# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Peter Junk'
_publ_contact_author_address     
;
School of Chemistry
Monash University
Melbourne
Victoria
Australia
3800
;

_publ_contact_author_email       peter.junk@sci.monash.edu.au
loop_
_publ_author_name
L.Clark
G.Deacon
C.Forsyth
P.Junk
P.Mountford
J.Townley

# Attachment '- JOSH01.CIF'

data_josh01
_database_code_depnum_ccdc_archive 'CCDC 767722'
#TrackingRef '- JOSH01.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H87 La O6'
_chemical_formula_sum            'C54 H87 La O6'
_chemical_formula_weight         971.15

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   19.616(4)
_cell_length_b                   28.198(6)
_cell_length_c                   19.521(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.23(3)
_cell_angle_gamma                90.00
_cell_volume                     10780(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19604
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4128
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KAPPA CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27592
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14832
_reflns_number_gt                11587
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'DENZO-SMN and Scalepack'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Low completion due to poor quality crystal, possible twin,
resulting in a large amount of data rejected.
Relatively large ratio of ADP max/min for carbon atoms, due to the contrast
between rigid aromatic carbons and the carbons of the freely rotating
tert-butyl groups. Restraints not applied as this would not reflect the
true nature of the atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14832
_refine_ls_number_parameters     1176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.274400(13) 0.328340(11) 0.977540(12) 0.01600(10) Uani 1 1 d . . .
La2 La 0.246590(12) 0.581410(10) 0.479120(12) 0.01457(10) Uani 1 1 d . B .
O1 O 0.33415(16) 0.27430(12) 0.91973(14) 0.0225(8) Uani 1 1 d . . .
O2 O 0.25498(18) 0.40619(14) 0.96363(17) 0.0305(9) Uani 1 1 d . . .
O3 O 0.18743(16) 0.28969(13) 1.02405(15) 0.0249(8) Uani 1 1 d . . .
O4 O 0.32641(17) 0.31494(13) 1.10163(15) 0.0249(9) Uani 1 1 d . . .
O5 O 0.40000(16) 0.36304(13) 0.98567(17) 0.0267(9) Uani 1 1 d . . .
O6 O 0.20519(18) 0.32335(13) 0.86208(16) 0.0308(10) Uani 1 1 d . . .
O7 O 0.18276(16) 0.53442(13) 0.40669(15) 0.0262(9) Uani 1 1 d . . .
O8 O 0.23349(16) 0.65759(12) 0.50900(16) 0.0230(8) Uani 1 1 d . . .
O9 O 0.30229(15) 0.54000(12) 0.56583(14) 0.0213(8) Uani 1 1 d . . .
O10 O 0.13820(16) 0.57054(13) 0.54555(16) 0.0259(9) Uani 1 1 d . . .
O11 O 0.36974(17) 0.57470(13) 0.43782(17) 0.0289(9) Uani 1 1 d . . .
O12 O 0.25745(19) 0.62432(13) 0.36104(16) 0.0315(9) Uani 1 1 d . . .
C1 C 0.3782(2) 0.26679(18) 0.8710(2) 0.0182(12) Uani 1 1 d . . .
C2 C 0.4137(2) 0.22360(18) 0.8661(2) 0.0154(11) Uani 1 1 d . . .
C3 C 0.4608(2) 0.21960(19) 0.8140(2) 0.0190(12) Uani 1 1 d . . .
H3 H 0.4847 0.1905 0.8101 0.023 Uiso 1 1 calc R . .
C4 C 0.4741(2) 0.2557(2) 0.7683(2) 0.0214(12) Uani 1 1 d . . .
C5 C 0.4371(3) 0.2975(2) 0.7742(2) 0.0259(13) Uani 1 1 d . . .
H5 H 0.4442 0.3228 0.7434 0.031 Uiso 1 1 calc R . .
C6 C 0.3900(3) 0.3028(2) 0.8240(2) 0.0289(13) Uani 1 1 d . . .
H6 H 0.3652 0.3316 0.8263 0.035 Uiso 1 1 calc R . .
C7 C 0.3992(2) 0.18248(19) 0.9142(2) 0.0188(12) Uani 1 1 d . . .
C8 C 0.4189(3) 0.1966(2) 0.9893(2) 0.0246(13) Uani 1 1 d . . .
H8A H 0.4092 0.1702 1.0198 0.037 Uiso 1 1 calc R . .
H8B H 0.3924 0.2244 1.0017 0.037 Uiso 1 1 calc R . .
H8C H 0.4678 0.2042 0.9938 0.037 Uiso 1 1 calc R . .
C9 C 0.3236(3) 0.16885(19) 0.9076(2) 0.0240(13) Uani 1 1 d . . .
H9A H 0.3114 0.1591 0.8603 0.036 Uiso 1 1 calc R . .
H9B H 0.2957 0.1962 0.9194 0.036 Uiso 1 1 calc R . .
H9C H 0.3152 0.1425 0.9388 0.036 Uiso 1 1 calc R . .
C10 C 0.4410(3) 0.13775(19) 0.8991(2) 0.0298(13) Uani 1 1 d . . .
H10E H 0.4280 0.1263 0.8528 0.045 Uiso 1 1 calc R . .
H10F H 0.4317 0.1130 0.9326 0.045 Uiso 1 1 calc R . .
H10G H 0.4897 0.1455 0.9023 0.045 Uiso 1 1 calc R . .
C11 C 0.5270(2) 0.2516(2) 0.7139(2) 0.0255(13) Uani 1 1 d . . .
C12 C 0.5590(3) 0.2022(2) 0.7116(2) 0.0385(16) Uani 1 1 d . . .
H12A H 0.5917 0.2012 0.6755 0.058 Uiso 1 1 calc R . .
H12B H 0.5231 0.1786 0.7019 0.058 Uiso 1 1 calc R . .
H12C H 0.5827 0.1951 0.7560 0.058 Uiso 1 1 calc R . .
C13 C 0.4951(3) 0.2626(2) 0.6426(2) 0.0339(14) Uani 1 1 d . . .
H13A H 0.5303 0.2610 0.6089 0.051 Uiso 1 1 calc R . .
H13B H 0.4753 0.2945 0.6423 0.051 Uiso 1 1 calc R . .
H13C H 0.4592 0.2394 0.6306 0.051 Uiso 1 1 calc R . .
C14 C 0.5849(3) 0.2874(2) 0.7296(2) 0.0421(17) Uani 1 1 d . . .
H14A H 0.6056 0.2815 0.7757 0.063 Uiso 1 1 calc R . .
H14B H 0.5664 0.3197 0.7274 0.063 Uiso 1 1 calc R . .
H14C H 0.6196 0.2840 0.6958 0.063 Uiso 1 1 calc R . .
C15 C 0.2560(2) 0.4503(2) 0.9362(2) 0.0238(13) Uani 1 1 d . . .
C16 C 0.2344(2) 0.4906(2) 0.9706(2) 0.0220(12) Uani 1 1 d . . .
C17 C 0.2381(2) 0.53421(19) 0.9374(2) 0.0211(12) Uani 1 1 d . . .
H17 H 0.2224 0.5615 0.9604 0.025 Uiso 1 1 calc R . .
C18 C 0.2634(2) 0.54030(19) 0.8723(2) 0.0203(12) Uani 1 1 d . . .
C19 C 0.2849(2) 0.50011(19) 0.8399(2) 0.0212(12) Uani 1 1 d . . .
H19 H 0.3031 0.5027 0.7960 0.025 Uiso 1 1 calc R . .
C20 C 0.2805(2) 0.4562(2) 0.8701(2) 0.0263(13) Uani 1 1 d . . .
H20 H 0.2945 0.4291 0.8458 0.032 Uiso 1 1 calc R . .
C21 C 0.2090(3) 0.4870(2) 1.0435(2) 0.0332(15) Uani 1 1 d . . .
C22 C 0.1452(3) 0.4555(2) 1.0434(3) 0.0485(18) Uani 1 1 d . . .
H22A H 0.1559 0.4240 1.0255 0.073 Uiso 1 1 calc R . .
H22B H 0.1085 0.4699 1.0142 0.073 Uiso 1 1 calc R . .
H22C H 0.1305 0.4524 1.0903 0.073 Uiso 1 1 calc R . .
C23 C 0.2659(3) 0.4664(2) 1.0922(2) 0.0426(17) Uani 1 1 d . . .
H23A H 0.2500 0.4650 1.1388 0.064 Uiso 1 1 calc R . .
H23B H 0.3064 0.4867 1.0916 0.064 Uiso 1 1 calc R . .
H23C H 0.2774 0.4344 1.0770 0.064 Uiso 1 1 calc R . .
C24 C 0.1893(4) 0.5354(2) 1.0724(3) 0.0495(19) Uani 1 1 d . . .
H24A H 0.1724 0.5312 1.1183 0.074 Uiso 1 1 calc R . .
H24B H 0.1535 0.5498 1.0421 0.074 Uiso 1 1 calc R . .
H24C H 0.2295 0.5561 1.0752 0.074 Uiso 1 1 calc R . .
C25 C 0.2656(3) 0.5902(2) 0.8396(2) 0.0264(13) Uani 1 1 d . . .
C26 C 0.3004(4) 0.6248(2) 0.8903(3) 0.057(2) Uani 1 1 d . . .
H26A H 0.3475 0.6145 0.9011 0.086 Uiso 1 1 calc R . .
H26B H 0.2755 0.6256 0.9324 0.086 Uiso 1 1 calc R . .
H26C H 0.3005 0.6565 0.8699 0.086 Uiso 1 1 calc R . .
C27 C 0.1920(3) 0.6067(2) 0.8221(3) 0.0391(15) Uani 1 1 d . . .
H27A H 0.1927 0.6389 0.8031 0.059 Uiso 1 1 calc R . .
H27B H 0.1665 0.6067 0.8638 0.059 Uiso 1 1 calc R . .
H27C H 0.1701 0.5852 0.7882 0.059 Uiso 1 1 calc R . .
C28 C 0.3031(3) 0.5901(2) 0.7737(3) 0.0477(18) Uani 1 1 d . . .
H28A H 0.3495 0.5780 0.7831 0.072 Uiso 1 1 calc R . .
H28B H 0.3050 0.6224 0.7557 0.072 Uiso 1 1 calc R . .
H28C H 0.2788 0.5696 0.7399 0.072 Uiso 1 1 calc R . .
C29 C 0.1376(2) 0.28417(19) 1.0687(2) 0.0173(11) Uani 1 1 d . . .
C30 C 0.1009(2) 0.24108(18) 1.0742(2) 0.0176(11) Uani 1 1 d . . .
C31 C 0.0498(2) 0.24050(18) 1.1217(2) 0.0186(11) Uani 1 1 d . . .
H31 H 0.0250 0.2118 1.1262 0.022 Uiso 1 1 calc R . .
C32 C 0.0325(2) 0.2785(2) 1.1628(2) 0.0208(12) Uani 1 1 d . . .
C33 C 0.0696(2) 0.31977(19) 1.1555(2) 0.0226(12) Uani 1 1 d . . .
H33 H 0.0596 0.3468 1.1823 0.027 Uiso 1 1 calc R . .
C34 C 0.1213(2) 0.32244(19) 1.1098(2) 0.0244(13) Uani 1 1 d . . .
H34 H 0.1461 0.3512 1.1065 0.029 Uiso 1 1 calc R . .
C35 C 0.1174(2) 0.1969(2) 1.0324(2) 0.0229(13) Uani 1 1 d . . .
C36 C 0.1919(3) 0.1821(2) 1.0487(3) 0.0313(14) Uani 1 1 d . . .
H36A H 0.2018 0.1532 1.0231 0.047 Uiso 1 1 calc R . .
H36B H 0.1991 0.1759 1.0980 0.047 Uiso 1 1 calc R . .
H36C H 0.2224 0.2076 1.0355 0.047 Uiso 1 1 calc R . .
C37 C 0.1074(3) 0.2076(2) 0.9542(2) 0.0282(13) Uani 1 1 d . . .
H37A H 0.0589 0.2128 0.9420 0.042 Uiso 1 1 calc R . .
H37B H 0.1238 0.1807 0.9280 0.042 Uiso 1 1 calc R . .
H37C H 0.1333 0.2361 0.9433 0.042 Uiso 1 1 calc R . .
C38 C 0.0709(3) 0.1544(2) 1.0471(3) 0.0316(14) Uani 1 1 d . . .
H38A H 0.0231 0.1632 1.0370 0.047 Uiso 1 1 calc R . .
H38B H 0.0776 0.1453 1.0955 0.047 Uiso 1 1 calc R . .
H38C H 0.0826 0.1275 1.0181 0.047 Uiso 1 1 calc R . .
C39 C -0.0250(3) 0.2741(2) 1.2124(2) 0.0266(13) Uani 1 1 d . . .
C40 C -0.0364(4) 0.3202(3) 1.2507(4) 0.075(3) Uani 1 1 d . . .
H40A H -0.0779 0.3176 1.2760 0.112 Uiso 1 1 calc R . .
H40B H -0.0413 0.3464 1.2177 0.112 Uiso 1 1 calc R . .
H40C H 0.0028 0.3263 1.2829 0.112 Uiso 1 1 calc R . .
C41 C -0.0085(4) 0.2353(3) 1.2638(4) 0.097(4) Uani 1 1 d . . .
H41A H -0.0471 0.2310 1.2929 0.146 Uiso 1 1 calc R . .
H41B H 0.0323 0.2441 1.2923 0.146 Uiso 1 1 calc R . .
H41C H 0.0001 0.2057 1.2395 0.146 Uiso 1 1 calc R . .
C42 C -0.0925(3) 0.2628(3) 1.1734(3) 0.0514(18) Uani 1 1 d . . .
H42A H -0.0883 0.2329 1.1485 0.077 Uiso 1 1 calc R . .
H42B H -0.1038 0.2884 1.1406 0.077 Uiso 1 1 calc R . .
H42C H -0.1286 0.2601 1.2058 0.077 Uiso 1 1 calc R . .
C43 C 0.3020(3) 0.27906(19) 1.1484(2) 0.0253(13) Uani 1 1 d . . .
H43A H 0.3368 0.2540 1.1568 0.030 Uiso 1 1 calc R . .
H43B H 0.2594 0.2643 1.1289 0.030 Uiso 1 1 calc R . .
C44 C 0.2889(3) 0.3049(2) 1.2145(2) 0.0313(14) Uani 1 1 d . . .
H44A H 0.3119 0.2886 1.2544 0.038 Uiso 1 1 calc R . .
H44B H 0.2394 0.3067 1.2214 0.038 Uiso 1 1 calc R . .
C45 C 0.3187(3) 0.3540(2) 1.2054(3) 0.0397(16) Uani 1 1 d . . .
H45A H 0.2819 0.3777 1.1971 0.048 Uiso 1 1 calc R . .
H45B H 0.3471 0.3635 1.2466 0.048 Uiso 1 1 calc R . .
C46 C 0.3613(2) 0.3500(2) 1.1442(2) 0.0244(12) Uani 1 1 d . . .
H46A H 0.3636 0.3807 1.1199 0.029 Uiso 1 1 calc R . .
H46B H 0.4082 0.3395 1.1580 0.029 Uiso 1 1 calc R . .
C47 C 0.4590(3) 0.3326(2) 0.9965(3) 0.0359(15) Uani 1 1 d . . .
H47A H 0.4695 0.3165 0.9532 0.043 Uiso 1 1 calc R . .
H47B H 0.4506 0.3082 1.0315 0.043 Uiso 1 1 calc R . .
C48 C 0.5152(4) 0.3635(3) 1.0199(5) 0.075(2) Uani 1 1 d . . .
H48A H 0.5595 0.3504 1.0071 0.090 Uiso 1 1 calc R . .
H48B H 0.5163 0.3677 1.0703 0.090 Uiso 1 1 calc R . .
C49 C 0.5002(3) 0.4090(3) 0.9841(3) 0.065(2) Uani 1 1 d . . .
H49A H 0.5190 0.4092 0.9381 0.077 Uiso 1 1 calc R . .
H49B H 0.5196 0.4361 1.0109 0.077 Uiso 1 1 calc R . .
C50 C 0.4222(3) 0.4113(2) 0.9786(3) 0.0422(16) Uani 1 1 d . . .
H50A H 0.4050 0.4314 1.0154 0.051 Uiso 1 1 calc R . .
H50B H 0.4057 0.4244 0.9336 0.051 Uiso 1 1 calc R . .
C51 C 0.1554(3) 0.3565(2) 0.8341(3) 0.0332(14) Uani 1 1 d . . .
H51A H 0.1690 0.3894 0.8460 0.040 Uiso 1 1 calc R . .
H51B H 0.1101 0.3501 0.8520 0.040 Uiso 1 1 calc R . .
C52 C 0.1535(3) 0.3491(2) 0.7567(2) 0.0337(14) Uani 1 1 d . . .
H52A H 0.1058 0.3471 0.7374 0.040 Uiso 1 1 calc R . .
H52B H 0.1769 0.3754 0.7340 0.040 Uiso 1 1 calc R . .
C53 C 0.1908(3) 0.3025(2) 0.7475(3) 0.0361(15) Uani 1 1 d . . .
H53A H 0.1636 0.2810 0.7166 0.043 Uiso 1 1 calc R . .
H53B H 0.2357 0.3079 0.7281 0.043 Uiso 1 1 calc R . .
C54 C 0.1996(3) 0.2819(2) 0.8179(2) 0.0333(15) Uani 1 1 d . . .
H54A H 0.1596 0.2623 0.8285 0.040 Uiso 1 1 calc R . .
H54B H 0.2413 0.2622 0.8228 0.040 Uiso 1 1 calc R . .
C55 C 0.1339(2) 0.52693(18) 0.3573(2) 0.0195(12) Uani 1 1 d . . .
C56 C 0.1283(2) 0.48487(17) 0.3192(2) 0.0134(11) Uani 1 1 d . . .
C57 C 0.0759(2) 0.48053(18) 0.2685(2) 0.0171(11) Uani 1 1 d . . .
H57 H 0.0726 0.4518 0.2432 0.021 Uiso 1 1 calc R . .
C58 C 0.0278(2) 0.51597(19) 0.2528(2) 0.0187(12) Uani 1 1 d . . .
C59 C 0.0344(2) 0.55763(19) 0.2909(3) 0.0275(13) Uani 1 1 d . . .
H59 H 0.0032 0.5830 0.2818 0.033 Uiso 1 1 calc R . .
C60 C 0.0857(2) 0.5624(2) 0.3417(3) 0.0280(13) Uani 1 1 d . . .
H60 H 0.0884 0.5911 0.3671 0.034 Uiso 1 1 calc R . .
C61 C 0.1776(2) 0.44322(18) 0.3350(2) 0.0165(11) Uani 1 1 d . . .
C62 C 0.1705(2) 0.42693(19) 0.4098(2) 0.0237(12) Uani 1 1 d . . .
H62A H 0.1810 0.4535 0.4410 0.036 Uiso 1 1 calc R . .
H62B H 0.2022 0.4008 0.4205 0.036 Uiso 1 1 calc R . .
H62C H 0.1236 0.4162 0.4155 0.036 Uiso 1 1 calc R . .
C63 C 0.2514(2) 0.45782(18) 0.3248(2) 0.0208(12) Uani 1 1 d . . .
H63A H 0.2554 0.4688 0.2776 0.031 Uiso 1 1 calc R . .
H63B H 0.2816 0.4305 0.3336 0.031 Uiso 1 1 calc R . .
H63C H 0.2646 0.4835 0.3568 0.031 Uiso 1 1 calc R . .
C64 C 0.1613(2) 0.39971(19) 0.2898(2) 0.0252(12) Uani 1 1 d . . .
H64A H 0.1147 0.3890 0.2967 0.038 Uiso 1 1 calc R . .
H64B H 0.1936 0.3742 0.3024 0.038 Uiso 1 1 calc R . .
H64C H 0.1654 0.4081 0.2415 0.038 Uiso 1 1 calc R . .
C65 C -0.0306(2) 0.51048(19) 0.1973(2) 0.0247(12) Uani 1 1 d . . .
C66 C -0.0994(2) 0.5159(2) 0.2293(3) 0.0342(14) Uani 1 1 d . . .
H66A H -0.1020 0.5473 0.2507 0.051 Uiso 1 1 calc R . .
H66B H -0.1042 0.4913 0.2641 0.051 Uiso 1 1 calc R . .
H66C H -0.1363 0.5127 0.1935 0.051 Uiso 1 1 calc R . .
C67 C -0.0294(2) 0.4620(2) 0.1610(2) 0.0300(14) Uani 1 1 d . . .
H67A H -0.0320 0.4366 0.1951 0.045 Uiso 1 1 calc R . .
H67B H 0.0131 0.4589 0.1372 0.045 Uiso 1 1 calc R . .
H67C H -0.0685 0.4596 0.1277 0.045 Uiso 1 1 calc R . .
C68 C -0.0242(3) 0.5490(2) 0.1414(3) 0.0424(16) Uani 1 1 d . . .
H68A H -0.0627 0.5463 0.1074 0.064 Uiso 1 1 calc R . .
H68B H 0.0187 0.5446 0.1188 0.064 Uiso 1 1 calc R . .
H68C H -0.0246 0.5805 0.1627 0.064 Uiso 1 1 calc R . .
C69 C 0.2003(2) 0.69787(19) 0.5179(2) 0.0180(12) Uani 1 1 d . . .
C70 C 0.2330(2) 0.74079(19) 0.5384(2) 0.0178(12) Uani 1 1 d . . .
C71 C 0.1923(2) 0.78055(19) 0.5456(2) 0.0176(11) Uani 1 1 d . . .
H71 H 0.2145 0.8094 0.5583 0.021 Uiso 1 1 calc R . .
C72 C 0.1216(2) 0.78137(18) 0.5356(2) 0.0175(11) Uani 1 1 d . . .
C73 C 0.0899(2) 0.73931(19) 0.5154(2) 0.0223(12) Uani 1 1 d . . .
H73 H 0.0417 0.7381 0.5073 0.027 Uiso 1 1 calc R . .
C74 C 0.1293(2) 0.69872(19) 0.5071(2) 0.0231(12) Uani 1 1 d . . .
H74 H 0.1067 0.6702 0.4935 0.028 Uiso 1 1 calc R . .
C75 C 0.3112(2) 0.74372(19) 0.5512(2) 0.0218(12) Uani 1 1 d . . .
C76 C 0.3359(2) 0.7931(2) 0.5750(3) 0.0321(14) Uani 1 1 d . . .
H76A H 0.3856 0.7927 0.5834 0.048 Uiso 1 1 calc R . .
H76B H 0.3144 0.8016 0.6174 0.048 Uiso 1 1 calc R . .
H76C H 0.3235 0.8165 0.5393 0.048 Uiso 1 1 calc R . .
C77 C 0.3342(3) 0.7079(2) 0.6073(3) 0.0335(14) Uani 1 1 d . . .
H77A H 0.3202 0.6759 0.5929 0.050 Uiso 1 1 calc R . .
H77B H 0.3130 0.7160 0.6501 0.050 Uiso 1 1 calc R . .
H77C H 0.3840 0.7091 0.6147 0.050 Uiso 1 1 calc R . .
C78 C 0.3455(3) 0.7330(2) 0.4844(3) 0.0364(15) Uani 1 1 d . . .
H78A H 0.3951 0.7319 0.4935 0.055 Uiso 1 1 calc R . .
H78B H 0.3339 0.7578 0.4507 0.055 Uiso 1 1 calc R . .
H78C H 0.3294 0.7023 0.4664 0.055 Uiso 1 1 calc R . .
C79 C 0.0809(2) 0.82772(18) 0.5441(2) 0.0192(12) Uani 1 1 d . . .
C80 C 0.0045(2) 0.81945(19) 0.5466(3) 0.0283(13) Uani 1 1 d . . .
H80A H -0.0185 0.8497 0.5541 0.042 Uiso 1 1 calc R . .
H80B H -0.0042 0.7977 0.5842 0.042 Uiso 1 1 calc R . .
H80C H -0.0132 0.8056 0.5031 0.042 Uiso 1 1 calc R . .
C81 C 0.1062(3) 0.8528(2) 0.6115(2) 0.0277(13) Uani 1 1 d . . .
H81A H 0.0801 0.8821 0.6170 0.042 Uiso 1 1 calc R . .
H81B H 0.1548 0.8605 0.6096 0.042 Uiso 1 1 calc R . .
H81C H 0.0996 0.8317 0.6505 0.042 Uiso 1 1 calc R . .
C82 C 0.0932(3) 0.8606(2) 0.4835(2) 0.0305(13) Uani 1 1 d . . .
H82A H 0.0766 0.8453 0.4406 0.046 Uiso 1 1 calc R . .
H82B H 0.1421 0.8671 0.4819 0.046 Uiso 1 1 calc R . .
H82C H 0.0686 0.8905 0.4891 0.046 Uiso 1 1 calc R . .
C83 C 0.3508(2) 0.53003(18) 0.6135(2) 0.0154(11) Uani 1 1 d . . .
C84 C 0.3559(2) 0.48560(18) 0.6476(2) 0.0162(11) Uani 1 1 d . . .
C85 C 0.4078(2) 0.47974(18) 0.6993(2) 0.0162(11) Uani 1 1 d . . .
H85 H 0.4105 0.4502 0.7227 0.019 Uiso 1 1 calc R . .
C86 C 0.4555(2) 0.51427(19) 0.7184(2) 0.0194(12) Uani 1 1 d . A .
C87 C 0.4509(2) 0.5573(2) 0.6830(2) 0.0259(13) Uani 1 1 d . . .
H87 H 0.4828 0.5819 0.6937 0.031 Uiso 1 1 calc R . .
C88 C 0.3995(2) 0.5639(2) 0.6322(2) 0.0218(12) Uani 1 1 d . . .
H88 H 0.3976 0.5935 0.6089 0.026 Uiso 1 1 calc R . .
C89 C 0.3068(2) 0.44482(19) 0.6286(2) 0.0194(12) Uani 1 1 d . . .
C90 C 0.2325(2) 0.45946(19) 0.6397(2) 0.0259(13) Uani 1 1 d . . .
H90A H 0.2277 0.4663 0.6884 0.039 Uiso 1 1 calc R . .
H90B H 0.2016 0.4335 0.6253 0.039 Uiso 1 1 calc R . .
H90C H 0.2209 0.4878 0.6125 0.039 Uiso 1 1 calc R . .
C91 C 0.3226(3) 0.39998(19) 0.6700(3) 0.0284(13) Uani 1 1 d . . .
H91A H 0.3697 0.3902 0.6638 0.043 Uiso 1 1 calc R . .
H91B H 0.2913 0.3746 0.6542 0.043 Uiso 1 1 calc R . .
H91C H 0.3168 0.4063 0.7187 0.043 Uiso 1 1 calc R . .
C92 C 0.3142(2) 0.43244(19) 0.5521(2) 0.0238(12) Uani 1 1 d . . .
H92A H 0.3012 0.4600 0.5236 0.036 Uiso 1 1 calc R . .
H92B H 0.2842 0.4057 0.5392 0.036 Uiso 1 1 calc R . .
H92C H 0.3616 0.4238 0.5449 0.036 Uiso 1 1 calc R . .
C93 C 0.5104(2) 0.5071(2) 0.7768(2) 0.0286(14) Uani 1 1 d . . .
C94 C 0.4994(6) 0.5405(5) 0.8349(5) 0.070(4) Uani 0.682(8) 1 d P A 1
H94A H 0.4552 0.5338 0.8539 0.105 Uiso 0.682(8) 1 calc PR A 1
H94B H 0.4998 0.5732 0.8180 0.105 Uiso 0.682(8) 1 calc PR A 1
H94C H 0.5360 0.5363 0.8707 0.105 Uiso 0.682(8) 1 calc PR A 1
C94B C 0.4716(10) 0.5059(9) 0.8462(8) 0.035(6) Uani 0.318(8) 1 d P A 2
H94D H 0.4368 0.4809 0.8434 0.052 Uiso 0.318(8) 1 calc PR A 2
H94E H 0.4496 0.5366 0.8532 0.052 Uiso 0.318(8) 1 calc PR A 2
H94F H 0.5044 0.4994 0.8848 0.052 Uiso 0.318(8) 1 calc PR A 2
C95 C 0.5103(6) 0.4561(5) 0.8053(5) 0.073(4) Uani 0.682(8) 1 d P A 1
H95A H 0.5114 0.4335 0.7673 0.109 Uiso 0.682(8) 1 calc PR A 1
H95B H 0.4688 0.4510 0.8301 0.109 Uiso 0.682(8) 1 calc PR A 1
H95C H 0.5505 0.4515 0.8367 0.109 Uiso 0.682(8) 1 calc PR A 1
C95B C 0.5495(9) 0.4615(7) 0.7699(9) 0.031(5) Uani 0.318(8) 1 d P A 2
H95D H 0.5849 0.4592 0.8072 0.047 Uiso 0.318(8) 1 calc PR A 2
H95E H 0.5709 0.4611 0.7257 0.047 Uiso 0.318(8) 1 calc PR A 2
H95F H 0.5181 0.4346 0.7722 0.047 Uiso 0.318(8) 1 calc PR A 2
C96 C 0.5815(4) 0.5141(4) 0.7503(5) 0.051(3) Uani 0.682(8) 1 d P A 1
H96A H 0.6157 0.5129 0.7888 0.077 Uiso 0.682(8) 1 calc PR A 1
H96B H 0.5837 0.5450 0.7275 0.077 Uiso 0.682(8) 1 calc PR A 1
H96C H 0.5907 0.4889 0.7175 0.077 Uiso 0.682(8) 1 calc PR A 1
C96B C 0.5607(9) 0.5492(7) 0.7863(9) 0.035(5) Uani 0.318(8) 1 d P A 2
H96D H 0.5932 0.5428 0.8253 0.052 Uiso 0.318(8) 1 calc PR A 2
H96E H 0.5352 0.5783 0.7951 0.052 Uiso 0.318(8) 1 calc PR A 2
H96F H 0.5857 0.5532 0.7446 0.052 Uiso 0.318(8) 1 calc PR A 2
C97 C 0.0829(3) 0.5376(3) 0.5314(3) 0.056(2) Uani 1 1 d . . .
H97A H 0.0607 0.5443 0.4856 0.067 Uiso 1 1 calc R . .
H97B H 0.1008 0.5048 0.5314 0.067 Uiso 1 1 calc R . .
C98 C 0.0343(3) 0.5423(3) 0.5824(3) 0.066(2) Uani 1 1 d . . .
H98A H 0.0361 0.5144 0.6134 0.079 Uiso 1 1 calc R . .
H98B H -0.0125 0.5450 0.5609 0.079 Uiso 1 1 calc R . .
C99 C 0.0537(3) 0.5871(2) 0.6217(3) 0.0446(17) Uani 1 1 d . . .
H99A H 0.0282 0.6148 0.6027 0.054 Uiso 1 1 calc R . .
H99B H 0.0449 0.5838 0.6710 0.054 Uiso 1 1 calc R . .
C100 C 0.1285(3) 0.5917(2) 0.6118(2) 0.0292(14) Uani 1 1 d . . .
H10A H 0.1423 0.6255 0.6122 0.035 Uiso 1 1 calc R . .
H10B H 0.1556 0.5748 0.6484 0.035 Uiso 1 1 calc R . .
C101 C 0.4103(2) 0.53146(18) 0.4427(3) 0.0234(12) Uani 1 1 d . . .
H10C H 0.3987 0.5105 0.4031 0.028 Uiso 1 1 calc R . .
H10D H 0.4016 0.5141 0.4854 0.028 Uiso 1 1 calc R . .
C102 C 0.4837(2) 0.54683(19) 0.4429(3) 0.0282(13) Uani 1 1 d . . .
H10J H 0.5115 0.5236 0.4186 0.034 Uiso 1 1 calc R . .
H10K H 0.5035 0.5509 0.4903 0.034 Uiso 1 1 calc R . .
C103 C 0.4795(3) 0.5942(2) 0.4048(3) 0.0307(14) Uani 1 1 d . . .
H10L H 0.5191 0.6146 0.4178 0.037 Uiso 1 1 calc R . .
H10M H 0.4768 0.5894 0.3544 0.037 Uiso 1 1 calc R . .
C104 C 0.4145(3) 0.61459(19) 0.4289(3) 0.0286(13) Uani 1 1 d . . .
H10H H 0.4231 0.6317 0.4728 0.034 Uiso 1 1 calc R . .
H10I H 0.3939 0.6369 0.3944 0.034 Uiso 1 1 calc R . .
C105 C 0.2732(3) 0.5978(2) 0.3003(3) 0.0455(19) Uani 0.366(7) 1 d P B 1
H10P H 0.3216 0.6020 0.2899 0.055 Uiso 0.366(7) 1 calc PR B 1
H10Q H 0.2638 0.5636 0.3062 0.055 Uiso 0.366(7) 1 calc PR B 1
C106 C 0.2294(14) 0.6175(12) 0.2479(13) 0.037(7) Uani 0.366(7) 1 d P B 1
H10S H 0.1846 0.6012 0.2459 0.044 Uiso 0.366(7) 1 calc PR B 1
H10R H 0.2496 0.6140 0.2028 0.044 Uiso 0.366(7) 1 calc PR B 1
C107 C 0.2206(4) 0.6697(3) 0.2650(3) 0.061(2) Uani 0.366(7) 1 d P B 1
H10U H 0.2577 0.6893 0.2475 0.074 Uiso 0.366(7) 1 calc PR B 1
H11A H 0.1760 0.6820 0.2466 0.074 Uiso 0.366(7) 1 calc PR B 1
C108 C 0.2244(3) 0.6679(2) 0.3407(3) 0.0349(15) Uani 1 1 d . B .
H10N H 0.2507 0.6953 0.3597 0.042 Uiso 1 1 calc R C 1
H10O H 0.1779 0.6691 0.3580 0.042 Uiso 1 1 calc R C 1
C109 C 0.2590(10) 0.6295(7) 0.2400(8) 0.061(6) Uani 0.634(7) 1 d P B 2
H10W H 0.3022 0.6404 0.2214 0.073 Uiso 0.634(7) 1 calc PR B 2
H10V H 0.2319 0.6126 0.2033 0.073 Uiso 0.634(7) 1 calc PR B 2
C110 C 0.2206(4) 0.6697(3) 0.2650(3) 0.061(2) Uani 0.63 1 d P B 2
H10T H 0.1724 0.6680 0.2472 0.074 Uiso 0.634(7) 1 calc PR B 2
H11B H 0.2403 0.6998 0.2492 0.074 Uiso 0.634(7) 1 calc PR B 2
C111 C 0.2732(3) 0.5978(2) 0.3003(3) 0.0455(19) Uani 0.63 1 d P B 2
H11C H 0.2445 0.5690 0.2961 0.055 Uiso 0.634(7) 1 calc PR B 2
H11D H 0.3218 0.5881 0.3031 0.055 Uiso 0.634(7) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.02367(17) 0.0111(2) 0.01357(15) -0.00038(12) 0.00454(10) 0.00451(11)
La2 0.01752(16) 0.0071(2) 0.01904(15) -0.00187(12) 0.00094(10) 0.00052(11)
O1 0.034(2) 0.015(2) 0.0187(16) -0.0044(16) 0.0068(13) 0.0102(15)
O2 0.044(2) 0.017(3) 0.0297(18) 0.0071(19) 0.0029(15) 0.0096(17)
O3 0.0267(19) 0.023(3) 0.0254(17) 0.0012(17) 0.0053(13) -0.0002(15)
O4 0.036(2) 0.023(3) 0.0154(16) 0.0041(17) -0.0003(13) -0.0050(16)
O5 0.0244(19) 0.018(3) 0.0375(19) 0.0067(18) 0.0039(14) 0.0020(16)
O6 0.045(2) 0.026(3) 0.0205(17) -0.0066(18) -0.0072(15) 0.0161(17)
O7 0.0261(19) 0.023(3) 0.0293(18) -0.0143(17) 0.0005(14) -0.0037(15)
O8 0.0304(19) 0.005(2) 0.0333(18) -0.0081(17) -0.0025(14) -0.0002(15)
O9 0.0235(18) 0.018(2) 0.0222(16) 0.0064(16) 0.0003(13) 0.0007(15)
O10 0.0267(19) 0.022(3) 0.0300(18) -0.0091(17) 0.0098(14) -0.0099(16)
O11 0.0222(19) 0.018(3) 0.047(2) 0.0120(18) 0.0099(15) 0.0057(15)
O12 0.052(2) 0.019(3) 0.0238(18) 0.0041(17) 0.0073(15) 0.0127(18)
C1 0.027(3) 0.011(4) 0.017(2) -0.001(2) 0.0002(18) 0.006(2)
C2 0.023(2) 0.010(3) 0.014(2) -0.002(2) 0.0013(17) 0.002(2)
C3 0.023(3) 0.016(4) 0.018(2) -0.001(2) 0.0006(18) 0.005(2)
C4 0.026(3) 0.022(4) 0.016(2) -0.002(2) 0.0040(18) -0.001(2)
C5 0.045(3) 0.014(4) 0.019(2) 0.004(2) 0.004(2) -0.001(2)
C6 0.047(3) 0.014(4) 0.026(3) 0.000(3) 0.002(2) 0.007(2)
C7 0.029(3) 0.013(4) 0.014(2) 0.001(2) 0.0010(18) 0.004(2)
C8 0.035(3) 0.022(4) 0.017(2) 0.003(2) 0.0012(19) 0.003(2)
C9 0.037(3) 0.016(4) 0.019(2) 0.001(2) 0.005(2) -0.004(2)
C10 0.051(3) 0.013(4) 0.027(3) 0.001(3) 0.007(2) 0.006(3)
C11 0.029(3) 0.030(4) 0.018(2) -0.003(3) 0.0035(19) -0.003(2)
C12 0.032(3) 0.060(5) 0.025(3) -0.003(3) 0.013(2) 0.002(3)
C13 0.039(3) 0.043(4) 0.021(2) -0.003(3) 0.005(2) -0.007(3)
C14 0.035(3) 0.066(5) 0.026(3) 0.006(3) 0.006(2) -0.014(3)
C15 0.035(3) 0.014(4) 0.022(2) -0.003(3) 0.000(2) 0.005(2)
C16 0.040(3) 0.012(4) 0.014(2) -0.001(3) 0.0063(19) 0.007(2)
C17 0.038(3) 0.004(4) 0.022(2) 0.000(3) 0.000(2) 0.008(2)
C18 0.026(3) 0.017(4) 0.019(2) 0.005(2) 0.0015(18) 0.000(2)
C19 0.029(3) 0.016(4) 0.019(2) 0.003(3) 0.0093(19) 0.010(2)
C20 0.032(3) 0.024(4) 0.023(2) -0.007(3) 0.003(2) 0.009(2)
C21 0.056(4) 0.023(4) 0.022(3) 0.002(3) 0.013(2) 0.020(3)
C22 0.063(4) 0.043(5) 0.042(3) 0.016(3) 0.026(3) 0.014(3)
C23 0.066(4) 0.036(5) 0.025(3) 0.003(3) 0.006(3) 0.019(3)
C24 0.096(5) 0.025(5) 0.030(3) 0.001(3) 0.027(3) 0.025(4)
C25 0.033(3) 0.017(4) 0.030(3) 0.003(3) 0.005(2) -0.001(2)
C26 0.076(5) 0.040(5) 0.054(4) 0.007(4) -0.008(3) -0.025(4)
C27 0.046(4) 0.020(4) 0.051(3) 0.011(3) 0.007(3) 0.004(3)
C28 0.055(4) 0.036(5) 0.055(4) 0.016(3) 0.029(3) 0.008(3)
C29 0.020(2) 0.014(4) 0.018(2) 0.000(2) 0.0000(17) 0.002(2)
C30 0.026(3) 0.012(4) 0.015(2) 0.005(2) -0.0026(18) 0.003(2)
C31 0.030(3) 0.008(3) 0.018(2) -0.001(2) 0.0018(18) -0.004(2)
C32 0.023(3) 0.022(4) 0.018(2) -0.003(2) 0.0013(18) 0.000(2)
C33 0.028(3) 0.014(4) 0.025(3) -0.008(2) -0.001(2) 0.004(2)
C34 0.029(3) 0.017(4) 0.027(3) -0.002(3) 0.000(2) -0.007(2)
C35 0.028(3) 0.020(4) 0.021(2) -0.009(3) -0.0003(19) 0.004(2)
C36 0.030(3) 0.034(4) 0.030(3) -0.007(3) -0.003(2) 0.015(2)
C37 0.038(3) 0.022(4) 0.025(3) -0.008(3) 0.002(2) 0.007(2)
C38 0.047(4) 0.015(4) 0.033(3) -0.006(3) 0.008(2) 0.003(3)
C39 0.035(3) 0.022(4) 0.024(3) -0.004(3) 0.009(2) -0.001(2)
C40 0.065(5) 0.072(6) 0.093(5) -0.052(5) 0.048(4) -0.022(4)
C41 0.079(6) 0.149(9) 0.070(5) 0.064(6) 0.047(4) 0.059(6)
C42 0.035(3) 0.069(6) 0.052(4) -0.006(4) 0.016(3) -0.013(3)
C43 0.039(3) 0.016(4) 0.021(2) 0.005(3) 0.003(2) -0.003(2)
C44 0.045(3) 0.027(4) 0.023(3) 0.005(3) 0.008(2) -0.005(3)
C45 0.083(5) 0.014(4) 0.024(3) -0.002(3) 0.015(3) -0.003(3)
C46 0.033(3) 0.016(4) 0.024(3) 0.004(3) -0.003(2) -0.002(2)
C47 0.029(3) 0.041(5) 0.038(3) 0.007(3) 0.002(2) 0.013(3)
C48 0.042(4) 0.066(7) 0.116(7) -0.025(5) -0.012(4) 0.004(4)
C49 0.046(4) 0.092(7) 0.055(4) 0.046(4) -0.008(3) -0.026(4)
C50 0.037(3) 0.038(5) 0.051(4) 0.016(3) 0.001(3) -0.010(3)
C51 0.041(3) 0.021(4) 0.037(3) 0.003(3) 0.000(2) 0.014(3)
C52 0.046(3) 0.024(4) 0.031(3) 0.011(3) -0.003(2) 0.001(3)
C53 0.045(3) 0.033(5) 0.030(3) 0.001(3) -0.003(2) -0.004(3)
C54 0.044(3) 0.030(4) 0.025(3) -0.013(3) -0.008(2) 0.005(3)
C55 0.019(2) 0.012(4) 0.028(3) -0.005(3) 0.0010(19) -0.002(2)
C56 0.020(2) 0.003(3) 0.018(2) 0.000(2) 0.0041(17) -0.0017(19)
C57 0.027(3) 0.004(3) 0.020(2) -0.002(2) 0.0029(18) 0.000(2)
C58 0.018(2) 0.011(4) 0.027(2) 0.007(3) 0.0004(18) -0.004(2)
C59 0.024(3) 0.007(4) 0.051(3) -0.005(3) -0.003(2) 0.007(2)
C60 0.032(3) 0.008(4) 0.045(3) -0.016(3) 0.001(2) -0.002(2)
C61 0.025(3) 0.008(4) 0.017(2) 0.000(2) -0.0013(17) 0.000(2)
C62 0.031(3) 0.017(4) 0.023(2) 0.004(2) 0.000(2) -0.001(2)
C63 0.023(3) 0.013(4) 0.027(2) 0.002(2) 0.0021(19) 0.003(2)
C64 0.032(3) 0.012(4) 0.032(3) -0.001(3) -0.005(2) 0.003(2)
C65 0.023(3) 0.018(4) 0.032(3) 0.009(3) -0.005(2) -0.002(2)
C66 0.024(3) 0.022(4) 0.056(3) 0.003(3) -0.001(2) 0.000(2)
C67 0.025(3) 0.034(4) 0.031(3) 0.002(3) -0.006(2) -0.003(2)
C68 0.040(3) 0.035(5) 0.050(3) 0.023(3) -0.013(3) -0.004(3)
C69 0.034(3) 0.002(4) 0.018(2) -0.001(2) -0.0006(19) -0.001(2)
C70 0.027(3) 0.010(4) 0.017(2) -0.005(2) 0.0006(18) 0.002(2)
C71 0.029(3) 0.004(4) 0.021(2) -0.001(2) 0.0030(19) -0.006(2)
C72 0.026(3) 0.006(3) 0.020(2) 0.003(2) 0.0000(18) 0.003(2)
C73 0.023(3) 0.012(4) 0.031(3) 0.001(3) -0.0043(19) -0.004(2)
C74 0.033(3) 0.003(4) 0.032(3) -0.004(2) -0.004(2) -0.001(2)
C75 0.024(3) 0.012(4) 0.029(3) -0.001(2) -0.0017(19) 0.002(2)
C76 0.021(3) 0.028(4) 0.046(3) -0.009(3) -0.001(2) -0.006(2)
C77 0.032(3) 0.026(4) 0.041(3) -0.005(3) -0.009(2) 0.005(2)
C78 0.030(3) 0.036(4) 0.044(3) -0.008(3) 0.011(2) 0.001(3)
C79 0.025(3) 0.009(4) 0.024(2) 0.001(2) -0.0021(19) 0.006(2)
C80 0.027(3) 0.015(4) 0.043(3) -0.005(3) -0.002(2) 0.005(2)
C81 0.034(3) 0.019(4) 0.029(3) -0.005(3) 0.000(2) 0.002(2)
C82 0.049(3) 0.011(4) 0.031(3) 0.002(3) 0.004(2) 0.006(3)
C83 0.025(3) 0.008(4) 0.014(2) 0.004(2) 0.0033(18) 0.001(2)
C84 0.023(3) 0.011(4) 0.015(2) -0.007(2) 0.0050(17) 0.000(2)
C85 0.024(3) 0.010(3) 0.015(2) 0.003(2) 0.0054(18) -0.003(2)
C86 0.026(3) 0.018(4) 0.015(2) 0.004(2) 0.0028(18) 0.002(2)
C87 0.028(3) 0.023(4) 0.027(3) -0.009(3) 0.004(2) -0.012(2)
C88 0.032(3) 0.007(3) 0.027(3) 0.004(2) 0.003(2) -0.001(2)
C89 0.028(3) 0.012(4) 0.017(2) -0.005(2) 0.0033(18) -0.004(2)
C90 0.025(3) 0.021(4) 0.032(3) -0.004(3) 0.006(2) -0.006(2)
C91 0.038(3) 0.010(4) 0.036(3) -0.001(3) -0.004(2) -0.012(2)
C92 0.030(3) 0.015(4) 0.026(3) -0.006(3) 0.000(2) -0.005(2)
C93 0.029(3) 0.035(4) 0.021(2) 0.001(3) -0.005(2) -0.008(2)
C94 0.064(8) 0.117(14) 0.028(5) -0.017(7) -0.012(5) 0.024(8)
C94B 0.042(12) 0.053(19) 0.008(7) 0.004(10) -0.006(7) 0.005(10)
C95 0.059(8) 0.103(12) 0.052(7) 0.028(7) -0.026(6) -0.020(7)
C95B 0.032(10) 0.031(14) 0.029(10) -0.002(9) -0.015(7) 0.016(9)
C96 0.028(5) 0.077(10) 0.048(5) 0.027(6) -0.005(4) -0.011(5)
C96B 0.046(11) 0.025(15) 0.031(10) 0.010(10) -0.017(8) -0.013(9)
C97 0.038(4) 0.057(5) 0.075(4) -0.032(4) 0.025(3) -0.026(3)
C98 0.062(4) 0.065(6) 0.074(5) -0.041(4) 0.047(4) -0.043(4)
C99 0.047(4) 0.043(5) 0.047(3) -0.018(3) 0.028(3) -0.005(3)
C100 0.047(3) 0.025(4) 0.016(2) -0.010(3) 0.007(2) -0.005(3)
C101 0.029(3) 0.007(4) 0.035(3) 0.000(2) 0.003(2) 0.005(2)
C102 0.025(3) 0.022(4) 0.037(3) -0.001(3) 0.004(2) 0.009(2)
C103 0.029(3) 0.020(4) 0.044(3) 0.000(3) 0.011(2) -0.003(2)
C104 0.032(3) 0.014(4) 0.041(3) 0.005(3) 0.010(2) 0.003(2)
C105 0.083(5) 0.030(5) 0.025(3) -0.005(3) 0.018(3) 0.020(3)
C106 0.061(16) 0.043(19) 0.007(9) 0.006(9) 0.009(9) -0.005(12)
C107 0.102(6) 0.051(6) 0.029(3) -0.004(3) -0.016(3) 0.039(4)
C108 0.055(4) 0.017(4) 0.031(3) 0.002(3) -0.005(2) 0.015(3)
C109 0.119(18) 0.042(14) 0.023(6) 0.011(7) 0.013(9) 0.041(11)
C110 0.102(6) 0.051(6) 0.029(3) -0.004(3) -0.016(3) 0.039(4)
C111 0.083(5) 0.030(5) 0.025(3) -0.005(3) 0.018(3) 0.020(3)

_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
La1 O2 2.242(4) . ?
La1 O3 2.258(3) . ?
La1 O1 2.262(3) . ?
La1 O6 2.569(3) . ?
La1 O4 2.602(3) . ?
La1 O5 2.647(3) . ?
La2 O8 2.244(4) . ?
La2 O7 2.263(3) . ?
La2 O9 2.283(3) . ?
La2 O10 2.570(3) . ?
La2 O11 2.596(3) . ?
La2 O12 2.623(3) . ?
O1 C1 1.338(5) . ?
O2 C15 1.355(6) . ?
O3 C29 1.355(5) . ?
O4 C46 1.438(6) . ?
O4 C43 1.461(6) . ?
O5 C50 1.438(7) . ?
O5 C47 1.447(6) . ?
O6 C51 1.437(6) . ?
O6 C54 1.452(6) . ?
O7 C55 1.337(5) . ?
O8 C69 1.326(6) . ?
O9 C83 1.322(5) . ?
O10 C97 1.443(6) . ?
O10 C100 1.447(5) . ?
O11 C104 1.443(6) . ?
O11 C101 1.456(6) . ?
O12 C108 1.436(6) . ?
O12 C105 1.449(6) . ?
C1 C6 1.396(7) . ?
C1 C2 1.408(6) . ?
C2 C3 1.418(6) . ?
C2 C7 1.528(7) . ?
C3 C4 1.387(7) . ?
C4 C5 1.393(7) . ?
C4 C11 1.530(6) . ?
C5 C6 1.387(7) . ?
C7 C9 1.530(7) . ?
C7 C10 1.542(7) . ?
C7 C8 1.548(6) . ?
C11 C13 1.527(6) . ?
C11 C12 1.531(8) . ?
C11 C14 1.537(7) . ?
C15 C16 1.398(7) . ?
C15 C20 1.411(6) . ?
C16 C17 1.394(7) . ?
C16 C21 1.537(6) . ?
C17 C18 1.402(6) . ?
C18 C19 1.375(7) . ?
C18 C25 1.546(7) . ?
C19 C20 1.375(7) . ?
C21 C22 1.534(8) . ?
C21 C24 1.535(8) . ?
C21 C23 1.537(7) . ?
C25 C28 1.516(7) . ?
C25 C26 1.524(8) . ?
C25 C27 1.536(7) . ?
C29 C34 1.393(7) . ?
C29 C30 1.420(7) . ?
C30 C31 1.403(6) . ?
C30 C35 1.534(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.383(7) . ?
C32 C39 1.533(6) . ?
C33 C34 1.390(7) . ?
C35 C36 1.536(7) . ?
C35 C38 1.543(7) . ?
C35 C37 1.558(6) . ?
C39 C41 1.506(9) . ?
C39 C42 1.523(7) . ?
C39 C40 1.523(8) . ?
C43 C44 1.517(7) . ?
C44 C45 1.517(8) . ?
C45 C46 1.501(7) . ?
C47 C48 1.458(9) . ?
C48 C49 1.484(10) . ?
C49 C50 1.529(8) . ?
C51 C52 1.522(7) . ?
C52 C53 1.522(8) . ?
C53 C54 1.492(7) . ?
C55 C60 1.399(7) . ?
C55 C56 1.401(7) . ?
C56 C57 1.391(6) . ?
C56 C61 1.541(6) . ?
C57 C58 1.396(6) . ?
C58 C59 1.392(7) . ?
C58 C65 1.540(6) . ?
C59 C60 1.379(7) . ?
C61 C63 1.530(6) . ?
C61 C64 1.533(7) . ?
C61 C62 1.546(6) . ?
C65 C66 1.525(7) . ?
C65 C67 1.541(7) . ?
C65 C68 1.550(7) . ?
C69 C74 1.396(7) . ?
C69 C70 1.417(7) . ?
C70 C71 1.388(6) . ?
C70 C75 1.542(6) . ?
C71 C72 1.390(6) . ?
C72 C73 1.386(7) . ?
C72 C79 1.545(6) . ?
C73 C74 1.396(7) . ?
C75 C78 1.531(6) . ?
C75 C77 1.538(7) . ?
C75 C76 1.538(7) . ?
C79 C80 1.521(7) . ?
C79 C82 1.533(7) . ?
C79 C81 1.551(7) . ?
C83 C88 1.387(7) . ?
C83 C84 1.420(7) . ?
C84 C85 1.402(6) . ?
C84 C89 1.532(6) . ?
C85 C86 1.386(7) . ?
C86 C87 1.396(7) . ?
C86 C93 1.537(6) . ?
C87 C88 1.385(7) . ?
C89 C91 1.524(7) . ?
C89 C90 1.543(6) . ?
C89 C92 1.548(6) . ?
C93 C94 1.497(12) . ?
C93 C95B 1.508(18) . ?
C93 C96 1.527(9) . ?
C93 C95 1.542(13) . ?
C93 C96B 1.549(17) . ?
C93 C94B 1.592(17) . ?
C97 C98 1.422(7) . ?
C98 C99 1.516(8) . ?
C99 C100 1.495(7) . ?
C101 C102 1.504(7) . ?
C102 C103 1.528(7) . ?
C103 C104 1.500(7) . ?
C105 C106 1.41(3) . ?
C106 C107 1.52(3) . ?
C107 C108 1.475(7) . ?

