#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505581.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_4505581
loop_
_publ_author_name
'Lu, Zhiyong'
'Xing, Hang'
'Sun, Ran'
'Bai, Junfeng'
'Zheng, Baishu'
'Li, Yizhi'
_publ_section_title
;
 Water Stable Metal--Organic Framework Evolutionally Formed from a
 Flexible Multidentate Ligand with Acylamide Groups for Selective
 CO2Adsorption
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1081
_journal_paper_doi               10.1021/cg201594p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C28 H27 Cu2 N5 O10, 6(H2 O)'
_chemical_formula_sum            'C28 H39 Cu2 N5 O16'
_chemical_formula_weight         828.72
_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                101.3690(10)
_cell_angle_beta                 102.935(3)
_cell_angle_gamma                96.457(2)
_cell_formula_units_Z            2
_cell_length_a                   11.575(2)
_cell_length_b                   12.634(3)
_cell_length_c                   14.335(2)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.48
_cell_volume                     1976.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10911
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.9050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                5492
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201594p_si_002.cif
_cod_data_source_block           complex1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4505581
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
C1 C 0.6030(3) 0.3695(3) 0.5218(3) 0.0396(8) Uani 1 1 d .
C2 C 0.4777(3) 0.3368(3) 0.4907(3) 0.0407(8) Uani 1 1 d .
H2B H 0.4384 0.3050 0.5307 0.049 Uiso 1 1 calc R
C3 C 0.4125(3) 0.3503(3) 0.4036(3) 0.0386(8) Uani 1 1 d .
C4 C 0.4719(3) 0.3991(3) 0.3457(3) 0.0414(8) Uani 1 1 d .
H4B H 0.4277 0.4088 0.2862 0.050 Uiso 1 1 calc R
C5 C 0.5924(4) 0.4332(3) 0.3723(3) 0.0470(9) Uani 1 1 d .
C6 C 0.6606(4) 0.4156(3) 0.4598(3) 0.0449(9) Uani 1 1 d .
H6A H 0.7439 0.4344 0.4768 0.054 Uiso 1 1 calc R
C7 C 0.6689(3) 0.3513(3) 0.6193(3) 0.0426(9) Uani 1 1 d .
C8 C 0.8629(4) 0.3276(3) 0.7171(3) 0.0499(10) Uani 1 1 d .
H8A H 0.8194 0.3171 0.7659 0.060 Uiso 1 1 calc R
H8B H 0.9322 0.3842 0.7490 0.060 Uiso 1 1 calc R
C9 C 0.9053(4) 0.2232(3) 0.6805(3) 0.0456(9) Uani 1 1 d .
C10 C 0.2822(3) 0.3163(3) 0.3684(3) 0.0433(9) Uani 1 1 d .
C11 C 0.0890(3) 0.2601(3) 0.4007(3) 0.0421(9) Uani 1 1 d .
H11A H 0.0526 0.2867 0.3438 0.050 Uiso 1 1 calc R
H11B H 0.0533 0.2881 0.4536 0.050 Uiso 1 1 calc R
C12 C 0.0629(3) 0.1366(3) 0.3756(3) 0.0405(8) Uani 1 1 d .
C13 C 0.6621(4) 0.4922(3) 0.3155(3) 0.0454(9) Uani 1 1 d .
C14 C 0.6566(4) 0.6364(3) 0.2213(3) 0.0451(9) Uani 1 1 d .
H14A H 0.5923 0.6608 0.1790 0.054 Uiso 1 1 calc R
H14B H 0.6985 0.5943 0.1794 0.054 Uiso 1 1 calc R
C15 C 0.7434(4) 0.7358(3) 0.2866(3) 0.0439(9) Uani 1 1 d .
C16 C -0.6398(3) 0.0530(3) -0.4369(3) 0.0426(9) Uani 1 1 d .
