#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105713.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_7105713
loop_
_publ_author_name
'Yasutaka Inubushi'
'Satoshi Horike'
'Tomohiro Fukushima'
'George Akiyama'
'Ryotaro Matsuda'
'Susumu Kitagawa'
_publ_section_title
;
 Modification of Flexible Part in Cu2+ Interdigitated Framework for
 CH4/CO2 Separation (structures: 'C24 H18 Cu N2 O8' and 'C42 H34 Cu N2
 O10')
;
_journal_name_full               Chem.Commun.
_journal_page_first              9229
_journal_paper_doi               10.1039/c0cc01294g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C42 H34 Cu N2 O10'
_chemical_formula_weight         790.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.481(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.078(9)
_cell_length_b                   11.080(4)
_cell_length_c                   15.594(6)
_cell_measurement_reflns_used    55430
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.10
_cell_volume                     3824(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55430
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(REQABA; Jacobson.,1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0655
_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)+(0.1038P)²+3.3065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                7529
_reflns_number_total             8750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01294G.TXT
_cod_data_source_block           crystalclear
_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_cell_volume        3824(2)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7105713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.5000 0.11547(4) 0.7500 0.02352(15) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.18521(4) 0.2500 0.02238(14) Uani 1 2 d S . .
N1 N 0.0000 1.0045(3) 0.2500 0.0195(6) Uani 1 2 d S . .
C1 C 0.5000 0.5473(3) 0.7500 0.0207(7) Uani 1 2 d S . .
C2 C 0.0000 0.6169(3) 0.2500 0.0191(7) Uani 1 2 d S . .
O1 O 0.41930(8) 0.11821(16) 0.76821(13) 0.0267(4) Uani 1 1 d . . .
N2 N 0.5000 0.2953(3) 0.7500 0.0230(6) Uani 1 2 d S . .
O2 O 0.08014(8) 0.18260(17) 0.23129(13) 0.0271(4) Uani 1 1 d . . .
N3 N 0.5000 0.9348(3) 0.7500 0.0199(6) Uani 1 2 d S . .
N4 N 0.0000 0.3664(3) 0.2500 0.0241(6) Uani 1 2 d S . .
O3 O 0.44287(9) 0.1179(2) 0.58380(13) 0.0349(5) Uani 1 1 d . . .
O4 O 0.05654(10) 0.1983(2) 0.41524(13) 0.0374(5) Uani 1 1 d . . .
C3 C 0.5000 0.6824(3) 0.7500 0.0202(7) Uani 1 2 d S . .
C4 C 0.54133(12) 0.8725(2) 0.81265(17) 0.0227(5) Uani 1 1 d . . .
H1 H 0.5704 0.9153 0.8565 0.027 Uiso 1 1 calc R . .
O5 O 0.44728(10) 0.1647(3) 0.91313(16) 0.0465(6) Uani 1 1 d . . .
O6 O 0.05242(10) 0.1415(3) 0.08543(15) 0.0458(6) Uani 1 1 d . . .
O7 O 0.13147(10) 0.1023(2) 0.00393(14) 0.0422(6) Uani 1 1 d . . .
C5 C 0.04351(12) 0.8173(2) 0.31326(17) 0.0225(5) Uani 1 1 d . . .
H2 H 0.0733 0.7765 0.3575 0.027 Uiso 1 1 calc R . .
C6 C 0.0000 0.7528(3) 0.2500 0.0211(7) Uani 1 2 d S . .
O8 O 0.36970(10) 0.2166(2) 0.99325(14) 0.0431(6) Uani 1 1 d . . .
C7 C 0.04258(11) 0.9420(2) 0.31064(17) 0.0235(5) Uani 1 1 d . . .
H3 H 0.0728 0.9848 0.3528 0.028 Uiso 1 1 calc R . .
C8 C 0.30009(12) 0.1862(2) 0.75181(18) 0.0246(5) Uani 1 1 d . . .
H4 H 0.3109 0.1662 0.6998 0.030 Uiso 1 1 calc R . .
