#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:56:23 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116729.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_7116729
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            'C48.93 H35.72 Cu2 N2 O8.93'
_chemical_formula_weight         921.69
_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                95.110(3)
_cell_angle_beta                 96.968(3)
_cell_angle_gamma                102.936(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7482(17)
_cell_length_b                   12.230(2)
_cell_length_c                   16.366(3)
_cell_measurement_reflns_used    7379
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.25
_cell_volume                     2066.2(6)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15630
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.482
_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          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+3.6433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                8394
_reflns_number_total             10274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09948f3.cif
_cod_data_source_block           b_90K
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116729
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
C1 C 0.2730(3) 0.0201(3) 0.45132(19) 0.0184(6) Uani 1 1 d U . .
C2 C 0.1370(3) 0.0250(3) 0.42186(19) 0.0183(6) Uani 1 1 d U . .
C3 C 0.0510(3) -0.0605(3) 0.36169(19) 0.0190(6) Uani 1 1 d U . .
C4 C 0.0804(3) -0.1635(3) 0.3312(2) 0.0252(7) Uani 1 1 d U . .
H4 H 0.1614 -0.1781 0.3505 0.030 Uiso 1 1 calc R . .
C5 C -0.0068(4) -0.2417(3) 0.2744(2) 0.0302(8) Uani 1 1 d U . .
H5 H 0.0141 -0.3104 0.2559 0.036 Uiso 1 1 calc R . .
C6 C -0.1267(4) -0.2220(3) 0.2431(2) 0.0327(8) Uani 1 1 d U . .
H6 H -0.1847 -0.2754 0.2022 0.039 Uiso 1 1 calc R . .
C7 C -0.1585(3) -0.1262(3) 0.2719(2) 0.0296(8) Uani 1 1 d U . .
H7 H -0.2399 -0.1135 0.2512 0.036 Uiso 1 1 calc R . .
C8 C -0.0727(3) -0.0436(3) 0.3329(2) 0.0226(6) Uani 1 1 d U . .
C9 C -0.1104(3) 0.0528(3) 0.3662(2) 0.0249(7) Uani 1 1 d U . .
H9 H -0.1931 0.0640 0.3467 0.030 Uiso 1 1 calc R . .
C10 C -0.0298(3) 0.1296(3) 0.4256(2) 0.0250(7) Uani 1 1 d U . .
H10 H -0.0574 0.1927 0.4487 0.030 Uiso 1 1 calc R . .
C11 C 0.0952(3) 0.1159(3) 0.4533(2) 0.0222(6) Uani 1 1 d U . .
H11 H 0.1510 0.1706 0.4944 0.027 Uiso 1 1 calc R . .
C12 C 0.3933(3) -0.1812(3) 0.5544(2) 0.0214(6) Uani 1 1 d U . .
C13 C 0.3253(4) -0.2899(3) 0.5814(2) 0.0271(7) Uani 1 1 d U . .
C14 C 0.3343(5) -0.2993(4) 0.6633(3) 0.0442(11) Uani 1 1 d U . .
H14 H 0.3756 -0.2345 0.7015 0.053 Uiso 1 1 calc R . .
C15 C 0.2847(6) -0.4016(4) 0.6942(3) 0.0540(13) Uani 1 1 d U . .
H15 H 0.2984 -0.4060 0.7522 0.065 Uiso 1 1 calc R . .
C16 C 0.2180(5) -0.4931(4) 0.6424(3) 0.0408(10) Uani 1 1 d U . .
H16 H 0.1859 -0.5621 0.6635 0.049 Uiso 1 1 calc R . .
C17 C 0.1957(4) -0.4861(4) 0.5549(3) 0.0396(9) Uani 1 1 d U . .
C18 C 0.1194(5) -0.5800(4) 0.5002(3) 0.0476(11) Uani 1 1 d U . .
H18 H 0.0840 -0.6477 0.5220 0.057 Uiso 1 1 calc R . .
