# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1409389'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H70 O4 Sm2'
_chemical_formula_sum            'C48 H70 O4 Sm2'
_chemical_formula_weight         1011.74

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'
Sm Sm -0.1638 3.4418 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.3712(2)
_cell_length_b                   10.6440(2)
_cell_length_c                   12.1789(3)
_cell_angle_alpha                70.4500(10)
_cell_angle_beta                 66.9300(10)
_cell_angle_gamma                69.3720(10)
_cell_volume                     1127.05(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7326
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5964
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            10517
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.53
_reflns_number_total             5163
_reflns_number_gt                4788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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)+(0.0210P)²] where P=(Fo²+2Fc²)/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         5163
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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
Sm1 Sm 0.150729(12) 0.463110(11) -0.134572(9) 0.01347(5) Uani 1 1 d . . .
O11 O 0.07750(17) 0.59046(15) 0.01022(13) 0.0135(3) Uani 1 1 d . . .
O12 O 0.21898(18) 0.33254(16) 0.02898(14) 0.0183(3) Uani 1 1 d . . .
C11 C 0.1180(2) 0.5266(2) 0.11449(19) 0.0141(4) Uani 1 1 d . . .
C12 C 0.0820(2) 0.5957(2) 0.20696(19) 0.0150(4) Uani 1 1 d . . .
C13 C 0.1169(3) 0.5137(2) 0.3138(2) 0.0191(5) Uani 1 1 d . . .
H13 H 0.0946 0.5551 0.3793 0.023 Uiso 1 1 calc R . .
C14 C 0.1833(3) 0.3735(2) 0.3261(2) 0.0199(5) Uani 1 1 d . . .
H14 H 0.2037 0.3225 0.4006 0.024 Uiso 1 1 calc R . .
C15 C 0.2216(2) 0.3038(2) 0.2344(2) 0.0166(5) Uani 1 1 d . . .
C16 C 0.1885(2) 0.3830(2) 0.12540(19) 0.0141(4) Uani 1 1 d . . .
C20 C 0.3992(2) 0.5361(2) -0.2293(2) 0.0170(5) Uani 1 1 d . . .
C21 C 0.3028(3) 0.6478(2) -0.2844(2) 0.0183(5) Uani 1 1 d . . .
C22 C 0.2714(3) 0.6000(3) -0.3650(2) 0.0198(5) Uani 1 1 d . . .
C23 C 0.3491(3) 0.4604(3) -0.3603(2) 0.0197(5) Uani 1 1 d . . .
C24 C 0.4269(3) 0.4206(2) -0.2760(2) 0.0188(5) Uani 1 1 d . . .
C25 C 0.4605(3) 0.5364(3) -0.1362(2) 0.0252(5) Uani 1 1 d . . .
H25A H 0.4633 0.4484 -0.0752 0.038 Uiso 1 1 calc R . .
H25B H 0.3993 0.6120 -0.0952 0.038 Uiso 1 1 calc R . .
H25C H 0.5589 0.5488 -0.1773 0.038 Uiso 1 1 calc R . .
C26 C 0.2493(3) 0.7929(3) -0.2672(2) 0.0307(6) Uani 1 1 d . . .
H26A H 0.2742 0.8570 -0.3470 0.046 Uiso 1 1 calc R . .
H26B H 0.2949 0.8014 -0.2141 0.046 Uiso 1 1 calc R . .
H26C H 0.1438 0.8150 -0.2293 0.046 Uiso 1 1 calc R . .
C27 C 0.1808(3) 0.6865(3) -0.4480(2) 0.0326(6) Uani 1 1 d . . .
H27A H 0.2261 0.6608 -0.5274 0.049 Uiso 1 1 calc R . .
H27B H 0.1737 0.7841 -0.4599 0.049 Uiso 1 1 calc R . .
H27C H 0.0835 0.6708 -0.4107 0.049 Uiso 1 1 calc R . .
C28 C 0.3571(3) 0.3758(3) -0.4423(2) 0.0309(6) Uani 1 1 d . . .
H28A H 0.4239 0.4019 -0.5242 0.046 Uiso 1 1 calc R . .
H28B H 0.2605 0.3931 -0.4482 0.046 Uiso 1 1 calc R . .
H28C H 0.3921 0.2776 -0.4075 0.046 Uiso 1 1 calc R . .
C29 C 0.5254(3) 0.2813(3) -0.2420(3) 0.0316(6) Uani 1 1 d . . .
H29A H 0.5411 0.2242 -0.2969 0.047 Uiso 1 1 calc R . .
H29B H 0.4807 0.2364 -0.1572 0.047 Uiso 1 1 calc R . .
H29C H 0.6186 0.2926 -0.2497 0.047 Uiso 1 1 calc R . .
C121 C 0.0203(3) 0.7532(2) 0.1876(2) 0.0173(5) Uani 1 1 d . . .
C122 C -0.0100(3) 0.8028(2) 0.3026(2) 0.0250(5) Uani 1 1 d . . .
H12A H -0.0522 0.9027 0.2881 0.037 Uiso 1 1 calc R . .
H12B H 0.0808 0.7809 0.3203 0.037 Uiso 1 1 calc R . .
H12C H -0.0781 0.7564 0.3725 0.037 Uiso 1 1 calc R . .
C123 C 0.1333(3) 0.8227(2) 0.0822(2) 0.0245(5) Uani 1 1 d . . .
H12D H 0.1522 0.7956 0.0068 0.037 Uiso 1 1 calc R . .
H12E H 0.2235 0.7938 0.1027 0.037 Uiso 1 1 calc R . .
H12F H 0.0962 0.9231 0.0698 0.037 Uiso 1 1 calc R . .
C124 C -0.1222(3) 0.8040(2) 0.1558(2) 0.0214(5) Uani 1 1 d . . .
H12G H -0.1918 0.7531 0.2179 0.032 Uiso 1 1 calc R . .
H12H H -0.1031 0.7885 0.0753 0.032 Uiso 1 1 calc R . .
H12I H -0.1624 0.9027 0.1538 0.032 Uiso 1 1 calc R . .
C151 C 0.2953(3) 0.1481(2) 0.2501(2) 0.0214(5) Uani 1 1 d . . .
C152 C 0.3209(4) 0.0835(3) 0.3749(3) 0.0384(7) Uani 1 1 d . . .
H15A H 0.3832 0.1285 0.3832 0.058 Uiso 1 1 calc R . .
H15B H 0.3680 -0.0151 0.3813 0.058 Uiso 1 1 calc R . .
H15C H 0.2278 0.0957 0.4402 0.058 Uiso 1 1 calc R . .
C153 C 0.4431(3) 0.1249(3) 0.1493(3) 0.0288(6) Uani 1 1 d . . .
H15D H 0.5049 0.1721 0.1557 0.043 Uiso 1 1 calc R . .
H15E H 0.4284 0.1620 0.0686 0.043 Uiso 1 1 calc R . .
H15F H 0.4900 0.0259 0.1596 0.043 Uiso 1 1 calc R . .
C154 C 0.1972(3) 0.0746(3) 0.2401(3) 0.0315(6) Uani 1 1 d . . .
H15G H 0.2460 -0.0236 0.2456 0.047 Uiso 1 1 calc R . .
H15H H 0.1779 0.1156 0.1613 0.047 Uiso 1 1 calc R . .
H15I H 0.1055 0.0852 0.3071 0.047 Uiso 1 1 calc R . .


_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
Sm1 O12 2.2270(16) . ?
Sm1 O11 2.3128(15) . ?
Sm1 O11 2.4053(15) 2_565 ?
Sm1 C20 2.656(2) . ?
Sm1 C24 2.668(2) . ?
Sm1 C21 2.685(2) . ?
Sm1 C22 2.713(2) . ?
Sm1 C23 2.715(2) . ?
O11 C11 1.375(3) . ?
O11 Sm1 2.4053(15) 2_565 ?
O12 C16 1.334(3) . ?
C11 C12 1.407(3) . ?
C11 C16 1.429(3) . ?
C11 Sm1 2.666(2) 2_565 ?
C12 C13 1.404(3) . ?
C12 C121 1.540(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(3) . ?
C15 C151 1.542(3) . ?
C20 C24 1.418(3) . ?
C20 C21 1.420(3) . ?
C20 C25 1.503(3) . ?
C21 C22 1.425(3) . ?
C21 C26 1.504(3) . ?
C22 C23 1.413(4) . ?
C22 C27 1.504(3) . ?
C23 C24 1.414(3) . ?
C23 C28 1.516(3) . ?
C24 C29 1.506(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C121 C123 1.538(3) . ?
C121 C122 1.539(3) . ?
C121 C124 1.541(3) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C151 C152 1.530(3) . ?
C151 C153 1.543(4) . ?
C151 C154 1.544(4) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 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
O12 Sm1 O11 69.77(5) . . ?
O12 Sm1 O11 83.15(6) . 2_565 ?
O11 Sm1 O11 79.84(5) . 2_565 ?
O12 Sm1 C20 88.80(7) . . ?
O11 Sm1 C20 88.65(6) . . ?
O11 Sm1 C20 167.68(6) 2_565 . ?
O12 Sm1 C24 90.33(7) . . ?
O11 Sm1 C24 117.98(6) . . ?
O11 Sm1 C24 157.57(6) 2_565 . ?
C20 Sm1 C24 30.89(7) . . ?
O12 Sm1 C21 116.29(7) . . ?
O11 Sm1 C21 85.93(6) . . ?
O11 Sm1 C21 150.14(6) 2_565 . ?
C20 Sm1 C21 30.83(7) . . ?
C24 Sm1 C21 50.73(7) . . ?
O12 Sm1 C22 138.21(7) . . ?
O11 Sm1 C22 112.79(6) . . ?
O11 Sm1 C22 138.53(6) 2_565 . ?
C20 Sm1 C22 50.68(7) . . ?
C24 Sm1 C22 50.33(7) . . ?
C21 Sm1 C22 30.61(7) . . ?
O12 Sm1 C23 118.58(7) . . ?
O11 Sm1 C23 135.58(6) . . ?
O11 Sm1 C23 141.70(6) 2_565 . ?
C20 Sm1 C23 50.61(7) . . ?
C24 Sm1 C23 30.46(7) . . ?
C21 Sm1 C23 50.34(7) . . ?
C22 Sm1 C23 30.17(8) . . ?
C11 O11 Sm1 117.51(13) . . ?
C11 O11 Sm1 85.07(11) . 2_565 ?
Sm1 O11 Sm1 100.16(5) . 2_565 ?
C16 O12 Sm1 121.42(14) . . ?
O11 C11 C12 122.1(2) . . ?
O11 C11 C16 114.67(18) . . ?
C12 C11 C16 123.1(2) . . ?
O11 C11 Sm1 64.01(10) . 2_565 ?
C12 C11 Sm1 97.72(14) . 2_565 ?
C16 C11 Sm1 102.74(13) . 2_565 ?
C13 C12 C11 115.7(2) . . ?
C13 C12 C121 122.16(19) . . ?
C11 C12 C121 121.9(2) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 123.3(2) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 116.7(2) . . ?
C14 C15 C151 122.4(2) . . ?
C16 C15 C151 120.9(2) . . ?
O12 C16 C15 124.2(2) . . ?
O12 C16 C11 116.29(19) . . ?
C15 C16 C11 119.55(19) . . ?
C24 C20 C21 107.8(2) . . ?
C24 C20 C25 125.0(2) . . ?
C21 C20 C25 127.2(2) . . ?
C24 C20 Sm1 75.00(12) . . ?
