# Electronic Supplementary Material (ESI) for Catalysis Science & Technology
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_audit_creation_method           'WinGX routine CIF_UPDATE'
_chemical_name_systematic        
;
Tetrakis(\m-2-methylbenzoato)bis[(2-methylbenzoic acid)copper(II)]
;

_chemical_formula_moiety         'C48 H44 Cu2 O12'
_chemical_formula_sum            'C48 H44 Cu2 O12'
_chemical_formula_iupac          '[Cu2 (C8 H7 O2)4 (C8 H8 O2)2]'
_chemical_formula_weight         939.96
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz

'x, y, z'
'-x, -y, -z'


_cell_length_a                   10.530(3)

_cell_length_b                   10.579(3)

_cell_length_c                   10.773(4)

_cell_angle_alpha                109.248(2)

_cell_angle_beta                 93.156(2)

_cell_angle_gamma                106.287(2)

_cell_volume                     1073.0(6)

_cell_formula_units_Z            1

_cell_measurement_reflns_used    8974

_cell_measurement_theta_min      2.63

_cell_measurement_theta_max      28.3

_cell_measurement_temperature    100(2)

_exptl_crystal_description       Needle

_exptl_crystal_colour            Blue

_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.08

_exptl_crystal_size_min          0.06

_exptl_crystal_density_diffrn    1.455

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             486

_exptl_absorpt_coefficient_mu    1.056

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
(SADABS; Bruker, 2004b)
;


_exptl_absorpt_correction_T_min  0.7782

_exptl_absorpt_correction_T_max  0.9394

_exptl_special_details           
;
The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD
diffractometer using an exposure time of 30 s/frame. The 1757 frames were
collected with a frame width of 0.5\% covering up to \q = 28\% with 99.3%
completeness accomplished.
;


_diffrn_ambient_temperature      100(2)

_diffrn_radiation_type           MoK\a

_diffrn_radiation_wavelength     0.71069

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  
;
Bruker X8 APEXII 4K KappaCCD
;


_diffrn_measurement_method       '\w and \f'

_diffrn_reflns_number            17497

_diffrn_reflns_av_R_equivalents  0.0255

_diffrn_reflns_theta_min         2.15

_diffrn_reflns_theta_max         28

_diffrn_reflns_theta_full        28

_diffrn_measured_fraction_theta_max 0.993

_diffrn_measured_fraction_theta_full 0.993

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       14

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_reflns_number_total             5138

_reflns_number_gt                4668

_reflns_threshold_expression     I>2\s(I)

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_R_factor_gt           0.0258

_refine_ls_wR_factor_ref         0.0653

_refine_ls_goodness_of_fit_ref   1.048

_refine_ls_restrained_S_all      1.048

_refine_ls_number_reflns         5138

_refine_ls_number_parameters     284

_refine_ls_number_restraints     0

_refine_ls_hydrogen_treatment    constr

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.024P)^2^+0.7431P] where P=(Fo^2^+2Fc^2^)/3'

_refine_ls_shift/su_max          0.001

_refine_diff_density_max         0.41

_refine_diff_density_min         -0.326

_refine_ls_extinction_method     none
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'


_computing_data_collection       'APEX2 (Bruker, 2005)'

_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'

_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'

_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'

_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'

_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'

_computing_publication_material  'WinGX (Farrugia, 1999)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group

