#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101382.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_7101382
loop_
_publ_author_name
'J. Reedijk'
'Laurent Benisvy'
'Patrick Gamez'
'Ilpo Mutikainen'
'Manuel Quesada'
'Urho Turpeinen'
_publ_section_title
;
The self-assembly between C2-symmetric (methanol)6 or
S6-symmetric (ethanol)6 cyclohexamers and paddle-wheel dinuclear copper
units leads to unique 1D polymer chains
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b608220c
_journal_year                    2006
_chemical_formula_sum            'C66 H108 Cu2 O18'
_chemical_formula_weight         1316.60
_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                 103.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.295(3)
_cell_length_b                   12.971(3)
_cell_length_c                   22.984(5)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      3.24
_cell_volume                     3563.1(13)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω-scan
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91220
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+7.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                4778
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608220c.txt
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7101382
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 0.50382(4) 0.47426(4) 1.05479(2) 0.03672(19) Uani 1 1 d . . .
O11 O 0.4344(3) 0.3468(2) 1.01769(15) 0.0460(8) Uani 1 1 d . C .
O12 O 0.4276(3) 0.3886(2) 0.92252(14) 0.0441(8) Uani 1 1 d . . .
C11 C 0.3674(4) 0.2209(3) 0.9430(2) 0.0375(10) Uani 1 1 d . C .
C12 C 0.3441(4) 0.1921(3) 0.8826(2) 0.0427(11) Uani 1 1 d . . .
H12A H 0.3538 0.2406 0.8532 0.051 Uiso 0.25 1 calc PR A 4
C13 C 0.3064(4) 0.0917(4) 0.8653(2) 0.0492(12) Uani 1 1 d . C .
C14 C 0.2928(4) 0.0250(3) 0.9099(2) 0.0483(12) Uani 1 1 d . . .
H14A H 0.2664 -0.0426 0.8986 0.058 Uiso 1 1 calc R C .
C15 C 0.3152(4) 0.0504(3) 0.9705(2) 0.0424(11) Uani 1 1 d . C .
C16 C 0.3519(4) 0.1505(3) 0.9862(2) 0.0418(11) Uani 1 1 d . . .
H16A H 0.3664 0.1711 1.0270 0.050 Uiso 0.75 1 calc PR B 1
O17 O 0.3518(4) 0.2577(4) 0.8386(2) 0.0582(13) Uani 0.75 1 d P C 2
H17A H 0.3772 0.3144 0.8535 0.087 Uiso 0.75 1 calc PR C 2
C18 C 0.4122(4) 0.3262(3) 0.9621(2) 0.0374(10) Uani 1 1 d . . .
C19 C 0.2818(5) 0.0576(4) 0.7988(3) 0.0605(14) Uani 1 1 d . . .
C110 C 0.1785(8) 0.1064(9) 0.7637(4) 0.136(4) Uani 1 1 d U C .
H11A H 0.1873 0.1815 0.7652 0.204 Uiso 1 1 calc R . .
H11B H 0.1152 0.0870 0.7806 0.204 Uiso 1 1 calc R . .
H11C H 0.1645 0.0831 0.7220 0.204 Uiso 1 1 calc R . .
C111 C 0.3798(8) 0.0734(9) 0.7738(4) 0.128(3) Uani 1 1 d U C .
H11D H 0.3993 0.1468 0.7758 0.191 Uiso 1 1 calc R . .
H11E H 0.3625 0.0506 0.7320 0.191 Uiso 1 1 calc R . .
H11F H 0.4429 0.0335 0.7969 0.191 Uiso 1 1 calc R . .
C112 C 0.2578(10) -0.0610(7) 0.7933(4) 0.145(4) Uani 1 1 d U C .
H11G H 0.2431 -0.0814 0.7511 0.218 Uiso 1 1 calc R . .
H11H H 0.1924 -0.0771 0.8092 0.218 Uiso 1 1 calc R . .
H11I H 0.3230 -0.0988 0.8161 0.218 Uiso 1 1 calc R . .
C113 C 0.2987(4) -0.0307(3) 1.0170(3) 0.0521(13) Uani 1 1 d . . .
C114 C 0.1778(6) -0.0397(6) 1.0167(4) 0.097(3) Uani 1 1 d . C .
H11J H 0.1502 0.0269 1.0274 0.146 Uiso 1 1 calc R . .
