#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304197.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_4304197
loop_
_publ_author_name
'Alexander M. Kirillov'
'Yauhen Y. Karabach'
'Matti Haukka'
'M. Fátima C. Guedes da Silva'
'Joaquin Sanchiz'
'Maximilian N. Kopylovich'
'Armando J. L. Pombeiro'
_publ_section_title
;
Self-Assembled Copper(II) Coordination Polymers Derived from
Aminopolyalcohols and Benzenepolycarboxylates: Structural and Magnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              162
_journal_page_last               175
_journal_paper_doi               10.1021/ic701669x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H44 Cu2 N2 O10, 3.5(H2 O)'
_chemical_formula_sum            'C26 H51 Cu2 N2 O13.5'
_chemical_formula_weight         734.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9893(4)
_cell_length_b                   22.7320(7)
_cell_length_c                   15.0150(6)
_cell_measurement_reflns_used    49250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.24
_cell_volume                     3394.0(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1d (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0572
_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)+(0.0701P)²+8.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                4161
_reflns_number_total             5973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701669x-file001_1.cif
_cod_data_source_block           structure_2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H51 Cu2 N2 O13.50'
_cod_database_code               4304197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.80855(6) 0.15947(2) 0.37279(4) 0.02630(19) Uani 1 1 d . G .
Cu2 Cu 0.71212(7) 0.07496(3) 0.23820(4) 0.0329(2) Uani 1 1 d . . .
O1 O 0.7646(3) 0.23974(14) 0.4091(2) 0.0268(8) Uani 1 1 d . . .
O2 O 0.6645(4) 0.22734(15) 0.5355(2) 0.0368(9) Uani 1 1 d . . .
O3 O 0.6398(4) 0.13810(14) 0.3065(2) 0.0319(8) Uani 1 1 d . G .
O4 O 0.8598(4) 0.08197(14) 0.3314(2) 0.0324(8) Uani 1 1 d . G .
O5 O 0.9155(4) 0.21727(15) 0.2500(2) 0.0333(8) Uani 1 1 d . . .
H5O H 0.8713 0.2495 0.2551 0.050 Uiso 1 1 d . . .
O6 O 0.7972(4) 0.12548(15) 0.5274(2) 0.0374(9) Uani 1 1 d . . .
H6O H 0.7489 0.1576 0.5413 0.056 Uiso 1 1 d . . .
O8 O 0.8062(4) 0.13544(17) 0.1330(3) 0.0467(10) Uani 1 1 d . G .
H8O H 0.8731 0.1594 0.1323 0.050 Uiso 1 1 d . . .
O9 O 0.7777(4) 0.01049(15) 0.1654(2) 0.0368(9) Uani 1 1 d . G .
O10 O 0.7189(5) -0.07073(16) 0.2365(3) 0.0497(11) Uani 1 1 d . G .
O11 O 0.4088(9) 0.0781(4) 0.4436(9) 0.087(4) Uani 0.50 1 d P . .
H11O H 0.3734 0.0428 0.4589 0.131 Uiso 0.50 1 d P . .
H11P H 0.4486 0.0716 0.3997 0.131 Uiso 0.50 1 d P . .
O12 O 0.3939(5) 0.1832(2) 0.5298(3) 0.0662(14) Uani 1 1 d . . .
H12O H 0.4352 0.1482 0.5333 0.099 Uiso 1 1 d . . .
H12P H 0.4480 0.1979 0.4918 0.099 Uiso 1 1 d . . .
O13 O 0.2897(4) 0.18444(17) 0.6898(3) 0.0450(10) Uani 1 1 d . . .
H13O H 0.3448 0.1903 0.6422 0.131 Uiso 1 1 d . . .
H13P H 0.2756 0.1472 0.6862 0.050 Uiso 1 1 d . . .
O14A O 0.2098(10) 0.0007(6) 0.5420(10) 0.118(6) Uani 0.50 1 d P A 1
H14O H 0.2055 -0.0289 0.5764 0.178 Uiso 0.50 1 d P B 1
H14P H 0.2649 0.0221 0.5155 0.178 Uiso 0.50 1 d P C 1
O14B O 0.3579(11) -0.0252(5) 0.5004(9) 0.090(4) Uani 0.50 1 d P D 2
H15O H 0.3247 -0.0621 0.4733 0.135 Uiso 0.50 1 d P E 2
H15P H 0.4486 -0.0333 0.5328 0.135 Uiso 0.50 1 d P F 2
N1 N 1.0050(4) 0.16706(18) 0.4224(3) 0.0311(10) Uani 1 1 d . . .
