#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016913.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_2016913
loop_
_publ_author_name
'Zhang, Shuo'
'Hu, Ning-Hai'
_publ_section_title
;Poly[[diaqua-μ-4,4'-bipyridine-dinitratodi-μ-<small>L</small>-tyrosinato-dicopper(II)]:
 a chiral two-dimensional coordination polymer
;
_journal_coeditor_code           BG3088
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m7
_journal_page_last               m9
_journal_paper_doi               10.1107/S0108270108038985
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 (C9 H10 N O3)2 (N O3)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C28 H32 Cu2 N6 O14'
_chemical_formula_sum            'C28 H32 Cu2 N6 O14'
_chemical_formula_weight         803.68
_chemical_name_systematic
Poly[[diaqua-μ-4,4'-bipyridine-dinitratodi-μ-L-tyrosinato-diaquadicopper(II)]
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.150(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6075(13)
_cell_length_b                   22.281(4)
_cell_length_c                   9.8205(16)
_cell_measurement_reflns_used    4737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.37
_cell_volume                     1581.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8422
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.873
_refine_ls_abs_structure_details 'Flack (1983), with 2506 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0889P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                5003
_reflns_number_total             5584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg3088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016913
_cod_database_fobs_code          2016913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_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
Cu Cu1 0.65447(8) -0.074095(19) 0.03002(6) 0.03088(18) Uani d . 1 . .
Cu Cu2 0.64748(9) -0.14898(2) 0.52764(6) 0.03256(19) Uani d . 1 . .
O O1W 0.3519(6) -0.0347(2) 0.0291(5) 0.0537(11) Uani d . 1 . .
H H1W 0.2866 -0.0516 0.0860 0.064 Uiso d . 1 . .
H H2W 0.2708 -0.0306 -0.0534 0.064 Uiso d . 1 . .
O O2W 0.3137(7) -0.1796(2) 0.5268(6) 0.0606(13) Uani d . 1 . .
H H3W 0.2491 -0.1625 0.5734 0.073 Uiso d . 1 . .
H H4W 0.2502 -0.1749 0.4368 0.073 Uiso d . 1 . .
O O1 0.6762(5) -0.10763(18) 0.2227(4) 0.0334(8) Uani d . 1 . .
O O2 0.5688(5) -0.18057(17) 0.3307(4) 0.0333(8) Uani d . 1 . .
O O3 1.0203(7) -0.4124(2) 0.2408(6) 0.0641(13) Uani d . 1 . .
H H3 0.9791 -0.4493 0.2326 0.077 Uiso d . 1 . .
O O4 0.6594(6) -0.11945(16) 0.7187(4) 0.0341(9) Uani d . 1 . .
O O5 0.6068(6) -0.04034(17) 0.8366(4) 0.0352(9) Uani d . 1 . .
O O6 0.5628(7) 0.22702(19) 0.2812(5) 0.0599(11) Uani d . 1 . .
H H6A 0.6072 0.2557 0.3403 0.072 Uiso d . 1 . .
O O7 0.9706(6) -0.1209(3) 0.0535(5) 0.0673(15) Uani d . 1 . .
O O8 1.1001(8) -0.1743(3) 0.2412(8) 0.0839(19) Uani d . 1 . .
O O9 1.1833(7) -0.0821(2) 0.2309(6) 0.0644(13) Uani d . 1 . .
O O10 0.9665(9) -0.0804(3) 0.5561(7) 0.0867(12) Uani d . 1 . .
O O11 1.0682(9) -0.0326(3) 0.7594(7) 0.0867(12) Uani d . 1 . .
O O12 1.1989(8) -0.1120(4) 0.7213(7) 0.099(2) Uani d . 1 . .
N N1 0.7849(6) 0.0017(2) 0.1148(5) 0.0325(10) Uani d . 1 . .
N N2 1.2032(7) 0.2784(2) 0.3938(5) 0.0371(11) Uani d . 1 . .
N N3 0.5382(6) -0.1539(2) -0.0360(5) 0.0310(9) Uani d . 1 . .
H H3A 0.4461 -0.1496 -0.1192 0.037 Uiso calc R 1 . .
