# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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# 
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#  data retrieval see:
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#
#  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.
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data_I

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H24 Cu3 O15'
_chemical_formula_weight         1031.29

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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.4951(7)
_cell_length_b                   18.4951(7)
_cell_length_c                   46.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13726.8(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      4.7020
_cell_measurement_theta_max      68.4220

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.749
_exptl_crystal_F_000             3114
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.106
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_T_min  0.88037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            9916
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         4.711
_diffrn_reflns_theta_max         73.481
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3300
_reflns_number_gt                1985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3300
_refine_ls_number_parameters     223
_refine_ls_number_restraints     875
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.1073
_refine_ls_wR_factor_ref         0.3276
_refine_ls_wR_factor_gt          0.2991
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.046 -0.036 0.000 8322 1691 ' '
_platon_squeeze_details          ?

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71464(5) 0.85732(2) 0.35700(2) 0.1018(5) Uani 1 2 d S TU P . .
O1 O 0.6356(14) 0.7429(15) 0.3674(4) 0.141(5) Uani 0.5 1 d D U P . .
O2 O 0.5573(11) 0.7049(12) 0.3278(4) 0.128(4) Uani 0.5 1 d D U P . .
O3 O 0.3650(8) 0.2514(10) 0.6278(4) 0.112(4) Uani 0.5 1 d D U P . .
O4 O 0.4461(7) 0.2932(8) 0.6682(3) 0.116(4) Uani 0.5 1 d D U P . .
O5 O 0.7806(5) 0.8903(2) 0.39711(14) 0.180(3) Uani 1 2 d S TU P . .
H5A H 0.8124 0.9431 0.3962 0.270 Uiso 0.5 1 d R U P . .
C1 C 0.5708(11) 0.6907(10) 0.3533(4) 0.141(5) Uani 0.5 1 d D U P . .
C2 C 0.4451(14) 0.5549(14) 0.3573(7) 0.142(6) Uani 0.5 2 d DS TU P . .
H2 H 0.4446 0.5554 0.3373 0.170 Uiso 0.5 2 d R U P . .
C3 C 0.5155(10) 0.6168(10) 0.3713(4) 0.151(6) Uani 0.5 1 d D U P . .
C4 C 0.5288(10) 0.6054(9) 0.4000(4) 0.172(5) Uani 0.5 1 d D U P . .
H4 H 0.5725 0.6476 0.4105 0.207 Uiso 0.5 1 d R U P . .
C6 C 0.4821(6) 0.5179(6) 0.4440(3) 0.199(5) Uani 0.5 2 d DS TU P . .
C7 C 0.5238(5) 0.4762(5) 0.4530(3) 0.193(5) Uani 0.5 2 d DS TU P . .
C8 C 0.5332(5) 0.4668(5) 0.4821(4) 0.199(5) Uani 0.5 2 d DS TU P . .
C9 C 0.5010(7) 0.4990(7) 0.5024(3) 0.199(5) Uani 0.5 2 d DS TU P . .
C10 C 0.4594(5) 0.5406(5) 0.4935(3) 0.203(5) Uani 0.5 2 d DS TU P . .
C11 C 0.4505(5) 0.5495(5) 0.4643(4) 0.204(5) Uani 0.5 2 d DS TU P . .
C5 C 0.4689(7) 0.5311(7) 0.4130(4) 0.185(6) Uani 0.5 2 d DS TU P . .
C12 C 0.4097(6) 0.5903(6) 0.4549(4) 0.208(6) Uani 0.5 2 d DS TU P . .
H12 H 0.4019 0.5981 0.4355 0.249 Uiso 0.5 2 d R U P . .
C13 C 0.3774(6) 0.6226(6) 0.4746(5) 0.225(7) Uani 0.5 2 d DS TU P . .
H13 H 0.3499 0.6501 0.4692 0.270 Uiso 0.5 2 d R U P . .
C14 C 0.3865(6) 0.6135(6) 0.5037(5) 0.215(7) Uani 0.5 2 d DS TU P . .
H14 H 0.3659 0.6341 0.5178 0.258 Uiso 0.5 2 d R U P . .
C15 C 0.4270(7) 0.5730(7) 0.5134(4) 0.211(6) Uani 0.5 2 d DS TU P . .
H15 H 0.4340 0.5660 0.5328 0.254 Uiso 0.5 2 d DR U P . .
C16 C 0.5555(6) 0.4445(6) 0.4326(4) 0.203(5) Uani 0.5 2 d DS TU P . .
H16 H 0.5483 0.4517 0.4131 0.244 Uiso 0.5 2 d R U P . .
