# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
#TrackingRef '902442.cif'

_audit_creation_date             2013-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '2(C24 H44.6 N), 2(C60 H44.5 Dy O8)'
_chemical_formula_sum            'C168 H178.20 Dy2 N2 O16'
_chemical_formula_weight         2806.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H30 N1 O5 Dy1'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5108(4)
_cell_length_b                   24.3839(9)
_cell_length_c                   18.6385(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.084(3)
_cell_angle_gamma                90.00
_cell_volume                     7245.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23305
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      28.3944
_cell_measurement_theta_min      2.8073
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59297
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.81
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega 1.00 87.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 77.0000 90.0000 86

#__ type_ start__ end____ width___ exp.time_
2 omega -32.00 -5.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 -38.0000 30.0000 27

#__ type_ start__ end____ width___ exp.time_
3 omega -39.00 -5.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 -57.0000 0.0000 34

#__ type_ start__ end____ width___ exp.time_
4 omega -31.00 24.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 8.7169 -38.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
5 omega -6.00 26.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 -116.0000 1.0000 32

#__ type_ start__ end____ width___ exp.time_
6 omega -36.00 2.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 38.0000 0.0000 38

#__ type_ start__ end____ width___ exp.time_
7 omega 35.00 64.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 38.0000 0.0000 29

#__ type_ start__ end____ width___ exp.time_
8 omega -28.00 12.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 57.0000 -60.0000 40

#__ type_ start__ end____ width___ exp.time_
9 omega -19.00 6.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -9.4981 -99.0000 60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0291250000
_diffrn_orient_matrix_UB_12      -0.0201550000
_diffrn_orient_matrix_UB_13      0.0050160000
_diffrn_orient_matrix_UB_21      -0.0229829000
_diffrn_orient_matrix_UB_22      0.0204868000
_diffrn_orient_matrix_UB_23      0.0131637000
_diffrn_orient_matrix_UB_31      -0.0245445000
_diffrn_orient_matrix_UB_32      0.0046113000
_diffrn_orient_matrix_UB_33      -0.0367795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10354
_reflns_number_total             12776
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         12776
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0318P)²+35.8813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
N1 N 0.7722(2) 0.2882(2) 0.4646(2) 0.0365(12) Uani 1 1 d D D .
Dy1 Dy 0.502989(15) 0.261667(15) 0.218849(14) 0.03866(12) Uani 1 1 d . . .
O5 O 0.3732(2) 0.2205(2) 0.2079(2) 0.0469(12) Uani 1 1 d . . .
O8 O 0.3996(2) 0.3263(2) 0.1728(2) 0.0434(11) Uani 1 1 d . . .
O4 O 0.4675(2) 0.2917(2) 0.3267(2) 0.0448(12) Uani 1 1 d . . .
O3 O 0.5746(2) 0.3438(2) 0.2581(2) 0.0428(11) Uani 1 1 d . . .
O1 O 0.5445(2) 0.1861(2) 0.2968(2) 0.0477(12) Uani 1 1 d . . .
O2 O 0.6467(2) 0.2477(2) 0.2351(2) 0.0443(12) Uani 1 1 d . . .
O6 O 0.4950(2) 0.1861(2) 0.1375(2) 0.0497(12) Uani 1 1 d . C .
O7 O 0.5283(2) 0.2913(2) 0.1078(2) 0.0461(12) Uani 1 1 d . C .
C2 C 0.2876(4) 0.3869(3) 0.1466(4) 0.0486(19) Uani 1 1 d . . .
C3 C 0.2029(4) 0.3948(3) 0.1087(4) 0.0528(19) Uani 1 1 d . . .
H3 H 0.1649 0.3648 0.1021 0.063 Uiso 1 1 calc R . .
C4 C 0.1750(5) 0.4451(4) 0.0813(6) 0.080(3) Uani 1 1 d . . .
H4 H 0.1176 0.4495 0.0557 0.096 Uiso 1 1 calc R . .
C5 C 0.2278(5) 0.4894(4) 0.0898(7) 0.104(4) Uani 1 1 d . . .
H5 H 0.2078 0.5243 0.0703 0.125 Uiso 1 1 calc R . .
C6 C 0.3122(5) 0.4817(4) 0.1280(6) 0.095(3) Uani 1 1 d . . .
H6 H 0.3500 0.5118 0.1351 0.114 Uiso 1 1 calc R . .
C7 C 0.3406(4) 0.4315(4) 0.1551(5) 0.066(2) Uani 1 1 d . . .
H7 H 0.3981 0.4271 0.1804 0.080 Uiso 1 1 calc R . .
C8 C 0.3229(3) 0.3323(3) 0.1714(3) 0.0452(18) Uani 1 1 d . . .
C9 C 0.2727(3) 0.2908(3) 0.1896(3) 0.0466(19) Uani 1 1 d . . .
H9 H 0.2170 0.2997 0.1908 0.056 Uiso 1 1 calc R . .
C10 C 0.3003(3) 0.2375(4) 0.2059(3) 0.051(2) Uani 1 1 d . . .
C14 C 0.1029(4) 0.1470(3) 0.1924(4) 0.035(2) Uani 0.70 1 d PD A 1
H14 H 0.0441 0.1491 0.1713 0.043 Uiso 0.70 1 calc PR A 1
C15 C 0.1374(4) 0.1001(3) 0.2299(5) 0.043(2) Uani 0.70 1 d PD A 1
H15 H 0.1022 0.0706 0.2362 0.051 Uiso 0.70 1 calc PR A 1
C16 C 0.2240(5) 0.0962(4) 0.2585(8) 0.045(3) Uani 0.70 1 d PD A 1
H16 H 0.2481 0.0635 0.2825 0.054 Uiso 0.70 1 calc PR A 1
C19 C 0.1534(4) 0.1909(3) 0.1854(4) 0.0288(19) Uani 0.70 1 d PD A 1
H19 H 0.1290 0.2233 0.1607 0.035 Uiso 0.70 1 calc PR A 1
C18 C 0.2400(4) 0.1876(4) 0.2145(6) 0.025(3) Uani 0.70 1 d PD A 1
C17 C 0.2751(6) 0.1403(5) 0.2518(9) 0.036(3) Uani 0.70 1 d PD A 1
H17 H 0.3340 0.1381 0.2728 0.043 Uiso 0.70 1 calc PR A 1
C19' C 0.1237(12) 0.1970(7) 0.2828(14) 0.064(8) Uani 0.30 1 d PD A 2
H19' H 0.0774 0.2101 0.2992 0.077 Uiso 0.30 1 calc PR A 2
C16' C 0.2608(14) 0.1588(8) 0.2372(19) 0.030(8) Uani 0.30 1 d PD A 2
H16' H 0.3075 0.1458 0.2212 0.035 Uiso 0.30 1 calc PR A 2
C17' C 0.2445(11) 0.2148(8) 0.2334(13) 0.035(6) Uani 0.30 1 d PD A 2
C18' C 0.1756(10) 0.2325(7) 0.2570(12) 0.042(5) Uani 0.30 1 d PD A 2
H18' H 0.1635 0.2706 0.2553 0.051 Uiso 0.30 1 calc PR A 2
C14' C 0.1427(12) 0.1414(8) 0.2834(15) 0.063(7) Uani 0.30 1 d PD A 2
H14' H 0.1065 0.1161 0.2985 0.076 Uiso 0.30 1 calc PR A 2
C15' C 0.2122(14) 0.1210(7) 0.2631(17) 0.039(7) Uani 0.30 1 d PD A 2
H15' H 0.2259 0.0831 0.2669 0.047 Uiso 0.30 1 calc PR A 2
C22 C 0.6168(5) 0.4341(3) 0.2937(3) 0.056(2) Uani 1 1 d D . .
C23 C 0.6295(8) 0.4824(4) 0.3328(7) 0.054(4) Uiso 0.50 1 d PD B 1
H23 H 0.5935 0.4883 0.3643 0.065 Uiso 0.50 1 calc PR B 1
C24 C 0.6866(9) 0.5236(6) 0.3331(9) 0.074(5) Uiso 0.50 1 d PD B 1
H24 H 0.6866 0.5576 0.3579 0.088 Uiso 0.50 1 calc PR B 1
C25 C 0.7433(8) 0.5102(5) 0.2938(8) 0.061(4) Uiso 0.50 1 d PD B 1
H25 H 0.7841 0.5375 0.2928 0.073 Uiso 0.50 1 calc PR B 1
C26 C 0.7495(8) 0.4628(5) 0.2558(8) 0.049(4) Uiso 0.50 1 d PD B 1
H26A H 0.8057 0.4465 0.2759 0.058 Uiso 0.50 1 calc PR B 1
H26B H 0.7434 0.4717 0.2028 0.058 Uiso 0.50 1 calc PR B 1
C27 C 0.6861(17) 0.4237(8) 0.262(2) 0.059(11) Uiso 0.50 1 d PD B 1
H27 H 0.6902 0.3879 0.2427 0.071 Uiso 0.50 1 calc PR B 1
C23' C 0.5805(7) 0.4836(4) 0.3075(7) 0.044(3) Uiso 0.50 1 d PD B 2
H23' H 0.5280 0.4850 0.3195 0.053 Uiso 0.50 1 calc PR B 2
C24' C 0.6262(8) 0.5303(5) 0.3026(8) 0.063(4) Uiso 0.50 1 d PD B 2
H24' H 0.6047 0.5646 0.3133 0.076 Uiso 0.50 1 calc PR B 2
C25' C 0.7015(8) 0.5302(4) 0.2828(9) 0.067(4) Uiso 0.50 1 d PD B 2
H25' H 0.7321 0.5629 0.2809 0.081 Uiso 0.50 1 calc PR B 2
C26' C 0.7294(8) 0.4795(5) 0.2659(9) 0.051(4) Uiso 0.50 1 d PD B 2
H26' H 0.7820 0.4778 0.2542 0.061 Uiso 0.50 1 calc PR B 2
C27' C 0.6849(12) 0.4307(6) 0.2650(17) 0.042(8) Uiso 0.50 1 d PD B 2
H27' H 0.7008 0.3974 0.2458 0.050 Uiso 0.50 1 calc PR B 2
C28 C 0.5660(4) 0.3838(3) 0.2976(3) 0.0432(17) Uani 1 1 d . B .
C29 C 0.5146(4) 0.3833(3) 0.3470(3) 0.0429(16) Uani 1 1 d . . .
H29 H 0.5096 0.4161 0.3730 0.051 Uiso 1 1 calc R B .
C30 C 0.4706(3) 0.3372(3) 0.3597(3) 0.0385(16) Uani 1 1 d . B .
C33 C 0.4211(4) 0.3404(3) 0.4173(3) 0.0416(16) Uani 1 1 d . . .
C34 C 0.4485(4) 0.3717(3) 0.4815(3) 0.0461(17) Uani 1 1 d . B .
H34 H 0.4995 0.3916 0.4901 0.055 Uiso 1 1 calc R . .
C35 C 0.4010(4) 0.3735(4) 0.5326(4) 0.059(2) Uani 1 1 d . . .
H35 H 0.4191 0.3954 0.5759 0.071 Uiso 1 1 calc R B .
C36 C 0.3279(5) 0.3439(4) 0.5215(4) 0.071(3) Uani 1 1 d . B .
H36 H 0.2960 0.3453 0.5572 0.085 Uiso 1 1 calc R . .
C37 C 0.3011(4) 0.3122(4) 0.4584(4) 0.067(2) Uani 1 1 d . . .
H37 H 0.2506 0.2917 0.4505 0.080 Uiso 1 1 calc R B .
C38 C 0.3477(4) 0.3105(3) 0.4066(3) 0.0510(19) Uani 1 1 d . B .
H38 H 0.3292 0.2885 0.3633 0.061 Uiso 1 1 calc R . .
C39 C 0.7749(4) 0.2122(4) 0.2259(3) 0.057(2) Uani 1 1 d . . .
C40 C 0.8439(4) 0.1800(5) 0.2558(4) 0.082(3) Uani 1 1 d . . .
