#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307178.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_4307178
loop_
_publ_author_name
'A. K. Ghosh'
'D. Ghoshal'
'E. Zangrando'
'J. Ribas'
'N. Ray Chaudhuri'
_publ_section_title
;
Syntheses, Crystal Structures, and Magnetic Properties of Metal-Organic
Hybrid Materials of Cu(II): Effect of a Long Chain Dicarboxylate
Backbone, and Counteranion in Their Structural Diversity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3057
_journal_page_last               3071
_journal_paper_doi               10.1021/ic061720v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C16 H16 Cu N2 O4, C16 H17 Cu N2 O4 1+, B F4 1-, 3(H2 O)'
_chemical_formula_sum            'C32 H39 B Cu2 F4 N4 O11'
_chemical_formula_weight         869.56
_chemical_name_systematic
;
 catena-(copper(II)-(2,2'bipyridine)-mu3-adipate,O,O',O'')-
 -(copper(II)-(2,2'bipyridine)-hydrogenadipate,O',O'',O''')  
 (tetrafluoroborate) hydrated
;
_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                90.00
_cell_angle_beta                 100.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.122(3)
_cell_length_b                   14.368(3)
_cell_length_c                   21.533(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3691.1(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       '135mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23083
_diffrn_reflns_theta_full        64.77
_diffrn_reflns_theta_max         64.77
_diffrn_reflns_theta_min         5.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.4000
_exptl_absorpt_correction_T_min  0.2655
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       0.0008(9)
_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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+1.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4975
_reflns_number_total             5273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061720vsi20060911_023753_7.cif
_cod_data_source_block           ind423complex7
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4307178
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 0.60587(5) 0.02319(4) 0.47268(3) 0.0574(3) Uani 1 1 d . . .
Cu2 Cu 0.88957(5) 0.11526(4) 0.02176(3) 0.0527(3) Uani 1 1 d . . .
N1 N 0.6853(4) -0.0772(3) 0.5262(2) 0.0616(10) Uani 1 1 d . . .
N2 N 0.5520(4) -0.0867(3) 0.4181(2) 0.0635(11) Uani 1 1 d . . .
N3 N 0.9363(3) 0.2318(3) 0.07096(17) 0.0557(9) Uani 1 1 d . . .
N4 N 0.8076(3) 0.2097(3) -0.03830(18) 0.0553(9) Uani 1 1 d . . .
C1 C 0.7534(4) -0.0652(4) 0.5808(2) 0.0645(12) Uani 1 1 d . . .
H1 H 0.7672 -0.0053 0.5966 0.077 Uiso 1 1 calc R . .
C2 C 0.8047(5) -0.1405(5) 0.6151(3) 0.0782(15) Uani 1 1 d . . .
H2 H 0.8513 -0.1306 0.6537 0.094 Uiso 1 1 calc R . .
C3 C 0.7867(5) -0.2296(4) 0.5920(3) 0.0761(14) Uani 1 1 d . . .
H3 H 0.8201 -0.2806 0.6144 0.091 Uiso 1 1 calc R . .
C4 C 0.7182(5) -0.2404(4) 0.5350(3) 0.0767(14) Uani 1 1 d . . .
H4 H 0.7058 -0.2996 0.5178 0.092 Uiso 1 1 calc R . .
C5 C 0.6668(4) -0.1647(4) 0.5025(2) 0.0625(11) Uani 1 1 d . . .
C6 C 0.5920(5) -0.1693(4) 0.4400(2) 0.0673(12) Uani 1 1 d . . .
C7 C 0.5668(5) -0.2498(4) 0.4056(3) 0.0793(14) Uani 1 1 d . . .
H7 H 0.5980 -0.3063 0.4210 0.095 Uiso 1 1 calc R . .
C8 C 0.4954(6) -0.2461(6) 0.3485(3) 0.094(2) Uani 1 1 d . . .
H8 H 0.4759 -0.3000 0.3253 0.113 Uiso 1 1 calc R . .
C9 C 0.4536(6) -0.1621(6) 0.3265(3) 0.0885(18) Uani 1 1 d . . .
H9 H 0.4061 -0.1581 0.2876 0.106 Uiso 1 1 calc R . .
C10 C 0.4816(5) -0.0835(5) 0.3616(2) 0.0775(15) Uani 1 1 d . . .