H16A H -0.6636 0.1062 -0.4702 0.051 Uiso 1 1 calc R
C17 C -0.5268(3) 0.0620(3) -0.3909(3) 0.0453(9) Uani 1 1 d .
H17A H -0.4724 0.1212 -0.3929 0.054 Uiso 1 1 calc R
C18 C -0.4867(3) -0.0124(3) -0.3406(3) 0.0451(9) Uani 1 1 d .
C19 C -0.5736(3) -0.1028(3) -0.3400(3) 0.0445(9) Uani 1 1 d .
H19A H -0.5514 -0.1558 -0.3060 0.053 Uiso 1 1 calc R
C20 C -0.6889(4) -0.1084(3) -0.3904(3) 0.0474(9) Uani 1 1 d .
H20A H -0.7452 -0.1678 -0.3919 0.057 Uiso 1 1 calc R
C21 C -0.3531(3) -0.0026(3) -0.2955(3) 0.0446(9) Uani 1 1 d .
H21A H -0.3196 -0.0534 -0.3380 0.054 Uiso 1 1 calc R
H21B H -0.3139 0.0709 -0.2912 0.054 Uiso 1 1 calc R
C22 C -0.3279(3) -0.0254(3) -0.1970(3) 0.0436(9) Uani 1 1 d .
H22A H -0.3695 -0.0977 -0.2005 0.052 Uiso 1 1 calc R
H22B H -0.3581 0.0274 -0.1535 0.052 Uiso 1 1 calc R
C23 C -0.1854(4) -0.0191(3) -0.1523(3) 0.0458(9) Uani 1 1 d .
H23A H -0.1565 -0.0789 -0.1893 0.055 Uiso 1 1 calc R
H23B H -0.1417 0.0493 -0.1562 0.055 Uiso 1 1 calc R
C24 C -0.1667(3) -0.0270(3) -0.0474(3) 0.0426(9) Uani 1 1 d .
C25 C -0.1542(3) 0.0620(3) 0.0284(3) 0.0424(9) Uani 1 1 d .
H25A H -0.1555 0.1313 0.0157 0.051 Uiso 1 1 calc R
C26 C -0.1397(3) 0.0492(3) 0.1228(3) 0.0455(9) Uani 1 1 d .
H26A H -0.1373 0.1100 0.1722 0.055 Uiso 1 1 calc R
C27 C -0.1400(4) -0.1312(3) 0.0748(3) 0.0442(9) Uani 1 1 d .
H27A H -0.1347 -0.1992 0.0897 0.053 Uiso 1 1 calc R
C28 C -0.1592(4) -0.1255(3) -0.0213(3) 0.0452(9) Uani 1 1 d .
H28A H -0.1672 -0.1888 -0.0697 0.054 Uiso 1 1 calc R
Cu1 Cu -0.09965(4) -0.06298(4) 0.28558(3) 0.04294(14) Uani 1 1 d .
Cu2 Cu 0.10615(4) -0.04998(4) 0.48356(3) 0.04023(13) Uani 1 1 d .
N1 N 0.7869(3) 0.3636(3) 0.6404(2) 0.0462(8) Uani 1 1 d .
H1A H 0.8218 0.3966 0.6045 0.055 Uiso 1 1 calc R
N2 N 0.2176(3) 0.3011(3) 0.4303(3) 0.0513(9) Uani 1 1 d .
H2A H 0.2531 0.3161 0.4920 0.062 Uiso 1 1 calc R
N3 N 0.6036(3) 0.5643(3) 0.2755(2) 0.0430(8) Uani 1 1 d .
H3A H 0.5320 0.5689 0.2816 0.052 Uiso 1 1 calc R
N4 N -0.7249(3) -0.0331(3) -0.4375(2) 0.0430(7) Uani 1 1 d .
H4A H -0.7991 -0.0376 -0.4675 0.052 Uiso 1 1 calc R
N5 N -0.1288(3) -0.0467(3) 0.1472(2) 0.0460(8) Uani 1 1 d .
