# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_Ce-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024564'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-12
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C75 H60 Ce2 N2 O22, C3 H7 N O, C3 N O'
_chemical_formula_sum            'C81 H74 Ce2 N4 O24'
_chemical_formula_weight         1767.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O6N2Ce1
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.2831(2)
_cell_length_b                   29.8625(4)
_cell_length_c                   18.2631(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9678(17)
_cell_angle_gamma                90.00
_cell_volume                     7450.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13151
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      69.1750
_cell_measurement_theta_min      3.5340
_exptl_absorpt_coefficient_mu    10.024
_exptl_absorpt_correction_T_max  0.46000
_exptl_absorpt_correction_T_min  0.27800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27596
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.23
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_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  -34.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098   37.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  -57.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega -113.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  178.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega -105.00  -67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  -57.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega -115.00  -83.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -64.00  -19.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega -119.00  -81.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   54.00   86.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega  103.00  178.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  111.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00  141.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  178.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 11 omega  132.00  178.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695   30.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 12 omega   58.00   88.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -94.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   76.00  103.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695   30.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   90.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   62.00   88.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00   96.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -45.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00  107.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -94.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
 18 omega   46.00   79.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -45.0000   30.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455942000
_diffrn_orient_matrix_UB_12      0.0424744000
_diffrn_orient_matrix_UB_13      0.0440046000
_diffrn_orient_matrix_UB_21      0.0428931000
_diffrn_orient_matrix_UB_22      -0.0282299000
_diffrn_orient_matrix_UB_23      0.0726879000
_diffrn_orient_matrix_UB_31      0.0938156000
_diffrn_orient_matrix_UB_32      -0.0077311000
_diffrn_orient_matrix_UB_33      -0.0236461000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11466
_reflns_number_total             13135
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13135
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.056
_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)+(0.0597P)²+9.8299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Ce1 Ce 0.187150(14) 0.257543(7) 0.825752(12) 0.02352(7) Uani 1 1 d . . .
Ce2 Ce 0.326315(14) 0.332102(7) 0.678417(13) 0.02435(7) Uani 1 1 d . . .
O1 O 0.3283(3) 0.25204(11) 0.6664(2) 0.0465(8) Uani 1 1 d . . .
O2 O 0.2542(2) 0.21386(10) 0.7371(2) 0.0426(8) Uani 1 1 d . . .
O3 O 0.2580(2) 0.12715(10) 0.7284(2) 0.0468(9) Uani 1 1 d D . .
H3 H 0.244(4) 0.1525(8) 0.738(3) 0.044(15) Uiso 1 1 d D . .
O4 O 0.3404(2) 0.40356(10) 0.6121(2) 0.0439(8) Uani 1 1 d . . .
O5 O 0.4391(2) 0.39991(10) 0.72944(19) 0.0412(7) Uani 1 1 d . . .
O6 O 0.5508(3) 0.46597(10) 0.7877(2) 0.0414(7) Uani 1 1 d D . .
H6 H 0.521(3) 0.4423(10) 0.786(3) 0.042(14) Uiso 1 1 d D . .
O7 O 0.1803(3) 0.33910(11) 0.8286(2) 0.0451(8) Uani 1 1 d . . .
O8 O 0.2462(2) 0.37843(10) 0.7534(2) 0.0436(8) Uani 1 1 d . . .
O9 O 0.2231(3) 0.46334(11) 0.7423(3) 0.0569(11) Uani 1 1 d . . .
H9 H 0.2422 0.4385 0.7337 0.085 Uiso 1 1 calc R . .
O10 O 0.1972(2) 0.18194(10) 0.89123(19) 0.0428(8) Uani 1 1 d . . .
O11 O 0.0845(2) 0.18608(10) 0.77997(19) 0.0400(7) Uani 1 1 d . . .
O12 O -0.0407(2) 0.12350(10) 0.7346(2) 0.0434(8) Uani 1 1 d D . .
H12 H -0.007(4) 0.1462(12) 0.739(3) 0.055(17) Uiso 1 1 d D . .
O13 O 0.3703(3) 0.30086(12) 0.8094(2) 0.0524(9) Uani 1 1 d . . .
O14 O 0.3647(2) 0.24931(14) 0.8923(2) 0.0554(10) Uani 1 1 d . . .
O15 O 0.5178(2) 0.22374(11) 0.9948(2) 0.0427(8) Uani 1 1 d D . .
H15 H 0.4608(14) 0.2231(18) 0.968(3) 0.042(14) Uiso 1 1 d D . .
O16 O 0.1493(2) 0.32251(13) 0.6224(2) 0.0533(9) Uani 1 1 d . . .
O17 O 0.0908(2) 0.28068(13) 0.6986(2) 0.0506(9) Uani 1 1 d . . .
O18 O -0.0906(2) 0.26113(15) 0.6645(2) 0.0562(11) Uani 1 1 d . . .
H18 H -0.0321 0.2602 0.6879 0.084 Uiso 1 1 calc R . .
O19 O 0.0247(3) 0.26649(14) 0.8457(3) 0.0588(10) Uani 1 1 d . . .
O20 O 0.2188(3) 0.27668(13) 0.9659(2) 0.0564(9) Uani 1 1 d U . .
O21 O 0.3065(3) 0.30770(11) 0.54054(19) 0.0431(8) Uani 1 1 d D . .
H21A H 0.3012 0.2785 0.5365 0.065 Uiso 1 1 d R . .
H21B H 0.284(5) 0.316(2) 0.4925(14) 0.08(2) Uiso 1 1 d D . .
O22 O 0.4946(3) 0.31629(15) 0.6618(3) 0.0619(11) Uani 1 1 d D . .
H22A H 0.4878 0.3036 0.6185 0.093 Uiso 1 1 d R . .
H22B H 0.550(3) 0.331(2) 0.679(4) 0.08(2) Uiso 1 1 d D . .
O23 O 0.3321(3) 0.64223(19) 0.2995(3) 0.0848(15) Uani 1 1 d . . .
O24 O 0.2728(12) 0.4460(5) 1.0171(10) 0.307(8) Uiso 1 1 d D . .
N1 N -0.1361(3) 0.27066(18) 0.8342(3) 0.0544(11) Uani 1 1 d U . .
N2 N 0.1327(6) 0.3178(3) 1.0278(5) 0.099(2) Uani 1 1 d U . .
N3 N 0.2341(4) 0.58398(17) 0.3076(3) 0.0640(13) Uani 1 1 d U . .
N4 N 0.3690(9) 0.4256(4) 0.9711(7) 0.160(4) Uiso 1 1 d DU . .
C1 C 0.3136(3) 0.21675(14) 0.6984(3) 0.0339(9) Uani 1 1 d . . .
C2 C 0.3705(3) 0.17616(14) 0.6913(3) 0.0345(9) Uani 1 1 d . . .
C3 C 0.4546(4) 0.18067(15) 0.6705(3) 0.0411(11) Uani 1 1 d . . .
H3A H 0.4731 0.2090 0.6589 0.049 Uiso 1 1 calc R . .
C4 C 0.5139(4) 0.14392(16) 0.6660(3) 0.0428(11) Uani 1 1 d . . .
C5 C 0.6018(4) 0.1489(2) 0.6464(4) 0.0603(16) Uani 1 1 d . . .
H5 H 0.6222 0.1773 0.6369 0.072 Uiso 1 1 calc R . .
C6 C 0.6573(4) 0.1126(2) 0.6413(4) 0.0670(18) Uani 1 1 d . . .
H6A H 0.7156 0.1165 0.6291 0.080 Uiso 1 1 calc R . .
C7 C 0.6273(4) 0.0703(2) 0.6539(4) 0.0565(14) Uani 1 1 d . . .
H7 H 0.6648 0.0457 0.6488 0.068 Uiso 1 1 calc R . .
C8 C 0.5436(4) 0.06386(17) 0.6738(3) 0.0462(12) Uani 1 1 d . . .
H8 H 0.5252 0.0349 0.6826 0.055 Uiso 1 1 calc R . .
C9 C 0.4840(3) 0.10044(15) 0.6812(3) 0.0367(10) Uani 1 1 d . . .
C10 C 0.3967(3) 0.09529(14) 0.7039(3) 0.0356(10) Uani 1 1 d . . .
C11 C 0.3423(3) 0.13248(14) 0.7079(3) 0.0352(10) Uani 1 1 d . . .
C12 C 0.3651(3) 0.04944(14) 0.7247(3) 0.0370(10) Uani 1 1 d . . .
H12A H 0.3035 0.0527 0.7366 0.044 Uiso 1 1 calc R . .
H12B H 0.3536 0.0300 0.6804 0.044 Uiso 1 1 calc R . .
C13 C 0.5613(3) 0.52696(13) 0.7079(3) 0.0331(9) Uani 1 1 d . . .
C14 C 0.5320(3) 0.54775(14) 0.6349(3) 0.0362(10) Uani 1 1 d . . .
C15 C 0.5763(4) 0.58754(15) 0.6179(3) 0.0442(11) Uani 1 1 d . . .
H15A H 0.6288 0.6000 0.6550 0.053 Uiso 1 1 calc R . .
C16 C 0.5429(4) 0.60764(17) 0.5480(4) 0.0552(14) Uani 1 1 d . . .
H16 H 0.5730 0.6337 0.5385 0.066 Uiso 1 1 calc R . .
C17 C 0.4647(5) 0.58999(19) 0.4908(4) 0.0593(15) Uani 1 1 d . . .
H17 H 0.4408 0.6049 0.4444 0.071 Uiso 1 1 calc R . .
C18 C 0.4234(4) 0.55060(18) 0.5033(3) 0.0533(13) Uani 1 1 d . . .
H18A H 0.3728 0.5381 0.4644 0.064 Uiso 1 1 calc R . .
C19 C 0.4563(4) 0.52857(15) 0.5745(3) 0.0409(10) Uani 1 1 d . . .
C20 C 0.4180(3) 0.48671(15) 0.5869(3) 0.0404(11) Uani 1 1 d . . .
H20 H 0.3707 0.4732 0.5469 0.049 Uiso 1 1 calc R . .
C21 C 0.4484(3) 0.46530(14) 0.6563(3) 0.0342(9) Uani 1 1 d . . .
C22 C 0.5210(3) 0.48627(14) 0.7177(3) 0.0322(9) Uani 1 1 d . . .
C23 C 0.4064(3) 0.42086(14) 0.6657(3) 0.0347(10) Uani 1 1 d . . .
C24 C 0.1931(3) 0.37496(14) 0.7976(3) 0.0342(9) Uani 1 1 d . . .
C25 C 0.1421(3) 0.41615(14) 0.8125(3) 0.0336(9) Uani 1 1 d . . .
C26 C 0.0757(4) 0.41328(16) 0.8536(3) 0.0474(12) Uani 1 1 d . . .
H26 H 0.0650 0.3858 0.8736 0.057 Uiso 1 1 calc R . .
C27 C 0.0236(4) 0.45085(17) 0.8661(4) 0.0508(13) Uani 1 1 d . . .
C28 C -0.0458(6) 0.4476(3) 0.9072(5) 0.083(2) Uani 1 1 d U . .
H28 H -0.0551 0.4203 0.9286 0.100 Uiso 1 1 calc R . .
C29 C -0.0996(7) 0.4840(3) 0.9160(5) 0.094(2) Uani 1 1 d U . .
H29 H -0.1475 0.4810 0.9409 0.113 Uiso 1 1 calc R . .
C30 C -0.0828(5) 0.5256(2) 0.8877(4) 0.0704(17) Uani 1 1 d U . .
H30 H -0.1176 0.5505 0.8957 0.084 Uiso 1 1 calc R . .
C31 C -0.0165(4) 0.53003(16) 0.8490(3) 0.0465(12) Uani 1 1 d . . .
H31 H -0.0062 0.5581 0.8308 0.056 Uiso 1 1 calc R . .
C32 C 0.0383(3) 0.49283(15) 0.8352(3) 0.0366(10) Uani 1 1 d . . .
C33 C 0.1049(3) 0.49599(14) 0.7913(3) 0.0339(9) Uani 1 1 d . . .
C34 C 0.1579(3) 0.45880(14) 0.7826(3) 0.0351(10) Uani 1 1 d . . .
C35 C 0.1161(3) 0.53958(14) 0.7516(3) 0.0364(10) Uani 1 1 d . . .
H35A H 0.1658 0.5354 0.7257 0.044 Uiso 1 1 calc R . .
H35B H 0.1396 0.5624 0.7905 0.044 Uiso 1 1 calc R . .
C36 C -0.0234(3) 0.05688(13) 0.8064(3) 0.0319(9) Uani 1 1 d . . .
C37 C 0.0285(3) 0.03178(14) 0.8720(3) 0.0350(10) Uani 1 1 d . . .
C38 C 0.0010(4) -0.01249(15) 0.8876(3) 0.0441(11) Uani 1 1 d . . .
H38 H -0.0548 -0.0255 0.8549 0.053 Uiso 1 1 calc R . .
C39 C 0.0548(5) -0.03577(16) 0.9490(4) 0.0554(14) Uani 1 1 d . . .
H39 H 0.0371 -0.0650 0.9563 0.066 Uiso 1 1 calc R . .
C40 C 0.1369(4) -0.01675(18) 1.0020(4) 0.0570(14) Uani 1 1 d . . .
H40 H 0.1726 -0.0332 1.0441 0.068 Uiso 1 1 calc R . .
C41 C 0.1635(4) 0.02539(17) 0.9916(3) 0.0487(12) Uani 1 1 d . . .
H41 H 0.2165 0.0383 1.0277 0.058 Uiso 1 1 calc R . .
C42 C 0.1116(3) 0.05060(15) 0.9260(3) 0.0377(10) Uani 1 1 d . . .
C43 C 0.1418(3) 0.09407(15) 0.9141(3) 0.0362(10) Uani 1 1 d . . .
H43 H 0.1960 0.1065 0.9497 0.043 Uiso 1 1 calc R . .
C44 C 0.0930(3) 0.11850(13) 0.8512(3) 0.0310(9) Uani 1 1 d . . .
C45 C 0.0093(3) 0.09967(13) 0.7966(3) 0.0313(9) Uani 1 1 d . . .
C46 C 0.1271(3) 0.16434(13) 0.8404(3) 0.0321(9) Uani 1 1 d . . .
C47 C 0.4104(3) 0.27892(16) 0.8688(3) 0.0405(11) Uani 1 1 d . . .
C48 C 0.5140(3) 0.28829(15) 0.9139(2) 0.0325(9) Uani 1 1 d . . .
C49 C 0.5601(4) 0.32582(16) 0.8990(3) 0.0408(11) Uani 1 1 d . . .
H49 H 0.5285 0.3441 0.8581 0.049 Uiso 1 1 calc R . .
C50 C 0.6553(3) 0.33723(16) 0.9452(3) 0.0417(11) Uani 1 1 d . . .
C51 C 0.6971(5) 0.3793(2) 0.9382(4) 0.0621(16) Uani 1 1 d . . .
H51 H 0.6634 0.3991 0.9005 0.075 Uiso 1 1 calc R . .
C52 C 0.7856(5) 0.3911(2) 0.9859(5) 0.073(2) Uani 1 1 d . . .
H52 H 0.8113 0.4192 0.9817 0.088 Uiso 1 1 calc R . .
C53 C 0.8383(4) 0.3610(2) 1.0412(4) 0.0664(18) Uani 1 1 d . . .
H53 H 0.8994 0.3693 1.0731 0.080 Uiso 1 1 calc R . .
C54 C 0.8016(3) 0.31923(18) 1.0495(3) 0.0484(13) Uani 1 1 d . . .
H54 H 0.8382 0.2994 1.0860 0.058 Uiso 1 1 calc R . .
C55 C 0.7071(3) 0.30650(16) 1.0017(3) 0.0354(10) Uani 1 1 d . . .
C56 C 0.6622(3) 0.26571(14) 1.0143(2) 0.0296(9) Uani 1 1 d . . .
C57 C 0.5648(3) 0.25909(14) 0.9750(3) 0.0306(9) Uani 1 1 d . . .
C58 C 0.7165(3) 0.23132(16) 1.0723(2) 0.0346(9) Uani 1 1 d . . .
H58A H 0.6704 0.2085 1.0772 0.041 Uiso 1 1 calc R . .
H58B H 0.7413 0.2459 1.1216 0.041 Uiso 1 1 calc R . .
C59 C -0.1980(3) 0.29147(14) 0.5523(2) 0.0293(8) Uani 1 1 d . . .
C60 C -0.2139(3) 0.32041(14) 0.4880(2) 0.0293(8) Uani 1 1 d . . .
C61 C -0.3087(3) 0.33122(15) 0.4398(3) 0.0377(10) Uani 1 1 d . . .
H61 H -0.3634 0.3187 0.4498 0.045 Uiso 1 1 calc R . .
C62 C -0.3211(4) 0.35955(18) 0.3791(3) 0.0498(13) Uani 1 1 d . . .
H62 H -0.3841 0.3665 0.3491 0.060 Uiso 1 1 calc R . .
C63 C -0.2414(4) 0.3782(2) 0.3611(3) 0.0536(14) Uani 1 1 d . . .
H63 H -0.2510 0.3966 0.3185 0.064 Uiso 1 1 calc R . .
C64 C -0.1487(4) 0.36925(18) 0.4067(3) 0.0462(12) Uani 1 1 d . . .
H64 H -0.0955 0.3821 0.3949 0.055 Uiso 1 1 calc R . .
C65 C -0.1321(3) 0.34097(15) 0.4710(3) 0.0331(9) Uani 1 1 d . . .
C66 C -0.0378(3) 0.33410(15) 0.5212(3) 0.0356(10) Uani 1 1 d . . .
H66 H 0.0154 0.3476 0.5104 0.043 Uiso 1 1 calc R . .
C67 C -0.0218(3) 0.30831(15) 0.5853(3) 0.0344(9) Uani 1 1 d . . .
C68 C -0.1041(3) 0.28675(16) 0.6006(3) 0.0357(10) Uani 1 1 d . . .
C69 C 0.0798(3) 0.30379(16) 0.6385(3) 0.0381(10) Uani 1 1 d . . .
C70 C -0.0581(4) 0.2496(2) 0.8326(4) 0.0549(14) Uani 1 1 d . . .
H70 H -0.0642 0.2193 0.8206 0.066 Uiso 1 1 calc R . .
C71 C -0.2317(5) 0.2495(3) 0.8156(5) 0.084(2) Uani 1 1 d . . .
H71A H -0.2749 0.2637 0.7714 0.126 Uiso 1 1 calc R . .
H71B H -0.2579 0.2524 0.8582 0.126 Uiso 1 1 calc R . .
H71C H -0.2255 0.2183 0.8051 0.126 Uiso 1 1 calc R . .
C72 C -0.1328(6) 0.3178(3) 0.8505(6) 0.095(2) Uani 1 1 d U . .
H72A H -0.0793 0.3240 0.8953 0.142 Uiso 1 1 calc R . .
H72B H -0.1931 0.3269 0.8593 0.142 Uiso 1 1 calc R . .
H72C H -0.1238 0.3342 0.8078 0.142 Uiso 1 1 calc R . .
C73 C 0.1983(7) 0.3133(3) 0.9879(5) 0.100(3) Uani 1 1 d U . .
H73 H 0.2289 0.3388 0.9766 0.120 Uiso 1 1 calc R . .
C74 C 0.0788(9) 0.2821(4) 1.0440(7) 0.137(4) Uani 1 1 d U . .
H74A H 0.0103 0.2894 1.0274 0.205 Uiso 1 1 calc R . .
H74B H 0.0987 0.2766 1.0982 0.205 Uiso 1 1 calc R . .
H74C H 0.0902 0.2558 1.0177 0.205 Uiso 1 1 calc R . .
C75 C 0.1119(9) 0.3613(4) 1.0543(7) 0.130(3) Uani 1 1 d U . .
H75A H 0.1635 0.3818 1.0536 0.196 Uiso 1 1 calc R . .
H75B H 0.1073 0.3588 1.1055 0.196 Uiso 1 1 calc R . .
H75C H 0.0510 0.3723 1.0212 0.196 Uiso 1 1 calc R . .
C76 C 0.3279(13) 0.4654(5) 0.9857(11) 0.198(7) Uiso 1 1 d D . .
C77 C 0.4316(14) 0.4461(7) 0.9315(11) 0.207(7) Uiso 1 1 d . . .
C78 C 0.3752(14) 0.3764(5) 0.9813(12) 0.226(7) Uiso 1 1 d DU . .
C79 C 0.3074(4) 0.6030(3) 0.2901(4) 0.0708(18) Uani 1 1 d . . .
H79 H 0.3445 0.5847 0.2681 0.085 Uiso 1 1 calc R . .
C80 C 0.1718(6) 0.6094(3) 0.3395(6) 0.103(2) Uani 1 1 d U . .
H80A H 0.1967 0.6089 0.3943 0.154 Uiso 1 1 calc R . .
H80B H 0.1071 0.5968 0.3240 0.154 Uiso 1 1 calc R . .
H80C H 0.1692 0.6398 0.3217 0.154 Uiso 1 1 calc R . .
C81 C 0.2137(6) 0.5370(2) 0.2985(6) 0.092(3) Uani 1 1 d . . .
H81A H 0.2546 0.5236 0.2711 0.138 Uiso 1 1 calc R . .
H81B H 0.1462 0.5326 0.2703 0.138 Uiso 1 1 calc R . .
H81C H 0.2266 0.5232 0.3479 0.138 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
Ce1 O2 2.479(3) . ?
Ce1 O7 2.439(3) . ?
Ce1 O10 2.539(3) . ?
Ce1 O11 2.586(3) . ?
Ce1 O14 2.484(3) . ?
Ce1 O17 2.429(3) . ?
Ce1 O19 2.467(4) . ?
Ce1 O20 2.530(4) . ?
Ce1 C46 2.947(4) . ?
Ce2 O1 2.402(3) . ?
Ce2 O4 2.490(3) . ?
Ce2 O5 2.586(3) . ?
Ce2 O8 2.451(3) . ?
Ce2 O13 2.471(4) . ?
Ce2 O16 2.452(3) . ?
Ce2 O21 2.556(3) . ?
Ce2 O22 2.553(4) . ?
Ce2 C23 2.923(4) . ?
O1 C1 1.252(6) . ?
O2 C1 1.256(6) . ?
O3 H3 0.818(11) . ?
O3 C11 1.370(5) . ?
O4 C23 1.255(6) . ?
O5 C23 1.283(6) . ?
O6 H6 0.820(11) . ?
O6 C22 1.366(6) . ?
O7 C24 1.249(6) . ?
O8 C24 1.264(6) . ?
O9 H9 0.8200 . ?
O9 C34 1.352(6) . ?
O10 C46 1.265(5) . ?
O11 C46 1.271(5) . ?
O12 H12 0.819(11) . ?
O12 C45 1.351(6) . ?
O13 C47 1.254(6) . ?
O14 C47 1.247(7) . ?
O15 H15 0.820(11) . ?
O15 C57 1.356(5) . ?
O16 C69 1.247(6) . ?
O17 C69 1.266(6) . ?
O18 H18 0.8200 . ?
O18 C68 1.361(6) . ?
O19 C70 1.243(7) . ?
O20 C73 1.230(9) . ?
O21 H21A 0.8774 . ?
O21 H21B 0.875(11) . ?
O22 H22A 0.8558 . ?
O22 H22B 0.879(11) . ?
O23 C79 1.220(9) . ?
O24 C76 1.245(10) . ?
N1 C70 1.287(7) . ?
N1 C71 1.453(8) . ?
N1 C72 1.438(9) . ?
N2 C73 1.351(11) . ?
N2 C74 1.397(12) . ?
N2 C75 1.448(12) . ?
N3 C79 1.311(8) . ?
N3 C80 1.418(9) . ?
N3 C81 1.434(9) . ?
N4 C76 1.387(9) . ?
N4 C77 1.44(2) . ?
N4 C78 1.478(9) . ?
C1 C2 1.486(6) . ?
C2 C3 1.368(7) . ?
C2 C11 1.424(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.403(7) . ?
C4 C5 1.411(7) . ?
C4 C9 1.420(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(9) . ?
C6 H6A 0.9300 . ?
C6 C7 1.376(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(7) . ?
C9 C10 1.432(6) . ?
C10 C11 1.369(6) . ?
C10 C12 1.524(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(6) 2_646 ?
C13 C12 1.523(6) 2_656 ?
C13 C14 1.418(7) . ?
C13 C22 1.379(6) . ?
C14 C15 1.422(6) . ?
C14 C19 1.421(7) . ?
C15 H15A 0.9300 . ?
C15 C16 1.364(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(8) . ?
C18 H18A 0.9300 . ?
C18 C19 1.409(7) . ?
C19 C20 1.409(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(7) . ?
C21 C22 1.431(6) . ?
C21 C23 1.487(6) . ?
C24 C25 1.494(6) . ?
C25 C26 1.374(7) . ?
C25 C34 1.430(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.401(7) . ?
C27 C28 1.411(8) . ?
C27 C32 1.415(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.343(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.423(6) . ?
C32 C33 1.415(7) . ?
C33 C34 1.379(6) . ?
C33 C35 1.520(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.525(6) 2_556 ?
C36 C35 1.525(6) 2_546 ?
C36 C37 1.424(7) . ?
C36 C45 1.390(6) . ?
C37 C38 1.431(6) . ?
C37 C42 1.420(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.353(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.404(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.344(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.426(7) . ?
C42 C43 1.405(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(6) . ?
C44 C45 1.431(6) . ?
C44 C46 1.486(5) . ?
C47 C48 1.495(6) . ?
C48 C49 1.366(7) . ?
C48 C57 1.435(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.417(7) . ?
C50 C51 1.412(7) . ?
C50 C55 1.417(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.356(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.396(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.429(7) . ?
C55 C56 1.426(6) . ?
C56 C57 1.380(6) . ?
C56 C58 1.516(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.532(6) 4_666 ?
C59 C58 1.532(6) 4_465 ?
C59 C60 1.422(6) . ?
C59 C68 1.381(6) . ?
C60 C61 1.421(6) . ?
C60 C65 1.432(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.365(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.369(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.410(7) . ?
C65 C66 1.407(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.364(7) . ?
C67 C68 1.437(6) . ?
C67 C69 1.498(6) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ce1 O10 81.97(11) . . ?
O2 Ce1 O11 69.22(11) . . ?
O2 Ce1 O14 74.54(13) . . ?
O2 Ce1 O20 142.20(12) . . ?
O2 Ce1 C46 74.95(12) . . ?
O7 Ce1 O2 124.39(11) . . ?
O7 Ce1 O10 151.07(12) . . ?
O7 Ce1 O11 143.96(11) . . ?
O7 Ce1 O14 97.47(13) . . ?
O7 Ce1 O19 80.99(13) . . ?
O7 Ce1 O20 75.49(12) . . ?
O7 Ce1 C46 157.93(12) . . ?
O10 Ce1 O11 50.75(10) . . ?
O10 Ce1 C46 25.27(11) . . ?
O11 Ce1 C46 25.50(11) . . ?
O14 Ce1 O10 76.84(12) . . ?
O14 Ce1 O11 118.55(12) . . ?
O14 Ce1 O20 70.85(14) . . ?
O14 Ce1 C46 98.33(13) . . ?
O17 Ce1 O2 75.18(12) . . ?
O17 Ce1 O7 73.80(13) . . ?
O17 Ce1 O10 129.92(11) . . ?
O17 Ce1 O11 79.41(11) . . ?
O17 Ce1 O14 135.11(13) . . ?
O17 Ce1 O19 79.38(14) . . ?
O17 Ce1 O20 141.90(13) . . ?
O17 Ce1 C46 104.87(12) . . ?
O19 Ce1 O2 135.49(13) . . ?
O19 Ce1 O10 87.32(13) . . ?
O19 Ce1 O11 70.62(13) . . ?
O19 Ce1 O14 143.98(15) . . ?
O19 Ce1 O20 74.01(14) . . ?
O19 Ce1 C46 77.16(13) . . ?
O20 Ce1 O10 75.86(12) . . ?
O20 Ce1 O11 115.51(12) . . ?
O20 Ce1 C46 95.32(13) . . ?
O1 Ce2 O4 143.50(12) . . ?
O1 Ce2 O5 142.16(12) . . ?
O1 Ce2 O8 129.24(12) . . ?
O1 Ce2 O13 72.91(12) . . ?
O1 Ce2 O16 83.33(13) . . ?
O1 Ce2 O21 68.11(12) . . ?
O1 Ce2 O22 76.61(13) . . ?
O1 Ce2 C23 151.67(13) . . ?
O4 Ce2 O5 51.25(10) . . ?
O4 Ce2 O21 76.52(11) . . ?
O4 Ce2 O22 83.60(14) . . ?
O4 Ce2 C23 25.22(12) . . ?
O5 Ce2 C23 26.04(12) . . ?
O8 Ce2 O4 84.54(11) . . ?
O8 Ce2 O5 72.54(11) . . ?
O8 Ce2 O13 72.60(11) . . ?
O8 Ce2 O16 72.92(13) . . ?
O8 Ce2 O21 140.81(12) . . ?
O8 Ce2 O22 141.23(13) . . ?
O8 Ce2 C23 77.86(12) . . ?
O13 Ce2 O4 139.48(12) . . ?
O13 Ce2 O5 89.50(11) . . ?
O13 Ce2 O21 140.30(11) . . ?
O13 Ce2 O22 93.61(15) . . ?
O13 Ce2 C23 115.12(13) . . ?
O16 Ce2 O4 96.72(12) . . ?
O16 Ce2 O5 134.41(12) . . ?
O16 Ce2 O13 107.41(13) . . ?
O16 Ce2 O21 75.61(13) . . ?
O16 Ce2 O22 145.18(15) . . ?
O16 Ce2 C23 116.91(12) . . ?
O21 Ce2 O5 117.17(11) . . ?
O21 Ce2 C23 96.53(12) . . ?
O22 Ce2 O5 71.26(12) . . ?
O22 Ce2 O21 70.61(14) . . ?
O22 Ce2 C23 75.80(13) . . ?
C1 O1 Ce2 141.9(3) . . ?
C1 O2 Ce1 141.7(3) . . ?
C11 O3 H3 104(4) . . ?
C23 O4 Ce2 97.0(3) . . ?
C23 O5 Ce2 91.8(2) . . ?
C22 O6 H6 109(4) . . ?
C24 O7 Ce1 146.6(3) . . ?
C24 O8 Ce2 140.9(3) . . ?
C34 O9 H9 109.5 . . ?
C46 O10 Ce1 95.7(3) . . ?
C46 O11 Ce1 93.3(2) . . ?
C45 O12 H12 101(4) . . ?
C47 O13 Ce2 163.2(3) . . ?
C47 O14 Ce1 108.9(3) . . ?
C57 O15 H15 110(4) . . ?
C69 O16 Ce2 138.5(3) . . ?
C69 O17 Ce1 151.2(3) . . ?
C68 O18 H18 109.5 . . ?
C70 O19 Ce1 144.2(4) . . ?
C73 O20 Ce1 122.8(5) . . ?
Ce2 O21 H21A 110.4 . . ?
Ce2 O21 H21B 144(5) . . ?
H21A O21 H21B 101.0 . . ?
Ce2 O22 H22A 109.5 . . ?
Ce2 O22 H22B 130(5) . . ?
H22A O22 H22B 113.7 . . ?
C70 N1 C71 122.9(6) . . ?
C70 N1 C72 120.5(6) . . ?
C72 N1 C71 116.5(6) . . ?
C73 N2 C74 123.4(9) . . ?
C73 N2 C75 120.9(9) . . ?
C74 N2 C75 115.7(9) . . ?
C79 N3 C80 120.6(6) . . ?
C79 N3 C81 123.1(6) . . ?
C80 N3 C81 116.2(6) . . ?
C76 N4 C77 95.3(14) . . ?
C76 N4 C78 147.1(15) . . ?
C77 N4 C78 117.6(15) . . ?
O1 C1 O2 123.6(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 C2 118.0(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C11 118.4(4) . . ?
C11 C2 C1 122.2(4) . . ?
C2 C3 H3A 118.9 . . ?
C2 C3 C4 122.2(4) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 C9 118.9(4) . . ?
C5 C4 C9 119.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6A 119.9 . . ?
C5 C6 C7 120.2(5) . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 119.5(4) . . ?
C8 C9 C4 117.6(4) . . ?
C8 C9 C10 122.9(4) . . ?
C9 C10 C12 121.0(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 C12 120.1(4) . . ?
O3 C11 C2 119.4(4) . . ?
C10 C11 O3 118.5(4) . . ?
C10 C11 C2 122.1(4) . . ?
C10 C12 H12A 108.7 . . ?
C10 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C10 114.4(4) 2_646 . ?
C13 C12 H12A 108.7 2_646 . ?
C13 C12 H12B 108.7 2_646 . ?
C14 C13 C12 120.8(4) . 2_656 ?
C22 C13 C12 119.9(4) . 2_656 ?
C22 C13 C14 119.3(4) . . ?
C13 C14 C15 122.9(4) . . ?
C13 C14 C19 120.1(4) . . ?
C19 C14 C15 117.0(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18A 119.6 . . ?
C17 C18 C19 120.8(5) . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C14 120.1(4) . . ?
C20 C19 C14 118.4(4) . . ?
C20 C19 C18 121.5(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 C23 119.6(4) . . ?
C22 C21 C23 121.6(4) . . ?
O6 C22 C13 119.0(4) . . ?
O6 C22 C21 119.8(4) . . ?
C13 C22 C21 121.2(4) . . ?
O4 C23 Ce2 57.7(2) . . ?
O4 C23 O5 119.9(4) . . ?
O4 C23 C21 120.9(4) . . ?
O5 C23 Ce2 62.2(2) . . ?
O5 C23 C21 119.2(4) . . ?
C21 C23 Ce2 177.4(3) . . ?
O7 C24 O8 123.6(4) . . ?
O7 C24 C25 118.7(4) . . ?
O8 C24 C25 117.7(4) . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 C34 118.4(4) . . ?
C34 C25 C24 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 121.3(5) . . ?
C26 C27 C32 119.8(4) . . ?
C28 C27 C32 118.8(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(7) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.7(5) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 117.9(4) . . ?
C27 C32 C33 119.1(4) . . ?
C33 C32 C31 123.0(4) . . ?
C32 C33 C35 120.6(4) . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 C35 119.8(4) . . ?
O9 C34 C25 120.5(4) . . ?
O9 C34 C33 118.1(4) . . ?
C33 C34 C25 121.3(4) . . ?
C33 C35 H35A 108.4 . . ?
C33 C35 H35B 108.4 . . ?
C33 C35 C36 115.5(4) . 2_556 ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.4 2_556 . ?
C36 C35 H35B 108.4 2_556 . ?
C37 C36 C35 122.7(4) . 2_546 ?
C45 C36 C35 118.5(4) . 2_546 ?
C45 C36 C37 118.7(4) . . ?
C36 C37 C38 123.2(4) . . ?
C42 C37 C36 120.0(4) . . ?
C42 C37 C38 116.8(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(5) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 119.9(4) . . ?
C43 C42 C37 119.4(4) . . ?
C43 C42 C41 120.7(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C45 119.6(4) . . ?
C43 C44 C46 119.8(4) . . ?
C45 C44 C46 120.6(4) . . ?
O12 C45 C36 118.5(4) . . ?
O12 C45 C44 120.5(4) . . ?
C36 C45 C44 121.0(4) . . ?
O10 C46 Ce1 59.0(2) . . ?
O10 C46 O11 120.1(4) . . ?
O10 C46 C44 120.3(4) . . ?
O11 C46 Ce1 61.2(2) . . ?
O11 C46 C44 119.6(4) . . ?
C44 C46 Ce1 176.1(3) . . ?
O13 C47 C48 120.6(5) . . ?
O14 C47 O13 121.0(4) . . ?
O14 C47 C48 118.5(4) . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 C57 119.3(4) . . ?
C57 C48 C47 120.6(4) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 121.2(5) . . ?
C51 C50 C55 119.8(5) . . ?
C55 C50 C49 118.9(4) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(6) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(6) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(6) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 118.1(4) . . ?
C50 C55 C56 120.5(4) . . ?
C56 C55 C54 121.2(5) . . ?
C55 C56 C58 121.9(4) . . ?
C57 C56 C55 118.1(4) . . ?
C57 C56 C58 119.9(4) . . ?
O15 C57 C48 120.2(4) . . ?
O15 C57 C56 118.4(4) . . ?
C56 C57 C48 121.4(4) . . ?
C56 C58 H58A 108.6 . . ?
C56 C58 H58B 108.6 . . ?
C56 C58 C59 114.5(4) . 4_666 ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.6 4_666 . ?
C59 C58 H58B 108.6 4_666 . ?
C60 C59 C58 121.3(4) . 4_465 ?
C68 C59 C58 119.8(4) . 4_465 ?
C68 C59 C60 118.7(4) . . ?
C59 C60 C65 119.7(4) . . ?
C61 C60 C59 122.9(4) . . ?
C61 C60 C65 117.3(4) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(4) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.3(4) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(5) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.3(5) . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C60 119.3(4) . . ?
C66 C65 C60 118.9(4) . . ?
C66 C65 C64 121.8(4) . . ?
C65 C66 H66 119.0 . . ?
C67 C66 C65 122.1(4) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C68 118.6(4) . . ?
C66 C67 C69 119.7(4) . . ?
C68 C67 C69 121.7(4) . . ?
O18 C68 C59 118.2(4) . . ?
O18 C68 C67 120.0(4) . . ?
C59 C68 C67 121.8(4) . . ?
O16 C69 O17 122.8(4) . . ?
O16 C69 C67 119.6(4) . . ?
O17 C69 C67 117.6(4) . . ?
O19 C70 N1 125.3(6) . . ?
O19 C70 H70 117.3 . . ?
N1 C70 H70 117.3 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
N1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O20 C73 N2 122.3(10) . . ?
O20 C73 H73 118.8 . . ?
N2 C73 H73 118.8 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O24 C76 N4 92.8(13) . . ?
O23 C79 N3 126.9(7) . . ?
O23 C79 H79 116.6 . . ?
N3 C79 H79 116.6 . . ?
N3 C80 H80A 109.5 . . ?
N3 C80 H80B 109.5 . . ?
N3 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N3 C81 H81A 109.5 . . ?
N3 C81 H81B 109.5 . . ?
N3 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
####################################################################### 
# 
# 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_Pr-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024565'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C73.5 H56.5 N1.5 O22 Pr2, C3 H7 N O, C3 N O'
_chemical_formula_sum            'C79.50 H71.50 N3.50 O24 Pr2'
_chemical_formula_weight         1741.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O6N2Pr2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.26463(15)
_cell_length_b                   29.8504(3)
_cell_length_c                   18.2812(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0122(12)
_cell_angle_gamma                90.00
_cell_volume                     7443.61(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14085
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2105
_cell_measurement_theta_min      2.8650
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.84020
_exptl_absorpt_correction_T_min  0.80811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32578
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   25.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   39.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000  -30.0000 174

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   23.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   89.00   0.5000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000  120.0000 160
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0408611000
_diffrn_orient_matrix_UB_12      -0.0020858000
_diffrn_orient_matrix_UB_13      0.0330671000
_diffrn_orient_matrix_UB_21      0.0018029000
_diffrn_orient_matrix_UB_22      0.0236493000
_diffrn_orient_matrix_UB_23      0.0042456000
_diffrn_orient_matrix_UB_31      -0.0320904000
_diffrn_orient_matrix_UB_32      -0.0013564000
_diffrn_orient_matrix_UB_33      0.0230978000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12669
_reflns_number_total             15633
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         15633
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0311P)²+13.3200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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 0.312898(8) 0.256892(4) 0.175717(8) 0.02271(3) Uani 1 1 d . . .
Pr2 Pr 0.173654(9) 0.331119(4) 0.322843(8) 0.02381(3) Uani 1 1 d . . .
O1 O 0.34919(12) 0.32080(8) 0.37922(13) 0.0492(6) Uani 1 1 d . . .
O2 O 0.40814(13) 0.27871(8) 0.30236(12) 0.0480(6) Uani 1 1 d . . .
O3 O 0.59006(13) 0.25972(8) 0.33654(11) 0.0568(7) Uani 1 1 d . . .
H3 H 0.5320 0.2601 0.3117 0.085 Uiso 1 1 calc R . .
O4 O 1.12866(16) 0.19880(7) 0.69310(12) 0.0529(7) Uani 1 1 d . . .
O5 O 1.13644(13) 0.24942(9) 0.60885(13) 0.0555(7) Uani 1 1 d . . .
O6 O 0.98259(12) 0.27545(7) 0.50533(11) 0.0401(5) Uani 1 1 d . . .
H6 H 1.0384 0.2773 0.5344 0.060 Uiso 1 1 calc R . .
O7 O 0.17051(15) 0.25125(6) 0.33431(12) 0.0439(6) Uani 1 1 d . . .
O8 O 0.24389(13) 0.21327(6) 0.26197(11) 0.0401(5) Uani 1 1 d . . .
O9 O 0.24280(13) 0.12643(6) 0.27311(13) 0.0471(6) Uani 1 1 d . . .
H9 H 0.2617 0.1510 0.2632 0.071 Uiso 1 1 calc R . .
O10 O 0.16040(13) 0.40270(6) 0.38864(11) 0.0421(5) Uani 1 1 d . . .
O11 O 0.06160(13) 0.39855(6) 0.27131(11) 0.0400(5) Uani 1 1 d . . .
O12 O -0.05033(14) 0.46468(6) 0.21271(11) 0.0401(5) Uani 1 1 d . . .
H12 H -0.0205 0.4410 0.2148 0.060 Uiso 1 1 calc R . .
O13 O 0.31990(14) 0.33802(6) 0.17406(12) 0.0451(6) Uani 1 1 d . . .
O14 O 0.25465(13) 0.37748(7) 0.24964(12) 0.0424(5) Uani 1 1 d . . .
O15 O 0.27660(14) 0.46285(7) 0.25982(13) 0.0563(6) Uani 1 1 d . . .
H15 H 0.2594 0.4380 0.2702 0.084 Uiso 1 1 calc R . .
O16 O 0.30255(14) 0.18216(6) 0.10928(11) 0.0401(5) Uani 1 1 d . . .
O17 O 0.41456(13) 0.18559(6) 0.22112(11) 0.0371(5) Uani 1 1 d . . .
O18 O 0.54119(14) 0.12328(6) 0.26561(11) 0.0422(6) Uani 1 1 d . . .
H18 H 0.5151 0.1478 0.2651 0.063 Uiso 1 1 calc R . .
O19 O 0.47400(14) 0.26581(8) 0.15512(14) 0.0576(7) Uani 1 1 d . . .
O20 O 0.28275(17) 0.27694(7) 0.03552(12) 0.0524(6) Uani 1 1 d . . .
O21 O 0.00601(13) 0.31492(8) 0.33834(15) 0.0597(7) Uani 1 1 d . . .
H21A H 0.0099 0.3106 0.3866 0.090 Uiso 1 1 d R . .
H21B H -0.0335 0.3376 0.3215 0.090 Uiso 1 1 d R . .
O22 O 0.19220(14) 0.30734(7) 0.46003(11) 0.0407(5) Uani 1 1 d . . .
H22A H 0.2148 0.2791 0.4685 0.061 Uiso 1 1 d R . .
H22B H 0.2347 0.3250 0.4941 0.061 Uiso 1 1 d R . .
O23 O 0.83173(18) 0.35699(11) 0.30093(18) 0.0862(10) Uani 1 1 d . . .
O24 O 0.1477(8) 0.3548(4) 0.0185(7) 0.193(3) Uiso 0.478(6) 1 d P A 1
O24A O 0.2338(8) 0.4448(4) -0.0187(6) 0.193(3) Uiso 0.522(6) 1 d P A 2
N1 N 0.63528(17) 0.27040(10) 0.16673(16) 0.0557(7) Uani 1 1 d U . .
N2 N 0.3670(4) 0.3181(2) -0.0249(3) 0.0587(14) Uani 0.50 1 d PU . .
N3 N 0.7338(2) 0.41522(11) 0.30815(19) 0.0690(8) Uani 1 1 d U . .
N4 N 0.1361(3) 0.42245(17) 0.0256(3) 0.1361(18) Uiso 1 1 d D A .
C1 C 0.41916(17) 0.30223(10) 0.36240(16) 0.0365(7) Uani 1 1 d . . .
C2 C 0.52121(17) 0.30698(10) 0.41563(15) 0.0331(7) Uani 1 1 d . . .
C3 C 0.53694(18) 0.33284(9) 0.48017(15) 0.0343(7) Uani 1 1 d . . .
H3A H 0.4836 0.3458 0.4917 0.041 Uiso 1 1 calc R . .
C4 C 0.63204(17) 0.34028(9) 0.52943(15) 0.0316(7) Uani 1 1 d . . .
C5 C 0.6480(2) 0.36856(11) 0.59342(17) 0.0442(8) Uani 1 1 d . . .
H5 H 0.5946 0.3812 0.6050 0.053 Uiso 1 1 calc R . .
C6 C 0.7409(2) 0.37785(12) 0.63908(18) 0.0520(9) Uani 1 1 d . . .
H6A H 0.7504 0.3964 0.6815 0.062 Uiso 1 1 calc R . .
C7 C 0.8213(2) 0.35898(11) 0.62076(18) 0.0468(9) Uani 1 1 d . . .
H7 H 0.8846 0.3659 0.6505 0.056 Uiso 1 1 calc R . .
C8 C 0.80854(18) 0.33073(10) 0.56038(16) 0.0356(7) Uani 1 1 d . . .
H8 H 0.8633 0.3184 0.5502 0.043 Uiso 1 1 calc R . .
C9 C 0.71363(16) 0.31952(9) 0.51227(14) 0.0275(6) Uani 1 1 d . . .
C10 C 0.69796(16) 0.29050(9) 0.44815(14) 0.0270(6) Uani 1 1 d . . .
C11 C 0.60347(17) 0.28555(10) 0.40024(15) 0.0328(7) Uani 1 1 d . . .
C12 C 0.78279(17) 0.26771(10) 0.42851(14) 0.0327(7) Uani 1 1 d . . .
H12A H 0.8290 0.2905 0.4235 0.039 Uiso 1 1 calc R . .
H12B H 0.7578 0.2532 0.3792 0.039 Uiso 1 1 calc R . .
C13 C 1.08925(19) 0.22035(10) 0.63303(16) 0.0384(8) Uani 1 1 d . . .
C14 C 0.98587(17) 0.21095(9) 0.58712(15) 0.0322(7) Uani 1 1 d . . .
C15 C 0.93953(19) 0.17355(10) 0.60195(16) 0.0391(7) Uani 1 1 d . . .
H15A H 0.9713 0.1553 0.6429 0.047 Uiso 1 1 calc R . .
C16 C 0.8444(2) 0.16207(10) 0.55637(18) 0.0426(8) Uani 1 1 d . . .
C17 C 0.8024(2) 0.12005(12) 0.5640(2) 0.0638(10) Uani 1 1 d . . .
H17 H 0.8358 0.1003 0.6021 0.077 Uiso 1 1 calc R . .
C18 C 0.7132(3) 0.10844(13) 0.5157(2) 0.0720(12) Uani 1 1 d . . .
H18A H 0.6869 0.0804 0.5199 0.086 Uiso 1 1 calc R . .
C19 C 0.6619(2) 0.13807(13) 0.4608(2) 0.0671(11) Uani 1 1 d . . .
H19 H 0.6010 0.1297 0.4285 0.081 Uiso 1 1 calc R . .
C20 C 0.69838(19) 0.17941(11) 0.45262(19) 0.0482(9) Uani 1 1 d . . .
H20 H 0.6612 0.1992 0.4162 0.058 Uiso 1 1 calc R . .
C21 C 0.79264(17) 0.19254(10) 0.49930(15) 0.0327(7) Uani 1 1 d . . .
C22 C 0.83764(16) 0.23304(9) 0.48659(14) 0.0279(6) Uani 1 1 d . . .
C23 C 0.93566(16) 0.23985(9) 0.52609(14) 0.0284(6) Uani 1 1 d . . .
C24 C 0.18516(19) 0.21614(9) 0.30158(15) 0.0310(7) Uani 1 1 d . . .
C25 C 0.12952(19) 0.17538(9) 0.31034(15) 0.0313(6) Uani 1 1 d . . .
C26 C 0.0447(2) 0.17977(10) 0.33100(16) 0.0394(7) Uani 1 1 d . . .
H26 H 0.0255 0.2081 0.3421 0.047 Uiso 1 1 calc R . .
C27 C -0.01344(19) 0.14268(10) 0.33574(17) 0.0401(7) Uani 1 1 d . . .
C28 C -0.1018(2) 0.14745(12) 0.3564(2) 0.0591(9) Uani 1 1 d . . .
H28 H -0.1218 0.1758 0.3668 0.071 Uiso 1 1 calc R . .
C29 C -0.1573(2) 0.11129(13) 0.3611(2) 0.0644(10) Uani 1 1 d . . .
H29 H -0.2156 0.1150 0.3734 0.077 Uiso 1 1 calc R . .
C30 C -0.1271(2) 0.06874(12) 0.34744(19) 0.0556(9) Uani 1 1 d . . .
H30 H -0.1647 0.0441 0.3520 0.067 Uiso 1 1 calc R . .
C31 C -0.0431(2) 0.06248(11) 0.32748(17) 0.0442(8) Uani 1 1 d . . .
H31 H -0.0246 0.0336 0.3186 0.053 Uiso 1 1 calc R . .
C32 C 0.01657(18) 0.09905(10) 0.31998(15) 0.0349(7) Uani 1 1 d . . .
C33 C 0.10391(18) 0.09413(9) 0.29713(16) 0.0318(6) Uani 1 1 d . . .
C34 C 0.15814(18) 0.13144(9) 0.29332(16) 0.0335(7) Uani 1 1 d . . .
C35 C 0.13558(18) 0.04817(9) 0.27605(16) 0.0338(7) Uani 1 1 d . . .
H35A H 0.1973 0.0514 0.2643 0.041 Uiso 1 1 calc R . .
H35B H 0.1468 0.0286 0.3201 0.041 Uiso 1 1 calc R . .
C36 C 0.09403(18) 0.41969(9) 0.33450(16) 0.0331(7) Uani 1 1 d . . .
C37 C 0.05179(18) 0.46436(9) 0.34381(16) 0.0327(7) Uani 1 1 d . . .
C38 C 0.08233(19) 0.48595(10) 0.41271(17) 0.0392(8) Uani 1 1 d . . .
H38 H 0.1300 0.4726 0.4527 0.047 Uiso 1 1 calc R . .
C39 C 0.0437(2) 0.52798(10) 0.42495(16) 0.0380(7) Uani 1 1 d . . .
C40 C 0.0766(2) 0.55076(12) 0.49603(19) 0.0532(9) Uani 1 1 d . . .
H40 H 0.1274 0.5386 0.5352 0.064 Uiso 1 1 calc R . .
C41 C 0.0351(3) 0.59001(11) 0.5078(2) 0.0578(10) Uani 1 1 d . . .
H41 H 0.0590 0.6051 0.5540 0.069 Uiso 1 1 calc R . .
C42 C -0.0427(2) 0.60733(11) 0.45105(19) 0.0537(9) Uani 1 1 d . . .
H42 H -0.0728 0.6334 0.4606 0.064 Uiso 1 1 calc R . .
C43 C -0.0767(2) 0.58718(10) 0.38106(18) 0.0438(8) Uani 1 1 d . . .
H43 H -0.1293 0.5997 0.3439 0.053 Uiso 1 1 calc R . .
C44 C -0.03232(18) 0.54719(9) 0.36455(16) 0.0346(7) Uani 1 1 d . . .
C45 C -0.06147(17) 0.52611(9) 0.29181(16) 0.0321(7) Uani 1 1 d . . .
C46 C -0.02113(17) 0.48538(9) 0.28236(15) 0.0306(6) Uani 1 1 d . . .
C47 C 0.30682(19) 0.37407(9) 0.20459(16) 0.0325(7) Uani 1 1 d . B .
C48 C 0.35677(18) 0.41567(9) 0.18872(15) 0.0320(7) Uani 1 1 d U . .
C49 C 0.4098(4) 0.4141(2) 0.1381(3) 0.0307(8) Uani 0.489(3) 1 d PU B 1
H49 H 0.4132 0.3879 0.1116 0.037 Uiso 0.489(3) 1 calc PR B 1
C49A C 0.4339(4) 0.4113(2) 0.1556(3) 0.0307(8) Uani 0.511(3) 1 d PU B 2
H49A H 0.4494 0.3827 0.1426 0.037 Uiso 0.511(3) 1 calc PR B 2
C50 C 0.4599(4) 0.4531(2) 0.1264(4) 0.0325(9) Uani 0.489(3) 1 d P B 1
C50A C 0.4888(4) 0.4474(2) 0.1411(4) 0.0325(9) Uani 0.511(3) 1 d P B 2
C51 C 0.5209(5) 0.4495(3) 0.0746(4) 0.0577(13) Uani 0.489(3) 1 d P B 1
H51 H 0.5257 0.4225 0.0506 0.069 Uiso 0.489(3) 1 calc PR B 1
C51A C 0.5634(5) 0.4456(3) 0.1086(4) 0.0577(13) Uani 0.511(3) 1 d P B 2
H51A H 0.5780 0.4180 0.0910 0.069 Uiso 0.511(3) 1 calc PR B 2
C52 C 0.5697(5) 0.4858(3) 0.0624(4) 0.0624(13) Uani 0.489(3) 1 d P B 1
H52 H 0.6095 0.4837 0.0303 0.075 Uiso 0.489(3) 1 calc PR B 1
C52A C 0.6180(5) 0.4816(3) 0.1002(4) 0.0624(13) Uani 0.511(3) 1 d P B 2
H52A H 0.6694 0.4782 0.0789 0.075 Uiso 0.511(3) 1 calc PR B 2
C53 C 0.5621(5) 0.5272(2) 0.0972(4) 0.0506(12) Uani 0.489(3) 1 d P B 1
H53 H 0.5980 0.5515 0.0880 0.061 Uiso 0.489(3) 1 calc PR B 1
C53A C 0.5958(5) 0.5238(2) 0.1240(4) 0.0506(12) Uani 0.511(3) 1 d P B 2
H53A H 0.6297 0.5492 0.1168 0.061 Uiso 0.511(3) 1 calc PR B 2
C54 C 0.5043(4) 0.5331(2) 0.1437(3) 0.0344(9) Uani 0.489(3) 1 d P B 1
H54 H 0.4931 0.5613 0.1611 0.041 Uiso 0.489(3) 1 calc PR B 1
C54A C 0.5230(5) 0.5265(2) 0.1581(4) 0.0344(9) Uani 0.511(3) 1 d P B 2
H54A H 0.5144 0.5541 0.1787 0.041 Uiso 0.511(3) 1 calc PR B 2
C55 C 0.46009(19) 0.49225(9) 0.16527(16) 0.0363(7) Uani 1 1 d . . .
C56 C 0.39402(18) 0.49547(9) 0.20988(16) 0.0315(6) Uani 1 1 d . B .
C57 C 0.34142(18) 0.45816(9) 0.21857(16) 0.0340(7) Uani 1 1 d . B .
C58 C 0.38326(18) 0.53898(9) 0.24965(17) 0.0352(7) Uani 1 1 d . . .
H58A H 0.3341 0.5347 0.2761 0.042 Uiso 1 1 calc R B .
H58B H 0.3588 0.5617 0.2109 0.042 Uiso 1 1 calc R . .
C59 C 0.37290(18) 0.16417(9) 0.16028(15) 0.0319(7) Uani 1 1 d . . .
C60 C 0.40688(17) 0.11850(9) 0.14884(15) 0.0292(6) Uani 1 1 d . . .
C61 C 0.35804(18) 0.09386(9) 0.08591(16) 0.0349(7) Uani 1 1 d . . .
H61 H 0.3035 0.1063 0.0506 0.042 Uiso 1 1 calc R . .
C62 C 0.38799(19) 0.05037(9) 0.07323(16) 0.0353(7) Uani 1 1 d . . .
C63 C 0.3361(2) 0.02556(11) 0.00829(19) 0.0471(9) Uani 1 1 d . . .
H63 H 0.2830 0.0386 -0.0275 0.056 Uiso 1 1 calc R . .
C64 C 0.3624(2) -0.01735(11) -0.0030(2) 0.0553(10) Uani 1 1 d . . .
H64 H 0.3262 -0.0338 -0.0450 0.066 Uiso 1 1 calc R . .
C65 C 0.4447(2) -0.03588(11) 0.04967(19) 0.0532(9) Uani 1 1 d . . .
H65 H 0.4632 -0.0650 0.0420 0.064 Uiso 1 1 calc R . .
C66 C 0.4986(2) -0.01278(10) 0.11179(18) 0.0432(8) Uani 1 1 d . . .
H66 H 0.5541 -0.0260 0.1447 0.052 Uiso 1 1 calc R . .
C67 C 0.47147(18) 0.03137(9) 0.12747(16) 0.0342(7) Uani 1 1 d . . .
C68 C 0.52365(17) 0.05665(9) 0.19307(15) 0.0303(6) Uani 1 1 d . . .
C69 C 0.49104(17) 0.09942(9) 0.20332(15) 0.0301(6) Uani 1 1 d . . .
C70 C 0.5567(2) 0.24902(12) 0.1683(2) 0.0542(9) Uani 1 1 d . . .
H70 H 0.5630 0.2187 0.1802 0.065 Uiso 1 1 calc R . .
C71 C 0.6307(3) 0.31766(15) 0.1498(3) 0.0877(12) Uani 1 1 d U . .
H71A H 0.6125 0.3219 0.0954 0.132 Uiso 1 1 calc R . .
H71B H 0.6937 0.3310 0.1728 0.132 Uiso 1 1 calc R . .
H71C H 0.5827 0.3315 0.1699 0.132 Uiso 1 1 calc R . .
C72 C 0.7312(2) 0.24984(16) 0.1853(3) 0.0819(14) Uani 1 1 d U . .
H72A H 0.7738 0.2640 0.2298 0.123 Uiso 1 1 calc R . .
H72B H 0.7577 0.2534 0.1430 0.123 Uiso 1 1 calc R . .
H72C H 0.7257 0.2185 0.1953 0.123 Uiso 1 1 calc R . .
C73 C 0.3085(6) 0.3103(3) 0.0115(4) 0.074(2) Uani 0.50 1 d PU . .
H73 H 0.2780 0.3359 0.0224 0.089 Uiso 0.50 1 calc PR . .
C74 C 0.4203(6) 0.2861(3) -0.0411(4) 0.076(2) Uani 0.50 1 d PU . .
H74A H 0.4876 0.2903 -0.0121 0.114 Uiso 0.50 1 calc PR . .
H74B H 0.4146 0.2869 -0.0947 0.114 Uiso 0.50 1 calc PR . .
H74C H 0.3977 0.2577 -0.0284 0.114 Uiso 0.50 1 calc PR . .
C75 C 0.3877(6) 0.3595(3) -0.0528(4) 0.0715(17) Uani 0.50 1 d PU . .
H75A H 0.3337 0.3795 -0.0574 0.107 Uiso 0.50 1 calc PR . .
H75B H 0.3976 0.3554 -0.1021 0.107 Uiso 0.50 1 calc PR . .
H75C H 0.4459 0.3719 -0.0181 0.107 Uiso 0.50 1 calc PR . .
C76 C 0.8075(2) 0.39610(16) 0.2907(2) 0.0715(13) Uani 1 1 d . . .
H76 H 0.8447 0.4142 0.2685 0.086 Uiso 1 1 calc R . .
C77 C 0.6712(3) 0.38978(17) 0.3400(3) 0.0995(13) Uani 1 1 d U . .
H77A H 0.6724 0.4021 0.3888 0.149 Uiso 1 1 calc R . .
H77B H 0.6934 0.3593 0.3464 0.149 Uiso 1 1 calc R . .
H77C H 0.6055 0.3908 0.3063 0.149 Uiso 1 1 calc R . .
C78 C 0.7117(3) 0.46231(15) 0.2982(3) 0.0940(16) Uani 1 1 d U . .
H78A H 0.6437 0.4662 0.2706 0.141 Uiso 1 1 calc R . .
H78B H 0.7516 0.4758 0.2701 0.141 Uiso 1 1 calc R . .
H78C H 0.7251 0.4764 0.3474 0.141 Uiso 1 1 calc R . .
C79 C 0.1909(7) 0.3829(3) 0.0006(6) 0.253(5) Uiso 1 1 d D . .
C80 C 0.1828(6) 0.4668(3) 0.0083(4) 0.157(3) Uiso 1 1 d . . .
C81 C 0.0668(5) 0.4391(3) 0.0649(5) 0.213(4) Uiso 1 1 d D . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O2 2.4062(19) . ?
Pr1 O5 2.4628(18) 4_465 ?
Pr1 O8 2.461(2) . ?
Pr1 O13 2.4243(19) . ?
Pr1 O16 2.5236(19) . ?
Pr1 O17 2.5725(18) . ?
Pr1 O19 2.449(2) . ?
Pr1 O20 2.543(2) . ?
Pr1 C59 2.935(3) . ?
Pr2 O1 2.4325(17) . ?
Pr2 O4 2.438(2) 4_465 ?
Pr2 O7 2.3950(19) . ?
Pr2 O10 2.4863(19) . ?
Pr2 O11 2.5714(18) . ?
Pr2 O14 2.438(2) . ?
Pr2 O21 2.536(2) . ?
Pr2 O22 2.5447(19) . ?
Pr2 C36 2.910(3) . ?
O1 C1 1.256(3) . ?
O2 C1 1.273(4) . ?
O3 C11 1.363(3) . ?
O4 Pr2 2.438(2) 4_666 ?
O4 C13 1.255(3) . ?
O5 Pr1 2.4628(17) 4_666 ?
O5 C13 1.255(4) . ?
O6 C23 1.368(3) . ?
O7 C24 1.254(3) . ?
O8 C24 1.260(3) . ?
O9 C34 1.370(3) . ?
O10 C36 1.259(3) . ?
O11 C36 1.278(3) . ?
O12 C46 1.366(3) . ?
O13 C47 1.251(3) . ?
O14 C47 1.265(4) . ?
O15 C57 1.361(4) . ?
O16 C59 1.272(3) . ?
O17 C59 1.270(3) . ?
O18 C69 1.356(3) . ?
O19 C70 1.239(4) . ?
O20 C73 1.189(9) . ?
O23 C76 1.216(5) . ?
O24 C79 1.145(16) . ?
O24A C80 1.189(13) . ?
N1 C70 1.297(4) . ?
N1 C71 1.442(5) . ?
N1 C72 1.447(4) . ?
N2 C73 1.233(10) . ?
N2 C74 1.307(10) . ?
N2 C75 1.400(10) . ?
N3 C76 1.315(5) . ?
N3 C77 1.420(5) . ?
N3 C78 1.440(5) . ?
N4 C79 1.557(8) . ?
N4 C80 1.556(9) . ?
N4 C81 1.467(7) . ?
C1 C2 1.502(3) . ?
C2 C3 1.372(4) . ?
C2 C11 1.435(4) . ?
C3 C4 1.409(3) . ?
C4 C5 1.406(4) . ?
C4 C9 1.432(4) . ?
C5 C6 1.372(4) . ?
C6 C7 1.404(5) . ?
C7 C8 1.358(4) . ?
C8 C9 1.422(3) . ?
C9 C10 1.422(4) . ?
C10 C11 1.384(3) . ?
C10 C12 1.520(4) . ?
C12 C22 1.525(4) . ?
C13 C14 1.495(3) . ?
C14 C15 1.364(4) . ?
C14 C23 1.426(4) . ?
C15 C16 1.412(4) . ?
C16 C17 1.414(5) . ?
C16 C21 1.418(4) . ?
C17 C18 1.365(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.421(3) . ?
C21 C22 1.419(4) . ?
C22 C23 1.388(3) . ?
C24 C25 1.487(4) . ?
C25 C26 1.375(4) . ?
C25 C34 1.435(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.425(4) . ?
C27 C32 1.426(4) . ?
C28 C29 1.356(5) . ?
C29 C30 1.387(5) . ?
C30 C31 1.364(4) . ?
C31 C32 1.415(4) . ?
C32 C33 1.433(4) . ?
C33 C34 1.369(4) . ?
C33 C35 1.529(4) . ?
C35 C45 1.524(4) 2_545 ?
