# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mr01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H31 K O'
_chemical_formula_weight         290.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   10.1190(2)
_cell_length_b                   10.7148(6)
_cell_length_c                   16.4367(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1782.11(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6240
_cell_measurement_theta_min      4.1225
_cell_measurement_theta_max      75.7156

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18651
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.93
_diffrn_reflns_theta_max         75.90
_reflns_number_total             3697
_reflns_number_gt                3227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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. 

 The hydrogens at C1 and C5 were refined freely. Methyl groups were refined
 as rigid groups allowed to rotate but not tip. Other hydrogens were
 refined using a riding model starting from calculated positions.
;

_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)+(0.0707P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.494(15)
_chemical_absolute_configuration .
_refine_ls_number_reflns         3697
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
K K 0.26134(4) 0.32658(4) 0.50065(4) 0.02757(15) Uani 1 1 d . . .
O O 0.33500(16) 0.57420(17) 0.50685(13) 0.0353(4) Uani 1 1 d . . .
C1 C 0.0241(3) 0.1876(3) 0.59660(17) 0.0290(6) Uani 1 1 d . . .
H1A H 0.035(4) 0.158(4) 0.655(2) 0.049(10) Uiso 1 1 d . . .
H1B H 0.036(3) 0.124(3) 0.550(2) 0.038(9) Uiso 1 1 d . . .
C2 C -0.0102(2) 0.3109(3) 0.58321(15) 0.0230(5) Uani 1 1 d . . .
C3 C -0.02598(17) 0.37045(18) 0.50572(17) 0.0216(4) Uani 1 1 d . . .
H3 H -0.0497 0.4561 0.5086 0.026 Uiso 1 1 calc R . .
C4 C -0.0122(2) 0.3235(3) 0.42501(15) 0.0224(5) Uani 1 1 d . . .
C5 C 0.0223(3) 0.2048(3) 0.40224(18) 0.0278(6) Uani 1 1 d . . .
H5A H 0.028(3) 0.179(4) 0.341(2) 0.044(10) Uiso 1 1 d . . .
H5B H 0.046(4) 0.142(4) 0.441(2) 0.043(10) Uiso 1 1 d . . .
C6 C -0.0264(3) 0.3972(3) 0.65892(16) 0.0279(6) Uani 1 1 d . . .
C7 C -0.0468(4) 0.3249(4) 0.73818(18) 0.0472(8) Uani 1 1 d . . .
H7A H -0.0629 0.3837 0.7828 0.071 Uiso 1 1 calc R . .
H7B H 0.0325 0.2755 0.7501 0.071 Uiso 1 1 calc R . .
H7C H -0.1229 0.2690 0.7325 0.071 Uiso 1 1 calc R . .
C8 C -0.1449(3) 0.4855(3) 0.65038(17) 0.0348(6) Uani 1 1 d . . .
H8A H -0.2254 0.4365 0.6417 0.052 Uiso 1 1 calc R . .
H8B H -0.1308 0.5412 0.6039 0.052 Uiso 1 1 calc R . .
H8C H -0.1541 0.5352 0.7001 0.052 Uiso 1 1 calc R . .
C9 C 0.1003(3) 0.4753(3) 0.6676(2) 0.0412(7) Uani 1 1 d . . .
H9A H 0.1132 0.5255 0.6184 0.062 Uiso 1 1 calc R . .
H9B H 0.1762 0.4195 0.6750 0.062 Uiso 1 1 calc R . .
H9C H 0.0924 0.5305 0.7149 0.062 Uiso 1 1 calc R . .
C10 C -0.0331(3) 0.4217(3) 0.35594(16) 0.0282(5) Uani 1 1 d . . .
C11 C -0.0576(4) 0.3629(3) 0.27276(18) 0.0467(8) Uani 1 1 d . . .
H11A H -0.0744 0.4288 0.2327 0.070 Uiso 1 1 calc R . .
H11B H -0.1344 0.3075 0.2758 0.070 Uiso 1 1 calc R . .
H11C H 0.0203 0.3148 0.2564 0.070 Uiso 1 1 calc R . .
C12 C -0.1514(3) 0.5082(3) 0.37260(17) 0.0368(7) Uani 1 1 d . . .
H12A H -0.1355 0.5555 0.4227 0.055 Uiso 1 1 calc R . .
H12B H -0.2318 0.4581 0.3787 0.055 Uiso 1 1 calc R . .
H12C H -0.1623 0.5662 0.3270 0.055 Uiso 1 1 calc R . .
C13 C 0.0931(3) 0.5016(3) 0.3502(2) 0.0454(8) Uani 1 1 d . . .
H13A H 0.1685 0.4480 0.3368 0.055 Uiso 1 1 calc R . .
H13B H 0.1090 0.5429 0.4025 0.055 Uiso 1 1 calc R . .
H13C H 0.0820 0.5648 0.3076 0.055 Uiso 1 1 calc R . .
C14 C 0.3850(3) 0.6478(4) 0.4417(2) 0.0496(9) Uani 1 1 d . . .
H14A H 0.3250 0.7187 0.4306 0.059 Uiso 1 1 calc R . .
H14B H 0.3925 0.5968 0.3917 0.059 Uiso 1 1 calc R . .
C15 C 0.5201(3) 0.6952(3) 0.4674(2) 0.0450(8) Uani 1 1 d . . .
H15A H 0.5904 0.6574 0.4335 0.054 Uiso 1 1 calc R . .
H15B H 0.5249 0.7872 0.4622 0.054 Uiso 1 1 calc R . .
C16 C 0.5345(3) 0.6561(3) 0.55522(19) 0.0387(7) Uani 1 1 d . . .
H16A H 0.5674 0.7260 0.5890 0.046 Uiso 1 1 calc R . .
H16B H 0.5960 0.5847 0.5604 0.046 Uiso 1 1 calc R . .
C17 C 0.3951(3) 0.6191(3) 0.57998(19) 0.0381(7) Uani 1 1 d . . .
H17A H 0.3971 0.5531 0.6221 0.046 Uiso 1 1 calc R . .
H17B H 0.3462 0.6920 0.6016 0.046 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
K O 2.7577(18) . ?
K C3 2.9463(18) . ?
K C3 3.0166(19) 4_556 ?
K C4 3.034(2) . ?
K C4 3.054(2) 4_556 ?
K C2 3.068(3) 4_556 ?
K C2 3.069(2) . ?
K C5 3.104(3) 4_556 ?
K C1 3.106(3) 4_556 ?
K C5 3.189(3) . ?
K C1 3.235(3) . ?
O C14 1.422(4) . ?
O C17 1.431(4) . ?
C1 C2 1.384(5) . ?
C1 K 3.106(3) 4_456 ?
C2 C3 1.434(4) . ?
C2 C6 1.559(4) . ?
C2 K 3.068(3) 4_456 ?
C3 C4 1.426(4) . ?
C3 K 3.0166(19) 4_456 ?
C4 C5 1.370(4) . ?
C4 C10 1.562(4) . ?
C4 K 3.054(2) 4_456 ?
C5 K 3.104(3) 4_456 ?
C6 C7 1.530(4) . ?
C6 C8 1.533(4) . ?
C6 C9 1.538(4) . ?
C10 C11 1.525(4) . ?
C10 C12 1.539(4) . ?
C10 C13 1.540(4) . ?
C14 C15 1.518(4) . ?
C15 C16 1.511(4) . ?
C16 C17 1.521(4) . ?

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
O K C3 96.44(5) . . ?
O K C3 118.80(5) . 4_556 ?
C3 K C3 144.75(4) . 4_556 ?
O K C4 105.80(7) . . ?
C3 K C4 27.53(7) . . ?
C3 K C4 128.96(7) 4_556 . ?
O K C4 106.79(7) . 4_556 ?
C3 K C4 144.39(7) . 4_556 ?
C3 K C4 27.15(7) 4_556 4_556 ?
C4 K C4 147.40(3) . 4_556 ?
O K C2 105.95(7) . 4_556 ?
C3 K C2 146.38(7) . 4_556 ?
C3 K C2 27.24(7) 4_556 4_556 ?
C4 K C2 119.86(8) . 4_556 ?
C4 K C2 50.34(6) 4_556 4_556 ?
O K C2 106.16(7) . . ?
C3 K C2 27.48(7) . . ?
C3 K C2 128.00(7) 4_556 . ?
C4 K C2 50.50(5) . . ?
C4 K C2 117.78(7) 4_556 . ?
C2 K C2 147.87(3) 4_556 . ?
O K C5 81.69(7) . 4_556 ?
C3 K C5 147.38(8) . 4_556 ?
C3 K C5 48.32(7) 4_556 4_556 ?
C4 K C5 170.24(7) . 4_556 ?
C4 K C5 25.70(8) 4_556 4_556 ?
C2 K C5 62.48(7) 4_556 4_556 ?
C2 K C5 121.90(7) . 4_556 ?
O K C1 80.49(7) . 4_556 ?
C3 K C1 150.12(8) . 4_556 ?
C3 K C1 48.49(7) 4_556 4_556 ?
C4 K C1 124.71(7) . 4_556 ?
C4 K C1 62.48(7) 4_556 4_556 ?
C2 K C1 25.89(9) 4_556 4_556 ?
C2 K C1 172.40(8) . 4_556 ?
C5 K C1 62.04(6) 4_556 4_556 ?
O K C5 128.12(7) . . ?
C3 K C5 48.02(7) . . ?
C3 K C5 103.72(7) 4_556 . ?
C4 K C5 25.28(8) . . ?
C4 K C5 123.83(8) 4_556 . ?
C2 K C5 98.46(7) 4_556 . ?
C2 K C5 61.50(6) . . ?
C5 K C5 149.52(3) 4_556 . ?
C1 K C5 111.60(8) 4_556 . ?
O K C1 128.71(7) . . ?
C3 K C1 47.74(7) . . ?
C3 K C1 102.95(7) 4_556 . ?
C4 K C1 61.18(6) . . ?
C4 K C1 96.86(7) 4_556 . ?
C2 K C1 123.85(9) 4_556 . ?
C2 K C1 25.18(9) . . ?
C5 K C1 109.31(7) 4_556 . ?
C1 K C1 149.71(3) 4_556 . ?
C5 K C1 59.75(6) . . ?
C14 O C17 107.1(2) . . ?
C14 O K 127.0(2) . . ?
C17 O K 118.02(17) . . ?
C2 C1 K 75.52(15) . 4_456 ?
C2 C1 K 70.68(16) . . ?
K C1 K 114.00(8) 4_456 . ?
C1 C2 C3 126.5(2) . . ?
C1 C2 C6 117.8(2) . . ?
C3 C2 C6 115.7(2) . . ?
C1 C2 K 78.59(17) . 4_456 ?
C3 C2 K 74.38(12) . 4_456 ?
C6 C2 K 124.35(16) . 4_456 ?
C1 C2 K 84.14(16) . . ?
C3 C2 K 71.48(12) . . ?
C6 C2 K 114.49(16) . . ?
K C2 K 120.15(8) 4_456 . ?
C4 C3 C2 131.20(19) . . ?
C4 C3 K 79.68(12) . . ?
C2 C3 K 81.04(13) . . ?
C4 C3 K 77.90(13) . 4_456 ?
C2 C3 K 78.39(13) . 4_456 ?
K C3 K 126.26(7) . 4_456 ?
C5 C4 C3 127.3(2) . . ?
C5 C4 C10 117.4(2) . . ?
C3 C4 C10 115.2(2) . . ?
C5 C4 K 83.67(16) . . ?
C3 C4 K 72.79(11) . . ?
C10 C4 K 114.45(15) . . ?
C5 C4 K 79.17(16) . 4_456 ?
C3 C4 K 74.94(12) . 4_456 ?
C10 C4 K 122.92(15) . 4_456 ?
K C4 K 121.75(8) . 4_456 ?
C4 C5 K 75.14(15) . 4_456 ?
C4 C5 K 71.04(15) . . ?
K C5 K 115.39(9) 4_456 . ?
C7 C6 C8 106.6(2) . . ?
C7 C6 C9 108.0(3) . . ?
C8 C6 C9 109.0(2) . . ?
C7 C6 C2 113.2(2) . . ?
C8 C6 C2 112.0(2) . . ?
C9 C6 C2 108.0(2) . . ?
C11 C10 C12 106.4(2) . . ?
C11 C10 C13 108.0(3) . . ?
C12 C10 C13 108.7(2) . . ?
C11 C10 C4 113.3(2) . . ?
C12 C10 C4 112.5(2) . . ?
C13 C10 C4 107.9(2) . . ?
O C14 C15 107.3(2) . . ?
C16 C15 C14 105.0(3) . . ?
C15 C16 C17 103.8(2) . . ?
O C17 C16 104.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 K O C14 -105.8(2) . . . . ?
C3 K O C14 74.9(2) 4_556 . . . ?
C4 K O C14 -79.4(2) . . . . ?
C4 K O C14 101.5(2) 4_556 . . . ?
C2 K O C14 48.8(2) 4_556 . . . ?
C2 K O C14 -132.1(2) . . . . ?
C5 K O C14 107.0(2) 4_556 . . . ?
C1 K O C14 44.1(2) 4_556 . . . ?
C5 K O C14 -65.9(2) . . . . ?
C1 K O C14 -144.9(2) . . . . ?
C3 K O C17 109.27(19) . . . . ?
C3 K O C17 -70.0(2) 4_556 . . . ?
C4 K O C17 135.70(18) . . . . ?
C4 K O C17 -43.44(19) 4_556 . . . ?
C2 K O C17 -96.06(19) 4_556 . . . ?
C2 K O C17 83.02(19) . . . . ?
C5 K O C17 -37.89(19) 4_556 . . . ?
C1 K O C17 -100.76(19) 4_556 . . . ?
C5 K O C17 149.18(18) . . . . ?
C1 K O C17 70.2(2) . . . . ?
O K C1 C2 29.96(18) . . . . ?
C3 K C1 C2 -27.77(14) . . . . ?
C3 K C1 C2 174.83(15) 4_556 . . . ?
C4 K C1 C2 -57.59(15) . . . . ?
C4 K C1 C2 147.94(15) 4_556 . . . ?
C2 K C1 C2 -165.96(12) 4_556 . . . ?
C5 K C1 C2 124.80(15) 4_556 . . . ?
C1 K C1 C2 -167.86(16) 4_556 . . . ?
C5 K C1 C2 -86.68(16) . . . . ?
O K C1 K 93.46(11) . . . 4_456 ?
C3 K C1 K 35.73(8) . . . 4_456 ?
C3 K C1 K -121.67(10) 4_556 . . 4_456 ?
C4 K C1 K 5.91(9) . . . 4_456 ?
C4 K C1 K -148.56(10) 4_556 . . 4_456 ?
C2 K C1 K -102.46(10) 4_556 . . 4_456 ?
C2 K C1 K 63.50(14) . . . 4_456 ?
C5 K C1 K -171.70(8) 4_556 . . 4_456 ?
C1 K C1 K -104.36(15) 4_556 . . 4_456 ?
C5 K C1 K -23.18(8) . . . 4_456 ?
K C1 C2 C3 -60.6(2) 4_456 . . . ?
K C1 C2 C3 61.8(2) . . . . ?
K C1 C2 C6 123.0(2) 4_456 . . . ?
K C1 C2 C6 -114.6(2) . . . . ?
K C1 C2 K 122.39(6) . . . 4_456 ?
K C1 C2 K -122.39(6) 4_456 . . . ?
O K C2 C1 -156.06(15) . . . . ?
C3 K C2 C1 131.6(2) . . . . ?
C3 K C2 C1 -6.40(18) 4_556 . . . ?
C4 K C2 C1 106.6(2) . . . . ?
C4 K C2 C1 -36.56(18) 4_556 . . . ?
C2 K C2 C1 22.26(18) 4_556 . . . ?
C5 K C2 C1 -65.89(17) 4_556 . . . ?
C1 K C2 C1 53.4(7) 4_556 . . . ?
C5 K C2 C1 78.91(16) . . . . ?
O K C2 C3 72.30(14) . . . . ?
C3 K C2 C3 -138.04(11) 4_556 . . . ?
C4 K C2 C3 -25.09(12) . . . . ?
C4 K C2 C3 -168.20(12) 4_556 . . . ?
C2 K C2 C3 -109.38(16) 4_556 . . . ?
C5 K C2 C3 162.47(13) 4_556 . . . ?
C1 K C2 C3 -78.3(7) 4_556 . . . ?
C5 K C2 C3 -52.74(14) . . . . ?
C1 K C2 C3 -131.6(2) . . . . ?
O K C2 C6 -38.18(19) . . . . ?
C3 K C2 C6 -110.5(3) . . . . ?
C3 K C2 C6 111.48(19) 4_556 . . . ?
C4 K C2 C6 -135.6(2) . . . . ?
C4 K C2 C6 81.3(2) 4_556 . . . ?
C2 K C2 C6 140.14(18) 4_556 . . . ?
C5 K C2 C6 52.0(2) 4_556 . . . ?
C1 K C2 C6 171.2(5) 4_556 . . . ?
C5 K C2 C6 -163.2(2) . . . . ?
C1 K C2 C6 117.9(2) . . . . ?
O K C2 K 130.77(10) . . . 4_456 ?
C3 K C2 K 58.47(12) . . . 4_456 ?
C3 K C2 K -79.57(12) 4_556 . . 4_456 ?
C4 K C2 K 33.39(8) . . . 4_456 ?
C4 K C2 K -109.73(9) 4_556 . . 4_456 ?
C2 K C2 K -50.91(13) 4_556 . . 4_456 ?
C5 K C2 K -139.06(10) 4_556 . . 4_456 ?
C1 K C2 K -19.8(7) 4_556 . . 4_456 ?
C5 K C2 K 5.74(9) . . . 4_456 ?
C1 K C2 K -73.17(17) . . . 4_456 ?
C1 C2 C3 C4 0.1(4) . . . . ?
C6 C2 C3 C4 176.6(2) . . . . ?
K C2 C3 C4 -62.34(19) 4_456 . . . ?
K C2 C3 C4 67.72(19) . . . . ?
C1 C2 C3 K -67.6(3) . . . . ?
C6 C2 C3 K 108.90(19) . . . . ?
K C2 C3 K -130.06(6) 4_456 . . . ?
C1 C2 C3 K 62.5(3) . . . 4_456 ?
C6 C2 C3 K -121.04(19) . . . 4_456 ?
K C2 C3 K 130.06(6) . . . 4_456 ?
O K C3 C4 112.10(15) . . . . ?
C3 K C3 C4 -69.06(14) 4_556 . . . ?
C4 K C3 C4 -116.84(14) 4_556 . . . ?
C2 K C3 C4 -19.93(19) 4_556 . . . ?
C2 K C3 C4 -134.95(18) . . . . ?
C5 K C3 C4 -163.27(16) 4_556 . . . ?
C1 K C3 C4 30.0(2) 4_556 . . . ?
C5 K C3 C4 -25.14(14) . . . . ?
C1 K C3 C4 -109.51(17) . . . . ?
O K C3 C2 -112.96(14) . . . . ?
C3 K C3 C2 65.88(14) 4_556 . . . ?
C4 K C3 C2 134.95(18) . . . . ?
C4 K C3 C2 18.11(19) 4_556 . . . ?
C2 K C3 C2 115.02(14) 4_556 . . . ?
C5 K C3 C2 -28.3(2) 4_556 . . . ?
C1 K C3 C2 164.94(19) 4_556 . . . ?
C5 K C3 C2 109.81(16) . . . . ?
C1 K C3 C2 25.44(15) . . . . ?
O K C3 K 178.66(11) . . . 4_456 ?
C3 K C3 K -2.50(10) 4_556 . . 4_456 ?
C4 K C3 K 66.56(15) . . . 4_456 ?
C4 K C3 K -50.28(18) 4_556 . . 4_456 ?
C2 K C3 K 46.63(19) 4_556 . . 4_456 ?
C2 K C3 K -68.39(15) . . . 4_456 ?
C5 K C3 K -96.71(15) 4_556 . . 4_456 ?
C1 K C3 K 96.55(16) 4_556 . . 4_456 ?
C5 K C3 K 41.42(10) . . . 4_456 ?
C1 K C3 K -42.94(10) . . . 4_456 ?
C2 C3 C4 C5 -0.7(4) . . . . ?
K C3 C4 C5 67.6(3) . . . . ?
K C3 C4 C5 -63.3(2) 4_456 . . . ?
C2 C3 C4 C10 -177.8(2) . . . . ?
K C3 C4 C10 -109.47(18) . . . . ?
K C3 C4 C10 119.70(18) 4_456 . . . ?
C2 C3 C4 K -68.29(19) . . . . ?
K C3 C4 K -130.83(6) 4_456 . . . ?
C2 C3 C4 K 62.54(19) . . . 4_456 ?
K C3 C4 K 130.83(6) . . . 4_456 ?
O K C4 C5 154.57(15) . . . . ?
C3 K C4 C5 -132.3(2) . . . . ?
C3 K C4 C5 3.79(19) 4_556 . . . ?
C4 K C4 C5 -26.96(17) 4_556 . . . ?
C2 K C4 C5 35.11(18) 4_556 . . . ?
C2 K C4 C5 -107.28(19) . . . . ?
C5 K C4 C5 -66.1(5) 4_556 . . . ?
C1 K C4 C5 65.32(17) 4_556 . . . ?
C1 K C4 C5 -79.55(15) . . . . ?
O K C4 C3 -73.11(15) . . . . ?
C3 K C4 C3 136.11(11) 4_556 . . . ?
C4 K C4 C3 105.36(15) 4_556 . . . ?
C2 K C4 C3 167.43(12) 4_556 . . . ?
C2 K C4 C3 25.04(11) . . . . ?
C5 K C4 C3 66.2(5) 4_556 . . . ?
C1 K C4 C3 -162.36(14) 4_556 . . . ?
C5 K C4 C3 132.3(2) . . . . ?
C1 K C4 C3 52.77(14) . . . . ?
O K C4 C10 37.26(19) . . . . ?
C3 K C4 C10 110.4(3) . . . . ?
C3 K C4 C10 -113.53(19) 4_556 . . . ?
C4 K C4 C10 -144.27(19) 4_556 . . . ?
C2 K C4 C10 -82.2(2) 4_556 . . . ?
C2 K C4 C10 135.4(3) . . . . ?
C5 K C4 C10 176.6(4) 4_556 . . . ?
C1 K C4 C10 -52.0(2) 4_556 . . . ?
C5 K C4 C10 -117.3(3) . . . . ?
C1 K C4 C10 163.1(2) . . . . ?
O K C4 K -132.34(11) . . . 4_456 ?
C3 K C4 K -59.24(12) . . . 4_456 ?
C3 K C4 K 76.87(12) 4_556 . . 4_456 ?
C4 K C4 K 46.13(13) 4_556 . . 4_456 ?
C2 K C4 K 108.20(9) 4_556 . . 4_456 ?
C2 K C4 K -34.20(8) . . . 4_456 ?
C5 K C4 K 7.0(6) 4_556 . . 4_456 ?
C1 K C4 K 138.40(11) 4_556 . . 4_456 ?
C5 K C4 K 73.08(16) . . . 4_456 ?
C1 K C4 K -6.46(10) . . . 4_456 ?
C3 C4 C5 K 61.4(2) . . . 4_456 ?
C10 C4 C5 K -121.6(2) . . . 4_456 ?
K C4 C5 K 124.08(6) . . . 4_456 ?
C3 C4 C5 K -62.7(2) . . . . ?
C10 C4 C5 K 114.3(2) . . . . ?
K C4 C5 K -124.08(6) 4_456 . . . ?
O K C5 C4 -31.68(19) . . . . ?
C3 K C5 C4 27.37(14) . . . . ?
C3 K C5 C4 -176.97(15) 4_556 . . . ?
C4 K C5 C4 162.90(11) 4_556 . . . ?
C2 K C5 C4 -149.71(15) 4_556 . . . ?
C2 K C5 C4 56.97(15) . . . . ?
C5 K C5 C4 162.21(17) 4_556 . . . ?
C1 K C5 C4 -126.54(15) 4_556 . . . ?
C1 K C5 C4 85.87(16) . . . . ?
O K C5 K -94.08(11) . . . 4_456 ?
C3 K C5 K -35.03(8) . . . 4_456 ?
C3 K C5 K 120.63(9) 4_556 . . 4_456 ?
C4 K C5 K -62.40(14) . . . 4_456 ?
C4 K C5 K 100.50(10) 4_556 . . 4_456 ?
C2 K C5 K 147.89(10) 4_556 . . 4_456 ?
C2 K C5 K -5.43(9) . . . 4_456 ?
C5 K C5 K 99.81(15) 4_556 . . 4_456 ?
C1 K C5 K 171.06(9) 4_556 . . 4_456 ?
C1 K C5 K 23.47(8) . . . 4_456 ?
C1 C2 C6 C7 -19.1(4) . . . . ?
C3 C2 C6 C7 164.1(2) . . . . ?
K C2 C6 C7 76.0(3) 4_456 . . . ?
K C2 C6 C7 -115.6(2) . . . . ?
C1 C2 C6 C8 -139.6(3) . . . . ?
C3 C2 C6 C8 43.6(3) . . . . ?
K C2 C6 C8 -44.5(3) 4_456 . . . ?
K C2 C6 C8 123.9(2) . . . . ?
C1 C2 C6 C9 100.4(3) . . . . ?
C3 C2 C6 C9 -76.4(3) . . . . ?
K C2 C6 C9 -164.5(2) 4_456 . . . ?
K C2 C6 C9 3.9(3) . . . . ?
C5 C4 C10 C11 19.5(3) . . . . ?
C3 C4 C10 C11 -163.1(2) . . . . ?
K C4 C10 C11 115.2(2) . . . . ?
K C4 C10 C11 -75.3(3) 4_456 . . . ?
C5 C4 C10 C12 140.2(3) . . . . ?
C3 C4 C10 C12 -42.5(3) . . . . ?
K C4 C10 C12 -124.1(2) . . . . ?
K C4 C10 C12 45.3(3) 4_456 . . . ?
C5 C4 C10 C13 -100.0(3) . . . . ?
C3 C4 C10 C13 77.4(3) . . . . ?
K C4 C10 C13 -4.3(3) . . . . ?
K C4 C10 C13 165.2(2) 4_456 . . . ?
C17 O C14 C15 26.5(4) . . . . ?
K O C14 C15 -121.4(3) . . . . ?
O C14 C15 C16 -6.7(4) . . . . ?
C14 C15 C16 C17 -14.0(4) . . . . ?
C14 O C17 C16 -35.5(3) . . . . ?
K O C17 C16 115.7(2) . . . . ?
C15 C16 C17 O 30.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 982693'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mr22

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Ca O'
_chemical_formula_weight         470.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 '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'

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                   9.9014(2)
_cell_length_b                   21.7075(4)
_cell_length_c                   14.4003(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.501(2)
_cell_angle_gamma                90.00
_cell_volume                     2982.56(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41841
_cell_measurement_theta_min      3.7650
_cell_measurement_theta_max      75.6760

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.22053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78853
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         75.80
_reflns_number_total             6171
_reflns_number_gt                5935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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. 

