#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/68/2016814.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_2016814
loop_
_publ_author_name
'Dai, Yu-Mei'
'Tang, En'
'Huang, Jin-Feng'
'Yang, Qiu-Yan'
_publ_section_title
;Poly[[sesqui[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene-κ²N:N'](carbonato-κ²O,O')copper(II)]
 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
;
_journal_coeditor_code           HJ3087
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m349
_journal_page_last               m352
_journal_paper_doi               10.1107/S0108270108028722
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C O3) (C14 H14 N4)1.5] , 0.5C14 H14 N4 , 5H2 O'
_chemical_formula_moiety         'C22 H21 Cu N6 O3 , 0.5C14 H14 N4 , 5H2 O'
_chemical_formula_sum            'C29 H38 Cu N8 O8'
_chemical_formula_weight         690.22
_chemical_name_systematic
;Poly[(carbonato-κ²O,O')bis[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene-κ²N:N']copper(II)
1,4-bis(imidazol-1-ylmethyl)benzene
 hemisolvate pentahydrate]
;
_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                103.759(15)
_cell_angle_beta                 98.726(12)
_cell_angle_gamma                118.767(9)
_cell_formula_units_Z            2
_cell_length_a                   12.2286(2)
_cell_length_b                   12.4976(7)
_cell_length_c                   12.951
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.11
_cell_volume                     1600.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
'SAINT (Siemens, 1994) and XPREP in SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12466
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  .963
_exptl_absorpt_correction_T_min  .875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.707
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.5166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                5723
_reflns_number_total             7352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3087.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016814
_cod_database_fobs_code          2016814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu Cu1 -0.11200(8) -0.28708(6) 0.48515(6) 0.0453(3) Uani d D 1
N N1 -0.3282(5) -0.0384(5) 0.9232(4) 0.0725(12) Uani d . 1
N N2 -0.4264(4) -0.2533(4) 0.8619(3) 0.0557(9) Uani d . 1
N N3 0.0714(5) -0.1632(4) 0.6140(4) 0.0424(11) Uani d D 1
N N4 0.2303(3) 0.0233(3) 0.7483(3) 0.0415(7) Uani d . 1
N N5 0.8359(3) 0.5612(3) 0.5314(3) 0.0428(7) Uani d . 1
N N6 0.8253(3) 0.4506(3) 0.6415(3) 0.0463(8) Uani d . 1
N N7 -0.2950(3) -0.1077(3) 0.6222(3) 0.0433(7) Uani d . 1
N N8 -0.2250(3) -0.2319(3) 0.5537(3) 0.0430(7) Uani d . 1
