#Supplementary Material (ESI) for Chemical Communications
#This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        J.Reedijk
_publ_contact_author_address     
;
Leiden Institute of Chemistry
Gorlaeus Laboratories
Leiden University
Leiden P O Box 9502
Leiden
2300 RA
NETHERLANDS
;

_publ_contact_author_email       REEDIJK@CHEM.LEIDENUNIV.NL

_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
;

_publ_section_experimental       
;
A crystal was selected for
the X--ray measurements and mounted to the glass fiber using the oil drop
method (Kottke & Stalke, 1993) and data were collected at 193 K.
The intensity data were corrected for Lorentz and polarization
effects and for absorption.
The O17 atom was disordered and was refined in the two positions with
population parameters 0.25 and 0.75.
The nonhydrogen atoms were refined anisotropically.
The H atom of the coordinated methanol OH group was picked
from the difference map.
The other H atoms were geometrically fixed and allowed to ride on the attached
atoms.
;
_publ_section_references         
;

Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,
Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999).
J. Appl. Cryst 32, 115-119.

Duisenberg, A.J.M., J. Appl. Cryst. 25 (1992) 92-96.

Nonius (2002). COLLECT. Nonius BV, Delft, The Netherlands.

Kottke, T. and Stalke, D. (1993). J. Appl. Crystallogr. 26, 615--619.

Sheldrick, G.M. (1990). SHELXTL. University of Gottingen, Germany.

Sheldrick, G.M. (1996). SADABS. University of Gottingen, Germany.

Sheldrick, G.M. (1997). SHELX97. University of Gottingen, Germany.

;
_publ_section_figure_captions    
;

;
_publ_section_acknowledgements   
;

;
loop_
_publ_author_name
'J. Reedijk'
'Laurent Benisvy'
'Patrick Gamez'
'Ilpo Mutikainen'
'Manuel Quesada'
'Urho Turpeinen'
#=============================================================================

data_lbo8merev
_database_code_depnum_ccdc_archive 'CCDC 610529'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H108 Cu2 O18'
_chemical_formula_weight         1316.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.295(3)
_cell_length_b                   12.971(3)
_cell_length_c                   22.984(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.57(3)
_cell_angle_gamma                90.00
_cell_volume                     3563.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    173
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      21.45