C19 C 0.0962(6) -0.5749(4) 0.4176(3) 0.0578(13) Uani 1 1 d U . .
H19 H 0.0448 -0.6387 0.3819 0.069 Uiso 1 1 calc R . .
C20 C 0.1494(5) -0.4733(4) 0.3842(3) 0.0537(12) Uani 1 1 d U . .
H20 H 0.1345 -0.4698 0.3262 0.064 Uiso 1 1 calc R . .
C21 C 0.2212(4) -0.3818(4) 0.4358(3) 0.0415(10) Uani 1 1 d U . .
H21 H 0.2540 -0.3143 0.4130 0.050 Uiso 1 1 calc R . .
C22 C 0.2487(4) -0.3838(3) 0.5225(3) 0.0331(8) Uani 1 1 d U . .
C23 C 0.2729(3) 0.5061(3) 0.9445(2) 0.0226(6) Uani 1 1 d U . .
C24 C 0.1356(3) 0.5066(3) 0.9130(2) 0.0268(7) Uani 1 1 d U . .
C25 C 0.0402(4) 0.4131(4) 0.9170(2) 0.0340(9) Uani 1 1 d U . .
H25 H 0.0619 0.3488 0.9380 0.041 Uiso 1 1 calc R . .
C26 C -0.0916(4) 0.4111(5) 0.8898(3) 0.0466(11) Uani 1 1 d U . .
H26 H -0.1579 0.3472 0.8948 0.056 Uiso 1 1 calc R . .
C27 C -0.1208(5) 0.5006(5) 0.8569(3) 0.0523(12) Uani 1 1 d U . .
H27 H -0.2086 0.4984 0.8383 0.063 Uiso 1 1 calc R . .
C28 C -0.0264(5) 0.5968(5) 0.8490(3) 0.0508(12) Uani 1 1 d U . .
C29 C -0.0549(7) 0.6914(6) 0.8110(3) 0.0683(15) Uani 1 1 d U . .
H29 H -0.1418 0.6899 0.7901 0.082 Uiso 1 1 calc R . .
C30 C 0.0396(7) 0.7824(6) 0.8043(4) 0.0772(17) Uani 1 1 d U . .
H30 H 0.0178 0.8432 0.7780 0.093 Uiso 1 1 calc R . .
C31 C 0.1687(7) 0.7893(6) 0.8350(4) 0.0750(16) Uani 1 1 d U . .
H31 H 0.2335 0.8543 0.8297 0.090 Uiso 1 1 calc R . .
C32 C 0.2019(6) 0.7014(5) 0.8732(4) 0.0561(13) Uani 1 1 d U . .
H32 H 0.2893 0.7068 0.8951 0.067 Uiso 1 1 calc R . .
C33 C 0.1060(4) 0.6030(4) 0.8798(3) 0.0408(10) Uani 1 1 d U . .
C34 C 0.4089(3) 0.3393(3) 1.0798(2) 0.0250(7) Uani 1 1 d U . .
C35 C 0.3522(4) 0.2460(3) 1.1272(3) 0.0348(7) Uani 1 1 d DU . .
C36 C 0.3792(4) 0.2644(4) 1.2111(3) 0.0452(9) Uani 1 1 d DU . .
H36 H 0.4295 0.3357 1.2372 0.054 Uiso 1 1 calc R . .
C37 C 0.3330(5) 0.1783(5) 1.2604(3) 0.0527(10) Uani 1 1 d DU . .
H37 H 0.3534 0.1927 1.3191 0.063 Uiso 1 1 calc R . .
C38 C 0.2614(5) 0.0773(4) 1.2254(3) 0.0472(9) Uani 1 1 d DU . .
H38 H 0.2309 0.0205 1.2590 0.057 Uiso 1 1 calc R . .
C39 C 0.2319(6) 0.0557(5) 1.1398(4) 0.0605(10) Uani 1 1 d DU . .