 The hydrogens at C1, C3, C5, C14, C16 and C18 were refined freely.
 Methyls were refined as rigid groups allowed to rotate but not tip. Other
 hydrogens were included using a riding model starting from calculated
 positions.
;

_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)+(0.0429P)²+0.6718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6171
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Ca Ca 0.229115(19) 0.639585(8) 0.347912(13) 0.01980(7) Uani 1 1 d . . .
C1 C 0.36113(11) 0.53689(5) 0.31433(8) 0.0238(2) Uani 1 1 d . . .
H1A H 0.4514(14) 0.5357(6) 0.3050(9) 0.029(3) Uiso 1 1 d . . .
H1B H 0.3552(14) 0.5303(6) 0.3807(10) 0.032(3) Uiso 1 1 d . . .
C2 C 0.24409(10) 0.53562(4) 0.23710(7) 0.02135(19) Uani 1 1 d . . .
C3 C 0.10215(10) 0.54030(5) 0.24122(7) 0.0224(2) Uani 1 1 d . . .
H3 H 0.0377(14) 0.5386(6) 0.1822(10) 0.025(3) Uiso 1 1 d . . .
C4 C 0.04071(10) 0.54257(4) 0.32030(7) 0.0222(2) Uani 1 1 d . . .
C5 C 0.11009(11) 0.54614(5) 0.41698(8) 0.0261(2) Uani 1 1 d . . .
H5A H 0.0579(14) 0.5490(6) 0.4650(10) 0.032(3) Uiso 1 1 d . . .
H5B H 0.2102(14) 0.5371(6) 0.4410(10) 0.029(3) Uiso 1 1 d . . .
C6 C 0.26338(10) 0.52829(5) 0.13403(7) 0.0241(2) Uani 1 1 d . . .
C7 C 0.21787(13) 0.46221(5) 0.10130(8) 0.0340(2) Uani 1 1 d . . .
H7A H 0.1184 0.4569 0.0980 0.051 Uiso 1 1 calc R . .
H7B H 0.2737 0.4328 0.1476 0.051 Uiso 1 1 calc R . .
H7C H 0.2325 0.4549 0.0375 0.051 Uiso 1 1 calc R . .
C8 C 0.17529(11) 0.57430(5) 0.06158(8) 0.0294(2) Uani 1 1 d . . .
H8A H 0.2032 0.6164 0.0828 0.044 Uiso 1 1 calc R . .
H8B H 0.0758 0.5685 0.0578 0.044 Uiso 1 1 calc R . .
H8C H 0.1907 0.5674 -0.0021 0.044 Uiso 1 1 calc R . .
C9 C 0.41583(12) 0.53653(6) 0.13080(9) 0.0357(3) Uani 1 1 d . . .
H9A H 0.4215 0.5322 0.0642 0.054 Uiso 1 1 calc R . .
H9B H 0.4745 0.5051 0.1711 0.054 Uiso 1 1 calc R . .
H9C H 0.4489 0.5776 0.1550 0.054 Uiso 1 1 calc R . .
C10 C -0.12218(10) 0.54031(5) 0.29151(8) 0.0245(2) Uani 1 1 d . . .
C11 C -0.18571(12) 0.56535(5) 0.36999(9) 0.0320(2) Uani 1 1 d . . .
H11A H -0.2882 0.5636 0.3473 0.048 Uiso 1 1 calc R . .
H11B H -0.1559 0.6081 0.3844 0.048 Uiso 1 1 calc R . .
H11C H -0.1537 0.5403 0.4284 0.048 Uiso 1 1 calc R . .
C12 C -0.16325(12) 0.47218(5) 0.27473(10) 0.0375(3) Uani 1 1 d . . .
H12A H -0.1211 0.4486 0.3334 0.056 Uiso 1 1 calc R . .
H12B H -0.1294 0.4562 0.2214 0.056 Uiso 1 1 calc R . .
H12C H -0.2655 0.4683 0.2587 0.056 Uiso 1 1 calc R . .
C13 C -0.18982(11) 0.57666(6) 0.19896(8) 0.0310(2) Uani 1 1 d . . .
H13A H -0.2918 0.5770 0.1881 0.047 Uiso 1 1 calc R . .
H13B H -0.1662 0.5570 0.1441 0.047 Uiso 1 1 calc R . .
H13C H -0.1545 0.6191 0.2058 0.047 Uiso 1 1 calc R . .
C14 C 0.27201(11) 0.71746(5) 0.20900(7) 0.0252(2) Uani 1 1 d . . .
H14A H 0.1703(15) 0.7132(6) 0.1788(10) 0.031(3) Uiso 1 1 d . . .
H14B H 0.3353(14) 0.7080(6) 0.1686(10) 0.032(3) Uiso 1 1 d . . .
C15 C 0.32395(10) 0.74829(4) 0.29488(7) 0.02152(19) Uani 1 1 d . . .
C16 C 0.24722(10) 0.76387(5) 0.36267(7) 0.02184(19) Uani 1 1 d . . .
H16 H 0.2990(14) 0.7851(6) 0.4173(10) 0.027(3) Uiso 1 1 d . . .
C17 C 0.10414(10) 0.75327(4) 0.35960(7) 0.02155(19) Uani 1 1 d . . .
C18 C 0.00747(10) 0.72019(5) 0.29058(8) 0.0245(2) Uani 1 1 d . . .
H18A H -0.0857(15) 0.7141(6) 0.2970(10) 0.031(3) Uiso 1 1 d . . .
H18B H 0.0187(14) 0.7105(6) 0.2297(10) 0.029(3) Uiso 1 1 d . . .
C19 C 0.48140(10) 0.76679(5) 0.32152(8) 0.0240(2) Uani 1 1 d . . .
C20 C 0.49256(12) 0.82697(5) 0.26782(10) 0.0343(3) Uani 1 1 d . . .
H20A H 0.4565 0.8203 0.1983 0.051 Uiso 1 1 calc R . .
H20B H 0.5909 0.8398 0.2826 0.051 Uiso 1 1 calc R . .
H20C H 0.4374 0.8592 0.2883 0.051 Uiso 1 1 calc R . .
C21 C 0.57080(11) 0.71744(5) 0.28954(9) 0.0318(2) Uani 1 1 d . . .
H21A H 0.5562 0.6776 0.3174 0.048 Uiso 1 1 calc R . .
H21B H 0.6700 0.7288 0.3118 0.048 Uiso 1 1 calc R . .
H21C H 0.5432 0.7144 0.2191 0.048 Uiso 1 1 calc R . .
C22 C 0.54572(11) 0.77759(6) 0.42976(8) 0.0335(2) Uani 1 1 d . . .
H22A H 0.5010 0.8133 0.4506 0.050 Uiso 1 1 calc R . .
H22B H 0.6465 0.7852 0.4419 0.050 Uiso 1 1 calc R . .
H22C H 0.5307 0.7411 0.4658 0.050 Uiso 1 1 calc R . .
C23 C 0.04968(11) 0.77952(5) 0.44383(8) 0.0249(2) Uani 1 1 d . . .
C24 C -0.05961(12) 0.82984(5) 0.40243(9) 0.0328(2) Uani 1 1 d . . .
H24A H -0.1347 0.8124 0.3503 0.049 Uiso 1 1 calc R . .
H24B H -0.0145 0.8637 0.3772 0.049 Uiso 1 1 calc R . .
H24C H -0.0992 0.8453 0.4535 0.049 Uiso 1 1 calc R . .
C25 C -0.01971(13) 0.72869(5) 0.48955(9) 0.0325(2) Uani 1 1 d . . .
H25A H -0.0539 0.7463 0.5417 0.049 Uiso 1 1 calc R . .
H25B H 0.0491 0.6964 0.5156 0.049 Uiso 1 1 calc R . .
H25C H -0.0985 0.7110 0.4405 0.049 Uiso 1 1 calc R . .
C26 C 0.16326(12) 0.80955(5) 0.52522(8) 0.0311(2) Uani 1 1 d . . .
H26A H 0.1207 0.8254 0.5745 0.047 Uiso 1 1 calc R . .
H26B H 0.2069 0.8435 0.4990 0.047 Uiso 1 1 calc R . .
H26C H 0.2347 0.7788 0.5541 0.047 Uiso 1 1 calc R . .
O O 0.41567(8) 0.63382(3) 0.49442(5) 0.02694(16) Uani 1 1 d . . .
C27 C 0.55283(11) 0.60491(6) 0.51080(8) 0.0321(2) Uani 1 1 d . . .
H27A H 0.6003 0.6189 0.4621 0.039 Uiso 1 1 calc R . .
H27B H 0.5436 0.5595 0.5070 0.039 Uiso 1 1 calc R . .
C28 C 0.63458(13) 0.62450(6) 0.61042(9) 0.0388(3) Uani 1 1 d . . .
H28A H 0.7064 0.5935 0.6404 0.047 Uiso 1 1 calc R . .
H28B H 0.6806 0.6649 0.6091 0.047 Uiso 1 1 calc R . .
C29 C 0.52180(16) 0.62857(6) 0.66265(9) 0.0445(3) Uani 1 1 d . . .
H29A H 0.5501 0.6562 0.7193 0.053 Uiso 1 1 calc R . .
H29B H 0.4991 0.5874 0.6840 0.053 Uiso 1 1 calc R . .
C30 C 0.39868(14) 0.65514(6) 0.58633(8) 0.0374(3) Uani 1 1 d . . .
H30A H 0.3089 0.6403 0.5960 0.045 Uiso 1 1 calc R . .
H30B H 0.3999 0.7007 0.5891 0.045 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
Ca O 2.4074(7) . ?
Ca C5 2.6681(10) . ?
Ca C1 2.6925(10) . ?
Ca C16 2.7084(10) . ?
Ca C15 2.7233(10) . ?
Ca C14 2.7374(10) . ?
Ca C3 2.7484(10) . ?
Ca C18 2.7551(10) . ?
Ca C4 2.7707(10) . ?
Ca C17 2.7859(10) . ?
Ca C2 2.7908(10) . ?
C1 C2 1.3755(14) . ?
C2 C3 1.4261(14) . ?
C2 C6 1.5544(14) . ?
C3 C4 1.4282(14) . ?
C4 C5 1.3801(15) . ?
C4 C10 1.5551(13) . ?
C6 C9 1.5330(14) . ?
C6 C8 1.5364(15) . ?
C6 C7 1.5392(15) . ?
C10 C11 1.5324(15) . ?
C10 C12 1.5357(14) . ?
C10 C13 1.5395(15) . ?
C14 C15 1.3791(14) . ?
C15 C16 1.4288(14) . ?
C15 C19 1.5554(13) . ?
C16 C17 1.4242(14) . ?
C17 C18 1.3825(14) . ?
C17 C23 1.5609(13) . ?
C19 C22 1.5360(15) . ?
C19 C21 1.5367(14) . ?
C19 C20 1.5369(15) . ?
C23 C26 1.5358(15) . ?
C23 C25 1.5378(14) . ?
C23 C24 1.5409(15) . ?
O C30 1.4538(13) . ?
O C27 1.4569(13) . ?
C27 C28 1.5077(16) . ?
C28 C29 1.507(2) . ?
C29 C30 1.5199(18) . ?