C36 C37 1.493(4) . ?
C37 C38 1.368(4) . ?
C37 C46 1.433(3) . ?
C38 C39 1.414(4) . ?
C39 C40 1.419(4) . ?
C39 C44 1.422(4) . ?
C40 C41 1.358(5) . ?
C41 C42 1.379(5) . ?
C42 C43 1.368(4) . ?
C43 C44 1.424(4) . ?
C44 C45 1.419(4) . ?
C45 C35 1.524(4) 2 ?
C45 C46 1.377(4) . ?
C47 C48 1.501(4) . ?
C48 C49 1.357(7) . ?
C48 C49A 1.408(7) . ?
C48 C57 1.423(4) . ?
C49 C50 1.413(8) . ?
C49A C50A 1.403(9) . ?
C50 C51 1.465(10) . ?
C50 C55 1.368(7) . ?
C50A C51A 1.363(10) . ?
C50A C55 1.504(7) . ?
C51 C52 1.344(10) . ?
C51A C52A 1.361(10) . ?
C52 C53 1.408(10) . ?
C52A C53A 1.399(11) . ?
C53 C54 1.357(10) . ?
C53A C54A 1.361(10) . ?
C54 C55 1.477(7) . ?
C54A C55 1.392(7) . ?
C55 C56 1.418(4) . ?
C56 C57 1.378(4) . ?
C56 C58 1.518(4) . ?
C58 C68 1.525(3) 2_655 ?
C59 C60 1.482(4) . ?
C60 C61 1.371(4) . ?
C60 C69 1.434(3) . ?
C61 C62 1.407(4) . ?
C62 C63 1.411(4) . ?
C62 C67 1.425(4) . ?
C63 C64 1.367(4) . ?
C64 C65 1.397(4) . ?
C65 C66 1.358(4) . ?
C66 C67 1.426(4) . ?
C67 C68 1.428(4) . ?
C68 C58 1.525(3) 2_645 ?
C68 C69 1.390(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
O2 Pr1 O5 134.88(8) . 4_465 ?
O2 Pr1 O8 75.28(7) . . ?
O2 Pr1 O13 74.21(7) . . ?
O2 Pr1 O16 129.75(7) . . ?
O2 Pr1 O17 78.88(7) . . ?
O2 Pr1 O19 80.07(8) . . ?
O2 Pr1 O20 141.95(7) . . ?
O2 Pr1 C59 104.44(7) . . ?
O5 Pr1 O16 77.65(7) 4_465 . ?
O5 Pr1 O17 119.65(7) 4_465 . ?
O5 Pr1 O20 70.78(8) 4_465 . ?
O5 Pr1 C59 99.47(8) 4_465 . ?
O8 Pr1 O5 74.65(7) . 4_465 ?
O8 Pr1 O16 82.11(7) . . ?
O8 Pr1 O17 69.45(6) . . ?
O8 Pr1 O20 142.06(7) . . ?
O8 Pr1 C59 75.24(7) . . ?
O13 Pr1 O5 96.32(7) . 4_465 ?
O13 Pr1 O8 124.20(7) . . ?
O13 Pr1 O16 150.91(7) . . ?
O13 Pr1 O17 144.01(6) . . ?
O13 Pr1 O19 81.12(8) . . ?
O13 Pr1 O20 75.39(7) . . ?
O13 Pr1 C59 157.91(7) . . ?
O16 Pr1 O17 51.10(6) . . ?
O16 Pr1 O20 75.77(7) . . ?
O16 Pr1 C59 25.54(6) . . ?
O17 Pr1 C59 25.59(6) . . ?
O19 Pr1 O5 143.19(8) . 4_465 ?
O19 Pr1 O8 136.46(7) . . ?
O19 Pr1 O16 86.99(8) . . ?
O19 Pr1 O17 70.96(7) . . ?
O19 Pr1 O20 73.09(8) . . ?
O19 Pr1 C59 76.97(8) . . ?
O20 Pr1 O17 115.66(7) . . ?
O20 Pr1 C59 95.34(7) . . ?
O1 Pr2 O4 108.13(8) . 4_465 ?
O1 Pr2 O10 96.80(7) . . ?
O1 Pr2 O11 134.97(7) . . ?
O1 Pr2 O14 73.15(7) . . ?
O1 Pr2 O21 144.70(8) . . ?
O1 Pr2 O22 75.51(7) . . ?
O1 Pr2 C36 117.35(7) . . ?
O4 Pr2 O10 138.58(7) 4_465 . ?
O4 Pr2 O11 88.39(7) 4_465 . ?
O4 Pr2 O14 72.91(7) 4_465 . ?
O4 Pr2 O21 92.89(8) 4_465 . ?
O4 Pr2 O22 141.12(7) 4_465 . ?
O4 Pr2 C36 114.01(7) 4_465 . ?
O7 Pr2 O1 83.12(7) . . ?
O7 Pr2 O4 73.39(7) . 4_465 ?
O7 Pr2 O10 143.82(7) . . ?
O7 Pr2 O11 141.79(6) . . ?
O7 Pr2 O14 129.57(7) . . ?
O7 Pr2 O21 75.99(8) . . ?
O7 Pr2 O22 68.61(7) . . ?
O7 Pr2 C36 151.69(8) . . ?
O10 Pr2 O11 51.50(6) . . ?
O10 Pr2 O21 84.39(7) . . ?
O10 Pr2 O22 76.33(7) . . ?
O10 Pr2 C36 25.46(6) . . ?
O11 Pr2 C36 26.04(6) . . ?
O14 Pr2 O10 83.86(7) . . ?
O14 Pr2 O11 72.44(7) . . ?
O14 Pr2 O21 141.57(7) . . ?
O14 Pr2 O22 140.35(6) . . ?
O14 Pr2 C36 77.43(7) . . ?
O21 Pr2 O11 71.62(7) . . ?
O21 Pr2 O22 70.50(7) . . ?
O21 Pr2 C36 76.35(8) . . ?
O22 Pr2 O11 116.98(7) . . ?
O22 Pr2 C36 96.40(7) . . ?
C1 O1 Pr2 138.19(18) . . ?
C1 O2 Pr1 150.60(17) . . ?
C13 O4 Pr2 164.2(2) . 4_666 ?
C13 O5 Pr1 110.35(17) . 4_666 ?
C24 O7 Pr2 141.27(19) . . ?
C24 O8 Pr1 142.16(17) . . ?
C36 O10 Pr2 96.43(16) . . ?
C36 O11 Pr2 91.93(15) . . ?
C47 O13 Pr1 147.3(2) . . ?
C47 O14 Pr2 140.81(18) . . ?
C59 O16 Pr1 95.62(16) . . ?
C59 O17 Pr1 93.37(15) . . ?
C70 O19 Pr1 144.0(2) . . ?
C73 O20 Pr1 126.2(4) . . ?
C70 N1 C71 120.0(3) . . ?
C70 N1 C72 123.4(3) . . ?
C71 N1 C72 116.5(3) . . ?
C73 N2 C74 121.0(8) . . ?
C73 N2 C75 127.7(8) . . ?
C74 N2 C75 111.4(7) . . ?
C76 N3 C77 120.7(4) . . ?
C76 N3 C78 123.7(4) . . ?
C77 N3 C78 115.6(4) . . ?
C80 N4 C79 107.7(6) . . ?
C81 N4 C79 150.3(7) . . ?
C81 N4 C80 101.6(6) . . ?
O1 C1 O2 123.2(2) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 C2 117.5(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C11 118.8(2) . . ?
C11 C2 C1 121.6(2) . . ?
C2 C3 C4 121.5(2) . . ?
C3 C4 C9 118.9(2) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 C9 119.8(2) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C7 119.0(3) . . ?
C8 C7 C6 121.2(3) . . ?
C7 C8 C9 121.7(3) . . ?
C8 C9 C4 116.8(2) . . ?
C10 C9 C4 120.2(2) . . ?
C10 C9 C8 123.0(2) . . ?
C9 C10 C12 121.6(2) . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C12 119.9(2) . . ?
O3 C11 C2 120.1(2) . . ?
O3 C11 C10 117.9(2) . . ?
C10 C11 C2 122.0(2) . . ?
C10 C12 C22 114.9(2) . . ?
O4 C13 O5 120.9(2) . . ?
O4 C13 C14 120.7(3) . . ?
O5 C13 C14 118.3(2) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 C23 119.2(2) . . ?
C23 C14 C13 120.9(2) . . ?
C14 C15 C16 121.3(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 C21 118.8(3) . . ?
C17 C16 C21 119.9(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C21 120.5(3) . . ?
C16 C21 C20 117.5(3) . . ?
C16 C21 C22 120.3(2) . . ?
C22 C21 C20 122.0(3) . . ?
C21 C22 C12 121.9(2) . . ?
C23 C22 C12 119.8(2) . . ?
C23 C22 C21 118.3(2) . . ?
O6 C23 C14 120.8(2) . . ?
O6 C23 C22 118.0(2) . . ?
C22 C23 C14 121.1(2) . . ?
O7 C24 O8 124.2(3) . . ?
O7 C24 C25 117.6(3) . . ?
O8 C24 C25 118.2(2) . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 C34 118.4(2) . . ?
C34 C25 C24 122.0(2) . . ?
C25 C26 C27 121.8(3) . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 C32 119.4(3) . . ?
C28 C27 C32 119.1(3) . . ?
C29 C28 C27 121.0(3) . . ?
C28 C29 C30 119.9(3) . . ?
C31 C30 C29 121.2(3) . . ?
C30 C31 C32 121.3(3) . . ?
C27 C32 C33 119.4(2) . . ?
C31 C32 C27 117.4(3) . . ?
C31 C32 C33 123.2(3) . . ?
C32 C33 C35 120.8(2) . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 C35 120.3(2) . . ?
O9 C34 C25 119.2(2) . . ?
C33 C34 O9 118.7(2) . . ?
C33 C34 C25 122.1(2) . . ?
C45 C35 C33 114.0(2) 2_545 . ?
O10 C36 Pr2 58.10(14) . . ?
O10 C36 O11 120.1(2) . . ?
O10 C36 C37 120.4(2) . . ?
O11 C36 Pr2 62.03(13) . . ?
O11 C36 C37 119.5(2) . . ?
C37 C36 Pr2 177.2(2) . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 C46 118.6(2) . . ?
C46 C37 C36 121.7(2) . . ?
C37 C38 C39 122.0(3) . . ?
C38 C39 C40 122.0(3) . . ?
C38 C39 C44 118.6(3) . . ?
C40 C39 C44 119.4(3) . . ?
C41 C40 C39 121.0(3) . . ?
C40 C41 C42 119.8(3) . . ?
C43 C42 C41 121.7(3) . . ?
C42 C43 C44 120.6(3) . . ?
C39 C44 C43 117.3(3) . . ?
C45 C44 C39 119.8(2) . . ?
C45 C44 C43 122.9(2) . . ?
C44 C45 C35 121.0(2) . 2 ?
C46 C45 C35 119.7(2) . 2 ?
C46 C45 C44 119.4(2) . . ?
O12 C46 C37 119.1(2) . . ?
O12 C46 C45 119.4(2) . . ?
C45 C46 C37 121.5(2) . . ?
O13 C47 O14 123.5(3) . . ?
O13 C47 C48 118.9(3) . . ?
O14 C47 C48 117.5(2) . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 C57 118.1(3) . . ?
C49A C48 C47 118.8(3) . . ?
C49A C48 C57 118.3(3) . . ?
C57 C48 C47 121.9(3) . . ?
C48 C49 C50 118.9(5) . . ?
C50A C49A C48 124.1(5) . . ?
C49 C50 C51 117.4(6) . . ?
C55 C50 C49 123.3(5) . . ?
C55 C50 C51 119.1(5) . . ?
C49A C50A C55 114.4(5) . . ?
C51A C50A C49A 127.1(6) . . ?
C51A C50A C55 118.5(5) . . ?
C52 C51 C50 118.8(7) . . ?
C52A C51A C50A 124.4(7) . . ?
C51 C52 C53 121.4(7) . . ?
C51A C52A C53A 119.0(7) . . ?
C54 C53 C52 122.5(7) . . ?
C54A C53A C52A 118.0(6) . . ?
C53 C54 C55 116.4(5) . . ?
C53A C54A C55 126.8(6) . . ?
C50 C55 C54 120.2(4) . . ?
C50 C55 C54A 118.8(4) . . ?
C50 C55 C56 117.1(3) . . ?
C54 C55 C50A 118.8(4) . . ?
C54A C55 C50A 112.8(4) . . ?
C54A C55 C56 124.0(4) . . ?
C56 C55 C50A 120.9(3) . . ?
C56 C55 C54 120.3(3) . . ?
C55 C56 C58 120.7(2) . . ?
C57 C56 C55 119.2(2) . . ?
C57 C56 C58 120.1(2) . . ?
O15 C57 C48 120.7(2) . . ?
O15 C57 C56 117.5(2) . . ?
C56 C57 C48 121.7(3) . . ?
C56 C58 C68 115.8(2) . 2_655 ?
O16 C59 Pr1 58.84(14) . . ?
O16 C59 C60 120.4(2) . . ?
O17 C59 Pr1 61.04(13) . . ?
O17 C59 O16 119.8(2) . . ?
O17 C59 C60 119.9(2) . . ?
C60 C59 Pr1 176.0(2) . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 C69 119.1(2) . . ?
C69 C60 C59 120.6(2) . . ?
C60 C61 C62 121.9(2) . . ?
C61 C62 C63 120.9(2) . . ?
C61 C62 C67 119.0(2) . . ?
C63 C62 C67 120.2(3) . . ?
C64 C63 C62 121.3(3) . . ?
C63 C64 C65 118.6(3) . . ?
C66 C65 C64 122.1(3) . . ?
C65 C66 C67 121.1(3) . . ?
C62 C67 C66 116.6(2) . . ?
C62 C67 C68 119.9(2) . . ?
C66 C67 C68 123.5(2) . . ?
C67 C68 C58 122.0(2) . 2_645 ?
C69 C68 C58 118.9(2) . 2_645 ?
C69 C68 C67 119.1(2) . . ?
O18 C69 C60 120.2(2) . . ?
O18 C69 C68 118.7(2) . . ?
C68 C69 C60 121.1(2) . . ?
O19 C70 N1 125.2(3) . . ?
O20 C73 N2 133.6(9) . . ?
O23 C76 N3 126.2(4) . . ?
O24 C79 N4 96.5(10) . . ?
O24A C80 N4 88.0(8) . . ?
####################################################################### 
# 
# 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_Nd-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024566'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 N O, C73.5 H56 N1.5 Nd2 O22, C3 H7 N O'
_chemical_formula_sum            'C79.50 H71.5 N3.50 Nd2 O24'
_chemical_formula_weight         1748.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O6N2Nd2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.21191(16)
_cell_length_b                   29.7396(3)
_cell_length_c                   18.3087(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0015(14)
_cell_angle_gamma                90.00
_cell_volume                     7400.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10050
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.9383
_cell_measurement_theta_min      2.9264
_exptl_absorpt_coefficient_mu    11.280
_exptl_absorpt_correction_T_max  0.31010
_exptl_absorpt_correction_T_min  0.18106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3506
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26071
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.25
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   22.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00  -32.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00   57.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   26.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   30.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega -114.00  -58.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -25.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   24.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega  -42.00   30.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega  -63.00  -12.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   85.00  158.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066   77.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   79.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   93.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -25.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   94.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -50.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 14 omega   66.00   91.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -25.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   96.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066 -111.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega   44.00   77.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   64.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   47.00  168.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -12.0000    0.0000 121

#__ type_ start__ end____ width___ exp.time_
 19 omega   -4.00   42.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0114856000
_diffrn_orient_matrix_UB_12      0.0267319000
_diffrn_orient_matrix_UB_13      -0.0689880000
_diffrn_orient_matrix_UB_21      -0.0736906000
_diffrn_orient_matrix_UB_22      -0.0317775000
_diffrn_orient_matrix_UB_23      -0.0545113000
_diffrn_orient_matrix_UB_31      -0.0853607000
_diffrn_orient_matrix_UB_32      0.0309561000
_diffrn_orient_matrix_UB_33      0.0036183000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10546
_reflns_number_total             13073
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.037
_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)+(0.0527P)²+8.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
C76 C 0.1826(5) 0.4655(3) 0.0079(5) 0.183(4) Uiso 1 1 d D . .
O7 O 0.30150(19) 0.18275(8) 0.10880(15) 0.0405(7) Uani 1 1 d . . .
O8 O 0.41418(18) 0.18632(8) 0.21993(15) 0.0391(7) Uani 1 1 d . . .
O9 O 0.54091(19) 0.12388(8) 0.26453(15) 0.0434(8) Uani 1 1 d . . .
H9 H 0.5148 0.1485 0.2637 0.065 Uiso 1 1 calc R . .
O10 O 0.3161(2) 0.33817(8) 0.17276(16) 0.0453(8) Uani 1 1 d . . .
O11 O 0.25340(18) 0.37767(8) 0.24927(16) 0.0425(7) Uani 1 1 d . . .
O12 O 0.27577(19) 0.46292(9) 0.26023(18) 0.0571(8) Uani 1 1 d . . .
H12 H 0.2602 0.4380 0.2719 0.086 Uiso 1 1 calc R . .
O13 O 0.34852(18) 0.32121(10) 0.37760(18) 0.0517(9) Uani 1 1 d . . .
O14 O 0.40787(18) 0.27961(10) 0.30030(16) 0.0471(8) Uani 1 1 d . . .
O15 O 0.59067(19) 0.26037(11) 0.33481(16) 0.0553(9) Uani 1 1 d . . .
H15 H 0.5349 0.2642 0.3062 0.083 Uiso 1 1 calc R . .
O16 O 1.1246(2) 0.19745(10) 0.69462(16) 0.0571(9) Uani 1 1 d . . .
O17 O 1.13667(19) 0.24727(11) 0.61043(18) 0.0576(10) Uani 1 1 d . . .
O18 O 0.98345(17) 0.27474(9) 0.50633(16) 0.0419(7) Uani 1 1 d D . .
O19 O 0.47295(19) 0.26663(11) 0.15472(18) 0.0550(9) Uani 1 1 d . . .
O20 O 0.2838(2) 0.27672(9) 0.03653(16) 0.0519(8) Uani 1 1 d D . .
O21 O 0.19536(19) 0.30747(9) 0.45916(14) 0.0414(7) Uani 1 1 d . . .
H21A H 0.2000 0.2786 0.4625 0.062 Uiso 1 1 d R . .
H21B H 0.1455 0.3160 0.4737 0.062 Uiso 1 1 d R . .
O22 O 0.00739(19) 0.31520(10) 0.34055(19) 0.0586(9) Uani 1 1 d . . .
H22A H -0.0116 0.2890 0.3236 0.088 Uiso 1 1 d R . .
H22B H -0.0339 0.3346 0.3159 0.088 Uiso 1 1 d R . .
Nd1 Nd 0.312764(12) 0.257308(5) 0.175125(10) 0.02347(4) Uani 1 1 d . . .
Nd2 Nd 0.173423(12) 0.331455(6) 0.322824(11) 0.02491(4) Uani 1 1 d . . .
C79 C 0.8084(3) 0.39586(19) 0.2916(3) 0.0673(16) Uani 1 1 d . . .
H79 H 0.8476 0.4143 0.2716 0.081 Uiso 1 1 calc R . .
C80 C 0.7126(4) 0.46184(19) 0.2983(4) 0.091(2) Uani 1 1 d U . .
H80A H 0.7268 0.4758 0.3476 0.136 Uiso 1 1 calc R . .
H80B H 0.6443 0.4660 0.2712 0.136 Uiso 1 1 calc R . .
H80C H 0.7524 0.4753 0.2699 0.136 Uiso 1 1 calc R . .
O24 O 0.2344(10) 0.4440(5) -0.0221(8) 0.193(4) Uiso 0.559(7) 1 d P A 1
C81 C 0.6696(5) 0.3898(2) 0.3390(4) 0.113(2) Uani 1 1 d U . .
H81A H 0.6624 0.3598 0.3186 0.169 Uiso 1 1 calc R . .
H81B H 0.6065 0.4042 0.3262 0.169 Uiso 1 1 calc R . .
H81C H 0.6967 0.3885 0.3936 0.169 Uiso 1 1 calc R . .
O5 O 0.06090(18) 0.39841(8) 0.27213(15) 0.0416(7) Uani 1 1 d . . .
O6 O -0.05044(19) 0.46480(8) 0.21361(15) 0.0414(7) Uani 1 1 d . . .
H6 H -0.0223 0.4406 0.2158 0.062 Uiso 1 1 calc R . .
C1 C 0.1857(3) 0.21671(11) 0.3008(2) 0.0330(9) Uani 1 1 d . . .
C2 C 0.1297(3) 0.17577(11) 0.3087(2) 0.0321(9) Uani 1 1 d . . .
C3 C 0.0453(3) 0.18053(13) 0.3296(2) 0.0408(10) Uani 1 1 d . . .
H3 H 0.0265 0.2091 0.3408 0.049 Uiso 1 1 calc R . .
C4 C -0.0139(3) 0.14341(13) 0.3344(2) 0.0412(10) Uani 1 1 d . . .
C5 C -0.1016(3) 0.14810(16) 0.3548(3) 0.0631(13) Uani 1 1 d . . .
H5 H -0.1214 0.1765 0.3655 0.076 Uiso 1 1 calc R . .
C6 C -0.1578(3) 0.11173(17) 0.3592(3) 0.0654(14) Uani 1 1 d . . .
H6A H -0.2167 0.1156 0.3710 0.078 Uiso 1 1 calc R . .
C7 C -0.1274(3) 0.06904(16) 0.3461(3) 0.0575(13) Uani 1 1 d . . .
H7 H -0.1649 0.0442 0.3513 0.069 Uiso 1 1 calc R . .
C8 C -0.0432(3) 0.06286(14) 0.3258(2) 0.0444(11) Uani 1 1 d . . .
H8 H -0.0249 0.0339 0.3165 0.053 Uiso 1 1 calc R . .
C9 C 0.0168(3) 0.09948(12) 0.3184(2) 0.0367(9) Uani 1 1 d . . .
C10 C 0.1040(3) 0.09451(12) 0.2953(2) 0.0343(9) Uani 1 1 d . . .
C11 C 0.1583(3) 0.13198(12) 0.2919(2) 0.0354(9) Uani 1 1 d . . .
C12 C 0.1356(3) 0.04886(11) 0.2745(2) 0.0365(10) Uani 1 1 d . . .
H12A H 0.1474 0.0293 0.3187 0.044 Uiso 1 1 calc R . .
H12B H 0.1974 0.0522 0.2626 0.044 Uiso 1 1 calc R . .
C13 C 0.0940(2) 0.41955(11) 0.3352(2) 0.0329(9) Uani 1 1 d . . .
C14 C 0.0517(2) 0.46410(11) 0.3446(2) 0.0333(9) Uani 1 1 d . . .
C15 C 0.0828(3) 0.48634(12) 0.4134(2) 0.0403(10) Uani 1 1 d . . .
H15A H 0.1312 0.4733 0.4533 0.048 Uiso 1 1 calc R . .
C16 C 0.0436(3) 0.52812(12) 0.4252(2) 0.0397(10) Uani 1 1 d . . .
C17 C 0.0768(3) 0.55034(15) 0.4961(3) 0.0552(13) Uani 1 1 d . . .
H17 H 0.1274 0.5379 0.5352 0.066 Uiso 1 1 calc R . .
C18 C 0.0351(4) 0.59027(15) 0.5077(3) 0.0591(14) Uani 1 1 d . . .
H18A H 0.0595 0.6055 0.5538 0.071 Uiso 1 1 calc R . .
C19 C -0.0422(3) 0.60763(14) 0.4520(3) 0.0544(12) Uani 1 1 d . . .
H19 H -0.0723 0.6338 0.4617 0.065 Uiso 1 1 calc R . .
C20 C -0.0764(3) 0.58737(13) 0.3822(2) 0.0454(11) Uani 1 1 d . . .
H20 H -0.1293 0.5999 0.3453 0.054 Uiso 1 1 calc R . .
C21 C -0.0322(3) 0.54746(12) 0.3654(2) 0.0361(9) Uani 1 1 d . . .
C22 C -0.0619(2) 0.52611(11) 0.2927(2) 0.0320(9) Uani 1 1 d . . .
C23 C -0.0205(2) 0.48539(11) 0.2832(2) 0.0321(9) Uani 1 1 d . . .
C24 C 0.3716(2) 0.16477(11) 0.1590(2) 0.0308(8) Uani 1 1 d . . .
C25 C 0.4067(2) 0.11896(11) 0.1483(2) 0.0308(9) Uani 1 1 d . . .
C26 C 0.3574(3) 0.09432(12) 0.0850(2) 0.0385(10) Uani 1 1 d . . .
H26 H 0.3030 0.1069 0.0496 0.046 Uiso 1 1 calc R . .
C27 C 0.3872(3) 0.05080(12) 0.0728(2) 0.0364(9) Uani 1 1 d . . .
C28 C 0.3359(3) 0.02595(14) 0.0078(2) 0.0470(11) Uani 1 1 d . . .
H28 H 0.2831 0.0390 -0.0285 0.056 Uiso 1 1 calc R . .
C29 C 0.3629(3) -0.01695(14) -0.0023(3) 0.0556(13) Uani 1 1 d . . .
H29 H 0.3267 -0.0336 -0.0441 0.067 Uiso 1 1 calc R . .
C30 C 0.4449(3) -0.03598(13) 0.0501(3) 0.0551(12) Uani 1 1 d . . .
H30 H 0.4632 -0.0652 0.0424 0.066 Uiso 1 1 calc R . .
C31 C 0.4985(3) -0.01273(12) 0.1120(2) 0.0413(10) Uani 1 1 d . . .
H31 H 0.5543 -0.0259 0.1449 0.050 Uiso 1 1 calc R . .
C32 C 0.4708(3) 0.03132(12) 0.1275(2) 0.0356(9) Uani 1 1 d . . .
C33 C 0.5230(2) 0.05685(11) 0.1930(2) 0.0309(8) Uani 1 1 d . . .
C34 C 0.4904(2) 0.09968(11) 0.2023(2) 0.0319(9) Uani 1 1 d . . .
C35 C 0.6167(3) 0.03935(11) 0.2497(2) 0.0369(10) Uani 1 1 d . . .
H35A H 0.6658 0.0350 0.2230 0.044 Uiso 1 1 calc R . .
H35B H 0.6415 0.0622 0.2884 0.044 Uiso 1 1 calc R . .
C36 C 0.3051(2) 0.37426(11) 0.2038(2) 0.0328(9) Uani 1 1 d . . .
C37 C 0.3557(2) 0.41577(11) 0.1888(2) 0.0327(9) Uani 1 1 d . . .
C38 C 0.4216(3) 0.41266(13) 0.1477(2) 0.0481(11) Uani 1 1 d . . .
H38 H 0.4316 0.3850 0.1275 0.058 Uiso 1 1 calc R . .
C39 C 0.4746(3) 0.45026(14) 0.1352(3) 0.0508(11) Uani 1 1 d . . .
C40 C 0.5429(4) 0.4470(2) 0.0928(3) 0.0851(16) Uani 1 1 d U . .
H40 H 0.5511 0.4197 0.0708 0.102 Uiso 1 1 calc R . .
C41 C 0.5971(5) 0.4833(2) 0.0837(4) 0.1007(17) Uani 1 1 d U . .
H41 H 0.6444 0.4802 0.0581 0.121 Uiso 1 1 calc R . .
C42 C 0.5814(4) 0.52527(18) 0.1129(3) 0.0745(14) Uani 1 1 d U . .
H42 H 0.6170 0.5502 0.1053 0.089 Uiso 1 1 calc R . .
C43 C 0.5150(3) 0.52971(13) 0.1518(2) 0.0479(11) Uani 1 1 d . . .
H43 H 0.5046 0.5579 0.1699 0.058 Uiso 1 1 calc R . .
C44 C 0.4605(3) 0.49252(12) 0.1659(2) 0.0373(10) Uani 1 1 d . . .
C45 C 0.3940(3) 0.49560(11) 0.2106(2) 0.0337(9) Uani 1 1 d . . .
C46 C 0.3403(3) 0.45839(12) 0.2194(2) 0.0357(9) Uani 1 1 d . . .
C47 C 0.4191(3) 0.30279(13) 0.3607(2) 0.0385(10) Uani 1 1 d . . .
C48 C 0.5211(2) 0.30710(12) 0.4143(2) 0.0341(9) Uani 1 1 d . . .
C49 C 0.5368(2) 0.33289(12) 0.4786(2) 0.0347(9) Uani 1 1 d . . .
H49 H 0.4832 0.3460 0.4898 0.042 Uiso 1 1 calc R . .
C50 C 0.6320(2) 0.34019(12) 0.5284(2) 0.0329(9) Uani 1 1 d . . .
C51 C 0.6473(3) 0.36803(14) 0.5927(2) 0.0440(11) Uani 1 1 d . . .
H51 H 0.5933 0.3805 0.6041 0.053 Uiso 1 1 calc R . .
C52 C 0.7399(3) 0.37714(15) 0.6389(2) 0.0520(12) Uani 1 1 d . . .
H52 H 0.7489 0.3954 0.6817 0.062 Uiso 1 1 calc R . .
C53 C 0.8213(3) 0.35859(14) 0.6211(2) 0.0488(12) Uani 1 1 d . . .
H53 H 0.8847 0.3654 0.6510 0.059 Uiso 1 1 calc R . .
C54 C 0.8075(3) 0.33066(12) 0.5600(2) 0.0362(10) Uani 1 1 d . . .
H54 H 0.8624 0.3183 0.5498 0.043 Uiso 1 1 calc R . .
C55 C 0.7135(2) 0.31960(12) 0.5115(2) 0.0302(9) Uani 1 1 d . . .
C56 C 0.6980(2) 0.29079(12) 0.4476(2) 0.0302(9) Uani 1 1 d . . .
C57 C 0.6037(2) 0.28602(12) 0.3989(2) 0.0348(9) Uani 1 1 d . . .
C58 C 0.7829(2) 0.26748(13) 0.4278(2) 0.0339(9) Uani 1 1 d . . .
H58A H 0.8295 0.2902 0.4225 0.041 Uiso 1 1 calc R . .
H58B H 0.7574 0.2528 0.3787 0.041 Uiso 1 1 calc R . .
C59 C 1.0876(3) 0.21897(13) 0.6347(2) 0.0397(10) Uani 1 1 d . . .
C60 C 0.9845(2) 0.20984(12) 0.5873(2) 0.0324(9) Uani 1 1 d . . .
C61 C 0.9368(3) 0.17248(13) 0.6003(2) 0.0415(10) Uani 1 1 d . . .
H61 H 0.9679 0.1538 0.6409 0.050 Uiso 1 1 calc R . .
C62 C 0.8413(3) 0.16113(13) 0.5541(2) 0.0434(10) Uani 1 1 d . . .
C63 C 0.7980(3) 0.11910(16) 0.5601(3) 0.0577(12) Uani 1 1 d U . .
H63 H 0.8305 0.0988 0.5977 0.069 Uiso 1 1 calc R . .
C64 C 0.7089(3) 0.10811(17) 0.5111(3) 0.0649(13) Uani 1 1 d U . .
H64 H 0.6819 0.0799 0.5142 0.078 Uiso 1 1 calc R . .
C65 C 0.6584(3) 0.13841(17) 0.4570(3) 0.0602(13) Uani 1 1 d U . .
H65 H 0.5972 0.1305 0.4244 0.072 Uiso 1 1 calc R . .
C66 C 0.6963(3) 0.17992(15) 0.4501(3) 0.0484(12) Uani 1 1 d . . .
H66 H 0.6598 0.2002 0.4141 0.058 Uiso 1 1 calc R . .
C67 C 0.7909(2) 0.19233(13) 0.4974(2) 0.0347(9) Uani 1 1 d . . .
C68 C 0.8375(2) 0.23273(12) 0.48609(19) 0.0287(8) Uani 1 1 d . . .
C69 C 0.9351(2) 0.23928(12) 0.5259(2) 0.0303(9) Uani 1 1 d . . .
C70 C 0.5571(3) 0.24991(16) 0.1677(3) 0.0515(12) Uani 1 1 d . . .
H70 H 0.5642 0.2196 0.1805 0.062 Uiso 1 1 calc R . .
C71 C 0.7318(3) 0.2502(2) 0.1839(4) 0.082(2) Uani 1 1 d . . .
H71A H 0.7758 0.2656 0.2265 0.124 Uiso 1 1 calc R . .
H71B H 0.7569 0.2519 0.1407 0.124 Uiso 1 1 calc R . .
H71C H 0.7264 0.2193 0.1971 0.124 Uiso 1 1 calc R . .
C72 C 0.6300(4) 0.3185(2) 0.1465(4) 0.106(3) Uani 1 1 d . . .
H72A H 0.6142 0.3221 0.0921 0.160 Uiso 1 1 calc R . .
H72B H 0.6926 0.3321 0.1706 0.160 Uiso 1 1 calc R . .
H72C H 0.5802 0.3326 0.1644 0.160 Uiso 1 1 calc R . .
C73 C 0.3038(5) 0.3122(2) 0.0153(4) 0.050(2) Uani 0.50 1 d PD . .
C74 C 0.4224(5) 0.2834(2) -0.0403(5) 0.053(2) Uani 0.50 1 d PD . .
H74A H 0.4908 0.2905 -0.0185 0.080 Uiso 0.50 1 calc PR . .
H74B H 0.4084 0.2798 -0.0946 0.080 Uiso 0.50 1 calc PR . .
H74C H 0.4074 0.2560 -0.0184 0.080 Uiso 0.50 1 calc PR . .
C75 C 0.3831(7) 0.3610(2) -0.0535(5) 0.065(3) Uani 0.50 1 d PDU . .
H75A H 0.3278 0.3804 -0.0579 0.098 Uiso 0.50 1 calc PR . .
H75B H 0.3931 0.3572 -0.1028 0.098 Uiso 0.50 1 calc PR . .
H75C H 0.4409 0.3741 -0.0190 0.098 Uiso 0.50 1 calc PR . .
N1 N 0.6345(2) 0.27142(13) 0.1648(2) 0.0503(10) Uani 1 1 d . . .
N2 N 0.3647(4) 0.31839(18) -0.0251(3) 0.0419(18) Uani 0.50 1 d PD . .
O1 O 0.1723(2) 0.25220(8) 0.33413(16) 0.0452(8) Uani 1 1 d . . .
O2 O 0.24391(18) 0.21445(8) 0.26048(15) 0.0412(7) Uani 1 1 d . . .
O3 O 0.24305(18) 0.12691(8) 0.27147(17) 0.0466(7) Uani 1 1 d D . .
O4 O 0.16028(18) 0.40232(8) 0.38870(15) 0.0416(7) Uani 1 1 d . . .
C77 C 0.1254(6) 0.3806(3) 0.0139(8) 0.319(9) Uiso 1 1 d D . .
C78 C 0.0614(5) 0.4444(4) 0.0678(5) 0.232(6) Uiso 1 1 d D . .
N4 N 0.1312(5) 0.4293(2) 0.0281(4) 0.169(3) Uiso 1 1 d D A .
N3 N 0.7341(3) 0.41470(14) 0.3075(2) 0.0611(12) Uani 1 1 d . . .
O23 O 0.8316(3) 0.35636(14) 0.3004(2) 0.0847(13) Uani 1 1 d . . .
O24A O 0.1998(8) 0.3657(6) -0.0010(9) 0.193(4) Uiso 0.441(7) 1 d PD A 2
H18 H 1.0366(8) 0.2748(13) 0.5389(10) 0.041(11) Uiso 1 1 d D . .
H3A H 0.2627(14) 0.1513(4) 0.2612(16) 0.044(12) Uiso 1 1 d D . .


_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
C76 O24 1.221(16) . ?
C76 N4 1.412(7) . ?
O7 Nd1 2.511(2) . ?
O7 C24 1.260(4) . ?
O8 Nd1 2.553(2) . ?
O8 C24 1.276(4) . ?
O9 C34 1.361(4) . ?
O10 Nd1 2.406(2) . ?
O10 C36 1.245(4) . ?
O11 Nd2 2.427(3) . ?
O11 C36 1.266(5) . ?
O12 C46 1.349(5) . ?
O13 Nd2 2.415(2) . ?
O13 C47 1.258(5) . ?
O14 Nd1 2.389(3) . ?
O14 C47 1.273(5) . ?
O15 C57 1.365(4) . ?
O16 Nd2 2.404(3) 4_666 ?
O16 C59 1.246(5) . ?
O17 Nd1 2.440(3) 4_666 ?
O17 C59 1.254(5) . ?
O18 C69 1.362(4) . ?
O19 Nd1 2.428(3) . ?
O19 C70 1.252(5) . ?
O20 Nd1 2.516(3) . ?
O20 C73 1.188(6) . ?
O21 Nd2 2.526(3) . ?
O22 Nd2 2.521(3) . ?
Nd1 O17 2.440(3) 4_465 ?
Nd1 C24 2.916(3) . ?
Nd1 O2 2.433(3) . ?
Nd2 O16 2.404(3) 4_465 ?
Nd2 O5 2.553(2) . ?
Nd2 C13 2.888(3) . ?
Nd2 O1 2.367(2) . ?
Nd2 O4 2.462(3) . ?
C79 N3 1.302(6) . ?
C79 O23 1.218(6) . ?
C80 N3 1.434(7) . ?
C81 N3 1.425(7) . ?
O5 C13 1.278(4) . ?
O6 C23 1.365(4) . ?
C1 C2 1.485(5) . ?
C1 O1 1.261(4) . ?
C1 O2 1.261(5) . ?
C2 C3 1.368(5) . ?
C2 C11 1.425(5) . ?
C3 C4 1.406(5) . ?
C4 C5 1.410(6) . ?
C4 C9 1.434(5) . ?
C5 C6 1.361(7) . ?
C6 C7 1.384(7) . ?
C7 C8 1.367(6) . ?
C8 C9 1.413(5) . ?
C9 C10 1.430(5) . ?
C10 C11 1.367(5) . ?
C10 C12 1.513(5) . ?
C11 O3 1.370(5) . ?
C12 C22 1.522(5) 2_545 ?
C13 C14 1.485(5) . ?
C13 O4 1.253(4) . ?
C14 C15 1.377(5) . ?
C14 C23 1.429(5) . ?
C15 C16 1.404(5) . ?
C16 C17 1.409(6) . ?
C16 C21 1.414(5) . ?
C17 C18 1.372(6) . ?
C18 C19 1.363(6) . ?
C19 C20 1.367(6) . ?
C20 C21 1.418(5) . ?
C21 C22 1.423(5) . ?
C22 C12 1.522(5) 2 ?
C22 C23 1.379(5) . ?
C24 C25 1.483(5) . ?
C25 C26 1.377(5) . ?
C25 C34 1.426(5) . ?
C26 C27 1.400(5) . ?
C27 C28 1.409(5) . ?
C27 C32 1.433(5) . ?
C28 C29 1.360(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.356(6) . ?
C31 C32 1.420(5) . ?
C32 C33 1.430(5) . ?
C33 C34 1.383(5) . ?
C33 C35 1.521(5) . ?
C35 C45 1.520(5) 2_645 ?
C36 C37 1.494(5) . ?
C37 C38 1.365(6) . ?
C37 C46 1.428(5) . ?
C38 C39 1.404(6) . ?
C39 C40 1.412(7) . ?
C39 C44 1.415(5) . ?
C40 C41 1.365(8) . ?
C41 C42 1.401(8) . ?
C42 C43 1.345(7) . ?
C43 C44 1.417(5) . ?
C44 C45 1.422(6) . ?
C45 C35 1.520(5) 2_655 ?
C45 C46 1.380(5) . ?
C47 C48 1.500(4) . ?
C48 C49 1.367(5) . ?
C48 C57 1.431(5) . ?
C49 C50 1.410(5) . ?
C50 C51 1.403(5) . ?
C50 C55 1.421(5) . ?
C51 C52 1.369(5) . ?
C52 C53 1.403(6) . ?
C53 C54 1.360(6) . ?
C54 C55 1.409(4) . ?
C55 C56 1.415(5) . ?
C56 C57 1.383(4) . ?
C56 C58 1.523(5) . ?
C58 C68 1.525(5) . ?
C59 C60 1.493(5) . ?
C60 C61 1.358(5) . ?
C60 C69 1.437(5) . ?
C61 C62 1.415(5) . ?
C62 C63 1.412(6) . ?
C62 C67 1.420(5) . ?
C63 C64 1.360(6) . ?
C64 C65 1.376(7) . ?
C65 C66 1.367(6) . ?
C66 C67 1.419(5) . ?
C67 C68 1.416(5) . ?
C68 C69 1.379(4) . ?
C70 N1 1.287(5) . ?
C71 N1 1.466(6) . ?
C72 N1 1.436(7) . ?
C73 N2 1.306(7) . ?
C74 N2 1.402(7) . ?
C75 N2 1.423(7) . ?
C77 N4 1.468(8) . ?
C77 O24A 1.247(9) . ?
C78 N4 1.462(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O24 C76 N4 98.3(10) . . ?
C24 O7 Nd1 95.6(2) . . ?
C24 O8 Nd1 93.19(19) . . ?
C36 O10 Nd1 147.9(3) . . ?
C36 O11 Nd2 140.9(2) . . ?
C47 O13 Nd2 138.7(3) . . ?
C47 O14 Nd1 151.1(2) . . ?
C59 O16 Nd2 166.0(3) . 4_666 ?
C59 O17 Nd1 112.9(2) . 4_666 ?
C70 O19 Nd1 144.3(3) . . ?
C73 O20 Nd1 123.4(4) . . ?
O7 Nd1 O8 51.33(8) . . ?
O7 Nd1 O20 75.31(9) . . ?
O7 Nd1 C24 25.46(8) . . ?
O8 Nd1 C24 25.90(8) . . ?
O10 Nd1 O7 150.80(9) . . ?
O10 Nd1 O8 145.10(8) . . ?
O10 Nd1 O17 94.01(10) . 4_465 ?
O10 Nd1 O19 81.88(10) . . ?
O10 Nd1 O20 75.57(9) . . ?
O10 Nd1 C24 159.01(10) . . ?
O10 Nd1 O2 123.30(9) . . ?
O14 Nd1 O7 130.34(9) . . ?
O14 Nd1 O8 79.24(9) . . ?
O14 Nd1 O10 74.40(9) . . ?
O14 Nd1 O17 133.92(11) . 4_465 ?
O14 Nd1 O19 79.80(10) . . ?
O14 Nd1 O20 141.59(10) . . ?
O14 Nd1 C24 105.11(9) . . ?
O14 Nd1 O2 75.53(9) . . ?
O17 Nd1 O7 78.73(10) 4_465 . ?
O17 Nd1 O8 120.84(10) 4_465 . ?
O17 Nd1 O20 71.39(11) 4_465 . ?
O17 Nd1 C24 100.48(10) 4_465 . ?
O19 Nd1 O7 87.51(10) . . ?
O19 Nd1 O8 71.16(10) . . ?
O19 Nd1 O17 143.76(11) . 4_465 ?
O19 Nd1 O20 72.73(10) . . ?
O19 Nd1 C24 77.44(10) . . ?
O19 Nd1 O2 136.88(9) . . ?
O20 Nd1 O8 115.12(9) . . ?
O20 Nd1 C24 94.68(10) . . ?
O2 Nd1 O7 82.37(9) . . ?
O2 Nd1 O8 69.86(9) . . ?
O2 Nd1 O17 74.60(10) . 4_465 ?
O2 Nd1 O20 142.19(9) . . ?
O2 Nd1 C24 75.63(10) . . ?
O11 Nd2 O21 139.97(8) . . ?
O11 Nd2 O22 141.99(9) . . ?
O11 Nd2 O5 72.64(9) . . ?
O11 Nd2 C13 77.70(10) . . ?
O11 Nd2 O4 84.37(9) . . ?
O13 Nd2 O11 73.08(10) . . ?
O13 Nd2 O21 74.91(10) . . ?
O13 Nd2 O22 144.29(11) . . ?
O13 Nd2 O5 135.18(9) . . ?
O13 Nd2 C13 117.44(9) . . ?
O13 Nd2 O4 96.96(9) . . ?
O16 Nd2 O11 73.07(9) 4_465 . ?
O16 Nd2 O13 109.17(11) 4_465 . ?
O16 Nd2 O21 141.35(9) 4_465 . ?
O16 Nd2 O22 92.50(11) 4_465 . ?
O16 Nd2 O5 87.29(9) 4_465 . ?
O16 Nd2 C13 113.17(10) 4_465 . ?
O16 Nd2 O4 137.98(9) 4_465 . ?
O21 Nd2 O5 117.56(9) . . ?
O21 Nd2 C13 96.70(10) . . ?
O22 Nd2 O21 70.63(9) . . ?
O22 Nd2 O5 71.70(9) . . ?
O22 Nd2 C13 76.22(10) . . ?
O5 Nd2 C13 26.25(9) . . ?
O1 Nd2 O11 128.96(10) . . ?
O1 Nd2 O13 82.55(10) . . ?
O1 Nd2 O16 73.85(10) . 4_465 ?
O1 Nd2 O21 68.56(9) . . ?
O1 Nd2 O22 76.55(10) . . ?
O1 Nd2 O5 142.12(9) . . ?
O1 Nd2 C13 152.13(10) . . ?
O1 Nd2 O4 143.73(10) . . ?
O4 Nd2 O21 76.27(9) . . ?
O4 Nd2 O22 83.87(10) . . ?
O4 Nd2 O5 51.78(8) . . ?
O4 Nd2 C13 25.53(9) . . ?
O23 C79 N3 126.3(5) . . ?
C13 O5 Nd2 91.67(19) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 118.4(3) . . ?
O2 C1 O1 123.1(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C11 119.0(3) . . ?
C11 C2 C1 122.2(3) . . ?
C2 C3 C4 121.7(4) . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 C9 118.7(4) . . ?
C5 C4 C9 119.3(4) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C7 120.1(4) . . ?
C8 C7 C6 120.8(4) . . ?
C7 C8 C9 121.6(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C10 123.2(3) . . ?
C10 C9 C4 119.7(3) . . ?
C9 C10 C12 120.9(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C12 120.5(3) . . ?
C10 C11 C2 122.3(3) . . ?
C10 C11 O3 118.4(3) . . ?
O3 C11 C2 119.3(3) . . ?
C10 C12 C22 114.7(3) . 2_545 ?
O5 C13 Nd2 62.08(17) . . ?
O5 C13 C14 119.2(3) . . ?
C14 C13 Nd2 177.4(3) . . ?
O4 C13 Nd2 57.89(18) . . ?
O4 C13 O5 120.0(3) . . ?
O4 C13 C14 120.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 C23 118.1(3) . . ?
C23 C14 C13 121.8(3) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 C21 119.2(3) . . ?
C17 C16 C21 119.8(4) . . ?
C18 C17 C16 120.4(4) . . ?
C19 C18 C17 120.1(4) . . ?
C18 C19 C20 121.4(4) . . ?
C19 C20 C21 120.8(4) . . ?
C16 C21 C20 117.3(4) . . ?
C16 C21 C22 119.5(3) . . ?
C20 C21 C22 123.2(3) . . ?
C21 C22 C12 120.3(3) . 2 ?
C23 C22 C12 120.4(3) . 2 ?
C23 C22 C21 119.3(3) . . ?
O6 C23 C14 119.5(3) . . ?
O6 C23 C22 118.9(3) . . ?
C22 C23 C14 121.6(3) . . ?
O7 C24 O8 119.8(3) . . ?
O7 C24 Nd1 58.96(17) . . ?
O7 C24 C25 121.3(3) . . ?
O8 C24 Nd1 60.91(17) . . ?
O8 C24 C25 119.0(3) . . ?
C25 C24 Nd1 176.0(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 C34 119.0(3) . . ?
C34 C25 C24 121.5(3) . . ?
C25 C26 C27 121.6(3) . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 C32 119.3(3) . . ?
C28 C27 C32 119.8(3) . . ?
C29 C28 C27 120.6(4) . . ?
C28 C29 C30 120.0(4) . . ?
C31 C30 C29 121.3(4) . . ?
C30 C31 C32 121.1(4) . . ?
C31 C32 C27 117.0(3) . . ?
C31 C32 C33 123.5(3) . . ?
C33 C32 C27 119.5(3) . . ?
C32 C33 C35 121.8(3) . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 C35 119.3(3) . . ?
O9 C34 C25 119.7(3) . . ?
O9 C34 C33 118.5(3) . . ?
C33 C34 C25 121.8(3) . . ?
C45 C35 C33 115.4(3) 2_645 . ?
O10 C36 O11 123.0(3) . . ?
O10 C36 C37 119.8(4) . . ?
O11 C36 C37 117.3(3) . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 C46 119.0(3) . . ?
C46 C37 C36 121.6(3) . . ?
C37 C38 C39 121.6(4) . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 C44 119.8(4) . . ?
C40 C39 C44 118.7(4) . . ?
C41 C40 C39 121.1(5) . . ?
C40 C41 C42 120.0(6) . . ?
C43 C42 C41 120.3(5) . . ?
C42 C43 C44 121.7(4) . . ?
C39 C44 C43 118.2(4) . . ?
C39 C44 C45 118.8(3) . . ?
C43 C44 C45 123.1(3) . . ?
C44 C45 C35 120.4(3) . 2_655 ?
C46 C45 C35 119.6(3) . 2_655 ?
C46 C45 C44 119.9(3) . . ?
O12 C46 C37 120.9(3) . . ?
O12 C46 C45 118.3(3) . . ?
C45 C46 C37 120.8(4) . . ?
O13 C47 O14 122.9(3) . . ?
O13 C47 C48 119.3(4) . . ?
O14 C47 C48 117.8(3) . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 C57 118.6(3) . . ?
C57 C48 C47 121.7(3) . . ?
C48 C49 C50 121.8(3) . . ?
C49 C50 C55 118.8(3) . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 C55 120.1(3) . . ?
C52 C51 C50 121.3(4) . . ?
C51 C52 C53 119.2(4) . . ?
C54 C53 C52 120.1(4) . . ?
C53 C54 C55 122.8(4) . . ?
C54 C55 C50 116.4(3) . . ?
C54 C55 C56 123.5(3) . . ?
C56 C55 C50 120.1(3) . . ?
C55 C56 C58 122.0(3) . . ?
C57 C56 C55 118.8(3) . . ?
C57 C56 C58 119.0(3) . . ?
O15 C57 C48 120.1(3) . . ?
O15 C57 C56 118.3(3) . . ?
C56 C57 C48 121.6(3) . . ?
C56 C58 C68 114.8(3) . . ?
O16 C59 O17 121.4(3) . . ?
O16 C59 C60 120.5(4) . . ?
O17 C59 C60 118.0(3) . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 C69 118.8(3) . . ?
C69 C60 C59 121.1(3) . . ?
C60 C61 C62 122.1(3) . . ?
C61 C62 C67 118.2(4) . . ?
C63 C62 C61 121.9(4) . . ?
C63 C62 C67 119.8(4) . . ?
C64 C63 C62 120.3(4) . . ?
C63 C64 C65 120.4(5) . . ?
C66 C65 C64 121.4(4) . . ?
C65 C66 C67 120.5(4) . . ?
C66 C67 C62 117.5(4) . . ?
C68 C67 C62 120.2(3) . . ?
C68 C67 C66 122.1(3) . . ?
C67 C68 C58 120.9(3) . . ?
C69 C68 C58 120.1(3) . . ?
C69 C68 C67 119.0(3) . . ?
O18 C69 C60 120.6(3) . . ?
O18 C69 C68 118.5(3) . . ?
C68 C69 C60 120.9(3) . . ?
O19 C70 N1 125.1(4) . . ?
O20 C73 N2 124.9(6) . . ?
C70 N1 C71 122.3(4) . . ?
C70 N1 C72 120.9(4) . . ?
C72 N1 C71 116.7(4) . . ?
C73 N2 C74 122.1(6) . . ?
C73 N2 C75 123.8(6) . . ?
C74 N2 C75 114.1(6) . . ?
C1 O1 Nd2 141.7(3) . . ?
C1 O2 Nd1 143.5(2) . . ?
C13 O4 Nd2 96.6(2) . . ?
O24A C77 N4 112.5(11) . . ?
C76 N4 C77 135.5(8) . . ?
C76 N4 C78 112.0(6) . . ?
C78 N4 C77 112.4(8) . . ?
C79 N3 C80 123.6(5) . . ?
C79 N3 C81 121.8(5) . . ?
C81 N3 C80 114.6(5) . . ?
####################################################################### 
# 
# 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_Sm-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024567'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-14
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C73.5 H51 N1.5 O22 Sm2, C3 H6 N O, C3 H7 N O'
_chemical_formula_sum            'C79.50 H71.5 N3.50 O24 Sm2'
_chemical_formula_weight         1760.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O6N2Sm2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1785(2)
_cell_length_b                   29.6106(4)
_cell_length_c                   18.3573(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0285(17)
_cell_angle_gamma                90.00
_cell_volume                     7369.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11485
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1937
_cell_measurement_theta_min      2.8812
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.85500
_exptl_absorpt_correction_T_min  0.73019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3526
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32358
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_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  -19.00    7.00   1.0000   38.1600
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   25.00   1.0000   38.1600
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   62.00   1.0000   38.1600
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -99.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   89.00   1.0000   38.1600
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000 -120.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0308063000
_diffrn_orient_matrix_UB_12      0.0187061000
_diffrn_orient_matrix_UB_13      0.0150610000
_diffrn_orient_matrix_UB_21      0.0373111000
_diffrn_orient_matrix_UB_22      -0.0149318000
_diffrn_orient_matrix_UB_23      0.0208703000
_diffrn_orient_matrix_UB_31      0.0199553000
_diffrn_orient_matrix_UB_32      -0.0009468000
_diffrn_orient_matrix_UB_33      -0.0311506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11456
_reflns_number_total             15041
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         15041
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+6.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Sm1 Sm 0.187105(9) 0.743616(5) 0.822525(8) 0.02157(4) Uani 1 1 d U . .
Sm2 Sm 0.326622(9) 0.669883(5) 0.674724(9) 0.02325(4) Uani 1 1 d D . .
O1 O 0.32777(16) 0.74894(7) 0.66461(12) 0.0391(6) Uani 1 1 d . . .
O2 O 0.25834(14) 0.78635(7) 0.74023(12) 0.0371(6) Uani 1 1 d . . .
O3 O 0.25519(14) 0.87397(7) 0.72630(14) 0.0445(6) Uani 1 1 d . . .
H3 H 0.2427 0.8504 0.7449 0.067 Uiso 1 1 calc R . .
O4 O 0.33866(15) 0.59911(7) 0.60956(12) 0.0402(6) Uani 1 1 d . . .
O5 O 0.43823(15) 0.60337(7) 0.72604(12) 0.0380(6) Uani 1 1 d . . .
O6 O 0.54996(15) 0.53709(7) 0.78561(12) 0.0397(6) Uani 1 1 d . . .
H6 H 0.5217 0.5615 0.7829 0.059 Uiso 1 1 calc R . .
O7 O 0.19971(15) 0.81723(7) 0.88913(12) 0.0388(6) Uani 1 1 d D . .
O8 O 0.08691(14) 0.81423(7) 0.77846(11) 0.0350(6) Uani 1 1 d . . .
O9 O -0.04168(15) 0.87669(7) 0.73548(12) 0.0392(6) Uani 1 1 d . . .
H9 H -0.0139 0.8525 0.7348 0.059 Uiso 1 1 calc R . .
O10 O 0.37910(18) 0.69692(8) 0.80090(13) 0.0544(8) Uani 1 1 d U . .
O11 O 0.36116(15) 0.74483(9) 0.88733(13) 0.0513(8) Uani 1 1 d . . .
O12 O 0.51495(13) 0.77364(7) 0.99149(13) 0.0382(6) Uani 1 1 d . . .
H12 H 0.4557 0.7713 0.9699 0.057 Uiso 1 1 calc R . .
O13 O 0.15315(14) 0.68102(8) 0.62150(13) 0.0447(7) Uani 1 1 d . . .
O14 O 0.09309(14) 0.72250(8) 0.69837(12) 0.0422(7) Uani 1 1 d . . .
O15 O -0.09042(15) 0.74104(9) 0.66384(12) 0.0527(7) Uani 1 1 d . . .
H15 H -0.0318 0.7412 0.6882 0.079 Uiso 1 1 calc R . .
O16 O 0.18587(16) 0.66345(7) 0.82372(12) 0.0415(6) Uani 1 1 d . . .
O17 O 0.24723(15) 0.62347(7) 0.74625(13) 0.0412(6) Uani 1 1 d . . .
O18 O 0.22545(15) 0.53797(8) 0.73689(15) 0.0559(7) Uani 1 1 d . . .
H18 H 0.2446 0.5629 0.7278 0.084 Uiso 1 1 calc R . .
O19 O 0.21588(17) 0.72380(8) 0.96024(12) 0.0466(6) Uani 1 1 d DU . .
O20 O 0.30533(15) 0.69343(8) 0.53976(11) 0.0391(6) Uani 1 1 d D . .
O21 O 0.49139(15) 0.68651(9) 0.65889(15) 0.0560(8) Uani 1 1 d . . .
H21A H 0.4869 0.6900 0.6113 0.084 Uiso 1 1 d R . .
H21B H 0.5307 0.6642 0.6765 0.084 Uiso 1 1 d R . .
O22 O 0.02861(15) 0.73345(9) 0.84283(14) 0.0517(7) Uani 1 1 d . . .
O23 O 0.2884(5) 0.63412(13) 1.0045(5) 0.177(3) Uiso 0.626(7) 1 d PD A 1
O23A O 0.3608(6) 0.64941(15) 0.9748(6) 0.177(3) Uiso 0.374(7) 1 d PD A 2
O24 O 0.6679(2) 0.64492(11) 0.69721(19) 0.0833(11) Uani 1 1 d . . .
N1 N -0.13340(18) 0.72890(11) 0.83360(16) 0.0493(9) Uani 1 1 d . . .
N2 N 0.1279(5) 0.6814(3) 1.0237(4) 0.087(2) Uani 0.50 1 d PDU . .
N3 N 0.7672(2) 0.58636(12) 0.69193(19) 0.0607(9) Uani 1 1 d U . .
N4 N 0.3608(3) 0.57397(13) 0.9755(3) 0.1197(17) Uiso 1 1 d D . .
C1 C 0.3148(2) 0.78432(10) 0.69821(16) 0.0274(8) Uani 1 1 d . . .
C2 C 0.3697(2) 0.82524(10) 0.68912(17) 0.0292(8) Uani 1 1 d . . .
C3 C 0.4551(2) 0.82094(11) 0.66838(18) 0.0379(9) Uani 1 1 d . . .
H3A H 0.4747 0.7924 0.6572 0.045 Uiso 1 1 calc R . .
C4 C 0.5129(2) 0.85834(11) 0.66367(18) 0.0367(8) Uani 1 1 d . . .
C5 C 0.6015(2) 0.85366(13) 0.6428(2) 0.0563(11) Uani 1 1 d . . .
H5 H 0.6217 0.8251 0.6326 0.068 Uiso 1 1 calc R . .
C6 C 0.6574(3) 0.89039(15) 0.6376(2) 0.0631(12) Uani 1 1 d . . .
H6A H 0.7157 0.8869 0.6246 0.076 Uiso 1 1 calc R . .
C7 C 0.6260(2) 0.93329(14) 0.6518(2) 0.0544(11) Uani 1 1 d . . .
H7 H 0.6635 0.9584 0.6475 0.065 Uiso 1 1 calc R . .
C8 C 0.5415(2) 0.93929(12) 0.67191(19) 0.0411(9) Uani 1 1 d . . .
H8 H 0.5224 0.9683 0.6806 0.049 Uiso 1 1 calc R . .
C9 C 0.4827(2) 0.90213(11) 0.67970(17) 0.0326(8) Uani 1 1 d . . .
C10 C 0.3951(2) 0.90716(10) 0.70284(18) 0.0318(8) Uani 1 1 d . . .
C11 C 0.3403(2) 0.86894(10) 0.70632(18) 0.0314(8) Uani 1 1 d . . .
C12 C 0.3636(2) 0.95275(10) 0.72463(18) 0.0334(8) Uani 1 1 d . . .
H12A H 0.3017 0.9492 0.7366 0.040 Uiso 1 1 calc R . .
H12B H 0.3517 0.9727 0.6810 0.040 Uiso 1 1 calc R . .
C13 C 0.4059(2) 0.58199(11) 0.66312(18) 0.0326(8) Uani 1 1 d . . .
C14 C 0.4479(2) 0.53687(10) 0.65483(17) 0.0301(8) Uani 1 1 d . . .
C15 C 0.4174(2) 0.51493(11) 0.58634(18) 0.0375(9) Uani 1 1 d . . .
H15A H 0.3698 0.5283 0.5462 0.045 Uiso 1 1 calc R . .
C16 C 0.4564(2) 0.47221(11) 0.57491(18) 0.0367(9) Uani 1 1 d . . .
C17 C 0.4230(3) 0.44950(13) 0.5042(2) 0.0500(11) Uani 1 1 d . . .
H17 H 0.3724 0.4620 0.4651 0.060 Uiso 1 1 calc R . .
C18 C 0.4641(3) 0.40957(13) 0.4929(2) 0.0583(12) Uani 1 1 d . . .
H18A H 0.4397 0.3940 0.4473 0.070 Uiso 1 1 calc R . .
C19 C 0.5432(3) 0.39223(13) 0.5507(2) 0.0542(11) Uani 1 1 d . . .
H19 H 0.5736 0.3658 0.5418 0.065 Uiso 1 1 calc R . .
C20 C 0.5771(2) 0.41290(11) 0.61947(19) 0.0399(9) Uani 1 1 d . . .
H20 H 0.6302 0.4005 0.6565 0.048 Uiso 1 1 calc R . .
C21 C 0.5324(2) 0.45327(10) 0.63574(17) 0.0312(8) Uani 1 1 d . . .
C22 C 0.56228(19) 0.47489(10) 0.70814(17) 0.0289(8) Uani 1 1 d . . .
C23 C 0.5207(2) 0.51612(10) 0.71636(17) 0.0288(8) Uani 1 1 d . . .
C24 C 0.12888(19) 0.83582(10) 0.83942(16) 0.0284(7) Uani 1 1 d D . .
C25 C 0.09382(19) 0.88166(10) 0.85103(16) 0.0281(7) Uani 1 1 d . . .
C26 C 0.1428(2) 0.90569(10) 0.91406(17) 0.0325(8) Uani 1 1 d . . .
H26 H 0.1974 0.8929 0.9491 0.039 Uiso 1 1 calc R . .
C27 C 0.1128(2) 0.94926(11) 0.92720(18) 0.0346(8) Uani 1 1 d . . .
C28 C 0.1646(2) 0.97442(12) 0.9927(2) 0.0463(10) Uani 1 1 d . . .
H28 H 0.2172 0.9611 1.0290 0.056 Uiso 1 1 calc R . .
C29 C 0.1386(3) 1.01732(12) 1.0033(2) 0.0538(11) Uani 1 1 d . . .
H29 H 0.1755 1.0339 1.0450 0.065 Uiso 1 1 calc R . .
C30 C 0.0559(3) 1.03676(12) 0.9512(2) 0.0501(10) Uani 1 1 d . . .
H30 H 0.0377 1.0661 0.9589 0.060 Uiso 1 1 calc R . .
C31 C 0.0024(2) 1.01336(11) 0.89004(19) 0.0407(9) Uani 1 1 d . . .
H31 H -0.0536 1.0267 0.8575 0.049 Uiso 1 1 calc R . .
C32 C 0.0289(2) 0.96884(10) 0.87368(17) 0.0311(8) Uani 1 1 d . . .
C33 C -0.02356(19) 0.94368(10) 0.80816(16) 0.0270(7) Uani 1 1 d . . .
C34 C 0.0091(2) 0.90079(10) 0.79743(16) 0.0270(7) Uani 1 1 d . . .
C35 C -0.1180(2) 0.96120(10) 0.75157(18) 0.0331(8) Uani 1 1 d . . .
H35A H -0.1426 0.9383 0.7130 0.040 Uiso 1 1 calc R . .
H35B H -0.1671 0.9654 0.7783 0.040 Uiso 1 1 calc R . .
