# 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
#  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.
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data_compound(1)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Yttrium carboxylate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 N0 O15 Y2'
_chemical_formula_weight         808.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   21.625(3)
_cell_length_b                   10.0060(13)
_cell_length_c                   14.0570(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.401(7)
_cell_angle_gamma                90.00
_cell_volume                     3040.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7009
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      27.63

_exptl_crystal_description       'Brick shaped'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_T_max  0.7732
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27938
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.63
_reflns_number_total             7009
_reflns_number_gt                4658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7009
_refine_ls_number_parameters     448
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
Y1 Y 0.249283(15) 0.75300(3) 0.02660(2) 0.02144(10) Uani 1 1 d . . .
Y2 Y 0.258864(15) 0.56526(3) 0.27214(2) 0.02143(10) Uani 1 1 d . . .
O1 O 0.28471(13) 0.5773(3) -0.07040(19) 0.0420(7) Uani 1 1 d . . .
O2 O 0.30985(11) 0.7638(3) -0.1383(2) 0.0380(7) Uani 1 1 d . . .
O3 O 0.67759(12) 0.3201(3) -0.13399(19) 0.0432(8) Uani 1 1 d . . .
O4 O 0.64000(14) 0.4852(3) -0.2150(2) 0.0561(9) Uani 1 1 d . . .
O5 O 0.21175(14) 0.7642(3) 0.2283(3) 0.0776(12) Uani 1 1 d . . .
O6 O 0.19019(13) 0.9004(3) 0.1143(2) 0.0538(9) Uani 1 1 d . . .
O7 O -0.15067(13) 1.0161(3) 0.2002(2) 0.0634(10) Uani 1 1 d . . .
O8 O -0.19869(10) 1.1248(3) 0.08897(17) 0.0324(6) Uani 1 1 d . . .
O9 O 0.31041(13) 0.9339(3) 0.03400(18) 0.0447(8) Uani 1 1 d . . .
O10 O 0.30857(11) 1.0462(2) -0.10196(17) 0.0321(6) Uani 1 1 d . . .
O11 O 0.15705(11) 0.6333(3) 0.0090(2) 0.0440(8) Uani 1 1 d . . .
O12 O 0.21777(11) 0.5406(3) 0.11471(17) 0.0366(7) Uani 1 1 d . . .
O13 O 0.25103(18) 0.3328(3) 0.2475(2) 0.0676(11) Uani 1 1 d D . .
C1 C 0.30836(16) 0.6383(4) -0.1386(3) 0.0293(9) Uani 1 1 d . . .
C2 C 0.33740(17) 0.5596(4) -0.2176(2) 0.0323(9) Uani 1 1 d . . .
H2A H 0.3386 0.6136 -0.2748 0.039 Uiso 1 1 calc R . .
H2B H 0.3129 0.4804 -0.2315 0.039 Uiso 1 1 calc R . .
C3 C 0.40240(17) 0.5194(4) -0.1872(2) 0.0281(9) Uani 1 1 d . . .
C4 C 0.41672(19) 0.3873(4) -0.1697(3) 0.0406(10) Uani 1 1 d . . .
H4 H 0.3870 0.3212 -0.1794 0.049 Uiso 1 1 calc R . .
C5 C 0.4756(2) 0.3536(5) -0.1378(3) 0.0526(13) Uani 1 1 d . . .
H5 H 0.4846 0.2643 -0.1256 0.063 Uiso 1 1 calc R . .
C6 C 0.52089(18) 0.4471(5) -0.1235(3) 0.0464(12) Uani 1 1 d . . .
C7 C 0.50670(19) 0.5777(4) -0.1436(3) 0.0468(12) Uani 1 1 d . . .
H7 H 0.5370 0.6429 -0.1357 0.056 Uiso 1 1 calc R . .
C8 C 0.44806(18) 0.6142(4) -0.1752(3) 0.0383(10) Uani 1 1 d . . .
H8 H 0.4394 0.7034 -0.1886 0.046 Uiso 1 1 calc R . .
C9 C 0.58317(19) 0.4070(6) -0.0817(3) 0.0707(17) Uani 1 1 d . . .
H9A H 0.5937 0.4682 -0.0302 0.085 Uiso 1 1 calc R . .