C21 C20 Sm1 75.72(13) . . ?
C25 C20 Sm1 114.59(14) . . ?
C20 C21 C22 107.8(2) . . ?
C20 C21 C26 126.6(2) . . ?
C22 C21 C26 125.5(2) . . ?
C20 C21 Sm1 73.45(12) . . ?
C22 C21 Sm1 75.78(12) . . ?
C26 C21 Sm1 119.26(16) . . ?
C23 C22 C21 108.0(2) . . ?
C23 C22 C27 126.0(2) . . ?
C21 C22 C27 125.8(2) . . ?
C23 C22 Sm1 74.96(12) . . ?
C21 C22 Sm1 73.60(12) . . ?
C27 C22 Sm1 121.06(16) . . ?
C22 C23 C24 108.1(2) . . ?
C22 C23 C28 124.5(2) . . ?
C24 C23 C28 127.1(2) . . ?
C22 C23 Sm1 74.87(13) . . ?
C24 C23 Sm1 72.94(12) . . ?
C28 C23 Sm1 122.86(15) . . ?
C23 C24 C20 108.3(2) . . ?
C23 C24 C29 126.9(2) . . ?
C20 C24 C29 124.8(2) . . ?
C23 C24 Sm1 76.60(13) . . ?
C20 C24 Sm1 74.10(13) . . ?
C29 C24 Sm1 116.50(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C123 C121 C122 107.67(19) . . ?
C123 C121 C12 108.57(19) . . ?
C122 C121 C12 111.64(19) . . ?
C123 C121 C124 108.7(2) . . ?
C122 C121 C124 107.3(2) . . ?
C12 C121 C124 112.85(18) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C152 C151 C15 111.9(2) . . ?
C152 C151 C153 108.3(2) . . ?
C15 C151 C153 109.57(19) . . ?
C152 C151 C154 108.1(2) . . ?
C15 C151 C154 109.2(2) . . ?
C153 C151 C154 109.7(2) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1409390'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H70 O4 Yb2'
_chemical_formula_sum            'C48 H70 O4 Yb2'
_chemical_formula_weight         1057.12

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'
Yb Yb -0.3850 5.5486 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.3705(4)
_cell_length_b                   10.5729(4)
_cell_length_c                   12.1066(5)
_cell_angle_alpha                69.6750(10)
_cell_angle_beta                 65.6400(10)
_cell_angle_gamma                70.2300(10)
_cell_volume                     1104.04(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6352
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_exptl_absorpt_coefficient_mu    4.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4045
_exptl_absorpt_correction_T_max  0.5876
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            8694
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.59
_reflns_number_total             5075
_reflns_number_gt                4771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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)+(0.0287P)²+0.1630P] where P=(Fo²+2Fc²)/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         5075
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Yb1 Yb 0.149975(10) 0.458615(10) -0.127673(8) 0.01336(4) Uani 1 1 d . . .
O11 O 0.07333(17) 0.58507(16) 0.01053(14) 0.0141(3) Uani 1 1 d . . .
O12 O 0.21617(19) 0.32731(17) 0.02739(16) 0.0171(3) Uani 1 1 d . . .
C11 C 0.1138(2) 0.5191(2) 0.1159(2) 0.0134(4) Uani 1 1 d . . .
C12 C 0.0815(3) 0.5885(2) 0.2077(2) 0.0155(4) Uani 1 1 d . . .
C13 C 0.1212(3) 0.5064(3) 0.3128(2) 0.0198(5) Uani 1 1 d . . .
H13 H 0.1012 0.5473 0.3784 0.024 Uiso 1 1 calc R . .
C14 C 0.1887(3) 0.3676(3) 0.3235(2) 0.0203(5) Uani 1 1 d . . .
H14 H 0.2128 0.3169 0.3970 0.024 Uiso 1 1 calc R . .
C15 C 0.2235(3) 0.2975(2) 0.2325(2) 0.0169(5) Uani 1 1 d . . .
C16 C 0.1859(2) 0.3763(2) 0.1252(2) 0.0146(4) Uani 1 1 d . . .
C20 C 0.3886(3) 0.5387(3) -0.2244(2) 0.0176(5) Uani 1 1 d . . .
C21 C 0.2909(3) 0.6481(3) -0.2765(2) 0.0183(5) Uani 1 1 d . . .
C22 C 0.2587(3) 0.6006(3) -0.3563(2) 0.0201(5) Uani 1 1 d . . .
C23 C 0.3380(3) 0.4620(3) -0.3544(2) 0.0207(5) Uani 1 1 d . . .
C24 C 0.4176(3) 0.4230(3) -0.2720(2) 0.0200(5) Uani 1 1 d . . .
C25 C 0.4526(3) 0.5394(3) -0.1331(3) 0.0273(6) Uani 1 1 d . . .
H25A H 0.4573 0.4497 -0.0720 0.041 Uiso 1 1 calc R . .
H25B H 0.3913 0.6131 -0.0897 0.041 Uiso 1 1 calc R . .
H25C H 0.5507 0.5560 -0.1784 0.041 Uiso 1 1 calc R . .
C26 C 0.2377(3) 0.7940(3) -0.2602(3) 0.0298(6) Uani 1 1 d . . .
H26A H 0.2556 0.8595 -0.3424 0.045 Uiso 1 1 calc R . .
H26B H 0.2897 0.8061 -0.2142 0.045 Uiso 1 1 calc R . .
H26C H 0.1332 0.8114 -0.2134 0.045 Uiso 1 1 calc R . .
C27 C 0.1696(3) 0.6881(3) -0.4394(3) 0.0315(6) Uani 1 1 d . . .
H27A H 0.1456 0.6280 -0.4707 0.047 Uiso 1 1 calc R . .
H27B H 0.2255 0.7505 -0.5101 0.047 Uiso 1 1 calc R . .
H27C H 0.0797 0.7427 -0.3916 0.047 Uiso 1 1 calc R . .
C28 C 0.3512(3) 0.3802(3) -0.4406(3) 0.0329(7) Uani 1 1 d . . .
H28A H 0.4207 0.4101 -0.5232 0.049 Uiso 1 1 calc R . .
H28B H 0.2560 0.3963 -0.4480 0.049 Uiso 1 1 calc R . .
H28C H 0.3854 0.2813 -0.4064 0.049 Uiso 1 1 calc R . .
C29 C 0.5207(3) 0.2864(3) -0.2433(3) 0.0334(7) Uani 1 1 d . . .
H29A H 0.5215 0.2236 -0.2871 0.050 Uiso 1 1 calc R . .
H29B H 0.4891 0.2456 -0.1530 0.050 Uiso 1 1 calc R . .
H29C H 0.6188 0.3011 -0.2710 0.050 Uiso 1 1 calc R . .
C121 C 0.0227(3) 0.7464(2) 0.1876(2) 0.0175(5) Uani 1 1 d . . .
C122 C -0.0126(3) 0.7943(3) 0.3050(2) 0.0252(6) Uani 1 1 d . . .
H12A H -0.0506 0.8949 0.2892 0.038 Uiso 1 1 calc R . .
H12B H 0.0759 0.7701 0.3259 0.038 Uiso 1 1 calc R . .
H12C H -0.0858 0.7484 0.3748 0.038 Uiso 1 1 calc R . .
C123 C 0.1402(3) 0.8175(3) 0.0813(2) 0.0251(6) Uani 1 1 d . . .
H12D H 0.1623 0.7909 0.0044 0.038 Uiso 1 1 calc R . .
H12E H 0.2284 0.7886 0.1035 0.038 Uiso 1 1 calc R . .
H12F H 0.1049 0.9182 0.0681 0.038 Uiso 1 1 calc R . .
C124 C -0.1171(3) 0.7968(3) 0.1529(2) 0.0208(5) Uani 1 1 d . . .
H12G H -0.1880 0.7425 0.2139 0.031 Uiso 1 1 calc R . .
H12H H -0.0937 0.7851 0.0694 0.031 Uiso 1 1 calc R . .
H12I H -0.1582 0.8950 0.1533 0.031 Uiso 1 1 calc R . .
C151 C 0.2996(3) 0.1431(3) 0.2468(2) 0.0209(5) Uani 1 1 d . . .
C152 C 0.3281(4) 0.0785(3) 0.3715(3) 0.0396(8) Uani 1 1 d . . .
H15A H 0.3875 0.1289 0.3779 0.059 Uiso 1 1 calc R . .
H15B H 0.3798 -0.0188 0.3757 0.059 Uiso 1 1 calc R . .
H15C H 0.2353 0.0839 0.4405 0.059 Uiso 1 1 calc R . .
C153 C 0.4456(3) 0.1247(3) 0.1407(3) 0.0291(6) Uani 1 1 d . . .
H15D H 0.5081 0.1743 0.1438 0.044 Uiso 1 1 calc R . .
H15E H 0.4290 0.1621 0.0602 0.044 Uiso 1 1 calc R . .
H15F H 0.4930 0.0260 0.1503 0.044 Uiso 1 1 calc R . .
C154 C 0.2016(3) 0.0644(3) 0.2423(3) 0.0314(6) Uani 1 1 d . . .
H15G H 0.2502 -0.0340 0.2502 0.047 Uiso 1 1 calc R . .
H15H H 0.1831 0.1027 0.1626 0.047 Uiso 1 1 calc R . .
H15I H 0.1091 0.0743 0.3113 0.047 Uiso 1 1 calc R . .


_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
Yb1 O12 2.1286(17) . ?
Yb1 O11 2.2264(16) . ?
Yb1 O11 2.2686(16) 2_565 ?
Yb1 C11 2.613(2) 2_565 ?
Yb1 C124 2.964(2) 2_565 ?
Yb1 C12 3.164(2) 2_565 ?
Yb1 Yb1 3.4790(2) 2_565 ?
O11 C11 1.384(3) . ?
O11 Yb1 2.2686(16) 2_565 ?
O12 C16 1.334(3) . ?
C11 C12 1.406(3) . ?
C11 C16 1.428(3) . ?
C11 Yb1 2.612(2) 2_565 ?
C12 C13 1.402(3) . ?
C12 C121 1.539(3) . ?
C12 Yb1 3.164(2) 2_565 ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(3) . ?
C15 C151 1.537(3) . ?
C20 C21 1.411(4) . ?
C20 C24 1.420(3) . ?
C20 C25 1.508(3) . ?
C21 C22 1.419(3) . ?
C21 C26 1.507(4) . ?
C22 C23 1.415(4) . ?
C22 C27 1.505(4) . ?
C23 C24 1.417(4) . ?
C23 C28 1.511(3) . ?
C24 C29 1.505(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C121 C123 1.536(3) . ?
C121 C122 1.534(3) . ?
C121 C124 1.545(3) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C151 C152 1.532(4) . ?
C151 C153 1.533(4) . ?
C151 C154 1.542(4) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 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
O12 Yb1 O11 73.50(6) . . ?
O12 Yb1 O11 86.23(6) . 2_565 ?
O11 Yb1 O11 78.58(6) . 2_565 ?
O12 Yb1 C11 117.77(7) . 2_565 ?
O11 Yb1 C11 93.00(6) . 2_565 ?
O11 Yb1 C11 31.96(6) 2_565 2_565 ?
O12 Yb1 C124 85.35(7) . 2_565 ?
O11 Yb1 C124 140.95(6) . 2_565 ?
O11 Yb1 C124 67.40(6) 2_565 2_565 ?
C11 Yb1 C124 68.08(7) 2_565 2_565 ?
O12 Yb1 C12 123.87(6) . 2_565 ?