C17 C 0.5970(6) 0.4030(6) 0.4412(4) 0.218(7) Uani 0.5 2 d DS TU P . .
H17 H 0.6178 0.3822 0.4272 0.262 Uiso 0.5 2 d R U P . .
C18 C 0.6063(6) 0.3937(6) 0.4702(5) 0.213(7) Uani 0.5 2 d DS TU P . .
H18 H 0.6342 0.3658 0.4758 0.256 Uiso 0.5 2 d R U P . .
C19 C 0.5748(6) 0.4252(6) 0.4905(4) 0.210(6) Uani 0.5 2 d DS TU P . .
H19 H 0.5816 0.4184 0.5100 0.252 Uiso 0.5 2 d R U P . .
C20 C 0.5105(10) 0.4895(10) 0.5340(3) 0.185(5) Uani 0.5 2 d DS TU P . .
C21 C 0.5172(6) 0.4828(6) 0.5573(5) 0.174(5) Uani 0.5 2 d S TU P . .
C22 C 0.5260(8) 0.4740(8) 0.5883(4) 0.137(5) Uani 0.5 2 d DS TU P . .
C23 C 0.4690(8) 0.4022(8) 0.6030(3) 0.133(4) Uani 0.5 1 d D U P . .
H23A H 0.4205 0.3638 0.5935 0.159 Uiso 0.5 1 d R U P . .
C24 C 0.4834(7) 0.3857(8) 0.6309(3) 0.117(4) Uani 0.5 1 d D U P . .
C25 C 0.5567(11) 0.4433(11) 0.6450(5) 0.105(5) Uani 0.5 2 d DS TU P . .
H25 H 0.5697 0.4303 0.6630 0.126 Uiso 0.5 2 d R U P . .
C26 C 0.4267(4) 0.3009(6) 0.64378(19) 0.093(3) Uani 0.5 1 d D U P . .


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

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 O2 1.880(19) 31_665 ?
Cu1 O2 1.880(19) 17_655 ?
Cu1 O3 1.935(15) 19_666 ?
Cu1 O3 1.935(15) 5_666 ?
Cu1 O1 1.94(2) . ?
Cu1 O1 1.94(2) 23_565 ?
Cu1 O4 1.953(11) 13_554 ?
Cu1 O4 1.953(11) 35_554 ?
Cu1 O5 2.138(5) . ?
Cu1 Cu1 2.6781(15) 31_665 ?
O1 C26 1.15(2) 19_666 ?
O1 C1 1.279(16) . ?
O2 C1 1.263(16) . ?
O2 C26 1.36(2) 19_666 ?
O2 Cu1 1.880(19) 31_665 ?
O3 C26 1.282(12) . ?
O3 C1 1.43(3) 19_666 ?
O3 Cu1 1.935(15) 19_666 ?
O4 C1 1.13(3) 19_666 ?
O4 C26 1.216(11) . ?
O4 Cu1 1.953(11) 7_445 ?
O5 H5A 0.8515 . ?
C1 O4 1.13(3) 19_666 ?
C1 O3 1.43(3) 19_666 ?
C1 C24 1.45(2) 19_666 ?
C1 C3 1.486(9) . ?
C2 C24 1.34(2) 19_666 ?
C2 C24 1.34(2) 6_556 ?
C2 C3 1.390(9) . ?
C2 C3 1.390(9) 24_665 ?
C2 H2 0.9301 . ?
C3 C23 1.32(3) 19_666 ?
C3 C4 1.390(9) . ?
C3 C25 1.45(3) 19_666 ?
C3 C26 1.52(2) 19_666 ?
C4 C5 1.398(10) . ?
C4 C22 1.410(16) 19_666 ?
C4 C24 1.47(3) 19_666 ?
C4 H4 0.9300 . ?
C6 C20 1.05(2) 19_666 ?
C6 C11 1.384(15) . ?
C6 C7 1.399(15) . ?
C6 C5 1.497(10) . ?
C6 C22 1.52(2) 19_666 ?
C7 C20 1.25(3) 19_666 ?
C7 C8 1.383(8) . ?
C7 C16 1.385(9) . ?
C7 C21 1.39(3) 19_666 ?
C8 C10 1.16(2) 19_666 ?
C8 C15 1.29(3) 19_666 ?
C8 C9 1.31(4) 19_666 ?
C8 C19 1.387(9) . ?
C8 C9 1.394(15) . ?
C8 C20 1.58(3) 19_666 ?
C9 C10 1.28(4) 19_666 ?
C9 C8 1.31(4) 19_666 ?