O1 O 0.6106(2) 0.3250(2) 0.67660(19) 0.0467(7) Uani 1 1 d .
O2 O 0.8750(2) 0.1878(2) 0.5910(2) 0.0502(7) Uani 1 1 d .
O3 O 0.9665(2) 0.1835(2) 0.74333(19) 0.0447(6) Uani 1 1 d .
O4 O 0.2318(2) 0.3031(2) 0.27762(19) 0.0445(6) Uani 1 1 d .
O5 O 0.1426(2) 0.0810(2) 0.39694(19) 0.0436(6) Uani 1 1 d .
O6 O -0.0485(2) 0.0968(2) 0.3353(2) 0.0478(7) Uani 1 1 d .
O7 O 0.7605(2) 0.4781(2) 0.30685(19) 0.0454(6) Uani 1 1 d .
O8 O 0.7810(2) 0.7414(2) 0.37523(19) 0.0444(6) Uani 1 1 d .
O9 O 0.7692(2) 0.8074(2) 0.2418(2) 0.0467(7) Uani 1 1 d .
O10 O -0.0683(2) -0.0723(2) 0.42318(18) 0.0408(6) Uani 1 1 d .
O1W O -0.0093(2) 0.4579(2) 0.58075(19) 0.0459(7) Uani 1 1 d .
H1WB H 0.0660 0.4575 0.5959 0.055 Uiso 1 1 d R
H1WC H -0.0386 0.4264 0.5205 0.055 Uiso 1 1 d R
O2W O 0.5530(3) 0.8368(2) 0.0715(2) 0.0484(7) Uani 1 1 d .
H2WD H 0.6105 0.8292 0.1170 0.058 Uiso 1 1 d R
H2WC H 0.4953 0.8544 0.0957 0.058 Uiso 1 1 d R
O3W O 0.0730(3) 0.3990(2) 0.1701(2) 0.0465(6) Uani 1 1 d .
H3WD H 0.1356 0.3938 0.2120 0.056 Uiso 1 1 d R
H3WC H 0.0186 0.3448 0.1629 0.056 Uiso 1 1 d R
O4W O 0.6194(2) 0.2552(2) 0.8590(2) 0.0455(6) Uani 1 1 d .
H4WD H 0.5602 0.2428 0.8087 0.055 Uiso 1 1 d R
H4WB H 0.6801 0.2899 0.8476 0.055 Uiso 1 1 d R
O5W O 0.8016(2) 0.3103(2) 0.17427(19) 0.0440(6) Uani 1 1 d .
H5WD H 0.7299 0.3186 0.1749 0.053 Uiso 1 1 d R
H5WB H 0.8499 0.3660 0.2115 0.053 Uiso 1 1 d R
O6W O 0.4493(6) 0.3359(5) 0.0616(5) 0.0496(17) Uani 0.40 1 d P
H6WA H 0.3940 0.3737 0.0488 0.065 Uiso 0.40 1 d PR
H6WB H 0.5097 0.3601 0.0429 0.065 Uiso 0.40 1 d PR
O7W O 0.9250(8) 0.3520(8) 0.9497(6) 0.053(3) Uani 0.30 1 d P
H7WA H 0.9944 0.3341 0.9547 0.063 Uiso 0.30 1 d PR
H7WB H 0.9312 0.4160 0.9848 0.063 Uiso 0.30 1 d PR
O8W O 0.3573(8) 0.5592(8) 0.0628(6) 0.050(2) Uani 0.30 1 d P
H8WB H 0.4051 0.5575 0.0255 0.060 Uiso 0.30 1 d PR
H8WC H 0.2953 0.5109 0.0353 0.060 Uiso 0.30 1 d PR
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
C6 C1 C2 118.2(3) . .
C6 C1 C7 123.2(3) . .
C2 C1 C7 118.6(3) . .
C3 C2 C1 121.8(4) . .
C3 C2 H2B 119.1 . .