C36 C 0.1968(2) 0.62719(10) 0.79239(17) 0.0304(8) Uani 1 1 d . B .
C37 C 0.1471(2) 0.58540(10) 0.80934(16) 0.0277(7) Uani 1 1 d . . .
C38 C 0.0708(5) 0.5897(2) 0.8440(4) 0.0355(10) Uani 0.518(3) 1 d P B 1
H38 H 0.0571 0.6179 0.8605 0.043 Uiso 0.518(3) 1 calc PR B 1
C39 C 0.0150(4) 0.5520(2) 0.8541(4) 0.0320(11) Uani 0.518(3) 1 d P B 1
C39A C 0.0453(5) 0.5501(3) 0.8762(4) 0.0320(11) Uani 0.482(3) 1 d P B 2
C40 C -0.0613(5) 0.5559(3) 0.8893(5) 0.0605(16) Uani 0.518(3) 1 d P B 1
H40 H -0.0740 0.5839 0.9074 0.073 Uiso 0.518(3) 1 calc PR B 1
C40A C -0.0130(6) 0.5511(3) 0.9267(5) 0.0605(16) Uani 0.482(3) 1 d P B 2
H40A H -0.0186 0.5782 0.9506 0.073 Uiso 0.482(3) 1 calc PR B 2
C41 C -0.1158(5) 0.5198(3) 0.8972(4) 0.0605(16) Uani 0.518(3) 1 d P B 1
H41 H -0.1679 0.5234 0.9179 0.073 Uiso 0.518(3) 1 calc PR B 1
C41A C -0.0613(6) 0.5143(3) 0.9418(5) 0.0605(16) Uani 0.482(3) 1 d P B 2
H41A H -0.0984 0.5162 0.9759 0.073 Uiso 0.482(3) 1 calc PR B 2
C42 C -0.0940(5) 0.4767(3) 0.8741(4) 0.0483(14) Uani 0.518(3) 1 d P B 1
H42 H -0.1297 0.4519 0.8822 0.058 Uiso 0.518(3) 1 calc PR B 1
C42A C -0.0543(6) 0.4734(3) 0.9054(4) 0.0483(14) Uani 0.482(3) 1 d P B 2
H42A H -0.0882 0.4482 0.9144 0.058 Uiso 0.482(3) 1 calc PR B 2
C43 C -0.0219(4) 0.4710(3) 0.8401(4) 0.0354(11) Uani 0.518(3) 1 d P B 1
H43 H -0.0133 0.4428 0.8207 0.042 Uiso 0.518(3) 1 calc PR B 1
C43A C 0.0020(5) 0.4705(3) 0.8569(4) 0.0354(11) Uani 0.482(3) 1 d P B 2
H43A H 0.0131 0.4423 0.8389 0.042 Uiso 0.482(3) 1 calc PR B 2
C44 C 0.0434(2) 0.50853(11) 0.83345(18) 0.0353(8) Uani 1 1 d . . .
C45 C 0.1078(2) 0.50518(10) 0.78797(17) 0.0304(8) Uani 1 1 d . . .
C46 C 0.1611(2) 0.54292(10) 0.77872(18) 0.0316(8) Uani 1 1 d . B .
C47 C 0.0826(2) 0.69954(11) 0.63801(18) 0.0336(9) Uani 1 1 d . . .
C48 C -0.02010(19) 0.69420(11) 0.58480(16) 0.0296(8) Uani 1 1 d . . .
C49 C -0.0354(2) 0.66856(11) 0.52061(17) 0.0318(8) Uani 1 1 d . . .
H49 H 0.0185 0.6557 0.5094 0.038 Uiso 1 1 calc R . .
C50 C -0.1306(2) 0.66102(11) 0.47083(16) 0.0292(8) Uani 1 1 d . . .
C51 C -0.1464(2) 0.63262(12) 0.40702(18) 0.0411(9) Uani 1 1 d . . .
H51 H -0.0924 0.6199 0.3957 0.049 Uiso 1 1 calc R . .
C52 C -0.2389(3) 0.62322(13) 0.3614(2) 0.0499(11) Uani 1 1 d . . .
H52 H -0.2478 0.6046 0.3191 0.060 Uiso 1 1 calc R . .
C53 C -0.3207(2) 0.64197(12) 0.37880(19) 0.0447(10) Uani 1 1 d . . .
H53 H -0.3840 0.6351 0.3485 0.054 Uiso 1 1 calc R . .
C54 C -0.3083(2) 0.67010(11) 0.43950(18) 0.0334(8) Uani 1 1 d . . .
H54 H -0.3637 0.6823 0.4495 0.040 Uiso 1 1 calc R . .
C55 C -0.21373(19) 0.68138(11) 0.48774(16) 0.0269(7) Uani 1 1 d . . .
C56 C -0.19762(19) 0.71025(11) 0.55200(16) 0.0265(7) Uani 1 1 d . . .
C57 C -0.1036(2) 0.71539(11) 0.60004(16) 0.0316(8) Uani 1 1 d . . .
C58 C -0.28434(19) 0.73354(11) 0.57084(16) 0.0304(8) Uani 1 1 d . . .
H58A H -0.3313 0.7107 0.5753 0.036 Uiso 1 1 calc R . .
H58B H -0.2599 0.7483 0.6199 0.036 Uiso 1 1 calc R . .
C59 C 0.4133(2) 0.71718(12) 0.86305(18) 0.0367(9) Uani 1 1 d U . .
C60 C 0.51585(19) 0.70875(11) 0.91060(16) 0.0278(8) Uani 1 1 d . . .
C61 C 0.5640(2) 0.67140(11) 0.89676(18) 0.0371(9) Uani 1 1 d . . .
H61 H 0.5335 0.6529 0.8557 0.045 Uiso 1 1 calc R . .
C62 C 0.6595(2) 0.66020(12) 0.94375(19) 0.0385(9) Uani 1 1 d . . .
C63 C 0.7027(3) 0.61794(14) 0.9371(2) 0.0586(11) Uani 1 1 d . . .
H63 H 0.6701 0.5977 0.8994 0.070 Uiso 1 1 calc R . .
C64 C 0.7926(3) 0.60688(15) 0.9861(3) 0.0697(13) Uani 1 1 d . . .
H64 H 0.8203 0.5788 0.9825 0.084 Uiso 1 1 calc R . .
C65 C 0.8422(2) 0.63716(14) 1.0408(2) 0.0648(13) Uani 1 1 d . . .
H65 H 0.9037 0.6293 1.0733 0.078 Uiso 1 1 calc R . .
C66 C 0.8039(2) 0.67819(12) 1.0486(2) 0.0447(10) Uani 1 1 d . . .
H66 H 0.8400 0.6982 1.0852 0.054 Uiso 1 1 calc R . .
C67 C 0.70894(19) 0.69089(11) 1.00128(17) 0.0306(8) Uani 1 1 d . . .
C68 C 0.66223(18) 0.73166(11) 1.01211(16) 0.0261(7) Uani 1 1 d . . .
C69 C 0.56358(18) 0.73789(10) 0.97215(16) 0.0256(7) Uani 1 1 d . . .
C70 C -0.0554(2) 0.75056(14) 0.8298(2) 0.0506(11) Uani 1 1 d . . .
H70 H -0.0625 0.7809 0.8165 0.061 Uiso 1 1 calc R . .
C71 C -0.1272(3) 0.68162(18) 0.8534(4) 0.109(2) Uani 1 1 d . . .
H71A H -0.1141 0.6785 0.9075 0.163 Uiso 1 1 calc R . .
H71B H -0.0749 0.6678 0.8379 0.163 Uiso 1 1 calc R . .
H71C H -0.1886 0.6671 0.8280 0.163 Uiso 1 1 calc R . .
C72 C -0.2299(3) 0.74979(17) 0.8147(3) 0.0787(16) Uani 1 1 d . . .
H72A H -0.2740 0.7341 0.7726 0.118 Uiso 1 1 calc R . .
H72B H -0.2248 0.7808 0.8009 0.118 Uiso 1 1 calc R . .
H72C H -0.2548 0.7484 0.8579 0.118 Uiso 1 1 calc R . .
C73 C 0.1914(6) 0.6885(3) 0.9833(5) 0.104(3) Uani 0.50 1 d PDU . .
C74 C 0.0752(6) 0.7131(3) 1.0378(5) 0.078(3) Uani 0.50 1 d PU . .
C75 C 0.1165(7) 0.6380(4) 1.0535(6) 0.088(3) Uani 0.50 1 d PU . .
C76 C 0.6918(3) 0.60569(17) 0.7073(2) 0.0685(14) Uani 1 1 d . . .
H76 H 0.6530 0.5874 0.7280 0.082 Uiso 1 1 calc R . .
C77 C 0.8321(4) 0.6120(2) 0.6600(3) 0.124(2) Uani 1 1 d U . .
H77A H 0.8194 0.6043 0.6072 0.186 Uiso 1 1 calc R . .
H77B H 0.8994 0.6050 0.6870 0.186 Uiso 1 1 calc R . .
H77C H 0.8206 0.6436 0.6646 0.186 Uiso 1 1 calc R . .
C78 C 0.7888(4) 0.53873(17) 0.7024(3) 0.1002(19) Uani 1 1 d U . .
H78A H 0.7507 0.5258 0.7326 0.150 Uiso 1 1 calc R . .
H78B H 0.8577 0.5347 0.7279 0.150 Uiso 1 1 calc R . .
H78C H 0.7723 0.5241 0.6537 0.150 Uiso 1 1 calc R . .
C79 C 0.3583(7) 0.6191(3) 0.9848(8) 0.233(5) Uiso 0.626(7) 1 d PD A 1
C79A C 0.3342(7) 0.6141(2) 0.9923(8) 0.233(5) Uiso 0.374(7) 1 d PD A 2
C80 C 0.3024(4) 0.53995(13) 0.9992(4) 0.144(3) Uiso 1 1 d D A .
H80A H 0.2575 0.5264 0.9550 0.216 Uiso 1 1 calc R . .
H80B H 0.2658 0.5537 1.0297 0.216 Uiso 1 1 calc R . .
H80C H 0.3453 0.5172 1.0285 0.216 Uiso 1 1 calc R . .
C81 C 0.4322(4) 0.56663(19) 0.9394(4) 0.193(4) Uiso 1 1 d D A .
H81A H 0.4015 0.5640 0.8855 0.289 Uiso 1 1 calc R . .
H81B H 0.4671 0.5393 0.9583 0.289 Uiso 1 1 calc R . .
H81C H 0.4775 0.5915 0.9493 0.289 Uiso 1 1 calc R . .
C38A C 0.0936(5) 0.5869(3) 0.8585(5) 0.0355(10) Uani 0.482(3) 1 d P B 2
H38A H 0.0888 0.6144 0.8819 0.043 Uiso 0.482(3) 1 calc PR B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O2 2.408(2) . ?
Sm1 O7 2.480(2) . ?
Sm1 O8 2.524(2) . ?
Sm1 O11 2.406(2) . ?
Sm1 O14 2.363(2) . ?
Sm1 O16 2.374(2) . ?
Sm1 O19 2.510(2) . ?
Sm1 O22 2.402(2) . ?
Sm1 C24 2.895(3) . ?
Sm2 O1 2.349(2) . ?
Sm2 O4 2.444(2) . ?
Sm2 O5 2.529(2) . ?
Sm2 O10 2.356(2) . ?
Sm2 O13 2.3885(19) . ?
Sm2 O17 2.397(2) . ?
Sm2 O20 2.506(2) . ?
Sm2 O21 2.486(2) . ?
Sm2 C13 2.867(3) . ?
O1 C1 1.256(4) . ?
O2 C1 1.265(4) . ?
O3 C11 1.368(4) . ?
O4 C13 1.258(3) . ?
O5 C13 1.279(4) . ?
O6 C23 1.366(3) . ?
O7 C24 1.268(3) . ?
O8 C24 1.275(3) . ?
O9 C34 1.357(3) . ?
O10 C59 1.254(4) . ?
O11 C59 1.268(4) . ?
O12 C69 1.366(4) . ?
O13 C47 1.253(4) . ?
O14 C47 1.271(4) . ?
O15 C57 1.362(4) . ?
O16 C36 1.249(4) . ?
O17 C36 1.263(4) . ?
O18 C46 1.361(4) . ?
O19 C73 1.215(7) . ?
O22 C70 1.252(4) . ?
O23 C79 1.232(9) . ?
O23A C79A 1.187(8) . ?
O24 C76 1.209(6) . ?
N1 C70 1.297(4) . ?
N1 C71 1.443(6) . ?
N1 C72 1.448(5) . ?
N2 C73 1.341(8) . ?
N2 C74 1.273(11) . ?
N2 C75 1.425(13) . ?
N3 C76 1.313(5) . ?
N3 C77 1.442(6) . ?
N3 C78 1.444(6) . ?
N4 C79 1.350(7) . ?
N4 C79A 1.310(7) . ?
N4 C80 1.449(6) . ?
N4 C81 1.380(6) . ?
C1 C2 1.476(4) . ?
C2 C3 1.377(4) . ?
C2 C11 1.423(4) . ?
C3 C4 1.395(5) . ?
C4 C5 1.424(5) . ?
C4 C9 1.423(5) . ?
C5 C6 1.366(5) . ?
C6 C7 1.396(6) . ?
C7 C8 1.364(5) . ?
C8 C9 1.413(4) . ?
C9 C10 1.433(4) . ?
C10 C11 1.385(4) . ?
C10 C12 1.512(4) . ?
C12 C22 1.516(4) 2_656 ?
C13 C14 1.489(4) . ?
C14 C15 1.368(4) . ?
C14 C23 1.427(4) . ?
C15 C16 1.420(4) . ?
C16 C17 1.414(5) . ?
C16 C21 1.421(4) . ?
C17 C18 1.361(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.358(5) . ?
C20 C21 1.424(4) . ?
C21 C22 1.423(4) . ?
C22 C12 1.516(4) 2_646 ?
C22 C23 1.383(4) . ?
C24 C25 1.482(4) . ?
C25 C26 1.363(4) . ?
C25 C34 1.428(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.423(4) . ?
C27 C32 1.425(4) . ?
C28 C29 1.352(5) . ?
C29 C30 1.402(5) . ?
C30 C31 1.348(5) . ?
C31 C32 1.427(4) . ?
C32 C33 1.425(4) . ?
C33 C34 1.386(4) . ?
C33 C35 1.525(4) . ?
C35 C45 1.518(4) 2_556 ?
C36 C37 1.501(4) . ?
C37 C38 1.411(8) . ?
C37 C46 1.416(4) . ?
C37 C38A 1.339(9) . ?
C38 C39 1.412(10) . ?
C39 C40 1.419(10) . ?
C39 C44 1.431(7) . ?
C39A C40A 1.410(12) . ?
C39A C44 1.456(8) . ?
C39A C38A 1.376(11) . ?
C40 C41 1.353(11) . ?
C40A C41A 1.358(12) . ?
C41 C42 1.405(11) . ?
C41A C42A 1.400(12) . ?
C42 C43 1.356(10) . ?
C42A C43A 1.361(12) . ?
C43 C44 1.475(8) . ?
C43A C44 1.395(9) . ?
C44 C45 1.410(4) . ?
C45 C35 1.518(4) 2_546 ?
C45 C46 1.387(4) . ?
C47 C48 1.506(4) . ?
C48 C49 1.365(4) . ?
C48 C57 1.438(4) . ?
C49 C50 1.409(4) . ?
C50 C51 1.406(4) . ?
C50 C55 1.436(4) . ?
C51 C52 1.362(4) . ?
C52 C53 1.404(5) . ?
C53 C54 1.361(5) . ?
C54 C55 1.413(4) . ?
C55 C56 1.420(4) . ?
C56 C57 1.375(4) . ?
C56 C58 1.535(4) . ?
C58 C68 1.523(4) 4_475 ?
C59 C60 1.481(4) . ?
C60 C61 1.362(4) . ?
C60 C69 1.425(4) . ?
C61 C62 1.416(4) . ?
C62 C63 1.414(5) . ?
C62 C67 1.414(4) . ?
C63 C64 1.367(5) . ?
C64 C65 1.376(6) . ?
C65 C66 1.355(5) . ?
C66 C67 1.422(4) . ?
C67 C68 1.419(4) . ?
C68 C58 1.523(4) 4_676 ?
C68 C69 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O7 82.21(7) . . ?
O2 Sm1 O8 70.35(7) . . ?
O2 Sm1 O19 141.32(7) . . ?
O2 Sm1 C24 75.92(8) . . ?
O7 Sm1 O8 51.86(6) . . ?
O7 Sm1 O19 75.04(7) . . ?
O7 Sm1 C24 25.84(7) . . ?
O8 Sm1 C24 26.07(7) . . ?
O11 Sm1 O2 75.19(8) . . ?
O11 Sm1 O7 80.07(8) . . ?
O11 Sm1 O8 123.07(8) . . ?
O11 Sm1 O19 70.41(8) . . ?
O11 Sm1 C24 102.49(8) . . ?
O14 Sm1 O2 75.86(7) . . ?
O14 Sm1 O7 130.32(7) . . ?
O14 Sm1 O8 78.73(7) . . ?
O14 Sm1 O11 133.49(8) . . ?
O14 Sm1 O16 74.97(8) . . ?
O14 Sm1 O19 142.11(8) . . ?
O14 Sm1 O22 80.06(8) . . ?
O14 Sm1 C24 104.77(8) . . ?
O16 Sm1 O2 122.47(8) . . ?
O16 Sm1 O7 150.92(7) . . ?
O16 Sm1 O8 145.72(7) . . ?
O16 Sm1 O11 91.13(8) . . ?
O16 Sm1 O19 75.90(8) . . ?
O16 Sm1 O22 82.15(8) . . ?
O16 Sm1 C24 159.86(8) . . ?
O19 Sm1 O8 115.25(7) . . ?
O19 Sm1 C24 94.58(8) . . ?
O22 Sm1 O2 138.29(8) . . ?
O22 Sm1 O7 88.24(8) . . ?
O22 Sm1 O8 71.89(8) . . ?
O22 Sm1 O11 142.75(8) . . ?
O22 Sm1 O19 72.41(8) . . ?
O22 Sm1 C24 78.02(9) . . ?
O1 Sm2 O4 144.39(8) . . ?
O1 Sm2 O5 141.95(7) . . ?
O1 Sm2 O10 74.42(8) . . ?
O1 Sm2 O13 81.97(8) . . ?
O1 Sm2 O17 129.05(8) . . ?
O1 Sm2 O20 69.28(7) . . ?
O1 Sm2 O21 76.40(8) . . ?
O1 Sm2 C13 152.48(9) . . ?
O4 Sm2 O5 52.32(7) . . ?
O4 Sm2 O20 76.11(7) . . ?
O4 Sm2 O21 84.83(8) . . ?
O4 Sm2 C13 25.86(7) . . ?
O5 Sm2 C13 26.47(7) . . ?
O10 Sm2 O4 136.51(8) . . ?
O10 Sm2 O5 85.15(8) . . ?
O10 Sm2 O13 110.25(9) . . ?
O10 Sm2 O17 73.74(8) . . ?
O10 Sm2 O20 142.15(8) . . ?
O10 Sm2 O21 90.61(9) . . ?
O10 Sm2 C13 111.33(9) . . ?
O13 Sm2 O4 97.43(7) . . ?
O13 Sm2 O5 135.79(8) . . ?
O13 Sm2 O17 73.19(8) . . ?
O13 Sm2 O20 75.26(8) . . ?
O13 Sm2 O21 144.59(8) . . ?
O13 Sm2 C13 118.29(8) . . ?
O17 Sm2 O4 83.56(8) . . ?
O17 Sm2 O5 72.09(7) . . ?
O17 Sm2 O20 139.58(7) . . ?
O17 Sm2 O21 141.78(8) . . ?
O17 Sm2 C13 77.14(8) . . ?
O20 Sm2 O5 117.78(7) . . ?
O20 Sm2 C13 96.63(8) . . ?
O21 Sm2 O5 72.00(8) . . ?
O21 Sm2 O20 71.00(8) . . ?
O21 Sm2 C13 76.64(9) . . ?
C1 O1 Sm2 141.9(2) . . ?
C1 O2 Sm1 144.50(19) . . ?
C13 O4 Sm2 96.23(19) . . ?
C13 O5 Sm2 91.68(17) . . ?
C24 O7 Sm1 95.69(17) . . ?
C24 O8 Sm1 93.43(16) . . ?
C59 O10 Sm2 169.6(2) . . ?
C59 O11 Sm1 115.83(19) . . ?
C47 O13 Sm2 139.5(2) . . ?
C47 O14 Sm1 150.60(19) . . ?
C36 O16 Sm1 148.5(2) . . ?
C36 O17 Sm2 140.0(2) . . ?
C73 O19 Sm1 125.0(5) . . ?
C70 O22 Sm1 143.3(3) . . ?
C70 N1 C71 120.2(3) . . ?
C70 N1 C72 122.4(4) . . ?
C71 N1 C72 117.3(3) . . ?
C73 N2 C75 121.6(8) . . ?
C74 N2 C73 121.7(9) . . ?
C74 N2 C75 116.7(8) . . ?
C76 N3 C77 120.9(4) . . ?
C76 N3 C78 123.4(4) . . ?
C78 N3 C77 115.6(4) . . ?
C79 N4 C80 127.8(6) . . ?
C79A N4 C80 109.4(5) . . ?
C81 N4 C79 105.5(6) . . ?
C81 N4 C79A 123.9(6) . . ?
C81 N4 C80 126.7(5) . . ?
O1 C1 O2 123.3(3) . . ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 118.6(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C11 118.9(3) . . ?
C11 C2 C1 121.5(3) . . ?
C2 C3 C4 121.6(3) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 C9 119.5(3) . . ?
C5 C4 C9 119.1(3) . . ?
C6 C5 C4 121.2(4) . . ?
C5 C6 C7 119.2(3) . . ?
C8 C7 C6 121.6(3) . . ?
C7 C8 C9 121.1(3) . . ?
C4 C9 C10 119.7(3) . . ?
C8 C9 C4 117.8(3) . . ?
C8 C9 C10 122.5(3) . . ?
C9 C10 C12 121.3(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C12 120.3(3) . . ?
O3 C11 C2 119.8(3) . . ?
O3 C11 C10 118.3(3) . . ?
C10 C11 C2 121.8(3) . . ?
C10 C12 C22 114.4(2) . 2_656 ?
O4 C13 Sm2 57.90(16) . . ?
O4 C13 O5 119.7(3) . . ?
O4 C13 C14 121.1(3) . . ?
O5 C13 Sm2 61.85(15) . . ?
O5 C13 C14 119.2(3) . . ?
C14 C13 Sm2 178.1(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C23 118.9(3) . . ?
C23 C14 C13 121.6(3) . . ?
C14 C15 C16 121.8(3) . . ?
C15 C16 C21 118.3(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 C21 120.4(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 119.2(4) . . ?
C20 C19 C18 121.8(3) . . ?
C19 C20 C21 121.0(3) . . ?
C16 C21 C20 116.6(3) . . ?
C16 C21 C22 120.4(3) . . ?
C22 C21 C20 123.0(3) . . ?
C21 C22 C12 120.8(3) . 2_646 ?
C23 C22 C12 120.6(3) . 2_646 ?
C23 C22 C21 118.6(3) . . ?
O6 C23 C14 119.6(3) . . ?
O6 C23 C22 118.7(2) . . ?
C22 C23 C14 121.8(3) . . ?
O7 C24 Sm1 58.47(15) . . ?
O7 C24 O8 118.8(3) . . ?
O7 C24 C25 121.5(3) . . ?
O8 C24 Sm1 60.50(15) . . ?
O8 C24 C25 119.7(2) . . ?
C25 C24 Sm1 175.7(2) . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 C34 119.6(3) . . ?
C34 C25 C24 120.9(3) . . ?
C25 C26 C27 121.5(3) . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 C32 119.3(3) . . ?
C28 C27 C32 119.3(3) . . ?
C29 C28 C27 121.3(3) . . ?
C28 C29 C30 119.7(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 122.1(3) . . ?
C27 C32 C31 116.7(3) . . ?
C27 C32 C33 119.6(3) . . ?
C33 C32 C31 123.8(3) . . ?
C32 C33 C35 122.3(3) . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 C35 118.6(3) . . ?
O9 C34 C25 120.1(3) . . ?
O9 C34 C33 118.9(2) . . ?
C33 C34 C25 121.0(3) . . ?
C45 C35 C33 115.5(2) 2_556 . ?
O16 C36 O17 123.7(3) . . ?
O16 C36 C37 118.9(3) . . ?
O17 C36 C37 117.4(3) . . ?
C38 C37 C36 119.2(4) . . ?
C38 C37 C46 118.3(4) . . ?
C46 C37 C36 121.4(3) . . ?
C38A C37 C36 120.3(4) . . ?
C38A C37 C46 118.1(4) . . ?
C37 C38 C39 121.4(6) . . ?
C38 C39 C40 121.7(6) . . ?
C38 C39 C44 117.7(6) . . ?
C40 C39 C44 120.4(6) . . ?
C40A C39A C44 116.7(6) . . ?
C38A C39A C40A 124.5(8) . . ?
C38A C39A C44 118.3(7) . . ?
C41 C40 C39 121.2(7) . . ?
C41A C40A C39A 123.0(8) . . ?
C40 C41 C42 120.2(7) . . ?
C40A C41A C42A 119.1(8) . . ?
C43 C42 C41 121.0(7) . . ?
C43A C42A C41A 120.2(8) . . ?
C42 C43 C44 121.3(6) . . ?
C42A C43A C44 122.1(8) . . ?
C39 C44 C43 115.1(4) . . ?
C39A C44 C43 120.4(5) . . ?
C43A C44 C39 117.8(5) . . ?
C43A C44 C39A 117.3(5) . . ?
C43A C44 C45 122.0(4) . . ?
C45 C44 C39 120.1(4) . . ?
C45 C44 C39A 117.8(4) . . ?
C45 C44 C43 121.8(4) . . ?
C44 C45 C35 120.8(3) . 2_546 ?
C46 C45 C35 120.1(3) . 2_546 ?
C46 C45 C44 119.1(3) . . ?
O18 C46 C37 121.0(3) . . ?
O18 C46 C45 117.5(3) . . ?
C45 C46 C37 121.5(3) . . ?
O13 C47 O14 123.2(3) . . ?
O13 C47 C48 119.1(3) . . ?
O14 C47 C48 117.7(3) . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 C57 118.6(2) . . ?
C57 C48 C47 121.5(3) . . ?
C48 C49 C50 121.9(3) . . ?
C49 C50 C55 119.0(3) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 C55 119.4(3) . . ?
C52 C51 C50 121.7(3) . . ?
C51 C52 C53 119.3(3) . . ?
C54 C53 C52 120.8(3) . . ?
C53 C54 C55 121.9(3) . . ?
C54 C55 C50 116.9(3) . . ?
C54 C55 C56 123.7(3) . . ?
C56 C55 C50 119.3(2) . . ?
C55 C56 C58 120.9(2) . . ?
C57 C56 C55 119.3(3) . . ?
C57 C56 C58 119.7(3) . . ?
O15 C57 C48 119.8(2) . . ?
O15 C57 C56 118.4(3) . . ?
C56 C57 C48 121.7(3) . . ?
C68 C58 C56 114.2(2) 4_475 . ?
O10 C59 O11 121.2(3) . . ?
O10 C59 C60 120.5(3) . . ?
O11 C59 C60 118.3(3) . . ?
C61 C60 C59 119.1(3) . . ?
C61 C60 C69 119.5(3) . . ?
C69 C60 C59 121.4(3) . . ?
C60 C61 C62 121.2(3) . . ?
C63 C62 C61 121.1(3) . . ?
C67 C62 C61 118.8(3) . . ?
C67 C62 C63 120.0(3) . . ?
C64 C63 C62 119.9(4) . . ?
C63 C64 C65 120.2(4) . . ?
C66 C65 C64 121.7(3) . . ?
C65 C66 C67 120.7(3) . . ?
C62 C67 C66 117.4(3) . . ?
C62 C67 C68 120.1(2) . . ?
C68 C67 C66 122.5(3) . . ?
C67 C68 C58 121.3(2) . 4_676 ?
C69 C68 C58 120.0(3) . 4_676 ?
C69 C68 C67 118.6(3) . . ?
O12 C69 C60 121.1(2) . . ?
O12 C69 C68 118.2(2) . . ?
C68 C69 C60 120.6(3) . . ?
O22 C70 N1 124.6(4) . . ?
O19 C73 N2 129.5(8) . . ?
O24 C76 N3 126.5(4) . . ?
O23 C79 N4 116.5(8) . . ?
O23A C79A N4 126.8(8) . . ?
C37 C38A C39A 123.4(7) . . ?
####################################################################### 
# 
# 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_Eu-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024568'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C73.5 H53 Eu2 N1.5 O22, C3 H7 N O, C3 H6 N O'
_chemical_formula_sum            'C79.50 H71.5 Eu2 N3.50 O24'
_chemical_formula_weight         1763.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4Eu
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.13790(15)
_cell_length_b                   29.5535(3)
_cell_length_c                   18.3735(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0296(13)
_cell_angle_gamma                90.00
_cell_volume                     7340.32(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16822
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1926
_cell_measurement_theta_min      2.8890
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.843000
_exptl_absorpt_correction_T_min  0.814206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3542
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41239
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00   -8.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  106.0000  -38.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   63.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104 -106.0000 -137.0000 162

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   27.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323 -106.0000 -141.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -86.00  -26.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -77.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   40.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000  -60.0000 178
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0505035000
_diffrn_orient_matrix_UB_12      -0.0010444000
_diffrn_orient_matrix_UB_13      0.0010453000
_diffrn_orient_matrix_UB_21      0.0052824000
_diffrn_orient_matrix_UB_22      0.0233631000
_diffrn_orient_matrix_UB_23      0.0091409000
_diffrn_orient_matrix_UB_31      0.0131756000
_diffrn_orient_matrix_UB_32      -0.0054154000
_diffrn_orient_matrix_UB_33      0.0393044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12455
_reflns_number_total             14949
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         14949
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+10.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Eu1 Eu 0.813062(12) 0.243712(6) 0.677846(10) 0.02094(5) Uani 1 1 d . . .
Eu2 Eu 0.673137(12) 0.170180(6) 0.825988(11) 0.02275(5) Uani 1 1 d . . .
O1 O 0.90680(19) 0.22284(10) 0.80139(16) 0.0408(7) Uani 1 1 d . . .
O2 O 0.84613(19) 0.18144(10) 0.87827(18) 0.0434(7) Uani 1 1 d . . .
O3 O 1.0905(2) 0.24148(12) 0.83597(17) 0.0523(9) Uani 1 1 d . . .
H3 H 1.0320 0.2412 0.8108 0.078 Uiso 1 1 calc R . .
O4 O 1.48601(18) 0.22728(9) 1.00913(17) 0.0386(7) Uani 1 1 d . . .
H4 H 1.5437 0.2277 1.0360 0.058 Uiso 1 1 calc R . .
O5 O 1.6187(2) 0.30346(10) 1.20062(17) 0.0513(9) Uani 1 1 d . . .
O6 O 1.6391(2) 0.25670(11) 1.11346(18) 0.0471(8) Uani 1 1 d . . .
O7 O 0.9131(2) 0.31400(8) 0.72168(15) 0.0342(6) Uani 1 1 d . . .
O8 O 0.7997(2) 0.31709(9) 0.61096(15) 0.0367(7) Uani 1 1 d . . .
O9 O 1.0418(2) 0.37666(9) 0.76409(17) 0.0398(7) Uani 1 1 d . . .
H9 H 1.0120 0.3532 0.7667 0.060 Uiso 1 1 calc R . .
O10 O 1.2259(2) 0.53811(10) 0.7362(2) 0.0560(10) Uani 1 1 d . . .
H10 H 1.2492 0.5628 0.7307 0.084 Uiso 1 1 calc R . .
O11 O 1.2473(2) 0.62398(9) 0.74446(17) 0.0400(7) Uani 1 1 d . . .
O12 O 1.1874(2) 0.66404(8) 0.82361(17) 0.0399(7) Uani 1 1 d . . .
O13 O 0.7410(2) 0.28600(9) 0.75866(17) 0.0374(7) Uani 1 1 d . . .
O14 O 0.6730(2) 0.24890(8) 0.83616(17) 0.0383(7) Uani 1 1 d . . .
O15 O 0.7452(2) 0.37402(9) 0.7734(2) 0.0443(8) Uani 1 1 d . . .
H15 H 0.7639 0.3491 0.7636 0.066 Uiso 1 1 calc R . .
O16 O 0.5500(2) 0.53747(9) 0.78517(16) 0.0382(7) Uani 1 1 d . . .
H16 H 0.5219 0.5620 0.7823 0.057 Uiso 1 1 calc R . .
O17 O 0.4390(2) 0.60408(9) 0.72521(16) 0.0382(7) Uani 1 1 d . . .
O18 O 0.3385(2) 0.59969(9) 0.60902(16) 0.0385(7) Uani 1 1 d . . .
O19 O 0.6952(2) 0.19304(9) 0.96008(15) 0.0380(7) Uani 1 1 d . . .
H19A H 0.7036 0.2225 0.9654 0.057 Uiso 1 1 d R . .
H19B H 0.6429 0.1857 0.9744 0.057 Uiso 1 1 d R . .
O20 O 0.5092(2) 0.18675(11) 0.8417(2) 0.0540(9) Uani 1 1 d . . .
H20A H 0.4739 0.1624 0.8344 0.081 Uiso 1 1 d R . .
H20B H 0.5157 0.1966 0.8870 0.081 Uiso 1 1 d R . .
O21 O 0.9709(2) 0.23339(11) 0.6579(2) 0.0507(8) Uani 1 1 d . . .
O22 O 0.7848(2) 0.22390(10) 0.54090(17) 0.0459(8) Uani 1 1 d D . .
O23 O 0.3317(3) 0.35419(15) 0.3034(3) 0.0815(13) Uani 1 1 d . . .
O24 O 0.2875(9) 0.6351(3) 1.0033(7) 0.171(4) Uiso 0.676(10) 1 d PD A 1
O24A O 0.3697(18) 0.6530(4) 0.9688(13) 0.171(4) Uiso 0.324(10) 1 d PD A 2
N1 N 1.1328(3) 0.22846(14) 0.6661(2) 0.0470(9) Uani 1 1 d . . .
N2 N 0.2317(3) 0.41329(15) 0.3080(3) 0.0609(12) Uani 1 1 d . . .
N3 N 0.3589(5) 0.5739(3) 0.9748(4) 0.111(2) Uiso 1 1 d D A .
N4 N 0.8723(10) 0.1814(5) 0.4753(7) 0.102(4) Uani 0.50 1 d PU . .
C1 C 1.0197(3) 0.19472(13) 0.9146(2) 0.0295(8) Uani 1 1 d . . .
C2 C 1.1031(3) 0.21559(13) 0.8996(2) 0.0319(9) Uani 1 1 d . . .
C3 C 1.1975(3) 0.21048(13) 0.9481(2) 0.0266(8) Uani 1 1 d . . .
C4 C 1.2139(3) 0.18172(12) 1.0123(2) 0.0259(8) Uani 1 1 d . . .
C5 C 1.1302(3) 0.16129(13) 1.0290(2) 0.0285(8) Uani 1 1 d . . .
C6 C 1.0348(3) 0.16860(13) 0.9795(2) 0.0306(9) Uani 1 1 d . . .
H6 H 0.9806 0.1556 0.9905 0.037 Uiso 1 1 calc R . .
C7 C 1.3087(3) 0.17063(13) 1.0606(2) 0.0328(9) Uani 1 1 d . . .
H7 H 1.3642 0.1828 1.0506 0.039 Uiso 1 1 calc R . .
C8 C 1.3208(3) 0.14234(15) 1.1217(2) 0.0432(11) Uani 1 1 d . . .
H8 H 1.3843 0.1355 1.1521 0.052 Uiso 1 1 calc R . .
C9 C 1.2392(3) 0.12362(16) 1.1388(3) 0.0470(11) Uani 1 1 d . . .
H9A H 1.2482 0.1050 1.1811 0.056 Uiso 1 1 calc R . .
C10 C 1.1464(3) 0.13282(15) 1.0931(2) 0.0411(10) Uani 1 1 d . . .
H10A H 1.0923 0.1200 1.1045 0.049 Uiso 1 1 calc R . .
C11 C 1.2843(3) 0.23382(13) 0.9290(2) 0.0294(8) Uani 1 1 d . . .
H11A H 1.3313 0.2109 0.9244 0.035 Uiso 1 1 calc R . .
H11B H 1.2596 0.2486 0.8799 0.035 Uiso 1 1 calc R . .
C12 C 1.3381(3) 0.26871(12) 0.9873(2) 0.0257(8) Uani 1 1 d . . .
C13 C 1.4362(3) 0.26278(12) 1.0280(2) 0.0261(8) Uani 1 1 d . . .
C14 C 1.4836(3) 0.29213(13) 1.0904(2) 0.0287(8) Uani 1 1 d . . .
C15 C 1.4346(3) 0.32943(13) 1.1035(2) 0.0362(9) Uani 1 1 d . . .
H15A H 1.4644 0.3480 1.1447 0.043 Uiso 1 1 calc R . .
C16 C 1.3399(3) 0.34047(14) 1.0562(3) 0.0365(9) Uani 1 1 d . . .
C17 C 1.2900(3) 0.30973(13) 0.9987(2) 0.0322(9) Uani 1 1 d . . .
C18 C 1.1953(3) 0.32194(15) 0.9503(3) 0.0434(11) Uani 1 1 d U . .
H18 H 1.1599 0.3017 0.9137 0.052 Uiso 1 1 calc R . .
C19 C 1.1559(4) 0.36333(18) 0.9575(3) 0.0598(14) Uani 1 1 d U . .
H19 H 1.0948 0.3713 0.9244 0.072 Uiso 1 1 calc R . .
C20 C 1.2050(4) 0.39342(19) 1.0126(3) 0.0637(15) Uani 1 1 d U . .
H20 H 1.1766 0.4214 1.0162 0.076 Uiso 1 1 calc R . .
C21 C 1.2952(4) 0.38285(17) 1.0623(3) 0.0559(13) Uani 1 1 d U . .
H21 H 1.3271 0.4033 1.0999 0.067 Uiso 1 1 calc R . .
C22 C 0.9170(3) 0.19970(13) 0.8616(2) 0.0335(9) Uani 1 1 d . . .
C23 C 1.5863(3) 0.28330(14) 1.1384(2) 0.0346(9) Uani 1 1 d . . .
C24 C 0.9059(3) 0.38142(12) 0.6486(2) 0.0267(8) Uani 1 1 d . . .
C25 C 0.9907(3) 0.40060(12) 0.7021(2) 0.0284(8) Uani 1 1 d . . .
C26 C 1.0240(3) 0.44356(12) 0.6914(2) 0.0294(8) Uani 1 1 d . . .
C27 C 0.9711(3) 0.46886(12) 0.6262(2) 0.0332(9) Uani 1 1 d . . .
C28 C 0.8870(3) 0.44953(13) 0.5727(2) 0.0336(9) Uani 1 1 d . . .
C29 C 0.8569(3) 0.40561(13) 0.5854(2) 0.0342(9) Uani 1 1 d . . .
H29 H 0.8025 0.3928 0.5500 0.041 Uiso 1 1 calc R . .
C30 C 0.9981(3) 0.51332(13) 0.6101(3) 0.0402(10) Uani 1 1 d . . .
H30 H 1.0540 0.5267 0.6429 0.048 Uiso 1 1 calc R . .
C31 C 0.9445(4) 0.53657(15) 0.5484(3) 0.0502(12) Uani 1 1 d . . .
H31 H 0.9631 0.5659 0.5403 0.060 Uiso 1 1 calc R . .
C32 C 0.8614(4) 0.51722(16) 0.4964(3) 0.0528(13) Uani 1 1 d . . .
H32 H 0.8243 0.5338 0.4549 0.063 Uiso 1 1 calc R . .
C33 C 0.8354(3) 0.47407(15) 0.5070(3) 0.0460(11) Uani 1 1 d . . .
H33 H 0.7830 0.4605 0.4707 0.055 Uiso 1 1 calc R . .
C34 C 1.1183(3) 0.46133(12) 0.7476(2) 0.0331(9) Uani 1 1 d . B .
H34A H 1.1435 0.4383 0.7859 0.040 Uiso 1 1 calc R . .
H34B H 1.1672 0.4656 0.7206 0.040 Uiso 1 1 calc R . .
C35 C 1.1091(3) 0.50519(12) 0.7877(2) 0.0302(8) Uani 1 1 d . . .
C36 C 1.1625(3) 0.54292(13) 0.7783(2) 0.0325(9) Uani 1 1 d . B .
C37 C 1.1479(3) 0.58573(12) 0.8088(2) 0.0286(8) Uani 1 1 d . . .
C38 C 1.0715(17) 0.5897(10) 0.8408(11) 0.029(3) Uani 0.512(6) 1 d P B 1
H38 H 1.0553 0.6184 0.8543 0.035 Uiso 0.512(6) 1 calc PR B 1
C38A C 1.0958(18) 0.5883(10) 0.8615(13) 0.029(3) Uani 0.488(6) 1 d P B 2
H38A H 1.0937 0.6153 0.8871 0.035 Uiso 0.488(6) 1 calc PR B 2
C39 C 1.0164(8) 0.5521(5) 0.8541(6) 0.0326(19) Uani 0.512(6) 1 d PU B 1
C39A C 1.0469(8) 0.5505(5) 0.8760(7) 0.0326(19) Uani 0.488(6) 1 d P B 2
C40 C 1.0343(16) 0.5092(10) 0.8263(14) 0.027(3) Uani 0.512(6) 1 d PU B 1
C40A C 1.0549(17) 0.5080(11) 0.8403(14) 0.027(3) Uani 0.488(6) 1 d PU B 2
C41 C 0.9782(10) 0.4717(7) 0.8398(9) 0.034(2) Uani 0.512(6) 1 d PU B 1
H41 H 0.9916 0.4429 0.8250 0.041 Uiso 0.512(6) 1 calc PR B 1
C41A C 1.0032(11) 0.4700(7) 0.8563(10) 0.034(2) Uani 0.488(6) 1 d P B 2
H41A H 1.0072 0.4424 0.8331 0.041 Uiso 0.488(6) 1 calc PR B 2
C42 C 0.9059(8) 0.4772(4) 0.8736(6) 0.0462(18) Uani 0.512(6) 1 d PU B 1
H42 H 0.8697 0.4523 0.8812 0.055 Uiso 0.512(6) 1 calc PR B 1
C42A C 0.9475(8) 0.4735(4) 0.9055(6) 0.0462(18) Uani 0.488(6) 1 d PU B 2
H42A H 0.9127 0.4484 0.9145 0.055 Uiso 0.488(6) 1 calc PR B 2
C43 C 0.8853(8) 0.5200(3) 0.8972(6) 0.0535(18) Uani 0.512(6) 1 d PU B 1
H43 H 0.8337 0.5236 0.9186 0.064 Uiso 0.512(6) 1 calc PR B 1
C43A C 0.9423(8) 0.5143(4) 0.9425(7) 0.0535(18) Uani 0.488(6) 1 d PU B 2
H43A H 0.9063 0.5159 0.9774 0.064 Uiso 0.488(6) 1 calc PR B 2
C44 C 0.9395(8) 0.5561(3) 0.8894(6) 0.0486(18) Uani 0.512(6) 1 d PU B 1
H44 H 0.9265 0.5841 0.9073 0.058 Uiso 0.512(6) 1 calc PR B 1
C44A C 0.9899(8) 0.5519(4) 0.9276(6) 0.0486(18) Uani 0.488(6) 1 d PU B 2
H44A H 0.9846 0.5790 0.9519 0.058 Uiso 0.488(6) 1 calc PR B 2
C45 C 0.8706(3) 0.33553(12) 0.6606(2) 0.0282(8) Uani 1 1 d . . .
C46 C 1.1978(3) 0.62774(12) 0.7916(2) 0.0305(9) Uani 1 1 d . B .
C47 C 0.6303(3) 0.32545(12) 0.8108(2) 0.0297(8) Uani 1 1 d . . .
C48 C 0.6601(3) 0.36928(12) 0.7938(2) 0.0315(9) Uani 1 1 d . . .
C49 C 0.6052(3) 0.40739(12) 0.7975(2) 0.0295(8) Uani 1 1 d . . .
C50 C 0.5179(3) 0.40251(13) 0.8204(2) 0.0346(9) Uani 1 1 d . . .
C51 C 0.4867(3) 0.35855(14) 0.8366(2) 0.0372(10) Uani 1 1 d . . .
C52 C 0.5454(3) 0.32113(14) 0.8320(2) 0.0370(10) Uani 1 1 d . . .
H52 H 0.5263 0.2926 0.8436 0.044 Uiso 1 1 calc R . .
C53 C 0.3986(4) 0.35427(16) 0.8580(3) 0.0552(14) Uani 1 1 d . . .
H53 H 0.3785 0.3257 0.8689 0.066 Uiso 1 1 calc R . .
C54 C 0.3429(4) 0.39078(18) 0.8629(3) 0.0626(15) Uani 1 1 d . . .
H54 H 0.2843 0.3872 0.8755 0.075 Uiso 1 1 calc R . .
C55 C 0.3741(4) 0.43378(17) 0.8487(3) 0.0530(13) Uani 1 1 d . . .
H55 H 0.3367 0.4589 0.8534 0.064 Uiso 1 1 calc R . .
C56 C 0.4582(3) 0.43967(15) 0.8281(3) 0.0411(10) Uani 1 1 d . . .
H56 H 0.4770 0.4688 0.8188 0.049 Uiso 1 1 calc R . .
C57 C 0.6370(3) 0.45319(12) 0.7754(2) 0.0333(9) Uani 1 1 d . . .
H57A H 0.6992 0.4496 0.7637 0.040 Uiso 1 1 calc R . .
H57B H 0.6487 0.4733 0.8188 0.040 Uiso 1 1 calc R . .
C58 C 0.5625(3) 0.47521(12) 0.7077(2) 0.0291(8) Uani 1 1 d . . .
C59 C 0.5211(3) 0.51652(12) 0.7157(2) 0.0291(8) Uani 1 1 d . . .
C60 C 0.4480(3) 0.53725(12) 0.6542(2) 0.0307(9) Uani 1 1 d . . .
C61 C 0.4175(3) 0.51493(14) 0.5861(2) 0.0374(10) Uani 1 1 d . . .
H61 H 0.3697 0.5282 0.5459 0.045 Uiso 1 1 calc R . .
C62 C 0.4562(3) 0.47243(13) 0.5749(2) 0.0363(9) Uani 1 1 d . . .
C63 C 0.5325(3) 0.45341(12) 0.6356(2) 0.0335(9) Uani 1 1 d . . .
C64 C 0.5778(3) 0.41293(13) 0.6197(3) 0.0416(10) Uani 1 1 d . . .
H64 H 0.6314 0.4007 0.6566 0.050 Uiso 1 1 calc R . .
C65 C 0.5434(4) 0.39204(15) 0.5508(3) 0.0519(13) Uani 1 1 d . . .
H65 H 0.5739 0.3656 0.5419 0.062 Uiso 1 1 calc R . .
C66 C 0.4636(4) 0.40926(16) 0.4934(3) 0.0572(14) Uani 1 1 d . . .
H66 H 0.4386 0.3934 0.4481 0.069 Uiso 1 1 calc R . .
C67 C 0.4225(4) 0.44940(16) 0.5042(3) 0.0513(12) Uani 1 1 d . . .
H67 H 0.3719 0.4618 0.4650 0.062 Uiso 1 1 calc R . .
C68 C 0.6854(3) 0.28386(12) 0.8014(2) 0.0287(8) Uani 1 1 d . . .
C69 C 0.4055(3) 0.58238(12) 0.6627(2) 0.0314(9) Uani 1 1 d . . .
C70 C 1.0544(3) 0.25001(16) 0.6701(3) 0.0468(11) Uani 1 1 d . . .
H70 H 1.0617 0.2805 0.6833 0.056 Uiso 1 1 calc R . .
C71 C 1.2297(4) 0.2494(2) 0.6848(4) 0.0762(18) Uani 1 1 d . . .
H71A H 1.2244 0.2807 0.6965 0.114 Uiso 1 1 calc R . .
H71B H 1.2556 0.2468 0.6421 0.114 Uiso 1 1 calc R . .
H71C H 1.2734 0.2344 0.7280 0.114 Uiso 1 1 calc R . .
C72 C 1.1258(5) 0.1812(2) 0.6452(5) 0.103(3) Uani 1 1 d . . .
H72A H 1.0597 0.1707 0.6390 0.155 Uiso 1 1 calc R . .
H72B H 1.1715 0.1640 0.6844 0.155 Uiso 1 1 calc R . .
H72C H 1.1417 0.1776 0.5981 0.155 Uiso 1 1 calc R . .
C73 C 0.8095(13) 0.1894(4) 0.5168(9) 0.107(5) Uani 0.50 1 d PDU . .
C74 C 0.8826(11) 0.1376(5) 0.4454(9) 0.101(5) Uani 0.50 1 d PU . .
C75 C 0.9280(10) 0.2141(5) 0.4640(8) 0.081(4) Uani 0.50 1 d PU . .
C76 C 0.3081(4) 0.3940(2) 0.2932(3) 0.0671(16) Uani 1 1 d . . .
H76 H 0.3477 0.4124 0.2732 0.080 Uiso 1 1 calc R . .
C77 C 0.1670(6) 0.3879(3) 0.3389(5) 0.120(3) Uani 1 1 d U . .
H77A H 0.1808 0.3562 0.3366 0.179 Uiso 1 1 calc R . .
H77B H 0.0997 0.3938 0.3100 0.179 Uiso 1 1 calc R . .
H77C H 0.1768 0.3966 0.3909 0.179 Uiso 1 1 calc R . .
C78 C 0.2103(5) 0.4611(2) 0.2990(5) 0.102(2) Uani 1 1 d . . .
H78A H 0.2530 0.4773 0.3413 0.153 Uiso 1 1 calc R . .
H78B H 0.1426 0.4663 0.2971 0.153 Uiso 1 1 calc R . .
H78C H 0.2211 0.4715 0.2526 0.153 Uiso 1 1 calc R . .
C79 C 0.3536(12) 0.6174(4) 0.9875(9) 0.212(6) Uiso 1 1 d D . .
C80 C 0.4296(8) 0.5671(4) 0.9361(7) 0.185(5) Uiso 1 1 d D . .
H80A H 0.3968 0.5600 0.8837 0.278 Uiso 1 1 calc R A .
H80B H 0.4721 0.5424 0.9591 0.278 Uiso 1 1 calc R . .
H80C H 0.4682 0.5940 0.9388 0.278 Uiso 1 1 calc R . .
C81 C 0.3024(7) 0.5408(3) 0.9988(5) 0.136(3) Uiso 1 1 d D . .
H81A H 0.2647 0.5550 1.0283 0.204 Uiso 1 1 calc R A .
H81B H 0.3458 0.5186 1.0293 0.204 Uiso 1 1 calc R . .
H81C H 0.2583 0.5265 0.9550 0.204 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 Eu2 4.3816(3) . ?
Eu1 O1 2.351(3) . ?
Eu1 O6 2.397(3) 4_465 ?
Eu1 O7 2.510(2) . ?
Eu1 O8 2.472(3) . ?
Eu1 O12 2.355(3) 2_746 ?
Eu1 O13 2.386(3) . ?
Eu1 O21 2.384(3) . ?
Eu1 O22 2.499(3) . ?
Eu1 C23 3.174(4) 4_465 ?
Eu1 C45 2.877(4) . ?
Eu2 O2 2.375(3) . ?
Eu2 O5 2.338(3) 4_465 ?
Eu2 O11 2.379(3) 2_746 ?
Eu2 O14 2.334(3) . ?
Eu2 O17 2.518(3) 2_646 ?
Eu2 O18 2.431(3) 2_646 ?
Eu2 O19 2.485(3) . ?
Eu2 O20 2.468(3) . ?
Eu2 C69 2.855(4) 2_646 ?
O1 C22 1.273(5) . ?
O2 C22 1.252(5) . ?
O3 H3 0.8200 . ?
O3 C2 1.365(5) . ?
O4 H4 0.8200 . ?
O4 C13 1.363(4) . ?
O5 Eu2 2.338(3) 4_666 ?
O5 C23 1.251(5) . ?
O6 Eu1 2.397(3) 4_666 ?
O6 C23 1.259(5) . ?
O7 C45 1.277(5) . ?
O8 C45 1.264(4) . ?
O9 H9 0.8200 . ?
O9 C25 1.356(5) . ?
O10 H10 0.8200 . ?
O10 C36 1.352(5) . ?
O11 Eu2 2.379(3) 2_756 ?
O11 C46 1.267(5) . ?
O12 Eu1 2.355(3) 2_756 ?
O12 C46 1.253(4) . ?
O13 C68 1.265(5) . ?
O14 C68 1.253(4) . ?
O15 H15 0.8200 . ?
O15 C48 1.367(4) . ?
O16 H16 0.8200 . ?
O16 C59 1.369(5) . ?
O17 Eu2 2.518(3) 2_656 ?
O17 C69 1.280(5) . ?
O18 Eu2 2.431(3) 2_656 ?
O18 C69 1.258(5) . ?
O19 H19A 0.8799 . ?
O19 H19B 0.8805 . ?
O20 H20A 0.8632 . ?
O20 H20B 0.8604 . ?
O21 C70 1.237(5) . ?
O22 C73 1.204(9) . ?
O23 C76 1.223(7) . ?
O24 C79 1.180(9) . ?
O24A C79 1.148(9) . ?
N1 C70 1.298(5) . ?
N1 C71 1.450(6) . ?
N1 C72 1.443(7) . ?
N2 C76 1.317(7) . ?
N2 C77 1.424(7) . ?
N2 C78 1.445(7) . ?
N3 C79 1.313(9) . ?
N3 C80 1.401(8) . ?
N3 C81 1.411(9) . ?
N4 C73 1.349(18) . ?
N4 C74 1.431(18) . ?
N4 C75 1.301(16) . ?
C1 C2 1.427(5) . ?
C1 C6 1.383(5) . ?
C1 C22 1.501(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.417(5) . ?
C3 C11 1.535(5) . ?
C4 C5 1.439(5) . ?
C4 C7 1.412(5) . ?
C5 C6 1.406(5) . ?
C5 C10 1.410(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.370(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(6) . ?
C9 H9A 0.9300 . ?
C9 C10 1.362(6) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.521(5) . ?
C12 C13 1.381(5) . ?
C12 C17 1.435(5) . ?
C13 C14 1.437(5) . ?
C14 C15 1.360(5) . ?
C14 C23 1.485(5) . ?
C15 H15A 0.9300 . ?
C15 C16 1.404(6) . ?
C16 C17 1.415(6) . ?
C16 C21 1.422(6) . ?
C17 C18 1.419(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(7) . ?
C21 H21 0.9300 . ?
C23 Eu1 3.174(4) 4_666 ?
C24 C25 1.426(5) . ?
C24 C29 1.368(5) . ?
C24 C45 1.483(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.424(6) . ?
C26 C34 1.521(5) . ?
C27 C28 1.421(6) . ?
C27 C30 1.423(5) . ?
C28 C29 1.406(5) . ?
C28 C33 1.413(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.353(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.357(6) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.516(5) . ?
C35 C36 1.386(5) . ?
C35 C40 1.44(3) . ?
C35 C40A 1.40(3) . ?
C36 C37 1.423(5) . ?
C37 C38 1.38(3) . ?
C37 C38A 1.38(3) . ?
C37 C46 1.507(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.42(3) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.38(3) . ?
C39 C40 1.42(3) . ?
C39 C44 1.425(16) . ?
C39A C40A 1.44(3) . ?
C39A C44A 1.414(17) . ?
C40 C41 1.42(3) . ?
C40A C41A 1.42(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.35(2) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.36(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(14) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.398(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.346(13) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.368(14) . ?
C44 H44 0.9300 . ?
C44A H44A 0.9300 . ?
C47 C48 1.425(5) . ?
C47 C52 1.372(5) . ?
C47 C68 1.491(5) . ?
C48 C49 1.381(5) . ?
C49 C50 1.424(5) . ?
C49 C57 1.518(5) . ?
C50 C51 1.431(5) . ?
C50 C56 1.417(5) . ?
C51 C52 1.400(5) . ?
C51 C53 1.417(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.354(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(6) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.522(5) . ?
C58 C59 1.380(5) . ?
C58 C63 1.422(6) . ?
C59 C60 1.427(5) . ?
C60 C61 1.367(6) . ?
C60 C69 1.490(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.409(5) . ?
C62 C63 1.420(6) . ?
C62 C67 1.419(6) . ?
C63 C64 1.427(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.363(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.361(6) . ?
C67 H67 0.9300 . ?
C69 Eu2 2.855(4) 2_656 ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 Eu2 59.97(7) . . ?
O1 Eu1 O6 133.00(10) . 4_465 ?
O1 Eu1 O7 78.58(9) . . ?
O1 Eu1 O8 130.51(9) . . ?
O1 Eu1 O12 75.38(10) . 2_746 ?
O1 Eu1 O13 76.07(10) . . ?
O1 Eu1 O21 80.00(11) . . ?
O1 Eu1 O22 142.12(10) . . ?
O1 Eu1 C23 113.61(10) . 4_465 ?
O1 Eu1 C45 104.85(11) . . ?
O6 Eu1 Eu2 73.70(8) 4_465 . ?
O6 Eu1 O7 124.27(10) 4_465 . ?
O6 Eu1 O8 80.85(10) 4_465 . ?
O6 Eu1 O22 70.35(11) 4_465 . ?
O6 Eu1 C23 20.67(10) 4_465 4_465 ?
O6 Eu1 C45 103.47(11) 4_465 . ?
O7 Eu1 Eu2 121.72(6) . . ?
O7 Eu1 C23 135.89(9) . 4_465 ?
O7 Eu1 C45 26.31(10) . . ?
O8 Eu1 Eu2 139.56(7) . . ?
O8 Eu1 O7 52.22(8) . . ?
O8 Eu1 O22 74.85(9) . . ?
O8 Eu1 C23 100.48(10) . 4_465 ?
O8 Eu1 C45 25.95(10) . . ?
O12 Eu1 Eu2 60.71(7) 2_746 . ?
O12 Eu1 O6 89.44(11) 2_746 4_465 ?
O12 Eu1 O7 146.19(10) 2_746 . ?
O12 Eu1 O8 150.68(9) 2_746 . ?
O12 Eu1 O13 122.04(10) 2_746 . ?
O12 Eu1 O21 82.53(11) 2_746 . ?
O12 Eu1 O22 75.83(10) 2_746 . ?
O12 Eu1 C23 75.32(10) 2_746 4_465 ?
O12 Eu1 C45 160.36(10) 2_746 . ?
O13 Eu1 Eu2 61.33(6) . . ?
O13 Eu1 O6 75.29(10) . 4_465 ?
O13 Eu1 O7 70.74(9) . . ?
O13 Eu1 O8 82.27(9) . . ?
O13 Eu1 O22 141.08(10) . . ?
O13 Eu1 C23 71.75(10) . 4_465 ?
O13 Eu1 C45 76.17(10) . . ?
O21 Eu1 Eu2 130.17(8) . . ?
O21 Eu1 O6 142.64(11) . 4_465 ?
O21 Eu1 O7 71.95(10) . . ?
O21 Eu1 O8 88.55(11) . . ?
O21 Eu1 O13 138.78(11) . . ?
O21 Eu1 O22 72.31(11) . . ?
O21 Eu1 C23 149.39(11) . 4_465 ?
O21 Eu1 C45 78.23(11) . . ?
O22 Eu1 Eu2 122.77(7) . . ?
O22 Eu1 O7 115.21(10) . . ?
O22 Eu1 C23 81.86(11) . 4_465 ?
O22 Eu1 C45 94.41(10) . . ?
C23 Eu1 Eu2 53.68(8) 4_465 . ?
C45 Eu1 Eu2 136.89(7) . . ?
C45 Eu1 C23 120.75(10) . 4_465 ?
O2 Eu2 Eu1 65.35(7) . . ?
O2 Eu2 O11 72.86(11) . 2_746 ?
O2 Eu2 O17 136.13(10) . 2_646 ?
O2 Eu2 O18 97.54(10) . 2_646 ?
O2 Eu2 O19 75.27(10) . . ?
O2 Eu2 O20 144.73(11) . . ?
O2 Eu2 C69 118.35(11) . 2_646 ?
O5 Eu2 Eu1 45.64(9) 4_465 . ?
O5 Eu2 O2 110.76(11) 4_465 . ?
O5 Eu2 O11 74.14(10) 4_465 2_746 ?
O5 Eu2 O17 84.31(10) 4_465 2_646 ?
O5 Eu2 O18 136.01(10) 4_465 2_646 ?
O5 Eu2 O19 142.74(10) 4_465 . ?
O5 Eu2 O20 90.00(12) 4_465 . ?
O5 Eu2 C69 110.61(12) 4_465 2_646 ?
O11 Eu2 Eu1 64.85(7) 2_746 . ?
O11 Eu2 O17 72.40(10) 2_746 2_646 ?
O11 Eu2 O18 83.47(10) 2_746 2_646 ?
O11 Eu2 O19 138.91(10) 2_746 . ?
O11 Eu2 O20 141.98(11) 2_746 . ?
O11 Eu2 C69 76.96(10) 2_746 2_646 ?
O14 Eu2 Eu1 64.31(7) . . ?
O14 Eu2 O2 81.53(10) . . ?
O14 Eu2 O5 74.88(10) . 4_465 ?
O14 Eu2 O11 128.85(10) . 2_746 ?
O14 Eu2 O17 142.01(10) . 2_646 ?
O14 Eu2 O18 144.41(10) . 2_646 ?
O14 Eu2 O19 69.66(9) . . ?
O14 Eu2 O20 76.71(10) . . ?
O14 Eu2 C69 152.97(10) . 2_646 ?
O17 Eu2 Eu1 120.13(7) 2_646 . ?
O17 Eu2 C69 26.63(10) 2_646 2_646 ?
O18 Eu2 Eu1 146.94(7) 2_646 . ?
O18 Eu2 O17 52.62(9) 2_646 2_646 ?
O18 Eu2 O19 75.68(9) 2_646 . ?
O18 Eu2 O20 84.92(10) 2_646 . ?
O18 Eu2 C69 25.99(10) 2_646 2_646 ?
O19 Eu2 Eu1 122.20(6) . . ?
O19 Eu2 O17 117.63(9) . 2_646 ?
O19 Eu2 C69 96.49(10) . 2_646 ?
O20 Eu2 Eu1 125.79(8) . . ?
O20 Eu2 O17 71.79(10) . 2_646 ?
O20 Eu2 O19 71.29(11) . . ?
O20 Eu2 C69 76.85(11) . 2_646 ?
C69 Eu2 Eu1 138.82(8) 2_646 . ?
C22 O1 Eu1 150.3(2) . . ?
C22 O2 Eu2 139.9(3) . . ?
C2 O3 H3 109.5 . . ?
C13 O4 H4 109.5 . . ?
C23 O5 Eu2 170.3(3) . 4_666 ?
C23 O6 Eu1 117.1(2) . 4_666 ?
C45 O7 Eu1 93.1(2) . . ?
C45 O8 Eu1 95.2(2) . . ?
C25 O9 H9 109.5 . . ?
C36 O10 H10 109.5 . . ?
C46 O11 Eu2 139.9(2) . 2_756 ?
C46 O12 Eu1 148.3(3) . 2_756 ?
C68 O13 Eu1 144.8(2) . . ?
C68 O14 Eu2 141.0(3) . . ?
C48 O15 H15 109.5 . . ?
C59 O16 H16 109.5 . . ?
C69 O17 Eu2 91.5(2) . 2_656 ?
C69 O18 Eu2 96.2(2) . 2_656 ?
Eu2 O19 H19A 110.6 . . ?
Eu2 O19 H19B 110.9 . . ?
H19A O19 H19B 108.0 . . ?
Eu2 O20 H20A 109.6 . . ?
Eu2 O20 H20B 110.0 . . ?
H20A O20 H20B 108.9 . . ?
C70 O21 Eu1 143.9(3) . . ?
C73 O22 Eu1 126.2(8) . . ?
C70 N1 C71 122.7(5) . . ?
C70 N1 C72 119.8(4) . . ?