H H3B 0.6229 -0.1791 -0.0508 0.037 Uiso calc R 1 . .
N N4 0.5479(7) -0.0687(2) 0.4656(4) 0.0370(10) Uani d . 1 . .
H H4A 0.6038 -0.0536 0.4048 0.044 Uiso calc R 1 . .
H H4B 0.4261 -0.0716 0.4184 0.044 Uiso calc R 1 . .
N N5 1.0848(7) -0.1252(3) 0.1757(7) 0.0527(15) Uani d . 1 . .
N N6 1.0791(7) -0.0751(3) 0.6782(6) 0.0542(14) Uani d . 1 . .
C C1 0.7881(13) 0.0209(3) 0.2439(8) 0.076(2) Uani d . 1 . .
H H1 0.7375 -0.0038 0.2983 0.092 Uiso calc R 1 . .
C C2 0.8616(13) 0.0753(3) 0.3024(8) 0.076(2) Uani d . 1 . .
H H2 0.8581 0.0865 0.3927 0.092 Uiso calc R 1 . .
C C3 0.9385(7) 0.1119(3) 0.2273(6) 0.0333(12) Uani d . 1 . .
C C4 0.9382(11) 0.0923(3) 0.0942(6) 0.0544(19) Uani d . 1 . .
H H4 0.9902 0.1160 0.0388 0.065 Uiso calc R 1 . .
C C5 0.8613(10) 0.0378(3) 0.0432(6) 0.0524(17) Uani d . 1 . .
H H5 0.8632 0.0257 -0.0469 0.063 Uiso calc R 1 . .
C C6 1.1788(10) 0.2348(3) 0.4811(7) 0.0469(15) Uani d . 1 . .
H H6 1.2239 0.2407 0.5797 0.056 Uiso calc R 1 . .
C C7 1.0896(10) 0.1815(3) 0.4301(7) 0.0459(15) Uani d . 1 . .
H H7 1.0761 0.1525 0.4942 0.055 Uiso calc R 1 . .
C C8 1.0201(8) 0.1711(2) 0.2842(6) 0.0319(11) Uani d . 1 . .
C C9 1.0389(8) 0.2170(2) 0.1946(6) 0.0421(13) Uani d . 1 . .
H H9 0.9921 0.2125 0.0957 0.050 Uiso calc R 1 . .
C C10 1.1284(8) 0.2700(2) 0.2533(6) 0.0373(12) Uani d . 1 . .
H H10 1.1361 0.3008 0.1916 0.045 Uiso calc R 1 . .
C C11 0.5793(7) -0.1544(3) 0.2209(5) 0.0273(10) Uani d . 1 . .
C C12 0.4648(7) -0.1786(2) 0.0739(5) 0.0295(10) Uani d . 1 . .
H H12 0.3428 -0.1600 0.0550 0.035 Uiso calc R 1 . .
C C13 0.4278(8) -0.2456(3) 0.0658(6) 0.0355(13) Uani d . 1 . .
H H13A 0.3535 -0.2544 0.1276 0.043 Uiso calc R 1 . .
H H13B 0.3527 -0.2548 -0.0314 0.043 Uiso calc R 1 . .
C C14 0.5901(7) -0.2881(2) 0.1050(5) 0.0347(11) Uani d . 1 . .
C C15 0.5558(8) -0.3495(3) 0.1026(6) 0.0401(14) Uani d . 1 . .
H H15 0.4336 -0.3626 0.0722 0.048 Uiso calc R 1 . .
C C16 0.6930(9) -0.3917(3) 0.1429(6) 0.0446(13) Uani d . 1 . .
H H16 0.6638 -0.4323 0.1370 0.054 Uiso calc R 1 . .
C C17 0.8755(9) -0.3732(3) 0.1924(6) 0.0461(13) Uani d . 1 . .
C C18 0.9170(9) -0.3136(3) 0.1911(7) 0.0477(14) Uani d . 1 . .
H H18 1.0398 -0.3011 0.2195 0.057 Uiso calc R 1 . .
C C19 0.7735(7) -0.2710(2) 0.1467(6) 0.0383(11) Uani d . 1 . .
H H19 0.8030 -0.2306 0.1455 0.046 Uiso calc R 1 . .
