#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/12/4321238.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_4321238
loop_
_publ_author_name
'Yann Bretonnière'
'Raphaël Wietzke'
'Colette Lebrun'
'Marinella Mazzanti'
'Jacques Pécaut'
_publ_section_title
;
 Solid-State and Solution Structure of Lanthanide Complexes of a New
 Nonadentate Tripodal Ligand Containing Phenanthroline Binding Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3499
_journal_page_last               3505
_journal_paper_doi               10.1021/ic991115a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C47 H41 N11 O4'
_chemical_formula_weight         823.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9923(8)
_cell_length_b                   17.4451(10)
_cell_length_c                   17.1880(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4079.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26150
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                6020
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991115a_1.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4321238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.37667(10) 0.31857(7) 0.70987(10) 0.0903(5) Uani 1 1 d . . .
O2 O -0.54349(7) 0.57394(7) 0.64070(6) 0.0540(3) Uani 1 1 d . . .
O3 O -0.02183(7) 0.52226(6) 0.58999(6) 0.0468(3) Uani 1 1 d . . .
N1 N -0.29201(8) 0.56650(8) 0.61846(7) 0.0439(3) Uani 1 1 d . . .
N11 N -0.32609(10) 0.43527(9) 0.68599(9) 0.0547(4) Uani 1 1 d . . .
H11N H -0.2933(12) 0.4749(10) 0.7138(11) 0.056(5) Uiso 1 1 d . . .
N12 N -0.23299(8) 0.46378(6) 0.84851(8) 0.0381(3) Uani 1 1 d . . .
N13 N -0.16607(8) 0.60998(6) 0.88677(7) 0.0344(3) Uani 1 1 d . . .
N21 N -0.38926(9) 0.60757(7) 0.73320(8) 0.0395(3) Uani 1 1 d . . .
H21N H -0.3419(11) 0.5965(8) 0.7776(9) 0.035(4) Uiso 1 1 d . . .
N22 N -0.42370(8) 0.52675(6) 0.85851(7) 0.0360(3) Uani 1 1 d . . .
N23 N -0.32023(9) 0.55809(7) 1.03024(7) 0.0409(3) Uani 1 1 d . . .
N31 N -0.02285(8) 0.60025(7) 0.69493(7) 0.0368(3) Uani 1 1 d . . .
H31N H 0.0038(12) 0.6421(9) 0.7302(10) 0.054(5) Uiso 1 1 d . . .
N32 N 0.14123(8) 0.67129(6) 0.70356(6) 0.0325(2) Uani 1 1 d . . .
N33 N 0.22457(9) 0.78011(7) 0.82957(7) 0.0407(3) Uani 1 1 d . . .
C1 C -0.31483(13) 0.49700(13) 0.56580(12) 0.0635(5) Uani 1 1 d . . .
H1A H -0.2509(13) 0.4746(9) 0.5737(10) 0.062(5) Uiso 1 1 d . . .
H1B H -0.3514(14) 0.5101(10) 0.5055(13) 0.070(5) Uiso 1 1 d . . .
C2 C -0.37283(14) 0.44089(13) 0.59336(13) 0.0686(6) Uani 1 1 d . . .
H2A H -0.4432(14) 0.4569(10) 0.5769(11) 0.067(5) Uiso 1 1 d . . .
H2B H -0.3721(13) 0.3884(11) 0.5731(11) 0.071(5) Uiso 1 1 d . . .
C3 C -0.32979(12) 0.37895(9) 0.73608(13) 0.0583(5) Uani 1 1 d . . .
C4 C -0.27113(11) 0.39416(8) 0.82998(11) 0.0485(4) Uani 1 1 d . . .
C5 C -0.25696(16) 0.33860(9) 0.89456(18) 0.0663(6) Uani 1 1 d . . .
H5 H -0.2874(15) 0.2976(12) 0.8751(12) 0.083(6) Uiso 1 1 d . . .
C6 C -0.19940(15) 0.35568(10) 0.97757(16) 0.0635(5) Uani 1 1 d . . .
H6 H -0.1855(14) 0.3163(11) 1.0210(12) 0.084(6) Uiso 1 1 d . . .
C7 C -0.15675(12) 0.42802(8) 0.99893(11) 0.0498(4) Uani 1 1 d . . .