C72 N1 C71 117.4(5) . . ?
C76 N2 C77 121.1(5) . . ?
C76 N2 C78 123.8(5) . . ?
C77 N2 C78 115.1(5) . . ?
C79 N3 C80 108.5(11) . . ?
C79 N3 C81 123.8(11) . . ?
C80 N3 C81 127.7(8) . . ?
C73 N4 C74 122.2(14) . . ?
C75 N4 C73 119.3(14) . . ?
C75 N4 C74 118.4(14) . . ?
C2 C1 C22 121.9(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C22 119.3(3) . . ?
O3 C2 C1 120.0(3) . . ?
O3 C2 C3 118.3(3) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 C11 119.4(3) . . ?
C4 C3 C11 120.9(3) . . ?
C3 C4 C5 119.1(3) . . ?
C7 C4 C3 123.8(3) . . ?
C7 C4 C5 117.2(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C10 121.5(3) . . ?
C10 C5 C4 119.1(3) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C4 C7 H7 119.2 . . ?
C8 C7 C4 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9A 120.2 . . ?
C5 C10 H10A 119.2 . . ?
C9 C10 C5 121.7(4) . . ?
C9 C10 H10A 119.2 . . ?
C3 C11 H11A 108.7 . . ?
C3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C3 114.3(3) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 C17 118.2(3) . . ?
C17 C12 C11 121.0(3) . . ?
O4 C13 C12 118.2(3) . . ?
O4 C13 C14 120.8(3) . . ?
C12 C13 C14 121.0(3) . . ?
C13 C14 C23 120.9(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C23 119.8(4) . . ?
C14 C15 H15A 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 C21 121.4(4) . . ?
C17 C16 C21 119.2(4) . . ?
C16 C17 C12 119.8(3) . . ?
C16 C17 C18 118.5(4) . . ?
C18 C17 C12 121.6(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
O1 C22 C1 117.3(3) . . ?
O2 C22 O1 123.3(4) . . ?
O2 C22 C1 119.4(4) . . ?
O5 C23 Eu1 80.6(3) . 4_666 ?
O5 C23 O6 122.2(4) . . ?
O5 C23 C14 119.5(4) . . ?
O6 C23 C14 118.3(4) . . ?
C14 C23 Eu1 157.9(3) . 4_666 ?
C25 C24 C45 120.9(3) . . ?
C29 C24 C25 119.5(3) . . ?
C29 C24 C45 119.6(3) . . ?
O9 C25 C24 120.3(3) . . ?
O9 C25 C26 118.5(3) . . ?
C26 C25 C24 121.1(4) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 C34 119.0(4) . . ?
C27 C26 C34 122.0(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 C30 116.7(4) . . ?
C30 C27 C26 123.5(4) . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 C33 120.6(4) . . ?
C33 C28 C27 120.1(4) . . ?
C24 C29 C28 121.4(4) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C27 C30 H30 119.2 . . ?
C31 C30 C27 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(5) . . ?
C32 C33 H33 119.6 . . ?
C26 C34 H34A 108.2 . . ?
C26 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C26 116.3(3) . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 C40 120.1(12) . . ?
C36 C35 C40A 117.8(13) . . ?
C40 C35 C34 119.3(12) . . ?
C40A C35 C34 122.0(13) . . ?
O10 C36 C35 117.6(3) . . ?
O10 C36 C37 121.0(3) . . ?
C35 C36 C37 121.3(4) . . ?
C36 C37 C46 121.3(3) . . ?
C38 C37 C36 117.8(12) . . ?
C38 C37 C46 119.6(12) . . ?
C38A C37 C36 119.6(13) . . ?
C38A C37 C46 118.7(13) . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 123(2) . . ?
C39 C38 H38 118.5 . . ?
C37 C38A H38A 120.3 . . ?
C37 C38A C39A 119(2) . . ?
C39A C38A H38A 120.3 . . ?
C38 C39 C44 123.0(16) . . ?
C40 C39 C38 118.3(19) . . ?
C40 C39 C44 118.5(15) . . ?
C38A C39A C40A 121(2) . . ?
C38A C39A C44A 121.3(17) . . ?
C44A C39A C40A 118.1(16) . . ?
C39 C40 C35 119(2) . . ?
C39 C40 C41 118(2) . . ?
C41 C40 C35 123(2) . . ?
C35 C40A C39A 120(2) . . ?
C35 C40A C41A 121(2) . . ?
C41A C40A C39A 119(2) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(19) . . ?
C42 C41 H41 119.3 . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A C40A 121(2) . . ?
C42A C41A H41A 119.6 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(12) . . ?
C43 C42 H42 119.8 . . ?
C41A C42A H42A 119.7 . . ?
C41A C42A C43A 120.7(12) . . ?
C43A C42A H42A 119.7 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(9) . . ?
C44 C43 H43 119.7 . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A C42A 120.4(9) . . ?
C44A C43A H43A 119.8 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(10) . . ?
C43 C44 H44 119.4 . . ?
C39A C44A H44A 119.4 . . ?
C43A C44A C39A 121.3(11) . . ?
C43A C44A H44A 119.4 . . ?
O7 C45 Eu1 60.57(18) . . ?
O7 C45 C24 119.6(3) . . ?
O8 C45 Eu1 58.84(18) . . ?
O8 C45 O7 119.2(3) . . ?
O8 C45 C24 121.2(3) . . ?
C24 C45 Eu1 175.4(3) . . ?
O11 C46 C37 117.2(3) . . ?
O12 C46 O11 124.1(4) . . ?
O12 C46 C37 118.7(4) . . ?
C48 C47 C68 121.7(3) . . ?
C52 C47 C48 119.1(3) . . ?
C52 C47 C68 119.1(3) . . ?
O15 C48 C47 119.6(3) . . ?
O15 C48 C49 118.8(3) . . ?
C49 C48 C47 121.6(3) . . ?
C48 C49 C50 118.7(3) . . ?
C48 C49 C57 120.0(3) . . ?
C50 C49 C57 121.3(3) . . ?
C49 C50 C51 120.0(3) . . ?
C56 C50 C49 123.0(4) . . ?
C56 C50 C51 117.0(4) . . ?
C52 C51 C50 118.7(4) . . ?
C52 C51 C53 122.1(4) . . ?
C53 C51 C50 119.3(4) . . ?
C47 C52 C51 121.8(4) . . ?
C47 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C51 C53 H53 119.3 . . ?
C54 C53 C51 121.5(4) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C50 C56 H56 119.2 . . ?
C55 C56 C50 121.5(4) . . ?
C55 C56 H56 119.2 . . ?
C49 C57 H57A 108.7 . . ?
C49 C57 H57B 108.7 . . ?
C49 C57 C58 114.3(3) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 C63 118.7(4) . . ?
C63 C58 C57 121.0(3) . . ?
O16 C59 C58 118.7(3) . . ?
O16 C59 C60 119.6(3) . . ?
C58 C59 C60 121.8(4) . . ?
C59 C60 C69 121.5(4) . . ?
C61 C60 C59 118.6(3) . . ?
C61 C60 C69 119.9(4) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.1(4) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C63 118.4(4) . . ?
C61 C62 C67 121.4(4) . . ?
C67 C62 C63 120.2(4) . . ?
C58 C63 C64 122.8(4) . . ?
C62 C63 C58 120.1(3) . . ?
C62 C63 C64 117.0(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.7(4) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.5(5) . . ?
C67 C66 H66 120.2 . . ?
C62 C67 H67 119.7 . . ?
C66 C67 C62 120.5(5) . . ?
C66 C67 H67 119.7 . . ?
O13 C68 C47 118.1(3) . . ?
O14 C68 O13 124.2(3) . . ?
O14 C68 C47 117.7(3) . . ?
O17 C69 Eu2 61.85(19) . 2_656 ?
O17 C69 C60 119.2(3) . . ?
O18 C69 Eu2 57.84(19) . 2_656 ?
O18 C69 O17 119.7(3) . . ?
O18 C69 C60 121.1(4) . . ?
C60 C69 Eu2 177.7(3) . 2_656 ?
O21 C70 N1 125.4(5) . . ?
O21 C70 H70 117.3 . . ?
N1 C70 H70 117.3 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
N1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O22 C73 N4 131.7(17) . . ?
O23 C76 N2 126.0(5) . . ?
O23 C76 H76 117.0 . . ?
N2 C76 H76 117.0 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O24 C79 N3 124.6(14) . . ?
O24A C79 O24 84.9(14) . . ?
O24A C79 N3 144.7(16) . . ?
N3 C80 H80A 109.5 . . ?
N3 C80 H80B 109.5 . . ?
N3 C80 H80C 109.4 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N3 C81 H81A 109.5 . . ?
N3 C81 H81B 109.5 . . ?
N3 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 Eu2 O2 C22 1.4(4) . . . . ?
Eu1 Eu2 O14 C68 16.4(4) . . . . ?
Eu1 O1 C22 O2 -18.2(8) . . . . ?
Eu1 O1 C22 C1 162.1(4) . . . . ?
Eu1 O6 C23 O5 -11.1(5) 4_666 . . . ?
Eu1 O6 C23 C14 166.4(3) 4_666 . . . ?
Eu1 O7 C45 O8 4.6(4) . . . . ?
Eu1 O7 C45 C24 -174.8(3) . . . . ?
Eu1 O8 C45 O7 -4.6(4) . . . . ?
Eu1 O8 C45 C24 174.7(3) . . . . ?
Eu1 O12 C46 O11 24.1(8) 2_756 . . . ?
Eu1 O12 C46 C37 -155.1(4) 2_756 . . . ?
Eu1 O13 C68 O14 27.0(7) . . . . ?
Eu1 O13 C68 C47 -152.5(3) . . . . ?
Eu1 O21 C70 N1 161.5(4) . . . . ?
Eu1 O22 C73 N4 -117.6(16) . . . . ?
Eu2 Eu1 O1 C22 14.5(5) . . . . ?
Eu2 Eu1 O7 C45 -133.3(2) . . . . ?
Eu2 Eu1 O8 C45 99.3(2) . . . . ?
Eu2 Eu1 O13 C68 -12.5(4) . . . . ?
Eu2 Eu1 O21 C70 -108.6(6) . . . . ?
Eu2 Eu1 O22 C73 -65.7(12) . . . . ?
Eu2 Eu1 C45 O7 64.9(3) . . . . ?
Eu2 Eu1 C45 O8 -110.5(2) . . . . ?
Eu2 O2 C22 O1 4.5(7) . . . . ?
Eu2 O2 C22 C1 -175.8(3) . . . . ?
Eu2 O11 C46 O12 -10.0(7) 2_756 . . . ?
Eu2 O11 C46 C37 169.2(3) 2_756 . . . ?
Eu2 O14 C68 O13 -29.6(7) . . . . ?
Eu2 O14 C68 C47 149.9(3) . . . . ?
Eu2 O17 C69 O18 -1.3(4) 2_656 . . . ?
Eu2 O17 C69 C60 177.6(3) 2_656 . . . ?
Eu2 O18 C69 O17 1.3(4) 2_656 . . . ?
Eu2 O18 C69 C60 -177.6(3) 2_656 . . . ?
O1 Eu1 Eu2 O2 -3.77(12) . . . . ?
O1 Eu1 Eu2 O5 -177.67(13) . . . 4_465 ?
O1 Eu1 Eu2 O11 -85.56(12) . . . 2_746 ?
O1 Eu1 Eu2 O14 88.58(12) . . . . ?
O1 Eu1 Eu2 O17 -134.37(11) . . . 2_646 ?
O1 Eu1 Eu2 O18 -67.64(15) . . . 2_646 ?
O1 Eu1 Eu2 O19 47.93(12) . . . . ?
O1 Eu1 Eu2 O20 137.17(13) . . . . ?
O1 Eu1 Eu2 C69 -109.37(15) . . . 2_646 ?
O1 Eu1 O7 C45 -176.8(2) . . . . ?
O1 Eu1 O8 C45 10.0(3) . . . . ?
O1 Eu1 O13 C68 -75.6(4) . . . . ?
O1 Eu1 O21 C70 -73.1(6) . . . . ?
O1 Eu1 O22 C73 16.1(12) . . . . ?
O1 Eu1 C45 O7 3.2(2) . . . . ?
O1 Eu1 C45 O8 -172.2(2) . . . . ?
O2 Eu2 O14 C68 83.0(4) . . . . ?
O3 C2 C3 C4 -176.3(4) . . . . ?
O3 C2 C3 C11 0.0(6) . . . . ?
O4 C13 C14 C15 174.4(4) . . . . ?
O4 C13 C14 C23 -3.0(6) . . . . ?
O5 Eu2 O2 C22 6.1(5) 4_465 . . . ?
O5 Eu2 O14 C68 -31.3(4) 4_465 . . . ?
O6 Eu1 Eu2 O2 -175.59(11) 4_465 . . . ?
O6 Eu1 Eu2 O5 10.51(13) 4_465 . . 4_465 ?
O6 Eu1 Eu2 O11 102.62(12) 4_465 . . 2_746 ?
O6 Eu1 Eu2 O14 -83.24(11) 4_465 . . . ?
O6 Eu1 Eu2 O17 53.81(11) 4_465 . . 2_646 ?
O6 Eu1 Eu2 O18 120.54(14) 4_465 . . 2_646 ?
O6 Eu1 Eu2 O19 -123.89(11) 4_465 . . . ?
O6 Eu1 Eu2 O20 -34.65(13) 4_465 . . . ?
O6 Eu1 Eu2 C69 78.81(14) 4_465 . . 2_646 ?
O6 Eu1 O1 C22 25.2(6) 4_465 . . . ?
O6 Eu1 O7 C45 -42.1(3) 4_465 . . . ?
O6 Eu1 O8 C45 150.4(2) 4_465 . . . ?
O6 Eu1 O13 C68 66.7(4) 4_465 . . . ?
O6 Eu1 O21 C70 131.4(5) 4_465 . . . ?
O6 Eu1 O22 C73 -119.9(12) 4_465 . . . ?
O6 Eu1 C45 O7 145.3(2) 4_465 . . . ?
O6 Eu1 C45 O8 -30.1(2) 4_465 . . . ?
O7 Eu1 Eu2 O2 -54.99(11) . . . . ?
O7 Eu1 Eu2 O5 131.11(13) . . . 4_465 ?
O7 Eu1 Eu2 O11 -136.79(11) . . . 2_746 ?
O7 Eu1 Eu2 O14 37.35(11) . . . . ?
O7 Eu1 Eu2 O17 174.41(10) . . . 2_646 ?
O7 Eu1 Eu2 O18 -118.87(14) . . . 2_646 ?
O7 Eu1 Eu2 O19 -3.29(11) . . . . ?
O7 Eu1 Eu2 O20 85.95(12) . . . . ?
O7 Eu1 Eu2 C69 -160.59(14) . . . 2_646 ?
O7 Eu1 O1 C22 151.9(6) . . . . ?
O7 Eu1 O8 C45 2.6(2) . . . . ?
O7 Eu1 O13 C68 -158.2(5) . . . . ?
O7 Eu1 O21 C70 8.1(5) . . . . ?
O7 Eu1 O22 C73 120.5(12) . . . . ?
O7 Eu1 C45 O8 -175.4(4) . . . . ?
O8 Eu1 Eu2 O2 -122.35(12) . . . . ?
O8 Eu1 Eu2 O5 63.76(14) . . . 4_465 ?
O8 Eu1 Eu2 O11 155.86(13) . . . 2_746 ?
O8 Eu1 Eu2 O14 -30.00(12) . . . . ?
O8 Eu1 Eu2 O17 107.06(12) . . . 2_646 ?
O8 Eu1 Eu2 O18 173.78(15) . . . 2_646 ?
O8 Eu1 Eu2 O19 -70.64(12) . . . . ?
O8 Eu1 Eu2 O20 18.60(14) . . . . ?
O8 Eu1 Eu2 C69 132.05(15) . . . 2_646 ?
O8 Eu1 O1 C22 145.9(5) . . . . ?
O8 Eu1 O7 C45 -2.6(2) . . . . ?
O8 Eu1 O13 C68 149.2(4) . . . . ?
O8 Eu1 O21 C70 58.5(6) . . . . ?
O8 Eu1 O22 C73 154.5(12) . . . . ?
O8 Eu1 C45 O7 175.4(4) . . . . ?
O9 C25 C26 C27 179.7(3) . . . . ?
O9 C25 C26 C34 2.4(5) . . . . ?
O10 C36 C37 C38 170.1(8) . . . . ?
O10 C36 C37 C38A -169.4(8) . . . . ?
O10 C36 C37 C46 3.5(6) . . . . ?
O11 Eu2 O2 C22 71.0(4) 2_746 . . . ?
O11 Eu2 O14 C68 23.2(5) 2_746 . . . ?
O12 Eu1 Eu2 O2 85.65(12) 2_746 . . . ?
O12 Eu1 Eu2 O5 -88.25(13) 2_746 . . 4_465 ?
O12 Eu1 Eu2 O11 3.86(12) 2_746 . . 2_746 ?
O12 Eu1 Eu2 O14 178.00(12) 2_746 . . . ?
O12 Eu1 Eu2 O17 -44.95(11) 2_746 . . 2_646 ?
O12 Eu1 Eu2 O18 21.78(14) 2_746 . . 2_646 ?
O12 Eu1 Eu2 O19 137.35(12) 2_746 . . . ?
O12 Eu1 Eu2 O20 -133.41(13) 2_746 . . . ?
O12 Eu1 Eu2 C69 -19.95(15) 2_746 . . 2_646 ?
O12 Eu1 O1 C22 -49.9(6) 2_746 . . . ?
O12 Eu1 O7 C45 143.0(2) 2_746 . . . ?
O12 Eu1 O8 C45 -137.4(2) 2_746 . . . ?
O12 Eu1 O13 C68 -13.1(5) 2_746 . . . ?
O12 Eu1 O21 C70 -149.5(6) 2_746 . . . ?
O12 Eu1 O22 C73 -25.4(12) 2_746 . . . ?
O12 Eu1 C45 O7 -84.8(4) 2_746 . . . ?
O12 Eu1 C45 O8 99.8(4) 2_746 . . . ?
O13 Eu1 Eu2 O2 -93.73(12) . . . . ?
O13 Eu1 Eu2 O5 92.37(13) . . . 4_465 ?
O13 Eu1 Eu2 O11 -175.52(11) . . . 2_746 ?
O13 Eu1 Eu2 O14 -1.38(11) . . . . ?
O13 Eu1 Eu2 O17 135.67(11) . . . 2_646 ?
O13 Eu1 Eu2 O18 -157.60(14) . . . 2_646 ?
O13 Eu1 Eu2 O19 -42.03(11) . . . . ?
O13 Eu1 Eu2 O20 47.21(13) . . . . ?
O13 Eu1 Eu2 C69 160.67(14) . . . 2_646 ?
O13 Eu1 O1 C22 79.1(6) . . . . ?
O13 Eu1 O7 C45 -97.8(2) . . . . ?
O13 Eu1 O8 C45 74.2(2) . . . . ?
O13 Eu1 O21 C70 -18.0(6) . . . . ?
O13 Eu1 O22 C73 -149.3(12) . . . . ?
O13 Eu1 C45 O7 74.4(2) . . . . ?
O13 Eu1 C45 O8 -100.9(2) . . . . ?
O14 Eu2 O2 C22 -64.2(4) . . . . ?
O15 C48 C49 C50 -178.6(4) . . . . ?
O15 C48 C49 C57 3.0(6) . . . . ?
O16 C59 C60 C61 -177.5(4) . . . . ?
O16 C59 C60 C69 2.9(5) . . . . ?
O17 Eu2 O2 C22 110.0(4) 2_646 . . . ?
O17 Eu2 O14 C68 -90.4(4) 2_646 . . . ?
O18 Eu2 O2 C22 151.8(4) 2_646 . . . ?
O18 Eu2 O14 C68 174.2(4) 2_646 . . . ?
O19 Eu2 O2 C22 -135.2(4) . . . . ?
O19 Eu2 O14 C68 160.4(4) . . . . ?
O20 Eu2 O2 C22 -116.3(4) . . . . ?
O20 Eu2 O14 C68 -124.9(4) . . . . ?
O21 Eu1 Eu2 O2 37.60(13) . . . . ?
O21 Eu1 Eu2 O5 -136.30(14) . . . 4_465 ?
O21 Eu1 Eu2 O11 -44.19(13) . . . 2_746 ?
O21 Eu1 Eu2 O14 129.95(13) . . . . ?
O21 Eu1 Eu2 O17 -93.00(13) . . . 2_646 ?
O21 Eu1 Eu2 O18 -26.28(16) . . . 2_646 ?
O21 Eu1 Eu2 O19 89.30(13) . . . . ?
O21 Eu1 Eu2 O20 178.54(14) . . . . ?
O21 Eu1 Eu2 C69 -68.00(16) . . . 2_646 ?
O21 Eu1 O1 C22 -134.7(6) . . . . ?
O21 Eu1 O7 C45 100.1(2) . . . . ?
O21 Eu1 O8 C45 -65.5(2) . . . . ?
O21 Eu1 O13 C68 -131.9(4) . . . . ?
O21 Eu1 O22 C73 61.2(12) . . . . ?
O21 Eu1 C45 O7 -73.0(2) . . . . ?
O21 Eu1 C45 O8 111.7(2) . . . . ?
O22 Eu1 Eu2 O2 131.63(12) . . . . ?
O22 Eu1 Eu2 O5 -42.26(13) . . . 4_465 ?
O22 Eu1 Eu2 O11 49.84(12) . . . 2_746 ?
O22 Eu1 Eu2 O14 -136.02(12) . . . . ?
O22 Eu1 Eu2 O17 1.04(11) . . . 2_646 ?
O22 Eu1 Eu2 O18 67.76(15) . . . 2_646 ?
O22 Eu1 Eu2 O19 -176.66(11) . . . . ?
O22 Eu1 Eu2 O20 -87.42(13) . . . . ?
O22 Eu1 Eu2 C69 26.03(15) . . . 2_646 ?
O22 Eu1 O1 C22 -91.5(6) . . . . ?
O22 Eu1 O7 C45 40.5(2) . . . . ?
O22 Eu1 O8 C45 -137.6(2) . . . . ?
O22 Eu1 O13 C68 95.2(5) . . . . ?
O22 Eu1 O21 C70 133.1(6) . . . . ?
O22 Eu1 C45 O7 -143.9(2) . . . . ?
O22 Eu1 C45 O8 40.8(2) . . . . ?
C1 C2 C3 C4 3.8(6) . . . . ?
C1 C2 C3 C11 -179.9(4) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
C2 C1 C22 O1 1.1(6) . . . . ?
C2 C1 C22 O2 -178.6(4) . . . . ?
C2 C3 C4 C5 -5.1(6) . . . . ?
C2 C3 C4 C7 173.1(4) . . . . ?
C2 C3 C11 C12 117.7(4) . . . . ?
C3 C4 C5 C6 3.0(5) . . . . ?
C3 C4 C5 C10 -179.7(4) . . . . ?
C3 C4 C7 C8 -179.4(4) . . . . ?
C3 C11 C12 C13 116.7(4) . . . . ?
C3 C11 C12 C17 -66.6(5) . . . . ?
C4 C3 C11 C12 -66.1(5) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C5 C10 C9 -1.1(6) . . . . ?
C4 C7 C8 C9 -0.5(7) . . . . ?
C5 C4 C7 C8 -1.2(6) . . . . ?
C6 C1 C2 O3 179.9(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C1 C22 O1 -177.8(4) . . . . ?
C6 C1 C22 O2 2.5(6) . . . . ?
C6 C5 C10 C9 176.2(4) . . . . ?
C7 C4 C5 C6 -175.4(4) . . . . ?
C7 C4 C5 C10 2.0(5) . . . . ?
C7 C8 C9 C10 1.5(7) . . . . ?
C8 C9 C10 C5 -0.7(7) . . . . ?
C10 C5 C6 C1 -176.7(4) . . . . ?
C11 C3 C4 C5 178.7(3) . . . . ?
C11 C3 C4 C7 -3.1(6) . . . . ?
C11 C12 C13 O4 6.4(5) . . . . ?
C11 C12 C13 C14 -171.2(3) . . . . ?
C11 C12 C17 C16 176.6(3) . . . . ?
C11 C12 C17 C18 -7.6(6) . . . . ?
C12 C13 C14 C15 -8.1(6) . . . . ?
C12 C13 C14 C23 174.5(3) . . . . ?
C12 C17 C18 C19 -173.0(4) . . . . ?
C13 C12 C17 C16 -6.6(5) . . . . ?
C13 C12 C17 C18 169.1(4) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C13 C14 C23 Eu1 41.4(9) . . . 4_666 ?
C13 C14 C23 O5 -165.8(4) . . . . ?
C13 C14 C23 O6 16.6(6) . . . . ?
C14 C15 C16 C17 6.9(6) . . . . ?
C14 C15 C16 C21 -169.9(4) . . . . ?
C15 C14 C23 Eu1 -136.0(6) . . . 4_666 ?
C15 C14 C23 O5 16.8(6) . . . . ?
C15 C14 C23 O6 -160.8(4) . . . . ?
C15 C16 C17 C12 -2.7(6) . . . . ?
C15 C16 C17 C18 -178.6(4) . . . . ?
C15 C16 C21 C20 176.6(4) . . . . ?
C16 C17 C18 C19 2.8(6) . . . . ?
C17 C12 C13 O4 -170.4(3) . . . . ?
C17 C12 C13 C14 12.0(5) . . . . ?
C17 C16 C21 C20 -0.3(7) . . . . ?
C17 C18 C19 C20 -2.0(7) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C19 C20 C21 C16 1.1(8) . . . . ?
C21 C16 C17 C12 174.2(4) . . . . ?
C21 C16 C17 C18 -1.7(6) . . . . ?
C22 C1 C2 O3 0.9(6) . . . . ?
C22 C1 C2 C3 -179.2(4) . . . . ?
C22 C1 C6 C5 177.1(4) . . . . ?
C23 Eu1 Eu2 O2 178.62(12) 4_465 . . . ?
C23 Eu1 Eu2 O5 4.72(13) 4_465 . . 4_465 ?
C23 Eu1 Eu2 O11 96.83(12) 4_465 . . 2_746 ?
C23 Eu1 Eu2 O14 -89.03(12) 4_465 . . . ?
C23 Eu1 Eu2 O17 48.02(11) 4_465 . . 2_646 ?
C23 Eu1 Eu2 O18 114.75(15) 4_465 . . 2_646 ?
C23 Eu1 Eu2 O19 -129.68(12) 4_465 . . . ?
C23 Eu1 Eu2 O20 -40.44(13) 4_465 . . . ?
C23 Eu1 Eu2 C69 73.02(15) 4_465 . . 2_646 ?
C23 Eu1 O1 C22 16.6(6) 4_465 . . . ?
C23 Eu1 O7 C45 -64.6(3) 4_465 . . . ?
C23 Eu1 O8 C45 143.9(2) 4_465 . . . ?
C23 Eu1 O13 C68 45.5(4) 4_465 . . . ?
C23 Eu1 O21 C70 166.9(5) 4_465 . . . ?
C23 Eu1 O22 C73 -102.2(12) 4_465 . . . ?
C23 Eu1 C45 O7 133.0(2) 4_465 . . . ?
C23 Eu1 C45 O8 -42.4(3) 4_465 . . . ?
C23 C14 C15 C16 175.7(4) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C24 C25 C26 C34 -176.4(3) . . . . ?
C25 C24 C29 C28 -1.5(6) . . . . ?
C25 C24 C45 O7 4.2(5) . . . . ?
C25 C24 C45 O8 -175.1(3) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C25 C26 C27 C30 179.4(4) . . . . ?
C25 C26 C34 C35 -122.2(4) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C26 C27 C28 C33 -178.6(4) . . . . ?
C26 C27 C30 C31 -178.5(4) . . . . ?
C26 C34 C35 C36 -118.8(4) . . . . ?
C26 C34 C35 C40 52.3(11) . . . . ?
C26 C34 C35 C40A 67.3(11) . . . . ?
C27 C26 C34 C35 60.6(5) . . . . ?
C27 C28 C29 C24 1.0(6) . . . . ?
C27 C28 C33 C32 -4.0(7) . . . . ?
C27 C30 C31 C32 -1.9(7) . . . . ?
C28 C27 C30 C31 2.2(6) . . . . ?
C29 C24 C25 O9 -178.3(4) . . . . ?
C29 C24 C25 C26 0.5(6) . . . . ?
C29 C24 C45 O7 -176.1(4) . . . . ?
C29 C24 C45 O8 4.5(6) . . . . ?
C29 C28 C33 C32 176.9(4) . . . . ?
C30 C27 C28 C29 179.8(4) . . . . ?
C30 C27 C28 C33 0.7(6) . . . . ?
C30 C31 C32 C33 -1.5(7) . . . . ?
C31 C32 C33 C28 4.4(7) . . . . ?
C33 C28 C29 C24 -179.9(4) . . . . ?
C34 C26 C27 C28 175.8(3) . . . . ?
C34 C26 C27 C30 -3.5(6) . . . . ?
C34 C35 C36 O10 -3.6(6) . . . . ?
C34 C35 C36 C37 173.4(4) . . . . ?
C34 C35 C40 C39 -170.8(10) . . . . ?
C34 C35 C40 C41 11(2) . . . . ?
C34 C35 C40A C39A -179.0(10) . . . . ?
C34 C35 C40A C41A -2(2) . . . . ?
C35 C36 C37 C38 -6.8(9) . . . . ?
C35 C36 C37 C38A 13.7(9) . . . . ?
C35 C36 C37 C46 -173.4(4) . . . . ?
C35 C40 C41 C42 -177.4(13) . . . . ?
C35 C40A C41A C42A -177.5(13) . . . . ?
C36 C35 C40 C39 0.2(19) . . . . ?
C36 C35 C40 C41 -178.4(12) . . . . ?
C36 C35 C40A C39A 7(2) . . . . ?
C36 C35 C40A C41A -176.3(12) . . . . ?
C36 C37 C38 C39 8.9(15) . . . . ?
C36 C37 C38A C39A -9.1(16) . . . . ?
C36 C37 C46 O11 5.2(6) . . . . ?
C36 C37 C46 O12 -175.6(4) . . . . ?
C37 C38 C39 C40 -6.4(18) . . . . ?
C37 C38 C39 C44 178.0(10) . . . . ?
C37 C38A C39A C40A 4(2) . . . . ?
C37 C38A C39A C44A -177.8(10) . . . . ?
C38 C37 C38A C39A 80(7) . . . . ?
C38 C37 C46 O11 -161.2(7) . . . . ?
C38 C37 C46 O12 18.1(8) . . . . ?
C38 C39 C40 C35 2(2) . . . . ?
C38 C39 C40 C41 -179.8(13) . . . . ?
C38 C39 C44 C43 176.3(11) . . . . ?
C38A C37 C38 C39 -92(8) . . . . ?
C38A C37 C46 O11 178.1(8) . . . . ?
C38A C37 C46 O12 -2.6(9) . . . . ?
C38A C39A C40A C35 -3(2) . . . . ?
C38A C39A C40A C41A -179.7(14) . . . . ?
C38A C39A C44A C43A -179.3(12) . . . . ?
C39 C40 C41 C42 4(2) . . . . ?
C39A C40A C41A C42A -1(2) . . . . ?
C40 C35 C36 O10 -174.6(10) . . . . ?
C40 C35 C36 C37 2.4(11) . . . . ?
C40 C35 C40A C39A -97(11) . . . . ?
C40 C35 C40A C41A 80(11) . . . . ?
C40 C39 C44 C43 0.7(17) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C40A C35 C36 O10 170.6(10) . . . . ?
C40A C35 C36 C37 -12.4(11) . . . . ?
C40A C35 C40 C39 84(11) . . . . ?
C40A C35 C40 C41 -95(11) . . . . ?
C40A C39A C44A C43A -1.0(18) . . . . ?
C40A C41A C42A C43A -2(2) . . . . ?
C41 C42 C43 C44 -2.6(17) . . . . ?
C41A C42A C43A C44A 2.6(18) . . . . ?
C42 C43 C44 C39 2.6(17) . . . . ?
C42A C43A C44A C39A -1.3(17) . . . . ?
C44 C39 C40 C35 177.4(11) . . . . ?
C44 C39 C40 C41 -4(2) . . . . ?
C44A C39A C40A C35 178.8(12) . . . . ?
C44A C39A C40A C41A 2(2) . . . . ?
C45 Eu1 Eu2 O2 -83.15(14) . . . . ?
C45 Eu1 Eu2 O5 102.96(15) . . . 4_465 ?
C45 Eu1 Eu2 O11 -164.94(14) . . . 2_746 ?
C45 Eu1 Eu2 O14 9.20(14) . . . . ?
C45 Eu1 Eu2 O17 146.25(14) . . . 2_646 ?
C45 Eu1 Eu2 O18 -147.02(17) . . . 2_646 ?
C45 Eu1 Eu2 O19 -31.44(14) . . . . ?
C45 Eu1 Eu2 O20 57.79(15) . . . . ?
C45 Eu1 Eu2 C69 171.25(16) . . . 2_646 ?
C45 Eu1 O1 C22 150.4(5) . . . . ?
C45 Eu1 O13 C68 174.9(5) . . . . ?
C45 Eu1 O21 C70 34.5(6) . . . . ?
C45 Eu1 O22 C73 137.3(12) . . . . ?
C45 C24 C25 O9 1.4(5) . . . . ?
C45 C24 C25 C26 -179.8(3) . . . . ?
C45 C24 C29 C28 178.8(4) . . . . ?
C46 C37 C38 C39 175.7(9) . . . . ?
C46 C37 C38A C39A 177.9(9) . . . . ?
C47 C48 C49 C50 1.2(6) . . . . ?
C47 C48 C49 C57 -177.3(4) . . . . ?
C48 C47 C52 C51 0.6(6) . . . . ?
C48 C47 C68 O13 -19.6(6) . . . . ?
C48 C47 C68 O14 160.8(4) . . . . ?
C48 C49 C50 C51 -2.0(6) . . . . ?
C48 C49 C50 C56 178.1(4) . . . . ?
C48 C49 C57 C58 117.8(4) . . . . ?
C49 C50 C51 C52 2.1(6) . . . . ?
C49 C50 C51 C53 -178.9(4) . . . . ?
C49 C50 C56 C55 178.7(5) . . . . ?
C49 C57 C58 C59 119.3(4) . . . . ?
C49 C57 C58 C63 -59.5(5) . . . . ?
C50 C49 C57 C58 -60.7(5) . . . . ?
C50 C51 C52 C47 -1.4(7) . . . . ?
C50 C51 C53 C54 0.5(8) . . . . ?
C51 C50 C56 C55 -1.2(7) . . . . ?
C51 C53 C54 C55 -1.9(9) . . . . ?
C52 C47 C48 O15 179.3(4) . . . . ?
C52 C47 C48 C49 -0.5(6) . . . . ?
C52 C47 C68 O13 156.3(4) . . . . ?
C52 C47 C68 O14 -23.2(6) . . . . ?
C52 C51 C53 C54 179.4(5) . . . . ?
C53 C51 C52 C47 179.6(5) . . . . ?
C53 C54 C55 C56 1.7(9) . . . . ?
C54 C55 C56 C50 -0.2(8) . . . . ?
C56 C50 C51 C52 -178.0(4) . . . . ?
C56 C50 C51 C53 1.0(6) . . . . ?
C57 C49 C50 C51 176.4(4) . . . . ?
C57 C49 C50 C56 -3.4(6) . . . . ?
C57 C58 C59 O16 1.2(5) . . . . ?
C57 C58 C59 C60 -177.4(3) . . . . ?
C57 C58 C63 C62 174.2(3) . . . . ?
C57 C58 C63 C64 -7.5(6) . . . . ?
C58 C59 C60 C61 1.1(6) . . . . ?
C58 C59 C60 C69 -178.5(3) . . . . ?
C58 C63 C64 C65 176.7(4) . . . . ?
C59 C58 C63 C62 -4.6(5) . . . . ?
C59 C58 C63 C64 173.7(4) . . . . ?
C59 C60 C61 C62 -0.3(6) . . . . ?
C59 C60 C69 O17 3.7(6) . . . . ?
C59 C60 C69 O18 -177.4(4) . . . . ?
C60 C61 C62 C63 -2.9(6) . . . . ?
C60 C61 C62 C67 178.9(4) . . . . ?
C61 C60 C69 O17 -175.9(4) . . . . ?
C61 C60 C69 O18 3.0(6) . . . . ?
C61 C62 C63 C58 5.4(6) . . . . ?
C61 C62 C63 C64 -173.1(4) . . . . ?
C61 C62 C67 C66 177.3(5) . . . . ?
C62 C63 C64 C65 -4.8(6) . . . . ?
C63 C58 C59 O16 180.0(3) . . . . ?
C63 C58 C59 C60 1.4(6) . . . . ?
C63 C62 C67 C66 -0.8(7) . . . . ?
C63 C64 C65 C66 0.3(7) . . . . ?
C64 C65 C66 C67 4.2(8) . . . . ?
C65 C66 C67 C62 -3.8(8) . . . . ?
C67 C62 C63 C58 -176.5(4) . . . . ?
C67 C62 C63 C64 5.1(6) . . . . ?
C68 C47 C48 O15 -4.8(6) . . . . ?
C68 C47 C48 C49 175.5(4) . . . . ?
C68 C47 C52 C51 -175.4(4) . . . . ?
C69 Eu2 O2 C22 135.3(4) 2_646 . . . ?
C69 Eu2 O14 C68 -137.1(4) 2_646 . . . ?
C69 C60 C61 C62 179.3(4) . . . . ?
C71 N1 C70 O21 -176.9(5) . . . . ?
C72 N1 C70 O21 0.7(8) . . . . ?
C74 N4 C73 O22 -172.8(14) . . . . ?
C75 N4 C73 O22 9(3) . . . . ?
C77 N2 C76 O23 0.1(10) . . . . ?
C78 N2 C76 O23 176.3(6) . . . . ?
C80 N3 C79 O24 162.4(16) . . . . ?
C80 N3 C79 O24A 21(4) . . . . ?
C81 N3 C79 O24 -19(2) . . . . ?
C81 N3 C79 O24A -160(3) . . . . ?

_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_Gd-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024569'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C73.5 H53 Gd2 N1.5 O22, 2(C3 H7 N O)'
_chemical_formula_sum            'C79.50 H71.5 Gd2 N3.50 O24'
_chemical_formula_weight         1774.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H60N6O8P2F9Eu1
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.11880(17)
_cell_length_b                   29.5116(3)
_cell_length_c                   18.3851(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0169(14)
_cell_angle_gamma                90.00
_cell_volume                     7325.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14766
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2508
_cell_measurement_theta_min      2.9737
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.80910
_exptl_absorpt_correction_T_min  0.75815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3554
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32372
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   72.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  178.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   92.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   19.0000   90.0000 232

#__ type_ start__ end____ width___ exp.time_
  3 omega   21.00   92.00   0.5000   43.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   37.0000  150.0000 142
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0141169000
_diffrn_orient_matrix_UB_12      -0.0128980000
_diffrn_orient_matrix_UB_13      -0.0340045000
_diffrn_orient_matrix_UB_21      -0.0469581000
_diffrn_orient_matrix_UB_22      0.0107795000
_diffrn_orient_matrix_UB_23      -0.0106067000
_diffrn_orient_matrix_UB_31      0.0189034000
_diffrn_orient_matrix_UB_32      0.0171772000
_diffrn_orient_matrix_UB_33      -0.0189290000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12998
_reflns_number_total             15835
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         15835
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0311P)²+7.6762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Gd1 Gd 0.813186(11) 0.243607(5) 0.177805(10) 0.02129(5) Uani 1 1 d . . .
Gd2 Gd 0.673119(12) 0.170221(5) 0.326131(10) 0.02321(5) Uani 1 1 d . . .
O1 O 0.84562(18) 0.18147(10) 0.37779(17) 0.0435(7) Uani 1 1 d . . .
O1A O 1.6167(2) 0.30398(10) 0.70176(16) 0.0515(8) Uani 1 1 d . . .
O2 O 0.90674(18) 0.22280(9) 0.30073(15) 0.0397(7) Uani 1 1 d . . .
O3 O 1.0907(2) 0.24137(12) 0.33585(16) 0.0525(9) Uani 1 1 d . . .
H3 H 1.0326 0.2403 0.3101 0.079 Uiso 1 1 calc R . .
O4 O 1.48694(18) 0.22784(9) 0.51001(17) 0.0396(7) Uani 1 1 d . . .
H4 H 1.5439 0.2277 0.5383 0.059 Uiso 1 1 calc R . .
O6 O 1.63985(19) 0.25786(10) 0.61466(17) 0.0456(7) Uani 1 1 d . . .
O7 O 0.91334(19) 0.31356(8) 0.22118(15) 0.0349(6) Uani 1 1 d . . .
O8 O 0.79965(19) 0.31655(8) 0.11089(15) 0.0366(6) Uani 1 1 d . . .
O9 O 1.0421(2) 0.37644(10) 0.26416(17) 0.0411(7) Uani 1 1 d . . .
H9 H 1.015(3) 0.3546(16) 0.262(3) 0.050(15) Uiso 1 1 d . . .
O10 O 1.2261(2) 0.53811(9) 0.2356(2) 0.0572(9) Uani 1 1 d . . .
H10 H 1.2466 0.5631 0.2280 0.086 Uiso 1 1 calc R . .
O11 O 1.2480(2) 0.62390(9) 0.24426(16) 0.0391(7) Uani 1 1 d . . .
O12 O 1.1883(2) 0.66401(8) 0.32316(16) 0.0403(7) Uani 1 1 d . . .
O13 O 0.74102(19) 0.28581(8) 0.25809(16) 0.0365(6) Uani 1 1 d . . .
O14 O 0.6740(2) 0.24877(8) 0.33608(16) 0.0388(7) Uani 1 1 d . . .
O15 O 0.7459(2) 0.37398(9) 0.27311(19) 0.0454(8) Uani 1 1 d . . .
H15 H 0.7630 0.3492 0.2611 0.068 Uiso 1 1 calc R . .
O16 O 0.5501(2) 0.53763(9) 0.28459(15) 0.0389(6) Uani 1 1 d . . .
H16 H 0.5200 0.5616 0.2825 0.058 Uiso 1 1 calc R . .
O17 O 0.43909(19) 0.60431(8) 0.22493(16) 0.0386(6) Uani 1 1 d . . .
O18 O 0.33761(19) 0.59979(9) 0.10884(15) 0.0384(6) Uani 1 1 d . . .
O19 O 0.6962(2) 0.19321(9) 0.45938(15) 0.0391(6) Uani 1 1 d . . .
H19A H 0.6894 0.2252 0.4659 0.059 Uiso 1 1 d R . .
H19B H 0.6498 0.1796 0.4822 0.059 Uiso 1 1 d R . .
O20 O 0.5103(2) 0.18690(11) 0.3423(2) 0.0538(8) Uani 1 1 d . . .
H20A H 0.5159 0.1943 0.3895 0.081 Uiso 1 1 d R . .
H20B H 0.4718 0.1631 0.3308 0.081 Uiso 1 1 d R . .
O21 O 0.9705(2) 0.23278(11) 0.15802(18) 0.0502(8) Uani 1 1 d . . .
O22 O 0.7852(2) 0.22390(10) 0.04172(16) 0.0465(7) Uani 1 1 d D . .
O23 O 0.3321(3) 0.35394(15) 0.8038(3) 0.0809(12) Uani 1 1 d . . .
O24 O 0.7145(9) 0.3650(3) 0.4955(7) 0.173(4) Uiso 0.624(10) 1 d PD A 1
O24A O 0.6378(14) 0.3481(4) 0.5278(11) 0.173(4) Uiso 0.376(10) 1 d PD A 2
N1 N 1.1330(3) 0.22822(14) 0.1658(2) 0.0488(9) Uani 1 1 d . . .
N2 N 0.8698(8) 0.1798(4) -0.0220(6) 0.093(3) Uani 0.50 1 d PDU . .
N3 N 0.2317(3) 0.41282(15) 0.8078(3) 0.0631(12) Uani 1 1 d . . .
N4 N 0.6401(5) 0.4273(3) 0.5250(4) 0.125(2) Uiso 1 1 d D A .
C1 C 1.0195(2) 0.19478(13) 0.4141(2) 0.0303(8) Uani 1 1 d . . .
C2 C 1.1034(3) 0.21571(13) 0.3994(2) 0.0317(8) Uani 1 1 d . . .
C3 C 1.1979(2) 0.21100(13) 0.4478(2) 0.0268(8) Uani 1 1 d . . .
C4 C 1.2136(2) 0.18194(12) 0.5119(2) 0.0268(8) Uani 1 1 d . . .
C5 C 1.1302(3) 0.16158(13) 0.5288(2) 0.0303(8) Uani 1 1 d . . .
C6 C 1.0347(3) 0.16899(12) 0.4786(2) 0.0313(8) Uani 1 1 d . . .
H6 H 0.9804 0.1560 0.4895 0.038 Uiso 1 1 calc R . .
C7 C 1.1456(3) 0.13302(14) 0.5924(2) 0.0405(10) Uani 1 1 d . . .
H7 H 1.0914 0.1200 0.6033 0.049 Uiso 1 1 calc R . .
C8 C 1.2383(3) 0.12401(15) 0.6383(2) 0.0475(11) Uani 1 1 d . . .
H8 H 1.2470 0.1056 0.6808 0.057 Uiso 1 1 calc R . .
C9 C 1.3204(3) 0.14251(15) 0.6212(2) 0.0446(11) Uani 1 1 d . . .
H9A H 1.3838 0.1354 0.6515 0.054 Uiso 1 1 calc R . .
C10 C 1.3087(3) 0.17078(13) 0.5607(2) 0.0328(9) Uani 1 1 d . . .
H10A H 1.3645 0.1831 0.5511 0.039 Uiso 1 1 calc R . .
C11 C 1.2850(2) 0.23392(13) 0.4294(2) 0.0297(8) Uani 1 1 d . . .
H11A H 1.3324 0.2109 0.4259 0.036 Uiso 1 1 calc R . .
H11B H 1.2611 0.2484 0.3800 0.036 Uiso 1 1 calc R . .
C12 C 1.3379(2) 0.26923(12) 0.4874(2) 0.0263(8) Uani 1 1 d . . .
C13 C 1.4366(2) 0.26322(12) 0.5285(2) 0.0256(7) Uani 1 1 d . . .
C14 C 1.4829(3) 0.29271(12) 0.5903(2) 0.0288(8) Uani 1 1 d . . .
C15 C 1.4335(3) 0.33013(13) 0.6032(2) 0.0365(9) Uani 1 1 d . . .
H15A H 1.4632 0.3488 0.6443 0.044 Uiso 1 1 calc R . .
C16 C 1.3390(3) 0.34102(14) 0.5559(2) 0.0376(9) Uani 1 1 d . . .
C17 C 1.2900(3) 0.31011(13) 0.4985(2) 0.0293(8) Uani 1 1 d . . .
C18 C 1.1950(3) 0.32231(15) 0.4501(3) 0.0439(11) Uani 1 1 d . . .
H18 H 1.1597 0.3020 0.4134 0.053 Uiso 1 1 calc R . .
C19 C 1.1551(3) 0.36371(19) 0.4570(3) 0.0623(15) Uani 1 1 d . . .
H19 H 1.0937 0.3715 0.4239 0.075 Uiso 1 1 calc R . .
C20 C 1.2044(4) 0.39415(18) 0.5121(4) 0.0668(16) Uani 1 1 d . . .
H20 H 1.1762 0.4222 0.5156 0.080 Uiso 1 1 calc R . .
C21 C 1.2941(4) 0.38335(16) 0.5613(3) 0.0564(13) Uani 1 1 d . . .
H21 H 1.3261 0.4039 0.5988 0.068 Uiso 1 1 calc R . .
C22 C 0.9163(3) 0.19974(13) 0.3609(2) 0.0337(9) Uani 1 1 d . . .
C23 C 1.5859(3) 0.28443(13) 0.6393(2) 0.0327(9) Uani 1 1 d . . .
C24 C 0.9052(3) 0.38121(11) 0.1484(2) 0.0276(8) Uani 1 1 d . . .
C25 C 0.9907(3) 0.40059(12) 0.2021(2) 0.0285(8) Uani 1 1 d . . .
C26 C 1.0239(3) 0.44346(12) 0.1914(2) 0.0290(8) Uani 1 1 d . . .
C27 C 0.9712(3) 0.46882(12) 0.1260(2) 0.0327(8) Uani 1 1 d . . .
C28 C 0.8866(3) 0.44917(12) 0.0722(2) 0.0342(9) Uani 1 1 d . . .
C29 C 0.8565(3) 0.40555(12) 0.0853(2) 0.0341(9) Uani 1 1 d . . .
H29 H 0.8019 0.3927 0.0500 0.041 Uiso 1 1 calc R . .
C30 C 0.9979(3) 0.51319(13) 0.1098(2) 0.0418(10) Uani 1 1 d . . .
H30 H 1.0542 0.5265 0.1423 0.050 Uiso 1 1 calc R . .
C31 C 0.9436(4) 0.53675(14) 0.0484(3) 0.0508(12) Uani 1 1 d . . .
H31 H 0.9614 0.5663 0.0409 0.061 Uiso 1 1 calc R . .
C32 C 0.8611(4) 0.51717(15) -0.0039(3) 0.0541(12) Uani 1 1 d . . .
H32 H 0.8241 0.5336 -0.0457 0.065 Uiso 1 1 calc R . .
C33 C 0.8355(3) 0.47407(14) 0.0070(3) 0.0459(11) Uani 1 1 d . . .
H33 H 0.7831 0.4605 -0.0294 0.055 Uiso 1 1 calc R . .
C34 C 1.1190(3) 0.46112(12) 0.2473(2) 0.0333(9) Uani 1 1 d . B .
H34A H 1.1444 0.4381 0.2858 0.040 Uiso 1 1 calc R . .
H34B H 1.1678 0.4654 0.2202 0.040 Uiso 1 1 calc R . .
C35 C 1.1092(3) 0.50522(12) 0.2871(2) 0.0301(8) Uani 1 1 d . . .
C36 C 1.1625(3) 0.54276(12) 0.2778(2) 0.0317(8) Uani 1 1 d . B .
C37 C 1.1491(3) 0.58591(12) 0.3083(2) 0.0305(8) Uani 1 1 d . . .
C38 C 1.075(2) 0.5890(12) 0.3409(12) 0.034(3) Uani 0.526(6) 1 d P B 1
H38 H 1.0603 0.6176 0.3563 0.040 Uiso 0.526(6) 1 calc PR B 1
C38A C 1.095(3) 0.5882(14) 0.3616(14) 0.034(3) Uani 0.474(6) 1 d P B 2
H38A H 1.0908 0.6154 0.3862 0.040 Uiso 0.474(6) 1 calc PR B 2
C39 C 1.0180(11) 0.5522(7) 0.3530(7) 0.034(2) Uani 0.526(6) 1 d P B 1
C39A C 1.0472(12) 0.5497(7) 0.3772(8) 0.034(2) Uani 0.474(6) 1 d P B 2
C40 C 1.0351(14) 0.5100(9) 0.3256(11) 0.026(2) Uani 0.526(6) 1 d PU B 1
C40A C 1.0553(16) 0.5070(10) 0.3409(13) 0.026(2) Uani 0.474(6) 1 d PU B 2
C41 C 0.9773(16) 0.4731(12) 0.343(2) 0.036(3) Uani 0.526(6) 1 d P B 1
H41 H 0.9936 0.4440 0.3309 0.043 Uiso 0.526(6) 1 calc PR B 1
C41A C 1.0047(18) 0.4681(14) 0.352(3) 0.036(3) Uani 0.474(6) 1 d P B 2
H41A H 1.0067 0.4409 0.3270 0.043 Uiso 0.474(6) 1 calc PR B 2
C42 C 0.9063(9) 0.4761(5) 0.3729(6) 0.050(2) Uani 0.526(6) 1 d P B 1
H42 H 0.8700 0.4508 0.3786 0.060 Uiso 0.526(6) 1 calc PR B 1
C42A C 0.9483(10) 0.4740(5) 0.4068(7) 0.050(2) Uani 0.474(6) 1 d P B 2
H42A H 0.9135 0.4494 0.4174 0.060 Uiso 0.474(6) 1 calc PR B 2
C43 C 0.8851(9) 0.5196(4) 0.3969(7) 0.063(3) Uani 0.526(6) 1 d P B 1
H43 H 0.8331 0.5231 0.4179 0.075 Uiso 0.526(6) 1 calc PR B 1
C43A C 0.9444(9) 0.5141(4) 0.4429(8) 0.063(3) Uani 0.474(6) 1 d P B 2
H43A H 0.9083 0.5160 0.4778 0.075 Uiso 0.474(6) 1 calc PR B 2
C44 C 0.9395(8) 0.5561(4) 0.3897(7) 0.052(2) Uani 0.526(6) 1 d P B 1
H44 H 0.9269 0.5840 0.4083 0.063 Uiso 0.526(6) 1 calc PR B 1
C44A C 0.9928(9) 0.5510(4) 0.4281(7) 0.052(2) Uani 0.474(6) 1 d P B 2
H44A H 0.9892 0.5780 0.4532 0.063 Uiso 0.474(6) 1 calc PR B 2
C45 C 0.8707(3) 0.33496(12) 0.1605(2) 0.0282(8) Uani 1 1 d . . .
C46 C 1.1986(3) 0.62782(12) 0.2915(2) 0.0302(8) Uani 1 1 d . B .
C47 C 0.6302(3) 0.32535(12) 0.3104(2) 0.0309(8) Uani 1 1 d . . .
C48 C 0.6606(3) 0.36917(12) 0.2936(2) 0.0327(8) Uani 1 1 d . . .
C49 C 0.6054(3) 0.40739(12) 0.2969(2) 0.0323(8) Uani 1 1 d . . .
C50 C 0.5175(3) 0.40243(13) 0.3201(2) 0.0338(9) Uani 1 1 d . . .
C51 C 0.4876(3) 0.35873(14) 0.3364(2) 0.0384(9) Uani 1 1 d . . .
C52 C 0.5456(3) 0.32107(13) 0.3315(2) 0.0387(10) Uani 1 1 d . . .
H52 H 0.5261 0.2925 0.3428 0.046 Uiso 1 1 calc R . .
C53 C 0.4587(3) 0.43978(14) 0.3277(2) 0.0406(10) Uani 1 1 d . . .
H53 H 0.4780 0.4689 0.3186 0.049 Uiso 1 1 calc R . .
C54 C 0.3739(3) 0.43398(16) 0.3482(3) 0.0534(12) Uani 1 1 d . . .
H54 H 0.3364 0.4592 0.3527 0.064 Uiso 1 1 calc R . .
C55 C 0.3427(4) 0.39094(18) 0.3624(3) 0.0630(14) Uani 1 1 d . . .
H55 H 0.2842 0.3873 0.3752 0.076 Uiso 1 1 calc R . .
C56 C 0.3990(3) 0.35427(16) 0.3573(3) 0.0569(13) Uani 1 1 d . . .
H56 H 0.3788 0.3256 0.3679 0.068 Uiso 1 1 calc R . .
C57 C 0.6371(3) 0.45326(12) 0.2748(2) 0.0339(9) Uani 1 1 d . . .
H57A H 0.6992 0.4497 0.2628 0.041 Uiso 1 1 calc R . .
H57B H 0.6490 0.4734 0.3182 0.041 Uiso 1 1 calc R . .
C58 C 0.5624(3) 0.47540(12) 0.2073(2) 0.0307(8) Uani 1 1 d . . .
C59 C 0.5207(3) 0.51673(12) 0.2153(2) 0.0298(8) Uani 1 1 d . . .
C60 C 0.4479(3) 0.53735(12) 0.1538(2) 0.0312(8) Uani 1 1 d . . .
C61 C 0.4173(3) 0.51511(13) 0.0860(2) 0.0381(9) Uani 1 1 d . . .
H61 H 0.3694 0.5285 0.0459 0.046 Uiso 1 1 calc R . .
C62 C 0.4559(3) 0.47237(13) 0.0746(2) 0.0381(9) Uani 1 1 d . . .
C63 C 0.5323(3) 0.45333(12) 0.1352(2) 0.0330(9) Uani 1 1 d . . .
C64 C 0.5773(3) 0.41291(13) 0.1190(3) 0.0425(10) Uani 1 1 d . . .
H64 H 0.6311 0.4007 0.1558 0.051 Uiso 1 1 calc R . .
C65 C 0.5429(4) 0.39188(15) 0.0506(3) 0.0535(12) Uani 1 1 d . . .
H65 H 0.5734 0.3653 0.0419 0.064 Uiso 1 1 calc R . .
C66 C 0.4636(4) 0.40901(16) -0.0065(3) 0.0563(13) Uani 1 1 d . . .
H66 H 0.4389 0.3932 -0.0518 0.068 Uiso 1 1 calc R . .
C67 C 0.4218(4) 0.44928(15) 0.0044(3) 0.0509(11) Uani 1 1 d . . .
H67 H 0.3706 0.4616 -0.0346 0.061 Uiso 1 1 calc R . .
C68 C 0.6852(3) 0.28370(12) 0.3012(2) 0.0293(8) Uani 1 1 d . . .
C69 C 0.4053(3) 0.58266(12) 0.1624(2) 0.0312(8) Uani 1 1 d . . .
C70 C 1.0546(3) 0.24971(16) 0.1702(3) 0.0480(11) Uani 1 1 d . . .
H70 H 1.0617 0.2802 0.1835 0.058 Uiso 1 1 calc R . .
C71 C 1.2302(4) 0.2492(2) 0.1848(4) 0.0763(17) Uani 1 1 d U . .
H71A H 1.2761 0.2318 0.2235 0.114 Uiso 1 1 calc R . .
H71B H 1.2264 0.2794 0.2031 0.114 Uiso 1 1 calc R . .
H71C H 1.2525 0.2504 0.1402 0.114 Uiso 1 1 calc R . .
C72 C 1.1269(5) 0.1811(2) 0.1449(5) 0.103(2) Uani 1 1 d U . .
H72A H 1.0684 0.1680 0.1529 0.155 Uiso 1 1 calc R . .
H72B H 1.1843 0.1654 0.1757 0.155 Uiso 1 1 calc R . .
H72C H 1.1238 0.1783 0.0923 0.155 Uiso 1 1 calc R . .
C73 C 0.8086(10) 0.1903(4) 0.0180(8) 0.099(4) Uani 0.50 1 d PDU . .
C74 C 0.8824(11) 0.1372(5) -0.0544(9) 0.115(5) Uani 0.50 1 d PDU . .
C75 C 0.9254(9) 0.2156(4) -0.0372(7) 0.084(4) Uani 0.50 1 d PDU . .
C76 C 0.3079(4) 0.3935(2) 0.7935(3) 0.0694(16) Uani 1 1 d . . .
H76 H 0.3475 0.4120 0.7735 0.083 Uiso 1 1 calc R . .
C77 C 0.1660(6) 0.3871(2) 0.8386(5) 0.130(3) Uani 1 1 d U . .
H77A H 0.1812 0.3928 0.8921 0.195 Uiso 1 1 calc R . .
H77B H 0.1741 0.3553 0.8304 0.195 Uiso 1 1 calc R . .
H77C H 0.0988 0.3958 0.8137 0.195 Uiso 1 1 calc R . .
C78 C 0.2105(5) 0.4606(2) 0.7982(5) 0.104(2) Uani 1 1 d U . .
H78A H 0.2305 0.4718 0.7558 0.156 Uiso 1 1 calc R . .
H78B H 0.2462 0.4765 0.8435 0.156 Uiso 1 1 calc R . .
H78C H 0.1407 0.4655 0.7888 0.156 Uiso 1 1 calc R . .
C79 C 0.6495(12) 0.3851(4) 0.5110(9) 0.242(7) Uiso 1 1 d D . .
H79 H 0.5964 0.3671 0.5133 0.291 Uiso 0.624(10) 1 calc PR A 1
H79A H 0.6769 0.3837 0.4708 0.291 Uiso 0.376(10) 1 calc PR A 2
C80 C 0.6980(6) 0.4608(3) 0.5008(5) 0.138(3) Uiso 1 1 d D . .
H80A H 0.7425 0.4750 0.5446 0.206 Uiso 1 1 calc R A .
H80B H 0.6549 0.4832 0.4705 0.206 Uiso 1 1 calc R . .
H80C H 0.7354 0.4466 0.4712 0.206 Uiso 1 1 calc R . .
C81 C 0.5690(8) 0.4339(4) 0.5630(6) 0.189(5) Uiso 1 1 d D . .
H81A H 0.6004 0.4339 0.6169 0.284 Uiso 1 1 calc R A .
H81B H 0.5211 0.4099 0.5501 0.284 Uiso 1 1 calc R . .
H81C H 0.5364 0.4624 0.5480 0.284 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
Gd1 O2 2.341(3) . ?
Gd1 O6 2.382(3) 4_465 ?
Gd1 O7 2.497(2) . ?
Gd1 O8 2.459(2) . ?
Gd1 O12 2.349(2) 2_745 ?
Gd1 O13 2.377(3) . ?
Gd1 O21 2.375(3) . ?
Gd1 O22 2.485(3) . ?
Gd1 C45 2.860(3) . ?
Gd2 O1 2.364(2) . ?
Gd2 O1A 2.319(3) 4_465 ?
Gd2 O11 2.372(3) 2_745 ?
Gd2 O14 2.325(2) . ?
Gd2 O17 2.511(2) 2_645 ?
Gd2 O18 2.425(3) 2_645 ?
Gd2 O19 2.470(3) . ?
Gd2 O20 2.453(3) . ?
Gd2 C69 2.843(4) 2_645 ?
O1 C22 1.250(4) . ?
O1A Gd2 2.319(3) 4_666 ?
O1A C23 1.244(5) . ?
O2 C22 1.272(5) . ?
O3 H3 0.8200 . ?
O3 C2 1.359(4) . ?
O4 H4 0.8200 . ?
O4 C13 1.361(4) . ?
O6 Gd1 2.382(2) 4_666 ?
O6 C23 1.266(5) . ?
O7 C45 1.270(4) . ?
O8 C45 1.264(4) . ?
O9 H9 0.74(5) . ?
O9 C25 1.361(4) . ?
O10 H10 0.8200 . ?
O10 C36 1.354(4) . ?
O11 Gd2 2.372(3) 2_755 ?
O11 C46 1.268(4) . ?
O12 Gd1 2.349(2) 2_755 ?
O12 C46 1.245(4) . ?
O13 C68 1.272(4) . ?
O14 C68 1.248(4) . ?
O15 H15 0.8200 . ?
O15 C48 1.370(4) . ?
O16 H16 0.8200 . ?
O16 C59 1.366(4) . ?
O17 Gd2 2.511(2) 2_655 ?
O17 C69 1.279(4) . ?
O18 Gd2 2.425(3) 2_655 ?
O18 C69 1.260(4) . ?
O19 H19A 0.9606 . ?
O19 H19B 0.9620 . ?
O20 H20A 0.8759 . ?
O20 H20B 0.8751 . ?
O21 C70 1.246(5) . ?
O22 C73 1.167(8) . ?
O23 C76 1.217(6) . ?
O24 C79 1.196(9) . ?
O24A C79 1.161(9) . ?
N1 C70 1.299(5) . ?
N1 C71 1.452(6) . ?
N1 C72 1.440(7) . ?
N2 C73 1.326(9) . ?
N2 C74 1.425(9) . ?
N2 C75 1.392(8) . ?
N3 C76 1.309(7) . ?
N3 C77 1.438(7) . ?
N3 C78 1.443(7) . ?
N4 C79 1.286(8) . ?
N4 C80 1.433(7) . ?
N4 C81 1.394(7) . ?
C1 C2 1.431(5) . ?
C1 C6 1.371(5) . ?
C1 C22 1.506(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.421(5) . ?
C3 C11 1.526(5) . ?
C4 C5 1.435(5) . ?
C4 C10 1.418(5) . ?
C5 C6 1.411(5) . ?
C5 C7 1.405(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.359(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(6) . ?
C9 H9A 0.9300 . ?
C9 C10 1.361(5) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.521(5) . ?
C12 C13 1.388(4) . ?
C12 C17 1.426(5) . ?
C13 C14 1.429(5) . ?
C14 C15 1.364(5) . ?
C14 C23 1.489(5) . ?