H9B H 0.5793 0.3186 -0.0541 0.085 Uiso 1 1 calc R . .
C10 C 0.63557(17) 0.4048(4) -0.1489(3) 0.0347(10) Uani 1 1 d . . .
C11 C 0.18247(16) 0.8616(4) 0.1970(3) 0.0313(9) Uani 1 1 d . . .
C12 C 0.13957(17) 0.9362(4) 0.2591(3) 0.0405(11) Uani 1 1 d . . .
H12A H 0.1603 1.0158 0.2830 0.049 Uiso 1 1 calc R . .
H12B H 0.1297 0.8808 0.3133 0.049 Uiso 1 1 calc R . .
C13 C 0.08020(16) 0.9765(4) 0.2076(2) 0.0269(9) Uani 1 1 d . . .
C14 C 0.03773(18) 0.8807(4) 0.1798(3) 0.0354(10) Uani 1 1 d . . .
H14 H 0.0465 0.7911 0.1915 0.042 Uiso 1 1 calc R . .
C15 C -0.01765(18) 0.9151(4) 0.1350(3) 0.0361(10) Uani 1 1 d . . .
H15 H -0.0457 0.8487 0.1172 0.043 Uiso 1 1 calc R . .
C16 C -0.03154(16) 1.0473(4) 0.1165(2) 0.0315(9) Uani 1 1 d . . .
C17 C 0.01135(17) 1.1423(4) 0.1424(3) 0.0348(10) Uani 1 1 d . . .
H17 H 0.0034 1.2317 0.1287 0.042 Uiso 1 1 calc R . .
C18 C 0.06648(17) 1.1072(4) 0.1886(3) 0.0319(9) Uani 1 1 d . . .
H18 H 0.0944 1.1736 0.2069 0.038 Uiso 1 1 calc R . .
C19 C -0.09120(16) 1.0868(4) 0.0658(3) 0.0427(11) Uani 1 1 d . . .
H19A H -0.0876 1.1791 0.0454 0.051 Uiso 1 1 calc R . .
H19B H -0.0960 1.0324 0.0090 0.051 Uiso 1 1 calc R . .
C20 C -0.14880(17) 1.0736(4) 0.1223(3) 0.0319(9) Uani 1 1 d . . .
C21 C 0.32784(17) 1.0255(3) -0.0190(3) 0.0261(8) Uani 1 1 d . . .
C22 C 0.37804(16) 1.1166(4) 0.0216(3) 0.0317(9) Uani 1 1 d . . .
H22A H 0.3766 1.2018 -0.0114 0.038 Uiso 1 1 calc R . .
H22B H 0.3708 1.1330 0.0884 0.038 Uiso 1 1 calc R . .
C23 C 0.44095(16) 1.0541(3) 0.0109(3) 0.0267(8) Uani 1 1 d . . .
C24 C 0.45888(18) 1.0028(4) -0.0765(3) 0.0330(9) Uani 1 1 d . . .
H24 H 0.4313 1.0049 -0.1284 0.040 Uiso 1 1 calc R . .
C25 C 0.48300(18) 1.0509(4) 0.0867(3) 0.0371(10) Uani 1 1 d . . .
H25 H 0.4719 1.0854 0.1453 0.045 Uiso 1 1 calc R . .
C26 C 0.16673(16) 0.5428(4) 0.0687(2) 0.0248(8) Uani 1 1 d . . .
C27 C 0.11968(16) 0.4365(4) 0.0839(3) 0.0329(9) Uani 1 1 d . . .
H27A H 0.1155 0.4229 0.1518 0.039 Uiso 1 1 calc R . .
H27B H 0.1345 0.3535 0.0570 0.039 Uiso 1 1 calc R . .
C28 C 0.05743(17) 0.4674(3) 0.0408(3) 0.0279(9) Uani 1 1 d . . .
C29 C 0.04385(17) 0.4413(3) -0.0544(3) 0.0307(9) Uani 1 1 d . . .
H29 H 0.0737 0.4016 -0.0917 0.037 Uiso 1 1 calc R . .
C30 C 0.01269(17) 0.5271(4) 0.0945(3) 0.0305(9) Uani 1 1 d . . .