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 La1 O3 113.22(13) . . ?
O2 La1 O1 133.50(12) . . ?
O3 La1 O1 107.45(13) . . ?
O2 La1 O6 82.51(12) . . ?
O3 La1 O6 87.27(12) . . ?
O1 La1 O6 77.79(11) . . ?
O2 La1 O4 108.05(12) . . ?
O3 La1 O4 79.69(11) . . ?
O1 La1 O4 100.34(11) . . ?
O6 La1 O4 165.66(12) . . ?
O2 La1 O5 78.26(12) . . ?
O3 La1 O5 151.17(11) . . ?
O1 La1 O5 76.84(12) . . ?
O6 La1 O5 121.12(11) . . ?
O4 La1 O5 71.53(10) . . ?
O8 La2 O7 130.94(12) . . ?
O8 La2 O9 110.72(12) . . ?
O7 La2 O9 112.86(13) . . ?
O8 La2 O10 82.70(12) . . ?
O7 La2 O10 78.53(11) . . ?
O9 La2 O10 86.55(11) . . ?
O8 La2 O11 105.82(12) . . ?
O7 La2 O11 104.77(11) . . ?
O9 La2 O11 77.19(11) . . ?
O10 La2 O11 163.44(11) . . ?
O8 La2 O12 78.64(11) . . ?
O7 La2 O12 77.91(12) . . ?
O9 La2 O12 145.92(11) . . ?
O10 La2 O12 127.51(11) . . ?
O11 La2 O12 68.75(11) . . ?
C1 O1 La1 146.6(3) . . ?
C15 O2 La1 160.2(3) . . ?
C29 O3 La1 154.6(3) . . ?
C46 O4 C43 106.1(3) . . ?
C46 O4 La1 125.9(3) . . ?
C43 O4 La1 123.8(3) . . ?
C50 O5 C47 109.4(4) . . ?
C50 O5 La1 129.0(3) . . ?
C47 O5 La1 121.5(3) . . ?
C51 O6 C54 105.6(4) . . ?
C51 O6 La1 127.8(3) . . ?
C54 O6 La1 125.7(3) . . ?
C55 O7 La2 153.1(3) . . ?
C69 O8 La2 156.7(3) . . ?
C83 O9 La2 157.7(3) . . ?
C97 O10 C100 107.5(4) . . ?
C97 O10 La2 128.0(3) . . ?
C100 O10 La2 123.8(3) . . ?
C104 O11 C101 109.1(3) . . ?
C104 O11 La2 124.3(3) . . ?
C101 O11 La2 123.7(3) . . ?
C108 O12 C105 109.2(4) . . ?
C108 O12 La2 125.5(3) . . ?
C105 O12 La2 120.9(3) . . ?
O1 C1 C6 119.3(4) . . ?
O1 C1 C2 121.8(4) . . ?
C6 C1 C2 118.9(4) . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 C7 120.3(4) . . ?
C3 C2 C7 122.1(4) . . ?
C4 C3 C2 123.9(5) . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C11 123.5(5) . . ?
C5 C4 C11 119.8(5) . . ?
C6 C5 C4 121.3(5) . . ?
C5 C6 C1 121.6(5) . . ?
C2 C7 C9 110.6(4) . . ?
C2 C7 C10 112.6(4) . . ?
C9 C7 C10 107.6(4) . . ?
C2 C7 C8 109.9(4) . . ?
C9 C7 C8 109.5(4) . . ?
C10 C7 C8 106.5(4) . . ?
C13 C11 C4 111.0(4) . . ?
C13 C11 C12 107.8(4) . . ?
C4 C11 C12 112.5(4) . . ?
C13 C11 C14 108.0(4) . . ?
C4 C11 C14 109.6(4) . . ?
C12 C11 C14 107.7(4) . . ?
O2 C15 C16 123.0(4) . . ?
O2 C15 C20 118.9(5) . . ?
C16 C15 C20 118.1(5) . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 C21 121.1(4) . . ?
C15 C16 C21 120.9(5) . . ?
C16 C17 C18 124.1(5) . . ?
C19 C18 C17 116.7(5) . . ?
C19 C18 C25 123.0(4) . . ?
C17 C18 C25 120.3(4) . . ?
C18 C19 C20 121.1(4) . . ?
C19 C20 C15 122.1(5) . . ?
C22 C21 C24 107.1(5) . . ?
C22 C21 C23 110.3(5) . . ?
C24 C21 C23 107.3(5) . . ?
C22 C21 C16 110.1(5) . . ?
C24 C21 C16 112.5(4) . . ?
C23 C21 C16 109.6(4) . . ?
C28 C25 C26 109.3(5) . . ?
C28 C25 C27 107.8(4) . . ?
C26 C25 C27 109.3(5) . . ?
C28 C25 C18 112.0(5) . . ?
C26 C25 C18 109.7(4) . . ?
C27 C25 C18 108.7(4) . . ?
O3 C29 C34 118.7(4) . . ?
O3 C29 C30 122.3(4) . . ?
C34 C29 C30 119.0(4) . . ?
C31 C30 C29 116.4(4) . . ?
C31 C30 C35 121.5(4) . . ?
C29 C30 C35 122.1(4) . . ?
C32 C31 C30 125.3(5) . . ?
C33 C32 C31 116.2(4) . . ?
C33 C32 C39 123.0(5) . . ?
C31 C32 C39 120.8(5) . . ?
C32 C33 C34 121.2(5) . . ?
C33 C34 C29 121.9(5) . . ?
C30 C35 C36 109.7(4) . . ?
C30 C35 C38 112.8(4) . . ?
C36 C35 C38 108.4(5) . . ?
C30 C35 C37 110.2(4) . . ?
C36 C35 C37 108.8(4) . . ?
C38 C35 C37 106.9(4) . . ?
C41 C39 C42 109.3(6) . . ?
C41 C39 C40 109.0(5) . . ?
C42 C39 C40 106.0(5) . . ?
C41 C39 C32 110.0(5) . . ?
C42 C39 C32 110.5(4) . . ?
C40 C39 C32 111.9(5) . . ?
O4 C43 C44 106.0(4) . . ?
C43 C44 C45 104.7(4) . . ?
C46 C45 C44 105.0(4) . . ?
O4 C46 C45 104.1(4) . . ?
O5 C47 C48 106.0(5) . . ?
C47 C48 C49 104.1(6) . . ?
C48 C49 C50 103.9(5) . . ?
O5 C50 C49 105.1(5) . . ?
O6 C51 C52 105.5(4) . . ?
C53 C52 C51 104.5(4) . . ?
C54 C53 C52 104.9(4) . . ?
O6 C54 C53 103.7(5) . . ?
O7 C55 C60 119.5(4) . . ?
O7 C55 C56 123.3(4) . . ?
C60 C55 C56 117.2(4) . . ?
C57 C56 C55 119.0(4) . . ?
C57 C56 C61 120.3(4) . . ?
C55 C56 C61 120.6(4) . . ?
C56 C57 C58 123.8(5) . . ?
C59 C58 C57 116.5(4) . . ?
C59 C58 C65 120.2(4) . . ?
C57 C58 C65 123.3(4) . . ?
C60 C59 C58 120.6(5) . . ?
C59 C60 C55 123.0(5) . . ?
C63 C61 C64 108.0(4) . . ?
C63 C61 C56 110.9(4) . . ?
C64 C61 C56 112.8(4) . . ?
C63 C61 C62 109.8(4) . . ?
C64 C61 C62 106.2(4) . . ?
C56 C61 C62 109.0(4) . . ?
C66 C65 C58 110.0(4) . . ?
C66 C65 C67 108.3(4) . . ?
C58 C65 C67 112.5(4) . . ?
C66 C65 C68 109.0(4) . . ?
C58 C65 C68 109.7(4) . . ?
C67 C65 C68 107.1(4) . . ?
O8 C69 C74 119.2(5) . . ?
O8 C69 C70 123.4(4) . . ?
C74 C69 C70 117.3(5) . . ?
C71 C70 C69 117.7(4) . . ?
C71 C70 C75 120.8(4) . . ?
C69 C70 C75 121.5(4) . . ?
C70 C71 C72 125.0(5) . . ?
C73 C72 C71 117.0(5) . . ?
C73 C72 C79 121.9(4) . . ?
C71 C72 C79 121.1(4) . . ?
C72 C73 C74 119.5(4) . . ?
C73 C74 C69 123.4(5) . . ?
C78 C75 C77 110.6(4) . . ?
C78 C75 C76 106.8(4) . . ?
C77 C75 C76 107.7(4) . . ?
C78 C75 C70 109.4(4) . . ?
C77 C75 C70 109.3(4) . . ?
C76 C75 C70 113.1(4) . . ?
C80 C79 C82 108.4(4) . . ?
C80 C79 C72 112.9(4) . . ?
C82 C79 C72 109.0(4) . . ?
C80 C79 C81 108.1(4) . . ?
C82 C79 C81 108.8(4) . . ?
C72 C79 C81 109.5(4) . . ?
O9 C83 C88 119.8(4) . . ?
O9 C83 C84 123.1(4) . . ?
C88 C83 C84 117.1(4) . . ?
C85 C84 C83 118.1(4) . . ?
C85 C84 C89 120.5(4) . . ?
C83 C84 C89 121.4(4) . . ?
C86 C85 C84 124.2(5) . . ?
C85 C86 C87 116.9(4) . . ?
C85 C86 C93 122.8(5) . . ?
C87 C86 C93 120.3(5) . . ?
C88 C87 C86 119.8(5) . . ?
C87 C88 C83 123.9(5) . . ?
C91 C89 C84 112.8(4) . . ?
C91 C89 C90 108.2(4) . . ?
C84 C89 C90 110.5(4) . . ?
C91 C89 C92 107.4(4) . . ?
C84 C89 C92 108.2(4) . . ?
C90 C89 C92 109.7(4) . . ?
C94 C93 C95B 134.4(8) . . ?
C94 C93 C96 110.4(7) . . ?
C95B C93 C96 66.5(9) . . ?
C94 C93 C86 110.7(6) . . ?
C95B C93 C86 112.6(7) . . ?
C96 C93 C86 110.3(5) . . ?
C94 C93 C95 108.0(7) . . ?
C95B C93 C95 41.2(8) . . ?
C96 C93 C95 105.3(7) . . ?
C86 C93 C95 112.0(5) . . ?
C94 C93 C96B 63.0(9) . . ?
C95B C93 C96B 109.9(11) . . ?
C96 C93 C96B 49.7(8) . . ?
C86 C93 C96B 113.8(7) . . ?
C95 C93 C96B 133.3(8) . . ?
C94 C93 C94B 43.4(8) . . ?
C95B C93 C94B 109.1(11) . . ?
C96 C93 C94B 141.4(8) . . ?
C86 C93 C94B 106.6(7) . . ?
C95 C93 C94B 70.2(9) . . ?
C96B C93 C94B 104.4(11) . . ?
C98 C97 O10 109.5(5) . . ?
C97 C98 C99 105.7(5) . . ?
C100 C99 C98 103.2(5) . . ?
O10 C100 C99 105.1(4) . . ?
O11 C101 C102 106.1(4) . . ?
C101 C102 C103 103.0(4) . . ?
C104 C103 C102 101.9(4) . . ?
O11 C104 C103 105.8(4) . . ?
C106 C105 O12 104.0(13) . . ?
C105 C106 C107 107.0(18) . . ?
C108 C107 C106 100.7(11) . . ?
O12 C108 C107 107.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.781
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.781
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.112

# Attachment '- JOSH02.CIF'

data_josh02
_database_code_depnum_ccdc_archive 'CCDC 767723'
#TrackingRef '- JOSH02.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H87 O6 Pr'
_chemical_formula_sum            'C54 H87 O6 Pr'
_chemical_formula_weight         973.15

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   19.575(4)
_cell_length_b                   28.185(6)
_cell_length_c                   19.489(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.19(3)
_cell_angle_gamma                90.00
_cell_volume                     10736(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.1

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4144
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KAPPA CCD'
_diffrn_measurement_method       'thin slice phi and omeg scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            112224
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         27.50
_reflns_number_total             24565
_reflns_number_gt                15392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'DENZO-SMN and Scalepack'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Relatively large ratio of ADP max/min for carbon atoms, due to the contrast
between rigid aromatic carbons and the carbons of the freely rotating
tert-butyl groups. Restraints not applied as this would not reflect the
true nature of the atoms.
Potential solvent accessible voids are not large enough to accommodate THF.
Water would decompose compound.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(0.60(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0805P)^2^+0.0000sin\q/\l]
where P = 0.33330Fo^2^ + 0.66670Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24565
_refine_ls_number_parameters     1175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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
Pr1 Pr 0.275016(14) 0.328760(9) 0.976778(13) 0.02173(8) Uani 1 1 d . . .
Pr2 Pr 0.246352(13) 0.581300(8) 0.478194(13) 0.01921(8) Uani 1 1 d . B .
O1 O 0.33407(17) 0.27510(11) 0.92200(16) 0.0289(8) Uani 1 1 d . . .
O2 O 0.25476(19) 0.40561(13) 0.96544(18) 0.0360(9) Uani 1 1 d . . .
O3 O 0.18856(17) 0.29043(12) 1.02086(16) 0.0307(8) Uani 1 1 d . . .
O4 O 0.32372(18) 0.31584(12) 1.09943(16) 0.0315(8) Uani 1 1 d . . .
O5 O 0.39901(17) 0.36269(12) 0.98490(18) 0.0313(8) Uani 1 1 d . . .
O6 O 0.20910(19) 0.32478(12) 0.86168(17) 0.0355(9) Uani 1 1 d . . .
O7 O 0.18486(16) 0.53390(11) 0.40759(16) 0.0266(8) Uani 1 1 d . . .
O8 O 0.23647(17) 0.65651(11) 0.50823(17) 0.0265(8) Uani 1 1 d . . .
O9 O 0.29981(16) 0.54077(11) 0.56421(16) 0.0267(8) Uani 1 1 d . . .
O10 O 0.13928(17) 0.57137(11) 0.54286(17) 0.0291(8) Uani 1 1 d . . .
O11 O 0.36779(17) 0.57441(11) 0.43793(18) 0.0305(8) Uani 1 1 d . . .
O12 O 0.25493(19) 0.62347(11) 0.36195(18) 0.0344(9) Uani 1 1 d . . .
C1 C 0.3786(2) 0.26732(17) 0.8731(2) 0.0246(11) Uani 1 1 d . . .
C2 C 0.4130(2) 0.22358(16) 0.8671(2) 0.0214(10) Uani 1 1 d . . .
C3 C 0.4601(2) 0.22000(16) 0.8156(2) 0.0229(10) Uani 1 1 d . . .
H3 H 0.4846 0.1911 0.8121 0.028 Uiso 1 1 calc R . .
C4 C 0.4731(3) 0.25592(18) 0.7695(2) 0.0275(11) Uani 1 1 d . . .
C5 C 0.4374(3) 0.29770(18) 0.7751(3) 0.0352(13) Uani 1 1 d . . .
H5 H 0.4446 0.3230 0.7441 0.042 Uiso 1 1 calc R . .
C6 C 0.3909(3) 0.30324(17) 0.8258(2) 0.0310(12) Uani 1 1 d . . .
H6 H 0.3667 0.3323 0.8285 0.037 Uiso 1 1 calc R . .
C7 C 0.3980(3) 0.18272(16) 0.9154(2) 0.0233(11) Uani 1 1 d . . .
C8 C 0.4172(3) 0.19616(17) 0.9903(2) 0.0305(12) Uani 1 1 d . . .
H8A H 0.4067 0.1696 1.0205 0.046 Uiso 1 1 calc R . .
H8B H 0.3909 0.2241 1.0030 0.046 Uiso 1 1 calc R . .
H8C H 0.4662 0.2033 0.9954 0.046 Uiso 1 1 calc R . .
C9 C 0.3224(3) 0.16917(17) 0.9074(3) 0.0286(11) Uani 1 1 d . . .
H9A H 0.3113 0.1590 0.8600 0.043 Uiso 1 1 calc R . .
H9B H 0.2943 0.1967 0.9180 0.043 Uiso 1 1 calc R . .
H9C H 0.3132 0.1432 0.9389 0.043 Uiso 1 1 calc R . .
C10 C 0.4398(3) 0.13815(16) 0.8999(3) 0.0325(12) Uani 1 1 d . . .
H10E H 0.4306 0.1289 0.8518 0.049 Uiso 1 1 calc R . .
H10F H 0.4267 0.1122 0.9300 0.049 Uiso 1 1 calc R . .
H10G H 0.4887 0.1449 0.9081 0.049 Uiso 1 1 calc R . .
C11 C 0.5264(3) 0.2513(2) 0.7144(2) 0.0335(13) Uani 1 1 d . . .
C12 C 0.5582(3) 0.2013(2) 0.7121(3) 0.0416(14) Uani 1 1 d . . .
H12A H 0.5915 0.2003 0.6764 0.062 Uiso 1 1 calc R . .
H12B H 0.5221 0.1779 0.7017 0.062 Uiso 1 1 calc R . .
H12C H 0.5813 0.1940 0.7568 0.062 Uiso 1 1 calc R . .
C13 C 0.4936(3) 0.2624(2) 0.6436(3) 0.0398(14) Uani 1 1 d . . .
H13A H 0.5270 0.2572 0.6087 0.060 Uiso 1 1 calc R . .
H13B H 0.4787 0.2956 0.6422 0.060 Uiso 1 1 calc R . .
H13C H 0.4540 0.2416 0.6343 0.060 Uiso 1 1 calc R . .
C14 C 0.5850(3) 0.2870(2) 0.7299(3) 0.0486(16) Uani 1 1 d . . .
H14A H 0.6074 0.2799 0.7749 0.073 Uiso 1 1 calc R . .
H14B H 0.5663 0.3193 0.7302 0.073 Uiso 1 1 calc R . .
H14C H 0.6184 0.2846 0.6945 0.073 Uiso 1 1 calc R . .
C15 C 0.2557(2) 0.44881(16) 0.9368(3) 0.0261(11) Uani 1 1 d . . .
C16 C 0.2334(3) 0.49035(18) 0.9724(2) 0.0294(12) Uani 1 1 d . . .
C17 C 0.2373(3) 0.53336(17) 0.9384(3) 0.0297(12) Uani 1 1 d . . .
H17 H 0.2219 0.5609 0.9611 0.036 Uiso 1 1 calc R . .
C18 C 0.2624(3) 0.53925(18) 0.8729(3) 0.0283(11) Uani 1 1 d . . .
C19 C 0.2843(2) 0.49843(17) 0.8403(3) 0.0275(11) Uani 1 1 d . . .
H19 H 0.3024 0.5006 0.7962 0.033 Uiso 1 1 calc R . .
C20 C 0.2800(3) 0.45528(18) 0.8716(2) 0.0294(12) Uani 1 1 d . . .
H20 H 0.2944 0.4281 0.8475 0.035 Uiso 1 1 calc R . .
C21 C 0.2078(3) 0.48692(18) 1.0453(3) 0.0382(14) Uani 1 1 d . . .
C22 C 0.1431(3) 0.4554(2) 1.0438(3) 0.0522(17) Uani 1 1 d . . .
H22A H 0.1530 0.4247 1.0229 0.078 Uiso 1 1 calc R . .
H22B H 0.1059 0.4711 1.0168 0.078 Uiso 1 1 calc R . .
H22C H 0.1293 0.4504 1.0908 0.078 Uiso 1 1 calc R . .
C23 C 0.2636(3) 0.4657(2) 1.0938(3) 0.0532(18) Uani 1 1 d . . .
H23A H 0.2461 0.4619 1.1396 0.080 Uiso 1 1 calc R . .
H23B H 0.3033 0.4870 1.0966 0.080 Uiso 1 1 calc R . .
H23C H 0.2772 0.4347 1.0764 0.080 Uiso 1 1 calc R . .
C24 C 0.1881(4) 0.53545(19) 1.0741(3) 0.0537(19) Uani 1 1 d . . .
H24A H 0.1728 0.5315 1.1208 0.081 Uiso 1 1 calc R . .
H24B H 0.1509 0.5492 1.0447 0.081 Uiso 1 1 calc R . .
H24C H 0.2279 0.5566 1.0751 0.081 Uiso 1 1 calc R . .
C25 C 0.2651(3) 0.58873(18) 0.8398(3) 0.0323(12) Uani 1 1 d . . .
C26 C 0.3003(4) 0.6233(2) 0.8906(4) 0.064(2) Uani 1 1 d . . .
H26A H 0.3463 0.6116 0.9040 0.096 Uiso 1 1 calc R . .
H26B H 0.2735 0.6259 0.9314 0.096 Uiso 1 1 calc R . .
H26C H 0.3036 0.6545 0.8690 0.096 Uiso 1 1 calc R . .
C27 C 0.1911(3) 0.60584(19) 0.8230(3) 0.0450(15) Uani 1 1 d . . .
H27A H 0.1919 0.6376 0.8027 0.067 Uiso 1 1 calc R . .
H27B H 0.1663 0.6069 0.8654 0.067 Uiso 1 1 calc R . .
H27C H 0.1680 0.5839 0.7904 0.067 Uiso 1 1 calc R . .
C28 C 0.3013(3) 0.5886(2) 0.7731(3) 0.0533(18) Uani 1 1 d . . .
H28A H 0.3485 0.5777 0.7818 0.080 Uiso 1 1 calc R . .
H28B H 0.3015 0.6208 0.7542 0.080 Uiso 1 1 calc R . .
H28C H 0.2773 0.5673 0.7402 0.080 Uiso 1 1 calc R . .
C29 C 0.1381(2) 0.28517(18) 1.0661(2) 0.0257(11) Uani 1 1 d . . .
C30 C 0.1024(2) 0.24191(16) 1.0727(2) 0.0237(10) Uani 1 1 d . . .
C31 C 0.0515(2) 0.24138(17) 1.1207(2) 0.0242(10) Uani 1 1 d . . .
H31 H 0.0269 0.2127 1.1259 0.029 Uiso 1 1 calc R . .
C32 C 0.0345(2) 0.28007(17) 1.1614(2) 0.0259(11) Uani 1 1 d . . .
C33 C 0.0713(3) 0.32148(17) 1.1531(3) 0.0301(12) Uani 1 1 d . . .
H33 H 0.0613 0.3488 1.1793 0.036 Uiso 1 1 calc R . .
C34 C 0.1228(3) 0.32344(16) 1.1068(3) 0.0283(12) Uani 1 1 d . . .
H34 H 0.1482 0.3520 1.1030 0.034 Uiso 1 1 calc R . .
C35 C 0.1184(3) 0.19743(17) 1.0304(3) 0.0287(11) Uani 1 1 d . . .
C36 C 0.1933(3) 0.18254(19) 1.0474(3) 0.0369(13) Uani 1 1 d . . .
H36A H 0.2025 0.1525 1.0243 0.055 Uiso 1 1 calc R . .
H36B H 0.2008 0.1785 1.0972 0.055 Uiso 1 1 calc R . .
H36C H 0.2241 0.2071 1.0316 0.055 Uiso 1 1 calc R . .
C37 C 0.1077(3) 0.20745(18) 0.9527(2) 0.0340(13) Uani 1 1 d . . .
H37A H 0.0590 0.2132 0.9412 0.051 Uiso 1 1 calc R . .
H37B H 0.1230 0.1800 0.9268 0.051 Uiso 1 1 calc R . .
H37C H 0.1342 0.2355 0.9409 0.051 Uiso 1 1 calc R . .
C38 C 0.0729(3) 0.15451(17) 1.0474(3) 0.0365(13) Uani 1 1 d . . .
H38A H 0.0246 0.1628 1.0378 0.055 Uiso 1 1 calc R . .
H38B H 0.0805 0.1462 1.0960 0.055 Uiso 1 1 calc R . .
H38C H 0.0846 0.1274 1.0189 0.055 Uiso 1 1 calc R . .
C39 C -0.0223(3) 0.27554(18) 1.2117(3) 0.0317(12) Uani 1 1 d . . .
C40 C -0.0362(4) 0.3220(2) 1.2469(4) 0.076(3) Uani 1 1 d . . .
H40A H -0.0733 0.3177 1.2780 0.114 Uiso 1 1 calc R . .
H40B H -0.0495 0.3460 1.2123 0.114 Uiso 1 1 calc R . .
H40C H 0.0052 0.3324 1.2732 0.114 Uiso 1 1 calc R . .
C41 C -0.0046(4) 0.2378(3) 1.2655(4) 0.105(4) Uani 1 1 d . . .
H41A H -0.0415 0.2354 1.2972 0.157 Uiso 1 1 calc R . .
H41B H 0.0381 0.2464 1.2911 0.157 Uiso 1 1 calc R . .
H41C H 0.0012 0.2071 1.2428 0.157 Uiso 1 1 calc R . .
C42 C -0.0901(3) 0.2621(2) 1.1739(3) 0.062(2) Uani 1 1 d . . .
H42A H -0.0849 0.2319 1.1500 0.093 Uiso 1 1 calc R . .
H42B H -0.1033 0.2869 1.1404 0.093 Uiso 1 1 calc R . .
H42C H -0.1257 0.2590 1.2071 0.093 Uiso 1 1 calc R . .
C43 C 0.3006(3) 0.27923(17) 1.1459(2) 0.0286(11) Uani 1 1 d . . .
H43A H 0.3353 0.2537 1.1519 0.034 Uiso 1 1 calc R . .
H43B H 0.2570 0.2651 1.1277 0.034 Uiso 1 1 calc R . .
C44 C 0.2910(3) 0.3042(2) 1.2135(3) 0.0398(14) Uani 1 1 d . . .
H44A H 0.3160 0.2874 1.2519 0.048 Uiso 1 1 calc R . .
H44B H 0.2419 0.3058 1.2231 0.048 Uiso 1 1 calc R . .
C45 C 0.3202(3) 0.35388(19) 1.2044(3) 0.0459(16) Uani 1 1 d . . .
H45A H 0.2830 0.3775 1.1975 0.055 Uiso 1 1 calc R . .
H45B H 0.3499 0.3632 1.2449 0.055 Uiso 1 1 calc R . .
C46 C 0.3601(3) 0.35007(18) 1.1426(3) 0.0338(12) Uani 1 1 d . . .
H46A H 0.3624 0.3811 1.1190 0.041 Uiso 1 1 calc R . .
H46B H 0.4072 0.3391 1.1549 0.041 Uiso 1 1 calc R . .
C47 C 0.4580(3) 0.33203(19) 0.9969(3) 0.0389(14) Uani 1 1 d . . .
H47A H 0.4695 0.3159 0.9539 0.047 Uiso 1 1 calc R . .
H47B H 0.4490 0.3077 1.0319 0.047 Uiso 1 1 calc R . .
C48 C 0.5145(4) 0.3638(2) 1.0216(4) 0.065(2) Uani 1 1 d . . .
H48A H 0.5594 0.3508 1.0102 0.078 Uiso 1 1 calc R . .
H48B H 0.5142 0.3685 1.0719 0.078 Uiso 1 1 calc R . .
C49 C 0.4997(3) 0.4094(2) 0.9841(3) 0.0580(19) Uani 1 1 d . . .
H49A H 0.5186 0.4089 0.9381 0.070 Uiso 1 1 calc R . .
H49B H 0.5191 0.4368 1.0103 0.070 Uiso 1 1 calc R . .
C50 C 0.4220(3) 0.41142(19) 0.9786(3) 0.0459(15) Uani 1 1 d . . .
H50A H 0.4048 0.4312 1.0158 0.055 Uiso 1 1 calc R . .
H50B H 0.4056 0.4250 0.9338 0.055 Uiso 1 1 calc R . .
C51 C 0.1570(3) 0.3565(2) 0.8356(3) 0.0408(14) Uani 1 1 d . . .
H51A H 0.1688 0.3897 0.8476 0.049 Uiso 1 1 calc R . .
H51B H 0.1124 0.3486 0.8545 0.049 Uiso 1 1 calc R . .
C52 C 0.1541(3) 0.3493(2) 0.7586(3) 0.0451(15) Uani 1 1 d . . .
H52A H 0.1773 0.3757 0.7357 0.054 Uiso 1 1 calc R . .
H52B H 0.1061 0.3476 0.7399 0.054 Uiso 1 1 calc R . .
C53 C 0.1909(3) 0.30280(19) 0.7478(3) 0.0421(14) Uani 1 1 d . . .
H53A H 0.1622 0.2810 0.7186 0.051 Uiso 1 1 calc R . .
H53B H 0.2347 0.3082 0.7260 0.051 Uiso 1 1 calc R . .
C54 C 0.2029(3) 0.28322(19) 0.8182(3) 0.0407(14) Uani 1 1 d . . .
H54A H 0.1641 0.2631 0.8309 0.049 Uiso 1 1 calc R . .
H54B H 0.2454 0.2641 0.8218 0.049 Uiso 1 1 calc R . .
C55 C 0.1355(2) 0.52732(16) 0.3575(2) 0.0225(10) Uani 1 1 d . . .
C56 C 0.1292(2) 0.48491(15) 0.3200(2) 0.0197(10) Uani 1 1 d . . .
C57 C 0.0767(2) 0.48140(15) 0.2683(2) 0.0194(10) Uani 1 1 d . . .
H57 H 0.0737 0.4530 0.2419 0.023 Uiso 1 1 calc R . .
C58 C 0.0288(2) 0.51685(16) 0.2531(2) 0.0241(11) Uani 1 1 d . . .
C59 C 0.0355(2) 0.55879(17) 0.2913(3) 0.0320(12) Uani 1 1 d . . .
H59 H 0.0045 0.5842 0.2822 0.038 Uiso 1 1 calc R . .
C60 C 0.0873(3) 0.56330(17) 0.3423(3) 0.0336(13) Uani 1 1 d . . .
H60 H 0.0904 0.5919 0.3680 0.040 Uiso 1 1 calc R . .
C61 C 0.1783(2) 0.44299(15) 0.3358(2) 0.0217(10) Uani 1 1 d . . .
C62 C 0.1701(3) 0.42679(17) 0.4103(2) 0.0293(12) Uani 1 1 d . . .
H62A H 0.1814 0.4531 0.4418 0.044 Uiso 1 1 calc R . .
H62B H 0.2010 0.4001 0.4211 0.044 Uiso 1 1 calc R . .
H62C H 0.1228 0.4168 0.4156 0.044 Uiso 1 1 calc R . .
C63 C 0.2526(2) 0.45710(16) 0.3253(3) 0.0256(11) Uani 1 1 d . . .
H63A H 0.2568 0.4670 0.2775 0.038 Uiso 1 1 calc R . .
H63B H 0.2826 0.4299 0.3355 0.038 Uiso 1 1 calc R . .
H63C H 0.2657 0.4834 0.3561 0.038 Uiso 1 1 calc R . .
C64 C 0.1615(3) 0.39961(16) 0.2890(3) 0.0298(12) Uani 1 1 d . . .
H64A H 0.1142 0.3896 0.2945 0.045 Uiso 1 1 calc R . .
H64B H 0.1927 0.3735 0.3019 0.045 Uiso 1 1 calc R . .
H64C H 0.1671 0.4083 0.2409 0.045 Uiso 1 1 calc R . .
C65 C -0.0293(3) 0.51153(18) 0.1974(3) 0.0311(12) Uani 1 1 d . . .
C66 C -0.0980(3) 0.51715(19) 0.2299(3) 0.0401(14) Uani 1 1 d . . .
H66A H -0.0997 0.5481 0.2528 0.060 Uiso 1 1 calc R . .
H66B H -0.1034 0.4919 0.2637 0.060 Uiso 1 1 calc R . .
H66C H -0.1351 0.5152 0.1942 0.060 Uiso 1 1 calc R . .
C67 C -0.0290(3) 0.46356(18) 0.1611(3) 0.0353(13) Uani 1 1 d . . .
H67A H -0.0332 0.4381 0.1950 0.053 Uiso 1 1 calc R . .
H67B H 0.0139 0.4598 0.1382 0.053 Uiso 1 1 calc R . .
H67C H -0.0676 0.4619 0.1269 0.053 Uiso 1 1 calc R . .
C68 C -0.0231(3) 0.55063(19) 0.1416(3) 0.0432(15) Uani 1 1 d . . .
H68A H -0.0605 0.5471 0.1063 0.065 Uiso 1 1 calc R . .
H68B H 0.0208 0.5474 0.1203 0.065 Uiso 1 1 calc R . .
H68C H -0.0258 0.5820 0.1629 0.065 Uiso 1 1 calc R . .
C69 C 0.2020(3) 0.69688(15) 0.5179(2) 0.0232(10) Uani 1 1 d . . .
C70 C 0.2352(2) 0.74006(16) 0.5384(2) 0.0210(10) Uani 1 1 d . . .
C71 C 0.1938(2) 0.77932(16) 0.5457(2) 0.0250(11) Uani 1 1 d . . .
H71 H 0.2158 0.8083 0.5585 0.030 Uiso 1 1 calc R . .
C72 C 0.1228(2) 0.78018(16) 0.5361(2) 0.0235(10) Uani 1 1 d . . .
C73 C 0.0915(3) 0.73757(16) 0.5158(3) 0.0280(11) Uani 1 1 d . . .
H73 H 0.0433 0.7362 0.5078 0.034 Uiso 1 1 calc R . .
C74 C 0.1310(3) 0.69680(17) 0.5069(2) 0.0278(11) Uani 1 1 d . . .
H74 H 0.1086 0.6682 0.4930 0.033 Uiso 1 1 calc R . .
C75 C 0.3131(2) 0.74287(17) 0.5509(3) 0.0266(11) Uani 1 1 d . . .
C76 C 0.3372(3) 0.79213(18) 0.5759(3) 0.0361(13) Uani 1 1 d . . .
H76A H 0.3869 0.7917 0.5854 0.054 Uiso 1 1 calc R . .
H76B H 0.3147 0.8003 0.6180 0.054 Uiso 1 1 calc R . .
H76C H 0.3255 0.8157 0.5403 0.054 Uiso 1 1 calc R . .
C77 C 0.3373(3) 0.70691(18) 0.6068(3) 0.0374(13) Uani 1 1 d . . .
H77A H 0.3254 0.6747 0.5914 0.056 Uiso 1 1 calc R . .
H77B H 0.3148 0.7138 0.6494 0.056 Uiso 1 1 calc R . .
H77C H 0.3870 0.7094 0.6152 0.056 Uiso 1 1 calc R . .
C78 C 0.3482(3) 0.7323(2) 0.4845(3) 0.0421(14) Uani 1 1 d . . .
H78A H 0.3978 0.7304 0.4942 0.063 Uiso 1 1 calc R . .
H78B H 0.3379 0.7576 0.4511 0.063 Uiso 1 1 calc R . .
H78C H 0.3315 0.7019 0.4655 0.063 Uiso 1 1 calc R . .
C79 C 0.0822(3) 0.82632(16) 0.5448(3) 0.0265(11) Uani 1 1 d . . .
C80 C 0.0054(3) 0.81798(18) 0.5460(3) 0.0365(13) Uani 1 1 d . . .
H80A H -0.0178 0.8482 0.5534 0.055 Uiso 1 1 calc R . .
H80B H -0.0039 0.7960 0.5833 0.055 Uiso 1 1 calc R . .
H80C H -0.0116 0.8043 0.5020 0.055 Uiso 1 1 calc R . .
C81 C 0.1064(3) 0.85054(18) 0.6127(3) 0.0345(13) Uani 1 1 d . . .
H81A H 0.0800 0.8796 0.6187 0.052 Uiso 1 1 calc R . .
H81B H 0.1551 0.8584 0.6116 0.052 Uiso 1 1 calc R . .
H81C H 0.0996 0.8290 0.6512 0.052 Uiso 1 1 calc R . .
C82 C 0.0951(3) 0.85992(17) 0.4847(3) 0.0364(13) Uani 1 1 d . . .
H82A H 0.0788 0.8450 0.4414 0.055 Uiso 1 1 calc R . .
H82B H 0.1442 0.8664 0.4837 0.055 Uiso 1 1 calc R . .
H82C H 0.0704 0.8897 0.4908 0.055 Uiso 1 1 calc R . .
C83 C 0.3489(2) 0.53092(16) 0.6128(2) 0.0219(10) Uani 1 1 d . . .
C84 C 0.3545(2) 0.48651(15) 0.6469(2) 0.0208(10) Uani 1 1 d . . .
C85 C 0.4066(2) 0.48104(16) 0.6982(2) 0.0231(10) Uani 1 1 d . . .
H85 H 0.4095 0.4516 0.7219 0.028 Uiso 1 1 calc R . .
C86 C 0.4548(2) 0.51597(17) 0.7172(2) 0.0236(10) Uani 1 1 d . A .
C87 C 0.4491(3) 0.55852(17) 0.6816(2) 0.0292(12) Uani 1 1 d . . .
H87 H 0.4808 0.5833 0.6926 0.035 Uiso 1 1 calc R . .
C88 C 0.3983(3) 0.56558(17) 0.6304(2) 0.0269(11) Uani 1 1 d . . .
H88 H 0.3967 0.5949 0.6064 0.032 Uiso 1 1 calc R . .
C89 C 0.3055(2) 0.44547(16) 0.6269(2) 0.0244(11) Uani 1 1 d . . .
C90 C 0.2316(2) 0.45938(18) 0.6389(3) 0.0330(12) Uani 1 1 d . . .
H90A H 0.2262 0.4635 0.6882 0.050 Uiso 1 1 calc R . .
H90B H 0.2006 0.4344 0.6212 0.050 Uiso 1 1 calc R . .
H90C H 0.2205 0.4892 0.6149 0.050 Uiso 1 1 calc R . .
C91 C 0.3213(3) 0.40049(16) 0.6697(3) 0.0342(13) Uani 1 1 d . . .
H91A H 0.3683 0.3903 0.6632 0.051 Uiso 1 1 calc R . .
H91B H 0.2895 0.3752 0.6547 0.051 Uiso 1 1 calc R . .
H91C H 0.3160 0.4073 0.7184 0.051 Uiso 1 1 calc R . .
C92 C 0.3133(3) 0.43279(17) 0.5511(2) 0.0294(12) Uani 1 1 d . . .
H92A H 0.3019 0.4605 0.5223 0.044 Uiso 1 1 calc R . .
H92B H 0.2824 0.4066 0.5379 0.044 Uiso 1 1 calc R . .
H92C H 0.3606 0.4232 0.5446 0.044 Uiso 1 1 calc R . .
C93 C 0.5093(3) 0.50866(19) 0.7758(3) 0.0312(12) Uani 1 1 d . . .
C94 C 0.4990(6) 0.5434(5) 0.8330(5) 0.064(4) Uani 0.615(10) 1 d P A 1
H94A H 0.4582 0.5346 0.8570 0.095 Uiso 0.615(10) 1 calc PR A 1
H94B H 0.4930 0.5754 0.8137 0.095 Uiso 0.615(10) 1 calc PR A 1
H94C H 0.5391 0.5430 0.8654 0.095 Uiso 0.615(10) 1 calc PR A 1
C94B C 0.4724(10) 0.5064(8) 0.8434(8) 0.058(6) Uani 0.385(10) 1 d P A 2
H94D H 0.4385 0.4807 0.8408 0.087 Uiso 0.385(10) 1 calc PR A 2
H94E H 0.4492 0.5366 0.8509 0.087 Uiso 0.385(10) 1 calc PR A 2
H94F H 0.5058 0.5003 0.8817 0.087 Uiso 0.385(10) 1 calc PR A 2
C95 C 0.5084(6) 0.4582(4) 0.8055(5) 0.053(3) Uani 0.615(10) 1 d P A 1
H95A H 0.5134 0.4351 0.7685 0.079 Uiso 0.615(10) 1 calc PR A 1
H95B H 0.4649 0.4528 0.8269 0.079 Uiso 0.615(10) 1 calc PR A 1
H95C H 0.5463 0.4545 0.8401 0.079 Uiso 0.615(10) 1 calc PR A 1
C95B C 0.5483(9) 0.4621(6) 0.7696(10) 0.053(5) Uani 0.385(10) 1 d P A 2
H95D H 0.5852 0.4606 0.8056 0.079 Uiso 0.385(10) 1 calc PR A 2
H95E H 0.5678 0.4605 0.7244 0.079 Uiso 0.385(10) 1 calc PR A 2
H95F H 0.5169 0.4354 0.7747 0.079 Uiso 0.385(10) 1 calc PR A 2
C96 C 0.5813(5) 0.5142(4) 0.7477(5) 0.045(3) Uani 0.615(10) 1 d P A 1
H96A H 0.6160 0.5119 0.7858 0.068 Uiso 0.615(10) 1 calc PR A 1
H96B H 0.5847 0.5452 0.7254 0.068 Uiso 0.615(10) 1 calc PR A 1
H96C H 0.5887 0.4890 0.7143 0.068 Uiso 0.615(10) 1 calc PR A 1
C96B C 0.5628(8) 0.5496(7) 0.7817(9) 0.056(6) Uani 0.385(10) 1 d P A 2
H96D H 0.5983 0.5418 0.8174 0.083 Uiso 0.385(10) 1 calc PR A 2
H96E H 0.5399 0.5791 0.7939 0.083 Uiso 0.385(10) 1 calc PR A 2
H96F H 0.5837 0.5536 0.7376 0.083 Uiso 0.385(10) 1 calc PR A 2
C97 C 0.0829(3) 0.5384(2) 0.5296(3) 0.0532(18) Uani 1 1 d . . .
H97A H 0.0588 0.5461 0.4850 0.064 Uiso 1 1 calc R . .
H97B H 0.1009 0.5057 0.5271 0.064 Uiso 1 1 calc R . .
C98 C 0.0367(4) 0.5415(2) 0.5830(4) 0.067(2) Uani 1 1 d . . .
H98A H 0.0411 0.5135 0.6136 0.080 Uiso 1 1 calc R . .
H98B H -0.0111 0.5434 0.5637 0.080 Uiso 1 1 calc R . .
C99 C 0.0563(3) 0.5864(2) 0.6220(3) 0.0470(16) Uani 1 1 d . . .
H99A H 0.0306 0.6141 0.6031 0.056 Uiso 1 1 calc R . .
H99B H 0.0481 0.5831 0.6715 0.056 Uiso 1 1 calc R . .
C100 C 0.1319(3) 0.59094(19) 0.6110(3) 0.0327(12) Uani 1 1 d . . .
H10A H 0.1464 0.6246 0.6129 0.039 Uiso 1 1 calc R . .
H10B H 0.1594 0.5728 0.6461 0.039 Uiso 1 1 calc R . .
C101 C 0.4089(2) 0.53109(17) 0.4437(3) 0.0297(12) Uani 1 1 d . . .
H10C H 0.3974 0.5096 0.4045 0.036 Uiso 1 1 calc R . .
H10D H 0.4005 0.5142 0.4869 0.036 Uiso 1 1 calc R . .
C102 C 0.4821(2) 0.54645(17) 0.4431(3) 0.0313(12) Uani 1 1 d . . .
H10J H 0.5098 0.5230 0.4189 0.038 Uiso 1 1 calc R . .
H10K H 0.5022 0.5508 0.4904 0.038 Uiso 1 1 calc R . .
C103 C 0.4781(3) 0.59354(17) 0.4045(3) 0.0340(13) Uani 1 1 d . . .
H10L H 0.5180 0.6139 0.4170 0.041 Uiso 1 1 calc R . .
H10M H 0.4751 0.5886 0.3541 0.041 Uiso 1 1 calc R . .
C104 C 0.4133(3) 0.61439(17) 0.4289(3) 0.0353(13) Uani 1 1 d . . .
H10H H 0.4223 0.6314 0.4729 0.042 Uiso 1 1 calc R . .
H10I H 0.3929 0.6369 0.3945 0.042 Uiso 1 1 calc R . .
C105 C 0.2718(3) 0.5974(2) 0.3008(3) 0.0475(16) Uani 0.60 1 d P B 1
H10P H 0.3217 0.5984 0.2949 0.057 Uiso 0.60 1 calc PR B 1
H10Q H 0.2574 0.5638 0.3041 0.057 Uiso 0.60 1 calc PR B 1
C106 C 0.2355(9) 0.6203(6) 0.2447(9) 0.059(5) Uani 0.60 1 d P B 1
H10S H 0.1925 0.6031 0.2325 0.071 Uiso 0.60 1 calc PR B 1
H10R H 0.2636 0.6207 0.2040 0.071 Uiso 0.60 1 calc PR B 1
C107 C 0.2201(4) 0.6696(2) 0.2659(3) 0.065(2) Uani 0.60 1 d P B 1
H10U H 0.2536 0.6922 0.2484 0.078 Uiso 0.60 1 calc PR B 1
H11A H 0.1735 0.6791 0.2487 0.078 Uiso 0.60 1 calc PR B 1
C108 C 0.2251(3) 0.66804(18) 0.3410(3) 0.0390(14) Uani 1 1 d . B .
H10N H 0.2539 0.6945 0.3593 0.047 Uiso 1 1 calc R C 1
H10O H 0.1791 0.6712 0.3592 0.047 Uiso 1 1 calc R C 1
C109 C 0.2679(11) 0.6324(8) 0.2406(11) 0.035(5) Uani 0.40 1 d P B 2
H10W H 0.3134 0.6460 0.2324 0.042 Uiso 0.40 1 calc PR B 2
H10V H 0.2489 0.6172 0.1979 0.042 Uiso 0.40 1 calc PR B 2
C110 C 0.2201(4) 0.6696(2) 0.2659(3) 0.065(2) Uani 0.40 1 d P B 2
H10T H 0.2332 0.7014 0.2495 0.078 Uiso 0.40 1 calc PR B 2
H11B H 0.1725 0.6630 0.2486 0.078 Uiso 0.40 1 calc PR B 2
C111 C 0.2718(3) 0.5974(2) 0.3008(3) 0.0475(16) Uani 0.40 1 d P B 2
H11C H 0.2391 0.5710 0.2920 0.057 Uiso 0.40 1 calc PR B 2
H11D H 0.3185 0.5839 0.3069 0.057 Uiso 0.40 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pr1 0.02444(16) 0.02238(14) 0.01870(14) -0.00033(11) 0.00396(10) 0.00474(11)
Pr2 0.01789(14) 0.01766(13) 0.02207(15) -0.00143(11) 0.00099(10) -0.00002(10)
O1 0.033(2) 0.0289(19) 0.0258(19) -0.0023(15) 0.0070(15) 0.0075(15)
O2 0.039(2) 0.037(2) 0.032(2) 0.0047(17) 0.0020(17) 0.0099(17)
O3 0.030(2) 0.040(2) 0.0226(18) 0.0002(16) 0.0080(15) 0.0004(16)
O4 0.039(2) 0.036(2) 0.0192(18) -0.0005(16) 0.0005(15) -0.0067(16)
O5 0.024(2) 0.0311(19) 0.039(2) 0.0036(17) 0.0017(16) 0.0009(15)
O6 0.041(2) 0.039(2) 0.0254(19) -0.0063(17) -0.0024(16) 0.0159(17)
O7 0.0196(18) 0.0318(19) 0.0284(19) -0.0096(15) 0.0026(14) -0.0011(14)
O8 0.033(2) 0.0175(16) 0.0292(19) -0.0036(15) 0.0015(15) 0.0021(14)
O9 0.0235(19) 0.0276(18) 0.0290(19) 0.0045(15) 0.0029(15) -0.0008(14)
O10 0.030(2) 0.0329(19) 0.0251(19) -0.0126(16) 0.0117(15) -0.0071(15)
O11 0.0203(19) 0.0274(18) 0.045(2) 0.0100(16) 0.0093(16) 0.0054(14)
O12 0.050(3) 0.0290(19) 0.025(2) 0.0031(16) 0.0061(17) 0.0126(16)
C1 0.024(3) 0.031(3) 0.019(2) -0.003(2) 0.002(2) 0.003(2)
C2 0.021(3) 0.025(2) 0.018(2) -0.005(2) -0.0009(19) -0.0008(19)
C3 0.024(3) 0.024(2) 0.021(2) -0.004(2) -0.0021(19) 0.0071(19)
C4 0.027(3) 0.037(3) 0.019(3) 0.002(2) 0.006(2) 0.000(2)
C5 0.050(4) 0.032(3) 0.025(3) 0.010(2) 0.008(2) -0.001(2)
C6 0.043(3) 0.022(3) 0.028(3) 0.004(2) 0.002(2) 0.012(2)
C7 0.029(3) 0.025(2) 0.016(2) 0.000(2) 0.002(2) 0.003(2)
C8 0.040(3) 0.029(3) 0.022(3) 0.007(2) 0.002(2) 0.005(2)
C9 0.033(3) 0.028(3) 0.026(3) 0.000(2) 0.006(2) -0.007(2)
C10 0.040(3) 0.024(3) 0.034(3) 0.006(2) 0.006(2) 0.005(2)
C11 0.028(3) 0.057(4) 0.016(2) 0.004(2) 0.003(2) -0.004(2)
C12 0.028(3) 0.065(4) 0.033(3) -0.004(3) 0.015(2) 0.009(3)
C13 0.035(3) 0.062(4) 0.024(3) 0.000(3) 0.009(2) -0.007(3)
C14 0.037(4) 0.074(4) 0.035(3) 0.009(3) 0.002(3) -0.017(3)
C15 0.024(3) 0.020(2) 0.034(3) 0.003(2) 0.002(2) 0.0063(19)
C16 0.033(3) 0.031(3) 0.024(3) 0.004(2) 0.002(2) 0.008(2)
C17 0.032(3) 0.027(3) 0.030(3) -0.002(2) 0.003(2) 0.014(2)
C18 0.024(3) 0.034(3) 0.027(3) -0.002(2) 0.004(2) 0.004(2)
C19 0.027(3) 0.033(3) 0.023(3) 0.001(2) 0.006(2) 0.002(2)
C20 0.034(3) 0.032(3) 0.023(3) -0.010(2) 0.006(2) 0.009(2)
C21 0.065(4) 0.025(3) 0.025(3) 0.010(2) 0.014(3) 0.022(3)
C22 0.071(5) 0.043(4) 0.046(4) 0.013(3) 0.028(3) 0.014(3)
C23 0.080(5) 0.054(4) 0.026(3) 0.003(3) 0.007(3) 0.027(3)
C24 0.092(6) 0.036(3) 0.035(3) 0.006(3) 0.023(3) 0.030(3)
C25 0.035(3) 0.032(3) 0.031(3) 0.000(2) 0.005(2) -0.001(2)
C26 0.080(6) 0.051(4) 0.060(5) 0.001(3) -0.008(4) -0.025(4)
C27 0.048(4) 0.033(3) 0.055(4) 0.005(3) 0.010(3) 0.007(3)
C28 0.060(5) 0.048(4) 0.054(4) 0.021(3) 0.022(3) 0.007(3)
C29 0.022(3) 0.036(3) 0.019(2) 0.004(2) -0.0023(19) 0.004(2)
C30 0.022(3) 0.027(3) 0.022(3) 0.000(2) -0.004(2) 0.006(2)
C31 0.020(3) 0.029(3) 0.024(3) 0.005(2) 0.001(2) 0.000(2)
C32 0.025(3) 0.030(3) 0.022(3) 0.001(2) -0.002(2) 0.003(2)
C33 0.032(3) 0.033(3) 0.025(3) -0.010(2) 0.000(2) 0.002(2)
C34 0.033(3) 0.023(3) 0.028(3) -0.006(2) -0.002(2) -0.010(2)
C35 0.034(3) 0.027(3) 0.025(3) -0.004(2) 0.002(2) 0.002(2)
C36 0.039(3) 0.040(3) 0.031(3) -0.009(3) -0.001(2) 0.016(2)
C37 0.041(3) 0.034(3) 0.027(3) -0.009(2) 0.002(2) 0.006(2)
C38 0.044(4) 0.026(3) 0.040(3) -0.008(3) 0.004(3) 0.002(2)
C39 0.034(3) 0.035(3) 0.027(3) -0.008(2) 0.007(2) 0.002(2)
C40 0.057(5) 0.082(5) 0.093(6) -0.050(5) 0.047(4) -0.025(4)
C41 0.100(7) 0.145(8) 0.075(6) 0.075(6) 0.057(5) 0.070(6)
C42 0.046(4) 0.076(5) 0.066(5) -0.018(4) 0.025(4) -0.020(4)
C43 0.029(3) 0.030(3) 0.027(3) 0.006(2) 0.000(2) -0.002(2)
C44 0.045(4) 0.049(4) 0.026(3) 0.006(3) 0.003(2) -0.006(3)
C45 0.074(5) 0.035(3) 0.030(3) -0.003(3) 0.016(3) -0.005(3)
C46 0.038(3) 0.034(3) 0.029(3) 0.000(2) -0.001(2) -0.002(2)
C47 0.025(3) 0.048(3) 0.043(3) -0.002(3) 0.000(2) 0.015(2)
C48 0.044(4) 0.063(5) 0.088(6) -0.018(4) 0.000(4) 0.003(3)
C49 0.039(4) 0.085(5) 0.049(4) 0.023(4) -0.003(3) -0.027(3)
C50 0.042(4) 0.040(3) 0.056(4) 0.008(3) 0.000(3) -0.013(3)
C51 0.036(3) 0.045(3) 0.042(3) 0.008(3) 0.001(3) 0.011(3)
C52 0.048(4) 0.043(3) 0.044(4) 0.007(3) -0.008(3) -0.001(3)
C53 0.050(4) 0.043(3) 0.033(3) 0.003(3) -0.002(3) -0.003(3)
C54 0.048(4) 0.043(3) 0.030(3) -0.010(3) -0.010(3) 0.009(3)
C55 0.017(2) 0.027(2) 0.025(3) 0.000(2) 0.0053(19) -0.0030(19)
C56 0.017(2) 0.019(2) 0.023(2) 0.002(2) 0.0030(19) 0.0011(18)
C57 0.019(2) 0.021(2) 0.019(2) -0.0031(19) 0.0035(18) -0.0028(18)
C58 0.014(3) 0.028(3) 0.030(3) 0.005(2) 0.000(2) -0.0015(19)
C59 0.018(3) 0.022(3) 0.055(4) -0.002(2) -0.004(2) 0.005(2)
C60 0.029(3) 0.019(2) 0.053(4) -0.010(2) 0.000(2) 0.001(2)
C61 0.023(3) 0.020(2) 0.022(3) -0.001(2) 0.0000(19) -0.0004(19)
C62 0.029(3) 0.028(3) 0.031(3) 0.005(2) 0.001(2) -0.001(2)
C63 0.020(3) 0.025(2) 0.032(3) -0.001(2) 0.002(2) 0.0085(19)
C64 0.033(3) 0.021(2) 0.035(3) -0.004(2) -0.007(2) 0.004(2)
C65 0.021(3) 0.032(3) 0.039(3) 0.011(2) -0.005(2) -0.003(2)
C66 0.022(3) 0.037(3) 0.061(4) 0.005(3) 0.005(3) 0.000(2)
C67 0.024(3) 0.046(3) 0.035(3) 0.008(3) -0.006(2) -0.009(2)
C68 0.035(3) 0.044(3) 0.050(4) 0.022(3) -0.008(3) 0.000(3)
C69 0.030(3) 0.017(2) 0.023(3) -0.003(2) 0.004(2) -0.0009(19)
C70 0.021(3) 0.019(2) 0.023(2) -0.002(2) 0.0005(19) 0.0004(18)
C71 0.030(3) 0.021(2) 0.024(3) -0.007(2) 0.004(2) -0.005(2)
C72 0.026(3) 0.020(2) 0.024(3) 0.003(2) -0.001(2) 0.0006(19)
C73 0.019(3) 0.027(3) 0.038(3) -0.003(2) -0.001(2) -0.002(2)
C74 0.030(3) 0.022(3) 0.031(3) 0.001(2) -0.003(2) -0.005(2)
C75 0.023(3) 0.026(3) 0.031(3) -0.005(2) 0.002(2) -0.001(2)
C76 0.022(3) 0.035(3) 0.052(4) -0.012(3) -0.001(2) -0.003(2)
C77 0.032(3) 0.034(3) 0.045(3) -0.005(3) -0.008(3) 0.005(2)
C78 0.025(3) 0.050(4) 0.052(4) -0.011(3) 0.010(3) -0.003(3)
C79 0.028(3) 0.022(2) 0.030(3) -0.004(2) 0.000(2) 0.004(2)
C80 0.029(3) 0.031(3) 0.049(4) -0.003(3) 0.000(3) 0.005(2)
C81 0.032(3) 0.032(3) 0.039(3) -0.006(3) -0.002(2) 0.009(2)
C82 0.048(4) 0.025(3) 0.036(3) 0.002(2) -0.001(3) 0.005(2)
C83 0.024(3) 0.025(2) 0.017(2) -0.004(2) 0.0034(19) 0.0014(19)
C84 0.024(3) 0.020(2) 0.019(2) -0.003(2) 0.0080(19) -0.0017(19)
C85 0.026(3) 0.027(3) 0.016(2) 0.001(2) 0.0014(19) 0.000(2)
C86 0.022(3) 0.030(3) 0.019(2) -0.003(2) 0.0011(19) 0.001(2)
C87 0.031(3) 0.031(3) 0.026(3) -0.004(2) 0.006(2) -0.013(2)
C88 0.029(3) 0.024(2) 0.027(3) 0.003(2) 0.000(2) -0.003(2)
C89 0.024(3) 0.023(2) 0.026(3) 0.001(2) -0.002(2) -0.0050(19)
C90 0.024(3) 0.039(3) 0.036(3) -0.009(3) 0.007(2) -0.006(2)
C91 0.038(3) 0.022(3) 0.041(3) 0.000(2) -0.006(2) -0.014(2)
C92 0.028(3) 0.032(3) 0.029(3) -0.008(2) 0.002(2) -0.004(2)
C93 0.029(3) 0.040(3) 0.024(3) 0.008(2) -0.003(2) -0.007(2)
C94 0.059(8) 0.091(10) 0.038(6) -0.026(7) -0.021(6) 0.015(7)
C94B 0.058(13) 0.087(16) 0.027(9) 0.003(10) -0.012(8) 0.006(11)
C95 0.040(7) 0.080(8) 0.037(6) 0.016(6) -0.017(5) -0.009(6)
C95B 0.033(10) 0.054(11) 0.069(13) -0.003(10) -0.021(9) 0.006(8)
C96 0.031(6) 0.071(8) 0.033(6) 0.006(5) 0.000(4) -0.006(5)
C96B 0.042(11) 0.069(13) 0.052(12) 0.029(10) -0.035(9) -0.025(9)
C97 0.034(4) 0.070(4) 0.058(4) -0.029(4) 0.018(3) -0.026(3)
C98 0.056(5) 0.067(5) 0.081(5) -0.032(4) 0.038(4) -0.028(4)
C99 0.049(4) 0.048(4) 0.046(4) -0.016(3) 0.019(3) -0.007(3)
C100 0.036(3) 0.040(3) 0.023(3) -0.010(2) 0.006(2) -0.004(2)
C101 0.022(3) 0.030(3) 0.037(3) 0.003(2) 0.005(2) 0.005(2)
C102 0.021(3) 0.032(3) 0.042(3) 0.006(2) 0.002(2) 0.004(2)
C103 0.024(3) 0.032(3) 0.047(3) 0.012(3) 0.012(2) 0.002(2)
C104 0.029(3) 0.030(3) 0.048(4) 0.007(3) 0.010(3) 0.001(2)
C105 0.070(5) 0.048(4) 0.026(3) 0.009(3) 0.017(3) 0.017(3)
C106 0.082(14) 0.063(12) 0.034(7) -0.007(8) 0.007(9) 0.020(9)
C107 0.101(6) 0.065(5) 0.027(3) 0.002(3) -0.012(3) 0.043(4)
C108 0.052(4) 0.034(3) 0.031(3) 0.011(3) -0.003(3) 0.015(3)
C109 0.062(16) 0.031(10) 0.012(7) 0.004(7) 0.003(10) 0.003(9)
C110 0.101(6) 0.065(5) 0.027(3) 0.002(3) -0.012(3) 0.043(4)
C111 0.070(5) 0.048(4) 0.026(3) 0.009(3) 0.017(3) 0.017(3)