C9 C10 1.395(16) . ?
C9 C20 1.495(10) . ?
C10 C8 1.16(2) 19_666 ?
C10 C9 1.28(4) 19_666 ?
C10 C19 1.32(3) 19_666 ?
C10 C11 1.380(13) . ?
C10 C15 1.389(9) . ?
C10 C20 1.60(3) 19_666 ?
C11 C20 1.25(3) 19_666 ?
C11 C12 1.378(9) . ?
C11 C21 1.44(3) 19_666 ?
C5 C4 1.398(10) 24_665 ?
C5 C23 1.403(16) 6_556 ?
C5 C23 1.403(16) 19_666 ?
C5 C21 1.45(3) 19_666 ?
C12 C13 1.378(9) . ?
C12 H12 0.9347 . ?
C13 C14 1.377(9) . ?
C13 H13 0.9176 . ?
C14 C18 1.23(3) 19_666 ?
C14 C19 1.27(3) 19_666 ?
C14 C15 1.376(9) . ?
C14 H14 0.9281 . ?
C15 C8 1.29(3) 19_666 ?
C15 C18 1.31(3) 19_666 ?
C15 H15 0.9264 . ?
C16 C17 1.388(9) . ?
C16 H16 0.9326 . ?
C17 C18 1.377(9) . ?
C17 H17 0.9296 . ?
C18 C14 1.23(3) 19_666 ?
C18 C15 1.31(3) 19_666 ?
C18 C19 1.380(9) . ?
C18 H18 0.9301 . ?
C19 C14 1.27(3) 19_666 ?
C19 C10 1.32(3) 19_666 ?
C19 H19 0.9290 . ?
C20 C6 1.05(2) 19_666 ?
C20 C21 1.10(2) . ?
C20 C7 1.25(3) 19_666 ?
C20 C11 1.25(3) 19_666 ?
C20 C8 1.58(3) 19_666 ?
C20 C10 1.60(3) 19_666 ?
C21 C7 1.39(3) 19_666 ?
C21 C11 1.44(3) 19_666 ?
C21 C5 1.45(3) 19_666 ?
C21 C22 1.47(2) . ?
C22 C23 1.390(8) . ?
C22 C23 1.390(8) 24_665 ?
C22 C4 1.409(16) 6_556 ?
C22 C4 1.409(16) 19_666 ?
C22 C6 1.52(2) 19_666 ?
C23 C3 1.32(3) 19_666 ?
C23 C24 1.386(8) . ?
C23 C5 1.403(16) 19_666 ?
C23 H23A 0.9299 . ?
C24 C2 1.34(2) 19_666 ?
C24 C25 1.399(7) . ?
C24 C1 1.45(2) 19_666 ?
C24 C4 1.47(3) 19_666 ?
C24 C26 1.506(8) . ?
C25 C24 1.399(8) 24_665 ?
C25 C3 1.45(3) 19_666 ?
C25 C3 1.45(3) 6_556 ?
C25 H25 0.9301 . ?
C26 O1 1.15(2) 19_666 ?
C26 O2 1.36(2) 19_666 ?
C26 C3 1.52(2) 19_666 ?

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
O2 Cu1 O2 93.0(11) 31_665 17_655 ?
O2 Cu1 O3 170.1(8) 31_665 19_666 ?
O2 Cu1 O3 91.7(9) 17_655 19_666 ?
O2 Cu1 O3 91.7(9) 31_665 5_666 ?
O2 Cu1 O3 170.1(8) 17_655 5_666 ?
O3 Cu1 O3 82.3(12) 19_666 5_666 ?
O2 Cu1 O1 166.3(7) 31_665 . ?
O2 Cu1 O1 86.2(9) 17_655 . ?
O3 Cu1 O1 7.4(11) 19_666 . ?
O3 Cu1 O1 87.1(4) 5_666 . ?
O2 Cu1 O1 86.2(9) 31_665 23_565 ?
O2 Cu1 O1 166.3(7) 17_655 23_565 ?
O3 Cu1 O1 87.1(4) 19_666 23_565 ?
O3 Cu1 O1 7.4(11) 5_666 23_565 ?
O1 Cu1 O1 91.3(16) . 23_565 ?
O2 Cu1 O4 5.7(9) 31_665 13_554 ?
O2 Cu1 O4 88.2(3) 17_655 13_554 ?
O3 Cu1 O4 168.2(5) 19_666 13_554 ?
O3 Cu1 O4 95.9(8) 5_666 13_554 ?
O1 Cu1 O4 162.4(7) . 13_554 ?
O1 Cu1 O4 90.1(10) 23_565 13_554 ?
