#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311560.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_4311560
loop_
_publ_author_name
'Steve Laborda'
'Rodolphe Clérac'
'Christopher E. Anson'
'Annie K. Powell'
_publ_section_title
;
 Intra and Intermolecular Magnetic Interactions in a Series of Dinuclear
 Cu(II)/hxta Complexes {H5hxta
 =N,N'-(2-hydroxy-1,3-xylylene)-bis-(N-carboxymethylglycine)}: Correlation
 of Magnetic Properties with Geometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5931
_journal_page_last               5943
_journal_paper_doi               10.1021/ic035333m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H39 Cl Cu2 N2 O15'
_chemical_formula_weight         734.08
_chemical_name_systematic
; 
 [2,6-bis{(carboxymethyl)(hydroxycarbonylmethyl)aminomethyl}
-4-methoxyphenoxy](μ-chloro)(methanol)dicopper(II) 
tetramethanol solvate
 
;
_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                 94.118(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8585(7)
_cell_length_b                   12.0613(6)
_cell_length_c                   23.2112(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.27
_cell_volume                     3032.1(3)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.562
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brown
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0438
_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)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3548
_reflns_number_total             5940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035333msi20031118_073501_07.cif
_cod_data_source_block           laborda7
_cod_database_code               4311560
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
Cu1 Cu 0.34221(5) 0.42719(4) 0.39531(2) 0.03769(14) Uani 1 1 d . . .
Cu2 Cu 0.47171(5) 0.22107(5) 0.32771(2) 0.04154(15) Uani 1 1 d . . .
Cl1 Cl 0.43694(11) 0.46117(10) 0.31410(5) 0.0498(3) Uani 1 1 d . . .
O1 O 0.3499(3) 0.2702(3) 0.37926(11) 0.0410(7) Uani 1 1 d . . .
C1 C 0.2466(4) 0.2110(4) 0.38663(17) 0.0392(9) Uani 1 1 d . . .
C2 C 0.2011(4) 0.2070(3) 0.44178(16) 0.0365(9) Uani 1 1 d . . .
C3 C 0.0981(4) 0.1428(4) 0.44931(18) 0.0426(10) Uani 1 1 d . . .
H3 H 0.064(4) 0.137(4) 0.485(2) 0.051 Uiso 1 1 d . . .
C4 C 0.0394(4) 0.0847(4) 0.40389(19) 0.0454(10) Uani 1 1 d . . .
C5 C 0.0793(4) 0.0952(4) 0.34899(19) 0.0443(10) Uani 1 1 d . . .
H5A H 0.041(5) 0.061(4) 0.323(2) 0.053 Uiso 1 1 d . . .
C6 C 0.1822(4) 0.1598(4) 0.33971(18) 0.0400(9) Uani 1 1 d . . .
C7 C 0.2617(4) 0.2773(4) 0.48791(17) 0.0398(9) Uani 1 1 d . . .
H7A H 0.344(5) 0.264(4) 0.4934(19) 0.048 Uiso 1 1 d . . .
H7B H 0.220(4) 0.269(4) 0.526(2) 0.048 Uiso 1 1 d . . .
N1 N 0.2548(3) 0.3977(3) 0.47090(14) 0.0379(8) Uani 1 1 d . . .
C8 C 0.3196(5) 0.4690(4) 0.51458(18) 0.0432(10) Uani 1 1 d . . .
H8A H 0.384(5) 0.427(5) 0.529(2) 0.052 Uiso 1 1 d . . .
H8B H 0.270(4) 0.493(4) 0.542(2) 0.052 Uiso 1 1 d . . .
C9 C 0.3700(4) 0.5714(4) 0.48645(18) 0.0448(10) Uani 1 1 d . . .
O2 O 0.3755(3) 0.5696(3) 0.43208(12) 0.0470(7) Uani 1 1 d . . .
O3 O 0.4087(3) 0.6502(3) 0.51709(14) 0.0573(9) Uani 1 1 d . . .