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            91220
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.56
_reflns_number_total             8179
_reflns_number_gt                4778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+7.4215P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8179
_refine_ls_number_parameters     400
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0370(3) 0.0242(3) 0.0493(3) 0.0011(2) 0.0106(2) 0.0027(2)
O11 0.057(2) 0.0278(14) 0.054(2) -0.0003(14) 0.0143(16) -0.0046(14)
O12 0.049(2) 0.0279(14) 0.0538(19) 0.0006(14) 0.0086(15) -0.0038(13)
C11 0.031(2) 0.0275(19) 0.056(3) 0.0009(19) 0.014(2) 0.0036(17)
C12 0.036(3) 0.035(2) 0.055(3) 0.002(2) 0.008(2) 0.0024(19)
C13 0.042(3) 0.041(2) 0.062(3) -0.009(2) 0.009(2) 0.001(2)
C14 0.039(3) 0.032(2) 0.074(3) -0.009(2) 0.011(2) -0.008(2)
C15 0.034(2) 0.030(2) 0.062(3) 0.000(2) 0.009(2) -0.0036(17)
C16 0.038(3) 0.029(2) 0.059(3) -0.002(2) 0.012(2) 0.0000(18)
O17 0.079(4) 0.044(2) 0.050(3) 0.003(2) 0.013(2) -0.015(2)
C18 0.033(2) 0.0279(19) 0.052(3) -0.002(2) 0.011(2) 0.0021(17)
C19 0.059(4) 0.058(3) 0.062(3) -0.016(3) 0.009(3) -0.010(3)
C110 0.109(6) 0.196(9) 0.087(5) -0.051(6) -0.011(5) 0.035(6)
C111 0.122(7) 0.176(8) 0.101(6) -0.046(6) 0.057(5) -0.049(6)
C112 0.235(11) 0.098(6) 0.102(6) -0.045(5) 0.037(7) -0.037(7)
C113 0.047(3) 0.032(2) 0.076(4) 0.008(2) 0.012(3) -0.007(2)
C114 0.067(4) 0.107(6) 0.127(6) 0.044(5) 0.040(4) -0.002(4)
C115 0.124(6) 0.095(5) 0.082(5) 0.042(4) -0.008(4) -0.046(5)
C116 0.167(9) 0.035(3) 0.153(8) 0.020(4) 0.073(7) 0.015(4)
O21 0.0398(19) 0.0427(18) 0.062(2) 0.0030(16) 0.0123(16) 0.0120(15)
O22 0.0376(18) 0.0437(17) 0.057(2) 0.0027(16) 0.0102(15) 0.0083(14)
C21 0.034(3) 0.038(2) 0.062(3) -0.004(2) 0.010(2) 0.0072(19)
C22 0.051(3) 0.041(2) 0.059(3) -0.002(2) 0.015(3) 0.007(2)
C23 0.047(3) 0.050(3) 0.071(4) -0.001(3) 0.004(3) 0.010(2)
C24 0.038(3) 0.048(3) 0.081(4) 0.009(3) 0.012(3) 0.012(2)
C25 0.038(3) 0.040(2) 0.078(4) 0.009(2) 0.015(3) 0.001(2)
C26 0.036(3) 0.033(2) 0.067(3) 0.008(2) 0.007(2) 0.0020(19)
O27 0.070(3) 0.092(3) 0.084(3) 0.009(3) 0.005(2) 0.028(2)
C28 0.038(3) 0.026(2) 0.062(3) 0.001(2) 0.008(2) 0.0045(18)
C29 0.062(4) 0.074(4) 0.073(4) 0.006(3) -0.002(3) 0.028(3)
C210 0.098(6) 0.116(7) 0.132(7) 0.064(6) -0.025(5) 0.006(5)
C211 0.066(5) 0.284(15) 0.122(8) 0.066(9) -0.009(5) 0.046(7)
C212 0.147(9) 0.138(9) 0.113(7) -0.022(6) -0.043(6) 0.042(7)
C213 0.046(3) 0.056(3) 0.087(4) 0.022(3) 0.029(3) 0.012(2)
C214 0.078(5) 0.075(4) 0.104(5) -0.001(4) 0.038(4) -0.004(4)
C215 0.071(5) 0.082(5) 0.168(8) -0.011(5) 0.059(5) -0.010(4)
C216 0.093(5) 0.167(8) 0.115(6) 0.040(6) 0.058(5) 0.055(5)
O1 0.072(3) 0.054(2) 0.050(2) 0.0070(17) 0.0157(18) -0.0037(19)
C1 0.244(11) 0.081(5) 0.110(7) 0.028(5) 0.036(7) -0.035(7)
O2 0.143(6) 0.239(9) 0.107(5) -0.004(5) 0.008(4) -0.076(6)
C2 0.111(9) 0.191(12) 0.155(10) 0.012(9) 0.025(7) -0.015(8)
O3 0.142(6) 0.217(8) 0.125(5) 0.012(6) 0.032(5) -0.060(6)
C3 0.155(10) 0.215(12) 0.187(11) 0.062(10) 0.060(8) 0.075(10)
O17A 0.064(9) 0.016(5) 0.075(10) 0.004(6) 0.032(7) -0.009(5)

_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 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_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
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_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

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.089
# start Validation Reply Form

#_vrf_PLAT242_lbo8me
#;
#PROBLEM: Check Low Ueq as Compared to Neighbors for C19
#RESPONSE: Pivot atom of a tertial-butyl group.
#;
# end Validation Reply Form

# Attachment 'Compound2_revised_B603169B.cif'

# start Validation Reply Form

data_lbo8etrev
_database_code_depnum_ccdc_archive 'CCDC 610530'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H116 Cu2 O18'
_chemical_formula_weight         1396.73

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.809(4)
_cell_length_b                   13.022(3)
_cell_length_c                   13.094(3)
_cell_angle_alpha                93.37(3)
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                92.58(3)
_cell_volume                     1994.6(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    239
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      19.21