O2 Cu1 O4 88.2(3) 31_665 35_554 ?
O2 Cu1 O4 5.7(9) 17_655 35_554 ?
O3 Cu1 O4 95.9(8) 19_666 35_554 ?
O3 Cu1 O4 168.2(5) 5_666 35_554 ?
O1 Cu1 O4 90.1(10) . 35_554 ?
O1 Cu1 O4 162.4(7) 23_565 35_554 ?
O4 Cu1 O4 83.3(11) 13_554 35_554 ?
O2 Cu1 O5 97.5(5) 31_665 . ?
O2 Cu1 O5 97.5(5) 17_655 . ?
O3 Cu1 O5 90.6(5) 19_666 . ?
O3 Cu1 O5 90.6(5) 5_666 . ?
O1 Cu1 O5 96.1(6) . . ?
O1 Cu1 O5 96.1(6) 23_565 . ?
O4 Cu1 O5 101.2(4) 13_554 . ?
O4 Cu1 O5 101.2(4) 35_554 . ?
O2 Cu1 Cu1 86.2(5) 31_665 31_665 ?
O2 Cu1 Cu1 86.2(5) 17_655 31_665 ?
O3 Cu1 Cu1 85.4(5) 19_666 31_665 ?
O3 Cu1 Cu1 85.4(5) 5_666 31_665 ?
O1 Cu1 Cu1 80.1(6) . 31_665 ?
O1 Cu1 Cu1 80.1(6) 23_565 31_665 ?
O4 Cu1 Cu1 82.8(3) 13_554 31_665 ?
O4 Cu1 Cu1 82.8(3) 35_554 31_665 ?
O5 Cu1 Cu1 174.6(2) . 31_665 ?
O3 O1 C26 117(9) 19_666 19_666 ?
O3 O1 C1 123(8) 19_666 . ?
O3 O1 Cu1 86(8) 19_666 . ?
C26 O1 Cu1 126.9(18) 19_666 . ?
C1 O1 Cu1 127.5(16) . . ?
O4 O2 C1 45(9) 19_666 . ?
O4 O2 Cu1 108(9) 19_666 31_665 ?
C1 O2 Cu1 123.5(14) . 31_665 ?
C26 O2 Cu1 118.0(12) 19_666 31_665 ?
O1 O3 C26 53(7) 19_666 . ?
O1 O3 C1 48(7) 19_666 19_666 ?
O1 O3 Cu1 87(8) 19_666 19_666 ?
C26 O3 Cu1 118.4(12) . 19_666 ?
C1 O3 Cu1 118.1(13) 19_666 19_666 ?
O2 O4 C1 128(10) 19_666 19_666 ?
O2 O4 C26 134(10) 19_666 . ?
O2 O4 Cu1 66(9) 19_666 7_445 ?
C1 O4 Cu1 127.2(12) 19_666 7_445 ?
C26 O4 Cu1 121.9(8) . 7_445 ?
Cu1 O5 H5A 104.7 . . ?
C26 C1 O4 113(8) 19_666 19_666 ?
C26 C1 O2 118(8) 19_666 . ?
O4 C1 O1 122.0(18) 19_666 . ?
O2 C1 O1 121.9(18) . . ?
O4 C1 O3 125.2(17) 19_666 19_666 ?
O2 C1 O3 126.3(16) . 19_666 ?
C26 C1 C24 102(7) 19_666 19_666 ?
O4 C1 C24 123.5(17) 19_666 19_666 ?
O2 C1 C24 124.1(18) . 19_666 ?
O1 C1 C24 114.0(18) . 19_666 ?
O3 C1 C24 109.3(16) 19_666 19_666 ?
C26 C1 C3 98(7) 19_666 . ?
O4 C1 C3 125.7(19) 19_666 . ?
O2 C1 C3 127(2) . . ?
O1 C1 C3 111.3(18) . . ?
O3 C1 C3 106.2(16) 19_666 . ?
C25 C2 C24 115(3) 19_666 19_666 ?
C25 C2 C24 115(3) 19_666 6_556 ?
C24 C2 C24 129(3) 19_666 6_556 ?
C25 C2 C3 117(5) 19_666 . ?
C24 C2 C3 126(2) 6_556 . ?
C25 C2 C3 117(6) 19_666 24_665 ?
C24 C2 C3 126(2) 19_666 24_665 ?
C3 C2 C3 123(2) . 24_665 ?
C24 C2 H2 114.1 19_666 . ?
C24 C2 H2 114.1 6_556 . ?
C3 C2 H2 117.8 . . ?
