Uani 1 1 d .
C208 C 0.1674(7) 0.5876(3) 0.4506(2) 0.0708(12) Uani 1 1 d .
C301 C -0.2254(4) 0.1229(2) -0.17800(15) 0.0270(6) Uani 1 1 d .
C302 C -0.0605(4) 0.1530(2) -0.20791(17) 0.0362(7) Uani 1 1 d .
H30A H 0.0694 0.1699 -0.1792 0.043 Uiso 1 1 calc R
C303 C -0.0870(5) 0.1582(3) -0.27991(18) 0.0440(8) Uani 1 1 d .
H30B H 0.0241 0.1787 -0.2997 0.053 Uiso 1 1 calc R
C304 C -0.2820(5) 0.1326(2) -0.32251(17) 0.0387(7) Uani 1 1 d .
C305 C -0.4485(5) 0.1029(2) -0.29269(17) 0.0381(7) Uani 1 1 d .
H30C H -0.5784 0.0868 -0.3211 0.046 Uiso 1 1 calc R
C306 C -0.4197(4) 0.0976(2) -0.22080(16) 0.0317(6) Uani 1 1 d .
H30D H -0.5305 0.0772 -0.2009 0.038 Uiso 1 1 calc R
C307 C -0.1950(4) 0.11495(19) -0.10006(15) 0.0245(6) Uani 1 1 d .
C308 C -0.3135(5) 0.1353(3) -0.3986(2) 0.0531(9) 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'
La La -0.2871 2.4523 '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
O31 La1 O11 139.46(6) . .
O31 La1 O21 84.93(6) . .
O11 La1 O21 79.27(6) . .
O31 La1 O2W 76.35(6) . .
O11 La1 O2W 137.36(6) . .
O21 La1 O2W 137.28(6) . .
O31 La1 O1W 136.86(7) . .
O11 La1 O1W 68.09(6) . .
O21 La1 O1W 138.19(7) . .
O2W La1 O1W 69.27(6) . .
O31 La1 O3W 75.32(6) . 2
O11 La1 O3W 90.02(6) . 2
O21 La1 O3W 134.96(6) . 2
O2W La1 O3W 76.67(6) . 2
O1W La1 O3W 72.10(6) . 2
O31 La1 N1 135.19(7) . .
O11 La1 N1 77.03(7) . .
O21 La1 N1 77.40(6) . .
O2W La1 N1 89.36(6) . .
O1W La1 N1 70.54(7) . .
O3W La1 N1 142.63(6) 2 .
O31 La1 N2 75.68(7) . .
O11 La1 N2 132.34(7) . .
O21 La1 N2 72.77(6) . .
O2W La1 N2 65.56(6) . .
O1W La1 N2 110.92(6) . .
O3W La1 N2 136.60(6) 2 .
N1 La1 N2 59.85(7) . .
O31 La1 O3W 70.29(6) . .
O11 La1 O3W 69.37(6) . .
O21 La1 O3W 72.28(5) . .
O2W La1 O3W 132.56(6) . .
O1W La1 O3W 116.48(6) . .
O3W La1 O3W 63.06(6) 2 .
N1 La1 O3W 137.99(6) . .
N2 La1 O3W 132.60(6) . .
O31 La1 La1 69.67(4) . 2
O11 La1 La1 77.84(4) . 2
O21 La1 La1 102.92(4) . 2
O2W La1 La1 105.81(4) . 2
O1W La1 La1 95.18(4) . 2
O3W La1 La1 32.25(4) 2 2
N1 La1 La1 154.33(5) . 2
N2 La1 La1 145.34(5) . 2
O3W La1 La1 30.80(4) . 2
O31 La1 La1 112.97(4) . 1_655
O11 La1 La1 96.90(4) . 1_655
O21 La1 La1 152.89(4) . 1_655
O2W La1 La1 40.47(4) . 1_655
O1W La1 La1 28.81(5) . 1_655
O3W La1 La1 71.33(4) 2 1_655
N1 La1 La1 75.60(5) . 1_655
N2 La1 La1 91.45(5) . 1_655
O3W La1 La1 131.81(4) . 1_655
La1 La1 La1 102.427(8) 2 1_655
La1 O1W H1WA 118.8(19) . .