H11K H 0.1681 -0.0919 1.0459 0.146 Uiso 1 1 calc R . .
H11L H 0.1356 -0.0600 0.9767 0.146 Uiso 1 1 calc R . .
C115 C 0.3691(7) -0.0071(6) 1.0782(3) 0.106(3) Uani 1 1 d U C .
H11M H 0.3488 0.0608 1.0910 0.158 Uiso 1 1 calc R . .
H11N H 0.4483 -0.0072 1.0771 0.158 Uiso 1 1 calc R . .
H11O H 0.3562 -0.0596 1.1065 0.158 Uiso 1 1 calc R . .
C116 C 0.3376(8) -0.1379(5) 1.0005(4) 0.112(3) Uani 1 1 d . C .
H11P H 0.3274 -0.1885 1.0304 0.169 Uiso 1 1 calc R . .
H11Q H 0.4169 -0.1347 0.9997 0.169 Uiso 1 1 calc R . .
H11R H 0.2933 -0.1583 0.9610 0.169 Uiso 1 1 calc R . .
O21 O 0.6527(3) 0.4204(2) 1.05171(16) 0.0480(8) Uani 1 1 d . . .
O22 O 0.6444(3) 0.4606(2) 0.95663(15) 0.0464(8) Uani 1 1 d . . .
C21 C 0.8070(4) 0.3766(3) 1.0113(2) 0.0449(11) Uani 1 1 d . . .
C22 C 0.8701(4) 0.3391(4) 1.0665(2) 0.0499(12) Uani 1 1 d . . .
C23 C 0.9788(4) 0.2984(4) 1.0717(3) 0.0578(14) Uani 1 1 d . . .
C24 C 1.0156(4) 0.2927(4) 1.0202(3) 0.0559(14) Uani 1 1 d . . .
H24A H 1.0879 0.2645 1.0227 0.067 Uiso 1 1 calc R . .
C25 C 0.9542(4) 0.3255(4) 0.9635(3) 0.0517(13) Uani 1 1 d . . .
C26 C 0.8498(4) 0.3686(3) 0.9605(2) 0.0463(12) Uani 1 1 d . . .
H26A H 0.8068 0.3932 0.9232 0.056 Uiso 1 1 calc R . .
O27 O 0.8315(4) 0.3416(4) 1.1169(2) 0.0843(13) Uani 1 1 d . . .
H27A H 0.7612 0.3394 1.1078 0.126 Uiso 1 1 calc R . .
C28 C 0.6942(4) 0.4223(3) 1.0059(2) 0.0429(11) Uani 1 1 d . . .
C29 C 1.0512(5) 0.2610(5) 1.1317(3) 0.0728(18) Uani 1 1 d . . .
C210 C 1.0019(7) 0.1687(7) 1.1535(4) 0.124(3) Uani 1 1 d . . .
H21A H 0.9257 0.1844 1.1569 0.186 Uiso 1 1 calc R . .
H21B H 1.0476 0.1489 1.1929 0.186 Uiso 1 1 calc R . .
H21C H 0.9999 0.1118 1.1253 0.186 Uiso 1 1 calc R . .
C211 C 1.1707(7) 0.2380(11) 1.1271(4) 0.163(5) Uani 1 1 d . . .
H21D H 1.1699 0.1812 1.0988 0.244 Uiso 1 1 calc R . .
H21E H 1.2160 0.2183 1.1665 0.244 Uiso 1 1 calc R . .
H21F H 1.2028 0.2995 1.1129 0.244 Uiso 1 1 calc R . .
C212 C 1.0716(9) 0.3504(8) 1.1774(4) 0.145(4) Uani 1 1 d . . .
H21G H 0.9998 0.3737 1.1843 0.217 Uiso 1 1 calc R . .
H21H H 1.1080 0.4076 1.1616 0.217 Uiso 1 1 calc R . .
H21I H 1.1198 0.3265 1.2152 0.217 Uiso 1 1 calc R . .
C213 C 1.0029(5) 0.3108(4) 0.9086(3) 0.0610(15) Uani 1 1 d . . .
C214 C 1.0342(6) 0.1970(5) 0.9023(3) 0.0831(19) Uani 1 1 d . . .
H21J H 0.9664 0.1546 0.8946 0.125 Uiso 1 1 calc R . .
H21K H 1.0855 0.1740 0.9394 0.125 Uiso 1 1 calc R . .