C1 C2 H2B 119.1 . .
C2 C3 C4 118.4(4) . .
C2 C3 C10 123.3(3) . .
C4 C3 C10 118.3(3) . .
C5 C4 C3 122.4(4) . .
C5 C4 H4B 118.8 . .
C3 C4 H4B 118.8 . .
C4 C5 C6 119.5(4) . .
C4 C5 C13 125.3(4) . .
C6 C5 C13 115.3(4) . .
C5 C6 C1 119.6(4) . .
C5 C6 H6A 120.2 . .
C1 C6 H6A 120.2 . .
O1 C7 N1 122.2(4) . .
O1 C7 C1 119.4(3) . .
N1 C7 C1 118.4(4) . .
N1 C8 C9 112.9(3) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
O2 C9 O3 128.0(4) . .
O2 C9 C8 115.2(3) . .
O3 C9 C8 116.8(4) . .
O4 C10 N2 120.1(4) . .
O4 C10 C3 119.6(3) . .
N2 C10 C3 120.2(3) . .
N2 C11 C12 111.8(3) . .
N2 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
O5 C12 O6 124.5(3) . .
O5 C12 C11 121.7(3) . .
O6 C12 C11 113.8(3) . .
O7 C13 N3 122.5(3) . .
O7 C13 C5 124.6(4) . .
N3 C13 C5 112.9(4) . .
N3 C14 C15 114.1(3) . .
N3 C14 H14A 108.7 . .
C15 C14 H14A 108.7 . .
N3 C14 H14B 108.7 . .
C15 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
O8 C15 O9 126.0(3) . .
O8 C15 C14 120.3(3) . .
O9 C15 C14 113.7(3) . .
C17 C16 N4 122.0(4) . .
C17 C16 H16A 119.0 . .
N4 C16 H16A 119.0 . .
C16 C17 C18 121.8(4) . .
C16 C17 H17A 119.1 . .
C18 C17 H17A 119.1 . .
C17 C18 C19 117.2(4) . .
C17 C18 C21 119.4(4) . .
C19 C18 C21 123.2(3) . .
C20 C19 C18 118.1(4) . .
C20 C19 H19A 121.0 . .
C18 C19 H19A 121.0 . .
N4 C20 C19 122.9(4) . .
N4 C20 H20A 118.6 . .
C19 C20 H20A 118.6 . .
C22 C21 C18 112.2(3) . .
C22 C21 H21A 109.2 . .
C18 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C18 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 111.3(3) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 107.6(3) . .
C24 C23 H23A 110.2 . .
C22 C23 H23A 110.2 . .
C24 C23 H23B 110.2 . .
C22 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
C25 C24 C28 115.8(4) . .
C25 C24 C23 123.0(3) . .
C28 C24 C23 121.2(4) . .
C24 C25 C26 120.2(4) . .
C24 C25 H25A 119.9 . .
C26 C25 H25A 119.9 . .
N5 C26 C25 123.0(4) . .
N5 C26 H26A 118.5 . .
C25 C26 H26A 118.5 . .
N5 C27 C28 123.7(4) . .
N5 C27 H27A 118.1 . .
C28 C27 H27A 118.1 . .
C27 C28 C24 120.6(4) . .
C27 C28 H28A 119.7 . .
C24 C28 H28A 119.7 . .
O10 Cu1 O6 86.75(11) . .
O10 Cu1 N5 177.58(12) . .
O6 Cu1 N5 90.84(12) . .
O10 Cu1 O9 93.00(11) . 1_445
O6 Cu1 O9 149.22(12) . 1_445
N5 Cu1 O9 89.18(12) . 1_445
O10 Cu1 O3 90.77(10) . 2_656
O6 Cu1 O3 123.10(11) . 2_656
N5 Cu1 O3 90.36(12) . 2_656
O9 Cu1 O3 87.67(11) 1_445 2_656
O2 Cu2 O10 93.18(11) 2_656 .
