#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:56:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116730.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_7116730
loop_
_publ_author_name
'Yuichi Takasaki'
'Satoshi Takamizawa'
_publ_section_title
;
 Reversible crystal deformation of a single-crystal host of copper(II)
 1-naphthoate-pyrazine through crystal phase transition induced by
 methanol vapor sorption
;
_journal_name_full               Chem.Commun.
_journal_page_first              5024
_journal_paper_doi               10.1039/C4cc09948F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C48 H32 Cu2 N2 O8'
_chemical_formula_weight         891.84
_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
_audit_update_record
;
2014-12-11 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.583(2)
_cell_angle_beta                 104.918(2)
_cell_angle_gamma                90.081(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4745(11)
_cell_length_b                   11.6064(12)
_cell_length_c                   17.0370(17)
_cell_measurement_reflns_used    7272
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.30
_cell_volume                     1982.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14013
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0429
_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)+(0.0705P)²+0.6849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                7440
_reflns_number_total             9616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09948f3.cif
_cod_data_source_block           a_90K
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116730
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 0.1471(3) 0.3852(3) 0.60091(17) 0.0227(6) Uani 1 1 d .
C2 C 0.2311(3) 0.3140(3) 0.66124(18) 0.0236(6) Uani 1 1 d .
C3 C 0.2416(3) 0.1910(2) 0.64249(18) 0.0230(6) Uani 1 1 d .
C4 C 0.1680(3) 0.1216(2) 0.57014(18) 0.0228(6) Uani 1 1 d .
H4 H 0.1036 0.1563 0.5310 0.027 Uiso 1 1 calc R
C5 C 0.1887(3) 0.0046(3) 0.5561(2) 0.0303(7) Uani 1 1 d .
H5 H 0.1396 -0.0402 0.5067 0.036 Uiso 1 1 calc R
C6 C 0.2812(3) -0.0497(3) 0.6134(2) 0.0319(7) Uani 1 1 d .
H6 H 0.2969 -0.1300 0.6021 0.038 Uiso 1 1 calc R
C7 C 0.3481(3) 0.0132(3) 0.6849(2) 0.0300(7) Uani 1 1 d .
H7 H 0.4078 -0.0248 0.7245 0.036 Uiso 1 1 calc R
C8 C 0.3314(3) 0.1347(3) 0.70239(19) 0.0263(6) Uani 1 1 d .
C9 C 0.4048(3) 0.1985(3) 0.7765(2) 0.0349(7) Uani 1 1 d .
H9 H 0.4659 0.1600 0.8150 0.042 Uiso 1 1 calc R
C10 C 0.3893(3) 0.3147(3) 0.7935(2) 0.0375(8) Uani 1 1 d .
H10 H 0.4372 0.3566 0.8443 0.045 Uiso 1 1 calc R
C11 C 0.3021(3) 0.3720(3) 0.73533(18) 0.0282(6) Uani 1 1 d .
H11 H 0.2918 0.4532 0.7475 0.034 Uiso 1 1 calc R
C12 C 0.1963(3) 0.6081(2) 0.47870(16) 0.0185(5) Uani 1 1 d .
C13 C 0.3060(3) 0.6807(2) 0.46641(17) 0.0204(6) Uani 1 1 d .
C14 C 0.2729(3) 0.7749(3) 0.42037(17) 0.0231(6) Uani 1 1 d .
C15 C 0.1416(3) 0.7941(3) 0.37750(19) 0.0292(7) Uani 1 1 d .
H15 H 0.0720 0.7420 0.3781 0.035 Uiso 1 1 calc R
C16 C 0.1144(3) 0.8870(3) 0.3353(2) 0.0377(8) Uani 1 1 d .
H16 H 0.0258 0.8993 0.3069 0.045 Uiso 1 1 calc R
C17 C 0.2165(3) 0.9650(3) 0.3334(2) 0.0387(8) Uani 1 1 d .
H17 H 0.1960 1.0301 0.3045 0.046 Uiso 1 1 calc R
C18 C 0.3431(3) 0.9478(3) 0.3723(2) 0.0319(7) Uani 1 1 d .
H18 H 0.4110 1.0007 0.3702 0.038 Uiso 1 1 calc R
C19 C 0.3761(3) 0.8518(3) 0.41633(18) 0.0245(6) Uani 1 1 d .
