#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008339.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_7008339
loop_
_publ_author_name
'Wang, Ming-Sheng'
'Guo, Guo-Cong'
'Fu, Ming-Lai'
'Xu, Ling'
'Cai, Li-Zhen'
'Huang, Jin-Shun'
_publ_section_title
;
 Self-assembly of copper(ii) complexes with ladder, bi-rack,
 rack--ladder--rack and layer structures by the directional-bonding
 approach using a T-shaped ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2899
_journal_page_last               2907
_journal_paper_doi               10.1039/b501782c
_journal_year                    2005
_chemical_formula_moiety         'C32 H30 Cu2 N4 O13'
_chemical_formula_sum            'C32 H30 Cu2 N4 O13'
_chemical_formula_weight         805.68
_chemical_name_systematic
;
?
;
_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                100.376(7)
_cell_angle_beta                 106.424(7)
_cell_angle_gamma                93.575(6)
_cell_formula_units_Z            2
_cell_length_a                   9.574(6)
_cell_length_b                   12.659(7)
_cell_length_c                   14.663(9)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0267
_cell_volume                     1664.6(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12566
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0640
_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)+(0.0537P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3489
_reflns_number_total             5847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501782c.txt
_cod_data_source_block           2c
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_cell_volume        1664.7(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.29368(3) 0.74908(2) 0.377233(18) 0.02799(8) Uani 1 1 d . . .
Cu2 Cu 0.76643(3) 1.27066(2) 0.869268(18) 0.02919(8) Uani 1 1 d . . .
O11 O 0.0789(2) 0.56320(13) 0.34360(11) 0.0601(6) Uani 1 1 d . . .
O12 O 0.17389(15) 0.65371(11) 0.25507(9) 0.0306(5) Uani 1 1 d . . .
O13 O -0.10074(16) 0.35862(11) -0.00955(10) 0.0355(5) Uani 1 1 d . . .
O14 O -0.16357(17) 0.23255(12) 0.06414(11) 0.0498(6) Uani 1 1 d . . .
O15 O -0.21929(17) 0.35194(15) 0.26376(12) 0.0671(6) Uani 1 1 d . . .
O16 O -0.06951(17) 0.27016(13) 0.36542(11) 0.0543(6) Uani 1 1 d . . .
H16A H -0.1407 0.2643 0.3856 0.081 Uiso 1 1 calc R . .
C11 C 0.0925(2) 0.57323(17) 0.26552(16) 0.0371(8) Uani 1 1 d . . .
C12 C 0.0156(2) 0.49418(16) 0.17090(15) 0.0323(7) Uani 1 1 d . . .
H12A H -0.0111 0.5208 0.1141 0.039 Uiso 1 1 calc R . .
C13 C -0.0153(2) 0.39041(17) 0.16493(14) 0.0293(7) Uani 1 1 d . . .
C14 C -0.1005(2) 0.32006(18) 0.06692(15) 0.0338(7) Uani 1 1 d . . .
C15 C 0.0220(2) 0.33411(17) 0.25036(14) 0.0321(7) Uani 1 1 d . . .
H15A H 0.0490 0.2632 0.2294 0.038 Uiso 1 1 calc R . .
H15B H 0.1062 0.3755 0.3008 0.038 Uiso 1 1 calc R . .
C16 C -0.1016(2) 0.32151(17) 0.29157(15) 0.0365(8) Uani 1 1 d . . .
O21 O 0.5216(2) 1.09561(14) 0.83277(11) 0.0665(7) Uani 1 1 d . . .
O22 O 0.63510(14) 1.17698(11) 0.74711(9) 0.0281(5) Uani 1 1 d . . .
O23 O 0.28701(16) 0.75737(11) 0.55868(10) 0.0383(5) Uani 1 1 d . . .
O24 O 0.41169(14) 0.85781(10) 0.49257(9) 0.0260(4) Uani 1 1 d . . .