C3 C2 H2 117.8 24_665 . ?
C24 C3 C23 125(10) 19_666 19_666 ?
C24 C3 C4 134(10) 19_666 . ?
C24 C3 C2 64(10) 19_666 . ?
C23 C3 C2 116.2(18) 19_666 . ?
C4 C3 C2 119.0(14) . . ?
C24 C3 C25 62(10) 19_666 19_666 ?
C23 C3 C25 120.5(12) 19_666 19_666 ?
C4 C3 C25 123.2(13) . 19_666 ?
C24 C3 C1 72(10) 19_666 . ?
C23 C3 C1 127.7(17) 19_666 . ?
C4 C3 C1 125.7(14) . . ?
C2 C3 C1 115.3(12) . . ?
C25 C3 C1 111(2) 19_666 . ?
C24 C3 C26 79(10) 19_666 19_666 ?
C23 C3 C26 123.0(15) 19_666 19_666 ?
C4 C3 C26 120.1(11) . 19_666 ?
C2 C3 C26 120.7(10) . 19_666 ?
C25 C3 C26 116.4(18) 19_666 19_666 ?
C23 C4 C3 66(8) 19_666 . ?
C23 C4 C5 87(5) 19_666 . ?
C3 C4 C5 116.6(13) . . ?
C23 C4 C22 80(5) 19_666 19_666 ?
C3 C4 C22 115.8(14) . 19_666 ?
C23 C4 C24 62(8) 19_666 19_666 ?
C5 C4 C24 116.0(16) . 19_666 ?
C22 C4 C24 114.7(17) 19_666 19_666 ?
C23 C4 H4 120.9 19_666 . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 122.0 . . ?
C22 C4 H4 123.1 19_666 . ?
C24 C4 H4 121.9 19_666 . ?
C21 C6 C20 145(10) 19_666 19_666 ?
C21 C6 C11 155(10) 19_666 . ?
C20 C6 C11 60(2) 19_666 . ?
C21 C6 C7 85(10) 19_666 . ?
C20 C6 C7 59.6(19) 19_666 . ?
C11 C6 C7 119.7(10) . . ?
C20 C6 C5 177(2) 19_666 . ?
C11 C6 C5 116.6(13) . . ?
C7 C6 C5 123.7(12) . . ?
C20 C6 C22 177(3) 19_666 19_666 ?
C11 C6 C22 123.2(19) . 19_666 ?
C7 C6 C22 117.1(19) . 19_666 ?
C20 C7 C8 73.7(13) 19_666 . ?
C20 C7 C16 166.0(17) 19_666 . ?
C8 C7 C16 120.3(11) . . ?
C20 C7 C21 48.8(14) 19_666 19_666 ?
C8 C7 C21 122.5(15) . 19_666 ?
C16 C7 C21 117.2(17) . 19_666 ?
C20 C7 C6 46.2(12) 19_666 . ?
C8 C7 C6 119.9(10) . . ?
C16 C7 C6 119.8(13) . . ?
C10 C8 C15 68.9(14) 19_666 19_666 ?
C10 C8 C9 68.6(16) 19_666 19_666 ?
C15 C8 C9 137.5(19) 19_666 19_666 ?
C10 C8 C7 179.2(19) 19_666 . ?
C15 C8 C7 111.9(14) 19_666 . ?
C9 C8 C7 110.7(13) 19_666 . ?
C10 C8 C19 62.0(17) 19_666 . ?
C9 C8 C19 130.5(16) 19_666 . ?
C7 C8 C19 118.8(11) . . ?
C10 C8 C9 59.4(18) 19_666 . ?
C15 C8 C9 128.3(16) 19_666 . ?
C7 C8 C9 119.8(10) . . ?
C19 C8 C9 121.4(13) . . ?
C10 C8 C20 130(2) 19_666 19_666 ?
C15 C8 C20 161(2) 19_666 19_666 ?
C9 C8 C20 61.3(12) 19_666 19_666 ?
C7 C8 C20 49.4(11) . 19_666 ?
C19 C8 C20 168.2(16) . 19_666 ?
C9 C8 C20 70.4(13) . 19_666 ?
C9 C9 C10 115(10) 19_666 19_666 ?
C9 C9 C8 106(10) 19_666 19_666 ?
C10 C9 C8 138.1(19) 19_666 19_666 ?
C9 C9 C8 64(10) 19_666 . ?
C10 C9 C8 51.0(13) 19_666 . ?
C8 C9 C8 170.9(13) 19_666 . ?
C9 C9 C10 56(10) 19_666 . ?
C10 C9 C10 171.4(14) 19_666 . ?
