# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

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

data_wxq-2336
_database_code_depnum_ccdc_archive 'CCDC 1035915'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2014-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H38 Ce N O8'
_chemical_formula_sum            'C38 H38 Ce N O8'
_chemical_formula_weight         776.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Ce'
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'
Ce Ce -1.8482 9.6596 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8401(3)
_cell_length_b                   10.0517(3)
_cell_length_c                   18.0642(6)
_cell_angle_alpha                90.221(3)
_cell_angle_beta                 93.857(3)
_cell_angle_gamma                113.891(3)
_cell_volume                     1628.99(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    295
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    11.264
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11011
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         4.81
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00  -29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  -90.0000 107

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   72.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   25.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega   75.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 16 omega   52.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 17 omega  137.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 18 omega  106.00  132.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   60.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 21 omega   45.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 25 omega   34.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
 26 omega   66.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
 27 omega   64.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 28 omega   70.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 29 omega   52.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 30 omega   36.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega  -62.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  131.0000  -27.0000 56

#__ type_ start__ end____ width___ exp.time_
 32 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 91
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      -0.1481453000
_diffrn_orient_matrix_UB_12      -0.1105796000
_diffrn_orient_matrix_UB_13      -0.0377409000
_diffrn_orient_matrix_UB_21      -0.0557855000
_diffrn_orient_matrix_UB_22      -0.0527036000
_diffrn_orient_matrix_UB_23      0.0766851000
_diffrn_orient_matrix_UB_31      -0.0665427000
_diffrn_orient_matrix_UB_32      0.1145670000
_diffrn_orient_matrix_UB_33      0.0031184000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5636
_reflns_number_total             5791
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.410
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0581P)²+3.7750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1026
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C27(H27a,H27b), C17(H17a,H17b), C29(H29a,H29b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C34(H34), C7(H7), C33(H33), C23(H23), C37(H37), C19(H19), C22(H22),
 C3(H3), C6(H6), C20(H20), C4(H4)
2.d Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C11(H11a,H11b,H11c), C13(H13a,H13b,H13c), C16(H16a,H16b,
 H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ce1 Ce 1.50731(2) 0.27658(2) 1.496377(10) 0.01819(10) Uani 1 d . . .
O5 O 0.5737(4) 0.1618(4) 0.60313(18) 0.0361(8) Uani 1 d . . .
O6 O 1.4364(4) 0.4125(4) 0.58596(17) 0.0329(7) Uani 1 d . . .
O1W O 1.7409(5) 0.2267(5) 1.4698(2) 0.0512(10) Uani 1 d . . .
H1WA H 1.8381 0.2941 1.4755 0.077 Uiso 1 d . . GR
H1WB H 1.7387 0.1393 1.4533 0.077 Uiso 1 d . . GR
O4 O 0.5581(4) -0.0609(4) 0.58213(17) 0.0383(8) Uani 1 d . . .
O7 O 1.3848(4) 0.5993(4) 0.61815(17) 0.0325(7) Uani 1 d . . .
O2 O 1.3024(4) 0.3095(3) 1.42133(17) 0.0294(7) Uani 1 d . . .
O3 O 1.2679(3) 0.5090(3) 1.45344(16) 0.0285(7) Uani 1 d . . .
O1 O 1.2690(4) 0.0859(4) 1.5464(2) 0.0411(8) Uani 1 d . . .
N1 N 1.1077(5) 0.0249(5) 1.6375(3) 0.0433(11) Uani 1 d . . .
C25 C 1.1646(9) -0.0699(8) 1.6765(4) 0.0630(18) Uani 1 d . . .
H25A H 1.1777 -0.0459 1.7288 0.095 Uiso 1 calc . . GR
H25B H 1.2587 -0.0571 1.6587 0.095 Uiso 1 calc . . GR
H25C H 1.0952 -0.1693 1.6680 0.095 Uiso 1 calc . . GR
C28 C 0.9725(9) 0.1654(11) 1.6135(4) 0.077(2) Uani 1 d . . .
H28A H 1.0002 0.2541 1.6434 0.093 Uiso 1 calc . . R
H28B H 0.8722 0.1383 1.5910 0.093 Uiso 1 calc . . R
C38 C 1.3999(5) 0.4839(5) 0.6327(2) 0.0251(9) Uani 1 d . . .
C27 C 1.0798(6) 0.1878(6) 1.5546(3) 0.0413(12) Uani 1 d . . .
H27A H 1.1471 0.2896 1.5529 0.050 Uiso 1 calc . . R
H27B H 1.0270 0.1555 1.5062 0.050 Uiso 1 calc . . R
C14 C 0.8802(6) 0.1250(5) 0.9654(2) 0.0314(10) Uani 1 d . . .
C17 C 0.7350(6) 0.0010(6) 0.9364(3) 0.0398(12) Uani 1 d . . .
H17A H 0.7469 -0.0898 0.9410 0.048 Uiso 1 calc . . R
H17B H 0.6572 -0.0031 0.9678 0.048 Uiso 1 calc . . R
C5 C 1.0775(5) 0.4228(5) 1.1854(2) 0.0301(10) Uani 1 d . . .
C36 C 1.3176(6) 0.4914(6) 0.7599(3) 0.0365(11) Uani 1 d . . .
H36 H 1.2976 0.5714 0.7466 0.044 Uiso 1 calc . . R
C2 C 1.1904(5) 0.4095(5) 1.3310(2) 0.0254(9) Uani 1 d . . .
C34 C 1.4075(6) 0.3120(6) 0.7312(3) 0.0374(11) Uani 1 d . . .
H34 H 1.4474 0.2690 0.6982 0.045 Uiso 1 calc . . R
C24 C 0.5758(5) 0.0435(5) 0.6239(2) 0.0224(8) Uani 1 d . . .
C7 C 1.2139(5) 0.3321(5) 1.2732(3) 0.0307(10) Uani 1 d . . .
H7 H 1.2666 0.2745 1.2826 0.037 Uiso 1 calc . . R
C33 C 1.3823(7) 0.2600(6) 0.8020(3) 0.0420(13) Uani 1 d . . .
H33 H 1.4076 0.1837 0.8162 0.050 Uiso 1 calc . . R
C23 C 0.7147(7) 0.1457(6) 0.8246(3) 0.0408(12) Uani 1 d . . .
H23 H 0.7628 0.2306 0.8537 0.049 Uiso 1 calc . . R
C32 C 1.3198(5) 0.3195(6) 0.8522(3) 0.0330(10) Uani 1 d . . .
C35 C 1.3739(5) 0.4276(5) 0.7093(2) 0.0256(9) Uani 1 d . . .
C37 C 1.2904(7) 0.4375(6) 0.8304(3) 0.0414(13) Uani 1 d . . .
H37 H 1.2518 0.4815 0.8636 0.050 Uiso 1 calc . . R
C21 C 0.6052(5) 0.0308(5) 0.7059(2) 0.0238(9) Uani 1 d . . .
C19 C 0.6072(6) -0.1115(5) 0.8123(3) 0.0347(11) Uani 1 d . . .
H19 H 0.5803 -0.2021 0.8333 0.042 Uiso 1 calc . . R
C29 C 0.9800(9) 0.0486(9) 1.6594(4) 0.070(2) Uani 1 d . . .
H29A H 0.9925 0.0770 1.7116 0.084 Uiso 1 calc . . R
H29B H 0.8895 -0.0394 1.6507 0.084 Uiso 1 calc . . R
C18 C 0.6838(5) 0.0125(5) 0.8562(2) 0.0311(10) Uani 1 d . . .
C11 C 1.2985(7) 0.4767(7) 1.0396(4) 0.0558(16) Uani 1 d . . .
H11A H 1.3605 0.4396 1.0682 0.084 Uiso 1 calc . . GR
H11B H 1.2804 0.5463 1.0694 0.084 Uiso 1 calc . . GR
H11C H 1.3477 0.5230 0.9967 0.084 Uiso 1 calc . . GR
C26 C 1.1638(5) 0.0961(6) 1.5779(3) 0.0356(11) Uani 1 d . . .
C15 C 1.0122(6) 0.1402(5) 0.9347(2) 0.0319(10) Uani 1 d . . .
C31 C 1.2908(6) 0.2594(7) 0.9290(3) 0.0401(12) Uani 1 d . . .
H31A H 1.377(7) 0.316(7) 0.960(4) 0.048 Uiso 1 d . . R
C22 C 0.6753(6) 0.1550(5) 0.7505(3) 0.0352(11) Uani 1 d . . .
H22 H 0.6962 0.2458 0.7306 0.042 Uiso 1 calc . . R
C3 C 1.1068(6) 0.4902(6) 1.3158(3) 0.0342(11) Uani 1 d . . .
H3 H 1.0884 0.5412 1.3541 0.041 Uiso 1 calc . . R
C30 C 1.1474(6) 0.2519(5) 0.9598(2) 0.0315(10) Uani 1 d . . .
C6 C 1.1588(6) 0.3402(5) 1.2012(3) 0.0342(11) Uani 1 d . . .
H6 H 1.1769 0.2891 1.1629 0.041 Uiso 1 calc . . R
C20 C 0.5691(5) -0.1041(5) 0.7372(3) 0.0307(10) Uani 1 d . . .
H20 H 0.5197 -0.1890 0.7082 0.037 Uiso 1 calc . . R
C13 C 0.7455(7) 0.1947(8) 1.0632(4) 0.0579(16) Uani 1 d . . .
H13A H 0.6853 0.2343 1.0349 0.087 Uiso 1 calc . . GR
H13B H 0.7736 0.2420 1.1115 0.087 Uiso 1 calc . . GR
H13C H 0.6896 0.0922 1.0682 0.087 Uiso 1 calc . . GR
C12 C 0.8849(6) 0.2196(6) 1.0234(2) 0.0314(10) Uani 1 d . . .
C8 C 1.0237(7) 0.4428(6) 1.1067(3) 0.0398(12) Uani 1 d . . .
H8A H 0.9239 0.4390 1.1081 0.048 Uiso 1 calc . . R
H8B H 1.0873 0.5396 1.0920 0.048 Uiso 1 calc . . R
C1 C 1.2585(4) 0.4086(5) 1.4078(2) 0.0237(9) Uani 1 d . . .
C4 C 1.0507(6) 0.4954(6) 1.2444(3) 0.0349(11) Uani 1 d . . .
H4 H 0.9935 0.5489 1.2356 0.042 Uiso 1 calc . . R
C9 C 1.0201(6) 0.3354(5) 1.0470(2) 0.0313(10) Uani 1 d . . .
C16 C 1.0081(7) 0.0330(6) 0.8749(3) 0.0466(13) Uani 1 d . . .
H16A H 1.0519 -0.0301 0.8950 0.070 Uiso 1 calc . . GR
H16B H 1.0632 0.0848 0.8347 0.070 Uiso 1 calc . . GR
H16C H 0.9066 -0.0240 0.8571 0.070 Uiso 1 calc . . GR
C10 C 1.1511(6) 0.3521(5) 1.0150(2) 0.0330(10) Uani 1 d . . .
H31B H 1.293(6) 0.164(7) 0.927(3) 0.040 Uiso 1 d . . 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
Ce1 O5 2.436(3) 1_656 ?
Ce1 O6 2.425(3) 1_556 ?
Ce1 O1W 2.616(4) . ?
Ce1 O4 2.418(3) 2_757 ?
Ce1 O7 2.491(3) 2_867 ?
Ce1 O2 2.488(3) . ?
Ce1 O3 2.493(3) 2_868 ?
Ce1 O1 2.579(3) . ?
O5 Ce1 2.436(3) 1_454 ?
O5 C24 1.256(5) . ?
O6 Ce1 2.425(3) 1_554 ?
O6 C38 1.266(5) . ?
O4 Ce1 2.418(3) 2_757 ?
O4 C24 1.237(5) . ?
O7 Ce1 2.491(3) 2_867 ?
O7 C38 1.254(6) . ?
O2 C1 1.255(5) . ?
O3 Ce1 2.493(3) 2_868 ?
O3 C1 1.271(5) . ?
O1 C26 1.253(6) . ?
N1 C25 1.450(8) . ?
N1 C29 1.449(8) . ?
N1 C26 1.320(7) . ?
C28 C27 1.502(8) . ?
C28 C29 1.463(11) . ?
C38 C35 1.495(6) . ?
C27 C26 1.511(8) . ?
C14 C17 1.523(7) . ?
C14 C15 1.399(7) . ?