C9 C 0.54241(12) 0.7477(2) 0.81462(17) 0.0236(5) Uani 1 1 d . . .
H5 H 0.5718 0.7070 0.8596 0.028 Uiso 1 1 calc R . .
C10 C 0.34462(11) 0.1853(2) 0.83384(18) 0.0240(5) Uani 1 1 d . . .
C11 C 0.15617(12) 0.1353(2) 0.16301(18) 0.0246(5) Uani 1 1 d . . .
C12 C 0.20113(11) 0.1406(2) 0.24545(17) 0.0237(5) Uani 1 1 d . . .
H6 H 0.1898 0.1572 0.2976 0.028 Uiso 1 1 calc R . .
C13 C 0.10046(12) 0.2017(3) 0.49516(18) 0.0269(6) Uani 1 1 d . . .
C14 C 0.39963(12) 0.1223(2) 0.50349(18) 0.0252(5) Uani 1 1 d . . .
C15 C 0.17281(13) 0.1110(3) 0.08535(18) 0.0292(6) Uani 1 1 d . . .
C16 C 0.15905(13) 0.2332(3) 0.49622(19) 0.0317(6) Uani 1 1 d . . .
H7 H 0.1680 0.2505 0.4423 0.038 Uiso 1 1 calc R . .
C17 C 0.40812(12) 0.1533(2) 0.83865(19) 0.0273(6) Uani 1 1 d . . .
C18 C 0.26154(12) 0.1222(2) 0.25214(17) 0.0245(5) Uani 1 1 d . . .
C19 C 0.05169(12) 0.5529(3) 0.2916(2) 0.0335(7) Uani 1 1 d . . .
H8 H 0.0877 0.5936 0.3206 0.040 Uiso 1 1 calc R . .
C20 C 0.09158(12) 0.1547(2) 0.15920(19) 0.0271(6) Uani 1 1 d . . .
C21 C 0.34037(13) 0.0944(3) 0.49989(19) 0.0307(6) Uani 1 1 d . . .
H9 H 0.3304 0.0755 0.5527 0.037 Uiso 1 1 calc R . .
C22 C 0.44978(12) 0.4829(3) 0.7020(2) 0.0331(7) Uani 1 1 d . . .
H10 H 0.4149 0.5236 0.6687 0.040 Uiso 1 1 calc R . .
C23 C 0.41316(12) 0.1535(3) 0.4255(2) 0.0335(6) Uani 1 1 d . . .
H11 H 0.4529 0.1745 0.4272 0.040 Uiso 1 1 calc R . .
C24 C 0.24042(12) 0.2157(3) 0.74417(18) 0.0264(5) Uani 1 1 d . . .
C25 C 0.36809(12) 0.1538(3) 0.34510(19) 0.0322(6) Uani 1 1 d . . .
H12 H 0.3780 0.1746 0.2925 0.039 Uiso 1 1 calc R . .
C26 C 0.32841(13) 0.2160(3) 0.91140(18) 0.0296(6) Uani 1 1 d . . .
C27 C 0.20421(12) 0.2392(3) 0.57658(18) 0.0293(6) Uani 1 1 d . . .
H13 H 0.2433 0.2628 0.5766 0.035 Uiso 1 1 calc R . .
C28 C 0.29598(12) 0.0944(3) 0.41913(18) 0.0289(6) Uani 1 1 d . . .
H14 H 0.2562 0.0737 0.4178 0.035 Uiso 1 1 calc R . .
C29 C 0.13390(13) 0.1781(3) 0.6541(2) 0.0326(6) Uani 1 1 d . . .
H15 H 0.1251 0.1585 0.7078 0.039 Uiso 1 1 calc R . .
C30 C 0.19292(12) 0.2112(3) 0.65714(18) 0.0267(5) Uani 1 1 d . . .
C31 C 0.08805(12) 0.1734(3) 0.57477(19) 0.0324(6) Uani 1 1 d . . .
