#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2008806
loop_
_publ_author_name
'Shanmuga Sundara Raj, S.'
'Velmurugan, D.'
'Gunasekaran, K.'
'Fun, Hoong-Kun'
'Manonmani, J.'
'Kandaswamy, M.'
_publ_section_title
;{4,4'-Dimethyl-6'-morpholiniomethyl-6-mor-pholinomethyl-2,2'[1,2-ethanediylbis(iminomethylene)]diphenolato}copper(II)
 perchlorate dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1222
_journal_page_last               1224
_journal_paper_doi               10.1107/S0108270199005776
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C28 H41 N4 O4)] Cl O4, 2H2 O1'
_chemical_formula_moiety         'C28 H41 Cu1 N4 O4 1+, Cl O4 1-, 2H2 O'
_chemical_formula_sum            'C28 H45 Cl Cu N4 O10'
_chemical_formula_weight         696.67
_chemical_name_systematic
;
N,N' - Bis[2-hydroxy-3-morpholinomethyl)-5-methyl]benzyl
ethylenediamino copper(II) perchlorate. dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5460(10)
_cell_length_b                   14.2290(10)
_cell_length_c                   10.8070(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.44
_cell_volume                     1598.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ/2θ
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4742
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via ψ scans (Siemens, 1994)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.005(9)
_refine_ls_extinction_coef       0.0020(9)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.028
_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)+(0.0482P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                3821
_reflns_number_total             4093
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1413.cif
_cod_data_source_block           sha4
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008806
_cod_database_fobs_code          2008806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu 0.31972(2) 0.16551(2) -0.00847(2) 0.02953(9) Uani d . 1 . . Cu
Cl 0.46443(8) -0.05902(7) 0.25034(7) 0.0519(2) Uani d . 1 . . Cl
O1 0.13884(16) 0.17930(16) -0.00805(14) 0.0330(4) Uani d . 1 . . O
O2 0.35738(18) 0.24989(16) 0.13207(17) 0.0377(4) Uani d . 1 . . O
O3 0.0940(3) 0.56008(18) -0.2378(3) 0.0626(7) Uani d . 1 . . O
O4 0.2245(2) 0.10801(18) 0.57896(19) 0.0496(6) Uani d . 1 . . O
O5 0.3516(4) -0.0055(5) 0.2083(4) 0.132(2) Uani d . 1 . . O
O6 0.4417(6) -0.1551(4) 0.2758(5) 0.143(2) Uani d . 1 . . O
O7 0.5406(3) -0.0576(3) 0.1543(3) 0.0823(10) Uani d . 1 . . O
O8 0.5293(5) -0.0205(3) 0.3630(3) 0.1005(13) Uani d . 1 . . O
N1 0.0414(2) 0.38025(17) -0.1350(2) 0.0345(5) Uani d . 1 . . N