O2 Cu2 O10 167.16(12) 2_656 2_556
O10 Cu2 O10 82.91(11) . 2_556
O2 Cu2 N4 88.97(12) 2_656 1_656
O10 Cu2 N4 171.17(12) . 1_656
O10 Cu2 N4 93.14(12) 2_556 1_656
O2 Cu2 O5 107.56(12) 2_656 .
O10 Cu2 O5 91.53(10) . .
O10 Cu2 O5 84.83(10) 2_556 .
N4 Cu2 O5 95.99(12) 1_656 .
O2 Cu2 Cu2 133.63(8) 2_656 2_556
O10 Cu2 Cu2 41.67(8) . 2_556
O10 Cu2 Cu2 41.24(7) 2_556 2_556
N4 Cu2 Cu2 133.88(10) 1_656 2_556
O5 Cu2 Cu2 87.55(7) . 2_556
C7 N1 C8 126.4(4) . .
C7 N1 H1A 116.8 . .
C8 N1 H1A 116.8 . .
C10 N2 C11 123.7(3) . .
C10 N2 H2A 118.1 . .
C11 N2 H2A 118.1 . .
C13 N3 C14 122.8(3) . .
C13 N3 H3A 118.6 . .
C14 N3 H3A 118.6 . .
C20 N4 C16 118.0(3) . .
C20 N4 Cu2 121.0(3) . 1_454
C16 N4 Cu2 120.8(3) . 1_454
C20 N4 H4A 121.0 . .
C16 N4 H4A 121.0 . .
C27 N5 C26 116.4(3) . .
C27 N5 Cu1 120.9(3) . .
C26 N5 Cu1 122.7(3) . .
C9 O2 Cu2 128.3(3) . 2_656
C9 O3 Cu1 125.5(3) . 2_656
C12 O5 Cu2 117.7(2) . .
C12 O6 Cu1 120.3(3) . .
C15 O9 Cu1 129.5(3) . 1_665
Cu1 O10 Cu2 110.79(12) . .
Cu1 O10 Cu2 116.60(13) . 2_556
Cu2 O10 Cu2 97.09(11) . 2_556
H1WB O1W H1WC 109.5 . .
H2WD O2W H2WC 109.5 . .
H3WD O3W H3WC 109.5 . .
H4WD O4W H4WB 109.5 . .
H5WD O5W H5WB 109.5 . .
H6WA O6W H6WB 109.5 . .
H7WA O7W H7WB 109.5 . .
H8WB O8W H8WC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.399(5) .
C1 C2 1.405(5) .
C1 C7 1.508(5) .
C2 C3 1.360(5) .
C2 H2B 0.9300 .
C3 C4 1.380(5) .
C3 C10 1.463(5) .
C4 C5 1.355(5) .
C4 H4B 0.9300 .
C5 C6 1.398(6) .
C5 C13 1.506(5) .
C6 H6A 0.9300 .
C7 O1 1.244(5) .
C7 N1 1.315(5) .
C8 N1 1.429(5) .
C8 C9 1.497(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O2 1.228(5) .
C9 O3 1.240(5) .
C10 O4 1.271(5) .
C10 N2 1.309(5) .
C11 N2 1.456(5) .
C11 C12 1.510(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O5 1.242(5) .
C12 O6 1.287(4) .
C13 O7 1.202(5) .
C13 N3 1.338(5) .
C14 N3 1.475(4) .
C14 C15 1.515(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O8 1.232(4) .
C15 O9 1.254(4) .
C16 C17 1.307(5) .
C16 N4 1.380(5) .
C16 H16A 0.9300 .
C17 C18 1.356(5) .
C17 H17A 0.9300 .
C18 C19 1.437(6) .
C18 C21 1.517(5) .
C19 C20 1.354(5) .
C19 H19A 0.9300 .
C20 N4 1.324(5) .
C20 H20A 0.9300 .