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30961
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9135
_reflns_number_gt                4750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+1.3222P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9135
_refine_ls_number_parameters     446
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2479
_refine_ls_wR_factor_gt          0.2138
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.10568(5) 0.02642(5) -0.00892(5) 0.0334(2) Uani 1 1 d . . .
O11 O 0.0756(3) -0.0475(3) -0.1448(3) 0.0463(10) Uani 1 1 d . A .
O12 O -0.1074(3) -0.0926(3) -0.1303(3) 0.0465(10) Uani 1 1 d . . .
C18 C -0.0216(5) -0.0897(4) -0.1812(4) 0.0400(13) Uani 1 1 d . . .
C11 C -0.0353(5) -0.1364(4) -0.2881(4) 0.0425(13) Uani 1 1 d . A .
C12 C 0.0568(6) -0.1278(4) -0.3481(5) 0.0500(15) Uani 1 1 d . . .
C13 C 0.0424(6) -0.1683(5) -0.4497(5) 0.0601(17) Uani 1 1 d . A .
C14 C -0.0598(7) -0.2173(6) -0.4882(6) 0.078(2) Uani 1 1 d . . .
H14A H -0.0674 -0.2474 -0.5566 0.093 Uiso 1 1 calc R A .
C15 C -0.1533(7) -0.2253(6) -0.4326(6) 0.075(2) Uani 1 1 d . A .
C16 C -0.1397(6) -0.1862(5) -0.3290(5) 0.0541(16) Uani 1 1 d . . .
O17 O 0.1578(9) -0.0867(9) -0.3076(8) 0.069(3) Uani 0.40 1 d P A .
H17A H 0.1493 -0.0297 -0.2766 0.103 Uiso 0.40 1 calc PR . .
O17A O -0.2261(5) -0.2075(5) -0.2771(5) 0.0547(18) Uani 0.60 1 d P A .
H17B H -0.2293 -0.1606 -0.2307 0.082 Uiso 0.60 1 calc PR . .
C19 C 0.1398(8) -0.1637(6) -0.5152(6) 0.082(2) Uani 1 1 d . . .
C110 C 0.1939(13) -0.2573(12) -0.5262(12) 0.210(6) Uani 1 1 d U A .
H11A H 0.2254 -0.2773 -0.4582 0.316 Uiso 1 1 calc R . .
H11B H 0.2558 -0.2486 -0.5695 0.316 Uiso 1 1 calc R . .
H11C H 0.1383 -0.3110 -0.5585 0.316 Uiso 1 1 calc R . .
C111 C 0.2122(13) -0.0723(11) -0.4921(12) 0.203(6) Uani 1 1 d U A .
H11D H 0.2509 -0.0730 -0.4220 0.304 Uiso 1 1 calc R . .
H11E H 0.1661 -0.0117 -0.4976 0.304 Uiso 1 1 calc R . .
H11F H 0.2691 -0.0697 -0.5410 0.304 Uiso 1 1 calc R . .
C112 C 0.1044(13) -0.1400(12) -0.6249(11) 0.198(6) Uani 1 1 d U A .
H11G H 0.1716 -0.1373 -0.6624 0.296 Uiso 1 1 calc R . .
H11H H 0.0691 -0.0734 -0.6261 0.296 Uiso 1 1 calc R . .
H11I H 0.0494 -0.1940 -0.6577 0.296 Uiso 1 1 calc R . .
C113 C -0.2668(9) -0.2755(8) -0.4811(8) 0.105(3) Uani 1 1 d U . .
C114 C -0.3646(11) -0.2144(11) -0.4768(12) 0.184(5) Uani 1 1 d U A .
H11J H -0.3826 -0.2068 -0.4056 0.275 Uiso 1 1 calc R . .
H11K H -0.4299 -0.2484 -0.5206 0.275 Uiso 1 1 calc R . .
H11L H -0.3479 -0.1462 -0.5012 0.275 Uiso 1 1 calc R . .
C115 C -0.2716(11) -0.3807(9) -0.4807(11) 0.168(5) Uani 1 1 d U A .