C14 C12 1.397(7) . ?
C17 C18 1.522(6) . ?
C5 C6 1.386(7) . ?
C5 C8 1.525(6) . ?
C5 C4 1.388(7) . ?
C36 C35 1.382(6) . ?
C36 C37 1.386(7) . ?
C2 C7 1.385(6) . ?
C2 C3 1.386(7) . ?
C2 C1 1.501(6) . ?
C34 C33 1.382(7) . ?
C34 C35 1.383(7) . ?
C24 C21 1.506(6) . ?
C7 C6 1.391(7) . ?
C33 C32 1.389(7) . ?
C23 C18 1.382(7) . ?
C23 C22 1.383(7) . ?
C32 C37 1.382(7) . ?
C32 C31 1.513(6) . ?
C21 C22 1.380(6) . ?
C21 C20 1.388(6) . ?
C19 C18 1.379(7) . ?
C19 C20 1.393(6) . ?
C11 C10 1.519(7) . ?
C15 C30 1.394(7) . ?
C15 C16 1.509(7) . ?
C31 C30 1.525(7) . ?
C3 C4 1.377(7) . ?
C30 C10 1.403(7) . ?
C13 C12 1.523(8) . ?
C12 C9 1.404(7) . ?
C8 C9 1.511(7) . ?
C9 C10 1.397(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
O5 Ce1 O1W 70.90(13) 1_656 . ?
O5 Ce1 O7 139.80(12) 1_656 2_867 ?
O5 Ce1 O2 146.09(12) 1_656 . ?
O5 Ce1 O3 82.13(11) 1_656 2_868 ?
O5 Ce1 O1 70.30(13) 1_656 . ?
O6 Ce1 O5 85.94(12) 1_556 1_656 ?
O6 Ce1 O1W 138.42(13) 1_556 . ?
O6 Ce1 O7 117.92(11) 1_556 2_867 ?
O6 Ce1 O2 80.11(11) 1_556 . ?
O6 Ce1 O3 70.32(11) 1_556 2_868 ?
O6 Ce1 O1 75.72(12) 1_556 . ?
O4 Ce1 O5 92.20(11) 2_757 1_656 ?
O4 Ce1 O6 149.25(13) 2_757 1_556 ?
O4 Ce1 O1W 68.04(13) 2_757 . ?
O4 Ce1 O7 82.33(11) 2_757 2_867 ?
O4 Ce1 O2 84.68(11) 2_757 . ?
O4 Ce1 O3 139.85(12) 2_757 2_868 ?
O4 Ce1 O1 74.79(13) 2_757 . ?
O7 Ce1 O1W 70.15(13) 2_867 . ?
O7 Ce1 O3 77.22(11) 2_867 2_868 ?
O7 Ce1 O1 143.34(12) 2_867 . ?
O2 Ce1 O1W 136.56(12) . . ?
O2 Ce1 O7 73.32(11) . 2_867 ?
O2 Ce1 O3 120.82(11) . 2_868 ?
O2 Ce1 O1 76.34(12) . . ?
O3 Ce1 O1W 72.60(12) 2_868 . ?
O3 Ce1 O1 137.34(11) 2_868 . ?
O1 Ce1 O1W 124.01(13) . . ?
C24 O5 Ce1 142.4(3) . 1_454 ?
C38 O6 Ce1 179.7(3) . 1_554 ?
C24 O4 Ce1 173.2(3) . 2_757 ?
C38 O7 Ce1 117.0(3) . 2_867 ?
C1 O2 Ce1 138.5(3) . . ?
C1 O3 Ce1 129.2(3) . 2_868 ?
C26 O1 Ce1 132.8(3) . . ?
C29 N1 C25 123.1(5) . . ?
C26 N1 C25 124.1(5) . . ?
C26 N1 C29 112.9(5) . . ?
C29 C28 C27 106.7(6) . . ?
O6 C38 C35 118.1(4) . . ?
O7 C38 O6 123.4(4) . . ?
O7 C38 C35 118.5(4) . . ?
C28 C27 C26 104.3(5) . . ?
C15 C14 C17 118.6(5) . . ?
C12 C14 C17 121.7(5) . . ?
C12 C14 C15 119.7(4) . . ?
C18 C17 C14 115.1(4) . . ?
C6 C5 C8 123.2(4) . . ?
C6 C5 C4 117.4(4) . . ?
C4 C5 C8 119.3(4) . . ?
C35 C36 C37 120.6(5) . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 120.1(4) . . ?
C3 C2 C1 121.2(4) . . ?
C33 C34 C35 120.5(5) . . ?
O5 C24 C21 116.8(4) . . ?
O4 C24 O5 124.9(4) . . ?
O4 C24 C21 118.3(4) . . ?
C2 C7 C6 120.2(4) . . ?
C34 C33 C32 121.3(5) . . ?
C18 C23 C22 121.2(5) . . ?
C33 C32 C31 120.5(5) . . ?
C37 C32 C33 117.7(4) . . ?
C37 C32 C31 121.8(5) . . ?
C36 C35 C38 120.5(4) . . ?
C36 C35 C34 118.6(4) . . ?
C34 C35 C38 120.8(4) . . ?
C32 C37 C36 121.2(5) . . ?
C22 C21 C24 119.8(4) . . ?
C22 C21 C20 119.1(4) . . ?
C20 C21 C24 121.1(4) . . ?
C18 C19 C20 121.5(4) . . ?
N1 C29 C28 105.9(5) . . ?
C23 C18 C17 121.7(4) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 C23 118.0(4) . . ?
O1 C26 N1 124.3(5) . . ?
O1 C26 C27 126.7(5) . . ?
N1 C26 C27 109.0(5) . . ?
C14 C15 C16 119.6(5) . . ?
C30 C15 C14 120.4(4) . . ?
C30 C15 C16 119.9(5) . . ?
C32 C31 C30 116.0(4) . . ?
C21 C22 C23 120.5(4) . . ?
C4 C3 C2 120.7(4) . . ?
C15 C30 C31 119.2(5) . . ?
C15 C30 C10 120.0(5) . . ?
C10 C30 C31 120.8(5) . . ?
C5 C6 C7 121.5(4) . . ?
C21 C20 C19 119.6(4) . . ?
C14 C12 C13 120.4(5) . . ?
C14 C12 C9 120.0(5) . . ?
C9 C12 C13 119.6(5) . . ?
C9 C8 C5 117.4(4) . . ?
O2 C1 O3 125.5(4) . . ?
O2 C1 C2 117.3(4) . . ?
O3 C1 C2 117.2(4) . . ?
C3 C4 C5 121.6(4) . . ?
C12 C9 C8 120.0(5) . . ?
C10 C9 C12 120.1(4) . . ?
C10 C9 C8 119.9(5) . . ?
C30 C10 C11 119.3(5) . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 C30 119.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2337
_database_code_depnum_ccdc_archive 'CCDC 1035916'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2014-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H38 N O8 Pr'
_chemical_formula_sum            'C38 H0.50 N O8 Pr'
_chemical_formula_weight         739.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Nd'
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'
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'
Pr Pr -2.4164 10.2820 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8432(3)
_cell_length_b                   10.0408(3)
_cell_length_c                   18.0453(7)
_cell_angle_alpha                90.135(3)
_cell_angle_beta                 93.963(3)
_cell_angle_gamma                113.872(3)
_cell_volume                     1626.10(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    295
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    11.958
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             717
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10338
_diffrn_reflns_theta_full        62.00
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         4.82
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   92.0000   15.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   47.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   14.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega    4.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega  127.00  172.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   89.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   90.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   51.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   48.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 20 omega   84.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 21 omega  105.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega   86.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 23 omega   62.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 24 omega   73.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   58.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 28 omega   61.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 29 omega   45.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 30 omega  -74.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 123

#__ type_ start__ end____ width___ exp.time_
 31 omega  -69.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 32 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 103
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      -0.1161753000
_diffrn_orient_matrix_UB_12      0.0087664000
_diffrn_orient_matrix_UB_13      -0.0593015000
_diffrn_orient_matrix_UB_21      -0.1246192000
_diffrn_orient_matrix_UB_22      -0.0769678000
_diffrn_orient_matrix_UB_23      0.0518822000
_diffrn_orient_matrix_UB_31      0.0209614000
_diffrn_orient_matrix_UB_32      0.1489364000
_diffrn_orient_matrix_UB_33      0.0335110000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4806
_reflns_number_total             5124
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         7.336
_refine_diff_density_min         -2.771
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.1042
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1425P)²+68.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.2919
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C10(H10A,H10B), C18(H18A,H18B), C36(H36A,H36B), C35(H35A,
 H35B), C37(H37A,H37B)
2.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C13(H13), C31(H31), C20(H20), C24(H24), C23(H23),
 C28(H28), C21(H21), C32(H32), C29(H29), C16(H16)
2.e Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C38(H38A,H38B,H38C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pr1 Pr 0.00715(8) 0.27666(8) -0.00319(4) 0.0171(3) Uani 1 1 d . . .
O1 O 0.9393(13) 0.4120(13) 0.0859(6) 0.033(3) Uani 1 1 d . . .
O5 O 0.0596(16) -0.0616(15) 0.0819(7) 0.044(3) Uani 1 1 d . . .
O6 O 0.0729(15) 0.1608(13) 0.1023(6) 0.038(3) Uani 1 1 d . . .
O4 O 0.8040(13) 0.3092(13) 0.9224(6) 0.031(3) Uani 1 1 d . . .
O2 O 0.8876(14) 0.5992(13) 0.1163(6) 0.034(3) Uani 1 1 d . . .
O8 O -0.2286(14) 0.0874(14) 0.0457(7) 0.040(3) Uani 1 1 d . . .
O7 O 0.2370(16) 0.2252(17) -0.0303(8) 0.053(4) Uani 1 1 d . . .
H7A H 0.2400 0.1308 -0.0317 0.080 Uiso 1 1 d R . .
H7B H 0.3330 0.2975 -0.0404 0.080 Uiso 1 1 d R . .
O3 O 0.7704(13) 0.5108(13) 0.9541(6) 0.033(3) Uani 1 1 d . . .
C33 C 0.0772(17) 0.0424(16) 0.1230(8) 0.024(3) Uani 1 1 d . . .
C27 C 0.183(2) 0.0121(19) 0.3565(9) 0.035(4) Uani 1 1 d . . .
C12 C 0.658(2) 0.3403(19) 0.7011(9) 0.036(4) Uani 1 1 d . . .
H12 H 0.6750 0.2887 0.6626 0.043 Uiso 1 1 calc R . .
C14 C 0.6901(19) 0.4079(17) 0.8310(9) 0.030(4) Uani 1 1 d . . .
C30 C 0.1039(18) 0.0304(18) 0.2050(9) 0.027(3) Uani 1 1 d . . .
C1 C 0.382(2) 0.127(2) 0.4651(9) 0.034(4) Uani 1 1 d . . .
C25 C 0.9007(17) 0.4826(18) 0.1324(9) 0.028(4) Uani 1 1 d . . .
C15 C 0.608(2) 0.493(2) 0.8163(9) 0.034(4) Uani 1 1 d . . .
H15 H 0.5929 0.5467 0.8544 0.040 Uiso 1 1 calc R . .
C13 C 0.715(2) 0.3322(19) 0.7735(9) 0.033(4) Uani 1 1 d . . .
H13 H 0.7697 0.2762 0.7827 0.040 Uiso 1 1 calc R . .
C31 C 0.0694(19) -0.1054(18) 0.2363(9) 0.033(4) Uani 1 1 d . . .
H31 H 0.0223 -0.1905 0.2072 0.039 Uiso 1 1 calc R . .
C20 C 0.791(2) 0.438(2) 0.3293(10) 0.045(5) Uani 1 1 d . . .
H20 H 0.7510 0.4817 0.3621 0.055 Uiso 1 1 calc R . .
C24 C 0.881(2) 0.260(2) 0.3012(10) 0.042(4) Uani 1 1 d . . .
H24 H 0.9049 0.1823 0.3152 0.051 Uiso 1 1 calc R . .
C22 C 0.8743(17) 0.4290(17) 0.2087(9) 0.026(3) Uani 1 1 d . . .
C3 C 0.647(2) 0.252(2) 0.4589(9) 0.035(4) Uani 1 1 d . . .
C23 C 0.907(2) 0.311(2) 0.2317(10) 0.038(4) Uani 1 1 d . . .