C20 C 0.5081(3) 0.8292(3) 0.45549(18) 0.0272(6) Uani 1 1 d .
H20 H 0.5774 0.8810 0.4539 0.033 Uiso 1 1 calc R
C21 C 0.5374(3) 0.7352(3) 0.49527(19) 0.0294(7) Uani 1 1 d .
H21 H 0.6271 0.7195 0.5189 0.035 Uiso 1 1 calc R
C22 C 0.4349(3) 0.6601(3) 0.50172(19) 0.0257(6) Uani 1 1 d .
H22 H 0.4559 0.5952 0.5307 0.031 Uiso 1 1 calc R
C23 C 0.0894(2) 0.8151(2) 1.05587(17) 0.0174(5) Uani 1 1 d .
C24 C 0.1521(3) 0.7076(2) 1.08711(18) 0.0218(6) Uani 1 1 d .
C25 C 0.1599(3) 0.6013(2) 1.0342(2) 0.0246(6) Uani 1 1 d .
C26 C 0.1009(3) 0.5800(2) 0.9494(2) 0.0266(6) Uani 1 1 d .
H26 H 0.0513 0.6391 0.9232 0.032 Uiso 1 1 calc R
C27 C 0.1126(3) 0.4764(3) 0.9032(2) 0.0346(8) Uani 1 1 d .
H27 H 0.0722 0.4651 0.8459 0.041 Uiso 1 1 calc R
C28 C 0.1844(4) 0.3867(3) 0.9403(3) 0.0430(9) Uani 1 1 d .
H28 H 0.1933 0.3152 0.9082 0.052 Uiso 1 1 calc R
C29 C 0.2400(4) 0.4027(3) 1.0212(3) 0.0438(10) Uani 1 1 d .
H29 H 0.2875 0.3413 1.0458 0.053 Uiso 1 1 calc R
C30 C 0.2304(3) 0.5092(3) 1.0720(2) 0.0341(8) Uani 1 1 d .
C31 C 0.2868(4) 0.5233(3) 1.1580(3) 0.0445(9) Uani 1 1 d .
H31 H 0.3334 0.4615 1.1824 0.053 Uiso 1 1 calc R
C32 C 0.2753(4) 0.6230(3) 1.2054(2) 0.0447(9) Uani 1 1 d .
H32 H 0.3122 0.6306 1.2630 0.054 Uiso 1 1 calc R
C33 C 0.2085(3) 0.7159(3) 1.1696(2) 0.0327(7) Uani 1 1 d .
H33 H 0.2024 0.7862 1.2037 0.039 Uiso 1 1 calc R
C34 C 0.2364(2) 1.0771(2) 1.02724(16) 0.0153(5) Uani 1 1 d .
C35 C 0.3752(2) 1.1265(2) 1.04704(17) 0.0171(5) Uani 1 1 d .
C36 C 0.4475(3) 1.1799(2) 1.12752(17) 0.0192(5) Uani 1 1 d .
C37 C 0.4025(3) 1.1829(3) 1.20012(18) 0.0240(6) Uani 1 1 d .
H37 H 0.3219 1.1432 1.1977 0.029 Uiso 1 1 calc R
C38 C 0.4746(3) 1.2428(3) 1.27386(19) 0.0323(7) Uani 1 1 d .
H38 H 0.4416 1.2455 1.3210 0.039 Uiso 1 1 calc R
C39 C 0.5962(3) 1.2998(3) 1.2801(2) 0.0363(8) Uani 1 1 d .
H39 H 0.6445 1.3413 1.3309 0.044 Uiso 1 1 calc R
C40 C 0.6439(3) 1.2950(3) 1.2132(2) 0.0292(7) Uani 1 1 d .
H40 H 0.7268 1.3324 1.2181 0.035 Uiso 1 1 calc R
C41 C 0.5730(3) 1.2354(2) 1.13574(19) 0.0225(6) Uani 1 1 d .
C42 C 0.6262(3) 1.2316(3) 1.0674(2) 0.0282(7) Uani 1 1 d .
H42 H 0.7105 1.2673 1.0737 0.034 Uiso 1 1 calc R
C43 C 0.5581(3) 1.1775(3) 0.9928(2) 0.0315(7) Uani 1 1 d .