H40 H 0.8398 0.1498 0.2868 0.098 Uiso 1 1 calc R . .
C41 C 0.9210(6) 0.1924(4) 0.2398(5) 0.075(2) Uiso 1 1 d . . .
H41 H 0.9696 0.1719 0.2630 0.090 Uiso 1 1 calc R . .
C42 C 0.9270(6) 0.2335(4) 0.1914(5) 0.070(2) Uiso 1 1 d . . .
H42 H 0.9790 0.2412 0.1806 0.084 Uiso 1 1 calc R . .
C43 C 0.8572(4) 0.2630(4) 0.1592(4) 0.076(3) Uani 1 1 d . . .
H43 H 0.8594 0.2903 0.1234 0.091 Uiso 1 1 calc R . .
C44 C 0.7824(4) 0.2534(4) 0.1784(4) 0.062(2) Uani 1 1 d . . .
H44 H 0.7353 0.2761 0.1579 0.074 Uiso 1 1 calc R . .
C45 C 0.6924(3) 0.2056(3) 0.2461(3) 0.0463(19) Uani 1 1 d . . .
C46 C 0.6722(4) 0.1565(3) 0.2755(3) 0.049(2) Uani 1 1 d . . .
H46 H 0.7100 0.1265 0.2797 0.058 Uiso 1 1 calc R . .
C47 C 0.5988(3) 0.1488(3) 0.2993(3) 0.0424(17) Uani 1 1 d . . .
C48 C 0.5811(4) 0.0951(3) 0.3284(3) 0.0495(19) Uani 1 1 d . . .
C49 C 0.6387(6) 0.0550(5) 0.3552(6) 0.090(3) Uani 1 1 d . . .
H49 H 0.6959 0.0615 0.3568 0.107 Uiso 1 1 calc R . .
C50 C 0.6168(7) 0.0055(5) 0.3796(6) 0.103(4) Uani 1 1 d . . .
H50 H 0.6596 -0.0207 0.3984 0.123 Uiso 1 1 calc R . .
C51 C 0.5372(6) -0.0076(4) 0.3783(5) 0.079(3) Uani 1 1 d . . .
H51 H 0.5225 -0.0415 0.3966 0.095 Uiso 1 1 calc R . .
C52 C 0.5011(8) 0.0826(5) 0.3261(7) 0.112(4) Uiso 1 1 d . . .
H52 H 0.4583 0.1091 0.3086 0.134 Uiso 1 1 calc R . .
C53 C 0.4801(9) 0.0313(6) 0.3488(7) 0.128(4) Uiso 1 1 d . . .
H53 H 0.4225 0.0233 0.3433 0.153 Uiso 1 1 calc R . .
C55 C 0.6001(5) 0.3019(3) 0.0148(4) 0.037(2) Uani 0.70 1 d PD C 1
C56 C 0.6259(6) 0.3541(4) 0.0406(5) 0.046(3) Uani 0.70 1 d PD C 1
H56 H 0.6194 0.3657 0.0874 0.056 Uiso 0.70 1 calc PR C 1
C57 C 0.6610(6) 0.3893(4) -0.0010(5) 0.055(3) Uani 0.70 1 d PD C 1
H57 H 0.6798 0.4247 0.0175 0.066 Uiso 0.70 1 calc PR C 1
C58 C 0.6687(7) 0.3725(4) -0.0702(5) 0.063(4) Uani 0.70 1 d PD C 1
H58 H 0.6914 0.3969 -0.0996 0.075 Uiso 0.70 1 calc PR C 1
C59 C 0.6434(5) 0.3207(4) -0.0965(4) 0.052(3) Uani 0.70 1 d PD C 1
H59 H 0.6506 0.3089 -0.1431 0.062 Uiso 0.70 1 calc PR C 1
C60 C 0.6076(5) 0.2859(4) -0.0546(4) 0.044(2) Uani 0.70 1 d PD C 1
H60 H 0.5881 0.2508 -0.0735 0.053 Uiso 0.70 1 calc PR C 1
C55' C 0.6233(14) 0.3228(8) 0.0444(11) 0.033(6) Uiso 0.30 1 d PD C 2
C56' C 0.6374(12) 0.3721(7) 0.0829(12) 0.043(6) Uani 0.30 1 d PD C 2
H56' H 0.6106 0.3782 0.1214 0.052 Uiso 0.30 1 calc PR C 2
C57' C 0.6892(13) 0.4127(8) 0.0674(11) 0.066(8) Uani 0.30 1 d PD C 2
H57' H 0.6998 0.4455 0.0957 0.079 Uiso 0.30 1 calc PR C 2
C58' C 0.7247(15) 0.4033(9) 0.0088(11) 0.070(8) Uani 0.30 1 d PD C 2
H58' H 0.7623 0.4298 -0.0014 0.084 Uiso 0.30 1 calc PR C 2
C59' C 0.7075(16) 0.3569(9) -0.0354(13) 0.050(6) Uani 0.30 1 d PD C 2
H59' H 0.7269 0.3532 -0.0789 0.060 Uiso 0.30 1 calc PR C 2
C60' C 0.6606(13) 0.3160(7) -0.0135(10) 0.059(7) Uani 0.30 1 d PD C 2
H60' H 0.6538 0.2819 -0.0392 0.070 Uiso 0.30 1 calc PR C 2
C61 C 0.5663(4) 0.2684(4) 0.0649(3) 0.055(2) Uani 1 1 d . . .
C62 C 0.5759(4) 0.2129(4) 0.0576(3) 0.058(2) Uani 1 1 d . C .
H62 H 0.6082 0.2005 0.0254 0.069 Uiso 1 1 calc R . .
C63 C 0.5406(3) 0.1735(4) 0.0950(3) 0.054(2) Uani 1 1 d . . .
C67 C 0.5542(4) 0.1130(4) 0.0866(4) 0.064(3) Uani 1 1 d . C .
C68 C 0.6064(5) 0.0914(5) 0.0441(5) 0.085(3) Uani 1 1 d . . .
H68 H 0.6340 0.1152 0.0178 0.102 Uiso 1 1 calc R C .
C69 C 0.6167(8) 0.0350(6) 0.0412(6) 0.119(5) Uani 1 1 d . C .
H69 H 0.6498 0.0202 0.0110 0.143 Uiso 1 1 calc R . .
C70 C 0.5807(10) 0.0010(6) 0.0804(8) 0.146(6) Uani 1 1 d . . .
H70 H 0.5909 -0.0373 0.0797 0.175 Uiso 1 1 calc R C .
C71 C 0.5296(8) 0.0208(5) 0.1214(6) 0.114(4) Uani 1 1 d . C .
H71 H 0.5030 -0.0037 0.1478 0.136 Uiso 1 1 calc R . .
C72 C 0.5167(6) 0.0764(4) 0.1242(4) 0.078(3) Uani 1 1 d . . .
H72 H 0.4810 0.0899 0.1528 0.094 Uiso 1 1 calc R C .
C3A C 0.8281(3) 0.2407(3) 0.5015(3) 0.0401(15) Uani 1 1 d D . .
C3B C 0.8489(6) 0.1984(4) 0.4481(5) 0.043(4) Uani 0.60 1 d PD D 1
H3BA H 0.7996 0.1936 0.4051 0.052 Uiso 0.60 1 calc PR D 1
H3BB H 0.8959 0.2122 0.4293 0.052 Uiso 0.60 1 calc PR D 1
C3D C 0.8973(7) 0.1047(5) 0.4335(5) 0.075(6) Uani 0.60 1 d PD D 1
H3DA H 0.8492 0.1002 0.3893 0.090 Uiso 0.60 1 calc PR D 1
H3DB H 0.9440 0.1210 0.4165 0.090 Uiso 0.60 1 calc PR D 1
C3E C 0.9233(8) 0.0501(4) 0.4651(6) 0.051(3) Uani 0.60 1 d PD D 1
H3EA H 0.8755 0.0320 0.4783 0.061 Uiso 0.60 1 calc PR D 1
H3EB H 0.9692 0.0542 0.5111 0.061 Uiso 0.60 1 calc PR D 1
C3F C 0.9530(11) 0.0150(7) 0.4102(9) 0.102(6) Uiso 0.60 1 d PD D 1
H3FA H 0.9722 -0.0206 0.4330 0.153 Uiso 0.60 1 calc PR D 1
H3FB H 0.9994 0.0334 0.3962 0.153 Uiso 0.60 1 calc PR D 1
H3FC H 0.9067 0.0093 0.3658 0.153 Uiso 0.60 1 calc PR D 1
C3D' C 0.8643(15) 0.0907(10) 0.4420(13) 0.064(7) Uiso 0.40 1 d P D 2
H3D' H 0.8190 0.0654 0.4322 0.076 Uiso 0.40 1 calc PR D 2
C3B' C 0.8090(13) 0.1886(5) 0.4540(10) 0.070(7) Uani 0.40 1 d PD D 2
H3BC H 0.7518 0.1756 0.4525 0.084 Uiso 0.40 1 calc PR D 2
H3BD H 0.8109 0.1970 0.4025 0.084 Uiso 0.40 1 calc PR D 2
C3E' C 0.9625(10) 0.0864(9) 0.4115(9) 0.058(5) Uani 0.40 1 d PD D 2
H3E' H 1.0071 0.1117 0.4284 0.070 Uiso 0.40 1 calc PR D 2
C3F' C 0.9677(11) 0.0404(8) 0.3582(11) 0.076(8) Uani 0.40 1 d PD D 2
H3FD H 1.0189 0.0446 0.3414 0.114 Uiso 0.40 1 calc PR D 2
H3FE H 0.9187 0.0419 0.3153 0.114 Uiso 0.40 1 calc PR D 2
H3FF H 0.9690 0.0051 0.3835 0.114 Uiso 0.40 1 calc PR D 2
C3C C 0.8728(4) 0.1436(3) 0.4860(3) 0.0502(18) Uani 1 1 d D . .
C4A C 0.6814(3) 0.2689(3) 0.4383(3) 0.0445(17) Uani 1 1 d D . .
H4AA H 0.6798 0.2349 0.4089 0.053 Uiso 1 1 calc R D .
H4AB H 0.6487 0.2972 0.4047 0.053 Uiso 1 1 calc R . .
C4B C 0.6385(3) 0.2578(3) 0.5003(3) 0.0422(16) Uani 1 1 d D D .
H4BA H 0.6804 0.2443 0.5450 0.051 Uiso 1 1 calc R . .
H4BB H 0.6142 0.2922 0.5135 0.051 Uiso 1 1 calc R . .
C4C C 0.5692(4) 0.2150(3) 0.4751(3) 0.0502(18) Uani 1 1 d D . .
H4CA H 0.5949 0.1796 0.4674 0.060 Uiso 1 1 calc R D .
H4CB H 0.5318 0.2265 0.4268 0.060 Uiso 1 1 calc R . .
C4D C 0.5167(4) 0.2069(3) 0.5310(4) 0.063(2) Uani 1 1 d D D .
H4DA H 0.4792 0.2390 0.5286 0.075 Uiso 1 1 calc R . .
H4DB H 0.5546 0.2054 0.5818 0.075 Uiso 1 1 calc R . .
C4E C 0.4623(5) 0.1535(4) 0.5165(5) 0.103(4) Uani 1 1 d D . .
H4EA H 0.4971 0.1220 0.5094 0.124 Uiso 1 1 calc R D .
H4EB H 0.4395 0.1457 0.5596 0.124 Uiso 1 1 calc R . .
C4F C 0.3920(6) 0.1623(6) 0.4481(7) 0.148(6) Uani 1 1 d D D .
H4FA H 0.3571 0.1293 0.4379 0.223 Uiso 1 1 calc R . .
H4FB H 0.4153 0.1699 0.4058 0.223 Uiso 1 1 calc R . .
H4FC H 0.3578 0.1935 0.4559 0.223 Uiso 1 1 calc R . .
C1A C 0.7818(3) 0.3336(2) 0.5216(3) 0.0412(16) Uani 1 1 d D . .
H1AA H 0.8421 0.3430 0.5395 0.049 Uiso 1 1 calc R D .