H16 H 0.0487 0.1511 0.5748 0.039 Uiso 1 1 calc R . .
C32 C 0.22638(13) 0.2466(3) 0.82290(19) 0.0327(6) Uani 1 1 d . . .
H17 H 0.1863 0.2673 0.8198 0.039 Uiso 1 1 calc R . .
C33 C 0.30865(11) 0.1241(2) 0.33977(17) 0.0239(5) Uani 1 1 d . . .
C34 C 0.45137(12) 0.3587(3) 0.7034(2) 0.0343(7) Uani 1 1 d . . .
H18 H 0.4170 0.3162 0.6704 0.041 Uiso 1 1 calc R . .
C35 C 0.26936(14) 0.2476(3) 0.90496(19) 0.0350(7) Uani 1 1 d . . .
H19 H 0.2585 0.2697 0.9565 0.042 Uiso 1 1 calc R . .
C36 C 0.27641(12) 0.0986(3) 0.17250(18) 0.0298(6) Uani 1 1 d . . .
H20 H 0.3171 0.0859 0.1749 0.036 Uiso 1 1 calc R . .
C37 C 0.23335(14) 0.0934(3) 0.09117(19) 0.0345(7) Uani 1 1 d . . .
H21 H 0.2449 0.0780 0.0391 0.041 Uiso 1 1 calc R . .
O9 O 0.1593(2) 0.5965(4) 0.4751(3) 0.1022(13) Uiso 1 1 d . . .
C38 C 0.1627(3) 0.5669(5) 0.5506(4) 0.0808(14) Uiso 1 1 d . . .
C39 C 0.2217(3) 0.5622(7) 0.6168(4) 0.107(2) Uiso 1 1 d . . .
H22 H 0.2531 0.5654 0.5867 0.161 Uiso 1 1 calc R . .
H23 H 0.2252 0.4876 0.6505 0.161 Uiso 1 1 calc R . .
H24 H 0.2259 0.6303 0.6571 0.161 Uiso 1 1 calc R . .
O10 O 0.3397(3) 0.5533(6) 0.0235(4) 0.154(2) Uiso 1 1 d . . .
C40 C 0.2753(4) 0.5666(8) -0.1130(5) 0.134(3) Uiso 1 1 d . . .
H25 H 0.2461 0.5576 -0.0793 0.201 Uiso 1 1 calc R . .
H26 H 0.2663 0.5093 -0.1619 0.201 Uiso 1 1 calc R . .
H27 H 0.2731 0.6480 -0.1366 0.201 Uiso 1 1 calc R . .
C41 C 0.3369(4) 0.5437(7) -0.0534(5) 0.109(2) Uiso 1 1 d . . .
C42 C 0.1073(4) 0.5385(8) 0.5715(5) 0.131(3) Uiso 1 1 d . . .
H28 H 0.0732 0.5600 0.5213 0.196 Uiso 1 1 calc R . .
H29 H 0.1054 0.5836 0.6239 0.196 Uiso 1 1 calc R . .
H30 H 0.1061 0.4527 0.5833 0.196 Uiso 1 1 calc R . .
C43 C 0.3886(5) 0.5187(10) -0.0775(7) 0.184(4) Uiso 1 1 d . . .
H31 H 0.4234 0.5519 -0.0332 0.275 Uiso 1 1 calc R . .
H32 H 0.3857 0.5545 -0.1354 0.275 Uiso 1 1 calc R . .
H33 H 0.3933 0.4319 -0.0810 0.275 Uiso 1 1 calc R . .
C44 C 0.04983(12) 0.4281(2) 0.2902(2) 0.0325(6) Uani 1 1 d . . .
H34 H 0.0852 0.3852 0.3188 0.039 Uiso 1 1 calc R . .
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'
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'
H H 0.0000 0.0000 '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 O1 178.23(11) 2_656 . ?
O1 Cu1 N2 89.11(5) 2_656 . ?
O1 Cu1 N2 89.11(5) . . ?
O1 Cu1 N3 90.89(5) 2_656 1_545 ?