C10 C 0.1234(4) 0.4335(4) 0.46072(18) 0.0408(9) Uani 1 1 d . . .
H10A H 0.074(5) 0.398(4) 0.481(2) 0.049 Uiso 1 1 d . . .
H10B H 0.121(4) 0.509(5) 0.470(2) 0.049 Uiso 1 1 d . . .
C11 C 0.0753(4) 0.4262(4) 0.39896(18) 0.0415(9) Uani 1 1 d . . .
O4 O 0.1431(3) 0.4380(3) 0.35946(12) 0.0454(7) Uani 1 1 d . . .
O5 O -0.0429(3) 0.4137(3) 0.39187(14) 0.0577(9) Uani 1 1 d D . .
H5 H -0.088(5) 0.412(6) 0.3520(19) 0.087 Uiso 1 1 d D . .
C12 C 0.2183(4) 0.1852(4) 0.28012(18) 0.0413(10) Uani 1 1 d . . .
H12A H 0.158(5) 0.153(4) 0.250(2) 0.050 Uiso 1 1 d . . .
H12B H 0.217(4) 0.264(5) 0.272(2) 0.050 Uiso 1 1 d . . .
N2 N 0.3457(3) 0.1486(3) 0.27056(14) 0.0401(8) Uani 1 1 d . . .
C13 C 0.3564(5) 0.0269(4) 0.27458(19) 0.0447(10) Uani 1 1 d . . .
H13A H 0.424(5) 0.002(4) 0.252(2) 0.054 Uiso 1 1 d . . .
H13B H 0.295(5) -0.005(5) 0.267(2) 0.054 Uiso 1 1 d . . .
C14 C 0.3951(4) -0.0110(4) 0.33473(19) 0.0459(10) Uani 1 1 d . . .
O6 O 0.4630(3) 0.0442(3) 0.36744(13) 0.0513(8) Uani 1 1 d . . .
O7 O 0.3528(4) -0.1083(3) 0.34719(16) 0.0632(9) Uani 1 1 d D . .
H7 H 0.389(6) -0.141(6) 0.385(2) 0.095 Uiso 1 1 d D . .
C15 C 0.3848(5) 0.1864(4) 0.21398(19) 0.0464(11) Uani 1 1 d . . .
H15A H 0.356(5) 0.252(5) 0.211(2) 0.056 Uiso 1 1 d . . .
H15B H 0.358(5) 0.139(5) 0.180(2) 0.056 Uiso 1 1 d . . .
C16 C 0.5248(4) 0.1940(4) 0.21647(19) 0.0466(10) Uani 1 1 d . . .
O9 O 0.5802(3) 0.2014(3) 0.26594(13) 0.0512(8) Uani 1 1 d . . .
O10 O 0.5784(3) 0.1941(3) 0.17111(13) 0.0562(9) Uani 1 1 d . . .
O11 O -0.0601(3) 0.0217(3) 0.41786(14) 0.0551(8) Uani 1 1 d . . .
C17 C -0.1204(5) -0.0417(5) 0.3734(3) 0.0697(16) Uani 1 1 d . . .
H17A H -0.1548 0.0067 0.3436 0.105 Uiso 1 1 calc R . .
H17B H -0.1853 -0.0842 0.3888 0.105 Uiso 1 1 calc R . .
H17C H -0.0622 -0.0910 0.3576 0.105 Uiso 1 1 calc R . .
O21 O 0.6138(3) 0.2680(3) 0.37977(14) 0.0556(9) Uani 1 1 d D . .
H21 H 0.594(6) 0.296(5) 0.411(2) 0.083 Uiso 1 1 d D . .
C21 C 0.7280(5) 0.2160(7) 0.3820(3) 0.0781(18) Uani 1 1 d . . .
H21A H 0.7226 0.1456 0.4009 0.117 Uiso 1 1 calc R . .
H21B H 0.7881 0.2615 0.4032 0.117 Uiso 1 1 calc R . .