C8 C -0.09196(14) 0.44988(12) 1.08443(11) 0.0610(5) Uani 1 1 d . . .
H8 H -0.0797(13) 0.4096(11) 1.1278(12) 0.077(6) Uiso 1 1 d . . .
C9 C -0.05092(13) 0.51930(11) 1.10187(11) 0.0566(4) Uani 1 1 d . . .
H9 H 0.0007(14) 0.5302(10) 1.1637(12) 0.076(6) Uiso 1 1 d . . .
C10 C -0.07209(10) 0.57577(8) 1.03643(9) 0.0405(3) Uani 1 1 d . . .
C11 C -0.03006(11) 0.64889(10) 1.05240(11) 0.0479(4) Uani 1 1 d . . .
H11 H 0.0166(12) 0.6603(9) 1.1090(10) 0.056(5) Uiso 1 1 d . . .
C12 C -0.05563(11) 0.70025(9) 0.98736(10) 0.0473(4) Uani 1 1 d . . .
H12 H -0.0216(9) 0.7527(7) 1.0003(7) 0.026(3) Uiso 1 1 d . . .
C13 C -0.12452(11) 0.67877(8) 0.90605(9) 0.0401(3) Uani 1 1 d . . .
H13 H -0.1458(10) 0.7154(8) 0.8579(9) 0.044(4) Uiso 1 1 d . . .
C14 C -0.13869(9) 0.55815(7) 0.95116(8) 0.0333(3) Uani 1 1 d . . .
C15 C -0.17842(10) 0.48160(7) 0.93131(9) 0.0358(3) Uani 1 1 d . . .
C21 C -0.37460(12) 0.61979(12) 0.59528(10) 0.0522(4) Uani 1 1 d . . .
H21A H -0.4353(13) 0.5890(9) 0.5689(10) 0.055(5) Uiso 1 1 d . . .
H21B H -0.3719(12) 0.6594(10) 0.5509(11) 0.069(5) Uiso 1 1 d . . .
C22 C -0.37494(12) 0.66000(10) 0.67370(9) 0.0456(4) Uani 1 1 d . . .
H22A H -0.3102(13) 0.6867(9) 0.7078(10) 0.061(5) Uiso 1 1 d . . .
H22B H -0.4316(11) 0.6972(8) 0.6548(8) 0.041(4) Uiso 1 1 d . . .
C23 C -0.47233(10) 0.56746(9) 0.71126(9) 0.0412(3) Uani 1 1 d . . .
C24 C -0.47637(10) 0.51125(8) 0.77609(9) 0.0398(3) Uani 1 1 d . . .
C25 C -0.53360(12) 0.44473(10) 0.74669(12) 0.0517(4) Uani 1 1 d . . .
H25 H -0.5712(12) 0.4410(9) 0.6867(11) 0.056(5) Uiso 1 1 d . . .
C26 C -0.53321(12) 0.39195(10) 0.80509(12) 0.0547(4) Uani 1 1 d . . .
H26 H -0.5726(13) 0.3423(10) 0.7873(11) 0.068(5) Uiso 1 1 d . . .
C27 C -0.47851(10) 0.40538(8) 0.89275(10) 0.0453(4) Uani 1 1 d . . .
C28 C -0.47534(13) 0.35192(10) 0.95730(13) 0.0570(5) Uani 1 1 d . . .
H28 H -0.5120(12) 0.3043(10) 0.9372(10) 0.061(5) Uiso 1 1 d . . .
C29 C -0.42470(12) 0.36724(9) 1.04084(13) 0.0548(4) Uani 1 1 d . . .
H29 H -0.4262(13) 0.3297(10) 1.0839(11) 0.071(5) Uiso 1 1 d . . .
C30 C -0.37140(11) 0.43737(8) 1.06870(10) 0.0445(4) Uani 1 1 d . . .
C31 C -0.31895(13) 0.45576(10) 1.15542(11) 0.0534(4) Uani 1 1 d . . .
H31 H -0.3184(12) 0.4220(10) 1.1974(11) 0.059(5) Uiso 1 1 d . . .
C32 C -0.26808(13) 0.52283(10) 1.17826(10) 0.0554(4) Uani 1 1 d . . .
H32 H -0.2281(10) 0.5325(8) 1.2464(9) 0.042(4) Uiso 1 1 d . . .
C33 C -0.27084(12) 0.57162(10) 1.11322(10) 0.0497(4) Uani 1 1 d . . .