H10 H 0.4517 -0.0266 0.3464 0.093 Uiso 1 1 calc R . .
C11 C 0.9985(4) 0.2343(4) 0.1287(2) 0.0610(11) Uani 1 1 d . . .
H11 H 1.0299 0.1795 0.1468 0.073 Uiso 1 1 calc R . .
C12 C 1.0174(5) 0.3173(4) 0.1625(2) 0.0760(13) Uani 1 1 d . . .
H12 H 1.0630 0.3187 0.2020 0.091 Uiso 1 1 calc R . .
C13 C 0.9669(5) 0.3973(4) 0.1358(3) 0.0817(15) Uani 1 1 d . . .
H13 H 0.9772 0.4531 0.1579 0.098 Uiso 1 1 calc R . .
C14 C 0.9018(5) 0.3951(4) 0.0770(2) 0.0699(12) Uani 1 1 d . . .
H14 H 0.8677 0.4489 0.0588 0.084 Uiso 1 1 calc R . .
C15 C 0.8881(4) 0.3106(3) 0.0453(2) 0.0543(9) Uani 1 1 d . . .
C16 C 0.8175(4) 0.2977(4) -0.0180(2) 0.0579(10) Uani 1 1 d . . .
C17 C 0.7687(5) 0.3704(4) -0.0547(3) 0.0713(13) Uani 1 1 d . . .
H17 H 0.7781 0.4315 -0.0405 0.086 Uiso 1 1 calc R . .
C18 C 0.7056(5) 0.3507(5) -0.1129(3) 0.0759(14) Uani 1 1 d . . .
H18 H 0.6706 0.3987 -0.1380 0.091 Uiso 1 1 calc R . .
C19 C 0.6944(4) 0.2599(5) -0.1342(2) 0.0742(14) Uani 1 1 d . . .
H19 H 0.6542 0.2461 -0.1741 0.089 Uiso 1 1 calc R . .
C20 C 0.7438(4) 0.1902(5) -0.0952(2) 0.0667(12) Uani 1 1 d . . .
H20 H 0.7333 0.1286 -0.1080 0.080 Uiso 1 1 calc R . .
O1 O 0.5127(3) 0.1111(3) 0.41866(15) 0.0653(8) Uani 1 1 d . . .
O2 O 0.6408(3) 0.1190(3) 0.53828(15) 0.0663(8) Uani 1 1 d . . .
O5 O 0.7452(3) 0.0358(3) 0.41570(14) 0.0619(8) Uani 1 1 d D. . .
O6 O 0.8978(3) 0.0426(3) 0.48903(14) 0.0688(9) Uani 1 1 d . . .
C21 C 0.4190(4) 0.1448(3) 0.4231(2) 0.0575(10) Uani 1 1 d . . .
C22 C 0.3763(4) 0.2229(4) 0.3787(2) 0.0627(11) Uani 1 1 d . . .
H22A H 0.2955 0.2182 0.3672 0.075 Uiso 1 1 calc R . .
H22B H 0.4077 0.2168 0.3405 0.075 Uiso 1 1 calc R . .
C23 C 0.4072(4) 0.3195(3) 0.40820(19) 0.0556(10) Uani 1 1 d . . .
H23A H 0.3656 0.3302 0.4421 0.067 Uiso 1 1 calc R . .
H23B H 0.4865 0.3209 0.4260 0.067 Uiso 1 1 calc R . .
C24 C 0.8806(4) -0.1042(4) 0.3594(2) 0.0601(11) Uani 1 1 d . . .
H24A H 0.8005 -0.1043 0.3435 0.072 Uiso 1 1 calc R . .
H24B H 0.9180 -0.1183 0.3242 0.072 Uiso 1 1 calc R . .
C25 C 0.9152(4) -0.0065(4) 0.3836(2) 0.0594(11) Uani 1 1 d . . .
H25A H 0.9939 -0.0068 0.4027 0.071 Uiso 1 1 calc R . .
H25B H 0.9056 0.0366 0.3484 0.071 Uiso 1 1 calc R . .
C26 C 0.8465(4) 0.0266(4) 0.43163(19) 0.0540(9) Uani 1 1 d . . .
O3 O 0.9849(3) 0.0333(3) 0.08155(15) 0.0670(8) Uani 1 1 d . . .
