#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305404.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_4305404
loop_
_publ_author_name
'Banglin Chen'
'Yanyan Ji'
'Ming Xue'
'Frank R. Fronczek'
'Eric J. Hurtado'
'Jalal U. Mondal'
'Chengdu Liang'
'Sheng Dai'
_publ_section_title
;
Metal-Organic Framework with Rationally Tuned Micropores for Selective
Adsorption of Water over Methanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5543
_journal_page_last               5545
_journal_paper_doi               10.1021/ic8004008
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H24 Cu2 N2 O8, 0.76(H2 O)'
_chemical_formula_sum            'C22 H25.52 Cu2 N2 O8.76'
_chemical_formula_weight         585.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 103.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9211(3)
_cell_length_b                   13.7081(3)
_cell_length_c                   9.1075(2)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    90
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.8
_cell_volume                     2537.99(9)
_computing_cell_refinement       'Bruker Apex-II '
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11868
_diffrn_reflns_theta_full        68.5
_diffrn_reflns_theta_max         68.5
_diffrn_reflns_theta_min         3.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1199
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack (1983) '
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       0.00026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.042
_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)+(0.0719P)²+1.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                3814
_reflns_number_total             4241
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic8004008-file003_3.cif
_cod_data_source_block           1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2'
_cod_database_code               4305404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.30000(3) 0.47371(4) 0.31601(7) 0.0152(2) Uani 1 1 d . . .
Cu2 Cu 0.19453(3) 0.56581(4) 0.17073(7) 0.0145(2) Uani 1 1 d . . .
O1 O 0.24601(17) 0.4650(3) 0.4659(4) 0.0223(8) Uani 1 1 d . . .
O2 O 0.15064(19) 0.5259(3) 0.3318(4) 0.0234(9) Uani 1 1 d . . .
O3 O 0.32976(18) 0.6043(3) 0.3938(4) 0.0231(9) Uani 1 1 d . . .
O4 O 0.23484(19) 0.6789(3) 0.2913(4) 0.0243(9) Uani 1 1 d . . .
O5 O 0.33976(19) 0.4980(3) 0.1436(4) 0.0241(9) Uani 1 1 d . . .
O6 O 0.25273(19) 0.5881(3) 0.0318(4) 0.0214(9) Uani 1 1 d . . .
O7 O 0.25411(19) 0.3568(3) 0.2150(4) 0.0248(9) Uani 1 1 d . . .
O8 O 0.16799(19) 0.4376(3) 0.0760(4) 0.0219(9) Uani 1 1 d . . .
N1 N 0.3781(2) 0.3983(3) 0.4703(5) 0.0154(10) Uani 1 1 d . . .
N2 N 0.6171(2) 0.1462(4) 1.0216(5) 0.0170(10) Uani 1 1 d . . .
C1 C 0.4258(4) 0.4435(5) 0.5654(8) 0.048(2) Uani 1 1 d . . .
H1 H 0.4275 0.5126 0.5592 0.057 Uiso 1 1 calc R . .
C2 C 0.4732(4) 0.3982(5) 0.6724(7) 0.0423(19) Uani 1 1 d . . .
H2 H 0.5072 0.4356 0.7351 0.051 Uiso 1 1 calc R . .
C3 C 0.4720(3) 0.3005(5) 0.6893(6) 0.0195(12) Uani 1 1 d . . .
C4 C 0.4218(4) 0.2524(6) 0.5931(10) 0.073(3) Uani 1 1 d . . .
H4 H 0.4181 0.1836 0.6005 0.087 Uiso 1 1 calc R . .
C5 C 0.3766(4) 0.3029(5) 0.4858(9) 0.059(3) Uani 1 1 d . . .
H5 H 0.3428 0.2672 0.4196 0.071 Uiso 1 1 calc R . .
C6 C 0.6222(3) 0.2401(5) 0.9966(7) 0.0343(16) Uani 1 1 d . . .
H6 H 0.6591 0.2739 1.0556 0.041 Uiso 1 1 calc R . .
C7 C 0.5775(3) 0.2926(5) 0.8906(7) 0.0368(16) Uani 1 1 d . . .
H7 H 0.5844 0.3602 0.8774 0.044 Uiso 1 1 calc R . .
C8 C 0.5228(3) 0.2466(4) 0.8035(5) 0.0146(11) Uani 1 1 d . . .