H1AB H 0.7635 0.3196 0.5647 0.049 Uiso 1 1 calc R . .
C1B C 0.7332(4) 0.3858(3) 0.4940(4) 0.0551(19) Uani 1 1 d D D .
H1BA H 0.6756 0.3762 0.4652 0.066 Uiso 1 1 calc R . .
H1BB H 0.7608 0.4057 0.4606 0.066 Uiso 1 1 calc R . .
C1C C 0.7288(5) 0.4229(3) 0.5594(4) 0.070(2) Uani 1 1 d D . .
C2A C 0.7959(3) 0.3085(3) 0.3955(3) 0.0428(17) Uani 1 1 d D . .
H2AA H 0.7850 0.2787 0.3581 0.051 Uiso 1 1 calc R D .
H2AB H 0.7589 0.3396 0.3743 0.051 Uiso 1 1 calc R . .
C2B C 0.8865(3) 0.3267(4) 0.4087(3) 0.059(2) Uani 1 1 d D D .
H2BA H 0.9244 0.2960 0.4302 0.071 Uiso 1 1 calc R . .
H2BB H 0.8978 0.3575 0.4447 0.071 Uiso 1 1 calc R . .
C2C C 0.9038(4) 0.3450(4) 0.3358(3) 0.064(2) Uani 1 1 d D . .
H2CA H 0.8875 0.3151 0.2989 0.077 Uiso 1 1 calc R D .
H2CB H 0.8683 0.3772 0.3166 0.077 Uiso 1 1 calc R . .
C2D C 0.9946(4) 0.3597(4) 0.3435(4) 0.084(3) Uani 1 1 d D D .
H2DA H 1.0301 0.3276 0.3632 0.101 Uiso 1 1 calc R . .
H2DB H 1.0107 0.3899 0.3801 0.101 Uiso 1 1 calc R . .
C2E C 1.0117(5) 0.3775(5) 0.2704(5) 0.100(4) Uani 1 1 d D . .
H2EA H 0.9963 0.3471 0.2342 0.120 Uiso 1 1 calc R D .
H2EB H 0.9754 0.4092 0.2504 0.120 Uiso 1 1 calc R . .
C2F C 1.1025(6) 0.3933(6) 0.2779(8) 0.137(5) Uiso 1 1 d D D .
H2FA H 1.1095 0.4039 0.2291 0.206 Uiso 1 1 calc R . .
H2FB H 1.1389 0.3619 0.2969 0.206 Uiso 1 1 calc R . .
H2FC H 1.1177 0.4242 0.3123 0.206 Uiso 1 1 calc R . .
C1D C 0.6677(8) 0.4717(4) 0.5294(5) 0.067(3) Uiso 0.70 1 d PD D 1
H1DA H 0.6105 0.4587 0.5047 0.080 Uiso 0.70 1 calc PR D 1
H1DB H 0.6885 0.4951 0.4947 0.080 Uiso 0.70 1 calc PR D 1
C1D' C 0.7126(15) 0.4841(5) 0.5471(11) 0.050(6) Uiso 0.30 1 d PD D 2
C1E' C 0.6708(15) 0.5029(10) 0.6058(10) 0.055(6) Uiso 0.30 1 d PD D 1
H1EA H 0.7248 0.4954 0.6426 0.065 Uiso 0.30 1 calc PR D 1
H1EB H 0.6658 0.5430 0.5973 0.065 Uiso 0.30 1 calc PR D 1
C1F' C 0.5975(15) 0.4822(12) 0.6353(15) 0.069(7) Uiso 0.30 1 d PD D 1
H1FA H 0.5985 0.5009 0.6821 0.103 Uiso 0.30 1 calc PR D 1
H1FB H 0.6031 0.4426 0.6439 0.103 Uiso 0.30 1 calc PR D 1
H1FC H 0.5443 0.4900 0.5987 0.103 Uiso 0.30 1 calc PR D 1
C1F C 0.7058(9) 0.5297(7) 0.6342(9) 0.104(5) Uiso 0.70 1 d PD D 2
H1FD H 0.6887 0.5504 0.6729 0.157 Uiso 0.70 1 calc PR D 2
H1FE H 0.7316 0.5547 0.6054 0.157 Uiso 0.70 1 calc PR D 2
H1FF H 0.7463 0.5014 0.6572 0.157 Uiso 0.70 1 calc PR D 2
C1E C 0.6287(10) 0.5027(8) 0.5826(9) 0.123(7) Uiso 0.70 1 d PD D 2
H1EC H 0.5870 0.5278 0.5515 0.148 Uiso 0.70 1 calc PR D 2
H1ED H 0.6027 0.4726 0.6046 0.148 Uiso 0.70 1 calc PR D 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
N1 C3A 1.527(6) . ?
N1 C4A 1.524(6) . ?
N1 C1A 1.515(6) . ?
N1 C2A 1.523(6) . ?
Dy1 O5 2.327(4) . ?
Dy1 O8 2.317(4) . ?
Dy1 O4 2.351(4) . ?
Dy1 O3 2.343(5) . ?
Dy1 O1 2.336(5) . ?
Dy1 O2 2.338(4) . ?
Dy1 O6 2.367(4) . ?
Dy1 O7 2.331(4) . ?
O5 C10 1.265(7) . ?
O8 C8 1.268(6) . ?
O4 C30 1.265(8) . ?
O3 C28 1.252(8) . ?
O1 C47 1.269(7) . ?
O2 C45 1.258(8) . ?
O6 C63 1.265(7) . ?
O7 C61 1.268(8) . ?
C2 C3 1.407(8) . ?
C2 C7 1.378(10) . ?
C2 C8 1.479(10) . ?
C3 C4 1.361(11) . ?
C4 C5 1.373(12) . ?
C5 C6 1.404(12) . ?
C6 C7 1.359(13) . ?
C8 C9 1.405(10) . ?
C9 C10 1.384(10) . ?
C10 C18 1.607(11) . ?
C10 C17' 1.290(16) . ?
C14 C15 1.385(7) . ?
C14 C19 1.382(7) . ?
C15 C16 1.392(7) . ?
C16 C17 1.392(7) . ?
C19 C18 1.394(7) . ?
C18 C17 1.393(7) . ?
C19' C18' 1.388(8) . ?
C19' C14' 1.392(8) . ?
C16' C17' 1.390(8) . ?
C16' C15' 1.389(8) . ?
C17' C18' 1.390(8) . ?
C14' C15' 1.390(8) . ?
C22 C23 1.372(8) . ?
C22 C27 1.445(19) . ?
C22 C23' 1.401(8) . ?
C22 C27' 1.368(8) . ?
C22 C28 1.499(10) . ?
C23 C24 1.375(8) . ?
C24 C25 1.370(8) . ?
C25 C26 1.373(8) . ?
C26 C27 1.44(2) . ?
C23' C24' 1.383(8) . ?
C24' C25' 1.385(8) . ?
C25' C26' 1.383(8) . ?
C26' C27' 1.398(17) . ?
C28 C29 1.406(8) . ?
C29 C30 1.392(9) . ?
C30 C33 1.509(8) . ?
C33 C34 1.391(9) . ?
C33 C38 1.384(9) . ?
C34 C35 1.383(8) . ?
C35 C36 1.374(11) . ?
C36 C37 1.382(11) . ?
C37 C38 1.383(9) . ?
C39 C40 1.376(10) . ?
C39 C44 1.366(11) . ?
C39 C45 1.513(8) . ?
C40 C41 1.414(11) . ?
C41 C42 1.368(12) . ?
C42 C43 1.358(11) . ?
C43 C44 1.392(9) . ?
C45 C46 1.394(10) . ?
C46 C47 1.406(8) . ?
C47 C48 1.476(10) . ?
C48 C49 1.365(11) . ?
C48 C52 1.346(13) . ?
C49 C50 1.372(14) . ?
C50 C51 1.345(13) . ?
C51 C53 1.350(15) . ?
C52 C53 1.393(16) . ?
C55 C56 1.388(7) . ?
C55 C60 1.387(7) . ?
C55 C61 1.456(10) . ?
C56 C57 1.382(7) . ?
C57 C58 1.390(7) . ?
C58 C59 1.381(7) . ?
C59 C60 1.385(7) . ?
C55' C56' 1.386(8) . ?
C55' C60' 1.384(8) . ?
C55' C61 1.725(19) . ?
C56' C57' 1.386(8) . ?
C57' C58' 1.385(8) . ?
C58' C59' 1.387(8) . ?
C59' C60' 1.388(8) . ?
C61 C62 1.375(11) . ?
C62 C63 1.400(11) . ?
C63 C67 1.506(12) . ?
C67 C68 1.416(9) . ?
C67 C72 1.378(13) . ?
C68 C69 1.390(16) . ?
C69 C70 1.341(18) . ?
C70 C71 1.365(15) . ?
C71 C72 1.375(14) . ?
C3A C3B 1.532(8) . ?
C3A C3B' 1.534(10) . ?
C3B C3C 1.516(9) . ?
C3D C3E 1.473(9) . ?
C3D C3C 1.492(8) . ?
C3E C3F 1.511(9) . ?
C3D' C3E' 1.85(3) . ?
C3D' C3C 1.52(2) . ?
C3B' C3C 1.531(9) . ?
C3E' C3F' 1.515(10) . ?
C4A C4B 1.528(6) . ?
C4B C4C 1.528(7) . ?
C4C C4D 1.532(7) . ?
C4D C4E 1.565(8) . ?
C4E C4F 1.499(8) . ?
C1A C1B 1.520(7) . ?
C1B C1C 1.535(7) . ?
C1C C1D 1.566(8) . ?
C1C C1D' 1.523(10) . ?
C2A C2B 1.519(6) . ?
C2B C2C 1.525(6) . ?
C2C C2D 1.511(7) . ?
C2D C2E 1.525(7) . ?
C2E C2F 1.518(8) . ?
C1D C1E' 1.604(10) . ?
C1D' C1F 1.99(2) . ?
C1D' C1E 1.744(19) . ?
C1E' C1F' 1.538(10) . ?
C1F C1E 1.530(10) . ?

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
C4A N1 C3A 109.9(5) . . ?
C1A N1 C3A 107.3(4) . . ?
C1A N1 C4A 111.5(4) . . ?
C1A N1 C2A 110.6(5) . . ?
C2A N1 C3A 111.6(4) . . ?
C2A N1 C4A 106.0(4) . . ?
O5 Dy1 O4 77.33(14) . . ?
O5 Dy1 O3 140.73(15) . . ?
O5 Dy1 O1 80.13(16) . . ?
O5 Dy1 O2 145.98(17) . . ?
O5 Dy1 O6 73.22(14) . . ?
O5 Dy1 O7 115.49(14) . . ?
O8 Dy1 O5 71.84(16) . . ?
O8 Dy1 O4 77.38(14) . . ?
O8 Dy1 O3 78.32(15) . . ?
O8 Dy1 O1 146.64(14) . . ?
O8 Dy1 O2 140.56(16) . . ?
O8 Dy1 O6 112.28(14) . . ?
O8 Dy1 O7 75.26(14) . . ?
O4 Dy1 O6 143.56(17) . . ?
O3 Dy1 O4 71.61(15) . . ?
O3 Dy1 O6 143.57(14) . . ?
O1 Dy1 O4 79.16(15) . . ?
O1 Dy1 O3 115.91(15) . . ?
O1 Dy1 O2 71.37(15) . . ?
O1 Dy1 O6 75.11(16) . . ?
O2 Dy1 O4 113.89(13) . . ?
O2 Dy1 O3 70.85(15) . . ?
O2 Dy1 O6 81.65(14) . . ?
O7 Dy1 O4 143.56(18) . . ?
O7 Dy1 O3 79.62(15) . . ?
O7 Dy1 O1 134.87(14) . . ?
O7 Dy1 O2 75.48(14) . . ?
O7 Dy1 O6 70.49(17) . . ?
C10 O5 Dy1 135.2(5) . . ?
C8 O8 Dy1 136.2(5) . . ?
C30 O4 Dy1 134.7(4) . . ?