C40 C 0.1566(7) -0.0509(6) 1.1034(4) 0.0824(13) Uani 1 1 d DU . .
H40 H 0.1327 -0.1086 1.1376 0.099 Uiso 1 1 calc R . .
C41 C 0.1159(8) -0.0736(7) 1.0172(4) 0.0924(14) Uani 1 1 d DU . .
H41 H 0.0643 -0.1456 0.9934 0.111 Uiso 1 1 calc R . .
C42 C 0.1532(7) 0.0131(5) 0.9666(5) 0.0885(14) Uani 1 1 d DU . .
H42 H 0.1278 -0.0022 0.9083 0.106 Uiso 1 1 calc R . .
C43 C 0.2266(6) 0.1204(5) 1.0007(4) 0.0750(12) Uani 1 1 d DU . .
H43 H 0.2465 0.1785 0.9663 0.090 Uiso 1 1 calc R . .
C44 C 0.2713(5) 0.1418(4) 1.0873(3) 0.0568(9) Uani 1 1 d DU . .
C45 C 0.4714(5) 0.2621(3) 0.6823(2) 0.0385(10) Uani 1 1 d U . .
H45 H 0.4482 0.2834 0.6292 0.046 Uiso 1 1 calc R . .
C46 C 0.4727(4) 0.3351(3) 0.7523(2) 0.0343(9) Uani 1 1 d U . .
H46 H 0.4511 0.4053 0.7460 0.041 Uiso 1 1 calc R . .
C47 C 0.5327(5) 0.2102(4) 0.8329(2) 0.0415(10) Uani 1 1 d U . .
H47 H 0.5544 0.1882 0.8860 0.050 Uiso 1 1 calc R . .
C48 C 0.5328(5) 0.1374(4) 0.7626(2) 0.0379(9) Uani 1 1 d U . .
H48 H 0.5556 0.0676 0.7689 0.046 Uiso 1 1 calc R . .
C1S C 0.4189(16) 0.3905(14) 0.5081(11) 0.117(6) Uani 0.536(13) 1 d PDU A -1
H1S1 H 0.4837 0.4146 0.5577 0.176 Uiso 0.536(13) 1 calc PR A -1
H1S2 H 0.4149 0.3117 0.4878 0.176 Uiso 0.536(13) 1 calc PR A -1
H1S3 H 0.3344 0.3970 0.5218 0.176 Uiso 0.536(13) 1 calc PR A -1
O2S O 0.507(5) 0.043(3) 0.994(4) 0.30(2) Uani 0.395(16) 1 d PDU B -2
H2S H 0.4685 -0.0234 0.9995 0.451 Uiso 0.395(16) 1 calc PRD B -2
C2S C 0.648(5) 0.046(3) 0.984(4) 0.31(2) Uani 0.395(16) 1 d PDU B -2
H2S1 H 0.6962 0.1245 0.9876 0.472 Uiso 0.395(16) 1 calc PRD B -2
H2S2 H 0.6509 0.0060 0.9298 0.472 Uiso 0.395(16) 1 calc PRD B -2
H2S3 H 0.6855 0.0089 1.0280 0.472 Uiso 0.395(16) 1 calc PRD B -2
Cu1 Cu 0.49528(3) 0.05447(3) 0.57102(2) 0.01477(11) Uani 1 1 d . . .
Cu2 Cu 0.49962(4) 0.42633(3) 0.93738(2) 0.01938(12) Uani 1 1 d . . .
N1 N 0.5020(3) 0.1628(2) 0.68741(17) 0.0210(6) Uani 1 1 d . . .
N2 N 0.5034(3) 0.3092(2) 0.82815(17) 0.0231(6) Uani 1 1 d . . .
O1 O 0.3316(2) -0.0284(2) 0.40175(15) 0.0239(5) Uani 1 1 d . . .
O2 O 0.3226(2) 0.0666(2) 0.52353(14) 0.0219(5) Uani 1 1 d . . .
O3 O 0.4144(2) -0.09233(19) 0.60490(15) 0.0225(5) Uani 1 1 d . . .