O25 O 0.6883(2) 0.81671(17) 0.73678(14) 0.0842(8) Uani 1 1 d . . .
O26 O 0.6468(2) 0.81477(15) 0.87623(12) 0.0789(7) Uani 1 1 d . . .
H26A H 0.5796 0.8268 0.8995 0.118 Uiso 1 1 calc R . .
C21 C 0.5479(2) 1.10076(18) 0.75561(15) 0.0357(7) Uani 1 1 d . . .
C22 C 0.4796(2) 1.01597(17) 0.66479(14) 0.0274(7) Uani 1 1 d . . .
H22A H 0.4629 1.0373 0.6056 0.033 Uiso 1 1 calc R . .
C23 C 0.4417(2) 0.91359(16) 0.66292(13) 0.0245(6) Uani 1 1 d . . .
C24 C 0.3755(2) 0.83686(16) 0.56487(13) 0.0242(6) Uani 1 1 d . . .
C25 C 0.4589(2) 0.86414(17) 0.75111(14) 0.0308(7) Uani 1 1 d . . .
H25A H 0.4424 0.9164 0.8030 0.037 Uiso 1 1 calc R . .
H25B H 0.3856 0.8018 0.7353 0.037 Uiso 1 1 calc R . .
C26 C 0.6088(3) 0.8298(2) 0.78537(17) 0.0495(9) Uani 1 1 d . . .
N31 N 0.46048(18) 0.65270(14) 0.39789(12) 0.0332(6) Uani 1 1 d . . .
C31 C 0.5959(2) 0.6950(2) 0.44833(18) 0.0493(9) Uani 1 1 d . . .
H31A H 0.6140 0.7696 0.4706 0.059 Uiso 1 1 calc R . .
C32 C 0.7128(3) 0.6352(2) 0.4702(2) 0.0689(11) Uani 1 1 d . . .
H32A H 0.8061 0.6687 0.5067 0.083 Uiso 1 1 calc R . .
C33 C 0.6874(3) 0.5258(2) 0.4368(2) 0.0717(11) Uani 1 1 d . . .
H33A H 0.7635 0.4833 0.4503 0.086 Uiso 1 1 calc R . .
C34 C 0.5496(3) 0.4796(2) 0.3834(2) 0.0704(11) Uani 1 1 d . . .
H34A H 0.5294 0.4053 0.3597 0.085 Uiso 1 1 calc R . .
C35 C 0.4404(3) 0.5464(2) 0.36562(17) 0.0506(9) Uani 1 1 d . . .
H35A H 0.3465 0.5146 0.3285 0.061 Uiso 1 1 calc R . .
N41 N 0.13284(18) 0.84670(14) 0.37337(12) 0.0327(6) Uani 1 1 d . . .
C41 C 0.1569(3) 0.95098(19) 0.36861(16) 0.0421(8) Uani 1 1 d . . .
H41A H 0.2488 0.9766 0.3663 0.051 Uiso 1 1 calc R . .
C42 C 0.0537(3) 1.0222(2) 0.36693(17) 0.0531(9) Uani 1 1 d . . .
H42A H 0.0746 1.0934 0.3624 0.064 Uiso 1 1 calc R . .
C43 C -0.0800(3) 0.9851(2) 0.37205(19) 0.0667(11) Uani 1 1 d . . .
H43A H -0.1518 1.0313 0.3718 0.080 Uiso 1 1 calc R . .
C44 C -0.1081(3) 0.8794(2) 0.37751(19) 0.0645(11) Uani 1 1 d . . .
H44A H -0.1994 0.8531 0.3802 0.077 Uiso 1 1 calc R . .
C45 C 0.0016(2) 0.8112(2) 0.37905(16) 0.0462(9) Uani 1 1 d . . .
H45A H -0.0170 0.7398 0.3841 0.055 Uiso 1 1 calc R . .