O11 Yb1 C12 118.94(6) . 2_565 ?
O11 Yb1 C12 50.02(6) 2_565 2_565 ?
C11 Yb1 C12 26.01(6) 2_565 2_565 ?
C124 Yb1 C12 49.34(7) 2_565 2_565 ?
O12 Yb1 Yb1 77.02(5) . 2_565 ?
O11 Yb1 Yb1 39.73(4) . 2_565 ?
O11 Yb1 Yb1 38.85(4) 2_565 2_565 ?
C11 Yb1 Yb1 58.68(5) 2_565 2_565 ?
C124 Yb1 Yb1 104.27(5) 2_565 2_565 ?
C12 Yb1 Yb1 83.73(4) 2_565 2_565 ?
C11 O11 Yb1 115.04(14) . . ?
C11 O11 Yb1 87.84(12) . 2_565 ?
Yb1 O11 Yb1 101.42(6) . 2_565 ?
C16 O12 Yb1 119.89(14) . . ?
O11 C11 C12 121.6(2) . . ?
O11 C11 C16 115.05(19) . . ?
C12 C11 C16 123.3(2) . . ?
O11 C11 Yb1 60.20(10) . 2_565 ?
C12 C11 Yb1 99.44(15) . 2_565 ?
C16 C11 Yb1 106.78(14) . 2_565 ?
C13 C12 C11 115.3(2) . . ?
C13 C12 C121 122.1(2) . . ?
C11 C12 C121 122.3(2) . . ?
C13 C12 Yb1 124.40(15) . 2_565 ?
C11 C12 Yb1 54.55(12) . 2_565 ?
C121 C12 Yb1 94.98(13) . 2_565 ?
C14 C13 C12 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 123.8(2) . . ?
C13 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 116.3(2) . . ?
C14 C15 C151 122.5(2) . . ?
C16 C15 C151 121.2(2) . . ?
O12 C16 C15 124.2(2) . . ?
O12 C16 C11 116.2(2) . . ?
C15 C16 C11 119.6(2) . . ?
C21 C20 C24 108.0(2) . . ?
C21 C20 C25 127.5(2) . . ?
C24 C20 C25 124.5(2) . . ?
C20 C21 C22 108.1(2) . . ?
C20 C21 C26 126.9(2) . . ?
C22 C21 C26 124.8(2) . . ?
C23 C22 C21 108.0(2) . . ?
C23 C22 C27 126.1(2) . . ?
C21 C22 C27 125.5(2) . . ?
C24 C23 C22 107.9(2) . . ?
C24 C23 C28 126.7(3) . . ?
C22 C23 C28 124.7(2) . . ?
C23 C24 C20 108.0(2) . . ?
C23 C24 C29 126.9(2) . . ?
C20 C24 C29 125.0(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C123 C121 C122 108.0(2) . . ?
C123 C121 C12 108.5(2) . . ?
C122 C121 C12 111.7(2) . . ?
C123 C121 C124 108.7(2) . . ?
C122 C121 C124 107.4(2) . . ?
C12 C121 C124 112.48(19) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C152 C151 C153 108.3(2) . . ?
C152 C151 C15 111.9(2) . . ?
C153 C151 C15 110.1(2) . . ?
C152 C151 C154 107.9(2) . . ?
C153 C151 C154 109.5(2) . . ?
C15 C151 C154 109.1(2) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1409391'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H91 Eu3 O8'
_chemical_formula_sum            'C60 H91 Eu3 O8'
_chemical_formula_weight         1396.21

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.5855(3)
_cell_length_b                   20.3033(6)
_cell_length_c                   24.2945(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6510(10)
_cell_angle_gamma                90.00
_cell_volume                     6006.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.59

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            37990
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.69
_reflns_number_total             13733
_reflns_number_gt                10958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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)+(0.0147P)²+13.7283P] where P=(Fo²+2Fc²)/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         13733
_refine_ls_number_parameters     699
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.042
_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
Eu1 Eu 0.363133(15) 0.316915(9) 0.562126(8) 0.02584(5) Uani 1 1 d . A .
Eu2 Eu 0.451154(16) 0.207323(9) 0.682844(9) 0.02728(5) Uani 1 1 d . A .
Eu3 Eu 0.507596(14) 0.385951(8) 0.702658(7) 0.01817(4) Uani 1 1 d . . .
O11 O 0.2846(2) 0.22794(12) 0.60798(11) 0.0302(6) Uani 1 1 d . A .
O12 O 0.4789(2) 0.21860(12) 0.58793(11) 0.0303(6) Uani 1 1 d . . .
O21 O 0.33363(18) 0.38536(11) 0.64186(9) 0.0217(5) Uani 1 1 d . . .
O22 O 0.39963(18) 0.30759(11) 0.73028(10) 0.0212(5) Uani 1 1 d . . .
O31 O 0.53661(18) 0.37204(11) 0.61412(9) 0.0193(5) Uani 1 1 d . . .
O32 O 0.60256(19) 0.29084(11) 0.70009(10) 0.0215(5) Uani 1 1 d . . .
O1 O 0.2610(2) 0.31457(14) 0.45602(11) 0.0406(7) Uani 1 1 d . . .
O2 O 0.4392(3) 0.08333(13) 0.69869(14) 0.0473(8) Uani 1 1 d . . .
C11 C 0.2953(3) 0.18189(17) 0.56912(16) 0.0260(8) Uani 1 1 d . . .
C12 C 0.2080(3) 0.14111(18) 0.54075(16) 0.0271(8) Uani 1 1 d . A .
C13 C 0.2314(3) 0.09586(18) 0.50197(16) 0.0318(9) Uani 1 1 d . . .
H13 H 0.1750 0.0669 0.4825 0.038 Uiso 1 1 calc R A .
C14 C 0.3338(3) 0.09179(18) 0.49094(16) 0.0310(9) Uani 1 1 d . A .
H14 H 0.3447 0.0600 0.4642 0.037 Uiso 1 1 calc R . .
C15 C 0.4215(3) 0.13207(17) 0.51712(15) 0.0266(8) Uani 1 1 d . . .
C16 C 0.4012(3) 0.17711(17) 0.55787(15) 0.0256(8) Uani 1 1 d . A .
C21 C 0.2557(3) 0.36690(16) 0.66876(14) 0.0204(7) Uani 1 1 d . . .
C22 C 0.1455(3) 0.38694(18) 0.64989(16) 0.0283(8) Uani 1 1 d . . .
C23 C 0.0731(3) 0.3613(2) 0.6796(2) 0.0432(11) Uani 1 1 d . . .
H23 H -0.0028 0.3715 0.6668 0.052 Uiso 1 1 calc R . .
C24 C 0.1083(3) 0.3217(2) 0.72667(19) 0.0396(10) Uani 1 1 d . . .
H24 H 0.0555 0.3060 0.7455 0.048 Uiso 1 1 calc R . .
C25 C 0.2181(3) 0.30339(18) 0.74805(16) 0.0276(8) Uani 1 1 d . . .
C26 C 0.2912(3) 0.32518(16) 0.71675(15) 0.0213(7) Uani 1 1 d . . .
C31 C 0.6299(3) 0.33670(15) 0.61510(14) 0.0188(7) Uani 1 1 d . . .
C32 C 0.6854(3) 0.34166(16) 0.57191(14) 0.0216(7) Uani 1 1 d . . .
C33 C 0.7791(3) 0.30208(18) 0.57877(16) 0.0283(8) Uani 1 1 d . . .
H33 H 0.8194 0.3039 0.5506 0.034 Uiso 1 1 calc R . .
C34 C 0.8154(3) 0.26074(18) 0.62457(16) 0.0297(8) Uani 1 1 d . . .
H34 H 0.8804 0.2358 0.6272 0.036 Uiso 1 1 calc R . .
C35 C 0.7596(3) 0.25428(17) 0.66751(15) 0.0242(7) Uani 1 1 d . . .
C36 C 0.6663(3) 0.29325(16) 0.66187(14) 0.0208(7) Uani 1 1 d . . .
C40 C 0.5026(3) 0.50593(17) 0.74942(15) 0.0268(8) Uani 1 1 d . . .
C41 C 0.5663(3) 0.51323(17) 0.70925(15) 0.0271(8) Uani 1 1 d . . .
C42 C 0.6668(3) 0.47988(17) 0.73051(15) 0.0272(8) Uani 1 1 d . . .
C43 C 0.6655(3) 0.45181(17) 0.78364(16) 0.0283(8) Uani 1 1 d . . .
C44 C 0.5640(3) 0.46782(18) 0.79486(15) 0.0295(8) Uani 1 1 d . . .
C45 C 0.3912(3) 0.5359(2) 0.74481(19) 0.0422(11) Uani 1 1 d . . .
H45A H 0.3386 0.5010 0.7472 0.063 Uiso 1 1 calc R . .
H45B H 0.3666 0.5588 0.7083 0.063 Uiso 1 1 calc R . .
H45C H 0.3958 0.5673 0.7759 0.063 Uiso 1 1 calc R . .
C46 C 0.5323(4) 0.55023(19) 0.65430(17) 0.0423(11) Uani 1 1 d . . .
H46A H 0.5961 0.5565 0.6387 0.063 Uiso 1 1 calc R . .
H46B H 0.5026 0.5933 0.6610 0.063 Uiso 1 1 calc R . .
H46C H 0.4758 0.5252 0.6272 0.063 Uiso 1 1 calc R . .
C47 C 0.7613(3) 0.4763(2) 0.7025(2) 0.0438(11) Uani 1 1 d . . .
H47A H 0.7372 0.4926 0.6634 0.066 Uiso 1 1 calc R . .
H47B H 0.7857 0.4305 0.7021 0.066 Uiso 1 1 calc R . .
H47C H 0.8223 0.5034 0.7239 0.066 Uiso 1 1 calc R . .
C48 C 0.7594(4) 0.4171(2) 0.82340(18) 0.0446(11) Uani 1 1 d . . .
H48A H 0.8037 0.4492 0.8496 0.067 Uiso 1 1 calc R . .
H48B H 0.8050 0.3956 0.8014 0.067 Uiso 1 1 calc R . .
H48C H 0.7308 0.3839 0.8452 0.067 Uiso 1 1 calc R . .
C49 C 0.5306(4) 0.4529(2) 0.84942(17) 0.0463(11) Uani 1 1 d . . .
H49A H 0.5625 0.4107 0.8650 0.069 Uiso 1 1 calc R . .
H49B H 0.4504 0.4504 0.8413 0.069 Uiso 1 1 calc R . .
H49C H 0.5573 0.4879 0.8772 0.069 Uiso 1 1 calc R . .
C51 C 0.2197(5) 0.3677(2) 0.4171(2) 0.0592(14) Uani 1 1 d . . .
H51A H 0.2755 0.3817 0.3972 0.071 Uiso 1 1 calc R . .
H51B H 0.2001 0.4060 0.4378 0.071 Uiso 1 1 calc R . .
C52 C 0.1217(5) 0.3415(3) 0.3763(3) 0.0745(18) Uani 1 1 d . . .
H52A H 0.1176 0.3581 0.3375 0.089 Uiso 1 1 calc R . .
H52B H 0.0541 0.3548 0.3873 0.089 Uiso 1 1 calc R . .
C53 C 0.1342(4) 0.2673(3) 0.3785(2) 0.0556(13) Uani 1 1 d . . .
H53A H 0.0718 0.2463 0.3896 0.067 Uiso 1 1 calc R . .