C21 C22 1.469(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.617(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.496(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.370(6) .
C24 C28 1.375(5) .
C25 C26 1.370(5) .
C25 H25A 0.9300 .
C26 N5 1.338(5) .
C26 H26A 0.9300 .
C27 N5 1.305(5) .
C27 C28 1.364(5) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
Cu1 O10 1.954(2) .
Cu1 O6 1.977(3) .
Cu1 N5 1.992(3) .
Cu1 O9 1.997(3) 1_445
Cu1 O3 2.330(3) 2_656
Cu2 O2 1.918(3) 2_656
Cu2 O10 1.975(2) .
Cu2 O10 1.991(3) 2_556
Cu2 N4 1.993(3) 1_656
Cu2 O5 2.313(3) .
Cu2 Cu2 2.9727(10) 2_556
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N3 H3A 0.8600 .
N4 Cu2 1.993(3) 1_454
N4 H4A 0.8600 .
O2 Cu2 1.918(3) 2_656
O3 Cu1 2.330(3) 2_656
O9 Cu1 1.997(2) 1_665
O10 Cu2 1.991(3) 2_556
O1W H1WB 0.8499 .
O1W H1WC 0.8500 .
O2W H2WD 0.8499 .
O2W H2WC 0.8500 .
O3W H3WD 0.8499 .
O3W H3WC 0.8500 .
O4W H4WD 0.8501 .
O4W H4WB 0.8499 .
O5W H5WD 0.8500 .
O5W H5WB 0.8500 .
O6W H6WA 0.8500 .
O6W H6WB 0.8500 .
O7W H7WA 0.8500 .
O7W H7WB 0.8500 .
O8W H8WB 0.8500 .
O8W H8WC 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.9(6) . .
C7 C1 C2 C3 -179.8(3) . .
C1 C2 C3 C4 -0.9(6) . .
C1 C2 C3 C10 179.3(4) . .
C2 C3 C4 C5 0.2(6) . .
C10 C3 C4 C5 180.0(4) . .
C3 C4 C5 C6 2.3(6) . .
C3 C4 C5 C13 -176.6(4) . .
C4 C5 C6 C1 -4.1(6) . .
C13 C5 C6 C1 174.9(4) . .
C2 C1 C6 C5 3.5(6) . .
C7 C1 C6 C5 -177.7(4) . .
C6 C1 C7 O1 169.6(4) . .
C2 C1 C7 O1 -11.6(5) . .
C6 C1 C7 N1 -10.7(6) . .
C2 C1 C7 N1 168.1(3) . .
N1 C8 C9 O2 4.0(6) . .
N1 C8 C9 O3 -176.3(4) . .
C2 C3 C10 O4 -160.7(4) . .
C4 C3 C10 O4 19.6(6) . .
C2 C3 C10 N2 20.4(6) . .
C4 C3 C10 N2 -159.3(4) . .
N2 C11 C12 O5 12.8(5) . .
N2 C11 C12 O6 -170.2(3) . .
C4 C5 C13 O7 -142.4(4) . .
C6 C5 C13 O7 38.6(6) . .
C4 C5 C13 N3 38.3(6) . .
C6 C5 C13 N3 -140.6(4) . .
N3 C14 C15 O8 13.0(6) . .
N3 C14 C15 O9 -166.3(4) . .
N4 C16 C17 C18 -0.4(7) . .
C16 C17 C18 C19 0.3(6) . .
C16 C17 C18 C21 175.2(4) . .
C17 C18 C19 C20 0.8(6) . .
C21 C18 C19 C20 -173.9(4) . .
C18 C19 C20 N4 -1.9(7) . .
C17 C18 C21 C22 138.9(4) . .
C19 C18 C21 C22 -46.5(5) . .
C18 C21 C22 C23 177.7(3) . .
C21 C22 C23 C24 171.9(3) . .
C22 C23 C24 C25 -85.7(4) . .