O4 O 0.4273(2) -0.1855(2) 0.48327(15) 0.0251(5) Uani 1 1 d . . .
O5 O 0.3230(3) 0.4400(3) 0.90385(18) 0.0375(7) Uani 1 1 d . . .
O6 O 0.3265(2) 0.5708(2) 1.00876(16) 0.0301(6) Uani 1 1 d . . .
O7 O 0.4303(3) 0.4389(2) 1.11466(16) 0.0332(6) Uani 1 1 d . . .
O8 O 0.4315(3) 0.3128(2) 1.00790(17) 0.0365(7) Uani 1 1 d . . .
O1S O 0.4554(16) 0.4642(15) 0.4420(10) 0.186(7) Uani 0.536(13) 1 d PDU A -1
H1S H 0.4088 0.4360 0.3968 0.279 Uiso 0.536(13) 1 calc PRD A -1
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'
Cu Cu 0.3201 1.2651 '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'
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 124.3(3) . .
O2 C1 C2 117.6(3) . .
O1 C1 C2 118.1(3) . .
C11 C2 C3 119.6(3) . .
C11 C2 C1 117.7(3) . .
C3 C2 C1 122.7(3) . .
C8 C3 C4 117.6(3) . .
C8 C3 C2 118.3(3) . .
C4 C3 C2 124.1(3) . .
C5 C4 C3 120.9(3) . .
C4 C5 C6 121.2(4) . .
C7 C6 C5 119.4(3) . .
C6 C7 C8 121.6(3) . .
C9 C8 C3 119.8(3) . .
C9 C8 C7 121.0(3) . .
C3 C8 C7 119.2(3) . .
C10 C9 C8 120.8(3) . .
C9 C10 C11 120.2(3) . .
C2 C11 C10 121.2(3) . .
O4 C12 O3 124.8(3) . .
O4 C12 C13 117.4(3) . .
O3 C12 C13 117.8(3) . .
C14 C13 C22 119.5(3) . .
C14 C13 C12 118.4(3) . .
C22 C13 C12 122.1(3) . .
C13 C14 C15 122.4(4) . .
C16 C15 C14 120.6(4) . .
C15 C16 C17 119.7(4) . .
C18 C17 C22 119.5(4) . .
C18 C17 C16 120.2(4) . .
C22 C17 C16 120.2(4) . .
C19 C18 C17 121.2(4) . .
C18 C19 C20 119.8(5) . .
C21 C20 C19 119.8(5) . .
C20 C21 C22 122.2(4) . .
C21 C22 C17 117.4(4) . .
C21 C22 C13 125.4(4) . .
C17 C22 C13 117.2(4) . .
O6 C23 O5 125.9(3) . .
O6 C23 C24 117.5(3) . .
O5 C23 C24 116.6(3) . .
C25 C24 C33 120.8(4) . .
C25 C24 C23 118.8(4) . .
C33 C24 C23 120.4(4) . .
C24 C25 C26 120.6(4) . .
C27 C26 C25 119.3(5) . .
C26 C27 C28 122.3(4) . .
C27 C28 C33 119.4(5) . .
C27 C28 C29 123.2(5) . .
C33 C28 C29 117.4(6) . .
C30 C29 C28 121.2(6) . .
C29 C30 C31 121.6(6) . .
C32 C31 C30 119.8(6) . .
C31 C32 C33 120.4(6) . .
C32 C33 C24 122.8(4) . .
C32 C33 C28 119.6(5) . .
C24 C33 C28 117.5(5) . .
O7 C34 O8 124.7(3) . .
O7 C34 C35 117.5(3) . .
O8 C34 C35 117.9(3) . .
C36 C35 C44 120.3(4) . .
C36 C35 C34 117.5(4) . .
C44 C35 C34 122.2(4) . .
C35 C36 C37 120.8(5) . .
C38 C37 C36 120.9(5) . .