N51 N 0.91726(19) 1.16608(13) 0.87305(12) 0.0319(6) Uani 1 1 d . . .
C51 C 1.0524(3) 1.2003(2) 0.87561(17) 0.0482(9) Uani 1 1 d . . .
H51A H 1.0735 1.2718 0.8716 0.058 Uiso 1 1 calc R . .
C52 C 1.1638(3) 1.1340(2) 0.88405(19) 0.0693(11) Uani 1 1 d . . .
H52A H 1.2577 1.1610 0.8864 0.083 Uiso 1 1 calc R . .
C53 C 1.1335(3) 1.0281(2) 0.88881(19) 0.0803(11) Uani 1 1 d . . .
H53A H 1.2051 0.9813 0.8926 0.096 Uiso 1 1 calc R . .
C54 C 0.9961(3) 0.9936(2) 0.88783(19) 0.0689(11) Uani 1 1 d . . .
H54A H 0.9727 0.9228 0.8925 0.083 Uiso 1 1 calc R . .
C55 C 0.8920(3) 1.06347(18) 0.87990(16) 0.0454(9) Uani 1 1 d . . .
H55A H 0.7985 1.0380 0.8792 0.054 Uiso 1 1 calc R . .
N61 N 0.61942(19) 1.37925(15) 0.87339(12) 0.0367(6) Uani 1 1 d . . .
C61 C 0.6674(3) 1.48289(19) 0.91041(16) 0.0520(9) Uani 1 1 d . . .
H61A H 0.7680 1.5024 0.9376 0.062 Uiso 1 1 calc R . .
C62 C 0.5784(3) 1.5627(2) 0.9111(2) 0.0765(12) Uani 1 1 d . . .
H62A H 0.6181 1.6343 0.9383 0.092 Uiso 1 1 calc R . .
C63 C 0.4313(3) 1.5369(3) 0.8717(2) 0.0897(13) Uani 1 1 d . . .
H63A H 0.3686 1.5901 0.8716 0.108 Uiso 1 1 calc R . .
C64 C 0.3782(3) 1.4329(3) 0.8329(2) 0.0859(13) Uani 1 1 d . . .
H64A H 0.2779 1.4136 0.8040 0.103 Uiso 1 1 calc R . .
C65 C 0.4738(3) 1.3535(2) 0.83607(19) 0.0627(11) Uani 1 1 d . . .
H65A H 0.4355 1.2812 0.8117 0.075 Uiso 1 1 calc R . .
O1W O -0.44912(16) 0.15113(18) 0.03178(10) 0.0894(9) Uani 1 1 d D . .
HW1 H -0.4584(10) 0.1265(12) -0.03570(18) 0.134(12) Uiso 1 1 d D . .
HW2 H -0.3518(3) 0.1885(5) 0.0512(16) 0.126(12) Uiso 1 1 d 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'
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
O12 Cu1 O24 173.89(6) . . ?
O12 Cu1 N41 90.92(7) . . ?
O24 Cu1 N41 85.68(7) . . ?
O12 Cu1 N31 94.09(7) . . ?
O24 Cu1 N31 89.69(7) . . ?
N41 Cu1 N31 173.49(7) . . ?
O12 Cu1 O22 76.30(7) . 2_676 ?
O24 Cu1 O22 98.68(7) . 2_676 ?
N41 Cu1 O22 91.40(7) . 2_676 ?
N31 Cu1 O22 93.82(7) . 2_676 ?
O13 Cu2 O22 178.05(6) 1_666 . ?
O13 Cu2 N51 88.07(7) 1_666 . ?
O22 Cu2 N51 90.09(7) . . ?
O13 Cu2 N61 88.99(7) 1_666 . ?
O22 Cu2 N61 92.83(7) . . ?
N51 Cu2 N61 176.86(6) . . ?
O13 Cu2 O12 104.00(7) 1_666 2_676 ?
O22 Cu2 O12 76.78(7) . 2_676 ?