_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
Pr1 O2 2.211(4) . ?
Pr1 O1 2.214(3) . ?
Pr1 O3 2.221(3) . ?
Pr1 O6 2.527(4) . ?
Pr1 O4 2.550(3) . ?
Pr1 O5 2.605(3) . ?
Pr2 O8 2.210(3) . ?
Pr2 O7 2.223(3) . ?
Pr2 O9 2.239(3) . ?
Pr2 O10 2.521(3) . ?
Pr2 O11 2.552(3) . ?
Pr2 O12 2.572(3) . ?
O1 C1 1.344(5) . ?
O2 C15 1.340(6) . ?
O3 C29 1.369(6) . ?
O4 C46 1.442(6) . ?
O4 C43 1.461(5) . ?
O5 C47 1.451(6) . ?
O5 C50 1.453(6) . ?
O6 C51 1.428(6) . ?
O6 C54 1.447(6) . ?
O7 C55 1.347(5) . ?
O8 C69 1.341(5) . ?
O9 C83 1.340(5) . ?
O10 C100 1.452(6) . ?
O10 C97 1.454(6) . ?
O11 C104 1.453(6) . ?
O11 C101 1.464(5) . ?
O12 C108 1.435(5) . ?
O12 C105 1.454(6) . ?
C1 C6 1.399(7) . ?
C1 C2 1.413(6) . ?
C2 C3 1.404(6) . ?
C2 C7 1.526(6) . ?
C3 C4 1.387(7) . ?
C4 C5 1.377(7) . ?
C4 C11 1.545(7) . ?
C5 C6 1.388(7) . ?
C7 C9 1.528(7) . ?
C7 C8 1.535(6) . ?
C7 C10 1.538(6) . ?
C11 C13 1.521(7) . ?
C11 C12 1.541(7) . ?
C11 C14 1.543(7) . ?
C15 C20 1.395(7) . ?
C15 C16 1.440(7) . ?
C16 C17 1.385(7) . ?
C16 C21 1.536(7) . ?
C17 C18 1.403(7) . ?
C18 C19 1.393(6) . ?
C18 C25 1.539(7) . ?
C19 C20 1.365(7) . ?
C21 C23 1.526(8) . ?
C21 C24 1.536(7) . ?
C21 C22 1.546(8) . ?
C25 C28 1.514(8) . ?
C25 C26 1.525(8) . ?
C25 C27 1.546(8) . ?
C29 C34 1.381(7) . ?
C29 C30 1.414(7) . ?
C30 C31 1.403(6) . ?
C30 C35 1.542(6) . ?
C31 C32 1.400(7) . ?
C32 C33 1.386(7) . ?
C32 C39 1.528(7) . ?
C33 C34 1.390(7) . ?
C35 C36 1.542(7) . ?
C35 C37 1.543(7) . ?
C35 C38 1.550(7) . ?
C39 C40 1.510(7) . ?
C39 C41 1.521(8) . ?
C39 C42 1.528(8) . ?
C43 C44 1.515(7) . ?
C44 C45 1.526(7) . ?
C45 C46 1.475(7) . ?
C47 C48 1.482(8) . ?
C48 C49 1.496(9) . ?
C49 C50 1.519(8) . ?
C51 C52 1.513(8) . ?
C52 C53 1.516(8) . ?
C53 C54 1.486(7) . ?
C55 C56 1.403(6) . ?
C55 C60 1.405(7) . ?
C56 C57 1.402(6) . ?
C56 C61 1.544(6) . ?
C57 C58 1.392(6) . ?
C58 C59 1.399(7) . ?
C58 C65 1.534(7) . ?
C59 C60 1.386(7) . ?
C61 C63 1.531(6) . ?
C61 C62 1.539(6) . ?
C61 C64 1.550(6) . ?
C65 C67 1.526(7) . ?
C65 C66 1.527(7) . ?
C65 C68 1.558(7) . ?
C69 C74 1.395(7) . ?
C69 C70 1.426(6) . ?
C70 C71 1.384(6) . ?
C70 C75 1.533(6) . ?
C71 C72 1.392(6) . ?
C72 C73 1.395(6) . ?
C72 C79 1.538(6) . ?
C73 C74 1.400(6) . ?
C75 C78 1.529(7) . ?
C75 C76 1.537(6) . ?
C75 C77 1.543(7) . ?
C79 C80 1.524(7) . ?
C79 C82 1.537(7) . ?
C79 C81 1.541(7) . ?
C83 C88 1.403(6) . ?
C83 C84 1.419(6) . ?
C84 C85 1.396(6) . ?
C84 C89 1.540(6) . ?
C85 C86 1.399(6) . ?
C86 C87 1.386(7) . ?
C86 C93 1.532(7) . ?
C87 C88 1.384(7) . ?
C89 C90 1.530(7) . ?
C89 C92 1.537(6) . ?
C89 C91 1.538(7) . ?
C93 C94 1.506(11) . ?
C93 C95B 1.526(16) . ?
C93 C95 1.536(11) . ?
C93 C94B 1.539(18) . ?
C93 C96 1.548(10) . ?
C93 C96B 1.558(15) . ?
C97 C98 1.420(8) . ?
C98 C99 1.514(8) . ?
C99 C100 1.512(8) . ?
C101 C102 1.497(7) . ?
C102 C103 1.526(6) . ?
C103 C104 1.500(7) . ?
C105 C106 1.426(19) . ?
C106 C107 1.484(18) . ?
C107 C108 1.463(7) . ?

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 Pr1 O1 135.78(13) . . ?
O2 Pr1 O3 112.27(13) . . ?
O1 Pr1 O3 106.49(13) . . ?
O2 Pr1 O6 82.81(12) . . ?
O1 Pr1 O6 78.24(12) . . ?
O3 Pr1 O6 87.67(12) . . ?
O2 Pr1 O4 106.81(12) . . ?
O1 Pr1 O4 100.17(12) . . ?
O3 Pr1 O4 79.69(12) . . ?
O6 Pr1 O4 166.29(12) . . ?
O2 Pr1 O5 78.92(12) . . ?
O1 Pr1 O5 76.72(12) . . ?
O3 Pr1 O5 151.95(12) . . ?
O6 Pr1 O5 119.87(12) . . ?
O4 Pr1 O5 72.37(11) . . ?
O8 Pr2 O7 133.46(12) . . ?
O8 Pr2 O9 109.58(12) . . ?
O7 Pr2 O9 111.78(12) . . ?
O8 Pr2 O10 83.49(11) . . ?
O7 Pr2 O10 78.82(11) . . ?
O9 Pr2 O10 86.33(12) . . ?
O8 Pr2 O11 104.54(11) . . ?
O7 Pr2 O11 104.21(11) . . ?
O9 Pr2 O11 77.70(11) . . ?
O10 Pr2 O11 163.75(11) . . ?
O8 Pr2 O12 78.53(11) . . ?
O7 Pr2 O12 78.01(12) . . ?
O9 Pr2 O12 147.60(12) . . ?
O10 Pr2 O12 126.06(12) . . ?
O11 Pr2 O12 69.92(11) . . ?
C1 O1 Pr1 146.1(3) . . ?
C15 O2 Pr1 157.7(3) . . ?
C29 O3 Pr1 153.5(3) . . ?
C46 O4 C43 105.7(3) . . ?
C46 O4 Pr1 126.7(3) . . ?
C43 O4 Pr1 124.7(3) . . ?
C47 O5 C50 109.2(4) . . ?
C47 O5 Pr1 121.4(3) . . ?
C50 O5 Pr1 129.4(3) . . ?
C51 O6 C54 105.3(4) . . ?
C51 O6 Pr1 127.4(3) . . ?
C54 O6 Pr1 125.3(3) . . ?
C55 O7 Pr2 150.8(3) . . ?
C69 O8 Pr2 154.5(3) . . ?
C83 O9 Pr2 157.1(3) . . ?
C100 O10 C97 106.9(4) . . ?
C100 O10 Pr2 122.9(3) . . ?
C97 O10 Pr2 128.8(3) . . ?
C104 O11 C101 108.5(4) . . ?
C104 O11 Pr2 124.5(3) . . ?
C101 O11 Pr2 123.9(3) . . ?
C108 O12 C105 108.5(4) . . ?
C108 O12 Pr2 127.5(3) . . ?
C105 O12 Pr2 121.1(3) . . ?
O1 C1 C6 119.4(4) . . ?
O1 C1 C2 122.1(4) . . ?
C6 C1 C2 118.4(4) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 C7 122.9(4) . . ?
C1 C2 C7 119.9(4) . . ?
C4 C3 C2 124.2(4) . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C11 119.6(5) . . ?
C3 C4 C11 123.0(5) . . ?
C4 C5 C6 120.6(5) . . ?
C5 C6 C1 122.1(4) . . ?
C2 C7 C9 110.1(4) . . ?
C2 C7 C8 110.8(4) . . ?
C9 C7 C8 110.1(4) . . ?
C2 C7 C10 111.9(4) . . ?
C9 C7 C10 107.4(4) . . ?
C8 C7 C10 106.5(4) . . ?
C13 C11 C12 108.3(5) . . ?
C13 C11 C14 108.3(4) . . ?
C12 C11 C14 107.8(5) . . ?
C13 C11 C4 110.2(4) . . ?
C12 C11 C4 112.8(4) . . ?
C14 C11 C4 109.4(4) . . ?
O2 C15 C20 120.8(4) . . ?
O2 C15 C16 121.8(4) . . ?
C20 C15 C16 117.4(4) . . ?
C17 C16 C15 117.0(4) . . ?
C17 C16 C21 121.8(4) . . ?
C15 C16 C21 121.1(4) . . ?
C16 C17 C18 124.8(5) . . ?
C19 C18 C17 116.7(4) . . ?
C19 C18 C25 122.6(4) . . ?
C17 C18 C25 120.7(4) . . ?
C20 C19 C18 120.3(5) . . ?
C19 C20 C15 123.8(4) . . ?
C23 C21 C24 108.0(5) . . ?
C23 C21 C16 109.8(5) . . ?
C24 C21 C16 112.5(4) . . ?
C23 C21 C22 110.1(5) . . ?
C24 C21 C22 107.2(5) . . ?
C16 C21 C22 109.1(5) . . ?
C28 C25 C26 110.0(5) . . ?
C28 C25 C18 112.8(4) . . ?
C26 C25 C18 109.3(5) . . ?
C28 C25 C27 107.3(5) . . ?
C26 C25 C27 108.8(5) . . ?
C18 C25 C27 108.5(4) . . ?
O3 C29 C34 118.2(4) . . ?
O3 C29 C30 122.0(4) . . ?
C34 C29 C30 119.8(4) . . ?
C31 C30 C29 116.2(4) . . ?
C31 C30 C35 121.4(4) . . ?
C29 C30 C35 122.4(4) . . ?
C32 C31 C30 124.7(5) . . ?
C33 C32 C31 116.6(5) . . ?
C33 C32 C39 123.2(4) . . ?
C31 C32 C39 120.3(4) . . ?
C32 C33 C34 120.7(5) . . ?
C29 C34 C33 121.9(5) . . ?
C36 C35 C30 109.0(4) . . ?
C36 C35 C37 109.7(4) . . ?
C30 C35 C37 110.8(4) . . ?
C36 C35 C38 107.1(4) . . ?
C30 C35 C38 112.6(4) . . ?
C37 C35 C38 107.6(4) . . ?
C40 C39 C41 109.5(6) . . ?
C40 C39 C42 105.1(5) . . ?
C41 C39 C42 108.5(6) . . ?
C40 C39 C32 112.0(5) . . ?
C41 C39 C32 110.7(5) . . ?
C42 C39 C32 110.8(4) . . ?
O4 C43 C44 105.6(4) . . ?
C43 C44 C45 105.0(4) . . ?
C46 C45 C44 104.3(4) . . ?
O4 C46 C45 105.0(4) . . ?
O5 C47 C48 105.3(5) . . ?
C47 C48 C49 103.9(6) . . ?
C48 C49 C50 103.5(5) . . ?
O5 C50 C49 105.8(5) . . ?
O6 C51 C52 104.8(4) . . ?
C51 C52 C53 105.1(5) . . ?
C54 C53 C52 104.2(5) . . ?
O6 C54 C53 104.1(4) . . ?
O7 C55 C56 122.2(4) . . ?
O7 C55 C60 120.0(4) . . ?
C56 C55 C60 117.8(4) . . ?
C57 C56 C55 118.3(4) . . ?
C57 C56 C61 120.9(4) . . ?
C55 C56 C61 120.8(4) . . ?
C58 C57 C56 124.1(4) . . ?
C57 C58 C59 116.7(4) . . ?
C57 C58 C65 123.0(4) . . ?
C59 C58 C65 120.2(4) . . ?
C60 C59 C58 120.2(4) . . ?
C59 C60 C55 122.7(5) . . ?
C63 C61 C62 110.7(4) . . ?
C63 C61 C56 111.1(4) . . ?
C62 C61 C56 108.6(4) . . ?
C63 C61 C64 107.3(4) . . ?
C62 C61 C64 107.0(4) . . ?
C56 C61 C64 112.1(4) . . ?
C67 C65 C66 108.1(4) . . ?
C67 C65 C58 113.1(4) . . ?
C66 C65 C58 109.4(4) . . ?
C67 C65 C68 107.5(4) . . ?
C66 C65 C68 108.7(4) . . ?
C58 C65 C68 110.0(4) . . ?
O8 C69 C74 118.8(4) . . ?
O8 C69 C70 122.6(4) . . ?
C74 C69 C70 118.6(4) . . ?
C71 C70 C69 116.8(4) . . ?
C71 C70 C75 121.7(4) . . ?
C69 C70 C75 121.5(4) . . ?
C70 C71 C72 125.9(4) . . ?
C71 C72 C73 116.2(4) . . ?
C71 C72 C79 121.2(4) . . ?
C73 C72 C79 122.5(4) . . ?
C72 C73 C74 120.3(5) . . ?
C69 C74 C73 122.1(4) . . ?
C78 C75 C70 110.2(4) . . ?
C78 C75 C76 107.5(4) . . ?
C70 C75 C76 112.5(4) . . ?
C78 C75 C77 109.6(4) . . ?
C70 C75 C77 110.0(4) . . ?
C76 C75 C77 107.0(4) . . ?
C80 C79 C82 108.1(4) . . ?
C80 C79 C72 112.8(4) . . ?
C82 C79 C72 109.3(4) . . ?
C80 C79 C81 108.2(4) . . ?
C82 C79 C81 109.0(4) . . ?
C72 C79 C81 109.4(4) . . ?
O9 C83 C88 119.1(4) . . ?
O9 C83 C84 123.3(4) . . ?
C88 C83 C84 117.7(4) . . ?
C85 C84 C83 117.9(4) . . ?
C85 C84 C89 121.2(4) . . ?
C83 C84 C89 120.9(4) . . ?
C84 C85 C86 124.5(4) . . ?
C87 C86 C85 116.2(4) . . ?
C87 C86 C93 121.5(4) . . ?
C85 C86 C93 122.2(4) . . ?
C88 C87 C86 121.3(5) . . ?
C87 C88 C83 122.3(5) . . ?
C90 C89 C92 110.6(4) . . ?
C90 C89 C91 107.0(4) . . ?
C92 C89 C91 107.5(4) . . ?
C90 C89 C84 110.5(4) . . ?
C92 C89 C84 108.9(4) . . ?
C91 C89 C84 112.2(4) . . ?
C94 C93 C95B 135.0(9) . . ?
C94 C93 C86 110.4(6) . . ?
C95B C93 C86 112.7(7) . . ?
C94 C93 C95 108.6(7) . . ?
C95B C93 C95 41.5(8) . . ?
C86 C93 C95 112.6(5) . . ?
C94 C93 C94B 46.0(8) . . ?
C95B C93 C94B 107.0(11) . . ?
C86 C93 C94B 107.7(7) . . ?
C95 C93 C94B 67.8(9) . . ?
C94 C93 C96 111.0(7) . . ?
C95B C93 C96 65.7(8) . . ?
C86 C93 C96 109.4(5) . . ?
C95 C93 C96 104.9(7) . . ?
C94B C93 C96 141.9(8) . . ?
C94 C93 C96B 65.2(9) . . ?
C95B C93 C96B 107.8(10) . . ?
C86 C93 C96B 113.1(6) . . ?
C95 C93 C96B 132.8(8) . . ?
C94B C93 C96B 108.3(11) . . ?
C96 C93 C96B 47.9(8) . . ?
C98 C97 O10 109.9(5) . . ?
C97 C98 C99 105.3(5) . . ?
C100 C99 C98 102.9(5) . . ?
O10 C100 C99 104.3(4) . . ?
O11 C101 C102 106.3(4) . . ?
C101 C102 C103 103.4(4) . . ?
C104 C103 C102 101.9(4) . . ?
O11 C104 C103 105.6(4) . . ?
C106 C105 O12 105.7(8) . . ?
C105 C106 C107 108.2(12) . . ?
C108 C107 C106 104.3(8) . . ?
O12 C108 C107 108.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.616
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.142

# Attachment '- JOSH03.CIF'

data_josh03
_database_code_depnum_ccdc_archive 'CCDC 767724'
#TrackingRef '- JOSH03.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H87 Nd O6'
_chemical_formula_sum            'C54 H87 Nd O6'
_chemical_formula_weight         976.48

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   19.5150(4)
_cell_length_b                   28.1539(7)
_cell_length_c                   19.4626(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.238(1)
_cell_angle_gamma                90.00
_cell_volume                     10676.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.05

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_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    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4152
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KAPPA CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            117868
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             24463
_reflns_number_gt                20451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'DENZO SMN'
_computing_data_reduction        'DENZO SMN and Scalepack'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Elongated thermal ellipsoid of C98 indicates envelope disorder. However
model was unsatisfactory when modelled as disorder.
Abnormal thermal ellipsoid of C41. Not deemed sensible to model disorder of
a single C atom when tert butyl group freely rotates.
Occupancies of C110 and C111 were fixed after trial refinement.
Relatively large ratio of ADP max/min for carbon atoms, due to the contrast
between rigid aromatic carbons and the carbons of the freely rotating
tert-butyl groups. Restraints not applied as this would not reflect the
true nature of the atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+11.8698P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24463
_refine_ls_number_parameters     1176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.004
_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
Nd1 Nd 0.274646(8) 0.328163(5) 0.976932(8) 0.01193(4) Uani 1 1 d . . .
Nd2 Nd 0.247133(7) 0.581399(5) 0.478517(8) 0.01194(4) Uani 1 1 d . B .
O1 O 0.33395(10) 0.27494(7) 0.92193(10) 0.0179(4) Uani 1 1 d . . .
O2 O 0.25396(11) 0.40442(7) 0.96515(11) 0.0201(5) Uani 1 1 d . . .
O3 O 0.18895(10) 0.28949(8) 1.02059(11) 0.0195(5) Uani 1 1 d . . .
O4 O 0.32271(11) 0.31575(8) 1.09933(10) 0.0212(5) Uani 1 1 d . . .
O5 O 0.39764(10) 0.36211(8) 0.98521(11) 0.0215(5) Uani 1 1 d . . .
O6 O 0.20874(11) 0.32391(8) 0.86318(10) 0.0236(5) Uani 1 1 d . . .
O7 O 0.18576(10) 0.53415(7) 0.40836(11) 0.0198(5) Uani 1 1 d . . .
O8 O 0.23660(10) 0.65592(7) 0.50831(11) 0.0187(5) Uani 1 1 d . . .
O9 O 0.29964(10) 0.54044(7) 0.56359(10) 0.0176(4) Uani 1 1 d . . .
O10 O 0.14067(10) 0.57111(8) 0.54352(11) 0.0221(5) Uani 1 1 d . . .
O11 O 0.36803(10) 0.57437(8) 0.43907(12) 0.0230(5) Uani 1 1 d . . .
O12 O 0.25619(12) 0.62305(8) 0.36268(11) 0.0248(5) Uani 1 1 d . . .
C1 C 0.37792(15) 0.26746(10) 0.87315(15) 0.0153(6) Uani 1 1 d . . .
C2 C 0.41316(14) 0.22360(10) 0.86745(14) 0.0126(6) Uani 1 1 d . . .
C3 C 0.45998(14) 0.21971(11) 0.81599(15) 0.0154(6) Uani 1 1 d . . .
H3 H 0.4840 0.1905 0.8122 0.018 Uiso 1 1 calc R . .
C4 C 0.47372(15) 0.25584(11) 0.76985(15) 0.0188(7) Uani 1 1 d . . .
C5 C 0.43713(17) 0.29792(12) 0.77584(17) 0.0251(7) Uani 1 1 d . . .
H5 H 0.4445 0.3233 0.7450 0.030 Uiso 1 1 calc R . .
C6 C 0.39040(17) 0.30338(11) 0.82583(16) 0.0226(7) Uani 1 1 d . . .
H6 H 0.3659 0.3324 0.8282 0.027 Uiso 1 1 calc R . .
C7 C 0.39821(15) 0.18240(10) 0.91557(14) 0.0143(6) Uani 1 1 d . . .
C8 C 0.41689(16) 0.19625(11) 0.99073(15) 0.0206(7) Uani 1 1 d . . .
H8A H 0.4058 0.1699 1.0211 0.031 Uiso 1 1 calc R . .
H8B H 0.3907 0.2245 1.0027 0.031 Uiso 1 1 calc R . .
H8C H 0.4661 0.2032 0.9963 0.031 Uiso 1 1 calc R . .
C9 C 0.32175(15) 0.16913(11) 0.90776(15) 0.0198(6) Uani 1 1 d . . .
H9A H 0.3099 0.1601 0.8599 0.030 Uiso 1 1 calc R . .
H9B H 0.2939 0.1964 0.9202 0.030 Uiso 1 1 calc R . .
H9C H 0.3127 0.1424 0.9381 0.030 Uiso 1 1 calc R . .
C10 C 0.43922(17) 0.13783(11) 0.89988(17) 0.0252(7) Uani 1 1 d . . .
H10E H 0.4279 0.1278 0.8524 0.038 Uiso 1 1 calc R . .
H10F H 0.4276 0.1124 0.9315 0.038 Uiso 1 1 calc R . .
H10G H 0.4884 0.1448 0.9057 0.038 Uiso 1 1 calc R . .
C11 C 0.52718(16) 0.25149(13) 0.71509(16) 0.0233(7) Uani 1 1 d . . .
C12 C 0.55807(17) 0.20155(14) 0.71217(18) 0.0320(9) Uani 1 1 d . . .
H12A H 0.5908 0.2003 0.6758 0.048 Uiso 1 1 calc R . .
H12B H 0.5213 0.1784 0.7023 0.048 Uiso 1 1 calc R . .
H12C H 0.5818 0.1940 0.7565 0.048 Uiso 1 1 calc R . .
C13 C 0.49380(17) 0.26316(14) 0.64374(16) 0.0300(8) Uani 1 1 d . . .
H13A H 0.5283 0.2608 0.6092 0.045 Uiso 1 1 calc R . .
H13B H 0.4753 0.2955 0.6439 0.045 Uiso 1 1 calc R . .
H13C H 0.4565 0.2406 0.6326 0.045 Uiso 1 1 calc R . .
C14 C 0.58544(18) 0.28708(15) 0.73071(19) 0.0389(10) Uani 1 1 d . . .
H14A H 0.6079 0.2799 0.7758 0.058 Uiso 1 1 calc R . .
H14B H 0.5666 0.3193 0.7310 0.058 Uiso 1 1 calc R . .
H14C H 0.6190 0.2847 0.6953 0.058 Uiso 1 1 calc R . .
C15 C 0.25499(15) 0.44793(11) 0.93720(15) 0.0176(6) Uani 1 1 d . . .
C16 C 0.23256(15) 0.48890(11) 0.97174(15) 0.0173(6) Uani 1 1 d . . .
C17 C 0.23626(15) 0.53220(11) 0.93748(16) 0.0200(7) Uani 1 1 d . . .
H17 H 0.2203 0.5596 0.9601 0.024 Uiso 1 1 calc R . .
C18 C 0.26171(14) 0.53833(11) 0.87240(15) 0.0171(6) Uani 1 1 d . . .
C19 C 0.28376(15) 0.49763(11) 0.84006(16) 0.0190(7) Uani 1 1 d . . .
H19 H 0.3018 0.4999 0.7959 0.023 Uiso 1 1 calc R . .
C20 C 0.27968(15) 0.45352(11) 0.87161(15) 0.0193(7) Uani 1 1 d . . .
H20 H 0.2942 0.4262 0.8478 0.023 Uiso 1 1 calc R . .
C21 C 0.20581(19) 0.48541(12) 1.04410(17) 0.0289(8) Uani 1 1 d . . .
C22 C 0.1416(2) 0.45415(14) 1.0429(2) 0.0409(10) Uani 1 1 d . . .
H22A H 0.1511 0.4238 1.0206 0.061 Uiso 1 1 calc R . .
H22B H 0.1038 0.4703 1.0173 0.061 Uiso 1 1 calc R . .
H22C H 0.1290 0.4483 1.0902 0.061 Uiso 1 1 calc R . .
C23 C 0.2616(2) 0.46472(14) 1.09370(18) 0.0424(10) Uani 1 1 d . . .
H23A H 0.2450 0.4638 1.1403 0.064 Uiso 1 1 calc R . .
H23B H 0.3027 0.4846 1.0934 0.064 Uiso 1 1 calc R . .
H23C H 0.2727 0.4324 1.0792 0.064 Uiso 1 1 calc R . .
C24 C 0.1863(2) 0.53397(14) 1.07304(19) 0.0452(11) Uani 1 1 d . . .
H24A H 0.1696 0.5298 1.1192 0.068 Uiso 1 1 calc R . .
H24B H 0.1502 0.5484 1.0429 0.068 Uiso 1 1 calc R . .
H24C H 0.2267 0.5547 1.0755 0.068 Uiso 1 1 calc R . .
C25 C 0.26402(16) 0.58764(11) 0.84004(16) 0.0210(7) Uani 1 1 d . . .
C26 C 0.3003(2) 0.62275(14) 0.8900(2) 0.0433(10) Uani 1 1 d . . .
H26A H 0.3479 0.6125 0.8999 0.065 Uiso 1 1 calc R . .
H26B H 0.2764 0.6237 0.9329 0.065 Uiso 1 1 calc R . .
H26C H 0.2999 0.6545 0.8692 0.065 Uiso 1 1 calc R . .
C27 C 0.19086(17) 0.60576(12) 0.82306(18) 0.0279(8) Uani 1 1 d . . .
H27A H 0.1928 0.6380 0.8043 0.042 Uiso 1 1 calc R . .
H27B H 0.1654 0.6061 0.8650 0.042 Uiso 1 1 calc R . .
H27C H 0.1677 0.5847 0.7890 0.042 Uiso 1 1 calc R . .
C28 C 0.30053(19) 0.58769(13) 0.7730(2) 0.0365(9) Uani 1 1 d . . .
H28A H 0.3476 0.5760 0.7816 0.055 Uiso 1 1 calc R . .
H28B H 0.3017 0.6201 0.7547 0.055 Uiso 1 1 calc R . .
H28C H 0.2759 0.5670 0.7395 0.055 Uiso 1 1 calc R . .
C29 C 0.13935(14) 0.28465(10) 1.06542(15) 0.0145(6) Uani 1 1 d . . .
C30 C 0.10258(14) 0.24156(10) 1.07303(14) 0.0135(6) Uani 1 1 d . . .
C31 C 0.05166(14) 0.24148(10) 1.12044(14) 0.0146(6) Uani 1 1 d . . .
H31 H 0.0265 0.2129 1.1255 0.017 Uiso 1 1 calc R . .
C32 C 0.03473(14) 0.28012(11) 1.16101(15) 0.0161(6) Uani 1 1 d . . .
C33 C 0.07234(15) 0.32128(11) 1.15290(16) 0.0194(7) Uani 1 1 d . . .
H33 H 0.0629 0.3486 1.1794 0.023 Uiso 1 1 calc R . .
C34 C 0.12333(15) 0.32306(11) 1.10677(16) 0.0193(7) Uani 1 1 d . . .
H34 H 0.1486 0.3517 1.1030 0.023 Uiso 1 1 calc R . .
C35 C 0.11840(15) 0.19719(10) 1.03105(15) 0.0173(6) Uani 1 1 d . . .
C36 C 0.19308(16) 0.18181(12) 1.04778(17) 0.0249(7) Uani 1 1 d . . .
H36A H 0.2026 0.1527 1.0225 0.037 Uiso 1 1 calc R . .
H36B H 0.2001 0.1759 1.0973 0.037 Uiso 1 1 calc R . .
H36C H 0.2242 0.2070 1.0342 0.037 Uiso 1 1 calc R . .
C37 C 0.10799(16) 0.20713(12) 0.95375(15) 0.0219(7) Uani 1 1 d . . .
H37A H 0.0593 0.2134 0.9421 0.033 Uiso 1 1 calc R . .
H37B H 0.1228 0.1795 0.9278 0.033 Uiso 1 1 calc R . .
H37C H 0.1352 0.2349 0.9419 0.033 Uiso 1 1 calc R . .
C38 C 0.07263(18) 0.15482(11) 1.04784(17) 0.0264(7) Uani 1 1 d . . .
H38A H 0.0243 0.1634 1.0386 0.040 Uiso 1 1 calc R . .
H38B H 0.0805 0.1464 1.0965 0.040 Uiso 1 1 calc R . .
H38C H 0.0839 0.1276 1.0191 0.040 Uiso 1 1 calc R . .
C39 C -0.02199(16) 0.27577(12) 1.21199(16) 0.0216(7) Uani 1 1 d . . .
C40 C -0.0354(2) 0.32306(16) 1.2477(2) 0.0527(13) Uani 1 1 d . . .
H40A H -0.0734 0.3193 1.2781 0.079 Uiso 1 1 calc R . .
H40B H -0.0474 0.3473 1.2130 0.079 Uiso 1 1 calc R . .
H40C H 0.0060 0.3329 1.2749 0.079 Uiso 1 1 calc R . .
C41 C -0.0022(2) 0.2393(2) 1.2664(2) 0.0755(19) Uani 1 1 d . . .
H41A H -0.0374 0.2382 1.3004 0.113 Uiso 1 1 calc R . .
H41B H 0.0420 0.2479 1.2893 0.113 Uiso 1 1 calc R . .
H41C H 0.0015 0.2080 1.2448 0.113 Uiso 1 1 calc R . .
C42 C -0.08917(18) 0.26136(15) 1.1747(2) 0.0419(10) Uani 1 1 d . . .
H42A H -0.0837 0.2303 1.1530 0.063 Uiso 1 1 calc R . .
H42B H -0.1019 0.2850 1.1393 0.063 Uiso 1 1 calc R . .
H42C H -0.1252 0.2595 1.2077 0.063 Uiso 1 1 calc R . .
C43 C 0.30093(16) 0.27923(12) 1.14622(15) 0.0214(7) Uani 1 1 d . . .
H43A H 0.3365 0.2543 1.1524 0.026 Uiso 1 1 calc R . .
H43B H 0.2577 0.2643 1.1281 0.026 Uiso 1 1 calc R . .
C44 C 0.29030(18) 0.30400(13) 1.21387(16) 0.0284(8) Uani 1 1 d . . .
H44A H 0.3148 0.2871 1.2525 0.034 Uiso 1 1 calc R . .
H44B H 0.2409 0.3056 1.2227 0.034 Uiso 1 1 calc R . .
C45 C 0.3199(2) 0.35382(13) 1.20502(18) 0.0360(9) Uani 1 1 d . . .
H45A H 0.2828 0.3777 1.1988 0.043 Uiso 1 1 calc R . .
H45B H 0.3503 0.3628 1.2454 0.043 Uiso 1 1 calc R . .
C46 C 0.35976(16) 0.35005(12) 1.14158(16) 0.0215(7) Uani 1 1 d . . .
H46A H 0.3616 0.3811 1.1178 0.026 Uiso 1 1 calc R . .
H46B H 0.4072 0.3391 1.1532 0.026 Uiso 1 1 calc R . .
C47 C 0.45696(16) 0.33141(13) 0.99759(18) 0.0281(8) Uani 1 1 d . . .
H47A H 0.4688 0.3154 0.9545 0.034 Uiso 1 1 calc R . .
H47B H 0.4476 0.3069 1.0323 0.034 Uiso 1 1 calc R . .
C48 C 0.5135(2) 0.36306(15) 1.0232(2) 0.0482(11) Uani 1 1 d . . .
H48A H 0.5588 0.3498 1.0130 0.058 Uiso 1 1 calc R . .
H48B H 0.5121 0.3684 1.0733 0.058 Uiso 1 1 calc R . .
C49 C 0.49879(19) 0.40823(16) 0.9835(2) 0.0464(11) Uani 1 1 d . . .
H49A H 0.5172 0.4066 0.9372 0.056 Uiso 1 1 calc R . .
H49B H 0.5189 0.4361 1.0083 0.056 Uiso 1 1 calc R . .
C50 C 0.42087(18) 0.41075(13) 0.9788(2) 0.0346(9) Uani 1 1 d . . .
H50A H 0.4041 0.4306 1.0163 0.041 Uiso 1 1 calc R . .
H50B H 0.4040 0.4244 0.9341 0.041 Uiso 1 1 calc R . .
C51 C 0.15603(16) 0.35564(13) 0.83658(17) 0.0259(7) Uani 1 1 d . . .
H51A H 0.1669 0.3888 0.8499 0.031 Uiso 1 1 calc R . .
H51B H 0.1110 0.3470 0.8542 0.031 Uiso 1 1 calc R . .
C52 C 0.15492(18) 0.34977(12) 0.75904(17) 0.0288(8) Uani 1 1 d . . .
H52A H 0.1791 0.3764 0.7377 0.035 Uiso 1 1 calc R . .
H52B H 0.1072 0.3485 0.7391 0.035 Uiso 1 1 calc R . .
C53 C 0.19208(18) 0.30252(12) 0.74755(16) 0.0278(8) Uani 1 1 d . . .
H53A H 0.1635 0.2810 0.7176 0.033 Uiso 1 1 calc R . .
H53B H 0.2365 0.3078 0.7265 0.033 Uiso 1 1 calc R . .
C54 C 0.20284(18) 0.28248(12) 0.81934(16) 0.0259(7) Uani 1 1 d . . .
H54A H 0.1634 0.2626 0.8311 0.031 Uiso 1 1 calc R . .
H54B H 0.2452 0.2631 0.8237 0.031 Uiso 1 1 calc R . .
C55 C 0.13658(15) 0.52764(11) 0.35858(15) 0.0167(6) Uani 1 1 d . . .
C56 C 0.12991(14) 0.48494(10) 0.32045(14) 0.0138(6) Uani 1 1 d . . .
C57 C 0.07667(14) 0.48202(10) 0.26939(15) 0.0152(6) Uani 1 1 d . . .
H57 H 0.0726 0.4535 0.2434 0.018 Uiso 1 1 calc R . .
C58 C 0.02942(14) 0.51789(11) 0.25396(16) 0.0174(6) Uani 1 1 d . . .
C59 C 0.03665(16) 0.55912(11) 0.29281(18) 0.0256(8) Uani 1 1 d . . .
H59 H 0.0053 0.5845 0.2843 0.031 Uiso 1 1 calc R . .
C60 C 0.08853(16) 0.56394(11) 0.34356(18) 0.0250(7) Uani 1 1 d . . .
H60 H 0.0919 0.5927 0.3691 0.030 Uiso 1 1 calc R . .
C61 C 0.17820(14) 0.44307(10) 0.33609(15) 0.0150(6) Uani 1 1 d . . .
C62 C 0.17078(16) 0.42690(12) 0.41049(16) 0.0224(7) Uani 1 1 d . . .
H62A H 0.1819 0.4534 0.4419 0.034 Uiso 1 1 calc R . .
H62B H 0.2022 0.4004 0.4211 0.034 Uiso 1 1 calc R . .
H62C H 0.1235 0.4166 0.4161 0.034 Uiso 1 1 calc R . .
C63 C 0.25288(15) 0.45734(11) 0.32577(16) 0.0199(7) Uani 1 1 d . . .
H63A H 0.2576 0.4663 0.2776 0.030 Uiso 1 1 calc R . .
H63B H 0.2832 0.4304 0.3375 0.030 Uiso 1 1 calc R . .
H63C H 0.2655 0.4843 0.3557 0.030 Uiso 1 1 calc R . .
C64 C 0.16140(16) 0.40013(11) 0.28986(17) 0.0231(7) Uani 1 1 d . . .
H64A H 0.1141 0.3899 0.2959 0.035 Uiso 1 1 calc R . .
H64B H 0.1930 0.3741 0.3024 0.035 Uiso 1 1 calc R . .
H64C H 0.1664 0.4089 0.2417 0.035 Uiso 1 1 calc R . .
C65 C -0.02954(15) 0.51291(11) 0.19879(17) 0.0223(7) Uani 1 1 d . . .
C66 C -0.09824(15) 0.51791(13) 0.23194(19) 0.0297(8) Uani 1 1 d . . .
H66A H -0.1003 0.5489 0.2547 0.045 Uiso 1 1 calc R . .
H66B H -0.1028 0.4926 0.2660 0.045 Uiso 1 1 calc R . .
H66C H -0.1357 0.5155 0.1964 0.045 Uiso 1 1 calc R . .
C67 C -0.02890(16) 0.46479(12) 0.16206(17) 0.0267(8) Uani 1 1 d . . .
H67A H -0.0332 0.4393 0.1958 0.040 Uiso 1 1 calc R . .
H67B H 0.0143 0.4611 0.1393 0.040 Uiso 1 1 calc R . .
H67C H -0.0674 0.4632 0.1276 0.040 Uiso 1 1 calc R . .
C68 C -0.02357(18) 0.55160(14) 0.14410(19) 0.0358(9) Uani 1 1 d . . .
H68A H -0.0627 0.5494 0.1104 0.054 Uiso 1 1 calc R . .
H68B H 0.0192 0.5473 0.1208 0.054 Uiso 1 1 calc R . .
H68C H -0.0234 0.5829 0.1662 0.054 Uiso 1 1 calc R . .
C69 C 0.20220(15) 0.69669(10) 0.51748(15) 0.0148(6) Uani 1 1 d . . .
C70 C 0.23503(14) 0.73984(10) 0.53759(15) 0.0154(6) Uani 1 1 d . . .
C71 C 0.19398(14) 0.77953(10) 0.54483(14) 0.0152(6) Uani 1 1 d . . .
H71 H 0.2161 0.8086 0.5573 0.018 Uiso 1 1 calc R . .
C72 C 0.12252(14) 0.77987(10) 0.53505(15) 0.0145(6) Uani 1 1 d . . .
C73 C 0.09182(15) 0.73727(11) 0.51581(16) 0.0187(6) Uani 1 1 d . . .
H73 H 0.0433 0.7357 0.5085 0.022 Uiso 1 1 calc R . .
C74 C 0.13067(15) 0.69684(10) 0.50701(16) 0.0190(7) Uani 1 1 d . . .
H74 H 0.1080 0.6682 0.4934 0.023 Uiso 1 1 calc R . .
C75 C 0.31332(15) 0.74258(11) 0.55044(16) 0.0205(7) Uani 1 1 d . . .
C76 C 0.33744(16) 0.79213(12) 0.57439(19) 0.0271(8) Uani 1 1 d . . .
H76A H 0.3874 0.7921 0.5826 0.041 Uiso 1 1 calc R . .
H76B H 0.3159 0.8004 0.6171 0.041 Uiso 1 1 calc R . .
H76C H 0.3244 0.8155 0.5388 0.041 Uiso 1 1 calc R . .
C77 C 0.33721(17) 0.70680(12) 0.60634(18) 0.0291(8) Uani 1 1 d . . .
H77A H 0.3229 0.6747 0.5921 0.044 Uiso 1 1 calc R . .
H77B H 0.3166 0.7149 0.6496 0.044 Uiso 1 1 calc R . .
H77C H 0.3873 0.7079 0.6130 0.044 Uiso 1 1 calc R . .
C78 C 0.34788(17) 0.73185(13) 0.48343(18) 0.0306(8) Uani 1 1 d . . .
H78A H 0.3978 0.7327 0.4919 0.046 Uiso 1 1 calc R . .
H78B H 0.3340 0.7557 0.4487 0.046 Uiso 1 1 calc R . .
H78C H 0.3339 0.7003 0.4668 0.046 Uiso 1 1 calc R . .
C79 C 0.08272(14) 0.82630(10) 0.54402(15) 0.0156(6) Uani 1 1 d . . .
C80 C 0.00561(15) 0.81791(11) 0.54536(17) 0.0234(7) Uani 1 1 d . . .
H80A H -0.0176 0.8482 0.5530 0.035 Uiso 1 1 calc R . .
H80B H -0.0036 0.7958 0.5826 0.035 Uiso 1 1 calc R . .
H80C H -0.0115 0.8044 0.5013 0.035 Uiso 1 1 calc R . .
C81 C 0.10695(16) 0.85058(11) 0.61158(16) 0.0229(7) Uani 1 1 d . . .
H81A H 0.0812 0.8801 0.6169 0.034 Uiso 1 1 calc R . .
H81B H 0.1560 0.8578 0.6108 0.034 Uiso 1 1 calc R . .
H81C H 0.0991 0.8294 0.6503 0.034 Uiso 1 1 calc R . .
C82 C 0.09540(18) 0.85950(11) 0.48414(17) 0.0266(7) Uani 1 1 d . . .
H82A H 0.0776 0.8450 0.4410 0.040 Uiso 1 1 calc R . .
H82B H 0.1448 0.8651 0.4820 0.040 Uiso 1 1 calc R . .
H82C H 0.0720 0.8898 0.4909 0.040 Uiso 1 1 calc R . .
C83 C 0.34884(14) 0.53104(10) 0.61212(14) 0.0143(6) Uani 1 1 d . . .
C84 C 0.35475(14) 0.48656(10) 0.64656(14) 0.0127(6) Uani 1 1 d . . .
C85 C 0.40694(15) 0.48135(11) 0.69801(15) 0.0161(6) Uani 1 1 d . . .
H85 H 0.4103 0.4518 0.7215 0.019 Uiso 1 1 calc R . .
C86 C 0.45461(15) 0.51648(11) 0.71735(15) 0.0165(6) Uani 1 1 d . A .
C87 C 0.44903(15) 0.55892(11) 0.68129(16) 0.0204(7) Uani 1 1 d . . .
H87 H 0.4810 0.5837 0.6919 0.024 Uiso 1 1 calc R . .
C88 C 0.39789(15) 0.56593(11) 0.63017(16) 0.0193(7) Uani 1 1 d . . .
H88 H 0.3959 0.5954 0.6065 0.023 Uiso 1 1 calc R . .
C89 C 0.30607(15) 0.44558(10) 0.62658(15) 0.0162(6) Uani 1 1 d . . .
C90 C 0.23153(15) 0.45926(12) 0.63757(17) 0.0243(7) Uani 1 1 d . . .
H90A H 0.2265 0.4663 0.6864 0.036 Uiso 1 1 calc R . .
H90B H 0.2012 0.4329 0.6234 0.036 Uiso 1 1 calc R . .
H90C H 0.2192 0.4874 0.6100 0.036 Uiso 1 1 calc R . .
C91 C 0.32236(17) 0.40050(11) 0.66906(17) 0.0246(7) Uani 1 1 d . . .
H91A H 0.3695 0.3903 0.6621 0.037 Uiso 1 1 calc R . .
H91B H 0.2904 0.3752 0.6542 0.037 Uiso 1 1 calc R . .
H91C H 0.3175 0.4073 0.7179 0.037 Uiso 1 1 calc R . .
C92 C 0.31409(16) 0.43263(11) 0.55079(16) 0.0214(7) Uani 1 1 d . . .
H92A H 0.3012 0.4599 0.5216 0.032 Uiso 1 1 calc R . .
H92B H 0.2843 0.4056 0.5382 0.032 Uiso 1 1 calc R . .
H92C H 0.3620 0.4241 0.5442 0.032 Uiso 1 1 calc R . .
C93 C 0.50920(16) 0.50942(12) 0.77633(16) 0.0222(7) Uani 1 1 d . . .
C94 C 0.4985(4) 0.5452(3) 0.8324(3) 0.053(2) Uani 0.624(7) 1 d P A 1
H94A H 0.4545 0.5391 0.8526 0.080 Uiso 0.624(7) 1 calc PR A 1
H94B H 0.4983 0.5773 0.8128 0.080 Uiso 0.624(7) 1 calc PR A 1
H94C H 0.5357 0.5425 0.8681 0.080 Uiso 0.624(7) 1 calc PR A 1
C94B C 0.4717(6) 0.5075(5) 0.8447(5) 0.048(4) Uani 0.376(7) 1 d P A 2
H94D H 0.4385 0.4814 0.8427 0.073 Uiso 0.376(7) 1 calc PR A 2
H94E H 0.4477 0.5376 0.8513 0.073 Uiso 0.376(7) 1 calc PR A 2
H94F H 0.5054 0.5024 0.8833 0.073 Uiso 0.376(7) 1 calc PR A 2
C95 C 0.5074(4) 0.4595(3) 0.8072(4) 0.046(2) Uani 0.624(7) 1 d P A 1
H95A H 0.5128 0.4359 0.7708 0.069 Uiso 0.624(7) 1 calc PR A 1
H95B H 0.4633 0.4545 0.8279 0.069 Uiso 0.624(7) 1 calc PR A 1
H95C H 0.5448 0.4560 0.8425 0.069 Uiso 0.624(7) 1 calc PR A 1
C95B C 0.5491(6) 0.4642(4) 0.7696(6) 0.047(4) Uani 0.376(7) 1 d P A 2
H95D H 0.5816 0.4606 0.8096 0.070 Uiso 0.376(7) 1 calc PR A 2
H95E H 0.5744 0.4653 0.7275 0.070 Uiso 0.376(7) 1 calc PR A 2
H95F H 0.5174 0.4371 0.7674 0.070 Uiso 0.376(7) 1 calc PR A 2
C96 C 0.5808(3) 0.5159(3) 0.7481(3) 0.0363(18) Uani 0.624(7) 1 d P A 1
H96A H 0.6160 0.5120 0.7856 0.054 Uiso 0.624(7) 1 calc PR A 1
H96B H 0.5843 0.5478 0.7284 0.054 Uiso 0.624(7) 1 calc PR A 1
H96C H 0.5876 0.4921 0.7124 0.054 Uiso 0.624(7) 1 calc PR A 1
C96B C 0.5613(6) 0.5504(4) 0.7829(6) 0.047(4) Uani 0.376(7) 1 d P A 2
H96D H 0.5962 0.5432 0.8195 0.071 Uiso 0.376(7) 1 calc PR A 2
H96E H 0.5374 0.5798 0.7940 0.071 Uiso 0.376(7) 1 calc PR A 2
H96F H 0.5833 0.5544 0.7392 0.071 Uiso 0.376(7) 1 calc PR A 2
C97 C 0.08493(19) 0.53851(16) 0.5285(2) 0.0471(12) Uani 1 1 d D . .
H97A H 0.0613 0.5465 0.4836 0.057 Uiso 1 1 calc R . .
H97B H 0.1027 0.5057 0.5259 0.057 Uiso 1 1 calc R . .
C98 C 0.0378(2) 0.54200(18) 0.5824(2) 0.0617(15) Uani 1 1 d D . .
H98A H 0.0417 0.5139 0.6129 0.074 Uiso 1 1 calc R . .
H98B H -0.0101 0.5442 0.5628 0.074 Uiso 1 1 calc R . .
C99 C 0.05762(19) 0.58680(14) 0.6221(2) 0.0389(9) Uani 1 1 d . . .
H99A H 0.0320 0.6147 0.6033 0.047 Uiso 1 1 calc R . .
H99B H 0.0492 0.5834 0.6715 0.047 Uiso 1 1 calc R . .
C100 C 0.13286(17) 0.59103(12) 0.61115(16) 0.0255(7) Uani 1 1 d . . .
H10A H 0.1476 0.6247 0.6128 0.031 Uiso 1 1 calc R . .
H10B H 0.1603 0.5730 0.6466 0.031 Uiso 1 1 calc R . .
C101 C 0.40817(15) 0.53095(11) 0.44362(17) 0.0214(7) Uani 1 1 d . . .
H10C H 0.3959 0.5099 0.4041 0.026 Uiso 1 1 calc R . .
H10D H 0.3999 0.5137 0.4867 0.026 Uiso 1 1 calc R . .
C102 C 0.48239(15) 0.54629(12) 0.44266(17) 0.0233(7) Uani 1 1 d . . .
H10J H 0.5099 0.5228 0.4184 0.028 Uiso 1 1 calc R . .
H10K H 0.5029 0.5508 0.4899 0.028 Uiso 1 1 calc R . .
C103 C 0.47778(16) 0.59304(12) 0.40390(19) 0.0274(8) Uani 1 1 d . . .
H10L H 0.5181 0.6134 0.4156 0.033 Uiso 1 1 calc R . .
H10M H 0.4739 0.5879 0.3535 0.033 Uiso 1 1 calc R . .
C104 C 0.41316(16) 0.61439(11) 0.42910(18) 0.0252(7) Uani 1 1 d . . .
H10H H 0.4228 0.6316 0.4729 0.030 Uiso 1 1 calc R . .
H10I H 0.3923 0.6367 0.3947 0.030 Uiso 1 1 calc R . .
C105 C 0.2727(2) 0.59686(14) 0.30167(17) 0.0344(11) Uani 0.605(7) 1 d P B 1
H10P H 0.2585 0.5632 0.3054 0.041 Uiso 0.605(7) 1 calc PR B 1
H10Q H 0.3226 0.5980 0.2954 0.041 Uiso 0.605(7) 1 calc PR B 1
C106 C 0.2348(5) 0.6200(3) 0.2442(5) 0.040(2) Uani 0.605(7) 1 d P B 1
H10S H 0.1921 0.6022 0.2315 0.048 Uiso 0.605(7) 1 calc PR B 1
H10R H 0.2630 0.6212 0.2035 0.048 Uiso 0.605(7) 1 calc PR B 1
C107 C 0.2183(3) 0.66801(16) 0.2665(2) 0.0530(14) Uani 0.605(7) 1 d P B 1
H10U H 0.1711 0.6767 0.2500 0.064 Uiso 0.605(7) 1 calc PR B 1
H11A H 0.2506 0.6913 0.2481 0.064 Uiso 0.605(7) 1 calc PR B 1
C108 C 0.2247(2) 0.66747(12) 0.34270(17) 0.0323(8) Uani 1 1 d . B .
H10N H 0.2534 0.6944 0.3601 0.039 Uiso 1 1 calc R C 1
H10O H 0.1789 0.6702 0.3618 0.039 Uiso 1 1 calc R C 1
C109 C 0.2675(6) 0.6305(5) 0.2427(6) 0.025(3) Uani 0.395(7) 1 d P B 2
H10W H 0.2489 0.6146 0.2003 0.030 Uiso 0.395(7) 1 calc PR B 2
H10V H 0.3128 0.6445 0.2342 0.030 Uiso 0.395(7) 1 calc PR B 2
C110 C 0.2183(3) 0.66801(16) 0.2665(2) 0.0530(14) Uani 0.40 1 d P B 2
H10T H 0.2306 0.6997 0.2487 0.064 Uiso 0.395(7) 1 calc PR B 2
H11B H 0.1707 0.6605 0.2498 0.064 Uiso 0.395(7) 1 calc PR B 2
C111 C 0.2727(2) 0.59686(14) 0.30167(17) 0.0344(11) Uani 0.40 1 d P B 2
H11C H 0.2401 0.5702 0.2936 0.041 Uiso 0.395(7) 1 calc PR B 2
H11D H 0.3197 0.5837 0.3073 0.041 Uiso 0.395(7) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.01310(8) 0.01306(8) 0.00979(7) -0.00053(6) 0.00209(6) 0.00258(6)
Nd2 0.00980(7) 0.01170(8) 0.01414(8) -0.00164(6) -0.00088(6) 0.00047(6)
O1 0.0202(11) 0.0203(11) 0.0134(10) -0.0019(9) 0.0033(9) 0.0072(9)
O2 0.0283(12) 0.0115(10) 0.0207(12) -0.0012(9) 0.0030(9) 0.0074(9)
O3 0.0135(11) 0.0271(12) 0.0179(11) 0.0014(9) 0.0023(9) -0.0018(9)
O4 0.0248(12) 0.0271(12) 0.0115(10) 0.0013(9) -0.0013(9) -0.0086(9)
O5 0.0156(11) 0.0218(12) 0.0272(12) 0.0051(10) 0.0020(9) -0.0008(9)
O6 0.0256(12) 0.0285(13) 0.0156(11) -0.0052(10) -0.0068(9) 0.0114(10)
O7 0.0167(11) 0.0227(12) 0.0199(11) -0.0097(9) 0.0002(9) -0.0025(9)
O8 0.0192(11) 0.0137(10) 0.0228(12) -0.0018(9) -0.0018(9) 0.0028(8)
O9 0.0166(11) 0.0204(11) 0.0155(11) 0.0027(9) -0.0034(8) 0.0016(9)
O10 0.0174(11) 0.0283(13) 0.0211(11) -0.0101(10) 0.0049(9) -0.0059(9)
O11 0.0137(11) 0.0216(12) 0.0342(13) 0.0103(10) 0.0059(9) 0.0036(9)
O12 0.0345(14) 0.0234(12) 0.0166(11) 0.0028(10) 0.0029(10) 0.0108(10)
C1 0.0171(15) 0.0152(15) 0.0137(14) -0.0026(12) 0.0010(12) 0.0022(12)
C2 0.0113(14) 0.0151(14) 0.0113(14) -0.0001(11) -0.0009(11) 0.0006(11)
C3 0.0132(14) 0.0186(15) 0.0143(15) -0.0010(12) 0.0007(12) 0.0036(12)
C4 0.0164(15) 0.0273(17) 0.0125(15) 0.0004(13) -0.0006(12) -0.0029(13)
C5 0.0309(19) 0.0238(18) 0.0208(17) 0.0081(14) 0.0037(14) -0.0022(14)
C6 0.0313(18) 0.0160(16) 0.0207(17) 0.0008(13) 0.0030(14) 0.0077(13)
C7 0.0190(15) 0.0115(14) 0.0126(14) -0.0011(11) 0.0025(12) 0.0029(11)
C8 0.0239(17) 0.0239(17) 0.0138(15) 0.0003(13) -0.0007(13) 0.0016(13)
C9 0.0227(16) 0.0202(16) 0.0167(15) -0.0002(13) 0.0022(12) -0.0041(13)
C10 0.0343(19) 0.0167(16) 0.0251(18) 0.0026(14) 0.0059(15) 0.0091(14)
C11 0.0165(16) 0.040(2) 0.0133(15) 0.0023(14) 0.0015(12) -0.0053(14)
C12 0.0191(17) 0.054(2) 0.0232(18) -0.0040(17) 0.0081(14) 0.0050(16)
C13 0.0258(18) 0.050(2) 0.0148(16) 0.0055(16) 0.0052(14) -0.0004(16)
C14 0.0253(19) 0.062(3) 0.029(2) 0.0071(19) 0.0009(16) -0.0145(18)
C15 0.0169(15) 0.0173(15) 0.0184(16) 0.0010(12) -0.0023(12) 0.0040(12)
C16 0.0197(16) 0.0180(15) 0.0145(15) 0.0002(12) 0.0028(12) 0.0098(12)
C17 0.0211(16) 0.0178(16) 0.0212(16) -0.0049(13) 0.0008(13) 0.0065(12)
C18 0.0115(14) 0.0211(16) 0.0187(16) 0.0012(13) -0.0005(12) 0.0016(12)
C19 0.0154(15) 0.0260(17) 0.0158(15) -0.0003(13) 0.0020(12) 0.0034(13)
C20 0.0223(16) 0.0178(16) 0.0177(16) -0.0043(13) 0.0007(13) 0.0068(12)
C21 0.045(2) 0.0226(18) 0.0199(17) 0.0045(14) 0.0092(15) 0.0161(16)
C22 0.045(2) 0.045(2) 0.036(2) 0.0109(19) 0.0237(19) 0.0109(19)
C23 0.071(3) 0.039(2) 0.0173(18) 0.0040(16) 0.0006(18) 0.021(2)
C24 0.075(3) 0.040(2) 0.023(2) 0.0040(17) 0.021(2) 0.026(2)
C25 0.0198(16) 0.0201(17) 0.0235(17) 0.0014(13) 0.0034(13) -0.0009(13)
C26 0.048(3) 0.035(2) 0.046(2) 0.0056(19) -0.006(2) -0.0202(18)
C27 0.0262(18) 0.0250(18) 0.033(2) 0.0070(15) 0.0055(15) 0.0049(14)
C28 0.036(2) 0.033(2) 0.043(2) 0.0169(18) 0.0179(18) 0.0088(16)
C29 0.0089(14) 0.0187(15) 0.0156(15) 0.0034(12) -0.0015(11) 0.0010(11)
C30 0.0119(14) 0.0144(14) 0.0137(14) 0.0013(12) -0.0035(11) 0.0033(11)
C31 0.0141(14) 0.0148(15) 0.0147(14) 0.0021(12) -0.0004(11) -0.0006(11)
C32 0.0137(15) 0.0191(15) 0.0154(15) -0.0020(12) -0.0002(12) 0.0026(12)
C33 0.0179(16) 0.0184(16) 0.0219(16) -0.0089(13) 0.0018(13) 0.0012(12)
C34 0.0132(15) 0.0169(16) 0.0275(17) -0.0022(13) -0.0019(13) -0.0034(12)
C35 0.0178(15) 0.0154(15) 0.0187(15) -0.0021(12) 0.0013(12) 0.0044(12)
C36 0.0243(17) 0.0283(19) 0.0218(17) -0.0031(14) -0.0010(14) 0.0129(14)
C37 0.0245(17) 0.0253(17) 0.0160(16) -0.0033(13) 0.0008(13) 0.0043(13)
C38 0.037(2) 0.0168(16) 0.0259(18) -0.0037(14) 0.0057(15) 0.0020(14)
C39 0.0196(16) 0.0267(18) 0.0187(16) -0.0021(14) 0.0033(13) 0.0002(13)
C40 0.042(2) 0.057(3) 0.063(3) -0.034(2) 0.031(2) -0.011(2)
C41 0.063(3) 0.115(5) 0.052(3) 0.055(3) 0.037(3) 0.048(3)
C42 0.029(2) 0.055(3) 0.043(2) -0.010(2) 0.0181(18) -0.0128(18)
C43 0.0209(16) 0.0269(18) 0.0165(16) 0.0066(13) 0.0009(13) 0.0005(13)
C44 0.037(2) 0.034(2) 0.0148(16) 0.0012(15) 0.0039(14) -0.0051(16)
C45 0.056(3) 0.031(2) 0.0216(19) -0.0004(16) 0.0109(17) 0.0006(18)
C46 0.0215(17) 0.0238(17) 0.0186(16) -0.0029(13) -0.0027(13) -0.0023(13)
C47 0.0164(16) 0.037(2) 0.0305(19) 0.0014(16) -0.0004(14) 0.0048(15)
C48 0.028(2) 0.051(3) 0.064(3) -0.011(2) -0.005(2) 0.0029(19)
C49 0.029(2) 0.064(3) 0.045(2) 0.017(2) -0.0033(18) -0.023(2)
C50 0.033(2) 0.028(2) 0.043(2) 0.0129(17) -0.0012(17) -0.0112(15)
C51 0.0190(17) 0.0326(19) 0.0257(18) 0.0000(15) -0.0027(14) 0.0070(14)
C52 0.0311(19) 0.0301(19) 0.0245(18) 0.0087(15) -0.0049(15) 0.0012(15)
C53 0.034(2) 0.032(2) 0.0173(17) -0.0011(15) -0.0032(14) -0.0010(15)
C54 0.0311(19) 0.0281(19) 0.0175(17) -0.0046(14) -0.0055(14) 0.0027(15)
C55 0.0163(15) 0.0177(15) 0.0166(15) -0.0035(12) 0.0031(12) -0.0031(12)
C56 0.0117(14) 0.0155(15) 0.0145(14) -0.0013(12) 0.0019(11) -0.0019(11)
C57 0.0135(14) 0.0160(15) 0.0162(15) 0.0000(12) 0.0010(12) -0.0030(11)
C58 0.0117(15) 0.0162(15) 0.0243(17) 0.0047(13) 0.0001(12) -0.0018(11)
C59 0.0164(16) 0.0188(16) 0.041(2) 0.0019(15) -0.0019(15) 0.0052(13)
C60 0.0207(17) 0.0168(16) 0.037(2) -0.0104(15) 0.0004(15) -0.0015(13)
C61 0.0131(14) 0.0153(15) 0.0164(15) -0.0007(12) -0.0008(12) -0.0009(11)
C62 0.0215(17) 0.0246(18) 0.0207(16) 0.0047(14) -0.0023(13) -0.0005(13)
C63 0.0155(15) 0.0212(16) 0.0231(17) -0.0019(13) 0.0022(13) 0.0026(12)
C64 0.0234(17) 0.0151(15) 0.0300(18) -0.0053(14) -0.0055(14) 0.0035(13)
C65 0.0111(15) 0.0227(17) 0.0324(19) 0.0069(14) -0.0041(13) -0.0027(12)
C66 0.0121(16) 0.031(2) 0.045(2) 0.0039(17) -0.0009(15) -0.0005(14)
C67 0.0187(17) 0.035(2) 0.0252(18) 0.0004(15) -0.0061(14) -0.0030(14)
C68 0.0272(19) 0.040(2) 0.039(2) 0.0162(18) -0.0068(16) -0.0058(16)
C69 0.0174(15) 0.0122(14) 0.0145(14) 0.0015(12) -0.0008(12) 0.0016(11)
C70 0.0118(14) 0.0172(15) 0.0167(15) -0.0006(12) -0.0024(11) -0.0021(11)
C71 0.0172(15) 0.0124(14) 0.0153(15) 0.0002(12) -0.0035(12) -0.0024(11)
C72 0.0139(14) 0.0144(14) 0.0150(15) 0.0001(12) -0.0002(11) 0.0008(11)
C73 0.0144(15) 0.0179(16) 0.0235(16) -0.0005(13) -0.0027(12) -0.0009(12)
C74 0.0183(16) 0.0132(15) 0.0251(17) -0.0046(13) -0.0028(13) -0.0035(12)
C75 0.0137(15) 0.0211(16) 0.0265(17) -0.0051(14) -0.0003(13) -0.0011(12)
C76 0.0147(16) 0.0256(18) 0.041(2) -0.0059(16) -0.0024(15) -0.0036(13)
C77 0.0208(17) 0.0300(19) 0.035(2) 0.0001(16) -0.0100(15) 0.0039(14)
C78 0.0207(18) 0.034(2) 0.037(2) -0.0064(17) 0.0078(15) -0.0008(15)
C79 0.0131(14) 0.0152(15) 0.0183(15) -0.0008(12) -0.0008(11) 0.0002(12)
C80 0.0168(16) 0.0199(17) 0.0332(19) -0.0030(14) -0.0018(14) 0.0033(12)
C81 0.0225(17) 0.0213(17) 0.0245(17) -0.0055(14) -0.0026(14) 0.0033(13)
C82 0.0331(19) 0.0181(17) 0.0288(19) 0.0054(14) 0.0026(15) 0.0014(14)
C83 0.0139(14) 0.0199(15) 0.0092(14) -0.0002(12) 0.0026(11) 0.0013(12)
C84 0.0129(14) 0.0150(14) 0.0106(14) -0.0019(11) 0.0038(11) -0.0021(11)
C85 0.0183(15) 0.0164(15) 0.0139(15) 0.0008(12) 0.0042(12) -0.0006(12)
C86 0.0146(15) 0.0234(16) 0.0115(14) 0.0000(12) 0.0019(11) -0.0048(12)
C87 0.0192(16) 0.0219(16) 0.0200(16) -0.0031(13) 0.0012(13) -0.0098(13)
C88 0.0205(16) 0.0191(16) 0.0186(16) 0.0041(13) 0.0023(13) -0.0055(12)
C89 0.0177(15) 0.0168(15) 0.0140(15) -0.0006(12) 0.0004(12) -0.0041(12)
C90 0.0161(16) 0.0296(19) 0.0278(18) 0.0005(15) 0.0055(13) -0.0070(13)
C91 0.0259(18) 0.0210(17) 0.0265(18) 0.0009(14) -0.0010(14) -0.0097(14)
C92 0.0206(16) 0.0223(17) 0.0210(16) -0.0052(13) -0.0007(13) -0.0060(13)
C93 0.0185(16) 0.0312(19) 0.0164(16) 0.0011(14) -0.0039(13) -0.0047(14)
C94 0.047(5) 0.084(6) 0.026(4) -0.026(4) -0.018(3) 0.015(4)
C94B 0.034(6) 0.083(11) 0.027(6) -0.002(6) -0.009(5) -0.001(6)
C95 0.037(4) 0.063(5) 0.035(4) 0.023(4) -0.023(3) -0.016(3)
C95B 0.044(7) 0.050(7) 0.044(7) -0.008(6) -0.021(6) 0.019(6)
C96 0.021(3) 0.056(5) 0.031(3) 0.007(3) -0.003(2) -0.004(3)
C96B 0.036(6) 0.045(7) 0.057(8) 0.018(6) -0.031(6) -0.026(5)
C97 0.029(2) 0.062(3) 0.052(3) -0.030(2) 0.0154(19) -0.0274(19)
C98 0.052(3) 0.070(3) 0.068(3) -0.036(3) 0.040(2) -0.034(2)
C99 0.038(2) 0.043(2) 0.037(2) -0.0119(19) 0.0211(18) -0.0044(18)
C100 0.0274(18) 0.0306(19) 0.0189(17) -0.0049(14) 0.0049(14) -0.0029(14)
C101 0.0182(16) 0.0179(16) 0.0282(18) 0.0023(14) 0.0027(13) 0.0047(12)
C102 0.0181(16) 0.0260(18) 0.0262(18) 0.0037(14) 0.0058(13) 0.0034(13)
C103 0.0174(16) 0.0281(19) 0.037(2) 0.0049(16) 0.0064(15) -0.0006(14)
C104 0.0224(18) 0.0219(17) 0.0317(19) 0.0041(14) 0.0053(15) -0.0006(13)
C105 0.051(3) 0.036(2) 0.0174(18) 0.0004(15) 0.0102(16) 0.0130(18)
C106 0.051(6) 0.049(6) 0.021(3) -0.004(4) -0.005(5) 0.014(5)
C107 0.082(3) 0.052(3) 0.023(2) 0.0024(19) -0.012(2) 0.031(2)
C108 0.045(2) 0.0246(19) 0.0263(19) 0.0047(15) -0.0036(16) 0.0115(16)
C109 0.028(7) 0.033(6) 0.015(4) 0.000(4) 0.003(5) -0.002(5)
C110 0.082(3) 0.052(3) 0.023(2) 0.0024(19) -0.012(2) 0.031(2)
C111 0.051(3) 0.036(2) 0.0174(18) 0.0004(15) 0.0102(16) 0.0130(18)