H21C H 0.7524 0.2050 0.3435 0.117 Uiso 1 1 calc R . .
O41 O 0.4787(4) 0.1887(4) 0.06179(15) 0.0691(11) Uani 1 1 d D . .
H41 H 0.508(6) 0.195(6) 0.0988(18) 0.104 Uiso 1 1 d D . .
C41 C 0.3789(6) 0.2613(6) 0.0571(2) 0.0733(17) Uani 1 1 d . . .
H41A H 0.3138 0.2329 0.0788 0.110 Uiso 1 1 calc R . .
H41B H 0.3497 0.2684 0.0173 0.110 Uiso 1 1 calc R . .
H41C H 0.4043 0.3326 0.0720 0.110 Uiso 1 1 calc R . .
O42 O 0.4202(5) -0.1509(5) 0.4549(2) 0.0983(16) Uani 1 1 d . . .
C42 C 0.3667(9) -0.0671(7) 0.4943(3) 0.113(3) Uani 1 1 d . . .
H42A H 0.4080 -0.0727 0.5321 0.169 Uiso 1 1 calc R . .
H42B H 0.2802 -0.0813 0.4964 0.169 Uiso 1 1 calc R . .
H42C H 0.3779 0.0062 0.4793 0.169 Uiso 1 1 calc R . .
O43 O 0.8296(5) 0.2496(5) 0.2132(3) 0.125(2) Uani 1 1 d . . .
C43 C 0.8847(8) 0.2303(8) 0.1636(4) 0.111(3) Uani 1 1 d . . .
H43A H 0.8920 0.2987 0.1429 0.166 Uiso 1 1 calc R . .
H43B H 0.8358 0.1789 0.1401 0.166 Uiso 1 1 calc R . .
H43C H 0.9654 0.1996 0.1726 0.166 Uiso 1 1 calc R . .
O44 O -0.1252(3) 0.4170(4) 0.28645(16) 0.0684(10) Uani 1 1 d D . .
H44 H -0.135(7) 0.355(4) 0.263(3) 0.103 Uiso 1 1 d D . .
C44 C -0.2434(6) 0.4677(6) 0.2848(3) 0.0793(17) Uani 1 1 d . . .
H44A H -0.2524 0.5061 0.3205 0.119 Uiso 1 1 calc R . .
H44B H -0.3062 0.4119 0.2795 0.119 Uiso 1 1 calc R . .
H44C H -0.2514 0.5194 0.2534 0.119 Uiso 1 1 calc 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Cu1 O2 160.52(13) . . ?
O1 Cu1 N1 91.35(13) . . ?
O2 Cu1 N1 82.12(13) . . ?
O1 Cu1 Cl1 89.32(9) . . ?
O2 Cu1 Cl1 97.19(9) . . ?
N1 Cu1 Cl1 179.31(11) . . ?
O1 Cu1 O4 92.25(12) . . ?
O2 Cu1 O4 104.68(13) . . ?
N1 Cu1 O4 80.71(12) . . ?
Cl1 Cu1 O4 99.42(8) . . ?
O1 Cu1 O3 78.62(10) . 3_666 ?
O2 Cu1 O3 82.22(11) . 3_666 ?
N1 Cu1 O3 80.82(11) . 3_666 ?
Cl1 Cu1 O3 99.16(7) . 3_666 ?
O4 Cu1 O3 159.16(10) . 3_666 ?
O9 Cu2 O1 166.78(14) . . ?
O9 Cu2 O21 89.88(14) . . ?
O1 Cu2 O21 94.15(13) . . ?
O9 Cu2 N2 83.17(13) . . ?
O1 Cu2 N2 94.42(13) . . ?
O21 Cu2 N2 169.35(15) . . ?
O9 Cu2 O6 103.03(14) . . ?
O1 Cu2 O6 89.25(12) . . ?
O21 Cu2 O6 94.15(14) . . ?
N2 Cu2 O6 79.65(13) . . ?
O9 Cu2 Cl1 96.98(11) . . ?