C9 C 0.5178(3) 0.1467(4) 0.8248(6) 0.0204(12) Uani 1 1 d . . .
H9 H 0.4822 0.1108 0.7652 0.024 Uiso 1 1 calc R . .
C10 C 0.5653(3) 0.1001(5) 0.9336(5) 0.0201(12) Uani 1 1 d . . .
H10 H 0.5612 0.0319 0.9468 0.024 Uiso 1 1 calc R . .
C11 C 0.1860(2) 0.4831(4) 0.4456(5) 0.0169(11) Uani 1 1 d . . .
C12 C 0.1517(3) 0.4485(4) 0.5679(5) 0.0170(12) Uani 1 1 d . . .
H12 H 0.1047 0.4332 0.5188 0.020 Uiso 1 1 calc R . .
C13 C 0.3163(3) 0.8572(4) 0.3496(6) 0.0177(12) Uani 1 1 d . . .
H13A H 0.2697 0.8717 0.3008 0.021 Uiso 1 1 calc R . .
H13B H 0.3389 0.8401 0.2691 0.021 Uiso 1 1 calc R . .
C14 C 0.3191(3) 0.7705(4) 0.4551(6) 0.0236(13) Uani 1 1 d . . .
H14A H 0.3654 0.7591 0.5094 0.028 Uiso 1 1 calc R . .
H14B H 0.2938 0.7860 0.5312 0.028 Uiso 1 1 calc R . .
C15 C 0.2921(3) 0.6791(4) 0.3732(5) 0.0195(12) Uani 1 1 d . . .
C16 C 0.1532(3) 0.5323(4) 0.6797(6) 0.0363(15) Uani 1 1 d . . .
H16A H 0.1322 0.5900 0.6253 0.054 Uiso 1 1 calc R . .
H16B H 0.1989 0.5476 0.7295 0.054 Uiso 1 1 calc R . .
H16C H 0.1294 0.5130 0.7558 0.054 Uiso 1 1 calc R . .
C17 C 0.3094(3) 0.5547(4) 0.0408(5) 0.0199(12) Uani 1 1 d . . .
C18 C 0.3422(3) 0.5810(4) -0.0863(6) 0.0255(13) Uani 1 1 d . . .
H18 H 0.3281 0.5306 -0.1669 0.031 Uiso 1 1 calc R . .
C19 C 0.3180(3) 0.6797(5) -0.1574(6) 0.0256(13) Uani 1 1 d . . .
H19A H 0.3406 0.6936 -0.2391 0.031 Uiso 1 1 calc R . .
H19B H 0.2703 0.6747 -0.2041 0.031 Uiso 1 1 calc R . .
C20 C 0.17081(18) 0.2659(3) 0.0472(4) 0.0233(13) Uani 1 1 d . . .
H20A H 0.1907 0.2504 -0.0385 0.028 Uiso 1 1 calc R . .
H20B H 0.1229 0.2745 0.0061 0.028 Uiso 1 1 calc R . .
C21 C 0.19980(18) 0.3617(3) 0.1191(4) 0.0191(12) Uani 1 1 d R . .
C22 C 0.41566(18) 0.5768(3) -0.0392(4) 0.068(2) Uani 1 1 d R . .
H22A H 0.4341 0.5944 -0.1250 0.103 Uiso 1 1 calc R . .
H22B H 0.4295 0.5105 -0.0057 0.103 Uiso 1 1 calc R . .
H22C H 0.4315 0.6226 0.0439 0.103 Uiso 1 1 calc R . .
O1W O 0.4634(9) 0.6410(13) 0.359(3) 0.125(10) Uani 0.437(19) 1 d P . .
O2W O 0.0267(15) 0.379(3) 0.189(4) 0.18(2) Uani 0.33(3) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 Cu1 O3 89.44(18) . . ?
O1 Cu1 O5 168.82(16) . . ?
O3 Cu1 O5 88.62(17) . . ?
O1 Cu1 O7 88.75(18) . . ?
O3 Cu1 O7 168.38(17) . . ?
O5 Cu1 O7 90.94(17) . . ?
O1 Cu1 N1 89.39(16) . . ?
O3 Cu1 N1 94.28(17) . . ?
O5 Cu1 N1 101.73(16) . . ?
O7 Cu1 N1 97.17(16) . . ?