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
O Ca C5 86.89(3) . . ?
O Ca C1 79.55(3) . . ?
C5 Ca C1 73.83(3) . . ?
O Ca C16 87.93(3) . . ?
C5 Ca C16 138.99(3) . . ?
C1 Ca C16 144.46(3) . . ?
O Ca C15 92.84(3) . . ?
C5 Ca C15 169.43(3) . . ?
C1 Ca C15 116.53(3) . . ?
C16 Ca C15 30.50(3) . . ?
O Ca C14 116.10(3) . . ?
C5 Ca C14 155.80(3) . . ?
C1 Ca C14 101.68(3) . . ?
C16 Ca C14 54.71(3) . . ?
C15 Ca C14 29.25(3) . . ?
O Ca C3 125.33(3) . . ?
C5 Ca C3 55.29(3) . . ?
C1 Ca C3 54.68(3) . . ?
C16 Ca C3 146.70(3) . . ?
C15 Ca C3 131.54(3) . . ?
C14 Ca C3 102.29(3) . . ?
O Ca C18 131.21(3) . . ?
C5 Ca C18 101.46(3) . . ?
C1 Ca C18 149.09(3) . . ?
C16 Ca C18 54.66(3) . . ?
C15 Ca C18 70.88(3) . . ?
C14 Ca C18 69.86(3) . . ?
C3 Ca C18 96.99(3) . . ?
O Ca C4 114.56(3) . . ?
C5 Ca C4 29.32(3) . . ?
C1 Ca C4 71.67(3) . . ?
C16 Ca C4 142.78(3) . . ?
C15 Ca C4 152.59(3) . . ?
C14 Ca C4 126.48(3) . . ?
C3 Ca C4 29.99(3) . . ?
C18 Ca C4 89.31(3) . . ?
O Ca C17 104.02(3) . . ?
C5 Ca C17 113.79(3) . . ?
C1 Ca C17 171.52(3) . . ?
C16 Ca C17 30.00(3) . . ?
C15 Ca C17 56.04(3) . . ?
C14 Ca C17 69.84(3) . . ?
C3 Ca C17 125.75(3) . . ?
C18 Ca C17 28.89(3) . . ?
C4 Ca C17 112.90(3) . . ?
O Ca C2 108.27(3) . . ?
C5 Ca C2 72.22(3) . . ?
C1 Ca C2 28.98(3) . . ?
C16 Ca C2 146.92(3) . . ?
C15 Ca C2 117.73(3) . . ?
C14 Ca C2 92.25(3) . . ?
C3 Ca C2 29.83(3) . . ?
C18 Ca C2 120.13(3) . . ?
C4 Ca C2 55.94(3) . . ?
C17 Ca C2 147.49(3) . . ?
C2 C1 Ca 79.47(6) . . ?
C1 C2 C3 126.27(9) . . ?
C1 C2 C6 118.83(9) . . ?
C3 C2 C6 114.90(8) . . ?
C1 C2 Ca 71.54(6) . . ?
C3 C2 Ca 73.44(5) . . ?
C6 C2 Ca 131.89(6) . . ?
C2 C3 C4 132.08(9) . . ?
C2 C3 Ca 76.74(6) . . ?
C4 C3 Ca 75.87(6) . . ?
C5 C4 C3 127.09(9) . . ?
C5 C4 C10 118.16(9) . . ?
C3 C4 C10 114.75(9) . . ?
C5 C4 Ca 71.22(6) . . ?
C3 C4 Ca 74.14(5) . . ?
C10 C4 Ca 132.28(6) . . ?
C4 C5 Ca 79.46(6) . . ?
C9 C6 C8 106.76(9) . . ?
C9 C6 C7 108.03(9) . . ?
C8 C6 C7 109.35(9) . . ?
C9 C6 C2 112.97(9) . . ?
C8 C6 C2 112.92(8) . . ?
C7 C6 C2 106.69(8) . . ?
C11 C10 C12 108.30(9) . . ?
C11 C10 C13 106.70(9) . . ?
C12 C10 C13 108.76(9) . . ?
C11 C10 C4 113.15(9) . . ?
C12 C10 C4 106.52(8) . . ?
C13 C10 C4 113.26(8) . . ?
C15 C14 Ca 74.80(6) . . ?
C14 C15 C16 126.06(9) . . ?
C14 C15 C19 117.10(9) . . ?
C16 C15 C19 116.83(9) . . ?
C14 C15 Ca 75.94(6) . . ?
C16 C15 Ca 74.17(5) . . ?
C19 C15 Ca 123.55(6) . . ?
C17 C16 C15 130.30(9) . . ?
C17 C16 Ca 78.01(6) . . ?
C15 C16 Ca 75.33(6) . . ?
C18 C17 C16 126.73(9) . . ?
C18 C17 C23 115.58(9) . . ?
C16 C17 C23 117.67(9) . . ?
C18 C17 Ca 74.32(6) . . ?
C16 C17 Ca 71.98(5) . . ?
C23 C17 Ca 128.43(6) . . ?
C17 C18 Ca 76.79(6) . . ?
C22 C19 C21 107.14(9) . . ?
C22 C19 C20 108.35(9) . . ?
C21 C19 C20 108.49(9) . . ?
C22 C19 C15 113.96(8) . . ?
C21 C19 C15 111.44(8) . . ?
C20 C19 C15 107.31(8) . . ?
C26 C23 C25 107.32(9) . . ?
C26 C23 C24 106.84(9) . . ?
C25 C23 C24 109.05(9) . . ?
C26 C23 C17 114.42(8) . . ?
C25 C23 C17 110.94(8) . . ?
C24 C23 C17 108.11(9) . . ?
C30 O C27 108.62(8) . . ?
C30 O Ca 122.21(7) . . ?
C27 O Ca 128.90(6) . . ?
O C27 C28 105.83(9) . . ?
C29 C28 C27 102.15(10) . . ?
C28 C29 C30 102.68(10) . . ?
O C30 C29 105.78(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O Ca C1 C2 172.14(7) . . . . ?
C5 Ca C1 C2 82.37(6) . . . . ?
C16 Ca C1 C2 -116.60(7) . . . . ?
C15 Ca C1 C2 -99.91(6) . . . . ?
C14 Ca C1 C2 -73.11(6) . . . . ?
C3 Ca C1 C2 23.78(6) . . . . ?
C18 Ca C1 C2 -2.94(10) . . . . ?
C4 Ca C1 C2 51.72(6) . . . . ?
C17 Ca C1 C2 -72.1(2) . . . . ?
Ca C1 C2 C3 -51.86(10) . . . . ?
Ca C1 C2 C6 128.30(8) . . . . ?
O Ca C2 C1 -8.14(7) . . . . ?
C5 Ca C2 C1 -88.59(7) . . . . ?
C16 Ca C2 C1 107.77(7) . . . . ?
C15 Ca C2 C1 95.30(7) . . . . ?
C14 Ca C2 C1 110.32(6) . . . . ?
C3 Ca C2 C1 -138.58(9) . . . . ?
C18 Ca C2 C1 178.25(6) . . . . ?
C4 Ca C2 C1 -115.91(7) . . . . ?
C17 Ca C2 C1 164.86(6) . . . . ?
O Ca C2 C3 130.44(6) . . . . ?
C5 Ca C2 C3 49.99(6) . . . . ?
C1 Ca C2 C3 138.58(9) . . . . ?
C16 Ca C2 C3 -113.64(7) . . . . ?
C15 Ca C2 C3 -126.11(6) . . . . ?
C14 Ca C2 C3 -111.09(6) . . . . ?
C18 Ca C2 C3 -43.16(7) . . . . ?
C4 Ca C2 C3 22.67(5) . . . . ?
C17 Ca C2 C3 -56.56(8) . . . . ?
O Ca C2 C6 -120.69(8) . . . . ?
C5 Ca C2 C6 158.86(9) . . . . ?
C1 Ca C2 C6 -112.55(11) . . . . ?
C16 Ca C2 C6 -4.78(12) . . . . ?
C15 Ca C2 C6 -17.25(9) . . . . ?
C14 Ca C2 C6 -2.23(9) . . . . ?
C3 Ca C2 C6 108.87(11) . . . . ?
C18 Ca C2 C6 65.70(9) . . . . ?
C4 Ca C2 C6 131.54(9) . . . . ?
C17 Ca C2 C6 52.31(11) . . . . ?
C1 C2 C3 C4 -5.47(18) . . . . ?
C6 C2 C3 C4 174.38(10) . . . . ?
Ca C2 C3 C4 -56.58(11) . . . . ?
C1 C2 C3 Ca 51.10(10) . . . . ?
C6 C2 C3 Ca -129.04(8) . . . . ?
O Ca C3 C2 -62.36(7) . . . . ?
C5 Ca C3 C2 -117.47(7) . . . . ?
C1 Ca C3 C2 -23.13(6) . . . . ?
C16 Ca C3 C2 114.40(7) . . . . ?
C15 Ca C3 C2 72.81(7) . . . . ?
C14 Ca C3 C2 72.58(6) . . . . ?
C18 Ca C3 C2 143.41(6) . . . . ?
C4 Ca C3 C2 -140.30(9) . . . . ?
C17 Ca C3 C2 146.45(5) . . . . ?
O Ca C3 C4 77.94(6) . . . . ?
C5 Ca C3 C4 22.83(6) . . . . ?
C1 Ca C3 C4 117.16(7) . . . . ?
C16 Ca C3 C4 -105.30(7) . . . . ?
C15 Ca C3 C4 -146.89(5) . . . . ?
C14 Ca C3 C4 -147.12(6) . . . . ?
C18 Ca C3 C4 -76.29(6) . . . . ?
C17 Ca C3 C4 -73.25(7) . . . . ?
C2 Ca C3 C4 140.30(9) . . . . ?
C2 C3 C4 C5 6.28(18) . . . . ?
Ca C3 C4 C5 -50.62(10) . . . . ?
C2 C3 C4 C10 -173.37(10) . . . . ?
Ca C3 C4 C10 129.73(8) . . . . ?
C2 C3 C4 Ca 56.90(11) . . . . ?
O Ca C4 C5 20.66(7) . . . . ?
C1 Ca C4 C5 89.47(6) . . . . ?
C16 Ca C4 C5 -101.75(7) . . . . ?
C15 Ca C4 C5 -157.99(7) . . . . ?
C14 Ca C4 C5 -179.37(6) . . . . ?
C3 Ca C4 C5 139.36(9) . . . . ?
C18 Ca C4 C5 -115.30(6) . . . . ?
C17 Ca C4 C5 -98.17(6) . . . . ?
C2 Ca C4 C5 116.81(7) . . . . ?
O Ca C4 C3 -118.70(6) . . . . ?
C5 Ca C4 C3 -139.36(9) . . . . ?
C1 Ca C4 C3 -49.88(6) . . . . ?
C16 Ca C4 C3 118.89(6) . . . . ?
C15 Ca C4 C3 62.65(9) . . . . ?
C14 Ca C4 C3 41.27(7) . . . . ?
C18 Ca C4 C3 105.34(6) . . . . ?
C17 Ca C4 C3 122.47(6) . . . . ?
C2 Ca C4 C3 -22.55(5) . . . . ?
O Ca C4 C10 132.04(9) . . . . ?
C5 Ca C4 C10 111.37(12) . . . . ?
C1 Ca C4 C10 -159.15(10) . . . . ?
C16 Ca C4 C10 9.63(12) . . . . ?
C15 Ca C4 C10 -46.62(12) . . . . ?
C14 Ca C4 C10 -67.99(10) . . . . ?
C3 Ca C4 C10 -109.27(11) . . . . ?
C18 Ca C4 C10 -3.93(9) . . . . ?
C17 Ca C4 C10 13.20(10) . . . . ?
C2 Ca C4 C10 -131.82(10) . . . . ?
C3 C4 C5 Ca 51.76(10) . . . . ?
C10 C4 C5 Ca -128.60(8) . . . . ?
O Ca C5 C4 -161.25(6) . . . . ?
C1 Ca C5 C4 -81.23(6) . . . . ?
C16 Ca C5 C4 115.51(7) . . . . ?
C15 Ca C5 C4 109.96(17) . . . . ?
C14 Ca C5 C4 1.24(12) . . . . ?
C3 Ca C5 C4 -23.33(6) . . . . ?
C18 Ca C5 C4 67.28(6) . . . . ?
C17 Ca C5 C4 94.79(6) . . . . ?
C2 Ca C5 C4 -50.94(6) . . . . ?
C1 C2 C6 C9 -11.78(13) . . . . ?
C3 C2 C6 C9 168.36(9) . . . . ?
Ca C2 C6 C9 78.69(11) . . . . ?
C1 C2 C6 C8 -133.06(10) . . . . ?
C3 C2 C6 C8 47.07(12) . . . . ?
Ca C2 C6 C8 -42.59(12) . . . . ?
C1 C2 C6 C7 106.78(10) . . . . ?
C3 C2 C6 C7 -73.08(11) . . . . ?
Ca C2 C6 C7 -162.75(7) . . . . ?
C5 C4 C10 C11 20.85(13) . . . . ?
C3 C4 C10 C11 -159.47(9) . . . . ?
Ca C4 C10 C11 -68.76(12) . . . . ?
C5 C4 C10 C12 -98.04(11) . . . . ?
C3 C4 C10 C12 81.65(11) . . . . ?
Ca C4 C10 C12 172.36(8) . . . . ?
C5 C4 C10 C13 142.45(10) . . . . ?
C3 C4 C10 C13 -37.87(12) . . . . ?
Ca C4 C10 C13 52.84(12) . . . . ?
O Ca C14 C15 -40.38(7) . . . . ?
C5 Ca C14 C15 159.17(8) . . . . ?
C1 Ca C14 C15 -124.36(6) . . . . ?
C16 Ca C14 C15 26.29(6) . . . . ?
C3 Ca C14 C15 179.65(6) . . . . ?
C18 Ca C14 C15 86.62(6) . . . . ?
C4 Ca C14 C15 159.92(6) . . . . ?
C17 Ca C14 C15 55.80(6) . . . . ?
C2 Ca C14 C15 -152.00(6) . . . . ?
Ca C14 C15 C16 -57.98(10) . . . . ?
Ca C14 C15 C19 120.78(8) . . . . ?
O Ca C15 C14 144.38(6) . . . . ?
C5 Ca C15 C14 -127.38(17) . . . . ?
C1 Ca C15 C14 64.64(7) . . . . ?
C16 Ca C15 C14 -134.57(9) . . . . ?
C3 Ca C15 C14 -0.46(8) . . . . ?
C18 Ca C15 C14 -82.71(6) . . . . ?
C4 Ca C15 C14 -36.85(10) . . . . ?
C17 Ca C15 C14 -110.61(7) . . . . ?
C2 Ca C15 C14 32.00(7) . . . . ?
O Ca C15 C16 -81.06(6) . . . . ?
C5 Ca C15 C16 7.2(2) . . . . ?
C1 Ca C15 C16 -160.80(6) . . . . ?
C14 Ca C15 C16 134.57(9) . . . . ?
C3 Ca C15 C16 134.10(6) . . . . ?
C18 Ca C15 C16 51.86(6) . . . . ?
C4 Ca C15 C16 97.72(8) . . . . ?
C17 Ca C15 C16 23.96(5) . . . . ?
C2 Ca C15 C16 166.57(5) . . . . ?
O Ca C15 C19 30.96(8) . . . . ?
C5 Ca C15 C19 119.20(17) . . . . ?
C1 Ca C15 C19 -48.78(9) . . . . ?
C16 Ca C15 C19 112.01(10) . . . . ?
C14 Ca C15 C19 -113.42(10) . . . . ?
C3 Ca C15 C19 -113.88(8) . . . . ?
C18 Ca C15 C19 163.88(8) . . . . ?
C4 Ca C15 C19 -150.27(7) . . . . ?
C17 Ca C15 C19 135.97(9) . . . . ?
C2 Ca C15 C19 -81.42(8) . . . . ?
C14 C15 C16 C17 -1.01(18) . . . . ?
C19 C15 C16 C17 -179.78(10) . . . . ?
Ca C15 C16 C17 -59.76(10) . . . . ?
C14 C15 C16 Ca 58.75(10) . . . . ?
C19 C15 C16 Ca -120.02(8) . . . . ?
O Ca C16 C17 -123.19(6) . . . . ?
C5 Ca C16 C17 -40.34(8) . . . . ?
C1 Ca C16 C17 168.07(6) . . . . ?
C15 Ca C16 C17 137.66(9) . . . . ?
C14 Ca C16 C17 112.41(7) . . . . ?
C3 Ca C16 C17 59.45(8) . . . . ?
C18 Ca C16 C17 23.29(5) . . . . ?
C4 Ca C16 C17 6.60(8) . . . . ?
C2 Ca C16 C17 115.53(7) . . . . ?
O Ca C16 C15 99.15(6) . . . . ?
C5 Ca C16 C15 -178.00(6) . . . . ?
C1 Ca C16 C15 30.42(9) . . . . ?
C14 Ca C16 C15 -25.25(5) . . . . ?
C3 Ca C16 C15 -78.20(8) . . . . ?
C18 Ca C16 C15 -114.36(7) . . . . ?
C4 Ca C16 C15 -131.05(6) . . . . ?
C17 Ca C16 C15 -137.66(9) . . . . ?
C2 Ca C16 C15 -22.13(9) . . . . ?
C15 C16 C17 C18 5.37(18) . . . . ?
Ca C16 C17 C18 -53.33(10) . . . . ?
C15 C16 C17 C23 -176.73(10) . . . . ?
Ca C16 C17 C23 124.58(8) . . . . ?
C15 C16 C17 Ca 58.69(10) . . . . ?
O Ca C17 C18 -162.35(6) . . . . ?
C5 Ca C17 C18 -69.55(7) . . . . ?
C1 Ca C17 C18 83.6(2) . . . . ?
C16 Ca C17 C18 138.11(9) . . . . ?
C15 Ca C17 C18 113.77(7) . . . . ?
C14 Ca C17 C18 84.61(6) . . . . ?
C3 Ca C17 C18 -6.25(7) . . . . ?
C4 Ca C17 C18 -37.56(7) . . . . ?
C2 Ca C17 C18 24.50(9) . . . . ?
O Ca C17 C16 59.54(6) . . . . ?
C5 Ca C17 C16 152.34(6) . . . . ?
C1 Ca C17 C16 -54.5(2) . . . . ?
C15 Ca C17 C16 -24.34(5) . . . . ?
C14 Ca C17 C16 -53.50(6) . . . . ?
C3 Ca C17 C16 -144.36(6) . . . . ?
C18 Ca C17 C16 -138.11(9) . . . . ?
C4 Ca C17 C16 -175.67(6) . . . . ?
C2 Ca C17 C16 -113.61(7) . . . . ?
O Ca C17 C23 -51.88(8) . . . . ?
C5 Ca C17 C23 40.92(9) . . . . ?
C1 Ca C17 C23 -165.94(18) . . . . ?
C16 Ca C17 C23 -111.42(10) . . . . ?
C15 Ca C17 C23 -135.76(9) . . . . ?
C14 Ca C17 C23 -164.92(9) . . . . ?
C3 Ca C17 C23 104.21(8) . . . . ?
C18 Ca C17 C23 110.47(11) . . . . ?
C4 Ca C17 C23 72.91(9) . . . . ?
C2 Ca C17 C23 134.97(8) . . . . ?
C16 C17 C18 Ca 52.39(10) . . . . ?
C23 C17 C18 Ca -125.55(8) . . . . ?
O Ca C18 C17 23.02(8) . . . . ?
C5 Ca C18 C17 118.98(6) . . . . ?
C1 Ca C18 C17 -163.42(6) . . . . ?
C16 Ca C18 C17 -24.16(6) . . . . ?
C15 Ca C18 C17 -53.46(6) . . . . ?
C14 Ca C18 C17 -84.54(6) . . . . ?
C3 Ca C18 C17 174.89(6) . . . . ?
C4 Ca C18 C17 145.83(6) . . . . ?
C2 Ca C18 C17 -165.06(6) . . . . ?
C14 C15 C19 C22 -157.78(10) . . . . ?
C16 C15 C19 C22 21.10(13) . . . . ?
Ca C15 C19 C22 -67.10(11) . . . . ?
C14 C15 C19 C21 -36.38(13) . . . . ?
C16 C15 C19 C21 142.50(9) . . . . ?
Ca C15 C19 C21 54.30(11) . . . . ?
C14 C15 C19 C20 82.25(11) . . . . ?
C16 C15 C19 C20 -98.86(11) . . . . ?
Ca C15 C19 C20 172.94(7) . . . . ?
C18 C17 C23 C26 173.29(9) . . . . ?
C16 C17 C23 C26 -4.85(13) . . . . ?
Ca C17 C23 C26 83.45(10) . . . . ?
C18 C17 C23 C25 51.71(12) . . . . ?
C16 C17 C23 C25 -126.43(10) . . . . ?
Ca C17 C23 C25 -38.13(12) . . . . ?
C18 C17 C23 C24 -67.81(11) . . . . ?
C16 C17 C23 C24 114.05(10) . . . . ?
Ca C17 C23 C24 -157.65(7) . . . . ?
C5 Ca O C30 -73.60(8) . . . . ?
C1 Ca O C30 -147.73(8) . . . . ?
C16 Ca O C30 65.70(8) . . . . ?
C15 Ca O C30 95.81(8) . . . . ?
C14 Ca O C30 114.29(8) . . . . ?
C3 Ca O C30 -116.08(8) . . . . ?
C18 Ca O C30 28.92(9) . . . . ?
C4 Ca O C30 -83.57(8) . . . . ?
C17 Ca O C30 40.15(8) . . . . ?
C2 Ca O C30 -143.73(8) . . . . ?
C5 Ca O C27 99.77(9) . . . . ?
C1 Ca O C27 25.65(8) . . . . ?
C16 Ca O C27 -120.93(9) . . . . ?
C15 Ca O C27 -90.81(9) . . . . ?
C14 Ca O C27 -72.33(9) . . . . ?
C3 Ca O C27 57.29(9) . . . . ?
C18 Ca O C27 -157.70(8) . . . . ?
C4 Ca O C27 89.81(9) . . . . ?
C17 Ca O C27 -146.48(8) . . . . ?
C2 Ca O C27 29.65(9) . . . . ?
C30 O C27 C28 -15.19(12) . . . . ?
Ca O C27 C28 170.72(7) . . . . ?
O C27 C28 C29 33.41(12) . . . . ?
C27 C28 C29 C30 -38.15(12) . . . . ?
C27 O C30 C29 -9.24(13) . . . . ?
Ca O C30 C29 165.33(8) . . . . ?
C28 C29 C30 O 29.83(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.034
_iucr_refine_instruction_details 
;
TITL MR22 in P2(1)/n
CELL 1.54184   9.901435  21.707542  14.400316  90.0000 105.5011  90.0000
ZERR    4.00   0.000200   0.000400   0.000300   0.0000   0.0020   0.0000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    O    CA
UNIT  120  216  4  4
MERG   2
TEMP -173
 
OMIT    -5   1   2
OMIT     4   1   0
OMIT    -2   0   6
 
ACTA 150
CONF
 
FMAP   2
PLAN   10
 
L.S.   8
WGHT    0.042900    0.671800
FVAR       5.90614
CA    4    0.229115    0.639585    0.347912    11.00000    0.01812    0.02046 =
         0.02016   -0.00029    0.00396   -0.00011
C1    1    0.361127    0.536890    0.314334    11.00000    0.01905    0.02521 =
         0.02551   -0.00229    0.00317    0.00265
H1A   2    0.451406    0.535669    0.305014    11.00000    0.02863
H1B   2    0.355171    0.530341    0.380738    11.00000    0.03172
C2    1    0.244086    0.535618    0.237095    11.00000    0.02157    0.01887 =
         0.02300   -0.00157    0.00491   -0.00018
C3    1    0.102146    0.540302    0.241219    11.00000    0.01815    0.02676 =
         0.02050   -0.00091    0.00190   -0.00087
H3    2    0.037740    0.538637    0.182232    11.00000    0.02547
C4    1    0.040714    0.542568    0.320305    11.00000    0.01939    0.01973 =
         0.02734    0.00160    0.00616   -0.00103
C5    1    0.110092    0.546143    0.416975    11.00000    0.02534    0.02915 =
         0.02425    0.00386    0.00745   -0.00174
H5A   2    0.057916    0.548998    0.464953    11.00000    0.03240
H5B   2    0.210214    0.537081    0.440965    11.00000    0.02903
C6    1    0.263378    0.528285    0.134029    11.00000    0.02096    0.02884 =
         0.02249   -0.00286    0.00565   -0.00003
C7    1    0.217873    0.462206    0.101301    11.00000    0.04289    0.03111 =
         0.02776   -0.00798    0.00921   -0.00192
AFIX 137
H7A   2    0.118403    0.456868    0.097955    11.00000   -1.50000
H7B   2    0.273709    0.432788    0.147563    11.00000   -1.50000
H7C   2    0.232535    0.454890    0.037547    11.00000   -1.50000
AFIX   0
C8    1    0.175286    0.574303    0.061585    11.00000    0.02923    0.03605 =
         0.02246    0.00171    0.00614    0.00103
AFIX 137
H8A   2    0.203153    0.616421    0.082815    11.00000   -1.50000
H8B   2    0.075813    0.568450    0.057785    11.00000   -1.50000
H8C   2    0.190703    0.567390   -0.002053    11.00000   -1.50000
AFIX   0
C9    1    0.415827    0.536529    0.130797    11.00000    0.02362    0.05444 =
         0.03093   -0.00156    0.01048    0.00079
AFIX 137
H9A   2    0.421543    0.532210    0.064211    11.00000   -1.50000
H9B   2    0.474513    0.505095    0.171145    11.00000   -1.50000
H9C   2    0.448878    0.577553    0.154968    11.00000   -1.50000
AFIX   0
C10   1   -0.122178    0.540313    0.291511    11.00000    0.01926    0.02402 =
         0.03062    0.00051    0.00759   -0.00121
C11   1   -0.185715    0.565347    0.369990    11.00000    0.02593    0.03613 =
         0.03704    0.00310    0.01365    0.00466
AFIX 137
H11A  2   -0.288187    0.563600    0.347334    11.00000   -1.50000
H11B  2   -0.155937    0.608140    0.384450    11.00000   -1.50000
H11C  2   -0.153653    0.540309    0.428376    11.00000   -1.50000
AFIX   0
C12   1   -0.163246    0.472182    0.274729    11.00000    0.02458    0.02694 =
         0.06079   -0.00368    0.01106   -0.00397
AFIX 137
H12A  2   -0.121083    0.448611    0.333353    11.00000   -1.50000
H12B  2   -0.129369    0.456162    0.221420    11.00000   -1.50000
H12C  2   -0.265491    0.468297    0.258704    11.00000   -1.50000
AFIX   0
C13   1   -0.189819    0.576656    0.198960    11.00000    0.01874    0.03968 =
         0.03288    0.00423    0.00376   -0.00055
AFIX 137
H13A  2   -0.291832    0.577011    0.188120    11.00000   -1.50000
H13B  2   -0.166161    0.557041    0.144051    11.00000   -1.50000
H13C  2   -0.154522    0.619052    0.205795    11.00000   -1.50000
AFIX   0
C14   1    0.272013    0.717455    0.208998    11.00000    0.02559    0.02905 =
         0.02265   -0.00117    0.00935   -0.00355
H14A  2    0.170319    0.713166    0.178772    11.00000    0.03133
H14B  2    0.335273    0.708000    0.168600    11.00000    0.03156
C15   1    0.323954    0.748287    0.294876    11.00000    0.02048    0.02009 =
         0.02427    0.00189    0.00646   -0.00090
C16   1    0.247217    0.763867    0.362672    11.00000    0.02069    0.02231 =
         0.02202   -0.00232    0.00482   -0.00090
H16   2    0.298950    0.785111    0.417313    11.00000    0.02713
C17   1    0.104142    0.753273    0.359603    11.00000    0.02199    0.01979 =
         0.02352    0.00043    0.00718    0.00197
C18   1    0.007471    0.720187    0.290580    11.00000    0.01912    0.02720 =
         0.02682   -0.00208    0.00572    0.00076
H18A  2   -0.085726    0.714077    0.297034    11.00000    0.03068
H18B  2    0.018704    0.710519    0.229685    11.00000    0.02932
C19   1    0.481399    0.766795    0.321521    11.00000    0.02026    0.02474 =
         0.02783   -0.00056    0.00792   -0.00179
C20   1    0.492558    0.826966    0.267820    11.00000    0.02527    0.02893 =
         0.04991    0.00730    0.01234   -0.00288
AFIX 137
H20A  2    0.456537    0.820302    0.198266    11.00000   -1.50000
H20B  2    0.590899    0.839815    0.282620    11.00000   -1.50000
H20C  2    0.437356    0.859151    0.288332    11.00000   -1.50000
AFIX   0
C21   1    0.570796    0.717436    0.289536    11.00000    0.02358    0.03419 =
         0.03776   -0.00296    0.00847    0.00422
AFIX 137
H21A  2    0.556238    0.677591    0.317367    11.00000   -1.50000
H21B  2    0.669996    0.728835    0.311772    11.00000   -1.50000
H21C  2    0.543164    0.714407    0.219073    11.00000   -1.50000
AFIX   0
C22   1    0.545721    0.777588    0.429755    11.00000    0.02145    0.04541 =
         0.03228   -0.00746    0.00498   -0.00690
AFIX 137
H22A  2    0.500968    0.813341    0.450639    11.00000   -1.50000
H22B  2    0.646492    0.785235    0.441910    11.00000   -1.50000
H22C  2    0.530744    0.741073    0.465774    11.00000   -1.50000
AFIX   0
C23   1    0.049681    0.779521    0.443833    11.00000    0.02464    0.02504 =
         0.02721   -0.00305    0.01091   -0.00131
C24   1   -0.059605    0.829835    0.402428    11.00000    0.03046    0.03031 =
         0.04123   -0.00260    0.01570    0.00517
AFIX 137
H24A  2   -0.134675    0.812419    0.350317    11.00000   -1.50000
H24B  2   -0.014487    0.863744    0.377180    11.00000   -1.50000
H24C  2   -0.099157    0.845341    0.453455    11.00000   -1.50000
AFIX   0
C25   1   -0.019709    0.728689    0.489545    11.00000    0.03791    0.03231 =
         0.03189   -0.00268    0.01728   -0.00601
AFIX 137
H25A  2   -0.053923    0.746305    0.541673    11.00000   -1.50000
H25B  2    0.049077    0.696364    0.515597    11.00000   -1.50000
H25C  2   -0.098504    0.711001    0.440499    11.00000   -1.50000
AFIX   0
C26   1    0.163259    0.809546    0.525224    11.00000    0.03340    0.03345 =
         0.02896   -0.00909    0.01277   -0.00385
AFIX 137
H26A  2    0.120703    0.825447    0.574516    11.00000   -1.50000
H26B  2    0.206873    0.843520    0.498982    11.00000   -1.50000
H26C  2    0.234677    0.778831    0.554111    11.00000   -1.50000
AFIX   0
O     3    0.415665    0.633815    0.494415    11.00000    0.02483    0.03119 =
         0.02203   -0.00286    0.00146    0.00288
C27   1    0.552835    0.604912    0.510797    11.00000    0.02556    0.03816 =
         0.02893    0.00047    0.00089    0.00560
AFIX  23
H27A  2    0.600275    0.618908    0.462128    11.00000   -1.20000
H27B  2    0.543593    0.559508    0.507015    11.00000   -1.20000
AFIX   0
C28   1    0.634581    0.624504    0.610416    11.00000    0.03724    0.02950 =
         0.03674   -0.00146   -0.01230   -0.00111
AFIX  23
H28A  2    0.706402    0.593531    0.640406    11.00000   -1.20000
H28B  2    0.680556    0.664870    0.609079    11.00000   -1.20000
AFIX   0
C29   1    0.521796    0.628572    0.662651    11.00000    0.06716    0.03701 =
         0.02278   -0.00135    0.00079    0.01054
AFIX  23
H29A  2    0.550128    0.656156    0.719287    11.00000   -1.20000
H29B  2    0.499099    0.587413    0.683991    11.00000   -1.20000
AFIX   0
C30   1    0.398685    0.655137    0.586332    11.00000    0.04751    0.03839 =
         0.02601   -0.00389    0.00942    0.00776
AFIX  23
H30A  2    0.308889    0.640296    0.596024    11.00000   -1.20000
H30B  2    0.399874    0.700709    0.589082    11.00000   -1.20000
 
HKLF    4
;
_database_code_depnum_ccdc_archive 'CCDC 982694'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mr19

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 O Sr'
_chemical_formula_weight         518.35

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.7948(5)
_cell_length_b                   14.1834(5)
_cell_length_c                   23.3962(10)
_cell_angle_alpha                88.549(3)
_cell_angle_beta                 79.821(2)
_cell_angle_gamma                71.131(2)
_cell_volume                     3025.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10969
_cell_measurement_theta_min      2.5330
_cell_measurement_theta_max      22.8520

_exptl_crystal_description       plate
_exptl_crystal_colour            'slightly yellow-colourless dichroic'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            132306
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.40
_reflns_number_total             15422
_reflns_number_gt                10697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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. 