C28 O3 Dy1 136.4(4) . . ?
C47 O1 Dy1 132.6(4) . . ?
C45 O2 Dy1 133.3(4) . . ?
C63 O6 Dy1 130.3(5) . . ?
C61 O7 Dy1 131.0(5) . . ?
C3 C2 C8 122.7(7) . . ?
C7 C2 C3 117.9(7) . . ?
C7 C2 C8 119.2(6) . . ?
C4 C3 C2 120.5(7) . . ?
C3 C4 C5 121.6(7) . . ?
C4 C5 C6 118.0(10) . . ?
C7 C6 C5 120.7(9) . . ?
C6 C7 C2 121.4(7) . . ?
O8 C8 C2 114.9(6) . . ?
O8 C8 C9 124.1(7) . . ?
C9 C8 C2 121.0(5) . . ?
C10 C9 C8 123.2(5) . . ?
O5 C10 C9 124.8(7) . . ?
O5 C10 C18 111.0(7) . . ?
O5 C10 C17' 128.4(11) . . ?
C9 C10 C18 123.8(5) . . ?
C17' C10 C9 105.2(10) . . ?
C17' C10 C18 27.1(9) . . ?
C19 C14 C15 120.6(7) . . ?
C14 C15 C16 119.7(7) . . ?
C17 C16 C15 120.0(8) . . ?
C14 C19 C18 120.1(7) . . ?
C19 C18 C10 121.1(7) . . ?
C17 C18 C10 119.3(7) . . ?
C17 C18 C19 119.6(7) . . ?
C16 C17 C18 120.0(8) . . ?
C18' C19' C14' 116.9(16) . . ?
C15' C16' C17' 123.1(16) . . ?
C10 C17' C16' 107.0(14) . . ?
C10 C17' C18' 136.1(16) . . ?
C16' C17' C18' 117.0(16) . . ?
C19' C18' C17' 123.1(16) . . ?
C15' C14' C19' 123.0(16) . . ?
C16' C15' C14' 116.8(16) . . ?
C23 C22 C27 110.0(10) . . ?
C23 C22 C23' 34.6(7) . . ?
C23 C22 C28 133.4(7) . . ?
C27 C22 C28 112.9(8) . . ?
C23' C22 C27 130.6(10) . . ?
C23' C22 C28 115.1(7) . . ?
C27' C22 C23 103.4(10) . . ?
C27' C22 C27 6.8(8) . . ?
C27' C22 C23' 124.0(9) . . ?
C27' C22 C28 119.7(7) . . ?
C22 C23 C24 129.7(9) . . ?
C25 C24 C23 112.8(11) . . ?
C24 C25 C26 129.0(10) . . ?
C25 C26 C27 111.4(11) . . ?
C22 C27 C26 125.7(12) . . ?
C24' C23' C22 115.4(9) . . ?
C23' C24' C25' 124.0(10) . . ?
C26' C25' C24' 116.0(10) . . ?
C25' C26' C27' 124.0(10) . . ?
C22 C27' C26' 115.2(10) . . ?
O3 C28 C22 117.3(5) . . ?
O3 C28 C29 124.0(7) . . ?
C29 C28 C22 118.7(6) . . ?
C30 C29 C28 123.3(6) . . ?
O4 C30 C29 125.6(5) . . ?
O4 C30 C33 115.6(6) . . ?
C29 C30 C33 118.8(6) . . ?
C34 C33 C30 121.7(6) . . ?
C38 C33 C30 119.1(6) . . ?
C38 C33 C34 119.2(5) . . ?
C35 C34 C33 119.7(7) . . ?
C36 C35 C34 120.9(7) . . ?
C35 C36 C37 119.7(6) . . ?
C36 C37 C38 119.9(7) . . ?
C37 C38 C33 120.6(6) . . ?
C40 C39 C45 122.9(7) . . ?
C44 C39 C40 118.5(6) . . ?
C44 C39 C45 118.6(6) . . ?
C39 C40 C41 119.2(8) . . ?
C42 C41 C40 121.4(9) . . ?
C43 C42 C41 118.6(9) . . ?
C42 C43 C44 120.4(8) . . ?
C39 C44 C43 121.7(7) . . ?
O2 C45 C39 114.4(7) . . ?
O2 C45 C46 124.7(6) . . ?
C46 C45 C39 120.8(6) . . ?
C45 C46 C47 123.5(6) . . ?
O1 C47 C46 123.5(7) . . ?
O1 C47 C48 116.3(5) . . ?
C46 C47 C48 120.2(6) . . ?
C49 C48 C47 125.8(7) . . ?
C52 C48 C47 118.4(8) . . ?
C52 C48 C49 115.7(10) . . ?
C48 C49 C50 122.3(9) . . ?
C51 C50 C49 122.9(9) . . ?
C50 C51 C53 114.6(11) . . ?
C48 C52 C53 120.8(12) . . ?
C51 C53 C52 123.5(13) . . ?
C56 C55 C61 115.2(6) . . ?
C60 C55 C56 119.2(7) . . ?
C60 C55 C61 125.6(7) . . ?
C57 C56 C55 120.7(7) . . ?
C56 C57 C58 119.4(7) . . ?
C59 C58 C57 120.5(7) . . ?
C58 C59 C60 119.6(7) . . ?
C59 C60 C55 120.6(7) . . ?
C56' C55' C61 125.4(13) . . ?
C60' C55' C56' 117.3(17) . . ?
C60' C55' C61 117.2(13) . . ?
C57' C56' C55' 122.7(17) . . ?
C58' C57' C56' 117.2(17) . . ?
C57' C58' C59' 122.7(17) . . ?
C58' C59' C60' 117.1(17) . . ?
C55' C60' C59' 122.6(17) . . ?
O7 C61 C55 119.5(8) . . ?
O7 C61 C55' 100.9(8) . . ?
O7 C61 C62 125.8(7) . . ?
C55 C61 C55' 26.6(6) . . ?
C62 C61 C55 114.6(6) . . ?
C62 C61 C55' 130.8(8) . . ?
C61 C62 C63 123.6(6) . . ?
O6 C63 C62 122.6(7) . . ?
O6 C63 C67 115.7(7) . . ?
C62 C63 C67 121.8(6) . . ?
C68 C67 C63 123.5(9) . . ?
C72 C67 C63 118.8(6) . . ?
C72 C67 C68 117.6(9) . . ?
C69 C68 C67 119.3(11) . . ?
C70 C69 C68 120.9(10) . . ?
C69 C70 C71 120.9(13) . . ?
C70 C71 C72 119.6(13) . . ?
C71 C72 C67 121.7(8) . . ?
N1 C3A C3B 115.4(5) . . ?
N1 C3A C3B' 111.0(5) . . ?
C3B C3A C3B' 27.7(10) . . ?
C3C C3B C3A 111.6(6) . . ?
C3E C3D C3C 114.3(8) . . ?
C3D C3E C3F 110.7(11) . . ?
C3C C3D' C3E' 104.4(15) . . ?
C3C C3B' C3A 110.6(8) . . ?
C3F' C3E' C3D' 116.4(14) . . ?
C3B C3C C3D' 121.6(10) . . ?
C3B C3C C3B' 27.9(10) . . ?
C3D C3C C3B 109.7(7) . . ?
C3D C3C C3D' 26.7(9) . . ?
C3D C3C C3B' 118.5(9) . . ?
C3D' C3C C3B' 116.3(10) . . ?
N1 C4A C4B 115.0(4) . . ?
C4C C4B C4A 110.3(5) . . ?
C4B C4C C4D 113.0(5) . . ?
C4C C4D C4E 113.0(6) . . ?
C4F C4E C4D 108.1(8) . . ?
N1 C1A C1B 115.1(5) . . ?
C1A C1B C1C 110.7(5) . . ?
C1B C1C C1D 108.9(6) . . ?
C1D' C1C C1B 120.1(8) . . ?
C1D' C1C C1D 29.6(9) . . ?
C2B C2A N1 114.6(4) . . ?
C2A C2B C2C 110.2(4) . . ?
C2D C2C C2B 113.3(5) . . ?
C2C C2D C2E 113.2(6) . . ?
C2F C2E C2D 113.5(8) . . ?
C1C C1D C1E' 100.1(11) . . ?
C1C C1D' C1F 118.0(11) . . ?
C1C C1D' C1E 108.9(12) . . ?
C1E C1D' C1F 47.8(5) . . ?
C1F' C1E' C1D 108.4(17) . . ?
C1E C1F C1D' 57.5(9) . . ?
C1F C1E C1D' 74.7(12) . . ?



_database_code_depnum_ccdc_archive 'CCDC 902442'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
#TrackingRef 'Y.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H92 N O8 Y'
_chemical_formula_weight         1332.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   16.5033(4)
_cell_length_b                   24.3631(8)
_cell_length_c                   18.6445(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.028(2)
_cell_angle_gamma                90.00
_cell_volume                     7240.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_T_max  0.7866
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28791
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         68.29
_reflns_number_total             12750
_reflns_number_gt                8877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0975P)²+44.7490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12750
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.1042
_refine_ls_wR_factor_ref         0.2743
_refine_ls_wR_factor_gt          0.2486
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.49668(3) 0.26170(3) 0.78142(3) 0.0461(2) Uani 1 1 d . . .
O8 O 0.5325(2) 0.2911(2) 0.6741(2) 0.0503(13) Uani 1 1 d . . .
O6 O 0.3532(3) 0.2478(2) 0.7656(2) 0.0535(15) Uani 1 1 d . . .
O2 O 0.5037(3) 0.1859(3) 0.8615(2) 0.0566(15) Uani 1 1 d . . .
O1 O 0.4718(3) 0.2913(3) 0.8923(2) 0.0550(14) Uani 1 1 d . . .
O4 O 0.5996(2) 0.3264(2) 0.8274(2) 0.0517(14) Uani 1 1 d . . .
O3 O 0.6262(2) 0.2204(2) 0.7925(2) 0.0517(13) Uani 1 1 d . . .
O5 O 0.4256(2) 0.3432(2) 0.7428(2) 0.0482(13) Uani 1 1 d . . .
O7 O 0.4554(3) 0.1872(2) 0.7032(2) 0.0525(13) Uani 1 1 d . . .
N1 N 0.7723(3) 0.7113(3) 0.4643(3) 0.0413(13) Uani 1 1 d . . .
C40 C 0.4592(4) 0.1726(4) 0.9048(3) 0.059(2) Uani 1 1 d . . .
C54 C 0.6767(4) 0.3325(4) 0.8287(3) 0.051(2) Uani 1 1 d . . .
C24 C 0.3272(4) 0.1573(4) 0.7243(3) 0.057(2) Uani 1 1 d . . .
H24A H 0.2899 0.1281 0.7195 0.068 Uiso 1 1 calc R . .
C10 C 0.4343(4) 0.3835(3) 0.7032(3) 0.0469(18) Uani 1 1 d . . .
C38 C 0.4342(4) 0.2682(5) 0.9353(4) 0.063(3) Uani 1 1 d . . .
C56 C 0.6991(4) 0.2373(4) 0.7949(3) 0.055(2) Uani 1 1 d . . .
C7 C 0.5518(4) 0.3704(4) 0.5187(3) 0.0506(19) Uani 1 1 d . . .
H7A H 0.5018 0.3899 0.5100 0.061 Uiso 1 1 calc R . .
C23 C 0.3073(4) 0.2061(4) 0.7545(3) 0.053(2) Uani 1 1 d . . .
C48 C 0.7123(4) 0.3863(4) 0.8531(4) 0.054(2) Uani 1 1 d . . .
C69 C 0.8286(4) 0.7589(3) 0.5011(3) 0.0427(16) Uani 1 1 d . . .
H69A H 0.8036 0.7758 0.5374 0.051 Uiso 1 1 calc R . .
H69B H 0.8825 0.7440 0.5278 0.051 Uiso 1 1 calc R . .
C25 C 0.4011(4) 0.1498(4) 0.7005(3) 0.053(2) Uani 1 1 d . . .