H53B H 0.1380 0.2498 0.3410 0.067 Uiso 1 1 calc R . .
C54 C 0.2390(4) 0.2552(2) 0.42207(18) 0.0449(11) Uani 1 1 d . . .
H54A H 0.2316 0.2169 0.4461 0.054 Uiso 1 1 calc R . .
H54B H 0.2993 0.2463 0.4037 0.054 Uiso 1 1 calc R . .
C61B C 0.4780(12) 0.0352(7) 0.6662(6) 0.056(4) Uani 0.50 1 d PD A 2
H61D H 0.5593 0.0345 0.6766 0.067 Uiso 0.50 1 calc PR A 2
H61C H 0.4518 0.0452 0.6251 0.067 Uiso 0.50 1 calc PR A 2
C62A C 0.3543(11) -0.0182(5) 0.6618(4) 0.053(3) Uani 0.50 1 d PD A 1
H62B H 0.3732 -0.0593 0.6446 0.063 Uiso 0.50 1 calc PR A 1
H62A H 0.2738 -0.0113 0.6496 0.063 Uiso 0.50 1 calc PR A 1
C63A C 0.3945(12) -0.0198(5) 0.7256(4) 0.062(3) Uani 0.50 1 d PD A 1
H63A H 0.3364 -0.0367 0.7427 0.075 Uiso 0.50 1 calc PR A 1
H63B H 0.4596 -0.0488 0.7373 0.075 Uiso 0.50 1 calc PR A 1
C64A C 0.4223(11) 0.0455(7) 0.7435(5) 0.041(3) Uani 0.50 1 d PD A 1
H64A H 0.3624 0.0651 0.7578 0.049 Uiso 0.50 1 calc PR A 1
H64B H 0.4899 0.0455 0.7750 0.049 Uiso 0.50 1 calc PR A 1
C121 C 0.0937(3) 0.14636(19) 0.55220(17) 0.0318(9) Uani 1 1 d . . .
C122 C 0.0484(4) 0.2162(2) 0.5383(2) 0.0448(11) Uani 1 1 d . A .
H12A H -0.0270 0.2183 0.5424 0.067 Uiso 1 1 calc R . .
H12B H 0.0489 0.2273 0.4991 0.067 Uiso 1 1 calc R . .
H12C H 0.0944 0.2476 0.5645 0.067 Uiso 1 1 calc R . .
C123 C 0.1015(4) 0.1317(2) 0.61483(19) 0.0468(11) Uani 1 1 d . A .
H12D H 0.1345 0.0882 0.6246 0.070 Uiso 1 1 calc R . .
H12E H 0.0278 0.1323 0.6213 0.070 Uiso 1 1 calc R . .
H12F H 0.1472 0.1652 0.6387 0.070 Uiso 1 1 calc R . .
C124 C 0.0119(4) 0.0981(3) 0.5163(2) 0.0586(15) Uani 1 1 d . A .
H12G H 0.0382 0.0530 0.5252 0.088 Uiso 1 1 calc R . .
H12H H 0.0046 0.1071 0.4759 0.088 Uiso 1 1 calc R . .
H12I H -0.0597 0.1034 0.5249 0.088 Uiso 1 1 calc R . .
C151 C 0.5342(3) 0.12907(18) 0.50364(16) 0.0299(8) Uani 1 1 d . A .
C152 C 0.5635(4) 0.1965(2) 0.4828(2) 0.0426(11) Uani 1 1 d . . .
H15A H 0.5067 0.2096 0.4490 0.064 Uiso 1 1 calc R A .
H15B H 0.6345 0.1937 0.4734 0.064 Uiso 1 1 calc R . .
H15C H 0.5678 0.2293 0.5129 0.064 Uiso 1 1 calc R . .
C153 C 0.6238(3) 0.1090(2) 0.55701(18) 0.0390(10) Uani 1 1 d . . .
H15D H 0.6273 0.1417 0.5871 0.059 Uiso 1 1 calc R A .
H15E H 0.6950 0.1069 0.5476 0.059 Uiso 1 1 calc R . .
H15F H 0.6061 0.0657 0.5702 0.059 Uiso 1 1 calc R . .
C154 C 0.5358(4) 0.0791(2) 0.45645(18) 0.0395(10) Uani 1 1 d . . .
H15G H 0.5198 0.0351 0.4687 0.059 Uiso 1 1 calc R A .
H15H H 0.6085 0.0791 0.4487 0.059 Uiso 1 1 calc R . .
H15I H 0.4802 0.0913 0.4218 0.059 Uiso 1 1 calc R . .
C221 C 0.1059(3) 0.43497(19) 0.60006(17) 0.0330(9) Uani 1 1 d . . .
C222 C 0.1296(5) 0.4084(2) 0.54549(18) 0.0615(15) Uani 1 1 d . . .
H22A H 0.0890 0.4344 0.5130 0.092 Uiso 1 1 calc R . .
H22B H 0.1065 0.3623 0.5402 0.092 Uiso 1 1 calc R . .
H22C H 0.2085 0.4116 0.5483 0.092 Uiso 1 1 calc R . .
C223 C -0.0173(4) 0.4482(3) 0.5886(3) 0.0710(19) Uani 1 1 d . . .
H22D H -0.0338 0.4659 0.6230 0.106 Uiso 1 1 calc R . .
H22E H -0.0577 0.4070 0.5778 0.106 Uiso 1 1 calc R . .
H22F H -0.0393 0.4802 0.5575 0.106 Uiso 1 1 calc R . .
C224 C 0.1650(4) 0.50081(19) 0.61326(19) 0.0398(10) Uani 1 1 d . . .
H22G H 0.1399 0.5307 0.5809 0.060 Uiso 1 1 calc R . .
H22H H 0.2444 0.4939 0.6202 0.060 Uiso 1 1 calc R . .
H22I H 0.1488 0.5201 0.6472 0.060 Uiso 1 1 calc R . .
C251 C 0.2564(3) 0.2626(2) 0.80281(17) 0.0338(9) Uani 1 1 d . . .
C252 C 0.3119(4) 0.1985(2) 0.79152(19) 0.0423(11) Uani 1 1 d . . .
H25A H 0.2660 0.1768 0.7578 0.063 Uiso 1 1 calc R . .
H25B H 0.3211 0.1693 0.8245 0.063 Uiso 1 1 calc R . .
H25C H 0.3839 0.2086 0.7851 0.063 Uiso 1 1 calc R . .
C253 C 0.1601(4) 0.2430(3) 0.8278(2) 0.0590(15) Uani 1 1 d . . .
H25D H 0.1070 0.2169 0.7998 0.088 Uiso 1 1 calc R . .
H25E H 0.1243 0.2828 0.8372 0.088 Uiso 1 1 calc R . .
H25F H 0.1878 0.2168 0.8624 0.088 Uiso 1 1 calc R . .
C254 C 0.3367(4) 0.3033(2) 0.84765(18) 0.0437(11) Uani 1 1 d . . .
H25G H 0.3625 0.2771 0.8823 0.066 Uiso 1 1 calc R . .
H25H H 0.2996 0.3430 0.8564 0.066 Uiso 1 1 calc R . .
H25I H 0.3995 0.3161 0.8330 0.066 Uiso 1 1 calc R . .
C321 C 0.6477(3) 0.38743(17) 0.51994(14) 0.0232(7) Uani 1 1 d . . .
C322 C 0.5244(3) 0.3802(2) 0.49138(16) 0.0318(9) Uani 1 1 d . . .
H32A H 0.4817 0.3998 0.5158 0.048 Uiso 1 1 calc R . .
H32B H 0.5058 0.3335 0.4855 0.048 Uiso 1 1 calc R . .
H32C H 0.5070 0.4029 0.4546 0.048 Uiso 1 1 calc R . .
C323 C 0.7096(3) 0.3724(2) 0.47425(16) 0.0352(9) Uani 1 1 d . . .
H32D H 0.6828 0.4015 0.4415 0.053 Uiso 1 1 calc R . .
H32E H 0.6970 0.3265 0.4621 0.053 Uiso 1 1 calc R . .
H32F H 0.7884 0.3798 0.4901 0.053 Uiso 1 1 calc R . .
C324 C 0.6691(3) 0.45935(18) 0.53871(17) 0.0320(9) Uani 1 1 d . . .
H32G H 0.6298 0.4696 0.5677 0.048 Uiso 1 1 calc R . .
H32H H 0.6432 0.4884 0.5058 0.048 Uiso 1 1 calc R . .
H32I H 0.7480 0.4660 0.5546 0.048 Uiso 1 1 calc R . .
C351 C 0.8014(3) 0.20730(18) 0.71803(16) 0.0300(9) Uani 1 1 d . . .
C352 C 0.7117(4) 0.15806(19) 0.72392(18) 0.0388(10) Uani 1 1 d . . .
H35A H 0.6741 0.1411 0.6863 0.058 Uiso 1 1 calc R . .
H35B H 0.6584 0.1804 0.7408 0.058 Uiso 1 1 calc R . .
H35C H 0.7454 0.1214 0.7484 0.058 Uiso 1 1 calc R . .
C353 C 0.8989(4) 0.1663(2) 0.71056(19) 0.0439(11) Uani 1 1 d . . .
H35D H 0.8758 0.1391 0.6763 0.066 Uiso 1 1 calc R . .
H35E H 0.9249 0.1378 0.7438 0.066 Uiso 1 1 calc R . .
H35F H 0.9584 0.1957 0.7068 0.066 Uiso 1 1 calc R . .
C354 C 0.8371(3) 0.2471(2) 0.77338(17) 0.0357(9) Uani 1 1 d . . .
H35G H 0.8628 0.2169 0.8055 0.054 Uiso 1 1 calc R . .
H35H H 0.7745 0.2726 0.7790 0.054 Uiso 1 1 calc R . .
H35I H 0.8966 0.2771 0.7710 0.054 Uiso 1 1 calc R . .
C61A C 0.4136(13) 0.0381(7) 0.6472(7) 0.065(5) Uani 0.50 1 d PD A 1
H61A H 0.3679 0.0613 0.6136 0.078 Uiso 0.50 1 calc PR A 1
H61B H 0.4823 0.0234 0.6381 0.078 Uiso 0.50 1 calc PR A 1
C64B C 0.3710(15) 0.0524(8) 0.7270(8) 0.094(8) Uani 0.50 1 d PD A 2
H64C H 0.3058 0.0803 0.7255 0.113 Uiso 0.50 1 calc PR A 2
H64D H 0.4103 0.0463 0.7675 0.113 Uiso 0.50 1 calc PR A 2
C62B C 0.4337(9) -0.0305(5) 0.6794(5) 0.051(3) Uani 0.50 1 d PD A 2
H62C H 0.4889 -0.0550 0.7084 0.061 Uiso 0.50 1 calc PR A 2
H62D H 0.4100 -0.0579 0.6447 0.061 Uiso 0.50 1 calc PR A 2
C63B C 0.3369(8) -0.0100(5) 0.7019(6) 0.053(3) Uani 0.50 1 d PD A 2
H63C H 0.2691 -0.0060 0.6707 0.063 Uiso 0.50 1 calc PR A 2
H63D H 0.3241 -0.0418 0.7305 0.063 Uiso 0.50 1 calc PR A 2


_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
Eu1 O11 2.457(3) . ?
Eu1 O12 2.457(3) . ?
Eu1 O21 2.487(2) . ?
Eu1 O31 2.494(2) . ?
Eu1 O1 2.574(3) . ?
Eu1 Eu2 3.6243(3) . ?
Eu1 Eu3 3.7130(3) . ?