N2 N 0.5487(5) 0.0894(2) 0.1471(4) 0.0536(15) Uani 1 1 d . G .
C1 C 0.7039(5) 0.2585(2) 0.4742(3) 0.0275(11) Uani 1 1 d . G .
C2 C 0.6794(5) 0.3239(2) 0.4753(3) 0.0276(11) Uani 1 1 d . . .
C3 C 0.6192(6) 0.3499(2) 0.5451(3) 0.0335(13) Uani 1 1 d . G .
H3 H 0.5936 0.3264 0.5929 0.040 Uiso 1 1 calc R . .
C4 C 0.5963(6) 0.4107(2) 0.5453(4) 0.0381(14) Uani 1 1 d . . .
H4 H 0.5560 0.4286 0.5933 0.046 Uiso 1 1 calc R G .
C5 C 0.6332(5) 0.4447(2) 0.4742(3) 0.0317(12) Uani 1 1 d . G .
H5 H 0.6177 0.4859 0.4739 0.038 Uiso 1 1 calc R . .
C6 C 0.6922(5) 0.4188(2) 0.4039(3) 0.0300(12) Uani 1 1 d . . .
C7 C 0.7151(5) 0.3584(2) 0.4046(3) 0.0277(11) Uani 1 1 d . G .
H7 H 0.7554 0.3406 0.3566 0.033 Uiso 1 1 calc R . .
C8 C 1.0662(6) 0.2209(3) 0.3865(4) 0.0413(14) Uani 1 1 d . G .
H8A H 1.0241 0.2558 0.4115 0.050 Uiso 1 1 calc R . .
H8B H 1.1630 0.2216 0.4079 0.050 Uiso 1 1 calc R . .
C9 C 1.0527(6) 0.2259(3) 0.2876(4) 0.0400(14) Uani 1 1 d . G .
H9 H 1.1077 0.1936 0.2642 0.048 Uiso 1 1 calc R . .
C10 C 1.1084(6) 0.2836(2) 0.2564(4) 0.0352(13) Uani 1 1 d . . .
H10A H 1.1040 0.2839 0.1910 0.053 Uiso 1 1 calc R G .
H10B H 1.2021 0.2879 0.2814 0.053 Uiso 1 1 calc R . .
H10C H 1.0550 0.3163 0.2768 0.053 Uiso 1 1 calc R . .
C11 C 1.0120(6) 0.1750(2) 0.5217(4) 0.0389(14) Uani 1 1 d . G .
H11A H 0.9787 0.2148 0.5348 0.047 Uiso 1 1 calc R . .
H11B H 1.1072 0.1726 0.5467 0.047 Uiso 1 1 calc R . .
C12 C 0.9312(6) 0.1299(2) 0.5680(4) 0.0382(14) Uani 1 1 d . G .
H12 H 0.9753 0.0908 0.5620 0.046 Uiso 1 1 calc R . .
C13 C 0.9329(7) 0.1433(3) 0.6670(4) 0.0531(17) Uani 1 1 d . . .
H13A H 0.8942 0.1823 0.6750 0.080 Uiso 1 1 calc R G .
H13B H 1.0258 0.1425 0.6947 0.080 Uiso 1 1 calc R . .
H13C H 0.8797 0.1136 0.6954 0.080 Uiso 1 1 calc R . .
C14 C 1.0729(6) 0.1120(2) 0.3989(4) 0.0377(13) Uani 1 1 d . G .
H14A H 1.0791 0.0851 0.4510 0.045 Uiso 1 1 calc R . .
H14B H 1.1655 0.1212 0.3851 0.045 Uiso 1 1 calc R . .
C15 C 0.9983(6) 0.0811(2) 0.3188(4) 0.0404(14) Uani 1 1 d . . .
H15 H 1.0123 0.1040 0.2635 0.049 Uiso 1 1 calc R G .
C16 C 1.0525(7) 0.0202(3) 0.3091(5) 0.0547(17) Uani 1 1 d . G .
H16A H 1.0348 -0.0034 0.3613 0.082 Uiso 1 1 calc R . .
H16B H 1.1497 0.0222 0.3048 0.082 Uiso 1 1 calc R . .