_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
Nd1 O2 2.194(2) . ?
Nd1 O3 2.206(2) . ?
Nd1 O1 2.2070(19) . ?
Nd1 O6 2.500(2) . ?
Nd1 O4 2.535(2) . ?
Nd1 O5 2.580(2) . ?
Nd2 O8 2.189(2) . ?
Nd2 O7 2.2101(19) . ?
Nd2 O9 2.2202(19) . ?
Nd2 O10 2.510(2) . ?
Nd2 O11 2.530(2) . ?
Nd2 O12 2.556(2) . ?
O1 C1 1.332(3) . ?
O2 C15 1.341(4) . ?
O3 C29 1.346(3) . ?
O4 C46 1.437(4) . ?
O4 C43 1.454(4) . ?
O5 C50 1.450(4) . ?
O5 C47 1.454(4) . ?
O6 C51 1.437(4) . ?
O6 C54 1.446(4) . ?
O7 C55 1.337(3) . ?
O8 C69 1.347(3) . ?
O9 C83 1.335(3) . ?
O10 C97 1.441(4) . ?
O10 C100 1.447(4) . ?
O11 C104 1.450(4) . ?
O11 C101 1.452(3) . ?
O12 C108 1.437(4) . ?
O12 C105 1.449(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.421(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.529(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.392(4) . ?
C4 C11 1.538(4) . ?
C5 C6 1.379(4) . ?
C7 C10 1.528(4) . ?
C7 C9 1.537(4) . ?
C7 C8 1.538(4) . ?
C11 C12 1.532(5) . ?
C11 C14 1.533(5) . ?
C11 C13 1.536(4) . ?
C15 C20 1.399(4) . ?
C15 C16 1.417(4) . ?
C16 C17 1.393(4) . ?
C16 C21 1.533(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.388(4) . ?
C18 C25 1.526(4) . ?
C19 C20 1.390(4) . ?
C21 C23 1.529(5) . ?
C21 C22 1.529(5) . ?
C21 C24 1.535(5) . ?
C25 C28 1.522(5) . ?
C25 C26 1.532(5) . ?
C25 C27 1.534(4) . ?
C29 C34 1.394(4) . ?
C29 C30 1.421(4) . ?
C30 C31 1.394(4) . ?
C30 C35 1.534(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.386(4) . ?
C32 C39 1.533(4) . ?
C33 C34 1.378(4) . ?
C35 C37 1.533(4) . ?
C35 C38 1.536(4) . ?
C35 C36 1.538(4) . ?
C39 C41 1.510(5) . ?
C39 C42 1.518(5) . ?
C39 C40 1.531(5) . ?
C43 C44 1.514(4) . ?
C44 C45 1.530(5) . ?
C45 C46 1.500(5) . ?
C47 C48 1.481(5) . ?
C48 C49 1.507(6) . ?
C49 C50 1.520(5) . ?
C51 C52 1.517(5) . ?
C52 C53 1.537(5) . ?
C53 C54 1.510(4) . ?
C55 C60 1.406(4) . ?
C55 C56 1.415(4) . ?
C56 C57 1.399(4) . ?
C56 C61 1.529(4) . ?
C57 C58 1.389(4) . ?
C58 C59 1.388(4) . ?
C58 C65 1.535(4) . ?
C59 C60 1.381(4) . ?
C61 C64 1.531(4) . ?
C61 C62 1.533(4) . ?
C61 C63 1.536(4) . ?
C65 C66 1.527(4) . ?
C65 C68 1.532(5) . ?
C65 C67 1.532(5) . ?
C69 C74 1.399(4) . ?
C69 C70 1.418(4) . ?
C70 C71 1.387(4) . ?
C70 C75 1.536(4) . ?
C71 C72 1.397(4) . ?
C72 C73 1.383(4) . ?
C72 C79 1.536(4) . ?
C73 C74 1.384(4) . ?
C75 C78 1.532(5) . ?
C75 C77 1.536(4) . ?
C75 C76 1.536(4) . ?
C79 C80 1.525(4) . ?
C79 C82 1.525(4) . ?
C79 C81 1.533(4) . ?
C83 C88 1.402(4) . ?
C83 C84 1.422(4) . ?
C84 C85 1.395(4) . ?
C84 C89 1.531(4) . ?
C85 C86 1.395(4) . ?
C86 C87 1.387(4) . ?
C86 C93 1.534(4) . ?
C87 C88 1.383(4) . ?
C89 C90 1.531(4) . ?
C89 C92 1.536(4) . ?
C89 C91 1.538(4) . ?
C93 C95B 1.503(11) . ?
C93 C94 1.508(7) . ?
C93 C95 1.530(7) . ?
C93 C96B 1.538(10) . ?
C93 C96 1.541(6) . ?
C93 C94B 1.556(12) . ?
C97 C98 1.438(5) . ?
C98 C99 1.518(5) . ?
C99 C100 1.500(5) . ?
C101 C102 1.513(4) . ?
C102 C103 1.517(4) . ?
C103 C104 1.504(4) . ?
C105 C106 1.459(9) . ?
C106 C107 1.462(10) . ?
C107 C108 1.482(5) . ?

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 Nd1 O3 112.60(8) . . ?
O2 Nd1 O1 135.40(8) . . ?
O3 Nd1 O1 106.35(8) . . ?
O2 Nd1 O6 82.64(7) . . ?
O3 Nd1 O6 87.37(8) . . ?
O1 Nd1 O6 78.20(7) . . ?
O2 Nd1 O4 106.81(7) . . ?
O3 Nd1 O4 79.53(7) . . ?
O1 Nd1 O4 100.71(7) . . ?
O6 Nd1 O4 166.02(7) . . ?
O2 Nd1 O5 78.99(7) . . ?
O3 Nd1 O5 151.85(7) . . ?
O1 Nd1 O5 76.72(7) . . ?
O6 Nd1 O5 120.22(7) . . ?
O4 Nd1 O5 72.47(7) . . ?
O8 Nd2 O7 133.21(8) . . ?
O8 Nd2 O9 110.27(7) . . ?
O7 Nd2 O9 111.06(8) . . ?
O8 Nd2 O10 83.36(7) . . ?
O7 Nd2 O10 78.86(7) . . ?
O9 Nd2 O10 85.67(7) . . ?
O8 Nd2 O11 104.98(7) . . ?
O7 Nd2 O11 104.33(7) . . ?
O9 Nd2 O11 77.68(7) . . ?
O10 Nd2 O11 163.10(7) . . ?
O8 Nd2 O12 78.82(7) . . ?
O7 Nd2 O12 78.07(8) . . ?
O9 Nd2 O12 147.57(7) . . ?
O10 Nd2 O12 126.73(7) . . ?
O11 Nd2 O12 69.89(7) . . ?
C1 O1 Nd1 146.07(19) . . ?
C15 O2 Nd1 158.33(19) . . ?
C29 O3 Nd1 152.66(19) . . ?
C46 O4 C43 105.8(2) . . ?
C46 O4 Nd1 126.35(18) . . ?
C43 O4 Nd1 125.57(17) . . ?
C50 O5 C47 109.0(2) . . ?
C50 O5 Nd1 129.69(18) . . ?
C47 O5 Nd1 121.29(18) . . ?
C51 O6 C54 104.9(2) . . ?
C51 O6 Nd1 127.70(18) . . ?
C54 O6 Nd1 125.53(17) . . ?
C55 O7 Nd2 150.67(19) . . ?
C69 O8 Nd2 155.07(18) . . ?
C83 O9 Nd2 156.05(19) . . ?
C97 O10 C100 108.3(2) . . ?
C97 O10 Nd2 127.47(19) . . ?
C100 O10 Nd2 123.14(17) . . ?
C104 O11 C101 109.4(2) . . ?
C104 O11 Nd2 124.31(18) . . ?
C101 O11 Nd2 123.82(17) . . ?
C108 O12 C105 109.4(2) . . ?
C108 O12 Nd2 126.01(19) . . ?
C105 O12 Nd2 121.26(19) . . ?
O1 C1 C6 119.9(3) . . ?
O1 C1 C2 121.8(3) . . ?
C6 C1 C2 118.3(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 122.3(3) . . ?
C1 C2 C7 120.1(2) . . ?
C4 C3 C2 124.2(3) . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 C11 119.8(3) . . ?
C3 C4 C11 123.5(3) . . ?
C6 C5 C4 121.1(3) . . ?
C5 C6 C1 122.1(3) . . ?
C10 C7 C2 112.3(2) . . ?
C10 C7 C9 107.3(2) . . ?
C2 C7 C9 110.0(2) . . ?
C10 C7 C8 107.4(2) . . ?
C2 C7 C8 110.3(2) . . ?
C9 C7 C8 109.4(2) . . ?
C12 C11 C14 108.5(3) . . ?
C12 C11 C13 108.1(3) . . ?
C14 C11 C13 108.2(3) . . ?
C12 C11 C4 112.5(3) . . ?
C14 C11 C4 109.6(3) . . ?
C13 C11 C4 109.9(3) . . ?
O2 C15 C20 119.1(3) . . ?
O2 C15 C16 122.6(3) . . ?
C20 C15 C16 118.2(3) . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 C21 121.7(3) . . ?
C15 C16 C21 121.0(3) . . ?
C16 C17 C18 124.9(3) . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C25 123.2(3) . . ?
C17 C18 C25 120.4(3) . . ?
C18 C19 C20 120.7(3) . . ?
C19 C20 C15 122.4(3) . . ?
C23 C21 C22 110.1(3) . . ?
C23 C21 C16 109.7(3) . . ?
C22 C21 C16 110.1(3) . . ?
C23 C21 C24 106.9(3) . . ?
C22 C21 C24 107.4(3) . . ?
C16 C21 C24 112.6(3) . . ?
C28 C25 C18 112.4(3) . . ?
C28 C25 C26 108.8(3) . . ?
C18 C25 C26 110.4(3) . . ?
C28 C25 C27 106.9(3) . . ?
C18 C25 C27 110.0(3) . . ?
C26 C25 C27 108.3(3) . . ?
O3 C29 C34 119.2(3) . . ?
O3 C29 C30 122.7(3) . . ?
C34 C29 C30 118.1(3) . . ?
C31 C30 C29 117.0(3) . . ?
C31 C30 C35 121.6(3) . . ?
C29 C30 C35 121.4(3) . . ?
C30 C31 C32 125.0(3) . . ?
C33 C32 C31 116.4(3) . . ?
C33 C32 C39 123.2(3) . . ?
C31 C32 C39 120.5(3) . . ?
C34 C33 C32 120.7(3) . . ?
C33 C34 C29 122.8(3) . . ?
C37 C35 C30 110.8(2) . . ?
C37 C35 C38 107.7(3) . . ?
C30 C35 C38 112.5(2) . . ?
C37 C35 C36 109.3(3) . . ?
C30 C35 C36 109.5(2) . . ?
C38 C35 C36 107.0(3) . . ?
C41 C39 C42 109.4(4) . . ?
C41 C39 C40 108.5(4) . . ?
C42 C39 C40 106.5(3) . . ?
C41 C39 C32 110.1(3) . . ?
C42 C39 C32 110.3(3) . . ?
C40 C39 C32 111.9(3) . . ?
O4 C43 C44 106.2(3) . . ?
C43 C44 C45 104.7(3) . . ?
C46 C45 C44 104.2(3) . . ?
O4 C46 C45 104.5(3) . . ?
O5 C47 C48 105.6(3) . . ?
C47 C48 C49 102.7(3) . . ?
C48 C49 C50 103.4(3) . . ?
O5 C50 C49 105.5(3) . . ?
O6 C51 C52 105.1(3) . . ?
C51 C52 C53 105.0(3) . . ?
C54 C53 C52 103.3(3) . . ?
O6 C54 C53 104.3(3) . . ?
O7 C55 C60 119.6(3) . . ?
O7 C55 C56 122.5(3) . . ?
C60 C55 C56 117.9(3) . . ?
C57 C56 C55 117.7(3) . . ?
C57 C56 C61 121.4(3) . . ?
C55 C56 C61 120.9(2) . . ?
C58 C57 C56 124.6(3) . . ?
C59 C58 C57 116.4(3) . . ?
C59 C58 C65 120.4(3) . . ?
C57 C58 C65 123.2(3) . . ?
C60 C59 C58 121.3(3) . . ?
C59 C60 C55 122.0(3) . . ?
C56 C61 C64 112.5(2) . . ?
C56 C61 C62 109.1(2) . . ?
C64 C61 C62 107.0(2) . . ?
C56 C61 C63 110.6(2) . . ?
C64 C61 C63 107.6(2) . . ?
C62 C61 C63 110.0(2) . . ?
C66 C65 C68 109.3(3) . . ?
C66 C65 C67 108.0(3) . . ?
C68 C65 C67 107.6(3) . . ?
C66 C65 C58 109.7(3) . . ?
C68 C65 C58 109.7(3) . . ?
C67 C65 C58 112.4(3) . . ?
O8 C69 C74 118.9(3) . . ?
O8 C69 C70 123.1(3) . . ?
C74 C69 C70 118.0(3) . . ?
C71 C70 C69 117.6(3) . . ?
C71 C70 C75 121.2(3) . . ?
C69 C70 C75 121.2(3) . . ?
C70 C71 C72 124.7(3) . . ?
C73 C72 C71 116.4(3) . . ?
C73 C72 C79 123.7(3) . . ?
C71 C72 C79 119.9(2) . . ?
C72 C73 C74 121.0(3) . . ?
C73 C74 C69 122.2(3) . . ?
C78 C75 C77 110.1(3) . . ?
C78 C75 C70 109.5(2) . . ?
C77 C75 C70 110.0(3) . . ?
C78 C75 C76 107.2(3) . . ?
C77 C75 C76 107.8(3) . . ?
C70 C75 C76 112.3(2) . . ?
C80 C79 C82 108.1(2) . . ?
C80 C79 C81 108.1(3) . . ?
C82 C79 C81 109.1(3) . . ?
C80 C79 C72 112.1(2) . . ?
C82 C79 C72 109.3(2) . . ?
C81 C79 C72 110.1(2) . . ?
O9 C83 C88 119.5(3) . . ?
O9 C83 C84 123.0(3) . . ?
C88 C83 C84 117.6(3) . . ?
C85 C84 C83 117.9(3) . . ?
C85 C84 C89 121.4(3) . . ?
C83 C84 C89 120.8(2) . . ?
C86 C85 C84 124.6(3) . . ?
C87 C86 C85 116.2(3) . . ?
C87 C86 C93 121.4(3) . . ?
C85 C86 C93 122.3(3) . . ?
C88 C87 C86 121.3(3) . . ?
C87 C88 C83 122.3(3) . . ?
C84 C89 C90 110.8(2) . . ?
C84 C89 C92 109.1(2) . . ?
C90 C89 C92 110.1(2) . . ?
C84 C89 C91 112.3(2) . . ?
C90 C89 C91 107.6(2) . . ?
C92 C89 C91 106.9(3) . . ?
C95B C93 C94 136.3(5) . . ?
C95B C93 C95 43.8(5) . . ?
C94 C93 C95 108.9(5) . . ?
C95B C93 C86 112.7(5) . . ?
C94 C93 C86 109.6(3) . . ?
C95 C93 C86 112.4(3) . . ?
C95B C93 C96B 107.5(7) . . ?
C94 C93 C96B 63.7(6) . . ?
C95 C93 C96B 133.4(5) . . ?
C86 C93 C96B 113.1(4) . . ?
C95B C93 C96 65.5(6) . . ?
C94 C93 C96 110.1(5) . . ?
C95 C93 C96 106.9(4) . . ?
C86 C93 C96 108.9(3) . . ?
C96B C93 C96 48.1(5) . . ?
C95B C93 C94B 108.4(8) . . ?
C94 C93 C94B 46.6(5) . . ?
C95 C93 C94B 67.0(6) . . ?
C86 C93 C94B 107.7(4) . . ?
C96B C93 C94B 107.2(7) . . ?
C96 C93 C94B 142.1(5) . . ?
C98 C97 O10 108.4(3) . . ?
C97 C98 C99 105.8(3) . . ?
C100 C99 C98 102.6(3) . . ?
O10 C100 C99 104.6(3) . . ?
O11 C101 C102 105.8(2) . . ?
C101 C102 C103 102.9(2) . . ?
C104 C103 C102 102.2(3) . . ?
O11 C104 C103 105.1(3) . . ?
O12 C105 C106 106.0(4) . . ?
C105 C106 C107 107.1(6) . . ?
C106 C107 C108 106.3(5) . . ?
O12 C108 C107 106.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.091

# Attachment '- JOSH04.CIF'

data_josh04
_database_code_depnum_ccdc_archive 'CCDC 767725'
#TrackingRef '- JOSH04.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H87 Gd O6, C7 H11 O0.5'
_chemical_formula_sum            'C61 H98 Gd O6.50'
_chemical_formula_weight         1092.64

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   24.1258(14)
_cell_length_b                   9.3193(6)
_cell_length_c                   27.4879(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.778(2)
_cell_angle_gamma                90.00
_cell_volume                     5947.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72464
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10451
_reflns_number_gt                8825
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 v2.0'
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Solvent molecule (O61 C55-C68) is disordered over a symmetry site such
that the components overlap. Anisotropic refinement of C-atoms restrained
gave the best solution for modelling disorder.
Relatively large ratio of ADP max/min for carbon atoms, due to the
contrast between rigid aromatic carbons and the carbons of the freely
rotating tert-butyl groups. Restraints not applied as this would not
reflect the true nature of the atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+31.3948P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10451
_refine_ls_number_parameters     729
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_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
Gd1 Gd 0.964686(11) 0.06619(3) 0.766918(10) 0.00958(9) Uani 1 1 d . . .
O1 O 1.04294(16) 0.1800(4) 0.76694(15) 0.0160(9) Uani 1 1 d . . .
O2 O 0.89662(17) -0.0598(5) 0.71748(15) 0.0209(9) Uani 1 1 d . . .
O3 O 0.97334(18) -0.0413(4) 0.83829(14) 0.0159(9) Uani 1 1 d . . .
O4 O 0.93294(17) 0.2598(5) 0.81484(16) 0.0184(9) Uani 1 1 d . . .
O5 O 0.91743(18) 0.2435(5) 0.69941(16) 0.0218(10) Uani 1 1 d . . .
O6 O 1.02161(18) -0.1325(5) 0.74799(17) 0.0219(10) Uani 1 1 d . . .
O61 O 1.087(2) -0.058(5) 0.608(2) 0.127(8) Uani 0.50 1 d P A -1
H61 H 1.1109 -0.1058 0.5981 0.153 Uiso 0.50 1 calc PR A -1
C1 C 1.0873(2) 0.2335(6) 0.7519(2) 0.0140(13) Uani 1 1 d . . .
C2 C 1.1348(2) 0.3021(6) 0.7855(2) 0.0137(12) Uani 1 1 d . . .
C3 C 1.1772(3) 0.3582(6) 0.7649(3) 0.0190(14) Uani 1 1 d . . .
H3 H 1.2092 0.4050 0.7872 0.023 Uiso 1 1 calc R . .
C4 C 1.1759(3) 0.3502(7) 0.7141(3) 0.0219(14) Uani 1 1 d . . .
C5 C 1.1297(3) 0.2776(8) 0.6827(3) 0.0263(15) Uani 1 1 d . . .
H5 H 1.1278 0.2662 0.6479 0.032 Uiso 1 1 calc R . .
C6 C 1.0866(3) 0.2219(7) 0.7012(2) 0.0193(14) Uani 1 1 d . . .
H6 H 1.0552 0.1738 0.6786 0.023 Uiso 1 1 calc R . .
C7 C 1.1401(3) 0.3142(7) 0.8422(2) 0.0220(14) Uani 1 1 d . . .
C8 C 1.1416(3) 0.1642(8) 0.8657(3) 0.0273(16) Uani 1 1 d . . .
H8A H 1.1066 0.1117 0.8486 0.041 Uiso 1 1 calc R . .
H8B H 1.1439 0.1735 0.9017 0.041 Uiso 1 1 calc R . .
H8C H 1.1754 0.1117 0.8619 0.041 Uiso 1 1 calc R . .
C9 C 1.0885(3) 0.3980(8) 0.8506(3) 0.0283(17) Uani 1 1 d . . .
H9A H 1.0877 0.4944 0.8361 0.042 Uiso 1 1 calc R . .
H9B H 1.0923 0.4055 0.8869 0.042 Uiso 1 1 calc R . .
H9C H 1.0527 0.3475 0.8340 0.042 Uiso 1 1 calc R . .
C10 C 1.1952(3) 0.3935(8) 0.8714(3) 0.0332(18) Uani 1 1 d . . .
H10A H 1.2290 0.3418 0.8674 0.050 Uiso 1 1 calc R . .
H10B H 1.1965 0.3983 0.9073 0.050 Uiso 1 1 calc R . .
H10C H 1.1950 0.4910 0.8579 0.050 Uiso 1 1 calc R . .
C11 C 1.2230(3) 0.4150(8) 0.6929(3) 0.0296(16) Uani 1 1 d . . .
C12 C 1.2712(3) 0.4816(9) 0.7340(3) 0.043(2) Uani 1 1 d . . .
H12A H 1.3003 0.5212 0.7190 0.065 Uiso 1 1 calc R . .
H12B H 1.2888 0.4081 0.7589 0.065 Uiso 1 1 calc R . .
H12C H 1.2555 0.5585 0.7507 0.065 Uiso 1 1 calc R . .
C13 C 1.1954(4) 0.5305(9) 0.6539(4) 0.054(3) Uani 1 1 d . . .
H13A H 1.1818 0.6101 0.6710 0.081 Uiso 1 1 calc R . .
H13B H 1.1628 0.4890 0.6284 0.081 Uiso 1 1 calc R . .
H13C H 1.2240 0.5662 0.6375 0.081 Uiso 1 1 calc R . .
C14 C 1.2488(3) 0.2997(8) 0.6659(3) 0.0333(18) Uani 1 1 d . . .
H14A H 1.2774 0.3435 0.6511 0.050 Uiso 1 1 calc R . .
H14B H 1.2182 0.2560 0.6391 0.050 Uiso 1 1 calc R . .
H14C H 1.2674 0.2257 0.6903 0.050 Uiso 1 1 calc R . .
C15 C 0.8758(2) -0.1096(6) 0.6702(2) 0.0170(13) Uani 1 1 d . . .
C16 C 0.8231(2) -0.1852(6) 0.6539(2) 0.0163(13) Uani 1 1 d . . .
C17 C 0.8055(3) -0.2272(7) 0.6032(2) 0.0203(14) Uani 1 1 d . . .
H17 H 0.7701 -0.2778 0.5922 0.024 Uiso 1 1 calc R . .
C18 C 0.8357(3) -0.2008(7) 0.5677(2) 0.0255(15) Uani 1 1 d . B .
C19 C 0.8881(3) -0.1283(8) 0.5849(3) 0.0269(16) Uani 1 1 d . . .
H19 H 0.9105 -0.1080 0.5622 0.032 Uiso 1 1 calc R . .
C20 C 0.9072(3) -0.0863(7) 0.6348(2) 0.0234(15) Uani 1 1 d . . .
H20 H 0.9434 -0.0394 0.6457 0.028 Uiso 1 1 calc R . .
C21 C 0.7877(3) -0.2214(7) 0.6912(2) 0.0217(14) Uani 1 1 d . . .
C22 C 0.7323(3) -0.3036(9) 0.6655(3) 0.0338(18) Uani 1 1 d . . .
H22A H 0.7091 -0.2468 0.6373 0.051 Uiso 1 1 calc R . .
H22B H 0.7103 -0.3210 0.6901 0.051 Uiso 1 1 calc R . .
H22C H 0.7423 -0.3956 0.6528 0.051 Uiso 1 1 calc R . .
C23 C 0.7702(3) -0.0843(7) 0.7139(2) 0.0228(14) Uani 1 1 d . . .
H23A H 0.8047 -0.0291 0.7305 0.034 Uiso 1 1 calc R . .
H23B H 0.7494 -0.1097 0.7388 0.034 Uiso 1 1 calc R . .
H23C H 0.7452 -0.0263 0.6870 0.034 Uiso 1 1 calc R . .
C24 C 0.8241(3) -0.3175(7) 0.7333(3) 0.0266(15) Uani 1 1 d . . .
H24A H 0.8318 -0.4090 0.7188 0.040 Uiso 1 1 calc R . .
H24B H 0.8030 -0.3354 0.7585 0.040 Uiso 1 1 calc R . .
H24C H 0.8606 -0.2695 0.7494 0.040 Uiso 1 1 calc R . .
C25 C 0.8135(3) -0.2485(8) 0.5121(3) 0.0338(18) Uani 1 1 d . . .
C26 C 0.7457(9) -0.291(3) 0.4997(6) 0.070(8) Uani 0.54(2) 1 d P B 1
H26D H 0.7307 -0.3120 0.4636 0.105 Uiso 0.54(2) 1 calc PR B 1
H26E H 0.7242 -0.2099 0.5085 0.105 Uiso 0.54(2) 1 calc PR B 1
H26F H 0.7412 -0.3750 0.5196 0.105 Uiso 0.54(2) 1 calc PR B 1
C27 C 0.8441(15) -0.365(3) 0.5013(8) 0.109(17) Uani 0.54(2) 1 d P B 1
H27A H 0.8306 -0.3871 0.4651 0.163 Uiso 0.54(2) 1 calc PR B 1
H27B H 0.8381 -0.4481 0.5210 0.163 Uiso 0.54(2) 1 calc PR B 1
H27C H 0.8852 -0.3411 0.5101 0.163 Uiso 0.54(2) 1 calc PR B 1
C28 C 0.8099(10) -0.113(2) 0.4790(6) 0.059(7) Uani 0.54(2) 1 d P B 1
H28A H 0.8488 -0.0780 0.4816 0.089 Uiso 0.54(2) 1 calc PR B 1
H28B H 0.7879 -0.0389 0.4908 0.089 Uiso 0.54(2) 1 calc PR B 1
H28C H 0.7907 -0.1372 0.4438 0.089 Uiso 0.54(2) 1 calc PR B 1
C29 C 0.9430(3) -0.1043(6) 0.8666(2) 0.0161(13) Uani 1 1 d . . .
C30 C 0.9680(2) -0.1689(6) 0.9138(2) 0.0131(12) Uani 1 1 d . . .
C31 C 0.9319(2) -0.2302(6) 0.9397(2) 0.0133(12) Uani 1 1 d . . .
H31 H 0.9493 -0.2737 0.9715 0.016 Uiso 1 1 calc R . .
C32 C 0.8718(3) -0.2323(7) 0.9224(2) 0.0165(13) Uani 1 1 d . . .
C33 C 0.8482(3) -0.1659(7) 0.8761(2) 0.0199(14) Uani 1 1 d . . .
H33 H 0.8075 -0.1628 0.8628 0.024 Uiso 1 1 calc R . .
C34 C 0.8824(3) -0.1044(6) 0.8490(2) 0.0194(14) Uani 1 1 d . . .
H34 H 0.8645 -0.0607 0.8173 0.023 Uiso 1 1 calc R . .
C35 C 1.0340(3) -0.1712(7) 0.9361(2) 0.0180(13) Uani 1 1 d . . .
C36 C 1.0573(3) -0.0179(7) 0.9442(3) 0.0230(15) Uani 1 1 d . . .
H36A H 1.0993 -0.0206 0.9579 0.034 Uiso 1 1 calc R . .
H36B H 1.0403 0.0318 0.9681 0.034 Uiso 1 1 calc R . .
H36C H 1.0474 0.0334 0.9119 0.034 Uiso 1 1 calc R . .
C37 C 1.0625(3) -0.2492(8) 0.8999(3) 0.0292(17) Uani 1 1 d . . .
H37A H 1.1044 -0.2473 0.9140 0.044 Uiso 1 1 calc R . .
H37B H 1.0521 -0.2011 0.8670 0.044 Uiso 1 1 calc R . .
H37C H 1.0492 -0.3489 0.8958 0.044 Uiso 1 1 calc R . .
C38 C 1.0526(3) -0.2476(8) 0.9873(3) 0.0313(17) Uani 1 1 d . . .
H38A H 1.0392 -0.3472 0.9834 0.047 Uiso 1 1 calc R . .
H38B H 1.0359 -0.1984 1.0115 0.047 Uiso 1 1 calc R . .
H38C H 1.0947 -0.2460 0.9998 0.047 Uiso 1 1 calc R . .
C39 C 0.8330(3) -0.2974(7) 0.9523(2) 0.0213(14) Uani 1 1 d . . .
C40 C 0.7915(3) -0.4060(8) 0.9189(3) 0.0312(17) Uani 1 1 d . . .
H40A H 0.8136 -0.4859 0.9104 0.047 Uiso 1 1 calc R . .
H40B H 0.7696 -0.3586 0.8877 0.047 Uiso 1 1 calc R . .
H40C H 0.7648 -0.4426 0.9372 0.047 Uiso 1 1 calc R . .
C41 C 0.7970(3) -0.1783(8) 0.9677(3) 0.0285(16) Uani 1 1 d . . .
H41A H 0.7746 -0.1281 0.9374 0.043 Uiso 1 1 calc R . .
H41B H 0.8227 -0.1100 0.9901 0.043 Uiso 1 1 calc R . .
H41C H 0.7709 -0.2207 0.9854 0.043 Uiso 1 1 calc R . .
C42 C 0.8672(3) -0.3739(8) 1.0000(3) 0.0303(17) Uani 1 1 d . . .
H42A H 0.8407 -0.4131 1.0180 0.046 Uiso 1 1 calc R . .
H42B H 0.8934 -0.3056 1.0219 0.046 Uiso 1 1 calc R . .
H42C H 0.8896 -0.4521 0.9908 0.046 Uiso 1 1 calc R . .
C43 C 0.9192(4) 0.4064(8) 0.7988(3) 0.047(2) Uani 1 1 d . . .
H43A H 0.9498 0.4466 0.7851 0.057 Uiso 1 1 calc R . .
H43B H 0.8824 0.4095 0.7719 0.057 Uiso 1 1 calc R . .
C44 C 0.9145(5) 0.4888(9) 0.8410(3) 0.056(3) Uani 1 1 d . . .
H44A H 0.8736 0.5111 0.8379 0.067 Uiso 1 1 calc R . .
H44B H 0.9357 0.5803 0.8424 0.067 Uiso 1 1 calc R . .
C45 C 0.9388(4) 0.4055(7) 0.8868(3) 0.038(2) Uani 1 1 d . . .
H45A H 0.9142 0.4129 0.9103 0.046 Uiso 1 1 calc R . .
H45B H 0.9780 0.4394 0.9042 0.046 Uiso 1 1 calc R . .
C46 C 0.9403(4) 0.2551(8) 0.8688(3) 0.0348(18) Uani 1 1 d . . .
H46A H 0.9776 0.2098 0.8860 0.042 Uiso 1 1 calc R . .
H46B H 0.9090 0.1983 0.8764 0.042 Uiso 1 1 calc R . .
C47 C 0.8561(3) 0.2497(8) 0.6725(3) 0.0306(17) Uani 1 1 d . . .
H47A H 0.8335 0.2863 0.6950 0.037 Uiso 1 1 calc R . .
H47B H 0.8416 0.1533 0.6603 0.037 Uiso 1 1 calc R . .
C48 C 0.8514(5) 0.3485(13) 0.6295(4) 0.082(4) Uani 1 1 d . . .
H48A H 0.8172 0.4111 0.6245 0.099 Uiso 1 1 calc R . .
H48B H 0.8487 0.2945 0.5979 0.099 Uiso 1 1 calc R . .
C49 C 0.9063(5) 0.4357(15) 0.6446(5) 0.106(6) Uani 1 1 d . . .
H49A H 0.9195 0.4613 0.6146 0.127 Uiso 1 1 calc R . .
H49B H 0.9005 0.5249 0.6622 0.127 Uiso 1 1 calc R . .
C50 C 0.9453(3) 0.3476(11) 0.6764(4) 0.061(3) Uani 1 1 d . . .
H50A H 0.9715 0.4061 0.7031 0.074 Uiso 1 1 calc R . .
H50B H 0.9689 0.2983 0.6572 0.074 Uiso 1 1 calc R . .
C51 C 1.0835(3) -0.1350(8) 0.7551(4) 0.040(2) Uani 1 1 d . . .
H51A H 1.0940 -0.0702 0.7305 0.048 Uiso 1 1 calc R . .
H51B H 1.1036 -0.1022 0.7897 0.048 Uiso 1 1 calc R . .
C52 C 1.0998(4) -0.2788(10) 0.7477(6) 0.096(5) Uani 1 1 d . . .
H52A H 1.1207 -0.3224 0.7804 0.115 Uiso 1 1 calc R . .
H52B H 1.1252 -0.2806 0.7248 0.115 Uiso 1 1 calc R . .
C53 C 1.0452(4) -0.3595(9) 0.7248(4) 0.056(3) Uani 1 1 d . . .
H53A H 1.0352 -0.3569 0.6874 0.067 Uiso 1 1 calc R . .
H53B H 1.0483 -0.4607 0.7362 0.067 Uiso 1 1 calc R . .
C54 C 1.0022(3) -0.2803(7) 0.7440(3) 0.0327(18) Uani 1 1 d . . .
H54A H 0.9633 -0.2888 0.7202 0.039 Uiso 1 1 calc R . .
H54B H 1.0011 -0.3177 0.7774 0.039 Uiso 1 1 calc R . .
C55 C 1.0490(7) 0.0057(19) 0.5677(5) 0.061(6) Uani 0.50 1 d PD A -1
C56 C 1.030(2) -0.077(3) 0.5232(10) 0.063(9) Uani 0.50 1 d PD A -1
C57 C 0.9901(8) -0.0184(17) 0.4810(5) 0.044(4) Uani 0.50 1 d PD A -1
H57 H 0.9766 -0.0747 0.4513 0.052 Uiso 0.50 1 calc PR A -1
C58 C 0.9697(19) 0.122(3) 0.4820(7) 0.034(6) Uani 0.50 1 d PD A -1
C59 C 0.9888(8) 0.2054(16) 0.5262(5) 0.066(6) Uani 0.50 1 d PD A -1
H59 H 0.9752 0.3007 0.5272 0.079 Uiso 0.50 1 calc PR A -1
C60 C 1.0282(8) 0.146(2) 0.5689(5) 0.074(7) Uani 0.50 1 d PD A -1
H60 H 1.0408 0.2015 0.5989 0.089 Uiso 0.50 1 calc PR A -1
C61 C 1.0520(9) -0.231(3) 0.5192(9) 0.075(7) Uani 0.50 1 d PD A -1
C62 C 1.0247(12) -0.308(3) 0.4666(9) 0.110(11) Uani 0.50 1 d PD A -1
H62A H 1.0327 -0.2505 0.4393 0.165 Uiso 0.50 1 calc PR A -1
H62B H 0.9830 -0.3166 0.4610 0.165 Uiso 0.50 1 calc PR A -1
H62C H 1.0417 -0.4034 0.4669 0.165 Uiso 0.50 1 calc PR A -1
C63 C 1.0391(19) -0.337(6) 0.5595(10) 0.150(19) Uani 0.50 1 d PDU A -1
H63A H 1.0551 -0.2974 0.5935 0.224 Uiso 0.50 1 calc PR A -1
H63B H 1.0570 -0.4302 0.5571 0.224 Uiso 0.50 1 calc PR A -1
H63C H 0.9974 -0.3492 0.5531 0.224 Uiso 0.50 1 calc PR A -1
C64 C 1.1180(12) -0.235(6) 0.5269(15) 0.19(2) Uani 0.50 1 d PDU A -1
H64A H 1.1279 -0.1797 0.5002 0.284 Uiso 0.50 1 calc PR A -1
H64B H 1.1305 -0.3350 0.5256 0.284 Uiso 0.50 1 calc PR A -1
H64C H 1.1375 -0.1940 0.5599 0.284 Uiso 0.50 1 calc PR A -1
C65 C 0.9267(8) 0.191(2) 0.4366(6) 0.046(4) Uani 0.50 1 d PD A -1
C66 C 0.908(3) 0.085(7) 0.392(3) 0.127(8) Uani 0.50 1 d PD A -1
H66A H 0.9422 0.0530 0.3820 0.191 Uiso 0.50 1 calc PR A -1
H66B H 0.8813 0.1324 0.3634 0.191 Uiso 0.50 1 calc PR A -1
H66C H 0.8893 0.0017 0.4025 0.191 Uiso 0.50 1 calc PR A -1
C67 C 0.8744(7) 0.232(2) 0.4545(10) 0.054(6) Uani 0.50 1 d PD A -1
H67A H 0.8455 0.2775 0.4268 0.081 Uiso 0.50 1 calc PR A -1
H67B H 0.8861 0.2991 0.4829 0.081 Uiso 0.50 1 calc PR A -1
H67C H 0.8580 0.1456 0.4655 0.081 Uiso 0.50 1 calc PR A -1
C68 C 0.9562(8) 0.318(3) 0.4226(12) 0.072(8) Uani 0.50 1 d PD A -1
H68A H 0.9916 0.2876 0.4146 0.108 Uiso 0.50 1 calc PR A -1
H68B H 0.9659 0.3858 0.4510 0.108 Uiso 0.50 1 calc PR A -1
H68C H 0.9307 0.3653 0.3930 0.108 Uiso 0.50 1 calc PR A -1
C261 C 0.7660(11) -0.164(3) 0.4852(7) 0.065(10) Uani 0.46(2) 1 d P B 2
H26A H 0.7517 -0.2009 0.4506 0.097 Uiso 0.46(2) 1 calc PR B 2
H26B H 0.7784 -0.0642 0.4841 0.097 Uiso 0.46(2) 1 calc PR B 2
H26C H 0.7353 -0.1688 0.5022 0.097 Uiso 0.46(2) 1 calc PR B 2
C271 C 0.7979(16) -0.408(3) 0.5090(8) 0.080(12) Uani 0.46(2) 1 d P B 2
H27D H 0.8315 -0.4646 0.5271 0.119 Uiso 0.46(2) 1 calc PR B 2
H27E H 0.7858 -0.4384 0.4735 0.119 Uiso 0.46(2) 1 calc PR B 2
H27F H 0.7662 -0.4245 0.5245 0.119 Uiso 0.46(2) 1 calc PR B 2
C281 C 0.8637(9) -0.239(3) 0.4841(7) 0.061(9) Uani 0.46(2) 1 d P B 2
H28D H 0.8967 -0.2969 0.5026 0.091 Uiso 0.46(2) 1 calc PR B 2
H28E H 0.8757 -0.1392 0.4829 0.091 Uiso 0.46(2) 1 calc PR B 2
H28F H 0.8494 -0.2763 0.4496 0.091 Uiso 0.46(2) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.00338(14) 0.01104(15) 0.01371(14) -0.00141(13) 0.00130(10) -0.00314(12)
O1 0.0047(19) 0.018(2) 0.026(2) -0.0002(19) 0.0052(17) -0.0077(17)
O2 0.015(2) 0.025(2) 0.021(2) -0.005(2) 0.0016(17) -0.005(2)
O3 0.021(2) 0.012(2) 0.015(2) 0.0030(17) 0.0042(17) -0.0007(17)
O4 0.014(2) 0.019(2) 0.021(2) -0.0017(18) 0.0025(18) 0.0039(18)
O5 0.012(2) 0.030(3) 0.020(2) 0.0056(19) -0.0019(18) -0.0044(19)
O6 0.012(2) 0.018(2) 0.037(3) -0.002(2) 0.009(2) -0.0038(18)
O61 0.107(14) 0.19(2) 0.064(7) 0.012(12) -0.008(7) 0.042(14)
C1 0.010(3) 0.007(3) 0.028(3) 0.001(2) 0.010(3) 0.000(2)
C2 0.007(3) 0.006(3) 0.029(3) -0.002(3) 0.006(2) 0.002(2)
C3 0.010(3) 0.011(3) 0.037(4) -0.007(3) 0.007(3) -0.003(2)
C4 0.016(3) 0.020(4) 0.033(4) -0.004(3) 0.014(3) -0.001(3)
C5 0.026(4) 0.032(4) 0.026(4) -0.003(3) 0.015(3) -0.004(3)
C6 0.011(3) 0.019(3) 0.027(3) -0.010(3) 0.004(3) -0.002(3)
C7 0.014(3) 0.029(4) 0.026(3) -0.009(3) 0.010(3) -0.003(3)
C8 0.019(3) 0.040(4) 0.025(4) -0.002(3) 0.009(3) 0.002(3)
C9 0.020(4) 0.033(4) 0.032(4) -0.014(3) 0.007(3) 0.007(3)
C10 0.022(4) 0.043(5) 0.035(4) -0.014(3) 0.007(3) -0.013(3)
C11 0.023(4) 0.024(4) 0.051(4) -0.002(3) 0.025(3) -0.007(3)
C12 0.034(4) 0.041(5) 0.070(6) -0.021(4) 0.040(4) -0.019(4)
C13 0.041(5) 0.040(5) 0.097(7) 0.027(5) 0.045(5) 0.006(4)
C14 0.024(4) 0.042(5) 0.040(4) -0.006(4) 0.022(3) -0.007(3)
C15 0.008(3) 0.014(3) 0.029(3) -0.003(3) 0.004(3) -0.001(2)
C16 0.012(3) 0.011(3) 0.022(3) 0.003(3) -0.001(2) 0.002(2)
C17 0.017(3) 0.014(3) 0.023(3) 0.001(3) -0.007(3) -0.005(3)
C18 0.032(4) 0.016(3) 0.025(3) 0.003(3) 0.000(3) 0.004(3)
C19 0.024(4) 0.033(4) 0.027(4) 0.000(3) 0.012(3) -0.004(3)
C20 0.015(3) 0.027(4) 0.027(3) -0.005(3) 0.004(3) -0.008(3)
C21 0.009(3) 0.027(4) 0.026(3) 0.004(3) -0.001(3) -0.005(3)
C22 0.024(4) 0.043(5) 0.031(4) 0.002(4) 0.001(3) -0.024(3)
C23 0.011(3) 0.028(4) 0.030(3) 0.008(3) 0.006(3) 0.001(3)
C24 0.021(4) 0.022(4) 0.033(4) 0.002(3) 0.001(3) -0.004(3)
C25 0.045(5) 0.033(4) 0.020(4) 0.000(3) 0.002(3) -0.004(4)
C26 0.076(15) 0.10(2) 0.028(9) -0.015(11) 0.000(9) -0.042(14)
C27 0.16(3) 0.10(3) 0.035(12) -0.041(15) -0.025(17) 0.08(3)
C28 0.068(15) 0.078(14) 0.021(8) 0.000(8) -0.007(8) -0.012(11)
C29 0.018(3) 0.007(3) 0.022(3) -0.003(2) 0.003(3) 0.001(2)
C30 0.010(3) 0.010(3) 0.017(3) -0.005(2) 0.001(2) 0.001(2)
C31 0.015(3) 0.012(3) 0.012(3) 0.001(2) 0.002(2) 0.002(2)
C32 0.014(3) 0.015(3) 0.021(3) -0.003(3) 0.005(3) -0.001(2)
C33 0.009(3) 0.022(4) 0.025(3) -0.005(3) -0.002(3) -0.001(3)
C34 0.019(3) 0.013(3) 0.023(3) 0.006(3) 0.000(3) 0.002(2)
C35 0.008(3) 0.018(3) 0.026(3) -0.003(3) 0.002(3) -0.001(2)
C36 0.011(3) 0.024(4) 0.032(4) -0.005(3) 0.001(3) -0.004(3)
C37 0.013(3) 0.031(4) 0.043(4) -0.005(3) 0.008(3) 0.010(3)
C38 0.017(4) 0.041(5) 0.032(4) 0.012(3) -0.002(3) 0.006(3)
C39 0.020(3) 0.024(4) 0.021(3) -0.005(3) 0.007(3) -0.004(3)
C40 0.029(4) 0.032(4) 0.037(4) -0.013(3) 0.014(3) -0.017(3)
C41 0.014(3) 0.037(4) 0.036(4) -0.010(3) 0.009(3) 0.000(3)
C42 0.024(4) 0.037(4) 0.033(4) 0.006(3) 0.013(3) -0.005(3)
C43 0.080(7) 0.020(4) 0.033(4) -0.003(3) -0.002(4) 0.028(4)
C44 0.103(8) 0.023(4) 0.033(5) -0.005(4) 0.004(5) 0.019(5)
C45 0.068(6) 0.016(4) 0.036(4) -0.001(3) 0.022(4) 0.004(3)
C46 0.056(5) 0.022(4) 0.030(4) 0.000(3) 0.018(4) 0.006(3)
C47 0.014(3) 0.033(4) 0.034(4) 0.000(3) -0.012(3) 0.003(3)
C48 0.068(7) 0.080(8) 0.065(7) 0.035(6) -0.039(6) -0.030(6)
C49 0.066(8) 0.115(11) 0.104(9) 0.077(9) -0.033(7) -0.040(8)
C50 0.025(4) 0.072(7) 0.083(7) 0.059(6) 0.008(4) -0.008(4)
C51 0.021(4) 0.029(4) 0.080(6) -0.010(4) 0.029(4) -0.002(3)
C52 0.029(5) 0.039(6) 0.213(15) -0.055(8) 0.022(7) 0.003(4)
C53 0.037(5) 0.024(4) 0.097(8) -0.025(5) 0.001(5) 0.005(4)
C54 0.028(4) 0.018(4) 0.043(4) -0.001(3) -0.006(3) -0.011(3)
C55 0.029(10) 0.118(19) 0.032(9) 0.015(11) 0.004(8) 0.008(11)
C56 0.044(16) 0.06(2) 0.09(2) 0.023(15) 0.029(17) 0.012(18)
C57 0.050(12) 0.047(11) 0.034(8) 0.003(8) 0.013(9) 0.010(9)
C58 0.040(13) 0.044(15) 0.020(9) 0.007(8) 0.013(9) 0.014(14)
C59 0.075(15) 0.080(17) 0.044(11) -0.022(12) 0.017(11) -0.012(13)
C60 0.059(14) 0.11(2) 0.049(12) -0.020(13) -0.001(10) 0.006(13)
C61 0.056(14) 0.078(18) 0.097(19) 0.042(15) 0.031(14) 0.022(12)
C62 0.18(3) 0.039(14) 0.13(2) -0.027(15) 0.07(2) 0.020(17)
C63 0.150(19) 0.150(19) 0.150(19) 0.0001(10) 0.041(5) 0.0000(10)
C64 0.19(2) 0.19(2) 0.19(2) 0.0000(10) 0.052(6) 0.0001(10)
C65 0.048(11) 0.055(11) 0.035(9) 0.007(9) 0.014(8) 0.002(9)
C66 0.107(14) 0.19(2) 0.064(7) 0.012(12) -0.008(7) 0.042(14)
C67 0.031(10) 0.043(11) 0.096(17) -0.004(11) 0.032(10) 0.008(8)
C68 0.021(10) 0.069(16) 0.13(2) 0.051(17) 0.020(12) 0.016(9)
C261 0.062(18) 0.09(2) 0.031(11) -0.010(12) -0.006(11) 0.040(16)
C271 0.14(3) 0.064(18) 0.029(11) -0.007(11) 0.008(15) -0.05(2)
C281 0.051(13) 0.11(2) 0.024(10) -0.041(13) 0.021(9) -0.028(14)