O1 Cu1 N3 90.89(5) . 1_545 ?
N2 Cu1 N3 180.000(1) . 1_545 ?
O2 Cu2 O2 178.30(11) 2 . ?
O2 Cu2 N1 89.15(5) 2 1_545 ?
O2 Cu2 N1 89.15(5) . 1_545 ?
O2 Cu2 N4 90.85(5) 2 . ?
O2 Cu2 N4 90.85(5) . . ?
N1 Cu2 N4 180.0 1_545 . ?
C7 N1 C7 118.1(3) 2 . ?
C7 N1 Cu2 120.94(15) 2 1_565 ?
C7 N1 Cu2 120.94(15) . 1_565 ?
C22 C1 C22 118.0(3) 2_656 . ?
C22 C1 C3 121.01(17) 2_656 . ?
C22 C1 C3 121.01(17) . . ?
C19 C2 C19 118.3(3) . 2 ?
C19 C2 C6 120.87(17) . . ?
C19 C2 C6 120.87(17) 2 . ?
C17 O1 Cu1 124.67(17) . . ?
C34 N2 C34 117.2(3) 2_656 . ?
C34 N2 Cu1 121.41(16) 2_656 . ?
C34 N2 Cu1 121.41(16) . . ?
C20 O2 Cu2 125.61(17) . . ?
C4 N3 C4 118.4(3) . 2_656 ?
C4 N3 Cu1 120.82(15) . 1_565 ?
C4 N3 Cu1 120.82(15) 2_656 1_565 ?
C44 N4 C44 118.2(3) 2 . ?
C44 N4 Cu2 120.91(16) 2 . ?
C44 N4 Cu2 120.91(16) . . ?
C9 C3 C9 117.4(3) 2_656 . ?
C9 C3 C1 121.31(16) 2_656 . ?
C9 C3 C1 121.31(16) . . ?
N3 C4 C9 122.2(2) . . ?
C7 C5 C6 119.4(2) . . ?
C5 C6 C5 118.1(3) 2 . ?
C5 C6 C2 120.95(16) 2 . ?
C5 C6 C2 120.95(16) . . ?
N1 C7 C5 122.5(2) . . ?
C24 C8 C10 122.4(2) . . ?
C4 C9 C3 119.9(2) . . ?
C8 C10 C26 118.7(2) . . ?
C8 C10 C17 120.4(2) . . ?
C26 C10 C17 120.9(2) . . ?
C15 C11 C12 119.2(2) . . ?
C15 C11 C20 120.7(2) . . ?
C12 C11 C20 120.0(2) . . ?
C18 C12 C11 122.0(2) . . ?
O4 C13 C31 121.5(3) . . ?
O4 C13 C16 119.0(3) . . ?
C31 C13 C16 119.5(2) . . ?
O3 C14 C23 121.9(2) . . ?
O3 C14 C21 119.0(3) . . ?
C23 C14 C21 119.1(2) . . ?
O7 C15 C37 118.6(3) . . ?
O7 C15 C11 122.1(3) . . ?
C37 C15 C11 119.3(2) . . ?
C27 C16 C13 120.1(3) . . ?
O1 C17 O5 124.4(3) . . ?
O1 C17 C10 118.2(2) . . ?
O5 C17 C10 117.5(3) . . ?
C12 C18 C36 117.1(2) . . ?
C12 C18 C33 121.8(2) . . ?
C36 C18 C33 121.2(2) . . ?
C2 C19 C44 119.1(2) . . ?
O6 C20 O2 124.5(3) . . ?
O6 C20 C11 118.2(3) . . ?
O2 C20 C11 117.3(2) . . ?
C28 C21 C14 120.3(3) . . ?
C34 C22 C1 119.5(3) . . ?
C14 C23 C25 119.9(3) . . ?
C8 C24 C32 117.0(2) . . ?
C8 C24 C30 121.9(2) . . ?
C32 C24 C30 121.1(2) . . ?
C23 C25 C33 121.9(3) . . ?