N2 0.2874(2) 0.06963(17) -0.1485(2) 0.0311(5) Uani d D 1 . . N
N3 0.5059(2) 0.13332(18) -0.0048(2) 0.0332(5) Uani d D 1 . . N
N4 0.2943(2) 0.24203(16) 0.40408(19) 0.0312(4) Uani d D 1 . . N
C1 -0.0100(3) 0.4080(2) -0.2640(3) 0.0464(7) Uani d . 1 . . C
H1A -0.0947 0.4353 -0.2670 0.056 Uiso calc R 1 . . H
H1B -0.0189 0.3527 -0.3173 0.056 Uiso calc R 1 . . H
C2 0.0760(4) 0.4778(3) -0.3128(4) 0.0586(9) Uani d . 1 . . C
H2A 0.1590 0.4489 -0.3148 0.070 Uiso calc R 1 . . H
H2B 0.0387 0.4949 -0.3981 0.070 Uiso calc R 1 . . H
C3 0.1479(4) 0.5343(3) -0.1129(4) 0.0648(10) Uani d . 1 . . C
H3A 0.1595 0.5902 -0.0608 0.078 Uiso calc R 1 . . H
H3B 0.2319 0.5063 -0.1122 0.078 Uiso calc R 1 . . H
C4 0.0631(4) 0.4655(2) -0.0586(3) 0.0504(8) Uani d . 1 . . C
H4A 0.1032 0.4489 0.0260 0.060 Uiso calc R 1 . . H
H4B -0.0190 0.4950 -0.0540 0.060 Uiso calc R 1 . . H
C5 -0.0490(3) 0.3177(2) -0.0847(3) 0.0373(6) Uani d . 1 . . C
H5A -0.1343 0.3453 -0.1002 0.045 Uiso calc R 1 . . H
H5B -0.0226 0.3117 0.0054 0.045 Uiso calc R 1 . . H
C6 -0.0540(2) 0.22191(19) -0.1437(2) 0.0320(5) Uani d . 1 . . C
C7 -0.1534(3) 0.1965(2) -0.2400(3) 0.0378(6) Uani d . 1 . . C
H7A -0.2223 0.2375 -0.2618 0.045 Uiso calc R 1 . . H
C8 -0.1532(3) 0.1123(2) -0.3042(3) 0.0391(6) Uani d . 1 . . C
C9 -0.2634(3) 0.0870(3) -0.4093(4) 0.0593(9) Uani d . 1 . . C
H9A -0.2965 0.1432 -0.4523 0.089 Uiso calc R 1 . . H
H9B -0.3305 0.0565 -0.3744 0.089 Uiso calc R 1 . . H
H9C -0.2325 0.0454 -0.4675 0.089 Uiso calc R 1 . . H
C10 -0.0472(3) 0.0539(2) -0.2734(2) 0.0367(6) Uani d . 1 . . C
H10A -0.0432 -0.0013 -0.3187 0.044 Uiso calc R 1 . . H
C11 0.0539(2) 0.07563(19) -0.1760(2) 0.0315(5) Uani d . 1 . . C
C12 0.0487(2) 0.1590(2) -0.10675(19) 0.0290(5) Uani d . 1 . . C
C13 0.1696(3) 0.0132(2) -0.1473(3) 0.0364(6) Uani d . 1 . . C
H13A 0.1727 -0.0156 -0.0654 0.044 Uiso calc R 1 . . H
H13B 0.1643 -0.0365 -0.2094 0.044 Uiso calc R 1 . . H
C14 0.4055(3) 0.0144(2) -0.1464(3) 0.0433(7) Uani d . 1 . . C
H14A 0.4041 -0.0172 -0.2261 0.052 Uiso calc R 1 . . H
H14B 0.4135 -0.0326 -0.0805 0.052 Uiso calc R 1 . . H
C15 0.5163(3) 0.0827(3) -0.1222(3) 0.0456(7) Uani d . 1 . . C
H15A 0.5975 0.0494 -0.1133 0.055 Uiso calc R 1 . . H
H15B 0.5118 0.1267 -0.1914 0.055 Uiso calc R 1 . . H
C16 0.5857(3) 0.2173(2) 0.0173(2) 0.0371(6) Uani d . 1 . . C
H16A 0.5517 0.2655 -0.0427 0.045 Uiso calc R 1 . . H
H16B 0.6724 0.2026 0.0047 0.045 Uiso calc R 1 . . H
C17 0.5895(2) 0.2541(2) 0.1491(2) 0.0314(5) Uani d . 1 . . C
C18 0.4730(2) 0.26899(18) 0.1944(2) 0.0309(5) Uani d . 1 . . C
C19 0.4838(3) 0.30767(18) 0.3170(2) 0.0311(5) Uani d . 1 . . C