La1 O1W H1WB 134(2) . .
H1WA O1W H1WB 105(3) . .
La1 O2W H2WA 106.2(19) . .
La1 O2W H2WB 116.9(18) . .
H2WA O2W H2WB 108(2) . .
La1 O3W La1 116.94(6) 2 .
La1 O3W H3WA 117.8(17) 2 .
La1 O3W H3WA 96.8(17) . .
La1 O3W H3WB 109.2(17) 2 .
La1 O3W H3WB 94.8(17) . .
H3WA O3W H3WB 119(2) . .
C107 O11 La1 133.70(17) . .
C207 O21 La1 139.08(16) . .
C307 O31 La1 140.95(17) . .
C1 N1 C12 117.8(3) . .
C1 N1 La1 120.25(19) . .
C12 N1 La1 121.33(19) . .
C10 N2 C11 117.8(3) . .
C10 N2 La1 121.08(19) . .
C11 N2 La1 120.94(19) . .
N1 C1 C2 123.6(3) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 118.4(3) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C2 C3 C4 120.3(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C3 C4 C12 117.5(3) . .
C3 C4 C5 123.5(3) . .
C12 C4 C5 119.0(3) . .
C6 C5 C4 121.6(3) . .
C6 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C5 C6 C7 121.5(3) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C8 C7 C11 117.9(3) . .
C8 C7 C6 123.4(3) . .
C11 C7 C6 118.7(4) . .
C9 C8 C7 120.0(3) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C10 118.7(4) . .
C8 C9 H9A 120.7 . .
C10 C9 H9A 120.7 . .
N2 C10 C9 123.9(3) . .
N2 C10 H10A 118.0 . .
C9 C10 H10A 118.0 . .
N2 C11 C7 121.6(3) . .
N2 C11 C12 118.2(2) . .
C7 C11 C12 120.2(3) . .
N1 C12 C4 122.4(3) . .
N1 C12 C11 118.7(3) . .
C4 C12 C11 118.9(3) . .
C102 C101 C106 119.1(3) . .
C102 C101 C107 119.8(2) . .
C106 C101 C107 121.2(2) . .
C103 C102 C101 121.0(3) . .
C103 C102 H10B 119.5 . .
C101 C102 H10B 119.5 . .
C102 C103 C104 119.1(3) . .
C102 C103 H10C 120.5 . .
C104 C103 H10C 120.5 . .
C105 C104 C103 121.0(3) . .
C105 C104 C108 119.6(3) . .
C103 C104 C108 119.3(3) . .
C106 C105 C104 118.9(3) . .
C106 C105 H10D 120.5 . .
C104 C105 H10D 120.5 . .
C105 C106 C101 120.9(3) . .
C105 C106 H10E 119.6 . .
C101 C106 H10E 119.6 . .
O12 C107 O11 124.9(2) . .
O12 C107 C101 117.6(2) . .
O11 C107 C101 117.4(2) . .
N11 C108 C104 179.0(5) . .
C202 C201 C206 119.1(3) . .
C202 C201 C207 120.3(3) . .
C206 C201 C207 120.6(3) . .
C203 C202 C201 120.9(3) . .
C203 C202 H20A 119.6 . .
C201 C202 H20A 119.6 . .
C202 C203 C204 119.6(3) . .
C202 C203 H20B 120.2 . .
C204 C203 H20B 120.2 . .
C205 C204 C203 120.0(3) . .
C205 C204 C208 120.7(3) . .
C203 C204 C208 119.3(4) . .
C206 C205 C204 120.1(3) . .
C206 C205 H20C 119.9 . .
C204 C205 H20C 119.9 . .
C205 C206 C201 120.4(3) . .
C205 C206 H20D 119.8 . .
C201 C206 H20D 119.8 . .
O22 C207 O21 125.6(3) . .
O22 C207 C201 118.1(2) . .
O21 C207 C201 116.3(2) . .
N21 C208 C204 179.3(5) . .
C302 C301 C306 119.8(3) . .
C302 C301 C307 120.3(2) . .
C306 C301 C307 119.9(2) . .
C303 C302 C301 120.7(3) . .
C303 C302 H30A 119.6 . .