Eu2 O12 2.429(3) . ?
Eu2 O11 2.439(3) . ?
Eu2 O22 2.504(2) . ?
Eu2 O32 2.506(2) . ?
Eu2 O2 2.557(3) . ?
Eu2 Eu3 3.7036(3) . ?
Eu3 O32 2.280(2) . ?
Eu3 O31 2.289(2) . ?
Eu3 O22 2.300(2) . ?
Eu3 O21 2.311(2) . ?
Eu3 C41 2.681(3) . ?
Eu3 C40 2.695(3) . ?
Eu3 C42 2.725(3) . ?
Eu3 C44 2.735(3) . ?
Eu3 C43 2.762(3) . ?
O11 C11 1.359(4) . ?
O12 C16 1.356(4) . ?
O21 C21 1.361(4) . ?
O22 C26 1.367(4) . ?
O31 C31 1.371(4) . ?
O32 C36 1.373(4) . ?
O1 C51 1.442(5) . ?
O1 C54 1.447(5) . ?
O2 C64B 1.380(17) . ?
O2 C64A 1.392(15) . ?
O2 C61B 1.417(15) . ?
O2 C61A 1.520(15) . ?
C11 C12 1.409(5) . ?
C11 C16 1.431(5) . ?
C12 C13 1.400(5) . ?
C12 C121 1.536(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(5) . ?
C15 C151 1.536(5) . ?
C21 C22 1.407(5) . ?
C21 C26 1.419(5) . ?
C22 C23 1.397(5) . ?
C22 C221 1.536(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 C251 1.538(5) . ?
C31 C32 1.404(5) . ?
C31 C36 1.420(5) . ?
C32 C33 1.402(5) . ?
C32 C321 1.543(5) . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(5) . ?
C35 C351 1.538(5) . ?
C40 C44 1.409(5) . ?
C40 C41 1.419(5) . ?
C40 C45 1.506(5) . ?
C41 C42 1.413(5) . ?
C41 C46 1.497(5) . ?
C42 C43 1.415(5) . ?
C42 C47 1.514(5) . ?
C43 C44 1.409(5) . ?
C43 C48 1.499(5) . ?
C44 C49 1.519(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.472(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.514(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.488(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C61B C62B 1.511(17) . ?
C61B H61D 0.9900 . ?
C61B H61C 0.9900 . ?
C62A C61A 1.458(18) . ?
C62A C63A 1.503(8) . ?
C62A H62B 0.9900 . ?
C62A H62A 0.9900 . ?
C63A C64A 1.412(19) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C121 C124 1.525(6) . ?
C121 C123 1.529(6) . ?
C121 C122 1.533(6) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C151 C154 1.534(5) . ?
C151 C152 1.537(5) . ?
C151 C153 1.543(6) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C221 C224 1.524(5) . ?
C221 C223 1.528(6) . ?
C221 C222 1.529(6) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C251 C254 1.529(6) . ?
C251 C252 1.533(6) . ?
C251 C253 1.539(5) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C321 C324 1.533(5) . ?
C321 C322 1.539(5) . ?
C321 C323 1.539(5) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C351 C353 1.531(5) . ?
C351 C354 1.535(6) . ?
C351 C352 1.542(5) . ?
C352 H35A 0.9800 . ?
C352 H35B 0.9800 . ?
C352 H35C 0.9800 . ?
C353 H35D 0.9800 . ?
C353 H35E 0.9800 . ?
C353 H35F 0.9800 . ?
C354 H35G 0.9800 . ?
C354 H35H 0.9800 . ?
C354 H35I 0.9800 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C64B C63B 1.43(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C62B C63B 1.515(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?

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 Eu1 O12 64.38(8) . . ?
O11 Eu1 O21 84.34(8) . . ?
O12 Eu1 O21 116.80(8) . . ?
O11 Eu1 O31 120.08(8) . . ?
O12 Eu1 O31 81.29(7) . . ?
O21 Eu1 O31 68.83(7) . . ?
O11 Eu1 O1 106.52(8) . . ?
O12 Eu1 O1 110.74(9) . . ?
O21 Eu1 O1 130.95(9) . . ?
O31 Eu1 O1 131.84(8) . . ?
O11 Eu1 C16 51.86(9) . . ?
O12 Eu1 C16 27.96(9) . . ?
O21 Eu1 C16 129.54(9) . . ?
O31 Eu1 C16 109.12(9) . . ?
O1 Eu1 C16 89.50(10) . . ?
O11 Eu1 C11 27.99(9) . . ?
O12 Eu1 C11 51.63(9) . . ?
O21 Eu1 C11 112.32(9) . . ?
O31 Eu1 C11 129.04(9) . . ?
O1 Eu1 C11 87.78(10) . . ?
C16 Eu1 C11 28.69(10) . . ?
O11 Eu1 Eu2 42.05(6) . . ?
O12 Eu1 Eu2 41.82(6) . . ?
O21 Eu1 Eu2 77.76(5) . . ?
O31 Eu1 Eu2 79.42(5) . . ?
O1 Eu1 Eu2 140.55(6) . . ?
C16 Eu1 Eu2 53.52(7) . . ?
C11 Eu1 Eu2 53.43(8) . . ?
O11 Eu1 Eu3 91.16(6) . . ?
O12 Eu1 Eu3 87.20(6) . . ?
O21 Eu1 Eu3 37.60(5) . . ?
O31 Eu1 Eu3 37.11(5) . . ?
O1 Eu1 Eu3 158.80(6) . . ?
C16 Eu1 Eu3 110.93(7) . . ?
C11 Eu1 Eu3 112.79(7) . . ?
Eu2 Eu1 Eu3 60.616(5) . . ?
O12 Eu2 O11 65.08(8) . . ?
O12 Eu2 O22 118.45(8) . . ?
O11 Eu2 O22 85.98(8) . . ?
O12 Eu2 O32 78.99(8) . . ?
O11 Eu2 O32 118.84(8) . . ?
O22 Eu2 O32 69.35(7) . . ?
O12 Eu2 O2 105.29(9) . . ?
O11 Eu2 O2 102.07(10) . . ?
O22 Eu2 O2 134.36(8) . . ?
O32 Eu2 O2 135.42(9) . . ?
O12 Eu2 C11 50.19(9) . . ?
O11 Eu2 C11 26.44(9) . . ?
O22 Eu2 C11 112.24(9) . . ?
O32 Eu2 C11 124.25(9) . . ?
O2 Eu2 C11 85.39(10) . . ?
O12 Eu2 C16 26.27(8) . . ?
O11 Eu2 C16 50.26(9) . . ?
O22 Eu2 C16 128.23(9) . . ?
O32 Eu2 C16 105.25(8) . . ?
O2 Eu2 C16 86.90(10) . . ?
C11 Eu2 C16 27.57(9) . . ?
O12 Eu2 Eu1 42.42(6) . . ?
O11 Eu2 Eu1 42.44(6) . . ?
O22 Eu2 Eu1 79.14(5) . . ?
O32 Eu2 Eu1 77.51(5) . . ?
O2 Eu2 Eu1 135.13(8) . . ?
C11 Eu2 Eu1 50.64(7) . . ?
C16 Eu2 Eu1 50.55(7) . . ?
O12 Eu2 Eu3 87.83(6) . . ?
O11 Eu2 Eu3 91.68(6) . . ?
O22 Eu2 Eu3 37.59(5) . . ?
O32 Eu2 Eu3 37.14(5) . . ?
O2 Eu2 Eu3 163.99(8) . . ?
C11 Eu2 Eu3 110.33(7) . . ?
C16 Eu2 Eu3 108.39(7) . . ?
Eu1 Eu2 Eu3 60.877(5) . . ?
O32 Eu3 O31 70.15(8) . . ?
O32 Eu3 O22 76.97(8) . . ?
O31 Eu3 O22 115.81(8) . . ?
O32 Eu3 O21 113.36(8) . . ?
O31 Eu3 O21 75.47(8) . . ?
O22 Eu3 O21 69.43(8) . . ?
O32 Eu3 C41 132.80(10) . . ?
O31 Eu3 C41 93.90(10) . . ?
O22 Eu3 C41 145.43(10) . . ?
O21 Eu3 C41 104.20(10) . . ?
O32 Eu3 C40 147.71(10) . . ?
O31 Eu3 C40 122.28(10) . . ?
O22 Eu3 C40 115.06(10) . . ?
O21 Eu3 C40 98.89(10) . . ?
C41 Eu3 C40 30.60(11) . . ?
O32 Eu3 C42 104.00(10) . . ?
O31 Eu3 C42 92.16(10) . . ?
O22 Eu3 C42 149.70(10) . . ?
O21 Eu3 C42 132.91(10) . . ?
C41 Eu3 C42 30.29(11) . . ?
C40 Eu3 C42 49.99(11) . . ?
O32 Eu3 C44 120.51(10) . . ?
O31 Eu3 C44 140.77(10) . . ?
O22 Eu3 C44 103.40(10) . . ?
O21 Eu3 C44 122.31(10) . . ?
C41 Eu3 C44 49.82(11) . . ?
C40 Eu3 C44 30.06(11) . . ?
C42 Eu3 C44 49.37(11) . . ?
O32 Eu3 C43 98.15(10) . . ?
O31 Eu3 C43 118.17(10) . . ?
O22 Eu3 C43 119.92(10) . . ?
O21 Eu3 C43 148.48(10) . . ?
C41 Eu3 C43 49.70(11) . . ?
C40 Eu3 C43 49.59(11) . . ?
C42 Eu3 C43 29.87(11) . . ?
C44 Eu3 C43 29.71(11) . . ?
O32 Eu3 C36 24.22(8) . . ?
O31 Eu3 C36 49.65(8) . . ?
O22 Eu3 C36 98.63(8) . . ?
O21 Eu3 C36 112.17(9) . . ?
C41 Eu3 C36 114.60(10) . . ?
C40 Eu3 C36 140.62(10) . . ?
C42 Eu3 C36 90.66(10) . . ?
C44 Eu3 C36 125.36(11) . . ?
C43 Eu3 C36 96.69(10) . . ?
O32 Eu3 C26 98.50(8) . . ?
O31 Eu3 C26 114.20(8) . . ?
O22 Eu3 C26 24.23(8) . . ?
O21 Eu3 C26 49.38(8) . . ?
C41 Eu3 C26 128.03(10) . . ?
C40 Eu3 C26 101.48(10) . . ?
C42 Eu3 C26 150.03(10) . . ?
C44 Eu3 C26 101.88(10) . . ?
C43 Eu3 C26 127.63(10) . . ?
C36 Eu3 C26 116.93(9) . . ?
O32 Eu3 C31 49.56(8) . . ?
O31 Eu3 C31 24.13(8) . . ?
O22 Eu3 C31 114.26(8) . . ?
O21 Eu3 C31 96.58(8) . . ?
C41 Eu3 C31 100.10(10) . . ?
C40 Eu3 C31 130.65(10) . . ?
C42 Eu3 C31 86.24(10) . . ?
C44 Eu3 C31 133.55(10) . . ?
C43 Eu3 C31 104.66(10) . . ?
C36 Eu3 C31 26.58(8) . . ?
C26 Eu3 C31 123.64(9) . . ?
C11 O11 Eu2 100.5(2) . . ?
C11 O11 Eu1 94.0(2) . . ?
Eu2 O11 Eu1 95.51(8) . . ?
C16 O12 Eu2 101.28(19) . . ?
C16 O12 Eu1 93.8(2) . . ?
Eu2 O12 Eu1 95.76(8) . . ?