H23 H 0.9474 0.2673 0.1990 0.046 Uiso 1 1 calc R . .
N1 N -0.3930(19) 0.0233(19) 0.1374(9) 0.046(4) Uani 1 1 d . . .
C28 C 0.214(2) 0.147(2) 0.3242(10) 0.043(5) Uani 1 1 d . . .
H28 H 0.2607 0.2326 0.3531 0.052 Uiso 1 1 calc R . .
C19 C 0.819(2) 0.320(2) 0.3524(9) 0.037(4) Uani 1 1 d . . .
C4 C 0.649(2) 0.3519(19) 0.5157(8) 0.034(4) Uani 1 1 d . . .
C21 C 0.819(2) 0.493(2) 0.2607(10) 0.041(4) Uani 1 1 d . . .
H21 H 0.8018 0.5753 0.2483 0.049 Uiso 1 1 calc R . .
C26 C 0.235(2) 0.000(2) 0.4361(10) 0.042(5) Uani 1 1 d . . .
H26A H 0.2480 -0.0905 0.4404 0.051 Uiso 1 1 calc R . .
H26B H 0.1571 -0.0055 0.4677 0.051 Uiso 1 1 calc R . .
C10 C 0.522(2) 0.442(2) 0.6059(9) 0.040(4) Uani 1 1 d . . .
H10A H 0.4218 0.4362 0.6071 0.048 Uiso 1 1 calc R . .
H10B H 0.5844 0.5396 0.5914 0.048 Uiso 1 1 calc R . .
C11 C 0.577(2) 0.4220(19) 0.6856(9) 0.033(4) Uani 1 1 d . . .
C5 C 0.522(2) 0.336(2) 0.5463(9) 0.035(4) Uani 1 1 d . . .
C7 C 0.247(3) 0.195(3) 0.5630(14) 0.062(6) Uani 1 1 d . . .
H7C H 0.1849 0.0928 0.5632 0.093 Uiso 1 1 calc R . .
H7D H 0.1933 0.2449 0.5377 0.093 Uiso 1 1 calc R . .
H7E H 0.2757 0.2329 0.6132 0.093 Uiso 1 1 calc R . .
C34 C -0.3349(19) 0.095(2) 0.0779(10) 0.039(4) Uani 1 1 d . . .
C38 C -0.337(3) -0.073(3) 0.1761(14) 0.069(7) Uani 1 1 d . . .
H38A H -0.2653 -0.0874 0.1476 0.104 Uiso 1 1 calc R . .
H38B H -0.4184 -0.1650 0.1825 0.104 Uiso 1 1 calc R . .
H38C H -0.2912 -0.0299 0.2239 0.104 Uiso 1 1 calc R . .
C2 C 0.512(2) 0.1407(19) 0.4344(8) 0.033(4) Uani 1 1 d . . .
C9 C 0.509(3) 0.034(2) 0.3743(10) 0.049(5) Uani 1 1 d . . .
H9A H 0.4110 -0.0433 0.3679 0.073 Uiso 1 1 calc R . .
H9B H 0.5800 -0.0062 0.3884 0.073 Uiso 1 1 calc R . .
H9C H 0.5335 0.0832 0.3284 0.073 Uiso 1 1 calc R . .
C32 C 0.106(2) -0.112(2) 0.3109(10) 0.041(4) Uani 1 1 d . . .
H32 H 0.0786 -0.2025 0.3318 0.049 Uiso 1 1 calc R . .
C29 C 0.175(2) 0.1539(19) 0.2492(10) 0.040(4) Uani 1 1 d . . .
H29 H 0.1986 0.2445 0.2284 0.048 Uiso 1 1 calc R . .
C17 C 0.7590(16) 0.4093(17) 0.9082(9) 0.025(3) Uani 1 1 d . . .
C18 C 0.791(2) 0.261(2) 0.4294(9) 0.042(4) Uani 1 1 d . . .
H18A H 0.8739 0.3226 0.4635 0.050 Uiso 1 1 calc R . .
H18B H 0.7910 0.1644 0.4293 0.050 Uiso 1 1 calc R . .
C16 C 0.550(2) 0.495(2) 0.7445(9) 0.039(4) Uani 1 1 d . . .
H16 H 0.4909 0.5468 0.7354 0.047 Uiso 1 1 calc R . .
C6 C 0.384(2) 0.218(2) 0.5236(9) 0.035(4) Uani 1 1 d . . .
C8 C 0.799(2) 0.477(3) 0.5388(13) 0.057(6) Uani 1 1 d . . .
H8A H 0.7868 0.5360 0.5773 0.086 Uiso 1 1 calc R . .
H8B H 0.8364 0.5349 0.4966 0.086 Uiso 1 1 calc R . .
H8C H 0.8690 0.4374 0.5569 0.086 Uiso 1 1 calc R . .
C36 C -0.525(3) 0.167(3) 0.1121(15) 0.072(7) Uani 1 1 d . . .
H36A H -0.6245 0.1448 0.0895 0.087 Uiso 1 1 calc R . .
H36B H -0.4943 0.2544 0.1434 0.087 Uiso 1 1 calc R . .
C35 C -0.420(2) 0.189(2) 0.0539(12) 0.050(5) Uani 1 1 d . . .
H35A H -0.3524 0.2910 0.0521 0.060 Uiso 1 1 calc R . .
H35B H -0.4730 0.1570 0.0054 0.060 Uiso 1 1 calc R . .
C37 C -0.524(3) 0.042(3) 0.1574(16) 0.079(9) Uani 1 1 d . . .
H37A H -0.5174 0.0647 0.2101 0.095 Uiso 1 1 calc R . .
H37B H -0.6133 -0.0457 0.1451 0.095 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
Pr1 O1 2.398(11) 1_455 ?
Pr1 O5 2.413(13) 2 ?
Pr1 O6 2.418(10) . ?
Pr1 O4 2.463(11) 1_454 ?
Pr1 O2 2.459(11) 2_665 ?
Pr1 O8 2.549(12) . ?
Pr1 O7 2.593(13) . ?
Pr1 O3 2.464(11) 2_666 ?
O1 Pr1 2.398(11) 1_655 ?
O1 C25 1.27(2) . ?
O5 Pr1 2.413(13) 2 ?
O5 C33 1.23(2) . ?
O6 C33 1.263(19) . ?
O4 Pr1 2.463(11) 1_656 ?
O4 C17 1.27(2) . ?
O2 Pr1 2.459(11) 2_665 ?
O2 C25 1.26(2) . ?
O8 C34 1.26(2) . ?
O3 Pr1 2.464(11) 2_666 ?
O3 C17 1.28(2) . ?
C33 C30 1.50(2) . ?
C27 C28 1.40(3) . ?
C27 C26 1.51(2) . ?
C27 C32 1.39(3) . ?
C12 C13 1.40(2) . ?
C12 C11 1.37(3) . ?
C14 C15 1.41(2) . ?
C14 C13 1.38(2) . ?
C14 C17 1.50(2) . ?
C30 C31 1.40(2) . ?
C30 C29 1.37(3) . ?
C1 C26 1.55(3) . ?
C1 C2 1.39(3) . ?
C1 C6 1.39(3) . ?
C25 C22 1.48(2) . ?
C15 C16 1.38(2) . ?
C31 C32 1.38(2) . ?
C20 C19 1.39(3) . ?
C20 C21 1.36(3) . ?
C24 C23 1.36(3) . ?
C24 C19 1.40(3) . ?
C22 C23 1.41(2) . ?
C22 C21 1.39(2) . ?
C3 C4 1.42(3) . ?
C3 C2 1.39(3) . ?
C3 C18 1.52(3) . ?
N1 C34 1.32(2) . ?
N1 C38 1.45(3) . ?
N1 C37 1.44(3) . ?
C28 C29 1.39(3) . ?
C19 C18 1.51(2) . ?
C4 C5 1.36(3) . ?
C4 C8 1.53(3) . ?
C10 C11 1.54(2) . ?
C10 C5 1.50(3) . ?
C11 C16 1.39(2) . ?
C5 C6 1.43(3) . ?
C7 C6 1.50(3) . ?
C34 C35 1.54(3) . ?
C2 C9 1.51(3) . ?
C36 C35 1.48(3) . ?
C36 C37 1.50(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
O1 Pr1 O5 149.4(4) 1_455 2 ?
O1 Pr1 O6 86.1(4) 1_455 . ?
O1 Pr1 O4 80.5(4) 1_455 1_454 ?
O1 Pr1 O2 117.4(4) 1_455 2_665 ?
O1 Pr1 O8 76.3(4) 1_455 . ?
O1 Pr1 O7 138.5(4) 1_455 . ?
O1 Pr1 O3 70.0(4) 1_455 2_666 ?
O5 Pr1 O6 92.0(4) 2 . ?
O5 Pr1 O4 84.3(4) 2 1_454 ?
O5 Pr1 O2 82.6(4) 2 2_665 ?
O5 Pr1 O8 74.4(4) 2 . ?
O5 Pr1 O7 67.9(5) 2 . ?
O5 Pr1 O3 140.0(4) 2 2_666 ?
O6 Pr1 O4 146.0(4) . 1_454 ?
O6 Pr1 O2 140.1(4) . 2_665 ?
O6 Pr1 O8 70.4(4) . . ?
O6 Pr1 O7 70.8(5) . . ?
O6 Pr1 O3 82.7(4) . 2_666 ?
O4 Pr1 O8 76.1(4) 1_454 . ?
O4 Pr1 O7 136.2(4) 1_454 . ?
O4 Pr1 O3 120.7(4) 1_454 2_666 ?
O2 Pr1 O4 73.0(4) 2_665 1_454 ?
O2 Pr1 O8 143.0(4) 2_665 . ?
O2 Pr1 O7 70.5(4) 2_665 . ?
O2 Pr1 O3 76.9(4) 2_665 2_666 ?
O8 Pr1 O7 123.6(5) . . ?
O3 Pr1 O8 137.9(4) 2_666 . ?
O3 Pr1 O7 73.0(5) 2_666 . ?
C25 O1 Pr1 178.8(11) . 1_655 ?
C33 O5 Pr1 173.0(12) . 2 ?
C33 O6 Pr1 142.9(10) . . ?
C17 O4 Pr1 138.8(10) . 1_656 ?
C25 O2 Pr1 119.0(10) . 2_665 ?
C34 O8 Pr1 133.8(12) . . ?
C17 O3 Pr1 129.8(10) . 2_666 ?
O5 C33 O6 125.4(15) . . ?
O5 C33 C30 118.6(14) . . ?
O6 C33 C30 116.0(14) . . ?
C28 C27 C26 122.1(16) . . ?
C32 C27 C28 116.7(15) . . ?
C32 C27 C26 121.1(16) . . ?
C11 C12 C13 121.8(16) . . ?
C15 C14 C17 119.7(15) . . ?
C13 C14 C15 119.6(15) . . ?
C13 C14 C17 120.6(15) . . ?
C31 C30 C33 120.7(14) . . ?
C29 C30 C33 120.0(14) . . ?
C29 C30 C31 119.1(15) . . ?
C2 C1 C26 117.9(17) . . ?
C6 C1 C26 120.8(16) . . ?
C6 C1 C2 121.2(17) . . ?
O1 C25 C22 119.1(15) . . ?
O2 C25 O1 122.1(15) . . ?
O2 C25 C22 118.8(14) . . ?
C16 C15 C14 119.2(16) . . ?
C14 C13 C12 119.5(16) . . ?
C32 C31 C30 119.0(16) . . ?
C21 C20 C19 122.5(17) . . ?
C23 C24 C19 122.3(17) . . ?
C23 C22 C25 120.3(15) . . ?
C21 C22 C25 122.3(15) . . ?
C21 C22 C23 117.4(15) . . ?
C4 C3 C18 120.5(17) . . ?
C2 C3 C4 119.1(17) . . ?
C2 C3 C18 120.3(17) . . ?
C24 C23 C22 120.4(16) . . ?
C34 N1 C38 123.4(18) . . ?
C34 N1 C37 113.8(18) . . ?
C37 N1 C38 122.7(18) . . ?
C29 C28 C27 120.3(17) . . ?
C20 C19 C24 116.3(16) . . ?
C20 C19 C18 122.4(17) . . ?
C24 C19 C18 121.3(17) . . ?
C3 C4 C8 117.2(17) . . ?
C5 C4 C3 120.4(17) . . ?
C5 C4 C8 122.3(18) . . ?
C20 C21 C22 120.8(17) . . ?