H16C H 1.0085 0.0020 0.2548 0.082 Uiso 1 1 calc R . .
C17 C 0.5571(6) 0.1773(3) 0.2512(4) 0.0419(14) Uani 1 1 d . . .
H17 H 0.6155 0.2044 0.2195 0.050 Uiso 1 1 calc R G .
C18 C 0.4646(6) 0.2131(3) 0.3039(4) 0.0477(16) Uani 1 1 d . G .
H18A H 0.4208 0.1872 0.3444 0.072 Uiso 1 1 calc R . .
H18B H 0.3961 0.2322 0.2626 0.072 Uiso 1 1 calc R . .
H18C H 0.5169 0.2431 0.3387 0.072 Uiso 1 1 calc R . .
C19 C 0.4718(6) 0.1399(3) 0.1820(5) 0.0547(18) Uani 1 1 d . G .
H19A H 0.3931 0.1243 0.2097 0.066 Uiso 1 1 calc R . .
H19B H 0.4379 0.1653 0.1312 0.066 Uiso 1 1 calc R . .
C20 C 0.7049(7) 0.1509(3) 0.0621(4) 0.0549(18) Uani 1 1 d . . .
H20 H 0.6634 0.1895 0.0756 0.066 Uiso 1 1 calc R G .
C21 C 0.7680(9) 0.1547(4) -0.0263(5) 0.075(2) Uani 1 1 d . G .
H21A H 0.8309 0.1879 -0.0242 0.113 Uiso 1 1 calc R . .
H21B H 0.6972 0.1606 -0.0753 0.113 Uiso 1 1 calc R . .
H21C H 0.8164 0.1181 -0.0362 0.113 Uiso 1 1 calc R . .
C22 C 0.6004(7) 0.1032(4) 0.0591(5) 0.067(2) Uani 1 1 d . G .
H22A H 0.5235 0.1150 0.0163 0.080 Uiso 1 1 calc R . .
H22B H 0.6391 0.0669 0.0357 0.080 Uiso 1 1 calc R . .
C23A C 0.464(2) 0.0285(8) 0.1625(15) 0.028(5) Uani 0.35(2) 1 d PDU G 3
H23A H 0.3730 0.0336 0.1314 0.034 Uiso 0.35(2) 1 calc PR G 3
H23B H 0.5078 -0.0036 0.1313 0.034 Uiso 0.35(2) 1 calc PR G 3
C24A C 0.4470(17) 0.0069(7) 0.2562(16) 0.029(5) Uani 0.35(2) 1 d PDU G 3
H24A H 0.3891 0.0357 0.2851 0.035 Uiso 0.35(2) 1 calc PR G 3
C25A C 0.381(2) -0.0538(8) 0.258(2) 0.064(7) Uani 0.35(2) 1 d PDU G 3
H25A H 0.4285 -0.0816 0.2229 0.096 Uiso 0.35(2) 1 calc PR G 3
H25B H 0.2866 -0.0510 0.2332 0.096 Uiso 0.35(2) 1 calc PR G 3
H25C H 0.3841 -0.0677 0.3203 0.096 Uiso 0.35(2) 1 calc PR G 3
O7A O 0.5782(18) 0.0023(7) 0.3124(12) 0.042(4) Uani 0.35(2) 1 d PDU G 3
H7O H 0.6151 -0.0331 0.2901 0.063 Uiso 0.35(2) 1 d PR G 3
C23B C 0.4643(12) 0.0408(6) 0.1278(10) 0.048(3) Uani 0.65(2) 1 d PDU G 4
H23C H 0.5121 0.0105 0.0956 0.058 Uiso 0.65(2) 1 calc PR G 4
H23D H 0.3833 0.0531 0.0892 0.058 Uiso 0.65(2) 1 calc PR G 4
C24B C 0.4232(11) 0.0153(5) 0.2156(11) 0.046(3) Uani 0.65(2) 1 d PDU G 4
H24B H 0.3555 0.0425 0.2383 0.056 Uiso 0.65(2) 1 calc PR G 4
C25B C 0.3573(14) -0.0455(5) 0.2022(11) 0.069(4) Uani 0.65(2) 1 d PDU G 4
H25D H 0.4196 -0.0724 0.1761 0.103 Uiso 0.65(2) 1 calc PR G 4
H25E H 0.2745 -0.0421 0.1620 0.103 Uiso 0.65(2) 1 calc PR G 4
H25F H 0.3359 -0.0610 0.2601 0.103 Uiso 0.65(2) 1 calc PR G 4
O7B O 0.5338(13) 0.0104(4) 0.2833(8) 0.057(3) Uani 0.65(2) 1 d PDU G 4
H7P H 0.5858 -0.0218 0.2672 0.086 Uiso 0.65(2) 1 d PR G 4
C26 C 0.7659(6) -0.0448(2) 0.1727(4) 0.0347(13) 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
_geom_angle_publ_flag
O3 Cu1 O4 81.48(14) . . yes
O3 Cu1 O1 99.72(14) . . ?