C37 C38 C39 119.8(5) . .
C38 C39 C40 119.4(5) . .
C38 C39 C44 121.4(5) . .
C40 C39 C44 119.0(5) . .
C39 C40 C41 121.3(6) . .
C40 C41 C42 118.8(7) . .
C43 C42 C41 121.4(7) . .
C42 C43 C44 119.6(6) . .
C43 C44 C35 123.9(5) . .
C43 C44 C39 119.6(5) . .
C35 C44 C39 116.5(4) . .
N1 C45 C46 121.8(4) . .
N2 C46 C45 121.7(4) . .
N2 C47 C48 122.0(4) . .
N1 C48 C47 121.6(4) . .
O1 Cu1 O2 169.49(9) 2_656 .
O1 Cu1 O3 91.53(11) 2_656 .
O2 Cu1 O3 88.38(10) . .
O1 Cu1 O4 88.51(11) 2_656 2_656
O2 Cu1 O4 89.66(11) . 2_656
O3 Cu1 O4 169.41(10) . 2_656
O1 Cu1 N1 95.55(10) 2_656 .
O2 Cu1 N1 94.84(10) . .
O3 Cu1 N1 98.78(10) . .
O4 Cu1 N1 91.76(10) 2_656 .
O1 Cu1 Cu1 82.73(7) 2_656 2_656
O2 Cu1 Cu1 86.77(7) . 2_656
O3 Cu1 Cu1 87.33(7) . 2_656
O4 Cu1 Cu1 82.17(7) 2_656 2_656
N1 Cu1 Cu1 173.72(8) . 2_656
O8 Cu2 O6 88.39(13) . 2_667
O8 Cu2 O5 88.59(14) . .
O6 Cu2 O5 168.82(11) 2_667 .
O8 Cu2 O7 169.01(11) . 2_667
O6 Cu2 O7 89.92(13) 2_667 2_667
O5 Cu2 O7 91.00(14) . 2_667
O8 Cu2 N2 97.54(11) . .
O6 Cu2 N2 95.77(10) 2_667 .
O5 Cu2 N2 95.29(11) . .
O7 Cu2 N2 93.44(11) 2_667 .
O8 Cu2 Cu2 85.45(8) . 2_667
O6 Cu2 Cu2 84.17(7) 2_667 2_667
O5 Cu2 Cu2 84.87(8) . 2_667
O7 Cu2 Cu2 83.57(8) 2_667 2_667
N2 Cu2 Cu2 177.01(8) . 2_667
C48 N1 C45 116.6(3) . .
C48 N1 Cu1 125.4(2) . .
C45 N1 Cu1 118.1(2) . .
C47 N2 C46 116.4(3) . .
C47 N2 Cu2 123.4(2) . .
C46 N2 Cu2 120.2(2) . .
C1 O1 Cu1 125.3(2) . 2_656
C1 O2 Cu1 120.6(2) . .
C12 O3 Cu1 119.8(2) . .
C12 O4 Cu1 125.7(2) . 2_656
C23 O5 Cu2 122.0(2) . .
C23 O6 Cu2 122.9(2) . 2_667
C34 O7 Cu2 124.1(2) . 2_667
C34 O8 Cu2 122.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.263(4) .
C1 O1 1.270(4) .
C1 C2 1.498(4) .
C2 C11 1.372(5) .
C2 C3 1.443(4) .
C3 C8 1.422(5) .
C3 C4 1.428(5) .
C4 C5 1.373(5) .
C5 C6 1.407(5) .
C6 C7 1.354(6) .
C7 C8 1.430(5) .
C8 C9 1.416(5) .
C9 C10 1.359(5) .
C10 C11 1.416(5) .
C12 O4 1.261(4) .
C12 O3 1.266(4) .
C12 C13 1.498(5) .
C13 C14 1.349(5) .
C13 C22 1.453(5) .
C14 C15 1.409(6) .
C15 C16 1.345(6) .
C16 C17 1.436(6) .