H43 H 0.5956 1.1741 0.9473 0.038 Uiso 1 1 calc R
C44 C 0.4317(3) 1.1262(3) 0.98272(18) 0.0237(6) Uani 1 1 d .
H44 H 0.3843 1.0904 0.9298 0.028 Uiso 1 1 calc R
C45 C -0.0783(3) 0.6798(2) 0.71918(17) 0.0207(6) Uani 1 1 d .
H45 H -0.1297 0.6092 0.7086 0.025 Uiso 1 1 calc R
C46 C -0.0714(3) 0.7542(2) 0.79053(16) 0.0195(5) Uani 1 1 d .
H46 H -0.1196 0.7344 0.8274 0.023 Uiso 1 1 calc R
C47 C 0.0679(3) 0.8773(2) 0.75568(17) 0.0201(5) Uani 1 1 d .
H47 H 0.1225 0.9461 0.7674 0.024 Uiso 1 1 calc R
C48 C 0.0587(3) 0.8038(2) 0.68365(17) 0.0218(6) Uani 1 1 d .
H48 H 0.1057 0.8242 0.6464 0.026 Uiso 1 1 calc R
Cu1 Cu -0.00768(3) 0.57747(3) 0.560402(19) 0.01665(9) Uani 1 1 d .
Cu2 Cu 0.00785(3) 0.96055(3) 0.927393(18) 0.01356(9) Uani 1 1 d .
N1 N -0.0145(2) 0.70480(19) 0.66492(13) 0.0179(5) Uani 1 1 d .
N2 N 0.0018(2) 0.85374(19) 0.80904(13) 0.0164(4) Uani 1 1 d .
O1 O 0.1243(2) 0.34717(18) 0.52577(13) 0.0288(5) Uani 1 1 d .
O2 O 0.1070(2) 0.47831(19) 0.62972(13) 0.0323(5) Uani 1 1 d .
O3 O 0.1453(2) 0.64868(18) 0.53530(13) 0.0269(5) Uani 1 1 d .
O4 O 0.1612(2) 0.51471(18) 0.43225(13) 0.0284(5) Uani 1 1 d .
O5 O 0.0743(2) 0.82451(16) 0.98132(12) 0.0228(4) Uani 1 1 d .
O6 O 0.0576(2) 0.89131(17) 1.10686(12) 0.0245(4) Uani 1 1 d .
O7 O 0.17471(18) 1.09236(18) 1.08190(12) 0.0253(5) Uani 1 1 d .
O8 O 0.18879(18) 1.02539(17) 0.95605(11) 0.0205(4) Uani 1 1 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
O2 C1 O1 125.1(3) . .
O2 C1 C2 117.0(3) . .
O1 C1 C2 117.9(3) . .
C11 C2 C3 120.2(3) . .
C11 C2 C1 117.5(3) . .
C3 C2 C1 122.2(3) . .
C4 C3 C8 118.1(3) . .
C4 C3 C2 125.0(3) . .
C8 C3 C2 116.9(3) . .
C5 C4 C3 120.7(3) . .
C4 C5 C6 121.0(3) . .
C7 C6 C5 119.5(3) . .
C6 C7 C8 121.8(3) . .
C9 C8 C7 120.6(3) . .
C9 C8 C3 120.7(3) . .
C7 C8 C3 118.7(3) . .
C10 C9 C8 120.8(3) . .
C9 C10 C11 119.4(3) . .
C2 C11 C10 121.8(3) . .
O4 C12 O3 125.3(3) . .
O4 C12 C13 118.6(2) . .
O3 C12 C13 116.0(2) . .
C22 C13 C14 120.7(3) . .
C22 C13 C12 120.7(3) . .
C14 C13 C12 118.5(2) . .
C15 C14 C13 122.6(3) . .
C15 C14 C19 118.7(3) . .
C13 C14 C19 118.6(3) . .
C16 C15 C14 120.5(3) . .
C15 C16 C17 120.6(3) . .
C18 C17 C16 120.4(3) . .
C17 C18 C19 120.9(3) . .
C20 C19 C18 122.3(3) . .
C20 C19 C14 118.9(3) . .
C18 C19 C14 118.8(3) . .
C21 C20 C19 121.2(3) . .