 The hydrogens at C1, C2, C3, C14, C16, C18, C1', C2', C3', C14', C16' and
 C18' were refined freely. Methyls were refined as rigid groups allowed to
 rotate but not tip. Other hydrogens were included using a riding model
 starting from calculated positions.
;

_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)+(0.0148P)²+2.5420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15422
_refine_ls_number_parameters     681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Sr Sr 0.50168(3) 0.165666(18) 0.147454(11) 0.01624(7) Uani 1 1 d . . .
O O 0.4396(2) 0.00536(13) 0.14631(8) 0.0253(5) Uani 1 1 d . . .
C1 C 0.7074(3) 0.0767(2) 0.04640(13) 0.0227(6) Uani 1 1 d . . .
H1A H 0.629(3) 0.0565(18) 0.0417(11) 0.016(7) Uiso 1 1 d . . .
H1B H 0.798(3) 0.023(2) 0.0457(12) 0.031(8) Uiso 1 1 d . . .
C2 C 0.7020(3) 0.17445(19) 0.04342(11) 0.0181(6) Uani 1 1 d . . .
C3 C 0.5744(3) 0.2587(2) 0.04371(11) 0.0181(6) Uani 1 1 d . . .
H3 H 0.594(3) 0.3170(18) 0.0399(11) 0.016(7) Uiso 1 1 d . . .
C4 C 0.4257(3) 0.26769(19) 0.04205(11) 0.0186(6) Uani 1 1 d . . .
C5 C 0.3646(3) 0.1930(2) 0.04653(12) 0.0219(6) Uani 1 1 d . . .
H5A H 0.264(3) 0.2075(18) 0.0449(11) 0.017(7) Uiso 1 1 d . . .
H5B H 0.422(3) 0.122(2) 0.0443(12) 0.029(8) Uiso 1 1 d . . .
C6 C 0.8479(3) 0.1977(2) 0.03875(12) 0.0221(6) Uani 1 1 d . . .
C7 C 0.8300(3) 0.2955(2) 0.07106(14) 0.0318(7) Uani 1 1 d . . .
H7A H 0.7818 0.2944 0.1114 0.048 Uiso 1 1 calc R . .
H7B H 0.7702 0.3521 0.0519 0.048 Uiso 1 1 calc R . .
H7C H 0.9268 0.3022 0.0705 0.048 Uiso 1 1 calc R . .
C8 C 0.9659(3) 0.1161(2) 0.06389(14) 0.0307(7) Uani 1 1 d . . .
H8A H 1.0542 0.1355 0.0610 0.046 Uiso 1 1 calc R . .
H8B H 0.9899 0.0532 0.0419 0.046 Uiso 1 1 calc R . .
H8C H 0.9289 0.1075 0.1047 0.046 Uiso 1 1 calc R . .
C9 C 0.9061(3) 0.2056(3) -0.02595(13) 0.0391(8) Uani 1 1 d . . .
H9A H 0.9993 0.2192 -0.0303 0.059 Uiso 1 1 calc R . .
H9B H 0.8347 0.2600 -0.0423 0.059 Uiso 1 1 calc R . .
H9C H 0.9214 0.1428 -0.0466 0.059 Uiso 1 1 calc R . .
C10 C 0.3268(3) 0.37630(19) 0.03466(12) 0.0216(6) Uani 1 1 d . . .
C11 C 0.1662(3) 0.3853(2) 0.03671(15) 0.0358(8) Uani 1 1 d . . .
H11A H 0.1587 0.3447 0.0049 0.054 Uiso 1 1 calc R . .
H11B H 0.1089 0.4552 0.0326 0.054 Uiso 1 1 calc R . .
H11C H 0.1279 0.3618 0.0739 0.054 Uiso 1 1 calc R . .
C12 C 0.3837(3) 0.4101(2) -0.02501(12) 0.0300(7) Uani 1 1 d . . .
H12A H 0.4841 0.4105 -0.0263 0.045 Uiso 1 1 calc R . .
H12B H 0.3204 0.4774 -0.0315 0.045 Uiso 1 1 calc R . .
H12C H 0.3829 0.3640 -0.0554 0.045 Uiso 1 1 calc R . .
C13 C 0.3299(3) 0.44771(19) 0.08211(12) 0.0259(7) Uani 1 1 d . . .
H13A H 0.2892 0.4281 0.1201 0.039 Uiso 1 1 calc R . .
H13B H 0.2712 0.5158 0.0748 0.039 Uiso 1 1 calc R . .
H13C H 0.4314 0.4449 0.0818 0.039 Uiso 1 1 calc R . .
C14 C 0.6833(4) 0.2270(2) 0.21919(13) 0.0242(7) Uani 1 1 d . . .
H14A H 0.631(3) 0.293(2) 0.2112(11) 0.022(8) Uiso 1 1 d . . .
H14B H 0.783(3) 0.212(2) 0.2084(12) 0.029(8) Uiso 1 1 d . . .
C15 C 0.6265(3) 0.16153(19) 0.25025(11) 0.0187(6) Uani 1 1 d . . .
C16 C 0.4737(3) 0.1738(2) 0.26795(12) 0.0199(6) Uani 1 1 d . . .
H16 H 0.459(3) 0.1248(18) 0.2902(11) 0.013(7) Uiso 1 1 d . . .
C17 C 0.3475(3) 0.25450(19) 0.26012(11) 0.0191(6) Uani 1 1 d . . .
C18 C 0.3450(4) 0.3363(2) 0.22734(13) 0.0245(7) Uani 1 1 d . . .
H18A H 0.255(3) 0.384(2) 0.2229(12) 0.026(8) Uiso 1 1 d . . .
H18B H 0.430(3) 0.3536(19) 0.2131(12) 0.027(8) Uiso 1 1 d . . .
C19 C 0.7350(3) 0.05903(19) 0.26284(12) 0.0239(6) Uani 1 1 d . . .
C20 C 0.8915(4) 0.0625(2) 0.25830(18) 0.0525(11) Uani 1 1 d . . .
H20A H 0.8910 0.1154 0.2845 0.079 Uiso 1 1 calc R . .
H20B H 0.9284 0.0760 0.2183 0.079 Uiso 1 1 calc R . .
H20C H 0.9551 -0.0018 0.2692 0.079 Uiso 1 1 calc R . .
C21 C 0.7396(4) -0.0173(2) 0.21720(14) 0.0358(8) Uani 1 1 d . . .
H21D H 0.7708 0.0045 0.1784 0.054 Uiso 1 1 calc R . .
H21E H 0.6418 -0.0232 0.2199 0.054 Uiso 1 1 calc R . .
H21F H 0.8092 -0.0821 0.2240 0.054 Uiso 1 1 calc R . .
C22 C 0.6896(4) 0.0247(3) 0.32288(15) 0.0535(11) Uani 1 1 d . . .
H22D H 0.7673 -0.0347 0.3314 0.080 Uiso 1 1 calc R . .
H22E H 0.5990 0.0086 0.3243 0.080 Uiso 1 1 calc R . .
H22F H 0.6729 0.0779 0.3517 0.080 Uiso 1 1 calc R . .
C23 C 0.1951(3) 0.2500(2) 0.28989(12) 0.0227(6) Uani 1 1 d . . .
C24 C 0.1998(3) 0.1540(2) 0.32217(14) 0.0387(8) Uani 1 1 d . . .
H24D H 0.2423 0.0967 0.2946 0.058 Uiso 1 1 calc R . .
H24E H 0.1001 0.1572 0.3402 0.058 Uiso 1 1 calc R . .
H24F H 0.2601 0.1465 0.3523 0.058 Uiso 1 1 calc R . .
C25 C 0.1269(3) 0.3372(2) 0.33479(12) 0.0321(7) Uani 1 1 d . . .
H25D H 0.1919 0.3317 0.3630 0.048 Uiso 1 1 calc R . .
H25E H 0.0314 0.3351 0.3550 0.048 Uiso 1 1 calc R . .
H25F H 0.1140 0.4004 0.3150 0.048 Uiso 1 1 calc R . .
C26 C 0.0931(3) 0.2606(2) 0.24547(13) 0.0301(7) Uani 1 1 d . . .
H26D H 0.0844 0.3228 0.2250 0.045 Uiso 1 1 calc R . .
H26E H -0.0040 0.2617 0.2657 0.045 Uiso 1 1 calc R . .
H26F H 0.1338 0.2040 0.2174 0.045 Uiso 1 1 calc R . .
C27 C 0.5308(4) -0.0948(2) 0.12670(18) 0.0513(11) Uani 1 1 d . . .
H27C H 0.5808 -0.1298 0.1582 0.062 Uiso 1 1 calc R . .
H27D H 0.6064 -0.0926 0.0929 0.062 Uiso 1 1 calc R . .
C28 C 0.4349(4) -0.1480(2) 0.11004(13) 0.0331(8) Uani 1 1 d . . .
H28A H 0.4318 -0.2032 0.1364 0.040 Uiso 1 1 calc R . .
H28B H 0.4709 -0.1757 0.0697 0.040 Uiso 1 1 calc R . .
C29 C 0.2845(3) -0.0700(2) 0.11527(14) 0.0357(8) Uani 1 1 d . . .
H29C H 0.2674 -0.0411 0.0772 0.043 Uiso 1 1 calc R . .
H29D H 0.2063 -0.0987 0.1309 0.043 Uiso 1 1 calc R . .
C30 C 0.2902(3) 0.0068(2) 0.15697(13) 0.0297(7) Uani 1 1 d . . .
H30A H 0.2236 0.0735 0.1499 0.036 Uiso 1 1 calc R . .
H30B H 0.2613 -0.0103 0.1976 0.036 Uiso 1 1 calc R . .
Sr' Sr 0.52751(3) 0.654657(18) 0.350005(10) 0.01534(6) Uani 1 1 d . . .
O' O 0.5443(2) 0.47341(13) 0.34995(8) 0.0229(4) Uani 1 1 d . . .
C1' C 0.3298(4) 0.6985(2) 0.45747(13) 0.0256(7) Uani 1 1 d . . .
H1A' H 0.381(3) 0.6316(19) 0.4648(10) 0.014(7) Uiso 1 1 d . . .
H1B' H 0.231(4) 0.714(2) 0.4621(13) 0.038(9) Uiso 1 1 d . . .
C2' C 0.3959(3) 0.77101(19) 0.45590(11) 0.0197(6) Uani 1 1 d . . .
C3' C 0.5483(3) 0.7561(2) 0.44925(11) 0.0189(6) Uani 1 1 d . . .
H3' H 0.573(3) 0.8160(18) 0.4488(11) 0.016(7) Uiso 1 1 d . . .
C4' C 0.6719(3) 0.6674(2) 0.44791(11) 0.0204(6) Uani 1 1 d . . .
C5' C 0.6699(4) 0.5718(2) 0.44819(13) 0.0261(7) Uani 1 1 d . . .
H5B' H 0.587(3) 0.553(2) 0.4544(12) 0.031(9) Uiso 1 1 d . . .
H5A' H 0.755(3) 0.518(2) 0.4463(11) 0.024(8) Uiso 1 1 d . . .
C6' C 0.2954(3) 0.8815(2) 0.46200(12) 0.0243(7) Uani 1 1 d . . .
C7' C 0.1432(3) 0.8961(2) 0.44800(15) 0.0411(9) Uani 1 1 d . . .
H7'1 H 0.0885 0.9675 0.4486 0.062 Uiso 1 1 calc R . .
H7'2 H 0.0904 0.8634 0.4771 0.062 Uiso 1 1 calc R . .
H7'3 H 0.1534 0.8667 0.4094 0.062 Uiso 1 1 calc R . .
C8' C 0.2775(4) 0.9153(2) 0.52557(12) 0.0359(8) Uani 1 1 d . . .
H8'1 H 0.3740 0.9083 0.5348 0.054 Uiso 1 1 calc R . .
H8'2 H 0.2320 0.8738 0.5512 0.054 Uiso 1 1 calc R . .
H8'3 H 0.2151 0.9852 0.5312 0.054 Uiso 1 1 calc R . .
C9' C 0.3592(4) 0.9510(2) 0.42286(13) 0.0347(8) Uani 1 1 d . . .
H9'1 H 0.3814 0.9263 0.3824 0.052 Uiso 1 1 calc R . .
H9'2 H 0.4493 0.9528 0.4348 0.052 Uiso 1 1 calc R . .
H9'3 H 0.2876 1.0183 0.4263 0.052 Uiso 1 1 calc R . .
C10' C 0.8211(3) 0.6847(2) 0.44627(12) 0.0267(7) Uani 1 1 d . . .
C11' C 0.9542(4) 0.5917(3) 0.4266(2) 0.0701(13) Uani 1 1 d . . .
H11D H 1.0446 0.6077 0.4258 0.105 Uiso 1 1 calc R . .
H11E H 0.9513 0.5697 0.3875 0.105 Uiso 1 1 calc R . .
H11F H 0.9517 0.5382 0.4537 0.105 Uiso 1 1 calc R . .
C12' C 0.8262(4) 0.7141(3) 0.50756(15) 0.0640(12) Uani 1 1 d . . .
H12D H 0.9214 0.7223 0.5085 0.096 Uiso 1 1 calc R . .
H12E H 0.8128 0.6619 0.5341 0.096 Uiso 1 1 calc R . .
H12F H 0.7478 0.7771 0.5197 0.096 Uiso 1 1 calc R . .
C13' C 0.8428(4) 0.7660(3) 0.40536(15) 0.0445(9) Uani 1 1 d . . .
H13D H 0.7688 0.8300 0.4192 0.067 Uiso 1 1 calc R . .
H13E H 0.8327 0.7498 0.3662 0.067 Uiso 1 1 calc R . .
H13F H 0.9409 0.7706 0.4044 0.067 Uiso 1 1 calc R . .
C14' C 0.3535(3) 0.8191(2) 0.28221(12) 0.0217(6) Uani 1 1 d . . .
H14C H 0.424(3) 0.8489(18) 0.2850(11) 0.020(7) Uiso 1 1 d . . .
H14D H 0.256(3) 0.8605(18) 0.2955(11) 0.019(7) Uiso 1 1 d . . .
C15' C 0.3852(3) 0.73119(18) 0.25225(11) 0.0149(6) Uani 1 1 d . . .
C16' C 0.5285(3) 0.66476(19) 0.23027(11) 0.0144(6) Uani 1 1 d . . .
H16' H 0.529(3) 0.6115(18) 0.2104(11) 0.013(7) Uiso 1 1 d . . .
C17' C 0.6685(3) 0.67167(18) 0.23269(11) 0.0157(6) Uani 1 1 d . . .
C18' C 0.6986(3) 0.7394(2) 0.26542(12) 0.0208(6) Uani 1 1 d . . .
H18C H 0.627(3) 0.797(2) 0.2829(12) 0.025(8) Uiso 1 1 d . . .
H18D H 0.797(3) 0.7361(19) 0.2659(12) 0.027(8) Uiso 1 1 d . . .
C19' C 0.2574(3) 0.69258(19) 0.24589(12) 0.0190(6) Uani 1 1 d . . .
C20' C 0.2748(3) 0.6489(2) 0.18489(13) 0.0316(7) Uani 1 1 d . . .
H20D H 0.2840 0.6989 0.1561 0.047 Uiso 1 1 calc R . .
H20E H 0.1886 0.6297 0.1819 0.047 Uiso 1 1 calc R . .
H20F H 0.3629 0.5900 0.1776 0.047 Uiso 1 1 calc R . .
C21' C 0.2541(3) 0.6113(2) 0.29004(13) 0.0294(7) Uani 1 1 d . . .
H21A H 0.3482 0.5572 0.2829 0.044 Uiso 1 1 calc R . .
H21B H 0.1751 0.5851 0.2860 0.044 Uiso 1 1 calc R . .
H21C H 0.2370 0.6397 0.3295 0.044 Uiso 1 1 calc R . .
C22' C 0.1080(3) 0.7752(2) 0.25769(15) 0.0373(8) Uani 1 1 d . . .
H22A H 0.0866 0.7991 0.2983 0.056 Uiso 1 1 calc R . .
H22B H 0.0317 0.7487 0.2503 0.056 Uiso 1 1 calc R . .
H22C H 0.1104 0.8305 0.2320 0.056 Uiso 1 1 calc R . .
C23' C 0.8039(3) 0.59448(19) 0.19542(11) 0.0182(6) Uani 1 1 d . . .
C24' C 0.8604(3) 0.6503(2) 0.14456(12) 0.0293(7) Uani 1 1 d . . .
H24A H 0.8899 0.7032 0.1596 0.044 Uiso 1 1 calc R . .
H24B H 0.7825 0.6797 0.1220 0.044 Uiso 1 1 calc R . .
H24C H 0.9450 0.6036 0.1196 0.044 Uiso 1 1 calc R . .
C25' C 0.7710(3) 0.50693(19) 0.17016(12) 0.0250(7) Uani 1 1 d . . .
H25A H 0.7000 0.5322 0.1441 0.038 Uiso 1 1 calc R . .
H25B H 0.7302 0.4720 0.2019 0.038 Uiso 1 1 calc R . .
H25C H 0.8618 0.4607 0.1484 0.038 Uiso 1 1 calc R . .
C26' C 0.9263(3) 0.5492(2) 0.23041(13) 0.0268(7) Uani 1 1 d . . .
H26A H 1.0124 0.5049 0.2049 0.040 Uiso 1 1 calc R . .
H26B H 0.8923 0.5111 0.2621 0.040 Uiso 1 1 calc R . .
H26C H 0.9525 0.6027 0.2466 0.040 Uiso 1 1 calc R . .
C27' C 0.6884(3) 0.40044(19) 0.33578(12) 0.0256(7) Uani 1 1 d . . .
H27A H 0.7650 0.4307 0.3388 0.031 Uiso 1 1 calc R . .
H27B H 0.7055 0.3725 0.2958 0.031 Uiso 1 1 calc R . .
C28' C 0.6904(3) 0.3206(2) 0.37963(13) 0.0307(7) Uani 1 1 d . . .
H28C H 0.7170 0.3377 0.4160 0.037 Uiso 1 1 calc R . .
H28D H 0.7601 0.2552 0.3639 0.037 Uiso 1 1 calc R . .
C29' C 0.5332(3) 0.3198(2) 0.38968(13) 0.0308(7) Uani 1 1 d . . .
H29A H 0.5194 0.2761 0.3604 0.037 Uiso 1 1 calc R . .
H29B H 0.5052 0.2969 0.4290 0.037 Uiso 1 1 calc R . .
C30' C 0.4460(3) 0.4265(2) 0.38333(15) 0.0351(8) Uani 1 1 d . . .
H30C H 0.3639 0.4307 0.3630 0.042 Uiso 1 1 calc R . .
H30D H 0.4050 0.4604 0.4220 0.042 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
Sr O 2.5383(17) . ?
Sr C16 2.786(3) . ?
Sr C3 2.824(3) . ?
Sr C1 2.840(3) . ?
Sr C2 2.871(3) . ?
Sr C5 2.875(3) . ?
Sr C15 2.875(3) . ?
Sr C17 2.889(3) . ?
Sr C4 2.916(3) . ?
Sr C18 2.918(3) . ?
Sr C14 2.978(3) . ?
O C30 1.434(3) . ?
O C27 1.446(3) . ?
C1 C2 1.371(4) . ?
C2 C3 1.422(4) . ?
C2 C6 1.553(4) . ?
C3 C4 1.428(4) . ?
C4 C5 1.369(4) . ?
C4 C10 1.556(4) . ?
C6 C9 1.535(4) . ?
C6 C8 1.537(4) . ?
C6 C7 1.541(4) . ?
C10 C11 1.530(4) . ?
C10 C13 1.532(4) . ?
C10 C12 1.534(4) . ?
C14 C15 1.363(4) . ?
C15 C16 1.434(4) . ?
C15 C19 1.556(4) . ?
C16 C17 1.424(4) . ?
C17 C18 1.370(4) . ?
C17 C23 1.552(4) . ?
C19 C22 1.514(4) . ?
C19 C21 1.524(4) . ?
C19 C20 1.534(4) . ?
C23 C24 1.532(4) . ?
C23 C25 1.537(4) . ?
C23 C26 1.537(4) . ?
C27 C28 1.486(4) . ?
C28 C29 1.516(4) . ?
C29 C30 1.502(4) . ?
Sr' O' 2.5224(17) . ?
Sr' C16' 2.800(3) . ?
Sr' C3' 2.833(3) . ?
Sr' C1' 2.835(3) . ?
Sr' C18' 2.860(3) . ?
Sr' C2' 2.868(3) . ?
Sr' C17' 2.888(2) . ?
Sr' C15' 2.894(2) . ?
Sr' C5' 2.922(3) . ?
Sr' C4' 2.934(3) . ?
Sr' C14' 3.010(3) . ?
O' C27' 1.443(3) . ?
O' C30' 1.449(3) . ?
C1' C2' 1.378(4) . ?
C2' C3' 1.418(4) . ?
C2' C6' 1.552(4) . ?
C3' C4' 1.432(4) . ?
C4' C5' 1.363(4) . ?
C4' C10' 1.552(4) . ?
C6' C7' 1.530(4) . ?
C6' C9' 1.533(4) . ?
C6' C8' 1.537(4) . ?
C10' C12' 1.517(4) . ?
C10' C13' 1.525(4) . ?
C10' C11' 1.536(4) . ?
C14' C15' 1.364(4) . ?
C15' C16' 1.427(3) . ?
C15' C19' 1.550(3) . ?
C16' C17' 1.417(3) . ?
C17' C18' 1.377(4) . ?
C17' C23' 1.555(3) . ?
C19' C20' 1.530(4) . ?
C19' C21' 1.532(4) . ?
C19' C22' 1.534(4) . ?
C23' C26' 1.530(4) . ?
C23' C24' 1.533(4) . ?
C23' C25' 1.536(4) . ?
C27' C28' 1.507(4) . ?
C28' C29' 1.520(4) . ?
C29' C30' 1.497(4) . ?