H11M H -0.2712 -0.4010 -0.4098 0.253 Uiso 1 1 calc R . .
H11N H -0.2053 -0.4076 -0.5101 0.253 Uiso 1 1 calc R . .
H11O H -0.3417 -0.4088 -0.5220 0.253 Uiso 1 1 calc R . .
C116 C -0.2792(16) -0.2649(15) -0.5983(15) 0.260(9) Uani 1 1 d U A .
H11P H -0.3524 -0.2977 -0.6294 0.390 Uiso 1 1 calc R . .
H11Q H -0.2167 -0.2985 -0.6279 0.390 Uiso 1 1 calc R . .
H11R H -0.2766 -0.1918 -0.6123 0.390 Uiso 1 1 calc R . .
O21 O 0.0407(3) 0.1493(3) -0.0671(3) 0.0407(9) Uani 1 1 d . A .
O22 O -0.1416(3) 0.1047(3) -0.0530(3) 0.0491(10) Uani 1 1 d . . .
C28 C -0.0639(5) 0.1677(4) -0.0764(4) 0.0384(13) Uani 1 1 d . . .
C21 C -0.0992(4) 0.2669(4) -0.1167(4) 0.0363(12) Uani 1 1 d . A .
C22 C -0.0157(5) 0.3384(4) -0.1405(4) 0.0399(13) Uani 1 1 d . . .
C23 C -0.0457(5) 0.4353(4) -0.1728(4) 0.0469(14) Uani 1 1 d . A .
C24 C -0.1605(5) 0.4553(4) -0.1835(5) 0.0568(17) Uani 1 1 d . . .
H24A H -0.1809 0.5206 -0.2064 0.068 Uiso 1 1 calc R A .
C25 C -0.2489(5) 0.3870(4) -0.1633(5) 0.0541(16) Uani 1 1 d . A .
C26 C -0.2172(5) 0.2916(4) -0.1276(4) 0.0453(14) Uani 1 1 d . . .
O27 O 0.0974(9) 0.3139(8) -0.1438(9) 0.068(3) Uani 0.40 1 d P A .
H27A H 0.1073 0.2559 -0.1204 0.102 Uiso 0.40 1 calc PR . .
O27A O -0.3017(5) 0.2257(5) -0.1110(6) 0.0548(19) Uani 0.60 1 d P A .
H27B H -0.2744 0.1717 -0.0890 0.082 Uiso 0.60 1 calc PR . .
C29 C -0.3729(7) 0.4157(6) -0.1775(8) 0.085(3) Uani 1 1 d . . .
C210 C -0.4379(10) 0.3570(11) -0.2682(11) 0.186(6) Uani 1 1 d U A .
H21J H -0.5174 0.3767 -0.2750 0.279 Uiso 1 1 calc R . .
H21K H -0.4354 0.2830 -0.2586 0.279 Uiso 1 1 calc R . .
H21L H -0.4037 0.3726 -0.3307 0.279 Uiso 1 1 calc R . .
C211 C -0.3838(11) 0.5292(10) -0.1831(14) 0.219(7) Uani 1 1 d U A .
H21M H -0.4648 0.5443 -0.1917 0.329 Uiso 1 1 calc R . .
H21N H -0.3475 0.5528 -0.2419 0.329 Uiso 1 1 calc R . .
H21O H -0.3464 0.5649 -0.1194 0.329 Uiso 1 1 calc R . .
C212 C -0.4293(10) 0.3969(12) -0.0814(11) 0.181(5) Uani 1 1 d U A .
H21P H -0.5091 0.4156 -0.0919 0.271 Uiso 1 1 calc R . .
H21Q H -0.3890 0.4390 -0.0229 0.271 Uiso 1 1 calc R . .
H21R H -0.4263 0.3239 -0.0674 0.271 Uiso 1 1 calc R . .
C213 C 0.0448(6) 0.5170(4) -0.1978(5) 0.0556(16) Uani 1 1 d . . .
C214 C 0.1553(10) 0.4991(9) -0.1518(11) 0.171(5) Uani 1 1 d U A .
H21A H 0.2094 0.5526 -0.1697 0.257 Uiso 1 1 calc R . .
H21B H 0.1775 0.4314 -0.1770 0.257 Uiso 1 1 calc R . .
H21C H 0.1559 0.5009 -0.0768 0.257 Uiso 1 1 calc R . .
C215 C 0.0195(10) 0.6199(7) -0.1541(10) 0.153(5) Uani 1 1 d U A .
H21D H 0.0769 0.6713 -0.1704 0.229 Uiso 1 1 calc R . .
H21E H 0.0213 0.6186 -0.0792 0.229 Uiso 1 1 calc R . .