C20 C21 C22 120.2(3) . .
C13 C22 C21 120.2(3) . .
O5 C23 O6 124.1(2) . .
O5 C23 C24 118.2(2) . .
O6 C23 C24 117.6(2) . .
C33 C24 C25 120.0(3) . .
C33 C24 C23 116.6(3) . .
C25 C24 C23 123.3(3) . .
C26 C25 C30 117.5(3) . .
C26 C25 C24 125.5(3) . .
C30 C25 C24 116.9(3) . .
C27 C26 C25 122.0(3) . .
C26 C27 C28 120.3(4) . .
C29 C28 C27 119.5(3) . .
C28 C29 C30 122.2(3) . .
C31 C30 C25 120.3(3) . .
C31 C30 C29 121.4(3) . .
C25 C30 C29 118.3(3) . .
C32 C31 C30 121.0(3) . .
C31 C32 C33 120.0(4) . .
C24 C33 C32 121.8(3) . .
O8 C34 O7 124.5(2) . .
O8 C34 C35 117.2(2) . .
O7 C34 C35 118.3(2) . .
C44 C35 C36 119.1(2) . .
C44 C35 C34 116.9(2) . .
C36 C35 C34 124.0(2) . .
C41 C36 C37 117.1(3) . .
C41 C36 C35 118.0(3) . .
C37 C36 C35 124.9(2) . .
C38 C37 C36 120.9(3) . .
C37 C38 C39 121.0(3) . .
C40 C39 C38 119.6(3) . .
C39 C40 C41 121.7(3) . .
C42 C41 C40 120.1(3) . .
C42 C41 C36 120.2(3) . .
C40 C41 C36 119.7(3) . .
C43 C42 C41 120.7(3) . .
C42 C43 C44 119.9(3) . .
C35 C44 C43 122.0(3) . .
N1 C45 C46 121.4(2) . .
N2 C46 C45 121.5(2) . .
N2 C47 C48 121.3(2) . .
N1 C48 C47 121.9(3) . .
O2 Cu1 O1 169.20(9) . 2_566
O2 Cu1 O3 91.18(10) . .
O1 Cu1 O3 88.91(10) 2_566 .
O2 Cu1 O4 88.77(10) . 2_566
O1 Cu1 O4 89.18(10) 2_566 2_566
O3 Cu1 O4 169.48(8) . 2_566
O2 Cu1 N1 92.37(9) . .
O1 Cu1 N1 98.34(9) 2_566 .
O3 Cu1 N1 96.86(8) . .
O4 Cu1 N1 93.66(8) 2_566 .
O2 Cu1 Cu1 85.55(6) . 2_566
O1 Cu1 Cu1 83.75(6) 2_566 2_566
O3 Cu1 Cu1 82.72(6) . 2_566
O4 Cu1 Cu1 86.79(6) 2_566 2_566
N1 Cu1 Cu1 177.86(7) . 2_566
O8 Cu2 O6 89.63(9) . 2_577
O8 Cu2 O7 169.91(8) . 2_577
O6 Cu2 O7 89.64(9) 2_577 2_577
O8 Cu2 O5 89.13(8) . .
O6 Cu2 O5 169.98(8) 2_577 .
O7 Cu2 O5 89.84(9) 2_577 .
O8 Cu2 N2 100.16(8) . .
O6 Cu2 N2 102.23(8) 2_577 .
O7 Cu2 N2 89.83(8) 2_577 .
O5 Cu2 N2 87.78(8) . .
O8 Cu2 Cu2 88.95(6) . 2_577
O6 Cu2 Cu2 88.11(6) 2_577 2_577
O7 Cu2 Cu2 80.97(6) 2_577 2_577
O5 Cu2 Cu2 81.92(6) . 2_577
N2 Cu2 Cu2 166.16(6) . 2_577
C45 N1 C48 116.9(2) . .
C45 N1 Cu1 120.65(18) . .
C48 N1 Cu1 121.82(17) . .
C47 N2 C46 117.0(2) . .
C47 N2 Cu2 125.81(18) . .
C46 N2 Cu2 117.16(17) . .
C1 O1 Cu1 123.34(19) . 2_566
C1 O2 Cu1 122.08(19) . .
C12 O3 Cu1 124.83(18) . .