O O1 -0.0943(4) -0.3591(3) 0.3383(3) 0.0674(9) Uani d . 1
O O1W -1.1623(9) -0.5795(8) 1.1702(8) 0.117(3) Uani d D 1
H H1WA -1.129(13) -0.616(11) 1.196(10) 0.140 Uiso d D 1
H H1WB -1.131(12) -0.506(7) 1.223(8) 0.140 Uiso d D 1
O O2 -0.0688(4) -0.1707(3) 0.3986(3) 0.0675(9) Uani d . 1
O O2W -0.9612(6) -0.6079(5) 0.9426(4) 0.1035(15) Uani d D 1
H H2WA -0.974(7) -0.667(5) 0.886(5) 0.124 Uiso d D 1
H H2WB -0.903(6) -0.536(4) 0.947(6) 0.124 Uiso d D 1
O O3 -0.0379(4) -0.2304(4) 0.2367(3) 0.0807(11) Uani d . 1
O O3W -0.0683(4) -0.1886(4) 0.8758(4) 0.0832(11) Uani d D 1
H H3WA -0.006(5) -0.200(6) 0.888(6) 0.100 Uiso d D 1
H H3WB -0.040(6) -0.120(5) 0.861(6) 0.100 Uiso d D 1
O O4W -0.0247(6) -0.0662(5) 0.1206(4) 0.0935(13) Uani d D 1
H H4WA -0.011(7) -0.097(7) 0.168(4) 0.112 Uiso d D 1
H H4WB -0.032(7) -0.111(6) 0.058(3) 0.112 Uiso d D 1
O O5W -1.1286(5) -0.7671(4) 1.0416(4) 0.0802(11) Uani d D 1
H H5WA -1.071(5) -0.714(5) 1.021(5) 0.096 Uiso d D 1
H H5WB -1.205(4) -0.838(4) 1.014(6) 0.096 Uiso d D 1
C C1 -0.3116(5) -0.1361(5) 0.9027(4) 0.0637(12) Uani d . 1
H H1A -0.2297 -0.1260 0.9148 0.076 Uiso calc R 1
C C2 -0.4582(7) -0.0946(6) 0.8938(5) 0.0736(15) Uani d . 1
H H2A -0.5000 -0.0489 0.8984 0.088 Uiso calc R 1
C C3 -0.5204(5) -0.2246(6) 0.8569(4) 0.0693(14) Uani d . 1
H H3A -0.6108 -0.2841 0.8325 0.083 Uiso calc R 1
C C4 -0.4431(7) -0.3818(6) 0.8307(5) 0.0818(17) Uani d . 1
H H4A -0.3635 -0.3732 0.8181 0.098 Uiso calc R 1
H H4B -0.5142 -0.4394 0.7609 0.098 Uiso calc R 1
C C5 -0.4728(5) -0.4436(4) 0.9190(4) 0.0592(12) Uani d . 1
C C6 -0.5981(5) -0.5073(5) 0.9264(4) 0.0653(13) Uani d . 1
H H6A -0.6656 -0.5127 0.8766 0.078 Uiso calc R 1
C C7 -0.3750(5) -0.4369(5) 0.9931(5) 0.0648(13) Uani d . 1
H H7A -0.2899 -0.3943 0.9893 0.078 Uiso calc R 1
C C8 0.1314(4) -0.0337(4) 0.6538(3) 0.0423(8) Uani d . 1
H H8A 0.1065 0.0119 0.6191 0.051 Uiso calc R 1
C C9 0.1411(4) -0.1866(4) 0.6916(4) 0.0480(9) Uani d . 1
H H9A 0.1229 -0.2691 0.6873 0.058 Uiso calc R 1
C C10 0.2382(4) -0.0732(4) 0.7735(4) 0.0521(10) Uani d D 1
H H10A 0.2981 -0.0631 0.8346 0.063 Uiso calc R 1
C C11 0.3150(4) 0.1639(4) 0.8132(4) 0.0528(10) Uani d . 1
H H11A 0.3305 0.1775 0.8923 0.063 Uiso calc R 1
H H11B 0.2700 0.2063 0.7949 0.063 Uiso calc R 1
C C12 0.4446(4) 0.2264(4) 0.7913(3) 0.0440(9) Uani d . 1
C C13 0.4592(4) 0.2732(4) 0.7052(3) 0.0487(9) Uani d . 1
H H13A 0.3871 0.2648 0.6591 0.058 Uiso calc R 1
C C14 0.5783(4) 0.3324(4) 0.6859(4) 0.0492(10) Uani d . 1
H H14A 0.5858 0.3636 0.6273 0.059 Uiso calc R 1
C C15 0.6872(4) 0.3459(4) 0.7531(3) 0.0439(9) Uani d . 1
C C16 0.6727(4) 0.2975(4) 0.8392(3) 0.0489(10) Uani d . 1
H H16A 0.7443 0.3045 0.8846 0.059 Uiso calc R 1
C C17 0.5533(4) 0.2391(4) 0.8581(3) 0.0495(10) Uani d . 1