C8 C9 C10 50.5(12) 19_666 . ?
C8 C9 C10 120.4(10) . . ?
C9 C9 C20 175(10) 19_666 . ?
C10 C9 C20 69.7(18) 19_666 . ?
C8 C9 C20 68.4(18) 19_666 . ?
C8 C9 C20 121(2) . . ?
C10 C9 C20 119(2) . . ?
C10 C9 C20 111.0(18) 19_666 19_666 ?
C8 C9 C20 110.9(17) 19_666 19_666 ?
C8 C9 C20 60.0(12) . 19_666 ?
C10 C9 C20 60.4(12) . 19_666 ?
C20 C9 C20 179.3(18) . 19_666 ?
C8 C10 C9 69.6(15) 19_666 19_666 ?
C8 C10 C19 67.6(15) 19_666 19_666 ?
C9 C10 C19 137.2(19) 19_666 19_666 ?
C8 C10 C11 180(2) 19_666 . ?
C9 C10 C11 110.6(14) 19_666 . ?
C19 C10 C11 112.2(13) 19_666 . ?
C8 C10 C15 60.1(17) 19_666 . ?
C9 C10 C15 129.7(16) 19_666 . ?
C11 C10 C15 119.7(11) . . ?
C8 C10 C9 61.0(18) 19_666 . ?
C19 C10 C9 128.6(15) 19_666 . ?
C11 C10 C9 119.2(10) . . ?
C15 C10 C9 121.1(13) . . ?
C8 C10 C20 131(2) 19_666 19_666 ?
C9 C10 C20 61.5(12) 19_666 19_666 ?
C19 C10 C20 161.3(18) 19_666 19_666 ?
C11 C10 C20 49.2(11) . 19_666 ?
C15 C10 C20 168.8(15) . 19_666 ?
C9 C10 C20 70.0(12) . 19_666 ?
C20 C11 C12 165.2(18) 19_666 . ?
C20 C11 C10 74.4(13) 19_666 . ?
C12 C11 C10 120.4(11) . . ?
C20 C11 C6 46.6(12) 19_666 . ?
C12 C11 C6 118.6(14) . . ?
C10 C11 C6 121.0(10) . . ?
C20 C11 C21 47.6(13) 19_666 19_666 ?
C12 C11 C21 117.5(16) . 19_666 ?
C10 C11 C21 122.0(13) . 19_666 ?
C22 C5 C4 90(4) 19_666 . ?
C22 C5 C4 90(4) 19_666 24_665 ?
C4 C5 C4 125.2(19) . 24_665 ?
C22 C5 C23 82(5) 19_666 6_556 ?
C4 C5 C23 121.2(12) . 6_556 ?
C22 C5 C23 82(5) 19_666 19_666 ?
C4 C5 C23 121.2(12) 24_665 19_666 ?
C23 C5 C23 116.0(18) 6_556 19_666 ?
C22 C5 C21 93(9) 19_666 19_666 ?
C4 C5 C21 117.4(10) . 19_666 ?
C4 C5 C21 117.4(10) 24_665 19_666 ?
C23 C5 C21 121.2(9) 6_556 19_666 ?
C23 C5 C21 121.2(9) 19_666 19_666 ?
C22 C5 C6 94(9) 19_666 . ?
C4 C5 C6 117.3(10) . . ?
C4 C5 C6 117.3(10) 24_665 . ?
C23 C5 C6 121.4(9) 6_556 . ?
C23 C5 C6 121.4(9) 19_666 . ?
C11 C12 C13 120.1(12) . . ?
C11 C12 H12 123.8 . . ?
C13 C12 H12 116.1 . . ?
C14 C13 C12 119.3(12) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 122.8 . . ?
C18 C14 C19 66.8(15) 19_666 19_666 ?
C18 C14 C15 60.0(16) 19_666 . ?
C18 C14 C13 179(2) 19_666 . ?
C19 C14 C13 114.5(16) 19_666 . ?
C15 C14 C13 121.3(12) . . ?
C18 C14 H14 56.1 19_666 . ?
C19 C14 H14 122.9 19_666 . ?
C15 C14 H14 116.1 . . ?
C13 C14 H14 122.6 . . ?
C19 C15 C8 117(10) 19_666 19_666 ?
C19 C15 C18 108(10) 19_666 19_666 ?
C8 C15 C18 135.2(19) 19_666 19_666 ?
C19 C15 C14 53(10) 19_666 . ?
C8 C15 C14 170.1(16) 19_666 . ?
C18 C15 C14 54.6(15) 19_666 . ?