C17 C18 1.417(6) .
C17 C22 1.429(5) .
C18 C19 1.354(7) .
C19 C20 1.431(7) .
C20 C21 1.359(6) .
C21 C22 1.418(6) .
C23 O6 1.251(4) .
C23 O5 1.254(4) .
C23 C24 1.505(5) .
C24 C25 1.366(6) .
C24 C33 1.424(6) .
C25 C26 1.426(6) .
C26 C27 1.342(8) .
C27 C28 1.398(8) .
C28 C33 1.433(6) .
C28 C29 1.436(8) .
C29 C30 1.351(10) .
C30 C31 1.399(10) .
C31 C32 1.382(7) .
C32 C33 1.420(7) .
C34 O7 1.257(4) .
C34 O8 1.259(4) .
C34 C35 1.496(5) .
C35 C36 1.355(6) .
C35 C44 1.424(5) .
C36 C37 1.422(6) .
C37 C38 1.337(7) .
C38 C39 1.386(7) .
C39 C40 1.408(6) .
C39 C44 1.442(7) .
C40 C41 1.408(6) .
C41 C42 1.420(6) .
C42 C43 1.398(6) .
C43 C44 1.420(6) .
C45 N1 1.334(5) .
C45 C46 1.385(5) .
C46 N2 1.328(5) .
C47 N2 1.325(5) .
C47 C48 1.392(5) .
C48 N1 1.317(5) .
C1S O1S 1.501(9) .
O2S C2S 1.533(10) .
Cu1 O1 1.962(2) 2_656
Cu1 O2 1.966(2) .
Cu1 O3 1.970(2) .
Cu1 O4 1.972(2) 2_656
Cu1 N1 2.205(3) .
Cu1 Cu1 2.5990(8) 2_656
Cu2 O8 1.958(3) .
Cu2 O6 1.958(3) 2_667
Cu2 O5 1.959(3) .
Cu2 O7 1.964(3) 2_667
Cu2 N2 2.199(3) .
Cu2 Cu2 2.6038(8) 2_667
O1 Cu1 1.962(2) 2_656
O4 Cu1 1.972(2) 2_656
O6 Cu2 1.958(3) 2_667
O7 Cu2 1.964(3) 2_667
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 29.2(4) . .
O1 C1 C2 C11 -149.5(3) . .
O2 C1 C2 C3 -151.7(3) . .
O1 C1 C2 C3 29.6(4) . .
C11 C2 C3 C8 4.0(5) . .
C1 C2 C3 C8 -175.1(3) . .
C11 C2 C3 C4 -173.7(3) . .
C1 C2 C3 C4 7.2(5) . .
C8 C3 C4 C5 1.7(5) . .
C2 C3 C4 C5 179.4(3) . .
C3 C4 C5 C6 1.4(6) . .
C4 C5 C6 C7 -2.6(6) . .
C5 C6 C7 C8 0.7(6) . .
C4 C3 C8 C9 175.0(3) . .
C2 C3 C8 C9 -2.8(5) . .
C4 C3 C8 C7 -3.5(5) . .
C2 C3 C8 C7 178.7(3) . .
C6 C7 C8 C9 -176.1(4) . .
C6 C7 C8 C3 2.3(5) . .
C3 C8 C9 C10 -0.1(5) . .
C7 C8 C9 C10 178.3(3) . .
C8 C9 C10 C11 2.0(5) . .
C3 C2 C11 C10 -2.3(5) . .
C1 C2 C11 C10 176.9(3) . .
C9 C10 C11 C2 -0.8(5) . .
O4 C12 C13 C14 153.2(4) . .
O3 C12 C13 C14 -25.6(5) . .
O4 C12 C13 C22 -27.9(5) . .
O3 C12 C13 C22 153.3(4) . .
C22 C13 C14 C15 7.6(7) . .
C12 C13 C14 C15 -173.5(4) . .
C13 C14 C15 C16 -4.5(9) . .