H H17A 0.5453 0.2076 0.9166 0.059 Uiso calc R 1
C C18 0.8222(4) 0.4160(5) 0.7411(4) 0.0611(13) Uani d . 1
H H18A 0.8791 0.4952 0.8065 0.073 Uiso calc R 1
H H18B 0.8573 0.3608 0.7393 0.073 Uiso calc R 1
C C19 0.8401(4) 0.5607(4) 0.6332(3) 0.0442(9) Uani d . 1
H H19A 0.8519 0.6287 0.6921 0.053 Uiso calc R 1
C C20 0.8095(5) 0.3755(4) 0.5380(4) 0.0642(13) Uani d . 1
H H20A 0.7967 0.2928 0.5179 0.077 Uiso calc R 1
C C21 0.8160(5) 0.4440(4) 0.4707(4) 0.0555(11) Uani d . 1
H H21A 0.8083 0.4162 0.3952 0.067 Uiso calc R 1
C C22 -0.2002(4) -0.1122(4) 0.5867(3) 0.0421(8) Uani d D 1
H H22A -0.1258 -0.0399 0.5854 0.051 Uiso calc R 1
C C23 -0.3431(4) -0.3077(4) 0.5691(4) 0.0498(10) Uani d . 1
H H23A -0.3859 -0.3973 0.5533 0.060 Uiso calc R 1
C C24 -0.3877(4) -0.2322(4) 0.6108(4) 0.0504(10) Uani d . 1
H H24A -0.4657 -0.2593 0.6282 0.061 Uiso calc R 1
C C25 -0.3009(5) 0.0088(4) 0.6623(4) 0.0535(11) Uani d . 1
H H25A -0.2159 0.0862 0.6762 0.064 Uiso calc R 1
H H25B -0.3207 0.0145 0.7325 0.064 Uiso calc R 1
C C26 -0.4039(4) 0.0048(4) 0.5786(3) 0.0409(8) Uani d . 1
C C27 -0.5209(4) -0.0204(4) 0.5969(3) 0.0483(10) Uani d . 1
H H27A -0.5363 -0.0342 0.6621 0.058 Uiso calc R 1
C C28 -0.3843(4) 0.0252(4) 0.4814(4) 0.0476(9) Uani d . 1
H H28A -0.3059 0.0426 0.4679 0.057 Uiso calc R 1
C C29 -0.0661(4) -0.2529(4) 0.3205(3) 0.0499(10) Uani d . 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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Cu1 O2 1_445 . 163.80(13) yes
N5 Cu1 O1 1_445 . 98.53(13) yes
O2 Cu1 O1 . . 65.57(13) yes
N5 Cu1 N8 1_445 . 96.19(13) yes
O2 Cu1 N8 . . 95.13(14) yes
O1 Cu1 N8 . . 141.92(15) yes
N5 Cu1 N3 1_445 . 94.9(2) yes
O2 Cu1 N3 . . 94.3(2) yes
O1 Cu1 N3 . . 112.5(2) yes
N8 Cu1 N3 . . 100.90(19) yes
N5 Cu1 C29 1_445 . 131.49(14) ?
O2 Cu1 C29 . . 32.60(13) ?
O1 Cu1 C29 . . 32.98(13) ?
N8 Cu1 C29 . . 121.67(14) ?
N3 Cu1 C29 . . 105.22(14) ?
C1 N1 C2 . . 104.6(5) ?
C1 N2 C3 . . 104.9(4) ?
C1 N2 C4 . . 126.7(5) ?
C3 N2 C4 . . 128.4(5) ?
C8 N3 C9 . . 103.1(4) ?
C8 N3 Cu1 . . 122.7(4) ?
C9 N3 Cu1 . . 132.3(3) ?
C8 N4 C10 . . 107.5(3) ?
C8 N4 C11 . . 126.2(4) ?
C10 N4 C11 . . 126.3(4) ?
C19 N5 C21 . . 105.9(3) ?
C19 N5 Cu1 . 1_665 126.4(3) ?
C21 N5 Cu1 . 1_665 126.3(3) ?
C19 N6 C20 . . 106.7(4) ?
C19 N6 C18 . . 126.2(4) ?
C20 N6 C18 . . 127.0(4) ?
C22 N7 C24 . . 107.5(3) ?
C22 N7 C25 . . 126.1(4) ?
C24 N7 C25 . . 126.4(4) ?
C22 N8 C23 . . 105.4(3) ?
C22 N8 Cu1 . . 125.2(3) ?
C23 N8 Cu1 . . 129.3(3) ?
C29 O1 Cu1 . . 89.7(2) ?
H1WA O1W H1WB . . 106(7) ?
C29 O2 Cu1 . . 91.3(2) ?
H2WA O2W H2WB . . 112(5) ?
H3WA O3W H3WB . . 107(4) ?
H4WA O4W H4WB . . 110(5) ?
H5WA O5W H5WB . . 140(7) ?
N1 C1 N2 . . 112.6(5) ?
N1 C1 H1A . . 123.7 ?
N2 C1 H1A . . 123.7 ?
C3 C2 N1 . . 111.3(5) ?