C22 C23 C24 C28 95.3(4) . .
C28 C24 C25 C26 -2.3(6) . .
C23 C24 C25 C26 178.7(4) . .
C24 C25 C26 N5 4.7(6) . .
N5 C27 C28 C24 0.6(6) . .
C25 C24 C28 C27 -0.2(6) . .
C23 C24 C28 C27 178.9(4) . .
O1 C7 N1 C8 14.4(6) . .
C1 C7 N1 C8 -165.3(3) . .
C9 C8 N1 C7 100.6(5) . .
O4 C10 N2 C11 5.4(6) . .
C3 C10 N2 C11 -175.7(4) . .
C12 C11 N2 C10 87.1(5) . .
O7 C13 N3 C14 -2.9(6) . .
C5 C13 N3 C14 176.4(3) . .
C15 C14 N3 C13 -79.5(5) . .
C19 C20 N4 C16 1.8(6) . .
C19 C20 N4 Cu2 176.6(3) . 1_454
C17 C16 N4 C20 -0.6(6) . .
C17 C16 N4 Cu2 -175.5(3) . 1_454
C28 C27 N5 C26 1.4(6) . .
C28 C27 N5 Cu1 -179.5(3) . .
C25 C26 N5 C27 -4.1(6) . .
C25 C26 N5 Cu1 176.9(3) . .
O6 Cu1 N5 C27 164.0(3) . .
O9 Cu1 N5 C27 -46.8(3) 1_445 .
O3 Cu1 N5 C27 40.9(3) 2_656 .
O6 Cu1 N5 C26 -17.0(3) . .
O9 Cu1 N5 C26 132.2(3) 1_445 .
O3 Cu1 N5 C26 -140.1(3) 2_656 .
O3 C9 O2 Cu2 8.4(7) . 2_656
C8 C9 O2 Cu2 -172.0(3) . 2_656
O2 C9 O3 Cu1 22.3(6) . 2_656
C8 C9 O3 Cu1 -157.4(3) . 2_656
O6 C12 O5 Cu2 -49.3(5) . .
C11 C12 O5 Cu2 127.4(3) . .
O2 Cu2 O5 C12 124.0(3) 2_656 .
O10 Cu2 O5 C12 30.2(3) . .
O10 Cu2 O5 C12 -52.5(3) 2_556 .
N4 Cu2 O5 C12 -145.2(3) 1_656 .
Cu2 Cu2 O5 C12 -11.3(3) 2_556 .
O5 C12 O6 Cu1 -8.7(5) . .
C11 C12 O6 Cu1 174.4(2) . .
O10 Cu1 O6 C12 71.8(3) . .
N5 Cu1 O6 C12 -107.9(3) . .
O9 Cu1 O6 C12 162.3(3) 1_445 .
O3 Cu1 O6 C12 -17.0(3) 2_656 .
O8 C15 O9 Cu1 14.2(7) . 1_665
C14 C15 O9 Cu1 -166.5(3) . 1_665
O6 Cu1 O10 Cu2 -73.99(14) . .
O9 Cu1 O10 Cu2 136.83(14) 1_445 .
O3 Cu1 O10 Cu2 49.13(13) 2_656 .
O6 Cu1 O10 Cu2 35.75(14) . 2_556
O9 Cu1 O10 Cu2 -113.42(14) 1_445 2_556
O3 Cu1 O10 Cu2 158.87(13) 2_656 2_556
O2 Cu2 O10 Cu1 -70.28(15) 2_656 .
O10 Cu2 O10 Cu1 122.00(17) 2_556 .
O5 Cu2 O10 Cu1 37.40(13) . .
Cu2 Cu2 O10 Cu1 122.00(17) 2_556 .
O2 Cu2 O10 Cu2 167.72(12) 2_656 2_556
O10 Cu2 O10 Cu2 0.0 2_556 2_556
O5 Cu2 O10 Cu2 -84.59(11) . 2_556