C19 C15 C10 66(10) 19_666 . ?
C8 C15 C10 50.9(13) 19_666 . ?
C18 C15 C10 173.8(18) 19_666 . ?
C14 C15 C10 119.2(11) . . ?
C19 C15 H15 176.0 19_666 . ?
C8 C15 H15 66.9 19_666 . ?
C18 C15 H15 68.4 19_666 . ?
C14 C15 H15 123.0 . . ?
C10 C15 H15 117.8 . . ?
C7 C16 C17 120.6(12) . . ?
C7 C16 H16 118.5 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 119.0(12) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 H17 119.3 . . ?
C14 C18 C15 65.3(15) 19_666 19_666 ?
C14 C18 C17 178(2) 19_666 . ?
C15 C18 C17 113.0(15) 19_666 . ?
C14 C18 C19 57.9(16) 19_666 . ?
C17 C18 C19 120.5(12) . . ?
C14 C18 H18 62.9 19_666 . ?
C15 C18 H18 128.3 19_666 . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 120.8 . . ?
C15 C19 C14 120(10) 19_666 19_666 ?
C15 C19 C10 106(10) 19_666 19_666 ?
C14 C19 C10 133(2) 19_666 19_666 ?
C15 C19 C18 65(10) 19_666 . ?
C14 C19 C18 55.3(15) 19_666 . ?
C10 C19 C18 171.2(16) 19_666 . ?
C15 C19 C8 56(10) 19_666 . ?
C14 C19 C8 176(2) 19_666 . ?
C10 C19 C8 50.4(12) 19_666 . ?
C18 C19 C8 120.8(12) . . ?
C15 C19 H19 175.8 19_666 . ?
C14 C19 H19 64.0 19_666 . ?
C10 C19 H19 69.5 19_666 . ?
C18 C19 H19 119.3 . . ?
C8 C19 H19 119.9 . . ?
C6 C20 C7 74(2) 19_666 19_666 ?
C21 C20 C7 72.3(13) . 19_666 ?
C6 C20 C11 73.3(19) 19_666 19_666 ?
C21 C20 C11 75.2(14) . 19_666 ?
C7 C20 C11 148(2) 19_666 19_666 ?
C6 C20 C9 179(3) 19_666 . ?
C21 C20 C9 180(3) . . ?
C7 C20 C9 107(2) 19_666 . ?
C11 C20 C9 105(2) 19_666 . ?
C6 C20 C8 131(3) 19_666 19_666 ?
C21 C20 C8 129.2(18) . 19_666 ?
C7 C20 C8 56.9(13) 19_666 19_666 ?
C11 C20 C8 156(2) 19_666 19_666 ?
C9 C20 C8 50.3(16) . 19_666 ?
C6 C20 C10 130(3) 19_666 19_666 ?
C21 C20 C10 131.7(18) . 19_666 ?
C7 C20 C10 156(2) 19_666 19_666 ?
C11 C20 C10 56.4(14) 19_666 19_666 ?
C9 C20 C10 48.8(16) . 19_666 ?
C8 C20 C10 99.1(13) 19_666 19_666 ?
C6 C20 C9 179(3) 19_666 19_666 ?
C21 C20 C9 179(2) . 19_666 ?
C7 C20 C9 106.5(18) 19_666 19_666 ?
C11 C20 C9 106.0(19) 19_666 19_666 ?
C8 C20 C9 49.6(8) 19_666 19_666 ?
C10 C20 C9 49.5(9) 19_666 19_666 ?
C6 C21 C7 92(10) 19_666 19_666 ?
C20 C21 C7 58.9(16) . 19_666 ?
C20 C21 C11 57.1(15) . 19_666 ?
C7 C21 C11 116(2) 19_666 19_666 ?
C6 C21 C5 140(10) 19_666 19_666 ?
C20 C21 C5 173.2(18) . 19_666 ?
C7 C21 C5 128(2) 19_666 19_666 ?
C11 C21 C5 116.1(19) 19_666 19_666 ?
C6 C21 C22 146(10) 19_666 . ?
C20 C21 C22 180.0(3) . . ?
C7 C21 C22 121.1(16) 19_666 . ?
C11 C21 C22 122.9(15) 19_666 . ?
C5 C22 C23 91(5) 19_666 . ?
C5 C22 C23 91(5) 19_666 24_665 ?
C23 C22 C23 117.8(12) . 24_665 ?
C5 C22 C4 83(4) 19_666 6_556 ?
C23 C22 C4 121.3(12) . 6_556 ?
C5 C22 C4 83(4) 19_666 19_666 ?
C4 C22 C4 123(2) 6_556 19_666 ?