_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
Gd1 O3 2.162(4) . ?
Gd1 O1 2.165(4) . ?
Gd1 O2 2.170(4) . ?
Gd1 O6 2.444(4) . ?
Gd1 O4 2.475(4) . ?
Gd1 O5 2.515(4) . ?
O1 C1 1.343(7) . ?
O2 C15 1.343(7) . ?
O3 C29 1.341(7) . ?
O4 C43 1.446(8) . ?
O4 C46 1.446(8) . ?
O5 C50 1.423(8) . ?
O5 C47 1.465(7) . ?
O6 C54 1.449(8) . ?
O6 C51 1.451(8) . ?
O61 C55 1.36(8) . ?
C1 C6 1.393(9) . ?
C1 C2 1.413(8) . ?
C2 C3 1.400(8) . ?
C2 C7 1.532(8) . ?
C3 C4 1.389(9) . ?
C4 C5 1.386(9) . ?
C4 C11 1.535(8) . ?
C5 C6 1.379(9) . ?
C7 C8 1.537(10) . ?
C7 C9 1.539(8) . ?
C7 C10 1.541(9) . ?
C11 C12 1.515(11) . ?
C11 C14 1.532(10) . ?
C11 C13 1.538(11) . ?
C15 C20 1.403(9) . ?
C15 C16 1.415(8) . ?
C16 C17 1.398(8) . ?
C16 C21 1.538(9) . ?
C17 C18 1.389(9) . ?
C18 C19 1.398(10) . ?
C18 C25 1.541(9) . ?
C19 C20 1.380(9) . ?
C21 C23 1.532(9) . ?
C21 C22 1.535(8) . ?
C21 C24 1.536(9) . ?
C25 C27 1.39(2) . ?
C25 C261 1.42(2) . ?
C25 C271 1.53(2) . ?
C25 C28 1.54(2) . ?
C25 C281 1.605(19) . ?
C25 C26 1.63(2) . ?
C29 C30 1.409(8) . ?
C29 C34 1.410(9) . ?
C30 C31 1.389(8) . ?
C30 C35 1.542(8) . ?
C31 C32 1.398(8) . ?
C32 C33 1.392(9) . ?
C32 C39 1.529(8) . ?
C33 C34 1.378(9) . ?
C35 C36 1.530(9) . ?
C35 C38 1.532(9) . ?
C35 C37 1.538(9) . ?
C39 C42 1.524(9) . ?
C39 C41 1.537(9) . ?
C39 C40 1.540(9) . ?
C43 C44 1.420(11) . ?
C44 C45 1.459(11) . ?
C45 C46 1.489(10) . ?
C47 C48 1.479(12) . ?
C48 C49 1.513(14) . ?
C49 C50 1.370(13) . ?
C51 C52 1.427(11) . ?
C52 C53 1.500(12) . ?
C53 C54 1.481(11) . ?
C55 C60 1.405(8) . ?
C55 C56 1.413(9) . ?
C56 C57 1.403(9) . ?
C56 C61 1.54(3) . ?
C57 C58 1.404(9) . ?
C58 C59 1.409(8) . ?
C58 C65 1.53(2) . ?
C59 C60 1.406(8) . ?
C61 C64 1.55(3) . ?
C61 C63 1.58(3) . ?
C61 C62 1.59(3) . ?
C65 C68 1.49(2) . ?
C65 C67 1.52(2) . ?
C65 C66 1.54(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
O3 Gd1 O1 110.96(15) . . ?
O3 Gd1 O2 100.80(16) . . ?
O1 Gd1 O2 140.94(15) . . ?
O3 Gd1 O6 85.47(15) . . ?
O1 Gd1 O6 80.25(15) . . ?
O2 Gd1 O6 80.22(15) . . ?
O3 Gd1 O4 79.77(14) . . ?
O1 Gd1 O4 92.23(15) . . ?
O2 Gd1 O4 115.90(15) . . ?
O6 Gd1 O4 159.83(14) . . ?
O3 Gd1 O5 152.47(15) . . ?
O1 Gd1 O5 84.19(14) . . ?
O2 Gd1 O5 77.26(16) . . ?
O6 Gd1 O5 120.60(15) . . ?
O4 Gd1 O5 76.69(14) . . ?
C1 O1 Gd1 161.7(4) . . ?
C15 O2 Gd1 144.4(4) . . ?
C29 O3 Gd1 142.8(4) . . ?
C43 O4 C46 107.1(5) . . ?
C43 O4 Gd1 127.3(4) . . ?
C46 O4 Gd1 123.7(4) . . ?
C50 O5 C47 106.5(5) . . ?
C50 O5 Gd1 126.9(4) . . ?
C47 O5 Gd1 126.3(4) . . ?
C54 O6 C51 107.1(5) . . ?
C54 O6 Gd1 123.2(4) . . ?
C51 O6 Gd1 126.9(4) . . ?
O1 C1 C6 118.9(5) . . ?
O1 C1 C2 122.7(5) . . ?
C6 C1 C2 118.4(5) . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 C7 121.1(5) . . ?
C1 C2 C7 121.7(5) . . ?
C4 C3 C2 124.6(6) . . ?
C5 C4 C3 116.6(6) . . ?
C5 C4 C11 120.5(6) . . ?
C3 C4 C11 122.9(6) . . ?
C6 C5 C4 120.9(6) . . ?
C5 C6 C1 122.3(6) . . ?
C2 C7 C8 110.3(5) . . ?
C2 C7 C9 110.0(5) . . ?
C8 C7 C9 109.1(5) . . ?
C2 C7 C10 112.7(5) . . ?
C8 C7 C10 107.4(6) . . ?
C9 C7 C10 107.2(6) . . ?
C12 C11 C14 108.6(6) . . ?
C12 C11 C4 112.1(6) . . ?
C14 C11 C4 110.4(6) . . ?
C12 C11 C13 109.4(7) . . ?
C14 C11 C13 108.0(6) . . ?
C4 C11 C13 108.4(6) . . ?
O2 C15 C20 119.2(5) . . ?
O2 C15 C16 123.0(6) . . ?
C20 C15 C16 117.8(6) . . ?
C17 C16 C15 117.3(6) . . ?
C17 C16 C21 121.9(5) . . ?
C15 C16 C21 120.8(5) . . ?
C18 C17 C16 125.1(6) . . ?
C17 C18 C19 116.6(6) . . ?
C17 C18 C25 122.6(6) . . ?
C19 C18 C25 120.8(6) . . ?
C20 C19 C18 120.0(6) . . ?
C19 C20 C15 123.2(6) . . ?
C23 C21 C22 107.5(6) . . ?
C23 C21 C24 110.1(5) . . ?
C22 C21 C24 107.6(6) . . ?
C23 C21 C16 110.7(5) . . ?
C22 C21 C16 112.0(5) . . ?
C24 C21 C16 108.8(5) . . ?
C27 C25 C261 136.1(13) . . ?
C27 C25 C271 50.8(18) . . ?
C261 C25 C271 110.9(18) . . ?
C27 C25 C18 112.2(10) . . ?
C261 C25 C18 111.7(10) . . ?
C271 C25 C18 110.4(10) . . ?
C27 C25 C28 117.3(18) . . ?
C261 C25 C28 48.1(13) . . ?
C271 C25 C28 141.9(12) . . ?
C18 C25 C28 107.3(8) . . ?
C27 C25 C281 54.8(17) . . ?
C261 C25 C281 109.1(16) . . ?
C271 C25 C281 103.4(17) . . ?
C18 C25 C281 111.0(8) . . ?
C28 C25 C281 66.6(13) . . ?
C27 C25 C26 109.3(18) . . ?
C261 C25 C26 53.2(14) . . ?
C271 C25 C26 62.3(15) . . ?
C18 C25 C26 109.6(8) . . ?
C28 C25 C26 100.4(13) . . ?
C281 C25 C26 139.5(10) . . ?
O3 C29 C30 123.8(5) . . ?
O3 C29 C34 118.7(5) . . ?
C30 C29 C34 117.5(6) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 C35 120.9(5) . . ?
C29 C30 C35 120.6(5) . . ?
C30 C31 C32 124.6(5) . . ?
C33 C32 C31 115.7(5) . . ?
C33 C32 C39 120.7(5) . . ?
C31 C32 C39 123.5(5) . . ?
C34 C33 C32 121.6(6) . . ?
C33 C34 C29 122.1(6) . . ?
C36 C35 C38 107.2(5) . . ?
C36 C35 C37 108.9(5) . . ?
C38 C35 C37 107.6(5) . . ?
C36 C35 C30 110.2(5) . . ?
C38 C35 C30 112.7(5) . . ?
C37 C35 C30 110.2(5) . . ?
C42 C39 C32 112.3(5) . . ?
C42 C39 C41 108.4(5) . . ?
C32 C39 C41 109.6(6) . . ?
C42 C39 C40 108.6(6) . . ?
C32 C39 C40 109.5(5) . . ?
C41 C39 C40 108.3(5) . . ?
C44 C43 O4 109.0(7) . . ?
C43 C44 C45 108.3(7) . . ?
C44 C45 C46 104.8(6) . . ?
O4 C46 C45 107.7(6) . . ?
O5 C47 C48 106.0(6) . . ?
C47 C48 C49 104.1(7) . . ?
C50 C49 C48 104.6(9) . . ?
C49 C50 O5 111.5(7) . . ?
C52 C51 O6 108.0(6) . . ?
C51 C52 C53 106.6(7) . . ?
C54 C53 C52 102.7(7) . . ?
O6 C54 C53 105.0(6) . . ?
O61 C55 C60 123.2(18) . . ?
O61 C55 C56 117.1(18) . . ?
C60 C55 C56 119.7(7) . . ?
C57 C56 C55 119.3(7) . . ?
C57 C56 C61 118.4(15) . . ?
C55 C56 C61 122.2(15) . . ?
C56 C57 C58 121.0(7) . . ?
C57 C58 C59 119.7(7) . . ?
C57 C58 C65 122.6(12) . . ?
C59 C58 C65 117.6(13) . . ?
C60 C59 C58 119.5(7) . . ?
C55 C60 C59 120.8(7) . . ?
C56 C61 C64 112(4) . . ?
C56 C61 C63 113(3) . . ?
C64 C61 C63 106.2(19) . . ?
C56 C61 C62 114.7(17) . . ?
C64 C61 C62 105.6(18) . . ?
C63 C61 C62 104.4(19) . . ?
C68 C65 C67 112.5(15) . . ?
C68 C65 C58 106(2) . . ?
C67 C65 C58 106(2) . . ?
C68 C65 C66 111(2) . . ?
C67 C65 C66 109(2) . . ?
C58 C65 C66 111(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.034
_refine_diff_density_min         -3.986
_refine_diff_density_rms         0.136

# Attachment '- JOSH05.CIF'

data_josh05
_database_code_depnum_ccdc_archive 'CCDC 767726'
#TrackingRef '- JOSH05.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H91 Er O6.50'
_chemical_formula_sum            'C56 H91 Er O6.50'
_chemical_formula_weight         1035.55

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 c 1'
_symmetry_space_group_name_Hall  'P -3 c" c'

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

_cell_length_a                   24.9188(2)
_cell_length_b                   24.9188(2)
_cell_length_c                   16.7294(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8996.32(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      29.48

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3282
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81382
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9725
_reflns_number_gt                8872
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 v2.0'
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Attempts to include more atoms in the anisotropic model gave a less
satisfactory refinement. Structure is presented for connectivity only,
so a full anisotropic refinement was deemed unnecessary.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+66.9155P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         9725
_refine_ls_number_parameters     283
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.890
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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
Er1 Er 0.6667 1.3333 0.9316(6) 0.0276(3) Uani 1 3 d S . .
Er2 Er 0.3333 0.6667 0.8687(6) 0.0311(3) Uani 1 3 d S . .
Er3 Er 0.0000 1.0000 0.9343(6) 0.0245(3) Uani 1 3 d S . .
O1 O 0.5892(5) 1.2609(5) 0.8748(8) 0.031(3) Uiso 1 1 d . . .
O2 O 0.7402(6) 1.4018(6) 1.0291(9) 0.043(3) Uiso 1 1 d . . .
O3 O 0.3434(5) 0.7463(5) 0.9257(9) 0.032(2) Uiso 1 1 d . . .
O4 O 0.3260(6) 0.5919(6) 0.7733(9) 0.049(3) Uiso 1 1 d . . .
O5 O 0.0700(5) 0.9902(5) 0.9930(8) 0.030(2) Uiso 1 1 d . . .
O6 O -0.0687(5) 1.0070(5) 0.8373(8) 0.029(2) Uiso 1 1 d . . .
O7 O 0.008(3) 0.648(3) 0.869(3) 0.173(14) Uiso 0.50 1 d PD . .
C1 C 0.5382(8) 1.2400(8) 0.8297(12) 0.042(4) Uiso 1 1 d . . .
C2 C 0.4902(9) 1.1758(9) 0.8299(13) 0.049(5) Uiso 1 1 d . . .
C3 C 0.4374(10) 1.1609(11) 0.7845(14) 0.066(6) Uiso 1 1 d . . .
H3 H 0.4048 1.1190 0.7831 0.079 Uiso 1 1 calc R . .
C4 C 0.4312(9) 1.2033(8) 0.7429(12) 0.049(5) Uiso 1 1 d . . .
C5 C 0.4767(10) 1.2659(10) 0.7393(14) 0.062(5) Uiso 1 1 d . . .
H5 H 0.4707 1.2951 0.7099 0.075 Uiso 1 1 calc R . .
C6 C 0.5335(8) 1.2840(8) 0.7830(12) 0.045(4) Uiso 1 1 d . . .
H6 H 0.5672 1.3252 0.7799 0.054 Uiso 1 1 calc R . .
C7 C 0.4949(9) 1.1267(9) 0.8759(13) 0.052(5) Uiso 1 1 d . . .
C8 C 0.4372(11) 1.0631(11) 0.8677(16) 0.082(7) Uiso 1 1 d . . .
H8A H 0.4005 1.0658 0.8822 0.124 Uiso 1 1 calc R . .
H8B H 0.4406 1.0337 0.9032 0.124 Uiso 1 1 calc R . .
H8C H 0.4333 1.0488 0.8122 0.124 Uiso 1 1 calc R . .
C9 C 0.5504(9) 1.1230(10) 0.8518(14) 0.063(6) Uiso 1 1 d . . .
H9A H 0.5522 1.0908 0.8831 0.094 Uiso 1 1 calc R . .
H9B H 0.5878 1.1630 0.8617 0.094 Uiso 1 1 calc R . .
H9C H 0.5477 1.1129 0.7948 0.094 Uiso 1 1 calc R . .
C10 C 0.4979(11) 1.1437(11) 0.9668(15) 0.071(6) Uiso 1 1 d . . .
H10A H 0.4615 1.1471 0.9808 0.107 Uiso 1 1 calc R . .
H10B H 0.5356 1.1834 0.9770 0.107 Uiso 1 1 calc R . .
H10C H 0.4985 1.1113 0.9993 0.107 Uiso 1 1 calc R . .
C11 C 0.3643(8) 1.1835(8) 0.6893(8) 0.095(8) Uiso 1 1 d D . .
C12 C 0.3367(13) 1.2167(11) 0.7326(12) 0.121(11) Uiso 1 1 d D . .
H12A H 0.3274 1.2018 0.7879 0.181 Uiso 1 1 calc R A 1
H12B H 0.2984 1.2086 0.7058 0.181 Uiso 1 1 calc R A 1
H12C H 0.3662 1.2613 0.7324 0.181 Uiso 1 1 calc R A 1
C13 C 0.3829(11) 1.2060(10) 0.6052(9) 0.080(7) Uiso 1 1 d D . .
H13A H 0.4033 1.1851 0.5810 0.120 Uiso 1 1 calc R B 1
H13B H 0.4116 1.2509 0.6055 0.120 Uiso 1 1 calc R B 1
H13C H 0.3460 1.1969 0.5740 0.120 Uiso 1 1 calc R B 1
C14 C 0.3249(16) 1.1143(8) 0.6946(18) 0.189(19) Uiso 1 1 d D . .
H14A H 0.3469 1.0951 0.6700 0.283 Uiso 1 1 calc R C 1
H14B H 0.2857 1.1008 0.6665 0.283 Uiso 1 1 calc R C 1
H14C H 0.3165 1.1019 0.7509 0.283 Uiso 1 1 calc R C 1
C15 C 0.7605(8) 1.3908(8) 1.1052(12) 0.046(4) Uiso 1 1 d . . .
H15A H 0.7664 1.3544 1.1018 0.056 Uiso 1 1 calc R . .
H15B H 0.7295 1.3829 1.1473 0.056 Uiso 1 1 calc R . .
C16 C 0.8201(11) 1.4476(11) 1.1239(16) 0.073(6) Uiso 1 1 d . . .
H16A H 0.8155 1.4684 1.1717 0.088 Uiso 1 1 calc R . .
H16B H 0.8527 1.4369 1.1347 0.088 Uiso 1 1 calc R . .
C17 C 0.8365(10) 1.4878(11) 1.0553(15) 0.069(6) Uiso 1 1 d . . .
H17A H 0.8660 1.4831 1.0204 0.083 Uiso 1 1 calc R . .
H17B H 0.8554 1.5317 1.0719 0.083 Uiso 1 1 calc R . .
C18 C 0.7770(10) 1.4675(10) 1.0133(15) 0.065(6) Uiso 1 1 d . . .
H18A H 0.7563 1.4896 1.0342 0.078 Uiso 1 1 calc R . .
H18B H 0.7839 1.4754 0.9552 0.078 Uiso 1 1 calc R . .
C19 C 0.3743(7) 0.7941(7) 0.9756(11) 0.035(4) Uiso 1 1 d . D .
C20 C 0.3629(8) 0.8445(8) 0.9790(12) 0.041(4) Uiso 1 1 d . . .
C21 C 0.4020(9) 0.8944(8) 1.0294(12) 0.050(5) Uiso 1 1 d D D .
H21 H 0.3944 0.9280 1.0338 0.060 Uiso 1 1 calc R . .
C22 C 0.4502(11) 0.8974(11) 1.0720(15) 0.068(6) Uiso 1 1 d . . .
C23 C 0.4604(10) 0.8496(10) 1.0685(15) 0.069(6) Uiso 1 1 d D D .
H23 H 0.4943 0.8514 1.0969 0.083 Uiso 1 1 calc R . .
C24 C 0.4206(8) 0.7958(9) 1.0222(12) 0.048(4) Uiso 1 1 d . . .
H24 H 0.4262 0.7608 1.0238 0.057 Uiso 1 1 calc R D .
C25 C 0.3098(8) 0.8448(8) 0.9296(13) 0.047(4) Uiso 1 1 d . . .
C26 C 0.3232(9) 0.8473(9) 0.8416(13) 0.056(5) Uiso 1 1 d . . .
H26A H 0.3631 0.8843 0.8300 0.084 Uiso 1 1 calc R . .
H26B H 0.2904 0.8491 0.8115 0.084 Uiso 1 1 calc R . .
H26C H 0.3247 0.8102 0.8261 0.084 Uiso 1 1 calc R . .
C27 C 0.2472(9) 0.7856(9) 0.9495(13) 0.056(5) Uiso 1 1 d . . .
H27A H 0.2498 0.7488 0.9357 0.083 Uiso 1 1 calc R . .
H27B H 0.2139 0.7858 0.9186 0.083 Uiso 1 1 calc R . .
H27C H 0.2385 0.7850 1.0067 0.083 Uiso 1 1 calc R . .
C28 C 0.3021(10) 0.9003(10) 0.9500(15) 0.070(6) Uiso 1 1 d . . .
H28A H 0.3410 0.9387 0.9395 0.105 Uiso 1 1 calc R . .
H28B H 0.2913 0.8985 1.0066 0.105 Uiso 1 1 calc R . .
H28C H 0.2691 0.8992 0.9170 0.105 Uiso 1 1 calc R . .
C29 C 0.4970(8) 0.9510(10) 1.1161(12) 0.061(10) Uiso 0.60 1 d PD D 1
C29' C 0.4845(12) 0.9583(12) 1.1222(16) 0.050(12) Uiso 0.40 1 d PD D 2
C30 C 0.4648(12) 0.9589(16) 1.1907(15) 0.070(11) Uiso 0.60 1 d PD D 1
H30A H 0.4954 0.9936 1.2230 0.106 Uiso 0.60 1 calc PR D 1
H30B H 0.4466 0.9208 1.2226 0.106 Uiso 0.60 1 calc PR D 1
H30C H 0.4321 0.9673 1.1738 0.106 Uiso 0.60 1 calc PR D 1
C30' C 0.500(2) 0.951(3) 1.210(2) 0.18(5) Uiso 0.40 1 d PD D 2
H30D H 0.4620 0.9268 1.2400 0.269 Uiso 0.40 1 calc PR D 2
H30E H 0.5252 0.9917 1.2340 0.269 Uiso 0.40 1 calc PR D 2
H30F H 0.5239 0.9289 1.2099 0.269 Uiso 0.40 1 calc PR D 2
C31 C 0.5192(16) 1.0095(17) 1.0635(19) 0.097(15) Uiso 0.60 1 d PD D 1
H31A H 0.5519 1.0456 1.0916 0.146 Uiso 0.60 1 calc PR D 1
H31B H 0.4843 1.0161 1.0528 0.146 Uiso 0.60 1 calc PR D 1
H31C H 0.5356 1.0039 1.0129 0.146 Uiso 0.60 1 calc PR D 1
C31' C 0.5464(16) 0.995(3) 1.076(3) 0.10(2) Uiso 0.40 1 d PD D 2
H31D H 0.5673 0.9709 1.0737 0.156 Uiso 0.40 1 calc PR D 2
H31E H 0.5730 1.0344 1.1040 0.156 Uiso 0.40 1 calc PR D 2
H31F H 0.5381 1.0040 1.0219 0.156 Uiso 0.40 1 calc PR D 2
C32 C 0.5554(10) 0.9496(11) 1.1452(18) 0.091(13) Uiso 0.60 1 d PD D 1
H32A H 0.5828 0.9881 1.1738 0.136 Uiso 0.60 1 calc PR D 1
H32B H 0.5775 0.9457 1.0990 0.136 Uiso 0.60 1 calc PR D 1
H32C H 0.5430 0.9143 1.1811 0.136 Uiso 0.60 1 calc PR D 1
C32' C 0.4531(18) 0.9985(16) 1.124(3) 0.10(2) Uiso 0.40 1 d PD D 2
H32D H 0.4135 0.9762 1.1527 0.144 Uiso 0.40 1 calc PR D 2
H32E H 0.4457 1.0072 1.0694 0.144 Uiso 0.40 1 calc PR D 2
H32F H 0.4802 1.0376 1.1517 0.144 Uiso 0.40 1 calc PR D 2
C33 C 0.2908(11) 0.5703(10) 0.6995(14) 0.066(6) Uiso 1 1 d . . .
H33A H 0.3108 0.6018 0.6570 0.079 Uiso 1 1 calc R . .
H33B H 0.2481 0.5625 0.7076 0.079 Uiso 1 1 calc R . .
C34 C 0.2895(11) 0.5125(11) 0.6768(15) 0.071(6) Uiso 1 1 d . . .
H34A H 0.3174 0.5198 0.6309 0.085 Uiso 1 1 calc R . .
H34B H 0.2470 0.4803 0.6617 0.085 Uiso 1 1 calc R . .
C35 C 0.3108(11) 0.4925(11) 0.7488(15) 0.071(6) Uiso 1 1 d . . .
H35A H 0.2755 0.4642 0.7830 0.085 Uiso 1 1 calc R . .
H35B H 0.3343 0.4717 0.7332 0.085 Uiso 1 1 calc R . .
C36 C 0.3512(11) 0.5520(10) 0.7896(15) 0.068(6) Uiso 1 1 d . . .
H36A H 0.3517 0.5453 0.8479 0.082 Uiso 1 1 calc R . .
H36B H 0.3941 0.5708 0.7691 0.082 Uiso 1 1 calc R . .
C37 C 0.0820(6) 0.9536(6) 1.0381(10) 0.018(3) Uiso 1 1 d . . .
C38 C 0.1437(6) 0.9613(6) 1.0411(10) 0.023(3) Uiso 1 1 d . . .
C39 C 0.1512(7) 0.9197(6) 1.0873(10) 0.026(3) Uiso 1 1 d . . .
H39 H 0.1915 0.9247 1.0897 0.032 Uiso 1 1 calc R . .
C40 C 0.1051(6) 0.8714(6) 1.1303(10) 0.028(3) Uiso 1 1 d . . .
C41 C 0.0476(7) 0.8678(7) 1.1293(11) 0.029(3) Uiso 1 1 d . . .
H41 H 0.0148 0.8367 1.1602 0.035 Uiso 1 1 calc R . .
C42 C 0.0372(7) 0.9082(7) 1.0845(10) 0.027(3) Uiso 1 1 d . . .
H42 H -0.0027 0.9043 1.0861 0.033 Uiso 1 1 calc R . .
C43 C 0.1976(7) 1.0142(7) 0.9925(11) 0.028(3) Uiso 1 1 d . . .
C44 C 0.1844(9) 1.0036(11) 0.9005(15) 0.058(5) Uiso 1 1 d . . .
H44A H 0.1779 0.9627 0.8857 0.087 Uiso 1 1 calc R . .
H44B H 0.2199 1.0357 0.8707 0.087 Uiso 1 1 calc R . .
H44C H 0.1472 1.0059 0.8874 0.087 Uiso 1 1 calc R . .
C45 C 0.2597(8) 1.0166(9) 1.0088(13) 0.051(5) Uiso 1 1 d . . .
H45A H 0.2556 0.9763 0.9962 0.076 Uiso 1 1 calc R . .
H45B H 0.2708 1.0264 1.0653 0.076 Uiso 1 1 calc R . .
H45C H 0.2922 1.0486 0.9753 0.076 Uiso 1 1 calc R . .
C46 C 0.2067(7) 1.0773(7) 1.0158(11) 0.036(4) Uiso 1 1 d . . .
H46A H 0.2416 1.1097 0.9856 0.055 Uiso 1 1 calc R . .
H46B H 0.2156 1.0841 1.0731 0.055 Uiso 1 1 calc R . .
H46C H 0.1690 1.0787 1.0037 0.055 Uiso 1 1 calc R . .
C47 C 0.1198(9) 0.8280(9) 1.1772(13) 0.052(5) Uiso 1 1 d . . .
C48 C 0.1619(11) 0.8587(11) 1.2469(15) 0.076(7) Uiso 1 1 d . . .
H48A H 0.1440 0.8775 1.2814 0.113 Uiso 1 1 calc R . .
H48B H 0.2025 0.8908 1.2275 0.113 Uiso 1 1 calc R . .
H48C H 0.1667 0.8277 1.2773 0.113 Uiso 1 1 calc R . .
C49 C 0.1457(12) 0.7982(12) 1.1222(16) 0.088(8) Uiso 1 1 d . . .
H49A H 0.1526 0.7686 1.1525 0.132 Uiso 1 1 calc R . .
H49B H 0.1850 0.8302 1.0995 0.132 Uiso 1 1 calc R . .
H49C H 0.1162 0.7764 1.0789 0.132 Uiso 1 1 calc R . .
C50 C 0.0614(9) 0.7735(9) 1.2142(14) 0.059(5) Uiso 1 1 d . . .
H50A H 0.0425 0.7894 1.2517 0.089 Uiso 1 1 calc R . .
H50B H 0.0729 0.7462 1.2426 0.089 Uiso 1 1 calc R . .
H50C H 0.0317 0.7500 1.1717 0.089 Uiso 1 1 calc R . .
C51 C -0.1330(8) 0.9856(9) 0.8583(13) 0.049(4) Uiso 1 1 d . . .
H51A H -0.1369 0.9912 0.9161 0.059 Uiso 1 1 calc R . .
H51B H -0.1595 0.9412 0.8449 0.059 Uiso 1 1 calc R . .
C52 C -0.1512(10) 1.0236(10) 0.8110(14) 0.058(5) Uiso 1 1 d . . .
H52A H -0.1955 0.9993 0.7959 0.070 Uiso 1 1 calc R . .
H52B H -0.1444 1.0604 0.8417 0.070 Uiso 1 1 calc R . .
C53 C -0.1129(10) 1.0416(10) 0.7418(14) 0.059(5) Uiso 1 1 d . . .
H53A H -0.1015 1.0843 0.7259 0.071 Uiso 1 1 calc R . .
H53B H -0.1353 1.0134 0.6968 0.071 Uiso 1 1 calc R . .
C54 C -0.0560(7) 1.0386(8) 0.7615(11) 0.038(4) Uiso 1 1 d . . .
H54A H -0.0477 1.0154 0.7199 0.045 Uiso 1 1 calc R . .
H54B H -0.0195 1.0808 0.7657 0.045 Uiso 1 1 calc R . .
C55 C -0.049(3) 0.616(4) 0.909(6) 0.173(14) Uiso 0.50 1 d PD . .
H55A H -0.0484 0.5872 0.9497 0.208 Uiso 0.50 1 calc PR . .
H55B H -0.0832 0.5925 0.8714 0.208 Uiso 0.50 1 calc PR . .
C56 C -0.055(4) 0.665(4) 0.947(6) 0.173(14) Uiso 0.50 1 d PD . .
H56A H -0.0807 0.6763 0.9143 0.208 Uiso 0.50 1 calc PR . .
H56B H -0.0743 0.6517 1.0006 0.208 Uiso 0.50 1 calc PR . .
C57 C 0.006(4) 0.718(4) 0.956(5) 0.173(14) Uiso 0.50 1 d PD . .
H57A H 0.0176 0.7274 1.0126 0.208 Uiso 0.50 1 calc PR . .
H57B H 0.0091 0.7548 0.9294 0.208 Uiso 0.50 1 calc PR . .
C58 C 0.047(3) 0.700(3) 0.916(5) 0.173(14) Uiso 0.50 1 d PD . .
H58A H 0.0779 0.7336 0.8818 0.208 Uiso 0.50 1 calc PR . .
H58B H 0.0698 0.6889 0.9558 0.208 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0241(4) 0.0241(4) 0.0346(7) 0.000 0.000 0.01204(18)
Er2 0.0386(4) 0.0386(4) 0.0161(7) 0.000 0.000 0.0193(2)
Er3 0.0240(4) 0.0240(4) 0.0255(6) 0.000 0.000 0.01201(18)

_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
Er1 O1 2.098(10) 2_775 ?
Er1 O1 2.098(10) . ?
Er1 O1 2.098(10) 3_575 ?
Er1 O2 2.408(13) 3_575 ?
Er1 O2 2.408(13) . ?
Er1 O2 2.408(13) 2_775 ?
Er2 O3 2.100(10) . ?
Er2 O3 2.100(10) 2_665 ?
Er2 O3 2.100(10) 3_565 ?
Er2 O4 2.389(12) 3_565 ?
Er2 O4 2.389(13) 2_665 ?
Er2 O4 2.389(12) . ?
Er3 O5 2.119(10) . ?
Er3 O5 2.119(10) 3_465 ?
Er3 O5 2.119(10) 2_675 ?
Er3 O6 2.427(10) . ?
Er3 O6 2.427(10) 2_675 ?
Er3 O6 2.427(10) 3_465 ?
O1 C1 1.34(2) . ?
O2 C18 1.44(2) . ?
O2 C15 1.45(2) . ?
O3 C19 1.339(19) . ?
O4 C36 1.44(2) . ?
O4 C33 1.45(2) . ?
O5 C37 1.329(16) . ?
O6 C54 1.442(19) . ?
O6 C51 1.46(2) . ?
O7 C55 1.40(3) . ?
O7 C58 1.40(3) . ?
C1 C6 1.40(2) . ?
C1 C2 1.44(3) . ?
C2 C3 1.40(3) . ?
C2 C7 1.50(3) . ?
C3 C4 1.34(3) . ?
C4 C5 1.40(3) . ?
C4 C11 1.73(2) . ?
C5 C6 1.45(3) . ?
C7 C9 1.49(3) . ?
C7 C8 1.52(3) . ?
C7 C10 1.57(3) . ?
C11 C14 1.5002(12) . ?
C11 C13 1.5002(12) . ?
C11 C12 1.5002(11) . ?
C15 C16 1.48(3) . ?
C16 C17 1.44(3) . ?
C17 C18 1.48(3) . ?
C19 C24 1.38(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.41(2) . ?
C20 C25 1.56(2) . ?
C21 C22 1.36(3) . ?
C22 C23 1.34(3) . ?
C22 C29 1.46(3) . ?
C22 C29' 1.56(3) . ?
C23 C24 1.43(3) . ?
C25 C26 1.50(3) . ?
C25 C28 1.53(3) . ?
C25 C27 1.56(3) . ?
C29 C32 1.5498(17) . ?
C29 C31 1.5498(16) . ?
C29 C30 1.5500(16) . ?
C29' C30' 1.5499(16) . ?
C29' C31' 1.5498(18) . ?
C29' C32' 1.5498(16) . ?
C33 C34 1.47(3) . ?
C34 C35 1.50(3) . ?
C35 C36 1.48(3) . ?
C37 C42 1.366(19) . ?
C37 C38 1.450(18) . ?
C38 C39 1.379(19) . ?
C38 C43 1.56(2) . ?
C39 C40 1.38(2) . ?
C40 C41 1.39(2) . ?
C40 C47 1.52(2) . ?
C41 C42 1.38(2) . ?
C43 C46 1.52(2) . ?
C43 C45 1.54(2) . ?
C43 C44 1.57(3) . ?
C47 C48 1.50(3) . ?
C47 C49 1.52(3) . ?
C47 C50 1.54(3) . ?
C51 C52 1.47(3) . ?
C52 C53 1.42(3) . ?
C53 C54 1.49(2) . ?
C55 C56 1.45(3) . ?
C56 C57 1.43(3) . ?
C57 C58 1.47(3) . ?

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
O1 Er1 O1 101.1(3) 2_775 . ?
O1 Er1 O1 101.1(3) 2_775 3_575 ?
O1 Er1 O1 101.1(3) . 3_575 ?
O1 Er1 O2 88.9(4) 2_775 3_575 ?
O1 Er1 O2 88.7(4) . 3_575 ?
O1 Er1 O2 164.3(4) 3_575 3_575 ?
O1 Er1 O2 88.7(4) 2_775 . ?
O1 Er1 O2 164.3(4) . . ?
O1 Er1 O2 88.9(4) 3_575 . ?
O2 Er1 O2 79.2(5) 3_575 . ?
O1 Er1 O2 164.3(4) 2_775 2_775 ?
O1 Er1 O2 88.9(4) . 2_775 ?
O1 Er1 O2 88.7(4) 3_575 2_775 ?
O2 Er1 O2 79.2(5) 3_575 2_775 ?
O2 Er1 O2 79.2(5) . 2_775 ?
O3 Er2 O3 101.0(4) . 2_665 ?
O3 Er2 O3 101.0(4) . 3_565 ?
O3 Er2 O3 101.0(4) 2_665 3_565 ?
O3 Er2 O4 89.3(4) . 3_565 ?
O3 Er2 O4 87.5(4) 2_665 3_565 ?
O3 Er2 O4 165.0(4) 3_565 3_565 ?
O3 Er2 O4 87.5(4) . 2_665 ?
O3 Er2 O4 165.0(4) 2_665 2_665 ?
O3 Er2 O4 89.3(5) 3_565 2_665 ?
O4 Er2 O4 80.3(5) 3_565 2_665 ?
O3 Er2 O4 165.0(4) . . ?
O3 Er2 O4 89.3(4) 2_665 . ?
O3 Er2 O4 87.5(4) 3_565 . ?
O4 Er2 O4 80.3(5) 3_565 . ?
O4 Er2 O4 80.3(5) 2_665 . ?
O5 Er3 O5 100.3(4) . 3_465 ?
O5 Er3 O5 100.3(4) . 2_675 ?
O5 Er3 O5 100.3(4) 3_465 2_675 ?
O5 Er3 O6 165.6(4) . . ?
O5 Er3 O6 87.9(4) 3_465 . ?
O5 Er3 O6 89.8(4) 2_675 . ?
O5 Er3 O6 87.9(4) . 2_675 ?
O5 Er3 O6 89.8(4) 3_465 2_675 ?
O5 Er3 O6 165.6(4) 2_675 2_675 ?
O6 Er3 O6 80.2(4) . 2_675 ?
O5 Er3 O6 89.8(4) . 3_465 ?
O5 Er3 O6 165.6(4) 3_465 3_465 ?
O5 Er3 O6 87.9(4) 2_675 3_465 ?
O6 Er3 O6 80.2(4) . 3_465 ?
O6 Er3 O6 80.2(4) 2_675 3_465 ?
C1 O1 Er1 151.1(10) . . ?
C18 O2 C15 106.9(14) . . ?
C18 O2 Er1 120.4(11) . . ?
C15 O2 Er1 132.5(10) . . ?
C19 O3 Er2 150.3(10) . . ?
C36 O4 C33 107.1(15) . . ?
C36 O4 Er2 121.5(12) . . ?
C33 O4 Er2 130.8(11) . . ?
C37 O5 Er3 145.4(9) . . ?
C54 O6 C51 108.2(12) . . ?
C54 O6 Er3 131.1(9) . . ?
C51 O6 Er3 120.0(9) . . ?
C55 O7 C58 107(7) . . ?
O1 C1 C6 116.4(15) . . ?
O1 C1 C2 121.9(16) . . ?
C6 C1 C2 121.6(16) . . ?
C3 C2 C1 116.2(18) . . ?
C3 C2 C7 120.6(18) . . ?
C1 C2 C7 123.2(17) . . ?
C4 C3 C2 123(2) . . ?
C3 C4 C5 124(2) . . ?
C3 C4 C11 121.3(17) . . ?
C5 C4 C11 115.0(16) . . ?
C4 C5 C6 116.5(19) . . ?
C1 C6 C5 119.3(17) . . ?
C9 C7 C2 111.5(17) . . ?
C9 C7 C8 109.5(18) . . ?
C2 C7 C8 112.7(18) . . ?
C9 C7 C10 111.0(18) . . ?
C2 C7 C10 106.9(17) . . ?
C8 C7 C10 105.1(18) . . ?
C14 C11 C13 112.85(15) . . ?
C14 C11 C12 112.85(15) . . ?
C13 C11 C12 112.84(15) . . ?
C14 C11 C4 106.2(17) . . ?
C13 C11 C4 107.8(14) . . ?
C12 C11 C4 103.5(15) . . ?
O2 C15 C16 106.4(15) . . ?
C17 C16 C15 107.2(19) . . ?
C16 C17 C18 105(2) . . ?
O2 C18 C17 105.2(17) . . ?
O3 C19 C24 118.7(15) . . ?
O3 C19 C20 122.2(15) . . ?
C24 C19 C20 119.0(16) . . ?
C21 C20 C19 116.6(16) . . ?
C21 C20 C25 121.7(15) . . ?
C19 C20 C25 121.7(15) . . ?
C22 C21 C20 124.2(18) . . ?
C23 C22 C21 119(2) . . ?
C23 C22 C29 114(2) . . ?
C21 C22 C29 126(2) . . ?
C23 C22 C29' 129(2) . . ?
C21 C22 C29' 112(2) . . ?
C29 C22 C29' 16.6(13) . . ?
C22 C23 C24 120(2) . . ?
C19 C24 C23 120.8(18) . . ?
C26 C25 C28 107.9(16) . . ?
C26 C25 C27 110.2(15) . . ?
C28 C25 C27 106.8(16) . . ?
C26 C25 C20 110.4(15) . . ?
C28 C25 C20 112.0(16) . . ?
C27 C25 C20 109.5(15) . . ?
C22 C29 C32 118.1(18) . . ?
C22 C29 C31 109(2) . . ?
C32 C29 C31 107.53(16) . . ?
C22 C29 C30 107.1(19) . . ?
C32 C29 C30 107.51(15) . . ?
C31 C29 C30 107.52(15) . . ?
C30' C29' C31' 107.52(16) . . ?
C30' C29' C32' 107.52(15) . . ?
C31' C29' C32' 107.52(16) . . ?
C30' C29' C22 116(3) . . ?
C31' C29' C22 102(3) . . ?
C32' C29' C22 115.6(19) . . ?
O4 C33 C34 107.2(17) . . ?
C33 C34 C35 106(2) . . ?
C36 C35 C34 102.4(19) . . ?
O4 C36 C35 107.0(18) . . ?
O5 C37 C42 121.3(12) . . ?
O5 C37 C38 121.0(12) . . ?
C42 C37 C38 117.7(12) . . ?
C39 C38 C37 116.8(12) . . ?
C39 C38 C43 123.0(13) . . ?
C37 C38 C43 120.2(12) . . ?
C40 C39 C38 125.6(13) . . ?
C39 C40 C41 115.6(13) . . ?
C39 C40 C47 119.9(14) . . ?
C41 C40 C47 124.4(14) . . ?
C42 C41 C40 121.5(14) . . ?
C37 C42 C41 122.5(14) . . ?
C46 C43 C45 106.6(13) . . ?
C46 C43 C38 111.2(12) . . ?
C45 C43 C38 111.3(13) . . ?
C46 C43 C44 109.6(14) . . ?
C45 C43 C44 107.5(13) . . ?
C38 C43 C44 110.4(13) . . ?
C48 C47 C49 111.2(19) . . ?
C48 C47 C40 113.2(17) . . ?
C49 C47 C40 110.4(17) . . ?
C48 C47 C50 104.4(17) . . ?
C49 C47 C50 104.9(18) . . ?
C40 C47 C50 112.3(16) . . ?
O6 C51 C52 105.8(15) . . ?
C53 C52 C51 105.5(18) . . ?
C52 C53 C54 107.9(17) . . ?
O6 C54 C53 105.5(14) . . ?
O7 C55 C56 104(6) . . ?
C57 C56 C55 108(7) . . ?
C56 C57 C58 105(7) . . ?
O7 C58 C57 105(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.365
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.109

# Attachment '- JOSH06.CIF'

data_JOSH06
_database_code_depnum_ccdc_archive 'CCDC 767727'
#TrackingRef '- JOSH06.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Nd(dbp)3(dme)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H83 Nd O7'
_chemical_formula_weight         940.40