C27 C26 C1 114.5(15) . . ?
C5 C10 C11 117.2(15) . . ?
C12 C11 C10 123.0(16) . . ?
C12 C11 C16 117.9(15) . . ?
C16 C11 C10 119.0(16) . . ?
C4 C5 C10 120.9(17) . . ?
C4 C5 C6 120.6(17) . . ?
C6 C5 C10 118.5(17) . . ?
O8 C34 N1 126.1(19) . . ?
O8 C34 C35 125.3(16) . . ?
N1 C34 C35 108.5(16) . . ?
C1 C2 C9 120.5(17) . . ?
C3 C2 C1 120.1(16) . . ?
C3 C2 C9 119.3(17) . . ?
C31 C32 C27 123.1(16) . . ?
C30 C29 C28 121.7(16) . . ?
O4 C17 O3 124.8(14) . . ?
O4 C17 C14 116.9(14) . . ?
O3 C17 C14 118.3(14) . . ?
C19 C18 C3 115.3(15) . . ?
C15 C16 C11 121.8(16) . . ?
C1 C6 C5 118.2(16) . . ?
C1 C6 C7 122.0(18) . . ?
C5 C6 C7 119.8(18) . . ?
C35 C36 C37 107(2) . . ?
C36 C35 C34 103.9(17) . . ?
N1 C37 C36 104.2(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1035917'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H54 Eu2 O15'
_chemical_formula_weight         1391.01

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'
Eu Eu -8.9294 11.1857 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   32.8077(5)
_cell_length_b                   35.0306(5)
_cell_length_c                   5.73210(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6587.8(2)
_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       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    13.997
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1571
_exptl_absorpt_correction_T_max  0.4006
_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            23642
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         70.46
_reflns_number_total             6295
_reflns_number_gt                4492
_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)+(0.1939P)²+96.0356P] 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         6295
_refine_ls_number_parameters     355
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1415
_refine_ls_wR_factor_ref         0.3963
_refine_ls_wR_factor_gt          0.3691
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.036
_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
Eu1 Eu 0.95634(4) 0.7500 0.1274(6) 0.1487(13) Uani 1 2 d S . .
Eu2 Eu 0.81795(4) 0.7500 0.4483(3) 0.0716(5) Uani 1 2 d S . .
O8 O 0.9056(3) 0.7090(3) 0.067(3) 0.113(5) Uani 1 1 d . . .
O7 O 0.8523(5) 0.7000(3) 0.292(3) 0.102(4) Uani 1 1 d . . .
O4 O 0.8072(3) 0.7034(2) 0.737(2) 0.074(3) Uani 1 1 d . . .
C4 C 0.6634(3) 0.5400(3) 0.935(3) 0.056(4) Uani 1 1 d . . .
O3 O 0.7633(4) 0.7038(3) 0.458(2) 0.086(3) Uani 1 1 d . . .
C29 C 0.6192(4) 0.4321(3) 0.528(3) 0.057(3) Uani 1 1 d . . .
C5 C 0.6620(3) 0.5149(3) 0.750(3) 0.071(5) Uani 1 1 d . . .
C2 C 0.5904(3) 0.5381(3) 0.969(2) 0.048(3) Uani 1 1 d . . .
C18 C 0.7045(4) 0.5531(5) 1.031(3) 0.081(5) Uani 1 1 d . . .
H18A H 0.7016 0.5574 1.1973 0.098 Uiso 1 1 calc R . .
H18B H 0.7239 0.5325 1.0105 0.098 Uiso 1 1 calc R . .
C25 C 0.7770(5) 0.6888(3) 0.640(4) 0.071(4) Uani 1 1 d . . .
C33 C 0.6363(4) 0.4176(3) 0.725(3) 0.059(3) Uani 1 1 d . . .
H33 H 0.6479 0.4342 0.8322 0.070 Uiso 1 1 calc R . .
C1 C 0.5882(3) 0.5130(3) 0.784(2) 0.046(3) Uani 1 1 d . . .
C27 C 0.8804(4) 0.6463(3) 0.116(3) 0.060(4) Uani 1 1 d . . .
C32 C 0.6367(4) 0.3788(3) 0.770(3) 0.058(3) Uani 1 1 d . . .
H32 H 0.6488 0.3697 0.9054 0.070 Uiso 1 1 calc R . .
C7 C 0.5469(4) 0.4968(4) 0.716(3) 0.072(5) Uani 1 1 d . . .
H7A H 0.5415 0.4742 0.8051 0.107 Uiso 1 1 calc R . .
H7B H 0.5470 0.4906 0.5526 0.107 Uiso 1 1 calc R . .
H7C H 0.5261 0.5155 0.7459 0.107 Uiso 1 1 calc R . .
C31 C 0.6014(4) 0.3679(3) 0.417(3) 0.065(4) Uani 1 1 d . . .
H31 H 0.5894 0.3511 0.3120 0.078 Uiso 1 1 calc R . .
O6 O 0.8784(5) 0.7500 0.649(3) 0.079(4) Uani 1 2 d S . .
H6A H 0.9001 0.7441 0.7210 0.095 Uiso 0.50 1 d PR . .
H6B H 0.8749 0.7738 0.6286 0.095 Uiso 0.50 1 d PR . .
C3 C 0.6280(3) 0.5535(3) 1.042(3) 0.055(3) Uani 1 1 d . . .
C8 C 0.7015(5) 0.5011(5) 0.642(5) 0.107(8) Uani 1 1 d . . .
H8A H 0.7212 0.5214 0.6448 0.160 Uiso 1 1 calc R . .
H8B H 0.6967 0.4934 0.4840 0.160 Uiso 1 1 calc R . .
H8C H 0.7117 0.4798 0.7300 0.160 Uiso 1 1 calc R . .
C10 C 0.5531(4) 0.5502(4) 1.111(3) 0.062(4) Uani 1 1 d . . .
H10A H 0.5331 0.5298 1.1035 0.074 Uiso 1 1 calc R . .
H10B H 0.5613 0.5529 1.2727 0.074 Uiso 1 1 calc R . .
C28 C 0.6209(5) 0.4747(4) 0.463(3) 0.074(4) Uani 1 1 d . . .
H28A H 0.6441 0.4790 0.3620 0.088 Uiso 1 1 calc R . .
H28B H 0.5965 0.4812 0.3754 0.088 Uiso 1 1 calc R . .
C22 C 0.7587(4) 0.6535(3) 0.740(3) 0.063(4) Uani 1 1 d . . .
C6 C 0.6240(4) 0.5009(3) 0.669(3) 0.053(3) Uani 1 1 d . . .
C19 C 0.7224(4) 0.5887(4) 0.924(3) 0.069(4) Uani 1 1 d . . .
C30 C 0.6007(5) 0.4067(4) 0.370(3) 0.065(4) Uani 1 1 d . . .
H30 H 0.5882 0.4159 0.2357 0.078 Uiso 1 1 calc R . .
C20 C 0.7085(5) 0.6042(5) 0.728(3) 0.084(5) Uani 1 1 d . . .
H20 H 0.6859 0.5933 0.6550 0.101 Uiso 1 1 calc R . .
C21 C 0.7264(5) 0.6360(5) 0.628(4) 0.083(5) Uani 1 1 d . . .
H21 H 0.7169 0.6456 0.4867 0.099 Uiso 1 1 calc R . .
C9 C 0.6295(5) 0.5827(5) 1.235(3) 0.078(5) Uani 1 1 d . . .
H9C H 0.6573 0.5901 1.2623 0.118 Uiso 1 1 calc R . .
H9D H 0.6184 0.5719 1.3750 0.118 Uiso 1 1 calc R . .
H9E H 0.6139 0.6047 1.1911 0.118 Uiso 1 1 calc R . .
O5 O 0.7898(2) 0.7500 0.0835(15) 0.106(6) Uani 1 2 d S . .
H5A H 0.7810 0.7727 0.0702 0.127 Uiso 0.50 1 d PR . .
H5B H 0.8010 0.7398 -0.0349 0.127 Uiso 0.50 1 d PR . .
C24 C 0.7545(2) 0.6062 1.0392(15) 0.084(5) Uani 1 1 d R . .
H24A H 0.7642 0.5961 1.1785 0.100 Uiso 1 1 calc R . .
C23 C 0.7724(2) 0.6397 0.9435(15) 0.078(5) Uani 1 1 d R . .
H23A H 0.7935 0.6519 1.0217 0.094 Uiso 1 1 calc R . .
C26 C 0.8807(2) 0.6886 0.1596(15) 0.087(6) Uani 1 1 d R . .
O2 O 0.4826(2) 0.7079 0.6508(15) 0.146(6) Uani 1 1 d RU . .
C17 C 0.4761(2) 0.6928 0.8728(15) 0.134(8) Uani 1 1 d RU . .
O1 O 0.4530(2) 0.7083 1.0123(15) 0.189(9) Uani 1 1 d RU . .
O9 O 1.0210(2) 0.7503 0.3066(15) 0.40(4) Uani 1 2 d SR . .
H9A H 1.0320 0.7718 0.2882 0.484 Uiso 0.50 1 d PR . .
H9B H 1.0359 0.7302 0.3006 0.484 Uiso 0.50 1 d PR . .
C11 C 0.5330(3) 0.5868(2) 1.0347(19) 0.066(4) Uani 1 1 d G . .
C16 C 0.5435(3) 0.6056(3) 0.8298(18) 0.074(4) Uani 1 1 d G . .
H16 H 0.5629 0.5951 0.7306 0.089 Uiso 1 1 calc R . .
C15 C 0.5249(3) 0.6400(3) 0.773(2) 0.095(6) Uani 1 1 d G . .
H15 H 0.5320 0.6526 0.6360 0.113 Uiso 1 1 calc R . .
C14 C 0.4959(3) 0.6557(2) 0.921(3) 0.118(10) Uani 1 1 d G . .
C13 C 0.4853(3) 0.6369(3) 1.126(3) 0.129(11) Uani 1 1 d G . .
H13 H 0.4659 0.6473 1.2253 0.155 Uiso 1 1 calc R . .
C12 C 0.5039(3) 0.6024(3) 1.183(2) 0.103(7) Uani 1 1 d G . .
H12 H 0.4968 0.5899 1.3199 0.124 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
Eu1 O8 2.226(10) . ?
Eu1 O8 2.226(10) 8_575 ?
Eu1 O2 2.337(7) 3_565 ?
Eu1 O2 2.337(7) 6_656 ?
Eu1 O9 2.356(7) . ?
Eu1 O1 2.531(8) 3_566 ?
Eu1 O1 2.531(8) 6_657 ?
Eu2 O7 2.268(10) 8_575 ?
Eu2 O7 2.268(10) . ?
Eu2 O5 2.286(8) . ?
Eu2 O6 2.290(18) . ?
Eu2 O4 2.349(10) 8_575 ?
Eu2 O4 2.349(10) . ?
Eu2 O3 2.415(11) . ?
Eu2 O3 2.415(11) 8_575 ?
Eu2 C25 2.758(13) . ?
Eu2 C25 2.758(13) 8_575 ?
O8 C26 1.209(12) . ?
O7 C26 1.265(14) . ?
O4 C25 1.246(19) . ?
C4 C5 1.38(2) . ?
C4 C3 1.395(18) . ?
C4 C18 1.526(17) . ?
O3 C25 1.25(2) . ?
C29 C33 1.35(2) . ?
C29 C30 1.41(2) . ?
C29 C28 1.541(15) . ?
C5 C6 1.418(19) . ?
C5 C8 1.516(18) . ?
C2 C1 1.376(18) . ?
C2 C3 1.409(15) . ?
C2 C10 1.531(17) . ?
C18 C19 1.507(17) . ?
C25 C22 1.490(17) . ?
C33 C32 1.384(16) . ?
C1 C6 1.412(17) . ?
C1 C7 1.523(15) . ?
C27 C32 1.37(2) 2_664 ?
C27 C31 1.38(2) 2_664 ?
C27 C26 1.503(11) . ?
C32 C27 1.37(2) 2_665 ?
C31 C27 1.38(2) 2_665 ?
C31 C30 1.387(17) . ?
C3 C9 1.51(2) . ?
C10 C11 1.507(15) . ?
C28 C6 1.50(2) . ?
C22 C23 1.341(18) . ?
C22 C21 1.38(2) . ?
C19 C20 1.33(2) . ?
C19 C24 1.385(15) . ?
C20 C21 1.39(2) . ?