C5 C22 C21 80(9) 19_666 . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 C21 120.8(7) 24_665 . ?
C4 C22 C21 115.4(13) 6_556 . ?
C4 C22 C21 115.4(12) 19_666 . ?
C5 C22 C6 79(9) 19_666 19_666 ?
C23 C22 C6 120.6(7) . 19_666 ?
C23 C22 C6 120.6(7) 24_665 19_666 ?
C4 C22 C6 115.1(13) 6_556 19_666 ?
C4 C22 C6 115.1(13) 19_666 19_666 ?
C4 C23 C3 106(8) 19_666 19_666 ?
C4 C23 C24 110(9) 19_666 . ?
C4 C23 C22 91(5) 19_666 . ?
C3 C23 C22 122.4(13) 19_666 . ?
C24 C23 C22 122.0(9) . . ?
C4 C23 C5 84(5) 19_666 19_666 ?
C3 C23 C5 121.4(14) 19_666 19_666 ?
C24 C23 C5 121.6(10) . 19_666 ?
C4 C23 H23A 67.7 19_666 . ?
C3 C23 H23A 118.6 19_666 . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 118.7 . . ?
C5 C23 H23A 118.4 19_666 . ?
C3 C24 C2 112(10) 19_666 19_666 ?
C3 C24 C23 51(10) 19_666 . ?
C2 C24 C23 114.6(16) 19_666 . ?
C3 C24 C25 114(10) 19_666 . ?
C23 C24 C25 119.1(9) . . ?
C3 C24 C1 103(10) 19_666 19_666 ?
C2 C24 C1 121(2) 19_666 19_666 ?
C23 C24 C1 124.7(11) . 19_666 ?
C25 C24 C1 116.1(11) . 19_666 ?
C2 C24 C4 116.5(13) 19_666 19_666 ?
C25 C24 C4 120.9(12) . 19_666 ?
C1 C24 C4 121.9(14) 19_666 19_666 ?
C3 C24 C26 96(10) 19_666 . ?
C2 C24 C26 125.4(19) 19_666 . ?
C23 C24 C26 119.3(8) . . ?
C25 C24 C26 120.9(7) . . ?
C4 C24 C26 115.9(12) 19_666 . ?
C2 C25 C24 60(3) 19_666 24_665 ?
C2 C25 C24 60(3) 19_666 . ?
C24 C25 C24 120.0(12) 24_665 . ?
C2 C25 C3 59(5) 19_666 19_666 ?
C24 C25 C3 117.6(14) 24_665 19_666 ?
C2 C25 C3 59(5) 19_666 6_556 ?
C24 C25 C3 117.6(14) . 6_556 ?
C3 C25 C3 115(2) 19_666 6_556 ?
C2 C25 H25 178.8 19_666 . ?
C24 C25 H25 119.9 24_665 . ?
C24 C25 H25 119.9 . . ?
C3 C25 H25 121.7 19_666 . ?
C3 C25 H25 121.7 6_556 . ?
C1 C26 O1 129(8) 19_666 19_666 ?
C1 C26 O4 59(8) 19_666 . ?
O1 C26 O4 126.0(14) 19_666 . ?
C1 C26 O3 138(7) 19_666 . ?
O4 C26 O3 131.5(11) . . ?
C1 C26 O2 55(7) 19_666 19_666 ?
O1 C26 O2 124.1(15) 19_666 19_666 ?
O3 C26 O2 130.6(12) . 19_666 ?
C1 C26 C24 71(7) 19_666 . ?
O1 C26 C24 119.0(15) 19_666 . ?
O4 C26 C24 113.4(9) . . ?
O3 C26 C24 115.0(11) . . ?
O2 C26 C24 113.5(11) 19_666 . ?
C1 C26 C3 75(6) 19_666 19_666 ?
O1 C26 C3 117.0(16) 19_666 19_666 ?
O4 C26 C3 116.2(10) . 19_666 ?
O3 C26 C3 112.3(13) . 19_666 ?
O2 C26 C3 116.7(12) 19_666 19_666 ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3


# start Validation Reply Form

_vrf_PLAT242_I                   
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        Cu1 Check      
RESPONSE: Crystal had very week diffraction, therefore not many high angle 
reflections have been detected. Because of that, only the heaviest Cu atoms 
have small Ueq value. 
;

_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor       O5     -  *H5A    ...     Please Check      
RESPONSE: The presence of an O-H bond without acceptor for the 
coordinated water molecule is totally unsurprising. 
;
_database_code_depnum_ccdc_archive 'CCDC 996651'