O4 Cu1 O1 176.30(15) . . ?
O3 Cu1 N1 165.86(16) . . ?
O4 Cu1 N1 85.44(16) . . ?
O1 Cu1 N1 93.01(15) . . yes
O3 Cu1 O6 106.87(14) . . ?
O4 Cu1 O6 93.11(14) . . ?
O1 Cu1 O6 89.89(13) . . ?
N1 Cu1 O6 79.09(15) . . ?
O3 Cu1 O5 99.22(14) . . ?
O4 Cu1 O5 95.34(13) . . ?
O1 Cu1 O5 81.03(12) . . ?
N1 Cu1 O5 76.60(14) . . ?
O6 Cu1 O5 153.49(12) . . yes
O3 Cu1 Cu2 42.01(10) . . ?
O4 Cu1 Cu2 41.98(10) . . ?
O1 Cu1 Cu2 138.03(10) . . ?
N1 Cu1 Cu2 123.90(12) . . ?
O6 Cu1 Cu2 114.17(9) . . ?
O5 Cu1 Cu2 88.39(8) . . ?
O4 Cu2 O3 81.61(14) . . yes
O4 Cu2 O9 100.96(15) . . ?
O3 Cu2 O9 177.40(15) . . ?
O4 Cu2 N2 165.59(17) . . ?
O3 Cu2 N2 85.53(17) . . ?
O9 Cu2 N2 91.96(18) . . yes
O4 Cu2 O8 96.38(15) . . ?
O3 Cu2 O8 96.60(15) . . ?
O9 Cu2 O8 83.55(15) . . ?
N2 Cu2 O8 78.6(2) . . ?
O4 Cu2 O7B 111.9(3) . . ?
O3 Cu2 O7B 88.8(2) . . ?
O9 Cu2 O7B 89.8(2) . . ?
N2 Cu2 O7B 74.2(4) . . ?
O8 Cu2 O7B 151.7(3) . . yes
O4 Cu2 O7A 97.9(5) . . ?
O3 Cu2 O7A 90.6(4) . . ?
O9 Cu2 O7A 88.6(4) . . ?
N2 Cu2 O7A 88.7(5) . . ?
O8 Cu2 O7A 164.8(5) . . ?
O7B Cu2 O7A 14.5(3) . . ?
O4 Cu2 Cu1 42.31(10) . . ?
O3 Cu2 Cu1 41.82(10) . . ?
O9 Cu2 Cu1 140.74(11) . . ?
N2 Cu2 Cu1 123.46(14) . . ?
O8 Cu2 Cu1 87.32(10) . . ?
O7B Cu2 Cu1 114.1(2) . . ?
O7A Cu2 Cu1 106.8(4) . . ?
C1 O1 Cu1 131.2(3) . . ?
C17 O3 Cu1 124.8(3) . . ?
C17 O3 Cu2 112.2(3) . . ?
Cu1 O3 Cu2 96.16(15) . . yes
C15 O4 Cu2 126.0(3) . . ?
C15 O4 Cu1 110.2(3) . . ?
Cu2 O4 Cu1 95.70(15) . . yes
C9 O5 Cu1 103.4(3) . . ?
C9 O5 H5O 108.9 . . ?
Cu1 O5 H5O 96.8 . . ?
C12 O6 Cu1 104.9(3) . . ?
C12 O6 H6O 110.0 . . ?
Cu1 O6 H6O 92.2 . . ?
C20 O8 Cu2 109.9(4) . . ?
C20 O8 H8O 109.2 . . ?
Cu2 O8 H8O 137.3 . . ?
C26 O9 Cu2 130.4(4) . . ?
H11O O11 H11P 105.9 . . ?
H12O O12 H12P 93.7 . . ?
H13O O13 H13P 101.1 . . ?