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.866(3)
_cell_length_b                   22.379(5)
_cell_length_c                   16.364(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.92(3)
_cell_angle_gamma                90.00
_cell_volume                     5225.7(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    12736
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1996
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55029
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.50
_reflns_number_total             23311
_reflns_number_gt                14258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Hooft, 1999)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Relatively large ratio of ADP max/min for carbon atoms, due to the
contrast between rigid aromatic carbons and the carbons of the freely
rotating tert-butyl groups. Restraints not applied as this would not
reflect the true nature of the atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(14)
_refine_ls_number_reflns         23311
_refine_ls_number_parameters     1089
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Nd1 Nd 0.42193(3) 0.008007(19) 0.83142(3) 0.02445(13) Uani 1 1 d . . .
Nd2 Nd 0.47724(3) -0.119927(19) 0.37569(3) 0.02297(12) Uani 1 1 d . . .
O1 O 0.3420(5) 0.0844(3) 0.7427(5) 0.0376(17) Uani 1 1 d . . .
O5 O 0.3288(5) -0.0192(3) 0.9215(4) 0.0326(16) Uani 1 1 d . . .
O2 O 0.3278(4) -0.0613(3) 0.7413(4) 0.0301(16) Uani 1 1 d . . .
O3 O 0.5333(4) -0.0453(3) 0.9419(4) 0.0306(16) Uani 1 1 d . . .
O8 O 0.3787(4) -0.1805(3) 0.2671(4) 0.0318(16) Uani 1 1 d . . .
O4 O 0.4331(5) 0.0843(3) 0.9591(4) 0.0373(16) Uani 1 1 d . . .
C15 C 0.2932(6) -0.1133(5) 0.7025(5) 0.025(2) Uani 1 1 d . . .
C16 C 0.1954(6) -0.1221(5) 0.6420(5) 0.030(2) Uani 1 1 d . . .
C54 C 0.2672(6) -0.2571(4) 0.0078(6) 0.027(2) Uani 1 1 d . . .
C33 C 0.7415(8) -0.0033(6) 1.1446(7) 0.051(3) Uani 1 1 d . . .
H33 H 0.7642 0.0313 1.1814 0.062 Uiso 1 1 calc R . .
C51 C 0.3408(7) -0.2073(4) 0.1840(6) 0.028(2) Uani 1 1 d . . .
C32 C 0.7966(8) -0.0534(6) 1.1638(7) 0.051(3) Uani 1 1 d . . .
C17 C 0.1679(7) -0.1784(4) 0.6039(6) 0.028(2) Uani 1 1 d . . .
H17 H 0.1037 -0.1840 0.5632 0.034 Uiso 1 1 calc R . .
C55 C 0.3483(7) -0.2243(4) 0.0418(6) 0.034(2) Uani 1 1 d . . .
H55 H 0.3803 -0.2179 0.0052 0.041 Uiso 1 1 calc R . .
C6 C 0.3334(7) 0.0943(4) 0.5943(6) 0.033(2) Uani 1 1 d . . .
H6 H 0.3868 0.0693 0.6114 0.040 Uiso 1 1 calc R . .
C56 C 0.3836(7) -0.2008(4) 0.1267(6) 0.031(2) Uani 1 1 d . . .
H56 H 0.4404 -0.1788 0.1479 0.037 Uiso 1 1 calc R . .
C2 C 0.2250(6) 0.1492(4) 0.6332(6) 0.029(2) Uani 1 1 d . . .
C52 C 0.2573(6) -0.2410(4) 0.1529(6) 0.033(2) Uani 1 1 d . . .
C4 C 0.2142(6) 0.1545(4) 0.4784(6) 0.028(2) Uani 1 1 d . . .
C29 C 0.6176(7) -0.0499(5) 1.0143(6) 0.033(2) Uani 1 1 d . . .
C34 C 0.6541(7) -0.0024(5) 1.0728(6) 0.044(3) Uani 1 1 d . . .
H34 H 0.6170 0.0326 1.0629 0.053 Uiso 1 1 calc R . .
C3 C 0.1845(6) 0.1690(4) 0.5442(6) 0.028(2) Uani 1 1 d . . .
H3 H 0.1319 0.1948 0.5265 0.033 Uiso 1 1 calc R . .
C53 C 0.2241(6) -0.2645(4) 0.0643(6) 0.035(2) Uani 1 1 d . . .
H53 H 0.1678 -0.2871 0.0418 0.042 Uiso 1 1 calc R . .
C18 C 0.2273(6) -0.2272(4) 0.6211(5) 0.025(2) Uani 1 1 d . . .
C31 C 0.7609(7) -0.1025(5) 1.1069(6) 0.038(3) Uani 1 1 d . . .
H31 H 0.7986 -0.1374 1.1192 0.046 Uiso 1 1 calc R . .
C5 C 0.2913(7) 0.1162(4) 0.5061(7) 0.035(2) Uani 1 1 d . . .
H5 H 0.3150 0.1050 0.4641 0.042 Uiso 1 1 calc R . .
C19 C 0.3203(7) -0.2191(4) 0.6833(6) 0.030(2) Uani 1 1 d . . .
H19 H 0.3627 -0.2518 0.6992 0.036 Uiso 1 1 calc R . .
C1 C 0.3009(6) 0.1074(4) 0.6592(6) 0.027(2) Uani 1 1 d . . .
C30 C 0.6724(7) -0.1032(4) 1.0322(6) 0.029(2) Uani 1 1 d . . .
C36 C 0.5459(8) -0.1813(5) 0.9731(8) 0.048(3) Uani 1 1 d . . .
H36A H 0.5208 -0.2147 0.9304 0.072 Uiso 1 1 calc R . .
H36B H 0.4998 -0.1489 0.9553 0.072 Uiso 1 1 calc R . .
H36C H 0.5594 -0.1949 1.0346 0.072 Uiso 1 1 calc R . .
C35 C 0.6363(7) -0.1587(5) 0.9716(7) 0.041(3) Uani 1 1 d . . .
C38 C 0.7056(8) -0.2115(5) 1.0025(8) 0.051(3) Uani 1 1 d . . .
H38A H 0.7191 -0.2225 1.0650 0.077 Uiso 1 1 calc R . .
H38B H 0.7639 -0.1998 0.9998 0.077 Uiso 1 1 calc R . .
H38C H 0.6779 -0.2457 0.9623 0.077 Uiso 1 1 calc R . .
C37 C 0.6184(7) -0.1434(5) 0.8726(6) 0.041(3) Uani 1 1 d . . .
H37A H 0.5963 -0.1792 0.8346 0.062 Uiso 1 1 calc R . .
H37B H 0.6767 -0.1295 0.8722 0.062 Uiso 1 1 calc R . .
H37C H 0.5707 -0.1120 0.8485 0.062 Uiso 1 1 calc R . .
O7 O 0.5174(5) -0.0137(3) 0.7404(4) 0.0350(17) Uani 1 1 d . . .
O6 O 0.5643(4) 0.0792(3) 0.8564(4) 0.0348(16) Uani 1 1 d . . .
O14 O 0.3628(4) -0.0945(3) 0.4440(4) 0.0349(17) Uani 1 1 d . . .
O10 O 0.5972(4) -0.0866(3) 0.5024(4) 0.0301(15) Uani 1 1 d . . .
O13 O 0.4507(5) -0.2028(3) 0.4778(4) 0.0369(16) Uani 1 1 d . . .
C82 C 0.8172(6) -0.1161(5) 0.7618(6) 0.034(2) Uani 1 1 d . . .
C49 C 0.6066(6) 0.0129(5) 0.7617(6) 0.038(2) Uani 1 1 d . . .
H49A H 0.6009 0.0428 0.7151 0.045 Uiso 1 1 calc R . .
H49B H 0.6520 -0.0181 0.7636 0.045 Uiso 1 1 calc R . .
C80 C 0.7463(6) -0.0541(4) 0.6230(6) 0.026(2) Uani 1 1 d . . .
C45 C 0.3554(7) 0.0110(5) 1.0051(6) 0.045(3) Uani 1 1 d . . .
H45A H 0.4167 -0.0040 1.0506 0.054 Uiso 1 1 calc R . .
H45B H 0.3083 0.0042 1.0286 0.054 Uiso 1 1 calc R . .
C7 C 0.1875(7) 0.1694(4) 0.7011(6) 0.035(2) Uani 1 1 d . . .
C44 C 0.3620(8) 0.0760(5) 0.9891(8) 0.046(3) Uani 1 1 d . . .
H44A H 0.3012 0.0908 0.9424 0.056 Uiso 1 1 calc R . .
H44B H 0.3779 0.0987 1.0459 0.056 Uiso 1 1 calc R . .
C50 C 0.4849(8) -0.0472(5) 0.6582(7) 0.045(3) Uani 1 1 d . . .
H50A H 0.4775 -0.0206 0.6080 0.068 Uiso 1 1 calc R . .
H50B H 0.4243 -0.0655 0.6458 0.068 Uiso 1 1 calc R . .
H50C H 0.5304 -0.0786 0.6643 0.068 Uiso 1 1 calc R . .
C12 C 0.2231(8) 0.1720(6) 0.3292(7) 0.059(4) Uani 1 1 d . . .
H12A H 0.2771 0.1986 0.3595 0.088 Uiso 1 1 calc R . .
H12B H 0.1875 0.1845 0.2659 0.088 Uiso 1 1 calc R . .
H12C H 0.2452 0.1309 0.3310 0.088 Uiso 1 1 calc R . .
C83 C 0.7421(6) -0.1551(4) 0.7233(6) 0.033(2) Uani 1 1 d . . .
H83 H 0.7398 -0.1899 0.7556 0.039 Uiso 1 1 calc R . .
C14 C 0.1290(8) 0.2403(5) 0.3752(6) 0.048(3) Uani 1 1 d . . .
H14A H 0.0909 0.2441 0.4085 0.072 Uiso 1 1 calc R . .
H14B H 0.0919 0.2525 0.3119 0.072 Uiso 1 1 calc R . .
H14C H 0.1844 0.2660 0.4032 0.072 Uiso 1 1 calc R . .
C84 C 0.6700(6) -0.1436(4) 0.6372(6) 0.031(2) Uani 1 1 d . . .
H84 H 0.6192 -0.1709 0.6127 0.037 Uiso 1 1 calc R . .
C81 C 0.8168(7) -0.0662(4) 0.7100(6) 0.032(2) Uani 1 1 d . . .
H81 H 0.8674 -0.0388 0.7356 0.039 Uiso 1 1 calc R . .
C11 C 0.1602(8) 0.1752(5) 0.3781(7) 0.044(3) Uani 1 1 d . . .
C58 C 0.1207(9) -0.2920(8) 0.1648(9) 0.086(6) Uani 1 1 d . . .
H58A H 0.0794 -0.2743 0.1060 0.129 Uiso 1 1 calc R . .
H58B H 0.0875 -0.2944 0.2030 0.129 Uiso 1 1 calc R . .
H58C H 0.1391 -0.3323 0.1551 0.129 Uiso 1 1 calc R . .
C21 C 0.1243(6) -0.0711(4) 0.6209(6) 0.034(2) Uani 1 1 d . . .
C8 C 0.1447(8) 0.1149(5) 0.7284(7) 0.052(3) Uani 1 1 d . . .
H8A H 0.1938 0.0852 0.7593 0.078 Uiso 1 1 calc R . .
H8B H 0.0952 0.0971 0.6738 0.078 Uiso 1 1 calc R . .
H8C H 0.1182 0.1281 0.7694 0.078 Uiso 1 1 calc R . .
C57 C 0.2068(8) -0.2539(5) 0.2109(7) 0.051(3) Uani 1 1 d . . .
C22 C 0.1489(7) -0.0216(5) 0.5731(7) 0.043(3) Uani 1 1 d . . .
H22A H 0.2116 -0.0065 0.6125 0.064 Uiso 1 1 calc R . .
H22B H 0.1031 0.0108 0.5592 0.064 Uiso 1 1 calc R . .
H22C H 0.1479 -0.0369 0.5166 0.064 Uiso 1 1 calc R . .
C79 C 0.6689(6) -0.0941(4) 0.5856(6) 0.026(2) Uani 1 1 d . . .
C9 C 0.2653(8) 0.1956(5) 0.7866(7) 0.052(3) Uani 1 1 d . . .
H9A H 0.2980 0.2270 0.7698 0.078 Uiso 1 1 calc R . .
H9B H 0.3098 0.1641 0.8202 0.078 Uiso 1 1 calc R . .
H9C H 0.2383 0.2128 0.8249 0.078 Uiso 1 1 calc R . .
C24 C 0.0230(7) -0.0916(5) 0.5595(7) 0.054(3) Uani 1 1 d . . .
H24A H -0.0197 -0.0575 0.5466 0.081 Uiso 1 1 calc R . .
H24B H 0.0048 -0.1228 0.5907 0.081 Uiso 1 1 calc R . .
H24C H 0.0198 -0.1075 0.5024 0.081 Uiso 1 1 calc R . .
C46 C 0.3141(8) -0.0818(5) 0.9317(8) 0.050(3) Uani 1 1 d . . .
H46A H 0.3678 -0.0977 0.9849 0.074 Uiso 1 1 calc R . .
H46B H 0.3077 -0.1035 0.8772 0.074 Uiso 1 1 calc R . .
H46C H 0.2570 -0.0869 0.9399 0.074 Uiso 1 1 calc R . .
C43 C 0.4822(9) 0.1398(5) 0.9890(8) 0.058(4) Uani 1 1 d . . .
H43A H 0.4371 0.1728 0.9712 0.088 Uiso 1 1 calc R . .
H43B H 0.5251 0.1453 0.9610 0.088 Uiso 1 1 calc R . .
H43C H 0.5181 0.1393 1.0553 0.088 Uiso 1 1 calc R . .
C47 C 0.5525(7) 0.1334(5) 0.8093(6) 0.043(3) Uani 1 1 d . . .
H47A H 0.6061 0.1596 0.8429 0.064 Uiso 1 1 calc R . .
H47B H 0.4948 0.1529 0.8034 0.064 Uiso 1 1 calc R . .
H47C H 0.5483 0.1255 0.7487 0.064 Uiso 1 1 calc R . .
C23 C 0.1226(7) -0.0491(5) 0.7104(7) 0.046(3) Uani 1 1 d . . .
H23A H 0.1845 -0.0336 0.7515 0.068 Uiso 1 1 calc R . .
H23B H 0.1064 -0.0826 0.7395 0.068 Uiso 1 1 calc R . .
H23C H 0.0758 -0.0174 0.6964 0.068 Uiso 1 1 calc R . .
C59 C 0.2741(9) -0.2850(5) 0.2998(8) 0.057(3) Uani 1 1 d . . .
H59A H 0.2873 -0.3257 0.2862 0.086 Uiso 1 1 calc R . .
H59B H 0.2451 -0.2868 0.3417 0.086 Uiso 1 1 calc R . .
H59C H 0.3328 -0.2624 0.3279 0.086 Uiso 1 1 calc R . .
C13 C 0.0765(7) 0.1351(6) 0.3307(7) 0.059(3) Uani 1 1 d . . .
H13A H 0.0974 0.0936 0.3344 0.089 Uiso 1 1 calc R . .
H13B H 0.0429 0.1470 0.2668 0.089 Uiso 1 1 calc R . .
H13C H 0.0346 0.1388 0.3602 0.089 Uiso 1 1 calc R . .
C60 C 0.1709(8) -0.1930(6) 0.2336(8) 0.061(4) Uani 1 1 d . . .
H60A H 0.2225 -0.1641 0.2567 0.091 Uiso 1 1 calc R . .
H60B H 0.1482 -0.2000 0.2797 0.091 Uiso 1 1 calc R . .
H60C H 0.1197 -0.1772 0.1783 0.091 Uiso 1 1 calc R . .
C48 C 0.6393(7) 0.0424(6) 0.8536(7) 0.049(3) Uani 1 1 d . . .
H48A H 0.6582 0.0115 0.9016 0.059 Uiso 1 1 calc R . .
H48B H 0.6947 0.0678 0.8655 0.059 Uiso 1 1 calc R . .
C10 C 0.1107(9) 0.2170(6) 0.6624(8) 0.060(4) Uani 1 1 d . . .
H10A H 0.0954 0.2317 0.7106 0.089 Uiso 1 1 calc R . .
H10B H 0.0547 0.1995 0.6136 0.089 Uiso 1 1 calc R . .
H10C H 0.1330 0.2502 0.6380 0.089 Uiso 1 1 calc R . .
O12 O 0.5863(4) -0.1097(3) 0.2935(4) 0.0316(16) Uani 1 1 d . . .
O11 O 0.5947(5) -0.2037(3) 0.3941(4) 0.0365(17) Uani 1 1 d . . .
C89 C 0.8989(6) -0.1250(5) 0.8561(6) 0.038(2) Uani 1 1 d . . .
C92 C 0.9919(6) -0.1184(6) 0.8510(6) 0.048(3) Uani 1 1 d . . .
H92A H 0.9962 -0.1486 0.8096 0.072 Uiso 1 1 calc R . .
H92B H 1.0435 -0.1239 0.9116 0.072 Uiso 1 1 calc R . .
H92C H 0.9959 -0.0785 0.8284 0.072 Uiso 1 1 calc R . .
C99 C 0.3252(7) -0.1426(5) 0.4757(7) 0.043(3) Uani 1 1 d . . .
H99A H 0.2754 -0.1632 0.4232 0.051 Uiso 1 1 calc R . .
H99B H 0.2968 -0.1265 0.5144 0.051 Uiso 1 1 calc R . .
C98 C 0.4007(8) -0.1860(5) 0.5291(7) 0.044(3) Uani 1 1 d . . .
H98A H 0.4444 -0.1675 0.5872 0.053 Uiso 1 1 calc R . .
H98B H 0.3729 -0.2219 0.5430 0.053 Uiso 1 1 calc R . .
C100 C 0.2984(8) -0.0445(5) 0.4123(8) 0.053(3) Uani 1 1 d . . .
H10D H 0.2422 -0.0565 0.3582 0.079 Uiso 1 1 calc R . .
H10E H 0.3288 -0.0110 0.3972 0.079 Uiso 1 1 calc R . .
H10F H 0.2807 -0.0323 0.4602 0.079 Uiso 1 1 calc R . .
C91 C 0.8925(7) -0.0778(5) 0.9223(6) 0.051(3) Uani 1 1 d . . .
H91A H 0.9459 -0.0825 0.9821 0.076 Uiso 1 1 calc R . .
H91B H 0.8340 -0.0833 0.9279 0.076 Uiso 1 1 calc R . .
H91C H 0.8937 -0.0377 0.8989 0.076 Uiso 1 1 calc R . .
C90 C 0.8980(7) -0.1884(5) 0.8924(7) 0.048(3) Uani 1 1 d . . .
H90A H 0.9117 -0.2176 0.8552 0.072 Uiso 1 1 calc R . .
H90B H 0.8362 -0.1967 0.8896 0.072 Uiso 1 1 calc R . .
H90C H 0.9457 -0.1912 0.9556 0.072 Uiso 1 1 calc R . .
C42 C 0.9111(11) -0.0095(9) 1.3167(9) 0.113(7) Uani 1 1 d . . .
H42A H 0.8667 -0.0196 1.3414 0.169 Uiso 1 1 calc R . .
H42B H 0.8987 0.0312 1.2919 0.169 Uiso 1 1 calc R . .
H42C H 0.9752 -0.0118 1.3651 0.169 Uiso 1 1 calc R . .
C40 C 0.9271(9) -0.1153(8) 1.2837(9) 0.101(5) Uani 1 1 d . . .
H40A H 0.9322 -0.1434 1.2402 0.151 Uiso 1 1 calc R . .
H40B H 0.8792 -0.1294 1.3017 0.151 Uiso 1 1 calc R . .
H40C H 0.9875 -0.1125 1.3374 0.151 Uiso 1 1 calc R . .
C39 C 0.8997(8) -0.0544(7) 1.2399(7) 0.065(4) Uani 1 1 d . . .
C41 C 0.9633(9) -0.0350(12) 1.1962(10) 0.171(12) Uani 1 1 d . . .
H41A H 0.9868 -0.0705 1.1777 0.256 Uiso 1 1 calc R . .
H41B H 1.0162 -0.0120 1.2403 0.256 Uiso 1 1 calc R . .
H41C H 0.9275 -0.0102 1.1429 0.256 Uiso 1 1 calc R . .
C85 C 0.7532(6) 0.0030(5) 0.5721(6) 0.035(2) Uani 1 1 d . . .
C20 C 0.3516(6) -0.1632(4) 0.7223(6) 0.030(2) Uani 1 1 d . . .
H20 H 0.4156 -0.1588 0.7643 0.036 Uiso 1 1 calc R . .
C25 C 0.1886(7) -0.2861(4) 0.5725(6) 0.034(2) Uani 1 1 d . . .
C61 C 0.2227(7) -0.2836(4) -0.0897(6) 0.033(2) Uani 1 1 d . . .
C94 C 0.6825(7) -0.1793(5) 0.4044(7) 0.043(3) Uani 1 1 d . . .
H94A H 0.7281 -0.2119 0.4148 0.052 Uiso 1 1 calc R . .
H94B H 0.7080 -0.1523 0.4577 0.052 Uiso 1 1 calc R . .
C96 C 0.5669(8) -0.0770(5) 0.2121(6) 0.041(3) Uani 1 1 d . . .
H96A H 0.6200 -0.0508 0.2220 0.061 Uiso 1 1 calc R . .
H96B H 0.5104 -0.0528 0.1959 0.061 Uiso 1 1 calc R . .
H96C H 0.5571 -0.1050 0.1627 0.061 Uiso 1 1 calc R . .
C87 C 0.7492(7) -0.0158(5) 0.4785(7) 0.043(3) Uani 1 1 d . . .
H87A H 0.6874 -0.0326 0.4401 0.065 Uiso 1 1 calc R . .
H87B H 0.7976 -0.0458 0.4882 0.065 Uiso 1 1 calc R . .
H87C H 0.7601 0.0193 0.4486 0.065 Uiso 1 1 calc R . .
C26 C 0.1053(7) -0.3078(5) 0.5898(7) 0.041(3) Uani 1 1 d . . .
H26A H 0.0776 -0.3434 0.5530 0.062 Uiso 1 1 calc R . .
H26B H 0.0581 -0.2762 0.5732 0.062 Uiso 1 1 calc R . .
H26C H 0.1276 -0.3176 0.6543 0.062 Uiso 1 1 calc R . .
C27 C 0.1554(8) -0.2772(5) 0.4693(7) 0.046(3) Uani 1 1 d . . .
H27A H 0.2073 -0.2616 0.4584 0.069 Uiso 1 1 calc R . .
H27B H 0.1032 -0.2487 0.4461 0.069 Uiso 1 1 calc R . .
H27C H 0.1347 -0.3155 0.4380 0.069 Uiso 1 1 calc R . .
C95 C 0.6674(7) -0.1450(5) 0.3191(7) 0.043(3) Uani 1 1 d . . .
H95A H 0.7222 -0.1193 0.3309 0.051 Uiso 1 1 calc R . .
H95B H 0.6595 -0.1732 0.2697 0.051 Uiso 1 1 calc R . .
C93 C 0.5683(7) -0.2568(4) 0.3368(7) 0.043(3) Uani 1 1 d . . .
H93A H 0.5643 -0.2469 0.2769 0.064 Uiso 1 1 calc R . .
H93B H 0.5073 -0.2712 0.3301 0.064 Uiso 1 1 calc R . .
H93C H 0.6155 -0.2880 0.3650 0.064 Uiso 1 1 calc R . .
C86 C 0.8455(7) 0.0369(5) 0.6244(7) 0.048(3) Uani 1 1 d . . .
H86A H 0.8457 0.0731 0.5909 0.073 Uiso 1 1 calc R . .
H86B H 0.8982 0.0113 0.6308 0.073 Uiso 1 1 calc R . .
H86C H 0.8516 0.0478 0.6847 0.073 Uiso 1 1 calc R . .
C88 C 0.6720(8) 0.0449(5) 0.5574(7) 0.049(3) Uani 1 1 d . . .
H88A H 0.6796 0.0607 0.6161 0.074 Uiso 1 1 calc R . .
H88B H 0.6128 0.0229 0.5286 0.074 Uiso 1 1 calc R . .
H88C H 0.6714 0.0780 0.5180 0.074 Uiso 1 1 calc R . .
C28 C 0.2624(8) -0.3352(5) 0.6035(8) 0.061(3) Uani 1 1 d . . .
H28A H 0.3172 -0.3218 0.5956 0.091 Uiso 1 1 calc R . .
H28B H 0.2365 -0.3712 0.5670 0.091 Uiso 1 1 calc R . .
H28C H 0.2811 -0.3442 0.6677 0.091 Uiso 1 1 calc R . .
O9 O 0.4195(4) -0.0353(3) 0.2986(4) 0.0319(15) Uani 1 1 d . . .
C65 C 0.3498(6) -0.0049(4) 0.2335(6) 0.025(2) Uani 1 1 d . . .
C68 C 0.1934(6) 0.0540(4) 0.0974(6) 0.030(2) Uani 1 1 d . . .
C67 C 0.2741(6) 0.0845(4) 0.1521(6) 0.026(2) Uani 1 1 d . . .
H67 H 0.2757 0.1264 0.1437 0.031 Uiso 1 1 calc R . .
C66 C 0.3558(6) 0.0565(4) 0.2211(5) 0.025(2) Uani 1 1 d . . .
C74 C 0.4323(7) 0.1596(4) 0.2476(7) 0.039(2) Uani 1 1 d . . .
H74A H 0.4208 0.1611 0.1837 0.058 Uiso 1 1 calc R . .
H74B H 0.4903 0.1810 0.2849 0.058 Uiso 1 1 calc R . .
H74C H 0.3798 0.1782 0.2543 0.058 Uiso 1 1 calc R . .
C69 C 0.1908(7) -0.0069(4) 0.1118(6) 0.037(2) Uani 1 1 d . . .
H69 H 0.1357 -0.0290 0.0763 0.044 Uiso 1 1 calc R . .
C71 C 0.4416(6) 0.0945(4) 0.2784(6) 0.032(2) Uani 1 1 d . . .
C73 C 0.4601(7) 0.0941(5) 0.3781(6) 0.043(3) Uani 1 1 d . . .
H73A H 0.4054 0.1101 0.3837 0.064 Uiso 1 1 calc R . .
H73B H 0.5151 0.1188 0.4135 0.064 Uiso 1 1 calc R . .
H73C H 0.4718 0.0530 0.4011 0.064 Uiso 1 1 calc R . .
C72 C 0.5275(6) 0.0680(5) 0.2702(7) 0.041(3) Uani 1 1 d . . .
H72A H 0.5324 0.0252 0.2847 0.061 Uiso 1 1 calc R . .
H72B H 0.5845 0.0884 0.3127 0.061 Uiso 1 1 calc R . .
H72C H 0.5202 0.0734 0.2080 0.061 Uiso 1 1 calc R . .
C70 C 0.2683(7) -0.0360(4) 0.1779(6) 0.031(2) Uani 1 1 d . . .
H70 H 0.2657 -0.0780 0.1853 0.037 Uiso 1 1 calc R . .
C62 C 0.2880(9) -0.2825(10) -0.1343(9) 0.123(8) Uani 1 1 d . . .
H62A H 0.2530 -0.2921 -0.1990 0.185 Uiso 1 1 calc R . .
H62B H 0.3378 -0.3121 -0.1052 0.185 Uiso 1 1 calc R . .
H62C H 0.3158 -0.2427 -0.1278 0.185 Uiso 1 1 calc R . .
C63 C 0.1395(16) -0.2500(12) -0.1447(10) 0.219(17) Uani 1 1 d . . .
H63A H 0.1292 -0.2193 -0.1074 0.329 Uiso 1 1 calc R . .
H63B H 0.0855 -0.2770 -0.1694 0.329 Uiso 1 1 calc R . .
H63C H 0.1474 -0.2309 -0.1948 0.329 Uiso 1 1 calc R . .
C64 C 0.1911(19) -0.3459(10) -0.0902(11) 0.176(13) Uani 1 1 d . . .
H64A H 0.1396 -0.3464 -0.0724 0.264 Uiso 1 1 calc R . .
H64B H 0.2433 -0.3699 -0.0471 0.264 Uiso 1 1 calc R . .
H64C H 0.1694 -0.3627 -0.1514 0.264 Uiso 1 1 calc R . .
C75 C 0.1080(7) 0.0867(5) 0.0238(7) 0.040(3) Uani 1 1 d . . .
C77 C 0.0786(8) 0.0541(6) -0.0678(7) 0.065(4) Uani 1 1 d . . .
H77A H 0.0430 0.0181 -0.0689 0.097 Uiso 1 1 calc R . .
H77B H 0.1346 0.0429 -0.0750 0.097 Uiso 1 1 calc R . .
H77C H 0.0395 0.0807 -0.1175 0.097 Uiso 1 1 calc R . .
C76 C 0.1288(9) 0.1523(5) 0.0126(9) 0.073(4) Uani 1 1 d . . .
H76A H 0.0755 0.1697 -0.0394 0.109 Uiso 1 1 calc R . .
H76B H 0.1851 0.1548 0.0022 0.109 Uiso 1 1 calc R . .
H76C H 0.1391 0.1745 0.0678 0.109 Uiso 1 1 calc R . .
C78 C 0.0259(9) 0.0825(7) 0.0470(8) 0.072(4) Uani 1 1 d . . .
H78A H 0.0125 0.0405 0.0530 0.108 Uiso 1 1 calc R . .
H78B H -0.0292 0.1012 -0.0014 0.108 Uiso 1 1 calc R . .
H78C H 0.0412 0.1033 0.1045 0.108 Uiso 1 1 calc R . .
C97 C 0.4964(9) -0.2583(5) 0.5091(7) 0.051(3) Uani 1 1 d . . .
H97A H 0.5228 -0.2598 0.5756 0.077 Uiso 1 1 calc R . .
H97B H 0.5468 -0.2627 0.4903 0.077 Uiso 1 1 calc R . .
H97C H 0.4512 -0.2909 0.4832 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.0272(3) 0.0220(3) 0.0237(2) 0.0008(2) 0.0107(2) -0.0003(2)
Nd2 0.0257(3) 0.0197(2) 0.0230(2) -0.0006(2) 0.01015(19) -0.0008(2)
O1 0.037(4) 0.034(4) 0.039(4) 0.012(3) 0.014(3) 0.005(3)
O5 0.040(4) 0.033(4) 0.032(3) -0.001(3) 0.022(3) -0.006(3)
O2 0.022(4) 0.038(4) 0.030(3) -0.016(3) 0.011(3) -0.009(3)
O3 0.023(4) 0.033(4) 0.032(3) 0.011(3) 0.008(3) 0.004(3)
O8 0.030(4) 0.029(4) 0.029(3) -0.015(3) 0.007(3) -0.011(3)
O4 0.048(4) 0.029(4) 0.034(4) -0.006(3) 0.018(3) -0.003(3)
C15 0.022(4) 0.026(5) 0.025(4) -0.003(5) 0.008(4) -0.002(5)
C16 0.037(5) 0.030(5) 0.025(4) -0.008(5) 0.015(4) -0.008(6)
C54 0.026(5) 0.031(6) 0.021(4) -0.001(4) 0.008(4) -0.002(4)
C33 0.055(7) 0.056(9) 0.032(5) 0.006(6) 0.009(5) -0.020(7)
C51 0.036(6) 0.022(5) 0.027(5) 0.006(4) 0.014(4) 0.001(4)
C32 0.035(7) 0.071(9) 0.031(6) 0.018(6) 0.001(5) -0.019(7)
C17 0.026(5) 0.029(5) 0.030(5) -0.002(4) 0.013(4) -0.004(4)
C55 0.036(6) 0.035(6) 0.031(5) 0.002(5) 0.014(5) -0.001(5)
C6 0.032(6) 0.032(6) 0.039(6) 0.000(5) 0.019(5) 0.001(5)
C56 0.035(6) 0.033(6) 0.028(5) -0.002(4) 0.017(4) -0.013(5)
C2 0.028(5) 0.022(5) 0.031(5) -0.002(4) 0.007(4) 0.004(4)
C52 0.027(5) 0.029(6) 0.039(5) -0.010(5) 0.012(4) -0.010(4)
C4 0.024(5) 0.024(5) 0.036(5) 0.002(4) 0.014(4) 0.002(4)
C29 0.027(5) 0.035(6) 0.034(5) 0.011(5) 0.012(5) -0.001(5)
C34 0.042(6) 0.052(8) 0.035(5) 0.007(6) 0.012(5) -0.001(6)
C3 0.018(5) 0.027(5) 0.031(5) -0.001(4) 0.005(4) 0.004(4)
C53 0.018(5) 0.042(6) 0.036(5) -0.011(5) 0.003(4) -0.009(4)
C18 0.025(5) 0.028(5) 0.022(4) -0.007(4) 0.011(4) -0.001(4)
C31 0.036(6) 0.050(8) 0.027(5) 0.018(5) 0.012(4) 0.002(5)
C5 0.047(7) 0.030(6) 0.041(6) -0.007(5) 0.030(5) -0.002(5)
C19 0.034(6) 0.034(6) 0.027(5) 0.002(4) 0.018(4) 0.005(4)
C1 0.026(5) 0.021(5) 0.029(5) 0.009(4) 0.008(4) -0.001(4)
C30 0.039(6) 0.027(6) 0.023(5) 0.011(4) 0.017(4) 0.002(4)
C36 0.047(7) 0.039(7) 0.066(8) 0.008(6) 0.032(6) 0.000(6)
C35 0.043(6) 0.043(7) 0.044(6) 0.010(5) 0.026(5) 0.012(5)
C38 0.065(8) 0.038(7) 0.053(7) 0.017(6) 0.028(6) 0.018(6)
C37 0.043(6) 0.038(6) 0.039(5) -0.003(5) 0.013(5) -0.002(5)
O7 0.039(4) 0.037(4) 0.031(3) 0.000(3) 0.018(3) -0.001(3)
O6 0.032(4) 0.029(4) 0.044(4) 0.005(3) 0.017(3) -0.009(3)
O14 0.032(4) 0.036(4) 0.046(4) 0.007(3) 0.025(3) 0.004(3)
O10 0.032(4) 0.031(4) 0.025(3) -0.003(3) 0.010(3) 0.005(3)
O13 0.055(5) 0.024(4) 0.036(4) 0.002(3) 0.024(3) -0.006(3)
C82 0.029(5) 0.037(6) 0.032(5) -0.008(5) 0.008(4) 0.002(5)
C49 0.029(5) 0.043(6) 0.051(6) 0.000(6) 0.027(4) -0.009(5)
C80 0.031(5) 0.021(5) 0.031(5) -0.003(4) 0.017(4) -0.008(4)
C45 0.057(7) 0.050(7) 0.037(5) -0.008(6) 0.028(5) -0.006(7)
C7 0.045(6) 0.026(5) 0.036(5) 0.000(4) 0.020(5) 0.006(5)
C44 0.060(8) 0.038(7) 0.052(7) -0.011(5) 0.035(6) -0.003(6)
C50 0.067(8) 0.037(6) 0.044(6) -0.008(5) 0.035(6) 0.000(6)
C12 0.047(7) 0.094(10) 0.035(6) 0.016(6) 0.017(6) 0.017(7)
C83 0.039(6) 0.032(5) 0.030(5) 0.007(4) 0.017(5) 0.002(5)
C14 0.072(8) 0.048(7) 0.026(5) 0.011(5) 0.023(5) -0.005(6)
C84 0.031(5) 0.023(5) 0.034(5) -0.007(4) 0.011(4) -0.003(4)
C81 0.025(5) 0.034(6) 0.031(5) -0.008(5) 0.005(4) -0.011(4)
C11 0.043(7) 0.055(8) 0.030(6) 0.000(5) 0.013(5) -0.006(6)
C58 0.060(9) 0.154(15) 0.065(8) -0.059(9) 0.048(7) -0.069(9)
C21 0.028(5) 0.029(6) 0.042(6) -0.010(5) 0.011(4) 0.004(4)
C8 0.059(7) 0.054(7) 0.056(7) -0.005(6) 0.037(6) -0.005(6)
C57 0.049(7) 0.070(8) 0.042(6) -0.037(6) 0.027(5) -0.032(6)
C22 0.040(6) 0.033(6) 0.051(6) 0.005(5) 0.017(5) 0.008(5)
C79 0.019(5) 0.030(5) 0.026(5) -0.013(4) 0.009(4) -0.007(4)
C9 0.073(8) 0.037(7) 0.042(6) -0.002(5) 0.023(6) -0.002(6)
C24 0.040(7) 0.041(7) 0.060(7) -0.007(5) 0.002(5) 0.002(5)
C46 0.065(8) 0.031(6) 0.062(7) -0.001(5) 0.037(6) -0.008(6)
C43 0.077(9) 0.049(8) 0.057(7) -0.023(6) 0.036(7) -0.031(7)
C47 0.051(7) 0.034(6) 0.039(6) 0.001(5) 0.017(5) -0.014(5)
C23 0.033(6) 0.051(7) 0.058(7) -0.004(6) 0.025(5) -0.001(5)
C59 0.088(10) 0.045(7) 0.057(7) -0.007(6) 0.048(7) -0.022(7)
C13 0.038(7) 0.078(9) 0.046(6) -0.006(6) 0.004(5) -0.006(6)
C60 0.038(7) 0.099(11) 0.052(7) -0.021(7) 0.025(6) -0.006(7)
C48 0.036(6) 0.074(9) 0.034(6) 0.007(6) 0.012(5) -0.017(6)
C10 0.072(9) 0.069(9) 0.054(7) 0.030(6) 0.044(7) 0.041(7)
O12 0.033(4) 0.039(5) 0.029(3) 0.003(3) 0.020(3) 0.002(3)
O11 0.044(4) 0.025(4) 0.043(4) 0.003(3) 0.022(3) 0.013(3)
C89 0.030(5) 0.049(6) 0.030(4) 0.004(5) 0.010(4) 0.002(5)
C92 0.038(6) 0.056(7) 0.039(5) 0.006(7) 0.007(4) 0.003(7)
C99 0.042(6) 0.053(7) 0.039(6) -0.005(5) 0.024(5) -0.015(5)
C98 0.050(7) 0.045(7) 0.038(6) 0.004(5) 0.020(5) -0.007(6)
C100 0.051(7) 0.052(8) 0.070(8) -0.001(6) 0.041(6) 0.011(6)
C91 0.039(6) 0.069(8) 0.031(5) -0.013(5) 0.003(5) -0.008(6)
C90 0.041(6) 0.048(7) 0.041(6) 0.022(5) 0.005(5) 0.005(5)
C42 0.089(12) 0.13(2) 0.063(9) -0.006(10) -0.019(8) -0.011(11)
C40 0.064(9) 0.106(13) 0.069(8) 0.017(10) -0.030(7) 0.007(10)
C39 0.035(7) 0.099(11) 0.035(6) 0.017(7) -0.008(5) -0.011(7)
C41 0.027(8) 0.41(4) 0.065(9) 0.063(15) 0.007(7) -0.039(13)
C85 0.030(5) 0.035(6) 0.040(5) 0.009(5) 0.015(4) 0.000(5)
C20 0.022(5) 0.042(6) 0.028(5) -0.010(5) 0.014(4) -0.008(5)
C25 0.033(6) 0.037(6) 0.037(5) -0.018(5) 0.018(5) -0.009(5)
C61 0.032(6) 0.032(6) 0.033(5) -0.013(4) 0.013(5) -0.005(5)
C94 0.033(6) 0.037(6) 0.059(7) 0.008(5) 0.019(5) 0.013(5)
C96 0.055(7) 0.040(6) 0.038(6) 0.000(5) 0.031(5) -0.004(5)
C87 0.035(6) 0.039(6) 0.055(6) 0.014(5) 0.019(5) -0.011(5)
C26 0.044(6) 0.037(6) 0.054(6) -0.011(5) 0.030(5) -0.015(5)
C27 0.054(7) 0.045(7) 0.047(6) -0.024(5) 0.029(5) -0.017(5)
C95 0.026(6) 0.033(6) 0.066(7) -0.009(5) 0.017(5) 0.003(5)
C93 0.049(7) 0.020(5) 0.054(6) -0.004(5) 0.018(5) 0.003(5)
C86 0.047(7) 0.034(6) 0.056(7) 0.011(5) 0.015(6) -0.005(5)
C88 0.048(7) 0.048(7) 0.048(6) 0.006(6) 0.019(6) 0.007(6)
C28 0.066(8) 0.039(7) 0.078(8) -0.021(6) 0.032(7) 0.005(6)
O9 0.035(4) 0.020(3) 0.036(4) 0.003(3) 0.011(3) 0.009(3)
C65 0.022(5) 0.022(6) 0.031(5) 0.007(4) 0.011(4) 0.000(4)
C68 0.028(5) 0.032(6) 0.029(5) 0.002(4) 0.011(4) 0.003(4)
C67 0.021(5) 0.020(5) 0.036(5) -0.002(4) 0.013(4) -0.002(4)
C66 0.023(5) 0.025(5) 0.023(5) -0.002(4) 0.005(4) 0.000(4)
C74 0.041(6) 0.025(5) 0.049(6) -0.003(5) 0.018(5) -0.008(5)
C69 0.047(6) 0.027(6) 0.033(5) -0.002(4) 0.015(5) -0.009(5)
C71 0.025(5) 0.032(6) 0.037(5) -0.008(4) 0.013(4) -0.001(4)
C73 0.048(7) 0.041(7) 0.032(5) -0.006(5) 0.009(5) 0.014(5)
C72 0.024(5) 0.038(6) 0.062(7) -0.024(5) 0.020(5) -0.012(5)
C70 0.043(6) 0.016(5) 0.031(5) 0.000(4) 0.014(5) -0.003(5)
C62 0.043(8) 0.25(2) 0.065(9) -0.085(13) 0.012(7) -0.009(11)
C63 0.23(2) 0.25(3) 0.044(9) -0.071(13) -0.064(12) 0.18(2)
C64 0.33(3) 0.16(2) 0.082(12) -0.063(13) 0.127(18) -0.15(2)
C75 0.031(6) 0.038(6) 0.039(6) 0.013(5) 0.004(5) 0.003(5)
C77 0.052(7) 0.084(10) 0.038(6) 0.013(6) 0.001(5) 0.001(7)
C76 0.048(8) 0.040(8) 0.101(10) 0.019(7) 0.006(7) 0.016(6)
C78 0.059(8) 0.096(11) 0.062(8) 0.024(8) 0.028(7) 0.033(8)
C97 0.066(8) 0.043(7) 0.043(6) 0.012(6) 0.022(6) 0.009(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.210(6) . ?
Nd1 O3 2.241(6) . ?
Nd1 O1 2.243(7) . ?
Nd1 O5 2.576(6) . ?
Nd1 O7 2.592(6) . ?
Nd1 O4 2.644(6) . ?
Nd1 O6 2.645(6) . ?
Nd2 O9 2.237(6) . ?
Nd2 O8 2.238(6) . ?
Nd2 O10 2.243(6) . ?
Nd2 O11 2.567(6) . ?
Nd2 O14 2.578(6) . ?
Nd2 O12 2.625(6) . ?
Nd2 O13 2.652(6) . ?
O1 C1 1.332(10) . ?
O5 C45 1.416(11) . ?
O5 C46 1.441(11) . ?
O2 C15 1.324(11) . ?
O3 C29 1.348(11) . ?
O8 C51 1.363(10) . ?
O4 C44 1.425(12) . ?
O4 C43 1.434(13) . ?
C15 C20 1.396(13) . ?
C15 C16 1.444(11) . ?
C16 C17 1.390(14) . ?
C16 C21 1.534(14) . ?
C54 C55 1.369(13) . ?
C54 C53 1.379(13) . ?
C54 C61 1.553(12) . ?
C33 C34 1.371(13) . ?
C33 C32 1.372(17) . ?
C51 C56 1.385(12) . ?
C51 C52 1.411(13) . ?
C32 C31 1.391(15) . ?
C32 C39 1.563(14) . ?
C17 C18 1.389(13) . ?
C55 C56 1.357(12) . ?
C6 C5 1.388(13) . ?
C6 C1 1.401(13) . ?
C2 C3 1.384(12) . ?
C2 C1 1.434(13) . ?
C2 C7 1.540(13) . ?
C52 C53 1.410(13) . ?
C52 C57 1.515(14) . ?
C4 C3 1.389(12) . ?
C4 C5 1.395(13) . ?
C4 C11 1.553(13) . ?
C29 C34 1.378(14) . ?
C29 C30 1.429(13) . ?
C18 C19 1.391(12) . ?
C18 C25 1.522(12) . ?
C31 C30 1.402(13) . ?
C19 C20 1.394(13) . ?
C30 C35 1.534(14) . ?
C36 C35 1.531(15) . ?
C35 C38 1.541(14) . ?
C35 C37 1.557(13) . ?
O7 C50 1.426(11) . ?
O7 C49 1.430(11) . ?
O6 C47 1.407(11) . ?
O6 C48 1.464(13) . ?
O14 C99 1.432(11) . ?
O14 C100 1.450(12) . ?
O10 C79 1.349(10) . ?
O13 C97 1.416(12) . ?
O13 C98 1.434(12) . ?
C82 C83 1.387(13) . ?
C82 C81 1.400(14) . ?
C82 C89 1.534(12) . ?
C49 C48 1.512(14) . ?
C80 C81 1.399(13) . ?
C80 C79 1.423(12) . ?
C80 C85 1.555(13) . ?
C45 C44 1.490(16) . ?
C7 C9 1.522(14) . ?
C7 C10 1.531(14) . ?
C7 C8 1.554(14) . ?
C12 C11 1.529(15) . ?
C83 C84 1.398(12) . ?
C14 C11 1.534(16) . ?
C84 C79 1.389(12) . ?
C11 C13 1.506(15) . ?
C58 C57 1.504(14) . ?
C21 C22 1.500(14) . ?
C21 C24 1.547(13) . ?
C21 C23 1.556(13) . ?
C57 C59 1.544(16) . ?
C57 C60 1.582(16) . ?
O12 C95 1.408(11) . ?
O12 C96 1.431(11) . ?
O11 C94 1.435(12) . ?
O11 C93 1.457(11) . ?
C89 C92 1.521(13) . ?
C89 C90 1.541(15) . ?
C89 C91 1.548(15) . ?
C99 C98 1.492(14) . ?
C42 C39 1.56(2) . ?
C40 C39 1.513(19) . ?
C39 C41 1.532(18) . ?
C85 C88 1.525(14) . ?
C85 C86 1.534(14) . ?
C85 C87 1.563(13) . ?
C25 C28 1.523(15) . ?
C25 C26 1.545(13) . ?
C25 C27 1.547(13) . ?
C61 C63 1.441(18) . ?
C61 C64 1.48(2) . ?
C61 C62 1.506(17) . ?
C94 C95 1.518(14) . ?
O9 C65 1.338(10) . ?
C65 C66 1.398(13) . ?
C65 C70 1.400(12) . ?
C68 C67 1.379(12) . ?
C68 C69 1.387(13) . ?
C68 C75 1.548(13) . ?
C67 C66 1.438(12) . ?
C66 C71 1.530(12) . ?
C74 C71 1.526(13) . ?
C69 C70 1.394(13) . ?
C71 C73 1.526(12) . ?
C71 C72 1.546(12) . ?
C75 C78 1.510(15) . ?
C75 C76 1.535(15) . ?
C75 C77 1.542(15) . ?

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 Nd1 O3 103.3(3) . . ?
O2 Nd1 O1 94.4(2) . . ?
O3 Nd1 O1 162.1(2) . . ?
O2 Nd1 O5 80.0(2) . . ?
O3 Nd1 O5 81.9(2) . . ?
O1 Nd1 O5 104.3(2) . . ?
O2 Nd1 O7 83.1(2) . . ?
O3 Nd1 O7 84.9(2) . . ?
O1 Nd1 O7 94.5(2) . . ?
O5 Nd1 O7 155.5(2) . . ?
O2 Nd1 O4 140.6(2) . . ?
O3 Nd1 O4 87.1(2) . . ?
O1 Nd1 O4 81.0(2) . . ?
O5 Nd1 O4 63.7(2) . . ?
O7 Nd1 O4 136.1(2) . . ?
O2 Nd1 O6 143.9(2) . . ?
O3 Nd1 O6 82.9(2) . . ?
O1 Nd1 O6 81.0(2) . . ?
O5 Nd1 O6 135.9(2) . . ?
O7 Nd1 O6 61.8(2) . . ?
O4 Nd1 O6 74.4(2) . . ?
O9 Nd2 O8 95.4(2) . . ?
O9 Nd2 O10 102.3(2) . . ?
O8 Nd2 O10 162.1(2) . . ?
O9 Nd2 O11 141.4(2) . . ?
O8 Nd2 O11 82.5(2) . . ?
O10 Nd2 O11 81.7(2) . . ?
O9 Nd2 O14 82.3(2) . . ?
O8 Nd2 O14 95.6(2) . . ?
O10 Nd2 O14 90.0(2) . . ?
O11 Nd2 O14 136.3(2) . . ?
O9 Nd2 O12 80.6(2) . . ?
O8 Nd2 O12 92.0(2) . . ?
O10 Nd2 O12 87.8(2) . . ?
O11 Nd2 O12 61.1(2) . . ?
O14 Nd2 O12 161.8(2) . . ?
O9 Nd2 O13 144.0(2) . . ?
O8 Nd2 O13 80.1(2) . . ?
O10 Nd2 O13 87.4(2) . . ?
O11 Nd2 O13 73.9(2) . . ?
O14 Nd2 O13 62.9(2) . . ?
O12 Nd2 O13 134.9(2) . . ?
C1 O1 Nd1 147.4(6) . . ?
C45 O5 C46 110.4(8) . . ?
C45 O5 Nd1 115.9(6) . . ?
C46 O5 Nd1 117.2(6) . . ?
C15 O2 Nd1 162.5(6) . . ?
C29 O3 Nd1 151.5(6) . . ?
C51 O8 Nd2 155.4(6) . . ?
C44 O4 C43 112.9(8) . . ?
C44 O4 Nd1 113.4(6) . . ?
C43 O4 Nd1 131.9(6) . . ?
O2 C15 C20 119.9(7) . . ?
O2 C15 C16 123.0(9) . . ?
C20 C15 C16 117.1(9) . . ?
C17 C16 C15 117.7(9) . . ?
C17 C16 C21 121.2(8) . . ?
C15 C16 C21 121.1(9) . . ?
C55 C54 C53 116.4(8) . . ?
C55 C54 C61 123.1(8) . . ?
C53 C54 C61 120.4(8) . . ?
C34 C33 C32 120.9(11) . . ?
O8 C51 C56 119.7(8) . . ?
O8 C51 C52 122.1(8) . . ?
C56 C51 C52 118.2(8) . . ?
C33 C32 C31 117.4(10) . . ?
C33 C32 C39 122.3(11) . . ?
C31 C32 C39 120.0(12) . . ?
C18 C17 C16 124.8(9) . . ?
C56 C55 C54 121.2(9) . . ?
C5 C6 C1 123.1(9) . . ?
C55 C56 C51 123.2(9) . . ?
C3 C2 C1 117.7(8) . . ?
C3 C2 C7 121.2(8) . . ?
C1 C2 C7 121.1(8) . . ?
C53 C52 C51 116.1(8) . . ?
C53 C52 C57 120.8(8) . . ?
C51 C52 C57 123.1(8) . . ?
C3 C4 C5 116.0(8) . . ?
C3 C4 C11 122.1(8) . . ?
C5 C4 C11 121.7(9) . . ?
O3 C29 C34 120.4(9) . . ?
O3 C29 C30 121.7(9) . . ?
C34 C29 C30 118.0(9) . . ?
C33 C34 C29 123.0(11) . . ?
C2 C3 C4 125.6(8) . . ?
C54 C53 C52 124.9(8) . . ?
C17 C18 C19 117.0(8) . . ?
C17 C18 C25 119.5(8) . . ?
C19 C18 C25 123.5(8) . . ?
C32 C31 C30 123.6(10) . . ?
C6 C5 C4 120.6(9) . . ?
C18 C19 C20 120.3(9) . . ?
O1 C1 C6 121.3(9) . . ?
O1 C1 C2 121.8(8) . . ?
C6 C1 C2 116.8(8) . . ?
C31 C30 C29 117.2(9) . . ?
C31 C30 C35 121.4(8) . . ?
C29 C30 C35 121.4(8) . . ?
C36 C35 C30 110.2(8) . . ?
C36 C35 C38 106.3(9) . . ?
C30 C35 C38 113.4(9) . . ?
C36 C35 C37 110.1(9) . . ?
C30 C35 C37 110.1(8) . . ?
C38 C35 C37 106.8(8) . . ?
C50 O7 C49 111.1(7) . . ?
C50 O7 Nd1 125.4(6) . . ?
C49 O7 Nd1 123.1(5) . . ?
C47 O6 C48 112.5(7) . . ?
C47 O6 Nd1 122.3(6) . . ?
C48 O6 Nd1 108.0(6) . . ?
C99 O14 C100 111.6(7) . . ?
C99 O14 Nd2 118.4(6) . . ?
C100 O14 Nd2 122.3(6) . . ?
C79 O10 Nd2 153.1(6) . . ?
C97 O13 C98 110.3(7) . . ?
C97 O13 Nd2 130.1(6) . . ?
C98 O13 Nd2 117.7(6) . . ?
C83 C82 C81 116.9(8) . . ?
C83 C82 C89 123.7(10) . . ?
C81 C82 C89 119.4(9) . . ?
O7 C49 C48 107.3(7) . . ?
C81 C80 C79 118.2(8) . . ?
C81 C80 C85 119.4(8) . . ?
C79 C80 C85 122.4(8) . . ?
O5 C45 C44 108.1(8) . . ?
C9 C7 C10 106.9(9) . . ?
C9 C7 C2 111.2(8) . . ?
C10 C7 C2 113.2(8) . . ?
C9 C7 C8 108.6(8) . . ?
C10 C7 C8 107.2(9) . . ?
C2 C7 C8 109.4(8) . . ?
O4 C44 C45 108.4(8) . . ?
C82 C83 C84 120.2(9) . . ?
C79 C84 C83 123.2(9) . . ?
C82 C81 C80 124.1(9) . . ?
C13 C11 C12 109.5(9) . . ?
C13 C11 C14 110.4(10) . . ?
C12 C11 C14 107.6(9) . . ?
C13 C11 C4 108.7(9) . . ?
C12 C11 C4 110.7(9) . . ?
C14 C11 C4 109.7(8) . . ?
C22 C21 C16 109.5(8) . . ?
C22 C21 C24 108.3(8) . . ?
C16 C21 C24 112.2(8) . . ?
C22 C21 C23 111.9(8) . . ?
C16 C21 C23 109.6(8) . . ?
C24 C21 C23 105.3(8) . . ?
C58 C57 C52 114.0(8) . . ?
C58 C57 C59 108.7(11) . . ?
C52 C57 C59 109.8(9) . . ?
C58 C57 C60 105.4(10) . . ?
C52 C57 C60 109.0(9) . . ?
C59 C57 C60 109.9(8) . . ?
O10 C79 C84 119.5(8) . . ?
O10 C79 C80 123.0(9) . . ?
C84 C79 C80 117.4(8) . . ?
O6 C48 C49 110.3(8) . . ?
C95 O12 C96 111.1(7) . . ?
C95 O12 Nd2 121.3(6) . . ?
C96 O12 Nd2 126.9(6) . . ?
C94 O11 C93 112.2(7) . . ?
C94 O11 Nd2 110.7(5) . . ?
C93 O11 Nd2 122.0(6) . . ?
C92 C89 C82 110.2(7) . . ?
C92 C89 C90 106.4(9) . . ?
C82 C89 C90 111.2(9) . . ?
C92 C89 C91 109.5(9) . . ?
C82 C89 C91 109.3(8) . . ?
C90 C89 C91 110.1(8) . . ?
O14 C99 C98 110.2(8) . . ?
O13 C98 C99 109.7(8) . . ?
C40 C39 C41 111.3(15) . . ?
C40 C39 C42 106.9(11) . . ?
C41 C39 C42 109.0(15) . . ?
C40 C39 C32 111.9(11) . . ?
C41 C39 C32 107.3(9) . . ?
C42 C39 C32 110.3(12) . . ?
C88 C85 C86 108.6(9) . . ?
C88 C85 C80 109.7(8) . . ?
C86 C85 C80 112.4(7) . . ?
C88 C85 C87 110.0(8) . . ?
C86 C85 C87 107.4(8) . . ?
C80 C85 C87 108.8(8) . . ?
C19 C20 C15 123.0(9) . . ?
C18 C25 C28 112.0(8) . . ?
C18 C25 C26 111.0(7) . . ?
C28 C25 C26 107.9(9) . . ?
C18 C25 C27 109.0(8) . . ?
C28 C25 C27 107.5(8) . . ?
C26 C25 C27 109.3(8) . . ?
C63 C61 C64 105.8(17) . . ?
C63 C61 C62 109.0(15) . . ?
C64 C61 C62 108.4(13) . . ?
C63 C61 C54 108.9(9) . . ?
C64 C61 C54 111.5(10) . . ?
C62 C61 C54 113.1(9) . . ?
O11 C94 C95 109.2(8) . . ?
O12 C95 C94 108.3(8) . . ?
C65 O9 Nd2 150.7(6) . . ?
O9 C65 C66 122.1(8) . . ?
O9 C65 C70 118.1(8) . . ?
C66 C65 C70 119.8(8) . . ?
C67 C68 C69 117.6(9) . . ?
C67 C68 C75 121.4(9) . . ?
C69 C68 C75 121.0(9) . . ?
C68 C67 C66 123.8(9) . . ?
C65 C66 C67 116.6(8) . . ?
C65 C66 C71 123.7(8) . . ?
C67 C66 C71 119.6(8) . . ?
C68 C69 C70 120.7(9) . . ?
C73 C71 C74 107.8(8) . . ?
C73 C71 C66 110.9(8) . . ?
C74 C71 C66 113.3(8) . . ?
C73 C71 C72 109.0(8) . . ?
C74 C71 C72 107.4(8) . . ?
C66 C71 C72 108.4(7) . . ?
C69 C70 C65 121.5(9) . . ?
C78 C75 C76 110.0(10) . . ?
C78 C75 C77 106.7(9) . . ?
C76 C75 C77 109.0(10) . . ?
C78 C75 C68 109.5(9) . . ?
C76 C75 C68 112.6(9) . . ?
C77 C75 C68 108.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.458
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.153

# Attachment '- JOSH07.CIF'

data_josh07
_database_code_depnum_ccdc_archive 'CCDC 767728'
#TrackingRef '- JOSH07.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H142 Nd2 O8, 2(C7 H8)'
_chemical_formula_sum            'C106 H158 Nd2 O8'
_chemical_formula_weight         1848.80