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
O Sr C16 93.71(7) . . ?
O Sr C3 121.60(7) . . ?
C16 Sr C3 144.64(8) . . ?
O Sr C1 83.17(7) . . ?
C16 Sr C1 141.08(9) . . ?
C3 Sr C1 52.22(8) . . ?
O Sr C2 109.94(7) . . ?
C16 Sr C2 141.11(8) . . ?
C3 Sr C2 28.90(7) . . ?
C1 Sr C2 27.78(7) . . ?
O Sr C5 79.69(7) . . ?
C16 Sr C5 148.98(8) . . ?
C3 Sr C5 52.18(8) . . ?
C1 Sr C5 68.73(9) . . ?
C2 Sr C5 68.08(8) . . ?
O Sr C15 105.61(7) . . ?
C16 Sr C15 29.29(8) . . ?
C3 Sr C15 125.14(8) . . ?
C1 Sr C15 114.72(8) . . ?
C2 Sr C15 112.30(8) . . ?
C5 Sr C15 173.77(8) . . ?
O Sr C17 102.46(7) . . ?
C16 Sr C17 28.99(7) . . ?
C3 Sr C17 129.36(8) . . ?
C1 Sr C17 167.76(8) . . ?
C2 Sr C17 147.42(7) . . ?
C5 Sr C17 122.71(8) . . ?
C15 Sr C17 53.46(8) . . ?
O Sr C4 106.48(7) . . ?
C16 Sr C4 148.07(8) . . ?
C3 Sr C4 28.75(7) . . ?
C1 Sr C4 67.44(8) . . ?
C2 Sr C4 53.50(7) . . ?
C5 Sr C4 27.34(7) . . ?
C15 Sr C4 147.84(7) . . ?
C17 Sr C4 120.17(7) . . ?
O Sr C18 125.18(8) . . ?
C16 Sr C18 51.86(8) . . ?
C3 Sr C18 102.09(8) . . ?
C1 Sr C18 151.17(9) . . ?
C2 Sr C18 123.47(8) . . ?
C5 Sr C18 107.96(9) . . ?
C15 Sr C18 66.40(8) . . ?
C17 Sr C18 27.28(7) . . ?
C4 Sr C18 96.25(8) . . ?
O Sr C14 130.11(7) . . ?
C16 Sr C14 51.12(8) . . ?
C3 Sr C14 98.54(8) . . ?
C1 Sr C14 102.94(9) . . ?
C2 Sr C14 90.64(8) . . ?
C5 Sr C14 149.08(8) . . ?
C15 Sr C14 26.86(8) . . ?
C17 Sr C14 65.08(8) . . ?
C4 Sr C14 121.75(8) . . ?
C18 Sr C14 64.45(9) . . ?
C30 O C27 107.5(2) . . ?
C30 O Sr 121.01(15) . . ?
C27 O Sr 130.67(18) . . ?
C2 C1 Sr 77.37(16) . . ?
C1 C2 C3 126.4(3) . . ?
C1 C2 C6 118.1(2) . . ?
C3 C2 C6 115.5(2) . . ?
C1 C2 Sr 74.85(16) . . ?
C3 C2 Sr 73.72(15) . . ?
C6 C2 Sr 127.34(17) . . ?
C2 C3 C4 132.2(3) . . ?
C2 C3 Sr 77.38(15) . . ?
C4 C3 Sr 79.18(15) . . ?
C5 C4 C3 127.3(3) . . ?
C5 C4 C10 118.8(2) . . ?
C3 C4 C10 113.8(2) . . ?
C5 C4 Sr 74.68(16) . . ?
C3 C4 Sr 72.07(15) . . ?
C10 C4 Sr 129.64(16) . . ?
C4 C5 Sr 77.98(16) . . ?
C9 C6 C8 108.2(2) . . ?
C9 C6 C7 108.9(2) . . ?
C8 C6 C7 105.8(2) . . ?
C9 C6 C2 107.7(2) . . ?
C8 C6 C2 112.9(2) . . ?
C7 C6 C2 113.2(2) . . ?
C11 C10 C13 107.0(2) . . ?
C11 C10 C12 107.7(2) . . ?
C13 C10 C12 109.4(2) . . ?
C11 C10 C4 113.0(2) . . ?
C13 C10 C4 111.8(2) . . ?
C12 C10 C4 107.9(2) . . ?
C15 C14 Sr 72.37(16) . . ?
C14 C15 C16 126.1(3) . . ?
C14 C15 C19 117.8(3) . . ?
C16 C15 C19 115.9(2) . . ?
C14 C15 Sr 80.77(17) . . ?
C16 C15 Sr 71.89(15) . . ?
C19 C15 Sr 115.49(16) . . ?
C17 C16 C15 130.3(3) . . ?
C17 C16 Sr 79.55(16) . . ?
C15 C16 Sr 78.82(16) . . ?
C18 C17 C16 126.7(3) . . ?
C18 C17 C23 115.3(2) . . ?
C16 C17 C23 117.9(2) . . ?
C18 C17 Sr 77.54(17) . . ?
C16 C17 Sr 71.47(15) . . ?
C23 C17 Sr 124.96(17) . . ?
C17 C18 Sr 75.18(16) . . ?
C22 C19 C21 109.6(3) . . ?
C22 C19 C20 107.9(3) . . ?
C21 C19 C20 107.3(3) . . ?
C22 C19 C15 111.8(2) . . ?
C21 C19 C15 108.3(2) . . ?
C20 C19 C15 111.8(2) . . ?
C24 C23 C25 107.4(2) . . ?
C24 C23 C26 107.2(2) . . ?
C25 C23 C26 108.8(2) . . ?
C24 C23 C17 114.4(2) . . ?
C25 C23 C17 107.7(2) . . ?
C26 C23 C17 111.2(2) . . ?
O C27 C28 108.0(3) . . ?
C27 C28 C29 105.2(2) . . ?
C30 C29 C28 103.2(2) . . ?
O C30 C29 105.5(2) . . ?
O' Sr' C16' 92.13(7) . . ?
O' Sr' C3' 122.54(7) . . ?
C16' Sr' C3' 144.68(8) . . ?
O' Sr' C1' 92.95(8) . . ?
C16' Sr' C1' 140.59(9) . . ?
C3' Sr' C1' 52.38(9) . . ?
O' Sr' C18' 124.35(7) . . ?
C16' Sr' C18' 52.37(8) . . ?
C3' Sr' C18' 97.46(8) . . ?
C1' Sr' C18' 142.37(9) . . ?
O' Sr' C2' 117.92(7) . . ?
C16' Sr' C2' 140.96(7) . . ?
C3' Sr' C2' 28.80(8) . . ?
C1' Sr' C2' 27.95(8) . . ?
C18' Sr' C2' 115.33(8) . . ?
O' Sr' C17' 101.30(7) . . ?
C16' Sr' C17' 28.80(7) . . ?
C3' Sr' C17' 125.09(8) . . ?
C1' Sr' C17' 161.69(8) . . ?
C18' Sr' C17' 27.71(7) . . ?
C2' Sr' C17' 140.76(7) . . ?
O' Sr' C15' 103.61(7) . . ?
C16' Sr' C15' 28.97(7) . . ?
C3' Sr' C15' 130.13(7) . . ?
C1' Sr' C15' 112.51(8) . . ?
C18' Sr' C15' 67.04(8) . . ?
C2' Sr' C15' 114.12(7) . . ?
C17' Sr' C15' 53.10(7) . . ?
O' Sr' C5' 74.71(7) . . ?
C16' Sr' C5' 150.54(8) . . ?
C3' Sr' C5' 51.38(8) . . ?
C1' Sr' C5' 67.61(10) . . ?
C18' Sr' C5' 113.98(9) . . ?
C2' Sr' C5' 66.83(8) . . ?
C17' Sr' C5' 127.16(9) . . ?
C15' Sr' C5' 178.31(8) . . ?
O' Sr' C4' 101.57(7) . . ?
C16' Sr' C4' 148.59(8) . . ?
C3' Sr' C4' 28.69(7) . . ?
C1' Sr' C4' 67.40(9) . . ?
C18' Sr' C4' 97.22(8) . . ?
C2' Sr' C4' 53.26(8) . . ?
C17' Sr' C4' 119.90(8) . . ?
C15' Sr' C4' 154.78(7) . . ?
C5' Sr' C4' 26.91(8) . . ?
O' Sr' C14' 128.01(7) . . ?
C16' Sr' C14' 50.50(8) . . ?
C3' Sr' C14' 103.51(8) . . ?
C1' Sr' C14' 97.62(9) . . ?
C18' Sr' C14' 64.91(8) . . ?
C2' Sr' C14' 90.47(8) . . ?
C17' Sr' C14' 64.52(8) . . ?
C15' Sr' C14' 26.62(7) . . ?
C5' Sr' C14' 154.88(8) . . ?
C4' Sr' C14' 129.46(8) . . ?
C27' O' C30' 108.8(2) . . ?
C27' O' Sr' 117.41(15) . . ?
C30' O' Sr' 128.74(16) . . ?
C2' C1' Sr' 77.36(17) . . ?
C1' C2' C3' 126.9(3) . . ?
C1' C2' C6' 117.7(3) . . ?
C3' C2' C6' 115.3(2) . . ?
C1' C2' Sr' 74.69(16) . . ?
C3' C2' Sr' 74.24(15) . . ?
C6' C2' Sr' 126.86(17) . . ?
C2' C3' C4' 131.7(3) . . ?
C2' C3' Sr' 76.95(15) . . ?
C4' C3' Sr' 79.58(15) . . ?
C5' C4' C3' 126.5(3) . . ?
C5' C4' C10' 118.2(3) . . ?
C3' C4' C10' 115.3(2) . . ?
C5' C4' Sr' 76.04(16) . . ?
C3' C4' Sr' 71.73(14) . . ?
C10' C4' Sr' 128.20(17) . . ?
C4' C5' Sr' 77.05(16) . . ?
C7' C6' C9' 106.5(2) . . ?
C7' C6' C8' 108.5(2) . . ?
C9' C6' C8' 108.3(2) . . ?
C7' C6' C2' 113.1(2) . . ?
C9' C6' C2' 113.4(2) . . ?
C8' C6' C2' 106.8(2) . . ?
C12' C10' C13' 109.0(3) . . ?
C12' C10' C11' 108.0(3) . . ?
C13' C10' C11' 105.5(3) . . ?
C12' C10' C4' 107.3(2) . . ?
C13' C10' C4' 113.3(2) . . ?
C11' C10' C4' 113.5(3) . . ?
C15' C14' Sr' 71.96(15) . . ?
C14' C15' C16' 125.9(3) . . ?
C14' C15' C19' 118.5(2) . . ?
C16' C15' C19' 115.3(2) . . ?
C14' C15' Sr' 81.43(16) . . ?
C16' C15' Sr' 71.86(14) . . ?
C19' C15' Sr' 114.61(15) . . ?
C17' C16' C15' 130.6(2) . . ?
C17' C16' Sr' 79.06(15) . . ?
C15' C16' Sr' 79.17(15) . . ?
C18' C17' C16' 126.8(3) . . ?
C18' C17' C23' 115.7(2) . . ?
C16' C17' C23' 117.5(2) . . ?
C18' C17' Sr' 75.00(16) . . ?
C16' C17' Sr' 72.14(14) . . ?
C23' C17' Sr' 128.41(16) . . ?
C17' C18' Sr' 77.29(16) . . ?
C20' C19' C21' 108.9(2) . . ?
C20' C19' C22' 106.9(2) . . ?
C21' C19' C22' 108.1(2) . . ?
C20' C19' C15' 112.1(2) . . ?
C21' C19' C15' 108.5(2) . . ?
C22' C19' C15' 112.3(2) . . ?
C26' C23' C24' 109.0(2) . . ?
C26' C23' C25' 106.7(2) . . ?
C24' C23' C25' 108.0(2) . . ?
C26' C23' C17' 111.6(2) . . ?
C24' C23' C17' 107.1(2) . . ?
C25' C23' C17' 114.3(2) . . ?
O' C27' C28' 105.3(2) . . ?
C27' C28' C29' 102.7(2) . . ?
C30' C29' C28' 103.4(2) . . ?
O' C30' C29' 107.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Sr O C30 82.5(2) . . . . ?
C3 Sr O C30 -99.4(2) . . . . ?
C1 Sr O C30 -136.4(2) . . . . ?
C2 Sr O C30 -128.89(19) . . . . ?
C5 Sr O C30 -66.9(2) . . . . ?
C15 Sr O C30 109.74(19) . . . . ?
C17 Sr O C30 54.6(2) . . . . ?
C4 Sr O C30 -72.4(2) . . . . ?
C18 Sr O C30 37.9(2) . . . . ?
C14 Sr O C30 122.38(19) . . . . ?
C16 Sr O C27 -109.3(3) . . . . ?
C3 Sr O C27 68.8(3) . . . . ?
C1 Sr O C27 31.7(3) . . . . ?
C2 Sr O C27 39.3(3) . . . . ?
C5 Sr O C27 101.3(3) . . . . ?
C15 Sr O C27 -82.1(3) . . . . ?
C17 Sr O C27 -137.3(3) . . . . ?
C4 Sr O C27 95.7(3) . . . . ?
C18 Sr O C27 -153.9(3) . . . . ?
C14 Sr O C27 -69.5(3) . . . . ?
O Sr C1 C2 164.64(18) . . . . ?
C16 Sr C1 C2 -107.91(19) . . . . ?
C3 Sr C1 C2 25.14(15) . . . . ?
C5 Sr C1 C2 83.08(17) . . . . ?
C15 Sr C1 C2 -91.28(18) . . . . ?
C17 Sr C1 C2 -77.1(4) . . . . ?
C4 Sr C1 C2 53.59(16) . . . . ?
C18 Sr C1 C2 -5.7(3) . . . . ?
C14 Sr C1 C2 -65.70(18) . . . . ?
Sr C1 C2 C3 -55.9(3) . . . . ?
Sr C1 C2 C6 124.6(2) . . . . ?
O Sr C2 C1 -16.25(19) . . . . ?
C16 Sr C2 C1 107.78(19) . . . . ?
C3 Sr C2 C1 -136.0(3) . . . . ?
C5 Sr C2 C1 -85.69(18) . . . . ?
C15 Sr C2 C1 101.03(18) . . . . ?
C17 Sr C2 C1 157.43(17) . . . . ?
C4 Sr C2 C1 -112.39(19) . . . . ?
C18 Sr C2 C1 176.70(17) . . . . ?
C14 Sr C2 C1 117.33(18) . . . . ?
O Sr C2 C3 119.74(15) . . . . ?
C16 Sr C2 C3 -116.23(17) . . . . ?
C1 Sr C2 C3 136.0(3) . . . . ?
C5 Sr C2 C3 50.30(16) . . . . ?
C15 Sr C2 C3 -122.98(15) . . . . ?
C17 Sr C2 C3 -66.6(2) . . . . ?
C4 Sr C2 C3 23.60(14) . . . . ?
C18 Sr C2 C3 -47.31(18) . . . . ?
C14 Sr C2 C3 -106.68(16) . . . . ?
O Sr C2 C6 -130.3(2) . . . . ?
C16 Sr C2 C6 -6.3(3) . . . . ?
C3 Sr C2 C6 110.0(3) . . . . ?
C1 Sr C2 C6 -114.1(3) . . . . ?
C5 Sr C2 C6 160.3(2) . . . . ?
C15 Sr C2 C6 -13.0(2) . . . . ?
C17 Sr C2 C6 43.4(3) . . . . ?
C4 Sr C2 C6 133.6(2) . . . . ?
C18 Sr C2 C6 62.6(2) . . . . ?
C14 Sr C2 C6 3.3(2) . . . . ?
C1 C2 C3 C4 -6.1(5) . . . . ?
C6 C2 C3 C4 173.4(3) . . . . ?
Sr C2 C3 C4 -62.5(3) . . . . ?
C1 C2 C3 Sr 56.4(3) . . . . ?
C6 C2 C3 Sr -124.1(2) . . . . ?
O Sr C3 C2 -73.39(17) . . . . ?
C16 Sr C3 C2 103.31(18) . . . . ?
C1 Sr C3 C2 -24.19(15) . . . . ?
C5 Sr C3 C2 -115.37(18) . . . . ?
C15 Sr C3 C2 71.64(17) . . . . ?
C17 Sr C3 C2 140.27(15) . . . . ?
C4 Sr C3 C2 -138.0(2) . . . . ?
C18 Sr C3 C2 141.16(16) . . . . ?
C14 Sr C3 C2 75.61(16) . . . . ?
O Sr C3 C4 64.61(17) . . . . ?
C16 Sr C3 C4 -118.70(17) . . . . ?
C1 Sr C3 C4 113.81(18) . . . . ?
C2 Sr C3 C4 138.0(2) . . . . ?
C5 Sr C3 C4 22.63(14) . . . . ?
C15 Sr C3 C4 -150.36(14) . . . . ?
C17 Sr C3 C4 -81.73(17) . . . . ?
C18 Sr C3 C4 -80.84(16) . . . . ?
C14 Sr C3 C4 -146.40(15) . . . . ?
C2 C3 C4 C5 8.4(5) . . . . ?
Sr C3 C4 C5 -53.4(3) . . . . ?
C2 C3 C4 C10 -172.1(3) . . . . ?
Sr C3 C4 C10 126.2(2) . . . . ?
C2 C3 C4 Sr 61.8(3) . . . . ?
O Sr C4 C5 11.93(18) . . . . ?
C16 Sr C4 C5 -115.1(2) . . . . ?
C3 Sr C4 C5 138.6(3) . . . . ?
C1 Sr C4 C5 87.03(18) . . . . ?
C2 Sr C4 C5 114.85(19) . . . . ?
C15 Sr C4 C5 -172.01(17) . . . . ?
C17 Sr C4 C5 -103.69(18) . . . . ?
C18 Sr C4 C5 -117.63(18) . . . . ?
C14 Sr C4 C5 178.63(17) . . . . ?
O Sr C4 C3 -126.63(15) . . . . ?
C16 Sr C4 C3 106.32(19) . . . . ?
C1 Sr C4 C3 -51.54(15) . . . . ?
C2 Sr C4 C3 -23.72(14) . . . . ?
C5 Sr C4 C3 -138.6(3) . . . . ?
C15 Sr C4 C3 49.4(2) . . . . ?
C17 Sr C4 C3 117.75(16) . . . . ?
C18 Sr C4 C3 103.81(16) . . . . ?
C14 Sr C4 C3 40.06(18) . . . . ?
O Sr C4 C10 126.9(2) . . . . ?
C16 Sr C4 C10 -0.1(3) . . . . ?
C3 Sr C4 C10 -106.4(3) . . . . ?
C1 Sr C4 C10 -158.0(2) . . . . ?
C2 Sr C4 C10 -130.2(2) . . . . ?
C5 Sr C4 C10 115.0(3) . . . . ?
C15 Sr C4 C10 -57.0(3) . . . . ?
C17 Sr C4 C10 11.3(2) . . . . ?
C18 Sr C4 C10 -2.6(2) . . . . ?
C14 Sr C4 C10 -66.4(2) . . . . ?
C3 C4 C5 Sr 52.4(3) . . . . ?
C10 C4 C5 Sr -127.2(2) . . . . ?
O Sr C5 C4 -168.38(18) . . . . ?
C16 Sr C5 C4 111.7(2) . . . . ?
C3 Sr C5 C4 -23.76(15) . . . . ?
C1 Sr C5 C4 -81.75(18) . . . . ?
C2 Sr C5 C4 -51.84(16) . . . . ?
C15 Sr C5 C4 43.0(8) . . . . ?
C17 Sr C5 C4 93.35(18) . . . . ?
C18 Sr C5 C4 67.80(18) . . . . ?
C14 Sr C5 C4 -2.3(3) . . . . ?
C1 C2 C6 C9 94.5(3) . . . . ?
C3 C2 C6 C9 -85.1(3) . . . . ?
Sr C2 C6 C9 -173.54(18) . . . . ?
C1 C2 C6 C8 -24.9(3) . . . . ?
C3 C2 C6 C8 155.6(2) . . . . ?
Sr C2 C6 C8 67.1(3) . . . . ?
C1 C2 C6 C7 -145.1(3) . . . . ?
C3 C2 C6 C7 35.4(3) . . . . ?
Sr C2 C6 C7 -53.1(3) . . . . ?
C5 C4 C10 C11 3.1(4) . . . . ?
C3 C4 C10 C11 -176.5(2) . . . . ?
Sr C4 C10 C11 -90.6(3) . . . . ?
C5 C4 C10 C13 123.8(3) . . . . ?
C3 C4 C10 C13 -55.8(3) . . . . ?
Sr C4 C10 C13 30.1(3) . . . . ?
C5 C4 C10 C12 -115.9(3) . . . . ?
C3 C4 C10 C12 64.5(3) . . . . ?
Sr C4 C10 C12 150.44(19) . . . . ?
O Sr C14 C15 -27.8(2) . . . . ?
C16 Sr C14 C15 27.41(16) . . . . ?
C3 Sr C14 C15 -172.81(17) . . . . ?
C1 Sr C14 C15 -119.76(17) . . . . ?
C2 Sr C14 C15 -144.90(17) . . . . ?
C5 Sr C14 C15 170.18(17) . . . . ?
C17 Sr C14 C15 57.59(17) . . . . ?
C4 Sr C14 C15 168.95(16) . . . . ?
C18 Sr C14 C15 87.81(18) . . . . ?
Sr C14 C15 C16 -59.5(3) . . . . ?
Sr C14 C15 C19 114.0(2) . . . . ?
O Sr C15 C14 158.25(17) . . . . ?
C16 Sr C15 C14 -132.9(2) . . . . ?
C3 Sr C15 C14 8.7(2) . . . . ?
C1 Sr C15 C14 68.67(19) . . . . ?
C2 Sr C15 C14 38.43(19) . . . . ?
C5 Sr C15 C14 -53.8(8) . . . . ?
C17 Sr C15 C14 -107.63(19) . . . . ?
C4 Sr C15 C14 -17.8(3) . . . . ?
C18 Sr C15 C14 -79.69(18) . . . . ?
O Sr C15 C16 -68.85(16) . . . . ?
C3 Sr C15 C16 141.60(15) . . . . ?
C1 Sr C15 C16 -158.44(15) . . . . ?
C2 Sr C15 C16 171.32(15) . . . . ?
C5 Sr C15 C16 79.1(8) . . . . ?
C17 Sr C15 C16 25.26(14) . . . . ?
C4 Sr C15 C16 115.07(18) . . . . ?
C18 Sr C15 C16 53.20(16) . . . . ?
C14 Sr C15 C16 132.9(2) . . . . ?
O Sr C15 C19 41.8(2) . . . . ?
C16 Sr C15 C19 110.6(3) . . . . ?
C3 Sr C15 C19 -107.75(19) . . . . ?
C1 Sr C15 C19 -47.8(2) . . . . ?
C2 Sr C15 C19 -78.0(2) . . . . ?
C5 Sr C15 C19 -170.3(7) . . . . ?
C17 Sr C15 C19 135.9(2) . . . . ?
C4 Sr C15 C19 -134.28(18) . . . . ?
C18 Sr C15 C19 163.8(2) . . . . ?
C14 Sr C15 C19 -116.5(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C19 C15 C16 C17 -176.0(3) . . . . ?
Sr C15 C16 C17 -65.8(3) . . . . ?
C14 C15 C16 Sr 63.5(3) . . . . ?
C19 C15 C16 Sr -110.2(2) . . . . ?
O Sr C16 C17 -109.22(16) . . . . ?
C3 Sr C16 C17 73.6(2) . . . . ?
C1 Sr C16 C17 167.05(15) . . . . ?
C2 Sr C16 C17 122.11(17) . . . . ?
C5 Sr C16 C17 -33.1(2) . . . . ?
C15 Sr C16 C17 135.0(2) . . . . ?
C4 Sr C16 C17 20.7(2) . . . . ?
C18 Sr C16 C17 23.88(15) . . . . ?
C14 Sr C16 C17 109.80(19) . . . . ?
O Sr C16 C15 115.82(15) . . . . ?