C14 C15 C16 C17 -0.9(8) . .
C15 C16 C17 C18 -176.4(5) . .
C15 C16 C17 C22 2.7(7) . .
C22 C17 C18 C19 0.3(8) . .
C16 C17 C18 C19 179.4(5) . .
C17 C18 C19 C20 0.1(9) . .
C18 C19 C20 C21 -1.0(9) . .
C19 C20 C21 C22 1.6(8) . .
C20 C21 C22 C17 -1.2(7) . .
C20 C21 C22 C13 179.6(5) . .
C18 C17 C22 C21 0.2(7) . .
C16 C17 C22 C21 -178.9(4) . .
C18 C17 C22 C13 179.5(4) . .
C16 C17 C22 C13 0.4(6) . .
C14 C13 C22 C21 173.8(5) . .
C12 C13 C22 C21 -5.1(6) . .
C14 C13 C22 C17 -5.4(6) . .
C12 C13 C22 C17 175.7(4) . .
O6 C23 C24 C25 -111.6(4) . .
O5 C23 C24 C25 68.0(5) . .
O6 C23 C24 C33 68.3(5) . .
O5 C23 C24 C33 -112.1(4) . .
C33 C24 C25 C26 -1.5(5) . .
C23 C24 C25 C26 178.4(3) . .
C24 C25 C26 C27 2.7(6) . .
C25 C26 C27 C28 -0.7(6) . .
C26 C27 C28 C33 -2.4(7) . .
C26 C27 C28 C29 177.3(4) . .
C27 C28 C29 C30 -179.6(5) . .
C33 C28 C29 C30 0.2(8) . .
C28 C29 C30 C31 -0.9(10) . .
C29 C30 C31 C32 0.1(10) . .
C30 C31 C32 C33 1.4(9) . .
C31 C32 C33 C24 175.3(5) . .
C31 C32 C33 C28 -2.1(7) . .
C25 C24 C33 C32 -179.0(4) . .
C23 C24 C33 C32 1.1(6) . .
C25 C24 C33 C28 -1.5(5) . .
C23 C24 C33 C28 178.6(3) . .
C27 C28 C33 C32 -179.0(4) . .
C29 C28 C33 C32 1.3(6) . .
C27 C28 C33 C24 3.5(6) . .
C29 C28 C33 C24 -176.3(4) . .
O7 C34 C35 C36 -28.7(5) . .
O8 C34 C35 C36 151.5(4) . .
O7 C34 C35 C44 150.5(4) . .
O8 C34 C35 C44 -29.4(6) . .
C44 C35 C36 C37 3.3(5) . .
C34 C35 C36 C37 -177.6(4) . .
C35 C36 C37 C38 -0.3(6) . .
C36 C37 C38 C39 0.2(8) . .
C37 C38 C39 C40 179.9(6) . .
C37 C38 C39 C44 -3.2(9) . .
C38 C39 C40 C41 175.0(7) . .
C44 C39 C40 C41 -2.0(11) . .
C39 C40 C41 C42 0.6(12) . .
C40 C41 C42 C43 -1.5(13) . .
C41 C42 C43 C44 3.6(12) . .
C42 C43 C44 C35 176.5(6) . .
C42 C43 C44 C39 -4.9(10) . .
C36 C35 C44 C43 172.7(5) . .
C34 C35 C44 C43 -6.4(8) . .
C36 C35 C44 C39 -5.9(7) . .
C34 C35 C44 C39 175.0(4) . .
C38 C39 C44 C43 -172.8(6) . .
C40 C39 C44 C43 4.1(9) . .
C38 C39 C44 C35 5.9(8) . .
C40 C39 C44 C35 -177.2(6) . .
N1 C45 C46 N2 -0.6(7) . .
N2 C47 C48 N1 -0.8(8) . .
C47 C48 N1 C45 0.3(7) . .
C47 C48 N1 Cu1 -179.1(3) . .
C46 C45 N1 C48 0.3(7) . .
