#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332337.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_4332337
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         '[Pr2(4-cba)6(phen)2(H2O)2]'
_chemical_formula_sum            'C72 H44 N10 O14 Pr2'
_chemical_formula_weight         1554.99
_chemical_name_common            '[Pr2(4-cba)6(phen)2(H2O)2]'
_chemical_name_systematic        '[Pr2(4-cba)6(phen)2(H2O)2]'
_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                97.443(4)
_cell_angle_beta                 101.952(4)
_cell_angle_gamma                99.497(2)
_cell_formula_units_Z            1
_cell_length_a                   8.308(2)
_cell_length_b                   12.852(4)
_cell_length_c                   16.419(5)
_cell_measurement_reflns_used    5627
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2404
_cell_volume                     1667.1(8)
_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(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10571
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'pale Green'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061
_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     448
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                5532
_reflns_number_total             5825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602603sup2.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        1667.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332337
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
Pr1 Pr 0.717160(18) 0.132701(12) 0.522729(9) 0.03024(7) Uani 1 1 d .
O1W O 1.0036(3) 0.13030(18) 0.50371(14) 0.0433(5) Uani 1 1 d D
H1WA H 1.047(4) 0.084(2) 0.4680(17) 0.052 Uiso 1 1 d D
H1WB H 1.082(3) 0.147(3) 0.5569(12) 0.052 Uiso 1 1 d D
O11 O 0.4476(3) 0.15348(17) 0.44024(13) 0.0412(5) Uani 1 1 d .
O12 O 0.2160(2) 0.03013(17) 0.42541(13) 0.0393(5) Uani 1 1 d .
O21 O 0.6959(3) 0.03643(18) 0.37862(13) 0.0471(5) Uani 1 1 d .
O22 O 0.4772(3) -0.07674(18) 0.39397(13) 0.0421(5) Uani 1 1 d .
O31 O 0.9154(3) 0.22107(19) 0.65338(13) 0.0495(6) Uani 1 1 d .
O32 O 1.1790(3) 0.2025(3) 0.65851(16) 0.0658(8) Uani 1 1 d .
N1 N 0.6584(4) 0.3242(2) 0.57614(17) 0.0459(7) Uani 1 1 d .
N2 N 0.7851(3) 0.2904(2) 0.43605(17) 0.0446(6) Uani 1 1 d .
N11 N 0.0854(6) 0.1456(5) -0.0172(3) 0.137(2) Uani 1 1 d .
N21 N 0.3205(7) -0.1995(5) -0.0798(2) 0.128(2) Uani 1 1 d .
N31 N 1.3046(9) 0.4939(8) 1.0996(4) 0.201(4) Uani 1 1 d U
C1 C 0.5976(6) 0.3416(3) 0.6442(2) 0.0642(11) Uani 1 1 d .
H1A H 0.5605 0.2830 0.6680 0.077 Uiso 1 1 calc R
C2 C 0.5864(7) 0.4430(4) 0.6821(3) 0.0819(15) Uani 1 1 d .
H2A H 0.5470 0.4519 0.7311 0.098 Uiso 1 1 calc R
C3 C 0.6339(6) 0.5279(4) 0.6459(3) 0.0861(16) Uani 1 1 d .
H3A H 0.6272 0.5961 0.6702 0.103 Uiso 1 1 calc R
C4 C 0.6930(5) 0.5146(3) 0.5725(3) 0.0691(12) Uani 1 1 d .
C5 C 0.7413(7) 0.5999(3) 0.5283(4) 0.097(2) Uani 1 1 d .
H5A H 0.7358 0.6693 0.5503 0.116 Uiso 1 1 calc R
C6 C 0.7946(7) 0.5836(3) 0.4558(4) 0.097(2) Uani 1 1 d .
H6A H 0.8222 0.6402 0.4280 0.116 Uiso 1 1 calc R
C7 C 0.8073(5) 0.4780(3) 0.4232(3) 0.0687(12) Uani 1 1 d .
C8 C 0.8583(6) 0.4541(4) 0.3480(4) 0.0888(17) Uani 1 1 d .
H8A H 0.8830 0.5087 0.3177 0.107 Uiso 1 1 calc R
C9 C 0.8723(6) 0.3536(4) 0.3183(3) 0.0800(14) Uani 1 1 d .
H9A H 0.9049 0.3383 0.2679 0.096 Uiso 1 1 calc R
C10 C 0.8365(5) 0.2728(3) 0.3656(2) 0.0618(10) Uani 1 1 d .
H10A H 0.8497 0.2041 0.3466 0.074 Uiso 1 1 calc R
C11 C 0.7671(4) 0.3909(3) 0.4644(2) 0.0494(9) Uani 1 1 d .
C12 C 0.7049(4) 0.4092(3) 0.5396(2) 0.0500(9) Uani 1 1 d .