Cu Cu1 0.444832(17) 0.389154(17) 0.395103(17) 0.01027(6) Uani d . 1 . .
O O32 0.51055(11) 0.07974(12) 0.26534(12) 0.0217(2) Uani d . 1 . .
H H32 0.5525 0.1594 0.3175 0.033 Uiso calc R 1 . .
O O31 0.36065(11) 0.18596(11) 0.23619(10) 0.0154(2) Uani d . 1 . .
O O21 0.47477(11) 0.50089(11) 0.70973(10) 0.0175(2) Uani d . 1 . .
O O22 0.38457(10) 0.65099(11) 0.57571(11) 0.0168(2) Uani d . 1 . .
O O11 0.38005(11) 0.30802(11) 0.52758(10) 0.0157(2) Uani d . 1 . .
O O12 0.29312(10) 0.46128(11) 0.39073(10) 0.0150(2) Uani d . 1 . .
C C16 0.36586(15) 0.36861(16) 0.87485(15) 0.0161(3) Uani d . 1 . .
H H16 0.3999 0.4666 0.9049 0.019 Uiso calc R 1 . .
C C31 0.31192(15) -0.05882(15) 0.11267(14) 0.0142(3) Uani d . 1 . .
C C11 0.35899(14) 0.29021(15) 0.74017(14) 0.0126(3) Uani d . 1 . .
C C36 0.37677(17) -0.14773(16) 0.03537(16) 0.0189(3) Uani d . 1 . .
H H36 0.4698 -0.1226 0.0517 0.023 Uiso calc R 1 . .
C C25 0.00903(16) 0.72093(17) 0.56202(18) 0.0235(3) Uani d . 1 . .
H H25 -0.0326 0.7479 0.6358 0.028 Uiso calc R 1 . .
C C321 0.09555(16) -0.00753(18) 0.17572(17) 0.0229(3) Uani d . 1 . .
H H32A 0.0954 0.0674 0.1443 0.034 Uiso calc R 1 . .
H H32B 0.138 0.0318 0.2672 0.034 Uiso calc R 1 . .
H H32C 0.0049 -0.065 0.1684 0.034 Uiso calc R 1 . .
C C1 0.40786(14) 0.37152(15) 0.65233(14) 0.0127(3) Uani d . 1 . .
C C12 0.30930(15) 0.14154(15) 0.69355(15) 0.0143(3) Uani d . 1 . .
C C15 0.32315(16) 0.30349(17) 0.96407(16) 0.0183(3) Uani d . 1 . .
H H15 0.3285 0.3569 1.0533 0.022 Uiso calc R 1 . .
C C2 0.29274(14) 0.57566(15) 0.47500(14) 0.0119(3) Uani d . 1 . .
C C13 0.26600(15) 0.07881(16) 0.78583(16) 0.0166(3) Uani d . 1 . .
H H13 0.2318 -0.0191 0.7571 0.02 Uiso calc R 1 . .
C C32 0.17142(16) -0.09665(16) 0.09292(15) 0.0168(3) Uani d . 1 . .
C C21 0.17807(14) 0.62904(14) 0.45946(15) 0.0131(3) Uani d . 1 . .
C C33 0.10027(17) -0.22517(17) -0.00704(16) 0.0229(3) Uani d . 1 . .
H H33 0.0071 -0.2536 -0.0213 0.027 Uiso calc R 1 . .
C C22 0.13237(16) 0.63473(16) 0.33772(16) 0.0182(3) Uani d . 1 . .
C C121 0.30291(18) 0.04573(16) 0.55228(16) 0.0211(3) Uani d . 1 . .
H H12A 0.278 -0.0505 0.5475 0.032 Uiso calc R 1 . .
H H12B 0.3892 0.0707 0.5256 0.032 Uiso calc R 1 . .
H H12C 0.2375 0.0561 0.4939 0.032 Uiso calc R 1 . .
C C26 0.11778(16) 0.67358(16) 0.57076(16) 0.0175(3) Uani d . 1 . .
H H26 0.151 0.6714 0.6516 0.021 Uiso calc R 1 . .
C C34 0.16490(19) -0.31154(17) -0.08566(16) 0.0254(4) Uani d . 1 . .
H H34 0.1149 -0.396 -0.1525 0.03 Uiso calc R 1 . .
C C3 0.39545(15) 0.08020(15) 0.21105(14) 0.0137(3) Uani d . 1 . .
C C35 0.30350(19) -0.27297(17) -0.06539(16) 0.0238(4) Uani d . 1 . .
H H35 0.3469 -0.3305 -0.1189 0.029 Uiso calc R 1 . .
C C14 0.27235(15) 0.15762(17) 0.91873(16) 0.0177(3) Uani d . 1 . .
H H14 0.2425 0.1125 0.9775 0.021 Uiso calc R 1 . .
C C24 -0.03711(16) 0.72774(17) 0.44262(19) 0.0261(4) Uani d . 1 . .
H H24 -0.11 0.7598 0.436 0.031 Uiso calc R 1 . .
C C221 0.1966(2) 0.5912(2) 0.21626(17) 0.0314(4) Uani d . 1 . .
H H22A 0.2917 0.6378 0.2388 0.047 Uiso calc R 1 . .
H H22B 0.1603 0.6173 0.1481 0.047 Uiso calc R 1 . .
H H22C 0.1789 0.4909 0.1842 0.047 Uiso calc R 1 . .
C C23 0.02467(17) 0.68697(17) 0.33293(18) 0.0250(4) Uani d . 1 . .
H H23 -0.0062 0.6945 0.2539 0.03 Uiso calc R 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23