H21F H -0.0563 0.6380 -0.1839 0.229 Uiso 1 1 calc R . .
C216 C 0.0346(12) 0.5251(9) -0.3132(8) 0.171(5) Uani 1 1 d U A .
H21G H 0.0913 0.5768 -0.3299 0.256 Uiso 1 1 calc R . .
H21H H -0.0421 0.5456 -0.3376 0.256 Uiso 1 1 calc R . .
H21I H 0.0479 0.4582 -0.3468 0.256 Uiso 1 1 calc R . .
O1 O 0.2831(3) 0.0619(3) -0.0222(3) 0.0479(10) Uani 1 1 d G A 1
H1A H 0.3227 0.0517 0.0333 0.072 Uiso 1 1 d G A 1
C2 C 0.3230(6) 0.1582(6) -0.0570(7) 0.084(3) Uani 1 1 d D A 1
H2A H 0.4047 0.1544 -0.0664 0.101 Uiso 0.60 1 calc PR A 1
H2B H 0.2807 0.1687 -0.1250 0.101 Uiso 0.60 1 calc PR A 1
C3 C 0.3101(12) 0.2430(9) 0.0103(11) 0.090(4) Uani 0.60 1 d PDU A 1
H3A H 0.3368 0.3060 -0.0189 0.135 Uiso 0.60 1 calc PR A 1
H3B H 0.3550 0.2350 0.0767 0.135 Uiso 0.60 1 calc PR A 1
H3C H 0.2294 0.2473 0.0203 0.135 Uiso 0.60 1 calc PR A 1
H2C H 0.2964 0.2155 -0.0147 0.097 Uiso 0.40 1 d P B 2
H2D H 0.4078 0.1625 -0.0472 0.097 Uiso 0.40 1 d P C 2
C3A C 0.2851(15) 0.1668(15) -0.1629(11) 0.078(5) Uani 0.40 1 d PDU D 3
H3E H 0.3145 0.2366 -0.1807 0.117 Uiso 0.40 1 d P E 3
H3F H 0.2023 0.1659 -0.1712 0.117 Uiso 0.40 1 d P F 3
H3G H 0.3146 0.1145 -0.2036 0.117 Uiso 0.40 1 d P G 3
O3 O 0.3669(6) -0.0949(5) -0.1408(7) 0.134(3) Uani 1 1 d . . .
H3D H 0.3232 -0.0592 -0.1088 0.200 Uiso 1 1 calc R . .
C4 C 0.3281(10) -0.1958(9) -0.1477(10) 0.138(4) Uani 1 1 d U . .
H4A H 0.2486 -0.2007 -0.1818 0.166 Uiso 1 1 calc R . .
H4B H 0.3264 -0.2189 -0.0772 0.166 Uiso 1 1 calc R . .
C5 C 0.3947(8) -0.2651(6) -0.2033(9) 0.118(3) Uani 1 1 d . . .
H5A H 0.3606 -0.3353 -0.2053 0.177 Uiso 1 1 calc R . .
H5B H 0.4728 -0.2631 -0.1687 0.177 Uiso 1 1 calc R . .
H5C H 0.3959 -0.2439 -0.2738 0.177 Uiso 1 1 calc R . .
O5 O 0.4233(5) 0.0201(5) 0.1489(6) 0.123(2) Uani 1 1 d . . .
H5D H 0.4917 0.0426 0.1553 0.185 Uiso 1 1 calc R . .
C6 C 0.3919(9) -0.0012(9) 0.2454(9) 0.126(4) Uani 1 1 d U . .
H6A H 0.3620 0.0621 0.2756 0.151 Uiso 1 1 calc R . .
H6B H 0.3281 -0.0541 0.2348 0.151 Uiso 1 1 calc R . .
C7 C 0.4754(8) -0.0351(8) 0.3176(7) 0.113(3) Uani 1 1 d . . .
H7A H 0.4418 -0.0496 0.3806 0.170 Uiso 1 1 calc R . .
H7B H 0.5370 0.0184 0.3334 0.170 Uiso 1 1 calc R . .
H7C H 0.5062 -0.0980 0.2895 0.170 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0251(3) 0.0382(4) 0.0372(4) 0.0072(3) 0.0043(3) -0.0028(2)
O11 0.042(2) 0.053(2) 0.044(2) -0.0030(19) 0.0121(19) -0.0067(18)
O12 0.037(2) 0.069(3) 0.034(2) 0.0048(19) 0.0061(18) -0.0094(18)
C18 0.047(3) 0.034(3) 0.038(3) 0.007(2) 0.001(3) -0.001(2)
C11 0.051(4) 0.042(3) 0.034(3) 0.008(3) 0.004(3) -0.002(3)
C12 0.066(4) 0.043(3) 0.042(4) 0.007(3) 0.009(3) 0.000(3)