C101 C 0.2520(4) 0.1163(2) 0.30939(18) 0.0376(7) Uani 1 1 d .
C102 C 0.3616(4) 0.1767(3) 0.2729(2) 0.0466(8) Uani 1 1 d .
H10B H 0.4669 0.2114 0.3054 0.056 Uiso 1 1 calc R
C103 C 0.3172(5) 0.1862(3) 0.1890(2) 0.0590(10) Uani 1 1 d .
H10C H 0.3916 0.2268 0.1647 0.071 Uiso 1 1 calc R
C104 C 0.1619(5) 0.1349(4) 0.1421(2) 0.0705(12) Uani 1 1 d .
C105 C 0.0507(5) 0.0743(5) 0.1776(3) 0.0915(17) Uani 1 1 d U
H10D H -0.0545 0.0397 0.1450 0.110 Uiso 1 1 calc R
C106 C 0.0959(5) 0.0653(4) 0.2615(2) 0.0689(12) Uani 1 1 d .
H10E H 0.0212 0.0247 0.2857 0.083 Uiso 1 1 calc R
C107 C 0.3093(4) 0.0991(2) 0.39897(18) 0.0332(6) Uani 1 1 d .
C108 C 0.1178(6) 0.1407(5) 0.0526(3) 0.1003(19) Uani 1 1 d .
C201 C 0.5114(4) -0.0704(2) 0.25480(18) 0.0373(7) Uani 1 1 d .
C202 C 0.6144(5) -0.0372(3) 0.2031(2) 0.0600(10) Uani 1 1 d .
H20A H 0.7183 0.0073 0.2269 0.072 Uiso 1 1 calc R
C203 C 0.5655(5) -0.0692(4) 0.1171(2) 0.0737(13) Uani 1 1 d .
H20B H 0.6367 -0.0472 0.0830 0.088 Uiso 1 1 calc R
C204 C 0.4102(5) -0.1340(4) 0.0813(2) 0.0626(10) Uani 1 1 d .
C205 C 0.3051(5) -0.1638(4) 0.1324(2) 0.0649(11) Uani 1 1 d .
H20C H 0.1989 -0.2054 0.1085 0.078 Uiso 1 1 calc R
C206 C 0.3561(4) -0.1323(3) 0.2186(2) 0.0507(9) Uani 1 1 d .
H20D H 0.2843 -0.1534 0.2526 0.061 Uiso 1 1 calc R
C207 C 0.5675(4) -0.0349(2) 0.34906(18) 0.0355(6) Uani 1 1 d .
C208 C 0.3598(7) -0.1704(5) -0.0086(3) 0.0884(16) Uani 1 1 d .
C301 C 1.1213(4) 0.2965(3) 0.7787(2) 0.0476(8) Uani 1 1 d .
C302 C 1.2804(5) 0.2987(4) 0.8272(2) 0.0683(11) Uani 1 1 d .
H30A H 1.3550 0.2646 0.8041 0.082 Uiso 1 1 calc R
C303 C 1.3279(6) 0.3515(5) 0.9101(3) 0.0912(16) Uani 1 1 d .
H30B H 1.4338 0.3519 0.9428 0.109 Uiso 1 1 calc R
C304 C 1.2188(7) 0.4033(5) 0.9437(3) 0.0947(17) Uani 1 1 d .
C305 C 1.0640(6) 0.4051(5) 0.8944(3) 0.0918(16) Uani 1 1 d .
H30C H 0.9921 0.4430 0.9165 0.110 Uiso 1 1 calc R
C306 C 1.0155(5) 0.3514(4) 0.8129(2) 0.0663(11) Uani 1 1 d .
H30D H 0.9099 0.3522 0.7803 0.080 Uiso 1 1 calc R
C307 C 1.0697(4) 0.2346(3) 0.6904(2) 0.0422(7) Uani 1 1 d .
C308 C 1.2677(8) 0.4531(7) 1.0310(4) 0.148(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'
Pr Pr -0.2180 2.8214 '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
O22 Pr1 O31 87.98(8) 2_656 .
O22 Pr1 O11 76.35(7) 2_656 .
O31 Pr1 O11 137.41(8) . .
O22 Pr1 O12 71.70(7) 2_656 2_656
O31 Pr1 O12 82.81(8) . 2_656
O11 Pr1 O12 126.80(7) . 2_656
O22 Pr1 O1W 143.58(7) 2_656 .
O31 Pr1 O1W 71.71(8) . .
O11 Pr1 O1W 138.38(7) . .
O12 Pr1 O1W 75.91(7) 2_656 .
O22 Pr1 O21 121.91(8) 2_656 .
O31 Pr1 O21 143.24(8) . .
O11 Pr1 O21 75.28(8) . .
O12 Pr1 O21 86.93(8) 2_656 .