O4 O 0.8605(3) 0.0142(3) -0.03908(15) 0.0625(8) Uani 1 1 d . . .
O7 O 0.7569(2) 0.1025(3) 0.08108(13) 0.0583(7) Uani 1 1 d . . .
O8 O 0.6033(3) 0.0943(3) 0.01024(14) 0.0690(10) Uani 1 1 d . . .
C31 C 0.9245(4) -0.0072(3) -0.07686(19) 0.0547(10) Uani 1 1 d . . .
C32 C 0.8887(4) -0.0869(4) -0.1220(2) 0.0605(11) Uani 1 1 d . . .
H32A H 0.9291 -0.0828 -0.1569 0.073 Uiso 1 1 calc R . .
H32B H 0.8094 -0.0807 -0.1389 0.073 Uiso 1 1 calc R . .
C33 C 0.9095(4) -0.1821(3) -0.09138(19) 0.0554(10) Uani 1 1 d . . .
H33A H 0.9878 -0.1879 -0.0722 0.067 Uiso 1 1 calc R . .
H33B H 0.8648 -0.1889 -0.0585 0.067 Uiso 1 1 calc R . .
C34 C 0.8786(4) -0.2578(3) -0.14059(19) 0.0564(10) Uani 1 1 d . . .
H34A H 0.9148 -0.2447 -0.1764 0.068 Uiso 1 1 calc R . .
H34B H 0.7983 -0.2567 -0.1554 0.068 Uiso 1 1 calc R . .
C35 C 0.5866(4) 0.1438(3) 0.1150(2) 0.0578(10) Uani 1 1 d . . .
H35A H 0.5973 0.0999 0.1498 0.069 Uiso 1 1 calc R . .
H35B H 0.5076 0.1441 0.0965 0.069 Uiso 1 1 calc R . .
C36 C 0.6540(3) 0.1126(4) 0.06601(18) 0.0512(9) Uani 1 1 d . . .
B1 B 0.1624(7) 0.0625(8) 0.2667(3) 0.107(3) Uani 1 1 d . . .
F1 F 0.1524(6) 0.0949(5) 0.3258(3) 0.158(2) Uani 1 1 d . . .
F2 F 0.2553(4) 0.0147(6) 0.2783(3) 0.192(4) Uani 1 1 d . . .
F3 F 0.1676(6) 0.1097(9) 0.2165(4) 0.259(6) Uani 1 1 d . . .
F4 F 0.0677(4) 0.0048(6) 0.2567(3) 0.165(3) Uani 1 1 d . . .
O1W O 0.6567(5) 0.0602(8) 0.2828(2) 0.170(4) Uani 1 1 d D. . .
H11W H 0.696(5) 0.079(15) 0.3240(17) 0.255 Uiso 1 1 d D . .
H12W H 0.713(3) 0.049(17) 0.260(2) 0.255 Uiso 1 1 d D . .
O2W O 0.8409(4) 0.0724(6) 0.2144(2) 0.123(2) Uani 1 1 d D. . .
H21W H 0.839(8) 0.101(9) 0.177(3) 0.184 Uiso 1 1 d D . .
H22W H 0.912(5) 0.053(10) 0.220(5) 0.184 Uiso 1 1 d D . .
O3W O 0.4384(5) 0.0959(6) 0.2239(2) 0.123(2) Uani 1 1 d D. . .
H31W H 0.405(8) 0.090(11) 0.258(3) 0.185 Uiso 1 1 d D . .
H32W H 0.507(3) 0.113(3) 0.245(4) 0.185 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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 O2 90.19(18) . . ?
O1 Cu1 N1 173.02(19) . . ?
O2 Cu1 N1 94.08(17) . . ?
O1 Cu1 N2 93.83(18) . . ?
O2 Cu1 N2 168.15(17) . . ?
N1 Cu1 N2 80.9(2) . . ?
O1 Cu1 O5 91.93(13) . . ?
O2 Cu1 O5 104.31(14) . . ?
N1 Cu1 O5 92.37(15) . . ?
N2 Cu1 O5 86.71(15) . . ?
O1 Cu1 Cu1 77.76(10) . 2_656 ?
O2 Cu1 Cu1 78.97(10) . 2_656 ?
N1 Cu1 Cu1 97.62(12) . 2_656 ?
N2 Cu1 Cu1 90.98(12) . 2_656 ?