H30 H 0.0209 0.5461 0.1584 0.037 Uiso 1 1 calc R . .
O100 O 0.2390(3) 0.3169(4) -0.0874(3) 0.0937(15) Uani 1 1 d D . .
O200 O 0.2215(3) 0.1777(4) 0.0932(3) 0.0777(12) Uani 1 1 d D . .
H13A H 0.239(2) 0.281(4) 0.194(2) 0.10(2) Uiso 1 1 d D . .
H13B H 0.247(3) 0.277(5) 0.302(3) 0.12(2) Uiso 1 1 d D . .
H101 H 0.249(2) 0.399(2) -0.084(4) 0.09(2) Uiso 1 1 d D . .
H102 H 0.240(3) 0.274(6) -0.036(3) 0.17(4) Uiso 1 1 d D . .
H201 H 0.245(3) 0.113(5) 0.106(6) 0.17(4) Uiso 1 1 d D . .
H202 H 0.195(2) 0.124(6) 0.073(5) 0.13(3) Uiso 1 1 d D . .


_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
Y1 O9 2.242(3) . ?
Y1 O3 2.280(2) 3_665 ?
Y1 O8 2.290(2) 3_575 ?
Y1 O6 2.325(3) . ?
Y1 O11 2.334(2) . ?
Y1 O1 2.364(2) . ?
Y1 O12 2.560(3) . ?
Y1 O2 2.693(3) . ?
Y1 C26 2.831(4) . ?
Y1 C1 2.914(4) . ?
Y1 C11 3.029(4) . ?
Y1 Y2 3.9306(6) . ?
Y2 O5 2.312(3) . ?
Y2 O10 2.332(2) 4_576 ?
Y2 O13 2.357(3) . ?
Y2 O12 2.377(2) . ?
Y2 O2 2.379(3) 4_576 ?
Y2 O4 2.402(3) 3_665 ?
Y2 O7 2.432(3) 2_545 ?
Y2 O8 2.446(2) 2_545 ?
Y2 O3 2.666(3) 3_665 ?
Y2 C20 2.837(4) 2_545 ?
Y2 C10 2.915(4) 3_665 ?
O1 C1 1.256(4) . ?
O2 C1 1.257(4) . ?
O2 Y2 2.379(3) 4_575 ?
O3 C10 1.257(4) . ?
O3 Y1 2.280(2) 3_665 ?
O3 Y2 2.666(3) 3_665 ?
O4 C10 1.234(4) . ?
O4 Y2 2.402(3) 3_665 ?
O5 C11 1.238(4) . ?
O6 C11 1.241(5) . ?
O7 C20 1.238(4) . ?
O7 Y2 2.432(3) 2 ?
O8 C20 1.273(4) . ?
O8 Y1 2.290(2) 3_575 ?
O8 Y2 2.446(2) 2 ?
O9 C21 1.245(4) . ?
O10 C21 1.246(4) . ?
O10 Y2 2.332(2) 4_575 ?
O11 C26 1.249(4) . ?
O12 C26 1.265(4) . ?
C1 C2 1.510(5) . ?
C2 C3 1.513(5) . ?
C3 C8 1.376(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.366(6) . ?
C6 C7 1.370(5) . ?
C6 C9 1.510(5) . ?
C7 C8 1.383(5) . ?
C9 C10 1.494(6) . ?
C10 Y2 2.915(4) 3_665 ?
C11 C12 1.490(5) . ?
C12 C13 1.513(5) . ?
C13 C18 1.366(5) . ?
C13 C14 1.377(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.380(5) . ?
C16 C17 1.371(5) . ?
C16 C19 1.511(5) . ?
C17 C18 1.389(5) . ?
C19 C20 1.500(5) . ?
C20 Y2 2.837(4) 2 ?
C21 C22 1.518(5) . ?
C22 C23 1.508(5) . ?
C23 C25 1.385(5) . ?
C23 C24 1.395(5) . ?
C24 C25 1.378(5) 3_675 ?
C25 C24 1.378(5) 3_675 ?
C26 C27 1.491(5) . ?
C27 C28 1.495(5) . ?
C28 C30 1.378(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.371(5) 3_565 ?
C30 C29 1.371(5) 3_565 ?