O1W Pr1 O21 71.57(7) . .
O22 Pr1 N1 81.98(8) 2_656 .
O31 Pr1 N1 68.19(8) . .
O11 Pr1 N1 70.52(8) . .
O12 Pr1 N1 141.37(8) 2_656 .
O1W Pr1 N1 115.63(8) . .
O21 Pr1 N1 131.49(8) . .
O22 Pr1 N2 138.75(8) 2_656 .
O31 Pr1 N2 95.28(8) . .
O11 Pr1 N2 73.70(8) . .
O12 Pr1 N2 149.54(8) 2_656 .
O1W Pr1 N2 74.67(8) . .
O21 Pr1 N2 76.48(8) . .
N1 Pr1 N2 61.67(9) . .
O22 Pr1 Pr1 46.92(5) 2_656 2_656
O31 Pr1 Pr1 130.22(6) . 2_656
O11 Pr1 Pr1 61.36(5) . 2_656
O12 Pr1 Pr1 65.69(5) 2_656 2_656
O1W Pr1 Pr1 129.67(5) . 2_656
O21 Pr1 Pr1 75.00(5) . 2_656
N1 Pr1 Pr1 114.69(7) . 2_656
N2 Pr1 Pr1 131.31(6) . 2_656
O22 Pr1 Pr1 119.64(5) 2_656 2_756
O31 Pr1 Pr1 84.29(6) . 2_756
O11 Pr1 Pr1 137.84(5) . 2_756
O12 Pr1 Pr1 47.94(5) 2_656 2_756
O1W Pr1 Pr1 31.17(5) . 2_756
O21 Pr1 Pr1 63.13(6) . 2_756
N1 Pr1 Pr1 144.90(6) . 2_756
N2 Pr1 Pr1 101.60(6) . 2_756
Pr1 Pr1 Pr1 99.56(2) 2_656 2_756
Pr1 O1W H1WA 132(2) . .
Pr1 O1W H1WB 110(2) . .
H1WA O1W H1WB 107(3) . .
C107 O11 Pr1 140.82(19) . .
C107 O12 Pr1 128.01(17) . 2_656
C207 O21 Pr1 115.36(18) . .
C207 O22 Pr1 170.9(2) . 2_656
C307 O31 Pr1 141.3(2) . .
C1 N1 C12 117.9(3) . .
C1 N1 Pr1 121.1(2) . .
C12 N1 Pr1 120.8(2) . .
C10 N2 C11 118.7(3) . .
C10 N2 Pr1 121.2(2) . .
C11 N2 Pr1 120.0(2) . .
N1 C1 C2 123.6(4) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 118.5(5) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C2 C3 C4 120.7(4) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C12 117.1(4) . .
C3 C4 C5 124.5(5) . .
C12 C4 C5 118.4(5) . .
C6 C5 C4 122.9(5) . .
C6 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
C5 C6 C7 118.6(5) . .
C5 C6 H6A 120.7 . .
C7 C6 H6A 120.7 . .
C8 C7 C11 116.1(4) . .
C8 C7 C6 122.1(5) . .
C11 C7 C6 121.8(5) . .
C9 C8 C7 121.5(4) . .
C9 C8 H8A 119.2 . .
C7 C8 H8A 119.2 . .
C8 C9 C10 118.2(5) . .
C8 C9 H9A 120.9 . .
C10 C9 H9A 120.9 . .
N2 C10 C9 122.7(4) . .
N2 C10 H10A 118.6 . .
C9 C10 H10A 118.6 . .
N2 C11 C7 122.5(4) . .
N2 C11 C12 118.7(3) . .
C7 C11 C12 118.8(4) . .
N1 C12 C4 122.1(4) . .
N1 C12 C11 118.4(3) . .
C4 C12 C11 119.5(4) . .
C102 C101 C106 119.6(3) . .
C102 C101 C107 119.7(3) . .
C106 C101 C107 120.5(3) . .
C103 C102 C101 120.9(3) . .
C103 C102 H10B 119.6 . .
C101 C102 H10B 119.6 . .
C102 C103 C104 119.0(3) . .
C102 C103 H10C 120.5 . .
C104 C103 H10C 120.5 . .
C105 C104 C103 120.9(3) . .
C105 C104 C108 120.0(4) . .
C103 C104 C108 119.0(4) . .
C104 C105 C106 119.8(4) . .
C104 C105 H10D 120.1 . .
C106 C105 H10D 120.1 . .
C101 C106 C105 119.9(3) . .
C101 C106 H10E 120.1 . .
C105 C106 H10E 120.1 . .
O11 C107 O12 125.6(3) . .
O11 C107 C101 116.7(3) . .
O12 C107 C101 117.7(3) . .
N11 C108 C104 179.2(6) . .
C206 C201 C202 118.9(3) . .
C206 C201 C207 120.9(3) . .