C24 C23 1.4236 . ?
O2 C17 1.3954 . ?
O2 Eu1 2.337(7) 6_556 ?
C17 O1 1.2282 . ?
C17 C14 1.479(7) . ?
O1 Eu1 2.531(8) 6_557 ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?

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
O8 Eu1 O8 80.3(6) . 8_575 ?
O8 Eu1 O2 125.2(5) . 3_565 ?
O8 Eu1 O2 76.3(4) 8_575 3_565 ?
O8 Eu1 O2 76.3(4) . 6_656 ?
O8 Eu1 O2 125.2(5) 8_575 6_656 ?
O2 Eu1 O2 78.2(3) 3_565 6_656 ?
O8 Eu1 O9 138.0(4) . . ?
O8 Eu1 O9 137.6(4) 8_575 . ?
O2 Eu1 O9 87.9(3) 3_565 . ?
O2 Eu1 O9 88.1(3) 6_656 . ?
O8 Eu1 O1 117.8(4) . 3_566 ?
O8 Eu1 O1 73.9(5) 8_575 3_566 ?
O2 Eu1 O1 102.05(8) 3_565 3_566 ?
O2 Eu1 O1 159.5(3) 6_656 3_566 ?
O9 Eu1 O1 71.40(16) . 3_566 ?
O8 Eu1 O1 73.9(5) . 6_657 ?
O8 Eu1 O1 117.8(4) 8_575 6_657 ?
O2 Eu1 O1 159.5(3) 3_565 6_657 ?
O2 Eu1 O1 102.05(8) 6_656 6_657 ?
O9 Eu1 O1 71.67(16) . 6_657 ?
O1 Eu1 O1 70.4(2) 3_566 6_657 ?
O7 Eu2 O7 101.1(7) 8_575 . ?
O7 Eu2 O5 80.7(4) 8_575 . ?
O7 Eu2 O5 80.7(4) . . ?
O7 Eu2 O6 76.6(5) 8_575 . ?
O7 Eu2 O6 76.6(5) . . ?
O5 Eu2 O6 143.9(4) . . ?
O7 Eu2 O4 79.4(4) 8_575 8_575 ?
O7 Eu2 O4 152.9(5) . 8_575 ?
O5 Eu2 O4 125.6(3) . 8_575 ?
O6 Eu2 O4 77.1(4) . 8_575 ?
O7 Eu2 O4 152.9(5) 8_575 . ?
O7 Eu2 O4 79.4(4) . . ?
O5 Eu2 O4 125.6(3) . . ?
O6 Eu2 O4 77.1(4) . . ?
O4 Eu2 O4 88.0(5) 8_575 . ?
O7 Eu2 O3 153.5(5) 8_575 . ?
O7 Eu2 O3 82.0(5) . . ?
O5 Eu2 O3 73.8(3) . . ?
O6 Eu2 O3 129.1(4) . . ?
O4 Eu2 O3 109.7(4) 8_575 . ?
O4 Eu2 O3 53.6(4) . . ?
O7 Eu2 O3 82.0(5) 8_575 8_575 ?
O7 Eu2 O3 153.5(5) . 8_575 ?
O5 Eu2 O3 73.8(3) . 8_575 ?
O6 Eu2 O3 129.1(4) . 8_575 ?
O4 Eu2 O3 53.6(4) 8_575 8_575 ?
O4 Eu2 O3 109.7(4) . 8_575 ?
O3 Eu2 O3 84.1(6) . 8_575 ?
O7 Eu2 C25 179.4(5) 8_575 . ?
O7 Eu2 C25 78.4(4) . . ?
O5 Eu2 C25 99.6(4) . . ?
O6 Eu2 C25 102.8(5) . . ?
O4 Eu2 C25 100.8(4) 8_575 . ?
O4 Eu2 C25 26.7(5) . . ?
O3 Eu2 C25 26.9(5) . . ?
O3 Eu2 C25 98.6(4) 8_575 . ?
O7 Eu2 C25 78.4(4) 8_575 8_575 ?
O7 Eu2 C25 179.4(5) . 8_575 ?
O5 Eu2 C25 99.6(4) . 8_575 ?
O6 Eu2 C25 102.8(5) . 8_575 ?
O4 Eu2 C25 26.7(5) 8_575 8_575 ?
O4 Eu2 C25 100.8(4) . 8_575 ?
O3 Eu2 C25 98.6(4) . 8_575 ?
O3 Eu2 C25 26.9(5) 8_575 8_575 ?
C25 Eu2 C25 102.0(6) . 8_575 ?
C26 O8 Eu1 145.0(13) . . ?
C26 O7 Eu2 147.8(8) . . ?
C25 O4 Eu2 95.2(10) . . ?
C5 C4 C3 121.6(11) . . ?
C5 C4 C18 119.9(13) . . ?
C3 C4 C18 118.5(15) . . ?
C25 O3 Eu2 92.0(9) . . ?
C33 C29 C30 118.6(11) . . ?
C33 C29 C28 123.3(13) . . ?
C30 C29 C28 118.0(13) . . ?
C4 C5 C6 120.3(11) . . ?
C4 C5 C8 119.2(15) . . ?
C6 C5 C8 120.5(17) . . ?
C1 C2 C3 121.2(11) . . ?
C1 C2 C10 122.9(10) . . ?
C3 C2 C10 115.8(12) . . ?
C19 C18 C4 116.4(12) . . ?
O4 C25 O3 118.9(13) . . ?
O4 C25 C22 119.3(16) . . ?
O3 C25 C22 121.8(15) . . ?
O4 C25 Eu2 58.0(7) . . ?
O3 C25 Eu2 61.1(7) . . ?
C22 C25 Eu2 174.1(10) . . ?
C29 C33 C32 121.8(14) . . ?
C2 C1 C6 120.6(10) . . ?
C2 C1 C7 118.9(11) . . ?
C6 C1 C7 120.5(12) . . ?
C32 C27 C31 118.6(11) 2_664 2_664 ?
C32 C27 C26 121.9(12) 2_664 . ?
C31 C27 C26 119.5(11) 2_664 . ?
C27 C32 C33 120.5(14) 2_665 . ?
C27 C31 C30 121.4(13) 2_665 . ?
C4 C3 C2 118.0(13) . . ?
C4 C3 C9 121.5(12) . . ?
C2 C3 C9 120.4(12) . . ?
C11 C10 C2 115.5(11) . . ?
C6 C28 C29 113.8(12) . . ?
C23 C22 C21 120.2(12) . . ?
C23 C22 C25 120.0(13) . . ?
C21 C22 C25 119.8(15) . . ?
C1 C6 C5 118.2(13) . . ?
C1 C6 C28 119.8(12) . . ?
C5 C6 C28 122.1(13) . . ?
C20 C19 C24 118.9(11) . . ?
C20 C19 C18 123.2(13) . . ?
C24 C19 C18 117.8(12) . . ?
C31 C30 C29 119.1(13) . . ?
C19 C20 C21 122.1(15) . . ?
C22 C21 C20 119.4(16) . . ?
C19 C24 C23 119.7(6) . . ?
C22 C23 C24 119.6(6) . . ?
O8 C26 O7 125.1(8) . . ?
O8 C26 C27 120.8(9) . . ?
O7 C26 C27 114.1(8) . . ?
C17 O2 Eu1 143.62(19) . 6_556 ?
O1 C17 O2 121.4 . . ?
O1 C17 C14 122.5(7) . . ?
O2 C17 C14 115.9(7) . . ?
C17 O1 Eu1 139.50(16) . 6_557 ?
C16 C11 C12 120.0 . . ?
C16 C11 C10 122.6(8) . . ?
C12 C11 C10 117.3(8) . . ?
C11 C16 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 117.8(9) . . ?
C15 C14 C17 122.2(9) . . ?
C12 C13 C14 120.0 . . ?
C13 C12 C11 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        70.46
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         6.533
_refine_diff_density_min         -4.997
_refine_diff_density_rms         0.210
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.131 0.750 0.756 279 49 ' '
2 0.206 0.065 0.391 18 1 ' '
3 0.206 0.435 0.391 18 1 ' '
4 0.294 0.565 -0.108 18 1 ' '
5 0.294 0.935 -0.108 18 1 ' '
6 0.368 0.250 0.215 279 48 ' '
7 0.631 0.750 0.731 279 48 ' '
8 0.706 0.065 0.108 18 1 ' '
9 0.706 0.435 0.108 18 1 ' '
10 0.794 0.565 0.608 18 1 ' '
11 0.794 0.935 0.608 18 1 ' '
12 0.868 0.250 0.276 279 48 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 1035918'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H58 O15 Tm2'
_chemical_formula_weight         1428.98

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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   32.8303(7)
_cell_length_b                   34.9113(8)
_cell_length_c                   5.8318(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6684.1(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       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\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            13416
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.09
_reflns_number_total             5968
_reflns_number_gt                4425
_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)+(0.1635P)²+109.8993P] 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         5968
_refine_ls_number_parameters     385
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_ref         0.3420
_refine_ls_wR_factor_gt          0.3191
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.004

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
Tm2 Tm 0.68088(3) 0.7500 0.93630(17) 0.0578(4) Uani 1 2 d S . .
Tm1 Tm 0.45668(4) 0.2500 0.3893(6) 0.1672(13) Uani 1 2 d S . .
O6 O 0.7645(3) 0.2959(3) 0.4430(19) 0.068(3) Uani 1 1 d . . .
O5 O 0.6920(3) 0.7041(2) 1.2228(15) 0.050(2) Uani 1 1 d . . .
C13 C 0.6010(5) 0.6323(3) 0.409(3) 0.055(4) Uani 1 1 d . . .
H13 H 0.5891 0.6490 0.3045 0.066 Uiso 1 1 calc R . .
C15 C 0.6355(4) 0.6217(4) 0.757(3) 0.049(3) Uani 1 1 d . . .
H15 H 0.6477 0.6309 0.8898 0.059 Uiso 1 1 calc R . .
C14 C 0.6184(4) 0.6467(3) 0.605(3) 0.049(3) Uani 1 1 d . . .
C16 C 0.6348(4) 0.5823(4) 0.713(3) 0.053(3) Uani 1 1 d . . .
H16 H 0.6458 0.5655 0.8201 0.064 Uiso 1 1 calc R . .
O2W O 0.7061(8) 0.7500 0.573(2) 0.088(6) Uani 1 2 d S . .
H2WA H 0.7272 0.7635 0.5511 0.106 Uiso 0.50 1 d PR . .
H2WB H 0.6848 0.7590 0.5106 0.106 Uiso 0.50 1 d PR . .
O4 O 0.6460(4) 0.7005(3) 0.783(2) 0.075(3) Uani 1 1 d . . .
C12 C 0.6009(5) 0.5936(4) 0.365(3) 0.060(4) Uani 1 1 d . . .
H12 H 0.5891 0.5843 0.2315 0.072 Uiso 1 1 calc R . .
C26 C 0.7053(4) 0.4470(5) 1.006(3) 0.070(5) Uani 1 1 d . . .
H26A H 0.7246 0.4676 0.9818 0.085 Uiso 1 1 calc R . .
H26B H 0.7028 0.4432 1.1697 0.085 Uiso 1 1 calc R . .
C11 C 0.6185(4) 0.5684(3) 0.520(3) 0.053(3) Uani 1 1 d . . .
O3 O 0.5940(3) 0.7097(3) 0.557(3) 0.085(4) Uani 1 1 d . . .
C8 C 0.6306(6) 0.4179(5) 1.210(3) 0.074(5) Uani 1 1 d . . .
H8A H 0.6564 0.4049 1.2034 0.111 Uiso 1 1 calc R . .
H8B H 0.6090 0.3996 1.1903 0.111 Uiso 1 1 calc R . .
H8C H 0.6278 0.4303 1.3555 0.111 Uiso 1 1 calc R . .
C3 C 0.6609(4) 0.4851(4) 0.733(3) 0.057(4) Uani 1 1 d . . .
C18 C 0.5534(4) 0.4500(4) 1.101(3) 0.058(4) Uani 1 1 d . . .
H18A H 0.5620 0.4483 1.2602 0.069 Uiso 1 1 calc R . .
H18B H 0.5332 0.4702 1.0921 0.069 Uiso 1 1 calc R . .
C9 C 0.7004(5) 0.4989(5) 0.617(4) 0.093(7) Uani 1 1 d . . .
H9A H 0.7125 0.5188 0.7080 0.139 Uiso 1 1 calc R . .