C20 0.6037(3) 0.3250(2) 0.3894(2) 0.0358(6) Uani d . 1 . . C
H20A 0.6079 0.3484 0.4703 0.043 Uiso calc R 1 . . H
C21 0.7169(3) 0.3084(2) 0.3444(3) 0.0378(6) Uani d . 1 . . C
C22 0.8469(3) 0.3265(3) 0.4246(3) 0.0570(9) Uani d . 1 . . C
H22A 0.9124 0.3247 0.3728 0.085 Uiso calc R 1 . . H
H22B 0.8640 0.2790 0.4883 0.085 Uiso calc R 1 . . H
H22C 0.8466 0.3871 0.4635 0.085 Uiso calc R 1 . . H
C23 0.7071(3) 0.2727(2) 0.2237(3) 0.0363(6) Uani d . 1 . . C
H23A 0.7821 0.2609 0.1918 0.044 Uiso calc R 1 . . H
C24 0.3642(3) 0.32877(19) 0.3699(3) 0.0347(5) Uani d . 1 . . C
H24A 0.3061 0.3651 0.3089 0.042 Uiso calc R 1 . . H
H24B 0.3872 0.3673 0.4444 0.042 Uiso calc R 1 . . H
C25 0.2098(3) 0.2665(2) 0.4978(2) 0.0392(6) Uani d . 1 . . C
H25A 0.1486 0.3144 0.4628 0.047 Uiso calc R 1 . . H
H25B 0.2621 0.2921 0.5727 0.047 Uiso calc R 1 . . H
C26 0.1385(3) 0.1819(3) 0.5323(3) 0.0459(8) Uani d . 1 . . C
H26A 0.0878 0.1992 0.5958 0.055 Uiso calc R 1 . . H
H26B 0.0799 0.1600 0.4590 0.055 Uiso calc R 1 . . H
C27 0.3005(4) 0.0816(2) 0.4868(3) 0.0523(8) Uani d . 1 . . C
H27A 0.2444 0.0602 0.4115 0.063 Uiso calc R 1 . . H
H27B 0.3567 0.0299 0.5186 0.063 Uiso calc R 1 . . H
C28 0.3810(3) 0.1634(3) 0.4544(3) 0.0425(6) Uani d . 1 . . C
H28A 0.4391 0.1839 0.5288 0.051 Uiso calc R 1 . . H
H28B 0.4320 0.1440 0.3921 0.051 Uiso calc R 1 . . H
O1W -0.0875(2) 0.7092(2) -0.22063(19) 0.0518(6) Uani d D 1 . . O
O2W 0.2783(3) 0.28492(18) -0.1770(2) 0.0471(6) Uani d D 1 . . O
H1W1 -0.052(4) 0.652(2) -0.230(4) 0.068(14) Uiso d D 1 . . H
H2W1 -0.126(4) 0.696(4) -0.158(3) 0.078(14) Uiso d D 1 . . H
H2W2 0.210(3) 0.311(3) -0.154(3) 0.052(11) Uiso d D 1 . . H
H1W2 0.345(4) 0.325(3) -0.170(4) 0.075(15) Uiso d D 1 . . H
H1N2 0.280(3) 0.099(2) -0.222(2) 0.028(7) Uiso d D 1 . . H
H1N3 0.536(3) 0.096(2) 0.057(3) 0.039(8) Uiso d D 1 . . H
H1N4 0.245(3) 0.227(3) 0.333(3) 0.049(10) Uiso d D 1 . . H
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_publ_flag
O1 Cu O2 90.38(8) y
O1 Cu N3 172.59(10) y
O2 Cu N3 93.21(8) y
O1 Cu N2 91.67(9) y
O2 Cu N2 175.89(10) y
N3 Cu N2 84.35(9) y
O8 Cl O7 112.1(3) ?
O8 Cl O5 109.1(3) ?
O7 Cl O5 107.8(2) ?
O8 Cl O6 106.3(3) ?
O7 Cl O6 106.9(3) ?
O5 Cl O6 114.7(4) ?
C12 O1 Cu 123.35(14) ?
C18 O2 Cu 125.57(17) ?
C2 O3 C3 108.8(3) ?
C26 O4 C27 110.2(2) ?
C1 N1 C4 108.2(3) ?
C1 N1 C5 110.9(2) ?
C4 N1 C5 110.0(2) ?
C14 N2 C13 114.8(2) ?
C14 N2 Cu 108.29(17) ?
C13 N2 Cu 113.21(18) ?
C14 N2 H1N2 102.3(19) ?
C13 N2 H1N2 108.5(19) ?
Cu N2 H1N2 109(2) ?
C16 N3 C15 114.5(2) ?
C16 N3 Cu 110.59(18) ?
C15 N3 Cu 107.94(17) ?
C16 N3 H1N3 105(2) ?
C15 N3 H1N3 107(2) ?
Cu N3 H1N3 112(2) ?
C28 N4 C25 109.1(2) ?
C28 N4 C24 114.0(2) ?