C15 H15A 0.9300 . ?
C15 C16 1.401(5) . ?
C16 C17 1.413(5) . ?
C16 C21 1.417(6) . ?
C17 C18 1.423(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(7) . ?
C21 H21 0.9300 . ?
C24 C25 1.436(5) . ?
C24 C29 1.367(5) . ?
C24 C45 1.487(5) . ?
C25 C26 1.383(5) . ?
C26 C27 1.428(5) . ?
C26 C34 1.525(5) . ?
C27 C28 1.431(5) . ?
C27 C30 1.418(5) . ?
C28 C29 1.398(5) . ?
C28 C33 1.411(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.357(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.353(6) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.519(5) . ?
C35 C36 1.378(5) . ?
C35 C40 1.43(2) . ?
C35 C40A 1.41(3) . ?
C36 C37 1.426(5) . ?
C37 C38 1.35(4) . ?
C37 C38A 1.41(4) . ?
C37 C46 1.497(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.41(4) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.39(5) . ?
C39 C40 1.39(3) . ?
C39 C44 1.46(2) . ?
C39A C40A 1.45(4) . ?
C39A C44A 1.37(2) . ?
C40 C41 1.45(5) . ?
C40A C41A 1.40(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.28(4) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.47(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.418(17) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.364(19) . ?
C43 H43 0.9300 . ?
C43 C44 1.350(14) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.356(16) . ?
C44 H44 0.9300 . ?
C44A H44A 0.9300 . ?
C47 C48 1.424(5) . ?
C47 C52 1.366(5) . ?
C47 C68 1.490(5) . ?
C48 C49 1.382(5) . ?
C49 C50 1.433(5) . ?
C49 C57 1.518(5) . ?
C50 C51 1.416(5) . ?
C50 C53 1.412(5) . ?
C51 C52 1.399(5) . ?
C51 C56 1.419(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.367(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.361(6) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.520(5) . ?
C58 C59 1.380(5) . ?
C58 C63 1.426(5) . ?
C59 C60 1.423(5) . ?
C60 C61 1.362(5) . ?
C60 C69 1.494(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.414(5) . ?
C62 C63 1.420(6) . ?
C62 C67 1.413(6) . ?
C63 C64 1.423(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.357(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.387(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.367(6) . ?
C67 H67 0.9300 . ?
C69 Gd2 2.843(4) 2_655 ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79 0.9300 . ?
C79 H79A 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O6 132.41(10) . 4_465 ?
O2 Gd1 O7 78.57(9) . . ?
O2 Gd1 O8 130.68(9) . . ?
O2 Gd1 O12 75.30(10) . 2_745 ?
O2 Gd1 O13 76.19(10) . . ?
O2 Gd1 O21 79.85(10) . . ?
O2 Gd1 O22 142.09(10) . . ?
O2 Gd1 C45 104.86(10) . . ?
O6 Gd1 O7 125.13(9) 4_465 . ?
O6 Gd1 O8 81.59(10) 4_465 . ?
O6 Gd1 O22 70.56(10) 4_465 . ?
O6 Gd1 C45 104.32(10) 4_465 . ?
O7 Gd1 C45 26.33(9) . . ?
O8 Gd1 O7 52.41(8) . . ?
O8 Gd1 O22 74.64(9) . . ?
O8 Gd1 C45 26.12(9) . . ?
O12 Gd1 O6 88.42(10) 2_745 4_465 ?
O12 Gd1 O7 146.30(9) 2_745 . ?
O12 Gd1 O8 150.74(9) 2_745 . ?
O12 Gd1 O13 121.62(9) 2_745 . ?
O12 Gd1 O21 82.59(10) 2_745 . ?
O12 Gd1 O22 76.11(9) 2_745 . ?
O12 Gd1 C45 160.73(10) 2_745 . ?
O13 Gd1 O6 75.30(10) . 4_465 ?
O13 Gd1 O7 70.98(9) . . ?
O13 Gd1 O8 82.37(9) . . ?
O13 Gd1 O22 141.01(10) . . ?
O13 Gd1 C45 76.25(9) . . ?
O21 Gd1 O6 142.78(11) . 4_465 ?
O21 Gd1 O7 72.10(10) . . ?
O21 Gd1 O8 88.88(10) . . ?
O21 Gd1 O13 139.09(10) . . ?
O21 Gd1 O22 72.22(11) . . ?
O21 Gd1 C45 78.53(11) . . ?
O22 Gd1 O7 115.04(9) . . ?
O22 Gd1 C45 94.31(10) . . ?
O1 Gd2 O11 72.97(10) . 2_745 ?
O1 Gd2 O17 136.22(9) . 2_645 ?
O1 Gd2 O18 97.35(9) . 2_645 ?
O1 Gd2 O19 75.04(10) . . ?
O1 Gd2 O20 144.59(11) . . ?
O1 Gd2 C69 118.39(10) . 2_645 ?
O1A Gd2 O1 111.47(11) 4_465 . ?
O1A Gd2 O11 74.44(10) 4_465 2_745 ?
O1A Gd2 O14 75.08(10) 4_465 . ?
O1A Gd2 O17 83.61(10) 4_465 2_645 ?
O1A Gd2 O18 135.63(10) 4_465 2_645 ?
O1A Gd2 O19 142.69(10) 4_465 . ?
O1A Gd2 O20 89.44(11) 4_465 . ?
O1A Gd2 C69 110.05(11) 4_465 2_645 ?
O11 Gd2 O17 72.25(9) 2_745 2_645 ?
O11 Gd2 O18 83.23(9) 2_745 2_645 ?
O11 Gd2 O19 138.83(9) 2_745 . ?
O11 Gd2 O20 142.01(10) 2_745 . ?
O11 Gd2 C69 76.81(10) 2_745 2_645 ?
O14 Gd2 O1 81.22(10) . . ?
O14 Gd2 O11 128.68(9) . 2_745 ?
O14 Gd2 O17 142.19(9) . 2_645 ?
O14 Gd2 O18 144.64(9) . 2_645 ?
O14 Gd2 O19 69.64(9) . . ?
O14 Gd2 O20 76.94(10) . . ?
O14 Gd2 C69 153.32(10) . 2_645 ?
O17 Gd2 C69 26.73(9) 2_645 2_645 ?
O18 Gd2 O17 52.89(9) 2_645 2_645 ?
O18 Gd2 O19 75.85(9) 2_645 . ?
O18 Gd2 O20 85.19(10) 2_645 . ?
O18 Gd2 C69 26.16(10) 2_645 2_645 ?
O19 Gd2 O17 117.98(9) . 2_645 ?
O19 Gd2 C69 96.73(10) . 2_645 ?
O20 Gd2 O17 71.91(10) . 2_645 ?
O20 Gd2 O19 71.38(10) . . ?
O20 Gd2 C69 76.95(10) . 2_645 ?
C22 O1 Gd2 139.8(3) . . ?
C23 O1A Gd2 171.4(3) . 4_666 ?
C22 O2 Gd1 150.0(2) . . ?
C2 O3 H3 109.5 . . ?
C13 O4 H4 109.5 . . ?
C23 O6 Gd1 118.5(2) . 4_666 ?
C45 O7 Gd1 93.0(2) . . ?
C45 O8 Gd1 95.0(2) . . ?
C25 O9 H9 106(4) . . ?
C36 O10 H10 109.5 . . ?
C46 O11 Gd2 139.6(2) . 2_755 ?
C46 O12 Gd1 148.9(3) . 2_755 ?
C68 O13 Gd1 144.8(2) . . ?
C68 O14 Gd2 141.4(3) . . ?
C48 O15 H15 109.5 . . ?
C59 O16 H16 109.5 . . ?
C69 O17 Gd2 91.3(2) . 2_655 ?
C69 O18 Gd2 95.8(2) . 2_655 ?
Gd2 O19 H19A 113.9 . . ?
Gd2 O19 H19B 114.2 . . ?
H19A O19 H19B 104.5 . . ?
Gd2 O20 H20A 110.7 . . ?
Gd2 O20 H20B 110.3 . . ?
H20A O20 H20B 108.2 . . ?
C70 O21 Gd1 143.4(3) . . ?
C73 O22 Gd1 126.5(7) . . ?
C70 N1 C71 122.7(4) . . ?
C70 N1 C72 120.2(4) . . ?
C72 N1 C71 117.1(4) . . ?
C73 N2 C74 128.4(11) . . ?
C73 N2 C75 115.5(11) . . ?
C75 N2 C74 116.0(12) . . ?
C76 N3 C77 120.8(5) . . ?
C76 N3 C78 123.6(5) . . ?
C77 N3 C78 115.5(5) . . ?
C79 N4 C80 120.2(11) . . ?
C79 N4 C81 111.5(11) . . ?
C81 N4 C80 128.3(8) . . ?
C2 C1 C22 122.2(3) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C22 119.5(3) . . ?
O3 C2 C1 119.7(3) . . ?
O3 C2 C3 118.1(3) . . ?
C3 C2 C1 122.2(3) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 C11 120.2(3) . . ?
C4 C3 C11 120.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
C10 C4 C3 123.6(3) . . ?
C10 C4 C5 116.8(3) . . ?
C6 C5 C4 118.7(3) . . ?
C7 C5 C4 119.6(3) . . ?
C7 C5 C6 121.5(3) . . ?
C1 C6 C5 122.0(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C5 C7 H7 119.3 . . ?
C8 C7 C5 121.3(4) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9A 119.6 . . ?
C4 C10 H10A 119.2 . . ?
C9 C10 C4 121.7(4) . . ?
C9 C10 H10A 119.2 . . ?
C3 C11 H11A 108.7 . . ?
C3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C3 114.2(3) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C17 118.2(3) . . ?
C17 C12 C11 121.6(3) . . ?
O4 C13 C12 118.5(3) . . ?
O4 C13 C14 120.9(3) . . ?
C12 C13 C14 120.5(3) . . ?
C13 C14 C23 121.4(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 C23 119.1(3) . . ?
C14 C15 H15A 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 C21 121.6(4) . . ?
C17 C16 C21 119.4(4) . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 C18 118.0(4) . . ?
C18 C17 C12 121.6(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
O1 C22 O2 123.9(3) . . ?
O1 C22 C1 119.1(3) . . ?
O2 C22 C1 116.9(3) . . ?
O1A C23 O6 122.2(4) . . ?
O1A C23 C14 119.9(4) . . ?
O6 C23 C14 117.9(3) . . ?
C25 C24 C45 120.6(3) . . ?
C29 C24 C25 119.1(3) . . ?
C29 C24 C45 120.2(3) . . ?
O9 C25 C24 120.2(3) . . ?
O9 C25 C26 118.6(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C27 119.0(3) . . ?
C25 C26 C34 119.0(3) . . ?
C27 C26 C34 121.9(3) . . ?
C26 C27 C28 119.6(3) . . ?
C30 C27 C26 123.8(4) . . ?
C30 C27 C28 116.7(4) . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 C33 121.3(4) . . ?
C33 C28 C27 119.4(4) . . ?
C24 C29 C28 121.8(4) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C27 C30 H30 119.1 . . ?
C31 C30 C27 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C26 C34 H34A 108.4 . . ?
C26 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C26 115.5(3) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 C40 119.2(11) . . ?
C36 C35 C40A 118.8(12) . . ?
C40 C35 C34 120.4(10) . . ?
C40A C35 C34 120.8(12) . . ?
O10 C36 C35 117.9(3) . . ?
O10 C36 C37 120.2(3) . . ?
C35 C36 C37 121.9(3) . . ?
C36 C37 C46 122.2(3) . . ?
C38 C37 C36 116.4(15) . . ?
C38 C37 C46 120.3(16) . . ?
C38A C37 C36 118.5(17) . . ?
C38A C37 C46 119.0(17) . . ?
C37 C38 H38 117.7 . . ?
C37 C38 C39 125(3) . . ?
C39 C38 H38 117.7 . . ?
C37 C38A H38A 120.1 . . ?
C39A C38A C37 120(3) . . ?
C39A C38A H38A 120.1 . . ?
C38 C39 C44 124(2) . . ?
C40 C39 C38 118(2) . . ?
C40 C39 C44 118.3(17) . . ?
C38A C39A C40A 121(2) . . ?
C44A C39A C38A 121(2) . . ?
C44A C39A C40A 118.3(19) . . ?
C35 C40 C41 125(2) . . ?
C39 C40 C35 119.8(19) . . ?
C39 C40 C41 115(2) . . ?
C35 C40A C39A 119(2) . . ?
C41A C40A C35 118(3) . . ?
C41A C40A C39A 122(3) . . ?
C40 C41 H41 116.5 . . ?
C42 C41 C40 127(3) . . ?
C42 C41 H41 116.5 . . ?
C40A C41A H41A 123.0 . . ?
C40A C41A C42A 114(3) . . ?
C42A C41A H41A 123.0 . . ?
C41 C42 H42 121.3 . . ?
C41 C42 C43 117(2) . . ?
C43 C42 H42 121.3 . . ?
C41A C42A H42A 118.5 . . ?
C43A C42A C41A 123(2) . . ?
C43A C42A H42A 118.5 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(10) . . ?
C44 C43 H43 119.6 . . ?
C42A C43A H43A 119.9 . . ?
C44A C43A C42A 120.3(11) . . ?
C44A C43A H43A 119.9 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(12) . . ?
C43 C44 H44 119.6 . . ?
C39A C44A H44A 119.0 . . ?
C43A C44A C39A 122.0(14) . . ?
C43A C44A H44A 119.0 . . ?
O7 C45 Gd1 60.69(17) . . ?
O7 C45 C24 119.7(3) . . ?
O8 C45 Gd1 58.93(18) . . ?
O8 C45 O7 119.5(3) . . ?
O8 C45 C24 120.8(3) . . ?
C24 C45 Gd1 176.0(2) . . ?
O11 C46 C37 116.7(3) . . ?
O12 C46 O11 124.2(3) . . ?
O12 C46 C37 119.1(3) . . ?
C48 C47 C68 121.6(3) . . ?
C52 C47 C48 119.3(3) . . ?
C52 C47 C68 119.0(3) . . ?
O15 C48 C47 119.9(3) . . ?
O15 C48 C49 118.6(3) . . ?
C49 C48 C47 121.5(3) . . ?
C48 C49 C50 118.5(3) . . ?
C48 C49 C57 120.2(3) . . ?
C50 C49 C57 121.3(3) . . ?
C51 C50 C49 119.6(3) . . ?
C53 C50 C49 122.4(3) . . ?
C53 C50 C51 118.0(3) . . ?
C50 C51 C56 118.9(4) . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 C56 121.5(4) . . ?
C47 C52 C51 121.5(3) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C50 C53 H53 119.4 . . ?
C54 C53 C50 121.2(4) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.3(4) . . ?
C56 C55 H55 120.4 . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.5(4) . . ?
C55 C56 H56 119.2 . . ?
C49 C57 H57A 108.7 . . ?
C49 C57 H57B 108.7 . . ?
C49 C57 C58 114.4(3) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 C63 118.8(3) . . ?
C63 C58 C57 120.6(3) . . ?
O16 C59 C58 118.4(3) . . ?
O16 C59 C60 120.0(3) . . ?
C58 C59 C60 121.6(3) . . ?
C59 C60 C69 121.2(3) . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 C69 119.9(3) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.2(4) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C63 118.3(4) . . ?
C67 C62 C61 121.5(4) . . ?
C67 C62 C63 120.2(4) . . ?
C62 C63 C58 120.0(3) . . ?
C62 C63 C64 116.8(4) . . ?
C64 C63 C58 123.2(4) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.1(4) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 119.2 . . ?
C64 C65 C66 121.6(4) . . ?
C66 C65 H65 119.2 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(4) . . ?
C67 C66 H66 120.2 . . ?
C62 C67 H67 119.8 . . ?
C66 C67 C62 120.4(5) . . ?
C66 C67 H67 119.8 . . ?
O13 C68 C47 117.9(3) . . ?
O14 C68 O13 123.7(3) . . ?
O14 C68 C47 118.3(3) . . ?
O17 C69 Gd2 62.00(18) . 2_655 ?
O17 C69 C60 119.1(3) . . ?
O18 C69 Gd2 58.04(18) . 2_655 ?
O18 C69 O17 120.0(3) . . ?
O18 C69 C60 120.9(3) . . ?
C60 C69 Gd2 177.7(3) . 2_655 ?
O21 C70 N1 125.3(4) . . ?
O21 C70 H70 117.4 . . ?
N1 C70 H70 117.4 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
N1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O22 C73 N2 135.0(13) . . ?
O23 C76 N3 126.6(5) . . ?
O23 C76 H76 116.7 . . ?
N3 C76 H76 116.7 . . ?
N3 C77 H77A 109.5 . . ?
N3 C77 H77B 109.5 . . ?
N3 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N3 C78 H78A 109.5 . . ?
N3 C78 H78B 109.5 . . ?
N3 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O24 C79 N4 131.3(15) . . ?
O24 C79 H79 114.4 . . ?
O24A C79 O24 76.9(12) . . ?
O24A C79 N4 145.9(17) . . ?
O24A C79 H79A 107.1 . . ?
N4 C79 H79 114.4 . . ?
N4 C79 H79A 107.1 . . ?
H79 C79 H79A 122.6 . . ?
N4 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
N4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 C22 O1 -17.5(8) . . . . ?
Gd1 O2 C22 C1 162.7(4) . . . . ?
Gd1 O6 C23 O1A -12.0(5) 4_666 . . . ?
Gd1 O6 C23 C14 166.8(2) 4_666 . . . ?
Gd1 O7 C45 O8 4.3(4) . . . . ?
Gd1 O7 C45 C24 -175.4(3) . . . . ?
Gd1 O8 C45 O7 -4.3(4) . . . . ?
Gd1 O8 C45 C24 175.3(3) . . . . ?
Gd1 O12 C46 O11 24.4(7) 2_755 . . . ?
Gd1 O12 C46 C37 -154.5(4) 2_755 . . . ?
Gd1 O13 C68 O14 27.3(6) . . . . ?
Gd1 O13 C68 C47 -152.7(3) . . . . ?
Gd1 O21 C70 N1 162.4(4) . . . . ?
Gd1 O22 C73 N2 -116.7(16) . . . . ?
Gd2 O1 C22 O2 4.2(7) . . . . ?
Gd2 O1 C22 C1 -176.0(3) . . . . ?
Gd2 O11 C46 O12 -10.0(6) 2_755 . . . ?
Gd2 O11 C46 C37 169.0(3) 2_755 . . . ?
Gd2 O14 C68 O13 -31.2(6) . . . . ?
Gd2 O14 C68 C47 148.8(3) . . . . ?
Gd2 O17 C69 O18 -1.6(4) 2_655 . . . ?
Gd2 O17 C69 C60 177.7(3) 2_655 . . . ?
Gd2 O18 C69 O17 1.7(4) 2_655 . . . ?
Gd2 O18 C69 C60 -177.6(3) 2_655 . . . ?
O1 Gd2 O14 C68 84.3(4) . . . . ?
O1A Gd2 O1 C22 6.1(4) 4_465 . . . ?
O1A Gd2 O14 C68 -30.8(4) 4_465 . . . ?
O2 Gd1 O7 C45 -176.6(2) . . . . ?
O2 Gd1 O8 C45 9.9(3) . . . . ?
O2 Gd1 O13 C68 -75.4(4) . . . . ?
O2 Gd1 O21 C70 -73.6(5) . . . . ?
O2 Gd1 O22 C73 16.7(10) . . . . ?
O2 Gd1 C45 O7 3.4(2) . . . . ?
O2 Gd1 C45 O8 -172.3(2) . . . . ?
O3 C2 C3 C4 -176.0(4) . . . . ?
O3 C2 C3 C11 -0.4(6) . . . . ?
O4 C13 C14 C15 174.3(3) . . . . ?
O4 C13 C14 C23 -3.4(5) . . . . ?
O6 Gd1 O2 C22 23.8(6) 4_465 . . . ?
O6 Gd1 O7 C45 -42.3(2) 4_465 . . . ?
O6 Gd1 O8 C45 150.4(2) 4_465 . . . ?
O6 Gd1 O13 C68 66.1(4) 4_465 . . . ?
O6 Gd1 O21 C70 132.6(5) 4_465 . . . ?
O6 Gd1 O22 C73 -118.6(9) 4_465 . . . ?
O6 Gd1 C45 O7 145.4(2) 4_465 . . . ?
O6 Gd1 C45 O8 -30.3(2) 4_465 . . . ?
O7 Gd1 O2 C22 151.4(5) . . . . ?
O7 Gd1 O8 C45 2.4(2) . . . . ?
O7 Gd1 O13 C68 -157.8(4) . . . . ?
O7 Gd1 O21 C70 7.5(5) . . . . ?
O7 Gd1 O22 C73 120.8(9) . . . . ?
O7 Gd1 C45 O8 -175.7(4) . . . . ?
O8 Gd1 O2 C22 145.4(5) . . . . ?
O8 Gd1 O7 C45 -2.4(2) . . . . ?
O8 Gd1 O13 C68 149.4(4) . . . . ?
O8 Gd1 O21 C70 58.1(5) . . . . ?
O8 Gd1 O22 C73 155.0(9) . . . . ?
O8 Gd1 C45 O7 175.7(4) . . . . ?
O9 C25 C26 C27 179.2(3) . . . . ?
O9 C25 C26 C34 2.8(5) . . . . ?
O10 C36 C37 C38 171.3(9) . . . . ?
O10 C36 C37 C38A -170.1(11) . . . . ?
O10 C36 C37 C46 3.8(6) . . . . ?
O11 Gd2 O1 C22 71.2(4) 2_745 . . . ?
O11 Gd2 O14 C68 24.6(4) 2_745 . . . ?
O12 Gd1 O2 C22 -50.1(5) 2_745 . . . ?
O12 Gd1 O7 C45 143.7(2) 2_745 . . . ?
O12 Gd1 O8 C45 -138.3(2) 2_745 . . . ?
O12 Gd1 O13 C68 -12.6(4) 2_745 . . . ?
O12 Gd1 O21 C70 -149.9(5) 2_745 . . . ?
O12 Gd1 O22 C73 -25.4(9) 2_745 . . . ?
O12 Gd1 C45 O7 -84.5(4) 2_745 . . . ?
O12 Gd1 C45 O8 99.8(3) 2_745 . . . ?
O13 Gd1 O2 C22 78.4(5) . . . . ?
O13 Gd1 O7 C45 -97.5(2) . . . . ?
O13 Gd1 O8 C45 74.3(2) . . . . ?
O13 Gd1 O21 C70 -18.8(6) . . . . ?
O13 Gd1 O22 C73 -148.9(9) . . . . ?
O13 Gd1 C45 O7 74.8(2) . . . . ?
O13 Gd1 C45 O8 -100.9(2) . . . . ?
O14 Gd2 O1 C22 -64.0(4) . . . . ?
O15 C48 C49 C50 -178.5(4) . . . . ?
O15 C48 C49 C57 2.6(6) . . . . ?
O16 C59 C60 C61 -177.7(3) . . . . ?
O16 C59 C60 C69 2.5(5) . . . . ?
O17 Gd2 O1 C22 109.9(4) 2_645 . . . ?
O17 Gd2 O14 C68 -88.7(4) 2_645 . . . ?
O18 Gd2 O1 C22 151.7(4) 2_645 . . . ?
O18 Gd2 O14 C68 174.7(3) 2_645 . . . ?
O19 Gd2 O1 C22 -135.1(4) . . . . ?
O19 Gd2 O14 C68 161.6(4) . . . . ?
O20 Gd2 O1 C22 -116.2(4) . . . . ?
O20 Gd2 O14 C68 -123.7(4) . . . . ?
O21 Gd1 O2 C22 -135.0(5) . . . . ?
O21 Gd1 O7 C45 100.5(2) . . . . ?
O21 Gd1 O8 C45 -65.7(2) . . . . ?
O21 Gd1 O13 C68 -131.2(4) . . . . ?
O21 Gd1 O22 C73 61.2(9) . . . . ?
O21 Gd1 C45 O7 -72.7(2) . . . . ?
O21 Gd1 C45 O8 111.6(2) . . . . ?
O22 Gd1 O2 C22 -92.3(5) . . . . ?
O22 Gd1 O7 C45 40.8(2) . . . . ?
O22 Gd1 O8 C45 -137.5(2) . . . . ?
O22 Gd1 O13 C68 95.6(4) . . . . ?
O22 Gd1 O21 C70 132.4(5) . . . . ?
O22 Gd1 C45 O7 -143.6(2) . . . . ?
O22 Gd1 C45 O8 40.8(2) . . . . ?
C1 C2 C3 C4 4.3(6) . . . . ?
C1 C2 C3 C11 179.9(4) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
C2 C1 C22 O1 -178.4(4) . . . . ?
C2 C1 C22 O2 1.4(6) . . . . ?
C2 C3 C4 C5 -5.8(5) . . . . ?
C2 C3 C4 C10 172.9(4) . . . . ?
C2 C3 C11 C12 117.3(4) . . . . ?
C3 C4 C5 C6 3.6(5) . . . . ?
C3 C4 C5 C7 -179.7(4) . . . . ?
C3 C4 C10 C9 -179.5(4) . . . . ?
C3 C11 C12 C13 117.4(4) . . . . ?
C3 C11 C12 C17 -65.9(4) . . . . ?
C4 C3 C11 C12 -67.2(5) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C7 C8 -0.3(6) . . . . ?
C5 C4 C10 C9 -0.7(6) . . . . ?
C5 C7 C8 C9 -1.6(7) . . . . ?
C6 C1 C2 O3 179.8(4) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
C6 C1 C22 O1 2.5(6) . . . . ?
C6 C1 C22 O2 -177.8(4) . . . . ?
C6 C5 C7 C8 176.3(4) . . . . ?
C7 C5 C6 C1 -176.3(4) . . . . ?
C7 C8 C9 C10 2.4(7) . . . . ?
C8 C9 C10 C4 -1.2(7) . . . . ?
C10 C4 C5 C6 -175.3(3) . . . . ?
C10 C4 C5 C7 1.5(5) . . . . ?
C11 C3 C4 C5 178.7(3) . . . . ?
C11 C3 C4 C10 -2.6(6) . . . . ?
C11 C12 C13 O4 6.7(5) . . . . ?
C11 C12 C13 C14 -171.2(3) . . . . ?
C11 C12 C17 C16 176.2(3) . . . . ?
C11 C12 C17 C18 -7.4(5) . . . . ?
C12 C13 C14 C15 -7.8(5) . . . . ?
C12 C13 C14 C23 174.5(3) . . . . ?
C12 C17 C18 C19 -173.3(4) . . . . ?
C13 C12 C17 C16 -7.0(5) . . . . ?
C13 C12 C17 C18 169.4(3) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C13 C14 C23 O1A -164.1(3) . . . . ?
C13 C14 C23 O6 17.0(5) . . . . ?
C14 C15 C16 C17 6.5(6) . . . . ?
C14 C15 C16 C21 -169.6(4) . . . . ?
C15 C14 C23 O1A 18.2(5) . . . . ?
C15 C14 C23 O6 -160.6(4) . . . . ?
C15 C16 C17 C12 -2.1(6) . . . . ?
C15 C16 C17 C18 -178.6(4) . . . . ?
C15 C16 C21 C20 176.5(4) . . . . ?
C16 C17 C18 C19 3.2(6) . . . . ?
C17 C12 C13 O4 -170.1(3) . . . . ?
C17 C12 C13 C14 12.0(5) . . . . ?
C17 C16 C21 C20 0.4(7) . . . . ?
C17 C18 C19 C20 -1.8(7) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 C16 1.1(8) . . . . ?
C21 C16 C17 C12 174.0(4) . . . . ?
C21 C16 C17 C18 -2.5(6) . . . . ?
C22 C1 C2 O3 0.7(6) . . . . ?
C22 C1 C2 C3 -179.6(4) . . . . ?
C22 C1 C6 C5 177.3(4) . . . . ?
C23 C14 C15 C16 176.0(4) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C24 C25 C26 C34 -175.9(3) . . . . ?
C25 C24 C29 C28 -1.2(6) . . . . ?
C25 C24 C45 O7 4.5(5) . . . . ?
C25 C24 C45 O8 -175.1(3) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C25 C26 C27 C30 179.2(4) . . . . ?
C25 C26 C34 C35 -122.5(4) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C26 C27 C28 C33 -179.1(4) . . . . ?
C26 C27 C30 C31 -177.5(4) . . . . ?
C26 C34 C35 C36 -119.3(4) . . . . ?
C26 C34 C35 C40 52.2(9) . . . . ?
C26 C34 C35 C40A 68.4(10) . . . . ?
C27 C26 C34 C35 61.2(5) . . . . ?
C27 C28 C29 C24 0.6(6) . . . . ?
C27 C28 C33 C32 -3.9(6) . . . . ?
C27 C30 C31 C32 -3.1(7) . . . . ?
C28 C27 C30 C31 2.8(6) . . . . ?
C29 C24 C25 O9 -178.0(3) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C29 C24 C45 O7 -176.5(3) . . . . ?
C29 C24 C45 O8 3.9(5) . . . . ?
C29 C28 C33 C32 176.4(4) . . . . ?
C30 C27 C28 C29 -179.7(3) . . . . ?
C30 C27 C28 C33 0.6(5) . . . . ?
C30 C31 C32 C33 -0.3(7) . . . . ?
C31 C32 C33 C28 3.8(7) . . . . ?
C33 C28 C29 C24 -179.7(4) . . . . ?
C34 C26 C27 C28 175.2(3) . . . . ?
C34 C26 C27 C30 -4.5(6) . . . . ?
C34 C35 C36 O10 -3.0(6) . . . . ?
C34 C35 C36 C37 174.2(4) . . . . ?
C34 C35 C40 C39 -171.4(9) . . . . ?
C34 C35 C40 C41 12(2) . . . . ?
C34 C35 C40A C39A -179.7(9) . . . . ?
C34 C35 C40A C41A -5(2) . . . . ?
C35 C36 C37 C38 -5.9(10) . . . . ?
C35 C36 C37 C38A 12.7(12) . . . . ?
C35 C36 C37 C46 -173.3(4) . . . . ?
C35 C40 C41 C42 -175(2) . . . . ?
C35 C40A C41A C42A -177.8(16) . . . . ?
C36 C35 C40 C39 0.0(15) . . . . ?
C36 C35 C40 C41 -176.6(17) . . . . ?
C36 C35 C40A C39A 7.9(17) . . . . ?
C36 C35 C40A C41A -177.4(16) . . . . ?
C36 C37 C38 C39 6.6(18) . . . . ?
C36 C37 C38A C39A -7(2) . . . . ?
C36 C37 C46 O11 4.9(5) . . . . ?
C36 C37 C46 O12 -176.1(4) . . . . ?
C37 C38 C39 C40 -4(2) . . . . ?
C37 C38 C39 C44 178.6(11) . . . . ?
C37 C38A C39A C40A 2(3) . . . . ?
C37 C38A C39A C44A -179.2(14) . . . . ?
C38 C37 C38A C39A 80(10) . . . . ?
C38 C37 C46 O11 -162.1(9) . . . . ?
C38 C37 C46 O12 16.9(10) . . . . ?
C38 C39 C40 C35 0.5(18) . . . . ?
C38 C39 C40 C41 177.4(17) . . . . ?
C38 C39 C44 C43 177.4(13) . . . . ?
C38A C37 C38 C39 -95(11) . . . . ?
C38A C37 C46 O11 178.8(11) . . . . ?
C38A C37 C46 O12 -2.2(12) . . . . ?
C38A C39A C40A C35 -2(2) . . . . ?
C38A C39A C40A C41A -177(2) . . . . ?
C38A C39A C44A C43A 178.6(15) . . . . ?
C39 C40 C41 C42 8(4) . . . . ?
C39A C40A C41A C42A -3(3) . . . . ?
C40 C35 C36 O10 -174.5(8) . . . . ?
C40 C35 C36 C37 2.7(9) . . . . ?
C40 C35 C40A C39A -87(9) . . . . ?
C40 C35 C40A C41A 87(9) . . . . ?
C40 C39 C44 C43 0.0(16) . . . . ?
C40 C41 C42 C43 -5(4) . . . . ?
C40A C35 C36 O10 169.5(9) . . . . ?
C40A C35 C36 C37 -13.3(10) . . . . ?
C40A C35 C40 C39 93(9) . . . . ?
C40A C35 C40 C41 -84(9) . . . . ?
C40A C39A C44A C43A -2.3(19) . . . . ?
C40A C41A C42A C43A 1(3) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41A C42A C43A C44A 1(2) . . . . ?
C42 C43 C44 C39 3.6(17) . . . . ?
C42A C43A C44A C39A 0(2) . . . . ?
C44 C39 C40 C35 177.9(10) . . . . ?
C44 C39 C40 C41 -5(2) . . . . ?
C44A C39A C40A C35 178.7(12) . . . . ?
C44A C39A C40A C41A 4(3) . . . . ?
C45 Gd1 O2 C22 149.8(5) . . . . ?
C45 Gd1 O13 C68 175.3(4) . . . . ?
C45 Gd1 O21 C70 34.0(5) . . . . ?
C45 Gd1 O22 C73 137.7(9) . . . . ?
C45 C24 C25 O9 1.0(5) . . . . ?
C45 C24 C25 C26 179.7(3) . . . . ?
C45 C24 C29 C28 179.7(3) . . . . ?
C46 C37 C38 C39 174.3(11) . . . . ?
C46 C37 C38A C39A 179.2(13) . . . . ?
C47 C48 C49 C50 2.1(6) . . . . ?
C47 C48 C49 C57 -176.8(4) . . . . ?
C48 C47 C52 C51 0.6(6) . . . . ?
C48 C47 C68 O13 -20.2(5) . . . . ?
C48 C47 C68 O14 159.8(4) . . . . ?
C48 C49 C50 C51 -2.2(6) . . . . ?
C48 C49 C50 C53 177.6(4) . . . . ?
C48 C49 C57 C58 118.3(4) . . . . ?
C49 C50 C51 C52 1.6(6) . . . . ?
C49 C50 C51 C56 -178.3(4) . . . . ?
C49 C50 C53 C54 178.4(4) . . . . ?
C49 C57 C58 C59 119.1(4) . . . . ?
C49 C57 C58 C63 -59.4(5) . . . . ?
C50 C49 C57 C58 -60.6(5) . . . . ?
C50 C51 C52 C47 -0.8(7) . . . . ?
C50 C51 C56 C55 -0.3(8) . . . . ?
C50 C53 C54 C55 0.1(7) . . . . ?
C51 C50 C53 C54 -1.7(6) . . . . ?
C52 C47 C48 O15 179.4(4) . . . . ?
C52 C47 C48 C49 -1.3(6) . . . . ?
C52 C47 C68 O13 156.3(4) . . . . ?
C52 C47 C68 O14 -23.7(5) . . . . ?
C52 C51 C56 C55 179.8(5) . . . . ?
C53 C50 C51 C52 -178.3(4) . . . . ?
C53 C50 C51 C56 1.8(6) . . . . ?
C53 C54 C55 C56 1.4(8) . . . . ?
C54 C55 C56 C51 -1.3(8) . . . . ?
C56 C51 C52 C47 179.1(4) . . . . ?
C57 C49 C50 C51 176.6(4) . . . . ?
C57 C49 C50 C53 -3.5(6) . . . . ?
C57 C58 C59 O16 1.6(5) . . . . ?
C57 C58 C59 C60 -177.6(3) . . . . ?
C57 C58 C63 C62 174.2(3) . . . . ?
C57 C58 C63 C64 -7.7(5) . . . . ?
C58 C59 C60 C61 1.4(6) . . . . ?
C58 C59 C60 C69 -178.4(3) . . . . ?
C58 C63 C64 C65 176.7(4) . . . . ?
C59 C58 C63 C62 -4.3(5) . . . . ?
C59 C58 C63 C64 173.8(3) . . . . ?
C59 C60 C61 C62 -0.4(6) . . . . ?
C59 C60 C69 O17 4.0(5) . . . . ?
C59 C60 C69 O18 -176.7(3) . . . . ?
C60 C61 C62 C63 -2.9(6) . . . . ?
C60 C61 C62 C67 178.6(4) . . . . ?
C61 C60 C69 O17 -175.8(4) . . . . ?
C61 C60 C69 O18 3.5(6) . . . . ?
C61 C62 C63 C58 5.3(6) . . . . ?
C61 C62 C63 C64 -173.0(4) . . . . ?
C61 C62 C67 C66 176.8(4) . . . . ?
C62 C63 C64 C65 -5.1(6) . . . . ?
C63 C58 C59 O16 -179.9(3) . . . . ?
C63 C58 C59 C60 0.9(5) . . . . ?
C63 C62 C67 C66 -1.6(7) . . . . ?
C63 C64 C65 C66 0.7(7) . . . . ?
C64 C65 C66 C67 3.5(7) . . . . ?
C65 C66 C67 C62 -3.0(7) . . . . ?
C67 C62 C63 C58 -176.3(4) . . . . ?
C67 C62 C63 C64 5.5(6) . . . . ?
C68 C47 C48 O15 -4.2(6) . . . . ?
C68 C47 C48 C49 175.2(4) . . . . ?
C68 C47 C52 C51 -176.0(4) . . . . ?
C69 Gd2 O1 C22 135.3(4) 2_645 . . . ?
C69 Gd2 O14 C68 -135.8(4) 2_645 . . . ?
C69 C60 C61 C62 179.4(4) . . . . ?
C71 N1 C70 O21 -176.6(5) . . . . ?
C72 N1 C70 O21 0.5(8) . . . . ?
C74 N2 C73 O22 -172.1(15) . . . . ?
C75 N2 C73 O22 5(2) . . . . ?
C77 N3 C76 O23 -0.2(10) . . . . ?
C78 N3 C76 O23 176.4(6) . . . . ?
C80 N4 C79 O24 20(3) . . . . ?
C80 N4 C79 O24A 159(3) . . . . ?
C81 N4 C79 O24 -161.3(18) . . . . ?
C81 N4 C79 O24A -22(4) . . . . ?
####################################################################### 
# 
# 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_Tb-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024570'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C73.5 H53 N1.5 O22 Tb2, C3 H6 N O, C3 H7 N O'
_chemical_formula_sum            'C79.50 H71.5 N3.50 O24 Tb2'
_chemical_formula_weight         1777.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O6N2Tb2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0878(3)
_cell_length_b                   29.4702(7)
_cell_length_c                   18.4237(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.034(2)
_cell_angle_gamma                90.00
_cell_volume                     7313.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10302
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2273
_cell_measurement_theta_min      2.8986
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.74580
_exptl_absorpt_correction_T_min  0.67933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3558
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31944
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00    5.00   1.0000   54.8200
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   25.00   1.0000   54.8200
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   80.00   1.0000   54.8200
omega____ theta____ kappa____ phi______ frames
    -       19.7104 -178.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   79.00   1.0000   54.8200
omega____ theta____ kappa____ phi______ frames
    -       19.7104    0.0000    0.0000 117
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0320665000
_diffrn_orient_matrix_UB_12      -0.0173461000
_diffrn_orient_matrix_UB_13      -0.0199735000
_diffrn_orient_matrix_UB_21      -0.0411708000
_diffrn_orient_matrix_UB_22      0.0148196000
_diffrn_orient_matrix_UB_23      -0.0054474000
_diffrn_orient_matrix_UB_31      0.0070450000
_diffrn_orient_matrix_UB_32      0.0076850000
_diffrn_orient_matrix_UB_33      -0.0345276000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11260
_reflns_number_total             15387
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15387
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Tb1 Tb 0.313139(9) 0.743645(5) 0.678142(7) 0.02092(4) Uani 1 1 d U . .
Tb2 Tb 0.173202(9) 0.670476(5) 0.826499(8) 0.02284(4) Uani 1 1 d U . .
O1 O 0.29875(15) 0.81640(7) 0.61125(11) 0.0360(6) Uani 1 1 d . . .
O24 O 0.2089(4) 0.63549(18) 0.4974(4) 0.179(3) Uiso 0.734(5) 1 d PD A 1
O2 O 0.41288(15) 0.81322(7) 0.72161(11) 0.0333(6) Uani 1 1 d . . .
O3 O 0.54219(16) 0.87624(8) 0.76377(11) 0.0397(6) Uani 1 1 d . . .
H3 H 0.5124 0.8527 0.7663 0.060 Uiso 1 1 calc R . .
O4 O 0.31008(16) 0.66474(7) 0.67741(11) 0.0379(6) Uani 1 1 d . . .
O5 O 0.25140(15) 0.62426(7) 0.75682(11) 0.0378(6) Uani 1 1 d . . .
O6 O 0.27303(16) 0.53831(8) 0.76491(14) 0.0571(7) Uani 1 1 d . . .
H6 H 0.2552 0.5635 0.7748 0.086 Uiso 1 1 calc R . .
O7 O 0.34482(14) 0.68224(8) 0.87700(12) 0.0409(7) Uani 1 1 d . . .
O8 O 0.40708(15) 0.72299(8) 0.80017(11) 0.0380(6) Uani 1 1 d U . .
O9 O 0.59118(15) 0.74164(9) 0.83572(11) 0.0497(7) Uani 1 1 d . . .
H9 H 0.5344 0.7388 0.8076 0.074 Uiso 1 1 calc R . .
O10 O 0.11492(17) 0.69551(9) 0.70318(12) 0.0492(7) Uani 1 1 d . . .
O11 O 0.14057(14) 0.74126(8) 0.61619(12) 0.0421(7) Uani 1 1 d . . .
O12 O -0.01258(14) 0.77173(8) 0.51053(12) 0.0381(6) Uani 1 1 d . . .
H12 H 0.0423 0.7736 0.5418 0.057 Uiso 1 1 calc R . .
O13 O 0.17471(16) 0.74842(7) 0.83614(11) 0.0375(6) Uani 1 1 d . . .
O14 O 0.24125(14) 0.78559(7) 0.75778(11) 0.0357(6) Uani 1 1 d U . .
O15 O 0.24668(15) 0.87394(8) 0.77308(13) 0.0450(6) Uani 1 1 d . . .
H15 H 0.2610 0.8496 0.7573 0.068 Uiso 1 1 calc R . .
O16 O 0.16273(15) 0.60031(7) 0.89095(11) 0.0379(6) Uani 1 1 d . . .
O17 O 0.06149(15) 0.60498(8) 0.77554(11) 0.0372(6) Uani 1 1 d . . .
O18 O -0.05028(16) 0.53807(8) 0.71584(11) 0.0395(6) Uani 1 1 d . . .
H18 H -0.0253 0.5634 0.7196 0.059 Uiso 1 1 calc R . .
O19 O 0.28530(17) 0.72423(8) 0.54294(11) 0.0448(7) Uani 1 1 d DU . .
O20 O 0.01159(15) 0.68706(9) 0.84293(13) 0.0498(7) Uani 1 1 d U . .
H20A H 0.0176 0.6972 0.8890 0.075 Uiso 1 1 d R . .
H20B H -0.0254 0.6625 0.8359 0.075 Uiso 1 1 d R . .
O21 O 0.19421(15) 0.69325(8) 0.95869(10) 0.0393(6) Uani 1 1 d . . .
H21A H 0.2001 0.7223 0.9630 0.059 Uiso 1 1 d R . .
H21B H 0.2469 0.6808 0.9879 0.059 Uiso 1 1 d R . .
O22 O 0.46963(15) 0.73228(9) 0.65847(12) 0.0474(7) Uani 1 1 d . . .
O23 O 0.1674(2) 0.35371(12) 0.19604(17) 0.0830(11) Uani 1 1 d . . .
N1 N 0.6322(2) 0.72811(12) 0.66573(16) 0.0517(8) Uani 1 1 d U . .
N2 N 0.3742(5) 0.6817(3) 0.4766(4) 0.103(2) Uani 0.50 1 d PDU . .
N3 N 0.2686(2) 0.41221(12) 0.19215(18) 0.0631(10) Uani 1 1 d . . .
N4 N 0.1393(3) 0.57372(14) 0.5242(2) 0.1152(16) Uiso 1 1 d D A .
C1 C 0.3712(2) 0.83486(10) 0.66159(16) 0.0268(8) Uani 1 1 d . . .
C1B C 0.5490(5) 0.4751(3) 0.5930(4) 0.0467(14) Uani 0.490(3) 1 d PU B 1
H1B H 0.5743 0.4492 0.5765 0.056 Uiso 0.490(3) 1 calc PR B 1
C2 C 0.4060(2) 0.88112(10) 0.64866(15) 0.0269(8) Uani 1 1 d . . .
C3 C 0.3564(2) 0.90567(11) 0.58538(16) 0.0323(9) Uani 1 1 d . . .
H3A H 0.3012 0.8930 0.5506 0.039 Uiso 1 1 calc R . .
C4 C 0.3869(2) 0.94911(11) 0.57210(17) 0.0352(9) Uani 1 1 d . . .
C5 C 0.3354(2) 0.97386(11) 0.50697(19) 0.0460(10) Uani 1 1 d D . .
H5 H 0.2831 0.9602 0.4706 0.055 Uiso 1 1 calc R . .
C6 C 0.3608(3) 1.01744(12) 0.4962(2) 0.0522(11) Uani 1 1 d D . .
H6A H 0.3234 1.0342 0.4549 0.063 Uiso 1 1 calc R . .
C7 C 0.4435(3) 1.03644(12) 0.54810(19) 0.0508(11) Uani 1 1 d U . .
H7 H 0.4622 1.0658 0.5402 0.061 Uiso 1 1 calc R . .
C8 C 0.4975(2) 1.01323(12) 0.60994(17) 0.0409(9) Uani 1 1 d U . .
H8 H 0.5533 1.0268 0.6427 0.049 Uiso 1 1 calc R . .
C9 C 0.4712(2) 0.96891(11) 0.62577(16) 0.0303(8) Uani 1 1 d . . .
C10 C 0.5240(2) 0.94329(10) 0.69094(16) 0.0278(8) Uani 1 1 d . . .
C11 C 0.4905(2) 0.90042(11) 0.70187(16) 0.0276(8) Uani 1 1 d . . .
C12 C 0.3004(2) 0.62813(11) 0.70917(16) 0.0293(8) Uani 1 1 d . . .
C13 C 0.3498(2) 0.58619(11) 0.69199(15) 0.0282(8) Uani 1 1 d U B .
C14 C 0.3374(2) 0.54300(11) 0.72240(17) 0.0324(8) Uani 1 1 d . . .
C15 C 0.3904(2) 0.50557(11) 0.71315(16) 0.0294(8) Uani 1 1 d . . .
C16 C 0.4540(2) 0.50913(12) 0.66739(17) 0.0365(9) Uani 1 1 d . . .
C17 C 0.5088(3) 0.47068(13) 0.65301(19) 0.0496(10) Uani 1 1 d U B .
H17A H 0.4887 0.4416 0.6612 0.059 Uiso 0.510(3) 1 calc PR B 2
H17 H 0.5169 0.4444 0.6822 0.059 Uiso 0.490(3) 1 calc PR B 1
C18A C 0.5940(5) 0.4765(3) 0.6262(4) 0.0467(14) Uani 0.510(3) 1 d PU B 2
H18A H 0.6350 0.4520 0.6247 0.056 Uiso 0.510(3) 1 calc PR B 2
C19 C 0.5539(5) 0.5145(3) 0.5570(4) 0.0513(9) Uani 0.490(3) 1 d PU B 1
H19 H 0.5904 0.5159 0.5223 0.062 Uiso 0.490(3) 1 calc PR B 1
C19A C 0.6144(5) 0.5195(3) 0.6025(4) 0.0513(9) Uani 0.510(3) 1 d PU B 2
H19A H 0.6661 0.5231 0.5811 0.062 Uiso 0.510(3) 1 calc PR B 2
C20 C 0.5062(5) 0.5520(3) 0.5708(4) 0.0509(7) Uani 0.490(3) 1 d PU B 1
H20 H 0.5076 0.5786 0.5440 0.061 Uiso 0.490(3) 1 calc PR B 1
C20A C 0.5590(5) 0.5563(3) 0.6106(4) 0.0509(7) Uani 0.510(3) 1 d PU B 2
H20C H 0.5735 0.5845 0.5937 0.061 Uiso 0.510(3) 1 calc PR B 2
C21 C 0.4534(6) 0.5507(3) 0.6271(4) 0.0474(8) Uani 0.490(3) 1 d PU B 1
C21A C 0.4787(6) 0.5528(3) 0.6444(4) 0.0474(8) Uani 0.510(3) 1 d PU B 2
C22 C 0.4150(3) 0.58929(12) 0.64988(19) 0.0466(10) Uani 1 1 d U . .
H22 H 0.4336 0.6177 0.6366 0.056 Uiso 0.490(3) 1 calc PR B 1
H22A H 0.4178 0.6161 0.6240 0.056 Uiso 0.510(3) 1 calc PR B 2
C23 C 0.6191(2) 0.96121(11) 0.74698(17) 0.0314(8) Uani 1 1 d . . .
H23A H 0.6444 0.9382 0.7854 0.038 Uiso 1 1 calc R . .
H23B H 0.6681 0.9654 0.7200 0.038 Uiso 1 1 calc R . .
C24 C 0.4160(2) 0.70008(11) 0.86027(17) 0.0322(9) Uani 1 1 d U . .
C25 C 0.5196(2) 0.69500(11) 0.91444(16) 0.0290(8) Uani 1 1 d . . .
C26 C 0.5334(2) 0.66923(11) 0.97819(16) 0.0293(8) Uani 1 1 d . . .
H26 H 0.4786 0.6564 0.9889 0.035 Uiso 1 1 calc R . .
C27 C 0.6294(2) 0.66164(11) 1.02839(16) 0.0298(8) Uani 1 1 d . . .
C28 C 0.6450(2) 0.63340(12) 1.09213(17) 0.0395(10) Uani 1 1 d . . .
H28 H 0.5904 0.6206 1.1031 0.047 Uiso 1 1 calc R . .
C29 C 0.7373(3) 0.62418(13) 1.13812(18) 0.0470(11) Uani 1 1 d . . .
H29 H 0.7455 0.6056 1.1803 0.056 Uiso 1 1 calc R . .
C30 C 0.8202(2) 0.64279(13) 1.12166(17) 0.0436(10) Uani 1 1 d . . .
H30 H 0.8837 0.6360 1.1525 0.052 Uiso 1 1 calc R . .
C31 C 0.8084(2) 0.67078(11) 1.06058(17) 0.0334(9) Uani 1 1 d . . .
H31 H 0.8644 0.6829 1.0508 0.040 Uiso 1 1 calc R . .
C32 C 0.7132(2) 0.68194(11) 1.01157(15) 0.0267(8) Uani 1 1 d . . .
C33 C 0.69821(19) 0.71089(11) 0.94788(15) 0.0251(8) Uani 1 1 d . . .
C34 C 0.6027(2) 0.71585(11) 0.89904(15) 0.0293(8) Uani 1 1 d . . .
C35 C 0.0846(2) 0.71495(11) 0.64030(17) 0.0324(9) Uani 1 1 d . . .
C36 C -0.0171(2) 0.70680(11) 0.59087(15) 0.0287(8) Uani 1 1 d . . .
C37 C -0.0677(2) 0.66956(12) 0.60318(17) 0.0362(9) Uani 1 1 d . . .
H37 H -0.0389 0.6511 0.6447 0.043 Uiso 1 1 calc R . .
C38 C -0.1618(2) 0.65830(12) 0.55519(17) 0.0359(9) Uani 1 1 d . . .
C39 C -0.2074(2) 0.61595(13) 0.5607(2) 0.0522(11) Uani 1 1 d . . .
H39 H -0.1761 0.5955 0.5985 0.063 Uiso 1 1 calc R . .
C40 C -0.2965(3) 0.60523(15) 0.5110(2) 0.0652(12) Uani 1 1 d . . .
H40 H -0.3248 0.5770 0.5135 0.078 Uiso 1 1 calc R . .
C41 C -0.3451(3) 0.63623(14) 0.4567(2) 0.0582(12) Uani 1 1 d . . .
H41 H -0.4070 0.6288 0.4240 0.070 Uiso 1 1 calc R . .
C42 C -0.3054(2) 0.67719(13) 0.44974(19) 0.0432(10) Uani 1 1 d . . .
H42 H -0.3406 0.6974 0.4129 0.052 Uiso 1 1 calc R . .
C43 C -0.2103(2) 0.68971(11) 0.49804(16) 0.0283(8) Uani 1 1 d . . .
C44 C -0.16190(19) 0.73030(11) 0.48767(15) 0.0253(8) Uani 1 1 d . . .
C45 C -0.06331(19) 0.73616(11) 0.52893(15) 0.0258(8) Uani 1 1 d . . .
C46 C 0.7852(2) 0.73388(11) 0.92979(15) 0.0288(8) Uani 1 1 d . . .
H46A H 0.7614 0.7481 0.8803 0.035 Uiso 1 1 calc R . .
H46B H 0.8330 0.7108 0.9266 0.035 Uiso 1 1 calc R . .
C47 C 0.1859(2) 0.78369(11) 0.80074(16) 0.0267(7) Uani 1 1 d U . .
C48 C 0.1317(2) 0.82492(10) 0.80993(16) 0.0285(8) Uani 1 1 d . . .
C49 C 0.0455(2) 0.82139(12) 0.83078(17) 0.0365(9) Uani 1 1 d . . .
H49 H 0.0254 0.7928 0.8417 0.044 Uiso 1 1 calc R . .
C50 C -0.0126(2) 0.85877(12) 0.83626(17) 0.0366(9) Uani 1 1 d . . .
C51 C -0.1018(2) 0.85461(14) 0.8576(2) 0.0558(11) Uani 1 1 d . . .
H51 H -0.1222 0.8260 0.8685 0.067 Uiso 1 1 calc R . .
C52 C -0.1570(3) 0.89114(15) 0.8624(2) 0.0637(12) Uani 1 1 d . . .
H52 H -0.2153 0.8876 0.8758 0.076 Uiso 1 1 calc R . .
C53 C -0.1267(3) 0.93402(14) 0.84739(19) 0.0535(11) Uani 1 1 d . . .
H53 H -0.1652 0.9591 0.8509 0.064 Uiso 1 1 calc R . .
C54 C -0.0412(2) 0.94004(12) 0.82744(18) 0.0423(10) Uani 1 1 d . . .
H54 H -0.0217 0.9692 0.8189 0.051 Uiso 1 1 calc R . .
C55 C 0.0180(2) 0.90264(11) 0.81963(16) 0.0316(8) Uani 1 1 d . . .
C56 C 0.1055(2) 0.90749(11) 0.79648(16) 0.0295(8) Uani 1 1 d . . .
C57 C 0.1594(2) 0.86915(11) 0.79302(17) 0.0304(8) Uani 1 1 d . . .
C58 C 0.0948(2) 0.58322(11) 0.83812(17) 0.0313(8) Uani 1 1 d . . .
C59 C 0.0523(2) 0.53790(11) 0.84597(16) 0.0287(8) Uani 1 1 d . . .
C60 C 0.0833(2) 0.51525(11) 0.91389(17) 0.0361(9) Uani 1 1 d . . .
H60 H 0.1317 0.5284 0.9539 0.043 Uiso 1 1 calc R . .
C61 C 0.0442(2) 0.47279(12) 0.92511(17) 0.0376(9) Uani 1 1 d . . .
C62 C 0.0784(3) 0.44941(13) 0.99554(19) 0.0499(11) Uani 1 1 d . . .
H62 H 0.1297 0.4617 1.0345 0.060 Uiso 1 1 calc R . .
C63 C 0.0369(3) 0.40910(14) 1.0066(2) 0.0580(12) Uani 1 1 d . . .
H63 H 0.0615 0.3933 1.0519 0.070 Uiso 1 1 calc R . .
C64 C -0.0426(3) 0.39198(13) 0.9491(2) 0.0547(11) Uani 1 1 d . . .
H64 H -0.0731 0.3654 0.9578 0.066 Uiso 1 1 calc R . .
C65 C -0.0772(2) 0.41284(12) 0.88063(18) 0.0396(9) Uani 1 1 d . . .
H65 H -0.1307 0.4004 0.8437 0.048 Uiso 1 1 calc R . .
C66 C -0.0327(2) 0.45349(11) 0.86476(17) 0.0308(8) Uani 1 1 d . . .
C67 C -0.0629(2) 0.47572(11) 0.79276(16) 0.0292(8) Uani 1 1 d . . .
C68 C -0.0203(2) 0.51655(11) 0.78546(16) 0.0299(8) Uani 1 1 d . . .
C69 C 0.1370(2) 0.95330(11) 0.77413(17) 0.0330(8) Uani 1 1 d . . .
H69A H 0.1492 0.9735 0.8175 0.040 Uiso 1 1 calc R . .
H69B H 0.1992 0.9496 0.7622 0.040 Uiso 1 1 calc R . .
C70 C 0.5539(2) 0.74929(14) 0.67037(19) 0.0455(10) Uani 1 1 d . . .
H70 H 0.5610 0.7798 0.6837 0.055 Uiso 1 1 calc R . .
C71 C 0.6266(3) 0.68071(16) 0.6458(3) 0.0837(13) Uani 1 1 d U . .
H71A H 0.6022 0.6776 0.5916 0.126 Uiso 1 1 calc R . .
H71B H 0.5824 0.6655 0.6687 0.126 Uiso 1 1 calc R . .
H71C H 0.6915 0.6674 0.6636 0.126 Uiso 1 1 calc R . .
C72 C 0.7288(3) 0.74876(16) 0.6838(2) 0.0732(14) Uani 1 1 d U . .
H72A H 0.7756 0.7305 0.7206 0.110 Uiso 1 1 calc R . .
H72B H 0.7260 0.7785 0.7044 0.110 Uiso 1 1 calc R . .
H72C H 0.7492 0.7511 0.6387 0.110 Uiso 1 1 calc R . .
C73 C 0.3119(6) 0.6918(3) 0.5177(5) 0.108(3) Uani 0.50 1 d PDU . .
C74 C 0.4263(6) 0.7132(3) 0.4636(5) 0.076(2) Uani 0.50 1 d PU . .
C75 C 0.3817(7) 0.6387(4) 0.4458(6) 0.100(3) Uani 0.50 1 d PU . .
C76 C 0.1914(3) 0.39310(18) 0.2055(2) 0.0713(15) Uani 1 1 d . . .
H76 H 0.1509 0.4118 0.2243 0.086 Uiso 1 1 calc R . .
C77 C 0.2888(4) 0.46028(18) 0.2013(3) 0.1020(19) Uani 1 1 d U . .
H77A H 0.2667 0.4749 0.1527 0.153 Uiso 1 1 calc R . .
H77B H 0.3589 0.4650 0.2228 0.153 Uiso 1 1 calc R . .
H77C H 0.2543 0.4729 0.2344 0.153 Uiso 1 1 calc R . .
C78 C 0.3361(4) 0.3863(2) 0.1631(3) 0.126(2) Uani 1 1 d U . .
H78A H 0.3277 0.3546 0.1713 0.189 Uiso 1 1 calc R . .
H78B H 0.4031 0.3951 0.1889 0.189 Uiso 1 1 calc R . .
H78C H 0.3225 0.3920 0.1097 0.189 Uiso 1 1 calc R . .
C79 C 0.1437(5) 0.61860(19) 0.5153(4) 0.194(4) Uiso 1 1 d D . .
C80 C 0.1982(4) 0.54004(17) 0.5002(3) 0.143(3) Uiso 1 1 d D . .
H80A H 0.2440 0.5265 0.5440 0.215 Uiso 1 1 calc R A .
H80B H 0.2344 0.5542 0.4695 0.215 Uiso 1 1 calc R . .
H80C H 0.1554 0.5170 0.4711 0.215 Uiso 1 1 calc R . .
C81 C 0.0666(4) 0.5640(2) 0.5630(3) 0.178(3) Uiso 1 1 d D . .
H81A H 0.0238 0.5898 0.5594 0.267 Uiso 1 1 calc R A .
H81B H 0.0997 0.5577 0.6154 0.267 Uiso 1 1 calc R . .
H81C H 0.0280 0.5381 0.5401 0.267 Uiso 1 1 calc R . .
O24A O 0.1200(10) 0.6527(2) 0.5363(8) 0.179(3) Uiso 0.266(5) 1 d PD A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.452(2) . ?
Tb1 O2 2.482(2) . ?
Tb1 O4 2.326(2) . ?
Tb1 O8 2.3309(19) . ?
Tb1 O11 2.3649(19) . ?
Tb1 O14 2.362(2) . ?
Tb1 O19 2.473(2) . ?
Tb1 O22 2.360(2) . ?
Tb1 C1 2.852(3) . ?
Tb2 O5 2.355(2) . ?
Tb2 O7 2.3480(19) . ?
Tb2 O10 2.299(2) . ?
Tb2 O13 2.303(2) . ?
Tb2 O16 2.410(2) . ?
Tb2 O17 2.494(2) . ?
Tb2 O20 2.433(2) . ?
Tb2 O21 2.4591(19) . ?
Tb2 C58 2.831(3) . ?
O1 C1 1.282(3) . ?
O24 C79 1.174(7) . ?
O2 C1 1.263(3) . ?
O3 C11 1.361(3) . ?
O4 C12 1.254(4) . ?
O5 C12 1.271(4) . ?
O6 C14 1.368(4) . ?
O7 C24 1.248(4) . ?
O8 C24 1.271(4) . ?
O9 C34 1.362(3) . ?
O10 C35 1.250(4) . ?
O11 C35 1.275(4) . ?
O12 C45 1.366(4) . ?
O13 C47 1.262(4) . ?
O14 C47 1.264(4) . ?
O15 C57 1.389(4) . ?
O16 C58 1.253(3) . ?
O17 C58 1.282(3) . ?
O18 C68 1.381(3) . ?
O19 C73 1.170(7) . ?
O22 C70 1.248(4) . ?
O23 C76 1.207(6) . ?
N1 C70 1.292(4) . ?
N1 C71 1.441(5) . ?
N1 C72 1.438(5) . ?
N2 C73 1.350(8) . ?
N2 C74 1.249(11) . ?
N2 C75 1.405(13) . ?
N3 C76 1.311(5) . ?
N3 C77 1.445(6) . ?
N3 C78 1.439(6) . ?
N4 C79 1.336(6) . ?
N4 C80 1.443(6) . ?
N4 C81 1.440(4) . ?
C1 C2 1.491(4) . ?
C1B C17 1.389(8) . ?
C1B C19 1.348(11) . ?
C2 C3 1.376(4) . ?
C2 C11 1.420(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.410(4) . ?
C4 C9 1.429(4) . ?
C5 C6 1.363(4) . ?
C6 C7 1.390(5) . ?
C7 C8 1.355(4) . ?
C8 C9 1.411(4) . ?
C9 C10 1.428(4) . ?
C10 C11 1.384(4) . ?
C10 C23 1.527(4) . ?
C12 C13 1.497(4) . ?
C13 C14 1.422(4) . ?
C13 C22 1.369(4) . ?
C14 C15 1.370(4) . ?
C15 C16 1.403(4) . ?
C15 C23 1.524(4) 2_646 ?
C16 C17 1.439(5) . ?
C16 C21 1.431(9) . ?
C16 C21A 1.430(9) . ?
C17 C18A 1.435(8) . ?
C18A C19A 1.397(11) . ?
C19 C20 1.357(11) . ?
C19A C20A 1.372(10) . ?
C20 C21 1.442(11) . ?
C20A C21A 1.445(11) . ?
C21 C22 1.377(9) . ?
C21A C22 1.423(9) . ?
C23 C15 1.524(4) 2_656 ?
C24 C25 1.515(4) . ?
C25 C26 1.364(4) . ?
C25 C34 1.422(4) . ?
C26 C27 1.415(4) . ?
C27 C28 1.403(4) . ?
C27 C32 1.437(4) . ?
C28 C29 1.355(4) . ?
C29 C30 1.402(5) . ?
C30 C31 1.366(4) . ?
C31 C32 1.418(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.390(4) . ?
C33 C46 1.521(4) . ?
C35 C36 1.475(4) . ?
C36 C37 1.363(4) . ?
C36 C45 1.428(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.421(5) . ?
C38 C43 1.418(4) . ?
C39 C40 1.357(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.353(5) . ?
C42 C43 1.422(4) . ?
C43 C44 1.418(4) . ?
C44 C45 1.385(4) . ?
C44 C46 1.530(4) 4_475 ?
C46 C44 1.530(4) 4_676 ?
C47 C48 1.472(4) . ?