H33 H -0.2341(13) 0.6216(10) 1.1273(10) 0.065(5) Uiso 1 1 d . . .
C34 C -0.37067(10) 0.49158(8) 1.00754(9) 0.0374(3) Uani 1 1 d . . .
C35 C -0.42574(10) 0.47512(7) 0.91684(9) 0.0366(3) Uani 1 1 d . . .
C41 C -0.20203(11) 0.60404(11) 0.62664(11) 0.0473(4) Uani 1 1 d . . .
H41A H -0.2025(12) 0.6596(10) 0.6430(10) 0.064(5) Uiso 1 1 d . . .
H41B H -0.1962(12) 0.6052(9) 0.5726(11) 0.065(5) Uiso 1 1 d . . .
C42 C -0.11165(10) 0.56701(9) 0.69483(9) 0.0366(3) Uani 1 1 d . . .
H42A H -0.1111(10) 0.5753(8) 0.7532(10) 0.045(4) Uiso 1 1 d . . .
H42B H -0.1126(10) 0.5141(8) 0.6843(9) 0.039(4) Uiso 1 1 d . . .
C43 C 0.01344(10) 0.57584(8) 0.64071(8) 0.0344(3) Uani 1 1 d . . .
C44 C 0.10371(9) 0.61719(7) 0.64448(8) 0.0328(3) Uani 1 1 d . . .
C45 C 0.14441(11) 0.59545(8) 0.58756(9) 0.0397(3) Uani 1 1 d . . .
H45 H 0.1133(11) 0.5558(9) 0.5470(10) 0.048(4) Uiso 1 1 d . . .
C46 C 0.22823(11) 0.63104(8) 0.59408(10) 0.0413(3) Uani 1 1 d . . .
H46 H 0.2598(11) 0.6178(8) 0.5552(9) 0.047(4) Uiso 1 1 d . . .
C47 C 0.27165(10) 0.68772(7) 0.65684(9) 0.0363(3) Uani 1 1 d . . .
C48 C 0.36123(11) 0.72567(9) 0.66804(10) 0.0453(4) Uani 1 1 d . . .
H48 H 0.3931(11) 0.7098(8) 0.6309(9) 0.049(4) Uiso 1 1 d . . .
C49 C 0.40296(12) 0.77752(9) 0.73064(10) 0.0482(4) Uani 1 1 d . . .
H49 H 0.4645(13) 0.8029(9) 0.7368(10) 0.065(5) Uiso 1 1 d . . .
C50 C 0.35953(10) 0.79723(8) 0.78794(9) 0.0411(3) Uani 1 1 d . . .
C51 C 0.40225(13) 0.85088(9) 0.85487(10) 0.0509(4) Uani 1 1 d . . .
H51 H 0.4642(13) 0.8761(10) 0.8641(10) 0.066(5) Uiso 1 1 d . . .
C52 C 0.35708(13) 0.86692(9) 0.90709(10) 0.0546(4) Uani 1 1 d . . .
H52 H 0.3851(11) 0.9038(9) 0.9544(10) 0.049(4) Uiso 1 1 d . . .
C53 C 0.26886(13) 0.83046(9) 0.89204(10) 0.0496(4) Uani 1 1 d . . .
H53 H 0.2301(11) 0.8422(8) 0.9241(9) 0.044(4) Uiso 1 1 d . . .
C54 C 0.26972(10) 0.76297(7) 0.77774(8) 0.0347(3) Uani 1 1 d . . .
C55 C 0.22495(9) 0.70651(7) 0.71053(8) 0.0323(3) Uani 1 1 d . . .
N101 N 0.15364(13) 0.67624(12) 0.33086(14) 0.1017(7) Uani 1 1 d . . .
C101 C 0.15554(12) 0.72349(11) 0.37635(13) 0.0621(5) Uani 1 1 d . . .
C102 C 0.15696(19) 0.78429(12) 0.43366(14) 0.0677(5) Uani 1 1 d . . .
H1AC H 0.1196(16) 0.7689(12) 0.4628(13) 0.097(7) Uiso 1 1 d . . .
H2AC H 0.1275(16) 0.8304(13) 0.3997(13) 0.098(7) Uiso 1 1 d . . .
H3AC H 0.233(2) 0.7888(16) 0.4785(18) 0.161(12) Uiso 1 1 d . . .