C3 Sr C16 C15 -61.4(2) . . . . ?
C1 Sr C16 C15 32.1(2) . . . . ?
C2 Sr C16 C15 -12.9(2) . . . . ?
C5 Sr C16 C15 -168.06(16) . . . . ?
C17 Sr C16 C15 -135.0(2) . . . . ?
C4 Sr C16 C15 -114.26(18) . . . . ?
C18 Sr C16 C15 -111.08(18) . . . . ?
C14 Sr C16 C15 -25.16(14) . . . . ?
C15 C16 C17 C18 7.7(5) . . . . ?
Sr C16 C17 C18 -57.8(3) . . . . ?
C15 C16 C17 C23 -174.1(3) . . . . ?
Sr C16 C17 C23 120.4(2) . . . . ?
C15 C16 C17 Sr 65.5(3) . . . . ?
O Sr C17 C18 -149.18(18) . . . . ?
C16 Sr C17 C18 136.0(3) . . . . ?
C3 Sr C17 C18 1.9(2) . . . . ?
C1 Sr C17 C18 94.4(4) . . . . ?
C2 Sr C17 C18 36.9(2) . . . . ?
C5 Sr C17 C18 -63.5(2) . . . . ?
C15 Sr C17 C18 110.5(2) . . . . ?
C4 Sr C17 C18 -31.5(2) . . . . ?
C14 Sr C17 C18 82.15(19) . . . . ?
O Sr C17 C16 74.80(16) . . . . ?
C3 Sr C17 C16 -134.11(16) . . . . ?
C1 Sr C17 C16 -41.6(4) . . . . ?
C2 Sr C17 C16 -99.11(19) . . . . ?
C5 Sr C17 C16 160.46(15) . . . . ?
C15 Sr C17 C16 -25.52(15) . . . . ?
C4 Sr C17 C16 -167.51(15) . . . . ?
C18 Sr C17 C16 -136.0(3) . . . . ?
C14 Sr C17 C16 -53.86(16) . . . . ?
O Sr C17 C23 -36.8(2) . . . . ?
C16 Sr C17 C23 -111.6(3) . . . . ?
C3 Sr C17 C23 114.3(2) . . . . ?
C1 Sr C17 C23 -153.2(3) . . . . ?
C2 Sr C17 C23 149.26(18) . . . . ?
C5 Sr C17 C23 48.8(2) . . . . ?
C15 Sr C17 C23 -137.2(2) . . . . ?
C4 Sr C17 C23 80.9(2) . . . . ?
C18 Sr C17 C23 112.4(3) . . . . ?
C14 Sr C17 C23 -165.5(2) . . . . ?
C16 C17 C18 Sr 55.2(3) . . . . ?
C23 C17 C18 Sr -123.0(2) . . . . ?
O Sr C18 C17 37.7(2) . . . . ?
C16 Sr C18 C17 -25.34(16) . . . . ?
C3 Sr C18 C17 -178.49(17) . . . . ?
C1 Sr C18 C17 -154.00(19) . . . . ?
C2 Sr C18 C17 -157.19(16) . . . . ?
C5 Sr C18 C17 127.64(17) . . . . ?
C15 Sr C18 C17 -55.21(17) . . . . ?
C4 Sr C18 C17 152.97(18) . . . . ?
C14 Sr C18 C17 -84.72(18) . . . . ?
C14 C15 C19 C22 142.7(3) . . . . ?
C16 C15 C19 C22 -43.2(3) . . . . ?
Sr C15 C19 C22 -124.5(2) . . . . ?
C14 C15 C19 C21 -96.5(3) . . . . ?
C16 C15 C19 C21 77.7(3) . . . . ?
Sr C15 C19 C21 -3.6(3) . . . . ?
C14 C15 C19 C20 21.6(4) . . . . ?
C16 C15 C19 C20 -164.3(3) . . . . ?
Sr C15 C19 C20 114.5(2) . . . . ?
C18 C17 C23 C24 175.2(3) . . . . ?
C16 C17 C23 C24 -3.1(4) . . . . ?
Sr C17 C23 C24 83.0(3) . . . . ?
C18 C17 C23 C25 -65.5(3) . . . . ?
C16 C17 C23 C25 116.1(3) . . . . ?
Sr C17 C23 C25 -157.79(17) . . . . ?
C18 C17 C23 C26 53.7(3) . . . . ?
C16 C17 C23 C26 -124.7(3) . . . . ?
Sr C17 C23 C26 -38.6(3) . . . . ?
C30 O C27 C28 15.2(4) . . . . ?
Sr O C27 C28 -154.16(19) . . . . ?
O C27 C28 C29 5.6(4) . . . . ?
C27 C28 C29 C30 -22.9(3) . . . . ?
C27 O C30 C29 -30.1(3) . . . . ?
Sr O C30 C29 140.55(19) . . . . ?
C28 C29 C30 O 32.6(3) . . . . ?
C16' Sr' O' C27' 85.22(17) . . . . ?
C3' Sr' O' C27' -87.67(18) . . . . ?
C1' Sr' O' C27' -133.87(18) . . . . ?
C18' Sr' O' C27' 40.83(19) . . . . ?
C2' Sr' O' C27' -120.71(17) . . . . ?
C17' Sr' O' C27' 57.69(18) . . . . ?
C15' Sr' O' C27' 112.13(17) . . . . ?
C5' Sr' O' C27' -68.04(18) . . . . ?
C4' Sr' O' C27' -66.34(18) . . . . ?
C14' Sr' O' C27' 124.08(17) . . . . ?
C16' Sr' O' C30' -122.9(2) . . . . ?
C3' Sr' O' C30' 64.2(2) . . . . ?
C1' Sr' O' C30' 18.0(2) . . . . ?
C18' Sr' O' C30' -167.2(2) . . . . ?
C2' Sr' O' C30' 31.2(2) . . . . ?
C17' Sr' O' C30' -150.4(2) . . . . ?
C15' Sr' O' C30' -96.0(2) . . . . ?
C5' Sr' O' C30' 83.9(2) . . . . ?
C4' Sr' O' C30' 85.6(2) . . . . ?
C14' Sr' O' C30' -84.0(2) . . . . ?
O' Sr' C1' C2' 154.59(17) . . . . ?
C16' Sr' C1' C2' -108.44(19) . . . . ?
C3' Sr' C1' C2' 24.78(16) . . . . ?
C18' Sr' C1' C2' -18.2(3) . . . . ?
C17' Sr' C1' C2' -64.1(3) . . . . ?
C15' Sr' C1' C2' -99.37(18) . . . . ?
C5' Sr' C1' C2' 82.45(18) . . . . ?
C4' Sr' C1' C2' 53.28(17) . . . . ?
C14' Sr' C1' C2' -76.43(18) . . . . ?
Sr' C1' C2' C3' -56.1(3) . . . . ?
Sr' C1' C2' C6' 124.0(2) . . . . ?
O' Sr' C2' C1' -29.0(2) . . . . ?
C16' Sr' C2' C1' 107.1(2) . . . . ?
C3' Sr' C2' C1' -136.4(3) . . . . ?
C18' Sr' C2' C1' 167.79(18) . . . . ?
C17' Sr' C2' C1' 153.46(17) . . . . ?
C15' Sr' C2' C1' 92.92(19) . . . . ?
C5' Sr' C2' C1' -85.56(19) . . . . ?
C4' Sr' C2' C1' -112.6(2) . . . . ?
C14' Sr' C2' C1' 105.52(19) . . . . ?
O' Sr' C2' C3' 107.43(15) . . . . ?
C16' Sr' C2' C3' -116.50(17) . . . . ?
C1' Sr' C2' C3' 136.4(3) . . . . ?
C18' Sr' C2' C3' -55.76(17) . . . . ?
C17' Sr' C2' C3' -70.09(19) . . . . ?
C15' Sr' C2' C3' -130.63(15) . . . . ?
C5' Sr' C2' C3' 50.89(16) . . . . ?
C4' Sr' C2' C3' 23.88(14) . . . . ?
C14' Sr' C2' C3' -118.03(16) . . . . ?
O' Sr' C2' C6' -142.4(2) . . . . ?
C16' Sr' C2' C6' -6.4(3) . . . . ?
C3' Sr' C2' C6' 110.1(3) . . . . ?
C1' Sr' C2' C6' -113.4(3) . . . . ?
C18' Sr' C2' C6' 54.4(2) . . . . ?
C17' Sr' C2' C6' 40.1(3) . . . . ?
C15' Sr' C2' C6' -20.5(2) . . . . ?
C5' Sr' C2' C6' 161.0(3) . . . . ?
C4' Sr' C2' C6' 134.0(3) . . . . ?
C14' Sr' C2' C6' -7.9(2) . . . . ?
C1' C2' C3' C4' -6.7(5) . . . . ?
C6' C2' C3' C4' 173.3(3) . . . . ?
Sr' C2' C3' C4' -62.9(3) . . . . ?
C1' C2' C3' Sr' 56.3(3) . . . . ?
C6' C2' C3' Sr' -123.8(2) . . . . ?
O' Sr' C3' C2' -89.57(16) . . . . ?
C16' Sr' C3' C2' 102.79(18) . . . . ?
C1' Sr' C3' C2' -24.06(15) . . . . ?
C18' Sr' C3' C2' 131.10(16) . . . . ?
C17' Sr' C3' C2' 133.37(15) . . . . ?
C15' Sr' C3' C2' 64.94(18) . . . . ?
C5' Sr' C3' C2' -114.07(19) . . . . ?
C4' Sr' C3' C2' -137.5(2) . . . . ?
C14' Sr' C3' C2' 65.20(17) . . . . ?
O' Sr' C3' C4' 47.92(18) . . . . ?
C16' Sr' C3' C4' -119.73(17) . . . . ?
C1' Sr' C3' C4' 113.42(19) . . . . ?
C18' Sr' C3' C4' -91.42(17) . . . . ?
C2' Sr' C3' C4' 137.5(2) . . . . ?
C17' Sr' C3' C4' -89.15(17) . . . . ?
C15' Sr' C3' C4' -157.58(14) . . . . ?
C5' Sr' C3' C4' 23.41(16) . . . . ?
C14' Sr' C3' C4' -157.32(16) . . . . ?
C2' C3' C4' C5' 6.0(5) . . . . ?
Sr' C3' C4' C5' -55.9(3) . . . . ?
C2' C3' C4' C10' -173.8(3) . . . . ?
Sr' C3' C4' C10' 124.4(2) . . . . ?
C2' C3' C4' Sr' 61.9(3) . . . . ?
O' Sr' C4' C5' -3.6(2) . . . . ?
C16' Sr' C4' C5' -117.7(2) . . . . ?
C3' Sr' C4' C5' 136.7(3) . . . . ?
C1' Sr' C4' C5' 84.8(2) . . . . ?
C18' Sr' C4' C5' -131.0(2) . . . . ?
C2' Sr' C4' C5' 112.7(2) . . . . ?
C17' Sr' C4' C5' -114.00(19) . . . . ?
C15' Sr' C4' C5' 179.9(2) . . . . ?
C14' Sr' C4' C5' 165.74(18) . . . . ?
O' Sr' C4' C3' -140.31(16) . . . . ?
C16' Sr' C4' C3' 105.60(19) . . . . ?
C1' Sr' C4' C3' -51.93(16) . . . . ?
C18' Sr' C4' C3' 92.35(17) . . . . ?
C2' Sr' C4' C3' -23.98(15) . . . . ?
C17' Sr' C4' C3' 109.31(16) . . . . ?
C15' Sr' C4' C3' 43.2(3) . . . . ?
C5' Sr' C4' C3' -136.7(3) . . . . ?
C14' Sr' C4' C3' 29.1(2) . . . . ?
O' Sr' C4' C10' 111.5(2) . . . . ?
C16' Sr' C4' C10' -2.6(3) . . . . ?
C3' Sr' C4' C10' -108.2(3) . . . . ?
C1' Sr' C4' C10' -160.1(2) . . . . ?
C18' Sr' C4' C10' -15.8(2) . . . . ?
C2' Sr' C4' C10' -132.2(2) . . . . ?
C17' Sr' C4' C10' 1.1(2) . . . . ?
C15' Sr' C4' C10' -65.0(3) . . . . ?
C5' Sr' C4' C10' 115.1(3) . . . . ?
C14' Sr' C4' C10' -79.1(2) . . . . ?
C3' C4' C5' Sr' 54.1(3) . . . . ?
C10' C4' C5' Sr' -126.1(2) . . . . ?
O' Sr' C5' C4' 176.3(2) . . . . ?
C16' Sr' C5' C4' 110.2(2) . . . . ?
C3' Sr' C5' C4' -24.93(17) . . . . ?
C1' Sr' C5' C4' -83.87(19) . . . . ?
C18' Sr' C5' C4' 55.1(2) . . . . ?
C2' Sr' C5' C4' -53.51(18) . . . . ?
C17' Sr' C5' C4' 83.6(2) . . . . ?
C15' Sr' C5' C4' -178(46) . . . . ?
C14' Sr' C5' C4' -26.6(3) . . . . ?
C1' C2' C6' C7' -20.0(4) . . . . ?
C3' C2' C6' C7' 160.0(3) . . . . ?
Sr' C2' C6' C7' 71.2(3) . . . . ?
C1' C2' C6' C9' -141.5(3) . . . . ?
C3' C2' C6' C9' 38.6(3) . . . . ?
Sr' C2' C6' C9' -50.3(3) . . . . ?
C1' C2' C6' C8' 99.3(3) . . . . ?
C3' C2' C6' C8' -80.6(3) . . . . ?
Sr' C2' C6' C8' -169.5(2) . . . . ?
C5' C4' C10' C12' -101.5(3) . . . . ?
C3' C4' C10' C12' 78.3(3) . . . . ?
Sr' C4' C10' C12' 164.3(2) . . . . ?
C5' C4' C10' C13' 138.1(3) . . . . ?
C3' C4' C10' C13' -42.2(3) . . . . ?
Sr' C4' C10' C13' 43.8(3) . . . . ?
C5' C4' C10' C11' 17.7(4) . . . . ?
C3' C4' C10' C11' -162.5(3) . . . . ?
Sr' C4' C10' C11' -76.5(3) . . . . ?
O' Sr' C14' C15' -26.7(2) . . . . ?
C16' Sr' C14' C15' 27.64(15) . . . . ?
C3' Sr' C14' C15' -179.55(17) . . . . ?
C1' Sr' C14' C15' -126.51(17) . . . . ?
C18' Sr' C14' C15' 88.44(18) . . . . ?
C2' Sr' C14' C15' -153.62(17) . . . . ?
C17' Sr' C14' C15' 57.74(16) . . . . ?
C5' Sr' C14' C15' -178.2(2) . . . . ?
C4' Sr' C14' C15' 166.58(15) . . . . ?
Sr' C14' C15' C16' -60.1(2) . . . . ?
Sr' C14' C15' C19' 113.4(2) . . . . ?
O' Sr' C15' C14' 158.64(17) . . . . ?
C16' Sr' C15' C14' -132.3(2) . . . . ?
C3' Sr' C15' C14' 0.6(2) . . . . ?
C1' Sr' C15' C14' 59.58(19) . . . . ?
C18' Sr' C15' C14' -79.49(18) . . . . ?
C2' Sr' C15' C14' 29.14(19) . . . . ?
C17' Sr' C15' C14' -107.33(19) . . . . ?
C5' Sr' C15' C14' 153(3) . . . . ?
C4' Sr' C15' C14' -24.9(3) . . . . ?
O' Sr' C15' C16' -69.01(15) . . . . ?
C3' Sr' C15' C16' 132.91(15) . . . . ?
C1' Sr' C15' C16' -168.08(15) . . . . ?
C18' Sr' C15' C16' 52.85(15) . . . . ?
C2' Sr' C15' C16' 161.48(14) . . . . ?
C17' Sr' C15' C16' 25.02(14) . . . . ?
C5' Sr' C15' C16' -74(3) . . . . ?
C4' Sr' C15' C16' 107.5(2) . . . . ?
C14' Sr' C15' C16' 132.3(2) . . . . ?
O' Sr' C15' C19' 41.12(18) . . . . ?
C16' Sr' C15' C19' 110.1(2) . . . . ?
C3' Sr' C15' C19' -116.96(17) . . . . ?
C1' Sr' C15' C19' -57.95(19) . . . . ?
C18' Sr' C15' C19' 162.98(19) . . . . ?
C2' Sr' C15' C19' -88.39(18) . . . . ?
C17' Sr' C15' C19' 135.1(2) . . . . ?
C5' Sr' C15' C19' 36(3) . . . . ?
C4' Sr' C15' C19' -142.40(19) . . . . ?
C14' Sr' C15' C19' -117.5(3) . . . . ?
C14' C15' C16' C17' -0.8(5) . . . . ?
C19' C15' C16' C17' -174.5(3) . . . . ?
Sr' C15' C16' C17' -65.2(3) . . . . ?
C14' C15' C16' Sr' 64.5(3) . . . . ?
C19' C15' C16' Sr' -109.27(19) . . . . ?
O' Sr' C16' C17' -109.82(15) . . . . ?
C3' Sr' C16' C17' 59.8(2) . . . . ?
C1' Sr' C16' C17' 152.92(15) . . . . ?
C18' Sr' C16' C17' 23.36(14) . . . . ?
C2' Sr' C16' C17' 108.02(17) . . . . ?
C15' Sr' C16' C17' 135.4(2) . . . . ?
C5' Sr' C16' C17' -47.9(2) . . . . ?
C4' Sr' C16' C17' 6.7(2) . . . . ?
C14' Sr' C16' C17' 110.01(18) . . . . ?
O' Sr' C16' C15' 114.76(15) . . . . ?
C3' Sr' C16' C15' -75.6(2) . . . . ?
C1' Sr' C16' C15' 17.5(2) . . . . ?
C18' Sr' C16' C15' -112.07(17) . . . . ?
C2' Sr' C16' C15' -27.4(2) . . . . ?
C17' Sr' C16' C15' -135.4(2) . . . . ?
C5' Sr' C16' C15' 176.69(17) . . . . ?
C4' Sr' C16' C15' -128.75(17) . . . . ?
C14' Sr' C16' C15' -25.41(14) . . . . ?
C15' C16' C17' C18' 10.8(5) . . . . ?
Sr' C16' C17' C18' -54.5(3) . . . . ?
C15' C16' C17' C23' -170.1(2) . . . . ?
Sr' C16' C17' C23' 124.6(2) . . . . ?
C15' C16' C17' Sr' 65.3(3) . . . . ?
O' Sr' C17' C18' -149.00(16) . . . . ?
C16' Sr' C17' C18' 137.5(2) . . . . ?
C3' Sr' C17' C18' -4.85(19) . . . . ?
C1' Sr' C17' C18' 70.6(3) . . . . ?
C2' Sr' C17' C18' 28.8(2) . . . . ?
C15' Sr' C17' C18' 112.37(18) . . . . ?
C5' Sr' C17' C18' -69.72(19) . . . . ?
C4' Sr' C17' C18' -38.47(19) . . . . ?
C14' Sr' C17' C18' 84.09(17) . . . . ?
O' Sr' C17' C16' 73.47(15) . . . . ?
C3' Sr' C17' C16' -142.38(14) . . . . ?
C1' Sr' C17' C16' -66.9(3) . . . . ?
C18' Sr' C17' C16' -137.5(2) . . . . ?
C2' Sr' C17' C16' -108.76(17) . . . . ?
C15' Sr' C17' C16' -25.16(14) . . . . ?
C5' Sr' C17' C16' 152.75(14) . . . . ?
C4' Sr' C17' C16' -176.00(14) . . . . ?
C14' Sr' C17' C16' -53.43(15) . . . . ?
O' Sr' C17' C23' -37.8(2) . . . . ?
C16' Sr' C17' C23' -111.3(3) . . . . ?
C3' Sr' C17' C23' 106.3(2) . . . . ?
C1' Sr' C17' C23' -178.2(2) . . . . ?
C18' Sr' C17' C23' 111.2(3) . . . . ?
C2' Sr' C17' C23' 139.94(19) . . . . ?
C15' Sr' C17' C23' -136.5(2) . . . . ?
C5' Sr' C17' C23' 41.5(2) . . . . ?
C4' Sr' C17' C23' 72.7(2) . . . . ?
C14' Sr' C17' C23' -164.7(2) . . . . ?
C16' C17' C18' Sr' 53.4(3) . . . . ?
C23' C17' C18' Sr' -125.8(2) . . . . ?
O' Sr' C18' C17' 37.71(19) . . . . ?
C16' Sr' C18' C17' -24.26(14) . . . . ?
C3' Sr' C18' C17' 176.00(16) . . . . ?
C1' Sr' C18' C17' -150.98(17) . . . . ?
C2' Sr' C18' C17' -160.32(15) . . . . ?
C15' Sr' C18' C17' -53.43(16) . . . . ?
C5' Sr' C18' C17' 125.10(16) . . . . ?
C4' Sr' C18' C17' 147.07(16) . . . . ?
C14' Sr' C18' C17' -82.53(17) . . . . ?
C14' C15' C19' C20' 138.8(3) . . . . ?
C16' C15' C19' C20' -47.0(3) . . . . ?
Sr' C15' C19' C20' -127.65(19) . . . . ?
C14' C15' C19' C21' -101.0(3) . . . . ?
C16' C15' C19' C21' 73.2(3) . . . . ?
Sr' C15' C19' C21' -7.4(3) . . . . ?
C14' C15' C19' C22' 18.4(3) . . . . ?
C16' C15' C19' C22' -167.3(2) . . . . ?
Sr' C15' C19' C22' 112.0(2) . . . . ?
C18' C17' C23' C26' 46.1(3) . . . . ?
C16' C17' C23' C26' -133.1(2) . . . . ?
Sr' C17' C23' C26' -44.8(3) . . . . ?
C18' C17' C23' C24' -73.1(3) . . . . ?
C16' C17' C23' C24' 107.6(3) . . . . ?
Sr' C17' C23' C24' -164.01(18) . . . . ?
C18' C17' C23' C25' 167.3(2) . . . . ?
C16' C17' C23' C25' -11.9(3) . . . . ?
Sr' C17' C23' C25' 76.4(3) . . . . ?
C30' O' C27' C28' -21.2(3) . . . . ?
Sr' O' C27' C28' 135.96(18) . . . . ?
O' C27' C28' C29' 33.8(3) . . . . ?
C27' C28' C29' C30' -33.3(3) . . . . ?
C27' O' C30' C29' -0.4(3) . . . . ?
Sr' O' C30' C29' -154.16(18) . . . . ?
C28' C29' C30' O' 21.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 982695'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ann10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H62 Ba O2'
_chemical_formula_weight         640.18