O5 Cu1 Cu1 169.27(9) . 2_656 ?
O4 Cu2 O3 90.52(17) . . ?
O4 Cu2 N3 167.92(15) . . ?
O3 Cu2 N3 94.36(17) . . ?
O4 Cu2 N4 93.49(15) . . ?
O3 Cu2 N4 173.14(17) . . ?
N3 Cu2 N4 80.66(16) . . ?
O4 Cu2 O7 105.16(14) . . ?
O3 Cu2 O7 88.62(14) . . ?
N3 Cu2 O7 86.03(15) . . ?
N4 Cu2 O7 95.70(14) . . ?
O4 Cu2 Cu2 81.62(10) . 2_755 ?
O3 Cu2 Cu2 75.49(11) . 2_755 ?
N3 Cu2 Cu2 88.90(11) . 2_755 ?
N4 Cu2 Cu2 99.57(11) . 2_755 ?
O7 Cu2 Cu2 162.91(8) . 2_755 ?
C1 N1 C5 119.3(4) . . ?
C1 N1 Cu1 125.7(4) . . ?
C5 N1 Cu1 115.0(3) . . ?
C6 N2 C10 118.6(5) . . ?
C6 N2 Cu1 115.6(3) . . ?
C10 N2 Cu1 125.9(4) . . ?
C11 N3 C15 119.4(4) . . ?
C11 N3 Cu2 125.0(3) . . ?
C15 N3 Cu2 115.0(3) . . ?
C16 N4 C20 119.7(4) . . ?
C16 N4 Cu2 115.0(3) . . ?
C20 N4 Cu2 125.3(4) . . ?
N1 C1 C2 121.3(5) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C3 C2 117.6(5) . . ?
C3 C4 C5 121.0(5) . . ?
N1 C5 C4 120.5(5) . . ?
N1 C5 C6 114.5(4) . . ?
C4 C5 C6 125.0(5) . . ?
N2 C6 C7 121.6(5) . . ?
N2 C6 C5 114.0(4) . . ?
C7 C6 C5 124.4(5) . . ?
C8 C7 C6 119.5(6) . . ?
C9 C8 C7 118.9(6) . . ?
C10 C9 C8 119.9(6) . . ?
N2 C10 C9 121.5(6) . . ?
N3 C11 C12 121.5(5) . . ?
C13 C12 C11 118.4(5) . . ?
C14 C13 C12 120.5(5) . . ?
C13 C14 C15 118.3(5) . . ?
N3 C15 C14 121.8(4) . . ?
N3 C15 C16 114.2(4) . . ?
C14 C15 C16 124.0(4) . . ?
N4 C16 C17 121.6(4) . . ?
N4 C16 C15 114.9(4) . . ?
C17 C16 C15 123.4(5) . . ?
C18 C17 C16 118.6(5) . . ?
C17 C18 C19 120.2(5) . . ?
C20 C19 C18 118.5(5) . . ?
N4 C20 C19 121.3(6) . . ?
C21 O1 Cu1 130.2(3) . . ?
C21 O2 Cu1 127.5(3) 2_656 . ?
C26 O5 Cu1 130.4(3) . . ?
O2 C21 O1 125.1(4) 2_656 . ?
O2 C21 C22 117.9(4) 2_656 . ?
O1 C21 C22 117.0(4) . . ?
C21 C22 C23 112.3(4) . . ?
C24 C23 C22 111.1(3) 3_455 . ?
C23 C24 C25 114.6(4) 3_545 . ?
C26 C25 C24 111.7(4) . . ?
O5 C26 O6 122.3(4) . . ?
O5 C26 C25 119.3(4) . . ?
O6 C26 C25 118.4(4) . . ?
C31 O3 Cu2 130.1(3) 2_755 . ?
C31 O4 Cu2 124.0(3) . . ?
C36 O7 Cu2 129.4(3) . . ?
O4 C31 O3 125.7(4) . 2_755 ?
O4 C31 C32 117.4(4) . . ?
O3 C31 C32 116.9(4) 2_755 . ?
C31 C32 C33 113.3(3) . . ?
C34 C33 C32 109.9(3) . . ?
C33 C34 C35 112.8(3) . 4_645 ?
C36 C35 C34 111.9(4) . 4_655 ?
O7 C36 O8 121.1(4) . . ?
O7 C36 C35 119.6(4) . . ?