C21 O21 Eu3 112.06(19) . . ?
C21 O21 Eu1 119.19(19) . . ?
Eu3 O21 Eu1 101.35(8) . . ?
C26 O22 Eu3 112.11(19) . . ?
C26 O22 Eu2 117.41(19) . . ?
Eu3 O22 Eu2 100.79(8) . . ?
C31 O31 Eu3 112.81(19) . . ?
C31 O31 Eu1 114.21(18) . . ?
Eu3 O31 Eu1 101.78(8) . . ?
C36 O32 Eu3 112.86(19) . . ?
C36 O32 Eu2 117.44(19) . . ?
Eu3 O32 Eu2 101.30(8) . . ?
C51 O1 C54 105.3(3) . . ?
C51 O1 Eu1 130.4(3) . . ?
C54 O1 Eu1 124.2(2) . . ?
C64B O2 C61B 108.0(9) . . ?
C64A O2 C61B 101.4(8) . . ?
C64B O2 C61A 96.1(10) . . ?
C64A O2 C61A 105.6(8) . . ?
C64B O2 Eu2 126.2(7) . . ?
C64A O2 Eu2 133.4(6) . . ?
C61B O2 Eu2 123.6(6) . . ?
C61A O2 Eu2 118.6(6) . . ?
O11 C11 C12 122.8(3) . . ?
O11 C11 C16 116.1(3) . . ?
C12 C11 C16 121.1(3) . . ?
C12 C11 Eu1 137.3(3) . . ?
C12 C11 Eu2 143.0(3) . . ?
C13 C12 C11 116.4(3) . . ?
C13 C12 C121 122.3(3) . . ?
C11 C12 C121 121.4(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 123.1(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C16 115.9(3) . . ?
C14 C15 C151 123.2(3) . . ?
C16 C15 C151 120.9(3) . . ?
O12 C16 C15 123.0(3) . . ?
O12 C16 C11 115.8(3) . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 Eu1 136.1(3) . . ?
C15 C16 Eu2 144.0(3) . . ?
O21 C21 C22 122.3(3) . . ?
O21 C21 C26 116.3(3) . . ?
C22 C21 C26 121.3(3) . . ?
C22 C21 Eu3 155.6(2) . . ?
C23 C22 C21 116.2(3) . . ?
C23 C22 C221 121.3(3) . . ?
C21 C22 C221 122.4(3) . . ?
C24 C23 C22 122.2(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 122.9(3) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 115.9(3) . . ?
C24 C25 C251 121.9(3) . . ?
C26 C25 C251 122.2(3) . . ?
O22 C26 C25 122.5(3) . . ?
O22 C26 C21 116.2(3) . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 Eu3 154.5(3) . . ?
O31 C31 C32 122.4(3) . . ?
O31 C31 C36 116.2(3) . . ?
C32 C31 C36 121.4(3) . . ?
C32 C31 Eu3 156.9(2) . . ?
C33 C32 C31 115.6(3) . . ?
C33 C32 C321 121.2(3) . . ?
C31 C32 C321 123.2(3) . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 116.2(3) . . ?
C36 C35 C351 122.7(3) . . ?
C34 C35 C351 121.1(3) . . ?
O32 C36 C35 122.4(3) . . ?
O32 C36 C31 115.9(3) . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 Eu3 155.9(3) . . ?
C44 C40 C41 107.6(3) . . ?
C44 C40 C45 126.6(4) . . ?
C41 C40 C45 125.7(3) . . ?
C44 C40 Eu3 76.5(2) . . ?
C41 C40 Eu3 74.15(19) . . ?
C45 C40 Eu3 117.0(2) . . ?
C42 C41 C40 107.9(3) . . ?
C42 C41 C46 126.5(4) . . ?
C40 C41 C46 125.6(4) . . ?
C42 C41 Eu3 76.6(2) . . ?
C40 C41 Eu3 75.2(2) . . ?
C46 C41 Eu3 114.7(2) . . ?
C41 C42 C43 108.1(3) . . ?
C41 C42 C47 126.3(4) . . ?
C43 C42 C47 125.6(4) . . ?
C41 C42 Eu3 73.2(2) . . ?
C43 C42 Eu3 76.5(2) . . ?
C47 C42 Eu3 117.8(2) . . ?
C44 C43 C42 107.7(3) . . ?
C44 C43 C48 126.1(4) . . ?
C42 C43 C48 126.0(4) . . ?
C44 C43 Eu3 74.1(2) . . ?
C42 C43 Eu3 73.6(2) . . ?
C48 C43 Eu3 122.6(3) . . ?
C40 C44 C43 108.7(3) . . ?
C40 C44 C49 125.1(4) . . ?
C43 C44 C49 126.0(4) . . ?
C40 C44 Eu3 73.4(2) . . ?
C43 C44 Eu3 76.2(2) . . ?
C49 C44 Eu3 121.4(3) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C51 C52 105.8(4) . . ?
O1 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O1 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
C51 C52 C53 105.9(4) . . ?
C51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C54 C53 C52 104.8(4) . . ?
C54 C53 H53A 110.8 . . ?
C52 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C52 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
O1 C54 C53 106.0(4) . . ?
O1 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
O1 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
O2 C61B C62B 107.1(9) . . ?
O2 C61B H61D 110.3 . . ?
C62B C61B H61D 110.3 . . ?
O2 C61B H61C 110.3 . . ?
C62B C61B H61C 110.3 . . ?
H61D C61B H61C 108.5 . . ?
C61A C62A C63A 102.1(9) . . ?
C61A C62A H62B 111.4 . . ?
C63A C62A H62B 111.4 . . ?
C61A C62A H62A 111.4 . . ?
C63A C62A H62A 111.4 . . ?
H62B C62A H62A 109.2 . . ?
C64A C63A C62A 106.9(9) . . ?
C64A C63A H63A 110.3 . . ?
C62A C63A H63A 110.3 . . ?
C64A C63A H63B 110.3 . . ?
C62A C63A H63B 110.3 . . ?
H63A C63A H63B 108.6 . . ?
O2 C64A C63A 110.6(9) . . ?
O2 C64A H64A 109.5 . . ?
C63A C64A H64A 109.5 . . ?
O2 C64A H64B 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 108.1 . . ?
C124 C121 C123 107.9(4) . . ?
C124 C121 C122 107.9(4) . . ?
C123 C121 C122 109.0(3) . . ?
C124 C121 C12 112.3(3) . . ?
C123 C121 C12 109.9(3) . . ?
C122 C121 C12 109.7(3) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C154 C151 C15 111.9(3) . . ?
C154 C151 C152 107.1(3) . . ?
C15 C151 C152 110.2(3) . . ?
C154 C151 C153 108.0(3) . . ?
C15 C151 C153 110.5(3) . . ?
C152 C151 C153 109.1(3) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C224 C221 C223 107.6(4) . . ?
C224 C221 C222 107.5(4) . . ?
C223 C221 C222 108.3(4) . . ?
C224 C221 C22 110.3(3) . . ?
C223 C221 C22 111.5(3) . . ?
C222 C221 C22 111.4(3) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C254 C251 C252 109.8(3) . . ?
C254 C251 C25 109.3(3) . . ?
C252 C251 C25 111.1(3) . . ?
C254 C251 C253 107.6(4) . . ?
C252 C251 C253 106.9(4) . . ?
C25 C251 C253 112.0(3) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C324 C321 C322 107.8(3) . . ?
C324 C321 C323 108.7(3) . . ?
C322 C321 C323 107.0(3) . . ?
C324 C321 C32 109.6(3) . . ?
C322 C321 C32 112.2(3) . . ?
C323 C321 C32 111.4(3) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
H32D C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C324 H32G 109.5 . . ?
C321 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C321 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C353 C351 C354 109.0(3) . . ?
C353 C351 C35 111.4(3) . . ?
C354 C351 C35 109.7(3) . . ?
C353 C351 C352 106.6(3) . . ?
C354 C351 C352 108.6(3) . . ?
C35 C351 C352 111.4(3) . . ?
C351 C352 H35A 109.5 . . ?
C351 C352 H35B 109.5 . . ?
H35A C352 H35B 109.5 . . ?
C351 C352 H35C 109.5 . . ?
H35A C352 H35C 109.5 . . ?
H35B C352 H35C 109.5 . . ?
C351 C353 H35D 109.5 . . ?
C351 C353 H35E 109.5 . . ?
H35D C353 H35E 109.5 . . ?
C351 C353 H35F 109.5 . . ?
H35D C353 H35F 109.5 . . ?
H35E C353 H35F 109.5 . . ?
C351 C354 H35G 109.5 . . ?
C351 C354 H35H 109.5 . . ?
H35G C354 H35H 109.5 . . ?
C351 C354 H35I 109.5 . . ?
H35G C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C62A C61A O2 106.7(10) . . ?
C62A C61A H61A 110.4 . . ?
O2 C61A H61A 110.4 . . ?
C62A C61A H61B 110.4 . . ?
O2 C61A H61B 110.4 . . ?
H61A C61A H61B 108.6 . . ?
O2 C64B C63B 110.4(12) . . ?
O2 C64B H64C 109.6 . . ?
C63B C64B H64C 109.6 . . ?
O2 C64B H64D 109.6 . . ?
C63B C64B H64D 109.6 . . ?
H64C C64B H64D 108.1 . . ?
C61B C62B C63B 101.9(9) . . ?
C61B C62B H62C 111.4 . . ?
C63B C62B H62C 111.4 . . ?
C61B C62B H62D 111.4 . . ?
C63B C62B H62D 111.4 . . ?
H62C C62B H62D 109.2 . . ?
C64B C63B C62B 102.5(10) . . ?
C64B C63B H63C 111.3 . . ?
C62B C63B H63C 111.3 . . ?
C64B C63B H63D 111.3 . . ?
C62B C63B H63D 111.3 . . ?
H63C C63B H63D 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.110
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1409392'
_audit_update_record             
;
2015-06-28 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H72 Mg2 O8, C4 H8 O'
_chemical_formula_sum            'C48 H80 Mg2 O9'
_chemical_formula_weight         849.74

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'
Mg Mg 0.0486 0.0363 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   21.0570(8)
_cell_length_b                   12.0413(5)
_cell_length_c                   19.0031(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7500(10)
_cell_angle_gamma                90.00
_cell_volume                     4794.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6735
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            36354
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.51
_reflns_number_total             10979
_reflns_number_gt                6770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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)+(0.0721P)²] where P=(Fo²+2Fc²)/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         10979
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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
Mg1 Mg 0.19792(3) 0.47935(6) 0.19253(3) 0.01824(16) Uani 1 1 d . . .
Mg2 Mg 0.25307(3) 0.69393(6) 0.21834(3) 0.01893(16) Uani 1 1 d . . .
O11 O 0.26277(6) 0.42590(12) 0.13542(7) 0.0225(3) Uani 1 1 d . . .
C11 C 0.32067(9) 0.41987(16) 0.17165(10) 0.0179(4) Uani 1 1 d . . .
O12 O 0.27870(6) 0.54332(11) 0.25101(7) 0.0184(3) Uani 1 1 d . . .
C12 C 0.37093(9) 0.35809(17) 0.14736(11) 0.0211(4) Uani 1 1 d . . .
C13 C 0.42817(9) 0.35456(18) 0.19148(11) 0.0249(5) Uani 1 1 d . . .
H13 H 0.4631 0.3137 0.1766 0.030 Uiso 1 1 calc R . .
C14 C 0.43576(9) 0.40839(18) 0.25599(11) 0.0245(5) Uani 1 1 d . . .