H9B H 0.6943 0.5086 0.4672 0.139 Uiso 1 1 calc R . .
H9C H 0.7191 0.4778 0.6047 0.139 Uiso 1 1 calc R . .
C19 C 0.5340(4) 0.4138(4) 1.037(3) 0.062(4) Uani 1 1 d . . .
C24 C 0.5418(5) 0.3946(5) 0.836(4) 0.081(5) Uani 1 1 d . . .
H24 H 0.5600 0.4048 0.7302 0.098 Uiso 1 1 calc R . .
C27 C 0.7227(4) 0.4112(4) 0.902(3) 0.059(4) Uani 1 1 d . . .
C7 C 0.5467(4) 0.5033(5) 0.718(4) 0.082(6) Uani 1 1 d . . .
H7A H 0.5258 0.4864 0.7737 0.124 Uiso 1 1 calc R . .
H7B H 0.5444 0.5058 0.5550 0.124 Uiso 1 1 calc R . .
H7C H 0.5437 0.5280 0.7886 0.124 Uiso 1 1 calc R . .
C33 C 0.7784(4) 0.3110(4) 0.621(2) 0.051(3) Uani 1 1 d . . .
C1 C 0.5878(3) 0.4871(3) 0.778(3) 0.044(3) Uani 1 1 d . . .
C32 C 0.7090(5) 0.3954(5) 0.700(3) 0.075(5) Uani 1 1 d . . .
H32 H 0.6869 0.4064 0.6251 0.090 Uiso 1 1 calc R . .
C4 C 0.6637(3) 0.4600(4) 0.914(3) 0.052(4) Uani 1 1 d . . .
C30 C 0.7590(4) 0.3458(4) 0.720(2) 0.048(3) Uani 1 1 d . . .
C10 C 0.6194(6) 0.5255(4) 0.458(3) 0.068(4) Uani 1 1 d . . .
H10A H 0.5946 0.5193 0.3763 0.081 Uiso 1 1 calc R . .
H10B H 0.6420 0.5211 0.3549 0.081 Uiso 1 1 calc R . .
C6 C 0.5909(3) 0.4621(3) 0.954(2) 0.043(3) Uani 1 1 d . . .
C23 C 0.5222(6) 0.3593(5) 0.791(4) 0.093(6) Uani 1 1 d . . .
H23 H 0.5274 0.3469 0.6527 0.111 Uiso 1 1 calc R . .
C2 C 0.6234(4) 0.4990(3) 0.657(3) 0.047(3) Uani 1 1 d . . .
C5 C 0.6286(4) 0.4469(4) 1.024(3) 0.049(3) Uani 1 1 d . . .
C28 C 0.7546(4) 0.3930(4) 1.012(3) 0.062(4) Uani 1 1 d . . .
H28 H 0.7642 0.4025 1.1513 0.075 Uiso 1 1 calc R . .
C17 C 0.6197(5) 0.6891(3) 0.653(3) 0.054(3) Uani 1 1 d . . .
C22 C 0.4960(5) 0.3432(4) 0.941(6) 0.113(11) Uani 1 1 d D . .
C29 C 0.7727(5) 0.3606(4) 0.917(3) 0.062(4) Uani 1 1 d . . .
H29 H 0.7945 0.3491 0.9920 0.074 Uiso 1 1 calc R . .
C31 C 0.7274(5) 0.3633(4) 0.607(3) 0.068(5) Uani 1 1 d . . .
H31 H 0.7184 0.3537 0.4671 0.082 Uiso 1 1 calc R . .
C20 C 0.5051(5) 0.3971(5) 1.177(5) 0.095(7) Uani 1 1 d . . .
H20 H 0.4977 0.4092 1.3124 0.114 Uiso 1 1 calc R . .
C21 C 0.4871(5) 0.3630(6) 1.120(6) 0.136(13) Uani 1 1 d . . .
H21 H 0.4671 0.3536 1.2180 0.163 Uiso 1 1 calc R . .
O3W O 0.6222(5) 0.7500 1.139(3) 0.068(4) Uani 1 2 d S . .
H3WA H 0.6005 0.7444 1.2116 0.082 Uiso 0.50 1 d PR . .
H3WB H 0.6259 0.7739 1.1186 0.082 Uiso 0.50 1 d PR . .
O1 O 0.4798(5) 0.2936(5) 0.704(3) 0.118(5) Uani 1 1 d U . .
C25 C 0.4760(8) 0.3037(6) 0.912(5) 0.119(8) Uani 1 1 d DU . .
O2 O 0.4570(7) 0.2913(4) 1.062(6) 0.223(15) Uani 1 1 d U . .
O1W O 0.525(2) 0.2500 0.246(12) 0.35(3) Uani 1 2 d SU . .
H1WA H 0.5503 0.2500 0.2257 0.418 Uiso 1 2 d SR . .
H1WB H 0.5100 0.2400 0.1419 0.418 Uiso 0.50 1 d PR . .


_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
Tm2 O4 2.257(10) . ?
Tm2 O4 2.257(10) 8_575 ?
Tm2 O3W 2.261(17) . ?
Tm2 O2W 2.272(17) . ?
Tm2 O5 2.343(8) 8_575 ?
Tm2 O5 2.343(8) . ?
Tm2 O6 2.406(10) 7_766 ?
Tm2 O6 2.406(10) 2_665 ?
Tm2 C33 2.735(12) 7_766 ?
Tm2 C33 2.735(12) 2_665 ?
Tm1 O3 2.200(10) 4_646 ?
Tm1 O3 2.200(10) 5_666 ?
Tm1 O1W 2.38(7) . ?
Tm1 O2 2.39(3) 8_564 ?
Tm1 O2 2.39(3) 1_554 ?
Tm1 O1 2.503(19) . ?
Tm1 O1 2.503(19) 8_565 ?
O6 C33 1.249(18) . ?
O6 Tm2 2.406(10) 2_664 ?
O5 C33 1.256(17) 2_665 ?
C13 C14 1.37(2) . ?
C13 C12 1.375(17) . ?
C15 C14 1.36(2) . ?
C15 C16 1.399(17) . ?
C14 C17 1.506(15) . ?
C16 C11 1.34(2) . ?
O4 C17 1.218(19) . ?
C12 C11 1.38(2) . ?
C26 C27 1.500(17) . ?
C26 C4 1.535(17) . ?
C11 C10 1.539(16) . ?
O3 C17 1.244(18) . ?
O3 Tm1 2.200(10) 5_666 ?
C8 C5 1.49(2) . ?
C3 C4 1.37(2) . ?
C3 C2 1.40(2) . ?
C3 C9 1.538(19) . ?
C18 C19 1.47(2) . ?
C18 C6 1.560(17) . ?
C19 C24 1.37(3) . ?
C19 C20 1.38(2) . ?
C24 C23 1.41(2) . ?
C27 C32 1.38(2) . ?
C27 C28 1.39(2) . ?
C7 C1 1.503(16) . ?
C33 O5 1.256(17) 2_664 ?
C33 C30 1.489(17) . ?
C33 Tm2 2.735(12) 2_664 ?
C1 C6 1.350(19) . ?
C1 C2 1.428(18) . ?
C32 C31 1.38(2) . ?
C4 C5 1.40(2) . ?
C30 C29 1.34(2) . ?
C30 C31 1.37(2) . ?
C10 C2 1.49(2) . ?
C6 C5 1.405(17) . ?
C23 C22 1.35(3) . ?
C28 C29 1.390(19) . ?
C22 C21 1.29(4) . ?
C22 C25 1.536(18) . ?
C20 C21 1.37(3) . ?
O1 C25 1.27(3) . ?
C25 O2 1.16(3) . ?
O2 Tm1 2.39(3) 1_556 ?

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 Tm2 O4 100.0(6) . 8_575 ?
O4 Tm2 O3W 76.9(4) . . ?
O4 Tm2 O3W 76.9(4) 8_575 . ?
O4 Tm2 O2W 79.4(5) . . ?
O4 Tm2 O2W 79.4(5) 8_575 . ?
O3W Tm2 O2W 142.9(7) . . ?
O4 Tm2 O5 152.2(4) . 8_575 ?
O4 Tm2 O5 80.6(4) 8_575 8_575 ?
O3W Tm2 O5 76.1(4) . 8_575 ?
O2W Tm2 O5 127.4(4) . 8_575 ?
O4 Tm2 O5 80.6(4) . . ?
O4 Tm2 O5 152.2(4) 8_575 . ?
O3W Tm2 O5 76.1(4) . . ?
O2W Tm2 O5 127.4(4) . . ?
O5 Tm2 O5 86.2(4) 8_575 . ?
O4 Tm2 O6 153.5(4) . 7_766 ?
O4 Tm2 O6 82.7(4) 8_575 7_766 ?
O3W Tm2 O6 128.8(3) . 7_766 ?
O2W Tm2 O6 75.2(5) . 7_766 ?
O5 Tm2 O6 54.3(3) 8_575 7_766 ?
O5 Tm2 O6 109.1(4) . 7_766 ?
O4 Tm2 O6 82.7(4) . 2_665 ?
O4 Tm2 O6 153.5(4) 8_575 2_665 ?
O3W Tm2 O6 128.8(3) . 2_665 ?
O2W Tm2 O6 75.2(5) . 2_665 ?
O5 Tm2 O6 109.1(4) 8_575 2_665 ?
O5 Tm2 O6 54.3(3) . 2_665 ?
O6 Tm2 O6 83.6(6) 7_766 2_665 ?
O4 Tm2 C33 178.7(4) . 7_766 ?
O4 Tm2 C33 78.8(4) 8_575 7_766 ?
O3W Tm2 C33 102.2(4) . 7_766 ?
O2W Tm2 C33 100.9(5) . 7_766 ?
O5 Tm2 C33 27.3(4) 8_575 7_766 ?
O5 Tm2 C33 100.1(4) . 7_766 ?
O6 Tm2 C33 27.2(4) 7_766 7_766 ?
O6 Tm2 C33 98.6(4) 2_665 7_766 ?
O4 Tm2 C33 78.8(4) . 2_665 ?
O4 Tm2 C33 178.7(4) 8_575 2_665 ?
O3W Tm2 C33 102.2(4) . 2_665 ?
O2W Tm2 C33 100.9(5) . 2_665 ?
O5 Tm2 C33 100.1(4) 8_575 2_665 ?
O5 Tm2 C33 27.3(4) . 2_665 ?
O6 Tm2 C33 98.6(4) 7_766 2_665 ?
O6 Tm2 C33 27.2(4) 2_665 2_665 ?
C33 Tm2 C33 102.3(6) 7_766 2_665 ?
O3 Tm1 O3 79.4(6) 4_646 5_666 ?
O3 Tm1 O1W 139.3(5) 4_646 . ?
O3 Tm1 O1W 139.3(5) 5_666 . ?
O3 Tm1 O2 74.5(6) 4_646 8_564 ?
O3 Tm1 O2 120.2(7) 5_666 8_564 ?
O1W Tm1 O2 73.5(14) . 8_564 ?
O3 Tm1 O2 120.2(7) 4_646 1_554 ?
O3 Tm1 O2 74.5(6) 5_666 1_554 ?
O1W Tm1 O2 73.5(14) . 1_554 ?
O2 Tm1 O2 74.1(12) 8_564 1_554 ?
O3 Tm1 O1 121.0(6) 4_646 . ?
O3 Tm1 O1 74.7(5) 5_666 . ?
O1W Tm1 O1 88.4(14) . . ?
O2 Tm1 O1 161.8(7) 8_564 . ?
O2 Tm1 O1 102.5(8) 1_554 . ?
O3 Tm1 O1 74.7(5) 4_646 8_565 ?
O3 Tm1 O1 121.0(6) 5_666 8_565 ?
O1W Tm1 O1 88.4(14) . 8_565 ?
O2 Tm1 O1 102.5(8) 8_564 8_565 ?
O2 Tm1 O1 161.8(7) 1_554 8_565 ?
O1 Tm1 O1 75.0(8) . 8_565 ?
C33 O6 Tm2 91.3(8) . 2_664 ?
C33 O5 Tm2 94.0(8) 2_665 . ?
C14 C13 C12 121.0(13) . . ?
C14 C15 C16 120.2(13) . . ?
C15 C14 C13 118.6(11) . . ?
C15 C14 C17 119.8(13) . . ?
C13 C14 C17 121.7(13) . . ?
C11 C16 C15 121.2(14) . . ?