C C20 0.6144(7) -0.0656(3) 0.7252(5) 0.0292(11) Uani d . 1 . .
C C21 0.5769(7) -0.0273(2) 0.5900(5) 0.0295(10) Uani d . 1 . .
H H21 0.6911 -0.0051 0.5987 0.035 Uiso calc R 1 . .
C C22 0.4230(9) 0.0195(3) 0.5660(7) 0.0388(14) Uani d . 1 . .
H H22A 0.3063 0.0015 0.5115 0.047 Uiso calc R 1 . .
H H22B 0.4129 0.0318 0.6581 0.047 Uiso calc R 1 . .
C C23 0.4578(8) 0.0741(2) 0.4873(6) 0.0388(12) Uani d . 1 . .
C C24 0.5572(10) 0.1221(3) 0.5660(6) 0.0493(16) Uani d . 1 . .
H H24 0.6009 0.1195 0.6655 0.059 Uiso calc R 1 . .
C C25 0.5922(10) 0.1736(3) 0.4995(7) 0.0515(15) Uani d . 1 . .
H H25 0.6569 0.2054 0.5536 0.062 Uiso calc R 1 . .
C C26 0.5290(9) 0.1770(2) 0.3501(6) 0.0446(13) Uani d . 1 . .
C C27 0.4357(9) 0.1295(3) 0.2729(6) 0.0483(14) Uani d . 1 . .
H H27 0.3966 0.1314 0.1734 0.058 Uiso calc R 1 . .
C C28 0.3982(8) 0.0787(2) 0.3395(6) 0.0427(13) Uani d . 1 . .
H H28 0.3322 0.0472 0.2845 0.051 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu1 O1 1_554 . 174.40(16) ?
O5 Cu1 N3 1_554 . 95.56(17) ?
O1 Cu1 N3 . . 82.66(17) ?
O5 Cu1 N1 1_554 . 89.84(17) ?
O1 Cu1 N1 . . 92.16(17) ?
N3 Cu1 N1 . . 174.20(19) ?
O5 Cu1 O1W 1_554 . 88.24(17) ?
O1 Cu1 O1W . . 86.45(16) ?
N3 Cu1 O1W . . 89.85(17) ?
N1 Cu1 O1W . . 92.44(17) ?
O5 Cu1 O7 1_554 . 97.35(16) ?
O1 Cu1 O7 . . 87.93(16) ?
N3 Cu1 O7 . . 88.59(19) ?
N1 Cu1 O7 . . 88.62(18) ?
O1W Cu1 O7 . . 174.32(17) ?
N4 Cu2 O4 . . 83.68(16) ?
N4 Cu2 O2 . . 92.92(16) ?
O4 Cu2 O2 . . 165.53(17) ?
N4 Cu2 N2 . 2_746 168.4(2) ?
O4 Cu2 N2 . 2_746 92.94(17) ?
O2 Cu2 N2 . 2_746 92.99(18) ?
N4 Cu2 O2W . . 87.51(19) ?
O4 Cu2 O2W . . 81.20(16) ?
O2 Cu2 O2W . . 84.61(16) ?
N2 Cu2 O2W 2_746 . 102.99(19) ?
N4 Cu2 O10 . . 76.9(2) ?
O4 Cu2 O10 . . 86.63(17) ?
O2 Cu2 O10 . . 106.35(17) ?
N2 Cu2 O10 2_746 . 91.9(2) ?
O2W Cu2 O10 . . 161.19(17) ?
H1W O1W H2W . . 104.4 ?
H3W O2W H4W . . 105.0 ?
C11 O1 Cu1 . . 114.6(3) ?
C11 O2 Cu2 . . 126.8(3) ?
C17 O3 H3 . . 109.9 ?
C20 O4 Cu2 . . 115.9(3) ?
C20 O5 Cu1 . 1_556 129.0(4) ?
C26 O6 H6A . . 111.5 ?
C5 N1 C1 . . 115.6(5) ?
C5 N1 Cu1 . . 122.5(4) ?
C1 N1 Cu1 . . 121.8(4) ?
C10 N2 C6 . . 117.2(5) ?