C48 C49 1.380(4) . ?
C48 C57 1.421(4) . ?
C49 C50 1.394(5) . ?
C50 C51 1.428(5) . ?
C50 C55 1.424(5) . ?
C51 C52 1.346(5) . ?
C52 C53 1.387(6) . ?
C53 C54 1.371(5) . ?
C54 C55 1.415(5) . ?
C55 C56 1.425(4) . ?
C56 C57 1.373(4) . ?
C56 C69 1.515(4) . ?
C58 C59 1.488(4) . ?
C59 C60 1.372(4) . ?
C59 C68 1.420(4) . ?
C60 C61 1.406(5) . ?
C61 C62 1.423(4) . ?
C61 C66 1.424(4) . ?
C62 C63 1.365(5) . ?
C63 C64 1.392(5) . ?
C64 C65 1.358(5) . ?
C65 C66 1.422(4) . ?
C66 C67 1.428(4) . ?
C67 C68 1.369(4) . ?
C67 C69 1.514(4) 2_546 ?
C69 C67 1.514(4) 2_556 ?
C79 O24A 1.161(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 52.80(6) . . ?
O1 Tb1 O19 74.37(7) . . ?
O1 Tb1 C1 26.62(7) . . ?
O2 Tb1 C1 26.22(7) . . ?
O4 Tb1 O1 150.79(7) . . ?
O4 Tb1 O2 146.68(7) . . ?
O4 Tb1 O8 75.45(7) . . ?
O4 Tb1 O11 87.29(8) . . ?
O4 Tb1 O14 121.09(8) . . ?
O4 Tb1 O19 76.44(7) . . ?
O4 Tb1 O22 82.75(8) . . ?
O4 Tb1 C1 161.29(8) . . ?
O8 Tb1 O1 130.78(7) . . ?
O8 Tb1 O2 78.27(7) . . ?
O8 Tb1 O11 132.12(8) . . ?
O8 Tb1 O14 76.30(7) . . ?
O8 Tb1 O19 142.09(8) . . ?
O8 Tb1 O22 79.58(8) . . ?
O8 Tb1 C1 104.46(8) . . ?
O11 Tb1 O1 82.04(8) . . ?
O11 Tb1 O2 125.81(8) . . ?
O11 Tb1 O19 70.71(8) . . ?
O11 Tb1 C1 105.24(8) . . ?
O14 Tb1 O1 82.37(7) . . ?
O14 Tb1 O2 70.88(7) . . ?
O14 Tb1 O11 75.41(7) . . ?
O14 Tb1 O19 140.96(7) . . ?
O14 Tb1 C1 76.21(8) . . ?
O19 Tb1 O2 115.08(7) . . ?
O19 Tb1 C1 94.37(8) . . ?
O22 Tb1 O1 89.44(8) . . ?
O22 Tb1 O2 72.59(8) . . ?
O22 Tb1 O11 142.75(8) . . ?
O22 Tb1 O14 139.42(7) . . ?
O22 Tb1 O19 72.07(7) . . ?
O22 Tb1 C1 78.89(9) . . ?
O5 Tb2 O16 83.01(8) . . ?
O5 Tb2 O17 72.03(7) . . ?
O5 Tb2 O20 142.03(8) . . ?
O5 Tb2 O21 139.28(7) . . ?
O5 Tb2 C58 76.76(8) . . ?
O7 Tb2 O5 73.12(8) . . ?
O7 Tb2 O16 97.81(7) . . ?
O7 Tb2 O17 136.59(8) . . ?
O7 Tb2 O20 144.45(8) . . ?
O7 Tb2 O21 75.88(7) . . ?
O7 Tb2 C58 118.89(8) . . ?
O10 Tb2 O5 74.67(8) . . ?
O10 Tb2 O7 111.86(8) . . ?
O10 Tb2 O13 75.45(8) . . ?
O10 Tb2 O16 134.93(8) . . ?
O10 Tb2 O17 82.71(8) . . ?
O10 Tb2 O20 88.98(8) . . ?
O10 Tb2 O21 142.71(8) . . ?
O10 Tb2 C58 109.38(9) . . ?
O13 Tb2 O5 128.58(8) . . ?
O13 Tb2 O7 80.62(8) . . ?
O13 Tb2 O16 144.88(7) . . ?
O13 Tb2 O17 142.32(7) . . ?
O13 Tb2 O20 77.17(8) . . ?
O13 Tb2 O21 69.87(7) . . ?
O13 Tb2 C58 153.50(9) . . ?
O16 Tb2 O17 53.02(6) . . ?
O16 Tb2 O20 85.21(8) . . ?
O16 Tb2 O21 75.71(7) . . ?
O16 Tb2 C58 26.11(7) . . ?
O17 Tb2 C58 26.92(7) . . ?
O20 Tb2 O17 72.06(8) . . ?
O20 Tb2 O21 70.58(7) . . ?
O20 Tb2 C58 76.89(9) . . ?
O21 Tb2 O17 117.62(7) . . ?
O21 Tb2 C58 96.28(8) . . ?
C1 O1 Tb1 94.39(17) . . ?
C1 O2 Tb1 93.48(17) . . ?
C12 O4 Tb1 149.5(2) . . ?
C12 O5 Tb2 139.5(2) . . ?
C24 O7 Tb2 140.59(19) . . ?
C24 O8 Tb1 149.55(19) . . ?
C35 O10 Tb2 171.4(2) . . ?
C35 O11 Tb1 120.22(18) . . ?
C47 O13 Tb2 141.4(2) . . ?
C47 O14 Tb1 145.2(2) . . ?
C58 O16 Tb2 96.04(19) . . ?
C58 O17 Tb2 91.38(17) . . ?
C73 O19 Tb1 127.9(5) . . ?
C70 O22 Tb1 143.1(2) . . ?
C70 N1 C71 120.1(3) . . ?
C70 N1 C72 123.3(4) . . ?
C72 N1 C71 116.6(3) . . ?
C73 N2 C75 124.3(9) . . ?
C74 N2 C73 117.3(9) . . ?
C74 N2 C75 118.4(9) . . ?
C76 N3 C77 123.1(4) . . ?
C76 N3 C78 121.2(4) . . ?
C78 N3 C77 115.7(4) . . ?
C79 N4 C80 126.3(5) . . ?
C79 N4 C81 108.8(5) . . ?
C81 N4 C80 124.9(5) . . ?
O1 C1 Tb1 58.99(15) . . ?
O1 C1 C2 120.1(2) . . ?
O2 C1 Tb1 60.30(15) . . ?
O2 C1 O1 119.1(3) . . ?
O2 C1 C2 120.8(2) . . ?
C2 C1 Tb1 175.3(2) . . ?
C19 C1B C17 124.3(7) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C11 119.3(3) . . ?
C11 C2 C1 120.3(3) . . ?
C2 C3 C4 121.7(3) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 C9 119.3(3) . . ?
C5 C4 C9 119.6(3) . . ?
C6 C5 C4 121.3(3) . . ?
C5 C6 C7 118.8(3) . . ?
C8 C7 C6 121.7(3) . . ?
C7 C8 C9 121.6(3) . . ?
C8 C9 C4 116.8(3) . . ?
C8 C9 C10 124.0(3) . . ?
C10 C9 C4 119.2(3) . . ?
C9 C10 C23 121.5(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C23 119.1(3) . . ?
O3 C11 C2 120.2(3) . . ?
O3 C11 C10 118.6(2) . . ?
C10 C11 C2 121.2(3) . . ?
O4 C12 O5 123.7(3) . . ?
O4 C12 C13 119.4(3) . . ?
O5 C12 C13 116.9(3) . . ?
C14 C13 C12 122.5(3) . . ?
C22 C13 C12 119.7(3) . . ?
C22 C13 C14 117.6(3) . . ?
O6 C14 C13 119.6(3) . . ?
O6 C14 C15 117.8(3) . . ?
C15 C14 C13 122.5(3) . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 C23 120.2(3) . 2_646 ?
C16 C15 C23 121.0(3) . 2_646 ?
C15 C16 C17 121.6(3) . . ?
C15 C16 C21 117.9(4) . . ?
C15 C16 C21A 120.0(4) . . ?
C21 C16 C17 120.0(4) . . ?
C21A C16 C17 117.6(4) . . ?
C1B C17 C16 116.0(4) . . ?
C18A C17 C16 121.2(4) . . ?
C19A C18A C17 119.0(6) . . ?
C1B C19 C20 120.7(7) . . ?
C20A C19A C18A 120.6(7) . . ?
C19 C20 C21 120.1(7) . . ?
C19A C20A C21A 122.1(7) . . ?
C16 C21 C20 118.1(7) . . ?
C22 C21 C16 119.5(6) . . ?
C22 C21 C20 121.9(7) . . ?
C16 C21A C20A 118.8(7) . . ?
C22 C21A C16 116.5(6) . . ?
C22 C21A C20A 124.4(7) . . ?
C13 C22 C21 120.4(5) . . ?
C13 C22 C21A 122.2(4) . . ?
C15 C23 C10 116.1(2) 2_656 . ?
O7 C24 O8 123.9(3) . . ?
O7 C24 C25 119.0(3) . . ?
O8 C24 C25 117.2(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 C34 119.6(2) . . ?
C34 C25 C24 121.1(3) . . ?
C25 C26 C27 121.2(3) . . ?
C26 C27 C32 118.8(3) . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 C32 119.3(3) . . ?
C29 C28 C27 121.9(3) . . ?
C28 C29 C30 119.6(3) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C32 121.9(3) . . ?
C31 C32 C27 116.7(3) . . ?
C33 C32 C27 119.8(2) . . ?
C33 C32 C31 123.4(3) . . ?
C32 C33 C46 121.1(2) . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 C46 120.1(3) . . ?
O9 C34 C25 120.9(2) . . ?
O9 C34 C33 117.5(3) . . ?
C33 C34 C25 121.5(3) . . ?
O10 C35 O11 121.5(3) . . ?
O10 C35 C36 120.3(3) . . ?
O11 C35 C36 118.2(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C45 118.9(3) . . ?
C45 C36 C35 121.8(3) . . ?
C36 C37 C38 122.0(3) . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 C43 118.4(3) . . ?
C43 C38 C39 119.8(3) . . ?
C40 C39 C38 120.3(4) . . ?
C39 C40 C41 120.0(4) . . ?
C42 C41 C40 121.9(3) . . ?
C41 C42 C43 120.8(3) . . ?
C38 C43 C42 117.1(3) . . ?
C44 C43 C38 120.3(2) . . ?
C44 C43 C42 122.4(3) . . ?
C43 C44 C46 121.4(2) . 4_475 ?
C45 C44 C43 118.4(3) . . ?
C45 C44 C46 120.1(3) . 4_475 ?
O12 C45 C36 120.9(2) . . ?
O12 C45 C44 118.2(3) . . ?
C44 C45 C36 120.8(3) . . ?
C33 C46 C44 114.4(2) . 4_676 ?
O13 C47 O14 123.6(3) . . ?
O13 C47 C48 118.2(3) . . ?
O14 C47 C48 118.2(3) . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 C57 116.8(3) . . ?
C57 C48 C47 123.1(3) . . ?
C48 C49 C50 122.9(3) . . ?
C49 C50 C51 122.4(3) . . ?
C49 C50 C55 118.7(3) . . ?
C55 C50 C51 118.9(3) . . ?
C52 C51 C50 121.4(4) . . ?
C51 C52 C53 119.9(3) . . ?
C54 C53 C52 121.1(4) . . ?
C53 C54 C55 121.2(3) . . ?
C50 C55 C56 119.9(3) . . ?
C54 C55 C50 117.4(3) . . ?
C54 C55 C56 122.7(3) . . ?
C55 C56 C69 121.2(3) . . ?
C57 C56 C55 118.0(3) . . ?
C57 C56 C69 120.7(3) . . ?
O15 C57 C48 118.2(3) . . ?
C56 C57 O15 118.2(3) . . ?
C56 C57 C48 123.6(3) . . ?
O16 C58 Tb2 57.85(16) . . ?
O16 C58 O17 119.5(3) . . ?
O16 C58 C59 121.5(3) . . ?
O17 C58 Tb2 61.70(16) . . ?
O17 C58 C59 119.0(3) . . ?
C59 C58 Tb2 178.3(2) . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 C68 117.6(3) . . ?
C68 C59 C58 122.6(3) . . ?
C59 C60 C61 122.3(3) . . ?
C60 C61 C62 121.5(3) . . ?
C60 C61 C66 118.8(3) . . ?
C62 C61 C66 119.7(3) . . ?
C63 C62 C61 120.8(3) . . ?
C62 C63 C64 119.1(3) . . ?
C65 C64 C63 122.2(4) . . ?
C64 C65 C66 120.8(3) . . ?
C61 C66 C67 119.5(3) . . ?
C65 C66 C61 117.2(3) . . ?
C65 C66 C67 123.3(3) . . ?
C66 C67 C69 120.2(3) . 2_546 ?
C68 C67 C66 118.4(3) . . ?
C68 C67 C69 121.4(3) . 2_546 ?
O18 C68 C59 118.7(3) . . ?
C67 C68 O18 118.1(3) . . ?
C67 C68 C59 123.2(3) . . ?
C67 C69 C56 115.1(2) 2_556 . ?
O22 C70 N1 125.6(4) . . ?
O19 C73 N2 137.7(9) . . ?
O23 C76 N3 126.7(5) . . ?
O24 C79 N4 121.5(6) . . ?
O24A C79 O24 92.9(8) . . ?
O24A C79 N4 142.1(9) . . ?

_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_Ho-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024571'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H71 Ho2 N3 O25'
_chemical_formula_weight         1780.22

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.042(3)
_cell_length_b                   29.367(6)
_cell_length_c                   18.456(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.15(3)
_cell_angle_gamma                90.00
_cell_volume                     7273(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    11322
_cell_measurement_theta_min      2.9012
_cell_measurement_theta_max      29.1123

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3568
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73874
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.37
_reflns_number_total             14866
_reflns_number_gt                13024
_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)+(0.0483P)²+15.4132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14866
_refine_ls_number_parameters     996
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.012
_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
Ho1 Ho 0.313267(15) 0.755724(7) 0.679560(12) 0.02323(5) Uani 1 1 d . . .
Ho2 Ho 0.173406(15) 0.828645(7) 0.827627(13) 0.02489(6) Uani 1 1 d . . .
O1 O 0.2984(3) 0.68397(11) 0.61254(19) 0.0376(10) Uani 1 1 d . . .
O2 O 0.4123(2) 0.68667(11) 0.72276(18) 0.0335(9) Uani 1 1 d . . .
O4 O 0.6912(3) 0.33413(11) 0.82134(19) 0.0368(10) Uani 1 1 d . . .
O5 O 0.7490(3) 0.37457(11) 0.7412(2) 0.0388(10) Uani 1 1 d . . .
O6 O 0.7281(3) 0.46076(12) 0.7334(2) 0.0587(11) Uani 1 1 d . C .
H6 H 0.7519 0.4358 0.7287 0.088 Uiso 1 1 calc R . .
O7 O 0.1753(3) 0.75084(11) 0.8366(2) 0.0372(10) Uani 1 1 d . . .
O8 O 0.2402(2) 0.71433(11) 0.75692(19) 0.0362(9) Uani 1 1 d . . .
O9 O 0.2466(2) 0.62553(11) 0.7734(2) 0.0448(10) Uani 1 1 d DU . .
O10 O 0.1640(3) 0.89829(12) 0.8921(2) 0.0410(10) Uani 1 1 d . . .
O11 O 0.0613(3) 0.89356(11) 0.7763(2) 0.0395(10) Uani 1 1 d . . .
O12 O -0.0493(3) 0.96085(12) 0.7159(2) 0.0408(10) Uani 1 1 d . . .
H12 H -0.0189 0.9368 0.7182 0.061 Uiso 1 1 calc R . .
O13 O 0.1134(3) 0.80426(13) 0.7058(2) 0.0462(11) Uani 1 1 d . . .
O14 O 0.1419(3) 0.75960(13) 0.6179(2) 0.0443(11) Uani 1 1 d . . .
O16 O 0.3436(2) 0.81720(13) 0.8770(2) 0.0428(11) Uani 1 1 d . . .
O17 O 0.4059(2) 0.77617(12) 0.80065(19) 0.0369(10) Uani 1 1 d U . .
O18 O 0.5909(3) 0.75750(14) 0.8359(2) 0.0508(12) Uani 1 1 d DU . .
O19 O 0.4678(3) 0.76721(14) 0.6595(2) 0.0497(11) Uani 1 1 d U . .
O20W O 0.2869(3) 0.77545(12) 0.54527(19) 0.0435(11) Uani 1 1 d . . .
H20A H 0.3470 0.7796 0.5309 0.065 Uiso 1 1 d R . .
H20B H 0.2517 0.8035 0.5308 0.065 Uiso 1 1 d R . .
O21W O 0.1951(3) 0.80635(12) 0.95843(19) 0.0412(10) Uani 1 1 d . . .
H21A H 0.2384 0.8251 0.9934 0.062 Uiso 1 1 d R . .
H21B H 0.2212 0.7773 0.9687 0.062 Uiso 1 1 d R . .
O22W O 0.0137(3) 0.81268(13) 0.8454(2) 0.0520(12) Uani 1 1 d . . .
H22A H -0.0090 0.7866 0.8255 0.078 Uiso 1 1 d R . .
H22B H -0.0285 0.8336 0.8234 0.078 Uiso 1 1 d R . .
O23 O 0.8334(3) 0.64733(18) 0.3050(3) 0.0818(17) Uani 1 1 d . . .
O24 O 0.2141(8) 0.6369(2) -0.0032(6) 0.160(4) Uiso 0.793(10) 1 d PD A 1
O25 O 0.4241(11) 0.7929(6) 0.4645(9) 0.175(5) Uani 0.519(9) 1 d PU B 1
N1 N 0.6306(3) 0.77201(18) 0.6659(3) 0.0482(14) Uani 1 1 d . . .
N2 N 0.7303(4) 0.58850(19) 0.3074(3) 0.0650(17) Uani 1 1 d . . .
N3 N 0.1409(4) 0.57687(17) 0.0230(3) 0.094(2) Uiso 1 1 d D A .
C1 C 0.3699(3) 0.66508(16) 0.6620(3) 0.0295(12) Uani 1 1 d . . .
C2 C 0.4057(3) 0.61845(16) 0.6493(3) 0.0294(12) Uani 1 1 d . . .
C3 C 0.3562(4) 0.59481(17) 0.5858(3) 0.0369(14) Uani 1 1 d . . .
H3 H 0.3013 0.6078 0.5508 0.044 Uiso 1 1 calc R . .
C4 C 0.3876(4) 0.55080(17) 0.5727(3) 0.0361(14) Uani 1 1 d . . .
C5 C 0.3355(4) 0.5261(2) 0.5063(3) 0.0475(17) Uani 1 1 d . . .
H5 H 0.2834 0.5400 0.4698 0.057 Uiso 1 1 calc R . .
C6 C 0.3613(5) 0.4823(2) 0.4957(4) 0.0579(19) Uani 1 1 d . . .
H6A H 0.3239 0.4655 0.4543 0.070 Uiso 1 1 calc R . .
C7 C 0.4439(5) 0.46332(19) 0.5474(3) 0.0543(18) Uani 1 1 d . . .
H7 H 0.4628 0.4339 0.5391 0.065 Uiso 1 1 calc R . .
C8 C 0.4979(4) 0.48615(17) 0.6096(3) 0.0429(15) Uani 1 1 d . . .
H8 H 0.5533 0.4721 0.6425 0.051 Uiso 1 1 calc R . .
C9 C 0.4722(4) 0.53093(17) 0.6260(3) 0.0360(13) Uani 1 1 d . . .
C10 C 0.5250(4) 0.55628(16) 0.6911(3) 0.0333(13) Uani 1 1 d . . .
C12 C 0.6196(4) 0.53815(15) 0.7454(3) 0.0349(13) Uani 1 1 d . . .
H12A H 0.6461 0.5613 0.7835 0.042 Uiso 1 1 calc R . .
H12B H 0.6677 0.5338 0.7176 0.042 Uiso 1 1 calc R . .
C13 C 0.6122(3) 0.49380(15) 0.7863(3) 0.0296(12) Uani 1 1 d . C .
C14 C 0.5477(4) 0.49053(16) 0.8321(3) 0.0393(14) Uani 1 1 d . . .
C15 C 0.4794(8) 0.5277(4) 0.8376(6) 0.0373(17) Uani 0.498(5) 1 d PU C 1
H15 H 0.4869 0.5561 0.8175 0.045 Uiso 0.498(5) 1 calc PR C 1
C16 C 0.4061(10) 0.5219(4) 0.8710(7) 0.058(3) Uani 0.498(5) 1 d P C 1
H16 H 0.3712 0.5472 0.8800 0.069 Uiso 0.498(5) 1 calc PR C 1
C17 C 0.3826(10) 0.4799(5) 0.8916(7) 0.064(2) Uani 0.498(5) 1 d PU C 1
H17 H 0.3271 0.4761 0.9087 0.077 Uiso 0.498(5) 1 calc PR C 1
C18 C 0.4404(10) 0.4430(5) 0.8872(7) 0.058(2) Uani 0.498(5) 1 d PU C 1
H18A H 0.4292 0.4153 0.9079 0.069 Uiso 0.498(5) 1 calc PR C 1
C19 C 0.5173(8) 0.4462(4) 0.8517(6) 0.0325(17) Uani 0.498(5) 1 d PU C 1
C20 C 0.5883(4) 0.41028(19) 0.8496(3) 0.0512(17) Uani 1 1 d . . .
H20 H 0.5900 0.3844 0.8789 0.061 Uiso 0.498(5) 1 calc PR C 1
H20C H 0.5686 0.3818 0.8618 0.061 Uiso 0.502(5) 1 calc PR C 2
C21 C 0.6526(4) 0.41288(16) 0.8068(3) 0.0322(13) Uani 1 1 d . C .
C22 C 0.6650(4) 0.45632(16) 0.7760(3) 0.0325(13) Uani 1 1 d . . .
C23 C 0.7003(4) 0.37053(16) 0.7879(3) 0.0309(13) Uani 1 1 d . . .
C24 C 0.1864(4) 0.71649(16) 0.8019(3) 0.0320(13) Uani 1 1 d . . .
C25 C 0.1311(4) 0.67461(15) 0.8112(3) 0.0281(12) Uani 1 1 d . . .
C26 C 0.0456(4) 0.67861(17) 0.8321(3) 0.0353(13) Uani 1 1 d . . .
H26 H 0.0252 0.7073 0.8430 0.042 Uiso 1 1 calc R . .
C27 C -0.0125(4) 0.64011(17) 0.8375(3) 0.0367(14) Uani 1 1 d . . .
C28 C -0.1012(4) 0.6445(2) 0.8591(3) 0.0542(17) Uani 1 1 d . . .
H28 H -0.1219 0.6732 0.8695 0.065 Uiso 1 1 calc R . .
C29 C -0.1556(5) 0.6077(2) 0.8647(4) 0.0654(19) Uani 1 1 d . . .
H29 H -0.2140 0.6111 0.8783 0.079 Uiso 1 1 calc R . .
C30 C -0.1248(4) 0.5644(2) 0.8502(3) 0.0537(17) Uani 1 1 d . . .
H30 H -0.1624 0.5391 0.8550 0.064 Uiso 1 1 calc R . .
C31 C -0.0403(4) 0.55843(18) 0.8292(3) 0.0416(15) Uani 1 1 d . . .
H31 H -0.0210 0.5292 0.8199 0.050 Uiso 1 1 calc R . .
C32 C 0.0190(4) 0.59666(17) 0.8213(3) 0.0353(14) Uani 1 1 d . . .
C33 C 0.1065(4) 0.59178(16) 0.7976(3) 0.0336(13) Uani 1 1 d . . .
C34 C 0.1611(3) 0.63026(16) 0.7944(3) 0.0307(12) Uani 1 1 d . . .
C35 C 0.1384(4) 0.54572(16) 0.7746(3) 0.0359(14) Uani 1 1 d . . .
H35A H 0.2005 0.5496 0.7623 0.043 Uiso 1 1 calc R . .
H35B H 0.1511 0.5253 0.8176 0.043 Uiso 1 1 calc R . .
C36 C -0.0625(3) 1.02358(16) 0.7928(3) 0.0333(13) Uani 1 1 d . . .
C37 C -0.0321(4) 1.04570(17) 0.8645(3) 0.0384(14) Uani 1 1 d . . .
C38 C -0.0775(4) 1.08677(17) 0.8799(3) 0.0446(15) Uani 1 1 d . . .
H38 H -0.1314 1.0989 0.8427 0.054 Uiso 1 1 calc R . .
C39 C -0.0431(5) 1.10826(19) 0.9475(3) 0.0552(18) Uani 1 1 d . . .
H39 H -0.0740 1.1350 0.9556 0.066 Uiso 1 1 calc R . .
C40 C 0.0369(5) 1.0916(2) 1.0054(3) 0.0548(18) Uani 1 1 d . . .
H40 H 0.0616 1.1078 1.0503 0.066 Uiso 1 1 calc R . .
C41 C 0.0791(4) 1.0503(2) 0.9950(3) 0.0515(18) Uani 1 1 d . . .
H41 H 0.1303 1.0380 1.0342 0.062 Uiso 1 1 calc R . .
C42 C 0.0446(4) 1.02671(18) 0.9249(3) 0.0420(15) Uani 1 1 d . . .
C43 C 0.0834(4) 0.98453(18) 0.9138(3) 0.0400(15) Uani 1 1 d . . .
H43 H 0.1325 0.9716 0.9539 0.048 Uiso 1 1 calc R . .
C44 C 0.0525(4) 0.96121(16) 0.8467(3) 0.0333(13) Uani 1 1 d . . .
C45 C -0.0202(3) 0.98184(15) 0.7848(3) 0.0301(12) Uani 1 1 d . . .
C46 C 0.0948(4) 0.91556(16) 0.8389(3) 0.0339(13) Uani 1 1 d . . .
C47 C 0.0855(4) 0.78560(16) 0.6432(3) 0.0310(13) Uani 1 1 d . . .
C48 C -0.0178(4) 0.79354(17) 0.5924(3) 0.0306(13) Uani 1 1 d . . .
C49 C -0.0672(4) 0.83091(17) 0.6055(3) 0.0345(13) Uani 1 1 d . . .
H49 H -0.0377 0.8494 0.6471 0.041 Uiso 1 1 calc R . .
C50 C -0.1625(4) 0.84227(19) 0.5572(3) 0.0377(14) Uani 1 1 d . . .
C51 C -0.2075(4) 0.8846(2) 0.5631(4) 0.0542(17) Uani 1 1 d . . .
H51 H -0.1766 0.9052 0.6010 0.065 Uiso 1 1 calc R . .
C52 C -0.2968(4) 0.8945(2) 0.5120(4) 0.064(2) Uani 1 1 d . . .
H52 H -0.3254 0.9228 0.5146 0.077 Uiso 1 1 calc R . .
C53 C -0.3464(4) 0.8643(2) 0.4567(4) 0.063(2) Uani 1 1 d . . .
H53 H -0.4081 0.8721 0.4236 0.075 Uiso 1 1 calc R . .
C54 C -0.3053(4) 0.8231(2) 0.4501(3) 0.0479(17) Uani 1 1 d . . .
H54 H -0.3399 0.8027 0.4131 0.058 Uiso 1 1 calc R . .
C55 C -0.2098(3) 0.81089(18) 0.4994(3) 0.0312(13) Uani 1 1 d . . .
C56 C -0.1607(3) 0.76998(16) 0.4884(3) 0.0260(12) Uani 1 1 d . . .
C58 C -0.2137(3) 0.73457(18) 0.4303(3) 0.0313(13) Uani 1 1 d . . .
H58A H -0.1662 0.7113 0.4272 0.038 Uiso 1 1 calc R . .
H58B H -0.2371 0.7491 0.3810 0.038 Uiso 1 1 calc R . .
C59 C 0.6981(3) 0.78813(16) 0.9478(3) 0.0281(12) Uani 1 1 d . . .
C60 C 0.7129(3) 0.81741(17) 1.0120(3) 0.0289(12) Uani 1 1 d . . .
C61 C 0.8083(4) 0.82889(17) 1.0607(3) 0.0358(14) Uani 1 1 d . . .
H61 H 0.8644 0.8169 1.0507 0.043 Uiso 1 1 calc R . .
C62 C 0.8206(4) 0.8570(2) 1.1220(3) 0.0464(17) Uani 1 1 d . . .
H62 H 0.8844 0.8640 1.1525 0.056 Uiso 1 1 calc R . .
C63 C 0.7372(4) 0.8754(2) 1.1388(3) 0.0454(16) Uani 1 1 d . . .
H63 H 0.7454 0.8938 1.1812 0.054 Uiso 1 1 calc R . .
C64 C 0.6433(4) 0.86584(19) 1.0921(3) 0.0434(16) Uani 1 1 d . . .
H64 H 0.5882 0.8784 1.1028 0.052 Uiso 1 1 calc R . .
C65 C 0.6291(4) 0.83749(17) 1.0284(3) 0.0301(13) Uani 1 1 d . . .
C66 C 0.5338(4) 0.82976(16) 0.9793(3) 0.0324(13) Uani 1 1 d . . .
H66 H 0.4792 0.8425 0.9907 0.039 Uiso 1 1 calc R . .
C67 C 0.5181(3) 0.80376(18) 0.9144(3) 0.0317(13) Uani 1 1 d . . .
C68 C 0.6032(3) 0.78302(17) 0.8992(3) 0.0301(13) Uani 1 1 d . . .
C69 C 0.4141(3) 0.79893(17) 0.8601(3) 0.0321(13) Uani 1 1 d U . .
C70 C 0.5519(4) 0.7509(2) 0.6713(3) 0.0519(17) Uani 1 1 d U . .
H70 H 0.5597 0.7204 0.6855 0.062 Uiso 1 1 calc R . .
C71 C 0.7285(5) 0.7513(3) 0.6853(5) 0.078(3) Uani 1 1 d . . .
H71A H 0.7739 0.7687 0.7247 0.116 Uiso 1 1 calc R . .
H71B H 0.7518 0.7508 0.6413 0.116 Uiso 1 1 calc R . .
H71C H 0.7248 0.7207 0.7026 0.116 Uiso 1 1 calc R . .
C72 C 0.6241(6) 0.8188(3) 0.6442(6) 0.112(3) Uani 1 1 d . . .
H72A H 0.6087 0.8210 0.5901 0.168 Uiso 1 1 calc R . .
H72B H 0.6867 0.8335 0.6676 0.168 Uiso 1 1 calc R . .
H72C H 0.5726 0.8333 0.6603 0.168 Uiso 1 1 calc R . .
C73 C 0.8083(5) 0.6077(3) 0.2939(4) 0.069(2) Uani 1 1 d . . .
H73 H 0.8480 0.5891 0.2741 0.083 Uiso 1 1 calc R . .
C74 C 0.7084(6) 0.5402(3) 0.2960(6) 0.107(3) Uani 1 1 d U . .
H74A H 0.7448 0.5277 0.2640 0.161 Uiso 1 1 calc R . .
H74B H 0.6383 0.5361 0.2723 0.161 Uiso 1 1 calc R . .
H74C H 0.7277 0.5249 0.3441 0.161 Uiso 1 1 calc R . .
C75 C 0.6646(7) 0.6138(3) 0.3375(6) 0.132(3) Uani 1 1 d U . .
H75A H 0.6793 0.6077 0.3907 0.198 Uiso 1 1 calc R . .
H75B H 0.5970 0.6052 0.3121 0.198 Uiso 1 1 calc R . .
H75C H 0.6730 0.6458 0.3300 0.198 Uiso 1 1 calc R . .
C76 C 0.1547(8) 0.6222(2) 0.0153(6) 0.159(5) Uiso 1 1 d D . .
H76 H 0.1097 0.6421 0.0269 0.190 Uiso 0.793(10) 1 calc PR A 1
H76A H 0.2011 0.6288 -0.0102 0.190 Uiso 0.207(10) 1 calc PR A 2
C77 C 0.1963(6) 0.5414(2) 0.0004(5) 0.121(4) Uiso 1 1 d D . .
H77A H 0.2369 0.5542 -0.0281 0.182 Uiso 1 1 calc R A .
H77B H 0.1510 0.5197 -0.0305 0.182 Uiso 1 1 calc R . .
H77C H 0.2380 0.5264 0.0447 0.182 Uiso 1 1 calc R . .
C78 C 0.0671(6) 0.5656(3) 0.0599(5) 0.150(5) Uiso 1 1 d D . .
H78A H 0.0996 0.5560 0.1110 0.225 Uiso 1 1 calc R A .
H78B H 0.0257 0.5414 0.0328 0.225 Uiso 1 1 calc R . .
H78C H 0.0268 0.5919 0.0607 0.225 Uiso 1 1 calc R . .
C16A C 0.4546(10) 0.5264(5) 0.9063(8) 0.058(3) Uani 0.502(5) 1 d P C 2
H16A H 0.4224 0.5520 0.9175 0.069 Uiso 0.502(5) 1 calc PR C 2
C17A C 0.4484(10) 0.4854(5) 0.9418(8) 0.064(2) Uani 0.502(5) 1 d PU C 2
H17A H 0.4094 0.4835 0.9746 0.077 Uiso 0.502(5) 1 calc PR C 2
C18A C 0.4990(10) 0.4473(5) 0.9294(7) 0.058(2) Uani 0.502(5) 1 d PU C 2
H18B H 0.4983 0.4206 0.9564 0.069 Uiso 0.502(5) 1 calc PR C 2
C19A C 0.5513(8) 0.4493(4) 0.8757(6) 0.0325(17) Uani 0.502(5) 1 d PU C 2
C15A C 0.5072(9) 0.5298(4) 0.8552(7) 0.0373(17) Uani 0.502(5) 1 d PU C 2
H15A H 0.5164 0.5581 0.8355 0.045 Uiso 0.502(5) 1 calc PR C 2
O25A O 0.3827(12) 0.8403(7) 0.4661(10) 0.175(5) Uani 0.481(9) 1 d PU B 2
O15 O -0.0108(2) 0.72891(12) 0.5118(2) 0.0414(10) Uani 1 1 d U . .
H15B H 0.0388 0.7237 0.5475 0.062 Uiso 1 1 calc R . .
O3 O 0.5430(3) 0.62318(11) 0.7641(2) 0.0425(11) Uani 1 1 d DU . .
C57 C -0.0628(3) 0.76431(16) 0.5302(3) 0.0272(12) Uani 1 1 d . . .
C11 C 0.4914(4) 0.59938(16) 0.7017(3) 0.0310(13) Uani 1 1 d . . .
H3A H 0.5117(12) 0.6468(4) 0.763(3) 0.07(2) Uiso 1 1 d D . .
H9 H 0.2767(12) 0.6485(5) 0.767(2) 0.08(2) Uiso 1 1 d D . .
H18 H 0.5316(7) 0.7612(17) 0.813(2) 0.07(2) Uiso 1 1 d D . .
O24A O 0.1195(13) 0.6551(3) 0.0346(13) 0.160(4) Uiso 0.207(10) 1 d PD A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O4 2.303(3) 2_656 ?
Ho1 O17 2.309(3) . ?
Ho1 O19 2.330(4) . ?
Ho1 O8 2.331(4) . ?
Ho1 O14 2.341(3) . ?
Ho1 O1 2.421(3) . ?
Ho1 O2 2.456(3) . ?
Ho1 O20W 2.465(4) . ?
Ho1 C1 2.824(5) . ?
Ho2 O13 2.272(4) . ?
Ho2 O7 2.291(3) . ?
Ho2 O16 2.317(3) . ?
Ho2 O5 2.331(4) 2_656 ?
Ho2 O10 2.389(3) . ?
Ho2 O22W 2.406(4) . ?
Ho2 O21W 2.432(3) . ?
Ho2 O11 2.476(3) . ?
Ho2 C46 2.813(5) . ?
O1 C1 1.269(5) . ?
O2 C1 1.273(6) . ?
O4 C23 1.259(6) . ?
O4 Ho1 2.303(3) 2_646 ?
O5 C23 1.255(6) . ?
O5 Ho2 2.331(4) 2_646 ?
O6 C22 1.353(6) . ?
O7 C24 1.229(6) . ?
O8 C24 1.279(6) . ?
O9 C34 1.372(6) . ?
O10 C46 1.266(6) . ?
O11 C46 1.286(6) . ?
O12 C45 1.362(6) . ?
O13 C47 1.234(6) . ?
O14 C47 1.283(6) . ?
O16 C69 1.243(6) . ?
O17 C69 1.261(6) . ?
O18 C68 1.356(6) . ?
O19 C70 1.234(7) . ?
O23 C73 1.216(9) . ?
O24 C76 1.080(14) . ?
N1 C70 1.297(8) . ?
N1 C72 1.426(9) . ?
N1 C71 1.450(8) . ?
N2 C73 1.319(9) . ?
N2 C75 1.420(10) . ?
N2 C74 1.452(9) . ?
N3 C76 1.359(7) . ?
N3 C77 1.434(7) . ?
N3 C78 1.437(7) . ?
C1 C2 1.500(6) . ?
C2 C3 1.362(7) . ?
C2 C11 1.419(6) . ?
C3 C4 1.409(7) . ?
C4 C9 1.426(7) . ?
C4 C5 1.426(7) . ?
C5 C6 1.366(8) . ?
C6 C7 1.383(8) . ?
C7 C8 1.352(8) . ?
C8 C9 1.419(7) . ?
C9 C10 1.421(7) . ?
C10 C11 1.385(7) . ?
C10 C12 1.506(6) . ?
C12 C13 1.524(7) . ?
C13 C22 1.372(7) . ?
C13 C14 1.412(8) . ?
C14 C15A 1.406(13) . ?
C14 C19A 1.446(12) . ?
C14 C19 1.450(12) . ?
C14 C15 1.477(13) . ?
C15 C16 1.357(18) . ?
C16 C17 1.362(19) . ?
C17 C18 1.370(19) . ?
C18 C19 1.422(18) . ?
C19 C20 1.459(12) . ?
C20 C21 1.366(8) . ?
C20 C19A 1.401(13) . ?
C21 C22 1.428(7) . ?
C21 C23 1.501(7) . ?
C24 C25 1.491(7) . ?
C25 C26 1.371(7) . ?
C25 C34 1.431(6) . ?
C26 C27 1.414(7) . ?
C27 C32 1.411(7) . ?
C27 C28 1.421(8) . ?
C28 C29 1.345(9) . ?
C29 C30 1.394(9) . ?
C30 C31 1.364(8) . ?
C31 C32 1.430(7) . ?
C32 C33 1.428(7) . ?
C33 C34 1.376(7) . ?
C33 C35 1.524(7) . ?
C35 C36 1.524(7) 2_546 ?
C36 C45 1.389(7) . ?
C36 C37 1.423(7) . ?
C36 C35 1.524(7) 2_556 ?
C37 C42 1.415(7) . ?
C37 C38 1.431(7) . ?
C38 C39 1.355(8) . ?
C39 C40 1.391(8) . ?
C40 C41 1.386(8) . ?
C41 C42 1.421(8) . ?
C42 C43 1.392(7) . ?
C43 C44 1.370(7) . ?
C44 C45 1.424(7) . ?
C44 C46 1.490(7) . ?
C47 C48 1.495(6) . ?
C48 C49 1.357(7) . ?
C48 C57 1.424(6) . ?
C49 C50 1.412(7) . ?
C50 C51 1.413(8) . ?
C50 C55 1.418(7) . ?
C51 C52 1.359(8) . ?
C52 C53 1.377(9) . ?
C53 C54 1.362(9) . ?
C54 C55 1.427(7) . ?
C55 C56 1.430(7) . ?
C56 C57 1.374(6) . ?
C56 C58 1.522(6) . ?
C58 C59 1.523(7) 4_475 ?
C59 C68 1.378(6) . ?
C59 C60 1.428(7) . ?
C59 C58 1.523(7) 4_676 ?
C60 C61 1.415(6) . ?
C60 C65 1.427(7) . ?
C61 C62 1.370(8) . ?
C62 C63 1.405(8) . ?
C63 C64 1.375(7) . ?
C64 C65 1.406(7) . ?
C65 C66 1.396(6) . ?
C66 C67 1.383(7) . ?
C67 C68 1.440(7) . ?
C67 C69 1.515(6) . ?
C76 O24A 1.185(9) . ?
C16A C15A 1.362(19) . ?
C16A C17A 1.386(19) . ?
C17A C18A 1.382(19) . ?
C18A C19A 1.398(18) . ?
O15 C57 1.369(6) . ?
O3 C11 1.359(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ho1 O17 75.73(12) 2_656 . ?
O4 Ho1 O19 83.06(14) 2_656 . ?
O17 Ho1 O19 80.27(14) . . ?
O4 Ho1 O8 120.64(13) 2_656 . ?
O17 Ho1 O8 76.51(12) . . ?
O19 Ho1 O8 140.46(13) . . ?
O4 Ho1 O14 85.75(12) 2_656 . ?
O17 Ho1 O14 131.47(14) . . ?
O19 Ho1 O14 141.94(14) . . ?
O8 Ho1 O14 75.41(13) . . ?
O4 Ho1 O1 150.27(12) 2_656 . ?
O17 Ho1 O1 131.30(12) . . ?
O19 Ho1 O1 89.38(14) . . ?
O8 Ho1 O1 82.62(12) . . ?
O14 Ho1 O1 82.67(12) . . ?
O4 Ho1 O2 147.10(11) 2_656 . ?
O17 Ho1 O2 78.29(12) . . ?
O19 Ho1 O2 72.92(13) . . ?
O8 Ho1 O2 71.33(12) . . ?
O14 Ho1 O2 126.91(12) . . ?
O1 Ho1 O2 53.31(11) . . ?
O4 Ho1 O20W 76.24(12) 2_656 . ?
O17 Ho1 O20W 141.88(13) . . ?
O19 Ho1 O20W 71.15(14) . . ?
O8 Ho1 O20W 140.90(12) . . ?
O14 Ho1 O20W 70.87(14) . . ?
O1 Ho1 O20W 74.10(12) . . ?
O2 Ho1 O20W 115.04(12) . . ?
O4 Ho1 C1 161.69(14) 2_656 . ?
O17 Ho1 C1 105.01(13) . . ?
O19 Ho1 C1 79.11(14) . . ?
O8 Ho1 C1 76.63(13) . . ?
O14 Ho1 C1 105.90(13) . . ?
O1 Ho1 C1 26.59(12) . . ?
O2 Ho1 C1 26.76(12) . . ?
O20W Ho1 C1 93.99(13) . . ?
O13 Ho2 O7 75.55(13) . . ?
O13 Ho2 O16 112.46(14) . . ?
O7 Ho2 O16 80.68(13) . . ?
O13 Ho2 O5 74.93(13) . 2_656 ?
O7 Ho2 O5 128.26(13) . 2_656 ?
O16 Ho2 O5 72.81(13) . 2_656 ?
O13 Ho2 O10 134.72(12) . . ?
O7 Ho2 O10 144.98(13) . . ?
O16 Ho2 O10 97.50(13) . . ?
O5 Ho2 O10 83.07(13) 2_656 . ?
O13 Ho2 O22W 89.11(15) . . ?
O7 Ho2 O22W 77.71(13) . . ?
O16 Ho2 O22W 144.37(14) . . ?
O5 Ho2 O22W 142.28(13) 2_656 . ?
O10 Ho2 O22W 84.75(13) . . ?
O13 Ho2 O21W 143.02(13) . . ?
O7 Ho2 O21W 70.37(12) . . ?
O16 Ho2 O21W 75.98(14) . . ?
O5 Ho2 O21W 138.96(12) 2_656 . ?
O10 Ho2 O21W 75.25(12) . . ?
O22W Ho2 O21W 70.23(13) . . ?
O13 Ho2 O11 81.68(13) . . ?
O7 Ho2 O11 142.03(12) . . ?
O16 Ho2 O11 136.70(13) . . ?
O5 Ho2 O11 72.11(13) 2_656 . ?
O10 Ho2 O11 53.78(11) . . ?
O22W Ho2 O11 71.88(13) . . ?
O21W Ho2 O11 117.82(12) . . ?
O13 Ho2 C46 108.66(14) . . ?
O7 Ho2 C46 153.69(14) . . ?
O16 Ho2 C46 118.96(14) . . ?
O5 Ho2 C46 76.81(14) 2_656 . ?
O10 Ho2 C46 26.60(13) . . ?
O22W Ho2 C46 76.42(14) . . ?
O21W Ho2 C46 96.21(14) . . ?
O11 Ho2 C46 27.20(13) . . ?
C1 O1 Ho1 94.7(3) . . ?
C1 O2 Ho1 93.0(3) . . ?
C23 O4 Ho1 148.4(3) . 2_646 ?
C23 O5 Ho2 139.2(3) . 2_646 ?
C24 O7 Ho2 141.4(4) . . ?
C24 O8 Ho1 145.4(3) . . ?
C46 O10 Ho2 95.7(3) . . ?
C46 O11 Ho2 91.1(3) . . ?
C47 O13 Ho2 171.8(3) . . ?
C47 O14 Ho1 120.6(3) . . ?
C69 O16 Ho2 140.3(3) . . ?
C69 O17 Ho1 149.4(3) . . ?
C70 O19 Ho1 143.5(4) . . ?
C70 N1 C72 119.9(6) . . ?
C70 N1 C71 123.2(6) . . ?
C72 N1 C71 116.8(6) . . ?
C73 N2 C75 121.4(7) . . ?
C73 N2 C74 122.8(7) . . ?
C75 N2 C74 115.7(7) . . ?
C76 N3 C77 125.2(7) . . ?
C76 N3 C78 114.8(7) . . ?
C77 N3 C78 120.0(6) . . ?
O1 C1 O2 118.8(4) . . ?
O1 C1 C2 121.2(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 Ho1 58.7(2) . . ?
O2 C1 Ho1 60.3(2) . . ?
C2 C1 Ho1 175.3(4) . . ?
C3 C2 C11 120.0(4) . . ?
C3 C2 C1 119.3(4) . . ?
C11 C2 C1 120.6(4) . . ?
C2 C3 C4 120.6(5) . . ?
C3 C4 C9 119.7(5) . . ?
C3 C4 C5 120.5(5) . . ?
C9 C4 C5 119.8(5) . . ?
C6 C5 C4 120.8(5) . . ?
C5 C6 C7 118.9(6) . . ?
C8 C7 C6 122.1(5) . . ?
C7 C8 C9 121.8(5) . . ?
C8 C9 C10 124.3(5) . . ?
C8 C9 C4 116.4(5) . . ?
C10 C9 C4 119.3(5) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 C12 119.9(4) . . ?
C9 C10 C12 121.0(4) . . ?
C10 C12 C13 117.1(4) . . ?
C22 C13 C14 119.8(4) . . ?
C22 C13 C12 119.9(5) . . ?
C14 C13 C12 120.2(4) . . ?
C15A C14 C13 120.9(7) . . ?
C15A C14 C19A 117.9(8) . . ?
C13 C14 C19A 117.8(6) . . ?
C15A C14 C19 119.1(8) . . ?
C13 C14 C19 119.9(6) . . ?
C13 C14 C15 122.4(6) . . ?
C19A C14 C15 119.8(8) . . ?
C19 C14 C15 113.7(8) . . ?
C16 C15 C14 122.3(10) . . ?
C15 C16 C17 121.2(13) . . ?
C16 C17 C18 120.3(13) . . ?
C17 C18 C19 121.2(12) . . ?
C18 C19 C14 119.6(10) . . ?
C18 C19 C20 125.6(10) . . ?
C14 C19 C20 112.9(8) . . ?
C21 C20 C19A 121.9(7) . . ?
C21 C20 C19 123.2(6) . . ?
C20 C21 C22 117.4(5) . . ?
C20 C21 C23 120.2(5) . . ?
C22 C21 C23 122.2(5) . . ?
O6 C22 C13 118.5(4) . . ?
O6 C22 C21 119.7(4) . . ?
C13 C22 C21 121.8(5) . . ?
O5 C23 O4 124.8(5) . . ?
O5 C23 C21 116.9(4) . . ?
O4 C23 C21 118.3(5) . . ?
O7 C24 O8 124.7(5) . . ?
O7 C24 C25 117.8(5) . . ?
O8 C24 C25 117.5(4) . . ?
C26 C25 C34 118.5(4) . . ?
C26 C25 C24 119.4(4) . . ?
C34 C25 C24 122.0(5) . . ?
C25 C26 C27 121.5(5) . . ?
C32 C27 C26 119.0(5) . . ?
C32 C27 C28 119.7(5) . . ?
C26 C27 C28 121.3(5) . . ?
C29 C28 C27 121.0(6) . . ?
C28 C29 C30 120.1(6) . . ?
C31 C30 C29 121.2(6) . . ?
C30 C31 C32 120.6(5) . . ?
C27 C32 C33 120.4(5) . . ?
C27 C32 C31 117.4(5) . . ?
C33 C32 C31 122.1(5) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 C35 120.2(5) . . ?
C32 C33 C35 121.6(4) . . ?
O9 C34 C33 118.3(4) . . ?
O9 C34 C25 119.4(4) . . ?
C33 C34 C25 122.3(5) . . ?
C36 C35 C33 114.5(4) 2_546 . ?
C45 C36 C37 118.8(4) . . ?
C45 C36 C35 120.5(5) . 2_556 ?
C37 C36 C35 120.7(4) . 2_556 ?
C42 C37 C36 120.2(5) . . ?
C42 C37 C38 117.1(5) . . ?
C36 C37 C38 122.7(5) . . ?
C39 C38 C37 121.1(5) . . ?
C38 C39 C40 122.1(6) . . ?
C41 C40 C39 118.9(5) . . ?
C40 C41 C42 120.5(5) . . ?
C43 C42 C37 118.3(5) . . ?
C43 C42 C41 121.6(5) . . ?
C37 C42 C41 120.0(5) . . ?
C44 C43 C42 123.0(5) . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 C46 120.6(4) . . ?
C45 C44 C46 121.1(4) . . ?
O12 C45 C36 118.6(4) . . ?
O12 C45 C44 120.2(4) . . ?
C36 C45 C44 121.2(5) . . ?
O10 C46 O11 119.3(4) . . ?
O10 C46 C44 121.5(5) . . ?
O11 C46 C44 119.2(4) . . ?
O10 C46 Ho2 57.7(2) . . ?
O11 C46 Ho2 61.7(2) . . ?
C44 C46 Ho2 178.5(4) . . ?
O13 C47 O14 123.0(4) . . ?
O13 C47 C48 119.9(5) . . ?
O14 C47 C48 117.1(4) . . ?
C49 C48 C57 120.2(4) . . ?
C49 C48 C47 117.8(4) . . ?
C57 C48 C47 121.9(4) . . ?
C48 C49 C50 121.1(5) . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 C55 117.9(5) . . ?
C51 C50 C55 120.6(5) . . ?
C52 C51 C50 118.5(6) . . ?
C51 C52 C53 122.5(6) . . ?
C54 C53 C52 120.3(6) . . ?
C53 C54 C55 120.6(5) . . ?
C50 C55 C54 117.4(5) . . ?
C50 C55 C56 120.9(4) . . ?
C54 C55 C56 121.5(5) . . ?
C57 C56 C55 117.8(4) . . ?
C57 C56 C58 120.9(4) . . ?
C55 C56 C58 121.2(4) . . ?
C56 C58 C59 114.2(4) . 4_475 ?
C68 C59 C60 118.9(4) . . ?
C68 C59 C58 120.3(4) . 4_676 ?
C60 C59 C58 120.7(4) . 4_676 ?
C61 C60 C65 116.9(5) . . ?
C61 C60 C59 123.3(5) . . ?
C65 C60 C59 119.8(4) . . ?
C62 C61 C60 122.3(5) . . ?
C61 C62 C63 120.2(5) . . ?
C64 C63 C62 119.4(5) . . ?
C63 C64 C65 121.3(5) . . ?
C66 C65 C64 120.7(5) . . ?
C66 C65 C60 119.3(4) . . ?
C64 C65 C60 120.0(4) . . ?
C67 C66 C65 121.9(5) . . ?
C66 C67 C68 118.3(4) . . ?
C66 C67 C69 120.1(4) . . ?
C68 C67 C69 121.6(4) . . ?
O18 C68 C59 118.3(4) . . ?
O18 C68 C67 120.0(4) . . ?
C59 C68 C67 121.7(4) . . ?
O16 C69 O17 124.9(4) . . ?
O16 C69 C67 118.5(5) . . ?
O17 C69 C67 116.6(4) . . ?
O19 C70 N1 126.4(6) . . ?
O23 C73 N2 126.3(7) . . ?
O24 C76 O24A 101.5(10) . . ?
O24 C76 N3 124.8(10) . . ?
O24A C76 N3 133.0(11) . . ?
C15A C16A C17A 120.8(13) . . ?
C18A C17A C16A 121.2(13) . . ?
C17A C18A C19A 119.1(12) . . ?
C18A C19A C20 122.3(10) . . ?
C18A C19A C14 119.4(10) . . ?
C20 C19A C14 116.7(9) . . ?
C16A C15A C14 120.1(11) . . ?
O15 C57 C56 118.1(4) . . ?
O15 C57 C48 121.0(4) . . ?
C56 C57 C48 120.8(4) . . ?
O3 C11 C10 118.1(4) . . ?
O3 C11 C2 120.6(4) . . ?
C10 C11 C2 121.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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_Er-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024572'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-16
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H55 Er2 N O22, 2(C3 H7 N O), O'
_chemical_formula_sum            'C78 H71 Er2 N3 O25'
_chemical_formula_weight         1784.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O6N2Er2
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'
Er Er -9.4367 3.9380 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.0233(4)
_cell_length_b                   29.3110(8)
_cell_length_c                   18.4183(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.095(4)
_cell_angle_gamma                90.00
_cell_volume                     7236.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3795
_cell_measurement_theta_min      2.9257
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_T_max  0.64800
_exptl_absorpt_correction_T_min  0.60244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26228
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00  -36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048 -178.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048   57.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega -104.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048  -77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   30.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   -7.00   19.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  118.00  171.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   69.00  139.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  178.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   64.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -30.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   99.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -94.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega   80.00  168.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   61.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   94.00  156.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   45.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   86.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -30.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   54.00  102.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -94.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00   95.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -77.0000 -180.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0000655000
_diffrn_orient_matrix_UB_12      0.0432365000
_diffrn_orient_matrix_UB_13      0.0475314000
_diffrn_orient_matrix_UB_21      0.1149635000
_diffrn_orient_matrix_UB_22      0.0005005000
_diffrn_orient_matrix_UB_23      0.0246328000
_diffrn_orient_matrix_UB_31      -0.0018623000
_diffrn_orient_matrix_UB_32      0.0299204000
_diffrn_orient_matrix_UB_33      -0.0691611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10754
_reflns_number_total             12649
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    NOREF
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0499P)²+8.1283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Er1 Er 0.326798(14) 0.671500(7) 0.672233(12) 0.02249(7) Uani 1 1 d . . .
Er2 Er 0.186811(14) 0.744310(7) 0.820161(12) 0.02095(7) Uani 1 1 d . . .
O1 O 0.3363(2) 0.60200(9) 0.60851(17) 0.0368(7) Uani 1 1 d . . .
O2 O 0.4391(2) 0.60664(9) 0.72339(17) 0.0367(7) Uani 1 1 d . . .
O3 O 0.5498(2) 0.53959(9) 0.78423(17) 0.0383(7) Uani 1 1 d . . .
H3 H 0.5252 0.5652 0.7803 0.057 Uiso 1 1 calc R . .
O4 O 0.6752(2) 0.24889(9) 0.83708(17) 0.0354(6) Uani 1 1 d . . .
O5 O 0.7391(2) 0.28563(9) 0.75643(16) 0.0338(6) Uani 1 1 d . . .
O6 O 0.7477(2) 0.37457(9) 0.7742(2) 0.0433(8) Uani 1 1 d . . .
H6 H 0.7654 0.3496 0.7629 0.065 Uiso 1 1 calc R . .
O7 O 0.15677(19) 0.68291(11) 0.62296(18) 0.0405(7) Uani 1 1 d . . .
O8 O 0.09400(19) 0.72400(10) 0.69943(16) 0.0361(7) Uani 1 1 d . . .
O9 O -0.0913(2) 0.74202(13) 0.66462(18) 0.0494(9) Uani 1 1 d . . .
H9 H -0.0332 0.7404 0.6915 0.074 Uiso 1 1 calc R . .
O10 O 0.3877(2) 0.69586(10) 0.79298(17) 0.0413(7) Uani 1 1 d . . .
O11 O 0.35712(19) 0.73989(10) 0.88118(18) 0.0383(7) Uani 1 1 d . . .
O12 O 0.51046(19) 0.77093(10) 0.98784(18) 0.0368(7) Uani 1 1 d . . .
H12 H 0.4531 0.7705 0.9596 0.055 Uiso 1 1 calc R . .
O13 O 0.1924(2) 0.66612(9) 0.82076(17) 0.0368(7) Uani 1 1 d . . .
O14 O 0.2494(2) 0.62565(9) 0.74089(18) 0.0371(7) Uani 1 1 d . . .
O15 O 0.2279(3) 0.53909(11) 0.7331(3) 0.0569(10) Uani 1 1 d . . .
H15 H 0.2540 0.5637 0.7296 0.085 Uiso 1 1 calc R . .
O16 O 0.2019(2) 0.81569(9) 0.88716(16) 0.0358(6) Uani 1 1 d . . .
O17 O 0.0878(2) 0.81349(9) 0.77711(16) 0.0331(6) Uani 1 1 d . . .
O18 O -0.0429(2) 0.87654(9) 0.73571(17) 0.0390(7) Uani 1 1 d . . .
H18 H -0.0115 0.8536 0.7317 0.058 Uiso 1 1 calc R . .
O19 O 0.4863(2) 0.68816(11) 0.6559(2) 0.0467(8) Uani 1 1 d . . .
H19A H 0.5268 0.6662 0.6737 0.070 Uiso 1 1 d R . .
H19B H 0.4806 0.6915 0.6085 0.070 Uiso 1 1 d R . .
O20 O 0.3044(2) 0.69363(10) 0.54133(16) 0.0370(6) Uani 1 1 d . . .
H20A H 0.2633 0.6754 0.5112 0.055 Uiso 1 1 d R . .
H20B H 0.2811 0.7209 0.5340 0.055 Uiso 1 1 d R . .
O21 O 0.2130(2) 0.72454(10) 0.95397(17) 0.0412(7) Uani 1 1 d . . .
H21A H 0.1557 0.7283 0.9706 0.062 Uiso 1 1 d R . .
H21B H 0.2323 0.6938 0.9652 0.062 Uiso 1 1 d R . .
O22 O 0.0325(2) 0.73281(12) 0.8399(2) 0.0464(8) Uani 1 1 d . . .
O23 O 0.6671(3) 0.64783(17) 0.6946(3) 0.0789(13) Uani 1 1 d . . .
O24 O 0.2863(6) 0.6395(3) 1.0032(5) 0.149(3) Uiso 1 1 d . . .
O25 O 0.0775(11) 0.7061(5) 1.0310(9) 0.153(4) Uiso 0.566(9) 1 d P A 1
O25A O 0.1190(14) 0.6423(7) 1.0549(11) 0.153(4) Uiso 0.434(9) 1 d P A 2
N1 N -0.1301(3) 0.72824(15) 0.8343(2) 0.0474(10) Uani 1 1 d . . .
N2 N 0.7693(3) 0.58861(17) 0.6926(3) 0.0638(13) Uani 1 1 d . . .
N3 N 0.3573(5) 0.5762(2) 0.9763(4) 0.0843(17) Uiso 1 1 d . . .
C1 C 0.4052(3) 0.58479(13) 0.6616(2) 0.0298(8) Uani 1 1 d . . .
C2 C 0.4477(3) 0.53898(13) 0.6531(2) 0.0309(8) Uani 1 1 d . . .
C3 C 0.4169(3) 0.51638(14) 0.5859(3) 0.0358(9) Uani 1 1 d . . .
H3A H 0.3688 0.5298 0.5457 0.043 Uiso 1 1 calc R . .
C4 C 0.4550(3) 0.47336(14) 0.5747(3) 0.0363(9) Uani 1 1 d . . .
C5 C 0.4210(4) 0.44978(17) 0.5050(3) 0.0497(12) Uani 1 1 d . . .
H5 H 0.3692 0.4619 0.4660 0.060 Uiso 1 1 calc R . .
C6 C 0.4632(4) 0.40938(18) 0.4943(3) 0.0544(13) Uani 1 1 d . . .
H6A H 0.4390 0.3937 0.4487 0.065 Uiso 1 1 calc R . .
C7 C 0.5433(4) 0.39161(15) 0.5522(3) 0.0510(12) Uani 1 1 d . . .
H7 H 0.5733 0.3646 0.5440 0.061 Uiso 1 1 calc R . .
C8 C 0.5778(4) 0.41323(14) 0.6202(3) 0.0409(10) Uani 1 1 d . . .
H8 H 0.6319 0.4011 0.6574 0.049 Uiso 1 1 calc R . .
C9 C 0.5324(3) 0.45415(13) 0.6355(3) 0.0321(9) Uani 1 1 d . . .
C10 C 0.5623(3) 0.47650(12) 0.7073(2) 0.0307(8) Uani 1 1 d . . .
C11 C 0.5208(3) 0.51825(12) 0.7149(2) 0.0289(8) Uani 1 1 d . . .
C12 C 0.6386(3) 0.45458(13) 0.7751(3) 0.0332(9) Uani 1 1 d . . .
H12A H 0.7010 0.4509 0.7631 0.040 Uiso 1 1 calc R . .
H12B H 0.6508 0.4750 0.8183 0.040 Uiso 1 1 calc R . .
C13 C 0.6064(3) 0.40847(13) 0.7976(2) 0.0303(8) Uani 1 1 d . . .
C14 C 0.5191(3) 0.40381(14) 0.8212(2) 0.0324(8) Uani 1 1 d . . .
C15 C 0.4595(3) 0.44156(15) 0.8291(3) 0.0388(10) Uani 1 1 d . . .
H15A H 0.4785 0.4708 0.8196 0.047 Uiso 1 1 calc R . .
C16 C 0.3754(4) 0.43573(17) 0.8503(3) 0.0507(12) Uani 1 1 d . . .
H16 H 0.3377 0.4611 0.8548 0.061 Uiso 1 1 calc R . .
C17 C 0.3439(4) 0.39235(19) 0.8654(3) 0.0573(14) Uani 1 1 d . . .
H17 H 0.2857 0.3889 0.8793 0.069 Uiso 1 1 calc R . .
C18 C 0.3998(4) 0.35537(18) 0.8596(3) 0.0531(13) Uani 1 1 d . . .
H18A H 0.3795 0.3265 0.8700 0.064 Uiso 1 1 calc R . .
C19 C 0.4881(3) 0.35988(15) 0.8381(3) 0.0361(9) Uani 1 1 d . . .
C20 C 0.5463(3) 0.32168(14) 0.8321(2) 0.0351(9) Uani 1 1 d . . .
H20 H 0.5263 0.2929 0.8430 0.042 Uiso 1 1 calc R . .
C21 C 0.6312(3) 0.32578(13) 0.8107(2) 0.0289(8) Uani 1 1 d . . .
C22 C 0.6615(3) 0.36989(13) 0.7938(2) 0.0301(8) Uani 1 1 d . . .
C23 C 0.6861(3) 0.28386(12) 0.8012(2) 0.0279(8) Uani 1 1 d . . .
C24 C 0.0852(3) 0.70128(13) 0.6394(2) 0.0303(8) Uani 1 1 d . . .
C25 C -0.0183(3) 0.69594(13) 0.5855(2) 0.0285(8) Uani 1 1 d . . .
C26 C -0.0324(3) 0.67022(13) 0.5215(2) 0.0308(8) Uani 1 1 d . . .
H26 H 0.0226 0.6575 0.5107 0.037 Uiso 1 1 calc R . .
C27 C -0.1288(3) 0.66243(14) 0.4711(2) 0.0298(8) Uani 1 1 d . . .
C28 C -0.1438(3) 0.63385(16) 0.4075(2) 0.0390(10) Uani 1 1 d . . .
H28 H -0.0888 0.6211 0.3966 0.047 Uiso 1 1 calc R . .