C3 C2 H2A . . 124.4 ?
N1 C2 H2A . . 124.4 ?
C2 C3 N2 . . 106.7(5) ?
C2 C3 H3A . . 126.7 ?
N2 C3 H3A . . 126.7 ?
N2 C4 C5 . . 113.1(4) ?
N2 C4 H4A . . 109.0 ?
C5 C4 H4A . . 109.0 ?
N2 C4 H4B . . 109.0 ?
C5 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
C7 C5 C6 . . 118.5(5) ?
C7 C5 C4 . . 120.5(5) ?
C6 C5 C4 . . 121.0(5) ?
C5 C6 C7 . 2_447 121.0(5) ?
C5 C6 H6A . . 119.5 ?
C7 C6 H6A 2_447 . 119.5 ?
C5 C7 C6 . 2_447 120.5(5) ?
C5 C7 H7A . . 119.7 ?
C6 C7 H7A 2_447 . 119.7 ?
N4 C8 N3 . . 112.9(4) ?
N4 C8 H8A . . 123.8 ?
N3 C8 H8A . . 123.8 ?
C10 C9 N3 . . 110.4(4) ?
C10 C9 H9A . . 124.8 ?
N3 C9 H9A . . 124.8 ?
C9 C10 N4 . . 105.9(4) ?
C9 C10 H10A . . 127.1 ?
N4 C10 H10A . . 127.1 ?
N4 C11 C12 . . 112.7(3) ?
N4 C11 H11A . . 109.0 ?
C12 C11 H11A . . 109.0 ?
N4 C11 H11B . . 109.0 ?
C12 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
C13 C12 C17 . . 118.2(4) ?
C13 C12 C11 . . 121.1(4) ?
C17 C12 C11 . . 120.7(4) ?
C12 C13 C14 . . 121.3(4) ?
C12 C13 H13A . . 119.4 ?
C14 C13 H13A . . 119.4 ?
C13 C14 C15 . . 120.6(4) ?
C13 C14 H14A . . 119.7 ?
C15 C14 H14A . . 119.7 ?
C16 C15 C14 . . 118.4(4) ?
C16 C15 C18 . . 118.0(3) ?
C14 C15 C18 . . 123.5(4) ?
C17 C16 C15 . . 120.5(4) ?
C17 C16 H16A . . 119.7 ?
C15 C16 H16A . . 119.7 ?
C16 C17 C12 . . 121.0(4) ?
C16 C17 H17A . . 119.5 ?
C12 C17 H17A . . 119.5 ?
N6 C18 C15 . . 114.0(3) ?
N6 C18 H18A . . 108.7 ?
C15 C18 H18A . . 108.7 ?
N6 C18 H18B . . 108.7 ?
C15 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
N5 C19 N6 . . 111.5(3) ?
N5 C19 H19A . . 124.3 ?
N6 C19 H19A . . 124.3 ?
C21 C20 N6 . . 107.0(4) ?
C21 C20 H20A . . 126.5 ?
N6 C20 H20A . . 126.5 ?
C20 C21 N5 . . 108.9(4) ?
C20 C21 H21A . . 125.5 ?
N5 C21 H21A . . 125.5 ?
N8 C22 N7 . . 111.5(4) ?
N8 C22 H22A . . 124.3 ?
N7 C22 H22A . . 124.3 ?
C24 C23 N8 . . 109.6(4) ?
C24 C23 H23A . . 125.2 ?
N8 C23 H23A . . 125.2 ?
C23 C24 N7 . . 106.0(4) ?
C23 C24 H24A . . 127.0 ?
N7 C24 H24A . . 127.0 ?
N7 C25 C26 . . 111.4(3) ?
N7 C25 H25A . . 109.3 ?
C26 C25 H25A . . 109.3 ?
N7 C25 H25B . . 109.3 ?
C26 C25 H25B . . 109.3 ?
H25A C25 H25B . . 108.0 ?
C28 C26 C27 . . 118.3(4) ?
C28 C26 C25 . . 120.8(4) ?
C27 C26 C25 . . 120.9(4) ?
C26 C27 C28 . 2_456 120.4(4) ?
C26 C27 H27A . . 119.8 ?
C28 C27 H27A 2_456 . 119.8 ?
C26 C28 C27 . 2_456 121.3(4) ?