O1 Cu1 Cu2 80.02(11) . . ?
O3 Cu1 Cu2 84.30(11) . . ?
O5 Cu1 Cu2 88.83(11) . . ?
O7 Cu1 Cu2 84.09(11) . . ?
N1 Cu1 Cu2 169.32(12) . . ?
O4 Cu2 O6 89.30(17) . . ?
O4 Cu2 O8 168.78(15) . . ?
O6 Cu2 O8 90.59(17) . . ?
O4 Cu2 O2 90.97(17) . . ?
O6 Cu2 O2 168.40(15) . . ?
O8 Cu2 O2 86.91(17) . . ?
O4 Cu2 N2 96.18(17) . 3_454 ?
O6 Cu2 N2 90.13(16) . 3_454 ?
O8 Cu2 N2 95.03(17) . 3_454 ?
O2 Cu2 N2 101.36(16) . 3_454 ?
O4 Cu2 Cu1 84.20(11) . . ?
O6 Cu2 Cu1 79.91(10) . . ?
O8 Cu2 Cu1 84.73(11) . . ?
O2 Cu2 Cu1 88.58(11) . . ?
N2 Cu2 Cu1 170.03(12) 3_454 . ?
C11 O1 Cu1 127.3(3) . . ?
C11 O2 Cu2 116.8(3) . . ?
C15 O3 Cu1 122.9(3) . . ?
C15 O4 Cu2 123.8(4) . . ?
C17 O5 Cu1 117.4(3) . . ?
C17 O6 Cu2 128.1(3) . . ?
C21 O7 Cu1 122.6(3) . . ?
C21 O8 Cu2 122.0(3) . . ?
C1 N1 C5 115.6(5) . . ?
C1 N1 Cu1 123.1(4) . . ?
C5 N1 Cu1 120.9(4) . . ?
C6 N2 C10 116.3(5) . . ?
C6 N2 Cu2 122.0(4) . 3_546 ?
C10 N2 Cu2 121.0(4) . 3_546 ?
N1 C1 C2 124.6(7) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 116.0(6) . . ?
C2 C3 C8 122.7(5) . . ?
C4 C3 C8 121.3(5) . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 124.3(6) . . ?
N2 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 116.6(5) . . ?
C7 C8 C3 122.1(4) . . ?
C9 C8 C3 121.3(4) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 123.5(6) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
O1 C11 O2 125.8(5) . . ?
O1 C11 C12 117.1(4) . . ?
O2 C11 C12 117.0(4) . . ?
C13 C12 C16 110.4(4) 4_546 . ?
C13 C12 C11 112.5(4) 4_546 . ?
C16 C12 C11 108.1(4) . . ?
C13 C12 H12 108.6 4_546 . ?
C16 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
C14 C13 C12 112.4(4) . 4_556 ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 4_556 . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 4_556 . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 112.7(4) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O4 C15 O3 123.7(5) . . ?
O4 C15 C14 119.6(5) . . ?
O3 C15 C14 116.7(5) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 O5 125.0(5) . . ?
O6 C17 C18 116.9(5) . . ?
O5 C17 C18 118.1(5) . . ?
C22 C18 C17 113.0(4) . . ?
C22 C18 C19 111.7(5) . . ?
C17 C18 C19 111.5(5) . . ?
C22 C18 H18 106.7 . . ?
C17 C18 H18 106.7 . . ?
C19 C18 H18 106.7 . . ?
C20 C19 C18 114.8(5) 4 . ?
C20 C19 H19A 108.6 4 . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 4 . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 113.4(3) . 4_545 ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 4_545 . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 4_545 . ?
H20A C20 H20B 107.7 . . ?
O8 C21 O7 126.0(4) . . ?
O8 C21 C20 117.0(3) . . ?
O7 C21 C20 117.0(3) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 O1 1.971(4) . ?
Cu1 O3 1.971(4) . ?
Cu1 O5 1.971(4) . ?
Cu1 O7 1.979(4) . ?
Cu1 N1 2.151(4) . ?
Cu1 Cu2 2.6141(8) . ?
Cu2 O4 1.971(4) . ?
Cu2 O6 1.976(4) . ?
Cu2 O8 1.978(4) . ?
Cu2 O2 1.983(4) . ?
Cu2 N2 2.155(5) 3_454 ?
O1 C11 1.251(6) . ?
O2 C11 1.266(6) . ?