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
O9 Y1 O3 80.19(10) . 3_665 ?
O9 Y1 O8 82.70(9) . 3_575 ?
O3 Y1 O8 162.29(9) 3_665 3_575 ?
O9 Y1 O6 78.13(11) . . ?
O3 Y1 O6 103.50(10) 3_665 . ?
O8 Y1 O6 77.20(10) 3_575 . ?
O9 Y1 O11 156.96(10) . . ?
O3 Y1 O11 118.86(9) 3_665 . ?
O8 Y1 O11 78.85(9) 3_575 . ?
O6 Y1 O11 84.40(11) . . ?
O9 Y1 O1 115.34(10) . . ?
O3 Y1 O1 85.07(9) 3_665 . ?
O8 Y1 O1 98.27(10) 3_575 . ?
O6 Y1 O1 165.42(10) . . ?
O11 Y1 O1 81.11(10) . . ?
O9 Y1 O12 144.21(8) . . ?
O3 Y1 O12 66.55(9) 3_665 . ?
O8 Y1 O12 131.15(8) 3_575 . ?
O6 Y1 O12 96.53(10) . . ?
O11 Y1 O12 52.31(8) . . ?
O1 Y1 O12 75.86(9) . . ?
O9 Y1 O2 73.07(9) . . ?
O3 Y1 O2 103.82(9) 3_665 . ?
O8 Y1 O2 66.53(8) 3_575 . ?
O6 Y1 O2 135.76(10) . . ?
O11 Y1 O2 111.21(9) . . ?
O1 Y1 O2 50.35(8) . . ?
O12 Y1 O2 126.20(8) . . ?
O9 Y1 C26 164.61(10) . . ?
O3 Y1 C26 93.09(10) 3_665 . ?
O8 Y1 C26 104.62(9) 3_575 . ?
O6 Y1 C26 90.16(11) . . ?
O11 Y1 C26 25.77(9) . . ?
O1 Y1 C26 77.47(10) . . ?
O12 Y1 C26 26.54(8) . . ?
O2 Y1 C26 122.18(9) . . ?
O9 Y1 C1 94.91(11) . . ?
O3 Y1 C1 95.22(10) 3_665 . ?
O8 Y1 C1 81.72(10) 3_575 . ?
O6 Y1 C1 158.45(11) . . ?
O11 Y1 C1 95.95(11) . . ?
O1 Y1 C1 24.85(10) . . ?
O12 Y1 C1 100.70(10) . . ?
O2 Y1 C1 25.51(9) . . ?
C26 Y1 C1 99.50(11) . . ?
O9 Y1 C11 88.04(10) . . ?
O3 Y1 C11 85.87(10) 3_665 . ?
O8 Y1 C11 98.09(10) 3_575 . ?
O6 Y1 C11 22.19(10) . . ?
O11 Y1 C11 81.08(10) . . ?
O1 Y1 C11 152.94(10) . . ?
O12 Y1 C11 77.14(10) . . ?
O2 Y1 C11 156.63(9) . . ?
C26 Y1 C11 77.62(10) . . ?
C1 Y1 C11 176.99(10) . . ?
O9 Y1 Y2 109.07(6) . . ?
O3 Y1 Y2 40.93(7) 3_665 . ?
O8 Y1 Y2 153.14(6) 3_575 . ?
O6 Y1 Y2 81.68(8) . . ?
O11 Y1 Y2 82.78(6) . . ?
O1 Y1 Y2 98.06(7) . . ?
O12 Y1 Y2 35.66(5) . . ?
O2 Y1 Y2 139.37(5) . . ?
C26 Y1 Y2 58.74(7) . . ?
C1 Y1 Y2 119.80(8) . . ?
C11 Y1 Y2 59.53(8) . . ?
O5 Y2 O10 143.66(12) . 4_576 ?
O5 Y2 O13 141.31(12) . . ?
O10 Y2 O13 70.72(10) 4_576 . ?
O5 Y2 O12 71.89(12) . . ?
O10 Y2 O12 144.27(9) 4_576 . ?
O13 Y2 O12 74.75(10) . . ?
O5 Y2 O2 73.59(10) . 4_576 ?
O10 Y2 O2 75.11(9) 4_576 4_576 ?