Cu1 0.01089(9) 0.00896(9) 0.01017(9) 0.00293(6) 0.00121(6) 0.00270(6)
O32 0.0162(5) 0.0158(5) 0.0258(6) 0.0068(4) -0.0053(5) -0.0019(5)
O31 0.0165(5) 0.0124(5) 0.0150(5) 0.0054(4) -0.0001(4) 0.0019(4)
O21 0.0211(6) 0.0135(5) 0.0143(5) 0.0004(4) 0.0038(4) 0.0047(4)
O22 0.0126(5) 0.0159(5) 0.0178(5) 0.0056(4) -0.0018(4) 0.0006(4)
O11 0.0205(5) 0.0135(5) 0.0122(5) 0.0031(4) 0.0019(4) 0.0053(4)
O12 0.0145(5) 0.0132(5) 0.0157(5) 0.0058(4) -0.0003(4) 0.0025(4)
C16 0.0170(7) 0.0144(7) 0.0160(7) 0.0042(6) 0.0020(6) 0.0052(6)
C31 0.0177(7) 0.0117(6) 0.0126(7) 0.0041(6) 0.0018(6) 0.0043(5)
C11 0.0099(6) 0.0153(7) 0.0139(7) 0.0045(5) 0.0023(5) 0.0066(6)
C36 0.0235(8) 0.0156(7) 0.0187(8) 0.0083(6) 0.0057(6) 0.0057(6)
C25 0.0163(8) 0.0180(8) 0.0319(9) 0.0058(6) 0.0088(7) 0.0026(7)
C321 0.0146(7) 0.0262(8) 0.0265(9) 0.0060(6) 0.0035(6) 0.0082(7)
C1 0.0115(7) 0.0141(7) 0.0142(7) 0.0061(5) 0.0027(5) 0.0055(5)
C12 0.0121(7) 0.0154(7) 0.0158(7) 0.0048(6) 0.0011(5) 0.0057(6)
C15 0.0197(8) 0.0227(8) 0.0139(7) 0.0081(6) 0.0042(6) 0.0067(6)
C2 0.0121(7) 0.0116(6) 0.0131(7) 0.0026(5) 0.0035(5) 0.0066(5)
C13 0.0134(7) 0.0149(7) 0.0216(8) 0.0028(6) 0.0021(6) 0.0083(6)
C32 0.0190(7) 0.0156(7) 0.0152(7) 0.0028(6) 0.0008(6) 0.0073(6)
C21 0.0109(6) 0.0093(6) 0.0169(7) 0.0015(5) 0.0013(5) 0.0038(5)
C33 0.0232(8) 0.0182(8) 0.0211(8) -0.0025(6) -0.0041(7) 0.0082(6)
C22 0.0196(8) 0.0158(7) 0.0181(8) 0.0072(6) -0.0005(6) 0.0038(6)
C121 0.0297(9) 0.0130(7) 0.0189(8) 0.0054(6) 0.0039(7) 0.0048(6)
C26 0.0165(7) 0.0151(7) 0.0191(7) 0.0040(6) 0.0038(6) 0.0044(6)
C34 0.0394(10) 0.0137(7) 0.0149(8) -0.0004(7) -0.0029(7) 0.0034(6)
C3 0.0138(7) 0.0146(7) 0.0120(7) 0.0041(6) 0.0036(5) 0.0043(5)
C35 0.0401(10) 0.0146(7) 0.0167(8) 0.0110(7) 0.0069(7) 0.0034(6)
C14 0.0147(7) 0.0242(8) 0.0194(8) 0.0063(6) 0.0046(6) 0.0141(6)
C24 0.0141(7) 0.0183(8) 0.0399(10) 0.0076(6) -0.0033(7) 0.0022(7)
C221 0.0442(11) 0.0427(11) 0.0175(8) 0.0258(9) 0.0062(8) 0.0134(8)
C23 0.0246(9) 0.0205(8) 0.0264(9) 0.0094(7) -0.0085(7) 0.0041(7)