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.226(2)
_cell_length_b                   14.321(3)
_cell_length_c                   16.832(3)
_cell_angle_alpha                83.24(3)
_cell_angle_beta                 73.97(3)
_cell_angle_gamma                73.61(3)
_cell_volume                     2492.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12112
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KAPPA CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34572
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11295
_reflns_number_gt                9523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLCET
_computing_cell_refinement       'Denzo SMN'
_computing_data_reduction        'Denzo-SMN and Scalepack'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+14.8696P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11295
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.62305(3) 0.03289(2) 0.048279(18) 0.01532(9) Uani 1 1 d . . .
O1 O 0.5763(4) -0.0910(2) -0.0167(2) 0.0188(8) Uani 1 1 d . . .
C1 C 0.6207(5) -0.1700(4) 0.0297(3) 0.0163(10) Uani 1 1 d . . .
O2 O 0.7087(4) 0.1357(3) -0.0400(2) 0.0209(8) Uani 1 1 d . . .
C2 C 0.7252(5) -0.2428(4) -0.0038(3) 0.0151(10) Uani 1 1 d . . .
O3 O 0.5694(4) 0.0801(3) 0.1739(2) 0.0232(8) Uani 1 1 d . . .
C3 C 0.7630(5) -0.3175(4) 0.0521(3) 0.0172(11) Uani 1 1 d . . .
H3 H 0.8334 -0.3707 0.0308 0.021 Uiso 1 1 calc R . .
O4 O 0.8347(4) -0.0360(3) 0.0736(2) 0.0241(9) Uani 1 1 d . . .
C4 C 0.7054(6) -0.3206(4) 0.1376(3) 0.0207(11) Uani 1 1 d . . .
C5 C 0.6023(6) -0.2480(4) 0.1673(4) 0.0240(12) Uani 1 1 d . . .
H5 H 0.5594 -0.2477 0.2245 0.029 Uiso 1 1 calc R . .
C6 C 0.5596(6) -0.1747(4) 0.1144(3) 0.0213(12) Uani 1 1 d . . .
H6 H 0.4852 -0.1244 0.1359 0.026 Uiso 1 1 calc R . .
C7 C 0.7987(5) -0.2420(4) -0.0959(3) 0.0165(10) Uani 1 1 d . . .
C8 C 0.8473(6) -0.1485(4) -0.1218(4) 0.0286(13) Uani 1 1 d . . .
H8A H 0.8995 -0.1429 -0.0854 0.043 Uiso 1 1 calc R . .
H8B H 0.7736 -0.0912 -0.1170 0.043 Uiso 1 1 calc R . .
H8C H 0.8995 -0.1526 -0.1791 0.043 Uiso 1 1 calc R . .
C9 C 0.7095(6) -0.2506(4) -0.1487(4) 0.0261(13) Uani 1 1 d . . .
H9A H 0.7517 -0.2433 -0.2075 0.039 Uiso 1 1 calc R . .
H9B H 0.6289 -0.1994 -0.1346 0.039 Uiso 1 1 calc R . .
H9C H 0.6912 -0.3145 -0.1374 0.039 Uiso 1 1 calc R . .
C10 C 0.9131(5) -0.3255(4) -0.1147(4) 0.0246(12) Uani 1 1 d . . .
H10A H 0.9732 -0.3220 -0.0832 0.037 Uiso 1 1 calc R . .
H10B H 0.9549 -0.3237 -0.1740 0.037 Uiso 1 1 calc R . .
H10C H 0.8871 -0.3864 -0.0992 0.037 Uiso 1 1 calc R . .
C11 C 0.7591(6) -0.4040(4) 0.1929(3) 0.0233(12) Uani 1 1 d . . .
C12 C 0.6928(8) -0.3921(5) 0.2840(4) 0.0422(18) Uani 1 1 d . . .
H12A H 0.7348 -0.4466 0.3163 0.063 Uiso 1 1 calc R . .
H12B H 0.6024 -0.3913 0.2935 0.063 Uiso 1 1 calc R . .
H12C H 0.6984 -0.3308 0.3011 0.063 Uiso 1 1 calc R . .
C13 C 0.9009(6) -0.4082(5) 0.1805(4) 0.0350(15) Uani 1 1 d . . .
H13A H 0.9448 -0.4129 0.1215 0.053 Uiso 1 1 calc R . .
H13B H 0.9409 -0.4654 0.2112 0.053 Uiso 1 1 calc R . .
H13C H 0.9077 -0.3491 0.2009 0.053 Uiso 1 1 calc R . .
C14 C 0.7430(7) -0.4990(4) 0.1681(4) 0.0381(17) Uani 1 1 d . . .
H14A H 0.7857 -0.5090 0.1094 0.057 Uiso 1 1 calc R . .
H14B H 0.6514 -0.4945 0.1777 0.057 Uiso 1 1 calc R . .
H14C H 0.7816 -0.5540 0.2014 0.057 Uiso 1 1 calc R . .
C15 C 0.7476(5) 0.1816(4) -0.1146(3) 0.0177(11) Uani 1 1 d . . .
C16 C 0.7508(5) 0.2800(4) -0.1250(3) 0.0182(11) Uani 1 1 d . . .
C17 C 0.7951(5) 0.3170(4) -0.2059(3) 0.0192(11) Uani 1 1 d . . .
H17 H 0.7987 0.3830 -0.2125 0.023 Uiso 1 1 calc R . .
C18 C 0.8336(5) 0.2642(4) -0.2762(3) 0.0198(11) Uani 1 1 d . . .
C19 C 0.8275(5) 0.1674(4) -0.2638(3) 0.0223(12) Uani 1 1 d . . .
H19 H 0.8523 0.1279 -0.3102 0.027 Uiso 1 1 calc R . .
C20 C 0.7859(5) 0.1274(4) -0.1849(3) 0.0223(12) Uani 1 1 d . . .
H20 H 0.7836 0.0611 -0.1790 0.027 Uiso 1 1 calc R . .
C21 C 0.7100(5) 0.3431(4) -0.0518(3) 0.0206(11) Uani 1 1 d . . .
C22 C 0.5694(6) 0.3444(4) -0.0056(4) 0.0286(13) Uani 1 1 d . . .
H22A H 0.5131 0.3737 -0.0423 0.043 Uiso 1 1 calc R . .
H22B H 0.5428 0.3829 0.0438 0.043 Uiso 1 1 calc R . .
H22C H 0.5634 0.2776 0.0108 0.043 Uiso 1 1 calc R . .
C23 C 0.7196(6) 0.4491(4) -0.0775(4) 0.0291(13) Uani 1 1 d . . .
H23A H 0.8095 0.4486 -0.1032 0.044 Uiso 1 1 calc R . .
H23B H 0.6876 0.4884 -0.0283 0.044 Uiso 1 1 calc R . .
H23C H 0.6679 0.4771 -0.1170 0.044 Uiso 1 1 calc R . .
C24 C 0.7941(6) 0.3062(4) 0.0084(4) 0.0232(12) Uani 1 1 d . . .
H24A H 0.7929 0.2389 0.0268 0.035 Uiso 1 1 calc R . .
H24B H 0.7612 0.3474 0.0564 0.035 Uiso 1 1 calc R . .
H24C H 0.8824 0.3086 -0.0192 0.035 Uiso 1 1 calc R . .
C25 C 0.8819(6) 0.3065(5) -0.3642(3) 0.0281(13) Uani 1 1 d . . .
C26 C 1.0133(6) 0.2488(5) -0.4043(4) 0.0378(16) Uani 1 1 d . . .
H26A H 1.0129 0.1807 -0.4062 0.057 Uiso 1 1 calc R . .
H26B H 1.0729 0.2522 -0.3725 0.057 Uiso 1 1 calc R . .
H26C H 1.0407 0.2753 -0.4607 0.057 Uiso 1 1 calc R . .
C27 C 0.7878(7) 0.3034(6) -0.4142(4) 0.0405(17) Uani 1 1 d . . .
H27A H 0.8184 0.3267 -0.4713 0.061 Uiso 1 1 calc R . .
H27B H 0.7028 0.3452 -0.3893 0.061 Uiso 1 1 calc R . .
H27C H 0.7822 0.2363 -0.4138 0.061 Uiso 1 1 calc R . .
C28 C 0.8927(8) 0.4115(5) -0.3648(4) 0.0461(19) Uani 1 1 d . . .
H28A H 0.9557 0.4124 -0.3347 0.069 Uiso 1 1 calc R . .
H28B H 0.8089 0.4535 -0.3381 0.069 Uiso 1 1 calc R . .
H28C H 0.9205 0.4354 -0.4221 0.069 Uiso 1 1 calc R . .
C29 C 0.5387(5) 0.1387(4) 0.2371(3) 0.0206(11) Uani 1 1 d . . .
C30 C 0.4753(5) 0.1117(4) 0.3192(3) 0.0185(11) Uani 1 1 d . . .
C31 C 0.4484(5) 0.1797(4) 0.3780(3) 0.0187(11) Uani 1 1 d . . .
H31 H 0.4075 0.1637 0.4333 0.022 Uiso 1 1 calc R . .
C32 C 0.4772(5) 0.2709(4) 0.3620(3) 0.0209(11) Uani 1 1 d . . .
C33 C 0.5381(6) 0.2946(4) 0.2820(4) 0.0232(12) Uani 1 1 d . . .
H33 H 0.5581 0.3558 0.2691 0.028 Uiso 1 1 calc R . .
C34 C 0.5701(6) 0.2283(4) 0.2205(3) 0.0253(13) Uani 1 1 d . . .
H34 H 0.6142 0.2441 0.1659 0.030 Uiso 1 1 calc R . .
C35 C 0.4396(5) 0.0134(4) 0.3418(3) 0.0210(11) Uani 1 1 d . . .
C36 C 0.3534(6) -0.0005(5) 0.2888(4) 0.0268(13) Uani 1 1 d . . .
H36A H 0.3932 0.0109 0.2301 0.040 Uiso 1 1 calc R . .
H36B H 0.2688 0.0459 0.3047 0.040 Uiso 1 1 calc R . .
H36C H 0.3438 -0.0671 0.2980 0.040 Uiso 1 1 calc R . .
C37 C 0.5606(6) -0.0663(4) 0.3267(4) 0.0293(14) Uani 1 1 d . . .
H37A H 0.5406 -0.1289 0.3454 0.044 Uiso 1 1 calc R . .
H37B H 0.6175 -0.0552 0.3575 0.044 Uiso 1 1 calc R . .
H37C H 0.6032 -0.0673 0.2675 0.044 Uiso 1 1 calc R . .
C38 C 0.3656(6) 0.0028(4) 0.4321(3) 0.0250(12) Uani 1 1 d . . .
H38A H 0.3420 -0.0592 0.4412 0.037 Uiso 1 1 calc R . .
H38B H 0.2877 0.0567 0.4444 0.037 Uiso 1 1 calc R . .
H38C H 0.4197 0.0042 0.4685 0.037 Uiso 1 1 calc R . .
C39 C 0.4399(6) 0.3404(4) 0.4326(4) 0.0259(13) Uani 1 1 d . . .
C40 C 0.2970(7) 0.3557(5) 0.4715(5) 0.0395(16) Uani 1 1 d . . .
H40A H 0.2498 0.3819 0.4292 0.059 Uiso 1 1 calc R . .
H40B H 0.2694 0.4018 0.5157 0.059 Uiso 1 1 calc R . .
H40C H 0.2797 0.2934 0.4945 0.059 Uiso 1 1 calc R . .
C41 C 0.4747(7) 0.4380(5) 0.4013(4) 0.0380(16) Uani 1 1 d . . .
H41A H 0.5683 0.4263 0.3831 0.057 Uiso 1 1 calc R . .
H41B H 0.4405 0.4836 0.4463 0.057 Uiso 1 1 calc R . .
H41C H 0.4374 0.4658 0.3548 0.057 Uiso 1 1 calc R . .
C42 C 0.5093(7) 0.2964(5) 0.4994(4) 0.0336(15) Uani 1 1 d . . .
H42A H 0.4899 0.2341 0.5204 0.050 Uiso 1 1 calc R . .
H42B H 0.4807 0.3411 0.5448 0.050 Uiso 1 1 calc R . .
H42C H 0.6021 0.2856 0.4761 0.050 Uiso 1 1 calc R . .
C43 C 1.0000(8) -0.3571(5) -0.3518(5) 0.0466(19) Uani 1 1 d . . .
H43A H 0.9068 -0.3462 -0.3304 0.070 Uiso 1 1 calc R . .
H43B H 1.0433 -0.4014 -0.3134 0.070 Uiso 1 1 calc R . .
H43C H 1.0274 -0.3861 -0.4060 0.070 Uiso 1 1 calc R . .
C44 C 1.0346(7) -0.2605(5) -0.3607(4) 0.0352(15) Uani 1 1 d . . .
C45 C 0.9578(7) -0.1787(5) -0.3867(4) 0.0362(15) Uani 1 1 d . . .
H45 H 0.8790 -0.1809 -0.3960 0.043 Uiso 1 1 calc R . .
C46 C 0.9926(7) -0.0913(5) -0.3999(4) 0.0392(16) Uani 1 1 d . . .
H46 H 0.9385 -0.0358 -0.4206 0.047 Uiso 1 1 calc R . .
C47 C 1.1026(7) -0.0822(5) -0.3840(4) 0.0413(17) Uani 1 1 d . . .
H47 H 1.1236 -0.0214 -0.3931 0.050 Uiso 1 1 calc R . .
C48 C 1.1795(7) -0.1610(6) -0.3553(5) 0.0455(18) Uani 1 1 d . . .
H48 H 1.2557 -0.1573 -0.3432 0.055 Uiso 1 1 calc R . .
C49 C 1.1437(7) -0.2495(5) -0.3438(4) 0.0387(16) Uani 1 1 d . . .
H49 H 1.1979 -0.3050 -0.3232 0.046 Uiso 1 1 calc R . .
C50 C 0.8893(7) -0.1317(4) 0.1025(4) 0.0332(15) Uani 1 1 d . . .
H50A H 0.9765 -0.1582 0.0669 0.040 Uiso 1 1 calc R . .
H50B H 0.8355 -0.1755 0.1015 0.040 Uiso 1 1 calc R . .
C51 C 0.8953(6) -0.1243(5) 0.1889(4) 0.0328(14) Uani 1 1 d . . .
H51A H 0.9777 -0.1656 0.1983 0.039 Uiso 1 1 calc R . .
H51B H 0.8240 -0.1451 0.2293 0.039 Uiso 1 1 calc R . .
C52 C 0.8840(7) -0.0182(5) 0.1974(5) 0.0403(17) Uani 1 1 d . . .
H52A H 0.8029 0.0120 0.2376 0.048 Uiso 1 1 calc R . .
H52B H 0.9571 -0.0106 0.2160 0.048 Uiso 1 1 calc R . .
C53 C 0.8858(6) 0.0274(5) 0.1118(4) 0.0323(15) Uani 1 1 d . . .
H53A H 0.8306 0.0950 0.1144 0.039 Uiso 1 1 calc R . .
H53B H 0.9742 0.0279 0.0801 0.039 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.01788(15) 0.01410(14) 0.01378(14) -0.00004(10) -0.00347(10) -0.00465(10)
O1 0.024(2) 0.0089(17) 0.022(2) 0.0012(15) -0.0102(17) 0.0011(15)
C1 0.020(3) 0.012(2) 0.020(3) -0.001(2) -0.008(2) -0.005(2)
O2 0.024(2) 0.0172(19) 0.0185(19) 0.0050(15) -0.0017(16) -0.0065(16)
C2 0.018(3) 0.018(3) 0.013(2) 0.002(2) -0.007(2) -0.008(2)
O3 0.025(2) 0.028(2) 0.0136(19) -0.0068(16) -0.0027(16) -0.0015(17)
C3 0.017(3) 0.011(2) 0.022(3) -0.002(2) -0.005(2) -0.002(2)
O4 0.022(2) 0.023(2) 0.029(2) 0.0002(17) -0.0121(18) -0.0020(17)
C4 0.027(3) 0.018(3) 0.017(3) 0.003(2) -0.005(2) -0.007(2)
C5 0.029(3) 0.025(3) 0.017(3) -0.004(2) -0.004(2) -0.006(2)
C6 0.025(3) 0.013(3) 0.026(3) -0.004(2) -0.009(2) 0.000(2)
C7 0.013(2) 0.017(3) 0.016(3) -0.003(2) -0.001(2) 0.000(2)
C8 0.032(3) 0.030(3) 0.023(3) 0.001(3) 0.000(3) -0.015(3)
C9 0.025(3) 0.031(3) 0.022(3) -0.004(2) -0.008(2) -0.002(3)
C10 0.022(3) 0.027(3) 0.020(3) -0.001(2) -0.004(2) 0.000(2)
C11 0.032(3) 0.017(3) 0.017(3) 0.005(2) -0.006(2) -0.005(2)
C12 0.065(5) 0.028(3) 0.026(3) 0.008(3) -0.011(3) -0.005(3)
C13 0.035(4) 0.033(4) 0.037(4) 0.009(3) -0.017(3) -0.005(3)
C14 0.059(5) 0.015(3) 0.044(4) 0.008(3) -0.022(4) -0.010(3)
C15 0.019(3) 0.022(3) 0.012(2) 0.002(2) -0.002(2) -0.008(2)
C16 0.019(3) 0.017(3) 0.017(3) -0.002(2) -0.002(2) -0.003(2)
C17 0.017(3) 0.017(3) 0.025(3) 0.002(2) -0.006(2) -0.006(2)
C18 0.015(3) 0.028(3) 0.016(3) -0.001(2) -0.004(2) -0.004(2)
C19 0.026(3) 0.027(3) 0.019(3) -0.003(2) -0.006(2) -0.012(2)
C20 0.023(3) 0.021(3) 0.022(3) -0.002(2) -0.002(2) -0.008(2)
C21 0.020(3) 0.018(3) 0.023(3) -0.004(2) -0.004(2) -0.002(2)
C22 0.021(3) 0.028(3) 0.030(3) -0.008(3) 0.002(3) -0.001(2)
C23 0.034(3) 0.016(3) 0.034(3) -0.006(2) -0.006(3) -0.003(2)
C24 0.025(3) 0.020(3) 0.023(3) -0.002(2) -0.004(2) -0.004(2)
C25 0.032(3) 0.040(4) 0.013(3) 0.005(3) -0.004(2) -0.014(3)
C26 0.027(3) 0.051(4) 0.027(3) 0.003(3) 0.001(3) -0.005(3)
C27 0.047(4) 0.058(5) 0.021(3) 0.007(3) -0.014(3) -0.017(4)
C28 0.069(5) 0.041(4) 0.034(4) 0.017(3) -0.015(4) -0.028(4)
C29 0.023(3) 0.027(3) 0.014(3) -0.002(2) -0.006(2) -0.009(2)
C30 0.012(2) 0.026(3) 0.018(3) 0.001(2) -0.004(2) -0.005(2)
C31 0.018(3) 0.026(3) 0.012(2) 0.002(2) -0.003(2) -0.009(2)
C32 0.021(3) 0.020(3) 0.023(3) -0.002(2) -0.009(2) -0.004(2)
C33 0.030(3) 0.017(3) 0.025(3) 0.002(2) -0.007(3) -0.010(2)
C34 0.031(3) 0.027(3) 0.016(3) 0.003(2) -0.004(2) -0.008(3)
C35 0.022(3) 0.022(3) 0.021(3) 0.000(2) -0.008(2) -0.007(2)
C36 0.020(3) 0.036(3) 0.029(3) -0.010(3) -0.004(2) -0.012(3)
C37 0.031(3) 0.020(3) 0.035(4) 0.000(3) -0.011(3) -0.002(3)
C38 0.033(3) 0.025(3) 0.018(3) 0.001(2) -0.005(2) -0.013(3)
C39 0.027(3) 0.022(3) 0.029(3) -0.006(2) -0.007(3) -0.005(2)
C40 0.034(4) 0.040(4) 0.045(4) -0.018(3) -0.005(3) -0.008(3)
C41 0.049(4) 0.025(3) 0.041(4) -0.008(3) -0.010(3) -0.012(3)
C42 0.041(4) 0.042(4) 0.022(3) -0.005(3) -0.009(3) -0.016(3)
C43 0.071(6) 0.034(4) 0.032(4) 0.000(3) -0.012(4) -0.010(4)
C44 0.037(4) 0.039(4) 0.020(3) -0.002(3) 0.001(3) -0.003(3)
C45 0.032(4) 0.043(4) 0.027(3) -0.004(3) -0.007(3) 0.001(3)
C46 0.035(4) 0.036(4) 0.035(4) 0.002(3) -0.006(3) 0.004(3)
C47 0.041(4) 0.037(4) 0.040(4) -0.001(3) -0.001(3) -0.010(3)
C48 0.035(4) 0.052(5) 0.044(4) -0.007(4) -0.006(3) -0.004(3)
C49 0.033(4) 0.044(4) 0.027(3) 0.001(3) -0.005(3) 0.006(3)
C50 0.040(4) 0.020(3) 0.043(4) -0.002(3) -0.024(3) 0.002(3)
C51 0.029(3) 0.032(3) 0.037(4) -0.003(3) -0.014(3) 0.000(3)
C52 0.037(4) 0.041(4) 0.042(4) -0.012(3) -0.016(3) 0.000(3)
C53 0.035(4) 0.030(3) 0.043(4) -0.002(3) -0.020(3) -0.017(3)

_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
Nd1 O3 2.167(4) . ?
Nd1 O2 2.189(4) . ?
Nd1 O1 2.342(4) 2_655 ?
Nd1 O1 2.432(4) . ?
Nd1 O4 2.437(4) . ?
Nd1 C1 2.967(5) . ?
Nd1 Nd1 3.9332(10) 2_655 ?
O1 C1 1.352(6) . ?
O1 Nd1 2.342(4) 2_655 ?
C1 C2 1.365(7) . ?
C1 C6 1.404(8) . ?
O2 C15 1.366(6) . ?
C2 C3 1.392(7) . ?
C2 C7 1.542(7) . ?
O3 C29 1.341(7) . ?
C3 C4 1.406(7) . ?
O4 C50 1.423(7) . ?
O4 C53 1.483(7) . ?
C4 C5 1.339(8) . ?
C4 C11 1.515(7) . ?
C5 C6 1.362(8) . ?
C7 C10 1.476(7) . ?
C7 C9 1.548(7) . ?
C7 C8 1.557(7) . ?
C11 C12 1.515(9) . ?
C11 C13 1.532(9) . ?
C11 C14 1.541(8) . ?
C15 C20 1.392(8) . ?
C15 C16 1.409(7) . ?
C16 C17 1.409(7) . ?
C16 C21 1.504(8) . ?
C17 C18 1.379(8) . ?
C18 C19 1.396(8) . ?
C18 C25 1.545(7) . ?
C19 C20 1.391(8) . ?
C21 C24 1.522(7) . ?
C21 C22 1.551(8) . ?
C21 C23 1.555(8) . ?
C25 C26 1.487(9) . ?
C25 C27 1.533(9) . ?
C25 C28 1.541(9) . ?
C29 C34 1.401(8) . ?
C29 C30 1.433(7) . ?
C30 C31 1.383(8) . ?
C30 C35 1.547(7) . ?
C31 C32 1.411(8) . ?
C32 C33 1.383(8) . ?
C32 C39 1.531(8) . ?
C33 C34 1.392(8) . ?
C35 C37 1.488(8) . ?
C35 C38 1.531(8) . ?
C35 C36 1.549(7) . ?
C39 C40 1.517(9) . ?
C39 C42 1.519(8) . ?
C39 C41 1.552(8) . ?
C43 C44 1.520(10) . ?
C44 C45 1.352(9) . ?
C44 C49 1.384(10) . ?
C45 C46 1.389(10) . ?
C46 C47 1.377(10) . ?
C47 C48 1.343(10) . ?
C48 C49 1.411(11) . ?
C50 C51 1.493(9) . ?
C51 C52 1.509(9) . ?
C52 C53 1.509(9) . ?

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
O3 Nd1 O2 111.45(15) . . ?
O3 Nd1 O1 99.48(14) . 2_655 ?
O2 Nd1 O1 93.37(13) . 2_655 ?
O3 Nd1 O1 133.78(14) . . ?
O2 Nd1 O1 113.77(13) . . ?
O1 Nd1 O1 69.08(14) 2_655 . ?
O3 Nd1 O4 84.26(14) . . ?
O2 Nd1 O4 86.74(14) . . ?
O1 Nd1 O4 175.91(14) 2_655 . ?
O1 Nd1 O4 107.14(13) . . ?
O3 Nd1 C1 116.13(15) . . ?
O2 Nd1 C1 130.94(15) . . ?
O1 Nd1 C1 90.13(13) 2_655 . ?
O1 Nd1 C1 26.73(12) . . ?
O4 Nd1 C1 86.72(14) . . ?
O3 Nd1 Nd1 121.73(11) . 2_655 ?
O2 Nd1 Nd1 106.51(10) . 2_655 ?
O1 Nd1 Nd1 35.29(9) 2_655 2_655 ?
O1 Nd1 Nd1 33.79(8) . 2_655 ?
O4 Nd1 Nd1 140.92(10) . 2_655 ?
C1 Nd1 Nd1 56.56(10) . 2_655 ?
C1 O1 Nd1 130.3(3) . 2_655 ?
C1 O1 Nd1 99.3(3) . . ?
Nd1 O1 Nd1 110.92(14) 2_655 . ?
O1 C1 C2 121.2(5) . . ?
O1 C1 C6 118.6(5) . . ?
C2 C1 C6 120.1(5) . . ?
O1 C1 Nd1 54.0(2) . . ?
C2 C1 Nd1 125.5(4) . . ?
C6 C1 Nd1 88.6(3) . . ?
C15 O2 Nd1 157.8(3) . . ?
C1 C2 C3 114.8(5) . . ?
C1 C2 C7 123.2(4) . . ?
C3 C2 C7 122.1(5) . . ?
C29 O3 Nd1 160.0(4) . . ?
C2 C3 C4 125.3(5) . . ?
C50 O4 C53 104.0(4) . . ?
C50 O4 Nd1 129.2(4) . . ?
C53 O4 Nd1 117.1(3) . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C11 122.1(5) . . ?
C3 C4 C11 120.4(5) . . ?
C4 C5 C6 119.2(5) . . ?
C5 C6 C1 123.0(5) . . ?
C10 C7 C2 112.1(4) . . ?
C10 C7 C9 106.9(5) . . ?
C2 C7 C9 108.7(4) . . ?
C10 C7 C8 106.5(5) . . ?
C2 C7 C8 111.4(4) . . ?
C9 C7 C8 111.1(4) . . ?
C12 C11 C4 113.7(5) . . ?
C12 C11 C13 108.1(5) . . ?
C4 C11 C13 107.3(5) . . ?
C12 C11 C14 107.5(5) . . ?
C4 C11 C14 108.8(5) . . ?
C13 C11 C14 111.4(5) . . ?
O2 C15 C20 117.6(5) . . ?
O2 C15 C16 124.5(5) . . ?
C20 C15 C16 118.0(5) . . ?
C15 C16 C17 118.0(5) . . ?
C15 C16 C21 120.8(5) . . ?
C17 C16 C21 121.1(5) . . ?
C18 C17 C16 124.7(5) . . ?
C17 C18 C19 115.8(5) . . ?
C17 C18 C25 123.6(5) . . ?
C19 C18 C25 120.6(5) . . ?
C20 C19 C18 121.5(5) . . ?
C19 C20 C15 122.0(5) . . ?
C16 C21 C24 112.4(5) . . ?
C16 C21 C22 108.6(5) . . ?
C24 C21 C22 108.7(5) . . ?
C16 C21 C23 112.3(5) . . ?
C24 C21 C23 105.3(5) . . ?
C22 C21 C23 109.5(5) . . ?
C26 C25 C27 110.1(6) . . ?
C26 C25 C28 105.3(6) . . ?
C27 C25 C28 110.0(5) . . ?
C26 C25 C18 110.8(5) . . ?
C27 C25 C18 107.5(5) . . ?
C28 C25 C18 113.0(5) . . ?
O3 C29 C34 117.9(5) . . ?
O3 C29 C30 121.6(5) . . ?
C34 C29 C30 120.5(5) . . ?
C31 C30 C29 115.4(5) . . ?
C31 C30 C35 121.7(5) . . ?
C29 C30 C35 123.0(5) . . ?
C30 C31 C32 124.9(5) . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 C39 122.1(5) . . ?
C31 C32 C39 119.6(5) . . ?
C32 C33 C34 119.5(5) . . ?
C33 C34 C29 121.6(5) . . ?
C37 C35 C38 108.0(5) . . ?
C37 C35 C30 108.2(5) . . ?
C38 C35 C30 113.8(5) . . ?
C37 C35 C36 109.4(5) . . ?
C38 C35 C36 106.0(5) . . ?
C30 C35 C36 111.4(4) . . ?
C40 C39 C42 107.6(5) . . ?
C40 C39 C32 107.4(5) . . ?
C42 C39 C32 111.3(5) . . ?
C40 C39 C41 111.8(5) . . ?
C42 C39 C41 107.2(5) . . ?
C32 C39 C41 111.5(5) . . ?
C45 C44 C49 115.7(7) . . ?
C45 C44 C43 120.4(7) . . ?
C49 C44 C43 123.9(6) . . ?
C44 C45 C46 120.9(7) . . ?
C47 C46 C45 122.4(6) . . ?
C48 C47 C46 118.6(7) . . ?
C47 C48 C49 118.1(7) . . ?
C44 C49 C48 124.2(6) . . ?
O4 C50 C51 107.0(5) . . ?
C50 C51 C52 105.4(5) . . ?
C53 C52 C51 104.6(5) . . ?
O4 C53 C52 104.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.644
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.144

# Attachment '- JOSH08.CIF'

data_josh08
_database_code_depnum_ccdc_archive 'CCDC 767729'
#TrackingRef '- JOSH08.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H142 Er2 O8'
_chemical_formula_sum            'C92 H142 Er2 O8'
_chemical_formula_weight         1710.58

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.6509(2)
_cell_length_b                   14.0152(2)
_cell_length_c                   14.7135(2)
_cell_angle_alpha                72.387(1)
_cell_angle_beta                 82.619(1)
_cell_angle_gamma                81.695(1)
_cell_volume                     2256.75(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10641
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29373
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10298
_reflns_number_gt                9397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 v2.0'
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Relatively large ratio of ADP max/min for carbon atoms, due to the
contrast between rigid aromatic carbons and the carbons of the freely
rotating tert-butyl groups. Restraints not applied as this would not
reflect the true nature of the atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.4208P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10298
_refine_ls_number_parameters     506
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.003027(11) 0.883658(10) 0.471279(9) 0.02321(5) Uani 1 1 d . . .
O1 O 0.08046(17) 0.95484(16) 0.56134(14) 0.0250(4) Uani 1 1 d . . .
O2 O 0.14390(19) 0.84677(18) 0.38635(15) 0.0321(5) Uani 1 1 d . . .
O3 O -0.0734(2) 0.77491(19) 0.58497(15) 0.0354(5) Uani 1 1 d . . .
O4 O -0.1173(2) 0.83578(18) 0.37627(16) 0.0350(5) Uani 1 1 d . . .
C1 C 0.0999(2) 0.9155(2) 0.6572(2) 0.0232(6) Uani 1 1 d . . .
C2 C 0.2114(2) 0.8860(2) 0.6892(2) 0.0247(6) Uani 1 1 d . . .
C3 C 0.2159(3) 0.8484(3) 0.7884(2) 0.0319(7) Uani 1 1 d . . .
H3 H 0.2904 0.8278 0.8120 0.038 Uiso 1 1 calc R . .
C4 C 0.1185(3) 0.8391(3) 0.8548(2) 0.0356(7) Uani 1 1 d . A .
C5 C 0.0106(3) 0.8690(3) 0.8200(2) 0.0346(7) Uani 1 1 d . . .
H5 H -0.0579 0.8633 0.8631 0.041 Uiso 1 1 calc R . .
C6 C 0.0017(3) 0.9071(2) 0.7225(2) 0.0296(6) Uani 1 1 d . . .
H6 H -0.0732 0.9281 0.6997 0.036 Uiso 1 1 calc R . .
C7 C 0.3230(2) 0.8886(3) 0.6221(2) 0.0281(6) Uani 1 1 d . . .
C8 C 0.4327(3) 0.8603(3) 0.6765(3) 0.0399(8) Uani 1 1 d . . .
H8A H 0.4330 0.7912 0.7187 0.060 Uiso 1 1 calc R . .
H8B H 0.4330 0.9065 0.7149 0.060 Uiso 1 1 calc R . .
H8C H 0.5020 0.8652 0.6306 0.060 Uiso 1 1 calc R . .
C9 C 0.3256(3) 0.8123(3) 0.5663(2) 0.0350(7) Uani 1 1 d . . .
H9A H 0.2574 0.8287 0.5295 0.053 Uiso 1 1 calc R . .
H9B H 0.3244 0.7445 0.6111 0.053 Uiso 1 1 calc R . .
H9C H 0.3967 0.8149 0.5225 0.053 Uiso 1 1 calc R . .
C10 C 0.3319(3) 0.9940(3) 0.5528(2) 0.0380(8) Uani 1 1 d . . .
H10A H 0.3325 1.0421 0.5891 0.057 Uiso 1 1 calc R . .
H10B H 0.2650 1.0139 0.5143 0.057 Uiso 1 1 calc R . .
H10C H 0.4041 0.9937 0.5104 0.057 Uiso 1 1 calc R . .
C11 C 0.1321(5) 0.7912(4) 0.9617(3) 0.0657(14) Uani 1 1 d . . .
C12 C 0.0443(10) 0.8624(10) 1.0156(7) 0.064(3) Uani 0.497(8) 1 d PU A 1
H12A H -0.0320 0.8755 0.9902 0.096 Uiso 0.497(8) 1 calc PR A 1
H12B H 0.0763 0.9263 1.0045 0.096 Uiso 0.497(8) 1 calc PR A 1
H12C H 0.0359 0.8282 1.0844 0.096 Uiso 0.497(8) 1 calc PR A 1
C12' C 0.0396(8) 0.8056(8) 1.0272(6) 0.049(2) Uani 0.503(8) 1 d PU A 2
H12D H 0.0608 0.7703 1.0922 0.074 Uiso 0.503(8) 1 calc PR A 2
H12E H -0.0285 0.7790 1.0153 0.074 Uiso 0.503(8) 1 calc PR A 2
H12F H 0.0211 0.8778 1.0203 0.074 Uiso 0.503(8) 1 calc PR A 2
C13 C 0.0675(11) 0.6879(9) 0.9818(8) 0.088(4) Uani 0.497(8) 1 d PU A 1
H13A H -0.0111 0.7064 0.9603 0.131 Uiso 0.497(8) 1 calc PR A 1
H13B H 0.0624 0.6525 1.0504 0.131 Uiso 0.497(8) 1 calc PR A 1
H13C H 0.1128 0.6439 0.9465 0.131 Uiso 0.497(8) 1 calc PR A 1
C13' C 0.1888(9) 0.6780(7) 0.9812(6) 0.062(3) Uani 0.503(8) 1 d PU A 2
H13D H 0.2528 0.6735 0.9320 0.093 Uiso 0.503(8) 1 calc PR A 2
H13E H 0.1299 0.6355 0.9793 0.093 Uiso 0.503(8) 1 calc PR A 2
H13F H 0.2188 0.6550 1.0444 0.093 Uiso 0.503(8) 1 calc PR A 2
C14 C 0.2384(8) 0.7673(9) 0.9900(6) 0.055(2) Uani 0.497(8) 1 d PU A 1
H14A H 0.2338 0.7373 1.0596 0.082 Uiso 0.497(8) 1 calc PR A 1
H14B H 0.2783 0.8282 0.9726 0.082 Uiso 0.497(8) 1 calc PR A 1
H14C H 0.2819 0.7188 0.9588 0.082 Uiso 0.497(8) 1 calc PR A 1
C14' C 0.2496(8) 0.8319(9) 0.9886(6) 0.055(2) Uani 0.503(8) 1 d PU A 2
H14D H 0.3167 0.8211 0.9440 0.082 Uiso 0.503(8) 1 calc PR A 2
H14E H 0.2668 0.7943 1.0542 0.082 Uiso 0.503(8) 1 calc PR A 2
H14F H 0.2333 0.9039 0.9832 0.082 Uiso 0.503(8) 1 calc PR A 2
C15 C 0.2124(3) 0.7666(3) 0.3688(2) 0.0302(7) Uani 1 1 d . . .
C16 C 0.3091(3) 0.7768(3) 0.2989(2) 0.0306(7) Uani 1 1 d . . .
C17 C 0.3729(3) 0.6875(3) 0.2895(3) 0.0384(8) Uani 1 1 d . . .
H17 H 0.4382 0.6929 0.2431 0.046 Uiso 1 1 calc R . .
C18 C 0.3482(3) 0.5917(3) 0.3427(3) 0.0462(9) Uani 1 1 d . . .
C19 C 0.2532(3) 0.5847(3) 0.4102(3) 0.0473(10) Uani 1 1 d . . .
H19 H 0.2332 0.5204 0.4484 0.057 Uiso 1 1 calc R . .
C20 C 0.1869(3) 0.6713(3) 0.4224(3) 0.0396(8) Uani 1 1 d . . .
H20 H 0.1219 0.6648 0.4691 0.047 Uiso 1 1 calc R . .
C21 C 0.3453(3) 0.8793(3) 0.2395(2) 0.0382(8) Uani 1 1 d . . .
C22 C 0.4509(3) 0.8716(3) 0.1669(3) 0.0517(10) Uani 1 1 d . . .
H22A H 0.4699 0.9394 0.1306 0.077 Uiso 1 1 calc R . .
H22B H 0.4324 0.8368 0.1229 0.077 Uiso 1 1 calc R . .
H22C H 0.5178 0.8336 0.2010 0.077 Uiso 1 1 calc R . .
C23 C 0.2453(4) 0.9438(4) 0.1833(3) 0.0627(13) Uani 1 1 d . . .
H23A H 0.1768 0.9514 0.2278 0.094 Uiso 1 1 calc R . .
H23B H 0.2260 0.9109 0.1380 0.094 Uiso 1 1 calc R . .
H23C H 0.2690 1.0103 0.1480 0.094 Uiso 1 1 calc R . .
C24 C 0.3788(4) 0.9338(3) 0.3063(3) 0.0453(9) Uani 1 1 d . . .
H24A H 0.4037 0.9992 0.2684 0.068 Uiso 1 1 calc R . .
H24B H 0.4428 0.8929 0.3425 0.068 Uiso 1 1 calc R . .
H24C H 0.3115 0.9442 0.3509 0.068 Uiso 1 1 calc R . .
C25 C 0.4233(4) 0.4993(4) 0.3249(5) 0.0766(18) Uani 1 1 d . . .
C26 C 0.3830(5) 0.4018(4) 0.3884(5) 0.090(2) Uani 1 1 d . . .
H26A H 0.4295 0.3454 0.3701 0.135 Uiso 1 1 calc R . .
H26B H 0.3007 0.4009 0.3812 0.135 Uiso 1 1 calc R . .
H26C H 0.3924 0.3957 0.4552 0.135 Uiso 1 1 calc R . .
C27 C 0.4068(7) 0.4992(5) 0.2197(5) 0.114(3) Uani 1 1 d . . .
H27A H 0.4295 0.5620 0.1740 0.171 Uiso 1 1 calc R . .
H27B H 0.3249 0.4939 0.2151 0.171 Uiso 1 1 calc R . .
H27C H 0.4556 0.4418 0.2050 0.171 Uiso 1 1 calc R . .
C28 C 0.5484(4) 0.5049(4) 0.3339(8) 0.155(4) Uani 1 1 d . . .
H28A H 0.5714 0.5697 0.2925 0.232 Uiso 1 1 calc R . .
H28B H 0.5969 0.4500 0.3145 0.232 Uiso 1 1 calc R . .
H28C H 0.5588 0.4989 0.4005 0.232 Uiso 1 1 calc R . .
C29 C -0.1333(3) 0.7425(2) 0.6716(2) 0.0295(6) Uani 1 1 d . . .
C30 C -0.0964(3) 0.6540(2) 0.7420(2) 0.0321(7) Uani 1 1 d . . .
C31 C -0.1618(3) 0.6332(3) 0.8310(3) 0.0371(8) Uani 1 1 d . . .
H31 H -0.1363 0.5744 0.8794 0.045 Uiso 1 1 calc R . .
C32 C -0.2612(3) 0.6923(3) 0.8539(2) 0.0323(7) Uani 1 1 d . . .
C33 C -0.2968(3) 0.7772(2) 0.7811(2) 0.0294(6) Uani 1 1 d . . .
H33 H -0.3650 0.8196 0.7926 0.035 Uiso 1 1 calc R . .
C34 C -0.2345(3) 0.8007(2) 0.6926(2) 0.0304(7) Uani 1 1 d . . .
H34 H -0.2617 0.8587 0.6442 0.036 Uiso 1 1 calc R . .
C35 C 0.0109(3) 0.5833(3) 0.7230(3) 0.0482(10) Uani 1 1 d . . .
C36 C 0.1202(3) 0.6389(3) 0.6989(3) 0.0483(10) Uani 1 1 d . . .
H36A H 0.1110 0.6960 0.6411 0.072 Uiso 1 1 calc R . .
H36B H 0.1884 0.5926 0.6877 0.072 Uiso 1 1 calc R . .
H36C H 0.1311 0.6636 0.7524 0.072 Uiso 1 1 calc R . .
C37 C 0.0338(4) 0.4916(3) 0.8104(4) 0.0757(17) Uani 1 1 d . . .
H37A H 0.0419 0.5147 0.8656 0.114 Uiso 1 1 calc R . .
H37B H 0.1056 0.4507 0.7963 0.114 Uiso 1 1 calc R . .
H37C H -0.0316 0.4509 0.8251 0.114 Uiso 1 1 calc R . .
C38 C -0.0082(4) 0.5454(3) 0.6400(4) 0.0661(14) Uani 1 1 d . . .
H38A H -0.0701 0.5008 0.6599 0.099 Uiso 1 1 calc R . .
H38B H 0.0640 0.5081 0.6210 0.099 Uiso 1 1 calc R . .
H38C H -0.0309 0.6028 0.5856 0.099 Uiso 1 1 calc R . .
C39 C -0.3267(3) 0.6696(3) 0.9537(2) 0.0437(9) Uani 1 1 d . . .
C40 C -0.2880(7) 0.7316(5) 1.0098(4) 0.100(2) Uani 1 1 d U . .
H40A H -0.2039 0.7160 1.0147 0.150 Uiso 1 1 calc R . .
H40B H -0.3290 0.7155 1.0742 0.150 Uiso 1 1 calc R . .
H40C H -0.3061 0.8033 0.9771 0.150 Uiso 1 1 calc R . .
C41 C -0.4557(4) 0.6933(7) 0.9490(4) 0.129(4) Uani 1 1 d . . .
H41A H -0.4741 0.7647 0.9151 0.193 Uiso 1 1 calc R . .
H41B H -0.4945 0.6787 1.0141 0.193 Uiso 1 1 calc R . .
H41C H -0.4828 0.6519 0.9148 0.193 Uiso 1 1 calc R . .
C42 C -0.3013(6) 0.5597(4) 1.0112(3) 0.094(2) Uani 1 1 d . . .
H42A H -0.3080 0.5162 0.9715 0.141 Uiso 1 1 calc R . .
H42B H -0.3574 0.5443 1.0679 0.141 Uiso 1 1 calc R . .
H42C H -0.2222 0.5478 1.0313 0.141 Uiso 1 1 calc R . .
C43 C -0.1972(4) 0.7593(4) 0.4129(3) 0.0536(11) Uani 1 1 d . C .
H43A H -0.2584 0.7785 0.4594 0.064 Uiso 1 1 calc R B 1
H43B H -0.1550 0.6935 0.4450 0.064 Uiso 1 1 calc R B 1
C44 C -0.2485(6) 0.7536(6) 0.3292(5) 0.098(2) Uani 0.50 1 d PDU C 1
H44A H -0.3177 0.8038 0.3147 0.117 Uiso 0.50 1 calc PR C 1
H44B H -0.2712 0.6855 0.3390 0.117 Uiso 0.50 1 calc PR C 1
C45 C -0.1500(12) 0.7771(11) 0.2496(9) 0.086(3) Uani 0.50 1 d PU C 1
H45A H -0.0938 0.7166 0.2512 0.103 Uiso 0.50 1 calc PR C 1
H45B H -0.1806 0.8029 0.1859 0.103 Uiso 0.50 1 calc PR C 1
C45' C -0.1957(11) 0.8301(10) 0.2383(8) 0.086(3) Uani 0.50 1 d PDU C 2
H45C H -0.1708 0.7986 0.1860 0.103 Uiso 0.50 1 calc PR C 2
H45D H -0.2524 0.8900 0.2152 0.103 Uiso 0.50 1 calc PR C 2
C46 C -0.0941(4) 0.8576(3) 0.2726(3) 0.0460(9) Uani 0.50 1 d PD C 1
H46A H -0.0093 0.8525 0.2535 0.055 Uiso 0.50 1 calc PR C 1
H46B H -0.1298 0.9258 0.2396 0.055 Uiso 0.50 1 calc PR C 1
C46' C -0.0941(4) 0.8576(3) 0.2726(3) 0.0460(9) Uani 0.50 1 d P C 2
H46C H -0.0217 0.8174 0.2561 0.055 Uiso 0.50 1 calc PR C 2
H46D H -0.0853 0.9299 0.2429 0.055 Uiso 0.50 1 calc PR C 2
C44' C -0.2485(6) 0.7536(6) 0.3292(5) 0.098(2) Uani 0.50 1 d P C 2
H44C H -0.3341 0.7699 0.3367 0.117 Uiso 0.50 1 calc PR C 2
H44D H -0.2315 0.6845 0.3228 0.117 Uiso 0.50 1 calc PR C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.01512(7) 0.03435(8) 0.02284(7) -0.01336(5) 0.00012(4) -0.00194(5)
O1 0.0167(9) 0.0365(12) 0.0241(10) -0.0117(9) -0.0071(8) 0.0009(8)
O2 0.0227(11) 0.0429(13) 0.0325(11) -0.0184(10) 0.0025(9) 0.0026(9)
O3 0.0301(12) 0.0502(14) 0.0291(11) -0.0140(10) 0.0048(9) -0.0164(11)
O4 0.0317(12) 0.0456(14) 0.0352(12) -0.0199(10) -0.0019(10) -0.0114(10)
C1 0.0195(14) 0.0286(15) 0.0231(13) -0.0093(11) -0.0035(11) -0.0019(11)
C2 0.0182(14) 0.0330(16) 0.0225(13) -0.0069(12) -0.0012(11) -0.0049(12)
C3 0.0262(16) 0.0432(19) 0.0246(15) -0.0064(13) -0.0075(12) -0.0014(14)
C4 0.044(2) 0.0372(18) 0.0212(15) -0.0053(13) 0.0001(13) 0.0023(15)
C5 0.0314(17) 0.0379(18) 0.0316(16) -0.0117(14) 0.0116(13) -0.0044(14)
C6 0.0179(14) 0.0372(17) 0.0354(16) -0.0138(14) 0.0015(12) -0.0044(12)
C7 0.0135(13) 0.0423(18) 0.0257(14) -0.0047(13) -0.0036(11) -0.0036(12)
C8 0.0180(15) 0.059(2) 0.0385(18) -0.0058(16) -0.0086(13) -0.0035(15)
C9 0.0201(15) 0.051(2) 0.0319(16) -0.0134(15) 0.0013(12) 0.0033(14)
C10 0.0203(15) 0.046(2) 0.0388(18) 0.0000(15) 0.0015(13) -0.0071(14)
C11 0.086(4) 0.074(3) 0.0206(17) -0.0023(18) 0.0034(19) 0.013(3)
C12 0.064(5) 0.085(5) 0.042(4) -0.025(4) -0.002(3) 0.012(4)
C12' 0.048(4) 0.065(4) 0.031(3) -0.012(3) -0.001(3) 0.002(3)
C13 0.084(5) 0.085(5) 0.075(5) 0.006(4) -0.008(4) -0.012(4)
C13' 0.072(5) 0.059(4) 0.045(4) -0.004(3) -0.004(3) 0.001(3)
C14 0.053(4) 0.069(5) 0.033(3) -0.009(3) -0.006(3) 0.009(4)
C14' 0.059(4) 0.075(5) 0.034(3) -0.017(3) -0.014(3) -0.006(4)
C15 0.0175(14) 0.0464(19) 0.0336(16) -0.0239(14) -0.0008(12) -0.0007(13)
C16 0.0195(14) 0.0468(19) 0.0323(16) -0.0226(14) -0.0010(12) -0.0025(13)
C17 0.0201(15) 0.055(2) 0.051(2) -0.0347(18) 0.0077(14) -0.0083(15)
C18 0.0287(18) 0.047(2) 0.075(3) -0.040(2) 0.0096(18) -0.0070(16)
C19 0.0341(19) 0.040(2) 0.076(3) -0.032(2) 0.0127(18) -0.0130(16)
C20 0.0240(16) 0.049(2) 0.052(2) -0.0280(17) 0.0101(15) -0.0083(15)
C21 0.0303(17) 0.048(2) 0.0320(17) -0.0111(15) 0.0039(14) 0.0027(15)
C22 0.035(2) 0.066(3) 0.045(2) -0.0121(19) 0.0129(17) -0.0004(19)
C23 0.042(2) 0.091(4) 0.037(2) -0.005(2) 0.0015(17) 0.017(2)
C24 0.046(2) 0.038(2) 0.049(2) -0.0108(16) 0.0075(17) -0.0085(17)
C25 0.049(3) 0.051(3) 0.140(5) -0.059(3) 0.040(3) -0.016(2)
C26 0.055(3) 0.044(3) 0.174(6) -0.050(3) 0.026(4) -0.001(2)
C27 0.131(6) 0.089(4) 0.145(6) -0.089(5) 0.069(5) -0.035(4)
C28 0.029(3) 0.059(3) 0.380(14) -0.088(6) 0.020(5) 0.005(2)
C29 0.0235(15) 0.0382(17) 0.0288(15) -0.0103(13) 0.0007(12) -0.0114(13)
C30 0.0190(14) 0.0290(16) 0.0456(18) -0.0085(14) 0.0014(13) -0.0022(12)
C31 0.0255(16) 0.0323(17) 0.0418(18) 0.0048(14) -0.0013(14) -0.0003(13)
C32 0.0224(15) 0.0377(18) 0.0318(16) -0.0031(13) -0.0006(12) -0.0036(13)
C33 0.0195(14) 0.0349(17) 0.0303(15) -0.0052(13) -0.0028(12) -0.0009(12)
C34 0.0233(15) 0.0356(17) 0.0281(15) -0.0010(13) -0.0067(12) -0.0036(13)
C35 0.0267(18) 0.038(2) 0.077(3) -0.0195(19) 0.0120(18) -0.0031(15)
C36 0.0205(16) 0.048(2) 0.077(3) -0.024(2) 0.0067(17) -0.0026(15)
C37 0.041(2) 0.036(2) 0.123(5) 0.001(3) 0.013(3) 0.0128(19)
C38 0.038(2) 0.056(3) 0.115(4) -0.051(3) 0.028(2) -0.0111(19)
C39 0.0290(18) 0.058(2) 0.0307(17) 0.0019(16) 0.0045(14) -0.0012(16)
C40 0.122(4) 0.114(4) 0.071(3) -0.043(3) 0.027(3) -0.035(3)
C41 0.033(3) 0.241(9) 0.047(3) 0.034(4) 0.015(2) 0.015(4)
C42 0.129(5) 0.083(4) 0.038(2) 0.010(2) 0.022(3) 0.007(4)
C43 0.049(2) 0.069(3) 0.054(2) -0.025(2) -0.0018(19) -0.031(2)
C44 0.094(4) 0.119(4) 0.098(4) -0.042(3) -0.019(3) -0.038(3)
C45 0.090(4) 0.098(4) 0.080(3) -0.038(3) -0.013(3) -0.016(3)
C45' 0.090(4) 0.098(4) 0.080(3) -0.038(3) -0.013(3) -0.016(3)
C46 0.049(2) 0.066(3) 0.0327(18) -0.0233(17) -0.0047(16) -0.0155(19)
C46' 0.049(2) 0.066(3) 0.0327(18) -0.0233(17) -0.0047(16) -0.0155(19)
C44' 0.094(4) 0.119(4) 0.098(4) -0.042(3) -0.019(3) -0.038(3)

_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
Er1 O3 2.064(2) . ?
Er1 O2 2.084(2) . ?
Er1 O1 2.243(2) 2_576 ?
Er1 O1 2.260(2) . ?
Er1 O4 2.341(2) . ?
Er1 Er1 3.6199(3) 2_576 ?
O1 C1 1.386(3) . ?
O1 Er1 2.243(2) 2_576 ?
O2 C15 1.353(4) . ?
O3 C29 1.353(4) . ?
O4 C43 1.455(4) . ?
O4 C46 1.459(4) . ?
C1 C6 1.391(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.526(4) . ?
C3 C4 1.393(5) . ?
C4 C5 1.380(5) . ?
C4 C11 1.530(5) . ?
C5 C6 1.382(4) . ?
C7 C9 1.528(5) . ?
C7 C10 1.529(4) . ?
C7 C8 1.535(4) . ?
C11 C14 1.323(10) . ?
C11 C12' 1.386(10) . ?
C11 C13' 1.582(10) . ?
C11 C12 1.627(11) . ?
C11 C13 1.657(13) . ?
C11 C14' 1.691(11) . ?
C15 C20 1.383(5) . ?
C15 C16 1.417(4) . ?
C16 C17 1.395(5) . ?
C16 C21 1.525(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.383(5) . ?
C18 C25 1.526(5) . ?
C19 C20 1.388(5) . ?
C21 C24 1.530(5) . ?
C21 C23 1.534(5) . ?
C21 C22 1.536(5) . ?
C25 C28 1.495(8) . ?
C25 C26 1.503(7) . ?
C25 C27 1.584(9) . ?
C29 C34 1.390(5) . ?
C29 C30 1.407(5) . ?
C30 C31 1.399(5) . ?
C30 C35 1.530(5) . ?
C31 C32 1.390(5) . ?
C32 C33 1.391(4) . ?
C32 C39 1.530(4) . ?
C33 C34 1.377(4) . ?
C35 C38 1.523(6) . ?
C35 C36 1.537(5) . ?
C35 C37 1.538(6) . ?
C39 C41 1.497(6) . ?
C39 C40 1.510(7) . ?
C39 C42 1.524(6) . ?
C43 C44 1.464(7) . ?
C44 C45 1.525(14) . ?
C45 C46 1.520(13) . ?