C12 O4 Cu1 120.25(18) . 2_566
C23 O5 Cu2 126.17(17) . .
C23 O6 Cu2 119.53(18) . 2_577
C34 O7 Cu2 127.01(18) . 2_577
C34 O8 Cu2 118.58(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.246(4) .
C1 O1 1.259(4) .
C1 C2 1.508(4) .
C2 C11 1.375(4) .
C2 C3 1.431(4) .
C3 C4 1.418(4) .
C3 C8 1.428(4) .
C4 C5 1.375(4) .
C5 C6 1.403(5) .
C6 C7 1.354(5) .
C7 C8 1.422(4) .
C8 C9 1.409(5) .
C9 C10 1.360(5) .
C10 C11 1.403(5) .
C12 O4 1.248(3) .
C12 O3 1.259(3) .
C12 C13 1.497(4) .
C13 C22 1.364(4) .
C13 C14 1.420(4) .
C14 C15 1.414(4) .
C14 C19 1.422(4) .
C15 C16 1.364(5) .
C16 C17 1.409(5) .
C17 C18 1.349(5) .
C18 C19 1.418(4) .
C19 C20 1.413(4) .
C20 C21 1.354(4) .
C21 C22 1.417(4) .
C23 O5 1.258(3) .
C23 O6 1.263(3) .
C23 C24 1.506(4) .
C24 C33 1.368(4) .
C24 C25 1.444(4) .
C25 C26 1.406(5) .
C25 C30 1.429(4) .
C26 C27 1.371(4) .
C27 C28 1.407(5) .
C28 C29 1.339(6) .
C29 C30 1.432(5) .
C30 C31 1.418(5) .
C31 C32 1.345(5) .
C32 C33 1.407(5) .
C34 O8 1.255(3) .
C34 O7 1.258(3) .
C34 C35 1.500(3) .
C35 C44 1.373(4) .
C35 C36 1.441(4) .
C36 C41 1.429(4) .
C36 C37 1.429(4) .
C37 C38 1.383(4) .
C38 C39 1.408(5) .
C39 C40 1.351(5) .
C40 C41 1.423(4) .
C41 C42 1.409(4) .
C42 C43 1.357(4) .
C43 C44 1.411(4) .
C45 N1 1.332(3) .
C45 C46 1.381(4) .
C46 N2 1.341(3) .
C47 N2 1.330(3) .
C47 C48 1.381(4) .
C48 N1 1.336(3) .
Cu1 O2 1.948(2) .
Cu1 O1 1.957(2) 2_566
Cu1 O3 1.969(2) .
Cu1 O4 1.970(2) 2_566
Cu1 N1 2.175(2) .
Cu1 Cu1 2.5866(6) 2_566
Cu2 O8 1.9543(18) .
Cu2 O6 1.9567(19) 2_577
Cu2 O7 1.9682(19) 2_577
Cu2 O5 1.9694(19) .
Cu2 N2 2.209(2) .
Cu2 Cu2 2.5687(6) 2_577
O1 Cu1 1.957(2) 2_566
O4 Cu1 1.970(2) 2_566
O6 Cu2 1.9567(19) 2_577
O7 Cu2 1.9682(19) 2_577
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
O2 C1 C2 C11 -26.4(4) . .
O1 C1 C2 C11 152.8(3) . .
O2 C1 C2 C3 155.7(3) . .
O1 C1 C2 C3 -25.2(4) . .
C11 C2 C3 C4 176.5(3) . .
C1 C2 C3 C4 -5.6(4) . .
C11 C2 C3 C8 -2.2(4) . .
C1 C2 C3 C8 175.7(2) . .
C8 C3 C4 C5 -3.9(4) . .
C2 C3 C4 C5 177.4(3) . .
C3 C4 C5 C6 1.2(4) . .
C4 C5 C6 C7 2.1(5) . .
C5 C6 C7 C8 -2.7(5) . .
C6 C7 C8 C9 -178.4(3) . .
C6 C7 C8 C3 -0.1(4) . .
C4 C3 C8 C9 -178.4(3) . .
C2 C3 C8 C9 0.4(4) . .
C4 C3 C8 C7 3.3(4) . .
C2 C3 C8 C7 -177.9(3) . .
C7 C8 C9 C10 179.9(3) . .