O4 O 0.03754(10) 0.72402(6) 0.82147(8) 0.0551(3) Uani 1 1 d . . .
H1O H -0.0063(15) 0.7617(12) 0.8082(11) 0.079(6) Uiso 1 1 d . . .
H2O H 0.0990(17) 0.7438(12) 0.8199(12) 0.098(7) Uiso 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'
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
_geom_angle_publ_flag
C41 N1 C21 112.66(14) . . ?
C41 N1 C1 113.54(13) . . ?
C21 N1 C1 113.96(13) . . ?
C3 N11 C2 129.23(16) . . ?
C4 N12 C15 118.40(13) . . ?
C13 N13 C14 116.77(12) . . ?
C23 N21 C22 121.74(13) . . ?
C24 N22 C35 117.70(12) . . ?
C33 N23 C34 117.17(13) . . ?
C43 N31 C42 121.05(13) . . ?
C44 N32 C55 117.97(11) . . ?
C53 N33 C54 117.23(14) . . ?
N1 C1 C2 110.98(14) . . ?
N11 C2 C1 108.17(14) . . ?
O1 C3 N11 124.49(19) . . ?
O1 C3 C4 121.79(18) . . ?
N11 C3 C4 113.73(13) . . ?
N12 C4 C5 122.03(17) . . ?
N12 C4 C3 114.82(14) . . ?
C5 C4 C3 123.15(16) . . ?
C6 C5 C4 119.53(17) . . ?
C5 C6 C7 119.73(17) . . ?
C6 C7 C15 117.34(17) . . ?
C6 C7 C8 123.41(16) . . ?
C15 C7 C8 119.25(15) . . ?
C9 C8 C7 121.51(15) . . ?
C8 C9 C10 121.37(16) . . ?
C11 C10 C14 117.67(13) . . ?
C11 C10 C9 122.85(15) . . ?
C14 C10 C9 119.48(15) . . ?
C12 C11 C10 119.53(14) . . ?
C11 C12 C13 118.82(15) . . ?
N13 C13 C12 124.38(14) . . ?
N13 C14 C10 122.75(12) . . ?
N13 C14 C15 118.15(12) . . ?
C10 C14 C15 119.10(12) . . ?
N12 C15 C7 122.83(13) . . ?
N12 C15 C14 118.06(12) . . ?
C7 C15 C14 119.09(13) . . ?
N1 C21 C22 111.64(12) . . ?
N21 C22 C21 112.94(14) . . ?
O2 C23 N21 123.05(15) . . ?
O2 C23 C24 119.90(13) . . ?
N21 C23 C24 117.04(12) . . ?
N22 C24 C25 123.47(15) . . ?
N22 C24 C23 117.80(12) . . ?
C25 C24 C23 118.71(14) . . ?
C26 C25 C24 118.74(15) . . ?
C25 C26 C27 120.01(15) . . ?
C26 C27 C35 117.49(15) . . ?
C26 C27 C28 122.53(15) . . ?
C35 C27 C28 119.98(14) . . ?
C29 C28 C27 121.27(16) . . ?
C28 C29 C30 121.03(16) . . ?
C31 C30 C34 117.45(14) . . ?
C31 C30 C29 122.56(15) . . ?
C34 C30 C29 119.99(15) . . ?
C32 C31 C30 120.03(16) . . ?
C31 C32 C33 118.02(15) . . ?
N23 C33 C32 124.83(16) . . ?
N23 C34 C30 122.48(13) . . ?
N23 C34 C35 118.46(12) . . ?
C30 C34 C35 119.06(13) . . ?
N22 C35 C27 122.52(13) . . ?
N22 C35 C34 118.82(12) . . ?
C27 C35 C34 118.66(13) . . ?
N1 C41 C42 112.05(13) . . ?
N31 C42 C41 110.65(12) . . ?
O3 C43 N31 123.81(13) . . ?
O3 C43 C44 120.12(12) . . ?
N31 C43 C44 116.06(12) . . ?
N32 C44 C45 123.82(13) . . ?
N32 C44 C43 117.20(12) . . ?
C45 C44 C43 118.96(12) . . ?
C46 C45 C44 118.33(13) . . ?
C45 C46 C47 119.83(13) . . ?
C46 C47 C55 117.92(13) . . ?