O13 Y2 O2 144.89(10) . 4_576 ?
O12 Y2 O2 136.48(9) . 4_576 ?
O5 Y2 O4 119.39(12) . 3_665 ?
O10 Y2 O4 75.32(9) 4_576 3_665 ?
O13 Y2 O4 78.82(13) . 3_665 ?
O12 Y2 O4 89.40(10) . 3_665 ?
O2 Y2 O4 85.08(10) 4_576 3_665 ?
O5 Y2 O7 78.31(12) . 2_545 ?
O10 Y2 O7 102.08(11) 4_576 2_545 ?
O13 Y2 O7 75.99(13) . 2_545 ?
O12 Y2 O7 77.81(9) . 2_545 ?
O2 Y2 O7 119.74(9) 4_576 2_545 ?
O4 Y2 O7 153.97(11) 3_665 2_545 ?
O5 Y2 O8 76.31(12) . 2_545 ?
O10 Y2 O8 75.82(8) 4_576 2_545 ?
O13 Y2 O8 108.66(12) . 2_545 ?
O12 Y2 O8 125.04(8) . 2_545 ?
O2 Y2 O8 69.59(9) 4_576 2_545 ?
O4 Y2 O8 145.55(9) 3_665 2_545 ?
O7 Y2 O8 52.32(8) 2_545 2_545 ?
O5 Y2 O3 70.56(11) . 3_665 ?
O10 Y2 O3 121.49(8) 4_576 3_665 ?
O13 Y2 O3 110.74(11) . 3_665 ?
O12 Y2 O3 63.53(8) . 3_665 ?
O2 Y2 O3 80.53(9) 4_576 3_665 ?
O4 Y2 O3 49.99(8) 3_665 3_665 ?
O7 Y2 O3 135.97(10) 2_545 3_665 ?
O8 Y2 O3 140.38(9) 2_545 3_665 ?
O5 Y2 C20 75.17(12) . 2_545 ?
O10 Y2 C20 89.67(10) 4_576 2_545 ?
O13 Y2 C20 92.74(13) . 2_545 ?
O12 Y2 C20 100.99(10) . 2_545 ?
O2 Y2 C20 94.93(10) 4_576 2_545 ?
O4 Y2 C20 164.50(10) 3_665 2_545 ?
O7 Y2 C20 25.74(9) 2_545 2_545 ?
O8 Y2 C20 26.60(9) 2_545 2_545 ?
O3 Y2 C20 145.33(9) 3_665 2_545 ?
O5 Y2 C10 95.73(12) . 3_665 ?
O10 Y2 C10 98.45(10) 4_576 3_665 ?
O13 Y2 C10 93.93(13) . 3_665 ?
O12 Y2 C10 74.80(10) . 3_665 ?
O2 Y2 C10 83.17(10) 4_576 3_665 ?
O4 Y2 C10 24.50(9) 3_665 3_665 ?
O7 Y2 C10 152.45(10) 2_545 3_665 ?
O8 Y2 C10 152.75(10) 2_545 3_665 ?
O3 Y2 C10 25.53(8) 3_665 3_665 ?
C20 Y2 C10 170.84(11) 2_545 3_665 ?
O5 Y2 Y1 48.81(10) . . ?
O10 Y2 Y1 155.28(7) 4_576 . ?
O13 Y2 Y1 109.91(8) . . ?
O12 Y2 Y1 38.89(6) . . ?
O2 Y2 Y1 97.75(6) 4_576 . ?
O4 Y2 Y1 80.55(7) 3_665 . ?
O7 Y2 Y1 101.95(8) 2_545 . ?
O8 Y2 Y1 124.52(6) 2_545 . ?
O3 Y2 Y1 34.07(5) 3_665 . ?
C20 Y2 Y1 114.73(8) 2_545 . ?
C10 Y2 Y1 56.92(8) 3_665 . ?
C1 O1 Y1 102.9(2) . . ?
C1 O2 Y2 134.9(2) . 4_575 ?
C1 O2 Y1 87.1(2) . . ?
Y2 O2 Y1 104.81(9) 4_575 . ?
C10 O3 Y1 144.5(3) . 3_665 ?
C10 O3 Y2 88.4(2) . 3_665 ?