C10 N2 Cu2 . 2_756 121.7(4) ?
C6 N2 Cu2 . 2_756 121.1(4) ?
C12 N3 Cu1 . . 109.0(3) ?
C12 N3 H3A . . 109.9 ?
Cu1 N3 H3A . . 109.9 ?
C12 N3 H3B . . 109.9 ?
Cu1 N3 H3B . . 109.9 ?
H3A N3 H3B . . 108.3 ?
C21 N4 Cu2 . . 111.4(3) ?
C21 N4 H4A . . 109.3 ?
Cu2 N4 H4A . . 109.3 ?
C21 N4 H4B . . 109.3 ?
Cu2 N4 H4B . . 109.3 ?
H4A N4 H4B . . 108.0 ?
O9 N5 O8 . . 120.4(6) ?
O9 N5 O7 . . 120.5(6) ?
O8 N5 O7 . . 119.0(7) ?
O12 N6 O10 . . 119.6(7) ?
O12 N6 O11 . . 119.0(6) ?
O10 N6 O11 . . 121.4(7) ?
N1 C1 C2 . . 124.2(6) ?
N1 C1 H1 . . 117.9 ?
C2 C1 H1 . . 117.9 ?
C3 C2 C1 . . 119.4(6) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 116.9(5) ?
C2 C3 C8 . . 122.1(5) ?
C4 C3 C8 . . 121.0(5) ?
C5 C4 C3 . . 120.1(6) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
N1 C5 C4 . . 123.7(6) ?
N1 C5 H5 . . 118.1 ?
C4 C5 H5 . . 118.1 ?
N2 C6 C7 . . 122.6(6) ?
N2 C6 H6 . . 118.7 ?
C7 C6 H6 . . 118.7 ?
C6 C7 C8 . . 120.4(6) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C9 . . 116.8(5) ?
C7 C8 C3 . . 121.2(5) ?
C9 C8 C3 . . 121.9(5) ?
C10 C9 C8 . . 119.7(5) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
N2 C10 C9 . . 123.0(5) ?
N2 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
O2 C11 O1 . . 124.2(4) ?
O2 C11 C12 . . 118.6(5) ?
O1 C11 C12 . . 117.2(4) ?
N3 C12 C13 . . 115.9(4) ?
N3 C12 C11 . . 109.1(4) ?
C13 C12 C11 . . 115.9(4) ?
N3 C12 H12 . . 104.9 ?
C13 C12 H12 . . 104.9 ?
C11 C12 H12 . . 104.9 ?
C14 C13 C12 . . 118.8(5) ?
C14 C13 H13A . . 107.6 ?
C12 C13 H13A . . 107.6 ?
C14 C13 H13B . . 107.6 ?
C12 C13 H13B . . 107.6 ?
H13A C13 H13B . . 107.1 ?
C19 C14 C15 . . 116.3(5) ?
C19 C14 C13 . . 125.1(5) ?
C15 C14 C13 . . 118.6(5) ?
C16 C15 C14 . . 123.2(6) ?
C16 C15 H15 . . 118.4 ?
C14 C15 H15 . . 118.4 ?
C15 C16 C17 . . 119.4(5) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
C18 C17 O3 . . 117.3(6) ?
C18 C17 C16 . . 119.7(6) ?
O3 C17 C16 . . 123.0(5) ?
C17 C18 C19 . . 119.9(6) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C14 C19 C18 . . 121.4(5) ?
C14 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
O4 C20 O5 . . 124.3(5) ?
O4 C20 C21 . . 118.0(5) ?
O5 C20 C21 . . 117.6(5) ?
N4 C21 C22 . . 112.6(4) ?
N4 C21 C20 . . 107.8(4) ?
C22 C21 C20 . . 116.2(4) ?
N4 C21 H21 . . 106.5 ?
C22 C21 H21 . . 106.5 ?
C20 C21 H21 . . 106.5 ?
C23 C22 C21 . . 112.4(5) ?
C23 C22 H22A . . 109.1 ?
C21 C22 H22A . . 109.1 ?
C23 C22 H22B . . 109.1 ?
C21 C22 H22B . . 109.1 ?
H22A C22 H22B . . 107.9 ?