O8 C36 C35 119.2(4) . . ?
F3 B1 F2 105.6(8) . . ?
F3 B1 F1 128.4(11) . . ?
F2 B1 F1 102.4(6) . . ?
F3 B1 F4 110.1(6) . . ?
F2 B1 F4 112.0(10) . . ?
F1 B1 F4 97.9(7) . . ?
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 1.939(4) . ?
Cu1 O2 1.964(4) . ?
Cu1 N1 1.985(4) . ?
Cu1 N2 2.008(5) . ?
Cu1 O5 2.263(3) . ?
Cu1 Cu1 3.0070(15) 2_656 ?
Cu2 O4 1.946(4) . ?
Cu2 O3 1.963(3) . ?
Cu2 N3 2.008(4) . ?
Cu2 N4 2.012(4) . ?
Cu2 O7 2.231(3) . ?
Cu2 Cu2 2.9889(14) 2_755 ?
N1 C1 1.323(7) . ?
N1 C5 1.361(7) . ?
N2 C6 1.335(7) . ?
N2 C10 1.358(7) . ?
N3 C11 1.336(6) . ?
N3 C15 1.347(6) . ?
N4 C16 1.336(7) . ?
N4 C20 1.357(7) . ?
C1 C2 1.393(8) . ?
C2 C3 1.377(10) . ?
C3 C4 1.363(9) . ?
C4 C5 1.381(8) . ?
C5 C6 1.484(8) . ?
C6 C7 1.379(8) . ?
C7 C8 1.375(10) . ?
C8 C9 1.361(11) . ?
C9 C10 1.367(10) . ?
C11 C12 1.394(8) . ?
C12 C13 1.379(9) . ?
C13 C14 1.368(8) . ?
C14 C15 1.390(7) . ?
C15 C16 1.486(6) . ?
C16 C17 1.379(7) . ?
C17 C18 1.377(8) . ?
C18 C19 1.383(10) . ?
C19 C20 1.374(8) . ?
O1 C21 1.254(6) . ?
O2 C21 1.252(6) 2_656 ?
O5 C26 1.223(5) . ?
O6 C26 1.302(5) . ?
C21 O2 1.252(6) 2_656 ?
C21 C22 1.505(6) . ?
C22 C23 1.543(6) . ?
C23 C24 1.514(6) 3_455 ?
C24 C23 1.514(6) 3_545 ?
C24 C25 1.530(7) . ?
C25 C26 1.514(6) . ?
O3 C31 1.262(6) 2_755 ?
O4 C31 1.258(6) . ?
O7 C36 1.240(5) . ?
O8 C36 1.276(5) . ?
C31 O3 1.262(6) 2_755 ?
C31 C32 1.515(6) . ?
C32 C33 1.519(7) . ?
C33 C34 1.519(6) . ?
C34 C35 1.548(7) 4_645 ?
C35 C36 1.513(6) . ?
C35 C34 1.548(7) 4_655 ?
B1 F3 1.286(11) . ?
B1 F2 1.305(10) . ?
B1 F1 1.382(10) . ?
B1 F4 1.401(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O5 0.97(8) 2.05(4) 2.895(6) 144(16) .
O1W H12W O2W 0.91(6) 2.01(3) 2.889(7) 160(22) .
O2W H21W O7 0.90(2) 2.13(8) 2.904(5) 144(11) .
O2W H22W F4 0.90(2) 2.03(3) 2.905(8) 164(9) 1_655
O3W H31W F2 0.91(2) 2.22(8) 2.928(8) 135(9) .
O3W H32W O1W 0.91(2) 2.00(2) 2.772(7) 141(4) .
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 N1 C1 -139.3(12) . . . . ?
O2 Cu1 N1 C1 -11.7(4) . . . . ?
N2 Cu1 N1 C1 179.1(5) . . . . ?
O5 Cu1 N1 C1 92.8(4) . . . . ?
Cu1 Cu1 N1 C1 -91.1(4) 2_656 . . . ?
O1 Cu1 N1 C5 41.6(15) . . . . ?
O2 Cu1 N1 C5 169.1(3) . . . . ?
N2 Cu1 N1 C5 0.0(3) . . . . ?
O5 Cu1 N1 C5 -86.3(4) . . . . ?
Cu1 Cu1 N1 C5 89.7(3) 2_656 . . . ?