O8 C26 C35 118.7(3) . . ?
O8 C26 C10 121.5(3) . . ?
C35 C26 C10 119.7(2) . . ?
C16 C27 C30 121.4(2) . . ?
C21 C28 C33 121.6(3) . . ?
C31 C29 C30 122.1(3) . . ?
C27 C30 C29 117.3(2) . . ?
C27 C30 C24 122.7(2) . . ?
C29 C30 C24 120.0(2) . . ?
C29 C31 C13 119.5(3) . . ?
C35 C32 C24 122.1(3) . . ?
C28 C33 C25 117.1(2) . . ?
C28 C33 C18 122.1(2) . . ?
C25 C33 C18 120.7(2) . . ?
N2 C34 C22 123.0(3) . . ?
C32 C35 C26 120.0(3) . . ?
C37 C36 C18 122.0(3) . . ?
C36 C37 C15 120.4(3) . . ?
O9 C38 C42 117.7(6) . . ?
O9 C38 C39 119.5(6) . . ?
C42 C38 C39 122.8(6) . . ?
O10 C41 C43 119.4(8) . . ?
O10 C41 C40 112.7(8) . . ?
C43 C41 C40 127.9(8) . . ?
N4 C44 C19 122.7(2) . . ?
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 1.962(2) 2_656 ?
Cu1 O1 1.962(2) . ?
Cu1 N2 1.992(3) . ?
Cu1 N3 2.002(3) 1_545 ?
Cu2 O2 1.953(2) 2 ?
Cu2 O2 1.953(2) . ?
Cu2 N1 2.002(3) 1_545 ?
Cu2 N4 2.007(3) . ?
N1 C7 1.346(3) 2 ?
N1 C7 1.346(3) . ?
N1 Cu2 2.002(3) 1_565 ?
C1 C22 1.386(3) 2_656 ?
C1 C22 1.386(3) . ?
C1 C3 1.497(5) . ?
C2 C19 1.381(3) . ?
C2 C19 1.381(3) 2 ?
C2 C6 1.507(5) . ?
O1 C17 1.259(3) . ?
N2 C34 1.349(3) 2_656 ?
N2 C34 1.349(3) . ?
O2 C20 1.264(3) . ?
N3 C4 1.346(3) . ?
N3 C4 1.346(3) 2_656 ?
N3 Cu1 2.002(3) 1_565 ?
N4 C44 1.332(3) 2 ?
N4 C44 1.332(3) . ?
O3 C14 1.363(3) . ?
O4 C13 1.366(3) . ?
C3 C9 1.392(3) 2_656 ?
C3 C9 1.392(3) . ?
C4 C9 1.384(4) . ?
O5 C17 1.259(3) . ?
O6 C20 1.254(3) . ?
O7 C15 1.358(3) . ?
C5 C7 1.382(4) . ?
C5 C6 1.389(3) . ?
C6 C5 1.389(3) 2 ?
O8 C26 1.359(3) . ?
C8 C24 1.387(4) . ?
C8 C10 1.395(4) . ?
C10 C26 1.405(4) . ?
C10 C17 1.489(4) . ?
C11 C15 1.397(4) . ?
C11 C12 1.406(4) . ?
C11 C20 1.490(4) . ?
C12 C18 1.383(4) . ?
C13 C31 1.387(4) . ?
C13 C16 1.392(4) . ?
C14 C23 1.382(4) . ?
C14 C21 1.388(4) . ?
C15 C37 1.388(4) . ?
C16 C27 1.386(4) . ?
C18 C36 1.404(4) . ?
C18 C33 1.485(4) . ?
C19 C44 1.383(4) . ?
C21 C28 1.380(4) . ?
C22 C34 1.376(4) . ?
C23 C25 1.384(4) . ?
C24 C32 1.398(4) . ?
C24 C30 1.484(4) . ?
C25 C33 1.390(4) . ?
C26 C35 1.383(4) . ?
C27 C30 1.389(4) . ?
C28 C33 1.389(4) . ?