O1 Cu2 Cl1 71.13(9) . . ?
O21 Cu2 Cl1 82.62(11) . . ?
N2 Cu2 Cl1 106.17(11) . . ?
O6 Cu2 Cl1 159.74(9) . . ?
Cu1 Cl1 Cu2 78.06(4) . . ?
C1 O1 Cu1 116.4(3) . . ?
C1 O1 Cu2 121.8(3) . . ?
Cu1 O1 Cu2 117.35(14) . . ?
O1 C1 C6 120.6(3) . . ?
O1 C1 C2 118.9(4) . . ?
C6 C1 C2 120.4(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C7 123.4(4) . . ?
C1 C2 C7 118.1(4) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 122(3) . . ?
C4 C3 H3 116(3) . . ?
O11 C4 C5 124.8(4) . . ?
O11 C4 C3 115.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5A 117(4) . . ?
C6 C5 H5A 122(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C12 121.6(4) . . ?
C1 C6 C12 118.8(4) . . ?
C2 C7 N1 110.6(3) . . ?
C2 C7 H7A 113(3) . . ?
N1 C7 H7A 104(3) . . ?
C2 C7 H7B 111(3) . . ?
N1 C7 H7B 108(3) . . ?
H7A C7 H7B 111(4) . . ?
C8 N1 C10 110.1(3) . . ?
C8 N1 C7 111.8(3) . . ?
C10 N1 C7 110.5(4) . . ?
C8 N1 Cu1 104.8(3) . . ?
C10 N1 Cu1 107.8(2) . . ?
C7 N1 Cu1 111.6(2) . . ?
N1 C8 C9 110.4(3) . . ?
N1 C8 H8A 104(3) . . ?
C9 C8 H8A 109(3) . . ?
N1 C8 H8B 113(3) . . ?
C9 C8 H8B 107(3) . . ?
H8A C8 H8B 113(4) . . ?
O3 C9 O2 123.0(5) . . ?
O3 C9 C8 119.6(4) . . ?
O2 C9 C8 117.3(4) . . ?
C9 O2 Cu1 115.6(3) . . ?
C11 C10 N1 113.5(3) . . ?
C11 C10 H10A 108(3) . . ?
N1 C10 H10A 113(3) . . ?
C11 C10 H10B 105(3) . . ?
N1 C10 H10B 107(3) . . ?
H10A C10 H10B 109(4) . . ?
O4 C11 O5 124.3(4) . . ?
O4 C11 C10 121.7(4) . . ?
O5 C11 C10 113.9(4) . . ?
C11 O4 Cu1 109.1(3) . . ?
C11 O5 H5 122(3) . . ?
N2 C12 C6 112.7(4) . . ?
N2 C12 H12A 110(3) . . ?
C6 C12 H12A 111(3) . . ?
N2 C12 H12B 106(3) . . ?
C6 C12 H12B 112(3) . . ?
H12A C12 H12B 104(4) . . ?
C13 N2 C15 109.6(3) . . ?
C13 N2 C12 110.9(4) . . ?
C15 N2 C12 111.8(4) . . ?
C13 N2 Cu2 109.9(3) . . ?
C15 N2 Cu2 102.9(3) . . ?
C12 N2 Cu2 111.4(3) . . ?
N2 C13 C14 112.2(4) . . ?
N2 C13 H13A 109(3) . . ?
C14 C13 H13A 104(3) . . ?
N2 C13 H13B 114(4) . . ?
C14 C13 H13B 104(4) . . ?
H13A C13 H13B 112(5) . . ?
O6 C14 O7 124.2(4) . . ?
O6 C14 C13 122.0(4) . . ?
O7 C14 C13 113.7(4) . . ?
C14 O6 Cu2 107.1(3) . . ?
C14 O7 H7 115(4) . . ?
N2 C15 C16 109.6(4) . . ?
N2 C15 H15A 104(3) . . ?
C16 C15 H15A 107(4) . . ?
N2 C15 H15B 116(3) . . ?