N51 Cu2 O12 93.46(7) . 2_676 ?
N61 Cu2 O12 88.32(7) . 2_676 ?
C11 O12 Cu1 114.90(13) . . ?
C11 O12 Cu2 140.61(12) . 2_676 ?
Cu1 O12 Cu2 104.49(7) . 2_676 ?
C14 O13 Cu2 113.51(13) . 1_444 ?
C16 O16 H16A 109.5 . . ?
O11 C11 O12 123.07(18) . . ?
O11 C11 C12 123.5(2) . . ?
O12 C11 C12 113.4(2) . . ?
C13 C12 C11 123.5(2) . . ?
C13 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
C12 C13 C15 124.83(18) . . ?
C12 C13 C14 118.8(2) . . ?
C15 C13 C14 116.31(18) . . ?
O14 C14 O13 124.10(18) . . ?
O14 C14 C13 119.1(2) . . ?
O13 C14 C13 116.78(19) . . ?
C16 C15 C13 112.72(18) . . ?
C16 C15 H15A 109.0 . . ?
C13 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C13 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O15 C16 O16 121.4(2) . . ?
O15 C16 C15 126.0(2) . . ?
O16 C16 C15 112.58(19) . . ?
C21 O22 Cu2 117.25(13) . . ?
C21 O22 Cu1 140.42(12) . 2_676 ?
Cu2 O22 Cu1 102.31(7) . 2_676 ?
C24 O24 Cu1 106.89(12) . . ?
C26 O26 H26A 109.5 . . ?
O21 C21 O22 123.20(18) . . ?
O21 C21 C22 121.6(2) . . ?
O22 C21 C22 115.2(2) . . ?
C23 C22 C21 124.8(2) . . ?
C23 C22 H22A 117.6 . . ?
C21 C22 H22A 117.6 . . ?
C22 C23 C25 125.29(17) . . ?
C22 C23 C24 118.68(19) . . ?
C25 C23 C24 116.03(18) . . ?
O23 C24 O24 122.95(16) . . ?
O23 C24 C23 118.85(19) . . ?
O24 C24 C23 118.20(17) . . ?
C26 C25 C23 111.5(2) . . ?
C26 C25 H25A 109.3 . . ?
C23 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C23 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
O25 C26 O26 121.7(2) . . ?
O25 C26 C25 123.7(2) . . ?
O26 C26 C25 114.6(2) . . ?
C31 N31 C35 116.0(2) . . ?
C31 N31 Cu1 120.41(16) . . ?
C35 N31 Cu1 123.61(15) . . ?
N31 C31 C32 124.1(2) . . ?
N31 C31 H31A 118.0 . . ?
C32 C31 H31A 118.0 . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 H32A 120.9 . . ?
C31 C32 H32A 120.9 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C33 C34 C35 118.1(2) . . ?
C33 C34 H34A 121.0 . . ?
C35 C34 H34A 121.0 . . ?
N31 C35 C34 124.4(2) . . ?
N31 C35 H35A 117.8 . . ?
C34 C35 H35A 117.8 . . ?
C45 N41 C41 117.7(2) . . ?
C45 N41 Cu1 121.59(17) . . ?
C41 N41 Cu1 120.72(16) . . ?
N41 C41 C42 123.9(2) . . ?
N41 C41 H41A 118.0 . . ?
C42 C41 H41A 118.0 . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 H42A 121.0 . . ?
C41 C42 H42A 121.0 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
N41 C45 C44 121.2(3) . . ?
N41 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C51 N51 C55 116.7(2) . . ?
C51 N51 Cu2 119.91(16) . . ?
C55 N51 Cu2 123.26(17) . . ?
N51 C51 C52 122.8(2) . . ?
N51 C51 H51A 118.6 . . ?
C52 C51 H51A 118.6 . . ?
C53 C52 C51 119.1(3) . . ?
C53 C52 H52A 120.4 . . ?