C29 C -0.2376(4) 0.62430(17) 0.3613(3) 0.0468(11) Uani 1 1 d . . .
H29 H -0.2463 0.6056 0.3190 0.056 Uiso 1 1 calc R . .
C30 C -0.3203(3) 0.64303(16) 0.3785(3) 0.0429(11) Uani 1 1 d . . .
H30 H -0.3842 0.6362 0.3477 0.051 Uiso 1 1 calc R . .
C31 C -0.3092(3) 0.67099(14) 0.4393(2) 0.0336(9) Uani 1 1 d . . .
H31 H -0.3655 0.6828 0.4494 0.040 Uiso 1 1 calc R . .
C32 C -0.2130(3) 0.68248(13) 0.4875(2) 0.0279(8) Uani 1 1 d . . .
C33 C -0.1986(3) 0.71156(13) 0.5518(2) 0.0274(8) Uani 1 1 d . . .
C34 C -0.1025(3) 0.71693(14) 0.6008(2) 0.0315(8) Uani 1 1 d . . .
C35 C -0.2865(3) 0.73460(15) 0.5701(2) 0.0305(8) Uani 1 1 d . . .
H35A H -0.3344 0.7114 0.5734 0.037 Uiso 1 1 calc R . .
H35B H -0.2626 0.7492 0.6194 0.037 Uiso 1 1 calc R . .
C36 C 0.6611(3) 0.72988(13) 1.0116(2) 0.0266(8) Uani 1 1 d . . .
C37 C 0.7104(3) 0.68893(14) 1.0013(2) 0.0299(8) Uani 1 1 d . . .
C38 C 0.8061(3) 0.67671(17) 1.0501(3) 0.0421(11) Uani 1 1 d . . .
H38 H 0.8409 0.6972 1.0869 0.051 Uiso 1 1 calc R . .
C39 C 0.8470(4) 0.63569(19) 1.0436(3) 0.0557(14) Uani 1 1 d . . .
H39 H 0.9090 0.6283 1.0770 0.067 Uiso 1 1 calc R . .
C40 C 0.7991(4) 0.60449(19) 0.9887(4) 0.0633(16) Uani 1 1 d . . .
H40 H 0.8280 0.5762 0.9863 0.076 Uiso 1 1 calc R . .
C41 C 0.7079(4) 0.61525(18) 0.9371(3) 0.0524(12) Uani 1 1 d . . .
H41 H 0.6769 0.5948 0.8989 0.063 Uiso 1 1 calc R . .
C42 C 0.6624(3) 0.65776(14) 0.9433(3) 0.0348(9) Uani 1 1 d . . .
C43 C 0.5684(3) 0.66895(14) 0.8946(2) 0.0344(9) Uani 1 1 d . . .
H43 H 0.5401 0.6506 0.8526 0.041 Uiso 1 1 calc R . .
C44 C 0.5171(3) 0.70619(13) 0.9073(2) 0.0281(8) Uani 1 1 d . . .
C45 C 0.5629(3) 0.73585(13) 0.9698(2) 0.0263(8) Uani 1 1 d . . .
C46 C 0.4144(3) 0.71449(13) 0.8563(2) 0.0299(8) Uani 1 1 d . . .
C47 C 0.2010(3) 0.62960(12) 0.7886(2) 0.0288(8) Uani 1 1 d . B .
C48 C 0.1521(3) 0.58737(13) 0.8067(2) 0.0283(8) Uani 1 1 d . . .
C49 C 0.102(2) 0.5916(19) 0.855(3) 0.036(5) Uani 0.501(5) 1 d P B 1
H49 H 0.0968 0.6198 0.8763 0.044 Uiso 0.501(5) 1 calc PR B 1
C49A C 0.075(2) 0.590(2) 0.845(3) 0.036(5) Uani 0.499(5) 1 d P B 2
H49A H 0.0642 0.6176 0.8650 0.044 Uiso 0.499(5) 1 calc PR B 2
C50 C 0.0531(9) 0.5519(6) 0.8745(9) 0.031(2) Uani 0.501(5) 1 d P B 1
C50A C 0.0181(9) 0.5533(6) 0.8527(9) 0.031(2) Uani 0.499(5) 1 d P B 2
C51 C -0.0007(9) 0.5528(4) 0.9299(7) 0.053(2) Uani 0.501(5) 1 d P B 1
H51 H -0.0034 0.5799 0.9557 0.063 Uiso 0.501(5) 1 calc PR B 1
C51A C -0.0603(9) 0.5577(4) 0.8865(7) 0.053(2) Uani 0.499(5) 1 d P B 2
H51A H -0.0735 0.5861 0.9040 0.063 Uiso 0.499(5) 1 calc PR B 2
C52 C -0.0481(9) 0.5151(4) 0.9455(7) 0.059(2) Uani 0.501(5) 1 d P B 1
H52 H -0.0832 0.5165 0.9811 0.071 Uiso 0.501(5) 1 calc PR B 1
C52A C -0.1159(9) 0.5216(4) 0.8935(7) 0.059(2) Uani 0.499(5) 1 d P B 2
H52A H -0.1691 0.5256 0.9133 0.071 Uiso 0.499(5) 1 calc PR B 2
C53 C -0.0434(9) 0.4740(4) 0.9074(7) 0.049(2) Uani 0.501(5) 1 d P B 1
H53 H -0.0755 0.4481 0.9178 0.059 Uiso 0.501(5) 1 calc PR B 1
C53A C -0.0944(9) 0.4777(4) 0.8710(7) 0.049(2) Uani 0.499(5) 1 d P B 2
H53A H -0.1320 0.4529 0.8784 0.059 Uiso 0.499(5) 1 calc PR B 2
C54 C 0.0081(18) 0.4721(14) 0.8552(19) 0.035(4) Uani 0.501(5) 1 d P B 1
H54 H 0.0159 0.4439 0.8344 0.042 Uiso 0.501(5) 1 calc PR B 1
C54A C -0.0202(17) 0.4707(14) 0.8389(19) 0.035(4) Uani 0.499(5) 1 d P B 2
H54A H -0.0114 0.4420 0.8206 0.042 Uiso 0.499(5) 1 calc PR B 2
C55 C 0.0484(3) 0.50938(14) 0.8326(3) 0.0377(9) Uani 1 1 d . . .
C56 C 0.1118(3) 0.50614(13) 0.7860(2) 0.0299(8) Uani 1 1 d . B .
C57 C 0.1656(3) 0.54409(13) 0.7755(2) 0.0311(8) Uani 1 1 d . B .
C58 C 0.1207(3) 0.46169(13) 0.7459(3) 0.0337(9) Uani 1 1 d . . .
H58A H 0.1468 0.4385 0.7842 0.040 Uiso 1 1 calc R B .
H58B H 0.1692 0.4660 0.7183 0.040 Uiso 1 1 calc R . .
C59 C -0.0247(3) 0.94366(12) 0.8093(2) 0.0291(8) Uani 1 1 d . . .
C60 C 0.0290(3) 0.96908(13) 0.8745(2) 0.0329(9) Uani 1 1 d . . .
C61 C 0.0022(4) 1.01379(14) 0.8907(3) 0.0395(10) Uani 1 1 d . . .
H61 H -0.0542 1.0274 0.8580 0.047 Uiso 1 1 calc R . .
C62 C 0.0571(4) 1.03738(15) 0.9531(3) 0.0504(12) Uani 1 1 d . . .
H62 H 0.0391 1.0671 0.9610 0.060 Uiso 1 1 calc R . .
C63 C 0.1402(4) 1.01735(17) 1.0054(3) 0.0512(12) Uani 1 1 d . . .
H63 H 0.1778 1.0337 1.0474 0.061 Uiso 1 1 calc R . .
C64 C 0.1647(3) 0.97371(16) 0.9937(3) 0.0455(11) Uani 1 1 d . . .
H64 H 0.2170 0.9596 1.0299 0.055 Uiso 1 1 calc R . .
C65 C 0.1131(3) 0.94916(14) 0.9282(3) 0.0352(9) Uani 1 1 d . . .
C66 C 0.1439(3) 0.90527(13) 0.9143(2) 0.0327(8) Uani 1 1 d . . .
H66 H 0.1992 0.8924 0.9492 0.039 Uiso 1 1 calc R . .
C67 C 0.0950(3) 0.88101(12) 0.8511(2) 0.0274(8) Uani 1 1 d . . .
C68 C 0.0087(3) 0.90052(13) 0.7979(2) 0.0283(8) Uani 1 1 d . . .
C69 C 0.1303(3) 0.83491(13) 0.8384(2) 0.0282(8) Uani 1 1 d . . .
C70 C -0.0521(3) 0.74952(17) 0.8283(3) 0.0447(11) Uani 1 1 d . . .
H70 H -0.0599 0.7801 0.8140 0.054 Uiso 1 1 calc R . .
C71 C -0.2278(4) 0.7490(2) 0.8156(4) 0.0762(19) Uani 1 1 d . . .
H71A H -0.2498 0.7503 0.8602 0.114 Uiso 1 1 calc R . .
H71B H -0.2740 0.7312 0.7773 0.114 Uiso 1 1 calc R . .
H71C H -0.2245 0.7794 0.7968 0.114 Uiso 1 1 calc R . .
C72 C -0.1242(5) 0.6809(3) 0.8557(6) 0.102(3) Uani 1 1 d . . .
H72A H -0.0715 0.6664 0.8408 0.153 Uiso 1 1 calc R . .
H72B H -0.1864 0.6661 0.8310 0.153 Uiso 1 1 calc R . .
H72C H -0.1108 0.6785 0.9098 0.153 Uiso 1 1 calc R . .
C73 C 0.6921(4) 0.6080(2) 0.7058(4) 0.0648(16) Uani 1 1 d . . .
H73 H 0.6521 0.5895 0.7257 0.078 Uiso 1 1 calc R . .
C74 C 0.8373(8) 0.6145(3) 0.6637(7) 0.145(5) Uani 1 1 d . . .
H74A H 0.8192 0.6113 0.6094 0.218 Uiso 1 1 calc R . .
H74B H 0.9039 0.6033 0.6857 0.218 Uiso 1 1 calc R . .
H74C H 0.8341 0.6461 0.6766 0.218 Uiso 1 1 calc R . .
C75 C 0.7908(6) 0.5405(3) 0.7032(7) 0.119(4) Uani 1 1 d . . .
H75A H 0.7605 0.5285 0.7396 0.178 Uiso 1 1 calc R . .
H75B H 0.8617 0.5360 0.7213 0.178 Uiso 1 1 calc R . .
H75C H 0.7646 0.5249 0.6556 0.178 Uiso 1 1 calc R . .
C76 C 0.3502(9) 0.6253(4) 0.9809(6) 0.127(3) Uiso 1 1 d . . .
H76 H 0.3944 0.6446 0.9668 0.152 Uiso 1 1 calc R . .
C77 C 0.3040(7) 0.5411(3) 0.9986(5) 0.106(3) Uiso 1 1 d . . .
H77A H 0.2591 0.5540 1.0236 0.159 Uiso 1 1 calc R . .
H77B H 0.3498 0.5210 1.0328 0.159 Uiso 1 1 calc R . .
H77C H 0.2667 0.5244 0.9546 0.159 Uiso 1 1 calc R . .
C78 C 0.4320(9) 0.5642(4) 0.9423(7) 0.142(4) Uiso 1 1 d . . .
H78A H 0.4024 0.5603 0.8887 0.213 Uiso 1 1 calc R . .
H78B H 0.4629 0.5361 0.9641 0.213 Uiso 1 1 calc R . .
H78C H 0.4814 0.5878 0.9513 0.213 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
Er1 O1 2.374(3) . ?
Er1 O2 2.471(3) . ?
Er1 O4 2.274(3) 2_656 ?
Er1 O7 2.313(3) . ?
Er1 O10 2.251(3) . ?
Er1 O14 2.322(3) . ?
Er1 O19 2.393(3) . ?
Er1 O20 2.427(3) . ?
Er1 C1 2.799(4) . ?
Er2 O5 2.324(3) 2_656 ?
Er2 O8 2.300(3) . ?
Er2 O11 2.325(3) . ?
Er2 O13 2.293(3) . ?
Er2 O16 2.407(3) . ?
Er2 O17 2.454(3) . ?
Er2 O21 2.452(3) . ?
Er2 O22 2.321(3) . ?
Er2 C69 2.820(4) . ?
O1 C1 1.260(5) . ?
O2 C1 1.270(5) . ?
O3 C11 1.372(5) . ?
O4 Er1 2.274(3) 2_646 ?
O4 C23 1.253(5) . ?
O5 Er2 2.324(3) 2_646 ?
O5 C23 1.264(5) . ?
O6 C22 1.366(5) . ?
O7 C24 1.252(5) . ?
O8 C24 1.265(5) . ?
O9 C34 1.356(5) . ?
O10 C46 1.242(5) . ?
O11 C46 1.275(5) . ?
O12 C45 1.361(5) . ?
O13 C47 1.246(5) . ?
O14 C47 1.263(5) . ?
O15 C57 1.340(5) . ?
O16 C69 1.266(5) . ?
O17 C69 1.275(5) . ?
O18 C68 1.358(5) . ?
O22 C70 1.242(6) . ?
O23 C73 1.218(8) . ?
O24 C76 1.167(13) . ?
N1 C70 1.293(6) . ?
N1 C71 1.445(7) . ?
N1 C72 1.439(8) . ?
N2 C73 1.308(8) . ?
N2 C74 1.437(9) . ?
N2 C75 1.445(9) . ?
N3 C76 1.446(12) . ?
N3 C77 1.402(11) . ?
N3 C78 1.414(13) . ?
C1 C2 1.495(5) . ?
C2 C3 1.358(6) . ?
C2 C11 1.424(6) . ?
C3 C4 1.408(6) . ?
C4 C5 1.412(7) . ?
C4 C9 1.425(6) . ?
C5 C6 1.364(7) . ?
C6 C7 1.403(8) . ?
C7 C8 1.360(7) . ?
C8 C9 1.424(5) . ?
C9 C10 1.425(6) . ?
C10 C11 1.380(5) . ?
C10 C12 1.527(6) . ?
C12 C13 1.520(5) . ?
C13 C14 1.422(6) . ?
C13 C22 1.383(5) . ?
C14 C15 1.420(6) . ?
C14 C19 1.423(6) . ?
C15 C16 1.358(7) . ?
C16 C17 1.401(7) . ?
C17 C18 1.360(7) . ?
C18 C19 1.413(6) . ?
C19 C20 1.409(6) . ?
C20 C21 1.364(6) . ?
C21 C22 1.424(5) . ?
C21 C23 1.487(5) . ?
C24 C25 1.506(5) . ?
C25 C26 1.364(6) . ?
C25 C34 1.431(6) . ?
C26 C27 1.415(5) . ?
C27 C28 1.405(6) . ?
C27 C32 1.429(5) . ?
C28 C29 1.369(6) . ?
C29 C30 1.402(7) . ?
C30 C31 1.358(6) . ?
C31 C32 1.420(5) . ?
C32 C33 1.424(6) . ?
C33 C34 1.393(5) . ?
C33 C35 1.527(5) . ?
C35 C36 1.524(5) 4_475 ?
C36 C35 1.524(5) 4_676 ?
C36 C37 1.425(6) . ?
C36 C45 1.376(5) . ?
C37 C38 1.424(5) . ?
C37 C42 1.417(6) . ?
C38 C39 1.352(7) . ?
C39 C40 1.383(8) . ?
C40 C41 1.386(8) . ?
C41 C42 1.420(6) . ?
C42 C43 1.398(6) . ?
C43 C44 1.365(6) . ?
C44 C45 1.435(5) . ?
C44 C46 1.489(5) . ?
C47 C48 1.499(5) . ?
C48 C49 1.29(6) . ?
C48 C49A 1.45(5) . ?
C48 C57 1.428(5) . ?
C49 C50 1.45(6) . ?
C49A C50A 1.37(5) . ?
C50 C51 1.44(2) . ?
C50 C55 1.457(18) . ?
C50A C51A 1.42(2) . ?
C50A C55 1.439(18) . ?
C51 C52 1.364(15) . ?
C51A C52A 1.343(15) . ?
C52 C53 1.406(16) . ?
C52A C53A 1.413(16) . ?
C53 C54 1.36(4) . ?
C53A C54A 1.35(4) . ?
C54 C55 1.35(4) . ?
C54A C55 1.51(3) . ?
C55 C56 1.408(6) . ?
C56 C57 1.389(6) . ?
C56 C58 1.521(5) . ?
C58 C59 1.524(5) 2_546 ?
C59 C58 1.524(5) 2_556 ?
C59 C60 1.425(6) . ?
C59 C68 1.385(5) . ?
C60 C61 1.419(6) . ?
C60 C65 1.423(6) . ?
C61 C62 1.368(7) . ?
C62 C63 1.405(7) . ?
C63 C64 1.358(7) . ?
C64 C65 1.409(6) . ?
C65 C66 1.404(6) . ?
C66 C67 1.364(6) . ?
C67 C68 1.434(5) . ?
C67 C69 1.481(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 53.59(9) . . ?
O1 Er1 O19 85.57(11) . . ?
O1 Er1 O20 75.39(10) . . ?
O1 Er1 C1 26.62(11) . . ?
O2 Er1 C1 26.99(10) . . ?
O4 Er1 O1 145.05(11) 2_656 . ?
O4 Er1 O2 142.03(10) 2_656 . ?
O4 Er1 O7 80.66(11) 2_656 . ?
O4 Er1 O14 128.39(11) 2_656 . ?
O4 Er1 O19 77.19(11) 2_656 . ?
O4 Er1 O20 70.32(10) 2_656 . ?
O4 Er1 C1 153.75(11) 2_656 . ?
O7 Er1 O1 97.54(10) . . ?
O7 Er1 O2 136.76(11) . . ?
O7 Er1 O14 72.80(11) . . ?
O7 Er1 O19 144.59(12) . . ?
O7 Er1 O20 75.78(11) . . ?
O7 Er1 C1 118.99(11) . . ?
O10 Er1 O1 134.45(10) . . ?
O10 Er1 O2 81.56(10) . . ?
O10 Er1 O4 75.58(11) . 2_656 ?
O10 Er1 O7 112.94(12) . . ?
O10 Er1 O14 75.40(11) . . ?
O10 Er1 O19 87.84(12) . . ?
O10 Er1 O20 142.89(11) . . ?
O10 Er1 C1 108.33(11) . . ?
O14 Er1 O1 82.86(11) . . ?
O14 Er1 O2 72.21(11) . . ?
O14 Er1 O19 142.22(11) . . ?
O14 Er1 O20 138.72(10) . . ?
O14 Er1 C1 76.62(11) . . ?
O19 Er1 O2 71.99(11) . . ?
O19 Er1 O20 70.92(11) . . ?
O19 Er1 C1 77.04(11) . . ?
O20 Er1 O2 117.79(10) . . ?
O20 Er1 C1 96.42(11) . . ?
O5 Er2 O11 75.13(11) 2_656 . ?
O5 Er2 O16 82.56(10) 2_656 . ?
O5 Er2 O17 71.62(10) 2_656 . ?
O5 Er2 O21 140.51(10) 2_656 . ?
O5 Er2 C69 76.87(10) 2_656 . ?
O8 Er2 O5 76.99(11) . 2_656 ?
O8 Er2 O11 131.43(11) . . ?
O8 Er2 O16 131.31(10) . . ?
O8 Er2 O17 78.22(10) . . ?
O8 Er2 O21 141.77(11) . . ?
O8 Er2 O22 79.92(12) . . ?
O8 Er2 C69 105.05(11) . . ?
O11 Er2 O16 82.97(10) . . ?
O11 Er2 O17 127.27(10) . . ?
O11 Er2 O21 70.84(11) . . ?
O11 Er2 C69 106.25(11) . . ?
O13 Er2 O5 120.21(11) . 2_656 ?
O13 Er2 O8 75.81(11) . . ?
O13 Er2 O11 85.02(10) . . ?
O13 Er2 O16 150.31(10) . . ?
O13 Er2 O17 147.43(10) . . ?
O13 Er2 O21 76.36(10) . . ?
O13 Er2 O22 83.47(12) . . ?
O13 Er2 C69 162.02(11) . . ?
O16 Er2 O17 53.37(9) . . ?
O16 Er2 O21 74.06(10) . . ?
O16 Er2 C69 26.57(10) . . ?
O17 Er2 C69 26.86(10) . . ?
O21 Er2 O17 115.05(10) . . ?
O21 Er2 C69 93.87(11) . . ?
O22 Er2 O5 140.75(11) . 2_656 ?
O22 Er2 O11 142.05(12) . . ?
O22 Er2 O16 89.51(12) . . ?
O22 Er2 O17 72.87(11) . . ?
O22 Er2 O21 71.33(11) . . ?
O22 Er2 C69 79.08(12) . . ?
C1 O1 Er1 95.8(2) . . ?
C1 O2 Er1 91.0(2) . . ?
C23 O4 Er1 141.0(3) . 2_646 ?
C23 O5 Er2 146.0(2) . 2_646 ?
C24 O7 Er1 140.8(3) . . ?
C24 O8 Er2 149.7(2) . . ?
C46 O10 Er1 171.7(3) . . ?
C46 O11 Er2 121.7(2) . . ?
C47 O13 Er2 149.8(3) . . ?
C47 O14 Er1 139.3(2) . . ?
C69 O16 Er2 95.2(2) . . ?
C69 O17 Er2 92.8(2) . . ?
C70 O22 Er2 143.4(3) . . ?
C70 N1 C71 122.9(5) . . ?
C70 N1 C72 120.5(5) . . ?
C72 N1 C71 116.5(5) . . ?
C73 N2 C74 121.0(6) . . ?
C73 N2 C75 123.5(6) . . ?
C74 N2 C75 115.5(6) . . ?
C77 N3 C76 131.4(9) . . ?
C77 N3 C78 118.2(8) . . ?
C78 N3 C76 110.4(9) . . ?
O1 C1 Er1 57.56(19) . . ?
O1 C1 O2 119.5(3) . . ?
O1 C1 C2 121.1(4) . . ?
O2 C1 Er1 62.00(18) . . ?
O2 C1 C2 119.4(3) . . ?
C2 C1 Er1 177.8(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C11 118.8(3) . . ?
C11 C2 C1 121.0(4) . . ?
C2 C3 C4 122.5(4) . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 C9 118.2(4) . . ?
C5 C4 C9 119.7(4) . . ?
C6 C5 C4 120.8(5) . . ?
C5 C6 C7 119.8(5) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 121.0(4) . . ?
C8 C9 C4 117.4(4) . . ?
C8 C9 C10 122.9(4) . . ?
C10 C9 C4 119.7(3) . . ?
C9 C10 C12 120.7(3) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 C12 120.4(4) . . ?
O3 C11 C2 119.7(3) . . ?
O3 C11 C10 118.7(4) . . ?
C10 C11 C2 121.6(4) . . ?
C13 C12 C10 113.8(3) . . ?
C14 C13 C12 121.3(3) . . ?
C22 C13 C12 119.9(4) . . ?
C22 C13 C14 118.8(4) . . ?
C13 C14 C19 120.0(4) . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 C19 117.1(4) . . ?
C16 C15 C14 121.3(4) . . ?
C15 C16 C17 121.5(4) . . ?
C18 C17 C16 119.0(4) . . ?
C17 C18 C19 121.4(5) . . ?
C18 C19 C14 119.7(4) . . ?
C20 C19 C14 118.7(4) . . ?
C20 C19 C18 121.6(4) . . ?
C21 C20 C19 121.8(4) . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 C23 119.1(3) . . ?
C22 C21 C23 121.7(3) . . ?
O6 C22 C13 118.8(3) . . ?
O6 C22 C21 119.6(3) . . ?
C13 C22 C21 121.6(4) . . ?
O4 C23 O5 124.3(4) . . ?
O4 C23 C21 117.8(4) . . ?
O5 C23 C21 117.8(3) . . ?
O7 C24 O8 124.0(3) . . ?
O7 C24 C25 118.8(4) . . ?
O8 C24 C25 117.3(3) . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 C34 119.3(3) . . ?
C34 C25 C24 121.1(4) . . ?
C25 C26 C27 121.6(4) . . ?
C26 C27 C32 119.0(4) . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 C32 119.4(3) . . ?
C29 C28 C27 121.4(4) . . ?
C28 C29 C30 119.2(4) . . ?
C31 C30 C29 121.3(4) . . ?
C30 C31 C32 121.1(4) . . ?
C31 C32 C27 117.6(4) . . ?
C31 C32 C33 122.6(4) . . ?
C33 C32 C27 119.8(3) . . ?
C32 C33 C35 121.5(3) . . ?
C34 C33 C32 118.7(4) . . ?
C34 C33 C35 119.7(3) . . ?
O9 C34 C25 120.7(3) . . ?
O9 C34 C33 117.8(4) . . ?
C33 C34 C25 121.4(4) . . ?
C36 C35 C33 113.5(3) 4_475 . ?
C37 C36 C35 121.1(3) . 4_676 ?
C45 C36 C35 120.3(3) . 4_676 ?
C45 C36 C37 118.5(4) . . ?
C38 C37 C36 122.1(4) . . ?
C42 C37 C36 120.1(3) . . ?
C42 C37 C38 117.7(4) . . ?
C39 C38 C37 120.9(5) . . ?
C38 C39 C40 121.6(5) . . ?
C39 C40 C41 120.2(5) . . ?
C40 C41 C42 119.4(5) . . ?
C37 C42 C41 120.0(4) . . ?
C43 C42 C37 118.8(4) . . ?
C43 C42 C41 121.1(4) . . ?
C44 C43 C42 121.5(4) . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 C46 118.9(4) . . ?
C45 C44 C46 121.9(3) . . ?
O12 C45 C36 118.9(3) . . ?
O12 C45 C44 120.4(3) . . ?
C36 C45 C44 120.6(4) . . ?
O10 C46 O11 123.1(3) . . ?
O10 C46 C44 119.3(4) . . ?
O11 C46 C44 117.6(4) . . ?
O13 C47 O14 123.8(4) . . ?
O13 C47 C48 119.3(4) . . ?
O14 C47 C48 116.9(3) . . ?
C49 C48 C47 117(2) . . ?
C49 C48 C57 122(2) . . ?
C49A C48 C47 121(2) . . ?
C57 C48 C47 121.4(4) . . ?
C57 C48 C49A 116(2) . . ?
C48 C49 C50 119(4) . . ?
C50A C49A C48 124(4) . . ?
C49 C50 C55 120(3) . . ?
C51 C50 C49 123(3) . . ?
C51 C50 C55 116.2(13) . . ?
C49A C50A C51A 122(3) . . ?
C49A C50A C55 116(3) . . ?
C51A C50A C55 121.4(13) . . ?
C52 C51 C50 121.6(11) . . ?
C52A C51A C50A 121.0(11) . . ?
C51 C52 C53 119.5(10) . . ?
C51A C52A C53A 120.8(10) . . ?
C54 C53 C52 120.0(18) . . ?
C54A C53A C52A 121.5(18) . . ?
C55 C54 C53 123(3) . . ?
C53A C54A C55 121(3) . . ?
C50 C55 C54A 122.0(17) . . ?
C50A C55 C54A 114.0(17) . . ?
C54 C55 C50 119.0(19) . . ?
C54 C55 C50A 117.5(19) . . ?
C54 C55 C56 122.0(18) . . ?
C56 C55 C50 116.2(8) . . ?
C56 C55 C50A 120.4(8) . . ?
C56 C55 C54A 121.7(16) . . ?
C55 C56 C58 120.7(4) . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 C58 119.5(4) . . ?
O15 C57 C48 121.2(4) . . ?
O15 C57 C56 117.9(4) . . ?
C56 C57 C48 120.9(4) . . ?
C56 C58 C59 116.0(3) . 2_546 ?
C60 C59 C58 121.7(3) . 2_556 ?
C68 C59 C58 119.1(4) . 2_556 ?
C68 C59 C60 119.1(4) . . ?
C61 C60 C59 123.6(4) . . ?
C61 C60 C65 116.7(4) . . ?
C65 C60 C59 119.7(3) . . ?
C62 C61 C60 121.7(4) . . ?
C61 C62 C63 120.9(4) . . ?
C64 C63 C62 118.8(5) . . ?
C63 C64 C65 121.8(5) . . ?
C64 C65 C60 119.9(4) . . ?
C66 C65 C60 119.1(4) . . ?
C66 C65 C64 121.0(4) . . ?
C67 C66 C65 121.9(4) . . ?
C66 C67 C68 119.1(3) . . ?
C66 C67 C69 120.3(3) . . ?
C68 C67 C69 120.6(3) . . ?
O18 C68 C59 118.7(3) . . ?
O18 C68 C67 120.2(3) . . ?
C59 C68 C67 121.0(4) . . ?
O16 C69 Er2 58.21(19) . . ?
O16 C69 O17 118.4(3) . . ?
O16 C69 C67 121.7(4) . . ?
O17 C69 Er2 60.39(18) . . ?
O17 C69 C67 119.9(3) . . ?
C67 C69 Er2 175.4(3) . . ?
O22 C70 N1 125.8(5) . . ?
O23 C73 N2 126.7(6) . . ?
O24 C76 N3 116.6(12) . . ?
####################################################################### 
# 
# 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_Yb-p21c
_database_code_depnum_ccdc_archive 'CCDC 1024573'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H53 N O22 Yb2, 2(C3 H7 N O), O'
_chemical_formula_sum            'C78 H71 N3 O25 Yb2'
_chemical_formula_weight         1796.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O4N1Yb1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0088(4)
_cell_length_b                   29.2317(6)
_cell_length_c                   18.4902(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.187(3)
_cell_angle_gamma                90.00
_cell_volume                     7233.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.0600
_cell_measurement_theta_min      3.2250
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  0.77600
_exptl_absorpt_correction_T_min  0.59814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32154
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -17.00   24.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega   51.00   96.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -       19.6323  178.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   59.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -       19.6323  -19.0000 -180.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   50.00   0.5000   17.7700
omega____ theta____ kappa____ phi______ frames
    -       19.6323  -77.0000  -30.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0143765000
_diffrn_orient_matrix_UB_12      0.0232976000
_diffrn_orient_matrix_UB_13      0.0013715000
_diffrn_orient_matrix_UB_21      -0.0503087000
_diffrn_orient_matrix_UB_22      0.0066941000
_diffrn_orient_matrix_UB_23      -0.0055107000
_diffrn_orient_matrix_UB_31      0.0083588000
_diffrn_orient_matrix_UB_32      0.0001316000
_diffrn_orient_matrix_UB_33      0.0397244000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9134
_reflns_number_total             14771
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14771
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Yb1 Yb 0.326629(14) 0.328443(7) 0.172878(10) 0.02194(5) Uani 1 1 d . . .
Yb2 Yb 0.187039(14) 0.255875(7) 0.320144(10) 0.02065(5) Uani 1 1 d U . .
O1 O 0.3890(2) 0.30441(12) 0.29259(15) 0.0350(10) Uani 1 1 d U . .
O2 O 0.3568(2) 0.26078(12) 0.37982(16) 0.0347(10) Uani 1 1 d U . .
O3 O 0.5102(2) 0.22901(11) 0.48665(16) 0.0339(10) Uani 1 1 d U . .
H3 H 0.4505 0.2321 0.4646 0.051 Uiso 1 1 calc R . .
O4 O 0.1574(2) 0.31701(12) 0.12443(16) 0.0379(10) Uani 1 1 d U . .
O5 O 0.0945(2) 0.27607(12) 0.20107(15) 0.0339(10) Uani 1 1 d . . .
O6 O -0.0908(2) 0.25792(13) 0.16480(15) 0.0454(11) Uani 1 1 d U . .
H6 H -0.0354 0.2628 0.1944 0.068 Uiso 1 1 calc R . .
O7 O 0.3356(2) 0.39756(11) 0.10963(15) 0.0324(10) Uani 1 1 d . . .
O8 O 0.4390(2) 0.39289(11) 0.22385(15) 0.0340(10) Uani 1 1 d . . .
O9 O 0.5497(2) 0.46074(11) 0.28447(15) 0.0355(10) Uani 1 1 d . . .
H9 H 0.5225 0.4357 0.2817 0.053 Uiso 1 1 calc R . .
O10 O 0.3234(2) 0.25174(10) 0.16383(15) 0.0314(9) Uani 1 1 d . . .
O11 O 0.2604(2) 0.21484(11) 0.24489(16) 0.0331(10) Uani 1 1 d . . .
O12 O 0.2522(2) 0.12563(11) 0.22650(17) 0.0382(10) Uani 1 1 d . . .
H12 H 0.2320 0.1510 0.2339 0.057 Uiso 1 1 calc R . .
O13 O 0.2036(2) 0.18486(11) 0.38720(15) 0.0324(10) Uani 1 1 d . . .
O14 O 0.0882(2) 0.18677(11) 0.27734(15) 0.0296(9) Uani 1 1 d U . .
O15 O -0.0425(2) 0.12353(11) 0.23584(15) 0.0372(10) Uani 1 1 d . . .
H15 H -0.0122 0.1472 0.2336 0.056 Uiso 1 1 calc R . .
O16 O 0.1936(2) 0.33345(11) 0.32012(15) 0.0334(10) Uani 1 1 d . . .
O17 O 0.2504(2) 0.37406(11) 0.24044(16) 0.0347(10) Uani 1 1 d . . .
O18 O 0.2283(2) 0.46048(12) 0.23272(18) 0.0529(11) Uani 1 1 d U . .
H18 H 0.2582 0.4364 0.2327 0.079 Uiso 1 1 calc R . .
O19 O 0.3052(2) 0.30678(12) 0.04244(15) 0.0369(10) Uani 1 1 d . . .
H19A H 0.2881 0.2787 0.0362 0.055 Uiso 1 1 d R . .
H19B H 0.2596 0.3233 0.0133 0.055 Uiso 1 1 d R . .
O20 O 0.4860(2) 0.31195(13) 0.15577(18) 0.0437(11) Uani 1 1 d U . .
O21 O 0.2145(2) 0.27550(12) 0.45360(15) 0.0407(11) Uani 1 1 d . . .
H21A H 0.2226 0.3050 0.4598 0.061 Uiso 1 1 d R . .
H21B H 0.1632 0.2673 0.4686 0.061 Uiso 1 1 d R . .
O22 O 0.0345(2) 0.26828(12) 0.33989(16) 0.0408(11) Uani 1 1 d . . .
O23 O 0.6656(3) 0.35178(17) 0.1948(2) 0.0841(17) Uani 1 1 d U . .
O24 O 0.2910(5) 0.3605(2) 0.5010(3) 0.170(3) Uani 1 1 d U . .
O25 O 0.0770(8) 0.2933(5) 0.5279(6) 0.158(4) Uani 0.554(7) 1 d PU A 1
O25A O 0.1168(10) 0.3514(6) 0.5487(7) 0.158(4) Uani 0.446(7) 1 d PU A 2
N1 N -0.1304(3) 0.27196(18) 0.3346(2) 0.0579(11) Uani 1 1 d U . .
N2 N 0.7693(3) 0.41100(18) 0.1933(3) 0.0706(15) Uani 1 1 d U . .
N3 N 0.3591(5) 0.42472(15) 0.4766(3) 0.090(2) Uani 1 1 d DU . .
C1 C 0.4153(3) 0.28630(16) 0.3563(2) 0.0221(12) Uani 1 1 d U . .
C2 C 0.5180(3) 0.29402(17) 0.4073(2) 0.0255(13) Uani 1 1 d . . .
C3 C 0.5687(3) 0.33170(17) 0.3949(2) 0.0312(14) Uani 1 1 d . . .
H3A H 0.5405 0.3503 0.3533 0.037 Uiso 1 1 calc R . .
C4 C 0.6631(3) 0.34261(17) 0.4444(2) 0.0316(13) Uani 1 1 d U . .
C5 C 0.7095(4) 0.3850(2) 0.4391(3) 0.0464(16) Uani 1 1 d U . .
H5 H 0.6782 0.4056 0.4013 0.056 Uiso 1 1 calc R . .
C6 C 0.8000(4) 0.3957(2) 0.4893(3) 0.0557(17) Uani 1 1 d U . .
H6A H 0.8297 0.4238 0.4863 0.067 Uiso 1 1 calc R . .
C7 C 0.8469(4) 0.3646(2) 0.5441(3) 0.0492(17) Uani 1 1 d U . .
H7 H 0.9087 0.3722 0.5775 0.059 Uiso 1 1 calc R . .
C8 C 0.8065(3) 0.32334(19) 0.5514(3) 0.0401(15) Uani 1 1 d U . .
H8 H 0.8414 0.3032 0.5889 0.048 Uiso 1 1 calc R . .
C9 C 0.7105(3) 0.31048(17) 0.5021(2) 0.0249(13) Uani 1 1 d . . .
C10 C 0.6610(3) 0.27024(16) 0.5114(2) 0.0214(12) Uani 1 1 d U . .
C11 C 0.5623(3) 0.26509(16) 0.4694(2) 0.0229(13) Uani 1 1 d . . .
C12 C 0.7121(3) 0.23404(18) 0.5693(2) 0.0292(14) Uani 1 1 d . . .
H12A H 0.6639 0.2105 0.5707 0.035 Uiso 1 1 calc R . .
H12B H 0.7345 0.2480 0.6190 0.035 Uiso 1 1 calc R . .
C13 C 0.0853(3) 0.29896(17) 0.1415(2) 0.0291(13) Uani 1 1 d U . .
C14 C -0.0173(3) 0.30433(18) 0.0863(2) 0.0288(14) Uani 1 1 d . . .
C15 C -0.0333(3) 0.33005(16) 0.0223(2) 0.0279(13) Uani 1 1 d U . .
H15A H 0.0212 0.3435 0.0117 0.033 Uiso 1 1 calc R . .
C16 C -0.1290(3) 0.33691(16) -0.0283(2) 0.0257(13) Uani 1 1 d . . .
C17 C -0.1429(4) 0.36590(18) -0.0928(2) 0.0367(16) Uani 1 1 d . . .
H17 H -0.0876 0.3786 -0.1032 0.044 Uiso 1 1 calc R . .
C18 C -0.2351(4) 0.37499(19) -0.1385(2) 0.0436(17) Uani 1 1 d . . .
H18A H -0.2431 0.3934 -0.1809 0.052 Uiso 1 1 calc R . .
C19 C -0.3196(4) 0.35676(19) -0.1224(2) 0.0423(17) Uani 1 1 d . . .
H19 H -0.3832 0.3638 -0.1536 0.051 Uiso 1 1 calc R . .
C20 C -0.3090(3) 0.32854(17) -0.0609(2) 0.0305(14) Uani 1 1 d . . .
H20 H -0.3658 0.3167 -0.0515 0.037 Uiso 1 1 calc R . .
C21 C -0.2139(3) 0.31719(16) -0.0116(2) 0.0245(13) Uani 1 1 d . . .
C22 C -0.1984(3) 0.28814(17) 0.0514(2) 0.0248(13) Uani 1 1 d . . .
C23 C -0.1031(3) 0.28357(17) 0.1014(2) 0.0269(13) Uani 1 1 d . . .
C24 C 0.4045(3) 0.41507(16) 0.1634(2) 0.0244(13) Uani 1 1 d . . .
C25 C 0.4466(3) 0.46085(16) 0.1535(2) 0.0238(12) Uani 1 1 d . . .
C26 C 0.4163(3) 0.48315(17) 0.0867(2) 0.0331(15) Uani 1 1 d . . .
H26 H 0.3682 0.4698 0.0463 0.040 Uiso 1 1 calc R . .
C27 C 0.4561(3) 0.52636(17) 0.0768(2) 0.0338(14) Uani 1 1 d . . .
C28 C 0.4214(4) 0.54980(19) 0.0058(3) 0.0426(17) Uani 1 1 d . . .
H28 H 0.3706 0.5369 -0.0332 0.051 Uiso 1 1 calc R . .
C29 C 0.4621(4) 0.59135(19) -0.0056(3) 0.0488(18) Uani 1 1 d . . .
H29 H 0.4363 0.6078 -0.0502 0.059 Uiso 1 1 calc R . .
C30 C 0.5431(4) 0.60768(19) 0.0520(3) 0.0468(16) Uani 1 1 d U . .
H30 H 0.5752 0.6341 0.0434 0.056 Uiso 1 1 calc R . .
C31 C 0.5776(3) 0.58627(17) 0.1215(2) 0.0371(14) Uani 1 1 d U . .
H31 H 0.6311 0.5989 0.1587 0.044 Uiso 1 1 calc R . .
C32 C 0.5328(3) 0.54542(17) 0.1369(2) 0.0292(13) Uani 1 1 d U . .
C33 C 0.5633(3) 0.52335(16) 0.2084(2) 0.0250(13) Uani 1 1 d . . .
C34 C 0.5201(3) 0.48166(16) 0.2151(2) 0.0241(13) Uani 1 1 d . . .
C35 C 0.6383(3) 0.54551(16) 0.2749(2) 0.0286(14) Uani 1 1 d . . .
H35A H 0.6505 0.5251 0.3180 0.034 Uiso 1 1 calc R . .
H35B H 0.7007 0.5490 0.2629 0.034 Uiso 1 1 calc R . .
C36 C 0.3140(3) 0.21644(15) 0.2000(2) 0.0234(13) Uani 1 1 d . . .
C37 C 0.3690(3) 0.17542(16) 0.1905(2) 0.0256(13) Uani 1 1 d . . .
C38 C 0.4531(3) 0.17893(17) 0.1677(2) 0.0339(14) Uani 1 1 d . . .
H38 H 0.4722 0.2076 0.1548 0.041 Uiso 1 1 calc R . .
C39 C 0.5114(3) 0.14086(18) 0.1630(2) 0.0348(15) Uani 1 1 d . . .
C40 C 0.6011(4) 0.1455(2) 0.1409(3) 0.0495(17) Uani 1 1 d . . .
H40 H 0.6223 0.1744 0.1313 0.059 Uiso 1 1 calc R . .
C41 C 0.6543(4) 0.1086(2) 0.1342(3) 0.0578(17) Uani 1 1 d U . .
H41 H 0.7118 0.1120 0.1193 0.069 Uiso 1 1 calc R . .
C42 C 0.6238(4) 0.0647(2) 0.1494(3) 0.0471(17) Uani 1 1 d . . .
H42 H 0.6618 0.0393 0.1450 0.057 Uiso 1 1 calc R . .
C43 C 0.5392(4) 0.05882(18) 0.1706(3) 0.0405(16) Uani 1 1 d . . .
H43 H 0.5198 0.0294 0.1795 0.049 Uiso 1 1 calc R . .
C44 C 0.4803(3) 0.09653(17) 0.1793(2) 0.0255(13) Uani 1 1 d . . .
C45 C 0.3919(3) 0.09133(15) 0.2025(2) 0.0249(12) Uani 1 1 d U . .
C46 C 0.3379(3) 0.13014(16) 0.2058(2) 0.0287(13) Uani 1 1 d . . .
C47 C 0.1308(3) 0.16562(16) 0.3390(2) 0.0249(13) Uani 1 1 d . . .
C48 C 0.0953(3) 0.11980(16) 0.3512(2) 0.0231(12) Uani 1 1 d . . .
C49 C 0.1442(3) 0.09551(17) 0.4145(2) 0.0314(14) Uani 1 1 d . . .
H49 H 0.1992 0.1085 0.4497 0.038 Uiso 1 1 calc R . .
C50 C 0.1129(3) 0.05103(16) 0.4275(2) 0.0299(14) Uani 1 1 d . . .
C51 C 0.1648(4) 0.02618(19) 0.4930(3) 0.0405(16) Uani 1 1 d . . .
H51 H 0.2178 0.0401 0.5287 0.049 Uiso 1 1 calc R . .
C52 C 0.1398(4) -0.0169(2) 0.5050(3) 0.0538(19) Uani 1 1 d . . .
H52 H 0.1768 -0.0331 0.5472 0.065 Uiso 1 1 calc R . .
C53 C 0.0569(4) -0.03666(19) 0.4528(3) 0.0460(16) Uani 1 1 d U . .
H53 H 0.0378 -0.0662 0.4611 0.055 Uiso 1 1 calc R . .
C54 C 0.0036(4) -0.01340(17) 0.3902(2) 0.0366(15) Uani 1 1 d . . .
H54 H -0.0512 -0.0277 0.3568 0.044 Uiso 1 1 calc R . .
C55 C 0.0277(3) 0.03131(16) 0.3738(2) 0.0283(13) Uani 1 1 d . . .
C56 C -0.0251(3) 0.05699(16) 0.3094(2) 0.0258(13) Uani 1 1 d . . .
C57 C 0.0081(3) 0.09936(16) 0.2982(2) 0.0287(13) Uani 1 1 d . . .
C58 C -0.1197(3) 0.03858(16) 0.2546(2) 0.0297(14) Uani 1 1 d . . .
H58A H -0.1461 0.0618 0.2164 0.036 Uiso 1 1 calc R . .
H58B H -0.1684 0.0343 0.2820 0.036 Uiso 1 1 calc R . .
C59 C 0.2024(3) 0.37066(16) 0.2884(2) 0.0252(13) Uani 1 1 d . B .
C60 C 0.1529(3) 0.41312(16) 0.3069(2) 0.0236(13) Uani 1 1 d . . .
C61 C 0.0990(7) 0.4103(3) 0.3602(4) 0.0249(14) Uani 0.498(3) 1 d PU B 1
H61 H 0.0948 0.3828 0.3844 0.030 Uiso 0.498(3) 1 calc PR B 1
C61A C 0.0795(7) 0.4088(4) 0.3409(5) 0.0249(14) Uani 0.502(3) 1 d PU B 2
H61A H 0.0672 0.3799 0.3570 0.030 Uiso 0.502(3) 1 calc PR B 2
C62 C 0.0538(7) 0.4481(3) 0.3755(5) 0.0269(15) Uani 0.498(3) 1 d PU B 1
C62A C 0.0211(7) 0.4455(4) 0.3531(5) 0.0269(15) Uani 0.502(3) 1 d PU B 2
C63 C -0.0003(7) 0.4469(4) 0.4294(5) 0.0404(19) Uani 0.498(3) 1 d PU B 1
H63 H -0.0057 0.4195 0.4534 0.048 Uiso 0.498(3) 1 calc PR B 1
C63A C -0.0590(7) 0.4428(4) 0.3861(5) 0.0404(19) Uani 0.502(3) 1 d PU B 2
H63A H -0.0744 0.4145 0.4029 0.048 Uiso 0.502(3) 1 calc PR B 2
C64 C -0.0451(7) 0.4858(4) 0.4468(5) 0.045(2) Uani 0.498(3) 1 d PU B 1
H64 H -0.0754 0.4854 0.4853 0.055 Uiso 0.498(3) 1 calc PR B 1
C64A C -0.1140(7) 0.4804(4) 0.3939(5) 0.045(2) Uani 0.502(3) 1 d PU B 2
H64A H -0.1654 0.4770 0.4158 0.055 Uiso 0.502(3) 1 calc PR B 2
C65 C -0.0440(7) 0.5263(4) 0.4051(5) 0.0387(19) Uani 0.498(3) 1 d PU B 1
H65 H -0.0713 0.5528 0.4188 0.046 Uiso 0.498(3) 1 calc PR B 1
C65A C -0.0946(7) 0.5227(4) 0.3699(5) 0.0387(19) Uani 0.502(3) 1 d PU B 2
H65A H -0.1375 0.5471 0.3686 0.046 Uiso 0.502(3) 1 calc PR B 2
C66 C -0.0054(4) 0.52841(19) 0.3465(3) 0.0447(16) Uani 1 1 d U . .
H66 H -0.0140 0.5543 0.3162 0.054 Uiso 0.498(3) 1 calc PR B 1
H66A H 0.018(6) 0.562(3) 0.334(4) 0.054 Uiso 0.502(3) 1 d P B 2
C67 C 0.0488(4) 0.49014(17) 0.3322(2) 0.0317(14) Uani 1 1 d . B .
C68 C 0.1120(3) 0.49401(17) 0.2858(2) 0.0270(13) Uani 1 1 d . . .
C69 C 0.1659(3) 0.45590(17) 0.2759(2) 0.0298(14) Uani 1 1 d . B .
C70 C -0.0518(3) 0.2503(2) 0.3284(2) 0.0419(17) Uani 1 1 d . . .
H70 H -0.0591 0.2196 0.3146 0.050 Uiso 1 1 calc R . .
C71 C -0.1242(4) 0.3197(2) 0.3539(3) 0.0725(13) Uani 1 1 d U . .
H71A H -0.0916 0.3232 0.4071 0.109 Uiso 1 1 calc R . .
H71B H -0.1902 0.3324 0.3416 0.109 Uiso 1 1 calc R . .
H71C H -0.0865 0.3355 0.3258 0.109 Uiso 1 1 calc R . .
C72 C -0.2284(4) 0.2510(2) 0.3159(3) 0.070(2) Uani 1 1 d . . .
H72A H -0.2291 0.2239 0.2864 0.105 Uiso 1 1 calc R . .
H72B H -0.2775 0.2722 0.2873 0.105 Uiso 1 1 calc R . .
H72C H -0.2435 0.2430 0.3617 0.105 Uiso 1 1 calc R . .
C73 C 0.6909(4) 0.3904(3) 0.2059(3) 0.067(2) Uani 1 1 d . . .
H73 H 0.6509 0.4087 0.2262 0.080 Uiso 1 1 calc R . .
C74 C 0.8371(5) 0.3863(3) 0.1640(4) 0.099(2) Uani 1 1 d U . .
H74A H 0.8913 0.3750 0.2052 0.148 Uiso 1 1 calc R . .
H74B H 0.8629 0.4061 0.1329 0.148 Uiso 1 1 calc R . .
H74C H 0.8030 0.3610 0.1343 0.148 Uiso 1 1 calc R . .
C75 C 0.7922(5) 0.4591(3) 0.2034(4) 0.110(3) Uani 1 1 d U . .
H75A H 0.7559 0.4755 0.1587 0.166 Uiso 1 1 calc R . .
H75B H 0.8626 0.4636 0.2122 0.166 Uiso 1 1 calc R . .
H75C H 0.7733 0.4703 0.2460 0.166 Uiso 1 1 calc R . .
C76 C 0.3531(7) 0.3785(2) 0.4823(5) 0.141(3) Uani 1 1 d DU . .
H76 H 0.4014 0.3606 0.4707 0.170 Uiso 1 1 calc R . .
C77 C 0.4350(6) 0.4370(3) 0.4427(4) 0.135(4) Uani 1 1 d . . .
H77A H 0.4787 0.4114 0.4450 0.203 Uiso 1 1 calc R . .
H77B H 0.4727 0.4623 0.4696 0.203 Uiso 1 1 calc R . .
H77C H 0.4045 0.4454 0.3908 0.203 Uiso 1 1 calc R . .
C78 C 0.3040(6) 0.4613(3) 0.5002(4) 0.120(3) Uani 1 1 d U . .
H78A H 0.2617 0.4765 0.4563 0.180 Uiso 1 1 calc R . .
H78B H 0.3503 0.4830 0.5307 0.180 Uiso 1 1 calc R . .
H78C H 0.2637 0.4486 0.5292 0.180 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb2 4.3457(3) . ?
Yb1 O1 2.239(3) . ?
Yb1 O4 2.298(3) . ?
Yb1 O7 2.356(3) . ?
Yb1 O8 2.457(3) . ?
Yb1 O10 2.248(3) . ?
Yb1 O17 2.296(3) . ?
Yb1 O19 2.425(3) . ?
Yb1 O20 2.394(3) . ?
Yb1 C24 2.783(5) . ?
Yb2 O2 2.312(3) . ?
Yb2 O5 2.278(3) . ?
Yb2 O11 2.297(3) . ?
Yb2 O13 2.394(3) . ?
Yb2 O14 2.445(3) . ?
Yb2 O16 2.270(3) . ?
Yb2 O21 2.451(3) . ?
Yb2 O22 2.300(3) . ?
Yb2 C1 3.194(4) . ?
Yb2 C47 2.804(5) . ?
O1 C1 1.243(5) . ?
O2 C1 1.276(5) . ?
O3 C11 1.373(5) . ?
O4 C13 1.259(6) . ?
O5 C13 1.263(5) . ?
O6 C23 1.359(5) . ?
O7 C24 1.270(5) . ?
O8 C24 1.259(5) . ?
O9 C34 1.370(5) . ?
O10 C36 1.257(5) . ?
O11 C36 1.275(5) . ?
O12 C46 1.369(5) . ?
O13 C47 1.270(5) . ?
O14 C47 1.279(5) . ?
O15 C57 1.359(5) . ?
O16 C59 1.259(5) . ?
O17 C59 1.265(5) . ?
O18 C69 1.354(6) . ?
O22 C70 1.276(6) . ?
O23 C73 1.183(8) . ?
O24 C76 1.154(11) . ?
N1 C70 1.304(7) . ?
N1 C71 1.438(8) . ?
N1 C72 1.449(7) . ?
N2 C73 1.332(8) . ?
N2 C74 1.422(8) . ?
N2 C75 1.443(9) . ?
N3 C76 1.359(6) . ?
N3 C77 1.430(10) . ?
N3 C78 1.460(9) . ?
C1 C2 1.486(5) . ?
C2 C3 1.367(7) . ?
C2 C11 1.413(6) . ?
C3 C4 1.403(6) . ?
C4 C5 1.415(7) . ?
C4 C9 1.430(6) . ?
C5 C6 1.368(6) . ?
C6 C7 1.374(7) . ?
C7 C8 1.357(8) . ?
C8 C9 1.434(6) . ?
C9 C10 1.401(6) . ?
C10 C11 1.380(5) . ?
C10 C12 1.525(6) . ?
C12 C22 1.531(6) 4_666 ?
C13 C14 1.505(6) . ?
C14 C15 1.365(6) . ?
C14 C23 1.445(7) . ?
C15 C16 1.405(5) . ?
C16 C17 1.428(6) . ?
C16 C21 1.434(6) . ?
C17 C18 1.345(6) . ?
C18 C19 1.408(7) . ?
C19 C20 1.377(6) . ?
C20 C21 1.414(6) . ?
C21 C22 1.407(6) . ?
C22 C12 1.531(6) 4_465 ?
C22 C23 1.387(5) . ?
C24 C25 1.496(6) . ?
C25 C26 1.350(6) . ?
C25 C34 1.426(6) . ?
C26 C27 1.414(7) . ?
C27 C28 1.433(6) . ?
C27 C32 1.412(6) . ?
C28 C29 1.385(7) . ?
C29 C30 1.391(7) . ?
C30 C31 1.382(6) . ?
C31 C32 1.417(7) . ?
C32 C33 1.419(6) . ?
C33 C34 1.382(6) . ?
C33 C35 1.507(6) . ?
C35 C45 1.501(6) 2_655 ?
C36 C37 1.464(6) . ?
C37 C38 1.368(7) . ?
C37 C46 1.448(6) . ?
C38 C39 1.397(7) . ?
C39 C40 1.437(7) . ?
C39 C44 1.427(7) . ?
C40 C41 1.338(8) . ?
C41 C42 1.407(8) . ?
C42 C43 1.365(7) . ?
C43 C44 1.414(7) . ?
C44 C45 1.433(6) . ?
C45 C35 1.501(6) 2_645 ?
C45 C46 1.376(6) . ?
C47 C48 1.469(6) . ?
C48 C49 1.367(6) . ?
C48 C57 1.450(6) . ?
C49 C50 1.415(7) . ?
C50 C51 1.415(6) . ?
C50 C55 1.429(6) . ?
C51 C52 1.342(8) . ?
C52 C53 1.397(7) . ?
C53 C54 1.360(6) . ?
C54 C55 1.405(7) . ?
C55 C56 1.416(6) . ?
C56 C57 1.360(7) . ?
C56 C58 1.510(6) . ?
C58 C68 1.522(6) 2_545 ?
C59 C60 1.509(7) . ?
C60 C61 1.410(10) . ?
C60 C61A 1.360(11) . ?
C60 C69 1.409(6) . ?
C61 C62 1.344(14) . ?
C61A C62A 1.407(14) . ?
C62 C63 1.420(14) . ?
C62 C67 1.457(11) . ?
C62A C63A 1.428(14) . ?
C62A C67 1.446(11) . ?
C63 C64 1.384(15) . ?
C63A C64A 1.375(15) . ?
C64 C65 1.415(15) . ?
C64A C65A 1.368(15) . ?
C65 C66 1.348(11) . ?
C65A C66 1.447(11) . ?
C66 C67 1.420(7) . ?
C67 C68 1.408(7) . ?
C68 C58 1.522(6) 2 ?
C68 C69 1.388(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
O1 Yb1 Yb2 49.00(8) . . ?
O1 Yb1 O4 113.34(12) . . ?
O1 Yb1 O7 134.20(11) . . ?
O1 Yb1 O8 80.95(11) . . ?
O1 Yb1 O10 75.75(11) . . ?
O1 Yb1 O17 75.69(11) . . ?
O1 Yb1 O19 143.00(12) . . ?
O1 Yb1 O20 87.73(11) . . ?
O1 Yb1 C24 107.58(12) . . ?
O4 Yb1 Yb2 64.52(8) . . ?
O4 Yb1 O7 97.55(11) . . ?
O4 Yb1 O8 137.00(12) . . ?
O4 Yb1 O19 76.36(11) . . ?
O4 Yb1 O20 144.49(11) . . ?
O4 Yb1 C24 119.09(12) . . ?
O7 Yb1 Yb2 146.03(8) . . ?
O7 Yb1 O8 53.91(9) . . ?
O7 Yb1 O19 74.89(11) . . ?
O7 Yb1 O20 85.34(12) . . ?
O7 Yb1 C24 27.02(10) . . ?
O8 Yb1 Yb2 119.33(7) . . ?
O8 Yb1 C24 26.89(10) . . ?
O10 Yb1 Yb2 63.70(8) . . ?
O10 Yb1 O4 80.23(12) . . ?
O10 Yb1 O7 145.20(10) . . ?
O10 Yb1 O8 142.15(10) . . ?
O10 Yb1 O17 128.15(11) . . ?
O10 Yb1 O19 70.83(10) . . ?
O10 Yb1 O20 77.77(12) . . ?
O10 Yb1 C24 154.47(12) . . ?
O17 Yb1 Yb2 64.82(8) . . ?
O17 Yb1 O4 72.79(11) . . ?
O17 Yb1 O7 82.74(11) . . ?
O17 Yb1 O8 72.21(11) . . ?
O17 Yb1 O19 138.79(10) . . ?
O17 Yb1 O20 142.27(11) . . ?
O17 Yb1 C24 76.11(12) . . ?
O19 Yb1 Yb2 123.33(8) . . ?
O19 Yb1 O8 117.29(11) . . ?
O19 Yb1 C24 96.34(12) . . ?
O20 Yb1 Yb2 126.45(8) . . ?
O20 Yb1 O8 71.84(11) . . ?
O20 Yb1 O19 70.25(10) . . ?
O20 Yb1 C24 77.10(13) . . ?
C24 Yb1 Yb2 137.82(9) . . ?
O2 Yb2 Yb1 71.27(8) . . ?
O2 Yb2 O13 82.99(11) . . ?
O2 Yb2 O14 127.62(11) . . ?
O2 Yb2 O21 70.83(11) . . ?
O2 Yb2 C1 19.53(11) . . ?
O2 Yb2 C47 106.64(12) . . ?
O5 Yb2 Yb1 60.05(8) . . ?
O5 Yb2 O2 131.03(11) . . ?
O5 Yb2 O11 77.19(11) . . ?
O5 Yb2 O13 131.74(11) . . ?
O5 Yb2 O14 78.18(11) . . ?
O5 Yb2 O21 141.98(11) . . ?
O5 Yb2 O22 79.79(11) . . ?
O5 Yb2 C1 112.24(11) . . ?
O5 Yb2 C47 105.27(11) . . ?
O11 Yb2 Yb1 60.71(8) . . ?
O11 Yb2 O2 74.95(11) . . ?
O11 Yb2 O13 82.45(11) . . ?
O11 Yb2 O14 71.61(11) . . ?
O11 Yb2 O21 140.09(10) . . ?
O11 Yb2 O22 141.37(11) . . ?
O11 Yb2 C1 70.90(11) . . ?
O11 Yb2 C47 77.07(12) . . ?
O13 Yb2 Yb1 139.04(8) . . ?
O13 Yb2 O14 53.85(9) . . ?
O13 Yb2 O21 73.68(11) . . ?
O13 Yb2 C1 101.26(10) . . ?
O13 Yb2 C47 26.83(10) . . ?
O14 Yb2 Yb1 121.15(7) . . ?
O14 Yb2 O21 115.13(11) . . ?
O14 Yb2 C1 137.24(11) . . ?
O14 Yb2 C47 27.10(10) . . ?
O16 Yb2 Yb1 59.09(8) . . ?
O16 Yb2 O2 84.38(11) . . ?
O16 Yb2 O5 75.67(11) . . ?
O16 Yb2 O11 119.76(11) . . ?
O16 Yb2 O13 150.32(10) . . ?
O16 Yb2 O14 147.63(10) . . ?
O16 Yb2 O21 76.82(11) . . ?
O16 Yb2 O22 83.24(12) . . ?
O16 Yb2 C1 71.56(11) . . ?
O16 Yb2 C47 162.35(12) . . ?
O21 Yb2 Yb1 123.43(8) . . ?
O21 Yb2 C1 82.80(11) . . ?
O21 Yb2 C47 93.52(11) . . ?
O22 Yb2 Yb1 129.32(8) . . ?
O22 Yb2 O2 141.94(11) . . ?
O22 Yb2 O13 90.39(12) . . ?
O22 Yb2 O14 73.59(11) . . ?
O22 Yb2 O21 71.34(11) . . ?
O22 Yb2 C1 147.41(11) . . ?
O22 Yb2 C47 79.65(13) . . ?
C1 Yb2 Yb1 52.20(7) . . ?
C47 Yb2 Yb1 137.05(9) . . ?
C47 Yb2 C1 122.45(12) . . ?
C1 O1 Yb1 171.7(3) . . ?
C1 O2 Yb2 123.2(2) . . ?
C13 O4 Yb1 140.8(3) . . ?
C13 O5 Yb2 149.7(3) . . ?
C24 O7 Yb1 95.5(3) . . ?
C24 O8 Yb1 91.1(2) . . ?
C36 O10 Yb1 141.4(3) . . ?
C36 O11 Yb2 146.2(3) . . ?
C47 O13 Yb2 94.9(3) . . ?
C47 O14 Yb2 92.3(2) . . ?
C59 O16 Yb2 150.8(3) . . ?
C59 O17 Yb1 139.9(3) . . ?
C70 O22 Yb2 141.9(3) . . ?
C70 N1 C71 120.2(5) . . ?
C70 N1 C72 122.7(5) . . ?
C71 N1 C72 116.9(5) . . ?
C73 N2 C74 121.0(6) . . ?
C73 N2 C75 125.5(6) . . ?
C74 N2 C75 113.4(6) . . ?
C76 N3 C77 110.7(7) . . ?
C76 N3 C78 130.9(8) . . ?
C77 N3 C78 118.4(6) . . ?
O1 C1 Yb2 85.5(2) . . ?
O1 C1 O2 122.1(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 118.1(4) . . ?
C2 C1 Yb2 153.7(3) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C11 119.6(4) . . ?
C11 C2 C1 122.4(4) . . ?
C2 C3 C4 120.7(4) . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 C9 118.5(4) . . ?
C5 C4 C9 120.3(4) . . ?
C6 C5 C4 120.5(5) . . ?
C5 C6 C7 119.5(5) . . ?
C8 C7 C6 122.6(5) . . ?
C7 C8 C9 120.7(4) . . ?
C4 C9 C8 116.4(4) . . ?
C10 C9 C4 120.3(4) . . ?
C10 C9 C8 123.2(4) . . ?
C9 C10 C12 121.5(4) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C12 120.2(4) . . ?
O3 C11 C2 120.8(3) . . ?
O3 C11 C10 117.8(4) . . ?
C10 C11 C2 121.2(4) . . ?
C10 C12 C22 112.7(4) . 4_666 ?
O4 C13 O5 123.9(4) . . ?
O4 C13 C14 117.6(4) . . ?
O5 C13 C14 118.5(4) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 C23 117.8(4) . . ?
C23 C14 C13 120.6(4) . . ?
C14 C15 C16 122.4(4) . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 C21 119.3(4) . . ?
C17 C16 C21 120.1(4) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 120.3(5) . . ?