O3 C15 1.280(6) . ?
O4 C15 1.252(6) . ?
O5 C17 1.265(7) . ?
O6 C17 1.257(7) . ?
O7 C21 1.261(5) . ?
O8 C21 1.248(6) . ?
N1 C1 1.312(8) . ?
N1 C5 1.317(9) . ?
N2 C6 1.316(8) . ?
N2 C10 1.344(7) . ?
N2 Cu2 2.155(5) 3_546 ?
C1 C2 1.364(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.350(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(9) . ?
C3 C8 1.494(5) . ?
C4 C5 1.375(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.377(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(8) . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.535(7) . ?
C12 C13 1.530(7) 4_546 ?
C12 C16 1.531(6) . ?
C12 H12 1.0000 . ?
C13 C14 1.521(7) . ?
C13 C12 1.530(7) 4_556 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.498(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(7) . ?
C18 C22 1.496(7) . ?
C18 C19 1.534(8) . ?
C18 H18 1.0000 . ?
C19 C20 1.532(7) 4 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5273 . ?
C20 C19 1.532(7) 4_545 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 Cu2 O4 83.21(18) . . . . ?
O3 Cu1 Cu2 O4 -7.23(16) . . . . ?
O5 Cu1 Cu2 O4 -95.96(17) . . . . ?
O7 Cu1 Cu2 O4 173.0(2) . . . . ?
O1 Cu1 Cu2 O6 173.5(2) . . . . ?
O3 Cu1 Cu2 O6 83.08(16) . . . . ?
O5 Cu1 Cu2 O6 -5.64(16) . . . . ?
O7 Cu1 Cu2 O6 -96.71(17) . . . . ?
O1 Cu1 Cu2 O8 -94.94(18) . . . . ?
O3 Cu1 Cu2 O8 174.62(19) . . . . ?
O5 Cu1 Cu2 O8 85.89(16) . . . . ?
O7 Cu1 Cu2 O8 -5.17(16) . . . . ?
O1 Cu1 Cu2 O2 -7.91(18) . . . . ?
O3 Cu1 Cu2 O2 -98.35(16) . . . . ?
O5 Cu1 Cu2 O2 172.92(19) . . . . ?
O3 Cu1 O1 C11 97.2(5) . . . . ?
O7 Cu1 O1 C11 -71.3(5) . . . . ?
N1 Cu1 O1 C11 -168.5(5) . . . . ?
Cu2 Cu1 O1 C11 12.9(5) . . . . ?
O4 Cu2 O2 C11 -77.7(4) . . . . ?
O8 Cu2 O2 C11 91.3(4) . . . . ?
N2 Cu2 O2 C11 -174.2(4) 3_454 . . . ?
Cu1 Cu2 O2 C11 6.5(4) . . . . ?
O1 Cu1 O3 C15 -70.6(4) . . . . ?
O5 Cu1 O3 C15 98.4(4) . . . . ?
N1 Cu1 O3 C15 -160.0(4) . . . . ?
Cu2 Cu1 O3 C15 9.4(4) . . . . ?
O6 Cu2 O4 C15 -71.8(4) . . . . ?
O2 Cu2 O4 C15 96.6(4) . . . . ?
N2 Cu2 O4 C15 -161.9(4) 3_454 . . . ?
Cu1 Cu2 O4 C15 8.1(4) . . . . ?
O3 Cu1 O5 C17 -75.7(4) . . . . ?
O7 Cu1 O5 C17 92.7(4) . . . . ?
N1 Cu1 O5 C17 -169.7(4) . . . . ?
Cu2 Cu1 O5 C17 8.7(4) . . . . ?
O4 Cu2 O6 C17 88.9(5) . . . . ?
O8 Cu2 O6 C17 -79.9(5) . . . . ?
N2 Cu2 O6 C17 -174.9(5) 3_454 . . . ?
Cu1 Cu2 O6 C17 4.7(4) . . . . ?
O1 Cu1 O7 C21 84.9(4) . . . . ?
O5 Cu1 O7 C21 -83.9(4) . . . . ?
N1 Cu1 O7 C21 174.1(4) . . . . ?
Cu2 Cu1 O7 C21 4.8(3) . . . . ?
O6 Cu2 O8 C21 87.4(4) . . . . ?
O2 Cu2 O8 C21 -81.2(4) . . . . ?