C202 C201 C207 120.1(3) . .
C203 C202 C201 120.9(3) . .
C203 C202 H20A 119.6 . .
C201 C202 H20A 119.6 . .
C202 C203 C204 119.8(3) . .
C202 C203 H20B 120.1 . .
C204 C203 H20B 120.1 . .
C205 C204 C203 119.3(3) . .
C205 C204 C208 120.5(4) . .
C203 C204 C208 120.2(4) . .
C204 C205 C206 120.4(3) . .
C204 C205 H20C 119.8 . .
C206 C205 H20C 119.8 . .
C201 C206 C205 120.6(3) . .
C201 C206 H20D 119.7 . .
C205 C206 H20D 119.7 . .
O21 C207 O22 123.4(3) . .
O21 C207 C201 119.1(3) . .
O22 C207 C201 117.5(3) . .
N21 C208 C204 179.7(7) . .
C306 C301 C302 119.0(4) . .
C306 C301 C307 121.8(3) . .
C302 C301 C307 119.2(3) . .
C301 C302 C303 120.1(4) . .
C301 C302 H30A 120.0 . .
C303 C302 H30A 120.0 . .
C304 C303 C302 119.9(4) . .
C304 C303 H30B 120.0 . .
C302 C303 H30B 120.0 . .
C305 C304 C303 120.0(4) . .
C305 C304 C308 121.1(6) . .
C303 C304 C308 119.0(5) . .
C304 C305 C306 120.2(5) . .
C304 C305 H30C 119.9 . .
C306 C305 H30C 119.9 . .
C301 C306 C305 120.7(4) . .
C301 C306 H30D 119.7 . .
C305 C306 H30D 119.7 . .
O32 C307 O31 125.0(3) . .
O32 C307 C301 118.4(3) . .
O31 C307 C301 116.6(3) . .
N31 C308 C304 178.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O22 2.405(2) 2_656
Pr1 O31 2.427(2) .
Pr1 O11 2.441(2) .
Pr1 O12 2.462(2) 2_656
Pr1 O1W 2.468(2) .
Pr1 O21 2.481(2) .
Pr1 N1 2.661(3) .
Pr1 N2 2.675(3) .
Pr1 Pr1 4.4018(9) 2_656
Pr1 Pr1 6.3532(13) 2_756
O1W H1WA 0.947(10) .
O1W H1WB 0.951(10) .
O11 C107 1.248(4) .
O12 C107 1.260(4) .
O12 Pr1 2.462(2) 2_656
O21 C207 1.250(4) .
O22 C207 1.263(3) .
O22 Pr1 2.405(2) 2_656
O31 C307 1.272(4) .
O32 C307 1.239(4) .
N1 C1 1.327(5) .
N1 C12 1.352(4) .
N2 C10 1.319(5) .
N2 C11 1.357(4) .
N11 C108 1.134(5) .
N21 C208 1.141(5) .
N31 C308 1.136(7) .
C1 C2 1.396(6) .
C1 H1A 0.9300 .
C2 C3 1.350(7) .
C2 H2A 0.9300 .
C3 C4 1.393(7) .
C3 H3A 0.9300 .
C4 C12 1.419(5) .
C4 C5 1.441(7) .
C5 C6 1.356(8) .
C5 H5A 0.9300 .
C6 C7 1.422(7) .
C6 H6A 0.9300 .
C7 C8 1.400(7) .
C7 C11 1.410(5) .
C8 C9 1.354(8) .
C8 H8A 0.9300 .
C9 C10 1.404(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.441(5) .
C101 C102 1.380(4) .
C101 C106 1.376(5) .
C101 C107 1.506(4) .
C102 C103 1.376(5) .
C102 H10B 0.9300 .
C103 C104 1.367(5) .
C103 H10C 0.9300 .
C104 C105 1.380(6) .
C104 C108 1.454(6) .
C105 C106 1.375(5) .
C105 H10D 0.9300 .
C106 H10E 0.9300 .
C201 C206 1.368(4) .
C201 C202 1.381(4) .
C201 C207 1.506(4) .
C202 C203 1.373(5) .
C202 H20A 0.9300 .
C203 C204 1.382(6) .
C203 H20B 0.9300 .
C204 C205 1.374(5) .
C204 C208 1.439(5) .
C205 C206 1.377(5) .
C205 H20C 0.9300 .
C206 H20D 0.9300 .
C301 C306 1.376(5) .
C301 C302 1.389(5) .
C301 C307 1.499(5) .
C302 C303 1.384(6) .
C302 H30A 0.9300 .
C303 C304 1.371(7) .
C303 H30B 0.9300 .
C304 C305 1.376(7) .
C304 C308 1.437(7) .
C305 C306 1.369(6) .
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
O1W H1WB O32 0.951(10) 1.697(15) 2.618(3) 162(3)