C51 C52 H52A 120.4 . . ?
C54 C53 C52 118.1(3) . . ?
C54 C53 H53A 121.0 . . ?
C52 C53 H53A 121.0 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54A 120.2 . . ?
C55 C54 H54A 120.2 . . ?
N51 C55 C54 123.7(3) . . ?
N51 C55 H55A 118.2 . . ?
C54 C55 H55A 118.2 . . ?
C61 N61 C65 116.7(2) . . ?
C61 N61 Cu2 119.47(17) . . ?
C65 N61 Cu2 123.80(17) . . ?
N61 C61 C62 124.0(2) . . ?
N61 C61 H61A 118.0 . . ?
C62 C61 H61A 118.0 . . ?
C63 C62 C61 119.4(3) . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C64 C63 C62 118.6(3) . . ?
C64 C63 H63A 120.7 . . ?
C62 C63 H63A 120.7 . . ?
C63 C64 C65 120.0(3) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
N61 C65 C64 121.4(3) . . ?
N61 C65 H65A 119.3 . . ?
C64 C65 H65A 119.3 . . ?
HW1 O1W HW2 97.6(15) . . ?
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 O12 1.9668(14) . ?
Cu1 O24 1.9795(14) . ?
Cu1 N41 2.028(2) . ?
Cu1 N31 2.058(2) . ?
Cu1 O22 2.4297(18) 2_676 ?
Cu2 O13 1.9614(15) 1_666 ?
Cu2 O22 1.9927(14) . ?
Cu2 N51 2.015(2) . ?
Cu2 N61 2.033(2) . ?
Cu2 O12 2.3910(19) 2_676 ?
O11 C11 1.216(3) . ?
O12 C11 1.301(3) . ?
O12 Cu2 2.3910(19) 2_676 ?
O13 C14 1.300(3) . ?
O13 Cu2 1.9614(14) 1_444 ?
O14 C14 1.217(3) . ?
O15 C16 1.198(3) . ?
O16 C16 1.334(3) . ?
O16 H16A 0.8200 . ?
C11 C12 1.516(3) . ?
C12 C13 1.310(3) . ?
C12 H12A 0.9300 . ?
C13 C15 1.518(3) . ?
C13 C14 1.520(3) . ?
C15 C16 1.485(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O21 C21 1.238(3) . ?
O22 C21 1.283(3) . ?
O22 Cu1 2.4297(18) 2_676 ?
O23 C24 1.248(3) . ?
O24 C24 1.269(3) . ?
O25 C26 1.180(3) . ?
O26 C26 1.330(3) . ?
O26 H26A 0.8200 . ?
C21 C22 1.503(3) . ?
C22 C23 1.317(3) . ?
C22 H22A 0.9300 . ?
C23 C25 1.508(3) . ?
C23 C24 1.522(2) . ?
C25 C26 1.500(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
N31 C31 1.321(3) . ?
N31 C35 1.326(3) . ?
C31 C32 1.385(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.366(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.360(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(4) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
N41 C45 1.338(3) . ?
N41 C41 1.344(3) . ?
C41 C42 1.376(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.370(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.398(4) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
N51 C51 1.327(3) . ?
N51 C55 1.333(3) . ?
C51 C52 1.391(4) . ?
C51 H51A 0.9300 . ?
C52 C53 1.372(4) . ?
C52 H52A 0.9300 . ?
C53 C54 1.355(4) . ?
C53 H53A 0.9300 . ?
C54 C55 1.367(4) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
N61 C61 1.324(3) . ?
N61 C65 1.341(3) . ?
C61 C62 1.363(4) . ?
C61 H61A 0.9300 . ?
C62 C63 1.355(4) . ?
C62 H62A 0.9300 . ?
C63 C64 1.341(4) . ?
C63 H63A 0.9300 . ?
C64 C65 1.400(4) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
O1W HW1 0.959(3) . ?
O1W HW2 0.959(3) . ?