N2 Cu2 O8 C21 177.6(4) 3_454 . . . ?
Cu1 Cu2 O8 C21 7.6(4) . . . . ?
O1 Cu1 N1 C1 -93.4(6) . . . . ?
O3 Cu1 N1 C1 -4.0(6) . . . . ?
O5 Cu1 N1 C1 85.5(6) . . . . ?
O7 Cu1 N1 C1 178.0(6) . . . . ?
O1 Cu1 N1 C5 79.2(6) . . . . ?
O3 Cu1 N1 C5 168.6(6) . . . . ?
O5 Cu1 N1 C5 -101.9(6) . . . . ?
O7 Cu1 N1 C5 -9.5(6) . . . . ?
C5 N1 C1 C2 1.8(12) . . . . ?
Cu1 N1 C1 C2 174.8(7) . . . . ?
N1 C1 C2 C3 -2.1(14) . . . . ?
C1 C2 C3 C4 0.8(12) . . . . ?
C1 C2 C3 C8 179.4(6) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C8 C3 C4 C5 -178.0(7) . . . . ?
C1 N1 C5 C4 -0.3(13) . . . . ?
Cu1 N1 C5 C4 -173.4(7) . . . . ?
C3 C4 C5 N1 -1.0(16) . . . . ?
C10 N2 C6 C7 1.7(10) . . . . ?
Cu2 N2 C6 C7 172.7(5) 3_546 . . . ?
N2 C6 C7 C8 0.7(11) . . . . ?
C6 C7 C8 C9 -2.8(9) . . . . ?
C6 C7 C8 C3 178.6(5) . . . . ?
C2 C3 C8 C7 -5.6(8) . . . . ?
C4 C3 C8 C7 173.0(9) . . . . ?
C2 C3 C8 C9 175.9(8) . . . . ?
C4 C3 C8 C9 -5.5(8) . . . . ?
C7 C8 C9 C10 2.5(8) . . . . ?
C3 C8 C9 C10 -178.8(4) . . . . ?
C6 N2 C10 C9 -2.0(8) . . . . ?
Cu2 N2 C10 C9 -173.1(4) 3_546 . . . ?
C8 C9 C10 N2 -0.1(8) . . . . ?
Cu1 O1 C11 O2 -12.4(9) . . . . ?
Cu1 O1 C11 C12 166.1(4) . . . . ?
Cu2 O2 C11 O1 0.9(8) . . . . ?
Cu2 O2 C11 C12 -177.7(3) . . . . ?
O1 C11 C12 C13 -29.0(7) . . . 4_546 ?
O2 C11 C12 C13 149.7(5) . . . 4_546 ?
O1 C11 C12 C16 93.2(6) . . . . ?
O2 C11 C12 C16 -88.1(6) . . . . ?
C12 C13 C14 C15 -175.9(4) 4_556 . . . ?
Cu2 O4 C15 O3 -3.6(7) . . . . ?
Cu2 O4 C15 C14 177.3(3) . . . . ?
Cu1 O3 C15 O4 -6.5(7) . . . . ?
Cu1 O3 C15 C14 172.6(3) . . . . ?
C13 C14 C15 O4 -55.5(7) . . . . ?
C13 C14 C15 O3 125.3(5) . . . . ?
Cu2 O6 C17 O5 0.8(8) . . . . ?
Cu2 O6 C17 C18 177.7(4) . . . . ?
Cu1 O5 C17 O6 -8.2(8) . . . . ?
Cu1 O5 C17 C18 175.0(4) . . . . ?
O6 C17 C18 C22 155.4(5) . . . . ?
O5 C17 C18 C22 -27.5(7) . . . . ?
O6 C17 C18 C19 28.7(7) . . . . ?
O5 C17 C18 C19 -154.2(5) . . . . ?
C22 C18 C19 C20 -69.1(6) . . . 4 ?
C17 C18 C19 C20 58.3(7) . . . 4 ?
Cu2 O8 C21 O7 -6.6(6) . . . . ?
Cu2 O8 C21 C20 174.40(16) . . . . ?
Cu1 O7 C21 O8 -0.5(6) . . . . ?
Cu1 O7 C21 C20 178.49(17) . . . . ?
C19 C20 C21 O8 -143.4(5) 4_545 . . . ?
C19 C20 C21 O7 37.5(3) 4_545 . . . ?