Y1 O3 Y2 105.00(10) 3_665 3_665 ?
C10 O4 Y2 101.7(2) . 3_665 ?
C11 O5 Y2 172.3(3) . . ?
C11 O6 Y1 112.7(3) . . ?
C20 O7 Y2 95.7(2) . 2 ?
C20 O8 Y1 149.5(2) . 3_575 ?
C20 O8 Y2 94.1(2) . 2 ?
Y1 O8 Y2 116.23(10) 3_575 2 ?
C21 O9 Y1 138.9(2) . . ?
C21 O10 Y2 140.2(2) . 4_575 ?
C26 O11 Y1 99.9(2) . . ?
C26 O12 Y2 140.8(2) . . ?
C26 O12 Y1 88.7(2) . . ?
Y2 O12 Y1 105.45(9) . . ?
O1 C1 O2 119.6(4) . . ?
O1 C1 C2 119.5(4) . . ?
O2 C1 C2 120.8(4) . . ?
O1 C1 Y1 52.26(19) . . ?
O2 C1 Y1 67.4(2) . . ?
C2 C1 Y1 171.8(3) . . ?
C1 C2 C3 109.3(3) . . ?
C8 C3 C4 118.8(3) . . ?
C8 C3 C2 120.7(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 119.5(4) . . ?
C6 C5 C4 122.2(4) . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 C9 120.4(4) . . ?
C7 C6 C9 121.8(5) . . ?
C6 C7 C8 121.1(4) . . ?
C3 C8 C7 120.5(4) . . ?
C10 C9 C6 116.1(4) . . ?
O4 C10 O3 119.7(4) . . ?
O4 C10 C9 122.7(4) . . ?
O3 C10 C9 117.5(4) . . ?
O4 C10 Y2 53.8(2) . 3_665 ?
O3 C10 Y2 66.1(2) . 3_665 ?
C9 C10 Y2 172.8(3) . 3_665 ?
O5 C11 O6 120.0(4) . . ?
O5 C11 C12 120.5(4) . . ?
O6 C11 C12 119.5(4) . . ?
O5 C11 Y1 75.5(3) . . ?
O6 C11 Y1 45.1(2) . . ?
C12 C11 Y1 163.5(3) . . ?
C11 C12 C13 112.8(3) . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 C12 121.7(4) . . ?
C14 C13 C12 120.2(4) . . ?
C13 C14 C15 121.4(4) . . ?
C16 C15 C14 120.4(4) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C19 120.5(4) . . ?
C15 C16 C19 121.2(4) . . ?
C16 C17 C18 121.1(4) . . ?
C13 C18 C17 120.9(4) . . ?
C20 C19 C16 116.0(3) . . ?
O7 C20 O8 117.8(3) . . ?
O7 C20 C19 123.7(3) . . ?
O8 C20 C19 118.5(3) . . ?
O7 C20 Y2 58.5(2) . 2 ?
O8 C20 Y2 59.35(18) . 2 ?
C19 C20 Y2 176.6(3) . 2 ?
O9 C21 O10 125.7(3) . . ?
O9 C21 C22 116.2(3) . . ?
O10 C21 C22 118.1(3) . . ?
C23 C22 C21 110.6(3) . . ?
C25 C23 C24 118.6(3) . . ?
C25 C23 C22 120.6(3) . . ?
C24 C23 C22 120.7(3) . . ?
C25 C24 C23 120.6(3) 3_675 . ?
C24 C25 C23 120.8(4) 3_675 . ?
O11 C26 O12 119.0(3) . . ?
O11 C26 C27 120.6(3) . . ?
O12 C26 C27 120.3(3) . . ?
O11 C26 Y1 54.32(18) . . ?
O12 C26 Y1 64.72(19) . . ?
C27 C26 Y1 174.9(2) . . ?
C26 C27 C28 113.9(3) . . ?
C30 C28 C29 118.4(3) . . ?
C30 C28 C27 120.3(3) . . ?
C29 C28 C27 121.3(4) . . ?
C30 C29 C28 121.3(4) 3_565 . ?
C29 C30 C28 120.4(4) 3_565 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.100

_database_code_depnum_ccdc_archive 'CCDC 1014825'