H14 H 0.4754 0.4018 0.2844 0.029 Uiso 1 1 calc R . .
C15 C 0.38704(9) 0.47250(16) 0.28120(11) 0.0197(4) Uani 1 1 d . . .
C16 C 0.32992(9) 0.48033(16) 0.23659(10) 0.0163(4) Uani 1 1 d . . .
O21 O 0.16245(6) 0.62343(11) 0.21720(7) 0.0189(3) Uani 1 1 d . . .
C21 C 0.11972(9) 0.69396(16) 0.18131(10) 0.0165(4) Uani 1 1 d . . .
O22 O 0.21094(6) 0.76919(12) 0.13654(7) 0.0221(3) Uani 1 1 d . . .
C22 C 0.05370(9) 0.69439(17) 0.18845(10) 0.0180(4) Uani 1 1 d . . .
C23 C 0.01696(9) 0.76950(17) 0.14551(11) 0.0228(5) Uani 1 1 d . . .
H23 H -0.0280 0.7697 0.1469 0.027 Uiso 1 1 calc R . .
C24 C 0.04343(9) 0.84345(17) 0.10111(11) 0.0228(5) Uani 1 1 d . . .
H24 H 0.0161 0.8926 0.0732 0.027 Uiso 1 1 calc R . .
C25 C 0.10885(9) 0.84831(17) 0.09588(10) 0.0192(4) Uani 1 1 d . . .
C26 C 0.14743(9) 0.77202(16) 0.13661(10) 0.0179(4) Uani 1 1 d . . .
O31 O 0.12799(6) 0.43942(12) 0.11188(7) 0.0248(3) Uani 1 1 d . . .
C31 C 0.11814(14) 0.5101(2) 0.05027(13) 0.0473(7) Uani 1 1 d . . .
H31A H 0.1586 0.5466 0.0411 0.057 Uiso 1 1 calc R . .
H31B H 0.0862 0.5682 0.0575 0.057 Uiso 1 1 calc R . .
C32 C 0.0953(2) 0.4387(3) -0.00920(15) 0.0823(12) Uani 1 1 d . . .
H32A H 0.1302 0.4223 -0.0389 0.099 Uiso 1 1 calc R . .
H32B H 0.0600 0.4750 -0.0390 0.099 Uiso 1 1 calc R . .
C33 C 0.0728(2) 0.3354(3) 0.02266(17) 0.0823(12) Uani 1 1 d . . .
H33A H 0.0268 0.3404 0.0289 0.099 Uiso 1 1 calc R . .
H33B H 0.0799 0.2703 -0.0074 0.099 Uiso 1 1 calc R . .
C34 C 0.11144(13) 0.3268(2) 0.09171(13) 0.0412(6) Uani 1 1 d . . .
H34A H 0.0865 0.2915 0.1272 0.049 Uiso 1 1 calc R . .
H34B H 0.1503 0.2821 0.0875 0.049 Uiso 1 1 calc R . .
O41 O 0.17969(6) 0.35284(11) 0.25932(7) 0.0239(3) Uani 1 1 d . . .
C41 C 0.21602(10) 0.24968(18) 0.25787(12) 0.0277(5) Uani 1 1 d . . .
H41A H 0.2456 0.2523 0.2206 0.033 Uiso 1 1 calc R . .
H41B H 0.1871 0.1852 0.2490 0.033 Uiso 1 1 calc R . .
C42 C 0.25210(11) 0.2423(2) 0.32968(13) 0.0364(6) Uani 1 1 d . . .
H42A H 0.2912 0.2884 0.3328 0.044 Uiso 1 1 calc R . .
H42B H 0.2638 0.1646 0.3420 0.044 Uiso 1 1 calc R . .
C43 C 0.20387(12) 0.2876(2) 0.37700(13) 0.0399(6) Uani 1 1 d . . .
H43A H 0.1727 0.2298 0.3874 0.048 Uiso 1 1 calc R . .
H43B H 0.2254 0.3162 0.4221 0.048 Uiso 1 1 calc R . .
C44 C 0.17180(10) 0.38048(19) 0.33298(11) 0.0277(5) Uani 1 1 d . . .
H44A H 0.1260 0.3851 0.3402 0.033 Uiso 1 1 calc R . .
H44B H 0.1922 0.4526 0.3460 0.033 Uiso 1 1 calc R . .
O51 O 0.25073(7) 0.80689(12) 0.29796(7) 0.0264(3) Uani 1 1 d . . .
C51 C 0.24706(16) 0.7780(2) 0.37055(13) 0.0562(8) Uani 1 1 d . . .
H51A H 0.2900 0.7603 0.3941 0.067 Uiso 1 1 calc R . .
H51B H 0.2189 0.7128 0.3743 0.067 Uiso 1 1 calc R . .
C52 C 0.2200(2) 0.8780(3) 0.40337(18) 0.1089(18) Uani 1 1 d . . .
H52A H 0.1911 0.8556 0.4388 0.131 Uiso 1 1 calc R . .
H52B H 0.2547 0.9244 0.4270 0.131 Uiso 1 1 calc R . .
C53 C 0.18635(19) 0.9370(3) 0.34779(19) 0.0805(12) Uani 1 1 d . . .
H53A H 0.1868 1.0175 0.3583 0.097 Uiso 1 1 calc R . .
H53B H 0.1414 0.9116 0.3407 0.097 Uiso 1 1 calc R . .
C54 C 0.21917(13) 0.9142(2) 0.28390(13) 0.0420(6) Uani 1 1 d . . .
H54A H 0.1881 0.9101 0.2413 0.050 Uiso 1 1 calc R . .
H54B H 0.2508 0.9729 0.2768 0.050 Uiso 1 1 calc R . .
O61 O 0.34036(6) 0.73246(12) 0.18016(8) 0.0266(3) Uani 1 1 d . . .
C61 C 0.35332(11) 0.6740(2) 0.11603(13) 0.0376(6) Uani 1 1 d . . .
H61A H 0.3137 0.6405 0.0927 0.045 Uiso 1 1 calc R . .
H61B H 0.3851 0.6144 0.1272 0.045 Uiso 1 1 calc R . .
C62 C 0.37913(15) 0.7605(2) 0.06858(15) 0.0556(8) Uani 1 1 d . . .
H62A H 0.4258 0.7518 0.0677 0.067 Uiso 1 1 calc R . .
H62B H 0.3584 0.7539 0.0197 0.067 Uiso 1 1 calc R . .
C63 C 0.36394(14) 0.8693(2) 0.09989(15) 0.0522(7) Uani 1 1 d . . .
H63A H 0.3971 0.9252 0.0923 0.063 Uiso 1 1 calc R . .
H63B H 0.3220 0.8972 0.0790 0.063 Uiso 1 1 calc R . .
C64 C 0.36276(12) 0.8451(2) 0.17590(14) 0.0427(6) Uani 1 1 d . . .
H64A H 0.4060 0.8527 0.2011 0.051 Uiso 1 1 calc R . .
H64B H 0.3337 0.8969 0.1973 0.051 Uiso 1 1 calc R . .
O71 O 0.36762(8) 0.03176(15) 0.32112(11) 0.0519(5) Uani 1 1 d . . .
C71 C 0.40329(13) 0.1078(3) 0.28418(16) 0.0547(8) Uani 1 1 d . . .
H71A H 0.3775 0.1748 0.2709 0.066 Uiso 1 1 calc R . .
H71B H 0.4162 0.0733 0.2405 0.066 Uiso 1 1 calc R . .
C72 C 0.46027(16) 0.1379(3) 0.33256(19) 0.0778(11) Uani 1 1 d . . .
H72A H 0.4544 0.2113 0.3544 0.093 Uiso 1 1 calc R . .
H72B H 0.4987 0.1408 0.3065 0.093 Uiso 1 1 calc R . .
C73 C 0.46712(12) 0.0492(2) 0.38784(14) 0.0434(6) Uani 1 1 d . . .
H73A H 0.4631 0.0804 0.4354 0.052 Uiso 1 1 calc R . .
H73B H 0.5088 0.0111 0.3882 0.052 Uiso 1 1 calc R . .
C74 C 0.41271(13) -0.0294(2) 0.36574(15) 0.0468(7) Uani 1 1 d . . .
H74A H 0.4283 -0.0939 0.3401 0.056 Uiso 1 1 calc R . .
H74B H 0.3932 -0.0568 0.4077 0.056 Uiso 1 1 calc R . .
C121 C 0.36281(10) 0.29969(19) 0.07542(11) 0.0275(5) Uani 1 1 d . . .
C122 C 0.34287(11) 0.3838(2) 0.01699(12) 0.0378(6) Uani 1 1 d . . .
H12A H 0.3020 0.4173 0.0256 0.057 Uiso 1 1 calc R . .
H12B H 0.3384 0.3459 -0.0289 0.057 Uiso 1 1 calc R . .
H12C H 0.3754 0.4419 0.0168 0.057 Uiso 1 1 calc R . .
C123 C 0.31177(11) 0.2087(2) 0.07620(13) 0.0376(6) Uani 1 1 d . . .
H12D H 0.3249 0.1547 0.1134 0.056 Uiso 1 1 calc R . .
H12E H 0.3069 0.1710 0.0303 0.056 Uiso 1 1 calc R . .
H12F H 0.2710 0.2422 0.0854 0.056 Uiso 1 1 calc R . .
C124 C 0.42474(11) 0.2435(2) 0.05758(14) 0.0412(6) Uani 1 1 d . . .
H12G H 0.4583 0.2996 0.0563 0.062 Uiso 1 1 calc R . .
H12H H 0.4174 0.2073 0.0113 0.062 Uiso 1 1 calc R . .
H12I H 0.4380 0.1879 0.0938 0.062 Uiso 1 1 calc R . .
C151 C 0.39783(9) 0.53139(17) 0.35309(11) 0.0225(5) Uani 1 1 d . . .
C152 C 0.40427(10) 0.65694(18) 0.34186(12) 0.0292(5) Uani 1 1 d . . .
H15A H 0.4390 0.6712 0.3124 0.044 Uiso 1 1 calc R . .
H15B H 0.4137 0.6936 0.3877 0.044 Uiso 1 1 calc R . .
H15C H 0.3642 0.6862 0.3183 0.044 Uiso 1 1 calc R . .
C153 C 0.34294(10) 0.5072(2) 0.39880(11) 0.0309(5) Uani 1 1 d . . .
H15D H 0.3024 0.5304 0.3733 0.046 Uiso 1 1 calc R . .
H15E H 0.3500 0.5484 0.4434 0.046 Uiso 1 1 calc R . .
H15F H 0.3415 0.4275 0.4088 0.046 Uiso 1 1 calc R . .
C154 C 0.45956(11) 0.4926(2) 0.39623(12) 0.0342(6) Uani 1 1 d . . .
H15G H 0.4577 0.4121 0.4037 0.051 Uiso 1 1 calc R . .
H15H H 0.4641 0.5305 0.4421 0.051 Uiso 1 1 calc R . .
H15I H 0.4963 0.5103 0.3704 0.051 Uiso 1 1 calc R . .
C221 C 0.02291(9) 0.62078(18) 0.24183(11) 0.0220(5) Uani 1 1 d . . .
C222 C 0.05581(11) 0.6407(2) 0.31647(12) 0.0346(6) Uani 1 1 d . . .
H22A H 0.1014 0.6238 0.3173 0.052 Uiso 1 1 calc R . .
H22B H 0.0366 0.5925 0.3501 0.052 Uiso 1 1 calc R . .