C79 C 0.9949(5) 0.6393(6) 0.3430(5) 0.102(5) Uani 1 1 d . . .
H79A H 1.0104 0.6098 0.3789 0.123 Uiso 1 1 calc R . .
H79B H 1.0299 0.6707 0.3624 0.123 Uiso 1 1 calc R . .
C2 C 0.5786(4) 0.3397(3) 0.5829(3) 0.0470(18) Uani 1 1 d . . .
C55 C 0.7275(4) 0.2904(4) 0.8109(3) 0.054(2) Uani 1 1 d . . .
H55A H 0.7821 0.2989 0.8098 0.065 Uiso 1 1 calc R . .
C77 C 0.8870(4) 0.6735(4) 0.4082(4) 0.066(3) Uani 1 1 d . . .
H77A H 0.8984 0.6438 0.4441 0.079 Uiso 1 1 calc R . .
H77B H 0.9238 0.7039 0.4285 0.079 Uiso 1 1 calc R . .
C72 C 0.6385(4) 0.7417(3) 0.5000(4) 0.0474(18) Uani 1 1 d . . .
H72A H 0.6154 0.7077 0.5133 0.057 Uiso 1 1 calc R . .
H72B H 0.6794 0.7553 0.5437 0.057 Uiso 1 1 calc R . .
C71 C 0.6815(4) 0.7309(4) 0.4382(3) 0.0483(19) Uani 1 1 d . . .
H71A H 0.6801 0.7644 0.4098 0.058 Uiso 1 1 calc R . .
H71B H 0.6493 0.7034 0.4051 0.058 Uiso 1 1 calc R . .
C49 C 0.6592(5) 0.4311(4) 0.8451(6) 0.076(3) Uani 1 1 d . . .
H49A H 0.6026 0.4268 0.8212 0.091 Uiso 1 1 calc R . .
C73 C 0.5688(4) 0.7836(4) 0.4753(4) 0.054(2) Uani 1 1 d . . .
H73A H 0.5317 0.7716 0.4286 0.065 Uiso 1 1 calc R . .
H73B H 0.5932 0.8184 0.4665 0.065 Uiso 1 1 calc R . .
C78 C 0.9049(5) 0.6544(5) 0.3360(4) 0.069(3) Uani 1 1 d . . .
H78A H 0.8700 0.6227 0.3178 0.083 Uiso 1 1 calc R . .
H78B H 0.8890 0.6833 0.2994 0.083 Uiso 1 1 calc R . .
C81 C 0.7822(4) 0.6658(3) 0.5211(3) 0.0459(17) Uani 1 1 d . . .
H81A H 0.7644 0.6794 0.5635 0.055 Uiso 1 1 calc R . .
H81B H 0.8412 0.6565 0.5382 0.055 Uiso 1 1 calc R . .
C53 C 0.7967(4) 0.3941(4) 0.8911(4) 0.058(2) Uani 1 1 d . . .
H53A H 0.8335 0.3645 0.8977 0.070 Uiso 1 1 calc R . .
C3 C 0.6526(4) 0.3102(4) 0.5938(4) 0.054(2) Uani 1 1 d . . .
H3A H 0.6710 0.2889 0.6364 0.064 Uiso 1 1 calc R . .
C21 C 0.1415(5) 0.2628(5) 0.8414(4) 0.085(4) Uani 1 1 d . . .
H21A H 0.1389 0.2894 0.8765 0.102 Uiso 1 1 calc R . .
C26 C 0.4186(4) 0.0962(4) 0.6706(4) 0.058(2) Uani 1 1 d . . .
C17 C 0.2245(4) 0.2121(4) 0.7742(3) 0.065(3) Uani 1 1 d . . .
C8 C 0.5302(4) 0.3365(4) 0.6410(3) 0.048(2) Uani 1 1 d . . .
C76 C 0.7965(4) 0.6915(4) 0.3950(3) 0.0491(19) Uani 1 1 d . . .
H76A H 0.7604 0.6610 0.3739 0.059 Uiso 1 1 calc R . .
H76B H 0.7858 0.7209 0.3587 0.059 Uiso 1 1 calc R . .
C59 C 0.7580(4) 0.1907(5) 0.7828(4) 0.069(3) Uani 1 1 d . . .
C20 C 0.0721(5) 0.2328(6) 0.8093(5) 0.097(4) Uani 1 1 d . . .
H20A H 0.0211 0.2400 0.8198 0.117 Uiso 1 1 calc R . .
C9 C 0.4860(4) 0.3830(3) 0.6538(3) 0.0478(18) Uani 1 1 d . . .
H9A H 0.4911 0.4152 0.6285 0.057 Uiso 1 1 calc R . .
C39 C 0.4237(4) 0.2122(5) 0.9423(4) 0.066(3) Uani 1 1 d . . .
H39A H 0.3914 0.2001 0.9734 0.079 Uiso 1 1 calc R . .
C12 C 0.3143(5) 0.4281(4) 0.7371(4) 0.061(2) Uani 1 1 d . . .
H12A H 0.3041 0.3943 0.7563 0.073 Uiso 1 1 calc R . .
C22 C 0.2167(4) 0.2540(4) 0.8219(4) 0.068(3) Uani 1 1 d . . .
H22A H 0.2623 0.2768 0.8414 0.082 Uiso 1 1 calc R . .
C41 C 0.4452(5) 0.1132(5) 0.9131(4) 0.072(3) Uani 1 1 d . . .
C67 C 0.8723(4) 0.8557(4) 0.4840(4) 0.0518(19) Uani 1 1 d . . .
H67A H 0.8801 0.8610 0.5347 0.062 Uiso 1 1 calc R . .
C61 C 0.7773(5) 0.1004(5) 0.7405(4) 0.076(3) Uani 1 1 d . . .
H61A H 0.7515 0.0708 0.7120 0.091 Uiso 1 1 calc R . .
C11 C 0.3831(6) 0.4335(4) 0.7072(3) 0.060(2) Uani 1 1 d . . .
C6 C 0.5994(5) 0.3720(4) 0.4673(4) 0.061(2) Uani 1 1 d . . .
H6A H 0.5808 0.3929 0.4245 0.073 Uiso 1 1 calc R . .
C82 C 0.7331(5) 0.6141(4) 0.4929(4) 0.061(2) Uani 1 1 d . . .
H82A H 0.6774 0.6239 0.4636 0.073 Uiso 1 1 calc R . .
H82B H 0.7609 0.5942 0.4609 0.073 Uiso 1 1 calc R . .
C43 C 0.3840(9) 0.0340(7) 0.9595(7) 0.133(7) Uani 1 1 d . . .
H43A H 0.3535 0.0192 0.9903 0.160 Uiso 1 1 calc R . .
C4 C 0.6998(5) 0.3118(5) 0.5419(4) 0.073(3) Uani 1 1 d . . .
H4A H 0.7493 0.2918 0.5498 0.088 Uiso 1 1 calc R . .
C18 C 0.1549(5) 0.1812(5) 0.7440(4) 0.086(4) Uani 1 1 d . . .
H18A H 0.1581 0.1528 0.7116 0.104 Uiso 1 1 calc R . .
C66 C 0.8883(10) 0.8993(6) 0.4366(5) 0.138(7) Uani 1 1 d . . .
H66A H 0.8762 0.8927 0.3858 0.165 Uiso 1 1 calc R . .
C52 C 0.8255(5) 0.4438(5) 0.9185(6) 0.087(3) Uani 1 1 d . . .
H52A H 0.8817 0.4480 0.9435 0.105 Uiso 1 1 calc R . .
C42 C 0.3929(5) 0.0921(6) 0.9565(5) 0.097(4) Uani 1 1 d . . .
H42A H 0.3654 0.1154 0.9820 0.116 Uiso 1 1 calc R . .
C74 C 0.5168(5) 0.7924(4) 0.5316(5) 0.067(2) Uani 1 1 d . . .
H74A H 0.5543 0.7950 0.5811 0.080 Uiso 1 1 calc R . .
H74B H 0.4806 0.7610 0.5306 0.080 Uiso 1 1 calc R . .
C5 C 0.6726(5) 0.3435(5) 0.4783(4) 0.074(3) Uani 1 1 d . . .
H5A H 0.7040 0.3453 0.4436 0.089 Uiso 1 1 calc R . .
C83 C 0.7260(6) 0.5773(4) 0.5565(5) 0.073(3) Uani 1 1 d . . .
H83A H 0.7020 0.5981 0.5903 0.088 Uiso 1 1 calc R . .
H83B H 0.7817 0.5655 0.5836 0.088 Uiso 1 1 calc R . .
C33 C 0.3732(5) 0.3515(6) 0.9559(5) 0.092(4) Uani 1 1 d . . .
H33A H 0.3782 0.3614 0.9091 0.110 Uiso 1 1 calc R . .
C60 C 0.7278(5) 0.1439(4) 0.7524(4) 0.064(2) Uani 1 1 d . . .
H60A H 0.6698 0.1396 0.7379 0.077 Uiso 1 1 calc R . .
C64 C 0.8456(5) 0.1904(4) 0.8143(4) 0.057(2) Uani 1 1 d . . .
H64A H 0.8703 0.2210 0.8412 0.068 Uiso 1 1 calc R . .
C44 C 0.4824(6) 0.0761(5) 0.8750(5) 0.084(3) Uani 1 1 d . . .
H44A H 0.5173 0.0894 0.8471 0.101 Uiso 1 1 calc R . .
C50 C 0.6879(6) 0.4814(5) 0.8715(8) 0.107(4) Uani 1 1 d . . .
H50A H 0.6514 0.5112 0.8640 0.128 Uiso 1 1 calc R . .
C27 C 0.3611(6) 0.0558(6) 0.6450(7) 0.103(4) Uani 1 1 d . . .
H27A H 0.3054 0.0621 0.6447 0.123 Uiso 1 1 calc R . .
C80 C 1.0140(6) 0.6213(6) 0.2711(6) 0.106(5) Uani 1 1 d . . .
H80A H 0.9777 0.5906 0.2508 0.127 Uiso 1 1 calc R . .
H80B H 1.0003 0.6512 0.2356 0.127 Uiso 1 1 calc R . .
C51 C 0.7720(6) 0.4887(5) 0.9098(9) 0.122(5) Uani 1 1 d . . .
H51A H 0.7917 0.5229 0.9290 0.146 Uiso 1 1 calc R . .
C68 C 0.8436(7) 0.8032(4) 0.4492(4) 0.081(3) Uani 1 1 d . . .
H68A H 0.8848 0.7899 0.4246 0.097 Uiso 1 1 calc R . .
H68B H 0.7917 0.8092 0.4112 0.097 Uiso 1 1 calc R . .
C19 C 0.0790(5) 0.1919(6) 0.7612(5) 0.107(5) Uani 1 1 d . . .
H19A H 0.0322 0.1707 0.7395 0.128 Uiso 1 1 calc R . .
C32 C 0.3997(5) 0.3030(6) 0.9837(5) 0.083(3) Uani 1 1 d . . .
C28 C 0.3819(8) 0.0063(6) 0.6196(7) 0.111(4) Uani 1 1 d . . .
H28A H 0.3400 -0.0195 0.6019 0.133 Uiso 1 1 calc R . .
C13 C 0.2612(7) 0.4712(5) 0.7390(5) 0.091(4) Uani 1 1 d . . .
H13A H 0.2158 0.4666 0.7592 0.109 Uiso 1 1 calc R . .
C29 C 0.4631(7) -0.0062(5) 0.6198(6) 0.085(3) Uani 1 1 d . . .
H29A H 0.4780 -0.0397 0.6029 0.102 Uiso 1 1 calc R . .
C63 C 0.8965(5) 0.1465(4) 0.8067(5) 0.067(2) Uani 1 1 d . . .
H63A H 0.9542 0.1485 0.8269 0.081 Uiso 1 1 calc R . .
C45 C 0.4696(9) 0.0208(6) 0.8769(7) 0.117(5) Uani 1 1 d . . .
H45A H 0.4951 -0.0028 0.8502 0.140 Uiso 1 1 calc R . .