C17 O4 Tm2 148.9(10) . . ?
C13 C12 C11 120.1(14) . . ?
C27 C26 C4 116.4(11) . . ?
C16 C11 C12 118.9(12) . . ?
C16 C11 C10 122.8(13) . . ?
C12 C11 C10 118.3(14) . . ?
C17 O3 Tm1 145.2(13) . 5_666 ?
C4 C3 C2 121.5(12) . . ?
C4 C3 C9 118.6(15) . . ?
C2 C3 C9 119.8(16) . . ?
C19 C18 C6 115.8(12) . . ?
C24 C19 C20 115.2(16) . . ?
C24 C19 C18 123.9(14) . . ?
C20 C19 C18 120.9(18) . . ?
C19 C24 C23 119.9(18) . . ?
C32 C27 C28 117.3(12) . . ?
C32 C27 C26 123.6(13) . . ?
C28 C27 C26 119.1(13) . . ?
O6 C33 O5 119.9(12) . 2_664 ?
O6 C33 C30 120.6(13) . . ?
O5 C33 C30 119.4(13) 2_664 . ?
O6 C33 Tm2 61.6(7) . 2_664 ?
O5 C33 Tm2 58.7(6) 2_664 2_664 ?
C30 C33 Tm2 176.0(10) . 2_664 ?
C6 C1 C2 120.2(11) . . ?
C6 C1 C7 119.1(13) . . ?
C2 C1 C7 120.6(14) . . ?
C27 C32 C31 121.2(14) . . ?
C3 C4 C5 120.5(12) . . ?
C3 C4 C26 121.0(14) . . ?
C5 C4 C26 118.5(15) . . ?
C29 C30 C31 119.6(12) . . ?
C29 C30 C33 120.3(13) . . ?
C31 C30 C33 120.1(13) . . ?
C2 C10 C11 115.3(12) . . ?
C1 C6 C5 122.1(12) . . ?
C1 C6 C18 122.2(11) . . ?
C5 C6 C18 115.6(13) . . ?
C22 C23 C24 122(2) . . ?
C3 C2 C1 117.6(13) . . ?
C3 C2 C10 122.7(14) . . ?
C1 C2 C10 119.7(13) . . ?
C4 C5 C6 118.0(13) . . ?
C4 C5 C8 121.4(13) . . ?
C6 C5 C8 120.6(13) . . ?
C27 C28 C29 120.8(14) . . ?
O4 C17 O3 124.9(12) . . ?
O4 C17 C14 117.2(13) . . ?
O3 C17 C14 117.9(14) . . ?
C21 C22 C23 116.5(16) . . ?
C21 C22 C25 119(2) . . ?
C23 C22 C25 125(3) . . ?
C30 C29 C28 120.9(14) . . ?
C30 C31 C32 120.1(14) . . ?
C21 C20 C19 122(2) . . ?
C22 C21 C20 124(2) . . ?
C25 O1 Tm1 147.0(16) . . ?
O2 C25 O1 132(3) . . ?
O2 C25 C22 119(3) . . ?
O1 C25 C22 108(2) . . ?
C25 O2 Tm1 146(2) . 1_556 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.034
_refine_diff_density_min         -5.287
_refine_diff_density_rms         0.219
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.137 0.250 0.234 270 62 ' '
2 0.202 0.562 0.396 20 2 ' '
3 0.202 0.938 0.396 20 2 ' '
4 0.298 0.062 0.896 20 2 ' '
5 0.298 0.438 0.896 20 2 ' '
6 0.363 0.750 0.233 270 62 ' '
7 0.637 0.250 0.195 270 62 ' '
8 0.702 0.562 0.104 20 2 ' '
9 0.702 0.938 0.104 20 2 ' '
10 0.798 0.062 0.604 20 2 ' '
11 0.798 0.438 0.604 20 2 ' '
12 0.862 0.750 0.258 270 62 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wxq-2344-10-12
_database_code_depnum_ccdc_archive 'CCDC 1035919'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2014-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H27 O7.5 Yb'
_chemical_formula_sum            'C33 H27 O7.58 Yb'
_chemical_formula_weight         717.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Yb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   32.7626(14)
_cell_length_b                   34.950(2)
_cell_length_c                   5.7721(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6609.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0430
_cell_measurement_theta_min      3.6940
_exptl_absorpt_coefficient_mu    5.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2845
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            13741
_diffrn_reflns_theta_full        70.83
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   90.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   61.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega  115.00  151.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0422708000
_diffrn_orient_matrix_UB_12      -0.0174040000
_diffrn_orient_matrix_UB_13      -0.0496733000
_diffrn_orient_matrix_UB_21      0.0199295000
_diffrn_orient_matrix_UB_22      -0.0393767000
_diffrn_orient_matrix_UB_23      -0.0406702000
_diffrn_orient_matrix_UB_31      -0.0050179000
_diffrn_orient_matrix_UB_32      -0.0095236000
_diffrn_orient_matrix_UB_33      0.2591011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4120
_reflns_number_total             6250
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         5.500
_refine_diff_density_min         -7.066
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1248
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1561P)²+100.0651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3352
_refine_ls_wR_factor_ref         0.3658
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C25
 1.5 with sigma of 0.02
3. Rigid bond restraints
 O4, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O3, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C26(H26a,H26b), C18(H18a,H18b)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C32(H32), C31(H31), C16(H16), C20(H20), C12(H12),
 C13(H13), C15(H15), C24(H24), C21(H21), C23(H23)
5.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Yb1 Yb 0.68115(4) 0.2500 0.5537(2) 0.0603(4) Uani 1 d . . 2 S T P
Yb2 Yb 0.54371(4) 0.2500 0.8801(6) 0.1631(14) Uani 1 d . . 2 S T P
O6 O 0.6479(5) 0.2996(3) 0.711(2) 0.089(4) Uani 1 d A . 1 . . .
O1 O 0.1920(3) 0.2958(3) 0.2376(19) 0.063(3) Uani 1 d . . 1 . . .
O2 O 0.2353(4) 0.2953(3) -0.044(2) 0.076(3) Uani 1 d . . 1 . . .
O5 O 0.5945(4) 0.2904(3) 0.933(3) 0.106(5) Uani 1 d A . 1 . . .
C28 C 0.3650(4) 0.5822(3) 0.222(3) 0.054(4) Uani 1 d . . 1 . . .
H28 H 0.3543 0.5652 0.3300 0.065 Uiso 1 calc . . 1 R . .
O9 O 0.7091(6) 0.2500 0.913(3) 0.085(5) Uiso 1 d . . 2 S T P
C29 C 0.3634(4) 0.6212(3) 0.269(3) 0.057(4) Uani 1 d . . 1 . . .
H29 H 0.3507 0.6301 0.4024 0.068 Uiso 1 calc . . 1 R . .
O3 O 0.5181(5) 0.2933(5) 0.166(4) 0.131(6) Uani 1 d . . 1 . U .
C10 C 0.2949(4) 0.4469(5) 0.525(4) 0.079(6) Uani 1 d . . 1 . . .
H10A H 0.2977 0.4426 0.6905 0.095 Uiso 1 calc . . 1 R . .
H10B H 0.2756 0.4677 0.5043 0.095 Uiso 1 calc . . 1 R . .
O8 O 0.6213(5) 0.2500 0.360(3) 0.070(4) Uani 1 d . . 2 S T P
C30 C 0.6193(4) 0.3534(3) 0.885(3) 0.055(4) Uani 1 d . . 1 . . .
C27 C 0.3816(5) 0.5680(3) 0.024(3) 0.054(3) Uani 1 d . . 1 . . .
C6 C 0.3365(3) 0.4597(4) 0.430(3) 0.056(4) Uani 1 d . . 1 . . .
C4 C 0.4089(3) 0.4619(3) 0.465(3) 0.048(3) Uani 1 d . . 1 . . .
C3 C 0.4120(3) 0.4870(3) 0.284(3) 0.050(3) Uani 1 d . . 1 . . .
C1 C 0.3380(4) 0.4849(4) 0.250(3) 0.066(5) Uani 1 d . . 1 . . .
C11 C 0.2773(4) 0.4116(4) 0.418(3) 0.064(4) Uani 1 d . . 1 . . .
C17 C 0.2221(5) 0.3109(4) 0.132(4) 0.070(5) Uani 1 d . . 1 . . .
C5 C 0.3720(4) 0.4468(4) 0.540(3) 0.052(3) Uani 1 d . . 1 . . .
C32 C 0.3983(5) 0.6324(4) -0.085(3) 0.066(4) Uani 1 d . . 1 . . .
H32 H 0.4093 0.6494 -0.1919 0.080 Uiso 1 calc . . 1 R . .
C31 C 0.3997(5) 0.5936(4) -0.129(3) 0.064(4) Uani 1 d . . 1 . . .
H31 H 0.4129 0.5846 -0.2606 0.077 Uiso 1 calc . . 1 R . .
C26 C 0.3800(6) 0.5251(4) -0.035(3) 0.073(5) Uani 1 d . . 1 . . .
H26A H 0.3570 0.5208 -0.1378 0.087 Uiso 1 calc . . 1 R . .
H26B H 0.4046 0.5185 -0.1193 0.087 Uiso 1 calc . . 1 R . .
C18 C 0.4467(4) 0.4498(4) 0.608(3) 0.060(4) Uani 1 d . . 1 . . .
H18A H 0.4667 0.4703 0.6000 0.072 Uiso 1 calc . . 1 R . .
H18B H 0.4385 0.4472 0.7686 0.072 Uiso 1 calc . . 1 R . .
C14 C 0.2411(5) 0.3462(3) 0.232(3) 0.055(3) Uani 1 d . . 1 . . .
C2 C 0.3762(4) 0.4988(3) 0.165(3) 0.055(4) Uani 1 d . . 1 . . .
C8 C 0.4533(4) 0.5028(4) 0.218(3) 0.070(5) Uani 1 d . . 1 . . .
H8A H 0.4590 0.5253 0.3082 0.105 Uiso 1 calc . . 1 GR . .
H8B H 0.4533 0.5093 0.0564 0.105 Uiso 1 calc . . 1 GR . .
H8C H 0.4739 0.4839 0.2472 0.105 Uiso 1 calc . . 1 GR . .
C33 C 0.6196(6) 0.3115(4) 0.834(4) 0.080(5) Uani 1 d . . 1 . . .
C16 C 0.2449(4) 0.3935(4) 0.533(4) 0.075(5) Uani 1 d . . 1 . . .
H16 H 0.2351 0.4035 0.6710 0.090 Uiso 1 calc . . 1 R . .
C20 C 0.4578(6) 0.3941(5) 0.340(4) 0.084(6) Uani 1 d . . 1 . . .
H20 H 0.4382 0.4038 0.2403 0.101 Uiso 1 calc . . 1 R . .
C12 C 0.2905(5) 0.3957(5) 0.221(4) 0.082(6) Uani 1 d . . 1 . . .
H12 H 0.3128 0.4068 0.1462 0.099 Uiso 1 calc . . 1 R . .
C19 C 0.4665(5) 0.4137(4) 0.533(4) 0.071(5) Uani 1 d . . 1 . . .
C13 C 0.2728(5) 0.3637(5) 0.122(3) 0.074(5) Uani 1 d . . 1 . . .
H13 H 0.2824 0.3541 -0.0185 0.088 Uiso 1 calc . . 1 R . .
C22 C 0.5052(5) 0.3433(5) 0.427(6) 0.121(11) Uani 1 d A . 1 D . .
C15 C 0.2274(5) 0.3605(4) 0.441(3) 0.063(4) Uani 1 d . . 1 . . .
H15 H 0.2065 0.3481 0.5203 0.076 Uiso 1 calc . . 1 R . .
C9 C 0.2989(5) 0.4987(5) 0.130(5) 0.106(8) Uani 1 d . . 1 . . .
H9A H 0.2812 0.4773 0.1031 0.159 Uiso 1 calc . . 1 GR . .
H9B H 0.3058 0.5104 -0.0151 0.159 Uiso 1 calc . . 1 GR . .
H9C H 0.2853 0.5170 0.2271 0.159 Uiso 1 calc . . 1 GR . .
C7 C 0.3699(6) 0.4177(5) 0.729(3) 0.078(5) Uani 1 d . . 1 . . .
H7A H 0.3720 0.4302 0.8763 0.116 Uiso 1 calc . . 1 GR . .