C29 C31 1.382(4) . ?
C29 C30 1.398(4) . ?
C32 C35 1.379(4) . ?
C36 C37 1.373(4) . ?
O9 C38 1.203(6) . ?
C38 C42 1.442(9) . ?
C38 C39 1.457(8) . ?
O10 C41 1.186(8) . ?
C40 C41 1.484(9) . ?
C41 C43 1.378(11) . ?
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 O1 C17 -68.5(2) 2_656 . . . ?
N2 Cu1 O1 C17 -68.6(2) . . . . ?
N3 Cu1 O1 C17 111.4(2) 1_545 . . . ?
O1 Cu1 N2 C34 -45.25(18) 2_656 . . 2_656 ?
O1 Cu1 N2 C34 134.75(18) . . . 2_656 ?
N3 Cu1 N2 C34 -111(100) 1_545 . . 2_656 ?
O1 Cu1 N2 C34 134.75(18) 2_656 . . . ?
O1 Cu1 N2 C34 -45.25(18) . . . . ?
N3 Cu1 N2 C34 69(100) 1_545 . . . ?
O2 Cu2 O2 C20 73.1(2) 2 . . . ?
N1 Cu2 O2 C20 73.2(2) 1_545 . . . ?
N4 Cu2 O2 C20 -106.8(2) . . . . ?
O2 Cu2 N4 C44 -39.98(18) 2 . . 2 ?
O2 Cu2 N4 C44 140.02(18) . . . 2 ?
N1 Cu2 N4 C44 75(45) 1_545 . . 2 ?
O2 Cu2 N4 C44 140.02(18) 2 . . . ?
O2 Cu2 N4 C44 -39.98(18) . . . . ?
N1 Cu2 N4 C44 -105(45) 1_545 . . . ?
C22 C1 C3 C9 162.8(2) 2_656 . . 2_656 ?
C22 C1 C3 C9 -17.2(2) . . . 2_656 ?
C22 C1 C3 C9 -17.2(2) 2_656 . . . ?
C22 C1 C3 C9 162.8(2) . . . . ?
C4 N3 C4 C9 -0.20(19) 2_656 . . . ?
Cu1 N3 C4 C9 179.80(19) 1_565 . . . ?
C7 C5 C6 C5 -0.76(18) . . . 2 ?
C7 C5 C6 C2 179.24(18) . . . . ?
C19 C2 C6 C5 159.1(2) . . . 2 ?
C19 C2 C6 C5 -20.9(2) 2 . . 2 ?
C19 C2 C6 C5 -20.9(2) . . . . ?
C19 C2 C6 C5 159.1(2) 2 . . . ?
C7 N1 C7 C5 -0.81(19) 2 . . . ?
Cu2 N1 C7 C5 179.19(19) 1_565 . . . ?
C6 C5 C7 N1 1.6(4) . . . . ?
N3 C4 C9 C3 0.4(4) . . . . ?
C9 C3 C9 C4 -0.19(18) 2_656 . . . ?
C1 C3 C9 C4 179.81(18) . . . . ?
C24 C8 C10 C26 -0.4(4) . . . . ?
C24 C8 C10 C17 -179.9(3) . . . . ?
C15 C11 C12 C18 -0.1(4) . . . . ?
C20 C11 C12 C18 179.5(2) . . . . ?
C12 C11 C15 O7 178.7(3) . . . . ?
C20 C11 C15 O7 -0.9(4) . . . . ?
C12 C11 C15 C37 -0.5(4) . . . . ?
C20 C11 C15 C37 179.9(3) . . . . ?
O4 C13 C16 C27 178.9(3) . . . . ?
C31 C13 C16 C27 -1.6(4) . . . . ?
Cu1 O1 C17 O5 -17.3(4) . . . . ?
Cu1 O1 C17 C10 161.87(18) . . . . ?
C8 C10 C17 O1 -5.5(4) . . . . ?
C26 C10 C17 O1 175.0(3) . . . . ?
C8 C10 C17 O5 173.7(3) . . . . ?