C13 0.080(5) 0.063(4) 0.036(4) -0.001(3) 0.008(4) -0.002(4)
C14 0.088(6) 0.092(6) 0.048(5) -0.008(4) -0.007(4) 0.000(5)
C15 0.070(5) 0.074(5) 0.072(6) -0.003(4) -0.024(4) 0.002(4)
C16 0.064(4) 0.057(4) 0.038(4) 0.003(3) -0.009(3) -0.001(3)
O17 0.062(7) 0.101(9) 0.041(7) -0.004(6) 0.014(6) -0.026(6)
O17A 0.038(4) 0.080(5) 0.042(4) -0.006(4) -0.002(3) -0.016(3)
C19 0.117(7) 0.083(5) 0.049(5) -0.006(4) 0.030(5) -0.002(5)
C110 0.197(10) 0.215(10) 0.248(10) 0.038(8) 0.127(8) 0.040(8)
C111 0.200(9) 0.230(10) 0.191(9) -0.038(8) 0.130(8) -0.052(8)
C112 0.209(10) 0.258(11) 0.135(9) 0.030(8) 0.045(8) 0.014(8)
C113 0.100(6) 0.114(6) 0.089(6) -0.018(5) -0.030(5) 0.002(5)
C114 0.131(8) 0.188(9) 0.214(10) -0.049(8) -0.023(7) 0.009(7)
C115 0.143(8) 0.126(7) 0.214(10) -0.022(7) -0.045(7) -0.033(6)
C116 0.242(12) 0.296(13) 0.230(12) 0.012(9) -0.013(9) -0.019(9)
O21 0.031(2) 0.040(2) 0.053(3) 0.0146(18) 0.0052(17) 0.0013(15)
O22 0.032(2) 0.045(2) 0.072(3) 0.027(2) 0.0039(19) 0.0015(17)
C28 0.044(3) 0.037(3) 0.034(3) 0.006(2) -0.001(3) 0.000(2)
C21 0.036(3) 0.033(3) 0.040(3) 0.004(2) 0.004(2) -0.002(2)
C22 0.048(3) 0.031(3) 0.039(3) 0.000(2) -0.001(3) 0.000(2)
C23 0.067(4) 0.034(3) 0.039(3) -0.002(3) 0.006(3) 0.000(3)
C24 0.061(4) 0.038(3) 0.074(5) 0.013(3) 0.012(4) 0.014(3)
C25 0.058(4) 0.046(4) 0.059(4) 0.002(3) 0.004(3) 0.018(3)
C26 0.050(4) 0.043(3) 0.043(4) 0.000(3) 0.003(3) 0.005(3)
O27 0.059(7) 0.051(6) 0.099(10) 0.022(6) 0.020(6) -0.002(5)
O27A 0.027(3) 0.050(4) 0.088(6) 0.027(4) -0.003(3) 0.002(3)
C29 0.075(5) 0.061(5) 0.124(8) 0.023(5) 0.017(5) 0.028(4)
C210 0.109(8) 0.243(12) 0.191(11) -0.045(10) -0.041(8) 0.080(8)
C211 0.145(10) 0.165(10) 0.358(15) 0.037(10) 0.032(10) 0.094(8)
C212 0.104(8) 0.262(12) 0.191(11) 0.037(10) 0.047(8) 0.056(8)
C213 0.073(5) 0.034(3) 0.057(4) 0.003(3) -0.003(3) -0.007(3)
C214 0.134(8) 0.145(7) 0.229(9) 0.103(7) -0.022(7) -0.058(6)
C215 0.184(10) 0.066(5) 0.209(11) -0.023(6) 0.061(8) -0.042(6)
C216 0.219(11) 0.175(9) 0.118(8) 0.019(7) 0.061(8) -0.107(8)
O1 0.031(2) 0.059(2) 0.055(3) 0.013(2) 0.0074(19) -0.0077(18)
C2 0.051(4) 0.071(5) 0.135(8) 0.043(5) 0.020(5) -0.014(4)
C3 0.089(9) 0.056(7) 0.121(10) -0.005(7) 0.004(8) -0.006(6)
C3A 0.073(10) 0.107(11) 0.066(10) 0.043(9) 0.036(8) 0.019(9)
O3 0.105(5) 0.107(5) 0.206(8) -0.001(5) 0.098(5) 0.016(4)
C4 0.118(8) 0.127(8) 0.184(10) 0.036(8) 0.054(7) 0.035(7)
C5 0.110(7) 0.078(6) 0.167(10) -0.007(6) 0.020(7) 0.019(5)
O5 0.071(4) 0.171(6) 0.122(6) 0.060(5) -0.032(4) -0.022(4)
C6 0.103(7) 0.169(9) 0.106(8) -0.017(7) 0.009(6) 0.040(7)
C7 0.103(7) 0.157(9) 0.083(7) 0.038(6) -0.001(6) 0.037(6)