H21L H 1.0708 0.1899 0.8690 0.125 Uiso 1 1 calc R . .
C215 C 1.1137(6) 0.3738(6) 0.9180(4) 0.102(3) Uani 1 1 d U . .
H21M H 1.0983 0.4467 0.9240 0.153 Uiso 1 1 calc R . .
H21N H 1.1448 0.3667 0.8827 0.153 Uiso 1 1 calc R . .
H21O H 1.1677 0.3476 0.9533 0.153 Uiso 1 1 calc R . .
C216 C 0.9236(7) 0.3409(8) 0.8502(4) 0.119(3) Uani 1 1 d U . .
H21P H 0.9017 0.4132 0.8521 0.179 Uiso 1 1 calc R . .
H21Q H 0.8568 0.2971 0.8434 0.179 Uiso 1 1 calc R . .
H21R H 0.9609 0.3317 0.8173 0.179 Uiso 1 1 calc R . .
O1 O 0.5140(3) 0.4208(3) 1.14467(16) 0.0586(9) Uani 1 1 d G . .
H1 H 0.5651 0.4428 1.1724 0.088 Uiso 1 1 d G . .
C1 C 0.5220(11) 0.3124(7) 1.1589(4) 0.146(4) Uani 1 1 d U . .
H1A H 0.5273 0.3031 1.2018 0.219 Uiso 1 1 calc R . .
H1B H 0.5888 0.2836 1.1487 0.219 Uiso 1 1 calc R . .
H1C H 0.4553 0.2768 1.1360 0.219 Uiso 1 1 calc R . .
O2 O 0.6690(7) 0.5092(7) 1.2216(3) 0.166(3) Uani 1 1 d U . .
H2 H 0.6746 0.5003 1.2584 0.250 Uiso 1 1 d . . .
C2 C 0.7761(9) 0.5284(10) 1.2143(5) 0.154(4) Uani 1 1 d . . .
H2A H 0.8267 0.4737 1.2338 0.230 Uiso 1 1 calc R . .
H2B H 0.8023 0.5950 1.2324 0.230 Uiso 1 1 calc R . .
H2C H 0.7748 0.5301 1.1715 0.230 Uiso 1 1 calc R . .
O3 O 0.6497(7) 0.5761(9) 1.3255(3) 0.161(3) Uani 1 1 d U . .
H3 H 0.6026 0.5310 1.3285 0.242 Uiso 1 1 d . . .
C3 C 0.6102(11) 0.6717(12) 1.3260(6) 0.182(6) Uani 1 1 d U . .
H3A H 0.6588 0.7196 1.3108 0.273 Uiso 1 1 calc R . .
H3B H 0.6086 0.6908 1.3670 0.273 Uiso 1 1 calc R . .
H3C H 0.5343 0.6750 1.3005 0.273 Uiso 1 1 calc R . .
O17A O 0.3558(11) 0.1807(8) 1.0433(6) 0.049(3) Uani 0.25 1 d P C 3
H17B H 0.3652 0.2448 1.0462 0.074 Uiso 0.25 1 calc PR C 3
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'
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
O11 Cu1 O22 90.53(14) . 3_667
O11 Cu1 O21 89.93(14) . .
O22 Cu1 O21 169.36(14) 3_667 .
O11 Cu1 O12 169.77(13) . 3_667
O22 Cu1 O12 88.47(14) 3_667 3_667
O21 Cu1 O12 89.20(14) . 3_667
O11 Cu1 O1 93.85(14) . .
O22 Cu1 O1 96.28(15) 3_667 .
O21 Cu1 O1 94.30(15) . .
O12 Cu1 O1 96.38(14) 3_667 .
O11 Cu1 Cu1 83.19(10) . 3_667
O22 Cu1 Cu1 86.47(11) 3_667 3_667
O21 Cu1 Cu1 83.03(11) . 3_667
O12 Cu1 Cu1 86.58(10) 3_667 3_667
O1 Cu1 Cu1 175.99(11) . 3_667
C18 O11 Cu1 125.7(3) . .
C18 O12 Cu1 120.7(3) . 3_667
C12 C11 C16 120.1(4) . .
C12 C11 C18 120.5(4) . .
C16 C11 C18 119.4(4) . .
O17 C12 C11 122.9(4) . .
O17 C12 C13 116.7(5) . .