_geom_special_details            
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag

Cu1 O21 2_666 1.9402(12) y
Cu1 O11 . 1.9559(12) y
Cu1 O12 . 1.9585(13) y
Cu1 O22 2_666 1.9900(13) y
Cu1 O31 . 2.1622(13) y
Cu1 Cu1 2_666 2.5780(9) y
O32 C3 . 1.3184(19) ?
O32 H32 . 0.82 ?
O31 C3 . 1.2250(18) ?
O21 C1 . 1.2670(18) ?
O21 Cu1 2_666 1.9402(12) ?
O22 C2 . 1.2764(18) ?
O22 Cu1 2_666 1.9900(13) ?
O11 C1 . 1.2626(18) ?
O12 C2 . 1.2518(18) ?
C16 C15 . 1.382(2) ?
C16 C11 . 1.400(2) ?
C16 H16 . 0.93 ?
C31 C36 . 1.397(2) ?
C31 C32 . 1.404(2) ?
C31 C3 . 1.485(2) y
C11 C12 . 1.410(2) ?
C11 C1 . 1.497(2) y
C36 C35 . 1.384(2) ?
C36 H36 . 0.93 ?
C25 C24 . 1.381(3) ?
C25 C26 . 1.383(2) ?
C25 H25 . 0.93 ?
C321 C32 . 1.506(2) ?
C321 H32A . 0.96 ?
C321 H32B . 0.96 ?
C321 H32C . 0.96 ?
C12 C13 . 1.397(2) ?
C12 C121 . 1.510(2) ?
C15 C14 . 1.385(2) ?
C15 H15 . 0.93 ?
C2 C21 . 1.492(2) y
C13 C14 . 1.386(2) ?
C13 H13 . 0.93 ?
C32 C33 . 1.394(2) ?
C21 C26 . 1.394(2) ?
C21 C22 . 1.398(2) ?
C33 C34 . 1.385(3) ?
C33 H33 . 0.93 ?
C22 C23 . 1.399(2) ?
C22 C221 . 1.502(2) ?
C121 H12A . 0.96 ?
C121 H12B . 0.96 ?
C121 H12C . 0.96 ?
C26 H26 . 0.93 ?
C34 C35 . 1.384(3) ?
C34 H34 . 0.93 ?
C35 H35 . 0.93 ?
C14 H14 . 0.93 ?
C24 C23 . 1.383(3) ?
C24 H24 . 0.93 ?
C221 H22A . 0.96 ?
C221 H22B . 0.96 ?
C221 H22C . 0.96 ?
C23 H23 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