H22C H 0.0504 0.7185 0.3297 0.052 Uiso 1 1 calc R . .
C223 C 0.02637(10) 0.49728(18) 0.22282(12) 0.0301(5) Uani 1 1 d . . .
H22D H 0.0050 0.4852 0.1752 0.045 Uiso 1 1 calc R . .
H22E H 0.0051 0.4532 0.2570 0.045 Uiso 1 1 calc R . .
H22F H 0.0712 0.4745 0.2242 0.045 Uiso 1 1 calc R . .
C224 C -0.04818(10) 0.6471(2) 0.24399(12) 0.0339(6) Uani 1 1 d . . .
H22G H -0.0533 0.7262 0.2542 0.051 Uiso 1 1 calc R . .
H22H H -0.0652 0.6027 0.2810 0.051 Uiso 1 1 calc R . .
H22I H -0.0715 0.6293 0.1981 0.051 Uiso 1 1 calc R . .
C251 C 0.13892(10) 0.93474(18) 0.05016(11) 0.0260(5) Uani 1 1 d . . .
C252 C 0.18418(11) 1.0106(2) 0.09661(13) 0.0365(6) Uani 1 1 d . . .
H25A H 0.2039 1.0642 0.0667 0.055 Uiso 1 1 calc R . .
H25B H 0.2175 0.9656 0.1226 0.055 Uiso 1 1 calc R . .
H25C H 0.1601 1.0504 0.1302 0.055 Uiso 1 1 calc R . .
C253 C 0.17566(11) 0.8761(2) -0.00510(12) 0.0362(6) Uani 1 1 d . . .
H25D H 0.1458 0.8331 -0.0373 0.054 Uiso 1 1 calc R . .
H25E H 0.2076 0.8262 0.0189 0.054 Uiso 1 1 calc R . .
H25F H 0.1970 0.9317 -0.0322 0.054 Uiso 1 1 calc R . .
C254 C 0.08882(11) 1.0091(2) 0.01016(13) 0.0349(6) Uani 1 1 d . . .
H25G H 0.0582 0.9630 -0.0191 0.052 Uiso 1 1 calc R . .
H25H H 0.1098 1.0605 -0.0201 0.052 Uiso 1 1 calc R . .
H25I H 0.0663 1.0514 0.0441 0.052 Uiso 1 1 calc R . .


_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
Mg1 O11 1.9374(14) . ?
Mg1 O21 1.9641(15) . ?
Mg1 O41 2.0437(15) . ?
Mg1 O31 2.0726(15) . ?
Mg1 O12 2.0841(14) . ?
Mg1 Mg2 2.8550(10) . ?
Mg2 O22 1.9360(15) . ?
Mg2 O12 1.9745(15) . ?
Mg2 O51 2.0388(16) . ?
Mg2 O21 2.0866(14) . ?
Mg2 O61 2.0946(15) . ?
O11 C11 1.341(2) . ?
C11 C12 1.409(3) . ?
C11 C16 1.429(3) . ?
O12 C16 1.368(2) . ?
C12 C13 1.398(3) . ?
C12 C121 1.532(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(3) . ?
C15 C151 1.536(3) . ?
O21 C21 1.369(2) . ?
C21 C22 1.410(3) . ?
C21 C26 1.430(3) . ?
O22 C26 1.338(2) . ?
C22 C23 1.399(3) . ?
C22 C221 1.538(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(3) . ?
C25 C251 1.533(3) . ?
O31 C34 1.443(3) . ?
O31 C31 1.445(3) . ?
C31 C32 1.462(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.481(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.476(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O41 C41 1.461(2) . ?
O41 C44 1.464(2) . ?
C41 C42 1.496(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O51 C51 1.432(3) . ?
O51 C54 1.465(3) . ?
C51 C52 1.495(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.404(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.482(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O61 C64 1.441(3) . ?
O61 C61 1.456(3) . ?
C61 C62 1.513(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.487(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.476(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O71 C71 1.415(3) . ?
O71 C74 1.415(3) . ?
C71 C72 1.481(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.495(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.512(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C121 C122 1.530(3) . ?
C121 C123 1.536(3) . ?
C121 C124 1.537(3) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C151 C152 1.535(3) . ?
C151 C154 1.539(3) . ?
C151 C153 1.541(3) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C221 C222 1.534(3) . ?
C221 C223 1.534(3) . ?
C221 C224 1.535(3) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C251 C254 1.527(3) . ?
C251 C252 1.534(3) . ?
C251 C253 1.537(3) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 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 Mg1 O21 137.17(7) . . ?
O11 Mg1 O41 106.68(6) . . ?
O21 Mg1 O41 114.24(6) . . ?
O11 Mg1 O31 89.84(6) . . ?
O21 Mg1 O31 97.04(6) . . ?
O41 Mg1 O31 97.04(6) . . ?
O11 Mg1 O12 80.68(6) . . ?
O21 Mg1 O12 81.71(6) . . ?
O41 Mg1 O12 97.95(6) . . ?
O31 Mg1 O12 164.05(6) . . ?
O11 Mg1 Mg2 95.71(5) . . ?
O21 Mg1 Mg2 46.96(4) . . ?
O41 Mg1 Mg2 131.79(5) . . ?
O31 Mg1 Mg2 125.71(5) . . ?
O12 Mg1 Mg2 43.75(4) . . ?
O22 Mg2 O12 140.47(7) . . ?
O22 Mg2 O51 103.91(7) . . ?
O12 Mg2 O51 113.93(6) . . ?
O22 Mg2 O21 80.62(6) . . ?
O12 Mg2 O21 81.40(6) . . ?
O51 Mg2 O21 100.90(6) . . ?
O22 Mg2 O61 88.03(6) . . ?
O12 Mg2 O61 95.20(6) . . ?
O51 Mg2 O61 101.34(6) . . ?
O21 Mg2 O61 156.90(7) . . ?
O22 Mg2 Mg1 98.04(5) . . ?
O12 Mg2 Mg1 46.88(4) . . ?
O51 Mg2 Mg1 133.76(5) . . ?
O21 Mg2 Mg1 43.47(4) . . ?
O61 Mg2 Mg1 119.80(5) . . ?
C11 O11 Mg1 112.71(12) . . ?
O11 C11 C12 122.32(18) . . ?
O11 C11 C16 117.01(16) . . ?
C12 C11 C16 120.67(17) . . ?
C16 O12 Mg2 129.96(12) . . ?
C16 O12 Mg1 107.81(11) . . ?
Mg2 O12 Mg1 89.37(6) . . ?
C13 C12 C11 116.77(19) . . ?
C13 C12 C121 122.25(18) . . ?
C11 C12 C121 120.97(18) . . ?
C14 C13 C12 122.26(19) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 122.45(19) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 116.20(19) . . ?
C16 C15 C151 123.20(17) . . ?
C14 C15 C151 120.59(18) . . ?
O12 C16 C15 124.14(18) . . ?
O12 C16 C11 114.41(16) . . ?
C15 C16 C11 121.44(17) . . ?
C21 O21 Mg1 132.52(12) . . ?
C21 O21 Mg2 107.91(11) . . ?
Mg1 O21 Mg2 89.58(6) . . ?
O21 C21 C22 124.02(17) . . ?
O21 C21 C26 114.64(16) . . ?
C22 C21 C26 121.31(17) . . ?
C26 O22 Mg2 112.88(11) . . ?
C23 C22 C21 116.05(18) . . ?
C23 C22 C221 120.81(17) . . ?
C21 C22 C221 123.10(17) . . ?
C24 C23 C22 122.65(18) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 122.22(19) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 117.03(18) . . ?
C24 C25 C251 122.48(18) . . ?
C26 C25 C251 120.46(17) . . ?
O22 C26 C25 122.59(17) . . ?
O22 C26 C21 116.83(17) . . ?
C25 C26 C21 120.58(17) . . ?
C34 O31 C31 109.08(17) . . ?
C34 O31 Mg1 123.33(13) . . ?
C31 O31 Mg1 119.74(14) . . ?
O31 C31 C32 106.8(2) . . ?
O31 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O31 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 C33 105.7(2) . . ?
C31 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 104.6(3) . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
O31 C34 C33 105.5(2) . . ?
O31 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O31 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C41 O41 C44 108.73(15) . . ?
C41 O41 Mg1 119.40(12) . . ?
C44 O41 Mg1 118.07(12) . . ?
O41 C41 C42 104.62(17) . . ?
O41 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O41 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 102.09(19) . . ?
C41 C42 H42A 111.4 . . ?
C43 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C43 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C44 C43 C42 103.01(19) . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C42 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
O41 C44 C43 105.85(17) . . ?
O41 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O41 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C51 O51 C54 108.82(17) . . ?
C51 O51 Mg2 124.09(15) . . ?
C54 O51 Mg2 119.82(13) . . ?
O51 C51 C52 105.4(2) . . ?
O51 C51 H51A 110.7 . . ?
C52 C51 H51A 110.7 . . ?
O51 C51 H51B 110.7 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C53 C52 C51 106.2(3) . . ?
C53 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C52 C53 C54 106.3(3) . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O51 C54 C53 104.7(2) . . ?
O51 C54 H54A 110.8 . . ?
C53 C54 H54A 110.8 . . ?
O51 C54 H54B 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C64 O61 C61 108.53(16) . . ?
C64 O61 Mg2 122.11(14) . . ?
C61 O61 Mg2 115.30(12) . . ?
O61 C61 C62 106.0(2) . . ?
O61 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O61 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 105.3(2) . . ?
C63 C62 H62A 110.7 . . ?
C61 C62 H62A 110.7 . . ?
C63 C62 H62B 110.7 . . ?
C61 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
C64 C63 C62 104.0(2) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 109.0 . . ?
O61 C64 C63 106.2(2) . . ?
O61 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
O61 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C71 O71 C74 106.1(2) . . ?
O71 C71 C72 106.7(2) . . ?
O71 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O71 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 C73 106.1(2) . . ?
C71 C72 H72A 110.5 . . ?
C73 C72 H72A 110.5 . . ?
C71 C72 H72B 110.5 . . ?
C73 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 C74 103.6(2) . . ?
C72 C73 H73A 111.0 . . ?
C74 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
C74 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
O71 C74 C73 106.6(2) . . ?
O71 C74 H74A 110.4 . . ?
C73 C74 H74A 110.4 . . ?
O71 C74 H74B 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C122 C121 C12 110.00(18) . . ?
C122 C121 C123 109.74(19) . . ?
C12 C121 C123 109.55(17) . . ?
C122 C121 C124 107.95(19) . . ?
C12 C121 C124 112.19(18) . . ?
C123 C121 C124 107.35(19) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C152 C151 C15 109.78(17) . . ?
C152 C151 C154 106.96(17) . . ?
C15 C151 C154 112.04(17) . . ?
C152 C151 C153 110.26(18) . . ?
C15 C151 C153 111.20(17) . . ?
C154 C151 C153 106.47(18) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C222 C221 C223 109.98(18) . . ?
C222 C221 C224 107.12(17) . . ?
C223 C221 C224 106.03(17) . . ?
C222 C221 C22 109.78(17) . . ?
C223 C221 C22 111.73(16) . . ?
C224 C221 C22 112.04(17) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C254 C251 C25 112.09(17) . . ?
C254 C251 C252 107.21(19) . . ?
C25 C251 C252 110.26(18) . . ?
C254 C251 C253 107.41(18) . . ?
C25 C251 C253 109.89(18) . . ?
C252 C251 C253 109.90(18) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.054