C37 C 0.3917(6) 0.2861(5) 1.0549(5) 0.086(3) Uani 1 1 d . . .
H37A H 0.4098 0.2515 1.0736 0.103 Uiso 1 1 calc R . .
C62 C 0.8609(6) 0.0995(5) 0.7689(5) 0.075(3) Uani 1 1 d . . .
H62A H 0.8931 0.0692 0.7635 0.090 Uiso 1 1 calc R . .
C75 C 0.4606(6) 0.8469(6) 0.5148(6) 0.110(5) Uani 1 1 d . . .
H75A H 0.4395 0.8560 0.5573 0.133 Uiso 1 1 calc R . .
H75B H 0.4943 0.8774 0.5055 0.133 Uiso 1 1 calc R . .
C65 C 0.9187(9) 0.9472(5) 0.4607(8) 0.108(4) Uani 1 1 d . . .
H65A H 0.9152 0.9685 0.5012 0.129 Uiso 1 1 calc R . .
C35 C 0.3245(9) 0.3714(6) 1.0634(8) 0.118(5) Uani 1 1 d . . .
H35A H 0.2931 0.3925 1.0879 0.141 Uiso 1 1 calc R . .
C34 C 0.3349(9) 0.3908(6) 0.9998(6) 0.113(5) Uani 1 1 d . . .
H34A H 0.3194 0.4264 0.9835 0.135 Uiso 1 1 calc R . .
C36 C 0.3563(6) 0.3227(7) 1.0962(5) 0.104(5) Uani 1 1 d . . .
H36A H 0.3542 0.3143 1.1443 0.125 Uiso 1 1 calc R . .
C84 C 0.6712(10) 0.5263(5) 0.5296(8) 0.126(6) Uani 1 1 d . . .
H84A H 0.6238 0.5374 0.4895 0.151 Uiso 1 1 calc R . .
H84B H 0.7038 0.5003 0.5094 0.151 Uiso 1 1 calc R . .
C1 C 0.4988(7) 0.0840(6) 0.6704(10) 0.136(6) Uani 1 1 d . . .
H1A H 0.5406 0.1101 0.6868 0.163 Uiso 1 1 calc R . .
C15 C 0.6385(15) 0.4977(8) 0.5872(12) 0.167(9) Uani 1 1 d . . .
H15A H 0.5836 0.4986 0.5915 0.201 Uiso 1 1 calc R . .
C1A C 1.1027(7) 0.6046(8) 0.2786(9) 0.189(10) Uani 1 1 d . . .
H1AA H 1.1099 0.5950 0.2307 0.284 Uiso 1 1 calc R . .
H1AB H 1.1161 0.5736 0.3113 0.284 Uiso 1 1 calc R . .
H1AC H 1.1394 0.6346 0.2988 0.284 Uiso 1 1 calc R . .
C1B C 0.4186(12) 0.0000(8) 0.9188(10) 0.163(8) Uani 1 1 d . . .
H1BA H 0.4083 -0.0375 0.9188 0.195 Uiso 1 1 calc R . .
C1C C 0.5197(8) 0.0336(7) 0.6462(12) 0.161(8) Uani 1 1 d . . .
H1CA H 0.5757 0.0268 0.6483 0.193 Uiso 1 1 calc R . .
C1D C 0.3925(8) 0.8377(7) 0.4515(10) 0.158(7) Uani 1 1 d . . .
H1DA H 0.3586 0.8702 0.4410 0.238 Uiso 1 1 calc R . .
H1DB H 0.3592 0.8077 0.4612 0.238 Uiso 1 1 calc R . .
H1DC H 0.4138 0.8290 0.4096 0.238 Uiso 1 1 calc R . .
C14 C 0.3986(12) 0.4844(5) 0.6822(7) 0.145(7) Uani 1 1 d . . .
H14A H 0.4447 0.4890 0.6628 0.174 Uiso 1 1 calc R . .
C16 C 0.2756(13) 0.5201(7) 0.7114(6) 0.159(8) Uani 1 1 d . . .
H16A H 0.2379 0.5488 0.7094 0.190 Uiso 1 1 calc R . .
C1E C 0.7022(12) 0.4706(10) 0.6312(10) 0.175(10) Uani 1 1 d . . .
H1EA H 0.6829 0.4511 0.6683 0.262 Uiso 1 1 calc R . .
H1EB H 0.7451 0.4961 0.6549 0.262 Uiso 1 1 calc R . .
H1EC H 0.7246 0.4450 0.6022 0.262 Uiso 1 1 calc R . .
C1F C 0.3490(17) 0.5283(7) 0.6850(9) 0.224(13) Uani 1 1 d . . .
H1FA H 0.3622 0.5628 0.6701 0.269 Uiso 1 1 calc R . .
C1G C 0.9618(9) 0.9557(15) 0.3987(11) 0.34(2) Uani 1 1 d . . .
H1GA H 0.9882 0.9911 0.4040 0.505 Uiso 1 1 calc R . .
H1GB H 0.9210 0.9536 0.3515 0.505 Uiso 1 1 calc R . .
H1GC H 1.0034 0.9277 0.4014 0.505 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
Y1 O4 2.312(5) . ?
Y1 O7 2.317(5) . ?
Y1 O3 2.323(4) . ?
Y1 O5 2.324(5) . ?
Y1 O1 2.325(5) . ?
Y1 O6 2.333(4) . ?
Y1 O8 2.341(4) . ?
Y1 O2 2.359(5) . ?
O8 C8 1.264(9) . ?
O6 C23 1.253(10) . ?
O2 C40 1.267(8) . ?
O1 C38 1.267(9) . ?
O4 C54 1.276(7) . ?
O3 C56 1.261(8) . ?
O5 C10 1.259(9) . ?
O7 C25 1.271(9) . ?
N1 C81 1.513(9) . ?
N1 C76 1.525(7) . ?
N1 C71 1.528(7) . ?
N1 C69 1.533(9) . ?
C40 C39 1.404(13) . ?
C40 C41 1.480(14) . ?
C54 C55 1.415(12) . ?
C54 C48 1.461(12) . ?
C24 C23 1.391(12) . ?
C24 C25 1.413(10) . ?
C24 H24A 0.9300 . ?
C10 C9 1.407(9) . ?
C10 C11 1.494(11) . ?
C38 C39 1.386(14) . ?
C38 C32 1.458(14) . ?
C56 C55 1.382(12) . ?
C56 C59 1.549(12) . ?
C7 C2 1.382(10) . ?
C7 C6 1.388(9) . ?
C7 H7A 0.9300 . ?
C23 C17 1.510(9) . ?
C48 C49 1.384(12) . ?
C48 C53 1.402(9) . ?
C69 C68 1.511(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C25 C26 1.477(13) . ?
C79 C78 1.503(11) . ?
C79 C80 1.519(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C2 C3 1.387(10) . ?
C2 C8 1.506(8) . ?
C55 H55A 0.9300 . ?
C77 C76 1.515(9) . ?
C77 C78 1.523(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C72 C73 1.518(10) . ?
C72 C71 1.524(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C49 C50 1.358(15) . ?
C49 H49A 0.9300 . ?
C73 C74 1.534(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C81 C82 1.516(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C53 C52 1.352(13) . ?
C53 H53A 0.9300 . ?
C3 C4 1.391(9) . ?
C3 H3A 0.9300 . ?
C21 C20 1.360(12) . ?
C21 C22 1.396(10) . ?
C21 H21A 0.9300 . ?
C26 C1 1.357(13) . ?
C26 C27 1.365(13) . ?
C17 C18 1.368(11) . ?
C17 C22 1.381(13) . ?
C8 C9 1.400(11) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C59 C60 1.312(13) . ?
C59 C64 1.413(10) . ?
C20 C19 1.365(15) . ?
C20 H20A 0.9300 . ?
C9 H9A 0.9300 . ?
C39 H39A 0.9300 . ?
C12 C13 1.375(13) . ?
C12 C11 1.394(11) . ?
C12 H12A 0.9300 . ?
C22 H22A 0.9300 . ?
C41 C44 1.387(15) . ?
C41 C42 1.424(11) . ?
C67 C66 1.450(13) . ?
C67 C68 1.458(13) . ?
C67 H67A 0.9300 . ?
C61 C62 1.344(12) . ?
C61 C60 1.390(13) . ?
C61 H61A 0.9300 . ?
C11 C14 1.373(15) . ?
C6 C5 1.362(12) . ?
C6 H6A 0.9300 . ?
C82 C83 1.515(12) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C43 C1B 1.35(2) . ?
C43 C42 1.43(2) . ?
C43 H43A 0.9300 . ?
C4 C5 1.389(12) . ?
C4 H4A 0.9300 . ?
C18 C19 1.396(11) . ?
C18 H18A 0.9300 . ?
C66 C65 1.303(16) . ?
C66 H66A 0.9300 . ?
C52 C51 1.389(15) . ?
C52 H52A 0.9300 . ?
C42 H42A 0.9300 . ?
C74 C75 1.603(15) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C5 H5A 0.9300 . ?
C83 C84 1.542(14) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C33 C32 1.318(16) . ?
C33 C34 1.502(17) . ?
C33 H33A 0.9300 . ?
C60 H60A 0.9300 . ?
C64 C63 1.391(12) . ?
C64 H64A 0.9300 . ?
C44 C45 1.367(16) . ?
C44 H44A 0.9300 . ?
C50 C51 1.398(13) . ?
C50 H50A 0.9300 . ?
C27 C28 1.372(17) . ?
C27 H27A 0.9300 . ?
C80 C1A 1.491(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C51 H51A 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C19 H19A 0.9300 . ?
C32 C37 1.429(13) . ?
C28 C29 1.373(16) . ?
C28 H28A 0.9300 . ?
C13 C16 1.343(19) . ?
C13 H13A 0.9300 . ?
C29 C1C 1.347(16) . ?
C29 H29A 0.9300 . ?
C63 C62 1.393(13) . ?
C63 H63A 0.9300 . ?
C45 C1B 1.383(17) . ?
C45 H45A 0.9300 . ?
C37 C36 1.400(16) . ?
C37 H37A 0.9300 . ?
C62 H62A 0.9300 . ?
C75 C1D 1.420(17) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C65 C1G 1.52(2) . ?
C65 H65A 0.9300 . ?
C35 C34 1.330(14) . ?
C35 C36 1.374(18) . ?
C35 H35A 0.9300 . ?
C34 H34A 0.9300 . ?
C36 H36A 0.9300 . ?
C84 C15 1.493(19) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C1 C1C 1.382(18) . ?
C1 H1A 0.9300 . ?
C15 C1E 1.33(3) . ?
C15 H15A 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9300 . ?
C1C H1CA 0.9300 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C14 C1F 1.355(19) . ?
C14 H14A 0.9300 . ?
C16 C1F 1.43(3) . ?
C16 H16A 0.9300 . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1F H1FA 0.9300 . ?
C1G H1GA 0.9600 . ?
C1G H1GB 0.9600 . ?
C1G H1GC 0.9600 . ?

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
O4 Y1 O7 146.59(16) . . ?
O4 Y1 O3 72.04(19) . . ?
O7 Y1 O3 80.21(18) . . ?
O4 Y1 O5 78.22(17) . . ?
O7 Y1 O5 115.61(17) . . ?
O3 Y1 O5 140.97(17) . . ?
O4 Y1 O1 74.98(16) . . ?
O7 Y1 O1 135.39(17) . . ?
O3 Y1 O1 115.20(16) . . ?
O5 Y1 O1 79.58(17) . . ?
O4 Y1 O6 140.27(19) . . ?
O7 Y1 O6 71.60(18) . . ?
O3 Y1 O6 146.0(2) . . ?
O5 Y1 O6 70.75(18) . . ?
O1 Y1 O6 75.52(16) . . ?
O4 Y1 O8 77.56(16) . . ?
O7 Y1 O8 78.45(18) . . ?
O3 Y1 O8 77.18(16) . . ?
O5 Y1 O8 72.12(17) . . ?
O1 Y1 O8 143.8(2) . . ?
O6 Y1 O8 114.15(14) . . ?