C26 C28 H28A . . 119.3 ?
C27 C28 H28A 2_456 . 119.3 ?
O3 C29 O2 . . 122.3(4) ?
O3 C29 O1 . . 124.4(4) ?
O2 C29 O1 . . 113.3(4) ?
O3 C29 Cu1 . . 177.6(4) ?
O2 C29 Cu1 . . 56.1(2) ?
O1 C29 Cu1 . . 57.3(2) ?
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 N5 1_445 1.963(3) yes
Cu1 O2 . 1.966(3) yes
Cu1 O1 . 1.993(3) yes
Cu1 N8 . 2.041(3) yes
Cu1 N3 . 2.123(5) yes
Cu1 C29 . 2.369(4) ?
N1 C1 . 1.304(7) ?
N1 C2 . 1.334(7) ?
N2 C1 . 1.350(7) ?
N2 C3 . 1.357(6) ?
N2 C4 . 1.461(6) ?
N3 C8 . 1.324(5) ?
N3 C9 . 1.394(7) ?
N4 C8 . 1.332(5) ?
N4 C10 . 1.364(5) ?
N4 C11 . 1.466(5) ?
N5 C19 . 1.314(5) ?
N5 C21 . 1.369(5) ?
N5 Cu1 1_665 1.963(3) ?
N6 C19 . 1.333(5) ?
N6 C20 . 1.365(6) ?
N6 C18 . 1.454(5) ?
N7 C22 . 1.331(5) ?
N7 C24 . 1.367(6) ?
N7 C25 . 1.465(5) ?
N8 C22 . 1.317(5) ?
N8 C23 . 1.373(5) ?
O1 C29 . 1.289(5) ?
O1W H1WA . 0.83(16) ?
O1W H1WB . 0.86(5) ?
O2 C29 . 1.276(5) ?
O2W H2WA . 0.83(10) ?
O2W H2WB . 0.82(5) ?
O3 C29 . 1.241(5) ?
O3W H3WA . 0.84(10) ?
O3W H3WB . 0.85(9) ?
O4W H4WA . 0.84(10) ?
O4W H4WB . 0.83(4) ?
O5W H5WA . 0.84(5) ?
O5W H5WB . 0.86(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.334(8) ?
C2 H2A . 0.9300 ?
C3 H3A . 0.9300 ?
C4 C5 . 1.521(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C7 . 1.369(7) ?
C5 C6 . 1.378(7) ?
C6 C7 2_447 1.383(8) ?
C6 H6A . 0.9300 ?
C7 C6 2_447 1.383(8) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 C10 . 1.352(6) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C12 . 1.501(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.374(6) ?
C12 C17 . 1.387(6) ?
C13 C14 . 1.376(6) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.387(5) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.385(5) ?
C15 C18 . 1.506(6) ?
C16 C17 . 1.376(6) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.345(6) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 C24 . 1.349(6) ?
C23 H23A . 0.9300 ?
C24 H24A . 0.9300 ?
C25 C26 . 1.505(6) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C28 . 1.376(6) ?
C26 C27 . 1.381(5) ?
C27 C28 2_456 1.386(6) ?
C27 H27A . 0.9300 ?
C28 C27 2_456 1.386(6) ?
C28 H28A . 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
O1W H1WA O5W . 0.83(16) 2.40(11) 2.780(10) 108(10)
O1W H1WB O1 1_456 0.86(5) 1.87(5) 2.722(8) 170(13)
O2W H2WA O3 2_446 0.83(10) 1.88(6) 2.687(9) 163(10)
O2W H2WB O1W 2_347 0.82(5) 2.29(9) 2.964(14) 140(10)
O3W H3WA O5W 2_447 0.84(10) 2.02(5) 2.834(9) 163(10)
O3W H3WB O4W 2_556 0.85(9) 2.00(5) 2.803(9) 160(10)
O4W H4WA O3 . 0.84(10) 2.00(6) 2.779(8) 156(10)
O4W H4WB O3W 1_554 0.83(4) 2.21(5) 3.012(10) 162(9)
O5W H5WA O2W . 0.84(5) 1.99(5) 2.808(10) 166(10)
O5W H5WB N1 1_445 0.86(5) 2.09(6) 2.868(10) 151(9)