C46 C45 N1 Cu1 179.8(3) . .
O1 Cu1 N1 C48 -51.3(3) 2_656 .
O2 Cu1 N1 C48 130.3(3) . .
O3 Cu1 N1 C48 41.2(3) . .
O4 Cu1 N1 C48 -139.9(3) 2_656 .
Cu1 Cu1 N1 C48 -125.1(7) 2_656 .
O1 Cu1 N1 C45 129.4(3) 2_656 .
O2 Cu1 N1 C45 -49.1(3) . .
O3 Cu1 N1 C45 -138.2(3) . .
O4 Cu1 N1 C45 40.7(3) 2_656 .
Cu1 Cu1 N1 C45 55.5(9) 2_656 .
C48 C47 N2 C46 0.6(7) . .
C48 C47 N2 Cu2 179.2(4) . .
C45 C46 N2 C47 0.1(6) . .
C45 C46 N2 Cu2 -178.6(3) . .
O8 Cu2 N2 C47 -36.5(4) . .
O6 Cu2 N2 C47 52.6(4) 2_667 .
O5 Cu2 N2 C47 -125.8(4) . .
O7 Cu2 N2 C47 142.9(3) 2_667 .
Cu2 Cu2 N2 C47 141.3(14) 2_667 .
O8 Cu2 N2 C46 142.1(3) . .
O6 Cu2 N2 C46 -128.8(3) 2_667 .
O5 Cu2 N2 C46 52.8(3) . .
O7 Cu2 N2 C46 -38.5(3) 2_667 .
Cu2 Cu2 N2 C46 -40.1(17) 2_667 .
O2 C1 O1 Cu1 5.9(5) . 2_656
C2 C1 O1 Cu1 -175.5(2) . 2_656
O1 C1 O2 Cu1 -6.2(5) . .
C2 C1 O2 Cu1 175.2(2) . .
O1 Cu1 O2 C1 5.6(7) 2_656 .
O3 Cu1 O2 C1 -84.1(3) . .
O4 Cu1 O2 C1 85.5(3) 2_656 .
N1 Cu1 O2 C1 177.2(2) . .
Cu1 Cu1 O2 C1 3.3(2) 2_656 .
O4 C12 O3 Cu1 4.5(5) . .
C13 C12 O3 Cu1 -176.8(2) . .
O1 Cu1 O3 C12 -83.5(3) 2_656 .
O2 Cu1 O3 C12 86.0(3) . .
O4 Cu1 O3 C12 6.5(7) 2_656 .
N1 Cu1 O3 C12 -179.4(3) . .
Cu1 Cu1 O3 C12 -0.9(2) 2_656 .
O3 C12 O4 Cu1 -6.7(5) . 2_656
C13 C12 O4 Cu1 174.6(2) . 2_656
O6 C23 O5 Cu2 0.9(6) . .
C24 C23 O5 Cu2 -178.7(2) . .
O8 Cu2 O5 C23 87.1(3) . .
O6 Cu2 O5 C23 12.7(9) 2_667 .
O7 Cu2 O5 C23 -81.9(3) 2_667 .
N2 Cu2 O5 C23 -175.5(3) . .
Cu2 Cu2 O5 C23 1.5(3) 2_667 .
O5 C23 O6 Cu2 -3.9(6) . 2_667
C24 C23 O6 Cu2 175.7(2) . 2_667
O8 C34 O7 Cu2 1.3(6) . 2_667
C35 C34 O7 Cu2 -178.5(2) . 2_667
O7 C34 O8 Cu2 -2.1(6) . .
C35 C34 O8 Cu2 177.7(2) . .
O6 Cu2 O8 C34 85.8(3) 2_667 .
O5 Cu2 O8 C34 -83.5(3) . .
O7 Cu2 O8 C34 4.5(9) 2_667 .
N2 Cu2 O8 C34 -178.6(3) . .
Cu2 Cu2 O8 C34 1.5(3) 2_667 .