H14O O14A H14P 143.0 . . ?
H14P O14B H15O 120.2 . . ?
H14P O14B H15P 128.4 . . ?
H15O O14B H15P 107.5 . . ?
C14 N1 C8 113.2(4) . . ?
C14 N1 C11 111.1(4) . . ?
C8 N1 C11 106.2(4) . . ?
C14 N1 Cu1 106.7(3) . . ?
C8 N1 Cu1 110.5(3) . . ?
C11 N1 Cu1 109.1(3) . . ?
C23B N2 C22 103.6(8) . . ?
C23B N2 C19 110.9(7) . . ?
C22 N2 C19 112.2(6) . . ?
C23B N2 C23A 20.4(6) . . ?
C22 N2 C23A 121.6(9) . . ?
C19 N2 C23A 107.8(8) . . ?
C23B N2 Cu2 115.8(7) . . ?
C22 N2 Cu2 107.6(4) . . ?
C19 N2 Cu2 106.8(4) . . ?
C23A N2 Cu2 99.1(7) . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 119.1(4) . . ?
O1 C1 C2 115.3(4) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 119.6(5) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 C26 121.1(4) . 2_655 ?
C7 C6 C26 119.3(5) . 2_655 ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 N1 115.1(5) . . ?
C9 C8 H8A 108.5 . . ?
N1 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
O5 C9 C8 111.9(5) . . ?
O5 C9 C10 111.0(4) . . ?
C8 C9 C10 112.0(5) . . ?
O5 C9 H9 107.2 . . ?
C8 C9 H9 107.2 . . ?
C10 C9 H9 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 113.5(4) . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O6 C12 C11 111.9(4) . . ?
O6 C12 C13 110.9(5) . . ?
C11 C12 C13 111.0(5) . . ?
O6 C12 H12 107.6 . . ?
C11 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 112.1(4) . . ?
N1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O4 C15 C16 113.2(5) . . ?
O4 C15 C14 107.4(5) . . ?
C16 C15 C14 110.4(5) . . ?
O4 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C14 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 112.4(5) . . ?
O3 C17 C19 107.5(5) . . ?
C18 C17 C19 109.0(5) . . ?
O3 C17 H17 109.3 . . ?
C18 C17 H17 109.3 . . ?
C19 C17 H17 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C17 113.0(5) . . ?
N2 C19 H19A 109.0 . . ?
C17 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C17 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O8 C20 C22 106.5(5) . . ?
O8 C20 C21 109.8(6) . . ?
C22 C20 C21 111.1(6) . . ?
O8 C20 H20 109.8 . . ?
C22 C20 H20 109.8 . . ?
C21 C20 H20 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C20 115.0(5) . . ?
N2 C22 H22A 108.5 . . ?
C20 C22 H22A 108.5 . . ?
N2 C22 H22B 108.5 . . ?
C20 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24A C23A N2 120.5(13) . . ?
C24A C23A H23A 107.2 . . ?
N2 C23A H23A 107.2 . . ?
C24A C23A H23B 107.2 . . ?
N2 C23A H23B 107.2 . . ?
H23A C23A H23B 106.8 . . ?
O7A C24A C23A 112.1(13) . . ?
O7A C24A C25A 106.5(15) . . ?
C23A C24A C25A 113.5(16) . . ?
O7A C24A H24A 108.2 . . ?
C23A C24A H24A 108.2 . . ?
C25A C24A H24A 108.2 . . ?
C24A O7A Cu2 100.6(10) . . ?
Cu2 O7A H7O 99.3 . . ?
Cu2 O7A H7P 88.7 . . ?
N2 C23B C24B 109.0(9) . . ?
N2 C23B H23C 109.9 . . ?
C24B C23B H23C 109.9 . . ?
N2 C23B H23D 109.9 . . ?
C24B C23B H23D 109.9 . . ?
H23C C23B H23D 108.3 . . ?
O7B C24B C23B 112.8(9) . . ?
O7B C24B C25B 108.3(11) . . ?
C23B C24B C25B 112.0(10) . . ?
O7B C24B H24B 107.8 . . ?
C23B C24B H24B 107.8 . . ?
C25B C24B H24B 107.8 . . ?
C24B O7B Cu2 106.8(7) . . ?
Cu2 O7B H7O 90.7 . . ?
Cu2 O7B H7P 87.7 . . ?
O10 C26 O9 125.2(5) . . ?