C11 C12 C13 120.3(4) . .
O17 C12 H12A 3.8 . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C14 C13 C12 117.3(5) . .
C14 C13 C19 121.5(4) . .
C12 C13 C19 121.2(5) . .
C13 C14 C15 124.2(4) . .
C13 C14 H14A 117.9 . .
C15 C14 H14A 117.9 . .
C14 C15 C16 117.1(4) . .
C14 C15 C113 120.1(4) . .
C16 C15 C113 122.8(5) . .
O17A C16 C15 117.0(6) . .
O17A C16 C11 121.3(6) . .
C15 C16 C11 121.0(5) . .
O17A C16 H16A 8.6 . .
C15 C16 H16A 119.5 . .
C11 C16 H16A 119.5 . .
C12 O17 H17A 109.5 . .
O12 C18 O11 123.7(4) . .
O12 C18 C11 118.7(4) . .
O11 C18 C11 117.6(4) . .
C111 C19 C110 113.9(8) . .
C111 C19 C13 110.9(5) . .
C110 C19 C13 111.1(5) . .
C111 C19 C112 105.2(7) . .
C110 C19 C112 104.8(7) . .
C13 C19 C112 110.5(5) . .
C19 C110 H11A 109.5 . .
C19 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C19 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C19 C111 H11D 109.5 . .
C19 C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C19 C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
C19 C112 H11G 109.5 . .
C19 C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C19 C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C114 C113 C115 112.1(6) . .
C114 C113 C15 110.1(5) . .
C115 C113 C15 111.7(4) . .
C114 C113 C116 107.1(6) . .
C115 C113 C116 105.6(6) . .
C15 C113 C116 110.1(5) . .
C113 C114 H11J 109.5 . .
C113 C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C113 C114 H11L 109.5 . .
H11J C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
C113 C115 H11M 109.5 . .
C113 C115 H11N 109.5 . .
H11M C115 H11N 109.5 . .
C113 C115 H11O 109.5 . .
H11M C115 H11O 109.5 . .
H11N C115 H11O 109.5 . .
C113 C116 H11P 109.5 . .
C113 C116 H11Q 109.5 . .
H11P C116 H11Q 109.5 . .
C113 C116 H11R 109.5 . .
H11P C116 H11R 109.5 . .
H11Q C116 H11R 109.5 . .
C28 O21 Cu1 125.3(3) . .
C28 O22 Cu1 122.0(3) . 3_667
C26 C21 C22 119.6(4) . .
C26 C21 C28 119.3(4) . .
C22 C21 C28 121.1(5) . .
O27 C22 C21 122.3(5) . .
O27 C22 C23 116.9(5) . .
C21 C22 C23 120.8(5) . .
C24 C23 C22 116.5(5) . .
C24 C23 C29 121.4(5) . .
C22 C23 C29 122.0(5) . .
C23 C24 C25 124.8(5) . .
C23 C24 H24A 117.6 . .
C25 C24 H24A 117.6 . .
C26 C25 C24 117.1(5) . .
C26 C25 C213 123.1(5) . .
C24 C25 C213 119.8(5) . .
C21 C26 C25 121.1(5) . .
C21 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C22 O27 H27A 109.5 . .
O22 C28 O21 123.2(4) . .
O22 C28 C21 118.7(5) . .
O21 C28 C21 118.1(4) . .
C210 C29 C211 110.0(7) . .
C210 C29 C23 111.3(6) . .
C211 C29 C23 111.3(6) . .
C210 C29 C212 113.0(8) . .
C211 C29 C212 100.9(8) . .
C23 C29 C212 109.9(5) . .
C29 C210 H21A 109.5 . .
C29 C210 H21B 109.5 . .
H21A C210 H21B 109.5 . .
C29 C210 H21C 109.5 . .
H21A C210 H21C 109.5 . .
H21B C210 H21C 109.5 . .
C29 C211 H21D 109.5 . .
C29 C211 H21E 109.5 . .
H21D C211 H21E 109.5 . .
C29 C211 H21F 109.5 . .
H21D C211 H21F 109.5 . .
H21E C211 H21F 109.5 . .
C29 C212 H21G 109.5 . .
C29 C212 H21H 109.5 . .
H21G C212 H21H 109.5 . .
C29 C212 H21I 109.5 . .
H21G C212 H21I 109.5 . .
H21H C212 H21I 109.5 . .