_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 O11 1.961(4) . ?
Cu1 O21 1.962(3) . ?
Cu1 O12 1.968(4) 2 ?
Cu1 O22 1.976(3) 2 ?
Cu1 O1 2.154(4) . ?
Cu1 Cu1 2.5988(14) 2 ?
O11 C18 1.278(6) . ?
O12 C18 1.275(6) . ?
O12 Cu1 1.968(4) 2 ?
C18 C11 1.482(8) . ?
C11 C16 1.403(8) . ?
C11 C12 1.416(8) . ?
C12 O17 1.325(12) . ?
C12 C13 1.391(8) . ?
C13 C14 1.370(10) . ?
C13 C19 1.511(10) . ?
C14 C15 1.392(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.410(9) . ?
C15 C113 1.519(12) . ?
C16 O17A 1.316(9) . ?
O17 H17A 0.8400 . ?
O17A H17B 0.8400 . ?
C19 C110 1.408(14) . ?
C19 C111 1.431(14) . ?
C19 C112 1.504(14) . ?
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 C115 1.369(13) . ?
C113 C114 1.436(14) . ?
C113 C116 1.540(19) . ?
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 1.263(6) . ?
O22 C28 1.279(6) . ?
O22 Cu1 1.976(3) 2 ?
C28 C21 1.482(7) . ?
C21 C22 1.399(7) . ?
C21 C26 1.438(7) . ?
C22 O27 1.391(11) . ?
C22 C23 1.402(7) . ?
C23 C24 1.385(8) . ?
C23 C213 1.548(8) . ?
C24 C25 1.399(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.405(7) . ?
C25 C29 1.521(9) . ?
C26 O27A 1.332(8) . ?
O27 H27A 0.8400 . ?
O27A H27B 0.8400 . ?
C29 C210 1.490(14) . ?
C29 C211 1.494(13) . ?
C29 C212 1.516(14) . ?
C210 H21J 0.9800 . ?
C210 H21K 0.9800 . ?
C210 H21L 0.9800 . ?
C211 H21M 0.9800 . ?
C211 H21N 0.9800 . ?
C211 H21O 0.9800 . ?
C212 H21P 0.9800 . ?
C212 H21Q 0.9800 . ?
C212 H21R 0.9800 . ?
C213 C214 1.409(12) . ?
C213 C215 1.482(10) . ?
C213 C216 1.513(11) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
O1 C2 1.436(7) . ?
O1 H1A 0.8399 . ?
C2 C3 1.397(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9874 . ?
C2 H2D 0.9939 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H2C 0.4796 . ?
C3A H3E 1.0078 . ?
C3A H3F 0.9719 . ?
C3A H3G 0.9431 . ?
O3 C4 1.366(12) . ?
O3 H3D 0.8400 . ?
C4 C5 1.442(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O5 C6 1.395(11) . ?
O5 H5D 0.8400 . ?
C6 C7 1.393(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
O11 Cu1 O21 89.68(16) . . ?
O11 Cu1 O12 169.66(14) . 2 ?
O21 Cu1 O12 89.57(16) . 2 ?
O11 Cu1 O22 89.64(17) . 2 ?
O21 Cu1 O22 169.39(13) . 2 ?
O12 Cu1 O22 89.20(17) 2 2 ?
O11 Cu1 O1 94.49(16) . . ?
O21 Cu1 O1 99.10(14) . . ?
O12 Cu1 O1 95.81(16) 2 . ?
O22 Cu1 O1 91.51(15) 2 . ?
O11 Cu1 Cu1 84.76(11) . 2 ?
O21 Cu1 Cu1 83.86(11) . 2 ?
O12 Cu1 Cu1 84.90(11) 2 2 ?
O22 Cu1 Cu1 85.54(11) 2 2 ?
O1 Cu1 Cu1 176.95(11) . 2 ?
C18 O11 Cu1 123.7(3) . . ?
C18 O12 Cu1 123.3(4) . 2 ?
O12 C18 O11 123.2(5) . . ?
O12 C18 C11 118.5(5) . . ?
O11 C18 C11 118.4(5) . . ?
C16 C11 C12 121.1(6) . . ?
C16 C11 C18 119.7(5) . . ?
C12 C11 C18 119.2(5) . . ?
O17 C12 C13 119.6(7) . . ?
O17 C12 C11 121.2(7) . . ?
C13 C12 C11 119.2(6) . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 C19 120.1(7) . . ?
C12 C13 C19 120.8(7) . . ?
C13 C14 C15 123.6(7) . . ?
C13 C14 H14A 118.2 . . ?
C15 C14 H14A 118.2 . . ?
C14 C15 C16 118.2(7) . . ?
C14 C15 C113 121.4(8) . . ?
C16 C15 C113 120.4(8) . . ?
O17A C16 C11 125.7(6) . . ?
O17A C16 C15 115.2(6) . . ?
C11 C16 C15 118.9(6) . . ?
C12 O17 H17A 109.5 . . ?
C16 O17A H17B 109.5 . . ?
C110 C19 C111 116.8(11) . . ?
C110 C19 C112 102.9(10) . . ?
C111 C19 C112 94.4(10) . . ?
C110 C19 C13 114.0(8) . . ?
C111 C19 C13 112.6(7) . . ?
C112 C19 C13 113.9(9) . . ?
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 . . ?
C115 C113 C114 123.6(12) . . ?
C115 C113 C15 113.5(9) . . ?
C114 C113 C15 116.2(9) . . ?
C115 C113 C116 99.0(11) . . ?
C114 C113 C116 88.0(11) . . ?
C15 C113 C116 109.7(11) . . ?