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.5411(3)
_cell_length_b                   12.0829(3)
_cell_length_c                   15.6171(5)
_cell_angle_alpha                96.320(2)
_cell_angle_beta                 97.530(3)
_cell_angle_gamma                98.661(3)
_cell_volume                     1748.97(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38970
_cell_measurement_theta_min      2.1796
_cell_measurement_theta_max      30.8061

_exptl_crystal_description       prism
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92321
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         30.88
_reflns_number_total             10431
_reflns_number_gt                9613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97

_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. 
  
 The THF molecules are each disordered over two positions 
 each with an (assumed) common oxygen position. Similarity 
 restraints were employed, but the C-O bond lengths remain significantly 
 different. It is possible that the oxygen positions are also slightly 
 disordered. 

 The hydrogens at C1, C3, C5, C14, C16 and C18 were refined freely.
 The methyl groups were refined as idealised rigid groups allowed
 to rotate but not tip.
;

_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)+(0.0209P)²+1.1288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10431
_refine_ls_number_parameters     380
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.069
_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
Ba Ba 0.760360(8) 0.650406(7) 0.728688(5) 0.01729(3) Uani 1 1 d . A .
C1 C 0.46564(18) 0.47636(15) 0.68349(13) 0.0322(4) Uani 1 1 d . . .
H1A H 0.374(2) 0.4830(18) 0.6984(15) 0.040(6) Uiso 1 1 d . . .
H1B H 0.483(2) 0.4966(18) 0.6280(15) 0.037(6) Uiso 1 1 d . . .
C2 C 0.55681(16) 0.42425(13) 0.73418(10) 0.0252(3) Uani 1 1 d . . .
C3 C 0.69491(16) 0.40124(12) 0.71805(9) 0.0209(3) Uani 1 1 d . . .
H3 H 0.7406(18) 0.3663(15) 0.7603(11) 0.019(4) Uiso 1 1 d . . .
C4 C 0.76309(16) 0.40698(11) 0.64211(9) 0.0201(3) Uani 1 1 d . . .
C5 C 0.7240(2) 0.46071(13) 0.57159(10) 0.0264(3) Uani 1 1 d . . .
H5A H 0.637(2) 0.4897(17) 0.5639(13) 0.029(5) Uiso 1 1 d . . .
H5B H 0.776(2) 0.4587(17) 0.5238(14) 0.033(5) Uiso 1 1 d . . .
C6 C 0.51470(18) 0.38888(16) 0.82153(12) 0.0332(4) Uani 1 1 d . . .
C7 C 0.5220(2) 0.26277(19) 0.82464(15) 0.0474(5) Uani 1 1 d . . .
H7A H 0.4878 0.2398 0.8776 0.071 Uiso 1 1 calc R . .
H7B H 0.6214 0.2507 0.8250 0.071 Uiso 1 1 calc R . .
H7C H 0.4615 0.2177 0.7733 0.071 Uiso 1 1 calc R . .
C8 C 0.6186(2) 0.4602(2) 0.89811(12) 0.0433(5) Uani 1 1 d . . .
H8A H 0.6094 0.5399 0.8984 0.065 Uiso 1 1 calc R . .
H8B H 0.7172 0.4509 0.8918 0.065 Uiso 1 1 calc R . .
H8C H 0.5956 0.4352 0.9530 0.065 Uiso 1 1 calc R . .
C9 C 0.3620(2) 0.4053(2) 0.83478(17) 0.0539(6) Uani 1 1 d . . .
H9A H 0.3422 0.3816 0.8906 0.081 Uiso 1 1 calc R . .
H9B H 0.2929 0.3596 0.7874 0.081 Uiso 1 1 calc R . .
H9C H 0.3537 0.4851 0.8348 0.081 Uiso 1 1 calc R . .
C10 C 0.89370(17) 0.34444(12) 0.63779(9) 0.0218(3) Uani 1 1 d . . .
C11 C 0.8401(2) 0.23136(13) 0.57862(11) 0.0311(4) Uani 1 1 d . . .
H11A H 0.9201 0.1898 0.5743 0.047 Uiso 1 1 calc R . .
H11B H 0.8011 0.2458 0.5205 0.047 Uiso 1 1 calc R . .
H11C H 0.7650 0.1864 0.6034 0.047 Uiso 1 1 calc R . .
C12 C 1.0148(2) 0.41100(15) 0.59889(14) 0.0377(4) Uani 1 1 d . . .
H12A H 1.0434 0.4866 0.6320 0.057 Uiso 1 1 calc R . .
H12B H 0.9809 0.4176 0.5379 0.057 Uiso 1 1 calc R . .
H12C H 1.0973 0.3713 0.6019 0.057 Uiso 1 1 calc R . .
C13 C 0.96096(18) 0.31747(14) 0.72613(10) 0.0280(3) Uani 1 1 d . . .
H13A H 1.0447 0.2814 0.7186 0.042 Uiso 1 1 calc R . .
H13B H 0.8904 0.2663 0.7496 0.042 Uiso 1 1 calc R . .
H13C H 0.9908 0.3875 0.7666 0.042 Uiso 1 1 calc R . .
C14 C 1.06668(16) 0.73505(13) 0.68483(10) 0.0228(3) Uani 1 1 d . . .
H14A H 1.086(2) 0.7477(16) 0.6289(13) 0.026(5) Uiso 1 1 d . . .
H14B H 1.076(2) 0.6647(17) 0.7011(13) 0.029(5) Uiso 1 1 d . . .
C15 C 1.04457(14) 0.82214(11) 0.74318(9) 0.0176(2) Uani 1 1 d . . .
C16 C 1.00994(15) 0.81520(11) 0.82910(9) 0.0169(2) Uani 1 1 d . . .
H16 H 0.9981(19) 0.8845(15) 0.8583(12) 0.020(4) Uiso 1 1 d . . .
C17 C 1.01107(14) 0.72517(11) 0.88186(9) 0.0174(2) Uani 1 1 d . . .
C18 C 1.02983(17) 0.61678(12) 0.85604(10) 0.0227(3) Uani 1 1 d . . .
H18A H 1.029(2) 0.5612(18) 0.8950(14) 0.034(5) Uiso 1 1 d . . .
H18B H 1.062(2) 0.5958(17) 0.8011(14) 0.032(5) Uiso 1 1 d . . .
C19 C 1.05070(16) 0.94152(12) 0.71407(9) 0.0217(3) Uani 1 1 d . . .
C20 C 0.90789(19) 0.98365(14) 0.71913(11) 0.0303(3) Uani 1 1 d . . .
H20A H 0.9117 1.0567 0.6970 0.045 Uiso 1 1 calc R . .
H20B H 0.8908 0.9923 0.7798 0.045 Uiso 1 1 calc R . .
H20C H 0.8299 0.9289 0.6838 0.045 Uiso 1 1 calc R . .
C21 C 1.17176(19) 1.02417(13) 0.77375(11) 0.0315(3) Uani 1 1 d . . .
H21A H 1.1747 1.0998 0.7563 0.047 Uiso 1 1 calc R . .
H21B H 1.2637 0.9991 0.7687 0.047 Uiso 1 1 calc R . .
H21C H 1.1540 1.0263 0.8343 0.047 Uiso 1 1 calc R . .
C22 C 1.0817(2) 0.94575(15) 0.62042(11) 0.0360(4) Uani 1 1 d . . .
H22A H 1.0058 0.8950 0.5800 0.054 Uiso 1 1 calc R . .
H22B H 1.1743 0.9219 0.6151 0.054 Uiso 1 1 calc R . .
H22C H 1.0849 1.0231 0.6064 0.054 Uiso 1 1 calc R . .
C23 C 0.98399(17) 0.75639(12) 0.97671(9) 0.0218(3) Uani 1 1 d . . .
C24 C 1.1080(2) 0.84771(15) 1.02482(11) 0.0364(4) Uani 1 1 d . . .
H24A H 1.0911 0.8680 1.0847 0.055 Uiso 1 1 calc R . .
H24B H 1.1132 0.9147 0.9945 0.055 Uiso 1 1 calc R . .
H24C H 1.1985 0.8185 1.0259 0.055 Uiso 1 1 calc R . .
C25 C 0.8416(2) 0.80147(15) 0.97783(11) 0.0318(3) Uani 1 1 d . . .
H25A H 0.7629 0.7448 0.9452 0.048 Uiso 1 1 calc R . .
H25B H 0.8466 0.8712 0.9509 0.048 Uiso 1 1 calc R . .
H25C H 0.8246 0.8171 1.0382 0.048 Uiso 1 1 calc R . .
C26 C 0.9756(2) 0.65634(14) 1.02944(10) 0.0303(3) Uani 1 1 d . . .
H26A H 0.9571 0.6812 1.0882 0.045 Uiso 1 1 calc R . .
H26B H 1.0667 0.6276 1.0334 0.045 Uiso 1 1 calc R . .
H26C H 0.8978 0.5963 1.0005 0.045 Uiso 1 1 calc R . .
O1 O 0.57668(13) 0.79119(12) 0.78830(9) 0.0379(3) Uani 1 1 d D . .
C27 C 0.4298(3) 0.7555(3) 0.7843(2) 0.0349(8) Uiso 0.654(8) 1 d PDU A 1
H27A H 0.4053 0.6722 0.7711 0.042 Uiso 0.654(8) 1 calc PR A 1
H27B H 0.3746 0.7897 0.7390 0.042 Uiso 0.654(8) 1 calc PR A 1
C28 C 0.3985(4) 0.7960(4) 0.8746(3) 0.0420(9) Uiso 0.654(8) 1 d PDU A 1
H28A H 0.2988 0.8107 0.8721 0.050 Uiso 0.654(8) 1 calc PR A 1
H28B H 0.4136 0.7398 0.9150 0.050 Uiso 0.654(8) 1 calc PR A 1
C29 C 0.5056(4) 0.9040(3) 0.9024(2) 0.0373(8) Uiso 0.654(8) 1 d PDU A 1
H29A H 0.5639 0.9018 0.9593 0.045 Uiso 0.654(8) 1 calc PR A 1
H29B H 0.4564 0.9705 0.9069 0.045 Uiso 0.654(8) 1 calc PR A 1
C30 C 0.6005(3) 0.9083(2) 0.8289(2) 0.0302(7) Uiso 0.654(8) 1 d PDU A 1
H30A H 0.5698 0.9585 0.7867 0.036 Uiso 0.654(8) 1 calc PR A 1
H30B H 0.7028 0.9347 0.8531 0.036 Uiso 0.654(8) 1 calc PR A 1
C27' C 0.4374(7) 0.7383(5) 0.8200(5) 0.0438(17) Uiso 0.346(8) 1 d PDU A 2
H27C H 0.3545 0.7252 0.7727 0.053 Uiso 0.346(8) 1 calc PR A 2
H27D H 0.4481 0.6659 0.8423 0.053 Uiso 0.346(8) 1 calc PR A 2
C28' C 0.4199(8) 0.8294(7) 0.8940(5) 0.0439(17) Uiso 0.346(8) 1 d PDU A 2
H28C H 0.3197 0.8433 0.8882 0.053 Uiso 0.346(8) 1 calc PR A 2
H28D H 0.4450 0.8047 0.9516 0.053 Uiso 0.346(8) 1 calc PR A 2
C29' C 0.5192(5) 0.9337(5) 0.8850(4) 0.0255(12) Uiso 0.346(8) 1 d PDU A 2
H29C H 0.5999 0.9509 0.9338 0.031 Uiso 0.346(8) 1 calc PR A 2
H29D H 0.4681 0.9991 0.8837 0.031 Uiso 0.346(8) 1 calc PR A 2
C30' C 0.5718(12) 0.9063(7) 0.7999(7) 0.068(2) Uiso 0.346(8) 1 d PDU A 2
H30C H 0.5061 0.9258 0.7514 0.081 Uiso 0.346(8) 1 calc PR A 2
H30D H 0.6685 0.9503 0.8008 0.081 Uiso 0.346(8) 1 calc PR A 2
O2 O 0.65381(13) 0.74217(10) 0.58545(7) 0.0299(2) Uani 1 1 d D . .
C31 C 0.5302(3) 0.7920(3) 0.5631(2) 0.0333(7) Uiso 0.662(5) 1 d PDU A 1
H31A H 0.5328 0.8623 0.6028 0.040 Uiso 0.662(5) 1 calc PR A 1
H31B H 0.4415 0.7391 0.5659 0.040 Uiso 0.662(5) 1 calc PR A 1
C32 C 0.5379(3) 0.8173(2) 0.46852(18) 0.0324(7) Uiso 0.662(5) 1 d PD A 1
H32A H 0.4757 0.7575 0.4259 0.039 Uiso 0.662(5) 1 calc PR A 1
H32B H 0.5084 0.8910 0.4599 0.039 Uiso 0.662(5) 1 calc PR A 1
C33 C 0.6946(3) 0.8198(2) 0.45940(19) 0.0357(7) Uiso 0.662(5) 1 d PDU A 1
H33A H 0.7076 0.8033 0.3977 0.043 Uiso 0.662(5) 1 calc PR A 1
H33B H 0.7535 0.8935 0.4850 0.043 Uiso 0.662(5) 1 calc PR A 1
C34 C 0.7299(4) 0.7262(3) 0.5110(2) 0.0265(7) Uiso 0.662(5) 1 d PDU A 1
H34A H 0.6948 0.6511 0.4765 0.032 Uiso 0.662(5) 1 calc PR A 1
H34B H 0.8344 0.7342 0.5300 0.032 Uiso 0.662(5) 1 calc PR A 1
C31' C 0.5532(7) 0.8274(6) 0.5758(4) 0.0356(14) Uiso 0.338(5) 1 d PDU A 2
H31C H 0.4526 0.7878 0.5662 0.043 Uiso 0.338(5) 1 calc PR A 2
H31D H 0.5680 0.8812 0.6301 0.043 Uiso 0.338(5) 1 calc PR A 2
C32' C 0.5793(7) 0.8890(5) 0.5025(4) 0.0461(17) Uiso 0.338(5) 1 d PD A 2
H32C H 0.6603 0.9526 0.5192 0.055 Uiso 0.338(5) 1 calc PR A 2
H32D H 0.4928 0.9179 0.4782 0.055 Uiso 0.338(5) 1 calc PR A 2
C33' C 0.6142(7) 0.8002(5) 0.4414(4) 0.0388(15) Uiso 0.338(5) 1 d PDU A 2
H33C H 0.6697 0.8323 0.3980 0.047 Uiso 0.338(5) 1 calc PR A 2
H33D H 0.5268 0.7493 0.4108 0.047 Uiso 0.338(5) 1 calc PR A 2
C34' C 0.7042(8) 0.7400(6) 0.5024(4) 0.0361(18) Uiso 0.338(5) 1 d PDU A 2
H34C H 0.6987 0.6607 0.4763 0.043 Uiso 0.338(5) 1 calc PR A 2
H34D H 0.8057 0.7772 0.5107 0.043 Uiso 0.338(5) 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
Ba O2 2.7488(11) . ?
Ba O1 2.7943(12) . ?
Ba C3 2.9627(14) . ?
Ba C16 3.0000(14) . ?
Ba C17 3.1038(13) . ?
Ba C4 3.1043(13) . ?
Ba C5 3.1134(15) . ?
Ba C2 3.1214(15) . ?
Ba C15 3.1227(13) . ?
Ba C14 3.1362(15) . ?
Ba C18 3.1438(15) . ?
Ba C1 3.1937(17) . ?
C1 C2 1.369(2) . ?
C2 C3 1.435(2) . ?
C2 C6 1.557(2) . ?
C3 C4 1.429(2) . ?
C4 C5 1.377(2) . ?
C4 C10 1.557(2) . ?
C6 C8 1.536(2) . ?
C6 C9 1.537(3) . ?
C6 C7 1.542(3) . ?
C10 C13 1.534(2) . ?
C10 C12 1.537(2) . ?
C10 C11 1.539(2) . ?
C14 C15 1.3742(19) . ?
C15 C16 1.4315(19) . ?
C15 C19 1.5545(19) . ?
C16 C17 1.4356(18) . ?
C17 C18 1.3723(19) . ?
C17 C23 1.5523(19) . ?
C19 C20 1.533(2) . ?
C19 C22 1.535(2) . ?
C19 C21 1.538(2) . ?
C23 C26 1.534(2) . ?
C23 C25 1.540(2) . ?
C23 C24 1.540(2) . ?
O1 C30' 1.392(8) . ?
O1 C27 1.394(3) . ?
O1 C30 1.457(3) . ?
O1 C27' 1.551(6) . ?
C27 C28 1.524(5) . ?
C28 C29 1.515(5) . ?
C29 C30 1.553(4) . ?
C27' C28' 1.549(9) . ?
C28' C29' 1.489(8) . ?
C29' C30' 1.503(9) . ?
O2 C31 1.424(3) . ?
O2 C34' 1.440(7) . ?
O2 C34 1.459(3) . ?
O2 C31' 1.516(6) . ?
C31 C32 1.550(4) . ?
C32 C33 1.517(4) . ?
C33 C34 1.513(4) . ?
C31' C32' 1.461(8) . ?
C32' C33' 1.462(8) . ?
C33' C34' 1.517(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ba O1 74.49(4) . . ?
O2 Ba C3 116.35(4) . . ?
O1 Ba C3 122.42(4) . . ?
O2 Ba C16 108.43(4) . . ?
O1 Ba C16 88.90(4) . . ?
C3 Ba C16 130.22(4) . . ?
O2 Ba C17 135.56(4) . . ?
O1 Ba C17 97.19(4) . . ?
C3 Ba C17 105.03(4) . . ?
C16 Ba C17 27.14(3) . . ?
O2 Ba C4 99.78(4) . . ?
O1 Ba C4 142.15(4) . . ?
C3 Ba C4 27.11(4) . . ?
C16 Ba C4 127.33(4) . . ?
C17 Ba C4 110.97(4) . . ?
O2 Ba C5 74.32(4) . . ?
O1 Ba C5 132.87(4) . . ?
C3 Ba C5 48.70(4) . . ?
C16 Ba C5 134.45(4) . . ?
C17 Ba C5 129.69(4) . . ?
C4 Ba C5 25.59(4) . . ?
O2 Ba C2 107.52(4) . . ?
O1 Ba C2 95.71(4) . . ?
C3 Ba C2 27.12(4) . . ?
C16 Ba C2 143.67(4) . . ?
C17 Ba C2 116.80(4) . . ?
C4 Ba C2 49.46(4) . . ?
C5 Ba C2 61.91(4) . . ?
O2 Ba C15 88.59(4) . . ?
O1 Ba C15 101.19(4) . . ?
C3 Ba C15 133.45(4) . . ?
C16 Ba C15 26.95(4) . . ?
C17 Ba C15 49.49(4) . . ?
C4 Ba C15 116.23(4) . . ?
C5 Ba C15 112.42(4) . . ?
C2 Ba C15 159.32(4) . . ?
O2 Ba C14 86.91(4) . . ?
O1 Ba C14 124.70(4) . . ?
C3 Ba C14 112.60(4) . . ?
C16 Ba C14 48.25(4) . . ?
C17 Ba C14 61.75(4) . . ?
C4 Ba C14 91.56(4) . . ?
C5 Ba C14 87.67(4) . . ?
C2 Ba C14 139.56(4) . . ?
C15 Ba C14 25.37(4) . . ?
O2 Ba C18 148.00(4) . . ?
O1 Ba C18 119.30(4) . . ?
C3 Ba C18 82.07(4) . . ?
C16 Ba C18 48.15(4) . . ?
C17 Ba C18 25.37(3) . . ?
C4 Ba C18 85.62(4) . . ?
C5 Ba C18 105.80(4) . . ?
C2 Ba C18 99.94(4) . . ?
C15 Ba C18 61.30(4) . . ?
C14 Ba C18 61.31(4) . . ?
O2 Ba C1 84.09(4) . . ?
O1 Ba C1 81.05(4) . . ?
C3 Ba C1 47.92(4) . . ?
C16 Ba C1 161.33(5) . . ?
C17 Ba C1 138.70(4) . . ?
C4 Ba C1 61.10(4) . . ?
C5 Ba C1 61.37(5) . . ?
C2 Ba C1 25.00(4) . . ?
C15 Ba C1 171.50(4) . . ?
C14 Ba C1 149.03(4) . . ?
C18 Ba C1 124.85(4) . . ?
C2 C1 Ba 74.54(9) . . ?
C1 C2 C3 127.00(16) . . ?
C1 C2 C6 119.05(15) . . ?
C3 C2 C6 113.89(14) . . ?
C1 C2 Ba 80.46(10) . . ?
C3 C2 Ba 70.27(8) . . ?
C6 C2 Ba 121.51(10) . . ?
C4 C3 C2 130.89(14) . . ?
C4 C3 Ba 81.97(8) . . ?
C2 C3 Ba 82.61(9) . . ?
C5 C4 C3 126.79(14) . . ?
C5 C4 C10 116.46(13) . . ?
C3 C4 C10 116.74(12) . . ?
C5 C4 Ba 77.57(8) . . ?
C3 C4 Ba 70.92(8) . . ?
C10 C4 Ba 128.20(9) . . ?
C4 C5 Ba 76.84(8) . . ?
C8 C6 C9 107.53(16) . . ?
C8 C6 C7 109.44(17) . . ?
C9 C6 C7 106.91(16) . . ?
C8 C6 C2 109.37(13) . . ?
C9 C6 C2 113.45(17) . . ?
C7 C6 C2 110.05(15) . . ?
C13 C10 C12 106.80(14) . . ?
C13 C10 C11 107.40(12) . . ?
C12 C10 C11 108.20(14) . . ?
C13 C10 C4 114.24(12) . . ?
C12 C10 C4 112.58(12) . . ?
C11 C10 C4 107.37(13) . . ?
C15 C14 Ba 76.77(8) . . ?
C14 C15 C16 126.98(13) . . ?
C14 C15 C19 118.41(13) . . ?
C16 C15 C19 114.56(11) . . ?
C14 C15 Ba 77.87(8) . . ?
C16 C15 Ba 71.74(7) . . ?
C19 C15 Ba 123.36(9) . . ?
C15 C16 C17 130.75(12) . . ?
C15 C16 Ba 81.31(8) . . ?
C17 C16 Ba 80.46(8) . . ?
C18 C17 C16 126.70(13) . . ?
C18 C17 C23 118.51(12) . . ?
C16 C17 C23 114.77(11) . . ?
C18 C17 Ba 78.94(8) . . ?
C16 C17 Ba 72.40(7) . . ?
C23 C17 Ba 121.75(9) . . ?
C17 C18 Ba 75.69(8) . . ?
C20 C19 C22 107.00(14) . . ?
C20 C19 C21 109.37(13) . . ?
C22 C19 C21 106.81(13) . . ?
C20 C19 C15 110.67(12) . . ?
C22 C19 C15 113.59(12) . . ?
C21 C19 C15 109.25(12) . . ?
C26 C23 C25 106.66(13) . . ?
C26 C23 C24 107.25(13) . . ?
C25 C23 C24 109.21(14) . . ?
C26 C23 C17 113.46(12) . . ?
C25 C23 C17 110.98(12) . . ?
C24 C23 C17 109.14(13) . . ?
C30' O1 C27 96.1(4) . . ?
C30' O1 C30 19.8(5) . . ?
C27 O1 C30 104.20(18) . . ?
C30' O1 C27' 103.2(4) . . ?
C27 O1 C27' 23.4(3) . . ?
C30 O1 C27' 103.4(3) . . ?
C30' O1 Ba 137.5(4) . . ?
C27 O1 Ba 122.99(14) . . ?
C30 O1 Ba 132.81(14) . . ?
C27' O1 Ba 119.3(2) . . ?
O1 C27 C28 104.4(2) . . ?
C29 C28 C27 103.3(3) . . ?
C28 C29 C30 104.1(3) . . ?
O1 C30 C29 103.0(2) . . ?
C28' C27' O1 102.7(4) . . ?
C29' C28' C27' 106.5(5) . . ?
C28' C29' C30' 104.2(5) . . ?
O1 C30' C29' 107.8(6) . . ?
C31 O2 C34' 97.6(3) . . ?
C31 O2 C34 110.9(2) . . ?
C34' O2 C34 13.4(3) . . ?
C31 O2 C31' 17.7(3) . . ?
C34' O2 C31' 100.0(4) . . ?
C34 O2 C31' 113.0(3) . . ?
C31 O2 Ba 134.34(14) . . ?