O1 Cu1 N2 C6 -176.5(4) . . . . ?
O2 Cu1 N2 C6 -66.9(9) . . . . ?
N1 Cu1 N2 C6 -1.1(3) . . . . ?
O5 Cu1 N2 C6 91.8(4) . . . . ?
Cu1 Cu1 N2 C6 -98.7(3) 2_656 . . . ?
O1 Cu1 N2 C10 4.8(4) . . . . ?
O2 Cu1 N2 C10 114.5(9) . . . . ?
N1 Cu1 N2 C10 -179.8(5) . . . . ?
O5 Cu1 N2 C10 -86.9(4) . . . . ?
Cu1 Cu1 N2 C10 82.6(4) 2_656 . . . ?
O4 Cu2 N3 C11 -122.1(7) . . . . ?
O3 Cu2 N3 C11 -8.6(4) . . . . ?
N4 Cu2 N3 C11 176.2(4) . . . . ?
O7 Cu2 N3 C11 79.7(4) . . . . ?
Cu2 Cu2 N3 C11 -84.0(4) 2_755 . . . ?
O4 Cu2 N3 C15 66.4(8) . . . . ?
O3 Cu2 N3 C15 179.9(3) . . . . ?
N4 Cu2 N3 C15 4.6(3) . . . . ?
O7 Cu2 N3 C15 -91.8(3) . . . . ?
Cu2 Cu2 N3 C15 104.5(3) 2_755 . . . ?
O4 Cu2 N4 C16 -172.0(3) . . . . ?
O3 Cu2 N4 C16 -46.4(15) . . . . ?
N3 Cu2 N4 C16 -2.7(3) . . . . ?
O7 Cu2 N4 C16 82.3(3) . . . . ?
Cu2 Cu2 N4 C16 -90.0(3) 2_755 . . . ?
O4 Cu2 N4 C20 9.3(4) . . . . ?
O3 Cu2 N4 C20 135.0(12) . . . . ?
N3 Cu2 N4 C20 178.7(4) . . . . ?
O7 Cu2 N4 C20 -96.3(4) . . . . ?
Cu2 Cu2 N4 C20 91.4(4) 2_755 . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
Cu1 N1 C1 C2 179.6(4) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C1 N1 C5 C4 0.2(7) . . . . ?
Cu1 N1 C5 C4 179.4(4) . . . . ?
C1 N1 C5 C6 -178.1(4) . . . . ?
Cu1 N1 C5 C6 1.1(5) . . . . ?
C3 C4 C5 N1 1.2(8) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C10 N2 C6 C7 2.5(7) . . . . ?
Cu1 N2 C6 C7 -176.3(4) . . . . ?
C10 N2 C6 C5 -179.2(4) . . . . ?
Cu1 N2 C6 C5 2.0(5) . . . . ?
N1 C5 C6 N2 -2.0(6) . . . . ?
C4 C5 C6 N2 179.8(5) . . . . ?
N1 C5 C6 C7 176.2(5) . . . . ?
C4 C5 C6 C7 -2.0(8) . . . . ?
N2 C6 C7 C8 -2.6(8) . . . . ?
C5 C6 C7 C8 179.3(5) . . . . ?
C6 C7 C8 C9 1.8(9) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C6 N2 C10 C9 -1.7(8) . . . . ?
Cu1 N2 C10 C9 177.0(4) . . . . ?
C8 C9 C10 N2 1.0(9) . . . . ?
C15 N3 C11 C12 -1.9(7) . . . . ?
Cu2 N3 C11 C12 -173.0(4) . . . . ?
N3 C11 C12 C13 2.3(8) . . . . ?
C11 C12 C13 C14 -1.3(9) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C11 N3 C15 C14 0.5(7) . . . . ?
Cu2 N3 C15 C14 172.6(4) . . . . ?
C11 N3 C15 C16 -177.7(4) . . . . ?
Cu2 N3 C15 C16 -5.6(5) . . . . ?
C13 C14 C15 N3 0.3(8) . . . . ?
C13 C14 C15 C16 178.4(5) . . . . ?
C20 N4 C16 C17 -3.2(7) . . . . ?
Cu2 N4 C16 C17 178.1(4) . . . . ?
C20 N4 C16 C15 179.2(4) . . . . ?
Cu2 N4 C16 C15 0.5(5) . . . . ?