C26 C10 C17 O5 -5.8(4) . . . . ?
C11 C12 C18 C36 0.4(4) . . . . ?
C11 C12 C18 C33 -178.0(2) . . . . ?
C19 C2 C19 C44 -0.1(2) 2 . . . ?
C6 C2 C19 C44 179.9(2) . . . . ?
Cu2 O2 C20 O6 10.8(4) . . . . ?
Cu2 O2 C20 C11 -168.54(17) . . . . ?
C15 C11 C20 O6 4.2(4) . . . . ?
C12 C11 C20 O6 -175.4(3) . . . . ?
C15 C11 C20 O2 -176.4(3) . . . . ?
C12 C11 C20 O2 4.0(4) . . . . ?
O3 C14 C21 C28 -177.9(3) . . . . ?
C23 C14 C21 C28 2.0(5) . . . . ?
C22 C1 C22 C34 -0.1(2) 2_656 . . . ?
C3 C1 C22 C34 179.9(2) . . . . ?
O3 C14 C23 C25 178.3(3) . . . . ?
C21 C14 C23 C25 -1.5(5) . . . . ?
C10 C8 C24 C32 0.9(4) . . . . ?
C10 C8 C24 C30 -177.3(3) . . . . ?
C14 C23 C25 C33 0.4(5) . . . . ?
C8 C10 C26 O8 179.9(3) . . . . ?
C17 C10 C26 O8 -0.6(4) . . . . ?
C8 C10 C26 C35 -0.7(4) . . . . ?
C17 C10 C26 C35 178.8(3) . . . . ?
C13 C16 C27 C30 1.7(5) . . . . ?
C14 C21 C28 C33 -1.2(5) . . . . ?
C16 C27 C30 C29 -0.8(4) . . . . ?
C16 C27 C30 C24 179.4(3) . . . . ?
C31 C29 C30 C27 -0.2(5) . . . . ?
C31 C29 C30 C24 179.6(3) . . . . ?
C8 C24 C30 C27 -34.0(4) . . . . ?
C32 C24 C30 C27 147.9(3) . . . . ?
C8 C24 C30 C29 146.2(3) . . . . ?
C32 C24 C30 C29 -31.9(4) . . . . ?
C30 C29 C31 C13 0.2(5) . . . . ?
O4 C13 C31 C29 -179.9(3) . . . . ?
C16 C13 C31 C29 0.7(5) . . . . ?
C8 C24 C32 C35 -0.3(5) . . . . ?
C30 C24 C32 C35 177.9(3) . . . . ?
C21 C28 C33 C25 0.1(4) . . . . ?
C21 C28 C33 C18 178.9(3) . . . . ?
C23 C25 C33 C28 0.3(5) . . . . ?
C23 C25 C33 C18 -178.5(3) . . . . ?
C12 C18 C33 C28 27.3(4) . . . . ?
C36 C18 C33 C28 -151.1(3) . . . . ?
C12 C18 C33 C25 -154.0(3) . . . . ?
C36 C18 C33 C25 27.6(4) . . . . ?
C34 N2 C34 C22 -0.1(2) 2_656 . . . ?
Cu1 N2 C34 C22 179.9(2) . . . . ?
C1 C22 C34 N2 0.2(5) . . . . ?
C24 C32 C35 C26 -0.8(5) . . . . ?
O8 C26 C35 C32 -179.4(3) . . . . ?
C10 C26 C35 C32 1.3(5) . . . . ?
C12 C18 C36 C37 -0.2(4) . . . . ?
C33 C18 C36 C37 178.3(3) . . . . ?
C18 C36 C37 C15 -0.4(5) . . . . ?
O7 C15 C37 C36 -178.5(3) . . . . ?
C11 C15 C37 C36 0.7(5) . . . . ?
C44 N4 C44 C19 -0.1(2) 2 . . . ?
Cu2 N4 C44 C19 179.9(2) . . . . ?
C2 C19 C44 N4 0.1(5) . . . . ?