O10 C26 C6 118.5(4) . 2_645 ?
O9 C26 C6 116.3(5) . 2_645 ?
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 O3 1.936(4) . yes
Cu1 O4 1.953(3) . yes
Cu1 O1 1.966(3) . yes
Cu1 N1 2.039(4) . yes
Cu1 O6 2.459(4) . yes
Cu1 O5 2.577(4) . yes
Cu1 Cu2 2.8863(9) . yes
Cu2 O4 1.940(4) . yes
Cu2 O3 1.943(3) . yes
Cu2 O9 1.977(3) . yes
Cu2 N2 2.054(5) . yes
Cu2 O8 2.356(4) . yes
Cu2 O7B 2.453(9) . yes
Cu2 O7A 2.458(15) . yes
O1 C1 1.271(6) . yes
O2 C1 1.254(6) . yes
O3 C17 1.427(7) . ?
O4 C15 1.415(7) . ?
O5 C9 1.446(6) . yes
O5 H5O 0.8628 . ?
O6 C12 1.421(7) . yes
O6 H6O 0.9107 . ?
O8 C20 1.440(7) . yes
O8 H8O 0.8628 . ?
O9 C26 1.269(6) . yes
O10 C26 1.252(6) . yes
O11 H11O 0.9152 . ?
O11 H11P 0.8152 . ?
O12 H12O 0.8954 . ?
O12 H12P 0.8877 . ?
O13 H13O 0.9521 . ?
O13 H13P 0.8587 . ?
O14A H14O 0.8529 . ?
O14A H14P 0.8595 . ?
O14B H14P 1.4535 . ?
O14B H15O 0.9765 . ?
O14B H15P 1.0036 . ?
N1 C14 1.483(7) . ?
N1 C8 1.492(7) . ?
N1 C11 1.496(7) . ?
N2 C23B 1.403(12) . ?
N2 C22 1.496(9) . ?
N2 C19 1.504(8) . ?
N2 C23A 1.65(2) . ?
C1 C2 1.508(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.393(7) . ?
C3 C4 1.402(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(7) . ?
C6 C26 1.508(7) 2_655 ?
C7 H7 0.9500 . ?
C8 C9 1.482(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(7) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.514(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(8) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.498(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.510(8) . ?
C17 C19 1.536(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.503(10) . ?
C20 C21 1.525(10) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A C24A 1.515(19) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A O7A 1.494(18) . yes
C24A C25A 1.532(17) . ?
C24A H24A 1.0000 . ?
C24A H7P 1.5266 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O7A H7O 0.9591 . ?
O7A H7P 0.8813 . ?
C23B C24B 1.531(15) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B O7B 1.433(14) . yes
C24B C25B 1.537(12) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O7B H7O 1.2780 . ?
O7B H7P 0.9419 . ?
C26 C6 1.508(7) 2_645 ?
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
_geom_hbond_publ_flag
O5 H5O O13 0.86 1.93 2.678(5) 144.1 4_665 yes
O6 H6O O2 0.91 1.79 2.677(5) 162.7 . yes
O7A H7O O10 0.96 1.62 2.518(16) 154.7 . yes
O7B H7P O10 0.94 1.83 2.750(12) 166.1 . yes
O8 H8O O5 0.86 2.21 2.716(5) 117.1 . yes
O11 H11O O14B 0.92 1.68 2.568(15) 162.1 . yes
O11 H11O O14A 0.92 2.35 3.129(16) 142.6 . yes
O11 H11P O7A 0.82 2.49 3.217(19) 149.1 . yes
O11 H11P O7B 0.82 2.45 3.209(15) 155.4 . yes
O12 H12O O11 0.90 2.09 2.728(10) 127.7 . yes
O12 H12P O2 0.89 2.30 2.877(6) 122.6 . yes
O13 H13O O12 0.95 1.81 2.708(6) 156.3 . yes
O13 H13P O10 0.86 2.09 2.816(6) 142.1 3_656 yes
O14A H14O O4 0.85 1.99 2.808(10) 159.8 3_656 yes
O14A H14P O11 0.86 2.27 3.129(16) 179.2 . yes
O14B H15O O6 0.98 1.89 2.765(10) 148.4 3_656 yes
O14B H15P O11 1.00 1.76 2.685(14) 151.7 3_656 yes
O14B H15P O14B 1.00 2.44 3.06(2) 119.9 3_656 yes