C25 N4 C24 110.2(2) ?
C28 N4 H1N4 112(3) ?
C25 N4 H1N4 108(2) ?
C24 N4 H1N4 103(3) ?
N1 C1 C2 111.5(3) ?
N1 C1 H1A 109.3 ?
C2 C1 H1A 109.3 ?
N1 C1 H1B 109.3 ?
C2 C1 H1B 109.3 ?
H1A C1 H1B 108.0 ?
O3 C2 C1 112.1(3) ?
O3 C2 H2A 109.2 ?
C1 C2 H2A 109.2 ?
O3 C2 H2B 109.2 ?
C1 C2 H2B 109.2 ?
H2A C2 H2B 107.9 ?
O3 C3 C4 111.6(3) ?
O3 C3 H3A 109.3 ?
C4 C3 H3A 109.3 ?
O3 C3 H3B 109.3 ?
C4 C3 H3B 109.3 ?
H3A C3 H3B 108.0 ?
N1 C4 C3 111.4(3) ?
N1 C4 H4A 109.4 ?
C3 C4 H4A 109.4 ?
N1 C4 H4B 109.4 ?
C3 C4 H4B 109.4 ?
H4A C4 H4B 108.0 ?
N1 C5 C6 111.7(2) ?
N1 C5 H5A 109.3 ?
C6 C5 H5A 109.3 ?
N1 C5 H5B 109.3 ?
C6 C5 H5B 109.3 ?
H5A C5 H5B 107.9 ?
C7 C6 C12 119.4(3) ?
C7 C6 C5 121.3(2) ?
C12 C6 C5 119.1(2) ?
C8 C7 C6 122.2(3) ?
C8 C7 H7A 118.9 ?
C6 C7 H7A 118.9 ?
C7 C8 C10 117.9(2) ?
C7 C8 C9 120.8(3) ?
C10 C8 C9 121.2(3) ?
C8 C9 H9A 109.5 ?
C8 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C8 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C8 C10 C11 121.8(3) ?
C8 C10 H10A 119.1 ?
C11 C10 H10A 119.1 ?
C10 C11 C12 119.5(2) ?
C10 C11 C13 120.9(2) ?
C12 C11 C13 119.5(2) ?
O1 C12 C11 121.4(2) ?
O1 C12 C6 119.9(3) ?
C11 C12 C6 118.8(2) ?
N2 C13 C11 109.4(2) ?
N2 C13 H13A 109.8 ?
C11 C13 H13A 109.8 ?
N2 C13 H13B 109.8 ?
C11 C13 H13B 109.8 ?
H13A C13 H13B 108.2 ?
N2 C14 C15 106.7(3) ?
N2 C14 H14A 110.4 ?
C15 C14 H14A 110.4 ?
N2 C14 H14B 110.4 ?
C15 C14 H14B 110.4 ?
H14A C14 H14B 108.6 ?
N3 C15 C14 107.1(2) ?
N3 C15 H15A 110.3 ?
C14 C15 H15A 110.3 ?
N3 C15 H15B 110.3 ?
C14 C15 H15B 110.3 ?
H15A C15 H15B 108.5 ?
N3 C16 C17 111.2(2) ?
N3 C16 H16A 109.4 ?
C17 C16 H16A 109.4 ?
N3 C16 H16B 109.4 ?
C17 C16 H16B 109.4 ?
H16A C16 H16B 108.0 ?
C23 C17 C18 120.9(2) ?
C23 C17 C16 119.6(2) ?
C18 C17 C16 119.5(2) ?
O2 C18 C17 125.1(2) ?
O2 C18 C19 118.5(2) ?
C17 C18 C19 116.4(2) ?
C20 C19 C18 120.9(3) ?
C20 C19 C24 119.5(2) ?
C18 C19 C24 119.6(2) ?
C21 C20 C19 121.9(2) ?
C21 C20 H20A 119.0 ?
C19 C20 H20A 119.0 ?
C20 C21 C23 117.5(2) ?
C20 C21 C22 121.5(3) ?
C23 C21 C22 121.1(3) ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C17 C23 C21 122.3(3) ?
C17 C23 H23A 118.8 ?
C21 C23 H23A 118.8 ?
C19 C24 N4 113.9(2) ?