C16 C15 H15B 107(3) . . ?
H15A C15 H15B 113(5) . . ?
O10 C16 O9 123.4(4) . . ?
O10 C16 C15 119.8(4) . . ?
O9 C16 C15 116.7(4) . . ?
C16 O9 Cu2 114.0(3) . . ?
C4 O11 C17 117.3(4) . . ?
O11 C17 H17A 109.5 . . ?
O11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 O21 Cu2 123.4(3) . . ?
C21 O21 H21 116(5) . . ?
Cu2 O21 H21 114(5) . . ?
O21 C21 H21A 109.5 . . ?
O21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O21 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C41 O41 H41 104(5) . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O42 C42 H42A 109.5 . . ?
O42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O42 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O43 C43 H43A 109.5 . . ?
O43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O43 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 O44 H44 105(5) . . ?
O44 C44 H44A 109.5 . . ?
O44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O44 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Cu1 O1 1.933(3) . ?
Cu1 O2 1.941(3) . ?
Cu1 N1 2.085(3) . ?
Cu1 Cl1 2.2489(12) . ?
Cu1 O4 2.264(3) . ?
Cu1 O3 3.396(4) 3_666 ?
Cu2 O9 1.935(3) . ?
Cu2 O1 1.939(3) . ?
Cu2 O21 1.973(3) . ?
Cu2 N2 2.034(4) . ?
Cu2 O6 2.329(3) . ?
Cu2 Cl1 2.9345(14) . ?
O1 C1 1.351(5) . ?
C1 C6 1.395(6) . ?
C1 C2 1.406(5) . ?
C2 C3 1.382(6) . ?
C2 C7 1.483(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.93(5) . ?
C4 O11 1.378(5) . ?
C4 C5 1.381(6) . ?
C5 C6 1.392(6) . ?
C5 H5A 0.82(5) . ?
C6 C12 1.496(6) . ?
C7 N1 1.504(6) . ?
C7 H7A 0.91(5) . ?
C7 H7B 1.03(5) . ?
N1 C8 1.470(5) . ?
N1 C10 1.493(6) . ?
C8 C9 1.517(7) . ?
C8 H8A 0.91(5) . ?
C8 H8B 0.91(5) . ?
C9 O3 1.241(5) . ?
C9 O2 1.268(5) . ?
C10 C11 1.493(6) . ?
C10 H10A 0.85(5) . ?
C10 H10B 0.94(5) . ?
C11 O4 1.224(5) . ?
C11 O5 1.292(5) . ?
O5 H5 1.02(4) . ?
C12 N2 1.483(6) . ?
C12 H12A 1.00(5) . ?
C12 H12B 0.97(5) . ?
N2 C13 1.476(6) . ?
N2 C15 1.481(5) . ?
C13 C14 1.500(6) . ?
C13 H13A 0.99(5) . ?
C13 H13B 0.78(5) . ?
C14 O6 1.218(5) . ?
C14 O7 1.301(6) . ?
O7 H7 1.01(4) . ?
C15 C16 1.520(7) . ?
C15 H15A 0.85(6) . ?
C15 H15B 1.00(5) . ?
C16 O10 1.239(5) . ?
C16 O9 1.261(6) . ?
O11 C17 1.407(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O21 C21 1.388(7) . ?
O21 H21 0.84(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O41 C41 1.392(8) . ?
O41 H41 0.90(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O42 C42 1.507(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O43 C43 1.355(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O44 C44 1.420(7) . ?
O44 H44 0.93(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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
O5 H5 O44 1.02(4) 1.55(4) 2.544(5) 166(6) .
O7 H7 O42 1.01(4) 1.64(5) 2.604(6) 158(6) .
O21 H21 O3 0.84(4) 1.80(4) 2.617(4) 166(7) 3_666
O41 H41 O10 0.90(4) 1.80(4) 2.687(5) 173(7) .
O44 H44 O43 0.93(4) 1.74(4) 2.662(7) 172(7) 1_455