H7B H 0.3919 0.3998 0.7114 0.116 Uiso 1 calc . . 1 GR . .
H7C H 0.3443 0.4043 0.7200 0.116 Uiso 1 calc . . 1 GR . .
C24 C 0.4956(6) 0.3969(5) 0.679(5) 0.111(8) Uani 1 d . . 1 . . .
H24 H 0.5023 0.4089 0.8183 0.133 Uiso 1 calc . . 1 R . .
C21 C 0.4770(7) 0.3597(5) 0.282(4) 0.101(7) Uani 1 d . . 1 . . .
H21 H 0.4705 0.3477 0.1426 0.122 Uiso 1 calc . . 1 R . .
C23 C 0.5145(6) 0.3627(6) 0.620(7) 0.136(13) Uani 1 d . . 1 . . .
H23 H 0.5345 0.3529 0.7185 0.163 Uiso 1 calc . . 1 R . .
C25 C 0.5274(8) 0.3050(5) 0.386(6) 0.128(8) Uani 1 d . . 1 D U .
O4 O 0.5450(7) 0.2913(5) 0.549(6) 0.233(16) Uani 1 d A . 1 . U .
O7 O 0.4782(17) 0.2500 0.691(11) 0.30(3) Uani 1 d A 1 2 S TU P


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O6 2.239(11) . ?
Yb1 O6 2.239(11) 8_565 ?
Yb1 O1 2.349(10) 6_656 ?
Yb1 O1 2.349(10) 3 ?
Yb1 O2 2.379(11) 6_656 ?
Yb1 O2 2.379(11) 3 ?
Yb1 O9 2.269(19) . ?
Yb1 O8 2.258(19) . ?
Yb1 C17 2.734(14) 6_656 ?
Yb1 C17 2.734(14) 3 ?
Yb2 O5 2.204(11) . ?
Yb2 O5 2.204(11) 8_565 ?
Yb2 O3 2.39(2) 1_556 ?
Yb2 O3 2.39(2) 8_566 ?
Yb2 O4 2.39(3) 8_565 ?
Yb2 O4 2.39(3) . ?
Yb2 O7 2.41(6) . ?
O6 C33 1.24(2) . ?
O1 Yb1 2.349(10) 6_556 ?
O1 C17 1.27(2) . ?
O2 Yb1 2.379(11) 6_556 ?
O2 C17 1.23(2) . ?
O5 C33 1.24(2) . ?
C28 C29 1.390(17) . ?
C28 C27 1.36(2) . ?
C29 C30 1.38(2) 5_666 ?
O3 Yb2 2.39(2) 1_554 ?
O3 C25 1.37(3) . ?
C10 C6 1.536(19) . ?
C10 C11 1.495(18) . ?
C30 C29 1.38(2) 5_666 ?
C30 C32 1.38(2) 5_666 ?
C30 C33 1.497(16) . ?
C27 C31 1.39(2) . ?
C27 C26 1.538(16) . ?
C6 C1 1.36(2) . ?
C6 C5 1.40(2) . ?
C4 C3 1.37(2) . ?
C4 C5 1.387(17) . ?
C4 C18 1.545(18) . ?
C3 C2 1.421(19) . ?
C3 C8 1.512(16) . ?
C1 C2 1.43(2) . ?
C1 C9 1.53(2) . ?
C11 C16 1.40(2) . ?
C11 C12 1.34(2) . ?
C17 Yb1 2.734(14) 6_556 ?
C17 C14 1.499(17) . ?
C5 C7 1.49(2) . ?
C32 C30 1.38(2) 5_666 ?
C32 C31 1.379(18) . ?
C26 C2 1.48(2) . ?
C18 C19 1.49(2) . ?
C14 C13 1.36(2) . ?
C14 C15 1.38(2) . ?
C16 C15 1.391(19) . ?
C20 C19 1.34(3) . ?
C20 C21 1.40(2) . ?
C12 C13 1.39(2) . ?
C19 C24 1.40(3) . ?
C22 C21 1.37(3) . ?
C22 C23 1.34(4) . ?
C22 C25 1.542(17) . ?
C24 C23 1.39(3) . ?
C25 O4 1.21(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
O6 Yb1 O6 101.3(7) . 8_565 ?
O6 Yb1 O1 153.1(5) 8_565 6_656 ?
O6 Yb1 O1 80.6(4) . 6_656 ?
O6 Yb1 O1 80.6(4) 8_565 3 ?
O6 Yb1 O1 153.1(5) . 3 ?
O6 Yb1 O2 152.6(5) 8_565 6_656 ?
O6 Yb1 O2 81.8(5) 8_565 3 ?
O6 Yb1 O2 152.6(5) . 3 ?
O6 Yb1 O2 81.8(5) . 6_656 ?
O6 Yb1 O9 79.9(5) 8_565 . ?
O6 Yb1 O9 79.9(5) . . ?
O6 Yb1 O8 77.2(4) . . ?
O6 Yb1 O8 77.2(4) 8_565 . ?
O6 Yb1 C17 179.1(6) 8_565 6_656 ?
O6 Yb1 C17 179.1(6) . 3 ?
O6 Yb1 C17 78.2(5) . 6_656 ?
O6 Yb1 C17 78.2(5) 8_565 3 ?
O1 Yb1 O1 86.0(5) 3 6_656 ?
O1 Yb1 O2 54.2(4) 6_656 6_656 ?
O1 Yb1 O2 108.8(4) 3 6_656 ?
O1 Yb1 O2 108.8(4) 6_656 3 ?
O1 Yb1 O2 54.2(4) 3 3 ?
O1 Yb1 C17 100.1(4) 3 6_656 ?
O1 Yb1 C17 27.7(5) 3 3 ?
O1 Yb1 C17 100.1(4) 6_656 3 ?
O1 Yb1 C17 27.7(5) 6_656 6_656 ?
O2 Yb1 O2 83.4(6) 6_656 3 ?
O2 Yb1 C17 26.7(5) 3 3 ?
O2 Yb1 C17 98.2(5) 3 6_656 ?
O2 Yb1 C17 98.2(5) 6_656 3 ?
O2 Yb1 C17 26.7(5) 6_656 6_656 ?
O9 Yb1 O1 126.4(4) . 6_656 ?
O9 Yb1 O1 126.4(4) . 3 ?
O9 Yb1 O2 73.8(4) . 3 ?
O9 Yb1 O2 73.8(5) . 6_656 ?
O9 Yb1 C17 99.2(5) . 6_656 ?
O9 Yb1 C17 99.2(5) . 3 ?
O8 Yb1 O1 77.1(4) . 6_656 ?
O8 Yb1 O1 77.1(4) . 3 ?
O8 Yb1 O2 129.5(4) . 3 ?
O8 Yb1 O2 129.5(4) . 6_656 ?
O8 Yb1 O9 143.5(6) . . ?
O8 Yb1 C17 103.4(5) . 6_656 ?
O8 Yb1 C17 103.4(5) . 3 ?
C17 Yb1 C17 102.3(6) 6_656 3 ?
O5 Yb2 O5 79.8(6) 8_565 . ?
O5 Yb2 O3 76.3(6) 8_565 8_566 ?
O5 Yb2 O3 125.2(7) . 8_566 ?
O5 Yb2 O3 76.3(6) . 1_556 ?
O5 Yb2 O3 125.2(7) 8_565 1_556 ?
O5 Yb2 O4 73.2(7) 8_565 8_565 ?
O5 Yb2 O4 118.9(7) 8_565 . ?
O5 Yb2 O4 118.9(7) . 8_565 ?
O5 Yb2 O4 73.2(7) . . ?
O5 Yb2 O7 137.3(6) . . ?
O5 Yb2 O7 137.3(6) 8_565 . ?
O3 Yb2 O3 78.6(9) 1_556 8_566 ?
O3 Yb2 O4 159.7(7) 1_556 8_565 ?
O3 Yb2 O4 100.1(8) 8_566 8_565 ?
O3 Yb2 O4 100.1(8) 1_556 . ?
O3 Yb2 O4 159.7(7) 8_566 . ?
O3 Yb2 O7 90.0(12) 1_556 . ?
O3 Yb2 O7 90.0(12) 8_566 . ?
O4 Yb2 O4 74.1(13) 8_565 . ?
O4 Yb2 O7 69.8(12) . . ?
O4 Yb2 O7 69.8(12) 8_565 . ?
C33 O6 Yb1 148.9(11) . . ?
C17 O1 Yb1 93.2(10) . 6_556 ?
C17 O2 Yb1 93.0(10) . 6_556 ?
C33 O5 Yb2 144.6(16) . . ?
C27 C28 C29 122.5(14) . . ?
C30 C29 C28 119.3(15) 5_666 . ?
C25 O3 Yb2 138.6(15) . 1_554 ?
C11 C10 C6 115.7(12) . . ?
C29 C30 C32 118.7(12) 5_666 5_666 ?
C29 C30 C33 119.9(15) 5_666 . ?
C32 C30 C33 121.4(15) 5_666 . ?
C28 C27 C31 117.9(12) . . ?
C28 C27 C26 122.0(14) . . ?
C31 C27 C26 120.1(14) . . ?
C1 C6 C10 119.5(14) . . ?
C1 C6 C5 121.7(12) . . ?
C5 C6 C10 118.7(16) . . ?
C3 C4 C5 123.2(12) . . ?
C3 C4 C18 121.4(11) . . ?
C5 C4 C18 115.4(13) . . ?
C4 C3 C2 119.5(11) . . ?
C4 C3 C8 119.7(12) . . ?
C2 C3 C8 120.8(14) . . ?
C6 C1 C2 120.9(12) . . ?
C6 C1 C9 121.2(16) . . ?
C2 C1 C9 117.9(17) . . ?
C16 C11 C10 118.1(14) . . ?
C12 C11 C10 124.6(15) . . ?
C12 C11 C16 117.3(13) . . ?
O1 C17 Yb1 59.1(7) . 6_556 ?
O1 C17 C14 118.6(17) . . ?
O2 C17 Yb1 60.4(8) . 6_556 ?
O2 C17 O1 119.0(13) . . ?
O2 C17 C14 122.3(16) . . ?
C14 C17 Yb1 175.1(11) . 6_556 ?
C6 C5 C7 120.9(13) . . ?
C4 C5 C6 117.3(14) . . ?
C4 C5 C7 121.8(13) . . ?
C30 C32 C31 121.3(15) 5_666 . ?
C32 C31 C27 120.1(15) . . ?
C2 C26 C27 115.8(13) . . ?
C19 C18 C4 115.3(13) . . ?
C13 C14 C17 120.4(15) . . ?
C13 C14 C15 119.6(13) . . ?
C15 C14 C17 119.9(15) . . ?
C3 C2 C1 117.3(14) . . ?
C3 C2 C26 119.2(13) . . ?
C1 C2 C26 123.6(14) . . ?
O6 C33 O5 124.0(13) . . ?
O6 C33 C30 116.7(16) . . ?
O5 C33 C30 118.8(17) . . ?
C15 C16 C11 120.5(16) . . ?
C19 C20 C21 123(2) . . ?
C11 C12 C13 123.3(16) . . ?
C20 C19 C18 125.8(15) . . ?
C20 C19 C24 115.6(17) . . ?
C24 C19 C18 118.5(19) . . ?
C14 C13 C12 119.3(16) . . ?
C21 C22 C25 126(3) . . ?
C23 C22 C21 116.8(17) . . ?
C23 C22 C25 117(2) . . ?
C14 C15 C16 119.9(15) . . ?
C23 C24 C19 121(3) . . ?
C22 C21 C20 121(2) . . ?
C22 C23 C24 122(2) . . ?
O3 C25 C22 107(2) . . ?
O4 C25 O3 136(2) . . ?
O4 C25 C22 117(3) . . ?
C25 O4 Yb2 149(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.133 0.750 0.234 289 94 ' '
2 0.203 0.064 0.120 18 2 ' '
3 0.203 0.436 0.120 18 2 ' '
4 0.367 0.250 0.538 289 89 ' '
5 0.297 0.564 0.620 18 1 ' '
6 0.296 0.936 0.620 18 1 ' '
7 0.633 0.750 0.234 289 93 ' '
8 0.703 0.064 0.379 18 2 ' '
9 0.703 0.436 0.380 18 2 ' '
10 0.867 0.250 0.956 289 91 ' '
11 0.797 0.564 0.880 18 2 ' '
12 0.796 0.936 0.880 18 1 ' '
_platon_squeeze_details          
;
;