C19 C24 H24A 108.8 ?
N4 C24 H24A 108.8 ?
C19 C24 H24B 108.8 ?
N4 C24 H24B 108.8 ?
H24A C24 H24B 107.7 ?
N4 C25 C26 111.2(3) ?
N4 C25 H25A 109.4 ?
C26 C25 H25A 109.4 ?
N4 C25 H25B 109.4 ?
C26 C25 H25B 109.4 ?
H25A C25 H25B 108.0 ?
O4 C26 C25 111.4(3) ?
O4 C26 H26A 109.4 ?
C25 C26 H26A 109.4 ?
O4 C26 H26B 109.4 ?
C25 C26 H26B 109.4 ?
H26A C26 H26B 108.0 ?
O4 C27 C28 111.1(3) ?
O4 C27 H27A 109.4 ?
C28 C27 H27A 109.4 ?
O4 C27 H27B 109.4 ?
C28 C27 H27B 109.4 ?
H27A C27 H27B 108.0 ?
N4 C28 C27 109.2(2) ?
N4 C28 H28A 109.8 ?
C27 C28 H28A 109.8 ?
N4 C28 H28B 109.8 ?
C27 C28 H28B 109.8 ?
H28A C28 H28B 108.3 ?
H1W1 O1W H2W1 99(4) ?
H2W2 O2W H1W2 112(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 1.918(2) y
Cu O2 . 1.924(2) y
Cu N3 . 2.010(2) y
Cu N2 . 2.023(2) y
Cl O8 . 1.403(3) y
Cl O7 . 1.416(3) y
Cl O5 . 1.421(4) y
Cl O6 . 1.423(5) y
O1 C12 . 1.335(3) ?
O2 C18 . 1.317(3) ?
O3 C2 . 1.418(5) ?
O3 C3 . 1.422(5) ?
O4 C26 . 1.424(4) ?
O4 C27 . 1.431(4) ?
N1 C1 . 1.461(4) ?
N1 C4 . 1.464(4) ?
N1 C5 . 1.473(4) ?
N2 C14 . 1.470(4) ?
N2 C13 . 1.481(4) ?
N2 H1N2 . 0.90(2) ?
N3 C16 . 1.458(4) ?
N3 C15 . 1.479(3) ?
N3 H1N3 . 0.86(2) ?
N4 C28 . 1.488(4) ?
N4 C25 . 1.499(3) ?
N4 C24 . 1.515(3) ?
N4 H1N4 . 0.87(2) ?
C1 C2 . 1.500(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.511(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.501(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.394(3) ?
C6 C12 . 1.410(4) ?
C7 C8 . 1.385(4) ?
C7 H7A . 0.9300 ?
C8 C10 . 1.387(4) ?
C8 C9 . 1.524(4) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.400(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.408(4) ?
C11 C13 . 1.499(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.509(5) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.511(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C23 . 1.385(4) ?
C17 C18 . 1.414(4) ?
C18 C19 . 1.421(3) ?
C19 C20 . 1.392(4) ?
C19 C24 . 1.500(4) ?
C20 C21 . 1.383(4) ?
C20 H20A . 0.9300 ?
C21 C23 . 1.388(4) ?
C21 C22 . 1.514(4) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9300 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.499(5) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.516(5) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
O1W H1W1 . 0.90(3) ?
O1W H2W1 . 0.86(3) ?
O2W H2W2 . 0.88(3) ?
O2W H1W2 . 0.90(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O3 1_555 0.91(3) 2.03(4) 2.885(4) 156(4) yes
O2W H2W2 N1 1_555 0.88(3) 2.07(3) 2.945(4) 169(3) yes
N3 H1N3 O7 1_555 0.87(3) 2.42(3) 3.203(5) 150(3) yes
N2 H1N2 O4 1_554 0.89(2) 2.14(2) 2.958(3) 154(3) yes
O2W H1W2 O7 2_655 0.90(4) 2.05(4) 2.927(5) 165(4) yes
N4 H1N4 O1W 2_545 0.88(3) 1.90(3) 2.728(3) 156(3) yes
O1W H2W1 O1 2_555 0.87(4) 1.84(3) 2.652(3) 156(4) yes