O4 Y1 O2 112.84(16) . . ?
O7 Y1 O2 75.09(18) . . ?
O3 Y1 O2 73.22(16) . . ?
O5 Y1 O2 143.45(16) . . ?
O1 Y1 O2 70.8(2) . . ?
O6 Y1 O2 81.28(16) . . ?
O8 Y1 O2 143.0(2) . . ?
C8 O8 Y1 134.7(5) . . ?
C23 O6 Y1 133.6(5) . . ?
C40 O2 Y1 131.4(6) . . ?
C38 O1 Y1 130.8(6) . . ?
C54 O4 Y1 136.0(6) . . ?
C56 O3 Y1 135.1(6) . . ?
C10 O5 Y1 136.3(4) . . ?
C25 O7 Y1 132.5(4) . . ?
C81 N1 C76 110.9(5) . . ?
C81 N1 C71 111.7(5) . . ?
C76 N1 C71 106.2(4) . . ?
C81 N1 C69 107.4(4) . . ?
C76 N1 C69 110.9(5) . . ?
C71 N1 C69 109.7(5) . . ?
O2 C40 C39 122.0(8) . . ?
O2 C40 C41 116.6(8) . . ?
C39 C40 C41 121.5(7) . . ?
O4 C54 C55 124.0(8) . . ?
O4 C54 C48 115.4(7) . . ?
C55 C54 C48 120.5(6) . . ?
C23 C24 C25 123.5(7) . . ?
C23 C24 H24A 118.3 . . ?
C25 C24 H24A 118.3 . . ?
O5 C10 C9 123.9(7) . . ?
O5 C10 C11 116.9(6) . . ?
C9 C10 C11 119.1(7) . . ?
O1 C38 C39 126.3(8) . . ?
O1 C38 C32 117.8(10) . . ?
C39 C38 C32 115.9(7) . . ?
O3 C56 C55 125.5(7) . . ?
O3 C56 C59 112.6(8) . . ?
C55 C56 C59 121.9(6) . . ?
C2 C7 C6 120.2(7) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
O6 C23 C24 124.3(6) . . ?
O6 C23 C17 115.3(8) . . ?
C24 C23 C17 120.3(7) . . ?
C49 C48 C53 117.8(9) . . ?
C49 C48 C54 118.8(6) . . ?
C53 C48 C54 123.0(7) . . ?
C68 C69 N1 115.7(5) . . ?
C68 C69 H69A 108.4 . . ?
N1 C69 H69A 108.4 . . ?
C68 C69 H69B 108.4 . . ?
N1 C69 H69B 108.4 . . ?
H69A C69 H69B 107.4 . . ?
O7 C25 C24 123.5(9) . . ?
O7 C25 C26 116.3(6) . . ?
C24 C25 C26 120.2(7) . . ?
C78 C79 C80 114.9(7) . . ?
C78 C79 H79A 108.5 . . ?
C80 C79 H79A 108.5 . . ?
C78 C79 H79B 108.5 . . ?
C80 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C7 C2 C3 118.6(6) . . ?
C7 C2 C8 122.7(7) . . ?
C3 C2 C8 118.7(6) . . ?
C56 C55 C54 122.7(6) . . ?
C56 C55 H55A 118.7 . . ?
C54 C55 H55A 118.7 . . ?
C76 C77 C78 110.8(6) . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C73 C72 C71 110.6(6) . . ?
C73 C72 H72A 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C72 C71 N1 115.1(5) . . ?
C72 C71 H71A 108.5 . . ?
N1 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
N1 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C50 C49 C48 121.4(8) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C72 C73 C74 113.6(6) . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C79 C78 C77 114.4(6) . . ?
C79 C78 H78A 108.7 . . ?
C77 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
C77 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
N1 C81 C82 114.6(5) . . ?
N1 C81 H81A 108.6 . . ?
C82 C81 H81A 108.6 . . ?
N1 C81 H81B 108.6 . . ?
C82 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C52 C53 C48 121.2(8) . . ?
C52 C53 H53A 119.4 . . ?
C48 C53 H53A 119.4 . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C1 C26 C27 115.5(11) . . ?
C1 C26 C25 118.8(9) . . ?
C27 C26 C25 125.7(8) . . ?
C18 C17 C22 117.6(7) . . ?
C18 C17 C23 124.2(8) . . ?
C22 C17 C23 118.0(7) . . ?
O8 C8 C9 125.2(6) . . ?
O8 C8 C2 116.2(7) . . ?
C9 C8 C2 118.6(7) . . ?
C77 C76 N1 114.7(5) . . ?
C77 C76 H76A 108.6 . . ?
N1 C76 H76A 108.6 . . ?
C77 C76 H76B 108.6 . . ?
N1 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
C60 C59 C64 114.1(9) . . ?
C60 C59 C56 121.2(6) . . ?
C64 C59 C56 123.8(8) . . ?
C21 C20 C19 118.5(8) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
C8 C9 C10 123.3(7) . . ?
C8 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C38 C39 C40 123.3(6) . . ?
C38 C39 H39A 118.3 . . ?
C40 C39 H39A 118.3 . . ?
C13 C12 C11 121.9(10) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C17 C22 C21 121.2(8) . . ?
C17 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C44 C41 C42 118.0(11) . . ?
C44 C41 C40 118.8(7) . . ?
C42 C41 C40 123.1(11) . . ?
C66 C67 C68 117.5(7) . . ?
C66 C67 H67A 121.3 . . ?
C68 C67 H67A 121.3 . . ?
C62 C61 C60 122.4(10) . . ?
C62 C61 H61A 118.8 . . ?
C60 C61 H61A 118.8 . . ?
C14 C11 C12 117.6(9) . . ?
C14 C11 C10 124.1(9) . . ?
C12 C11 C10 118.2(8) . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C83 C82 C81 111.3(6) . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C1B C43 C42 121.8(11) . . ?
C1B C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C17 C18 C19 120.8(9) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C65 C66 C67 124.1(10) . . ?
C65 C66 H66A 118.0 . . ?
C67 C66 H66A 118.0 . . ?
C53 C52 C51 120.8(8) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C41 C42 C43 117.6(13) . . ?
C41 C42 H42A 121.2 . . ?
C43 C42 H42A 121.2 . . ?
C73 C74 C75 112.3(7) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C82 C83 C84 112.3(9) . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83B 109.1 . . ?
C84 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
C32 C33 C34 120.1(9) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C59 C60 C61 123.9(8) . . ?
C59 C60 H60A 118.0 . . ?
C61 C60 H60A 118.0 . . ?
C63 C64 C59 122.8(9) . . ?
C63 C64 H64A 118.6 . . ?
C59 C64 H64A 118.6 . . ?
C45 C44 C41 122.5(9) . . ?
C45 C44 H44A 118.7 . . ?
C41 C44 H44A 118.7 . . ?
C49 C50 C51 120.5(10) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C26 C27 C28 122.8(10) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C1A C80 C79 114.7(9) . . ?
C1A C80 H80A 108.6 . . ?
C79 C80 H80A 108.6 . . ?
C1A C80 H80B 108.6 . . ?
C79 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?
C52 C51 C50 118.4(11) . . ?
C52 C51 H51A 120.8 . . ?
C50 C51 H51A 120.8 . . ?
C67 C68 C69 115.4(6) . . ?
C67 C68 H68A 108.4 . . ?
C69 C68 H68A 108.4 . . ?
C67 C68 H68B 108.4 . . ?
C69 C68 H68B 108.4 . . ?
H68A C68 H68B 107.5 . . ?
C20 C19 C18 121.3(8) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C33 C32 C37 121.5(11) . . ?
C33 C32 C38 115.0(9) . . ?
C37 C32 C38 123.5(12) . . ?
C27 C28 C29 121.7(11) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C16 C13 C12 119.4(12) . . ?
C16 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C1C C29 C28 115.2(12) . . ?
C1C C29 H29A 122.4 . . ?
C28 C29 H29A 122.4 . . ?
C64 C63 C62 119.8(8) . . ?
C64 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C44 C45 C1B 119.8(15) . . ?
C44 C45 H45A 120.1 . . ?
C1B C45 H45A 120.1 . . ?
C36 C37 C32 118.6(12) . . ?
C36 C37 H37A 120.7 . . ?
C32 C37 H37A 120.7 . . ?
C61 C62 C63 116.2(10) . . ?
C61 C62 H62A 121.9 . . ?
C63 C62 H62A 121.9 . . ?
C1D C75 C74 109.0(12) . . ?
C1D C75 H75A 109.9 . . ?
C74 C75 H75A 109.9 . . ?
C1D C75 H75B 109.9 . . ?
C74 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C66 C65 C1G 94.2(16) . . ?
C66 C65 H65A 132.9 . . ?
C1G C65 H65A 132.9 . . ?
C34 C35 C36 125.6(13) . . ?
C34 C35 H35A 117.2 . . ?
C36 C35 H35A 117.2 . . ?
C35 C34 C33 115.3(13) . . ?
C35 C34 H34A 122.3 . . ?
C33 C34 H34A 122.3 . . ?
C35 C36 C37 118.1(10) . . ?
C35 C36 H36A 121.0 . . ?
C37 C36 H36A 120.9 . . ?
C15 C84 C83 115.7(11) . . ?
C15 C84 H84A 108.4 . . ?
C83 C84 H84A 108.3 . . ?
C15 C84 H84B 108.3 . . ?
C83 C84 H84B 108.3 . . ?
H84A C84 H84B 107.4 . . ?
C26 C1 C1C 121.5(11) . . ?
C26 C1 H1A 119.2 . . ?
C1C C1 H1A 119.2 . . ?
C1E C15 C84 107.5(18) . . ?
C1E C15 H15A 126.3 . . ?
C84 C15 H15A 126.2 . . ?
C80 C1A H1AA 109.5 . . ?
C80 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C80 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C43 C1B C45 120.1(16) . . ?
C43 C1B H1BA 119.9 . . ?
C45 C1B H1BA 119.9 . . ?
C29 C1C C1 123.3(11) . . ?
C29 C1C H1CA 118.3 . . ?
C1 C1C H1CA 118.3 . . ?
C75 C1D H1DA 109.5 . . ?
C75 C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C75 C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1F C14 C11 122.2(14) . . ?
C1F C14 H14A 118.9 . . ?
C11 C14 H14A 118.9 . . ?
C13 C16 C1F 120.2(12) . . ?
C13 C16 H16A 119.9 . . ?
C1F C16 H16A 119.9 . . ?
C15 C1E H1EA 109.5 . . ?
C15 C1E H1EB 109.4 . . ?
H1EA C1E H1EB 109.5 . . ?
C15 C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C14 C1F C16 118.4(15) . . ?
C14 C1F H1FA 120.8 . . ?
C16 C1F H1FA 120.8 . . ?
C65 C1G H1GA 109.5 . . ?
C65 C1G H1GB 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
C65 C1G H1GC 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Y1 O8 C8 -60.8(5) . . . . ?
O7 Y1 O8 C8 142.6(5) . . . . ?
O3 Y1 O8 C8 -135.0(6) . . . . ?
O5 Y1 O8 C8 20.6(5) . . . . ?
O1 Y1 O8 C8 -19.6(6) . . . . ?
O6 Y1 O8 C8 79.0(6) . . . . ?
O2 Y1 O8 C8 -172.4(5) . . . . ?
O4 Y1 O6 C23 -161.4(5) . . . . ?
O7 Y1 O6 C23 31.2(5) . . . . ?
O3 Y1 O6 C23 -4.4(7) . . . . ?
O5 Y1 O6 C23 158.0(6) . . . . ?
O1 Y1 O6 C23 -118.2(5) . . . . ?
O8 Y1 O6 C23 98.8(5) . . . . ?
O2 Y1 O6 C23 -45.9(5) . . . . ?
O4 Y1 O2 C40 104.4(6) . . . . ?
O7 Y1 O2 C40 -110.0(6) . . . . ?
O3 Y1 O2 C40 165.9(7) . . . . ?
O5 Y1 O2 C40 3.1(8) . . . . ?