N3 C15 C16 N4 3.4(6) . . . . ?
C14 C15 C16 N4 -174.8(4) . . . . ?
N3 C15 C16 C17 -174.2(4) . . . . ?
C14 C15 C16 C17 7.7(7) . . . . ?
N4 C16 C17 C18 2.0(7) . . . . ?
C15 C16 C17 C18 179.4(5) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C18 C19 C20 2.3(8) . . . . ?
C16 N4 C20 C19 4.0(7) . . . . ?
Cu2 N4 C20 C19 -177.4(4) . . . . ?
C18 C19 C20 N4 -3.6(8) . . . . ?
O2 Cu1 O1 C21 -71.4(5) . . . . ?
N1 Cu1 O1 C21 56.3(15) . . . . ?
N2 Cu1 O1 C21 97.5(5) . . . . ?
O5 Cu1 O1 C21 -175.7(5) . . . . ?
Cu1 Cu1 O1 C21 7.3(4) 2_656 . . . ?
O1 Cu1 O2 C21 79.8(4) . . . 2_656 ?
N1 Cu1 O2 C21 -94.6(4) . . . 2_656 ?
N2 Cu1 O2 C21 -30.1(10) . . . 2_656 ?
O5 Cu1 O2 C21 171.9(4) . . . 2_656 ?
Cu1 Cu1 O2 C21 2.4(4) 2_656 . . 2_656 ?
O1 Cu1 O5 C26 151.2(5) . . . . ?
O2 Cu1 O5 C26 60.5(5) . . . . ?
N1 Cu1 O5 C26 -34.3(5) . . . . ?
N2 Cu1 O5 C26 -115.1(5) . . . . ?
Cu1 Cu1 O5 C26 167.1(4) 2_656 . . . ?
Cu1 O1 C21 O2 -8.4(8) . . . 2_656 ?
Cu1 O1 C21 C22 170.8(3) . . . . ?
O2 C21 C22 C23 85.9(5) 2_656 . . . ?
O1 C21 C22 C23 -93.4(5) . . . . ?
C21 C22 C23 C24 170.6(4) . . . 3_455 ?
C23 C24 C25 C26 -67.3(5) 3_545 . . . ?
Cu1 O5 C26 O6 -27.7(8) . . . . ?
Cu1 O5 C26 C25 151.0(4) . . . . ?
C24 C25 C26 O5 -62.2(6) . . . . ?
C24 C25 C26 O6 116.6(5) . . . . ?
O4 Cu2 O3 C31 63.0(5) . . . 2_755 ?
N3 Cu2 O3 C31 -105.9(4) . . . 2_755 ?
N4 Cu2 O3 C31 -62.7(15) . . . 2_755 ?
O7 Cu2 O3 C31 168.2(4) . . . 2_755 ?
Cu2 Cu2 O3 C31 -18.2(4) 2_755 . . 2_755 ?
O3 Cu2 O4 C31 -84.0(4) . . . . ?
N3 Cu2 O4 C31 29.9(10) . . . . ?
N4 Cu2 O4 C31 90.4(4) . . . . ?
O7 Cu2 O4 C31 -172.7(3) . . . . ?
Cu2 Cu2 O4 C31 -8.8(3) 2_755 . . . ?
O4 Cu2 O7 C36 -65.5(5) . . . . ?
O3 Cu2 O7 C36 -155.7(5) . . . . ?
N3 Cu2 O7 C36 109.8(5) . . . . ?
N4 Cu2 O7 C36 29.7(5) . . . . ?
Cu2 Cu2 O7 C36 -177.1(3) 2_755 . . . ?
Cu2 O4 C31 O3 -0.8(6) . . . 2_755 ?
Cu2 O4 C31 C32 -179.1(3) . . . . ?
O4 C31 C32 C33 -78.1(5) . . . . ?
O3 C31 C32 C33 103.5(5) 2_755 . . . ?
C31 C32 C33 C34 -176.2(4) . . . . ?
C32 C33 C34 C35 171.8(4) . . . 4_645 ?
Cu2 O7 C36 O8 29.9(8) . . . . ?
Cu2 O7 C36 C35 -152.2(3) . . . . ?
C34 C35 C36 O7 62.8(6) 4_655 . . . ?
C34 C35 C36 O8 -119.3(5) 4_655 . . . ?