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 125.2(3) . . ?
C28 O22 Cu1 122.2(3) . 2 ?
O21 C28 O22 123.1(5) . . ?
O21 C28 C21 118.9(4) . . ?
O22 C28 C21 118.0(5) . . ?
C22 C21 C26 120.0(5) . . ?
C22 C21 C28 119.2(5) . . ?
C26 C21 C28 120.8(5) . . ?
O27 C22 C21 122.3(6) . . ?
O27 C22 C23 116.9(6) . . ?
C21 C22 C23 120.5(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C213 120.7(5) . . ?
C22 C23 C213 121.8(5) . . ?
C23 C24 C25 125.2(5) . . ?
C23 C24 H24A 117.4 . . ?
C25 C24 H24A 117.4 . . ?
C24 C25 C26 116.7(5) . . ?
C24 C25 C29 121.5(5) . . ?
C26 C25 C29 121.8(6) . . ?
O27A C26 C25 116.5(5) . . ?
O27A C26 C21 123.3(5) . . ?
C25 C26 C21 120.1(5) . . ?
C22 O27 H27A 109.5 . . ?
C26 O27A H27B 109.5 . . ?
C210 C29 C211 111.7(10) . . ?
C210 C29 C212 109.9(10) . . ?
C211 C29 C212 100.8(10) . . ?
C210 C29 C25 111.4(7) . . ?
C211 C29 C25 112.2(8) . . ?
C212 C29 C25 110.5(7) . . ?
C29 C210 H21J 109.5 . . ?
C29 C210 H21K 109.5 . . ?
H21J C210 H21K 109.5 . . ?
C29 C210 H21L 109.5 . . ?
H21J C210 H21L 109.5 . . ?
H21K C210 H21L 109.5 . . ?
C29 C211 H21M 109.5 . . ?
C29 C211 H21N 109.5 . . ?
H21M C211 H21N 109.5 . . ?
C29 C211 H21O 109.5 . . ?
H21M C211 H21O 109.5 . . ?
H21N C211 H21O 109.5 . . ?
C29 C212 H21P 109.5 . . ?
C29 C212 H21Q 109.5 . . ?
H21P C212 H21Q 109.5 . . ?
C29 C212 H21R 109.5 . . ?
H21P C212 H21R 109.5 . . ?
H21Q C212 H21R 109.5 . . ?
C214 C213 C215 105.1(9) . . ?
C214 C213 C216 114.8(9) . . ?
C215 C213 C216 105.6(8) . . ?
C214 C213 C23 112.5(6) . . ?
C215 C213 C23 109.8(6) . . ?
C216 C213 C23 108.7(6) . . ?
C213 C214 H21A 109.5 . . ?
C213 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C213 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C213 C215 H21D 109.5 . . ?
C213 C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
C213 C215 H21F 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C213 C216 H21G 109.5 . . ?
C213 C216 H21H 109.5 . . ?
H21G C216 H21H 109.5 . . ?
C213 C216 H21I 109.5 . . ?
H21G C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
C2 O1 Cu1 122.4(4) . . ?
Cu1 O1 H1A 109.7 . . ?
C3 C2 O1 113.7(8) . . ?
C3 C2 H2A 108.8 . . ?
O1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
O1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2C 12.2 . . ?
O1 C2 H2C 109.4 . . ?
H2A C2 H2C 120.7 . . ?
H2B C2 H2C 100.7 . . ?
C3 C2 H2D 95.6 . . ?
O1 C2 H2D 108.9 . . ?
H2A C2 H2D 15.4 . . ?
H2B C2 H2D 120.7 . . ?
H2C C2 H2D 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H2C 25.9 . . ?
H3A C3 H2C 114.7 . . ?
H3B C3 H2C 125.6 . . ?
H3C C3 H2C 84.3 . . ?
H3E C3A H3F 107.9 . . ?
H3E C3A H3G 110.2 . . ?
H3F C3A H3G 113.4 . . ?
C4 O3 H3D 109.5 . . ?
O3 C4 C5 114.9(9) . . ?
O3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
O3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O5 H5D 109.5 . . ?
C7 C6 O5 117.7(8) . . ?
C7 C6 H6A 107.9 . . ?
O5 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
O5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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 H1A O5 0.84 1.89 2.729(7) 173.3 .
O3 H3D O1 0.84 1.99 2.778(7) 155.0 .
O5 H5D O3 0.84 1.81 2.637(8) 168.0 2_655

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.094

#_vrf_PLAT220_lbo8etrev
#;
#PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.14 Ratio
#RESPONSE: Disorderd ligand
#;
#_vrf_PLAT222_lbo8etrev
#;
#PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.74 Ratio
#RESPONSE: Disorderd ligand
#;
#_vrf_PLAT242_lbo8etrev
#;
#PROBLEM: Check Low Ueq as Compared to Neighbors for C19
#RESPONSE: Disorderd ligand
#;
# end Validation Reply Form