O21 Cu1 O11 2_666 . 170.01(4) ?
O21 Cu1 O12 2_666 . 87.99(5) ?
O11 Cu1 O12 . . 91.79(5) ?
O21 Cu1 O22 2_666 2_666 89.93(5) ?
O11 Cu1 O22 . 2_666 88.55(5) ?
O12 Cu1 O22 . 2_666 169.88(4) ?
O21 Cu1 O31 2_666 . 98.74(6) ?
O11 Cu1 O31 . . 91.16(6) ?
O12 Cu1 O31 . . 99.14(5) ?
O22 Cu1 O31 2_666 . 90.97(5) ?
O21 Cu1 Cu1 2_666 2_666 87.75(5) ?
O11 Cu1 Cu1 . 2_666 82.27(5) ?
O12 Cu1 Cu1 . 2_666 86.61(4) ?
O22 Cu1 Cu1 2_666 2_666 83.41(4) ?
O31 Cu1 Cu1 . 2_666 171.44(3) ?
C3 O32 H32 . . 109.5 ?
C3 O31 Cu1 . . 129.50(10) ?
C1 O21 Cu1 . 2_666 119.83(10) ?
C2 O22 Cu1 . 2_666 123.41(10) ?
C1 O11 Cu1 . . 125.45(10) ?
C2 O12 Cu1 . . 122.02(10) ?
C15 C16 C11 . . 121.39(14) ?
C15 C16 H16 . . 119.3 ?
C11 C16 H16 . . 119.3 ?
C36 C31 C32 . . 120.86(14) ?
C36 C31 C3 . . 118.27(14) ?
C32 C31 C3 . . 120.78(13) ?
C16 C11 C12 . . 119.90(13) ?
C16 C11 C1 . . 116.94(13) ?
C12 C11 C1 . . 123.16(13) ?
C35 C36 C31 . . 120.42(16) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
C24 C25 C26 . . 119.35(16) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
C32 C321 H32A . . 109.5 ?
C32 C321 H32B . . 109.5 ?
H32A C321 H32B . . 109.5 ?
C32 C321 H32C . . 109.5 ?
H32A C321 H32C . . 109.5 ?
H32B C321 H32C . . 109.5 ?
O11 C1 O21 . . 124.51(13) ?
O11 C1 C11 . . 118.61(13) ?
O21 C1 C11 . . 116.88(13) ?
C13 C12 C11 . . 117.39(14) ?
C13 C12 C121 . . 117.89(14) ?
C11 C12 C121 . . 124.70(13) ?
C16 C15 C14 . . 119.09(15) ?
C16 C15 H15 . . 120.5 ?
C14 C15 H15 . . 120.5 ?
O12 C2 O22 . . 124.23(14) ?
O12 C2 C21 . . 118.96(13) ?
O22 C2 C21 . . 116.81(13) ?
C14 C13 C12 . . 122.17(14) ?
C14 C13 H13 . . 118.9 ?
C12 C13 H13 . . 118.9 ?
C33 C32 C31 . . 117.35(15) ?
C33 C32 C321 . . 119.26(15) ?
C31 C32 C321 . . 123.37(14) ?
C26 C21 C22 . . 120.83(14) ?
C26 C21 C2 . . 117.76(13) ?
C22 C21 C2 . . 121.41(13) ?
C34 C33 C32 . . 121.67(16) ?
C34 C33 H33 . . 119.2 ?
C32 C33 H33 . . 119.2 ?
C21 C22 C23 . . 117.30(15) ?
C21 C22 C221 . . 122.57(15) ?
C23 C22 C221 . . 120.12(15) ?
C12 C121 H12A . . 109.5 ?
C12 C121 H12B . . 109.5 ?
H12A C121 H12B . . 109.5 ?
C12 C121 H12C . . 109.5 ?
H12A C121 H12C . . 109.5 ?
H12B C121 H12C . . 109.5 ?
C25 C26 C21 . . 120.55(15) ?
C25 C26 H26 . . 119.7 ?
C21 C26 H26 . . 119.7 ?
C35 C34 C33 . . 120.44(15) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
O31 C3 O32 . . 123.59(13) ?
O31 C3 C31 . . 122.29(14) ?
O32 C3 C31 . . 114.10(13) ?
C36 C35 C34 . . 119.22(16) ?
C36 C35 H35 . . 120.4 ?
C34 C35 H35 . . 120.4 ?
C15 C14 C13 . . 120.05(14) ?
C15 C14 H14 . . 120 ?
C13 C14 H14 . . 120 ?
C25 C24 C23 . . 120.20(16) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C22 C221 H22A . . 109.5 ?
C22 C221 H22B . . 109.5 ?
H22A C221 H22B . . 109.5 ?
C22 C221 H22C . . 109.5 ?
H22A C221 H22C . . 109.5 ?
H22B C221 H22C . . 109.5 ?
C24 C23 C22 . . 121.72(16) ?
C24 C23 H23 . . 119.1 ?
C22 C23 H23 . . 119.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag

O21 Cu1 O31 C3 2_666 . . . 108.89(13) ?
O11 Cu1 O31 C3 . . . . -69.75(13) ?
O12 Cu1 O31 C3 . . . . -161.75(13) ?
O22 Cu1 O31 C3 2_666 . . . 18.81(13) ?
O12 Cu1 O11 C1 . . . . -88.41(12) ?
O22 Cu1 O11 C1 2_666 . . . 81.47(12) ?
O31 Cu1 O11 C1 . . . . 172.41(12) ?
Cu1 Cu1 O11 C1 2_666 . . . -2.08(11) ?
O21 Cu1 O12 C2 2_666 . . . -87.01(12) ?
O11 Cu1 O12 C2 . . . . 83.00(12) ?
O22 Cu1 O12 C2 2_666 . . . -8.8(3) ?
O31 Cu1 O12 C2 . . . . 174.46(11) ?
Cu1 Cu1 O12 C2 2_666 . . . 0.85(11) ?
C15 C16 C11 C12 . . . . -0.8(2) ?
C15 C16 C11 C1 . . . . 179.95(14) ?
C32 C31 C36 C35 . . . . 2.2(2) ?
C3 C31 C36 C35 . . . . -174.48(14) ?
Cu1 O11 C1 O21 . . . . 5.1(2) ?
Cu1 O11 C1 C11 . . . . -175.02(9) ?
Cu1 O21 C1 O11 2_666 . . . -5.4(2) ?
Cu1 O21 C1 C11 2_666 . . . 174.78(9) ?
C16 C11 C1 O11 . . . . -166.58(13) ?
C12 C11 C1 O11 . . . . 14.2(2) ?
C16 C11 C1 O21 . . . . 13.27(19) ?
C12 C11 C1 O21 . . . . -165.91(14) ?
C16 C11 C12 C13 . . . . 1.3(2) ?
C1 C11 C12 C13 . . . . -179.57(13) ?
C16 C11 C12 C121 . . . . -177.11(14) ?
C1 C11 C12 C121 . . . . 2.1(2) ?
C11 C16 C15 C14 . . . . -0.1(2) ?
Cu1 O12 C2 O22 . . . . -5.0(2) ?
Cu1 O12 C2 C21 . . . . 175.52(9) ?
Cu1 O22 C2 O12 2_666 . . . 7.4(2) ?
Cu1 O22 C2 C21 2_666 . . . -173.12(9) ?
C11 C12 C13 C14 . . . . -0.8(2) ?
C121 C12 C13 C14 . . . . 177.70(14) ?
C36 C31 C32 C33 . . . . -0.5(2) ?
C3 C31 C32 C33 . . . . 176.08(14) ?
C36 C31 C32 C321 . . . . 178.06(14) ?
C3 C31 C32 C321 . . . . -5.4(2) ?
O12 C2 C21 C26 . . . . 131.59(15) ?
O22 C2 C21 C26 . . . . -47.95(19) ?
O12 C2 C21 C22 . . . . -48.5(2) ?
O22 C2 C21 C22 . . . . 131.91(15) ?
C31 C32 C33 C34 . . . . -1.1(2) ?
C321 C32 C33 C34 . . . . -179.70(15) ?
C26 C21 C22 C23 . . . . 0.1(2) ?
C2 C21 C22 C23 . . . . -179.71(14) ?
C26 C21 C22 C221 . . . . 178.43(16) ?
C2 C21 C22 C221 . . . . -1.4(2) ?
C24 C25 C26 C21 . . . . -1.9(2) ?
C22 C21 C26 C25 . . . . 1.7(2) ?
C2 C21 C26 C25 . . . . -178.42(14) ?
C32 C33 C34 C35 . . . . 1.0(2) ?
Cu1 O31 C3 O32 . . . . -13.1(2) ?
Cu1 O31 C3 C31 . . . . 168.70(10) ?
C36 C31 C3 O31 . . . . 144.89(15) ?
C32 C31 C3 O31 . . . . -31.8(2) ?
C36 C31 C3 O32 . . . . -33.43(19) ?
C32 C31 C3 O32 . . . . 149.91(14) ?
C31 C36 C35 C34 . . . . -2.2(2) ?
C33 C34 C35 C36 . . . . 0.7(2) ?
C16 C15 C14 C13 . . . . 0.6(2) ?
C12 C13 C14 C15 . . . . -0.2(2) ?
C26 C25 C24 C23 . . . . 0.3(2) ?
C25 C24 C23 C22 . . . . 1.6(3) ?
C21 C22 C23 C24 . . . . -1.8(2) ?
C221 C22 C23 C24 . . . . 179.87(17) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA

O32 H32 O22 2_666 0.82 1.85 2.6604(18) 167.6
C16 H16 O21 . 0.93 2.39 2.721(2) 100.9


_database_code_depnum_ccdc_archive 'CCDC 684436'