C28 C23 C24 . . 118.0(5) ?
C28 C23 C22 . . 123.0(5) ?
C24 C23 C22 . . 119.0(5) ?
C25 C24 C23 . . 121.5(5) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C24 C25 C26 . . 119.1(6) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
O6 C26 C27 . . 120.2(5) ?
O6 C26 C25 . . 120.5(5) ?
C27 C26 C25 . . 119.3(5) ?
C26 C27 C28 . . 121.4(5) ?
C26 C27 H27 . . 119.3 ?
C28 C27 H27 . . 119.3 ?
C27 C28 C23 . . 120.5(5) ?
C27 C28 H28 . . 119.7 ?
C23 C28 H28 . . 119.7 ?
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
Cu1 O5 1_554 1.968(4) y
Cu1 O1 . 1.993(4) y
Cu1 N3 . 2.002(5) y
Cu1 N1 . 2.004(4) y
Cu1 O1W . 2.461(4) y
Cu1 O7 . 2.565(5) y
Cu2 N4 . 1.964(5) y
Cu2 O4 . 1.964(4) y
Cu2 O2 . 1.968(4) y
Cu2 N2 2_746 1.989(5) y
Cu2 O2W . 2.627(5) y
Cu2 O10 . 2.808(7) y
O1W H1W . 0.9347 ?
O1W H2W . 0.8568 ?
O2W H3W . 0.8582 ?
O2W H4W . 0.8712 ?
O1 C11 . 1.274(7) ?
O2 C11 . 1.251(6) ?
O3 C17 . 1.369(7) ?
O3 H3 . 0.8749 ?
O4 C20 . 1.255(7) ?
O5 C20 . 1.248(6) ?
O5 Cu1 1_556 1.968(4) ?
O6 C26 . 1.369(7) ?
O6 H6A . 0.8586 ?
O7 N5 . 1.247(7) ?
O8 N5 . 1.256(8) ?
O9 N5 . 1.235(8) ?
O10 N6 . 1.243(8) ?
O11 N6 . 1.257(9) ?
O12 N6 . 1.202(8) ?
N1 C5 . 1.316(8) ?
N1 C1 . 1.332(8) ?
N2 C10 . 1.332(7) ?
N2 C6 . 1.347(8) ?
N2 Cu2 2_756 1.989(5) ?
N3 C12 . 1.468(6) ?
N3 H3A . 0.9000 ?
N3 H3B . 0.9000 ?
N4 C21 . 1.492(6) ?
N4 H4A . 0.9000 ?
N4 H4B . 0.9000 ?
C1 C2 . 1.382(9) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.350(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.378(8) ?
C3 C8 . 1.489(6) ?
C4 C5 . 1.372(9) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.381(8) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.383(8) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.386(8) ?
C9 C10 . 1.394(7) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.532(6) ?
C12 C13 . 1.516(8) ?
C12 H12 . 0.9800 ?
C13 C14 . 1.508(8) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C19 . 1.379(7) ?
C14 C15 . 1.393(8) ?
C15 C16 . 1.367(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.383(9) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.368(9) ?
C18 C19 . 1.409(8) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.529(7) ?
C21 C22 . 1.530(7) ?
C21 H21 . 0.9800 ?
C22 C23 . 1.508(8) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C28 . 1.383(7) ?
C23 C24 . 1.396(9) ?
C24 C25 . 1.386(9) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.396(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.365(8) ?
C27 C28 . 1.381(8) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
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
O3 H3 O11 2_746 0.87 1.90 2.761(9) 169 y
O6 H6A O2W 2_656 0.86 1.91 2.768(7) 175 y
O1W H1W O9 1_455 0.93 1.95 2.876(7) 171 y
O1W H2W O11 1_454 0.86 2.00 2.849(8) 172 y
O2W H4W O8 1_455 0.87 1.90 2.772(8) 173 y
O2W H3W O12 1_455 0.86 1.97 2.779(8) 157 y
N3 H3A O12 1_454 0.90 2.20 3.063(7) 159 y
N4 H4A O1 . 0.90 2.36 2.974(6) 126 y
N4 H4B O9 1_455 0.90 2.18 3.018(7) 155 y