C3 C8 C9 C10 1.7(5) . .
C8 C9 C10 C11 -2.0(5) . .
C3 C2 C11 C10 2.0(5) . .
C1 C2 C11 C10 -176.0(3) . .
C9 C10 C11 C2 0.1(5) . .
O4 C12 C13 C22 -85.6(3) . .
O3 C12 C13 C22 95.6(3) . .
O4 C12 C13 C14 97.3(3) . .
O3 C12 C13 C14 -81.5(3) . .
C22 C13 C14 C15 175.0(3) . .
C12 C13 C14 C15 -7.9(4) . .
C22 C13 C14 C19 -4.1(4) . .
C12 C13 C14 C19 173.0(2) . .
C13 C14 C15 C16 178.8(3) . .
C19 C14 C15 C16 -2.1(5) . .
C14 C15 C16 C17 0.3(5) . .
C15 C16 C17 C18 1.0(6) . .
C16 C17 C18 C19 -0.5(5) . .
C17 C18 C19 C20 177.9(3) . .
C17 C18 C19 C14 -1.4(5) . .
C15 C14 C19 C20 -176.7(3) . .
C13 C14 C19 C20 2.4(4) . .
C15 C14 C19 C18 2.6(4) . .
C13 C14 C19 C18 -178.3(3) . .
C18 C19 C20 C21 -178.2(3) . .
C14 C19 C20 C21 1.1(4) . .
C19 C20 C21 C22 -3.0(5) . .
C14 C13 C22 C21 2.2(4) . .
C12 C13 C22 C21 -174.8(3) . .
C20 C21 C22 C13 1.4(5) . .
O5 C23 C24 C33 158.0(3) . .
O6 C23 C24 C33 -20.6(4) . .
O5 C23 C24 C25 -19.1(4) . .
O6 C23 C24 C25 162.3(3) . .
C33 C24 C25 C26 176.8(3) . .
C23 C24 C25 C26 -6.1(4) . .
C33 C24 C25 C30 -1.3(4) . .
C23 C24 C25 C30 175.8(3) . .
C30 C25 C26 C27 -1.8(4) . .
C24 C25 C26 C27 -179.9(3) . .
C25 C26 C27 C28 0.6(5) . .
C26 C27 C28 C29 0.7(5) . .
C27 C28 C29 C30 -0.6(6) . .
C26 C25 C30 C31 -177.0(3) . .
C24 C25 C30 C31 1.2(4) . .
C26 C25 C30 C29 1.8(4) . .
C24 C25 C30 C29 -179.9(3) . .
C28 C29 C30 C31 178.2(4) . .
C28 C29 C30 C25 -0.6(5) . .
C25 C30 C31 C32 0.0(5) . .
C29 C30 C31 C32 -178.8(4) . .
C30 C31 C32 C33 -1.1(6) . .
C25 C24 C33 C32 0.2(5) . .
C23 C24 C33 C32 -177.1(3) . .
C31 C32 C33 C24 1.1(6) . .
O8 C34 C35 C44 9.2(4) . .
O7 C34 C35 C44 -169.1(3) . .
O8 C34 C35 C36 -174.8(2) . .
O7 C34 C35 C36 6.9(4) . .
C44 C35 C36 C41 3.0(4) . .
C34 C35 C36 C41 -172.8(2) . .
C44 C35 C36 C37 -177.8(3) . .
C34 C35 C36 C37 6.3(4) . .
C41 C36 C37 C38 3.5(4) . .
C35 C36 C37 C38 -175.7(3) . .
C36 C37 C38 C39 -1.8(5) . .
C37 C38 C39 C40 -0.6(5) . .
C38 C39 C40 C41 1.2(5) . .
C39 C40 C41 C42 -179.6(3) . .
C39 C40 C41 C36 0.6(4) . .
C37 C36 C41 C42 177.3(3) . .
C35 C36 C41 C42 -3.5(4) . .
C37 C36 C41 C40 -2.9(4) . .
C35 C36 C41 C40 176.3(2) . .
C40 C41 C42 C43 -178.4(3) . .
C36 C41 C42 C43 1.4(5) . .
C41 C42 C43 C44 1.2(5) . .
C36 C35 C44 C43 -0.6(4) . .
C34 C35 C44 C43 175.6(3) . .