C46 C47 C48 122.21(13) . . ?
C55 C47 C48 119.87(13) . . ?
C49 C48 C47 120.87(15) . . ?
C48 C49 C50 121.30(15) . . ?
C51 C50 C54 117.63(15) . . ?
C51 C50 C49 122.55(15) . . ?
C54 C50 C49 119.81(13) . . ?
C52 C51 C50 119.52(16) . . ?
C51 C52 C53 118.75(15) . . ?
N33 C53 C52 124.47(17) . . ?
N33 C54 C50 122.39(12) . . ?
N33 C54 C55 118.70(12) . . ?
C50 C54 C55 118.91(12) . . ?
N32 C55 C47 122.12(12) . . ?
N32 C55 C54 118.64(12) . . ?
C47 C55 C54 119.20(12) . . ?
N101 C101 C102 179.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.2411(18) . ?
O2 C23 1.2391(16) . ?
O3 C43 1.2353(16) . ?
N1 C41 1.452(2) . ?
N1 C21 1.4636(19) . ?
N1 C1 1.465(2) . ?
N11 C3 1.323(2) . ?
N11 C2 1.449(2) . ?
N12 C4 1.3230(17) . ?
N12 C15 1.3467(18) . ?
N13 C13 1.3284(17) . ?
N13 C14 1.3525(16) . ?
N21 C23 1.3374(19) . ?
N21 C22 1.454(2) . ?
N22 C24 1.3282(17) . ?
N22 C35 1.3577(18) . ?
N23 C33 1.3234(18) . ?
N23 C34 1.3500(18) . ?
N31 C43 1.3311(17) . ?
N31 C42 1.4514(18) . ?
N32 C44 1.3261(16) . ?
N32 C55 1.3569(17) . ?
N33 C53 1.3292(18) . ?
N33 C54 1.3592(18) . ?
C1 C2 1.512(3) . ?
C3 C4 1.502(2) . ?
C4 C5 1.421(3) . ?
C5 C6 1.355(3) . ?
C6 C7 1.392(2) . ?
C7 C15 1.419(2) . ?
C7 C8 1.432(3) . ?
C8 C9 1.334(3) . ?
C9 C10 1.427(2) . ?
C10 C11 1.398(2) . ?
C10 C14 1.4180(19) . ?
C11 C12 1.356(2) . ?
C12 C13 1.396(2) . ?
C14 C15 1.4436(18) . ?
C21 C22 1.521(2) . ?
C23 C24 1.504(2) . ?
C24 C25 1.405(2) . ?
C25 C26 1.360(2) . ?
C26 C27 1.400(2) . ?
C27 C35 1.4151(19) . ?
C27 C28 1.435(2) . ?
C28 C29 1.339(2) . ?
C29 C30 1.429(2) . ?
C30 C31 1.399(2) . ?
C30 C34 1.418(2) . ?
C31 C32 1.361(3) . ?
C32 C33 1.392(2) . ?
C34 C35 1.4538(19) . ?
C41 C42 1.514(2) . ?
C43 C44 1.5108(19) . ?
C44 C45 1.4053(19) . ?
C45 C46 1.363(2) . ?
C46 C47 1.405(2) . ?
C47 C55 1.4114(19) . ?
C47 C48 1.436(2) . ?
C48 C49 1.342(2) . ?
C49 C50 1.432(2) . ?
C50 C51 1.411(2) . ?
C50 C54 1.4151(19) . ?
C51 C52 1.361(3) . ?
C52 C53 1.391(2) . ?
C54 C55 1.4505(18) . ?
N101 C101 1.128(2) . ?
C101 C102 1.442(3) . ?
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
N11 H11N N12 0.867(18) 2.112(17) 2.5932(19) 114.4(13) .
N11 H11N N1 0.867(18) 2.294(16) 2.710(2) 109.6(13) .
C13 H13 O1 0.986(14) 2.245(15) 3.1541(19) 152.7(11) 2_456
N31 H31N O4 0.926(16) 2.023(17) 2.9256(17) 164.5(14) .
N31 H31N N32 0.926(16) 2.347(16) 2.7024(16) 102.5(11) .
O4 H1O O1 0.89(2) 1.92(2) 2.7815(17) 161.6(18) 2_456
O4 H2O N33 1.00(2) 1.93(2) 2.9175(18) 174.0(17) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661112