O1 Y1 O2 C40 40.8(6) . . . . ?
O6 Y1 O2 C40 -36.8(6) . . . . ?
O8 Y1 O2 C40 -155.8(6) . . . . ?
O4 Y1 O1 C38 -156.7(6) . . . . ?
O7 Y1 O1 C38 6.8(7) . . . . ?
O3 Y1 O1 C38 -95.3(6) . . . . ?
O5 Y1 O1 C38 122.9(6) . . . . ?
O6 Y1 O1 C38 50.3(6) . . . . ?
O8 Y1 O1 C38 161.5(6) . . . . ?
O2 Y1 O1 C38 -35.4(6) . . . . ?
O7 Y1 O4 C54 -15.2(7) . . . . ?
O3 Y1 O4 C54 20.2(6) . . . . ?
O5 Y1 O4 C54 -134.2(6) . . . . ?
O1 Y1 O4 C54 143.6(6) . . . . ?
O6 Y1 O4 C54 -173.2(5) . . . . ?
O8 Y1 O4 C54 -60.2(6) . . . . ?
O2 Y1 O4 C54 82.4(6) . . . . ?
O4 Y1 O3 C56 -22.7(5) . . . . ?
O7 Y1 O3 C56 138.5(6) . . . . ?
O5 Y1 O3 C56 19.6(7) . . . . ?
O1 Y1 O3 C56 -85.7(6) . . . . ?
O6 Y1 O3 C56 172.6(5) . . . . ?
O8 Y1 O3 C56 58.2(6) . . . . ?
O2 Y1 O3 C56 -144.3(6) . . . . ?
O4 Y1 O5 C10 58.7(6) . . . . ?
O7 Y1 O5 C10 -89.0(6) . . . . ?
O3 Y1 O5 C10 17.9(7) . . . . ?
O1 Y1 O5 C10 135.4(6) . . . . ?
O6 Y1 O5 C10 -146.5(6) . . . . ?
O8 Y1 O5 C10 -21.9(6) . . . . ?
O2 Y1 O5 C10 171.3(5) . . . . ?
O4 Y1 O7 C25 160.4(6) . . . . ?
O3 Y1 O7 C25 126.5(6) . . . . ?
O5 Y1 O7 C25 -91.2(6) . . . . ?
O1 Y1 O7 C25 10.4(7) . . . . ?
O6 Y1 O7 C25 -34.2(6) . . . . ?
O8 Y1 O7 C25 -154.7(6) . . . . ?
O2 Y1 O7 C25 51.4(6) . . . . ?
Y1 O2 C40 C39 -33.6(9) . . . . ?
Y1 O2 C40 C41 145.5(5) . . . . ?
Y1 O4 C54 C55 -13.3(9) . . . . ?
Y1 O4 C54 C48 169.1(4) . . . . ?
Y1 O5 C10 C9 16.4(10) . . . . ?
Y1 O5 C10 C11 -166.6(5) . . . . ?
Y1 O1 C38 C39 24.9(10) . . . . ?
Y1 O1 C38 C32 -156.4(6) . . . . ?
Y1 O3 C56 C55 18.4(10) . . . . ?
Y1 O3 C56 C59 -165.4(4) . . . . ?
Y1 O6 C23 C24 -22.7(9) . . . . ?
Y1 O6 C23 C17 159.1(4) . . . . ?
C25 C24 C23 O6 -1.9(10) . . . . ?
C25 C24 C23 C17 176.2(6) . . . . ?
O4 C54 C48 C49 -24.7(9) . . . . ?
C55 C54 C48 C49 157.6(7) . . . . ?
O4 C54 C48 C53 148.6(7) . . . . ?
C55 C54 C48 C53 -29.2(10) . . . . ?
C81 N1 C69 C68 166.4(6) . . . . ?
C76 N1 C69 C68 45.1(8) . . . . ?
C71 N1 C69 C68 -72.0(8) . . . . ?
Y1 O7 C25 C24 29.2(10) . . . . ?
Y1 O7 C25 C26 -150.6(5) . . . . ?
C23 C24 C25 O7 -1.3(10) . . . . ?
C23 C24 C25 C26 178.5(6) . . . . ?
C6 C7 C2 C3 -1.2(12) . . . . ?
C6 C7 C2 C8 179.7(7) . . . . ?
O3 C56 C55 C54 1.8(10) . . . . ?
C59 C56 C55 C54 -174.1(6) . . . . ?
O4 C54 C55 C56 -4.3(10) . . . . ?
C48 C54 C55 C56 173.2(6) . . . . ?
C73 C72 C71 N1 154.0(7) . . . . ?
C81 N1 C71 C72 47.2(8) . . . . ?
C76 N1 C71 C72 168.2(7) . . . . ?
C69 N1 C71 C72 -71.8(8) . . . . ?
C53 C48 C49 C50 1.7(14) . . . . ?
C54 C48 C49 C50 175.4(9) . . . . ?
C71 C72 C73 C74 174.2(7) . . . . ?
C80 C79 C78 C77 -178.7(11) . . . . ?
C76 C77 C78 C79 176.1(10) . . . . ?
C76 N1 C81 C82 -56.3(7) . . . . ?
C71 N1 C81 C82 62.0(7) . . . . ?
C69 N1 C81 C82 -177.6(5) . . . . ?
C49 C48 C53 C52 -0.7(12) . . . . ?
C54 C48 C53 C52 -174.1(8) . . . . ?
C7 C2 C3 C4 1.0(12) . . . . ?
C8 C2 C3 C4 -179.9(8) . . . . ?
O7 C25 C26 C1 20.6(12) . . . . ?
C24 C25 C26 C1 -159.2(10) . . . . ?
O7 C25 C26 C27 -161.9(9) . . . . ?
C24 C25 C26 C27 18.2(12) . . . . ?
O6 C23 C17 C18 155.9(9) . . . . ?
C24 C23 C17 C18 -22.4(12) . . . . ?
O6 C23 C17 C22 -19.3(10) . . . . ?
C24 C23 C17 C22 162.4(7) . . . . ?
Y1 O8 C8 C9 -14.6(9) . . . . ?
Y1 O8 C8 C2 166.0(4) . . . . ?
C7 C2 C8 O8 145.2(7) . . . . ?
C3 C2 C8 O8 -34.0(9) . . . . ?
C7 C2 C8 C9 -34.3(10) . . . . ?
C3 C2 C8 C9 146.6(7) . . . . ?
C78 C77 C76 N1 179.8(8) . . . . ?
C81 N1 C76 C77 -62.1(9) . . . . ?
C71 N1 C76 C77 176.3(7) . . . . ?
C69 N1 C76 C77 57.1(9) . . . . ?
O3 C56 C59 C60 18.5(10) . . . . ?
C55 C56 C59 C60 -165.1(7) . . . . ?
O3 C56 C59 C64 -149.9(8) . . . . ?
C55 C56 C59 C64 26.4(11) . . . . ?
C22 C21 C20 C19 3.9(18) . . . . ?
O8 C8 C9 C10 -3.7(10) . . . . ?
C2 C8 C9 C10 175.7(6) . . . . ?
O5 C10 C9 C8 3.1(10) . . . . ?
C11 C10 C9 C8 -173.9(6) . . . . ?
O1 C38 C39 C40 4.4(11) . . . . ?
C32 C38 C39 C40 -174.4(7) . . . . ?
O2 C40 C39 C38 -0.1(10) . . . . ?
C41 C40 C39 C38 -179.1(6) . . . . ?
C18 C17 C22 C21 3.1(14) . . . . ?
C23 C17 C22 C21 178.6(8) . . . . ?
C20 C21 C22 C17 -5.0(16) . . . . ?
O2 C40 C41 C44 1.3(10) . . . . ?
C39 C40 C41 C44 -179.6(7) . . . . ?
O2 C40 C41 C42 -176.4(6) . . . . ?
C39 C40 C41 C42 2.7(10) . . . . ?
C13 C12 C11 C14 2.7(13) . . . . ?
C13 C12 C11 C10 -176.3(7) . . . . ?
O5 C10 C11 C14 164.1(10) . . . . ?
C9 C10 C11 C14 -18.7(13) . . . . ?
O5 C10 C11 C12 -17.0(9) . . . . ?
C9 C10 C11 C12 160.2(6) . . . . ?
C2 C7 C6 C5 0.4(13) . . . . ?
N1 C81 C82 C83 -164.0(6) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C22 C17 C18 C19 -0.2(16) . . . . ?
C23 C17 C18 C19 -175.4(10) . . . . ?
C68 C67 C66 C65 -176.0(15) . . . . ?
C48 C53 C52 C51 0.2(17) . . . . ?
C44 C41 C42 C43 1.7(12) . . . . ?
C40 C41 C42 C43 179.4(8) . . . . ?
C1B C43 C42 C41 -5(2) . . . . ?
C72 C73 C74 C75 165.0(8) . . . . ?
C7 C6 C5 C4 0.6(15) . . . . ?
C3 C4 C5 C6 -0.9(15) . . . . ?
C81 C82 C83 C84 176.0(8) . . . . ?
C64 C59 C60 C61 -10.0(12) . . . . ?
C56 C59 C60 C61 -179.5(7) . . . . ?
C62 C61 C60 C59 9.7(14) . . . . ?
C60 C59 C64 C63 6.5(12) . . . . ?
C56 C59 C64 C63 175.7(7) . . . . ?
C42 C41 C44 C45 0.9(14) . . . . ?
C40 C41 C44 C45 -176.9(9) . . . . ?
C48 C49 C50 C51 -2.2(19) . . . . ?
C1 C26 C27 C28 -0.8(18) . . . . ?
C25 C26 C27 C28 -178.3(10) . . . . ?
C78 C79 C80 C1A -178.1(13) . . . . ?
C53 C52 C51 C50 -1(2) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C66 C67 C68 C69 179.4(10) . . . . ?
N1 C69 C68 C67 160.5(7) . . . . ?
C21 C20 C19 C18 -1.0(19) . . . . ?
C17 C18 C19 C20 -0.8(19) . . . . ?
C34 C33 C32 C37 1.0(15) . . . . ?
C34 C33 C32 C38 178.9(8) . . . . ?
O1 C38 C32 C33 32.3(11) . . . . ?
C39 C38 C32 C33 -148.8(8) . . . . ?
O1 C38 C32 C37 -149.8(8) . . . . ?
C39 C38 C32 C37 29.0(11) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C11 C12 C13 C16 0.0(14) . . . . ?
C27 C28 C29 C1C 0(2) . . . . ?
C59 C64 C63 C62 -2.2(13) . . . . ?
C41 C44 C45 C1B -1(2) . . . . ?
C33 C32 C37 C36 -1.2(14) . . . . ?
C38 C32 C37 C36 -178.9(8) . . . . ?
C60 C61 C62 C63 -4.3(14) . . . . ?
C64 C63 C62 C61 1.0(13) . . . . ?
C73 C74 C75 C1D 73.2(13) . . . . ?
C67 C66 C65 C1G 150.4(17) . . . . ?
C36 C35 C34 C33 10(2) . . . . ?
C32 C33 C34 C35 -5.0(17) . . . . ?
C34 C35 C36 C37 -10(2) . . . . ?
C32 C37 C36 C35 5.2(15) . . . . ?
C82 C83 C84 C15 -161.4(14) . . . . ?
C27 C26 C1 C1C -1(2) . . . . ?
C25 C26 C1 C1C 177.1(15) . . . . ?
C83 C84 C15 C1E -74(2) . . . . ?
C42 C43 C1B C45 5(3) . . . . ?
C44 C45 C1B C43 -2(3) . . . . ?
C28 C29 C1C C1 -1(3) . . . . ?
C26 C1 C1C C29 2(3) . . . . ?
C12 C11 C14 C1F -1(2) . . . . ?
C10 C11 C14 C1F 178.0(15) . . . . ?
C12 C13 C16 C1F -4(2) . . . . ?
C11 C14 C1F C16 -3(3) . . . . ?
C13 C16 C1F C14 6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        68.29
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.104


_database_code_depnum_ccdc_archive 'CCDC 927860'