C34' O2 Ba 127.7(3) . . ?
C34 O2 Ba 114.30(15) . . ?
C31' O2 Ba 131.2(2) . . ?
O2 C31 C32 104.3(2) . . ?
C33 C32 C31 103.8(2) . . ?
C34 C33 C32 100.9(2) . . ?
O2 C34 C33 102.9(2) . . ?
C32' C31' O2 110.4(4) . . ?
C31' C32' C33' 100.9(5) . . ?
C32' C33' C34' 101.3(5) . . ?
O2 C34' C33' 110.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ba C1 C2 159.66(11) . . . . ?
O1 Ba C1 C2 -125.16(11) . . . . ?
C3 Ba C1 C2 25.68(9) . . . . ?
C16 Ba C1 C2 -66.94(18) . . . . ?
C17 Ba C1 C2 -34.42(14) . . . . ?
C4 Ba C1 C2 55.06(10) . . . . ?
C5 Ba C1 C2 84.32(11) . . . . ?
C15 Ba C1 C2 128.9(3) . . . . ?
C14 Ba C1 C2 85.79(14) . . . . ?
C18 Ba C1 C2 -5.55(13) . . . . ?
Ba C1 C2 C3 -56.26(14) . . . . ?
Ba C1 C2 C6 120.86(13) . . . . ?
O2 Ba C2 C1 -21.25(11) . . . . ?
O1 Ba C2 C1 54.26(11) . . . . ?
C3 Ba C2 C1 -135.12(15) . . . . ?
C16 Ba C2 C1 150.19(10) . . . . ?
C17 Ba C2 C1 155.29(10) . . . . ?
C4 Ba C2 C1 -109.21(12) . . . . ?
C5 Ba C2 C1 -81.93(11) . . . . ?
C15 Ba C2 C1 -160.97(11) . . . . ?
C14 Ba C2 C1 -127.70(11) . . . . ?
C18 Ba C2 C1 175.38(11) . . . . ?
O2 Ba C2 C3 113.87(9) . . . . ?
O1 Ba C2 C3 -170.62(9) . . . . ?
C16 Ba C2 C3 -74.68(11) . . . . ?
C17 Ba C2 C3 -69.58(9) . . . . ?
C4 Ba C2 C3 25.91(8) . . . . ?
C5 Ba C2 C3 53.19(9) . . . . ?
C15 Ba C2 C3 -25.85(16) . . . . ?
C14 Ba C2 C3 7.42(12) . . . . ?
C18 Ba C2 C3 -49.50(9) . . . . ?
C1 Ba C2 C3 135.12(15) . . . . ?
O2 Ba C2 C6 -139.58(12) . . . . ?
O1 Ba C2 C6 -64.07(12) . . . . ?
C3 Ba C2 C6 106.55(16) . . . . ?
C16 Ba C2 C6 31.86(16) . . . . ?
C17 Ba C2 C6 36.97(13) . . . . ?
C4 Ba C2 C6 132.46(14) . . . . ?
C5 Ba C2 C6 159.74(14) . . . . ?
C15 Ba C2 C6 80.70(17) . . . . ?
C14 Ba C2 C6 113.97(12) . . . . ?
C18 Ba C2 C6 57.05(13) . . . . ?
C1 Ba C2 C6 -118.33(18) . . . . ?
C1 C2 C3 C4 -12.0(3) . . . . ?
C6 C2 C3 C4 170.73(15) . . . . ?
Ba C2 C3 C4 -72.63(15) . . . . ?
C1 C2 C3 Ba 60.60(16) . . . . ?
C6 C2 C3 Ba -116.64(12) . . . . ?
O2 Ba C3 C4 56.53(9) . . . . ?
O1 Ba C3 C4 144.30(8) . . . . ?
C16 Ba C3 C4 -95.22(9) . . . . ?
C17 Ba C3 C4 -106.79(8) . . . . ?
C5 Ba C3 C4 23.32(8) . . . . ?
C2 Ba C3 C4 133.23(13) . . . . ?
C15 Ba C3 C4 -59.02(10) . . . . ?
C14 Ba C3 C4 -41.57(9) . . . . ?
C18 Ba C3 C4 -95.91(9) . . . . ?
C1 Ba C3 C4 109.54(10) . . . . ?
O2 Ba C3 C2 -76.69(9) . . . . ?
O1 Ba C3 C2 11.08(10) . . . . ?
C16 Ba C3 C2 131.56(8) . . . . ?
C17 Ba C3 C2 119.98(9) . . . . ?
C4 Ba C3 C2 -133.23(13) . . . . ?
C5 Ba C3 C2 -109.91(10) . . . . ?
C15 Ba C3 C2 167.75(8) . . . . ?
C14 Ba C3 C2 -174.79(8) . . . . ?
C18 Ba C3 C2 130.87(9) . . . . ?
C1 Ba C3 C2 -23.69(9) . . . . ?
C2 C3 C4 C5 15.8(3) . . . . ?
Ba C3 C4 C5 -57.11(15) . . . . ?
C2 C3 C4 C10 -163.15(15) . . . . ?
Ba C3 C4 C10 123.94(11) . . . . ?
C2 C3 C4 Ba 72.91(15) . . . . ?
O2 Ba C4 C5 5.82(10) . . . . ?
O1 Ba C4 C5 83.09(12) . . . . ?
C3 Ba C4 C5 136.48(14) . . . . ?
C16 Ba C4 C5 -116.52(10) . . . . ?
C17 Ba C4 C5 -141.53(10) . . . . ?
C2 Ba C4 C5 110.57(11) . . . . ?
C15 Ba C4 C5 -87.45(10) . . . . ?
C14 Ba C4 C5 -81.31(10) . . . . ?
C18 Ba C4 C5 -142.38(10) . . . . ?
C1 Ba C4 C5 83.44(11) . . . . ?
O2 Ba C4 C3 -130.66(8) . . . . ?
O1 Ba C4 C3 -53.39(11) . . . . ?
C16 Ba C4 C3 107.00(9) . . . . ?
C17 Ba C4 C3 81.99(9) . . . . ?
C5 Ba C4 C3 -136.48(14) . . . . ?
C2 Ba C4 C3 -25.92(8) . . . . ?
C15 Ba C4 C3 136.07(8) . . . . ?
C14 Ba C4 C3 142.21(9) . . . . ?
C18 Ba C4 C3 81.14(9) . . . . ?
C1 Ba C4 C3 -53.04(9) . . . . ?
O2 Ba C4 C10 119.86(11) . . . . ?
O1 Ba C4 C10 -162.88(10) . . . . ?
C3 Ba C4 C10 -109.48(15) . . . . ?
C16 Ba C4 C10 -2.48(13) . . . . ?
C17 Ba C4 C10 -27.49(12) . . . . ?
C5 Ba C4 C10 114.03(16) . . . . ?
C2 Ba C4 C10 -135.40(13) . . . . ?
C15 Ba C4 C10 26.59(12) . . . . ?
C14 Ba C4 C10 32.73(12) . . . . ?
C18 Ba C4 C10 -28.34(11) . . . . ?
C1 Ba C4 C10 -162.52(13) . . . . ?
C3 C4 C5 Ba 54.35(14) . . . . ?
C10 C4 C5 Ba -126.70(12) . . . . ?
O2 Ba C5 C4 -174.04(11) . . . . ?
O1 Ba C5 C4 -123.79(10) . . . . ?
C3 Ba C5 C4 -24.69(9) . . . . ?
C16 Ba C5 C4 85.32(11) . . . . ?
C17 Ba C5 C4 49.01(12) . . . . ?
C2 Ba C5 C4 -53.76(10) . . . . ?
C15 Ba C5 C4 104.21(10) . . . . ?
C14 Ba C5 C4 98.52(10) . . . . ?
C18 Ba C5 C4 39.24(11) . . . . ?
C1 Ba C5 C4 -82.24(10) . . . . ?
C1 C2 C6 C8 -113.00(18) . . . . ?
C3 C2 C6 C8 64.48(19) . . . . ?
Ba C2 C6 C8 -16.2(2) . . . . ?
C1 C2 C6 C9 7.0(2) . . . . ?
C3 C2 C6 C9 -175.49(16) . . . . ?
Ba C2 C6 C9 103.81(16) . . . . ?
C1 C2 C6 C7 126.75(17) . . . . ?
C3 C2 C6 C7 -55.77(18) . . . . ?
Ba C2 C6 C7 -136.47(13) . . . . ?
C5 C4 C10 C13 162.42(14) . . . . ?
C3 C4 C10 C13 -18.52(18) . . . . ?
Ba C4 C10 C13 67.49(16) . . . . ?
C5 C4 C10 C12 40.37(19) . . . . ?
C3 C4 C10 C12 -140.57(15) . . . . ?
Ba C4 C10 C12 -54.55(17) . . . . ?
C5 C4 C10 C11 -78.60(16) . . . . ?
C3 C4 C10 C11 100.46(15) . . . . ?
Ba C4 C10 C11 -173.52(10) . . . . ?
O2 Ba C14 C15 93.23(9) . . . . ?
O1 Ba C14 C15 24.52(11) . . . . ?
C3 Ba C14 C15 -149.45(8) . . . . ?
C16 Ba C14 C15 -24.98(8) . . . . ?
C17 Ba C14 C15 -53.99(8) . . . . ?
C4 Ba C14 C15 -167.06(9) . . . . ?
C5 Ba C14 C15 167.65(9) . . . . ?
C2 Ba C14 C15 -153.11(8) . . . . ?
C18 Ba C14 C15 -82.91(9) . . . . ?
C1 Ba C14 C15 166.36(9) . . . . ?
Ba C14 C15 C16 55.73(14) . . . . ?
Ba C14 C15 C19 -121.54(12) . . . . ?
O2 Ba C15 C14 -85.76(9) . . . . ?
O1 Ba C15 C14 -159.65(9) . . . . ?
C3 Ba C15 C14 40.27(11) . . . . ?
C16 Ba C15 C14 135.96(13) . . . . ?
C17 Ba C15 C14 110.42(10) . . . . ?
C4 Ba C15 C14 14.45(10) . . . . ?
C5 Ba C15 C14 -13.37(10) . . . . ?
C2 Ba C15 C14 56.17(15) . . . . ?
C18 Ba C15 C14 82.94(9) . . . . ?
C1 Ba C15 C14 -55.1(3) . . . . ?
O2 Ba C15 C16 138.28(8) . . . . ?
O1 Ba C15 C16 64.39(8) . . . . ?
C3 Ba C15 C16 -95.69(9) . . . . ?
C17 Ba C15 C16 -25.55(7) . . . . ?
C4 Ba C15 C16 -121.51(8) . . . . ?
C5 Ba C15 C16 -149.33(8) . . . . ?
C2 Ba C15 C16 -79.80(13) . . . . ?
C14 Ba C15 C16 -135.96(13) . . . . ?
C18 Ba C15 C16 -53.03(8) . . . . ?
C1 Ba C15 C16 168.9(3) . . . . ?
O2 Ba C15 C19 30.41(10) . . . . ?
O1 Ba C15 C19 -43.48(11) . . . . ?
C3 Ba C15 C19 156.45(9) . . . . ?
C16 Ba C15 C19 -107.87(13) . . . . ?
C17 Ba C15 C19 -133.41(12) . . . . ?
C4 Ba C15 C19 130.62(10) . . . . ?
C5 Ba C15 C19 102.80(10) . . . . ?
C2 Ba C15 C19 172.34(11) . . . . ?
C14 Ba C15 C19 116.17(14) . . . . ?
C18 Ba C15 C19 -160.89(11) . . . . ?
C1 Ba C15 C19 61.0(3) . . . . ?
C14 C15 C16 C17 11.0(2) . . . . ?
C19 C15 C16 C17 -171.60(14) . . . . ?
Ba C15 C16 C17 69.34(14) . . . . ?
C14 C15 C16 Ba -58.29(14) . . . . ?
C19 C15 C16 Ba 119.07(11) . . . . ?
O2 Ba C16 C15 -44.53(8) . . . . ?
O1 Ba C16 C15 -117.77(8) . . . . ?
C3 Ba C16 C15 108.92(8) . . . . ?
C17 Ba C16 C15 134.05(12) . . . . ?
C4 Ba C16 C15 74.11(9) . . . . ?
C5 Ba C16 C15 41.34(10) . . . . ?
C2 Ba C16 C15 144.07(8) . . . . ?
C14 Ba C16 C15 23.53(7) . . . . ?
C18 Ba C16 C15 109.83(9) . . . . ?
C1 Ba C16 C15 -174.90(12) . . . . ?
O2 Ba C16 C17 -178.58(7) . . . . ?
O1 Ba C16 C17 108.18(8) . . . . ?
C3 Ba C16 C17 -25.13(10) . . . . ?
C4 Ba C16 C17 -59.94(9) . . . . ?
C5 Ba C16 C17 -92.71(9) . . . . ?
C2 Ba C16 C17 10.02(11) . . . . ?
C15 Ba C16 C17 -134.05(12) . . . . ?
C14 Ba C16 C17 -110.52(9) . . . . ?
C18 Ba C16 C17 -24.22(7) . . . . ?
C1 Ba C16 C17 51.05(16) . . . . ?
C15 C16 C17 C18 -8.9(2) . . . . ?
Ba C16 C17 C18 60.82(14) . . . . ?
C15 C16 C17 C23 172.81(14) . . . . ?
Ba C16 C17 C23 -117.49(11) . . . . ?
C15 C16 C17 Ba -69.70(14) . . . . ?
O2 Ba C17 C18 -132.57(9) . . . . ?
O1 Ba C17 C18 152.28(9) . . . . ?
C3 Ba C17 C18 25.88(10) . . . . ?
C16 Ba C17 C18 -134.50(13) . . . . ?
C4 Ba C17 C18 -1.98(10) . . . . ?
C5 Ba C17 C18 -22.41(11) . . . . ?
C2 Ba C17 C18 52.13(10) . . . . ?
C15 Ba C17 C18 -109.13(10) . . . . ?
C14 Ba C17 C18 -82.02(9) . . . . ?
C1 Ba C17 C18 67.66(11) . . . . ?
O2 Ba C17 C16 1.93(10) . . . . ?
O1 Ba C17 C16 -73.22(8) . . . . ?
C3 Ba C17 C16 160.38(8) . . . . ?
C4 Ba C17 C16 132.52(8) . . . . ?
C5 Ba C17 C16 112.09(8) . . . . ?
C2 Ba C17 C16 -173.37(8) . . . . ?
C15 Ba C17 C16 25.37(7) . . . . ?
C14 Ba C17 C16 52.48(8) . . . . ?
C18 Ba C17 C16 134.50(13) . . . . ?
C1 Ba C17 C16 -157.84(8) . . . . ?
O2 Ba C17 C23 110.62(10) . . . . ?
O1 Ba C17 C23 35.47(10) . . . . ?
C3 Ba C17 C23 -90.93(10) . . . . ?
C16 Ba C17 C23 108.69(13) . . . . ?
C4 Ba C17 C23 -118.78(10) . . . . ?
C5 Ba C17 C23 -139.22(9) . . . . ?
C2 Ba C17 C23 -64.67(11) . . . . ?
C15 Ba C17 C23 134.06(11) . . . . ?
C14 Ba C17 C23 161.17(11) . . . . ?
C18 Ba C17 C23 -116.81(14) . . . . ?
C1 Ba C17 C23 -49.15(12) . . . . ?
C16 C17 C18 Ba -57.99(14) . . . . ?
C23 C17 C18 Ba 120.27(12) . . . . ?
O2 Ba C18 C17 76.68(11) . . . . ?
O1 Ba C18 C17 -31.95(10) . . . . ?
C3 Ba C18 C17 -154.81(9) . . . . ?
C16 Ba C18 C17 25.90(8) . . . . ?
C4 Ba C18 C17 178.15(9) . . . . ?
C5 Ba C18 C17 162.25(9) . . . . ?
C2 Ba C18 C17 -134.32(9) . . . . ?
C15 Ba C18 C17 54.97(9) . . . . ?
C14 Ba C18 C17 83.96(9) . . . . ?
C1 Ba C18 C17 -131.94(9) . . . . ?
C14 C15 C19 C20 120.42(15) . . . . ?
C16 C15 C19 C20 -57.18(16) . . . . ?
Ba C15 C19 C20 26.41(15) . . . . ?
C14 C15 C19 C22 0.0(2) . . . . ?
C16 C15 C19 C22 -177.56(14) . . . . ?
Ba C15 C19 C22 -93.97(14) . . . . ?
C14 C15 C19 C21 -119.09(15) . . . . ?
C16 C15 C19 C21 63.30(16) . . . . ?
Ba C15 C19 C21 146.90(11) . . . . ?
C18 C17 C23 C26 -2.41(19) . . . . ?
C16 C17 C23 C26 176.06(13) . . . . ?
Ba C17 C23 C26 92.15(13) . . . . ?
C18 C17 C23 C25 -122.48(15) . . . . ?
C16 C17 C23 C25 55.99(16) . . . . ?
Ba C17 C23 C25 -27.92(15) . . . . ?
C18 C17 C23 C24 117.12(16) . . . . ?
C16 C17 C23 C24 -64.42(17) . . . . ?
Ba C17 C23 C24 -148.32(11) . . . . ?
O2 Ba O1 C30' -66.7(8) . . . . ?
C3 Ba O1 C30' -178.4(8) . . . . ?
C16 Ba O1 C30' 42.7(8) . . . . ?
C17 Ba O1 C30' 68.6(8) . . . . ?
C4 Ba O1 C30' -152.7(8) . . . . ?
C5 Ba O1 C30' -116.9(8) . . . . ?
C2 Ba O1 C30' -173.4(8) . . . . ?
C15 Ba O1 C30' 18.6(8) . . . . ?
C14 Ba O1 C30' 8.2(8) . . . . ?
C18 Ba O1 C30' 81.8(8) . . . . ?
C1 Ba O1 C30' -153.1(8) . . . . ?
O2 Ba O1 C27 86.7(2) . . . . ?
C3 Ba O1 C27 -25.0(2) . . . . ?
C16 Ba O1 C27 -163.8(2) . . . . ?
C17 Ba O1 C27 -137.9(2) . . . . ?
C4 Ba O1 C27 0.7(2) . . . . ?
C5 Ba O1 C27 36.5(2) . . . . ?
C2 Ba O1 C27 -19.9(2) . . . . ?
C15 Ba O1 C27 172.0(2) . . . . ?
C14 Ba O1 C27 161.6(2) . . . . ?
C18 Ba O1 C27 -124.7(2) . . . . ?
C1 Ba O1 C27 0.4(2) . . . . ?
O2 Ba O1 C30 -94.2(2) . . . . ?
C3 Ba O1 C30 154.1(2) . . . . ?
C16 Ba O1 C30 15.3(2) . . . . ?
C17 Ba O1 C30 41.2(2) . . . . ?
C4 Ba O1 C30 179.8(2) . . . . ?
C5 Ba O1 C30 -144.4(2) . . . . ?
C2 Ba O1 C30 159.2(2) . . . . ?
C15 Ba O1 C30 -8.8(2) . . . . ?
C14 Ba O1 C30 -19.3(2) . . . . ?
C18 Ba O1 C30 54.4(2) . . . . ?
C1 Ba O1 C30 179.5(2) . . . . ?
O2 Ba O1 C27' 113.7(4) . . . . ?
C3 Ba O1 C27' 2.1(4) . . . . ?
C16 Ba O1 C27' -136.8(4) . . . . ?
C17 Ba O1 C27' -110.9(4) . . . . ?
C4 Ba O1 C27' 27.7(4) . . . . ?
C5 Ba O1 C27' 63.5(4) . . . . ?
C2 Ba O1 C27' 7.1(4) . . . . ?
C15 Ba O1 C27' -160.9(4) . . . . ?
C14 Ba O1 C27' -171.3(4) . . . . ?
C18 Ba O1 C27' -97.7(4) . . . . ?
C1 Ba O1 C27' 27.4(4) . . . . ?
C30' O1 C27 C28 -65.0(5) . . . . ?
C30 O1 C27 C28 -46.7(3) . . . . ?
C27' O1 C27 C28 44.4(7) . . . . ?
Ba O1 C27 C28 132.7(2) . . . . ?
O1 C27 C28 C29 32.2(3) . . . . ?
C27 C28 C29 C30 -6.2(3) . . . . ?
C30' O1 C30 C29 109.3(13) . . . . ?
C27 O1 C30 C29 41.7(3) . . . . ?
C27' O1 C30 C29 17.6(4) . . . . ?
Ba O1 C30 C29 -137.53(18) . . . . ?
C28 C29 C30 O1 -20.2(3) . . . . ?
C30' O1 C27' C28' -33.3(6) . . . . ?
C27 O1 C27' C28' -107.7(9) . . . . ?
C30 O1 C27' C28' -12.9(5) . . . . ?
Ba O1 C27' C28' 146.4(4) . . . . ?
O1 C27' C28' C29' 14.0(6) . . . . ?
C27' C28' C29' C30' 8.7(8) . . . . ?
C27 O1 C30' C29' 63.4(7) . . . . ?
C30 O1 C30' C29' -52.2(10) . . . . ?
C27' O1 C30' C29' 40.8(8) . . . . ?
Ba O1 C30' C29' -138.8(4) . . . . ?
C28' C29' C30' O1 -31.9(8) . . . . ?
O1 Ba O2 C31 -21.6(2) . . . . ?
C3 Ba O2 C31 97.3(2) . . . . ?
C16 Ba O2 C31 -105.0(2) . . . . ?
C17 Ba O2 C31 -106.0(2) . . . . ?
C4 Ba O2 C31 120.0(2) . . . . ?
C5 Ba O2 C31 122.6(2) . . . . ?
C2 Ba O2 C31 69.6(2) . . . . ?
C15 Ba O2 C31 -123.6(2) . . . . ?
C14 Ba O2 C31 -148.9(2) . . . . ?
C18 Ba O2 C31 -142.5(2) . . . . ?
C1 Ba O2 C31 60.8(2) . . . . ?
O1 Ba O2 C34' 167.2(4) . . . . ?
C3 Ba O2 C34' -73.8(4) . . . . ?
C16 Ba O2 C34' 83.8(4) . . . . ?
C17 Ba O2 C34' 82.8(4) . . . . ?
C4 Ba O2 C34' -51.1(4) . . . . ?
C5 Ba O2 C34' -48.5(4) . . . . ?
C2 Ba O2 C34' -101.6(4) . . . . ?
C15 Ba O2 C34' 65.2(4) . . . . ?
C14 Ba O2 C34' 39.9(4) . . . . ?
C18 Ba O2 C34' 46.3(4) . . . . ?
C1 Ba O2 C34' -110.4(4) . . . . ?
O1 Ba O2 C34 166.75(16) . . . . ?
C3 Ba O2 C34 -74.34(16) . . . . ?
C16 Ba O2 C34 83.27(15) . . . . ?
C17 Ba O2 C34 82.34(16) . . . . ?
C4 Ba O2 C34 -51.65(16) . . . . ?
C5 Ba O2 C34 -49.04(15) . . . . ?
C2 Ba O2 C34 -102.06(15) . . . . ?
C15 Ba O2 C34 64.73(15) . . . . ?
C14 Ba O2 C34 39.40(15) . . . . ?
C18 Ba O2 C34 45.79(17) . . . . ?
C1 Ba O2 C34 -110.93(16) . . . . ?
O1 Ba O2 C31' 2.2(4) . . . . ?
C3 Ba O2 C31' 121.1(4) . . . . ?
C16 Ba O2 C31' -81.3(4) . . . . ?
C17 Ba O2 C31' -82.2(4) . . . . ?
C4 Ba O2 C31' 143.8(4) . . . . ?
C5 Ba O2 C31' 146.4(4) . . . . ?
C2 Ba O2 C31' 93.4(4) . . . . ?
C15 Ba O2 C31' -99.8(4) . . . . ?
C14 Ba O2 C31' -125.1(4) . . . . ?
C18 Ba O2 C31' -118.8(4) . . . . ?
C1 Ba O2 C31' 84.5(4) . . . . ?
C34' O2 C31 C32 -3.6(4) . . . . ?
C34 O2 C31 C32 -4.7(3) . . . . ?
C31' O2 C31 C32 95.5(10) . . . . ?
Ba O2 C31 C32 -176.59(13) . . . . ?
O2 C31 C32 C33 -21.0(3) . . . . ?
C31 C32 C33 C34 37.4(3) . . . . ?
C31 O2 C34 C33 28.7(3) . . . . ?
C34' O2 C34 C33 24.0(15) . . . . ?
C31' O2 C34 C33 9.7(4) . . . . ?
Ba O2 C34 C33 -157.70(17) . . . . ?
C32 C33 C34 O2 -40.0(3) . . . . ?
C31 O2 C31' C32' -98.5(11) . . . . ?
C34' O2 C31' C32' -14.9(6) . . . . ?
C34 O2 C31' C32' -11.5(6) . . . . ?
Ba O2 C31' C32' 153.2(4) . . . . ?
O2 C31' C32' C33' 35.7(7) . . . . ?
C31' C32' C33' C34' -39.6(6) . . . . ?
C31 O2 C34' C33' 6.1(6) . . . . ?
C34 O2 C34' C33' -178(2) . . . . ?
C31' O2 C34' C33' -11.7(6) . . . . ?
Ba O2 C34' C33' 179.7(3) . . . . ?
C32' C33' C34' O2 33.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.065

#=============================================================================
#  end of cif data for "ann10" (compound 3)
#=============================================================================

#=============================================================================
#  end of combined cif data
#=============================================================================
_database_code_depnum_ccdc_archive 'CCDC 982696'