C42 C43 C44 C35 -1.6(5) . .
N1 C45 C46 N2 -1.3(5) . .
N2 C47 C48 N1 -1.4(5) . .
C46 C45 N1 C48 1.5(4) . .
C46 C45 N1 Cu1 172.7(2) . .
C47 C48 N1 C45 -0.2(4) . .
C47 C48 N1 Cu1 -171.3(2) . .
O2 Cu1 N1 C45 -69.5(2) . .
O1 Cu1 N1 C45 109.1(2) 2_566 .
O3 Cu1 N1 C45 -161.0(2) . .
O4 Cu1 N1 C45 19.4(2) 2_566 .
Cu1 Cu1 N1 C45 -82.6(17) 2_566 .
O2 Cu1 N1 C48 101.2(2) . .
O1 Cu1 N1 C48 -80.1(2) 2_566 .
O3 Cu1 N1 C48 9.8(2) . .
O4 Cu1 N1 C48 -169.8(2) 2_566 .
Cu1 Cu1 N1 C48 88.1(17) 2_566 .
C48 C47 N2 C46 1.5(4) . .
C48 C47 N2 Cu2 179.1(2) . .
C45 C46 N2 C47 -0.3(4) . .
C45 C46 N2 Cu2 -178.0(2) . .
O8 Cu2 N2 C47 -31.5(2) . .
O6 Cu2 N2 C47 60.4(2) 2_577 .
O7 Cu2 N2 C47 150.0(2) 2_577 .
O5 Cu2 N2 C47 -120.2(2) . .
Cu2 Cu2 N2 C47 -161.96(19) 2_577 .
O8 Cu2 N2 C46 146.1(2) . .
O6 Cu2 N2 C46 -122.0(2) 2_577 .
O7 Cu2 N2 C46 -32.5(2) 2_577 .
O5 Cu2 N2 C46 57.4(2) . .
Cu2 Cu2 N2 C46 15.6(4) 2_577 .
O2 C1 O1 Cu1 -5.3(4) . 2_566
C2 C1 O1 Cu1 175.66(18) . 2_566
O1 C1 O2 Cu1 3.2(4) . .
C2 C1 O2 Cu1 -177.71(18) . .
O1 Cu1 O2 C1 7.5(7) 2_566 .
O3 Cu1 O2 C1 -82.8(2) . .
O4 Cu1 O2 C1 86.6(2) 2_566 .
N1 Cu1 O2 C1 -179.7(2) . .
Cu1 Cu1 O2 C1 -0.2(2) 2_566 .
O4 C12 O3 Cu1 -2.9(4) . .
C13 C12 O3 Cu1 175.74(18) . .
O2 Cu1 O3 C12 86.0(2) . .
O1 Cu1 O3 C12 -83.2(2) 2_566 .
O4 Cu1 O3 C12 -3.6(7) 2_566 .
N1 Cu1 O3 C12 178.6(2) . .
Cu1 Cu1 O3 C12 0.7(2) 2_566 .
O3 C12 O4 Cu1 3.9(4) . 2_566
C13 C12 O4 Cu1 -174.79(19) . 2_566
O6 C23 O5 Cu2 3.4(4) . .
C24 C23 O5 Cu2 -175.09(17) . .
O8 Cu2 O5 C23 88.4(2) . .
O6 Cu2 O5 C23 5.4(6) 2_577 .
O7 Cu2 O5 C23 -81.6(2) 2_577 .
N2 Cu2 O5 C23 -171.4(2) . .
Cu2 Cu2 O5 C23 -0.7(2) 2_577 .
O5 C23 O6 Cu2 -4.6(4) . 2_577
C24 C23 O6 Cu2 173.91(17) . 2_577
O8 C34 O7 Cu2 0.9(4) . 2_577
C35 C34 O7 Cu2 179.12(17) . 2_577
O7 C34 O8 Cu2 -1.4(4) . .
C35 C34 O8 Cu2 -179.59(16) . .
O6 Cu2 O8 C34 89.1(2) 2_577 .
O7 Cu2 O8 C34 3.2(6) 2_577 .
O5 Cu2 O8 C34 -80.9(2) . .
N2 Cu2 O8 C34 -168.53(19) . .
Cu2 Cu2 O8 C34 0.99(19) 2_577 .