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
O3 Er1 O2 120.87(9) . . ?
O3 Er1 O1 120.64(8) . 2_576 ?
O2 Er1 O1 118.48(8) . 2_576 ?
O3 Er1 O1 95.78(8) . . ?
O2 Er1 O1 99.55(8) . . ?
O1 Er1 O1 73.01(8) 2_576 . ?
O3 Er1 O4 86.27(8) . . ?
O2 Er1 O4 88.52(8) . . ?
O1 Er1 O4 96.67(8) 2_576 . ?
O1 Er1 O4 169.05(8) . . ?
O3 Er1 Er1 112.25(6) . 2_576 ?
O2 Er1 Er1 113.52(6) . 2_576 ?
O1 Er1 Er1 36.66(5) 2_576 2_576 ?
O1 Er1 Er1 36.34(5) . 2_576 ?
O4 Er1 Er1 133.24(6) . 2_576 ?
C1 O1 Er1 110.98(16) . 2_576 ?
C1 O1 Er1 127.69(18) . . ?
Er1 O1 Er1 106.99(8) 2_576 . ?
C15 O2 Er1 141.7(2) . . ?
C29 O3 Er1 153.6(2) . . ?
C43 O4 C46 110.3(3) . . ?
C43 O4 Er1 124.4(2) . . ?
C46 O4 Er1 123.3(2) . . ?
O1 C1 C6 116.5(3) . . ?
O1 C1 C2 123.2(3) . . ?
C6 C1 C2 120.3(3) . . ?
C3 C2 C1 116.0(3) . . ?
C3 C2 C7 120.5(3) . . ?
C1 C2 C7 123.5(3) . . ?
C4 C3 C2 124.5(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C11 121.8(3) . . ?
C3 C4 C11 120.5(3) . . ?
C4 C5 C6 120.2(3) . . ?
C5 C6 C1 121.5(3) . . ?
C2 C7 C9 109.6(3) . . ?
C2 C7 C10 111.1(3) . . ?
C9 C7 C10 110.1(3) . . ?
C2 C7 C8 112.2(2) . . ?
C9 C7 C8 107.0(3) . . ?
C10 C7 C8 106.8(3) . . ?
C14 C11 C12' 119.0(6) . . ?
C14 C11 C4 118.4(5) . . ?
C12' C11 C4 118.8(5) . . ?
C14 C11 C13' 61.3(6) . . ?
C12' C11 C13' 114.0(6) . . ?
C4 C11 C13' 110.5(4) . . ?
C14 C11 C12 115.4(7) . . ?
C12' C11 C12 28.2(5) . . ?
C4 C11 C12 105.4(5) . . ?
C13' C11 C12 139.7(6) . . ?
C14 C11 C13 110.1(7) . . ?
C12' C11 C13 78.2(7) . . ?
C4 C11 C13 100.5(5) . . ?
C13' C11 C13 51.1(6) . . ?
C12 C11 C13 105.2(8) . . ?
C14 C11 C14' 33.0(5) . . ?
C12' C11 C14' 107.9(6) . . ?
C4 C11 C14' 108.3(5) . . ?
C13' C11 C14' 94.3(6) . . ?
C12 C11 C14' 91.2(6) . . ?
C13 C11 C14' 141.6(6) . . ?
O2 C15 C20 118.1(3) . . ?
O2 C15 C16 122.7(3) . . ?
C20 C15 C16 119.2(3) . . ?
C17 C16 C15 116.4(3) . . ?
C17 C16 C21 121.3(3) . . ?
C15 C16 C21 122.2(3) . . ?
C18 C17 C16 124.9(3) . . ?
C19 C18 C17 117.1(3) . . ?
C19 C18 C25 122.7(4) . . ?
C17 C18 C25 120.2(3) . . ?
C18 C19 C20 120.2(4) . . ?
C15 C20 C19 122.2(3) . . ?
C16 C21 C24 109.2(3) . . ?
C16 C21 C23 110.8(3) . . ?
C24 C21 C23 109.1(3) . . ?
C16 C21 C22 112.9(3) . . ?
C24 C21 C22 107.3(3) . . ?
C23 C21 C22 107.4(3) . . ?
C28 C25 C26 111.6(6) . . ?
C28 C25 C18 110.1(4) . . ?
C26 C25 C18 112.9(4) . . ?
C28 C25 C27 110.2(6) . . ?
C26 C25 C27 104.7(5) . . ?
C18 C25 C27 107.1(5) . . ?
O3 C29 C34 118.3(3) . . ?
O3 C29 C30 123.0(3) . . ?
C34 C29 C30 118.6(3) . . ?
C31 C30 C29 117.1(3) . . ?
C31 C30 C35 121.0(3) . . ?
C29 C30 C35 121.9(3) . . ?
C32 C31 C30 124.8(3) . . ?
C31 C32 C33 116.1(3) . . ?
C31 C32 C39 123.1(3) . . ?
C33 C32 C39 120.7(3) . . ?
C34 C33 C32 120.9(3) . . ?
C33 C34 C29 122.4(3) . . ?
C38 C35 C30 108.7(3) . . ?
C38 C35 C36 110.2(3) . . ?
C30 C35 C36 110.3(3) . . ?
C38 C35 C37 108.4(4) . . ?
C30 C35 C37 112.4(3) . . ?
C36 C35 C37 106.8(4) . . ?
C41 C39 C40 108.3(5) . . ?
C41 C39 C42 108.2(5) . . ?
C40 C39 C42 106.4(4) . . ?
C41 C39 C32 111.8(3) . . ?
C40 C39 C32 109.9(4) . . ?
C42 C39 C32 111.9(3) . . ?
O4 C43 C44 105.7(4) . . ?
C43 C44 C45 103.0(6) . . ?
C46 C45 C44 103.2(8) . . ?
O4 C46 C45 103.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.089

# Attachment '- JOSH09.CIF'

data_josh09
_database_code_depnum_ccdc_archive 'CCDC 767730'
#TrackingRef '- JOSH09.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H146 Nd2 O8'
_chemical_formula_sum            'C92 H146 Nd2 O8'
_chemical_formula_weight         1668.57

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   14.3151(4)
_cell_length_b                   28.3247(7)
_cell_length_c                   11.5266(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.602(1)
_cell_angle_gamma                90.00
_cell_volume                     4501.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8737
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30589
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10202
_reflns_number_gt                8730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 v2.0'
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.5518P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10202
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_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
Nd1 Nd 0.473077(13) 0.462521(7) 0.629209(16) 0.01608(6) Uani 1 1 d . . .
O2 O 0.38312(17) 0.50746(9) 0.7069(2) 0.0204(6) Uani 1 1 d . . .
C3 C 0.8273(2) 0.45984(14) 0.7450(3) 0.0176(8) Uani 1 1 d . . .
H3 H 0.8812 0.4680 0.8102 0.021 Uiso 1 1 calc R . .
C16 C 0.2361(2) 0.54963(14) 0.7103(3) 0.0178(8) Uani 1 1 d . . .
C2 C 0.7530(2) 0.49331(13) 0.7086(3) 0.0156(7) Uani 1 1 d . . .
C30 C 0.3857(3) 0.30776(14) 0.5519(3) 0.0207(8) Uani 1 1 d . . .
C6 C 0.6719(2) 0.43528(14) 0.5601(3) 0.0182(8) Uani 1 1 d . . .
H6 H 0.6174 0.4263 0.4966 0.022 Uiso 1 1 calc R . .
C19 C 0.3478(3) 0.63193(14) 0.7601(3) 0.0223(8) Uani 1 1 d . . .
H19 H 0.3871 0.6594 0.7788 0.027 Uiso 1 1 calc R . .
C1 C 0.6732(2) 0.47956(13) 0.6127(3) 0.0157(7) Uani 1 1 d . . .
C31 C 0.3229(3) 0.27052(14) 0.5591(3) 0.0211(8) Uani 1 1 d . . .
H31 H 0.3363 0.2404 0.5310 0.025 Uiso 1 1 calc R . .
C21 C 0.1727(2) 0.50487(14) 0.6895(3) 0.0195(8) Uani 1 1 d . . .
C4 C 0.8279(2) 0.41581(14) 0.6930(3) 0.0188(8) Uani 1 1 d . . .
C15 C 0.3364(3) 0.54733(14) 0.7222(3) 0.0183(8) Uani 1 1 d . . .
C5 C 0.7481(2) 0.40414(14) 0.5983(3) 0.0192(8) Uani 1 1 d . . .
H5 H 0.7461 0.3744 0.5595 0.023 Uiso 1 1 calc R . .
C18 C 0.2476(3) 0.63552(14) 0.7429(3) 0.0200(8) Uani 1 1 d . . .
C32 C 0.2427(3) 0.27457(14) 0.6042(3) 0.0218(8) Uani 1 1 d . . .
C17 C 0.1953(3) 0.59384(14) 0.7186(3) 0.0198(8) Uani 1 1 d . . .
H17 H 0.1270 0.5955 0.7067 0.024 Uiso 1 1 calc R . .
C34 C 0.2849(3) 0.35676(15) 0.6393(3) 0.0291(9) Uani 1 1 d . . .
H34 H 0.2705 0.3867 0.6671 0.035 Uiso 1 1 calc R . .
C11 C 0.9115(3) 0.38091(15) 0.7352(4) 0.0272(9) Uani 1 1 d . . .
C39 C 0.1746(3) 0.23325(15) 0.6085(3) 0.0231(9) Uani 1 1 d . . .
C25 C 0.2009(3) 0.68334(15) 0.7509(3) 0.0265(9) Uani 1 1 d . . .
C35 C 0.4726(3) 0.29958(15) 0.5016(4) 0.0307(10) Uani 1 1 d . . .
C33 C 0.2254(3) 0.31877(15) 0.6449(4) 0.0297(10) Uani 1 1 d . . .
H33 H 0.1716 0.3232 0.6774 0.036 Uiso 1 1 calc R . .
C29 C 0.3657(3) 0.35224(14) 0.5938(3) 0.0237(9) Uani 1 1 d . . .
C22 C 0.1711(3) 0.48227(15) 0.5676(3) 0.0259(9) Uani 1 1 d . . .
H22A H 0.1268 0.4552 0.5528 0.039 Uiso 1 1 calc R . .
H22B H 0.2365 0.4716 0.5690 0.039 Uiso 1 1 calc R . .
H22C H 0.1490 0.5056 0.5032 0.039 Uiso 1 1 calc R . .
C40 C 0.2070(3) 0.18755(15) 0.5617(3) 0.0323(10) Uani 1 1 d . . .
H40A H 0.2079 0.1917 0.4776 0.048 Uiso 1 1 calc R . .
H40B H 0.1618 0.1622 0.5669 0.048 Uiso 1 1 calc R . .
H40C H 0.2722 0.1793 0.6105 0.048 Uiso 1 1 calc R . .
C20 C 0.3903(3) 0.58893(14) 0.7503(3) 0.0200(8) Uani 1 1 d . . .
H20 H 0.4586 0.5875 0.7631 0.024 Uiso 1 1 calc R . .
C42 C 0.0721(3) 0.24491(16) 0.5316(4) 0.0343(10) Uani 1 1 d . . .
H42A H 0.0733 0.2501 0.4479 0.052 Uiso 1 1 calc R . .
H42B H 0.0489 0.2735 0.5626 0.052 Uiso 1 1 calc R . .
H42C H 0.0285 0.2186 0.5350 0.052 Uiso 1 1 calc R . .
C28 C 0.2200(3) 0.71606(16) 0.6532(4) 0.0393(11) Uani 1 1 d . . .
H28A H 0.2899 0.7213 0.6684 0.059 Uiso 1 1 calc R . .
H28B H 0.1874 0.7464 0.6550 0.059 Uiso 1 1 calc R . .
H28C H 0.1948 0.7014 0.5739 0.059 Uiso 1 1 calc R . .
C24 C 0.0675(3) 0.51565(15) 0.6874(4) 0.0291(9) Uani 1 1 d . . .
H24A H 0.0395 0.5375 0.6213 0.044 Uiso 1 1 calc R . .
H24B H 0.0656 0.5300 0.7640 0.044 Uiso 1 1 calc R . .
H24C H 0.0299 0.4863 0.6754 0.044 Uiso 1 1 calc R . .
C12 C 0.9859(3) 0.39727(16) 0.8494(4) 0.0350(11) Uani 1 1 d . . .
H12A H 1.0126 0.4278 0.8346 0.053 Uiso 1 1 calc R . .
H12B H 1.0384 0.3740 0.8721 0.053 Uiso 1 1 calc R . .
H12C H 0.9545 0.4004 0.9148 0.053 Uiso 1 1 calc R . .
C13 C 0.9606(3) 0.37495(17) 0.6328(4) 0.0445(12) Uani 1 1 d . . .
H13A H 0.9874 0.4053 0.6166 0.067 Uiso 1 1 calc R . .
H13B H 0.9127 0.3640 0.5600 0.067 Uiso 1 1 calc R . .
H13C H 1.0130 0.3517 0.6565 0.067 Uiso 1 1 calc R . .
C27 C 0.2458(3) 0.70557(16) 0.8757(3) 0.0365(11) Uani 1 1 d . . .
H27A H 0.2346 0.6847 0.9385 0.055 Uiso 1 1 calc R . .
H27B H 0.2155 0.7363 0.8802 0.055 Uiso 1 1 calc R . .
H27C H 0.3157 0.7098 0.8876 0.055 Uiso 1 1 calc R . .
C41 C 0.1713(3) 0.22495(17) 0.7393(3) 0.0378(11) Uani 1 1 d . . .
H41A H 0.1264 0.1991 0.7415 0.057 Uiso 1 1 calc R . .
H41B H 0.1491 0.2538 0.7707 0.057 Uiso 1 1 calc R . .
H41C H 0.2363 0.2167 0.7888 0.057 Uiso 1 1 calc R . .
C14 C 0.8719(3) 0.33308(15) 0.7612(4) 0.0453(13) Uani 1 1 d . . .
H14A H 0.9255 0.3106 0.7869 0.068 Uiso 1 1 calc R . .
H14B H 0.8255 0.3213 0.6881 0.068 Uiso 1 1 calc R . .
H14C H 0.8392 0.3367 0.8253 0.068 Uiso 1 1 calc R . .
C26 C 0.0917(3) 0.68017(16) 0.7332(4) 0.0399(11) Uani 1 1 d . . .
H26A H 0.0609 0.6675 0.6529 0.060 Uiso 1 1 calc R . .
H26B H 0.0658 0.7117 0.7407 0.060 Uiso 1 1 calc R . .
H26C H 0.0782 0.6593 0.7945 0.060 Uiso 1 1 calc R . .
O1 O 0.59379(16) 0.50786(9) 0.56846(19) 0.0175(5) Uani 1 1 d . . .
O3 O 0.42074(19) 0.39092(10) 0.5934(2) 0.0271(6) Uani 1 1 d . . .
C7 C 0.7601(2) 0.54228(14) 0.7680(3) 0.0183(8) Uani 1 1 d . . .
C9 C 0.7676(3) 0.58007(14) 0.6758(3) 0.0241(9) Uani 1 1 d . . .
H9A H 0.7703 0.6114 0.7126 0.036 Uiso 1 1 calc R . .
H9B H 0.7108 0.5782 0.6059 0.036 Uiso 1 1 calc R . .
H9C H 0.8266 0.5748 0.6498 0.036 Uiso 1 1 calc R . .
C10 C 0.8505(3) 0.54657(15) 0.8754(3) 0.0269(9) Uani 1 1 d . . .
H10A H 0.9089 0.5436 0.8470 0.040 Uiso 1 1 calc R . .
H10B H 0.8498 0.5215 0.9337 0.040 Uiso 1 1 calc R . .
H10C H 0.8505 0.5774 0.9141 0.040 Uiso 1 1 calc R . .
C8 C 0.6708(3) 0.55261(15) 0.8148(3) 0.0279(9) Uani 1 1 d . . .
H8A H 0.6789 0.5833 0.8554 0.042 Uiso 1 1 calc R . .
H8B H 0.6646 0.5279 0.8719 0.042 Uiso 1 1 calc R . .
H8C H 0.6124 0.5531 0.7470 0.042 Uiso 1 1 calc R . .
C36 C 0.5671(3) 0.31000(17) 0.5993(4) 0.0423(12) Uani 1 1 d . . .
H36A H 0.5655 0.3425 0.6282 0.063 Uiso 1 1 calc R . .
H36B H 0.6225 0.3062 0.5654 0.063 Uiso 1 1 calc R . .
H36C H 0.5734 0.2880 0.6666 0.063 Uiso 1 1 calc R . .
C37 C 0.4787(3) 0.24890(16) 0.4578(4) 0.0385(11) Uani 1 1 d . . .
H37A H 0.4844 0.2270 0.5251 0.058 Uiso 1 1 calc R . .
H37B H 0.5356 0.2457 0.4265 0.058 Uiso 1 1 calc R . .
H37C H 0.4199 0.2416 0.3938 0.058 Uiso 1 1 calc R . .
C38 C 0.4655(3) 0.33277(18) 0.3930(4) 0.0443(12) Uani 1 1 d . . .
H38A H 0.4073 0.3250 0.3286 0.066 Uiso 1 1 calc R . .
H38B H 0.5231 0.3288 0.3634 0.066 Uiso 1 1 calc R . .
H38C H 0.4615 0.3656 0.4182 0.066 Uiso 1 1 calc R . .
O4 O 0.55690(18) 0.43649(10) 0.8369(2) 0.0234(6) Uani 1 1 d . . .
C44 C 0.6399(3) 0.40519(15) 0.8607(3) 0.0275(9) Uani 1 1 d . . .
H44A H 0.6654 0.4044 0.7890 0.033 Uiso 1 1 calc R . .
H44B H 0.6186 0.3729 0.8740 0.033 Uiso 1 1 calc R . .
C45 C 0.5058(3) 0.43686(16) 0.9307(3) 0.0312(10) Uani 1 1 d . . .
H45A H 0.4558 0.4619 0.9125 0.037 Uiso 1 1 calc R . .
H45B H 0.5523 0.4446 1.0088 0.037 Uiso 1 1 calc R . .
C23 C 0.2126(3) 0.46930(14) 0.7916(3) 0.0253(9) Uani 1 1 d . . .
H23A H 0.2114 0.4834 0.8688 0.038 Uiso 1 1 calc R . .
H23B H 0.2795 0.4610 0.7935 0.038 Uiso 1 1 calc R . .
H23C H 0.1724 0.4408 0.7776 0.038 Uiso 1 1 calc R . .
C43 C 0.7192(3) 0.41970(17) 0.9673(3) 0.0363(11) Uani 1 1 d . . .
H43A H 0.7375 0.4525 0.9574 0.054 Uiso 1 1 calc R . .
H43B H 0.7755 0.3991 0.9745 0.054 Uiso 1 1 calc R . .
H43C H 0.6968 0.4170 1.0402 0.054 Uiso 1 1 calc R . .
C46 C 0.4582(3) 0.39049(18) 0.9417(4) 0.0455(13) Uani 1 1 d . . .
H46A H 0.4158 0.3814 0.8631 0.068 Uiso 1 1 calc R . .
H46B H 0.4197 0.3935 0.9999 0.068 Uiso 1 1 calc R . .
H46C H 0.5080 0.3662 0.9694 0.068 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.01754(10) 0.01338(12) 0.01766(9) 0.00169(8) 0.00529(7) 0.00071(8)
O2 0.0196(13) 0.0214(17) 0.0214(12) 0.0003(11) 0.0074(10) 0.0040(10)
C3 0.0186(18) 0.017(2) 0.0160(15) 0.0018(16) 0.0027(14) -0.0030(14)
C16 0.0222(19) 0.019(2) 0.0135(15) 0.0040(15) 0.0061(14) 0.0008(15)
C2 0.0208(19) 0.013(2) 0.0141(15) 0.0020(15) 0.0066(14) -0.0021(14)
C30 0.022(2) 0.017(2) 0.0217(17) 0.0000(16) 0.0049(15) 0.0015(15)
C6 0.0178(19) 0.022(2) 0.0146(15) 0.0000(15) 0.0032(14) -0.0035(15)
C19 0.030(2) 0.019(2) 0.0191(16) -0.0024(16) 0.0081(16) -0.0059(16)
C1 0.0154(18) 0.016(2) 0.0165(15) 0.0039(15) 0.0062(14) -0.0003(14)
C31 0.023(2) 0.017(2) 0.0212(17) -0.0007(16) 0.0030(15) 0.0000(15)
C21 0.0189(19) 0.017(2) 0.0238(17) -0.0009(16) 0.0078(15) 0.0002(14)
C4 0.0149(18) 0.019(2) 0.0236(17) 0.0056(16) 0.0070(15) 0.0025(14)
C15 0.024(2) 0.018(2) 0.0144(15) 0.0033(15) 0.0077(14) 0.0054(15)
C5 0.023(2) 0.015(2) 0.0222(17) -0.0017(16) 0.0111(15) -0.0032(15)
C18 0.030(2) 0.017(2) 0.0140(15) -0.0005(16) 0.0079(15) 0.0011(16)
C32 0.025(2) 0.019(2) 0.0220(17) 0.0010(17) 0.0074(16) -0.0034(15)
C17 0.0206(19) 0.023(2) 0.0152(15) 0.0019(16) 0.0043(14) 0.0045(15)
C34 0.032(2) 0.016(2) 0.040(2) -0.0041(19) 0.0095(19) 0.0039(17)
C11 0.021(2) 0.016(2) 0.041(2) 0.0006(19) 0.0024(17) 0.0022(15)
C39 0.022(2) 0.026(3) 0.0219(17) 0.0029(17) 0.0068(15) -0.0030(16)
C25 0.036(2) 0.018(2) 0.0276(19) -0.0022(18) 0.0119(18) 0.0057(17)
C35 0.031(2) 0.018(3) 0.046(2) -0.001(2) 0.017(2) -0.0026(17)
C33 0.026(2) 0.027(3) 0.040(2) -0.004(2) 0.0144(18) 0.0018(17)
C29 0.026(2) 0.017(2) 0.0237(17) 0.0038(17) -0.0011(16) -0.0025(16)
C22 0.028(2) 0.024(3) 0.0252(18) -0.0024(17) 0.0066(16) -0.0059(16)
C40 0.036(2) 0.024(3) 0.037(2) 0.003(2) 0.0101(19) -0.0081(18)
C20 0.0200(19) 0.022(2) 0.0197(16) 0.0014(17) 0.0086(15) 0.0006(15)
C42 0.030(2) 0.034(3) 0.039(2) 0.002(2) 0.0086(19) -0.0046(19)
C28 0.063(3) 0.020(3) 0.038(2) 0.007(2) 0.020(2) 0.010(2)
C24 0.024(2) 0.027(3) 0.038(2) -0.002(2) 0.0124(18) -0.0016(17)
C12 0.020(2) 0.031(3) 0.047(2) 0.006(2) -0.0035(19) 0.0040(17)
C13 0.029(2) 0.040(3) 0.063(3) -0.018(3) 0.009(2) 0.011(2)
C27 0.053(3) 0.025(3) 0.031(2) -0.010(2) 0.010(2) 0.005(2)
C41 0.041(3) 0.044(3) 0.031(2) 0.006(2) 0.014(2) -0.007(2)
C14 0.036(3) 0.019(3) 0.071(3) 0.009(2) -0.004(2) 0.0037(19)
C26 0.038(3) 0.028(3) 0.053(3) -0.003(2) 0.011(2) 0.016(2)
O1 0.0157(12) 0.0176(16) 0.0181(11) 0.0049(11) 0.0023(10) 0.0016(10)
O3 0.0310(16) 0.0159(17) 0.0315(14) 0.0000(13) 0.0033(12) -0.0039(11)
C7 0.0212(19) 0.016(2) 0.0172(15) 0.0000(16) 0.0041(14) 0.0016(15)
C9 0.030(2) 0.016(2) 0.0261(18) -0.0044(17) 0.0083(17) -0.0027(16)
C10 0.026(2) 0.025(3) 0.0256(18) -0.0068(18) 0.0004(16) -0.0030(16)
C8 0.028(2) 0.025(3) 0.033(2) -0.0078(19) 0.0118(17) 0.0000(17)
C36 0.022(2) 0.030(3) 0.073(3) -0.003(3) 0.008(2) -0.0022(18)
C37 0.034(3) 0.026(3) 0.063(3) -0.010(2) 0.026(2) -0.0035(18)
C38 0.055(3) 0.041(3) 0.047(3) 0.002(2) 0.030(2) -0.009(2)
O4 0.0259(15) 0.0286(18) 0.0159(11) 0.0045(11) 0.0058(11) 0.0032(11)
C44 0.032(2) 0.026(3) 0.0235(18) 0.0053(18) 0.0069(17) 0.0047(17)
C45 0.034(2) 0.038(3) 0.0242(19) 0.0051(19) 0.0116(18) 0.0078(19)
C23 0.029(2) 0.023(3) 0.0260(18) -0.0009(18) 0.0123(16) -0.0022(16)
C43 0.032(2) 0.053(4) 0.0226(19) 0.013(2) 0.0059(18) 0.003(2)
C46 0.043(3) 0.058(4) 0.044(2) 0.006(3) 0.026(2) -0.009(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
Nd1 O3 2.163(3) . ?
Nd1 O2 2.168(2) . ?
Nd1 O1 2.374(2) 3_666 ?
Nd1 O1 2.404(2) . ?
Nd1 O4 2.484(2) . ?
Nd1 C1 2.961(3) . ?
Nd1 Nd1 3.9000(4) 3_666 ?
O2 C15 1.348(4) . ?
C3 C4 1.385(5) . ?
C3 C2 1.402(5) . ?
C16 C17 1.396(5) . ?
C16 C15 1.407(5) . ?
C16 C21 1.540(5) . ?
C2 C1 1.415(4) . ?
C2 C7 1.538(5) . ?
C30 C31 1.402(5) . ?
C30 C29 1.406(5) . ?
C30 C35 1.526(5) . ?
C6 C5 1.380(5) . ?
C6 C1 1.391(5) . ?
C19 C20 1.379(5) . ?
C19 C18 1.397(5) . ?
C1 O1 1.372(4) . ?
C31 C32 1.387(5) . ?
C21 C24 1.531(5) . ?
C21 C23 1.538(5) . ?
C21 C22 1.539(5) . ?
C4 C5 1.391(5) . ?
C4 C11 1.528(5) . ?
C15 C20 1.397(5) . ?
C18 C17 1.386(5) . ?
C18 C25 1.524(5) . ?
C32 C33 1.383(5) . ?
C32 C39 1.532(5) . ?
C34 C33 1.385(5) . ?
C34 C29 1.399(5) . ?
C11 C12 1.525(5) . ?
C11 C14 1.530(6) . ?
C11 C13 1.537(6) . ?
C39 C40 1.521(6) . ?
C39 C42 1.532(5) . ?
C39 C41 1.539(5) . ?
C25 C26 1.524(6) . ?
C25 C28 1.538(5) . ?
C25 C27 1.543(5) . ?
C35 C37 1.532(6) . ?
C35 C36 1.538(6) . ?
C35 C38 1.546(6) . ?
C29 O3 1.350(4) . ?
O1 Nd1 2.374(2) 3_666 ?
C7 C9 1.533(5) . ?
C7 C10 1.537(5) . ?
C7 C8 1.543(5) . ?
O4 C44 1.448(4) . ?
O4 C45 1.459(4) . ?
C44 C43 1.490(5) . ?
C45 C46 1.501(6) . ?

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
O3 Nd1 O2 114.56(10) . . ?
O3 Nd1 O1 96.80(9) . 3_666 ?
O2 Nd1 O1 93.33(8) . 3_666 ?
O3 Nd1 O1 133.20(9) . . ?
O2 Nd1 O1 111.11(9) . . ?
O1 Nd1 O1 70.58(9) 3_666 . ?
O3 Nd1 O4 87.63(9) . . ?
O2 Nd1 O4 87.86(8) . . ?
O1 Nd1 O4 174.44(8) 3_666 . ?
O1 Nd1 O4 103.92(8) . . ?
O3 Nd1 C1 115.59(10) . . ?
O2 Nd1 C1 128.55(10) . . ?
O1 Nd1 C1 91.60(8) 3_666 . ?
O1 Nd1 C1 27.18(9) . . ?
O4 Nd1 C1 83.43(8) . . ?
O3 Nd1 Nd1 119.60(7) . 3_666 ?
O2 Nd1 Nd1 104.91(7) . 3_666 ?
O1 Nd1 Nd1 35.54(6) 3_666 3_666 ?
O1 Nd1 Nd1 35.04(5) . 3_666 ?
O4 Nd1 Nd1 138.96(6) . 3_666 ?
C1 Nd1 Nd1 57.91(6) . 3_666 ?
C15 O2 Nd1 156.4(2) . . ?
C4 C3 C2 124.9(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C21 120.6(3) . . ?
C15 C16 C21 121.3(3) . . ?
C3 C2 C1 115.9(3) . . ?
C3 C2 C7 121.5(3) . . ?
C1 C2 C7 122.6(3) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C35 120.6(4) . . ?
C29 C30 C35 121.9(3) . . ?
C5 C6 C1 121.4(3) . . ?
C20 C19 C18 120.7(4) . . ?
O1 C1 C6 116.9(3) . . ?
O1 C1 C2 123.0(3) . . ?
C6 C1 C2 120.1(3) . . ?
O1 C1 Nd1 53.16(15) . . ?
C6 C1 Nd1 88.9(2) . . ?
C2 C1 Nd1 125.9(2) . . ?
C32 C31 C30 124.6(4) . . ?
C24 C21 C23 107.7(3) . . ?
C24 C21 C22 107.2(3) . . ?
C23 C21 C22 109.7(3) . . ?
C24 C21 C16 112.0(3) . . ?
C23 C21 C16 109.8(3) . . ?
C22 C21 C16 110.4(3) . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C11 122.7(3) . . ?
C5 C4 C11 120.3(4) . . ?
O2 C15 C20 118.3(3) . . ?
O2 C15 C16 123.7(3) . . ?
C20 C15 C16 117.9(3) . . ?
C6 C5 C4 120.7(4) . . ?
C17 C18 C19 116.4(4) . . ?
C17 C18 C25 123.2(3) . . ?
C19 C18 C25 120.4(4) . . ?
C33 C32 C31 116.4(4) . . ?
C33 C32 C39 120.5(3) . . ?
C31 C32 C39 123.1(4) . . ?
C18 C17 C16 124.3(4) . . ?
C33 C34 C29 121.9(4) . . ?
C12 C11 C4 112.6(3) . . ?
C12 C11 C14 108.1(3) . . ?
C4 C11 C14 109.6(3) . . ?
C12 C11 C13 109.8(3) . . ?
C4 C11 C13 107.9(3) . . ?
C14 C11 C13 108.9(4) . . ?
C40 C39 C42 108.3(3) . . ?
C40 C39 C32 112.4(3) . . ?
C42 C39 C32 109.6(3) . . ?
C40 C39 C41 108.0(3) . . ?
C42 C39 C41 108.8(3) . . ?
C32 C39 C41 109.6(3) . . ?
C26 C25 C18 113.0(3) . . ?
C26 C25 C28 108.4(3) . . ?
C18 C25 C28 108.9(3) . . ?
C26 C25 C27 107.6(3) . . ?
C18 C25 C27 109.8(3) . . ?
C28 C25 C27 109.0(4) . . ?
C30 C35 C37 113.1(3) . . ?
C30 C35 C36 109.8(3) . . ?
C37 C35 C36 107.7(3) . . ?
C30 C35 C38 109.4(3) . . ?
C37 C35 C38 107.5(4) . . ?
C36 C35 C38 109.2(4) . . ?
C32 C33 C34 121.2(4) . . ?
O3 C29 C34 118.0(4) . . ?
O3 C29 C30 123.6(4) . . ?
C34 C29 C30 118.4(4) . . ?
C19 C20 C15 122.4(3) . . ?
C1 O1 Nd1 130.01(19) . 3_666 ?
C1 O1 Nd1 99.67(19) . . ?
Nd1 O1 Nd1 109.42(9) 3_666 . ?
C29 O3 Nd1 158.8(3) . . ?
C9 C7 C10 107.6(3) . . ?
C9 C7 C2 109.3(3) . . ?
C10 C7 C2 111.7(3) . . ?
C9 C7 C8 109.2(3) . . ?
C10 C7 C8 107.5(3) . . ?
C2 C7 C8 111.4(3) . . ?
C44 O4 C45 114.4(3) . . ?
C44 O4 Nd1 121.5(2) . . ?
C45 O4 Nd1 120.2(2) . . ?
O4 C44 C43 113.1(3) . . ?
O4 C45 C46 112.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.104

# Attachment '- JOSH10.CIF'

data_josh10
_database_code_depnum_ccdc_archive 'CCDC 767731'
#TrackingRef '- JOSH10.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H170 Nd2 O8'
_chemical_formula_weight         1932.96

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.472(2)
_cell_length_b                   14.196(3)
_cell_length_c                   18.464(4)
_cell_angle_alpha                73.39(3)
_cell_angle_beta                 82.08(3)
_cell_angle_gamma                68.85(3)
_cell_volume                     2685.4(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      0.41
_cell_measurement_theta_max      28.70

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1026
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KAPPA CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16914
_diffrn_reflns_av_R_equivalents  0.2217
_diffrn_reflns_av_sigmaI/netI    0.3618
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7603
_reflns_number_gt                3405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLCET
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'DENZO-SMN and Saclepack'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Crystals were of poor quality, possibly twinned, resulting in a large number
of rejected reflections and low completeness (71%). As such, this compound
is presented in terms of connectivity only. The lattice thf was refined
with isotropic C and O atoms due to high thermal motion.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+71.4768P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7603
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2934
_refine_ls_R_factor_gt           0.1350
_refine_ls_wR_factor_ref         0.2911
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.59377(10) 0.88031(10) 0.57672(7) 0.0332(4) Uiso 1 1 d . . .
C6 C 0.4670(16) 1.0922(14) 0.6379(10) 0.033(5) Uiso 1 1 d . . .
H6 H 0.3953 1.0805 0.6274 0.039 Uiso 1 1 calc R . .
C1 C 0.5574(15) 1.0961(14) 0.5815(10) 0.028(5) Uiso 1 1 d . . .
C2 C 0.6618(15) 1.1214(14) 0.5928(10) 0.026(5) Uiso 1 1 d . . .
C11 C 0.5990(16) 1.1308(15) 0.8030(10) 0.033(5) Uiso 1 1 d . . .
C16 C 0.4289(15) 0.7106(14) 0.7842(10) 0.025(5) Uiso 1 1 d . . .
C33 C 0.9111(15) 0.8049(14) 0.3407(10) 0.029(5) Uiso 1 1 d . . .
H33 H 0.9462 0.8547 0.3095 0.035 Uiso 1 1 calc R . .
C17 C 0.3547(15) 0.7214(15) 0.8497(10) 0.032(5) Uiso 1 1 d . . .
H17 H 0.3658 0.6604 0.8903 0.038 Uiso 1 1 calc R . .
C20 C 0.3196(15) 0.8930(15) 0.7314(10) 0.032(5) Uiso 1 1 d . . .
H20 H 0.3052 0.9533 0.6900 0.038 Uiso 1 1 calc R . .
C5 C 0.4723(16) 1.1038(14) 0.7079(10) 0.028(5) Uiso 1 1 d . . .
H5 H 0.4068 1.1001 0.7450 0.034 Uiso 1 1 calc R . .
C35 C 0.7585(16) 0.5760(15) 0.4869(10) 0.031(5) Uiso 1 1 d . . .
C3 C 0.6649(16) 1.1306(14) 0.6648(10) 0.034(5) Uiso 1 1 d . . .
H3 H 0.7348 1.1450 0.6752 0.041 Uiso 1 1 calc R . .
C15 C 0.4141(15) 0.7973(14) 0.7240(10) 0.025(5) Uiso 1 1 d . . .
C34 C 0.8538(16) 0.8218(15) 0.4058(10) 0.034(5) Uiso 1 1 d . . .
H34 H 0.8490 0.8832 0.4188 0.040 Uiso 1 1 calc R . .
C19 C 0.2477(16) 0.8991(16) 0.7993(10) 0.036(5) Uiso 1 1 d . . .
H19 H 0.1854 0.9636 0.8028 0.043 Uiso 1 1 calc R . .
C37 C 0.8074(18) 0.5413(16) 0.5672(11) 0.049(6) Uiso 1 1 d . . .
H37A H 0.7662 0.4941 0.6004 0.073 Uiso 1 1 calc R . .
H37B H 0.7891 0.6028 0.5867 0.073 Uiso 1 1 calc R . .
H37C H 0.8979 0.5049 0.5657 0.073 Uiso 1 1 calc R . .
C31 C 0.8721(15) 0.6509(15) 0.3649(10) 0.033(5) Uiso 1 1 d . . .
H31 H 0.8794 0.5903 0.3499 0.040 Uiso 1 1 calc R . .
C12 C 0.7292(17) 1.0565(16) 0.8277(11) 0.047(6) Uiso 1 1 d . . .
H12A H 0.7921 1.0748 0.7904 0.070 Uiso 1 1 calc R . .
H12B H 0.7350 0.9846 0.8317 0.070 Uiso 1 1 calc R . .
H12C H 0.7441 1.0622 0.8771 0.070 Uiso 1 1 calc R . .
C32 C 0.9225(15) 0.7181(14) 0.3157(10) 0.026(5) Uiso 1 1 d . . .
C4 C 0.5784(17) 1.1214(15) 0.7231(11) 0.037(5) Uiso 1 1 d . . .
C13 C 0.5028(17) 1.0970(16) 0.8622(11) 0.046(6) Uiso 1 1 d . . .
H13A H 0.5249 1.0922 0.9129 0.070 Uiso 1 1 calc R . .
H13B H 0.5035 1.0287 0.8599 0.070 Uiso 1 1 calc R . .
H13C H 0.4191 1.1487 0.8514 0.070 Uiso 1 1 calc R . .
C36 C 0.6157(17) 0.6285(16) 0.4921(12) 0.049(6) Uiso 1 1 d . . .
H36A H 0.5820 0.6501 0.4417 0.073 Uiso 1 1 calc R . .
H36B H 0.5955 0.6899 0.5119 0.073 Uiso 1 1 calc R . .
H36C H 0.5786 0.5789 0.5260 0.073 Uiso 1 1 calc R . .
C38 C 0.7892(17) 0.4831(16) 0.4576(11) 0.047(6) Uiso 1 1 d . . .
H38A H 0.7521 0.5037 0.4084 0.070 Uiso 1 1 calc R . .
H38B H 0.7558 0.4321 0.4931 0.070 Uiso 1 1 calc R . .
H38C H 0.8803 0.4519 0.4520 0.070 Uiso 1 1 calc R . .
C18 C 0.2654(17) 0.8139(16) 0.8607(11) 0.037(5) Uiso 1 1 d . . .
C30 C 0.8102(16) 0.6587(15) 0.4355(10) 0.031(5) Uiso 1 1 d . . .
C29 C 0.8001(15) 0.7522(15) 0.4562(10) 0.029(5) Uiso 1 1 d . . .
C14 C 0.5792(19) 1.2445(16) 0.7975(12) 0.058(7) Uiso 1 1 d . . .
H14A H 0.5920 1.2514 0.8469 0.088 Uiso 1 1 calc R . .
H14B H 0.4938 1.2878 0.7821 0.088 Uiso 1 1 calc R . .
H14C H 0.6391 1.2675 0.7600 0.088 Uiso 1 1 calc R . .
O2 O 0.4876(10) 0.8015(9) 0.6618(7) 0.033(3) Uiso 1 1 d . . .
O4 O 0.7292(10) 0.8862(10) 0.6742(7) 0.035(3) Uiso 1 1 d . . .
H4 H 0.7769 0.9315 0.6569 0.042 Uiso 1 1 calc R . .
O3 O 0.7358(11) 0.7786(10) 0.5187(7) 0.037(3) Uiso 1 1 d . . .
C9 C 0.6981(15) 1.2268(14) 0.4647(10) 0.028(5) Uiso 1 1 d . . .
H9A H 0.7615 1.2400 0.4257 0.042 Uiso 1 1 calc R . .
H9B H 0.6553 1.2893 0.4833 0.042 Uiso 1 1 calc R . .
H9C H 0.6372 1.2096 0.4433 0.042 Uiso 1 1 calc R . .
C10 C 0.8226(15) 1.0387(13) 0.4996(9) 0.024(5) Uiso 1 1 d . . .
H10A H 0.8522 0.9767 0.5417 0.036 Uiso 1 1 calc R . .
H10B H 0.8935 1.0471 0.4654 0.036 Uiso 1 1 calc R . .
H10C H 0.7613 1.0305 0.4720 0.036 Uiso 1 1 calc R . .
C45 C 0.8531(17) 0.7108(15) 0.8557(10) 0.033(5) Uiso 1 1 d . . .
H45 H 0.9297 0.6656 0.8785 0.039 Uiso 1 1 calc R . .
C7 C 0.7615(16) 1.1351(15) 0.5304(11) 0.033(5) Uiso 1 1 d . . .
C47 C 0.6342(17) 0.7874(15) 0.8710(11) 0.035(5) Uiso 1 1 d . . .
H47 H 0.5584 0.7970 0.9007 0.042 Uiso 1 1 calc R . .
C25 C 0.1924(16) 0.8269(16) 0.9347(11) 0.036(5) Uiso 1 1 d . . .
C23 C 0.4853(17) 0.5729(16) 0.7112(11) 0.044(6) Uiso 1 1 d . . .
H23A H 0.4757 0.6313 0.6659 0.066 Uiso 1 1 calc R . .
H23B H 0.4063 0.5589 0.7239 0.066 Uiso 1 1 calc R . .
H23C H 0.5514 0.5105 0.7015 0.066 Uiso 1 1 calc R . .
C21 C 0.5201(17) 0.6010(16) 0.7770(11) 0.037(5) Uiso 1 1 d . . .
C44 C 0.8610(15) 0.7590(14) 0.7804(10) 0.027(5) Uiso 1 1 d . . .
C41 C 1.1204(15) 0.7023(15) 0.2362(10) 0.037(5) Uiso 1 1 d . . .
H41A H 1.1182 0.7712 0.2380 0.055 Uiso 1 1 calc R . .
H41B H 1.1616 0.6875 0.1885 0.055 Uiso 1 1 calc R . .
H41C H 1.1669 0.6489 0.2788 0.055 Uiso 1 1 calc R . .
C39 C 0.9860(16) 0.7009(15) 0.2413(10) 0.031(5) Uiso 1 1 d . . .
C46 C 0.7475(15) 0.7203(14) 0.9021(10) 0.027(5) Uiso 1 1 d . . .
C43 C 0.7403(15) 0.8273(14) 0.7529(10) 0.020(4) Uiso 1 1 d . . .
C8 C 0.8657(16) 1.1596(15) 0.5583(10) 0.036(5) Uiso 1 1 d . . .
H8A H 0.9035 1.1038 0.6024 0.053 Uiso 1 1 calc R . .
H8B H 0.8299 1.2262 0.5723 0.053 Uiso 1 1 calc R . .
H8C H 0.9299 1.1642 0.5178 0.053 Uiso 1 1 calc R . .
C42 C 0.9924(18) 0.5994(16) 0.2263(11) 0.048(6) Uiso 1 1 d . . .
H42A H 1.0348 0.5405 0.2676 0.072 Uiso 1 1 calc R . .
H42B H 1.0389 0.5921 0.1784 0.072 Uiso 1 1 calc R . .
H42C H 0.9074 0.6001 0.2233 0.072 Uiso 1 1 calc R . .
C24 C 0.5153(18) 0.5153(16) 0.8499(11) 0.052(6) Uiso 1 1 d . . .
H24A H 0.5435 0.5294 0.8923 0.078 Uiso 1 1 calc R . .
H24B H 0.5701 0.4470 0.8430 0.078 Uiso 1 1 calc R . .
H24C H 0.4293 0.5152 0.8608 0.078 Uiso 1 1 calc R . .
C27 C 0.0494(16) 0.8746(16) 0.9223(11) 0.047(6) Uiso 1 1 d . . .
H27A H 0.0041 0.8772 0.9711 0.070 Uiso 1 1 calc R . .
H27B H 0.0246 0.8313 0.8988 0.070 Uiso 1 1 calc R . .
H27C H 0.0295 0.9455 0.8891 0.070 Uiso 1 1 calc R . .
C48 C 0.6350(16) 0.8407(15) 0.7944(10) 0.029(5) Uiso 1 1 d . . .
H48 H 0.5586 0.8872 0.7720 0.035 Uiso 1 1 calc R . .
C22 C 0.6516(17) 0.6006(16) 0.7650(12) 0.048(6) Uiso 1 1 d . . .
H22A H 0.7068 0.5339 0.7554 0.072 Uiso 1 1 calc R . .
H22B H 0.6776 0.6096 0.8102 0.072 Uiso 1 1 calc R . .
H22C H 0.6569 0.6579 0.7215 0.072 Uiso 1 1 calc R . .
C26 C 0.214(2) 0.7230(17) 0.9953(12) 0.063(7) Uiso 1 1 d . . .
H26A H 0.3038 0.6899 1.0050 0.095 Uiso 1 1 calc R . .
H26B H 0.1857 0.6766 0.9775 0.095 Uiso 1 1 calc R . .
H26C H 0.1677 0.7361 1.0421 0.095 Uiso 1 1 calc R . .
C40 C 0.9143(18) 0.7896(17) 0.1748(12) 0.055(6) Uiso 1 1 d . . .
H40A H 0.8258 0.7959 0.1799 0.083 Uiso 1 1 calc R . .
H40B H 0.9499 0.7731 0.1267 0.083 Uiso 1 1 calc R . .
H40C H 0.9219 0.8558 0.1759 0.083 Uiso 1 1 calc R . .
C28 C 0.227(2) 0.8985(18) 0.9677(13) 0.066(7) Uiso 1 1 d . . .
H28A H 0.3178 0.8715 0.9746 0.099 Uiso 1 1 calc R . .
H28B H 0.1830 0.9018 1.0168 0.099 Uiso 1 1 calc R . .
H28C H 0.2041 0.9686 0.9333 0.099 Uiso 1 1 calc R . .
O1 O 0.5482(9) 1.0661(9) 0.5190(6) 0.026(3) Uiso 1 1 d . . .
C49 C 0.9777(16) 0.7474(15) 0.7309(10) 0.033(5) Uiso 1 1 d . . .
C53 C 0.7556(17) 0.6588(16) 0.9877(11) 0.039(5) Uiso 1 1 d . . .
C52 C 1.0049(16) 0.8504(14) 0.7059(10) 0.035(5) Uiso 1 1 d . . .
H52A H 0.9383 0.9038 0.6738 0.053 Uiso 1 1 calc R . .
H52B H 1.0852 0.8400 0.6774 0.053 Uiso 1 1 calc R . .
H52C H 1.0086 0.8733 0.7506 0.053 Uiso 1 1 calc R . .
C50 C 0.9715(18) 0.7090(17) 0.6617(11) 0.050(6) Uiso 1 1 d . . .
H50A H 0.9549 0.6429 0.6789 0.075 Uiso 1 1 calc R . .
H50B H 1.0514 0.6985 0.6328 0.075 Uiso 1 1 calc R . .
H50C H 0.9043 0.7614 0.6296 0.075 Uiso 1 1 calc R . .
C54 C 0.6277(19) 0.6813(18) 1.0280(13) 0.067(7) Uiso 1 1 d . . .
H54A H 0.6376 0.6543 1.0827 0.100 Uiso 1 1 calc R . .
H54B H 0.5795 0.6471 1.0114 0.100 Uiso 1 1 calc R . .
H54C H 0.5834 0.7569 1.0159 0.100 Uiso 1 1 calc R . .
C51 C 1.0927(17) 0.6637(16) 0.7758(11) 0.045(6) Uiso 1 1 d . . .
H51A H 1.1057 0.6874 0.8180 0.068 Uiso 1 1 calc R . .
H51B H 1.1675 0.6539 0.7420 0.068 Uiso 1 1 calc R . .
H51C H 1.0771 0.5973 0.7954 0.068 Uiso 1 1 calc R . .
C56 C 0.8410(19) 0.6873(18) 1.0261(12) 0.062(7) Uiso 1 1 d . . .
H56A H 0.8136 0.7634 1.0170 0.094 Uiso 1 1 calc R . .
H56B H 0.9268 0.6617 1.0056 0.094 Uiso 1 1 calc R . .
H56C H 0.8384 0.6553 1.0806 0.094 Uiso 1 1 calc R . .
C55 C 0.8054(19) 0.5428(17) 0.9899(12) 0.061(7) Uiso 1 1 d . . .
H55A H 0.8857 0.5266 0.9615 0.091 Uiso 1 1 calc R . .
H55B H 0.7455 0.5262 0.9671 0.091 Uiso 1 1 calc R . .
H55C H 0.8168 0.5013 1.0425 0.091 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
Nd1 O3 2.142(11) . ?
Nd1 O2 2.158(12) . ?
Nd1 O1 2.343(11) 2_676 ?
Nd1 O1 2.433(12) . ?
Nd1 O4 2.571(12) . ?
Nd1 C1 2.965(18) . ?
Nd1 Nd1 3.887(3) 2_676 ?
C6 C5 1.36(2) . ?
C6 C1 1.37(2) . ?
C1 O1 1.368(18) . ?
C1 C2 1.42(2) . ?
C2 C3 1.38(2) . ?
C2 C7 1.53(2) . ?
C11 C14 1.52(2) . ?
C11 C12 1.53(2) . ?
C11 C13 1.55(2) . ?
C11 C4 1.57(2) . ?
C16 C15 1.38(2) . ?
C16 C17 1.39(2) . ?
C16 C21 1.56(2) . ?
C33 C34 1.33(2) . ?
C33 C32 1.39(2) . ?
C17 C18 1.39(2) . ?
C20 C19 1.41(2) . ?
C20 C15 1.43(2) . ?
C5 C4 1.41(2) . ?
C35 C38 1.47(2) . ?
C35 C30 1.53(2) . ?
C35 C36 1.54(2) . ?
C35 C37 1.54(2) . ?
C3 C4 1.37(2) . ?
C15 O2 1.327(18) . ?
C34 C29 1.41(2) . ?
C19 C18 1.38(2) . ?
C31 C32 1.35(2) . ?
C31 C30 1.41(2) . ?
C32 C39 1.51(2) . ?
C18 C25 1.52(2) . ?
C30 C29 1.44(2) . ?
C29 O3 1.354(19) . ?
O4 C43 1.45(2) . ?
C9 C7 1.53(2) . ?
C10 C7 1.53(2) . ?
C45 C44 1.37(2) . ?
C45 C46 1.37(2) . ?
C7 C8 1.54(2) . ?
C47 C46 1.39(2) . ?
C47 C48 1.40(2) . ?
C25 C28 1.51(3) . ?
C25 C26 1.53(3) . ?
C25 C27 1.55(2) . ?
C23 C21 1.52(2) . ?
C21 C22 1.49(2) . ?
C21 C24 1.54(3) . ?
C44 C43 1.43(2) . ?
C44 C49 1.50(2) . ?
C41 C39 1.54(2) . ?
C39 C42 1.52(2) . ?
C39 C40 1.55(3) . ?
C46 C53 1.57(3) . ?
C43 C48 1.32(2) . ?
O1 Nd1 2.343(11) 2_676 ?
C49 C52 1.53(2) . ?
C49 C50 1.54(2) . ?
C49 C51 1.56(2) . ?
C53 C56 1.51(3) . ?
C53 C54 1.52(2) . ?
C53 C55 1.53(3) . ?

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
O3 Nd1 O2 113.6(4) . . ?
O3 Nd1 O1 92.6(4) . 2_676 ?
O2 Nd1 O1 95.3(4) . 2_676 ?
O3 Nd1 O1 115.3(4) . . ?
O2 Nd1 O1 129.6(4) . . ?
O1 Nd1 O1 71.1(4) 2_676 . ?
O3 Nd1 O4 99.1(4) . . ?
O2 Nd1 O4 93.4(4) . . ?
O1 Nd1 O4 161.3(4) 2_676 . ?
O1 Nd1 O4 90.7(4) . . ?
O3 Nd1 C1 129.9(5) . . ?
O2 Nd1 C1 115.1(4) . . ?
O1 Nd1 C1 94.2(5) 2_676 . ?
O1 Nd1 C1 27.1(4) . . ?
O4 Nd1 C1 67.1(4) . . ?
O3 Nd1 Nd1 107.1(3) . 2_676 ?
O2 Nd1 Nd1 117.1(3) . 2_676 ?
O1 Nd1 Nd1 36.3(3) 2_676 2_676 ?
O1 Nd1 Nd1 34.8(3) . 2_676 ?
O4 Nd1 Nd1 125.3(3) . 2_676 ?
C1 Nd1 Nd1 59.2(4) . 2_676 ?
C5 C6 C1 124.8(17) . . ?
O1 C1 C6 117.5(15) . . ?
O1 C1 C2 122.8(15) . . ?
C6 C1 C2 119.5(16) . . ?
O1 C1 Nd1 54.2(8) . . ?
C6 C1 Nd1 90.7(11) . . ?
C2 C1 Nd1 119.5(12) . . ?
C3 C2 C1 113.8(16) . . ?
C3 C2 C7 123.8(16) . . ?
C1 C2 C7 122.4(15) . . ?
C14 C11 C12 113.5(16) . . ?
C14 C11 C13 108.3(15) . . ?
C12 C11 C13 107.7(16) . . ?
C14 C11 C4 108.6(16) . . ?
C12 C11 C4 108.4(14) . . ?
C13 C11 C4 110.3(15) . . ?
C15 C16 C17 118.7(17) . . ?
C15 C16 C21 120.6(15) . . ?
C17 C16 C21 120.6(17) . . ?
C34 C33 C32 123.6(18) . . ?
C16 C17 C18 125.5(19) . . ?
C19 C20 C15 120.8(18) . . ?
C6 C5 C4 117.4(17) . . ?
C38 C35 C30 112.7(15) . . ?
C38 C35 C36 109.6(15) . . ?
C30 C35 C36 106.6(16) . . ?
C38 C35 C37 108.9(17) . . ?
C30 C35 C37 111.0(15) . . ?
C36 C35 C37 107.9(15) . . ?
C4 C3 C2 127.2(18) . . ?
O2 C15 C16 125.1(16) . . ?
O2 C15 C20 116.8(17) . . ?
C16 C15 C20 117.8(16) . . ?
C33 C34 C29 122.5(18) . . ?
C18 C19 C20 121.6(18) . . ?
C32 C31 C30 128.7(18) . . ?
C31 C32 C33 113.5(16) . . ?
C31 C32 C39 123.5(17) . . ?
C33 C32 C39 122.9(17) . . ?
C3 C4 C5 117.1(17) . . ?
C3 C4 C11 120.5(16) . . ?
C5 C4 C11 122.5(16) . . ?
C19 C18 C17 115.4(18) . . ?
C19 C18 C25 119.4(17) . . ?
C17 C18 C25 125.1(19) . . ?
C31 C30 C29 114.1(17) . . ?
C31 C30 C35 123.8(16) . . ?
C29 C30 C35 122.1(15) . . ?
O3 C29 C34 118.9(16) . . ?
O3 C29 C30 123.4(16) . . ?
C34 C29 C30 117.6(16) . . ?
C15 O2 Nd1 150.6(11) . . ?
C43 O4 Nd1 126.6(9) . . ?
C29 O3 Nd1 153.6(12) . . ?
C44 C45 C46 127.6(18) . . ?
C10 C7 C2 112.5(15) . . ?
C10 C7 C9 107.7(15) . . ?
C2 C7 C9 108.2(14) . . ?
C10 C7 C8 108.1(14) . . ?
C2 C7 C8 111.7(15) . . ?
C9 C7 C8 108.5(15) . . ?
C46 C47 C48 118.1(17) . . ?
C28 C25 C18 111.4(16) . . ?
C28 C25 C26 107.2(17) . . ?
C18 C25 C26 112.9(16) . . ?
C28 C25 C27 107.7(16) . . ?
C18 C25 C27 110.8(16) . . ?
C26 C25 C27 106.6(16) . . ?
C22 C21 C23 109.5(15) . . ?
C22 C21 C24 107.1(17) . . ?
C23 C21 C24 108.4(16) . . ?
C22 C21 C16 110.3(15) . . ?
C23 C21 C16 110.3(15) . . ?
C24 C21 C16 111.2(15) . . ?
C45 C44 C43 111.1(15) . . ?
C45 C44 C49 126.6(17) . . ?
C43 C44 C49 122.3(17) . . ?
C32 C39 C42 114.4(16) . . ?
C32 C39 C41 110.6(15) . . ?
C42 C39 C41 107.8(14) . . ?
C32 C39 C40 110.2(15) . . ?
C42 C39 C40 106.0(16) . . ?
C41 C39 C40 107.6(15) . . ?
C45 C46 C47 117.6(18) . . ?
C45 C46 C53 120.9(16) . . ?
C47 C46 C53 121.5(16) . . ?
C48 C43 C44 124.5(17) . . ?
C48 C43 O4 116.1(15) . . ?
C44 C43 O4 119.4(14) . . ?
C43 C48 C47 121.1(18) . . ?
C1 O1 Nd1 137.4(10) . 2_676 ?
C1 O1 Nd1 98.7(10) . . ?
Nd1 O1 Nd1 108.9(4) 2_676 . ?
C44 C49 C52 110.4(14) . . ?
C44 C49 C50 112.3(15) . . ?
C52 C49 C50 110.8(16) . . ?
C44 C49 C51 110.3(16) . . ?
C52 C49 C51 106.7(15) . . ?
C50 C49 C51 106.1(15) . . ?
C56 C53 C54 109.9(17) . . ?
C56 C53 C55 111.5(17) . . ?
C54 C53 C55 107.4(17) . . ?
C56 C53 C46 109.5(17) . . ?
C54 C53 C46 111.7(16) . . ?
C55 C53 C46 106.8(15) . . ?

_diffrn_measured_fraction_theta_max 0.803
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.803
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.179