C301 C302 H30A 119.6 . .
C302 C303 C304 119.2(3) . .
C302 C303 H30B 120.4 . .
C304 C303 H30B 120.4 . .
C303 C304 C305 120.5(3) . .
C303 C304 C308 120.2(3) . .
C305 C304 C308 119.3(3) . .
C306 C305 C304 119.7(3) . .
C306 C305 H30C 120.2 . .
C304 C305 H30C 120.2 . .
C305 C306 C301 120.2(3) . .
C305 C306 H30D 119.9 . .
C301 C306 H30D 119.9 . .
O32 C307 O31 124.8(2) . .
O32 C307 C301 118.2(2) . .
O31 C307 C301 117.1(2) . .
N31 C308 C304 179.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O31 2.4584(18) .
La1 O11 2.4831(19) .
La1 O21 2.4840(18) .
La1 O2W 2.5766(19) .
La1 O1W 2.6156(19) .
La1 O3W 2.6323(18) 2
La1 N1 2.723(2) .
La1 N2 2.743(2) .
La1 O3W 2.7434(18) .
La1 La1 4.5826(6) 2
La1 La1 6.99710(11) 1_655
O1W H1WA 0.939(10) .
O1W H1WB 0.941(10) .
O2W H2WA 0.942(10) .
O2W H2WB 0.953(10) .
O3W La1 2.6323(18) 2
O3W H3WA 0.949(10) .
O3W H3WB 0.946(10) .
O11 C107 1.265(3) .
O12 C107 1.254(3) .
O21 C207 1.282(3) .
O22 C207 1.233(3) .
O31 C307 1.259(3) .
O32 C307 1.256(3) .
N1 C1 1.325(4) .
N1 C12 1.356(4) .
N2 C10 1.328(4) .
N2 C11 1.358(4) .
N11 C108 1.135(5) .
N21 C208 1.136(5) .
N31 C308 1.133(5) .
C1 C2 1.398(4) .
C1 H1A 0.9300 .
C2 C3 1.361(5) .
C2 H2A 0.9300 .
C3 C4 1.391(5) .
C3 H3A 0.9300 .
C4 C12 1.411(4) .
C4 C5 1.439(5) .
C5 C6 1.332(6) .
C5 H5A 0.9300 .
C6 C7 1.425(5) .
C6 H6A 0.9300 .
C7 C8 1.395(5) .
C7 C11 1.415(4) .
C8 C9 1.354(5) .
C8 H8A 0.9300 .
C9 C10 1.387(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.434(4) .
C101 C102 1.384(4) .
C101 C106 1.385(4) .
C101 C107 1.504(4) .
C102 C103 1.378(4) .
C102 H10B 0.9300 .
C103 C104 1.384(5) .
C103 H10C 0.9300 .
C104 C105 1.383(5) .
C104 C108 1.456(5) .
C105 C106 1.383(4) .
C105 H10D 0.9300 .
C106 H10E 0.9300 .
C201 C202 1.385(4) .
C201 C206 1.393(4) .
C201 C207 1.517(4) .
C202 C203 1.374(5) .
C202 H20A 0.9300 .
C203 C204 1.394(5) .
C203 H20B 0.9300 .
C204 C205 1.382(5) .
C204 C208 1.443(5) .
C205 C206 1.375(4) .
C205 H20C 0.9300 .
C206 H20D 0.9300 .
C301 C302 1.387(4) .
C301 C306 1.390(4) .
C301 C307 1.509(4) .
C302 C303 1.381(4) .
C302 H30A 0.9300 .
C303 C304 1.392(4) .
C303 H30B 0.9300 .
C304 C305 1.393(4) .
C304 C308 1.445(4) .
C305 C306 1.380(4) .
C305 H30C 0.9300 .
C306 H30D 0.9300 .
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
O1W H1WB O21 0.941(10) 2.026(13) 2.940(3) 163(3) 1_655
O1W H1WA O32 0.939(10) 2.04(2) 2.799(3) 137(3) 2
O2W H2WA O22 0.942(10) 1.808(11) 2.746(3) 173(3) 1_655
O2W H2WB O32 0.953(10) 1.827(13) 2.750(3) 162(3) 1_655