C216 C213 C25 113.8(5) . .
C216 C213 C214 106.7(6) . .
C25 C213 C214 110.5(5) . .
C216 C213 C215 110.4(6) . .
C25 C213 C215 108.6(6) . .
C214 C213 C215 106.6(5) . .
C213 C214 H21J 109.5 . .
C213 C214 H21K 109.5 . .
H21J C214 H21K 109.5 . .
C213 C214 H21L 109.5 . .
H21J C214 H21L 109.5 . .
H21K C214 H21L 109.5 . .
C213 C215 H21M 109.5 . .
C213 C215 H21N 109.5 . .
H21M C215 H21N 109.5 . .
C213 C215 H21O 109.5 . .
H21M C215 H21O 109.5 . .
H21N C215 H21O 109.5 . .
C213 C216 H21P 109.5 . .
C213 C216 H21Q 109.5 . .
H21P C216 H21Q 109.5 . .
C213 C216 H21R 109.5 . .
H21P C216 H21R 109.5 . .
H21Q C216 H21R 109.5 . .
C1 O1 Cu1 121.1(5) . .
C1 O1 H1 99.2 . .
Cu1 O1 H1 119.1 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 O2 H2 106.9 . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 O3 H3 112.9 . .
O3 C3 H3A 109.5 . .
O3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C16 O17A H17B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.961(3) .
Cu1 O22 1.970(3) 3_667
Cu1 O21 1.976(3) .
Cu1 O12 1.986(3) 3_667
Cu1 O1 2.155(4) .
Cu1 Cu1 2.5858(12) 3_667
O11 C18 1.272(5) .
O12 C18 1.264(5) .
O12 Cu1 1.986(3) 3_667
C11 C12 1.400(7) .
C11 C16 1.395(6) .
C11 C18 1.499(6) .
C12 O17 1.342(6) .
C12 C13 1.408(6) .
C12 H12A 0.9500 .
C13 C14 1.383(7) .
C13 C19 1.550(8) .
C14 C15 1.394(7) .
C14 H14A 0.9500 .
C15 C16 1.393(6) .
C15 C113 1.547(7) .
C16 O17A 1.360(14) .
C16 H16A 0.9500 .
O17 H17A 0.8400 .
C19 C111 1.466(10) .
C19 C110 1.478(10) .
C19 C112 1.566(10) .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 C114 1.490(8) .
C113 C115 1.500(9) .
C113 C116 1.546(8) .
C114 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C115 H11M 0.9800 .
C115 H11N 0.9800 .
C115 H11O 0.9800 .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C116 H11R 0.9800 .
O21 C28 1.272(6) .
O22 C28 1.257(6) .
O22 Cu1 1.970(3) 3_667
C21 C26 1.392(7) .
C21 C22 1.409(7) .
C21 C28 1.487(6) .
C22 O27 1.350(7) .
C22 C23 1.416(7) .
C23 C24 1.365(8) .
C23 C29 1.535(8) .
C24 C25 1.410(8) .
C24 H24A 0.9500 .
C25 C26 1.388(7) .
C25 C213 1.530(8) .
C26 H26A 0.9500 .
O27 H27A 0.8400 .
C29 C210 1.481(10) .
C29 C211 1.528(10) .
C29 C212 1.544(11) .
C210 H21A 0.9800 .
C210 H21B 0.9800 .
C210 H21C 0.9800 .
C211 H21D 0.9800 .
C211 H21E 0.9800 .
C211 H21F 0.9800 .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C212 H21I 0.9800 .
C213 C216 1.513(10) .
C213 C214 1.542(9) .
C213 C215 1.560(9) .
C214 H21J 0.9800 .
C214 H21K 0.9800 .
C214 H21L 0.9800 .
C215 H21M 0.9800 .
C215 H21N 0.9800 .
C215 H21O 0.9800 .
C216 H21P 0.9800 .
C216 H21Q 0.9800 .
C216 H21R 0.9800 .
O1 C1 1.442(9) .
O1 H1 0.8333 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.388(12) .
O2 H2 0.8399 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.333(14) .
O3 H3 0.8364 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O17A H17B 0.8400 .
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
O1 H1 O2 0.83 1.73 2.548(8) 169.1 .
O2 H2 O3 0.84 1.91 2.603(12) 138.6 .
O3 H3 O1 0.84 2.21 3.037(9) 168.6 2_657