C20 C19 C18 120.6(4) . . ?
C19 C20 C21 121.6(5) . . ?
C20 C21 C16 116.8(4) . . ?
C22 C21 C16 119.1(4) . . ?
C22 C21 C20 124.1(4) . . ?
C21 C22 C12 119.9(4) . 4_465 ?
C23 C22 C12 120.3(4) . 4_465 ?
C23 C22 C21 119.5(4) . . ?
O6 C23 C14 119.8(4) . . ?
O6 C23 C22 118.6(4) . . ?
C22 C23 C14 121.5(4) . . ?
O7 C24 Yb1 57.4(2) . . ?
O7 C24 C25 120.1(4) . . ?
O8 C24 Yb1 62.0(2) . . ?
O8 C24 O7 119.4(4) . . ?
O8 C24 C25 120.5(4) . . ?
C25 C24 Yb1 176.5(3) . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 C34 118.9(4) . . ?
C34 C25 C24 120.1(4) . . ?
C25 C26 C27 121.3(4) . . ?
C26 C27 C28 120.3(4) . . ?
C32 C27 C26 119.3(4) . . ?
C32 C27 C28 120.4(5) . . ?
C29 C28 C27 121.0(4) . . ?
C28 C29 C30 117.7(5) . . ?
C31 C30 C29 122.6(5) . . ?
C30 C31 C32 120.9(4) . . ?
C27 C32 C31 117.0(4) . . ?
C27 C32 C33 120.2(4) . . ?
C31 C32 C33 122.8(4) . . ?
C32 C33 C35 120.7(4) . . ?
C34 C33 C32 117.7(4) . . ?
C34 C33 C35 121.6(4) . . ?
O9 C34 C25 120.3(4) . . ?
O9 C34 C33 117.2(4) . . ?
C33 C34 C25 122.5(4) . . ?
C45 C35 C33 115.1(4) 2_655 . ?
O10 C36 O11 123.4(4) . . ?
O10 C36 C37 117.9(4) . . ?
O11 C36 C37 118.7(4) . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 C46 117.8(4) . . ?
C46 C37 C36 121.7(4) . . ?
C37 C38 C39 122.1(5) . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 C44 119.4(4) . . ?
C44 C39 C40 119.4(5) . . ?
C41 C40 C39 120.6(5) . . ?
C40 C41 C42 120.4(5) . . ?
C43 C42 C41 120.8(5) . . ?
C42 C43 C44 121.4(5) . . ?
C39 C44 C45 120.3(4) . . ?
C43 C44 C39 117.4(4) . . ?
C43 C44 C45 122.4(4) . . ?
C44 C45 C35 121.2(4) . 2_645 ?
C46 C45 C35 121.3(4) . 2_645 ?
C46 C45 C44 117.5(4) . . ?
O12 C46 C37 118.8(4) . . ?
O12 C46 C45 118.2(4) . . ?
C45 C46 C37 122.9(4) . . ?
O13 C47 Yb2 58.3(2) . . ?
O13 C47 O14 118.6(4) . . ?
O13 C47 C48 122.3(4) . . ?
O14 C47 Yb2 60.6(2) . . ?
O14 C47 C48 119.2(4) . . ?
C48 C47 Yb2 175.6(3) . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 C57 118.3(4) . . ?
C57 C48 C47 121.9(4) . . ?
C48 C49 C50 121.4(4) . . ?
C49 C50 C55 119.3(4) . . ?
C51 C50 C49 120.7(4) . . ?
C51 C50 C55 120.0(4) . . ?
C52 C51 C50 122.0(4) . . ?
C51 C52 C53 118.6(5) . . ?
C54 C53 C52 121.0(5) . . ?
C53 C54 C55 122.9(4) . . ?
C54 C55 C50 115.4(4) . . ?
C54 C55 C56 125.1(4) . . ?
C56 C55 C50 119.4(4) . . ?
C55 C56 C58 120.8(4) . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 C58 119.6(4) . . ?
O15 C57 C48 118.9(4) . . ?
O15 C57 C56 119.1(4) . . ?
C56 C57 C48 122.0(4) . . ?
C56 C58 C68 117.3(4) . 2_545 ?
O16 C59 O17 122.7(4) . . ?
O16 C59 C60 119.4(4) . . ?
O17 C59 C60 118.0(4) . . ?
C61 C60 C59 119.1(5) . . ?
C61A C60 C59 119.3(6) . . ?
C61A C60 C69 118.4(6) . . ?
C69 C60 C59 121.0(4) . . ?
C69 C60 C61 119.7(6) . . ?
C62 C61 C60 118.8(8) . . ?
C60 C61A C62A 124.0(9) . . ?
C61 C62 C63 120.7(9) . . ?
C61 C62 C67 121.8(8) . . ?
C63 C62 C67 117.2(8) . . ?
C61A C62A C63A 126.4(10) . . ?
C61A C62A C67 115.5(8) . . ?
C63A C62A C67 118.0(9) . . ?
C64 C63 C62 121.1(10) . . ?
C64A C63A C62A 122.4(10) . . ?
C63 C64 C65 118.9(10) . . ?
C65A C64A C63A 121.2(10) . . ?
C66 C65 C64 123.2(10) . . ?
C64A C65A C66 118.2(9) . . ?
C65 C66 C67 118.6(6) . . ?
C67 C66 C65A 121.4(6) . . ?
C66 C67 C62 120.3(6) . . ?
C66 C67 C62A 117.5(6) . . ?
C68 C67 C62 117.7(6) . . ?
C68 C67 C62A 120.1(6) . . ?
C68 C67 C66 121.2(5) . . ?
C67 C68 C58 121.1(4) . 2 ?
C69 C68 C58 120.1(4) . 2 ?
C69 C68 C67 118.7(4) . . ?
O18 C69 C60 120.7(4) . . ?
O18 C69 C68 118.0(4) . . ?
C68 C69 C60 121.2(4) . . ?
O22 C70 N1 124.6(5) . . ?
O23 C73 N2 128.4(6) . . ?
O24 C76 N3 123.2(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.82 1.91 2.621(4) 143.8 .
O6 H6 O5 0.82 1.83 2.539(4) 144.1 .
O6 H6 O22 0.82 2.58 3.209(4) 134.4 .
O9 H9 O8 0.82 1.83 2.563(4) 148.6 .
O12 H12 O11 0.82 1.91 2.628(5) 146.4 .
O12 H12 O14 0.82 2.60 3.262(5) 138.8 .
O15 H15 O14 0.82 1.81 2.555(4) 149.4 .
O18 H18 O17 0.82 1.83 2.544(5) 144.4 .
O19 H19A O21 0.85 2.23 2.977(4) 146.1 4_565
O19 H19B O13 0.85 2.24 2.813(4) 124.2 4_565
O21 H21A O24 0.87 1.92 2.745(8) 156.3 .
O21 H21B O25 0.88 2.01 2.726(13) 138.8 .
C70 H70 O14 0.93 2.55 3.046(6) 113.9 .
C73 H73 O9 0.93 2.53 3.456(7) 177.2 .





####################################################################### 
# 
# 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_Ho-pna21
_database_code_depnum_ccdc_archive 'CCDC 1024575'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-12
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C75 H54 Ho2 N2 O22, 3(C3 H7 N O), O'
_chemical_formula_sum            'C84 H83 Ho2 N5 O26'
_chemical_formula_weight         1908.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O6N2Ho2
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   19.0994(2)
_cell_length_b                   14.41797(17)
_cell_length_c                   30.5930(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8424.51(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10690
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1462
_cell_measurement_theta_min      3.0089
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.82900
_exptl_absorpt_correction_T_min  0.69352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22596
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.12
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   41.00   0.5000   12.1600
omega____ theta____ kappa____ phi______ frames
    -      -17.1323   57.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   86.00   0.5000   12.1600
omega____ theta____ kappa____ phi______ frames
    -       19.7885   37.0000   90.0000 130

#__ type_ start__ end____ width___ exp.time_
  3 omega   58.00   96.00   0.5000   12.1600
omega____ theta____ kappa____ phi______ frames
    -       19.7885  178.0000    0.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0300853000
_diffrn_orient_matrix_UB_12      -0.0287420000
_diffrn_orient_matrix_UB_13      0.0011007000
_diffrn_orient_matrix_UB_21      -0.0080292000
_diffrn_orient_matrix_UB_22      -0.0183639000
_diffrn_orient_matrix_UB_23      -0.0209240000
_diffrn_orient_matrix_UB_31      0.0202192000
_diffrn_orient_matrix_UB_32      0.0354552000
_diffrn_orient_matrix_UB_33      -0.0099386000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11114
_reflns_number_total             12351
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+9.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Ho1 Ho 0.311453(9) 1.027254(12) 0.370799(6) 0.02840(4) Uani 1 1 d . . .
Ho2 Ho 0.357506(9) 0.964803(12) 0.246812(6) 0.02704(4) Uani 1 1 d . . .
O1 O 0.37794(15) 0.84146(19) 0.29536(10) 0.0330(7) Uani 1 1 d . . .
O2 O 0.33428(16) 0.8709(2) 0.36247(9) 0.0377(8) Uani 1 1 d . . .
O3 O 0.40855(17) 0.6714(2) 0.27474(10) 0.0422(9) Uani 1 1 d . . .
H3 H 0.4028 0.7272 0.2707 0.063 Uiso 1 1 calc R . .
O4 O 0.69554(16) 0.5184(2) 0.35140(11) 0.0423(9) Uani 1 1 d . . .
O5 O 0.76124(14) 0.52758(19) 0.29330(11) 0.0331(8) Uani 1 1 d . . .
O6 O 0.56104(16) 0.5058(3) 0.34517(11) 0.0473(10) Uani 1 1 d . . .
H6 H 0.5996 0.5049 0.3569 0.071 Uiso 1 1 calc R . .
O7 O 0.3905(3) 1.0746(3) 0.48081(14) 0.0799(14) Uani 1 1 d U . .
O8 O 0.3394(2) 0.9705(2) 0.43828(11) 0.0511(10) Uani 1 1 d . . .
O9 O 0.2933(2) 0.8184(2) 0.47004(11) 0.0520(10) Uani 1 1 d . . .
H9 H 0.2989 0.8596 0.4519 0.078 Uiso 1 1 calc R . .
O10 O 0.41622(16) 1.0553(2) 0.19032(11) 0.0426(9) Uani 1 1 d . . .
O11 O 0.30847(16) 1.0118(2) 0.17735(12) 0.0415(9) Uani 1 1 d . . .
O12 O 0.24481(18) 1.0660(3) 0.10856(12) 0.0563(10) Uani 1 1 d . . .
H12 H 0.2544 1.0318 0.1291 0.084 Uiso 1 1 calc R . .
O13 O 0.33027(18) 1.1206(2) 0.25981(11) 0.0442(9) Uani 1 1 d . . .
O14 O 0.29021(17) 1.1533(2) 0.32651(10) 0.0384(8) Uani 1 1 d . . .
O15 O 0.25892(18) 1.3254(2) 0.34478(11) 0.0446(9) Uani 1 1 d . . .
H15 H 0.2398 1.2751 0.3483 0.067 Uiso 1 1 calc R . .
O16 O 0.41057(16) 1.0230(2) 0.33083(12) 0.0394(9) Uani 1 1 d . . .
O17 O 0.47297(15) 0.9995(3) 0.27189(11) 0.0408(8) Uani 1 1 d . . .
O18 O 0.60775(16) 1.0058(3) 0.27579(12) 0.0457(9) Uani 1 1 d . . .
H18 H 0.5689 1.0017 0.2646 0.068 Uiso 1 1 calc R . .
O19 O 0.3764(2) 1.1479(2) 0.40358(12) 0.0545(10) Uani 1 1 d . . .
H19A H 0.4056 1.1722 0.3848 0.082 Uiso 1 1 d R . .
H19B H 0.3481 1.1910 0.4125 0.082 Uiso 1 1 d R . .
O20 O 0.28247(18) 0.8422(2) 0.22358(11) 0.0474(9) Uani 1 1 d . . .
H20A H 0.2616 0.8177 0.2459 0.071 Uiso 1 1 d R . .
H20B H 0.2508 0.8636 0.2058 0.071 Uiso 1 1 d R . .
O21 O 0.2316(2) 1.1017(3) 0.41602(15) 0.0766(13) Uani 1 1 d U . .
O22 O 0.42874(18) 0.8592(3) 0.20814(12) 0.0514(10) Uani 1 1 d U . .
O23 O 0.4858(3) 0.2369(3) 0.3641(2) 0.1105(19) Uani 1 1 d U . .
O24 O 0.6984(3) 0.7492(4) 0.28431(19) 0.1031(17) Uiso 1 1 d . . .
O25 O 0.2369(5) 0.2879(6) 0.6382(3) 0.173(3) Uiso 1 1 d . . .
O26 O 0.4821(17) 0.232(2) 0.5419(12) 0.367(13) Uiso 0.519(13) 1 d P A 1
N1 N 0.1461(3) 1.1831(4) 0.4453(3) 0.1156(17) Uani 1 1 d DU . .
N2 N 0.5300(2) 0.7970(3) 0.1822(2) 0.116(2) Uani 1 1 d DU . .
N3 N 0.5277(2) 0.2486(4) 0.29693(16) 0.0759(15) Uani 1 1 d DU . .
N4 N 0.6331(2) 0.7507(4) 0.34278(15) 0.0698(14) Uiso 1 1 d D . .
N5 N 0.2808(5) 0.2809(5) 0.5692(3) 0.177(4) Uiso 1 1 d D . .
C1 C 0.3636(2) 0.8184(3) 0.33488(15) 0.0303(10) Uani 1 1 d . . .
C2 C 0.3823(2) 0.7226(3) 0.34869(14) 0.0289(10) Uani 1 1 d . . .
C3 C 0.3793(2) 0.7003(3) 0.39183(15) 0.0335(11) Uani 1 1 d . . .
H3A H 0.3666 0.7460 0.4117 0.040 Uiso 1 1 calc R . .
C4 C 0.3946(2) 0.6113(3) 0.40763(14) 0.0318(11) Uani 1 1 d . . .
C5 C 0.3910(3) 0.5896(4) 0.45284(16) 0.0454(13) Uani 1 1 d . . .
H5 H 0.3819 0.6368 0.4728 0.054 Uiso 1 1 calc R . .
C6 C 0.4003(3) 0.5025(4) 0.4676(2) 0.0589(16) Uani 1 1 d . . .
H6A H 0.3971 0.4894 0.4973 0.071 Uiso 1 1 calc R . .
C7 C 0.4152(3) 0.4313(4) 0.4372(2) 0.0623(17) Uani 1 1 d . . .
H7 H 0.4203 0.3709 0.4473 0.075 Uiso 1 1 calc R . .
C8 C 0.4220(3) 0.4478(3) 0.3942(2) 0.0483(14) Uani 1 1 d . . .
H8 H 0.4329 0.3992 0.3754 0.058 Uiso 1 1 calc R . .
C9 C 0.41276(19) 0.5404(3) 0.37682(17) 0.0343(11) Uani 1 1 d . . .
C10 C 0.41898(19) 0.5639(3) 0.33204(14) 0.0275(10) Uani 1 1 d . . .
C11 C 0.40324(19) 0.6525(3) 0.31831(13) 0.0271(10) Uani 1 1 d . . .
C12 C 0.4385(2) 0.4904(3) 0.29748(17) 0.0355(12) Uani 1 1 d . . .
H12A H 0.4368 0.4298 0.3112 0.043 Uiso 1 1 calc R . .
H12B H 0.4030 0.4913 0.2748 0.043 Uiso 1 1 calc R . .
C13 C 0.5096(2) 0.5018(3) 0.27602(17) 0.0322(11) Uani 1 1 d . . .
C14 C 0.5167(3) 0.4963(4) 0.22922(17) 0.0418(13) Uani 1 1 d . . .
C15 C 0.4607(3) 0.4856(5) 0.20067(19) 0.0581(17) Uani 1 1 d . . .
H15A H 0.4152 0.4845 0.2116 0.070 Uiso 1 1 calc R . .
C16 C 0.4719(3) 0.4765(6) 0.1563(2) 0.078(2) Uani 1 1 d . . .
H16 H 0.4336 0.4679 0.1380 0.093 Uiso 1 1 calc R . .
C17 C 0.5391(3) 0.4800(5) 0.1379(2) 0.074(2) Uani 1 1 d . . .
H17 H 0.5455 0.4736 0.1080 0.089 Uiso 1 1 calc R . .
C18 C 0.5938(3) 0.4925(5) 0.16436(19) 0.0611(17) Uani 1 1 d . . .
H18A H 0.6383 0.4964 0.1522 0.073 Uiso 1 1 calc R . .
C19 C 0.5864(3) 0.5003(4) 0.21097(17) 0.0438(13) Uani 1 1 d . . .
C20 C 0.6443(2) 0.5104(3) 0.23788(17) 0.0395(13) Uani 1 1 d . . .
H20 H 0.6887 0.5137 0.2255 0.047 Uiso 1 1 calc R . .
C21 C 0.6374(2) 0.5157(3) 0.28273(16) 0.0316(11) Uani 1 1 d . . .
C22 C 0.5691(2) 0.5083(3) 0.30148(16) 0.0317(11) Uani 1 1 d . . .
C23 C 0.7011(2) 0.5228(3) 0.31024(16) 0.0324(11) Uani 1 1 d . . .
C24 C 0.4692(2) 1.0110(3) 0.31272(16) 0.0324(11) Uani 1 1 d . . .
C25 C 0.5342(2) 1.0098(3) 0.33950(16) 0.0312(11) Uani 1 1 d . . .
C26 C 0.5292(2) 1.0055(4) 0.38457(16) 0.0415(13) Uani 1 1 d . . .
H26 H 0.4851 1.0062 0.3975 0.050 Uiso 1 1 calc R . .
C27 C 0.5882(3) 1.0001(4) 0.41110(18) 0.0467(14) Uani 1 1 d . . .
C28 C 0.5830(4) 0.9885(5) 0.4565(2) 0.072(2) Uani 1 1 d . . .
H28 H 0.5388 0.9859 0.4692 0.086 Uiso 1 1 calc R . .
C29 C 0.6402(4) 0.9810(5) 0.4825(2) 0.080(2) Uani 1 1 d . . .
H29 H 0.6354 0.9728 0.5125 0.095 Uiso 1 1 calc R . .
C30 C 0.7067(3) 0.9858(5) 0.4632(2) 0.076(2) Uani 1 1 d . . .
H30 H 0.7462 0.9809 0.4808 0.092 Uiso 1 1 calc R . .
C31 C 0.7147(3) 0.9972(5) 0.4199(2) 0.0628(18) Uani 1 1 d . . .
H31 H 0.7598 1.0019 0.4086 0.075 Uiso 1 1 calc R . .
C32 C 0.6561(2) 1.0025(4) 0.39040(18) 0.0432(14) Uani 1 1 d . . .
C33 C 0.6628(2) 1.0052(3) 0.34423(17) 0.0330(12) Uani 1 1 d . . .
C34 C 0.6012(2) 1.0063(3) 0.31968(16) 0.0317(11) Uani 1 1 d . . .
C35 C 0.7325(2) 0.9970(3) 0.32113(18) 0.0390(13) Uani 1 1 d . . .
H35A H 0.7341 0.9366 0.3072 0.047 Uiso 1 1 calc R . .
H35B H 0.7689 0.9978 0.3433 0.047 Uiso 1 1 calc R . .
C36 C 0.2512(2) 1.4313(3) 0.28706(16) 0.0338(11) Uani 1 1 d . . .
C37 C 0.2607(2) 1.4525(3) 0.24187(18) 0.0361(11) Uani 1 1 d . . .
C38 C 0.2516(3) 1.5430(3) 0.2238(2) 0.0518(16) Uani 1 1 d . . .
H38 H 0.2378 1.5915 0.2419 0.062 Uiso 1 1 calc R . .
C39 C 0.2628(3) 1.5596(4) 0.1807(2) 0.0659(18) Uani 1 1 d . . .
H39 H 0.2586 1.6200 0.1703 0.079 Uiso 1 1 calc R . .
C40 C 0.2801(3) 1.4895(5) 0.1519(2) 0.0597(17) Uani 1 1 d . . .
H40 H 0.2850 1.5020 0.1222 0.072 Uiso 1 1 calc R . .
C41 C 0.2901(2) 1.4013(4) 0.16753(17) 0.0475(14) Uani 1 1 d . . .
H41 H 0.3030 1.3540 0.1485 0.057 Uiso 1 1 calc R . .
C42 C 0.2809(2) 1.3823(3) 0.21223(16) 0.0382(12) Uani 1 1 d . . .
C43 C 0.2940(2) 1.2917(3) 0.22826(16) 0.0389(12) Uani 1 1 d . . .
H43 H 0.3082 1.2452 0.2091 0.047 Uiso 1 1 calc R . .
C44 C 0.2860(2) 1.2724(3) 0.27157(16) 0.0323(11) Uani 1 1 d . . .
C45 C 0.2655(2) 1.3425(3) 0.30157(16) 0.0331(11) Uani 1 1 d . . .
C46 C 0.3036(2) 1.1744(3) 0.28667(16) 0.0329(11) Uani 1 1 d . . .
C47 C 0.3629(2) 1.0595(3) 0.16735(16) 0.0357(11) Uani 1 1 d . . .
C48 C 0.3598(2) 1.1203(3) 0.12822(16) 0.0390(12) Uani 1 1 d . . .
C49 C 0.4161(2) 1.1746(4) 0.11829(16) 0.0447(13) Uani 1 1 d . . .
H49 H 0.4556 1.1713 0.1360 0.054 Uiso 1 1 calc R . .
C50 C 0.4171(2) 1.2352(3) 0.08250(17) 0.0449(13) Uani 1 1 d . . .
C51 C 0.4760(3) 1.2868(5) 0.0713(2) 0.0702(19) Uani 1 1 d . . .
H51 H 0.5160 1.2823 0.0885 0.084 Uiso 1 1 calc R . .
C52 C 0.4765(4) 1.3434(5) 0.0362(2) 0.079(2) Uani 1 1 d . . .
H52 H 0.5159 1.3789 0.0301 0.095 Uiso 1 1 calc R . .
C53 C 0.4189(4) 1.3485(5) 0.0095(2) 0.081(2) Uani 1 1 d . . .
H53 H 0.4208 1.3854 -0.0154 0.097 Uiso 1 1 calc R . .
C54 C 0.3575(3) 1.2998(4) 0.01888(19) 0.0632(17) Uani 1 1 d . . .
H54 H 0.3188 1.3049 0.0006 0.076 Uiso 1 1 calc R . .
C55 C 0.3546(2) 1.2428(3) 0.05638(16) 0.0415(12) Uani 1 1 d . . .
C56 C 0.2943(3) 1.1876(4) 0.06657(16) 0.0427(13) Uani 1 1 d . . .
C57 C 0.2998(2) 1.1237(4) 0.10054(16) 0.0395(12) Uani 1 1 d . . .
C58 C 0.2262(3) 1.1976(4) 0.04035(17) 0.0512(14) Uani 1 1 d . . .
H58A H 0.2370 1.1895 0.0096 0.061 Uiso 1 1 calc R . .
H58B H 0.1949 1.1478 0.0488 0.061 Uiso 1 1 calc R . .
C59 C 0.3120(2) 0.7879(3) 0.54566(15) 0.0394(12) Uani 1 1 d . . .
C60 C 0.3417(2) 0.8155(4) 0.58638(15) 0.0449(13) Uani 1 1 d . . .
C61 C 0.3408(3) 0.7570(5) 0.62366(17) 0.0561(15) Uani 1 1 d . . .
H61 H 0.3205 0.6985 0.6219 0.067 Uiso 1 1 calc R . .
C62 C 0.3694(3) 0.7862(5) 0.66185(18) 0.071(2) Uani 1 1 d . . .
H62 H 0.3683 0.7470 0.6860 0.085 Uiso 1 1 calc R . .
C63 C 0.4005(3) 0.8731(5) 0.66596(19) 0.074(2) Uani 1 1 d . . .
H63 H 0.4181 0.8920 0.6929 0.089 Uiso 1 1 calc R . .
C64 C 0.4053(3) 0.9304(5) 0.6309(2) 0.0694(19) Uani 1 1 d . . .
H64 H 0.4278 0.9873 0.6335 0.083 Uiso 1 1 calc R . .
C65 C 0.3759(3) 0.9030(4) 0.59004(16) 0.0520(15) Uani 1 1 d . . .
C66 C 0.3799(3) 0.9604(4) 0.55303(18) 0.0520(15) Uani 1 1 d . . .
H66 H 0.4010 1.0183 0.5557 0.062 Uiso 1 1 calc R . .
C67 C 0.3539(3) 0.9342(4) 0.51337(16) 0.0429(13) Uani 1 1 d . . .
C68 C 0.3199(3) 0.8469(4) 0.50965(15) 0.0432(13) Uani 1 1 d . . .
C69 C 0.3632(3) 1.0002(4) 0.47579(18) 0.0530(15) Uani 1 1 d . . .
C70 C 0.2025(4) 1.1687(6) 0.4266(2) 0.089(2) Uani 1 1 d U . .
H70 H 0.2265 1.2228 0.4195 0.106 Uiso 1 1 calc R . .
C71 C 0.1045(5) 1.1021(6) 0.4573(4) 0.143(2) Uani 1 1 d DU . .
H71A H 0.0624 1.1010 0.4402 0.214 Uiso 1 1 calc R . .
H71B H 0.0927 1.1051 0.4877 0.214 Uiso 1 1 calc R . .
H71C H 0.1310 1.0468 0.4517 0.214 Uiso 1 1 calc R . .
C72 C 0.1109(5) 1.2725(5) 0.4508(4) 0.143(2) Uani 1 1 d DU . .
H72A H 0.1428 1.3217 0.4438 0.214 Uiso 1 1 calc R . .
H72B H 0.0955 1.2789 0.4805 0.214 Uiso 1 1 calc R . .
H72C H 0.0711 1.2754 0.4316 0.214 Uiso 1 1 calc R . .
C73 C 0.4885(3) 0.8619(5) 0.1992(2) 0.080(2) Uani 1 1 d DU B .
H73 H 0.5103 0.9183 0.2050 0.096 Uiso 1 1 calc R . .
C74 C 0.4881(4) 0.7167(7) 0.1687(7) 0.157(4) Uani 0.549(11) 1 d PDU B 1
C74A C 0.5260(7) 0.7052(6) 0.2017(6) 0.157(4) Uani 0.451(11) 1 d PDU B 2
C75 C 0.6058(3) 0.7881(10) 0.1792(6) 0.127(3) Uani 0.549(11) 1 d PDU B 1
C75A C 0.6004(4) 0.8332(9) 0.1732(7) 0.127(3) Uani 0.451(11) 1 d PD B 2
C76 C 0.4734(4) 0.2396(6) 0.3264(3) 0.108(2) Uani 1 1 d DU . .
H76 H 0.4274 0.2356 0.3166 0.129 Uiso 1 1 calc R . .
C77 C 0.6006(3) 0.2567(6) 0.2887(4) 0.122(3) Uani 1 1 d DU . .
H77A H 0.6168 0.2023 0.2737 0.183 Uiso 1 1 calc R . .
H77B H 0.6252 0.2628 0.3160 0.183 Uiso 1 1 calc R . .
H77C H 0.6092 0.3105 0.2710 0.183 Uiso 1 1 calc R . .
C78 C 0.4952(4) 0.2505(6) 0.2528(2) 0.115(3) Uani 1 1 d DU . .
H78A H 0.5172 0.2976 0.2354 0.173 Uiso 1 1 calc R . .
H78B H 0.4461 0.2639 0.2555 0.173 Uiso 1 1 calc R . .
H78C H 0.5011 0.1912 0.2390 0.173 Uiso 1 1 calc R . .
C79 C 0.6901(5) 0.7477(6) 0.3222(3) 0.099(3) Uiso 1 1 d . . .
H79 H 0.7304 0.7438 0.3391 0.119 Uiso 1 1 calc R . .
C80 C 0.5675(4) 0.7524(9) 0.3202(4) 0.157(5) Uiso 1 1 d D . .
H80A H 0.5756 0.7627 0.2896 0.235 Uiso 1 1 calc R . .
H80B H 0.5390 0.8015 0.3317 0.235 Uiso 1 1 calc R . .
H80C H 0.5440 0.6942 0.3242 0.235 Uiso 1 1 calc R . .
C81 C 0.6329(8) 0.7464(11) 0.3901(2) 0.218(7) Uiso 1 1 d D . .
H81A H 0.6744 0.7154 0.4000 0.327 Uiso 1 1 calc R . .
H81B H 0.5924 0.7127 0.3998 0.327 Uiso 1 1 calc R . .
H81C H 0.6316 0.8081 0.4018 0.327 Uiso 1 1 calc R . .
C82 C 0.2637(8) 0.3201(12) 0.6096(5) 0.202(6) Uiso 1 1 d . . .
H82 H 0.2764 0.3819 0.6132 0.242 Uiso 1 1 calc R . .
C83 C 0.2662(10) 0.1827(7) 0.5596(6) 0.283(10) Uiso 1 1 d D . .
H83A H 0.2924 0.1441 0.5792 0.425 Uiso 1 1 calc R . .
H83B H 0.2795 0.1691 0.5300 0.425 Uiso 1 1 calc R . .
H83C H 0.2170 0.1708 0.5633 0.425 Uiso 1 1 calc R . .
C84 C 0.3101(10) 0.3196(14) 0.5292(4) 0.358(14) Uiso 1 1 d D . .
H84A H 0.3185 0.3847 0.5331 0.537 Uiso 1 1 calc R . .
H84B H 0.2777 0.3107 0.5055 0.537 Uiso 1 1 calc R . .
H84C H 0.3534 0.2889 0.5225 0.537 Uiso 1 1 calc R . .
O26A O 0.558(2) 0.229(3) 0.5932(14) 0.367(13) Uiso 0.481(13) 1 d P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.310(3) . ?
Ho1 O4 2.385(3) 4_465 ?
Ho1 O5 2.677(3) 4_465 ?
Ho1 O8 2.284(4) . ?
Ho1 O14 2.303(3) . ?
Ho1 O16 2.254(3) . ?
Ho1 O19 2.360(4) . ?
Ho1 O21 2.322(4) . ?
Ho1 C23 2.898(5) 4_465 ?
Ho2 O1 2.350(3) . ?
Ho2 O5 2.327(3) 4_465 ?
Ho2 O10 2.439(3) . ?
Ho2 O11 2.419(3) . ?
Ho2 O13 2.340(3) . ?
Ho2 O16 2.887(4) . ?
Ho2 O17 2.388(3) . ?
Ho2 O20 2.384(3) . ?
Ho2 O22 2.360(3) . ?
Ho2 C47 2.790(5) . ?
O1 C1 1.284(5) . ?
O2 C1 1.264(5) . ?
O3 H3 0.8200 . ?
O3 C11 1.364(5) . ?
O4 Ho1 2.385(3) 4_565 ?
O4 C23 1.265(6) . ?
O5 Ho1 2.677(3) 4_565 ?
O5 Ho2 2.327(3) 4_565 ?
O5 C23 1.262(5) . ?
O6 H6 0.8200 . ?
O6 C22 1.346(6) . ?
O7 C69 1.202(7) . ?
O8 C69 1.306(7) . ?
O9 H9 0.8200 . ?
O9 C68 1.377(6) . ?
O10 C47 1.239(5) . ?
O11 C47 1.283(6) . ?
O12 H12 0.8200 . ?
O12 C57 1.362(6) . ?
O13 C46 1.239(5) . ?
O14 C46 1.282(6) . ?
O15 H15 0.8200 . ?
O15 C45 1.350(6) . ?
O16 C24 1.262(5) . ?
O17 C24 1.262(6) . ?
O18 H18 0.8200 . ?
O18 C34 1.349(6) . ?
O19 H19A 0.8731 . ?
O19 H19B 0.8695 . ?
O20 H20A 0.8663 . ?
O20 H20B 0.8689 . ?
O21 C70 1.161(8) . ?
O22 C73 1.173(7) . ?
O23 C76 1.177(10) . ?
O24 C79 1.170(10) . ?
O25 C82 1.112(17) . ?
N1 C70 1.237(9) . ?
N1 C71 1.460(8) . ?
N1 C72 1.463(7) . ?
N2 C73 1.333(6) . ?
N2 C74 1.466(8) . ?
N2 C74A 1.453(8) . ?
N2 C75 1.458(7) . ?
N2 C75A 1.470(7) . ?
N3 C76 1.381(7) . ?
N3 C77 1.420(6) . ?
N3 C78 1.487(7) . ?
N4 C79 1.258(10) . ?
N4 C80 1.431(7) . ?
N4 C81 1.448(7) . ?
N5 C82 1.399(16) . ?
N5 C83 1.473(9) . ?
N5 C84 1.458(9) . ?
C1 C2 1.488(6) . ?
C2 C3 1.360(6) . ?
C2 C11 1.430(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.402(6) . ?
C4 C5 1.420(6) . ?
C4 C9 1.432(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(8) . ?
C6 H6A 0.9300 . ?
C6 C7 1.414(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.343(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.449(6) . ?
C9 C10 1.416(7) . ?
C10 C11 1.378(6) . ?
C10 C12 1.542(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.518(6) . ?
C13 C14 1.440(7) . ?
C13 C22 1.381(6) . ?
C14 C15 1.390(7) . ?
C14 C19 1.445(7) . ?
C15 H15A 0.9300 . ?
C15 C16 1.380(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.332(8) . ?
C18 H18A 0.9300 . ?
C18 C19 1.437(8) . ?
C19 C20 1.385(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(7) . ?
C21 C22 1.429(6) . ?
C21 C23 1.482(6) . ?
C23 Ho1 2.898(5) 4_565 ?
C24 C25 1.487(6) . ?
C25 C26 1.384(7) . ?
C25 C34 1.418(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(7) . ?
C27 C28 1.403(8) . ?
C27 C32 1.443(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.344(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.440(8) . ?
C32 C33 1.419(7) . ?
C33 C34 1.396(6) . ?
C33 C35 1.511(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.511(7) 4_575 ?
C36 C35 1.511(7) 4_475 ?
C36 C37 1.428(7) . ?
C36 C45 1.381(6) . ?
C37 C38 1.427(7) . ?
C37 C42 1.413(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.355(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.406(7) . ?
C42 C43 1.418(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(7) . ?
C44 C45 1.420(6) . ?
C44 C46 1.525(6) . ?
C47 C48 1.485(7) . ?
C48 C49 1.365(6) . ?
C48 C57 1.426(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.401(7) . ?
C50 C51 1.392(7) . ?
C50 C55 1.440(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.349(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.371(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.398(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.413(7) . ?
C55 C56 1.435(7) . ?
C56 C57 1.393(7) . ?
C56 C58 1.534(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.501(7) 3_554 ?
C59 C58 1.501(7) 3_545 ?
C59 C60 1.425(7) . ?
C59 C68 1.400(7) . ?
C60 C61 1.418(7) . ?
C60 C65 1.425(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.357(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.357(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.426(8) . ?
C65 C66 1.405(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.364(7) . ?
C67 C68 1.421(7) . ?
C67 C69 1.503(8) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O4 83.01(12) . 4_465 ?
O2 Ho1 O5 71.44(9) . 4_465 ?
O2 Ho1 O19 131.81(12) . . ?
O2 Ho1 O21 129.84(14) . . ?
O2 Ho1 C23 79.86(11) . 4_465 ?
O4 Ho1 O5 50.61(10) 4_465 4_465 ?
O4 Ho1 C23 25.41(12) 4_465 4_465 ?
O5 Ho1 C23 25.79(11) 4_465 4_465 ?
O8 Ho1 O2 72.91(11) . . ?
O8 Ho1 O4 110.08(13) . 4_465 ?
O8 Ho1 O5 141.13(10) . 4_465 ?
O8 Ho1 O14 148.83(12) . . ?
O8 Ho1 O19 75.92(13) . . ?
O8 Ho1 O21 77.33(15) . . ?
O8 Ho1 C23 131.22(13) . 4_465 ?
O14 Ho1 O2 137.60(11) . . ?
O14 Ho1 O4 84.72(12) . 4_465 ?
O14 Ho1 O5 69.44(10) . 4_465 ?
O14 Ho1 O19 76.18(12) . . ?
O14 Ho1 O21 82.54(14) . . ?
O14 Ho1 C23 72.07(12) . 4_465 ?
O16 Ho1 O2 75.81(11) . . ?
O16 Ho1 O4 129.57(12) . 4_465 ?
O16 Ho1 O5 79.19(11) . 4_465 ?
O16 Ho1 O8 106.49(14) . . ?
O16 Ho1 O14 81.40(11) . . ?
O16 Ho1 O19 79.00(13) . . ?
O16 Ho1 O21 152.54(14) . . ?
O16 Ho1 C23 104.91(13) . 4_465 ?
O19 Ho1 O4 142.87(13) . 4_465 ?
O19 Ho1 O5 141.48(11) . 4_465 ?
O19 Ho1 C23 146.89(12) . 4_465 ?
O21 Ho1 O4 70.49(14) . 4_465 ?
O21 Ho1 O5 115.39(12) . 4_465 ?
O21 Ho1 O19 75.61(15) . . ?
O21 Ho1 C23 91.04(14) . 4_465 ?
O1 Ho2 O10 140.94(10) . . ?
O1 Ho2 O11 146.27(11) . . ?
O1 Ho2 O16 66.35(9) . . ?
O1 Ho2 O17 78.59(11) . . ?
O1 Ho2 O20 74.17(11) . . ?
O1 Ho2 O22 74.51(11) . . ?
O1 Ho2 C47 156.20(12) . . ?
O5 Ho2 O1 77.33(10) 4_465 . ?
O5 Ho2 O10 140.47(10) 4_465 . ?
O5 Ho2 O11 102.57(11) 4_465 . ?
O5 Ho2 O13 71.05(10) 4_465 . ?
O5 Ho2 O16 73.71(10) 4_465 . ?
O5 Ho2 O17 121.57(11) 4_465 . ?
O5 Ho2 O20 75.06(11) 4_465 . ?
O5 Ho2 O22 142.41(11) 4_465 . ?
O5 Ho2 C47 122.59(12) 4_465 . ?
O10 Ho2 O16 108.31(10) . . ?
O10 Ho2 C47 26.32(12) . . ?
O11 Ho2 O10 53.53(11) . . ?
O11 Ho2 O16 146.77(10) . . ?
O11 Ho2 C47 27.36(12) . . ?
O13 Ho2 O1 131.01(11) . . ?
O13 Ho2 O10 73.09(11) . . ?
O13 Ho2 O11 78.12(12) . . ?
O13 Ho2 O16 69.38(10) . . ?
O13 Ho2 O17 87.11(12) . . ?
O13 Ho2 O20 128.97(12) . . ?
O13 Ho2 O22 146.38(12) . . ?
O13 Ho2 C47 71.73(13) . . ?
O17 Ho2 O10 72.00(11) . . ?
O17 Ho2 O11 125.52(11) . . ?
O17 Ho2 O16 47.86(10) . . ?
O17 Ho2 C47 98.23(12) . . ?
O20 Ho2 O10 117.50(11) . . ?
O20 Ho2 O11 73.33(11) . . ?
O20 Ho2 O16 133.77(10) . . ?
O20 Ho2 O17 143.74(12) . . ?
O20 Ho2 C47 97.19(13) . . ?
O22 Ho2 O10 74.02(12) . . ?
O22 Ho2 O11 87.91(12) . . ?
O22 Ho2 O16 115.56(11) . . ?
O22 Ho2 O17 76.34(12) . . ?
O22 Ho2 O20 73.67(12) . . ?
O22 Ho2 C47 81.80(13) . . ?
C47 Ho2 O16 128.36(12) . . ?
C1 O1 Ho2 139.1(3) . . ?
C1 O2 Ho1 137.9(3) . . ?
C11 O3 H3 109.5 . . ?
C23 O4 Ho1 100.6(3) . 4_565 ?
Ho2 O5 Ho1 105.79(10) 4_565 4_565 ?
C23 O5 Ho1 86.9(3) . 4_565 ?
C23 O5 Ho2 166.6(3) . 4_565 ?
C22 O6 H6 109.5 . . ?
C69 O8 Ho1 139.3(3) . . ?
C68 O9 H9 109.5 . . ?
C47 O10 Ho2 92.9(3) . . ?
C47 O11 Ho2 92.6(3) . . ?
C57 O12 H12 109.5 . . ?
C46 O13 Ho2 143.6(3) . . ?
C46 O14 Ho1 135.3(3) . . ?
C45 O15 H15 109.5 . . ?
Ho1 O16 Ho2 101.31(11) . . ?
C24 O16 Ho1 170.9(3) . . ?
C24 O16 Ho2 83.2(3) . . ?
C24 O17 Ho2 107.0(3) . . ?
C34 O18 H18 109.5 . . ?
Ho1 O19 H19A 110.6 . . ?
Ho1 O19 H19B 109.5 . . ?
H19A O19 H19B 108.4 . . ?
Ho2 O20 H20A 110.1 . . ?
Ho2 O20 H20B 109.9 . . ?
H20A O20 H20B 108.5 . . ?
C70 O21 Ho1 149.9(5) . . ?
C73 O22 Ho2 130.9(4) . . ?
C70 N1 C71 117.1(7) . . ?
C70 N1 C72 126.9(7) . . ?
C71 N1 C72 115.2(7) . . ?
C73 N2 C74 109.9(6) . . ?
C73 N2 C74A 116.6(8) . . ?
C73 N2 C75 132.6(8) . . ?
C73 N2 C75A 111.6(8) . . ?
C74 N2 C75A 136.7(10) . . ?
C74A N2 C74 50.8(10) . . ?
C74A N2 C75 89.9(9) . . ?
C74A N2 C75A 116.7(7) . . ?
C75 N2 C74 117.1(7) . . ?
C76 N3 C77 149.3(7) . . ?
C76 N3 C78 106.3(6) . . ?
C77 N3 C78 104.4(6) . . ?
C79 N4 C80 121.1(7) . . ?
C79 N4 C81 120.1(8) . . ?
C80 N4 C81 118.7(8) . . ?
C82 N5 C83 121.3(12) . . ?
C82 N5 C84 132.7(12) . . ?
C84 N5 C83 105.9(12) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 O1 124.6(4) . . ?
O2 C1 C2 118.2(4) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 C11 118.3(4) . . ?
C11 C2 C1 122.6(4) . . ?
C2 C3 H3A 118.6 . . ?
C2 C3 C4 122.9(4) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 C9 118.4(4) . . ?
C5 C4 C9 119.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6A 120.6 . . ?
C5 C6 C7 118.9(5) . . ?
C7 C6 H6A 120.5 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(5) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 116.4(5) . . ?
C10 C9 C4 119.1(4) . . ?
C10 C9 C8 124.4(4) . . ?
C9 C10 C12 121.3(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 C12 118.7(4) . . ?
O3 C11 C2 120.9(4) . . ?
O3 C11 C10 117.9(4) . . ?
C10 C11 C2 121.2(4) . . ?
C10 C12 H12A 108.3 . . ?
C10 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C10 116.0(4) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C14 C13 C12 120.5(4) . . ?
C22 C13 C12 120.0(4) . . ?
C22 C13 C14 119.1(4) . . ?
C13 C14 C19 117.9(4) . . ?
C15 C14 C13 123.9(5) . . ?
C15 C14 C19 118.1(5) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.1(6) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(6) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18A 118.8 . . ?
C17 C18 C19 122.4(5) . . ?
C19 C18 H18A 118.8 . . ?
C18 C19 C14 118.0(5) . . ?
C20 C19 C14 120.6(5) . . ?
C20 C19 C18 121.3(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 C23 119.4(4) . . ?
C22 C21 C23 121.7(4) . . ?
O6 C22 C13 117.6(4) . . ?
O6 C22 C21 120.4(4) . . ?
C13 C22 C21 122.0(4) . . ?
O4 C23 Ho1 54.0(2) . 4_565 ?
O4 C23 C21 119.5(4) . . ?
O5 C23 Ho1 67.3(2) . 4_565 ?
O5 C23 O4 119.2(4) . . ?
O5 C23 C21 121.2(4) . . ?
C21 C23 Ho1 160.5(3) . 4_565 ?
O16 C24 O17 120.2(4) . . ?
O16 C24 C25 120.0(4) . . ?
O17 C24 C25 119.8(4) . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 C34 119.1(4) . . ?
C34 C25 C24 121.2(4) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 121.8(5) . . ?
C26 C27 C32 118.1(5) . . ?
C28 C27 C32 120.1(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(6) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(6) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(6) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.3(6) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C27 115.0(5) . . ?
C33 C32 C27 121.3(4) . . ?
C33 C32 C31 123.6(5) . . ?
C32 C33 C35 122.9(4) . . ?
C34 C33 C32 117.3(4) . . ?
C34 C33 C35 119.4(4) . . ?
O18 C34 C25 120.6(4) . . ?
O18 C34 C33 117.2(4) . . ?
C33 C34 C25 122.1(4) . . ?
C33 C35 H35A 107.7 . . ?
C33 C35 H35B 107.7 . . ?
C33 C35 C36 118.6(4) . 4_575 ?
H35A C35 H35B 107.1 . . ?
C36 C35 H35A 107.7 4_575 . ?
C36 C35 H35B 107.7 4_575 . ?
C37 C36 C35 123.4(4) . 4_475 ?
C45 C36 C35 117.3(4) . 4_475 ?
C45 C36 C37 119.0(4) . . ?
C38 C37 C36 123.8(5) . . ?
C42 C37 C36 120.1(4) . . ?
C42 C37 C38 116.0(5) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(6) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C43 119.1(4) . . ?
C41 C42 C37 121.2(5) . . ?
C41 C42 C43 119.6(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 C46 117.3(4) . . ?
C45 C44 C46 121.7(4) . . ?
O15 C45 C36 117.7(4) . . ?
O15 C45 C44 121.9(4) . . ?
C36 C45 C44 120.4(4) . . ?
O13 C46 O14 124.4(4) . . ?
O13 C46 C44 118.0(4) . . ?
O14 C46 C44 117.6(4) . . ?
O10 C47 Ho2 60.8(2) . . ?
O10 C47 O11 120.3(4) . . ?
O10 C47 C48 121.3(4) . . ?
O11 C47 Ho2 60.0(2) . . ?
O11 C47 C48 118.4(4) . . ?
C48 C47 Ho2 171.8(3) . . ?
C49 C48 C47 119.1(4) . . ?
C49 C48 C57 118.8(4) . . ?
C57 C48 C47 122.1(4) . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.8(4) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C55 118.1(4) . . ?
C51 C50 C49 122.4(5) . . ?
C51 C50 C55 119.5(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.7(6) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(6) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6(6) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(5) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C50 117.6(5) . . ?
C54 C55 C56 122.0(5) . . ?
C56 C55 C50 120.2(4) . . ?
C55 C56 C58 121.0(4) . . ?
C57 C56 C55 117.9(4) . . ?
C57 C56 C58 121.1(4) . . ?
O12 C57 C48 119.5(4) . . ?
O12 C57 C56 118.7(4) . . ?
C56 C57 C48 121.8(4) . . ?
C56 C58 H58A 108.3 . . ?
C56 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C59 C58 C56 115.9(4) 3_554 . ?
C59 C58 H58A 108.3 3_554 . ?
C59 C58 H58B 108.3 3_554 . ?
C60 C59 C58 122.0(4) . 3_545 ?
C68 C59 C58 119.6(4) . 3_545 ?
C68 C59 C60 118.4(5) . . ?
C59 C60 C65 119.9(4) . . ?
C61 C60 C59 122.2(5) . . ?
C61 C60 C65 117.9(5) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(6) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 121.9(6) . . ?
C63 C62 H62 119.0 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.3(6) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.9(7) . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 119.7(5) . . ?
C66 C65 C60 118.9(5) . . ?
C66 C65 C64 121.4(6) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.3(5) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C68 118.9(5) . . ?
C66 C67 C69 117.5(5) . . ?
C68 C67 C69 123.6(5) . . ?
O9 C68 C59 118.2(5) . . ?
O9 C68 C67 120.2(4) . . ?
C59 C68 C67 121.6(5) . . ?
O7 C69 O8 123.7(5) . . ?
O7 C69 C67 121.2(5) . . ?
O8 C69 C67 115.1(5) . . ?
O21 C70 N1 133.3(8) . . ?
O21 C70 H70 113.4 . . ?
N1 C70 H70 113.4 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
N1 C72 H72C 109.4 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O22 C73 N2 130.2(6) . . ?
O22 C73 H73 114.9 . . ?
N2 C73 H73 114.9 . . ?
O23 C76 N3 119.4(8) . . ?
O23 C76 H76 120.3 . . ?
N3 C76 H76 120.3 . . ?
N3 C77 H77A 109.5 . . ?
N3 C77 H77B 109.5 . . ?
N3 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N3 C78 H78A 109.5 . . ?
N3 C78 H78B 109.5 . . ?
N3 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O24 C79 N4 127.8(9) . . ?
O24 C79 H79 116.1 . . ?
N4 C79 H79 116.1 . . ?
N4 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
N4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.4 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O25 C82 N5 129.2(16) . . ?
O25 C82 H82 115.4 . . ?
N5 C82 H82 115.3 . . ?
N5 C83 H83A 109.4 . . ?
N5 C83 H83B 109.4 . . ?
N5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N5 C84 H84A 109.5 . . ?
N5 C84 H84B 109.5 . . ?
N5 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
####################################################################### 
# 
# 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_Er-pna21
_database_code_depnum_ccdc_archive 'CCDC 1024576'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-12
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C75 H60 Er2 N2 O22, 3(C3 H7 N O), O'
_chemical_formula_sum            'C84 H83 Er2 N5 O26'
_chemical_formula_weight         1913.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40O6N4Er1
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   19.0983(3)
_cell_length_b                   14.4221(3)
_cell_length_c                   30.5560(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8416.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1242
_cell_measurement_theta_min      2.8791
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.82100
_exptl_absorpt_correction_T_min  0.68238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27069
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   61.00   1.0000  175.4600
omega____ theta____ kappa____ phi______ frames
    -       19.6323  178.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   82.00   1.0000  175.4600
omega____ theta____ kappa____ phi______ frames
    -       19.6323 -133.0000  105.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   86.00   1.0000  175.4600
omega____ theta____ kappa____ phi______ frames
    -       19.6323   19.0000 -120.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0084297000
_diffrn_orient_matrix_UB_12      0.0299312000
_diffrn_orient_matrix_UB_13      -0.0176533000
_diffrn_orient_matrix_UB_21      -0.0107085000
_diffrn_orient_matrix_UB_22      -0.0346320000
_diffrn_orient_matrix_UB_23      -0.0150518000
_diffrn_orient_matrix_UB_31      -0.0345576000
_diffrn_orient_matrix_UB_32      0.0180216000
_diffrn_orient_matrix_UB_33      0.0003661000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9403
_reflns_number_total             11460
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0509P)²+2.3737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Er1 Er 0.141263(11) 0.462202(15) 0.747513(9) 0.02415(5) Uani 1 1 d . . .
Er2 Er 0.187847(12) 0.524188(15) 0.623267(10) 0.02567(6) Uani 1 1 d . . .
O1 O 0.1111(3) 0.5707(4) 0.51329(19) 0.0797(19) Uani 1 1 d U . .
O2 O 0.1610(3) 0.4670(3) 0.55599(16) 0.0447(13) Uani 1 1 d . . .
O3 O 0.2074(2) 0.3145(3) 0.52424(15) 0.0454(13) Uani 1 1 d . . .
H3 H 0.2162 0.3602 0.5392 0.068 Uiso 1 1 calc R . .
O4 O 0.08212(19) 0.5531(3) 0.80315(15) 0.0357(12) Uani 1 1 d . . .
O5 O 0.1906(2) 0.5082(3) 0.81640(16) 0.0359(12) Uani 1 1 d . . .
O6 O 0.2522(2) 0.5615(3) 0.88661(17) 0.0498(14) Uani 1 1 d . . .
H6 H 0.2417 0.5270 0.8663 0.075 Uiso 1 1 calc R . .
O7 O 0.1659(2) 0.3689(2) 0.63210(14) 0.0330(11) Uani 1 1 d . . .
O8 O 0.12024(19) 0.3404(3) 0.69900(14) 0.0304(11) Uani 1 1 d . . .
O9 O 0.0904(2) 0.1690(3) 0.71935(14) 0.0379(12) Uani 1 1 d . . .
H9 H 0.0975 0.2244 0.7236 0.057 Uiso 1 1 calc R . .
O10 O 0.23660(18) 0.4702(3) 0.70156(15) 0.0292(11) Uani 1 1 d . . .
O11 O 0.3027(2) 0.4790(3) 0.64316(15) 0.0358(12) Uani 1 1 d . . .
O12 O 0.4361(2) 0.4931(3) 0.64921(15) 0.0429(13) Uani 1 1 d . . .
H12 H 0.3974 0.4893 0.6377 0.064 Uiso 1 1 calc R . .
O13 O 0.1678(2) 0.6167(3) 0.73385(14) 0.0356(12) Uani 1 1 d . . .
O14 O 0.2085(2) 0.6503(3) 0.66744(15) 0.0337(11) Uani 1 1 d . . .
O15 O 0.2391(2) 0.8222(3) 0.64908(15) 0.0382(12) Uani 1 1 d . . .
H15 H 0.2506 0.7681 0.6453 0.057 Uiso 1 1 calc R . .
O16 O 0.08852(19) 0.5211(3) 0.66244(17) 0.0391(13) Uani 1 1 d . . .
O17 O 0.02714(19) 0.4983(3) 0.72169(15) 0.0344(12) Uani 1 1 d . . .
O18 O -0.10849(19) 0.5059(3) 0.71860(15) 0.0371(12) Uani 1 1 d . . .
H18 H -0.0696 0.5005 0.7297 0.056 Uiso 1 1 calc R . .
O19 O 0.2166(2) 0.3410(3) 0.77101(15) 0.0375(12) Uani 1 1 d . . .
H19A H 0.2289 0.3001 0.7489 0.056 Uiso 1 1 d R . .
H19B H 0.2582 0.3629 0.7820 0.056 Uiso 1 1 d R . .
O20 O 0.1262(2) 0.6468(3) 0.59038(16) 0.0466(13) Uani 1 1 d . . .
H20A H 0.0912 0.6678 0.6074 0.070 Uiso 1 1 d R . .
H20B H 0.1067 0.6288 0.5651 0.070 Uiso 1 1 d R . .
O21 O 0.0694(2) 0.3580(3) 0.78526(16) 0.0471(14) Uani 1 1 d DU . .
O22 O 0.2683(2) 0.5941(4) 0.5781(2) 0.0684(17) Uani 1 1 d . . .
O23 O 0.5141(3) 0.7647(5) 0.6270(3) 0.111(2) Uiso 1 1 d . . .
O24 O 0.3023(3) 0.2479(5) 0.7144(3) 0.102(2) Uiso 1 1 d . . .
O25 O 0.7576(5) 0.7133(7) 0.3552(3) 0.156(4) Uiso 1 1 d . . .
N1 N 0.3534(4) 0.6788(5) 0.5482(3) 0.092(2) Uani 1 1 d U . .
N2 N -0.0368(4) 0.3058(6) 0.80493(16) 0.112(2) Uani 1 1 d DU . .
N3 N 0.4730(3) 0.7529(5) 0.69402(18) 0.076(2) Uiso 1 1 d D . .
N4 N 0.3629(3) 0.2461(5) 0.65237(19) 0.0672(19) Uiso 1 1 d D . .
N5 N 0.7158(5) 0.7222(5) 0.4274(3) 0.137(4) Uiso 1 1 d D . .
C1 C 0.1377(4) 0.4952(5) 0.5191(3) 0.048(2) Uani 1 1 d . . .
C2 C 0.1476(3) 0.4294(5) 0.4810(2) 0.0414(18) Uani 1 1 d . . .
C3 C 0.1209(4) 0.4555(5) 0.4413(2) 0.0429(19) Uani 1 1 d . . .
H3A H 0.0990 0.5128 0.4387 0.051 Uiso 1 1 calc R . .
C4 C 0.1259(3) 0.3971(5) 0.4040(2) 0.0422(19) Uani 1 1 d . . .
C5 C 0.0971(4) 0.4226(6) 0.3631(3) 0.064(2) Uani 1 1 d U . .
H5 H 0.0749 0.4797 0.3604 0.077 Uiso 1 1 calc R . .
C6 C 0.1010(4) 0.3670(6) 0.3282(3) 0.062(2) Uani 1 1 d U . .
H6A H 0.0834 0.3859 0.3012 0.075 Uiso 1 1 calc R . .
C7 C 0.1317(3) 0.2807(6) 0.3329(3) 0.061(2) Uani 1 1 d . . .
H7 H 0.1329 0.2412 0.3088 0.073 Uiso 1 1 calc R . .
C8 C 0.1601(3) 0.2514(5) 0.3710(2) 0.048(2) Uani 1 1 d . . .
H8 H 0.1796 0.1924 0.3727 0.058 Uiso 1 1 calc R . .
C9 C 0.1603(3) 0.3102(5) 0.4087(2) 0.0349(17) Uani 1 1 d . . .
C10 C 0.1891(3) 0.2834(4) 0.4488(2) 0.0352(17) Uani 1 1 d . . .
C11 C 0.1813(3) 0.3420(5) 0.4852(2) 0.0368(17) Uani 1 1 d . . .
C12 C 0.2296(3) 0.1924(4) 0.4548(2) 0.047(2) Uani 1 1 d . . .
H12A H 0.2414 0.1859 0.4855 0.056 Uiso 1 1 calc R . .
H12B H 0.1988 0.1414 0.4472 0.056 Uiso 1 1 calc R . .
C13 C 0.2036(3) 0.6836(4) 0.9281(2) 0.0354(17) Uani 1 1 d U . .
C14 C 0.1439(3) 0.7386(4) 0.9378(2) 0.0361(17) Uani 1 1 d . . .
C15 C 0.1410(4) 0.7973(5) 0.9751(3) 0.055(2) Uani 1 1 d . . .
H15A H 0.1797 0.8019 0.9934 0.066 Uiso 1 1 calc R . .
C16 C 0.0807(4) 0.8480(5) 0.9843(3) 0.066(2) Uani 1 1 d . . .
H16 H 0.0794 0.8853 1.0091 0.079 Uiso 1 1 calc R . .
C17 C 0.0240(4) 0.8440(6) 0.9577(3) 0.067(3) Uani 1 1 d . . .
H17 H -0.0151 0.8802 0.9639 0.081 Uiso 1 1 calc R . .
C18 C 0.0238(4) 0.7870(5) 0.9220(3) 0.056(2) Uani 1 1 d . . .
H18A H -0.0159 0.7839 0.9044 0.067 Uiso 1 1 calc R . .
C19 C 0.0823(3) 0.7337(4) 0.9116(2) 0.0405(19) Uani 1 1 d . . .
C20 C 0.0818(3) 0.6745(5) 0.8738(2) 0.045(2) Uani 1 1 d . . .
H20 H 0.0438 0.6747 0.8549 0.055 Uiso 1 1 calc R . .
C21 C 0.1385(3) 0.6170(4) 0.8659(2) 0.0334(16) Uani 1 1 d . . .
C22 C 0.1990(3) 0.6211(4) 0.8942(2) 0.0334(16) Uani 1 1 d . . .
C23 C 0.1351(3) 0.5564(4) 0.8270(2) 0.0333(16) Uani 1 1 d . . .
C24 C 0.1355(3) 0.3171(4) 0.6602(2) 0.0248(14) Uani 1 1 d . . .
C25 C 0.1165(3) 0.2199(4) 0.6458(2) 0.0261(15) Uani 1 1 d . . .
C26 C 0.1184(3) 0.1972(4) 0.6021(2) 0.0289(16) Uani 1 1 d . . .
H26 H 0.1302 0.2429 0.5820 0.035 Uiso 1 1 calc R . .
C27 C 0.1034(3) 0.1100(4) 0.5872(2) 0.0315(16) Uani 1 1 d . . .
C28 C 0.1072(3) 0.0892(5) 0.5418(2) 0.0439(19) Uani 1 1 d . . .
H28 H 0.1172 0.1364 0.5220 0.053 Uiso 1 1 calc R . .
C29 C 0.0967(4) 0.0032(5) 0.5270(3) 0.053(2) Uani 1 1 d . . .
H29 H 0.0986 -0.0092 0.4971 0.063 Uiso 1 1 calc R . .
C30 C 0.0824(3) -0.0697(5) 0.5575(3) 0.051(2) Uani 1 1 d U . .
H30 H 0.0777 -0.1302 0.5476 0.061 Uiso 1 1 calc R . .
C31 C 0.0757(3) -0.0516(5) 0.6004(3) 0.047(2) Uani 1 1 d U . .
H31 H 0.0642 -0.0997 0.6193 0.057 Uiso 1 1 calc R . .
C32 C 0.0857(3) 0.0391(3) 0.6177(2) 0.0314(16) Uani 1 1 d . . .
C33 C 0.0797(3) 0.0620(4) 0.6619(2) 0.0271(15) Uani 1 1 d . . .
C34 C 0.0954(3) 0.1506(4) 0.6762(2) 0.0248(14) Uani 1 1 d . . .
C35 C 0.0593(3) -0.0100(4) 0.6969(2) 0.0359(18) Uani 1 1 d . . .
H35A H 0.0602 -0.0707 0.6832 0.043 Uiso 1 1 calc R . .
H35B H 0.0953 -0.0097 0.7193 0.043 Uiso 1 1 calc R . .
C36 C 0.4893(3) 0.4987(4) 0.7192(2) 0.0324(16) Uani 1 1 d U . .
C37 C 0.4811(3) 0.5058(4) 0.7651(2) 0.0311(16) Uani 1 1 d . . .
C38 C 0.5381(3) 0.5171(5) 0.7939(3) 0.050(2) Uani 1 1 d . . .
H38 H 0.5835 0.5198 0.7831 0.060 Uiso 1 1 calc R . .
C39 C 0.5264(4) 0.5240(7) 0.8380(3) 0.074(3) Uani 1 1 d . . .
H39 H 0.5647 0.5313 0.8564 0.089 Uiso 1 1 calc R . .
C40 C 0.4602(4) 0.5205(6) 0.8563(3) 0.060(3) Uani 1 1 d . . .
H40 H 0.4542 0.5265 0.8864 0.072 Uiso 1 1 calc R . .
C41 C 0.4050(4) 0.5084(6) 0.8299(3) 0.056(2) Uani 1 1 d . . .
H41 H 0.3604 0.5048 0.8420 0.067 Uiso 1 1 calc R . .
C42 C 0.4129(3) 0.5009(5) 0.7834(2) 0.0379(18) Uani 1 1 d . . .
C43 C 0.3541(3) 0.4899(4) 0.7557(2) 0.0329(18) Uani 1 1 d . . .
H43 H 0.3096 0.4875 0.7681 0.040 Uiso 1 1 calc R . .
C44 C 0.3605(3) 0.4827(4) 0.7123(2) 0.0276(15) Uani 1 1 d . . .
C45 C 0.4291(3) 0.4915(4) 0.6925(2) 0.0305(16) Uani 1 1 d . . .
C46 C 0.2980(3) 0.4752(4) 0.6849(2) 0.0310(16) Uani 1 1 d . . .
C47 C 0.1936(3) 0.6706(4) 0.7077(2) 0.0297(17) Uani 1 1 d . . .
C48 C 0.2119(3) 0.7677(4) 0.7230(2) 0.0280(15) Uani 1 1 d . . .
C49 C 0.2035(3) 0.7864(4) 0.7664(2) 0.0348(18) Uani 1 1 d . . .
H49 H 0.1887 0.7399 0.7854 0.042 Uiso 1 1 calc R . .
C50 C 0.2175(3) 0.8778(4) 0.7830(2) 0.0318(17) Uani 1 1 d . . .
C51 C 0.2078(3) 0.8966(5) 0.8270(2) 0.0395(18) Uani 1 1 d . . .
H51 H 0.1953 0.8490 0.8460 0.047 Uiso 1 1 calc R . .
C52 C 0.2164(4) 0.9849(6) 0.8427(3) 0.057(2) Uani 1 1 d . . .
H52 H 0.2105 0.9978 0.8723 0.068 Uiso 1 1 calc R . .
C53 C 0.2343(4) 1.0553(6) 0.8132(3) 0.062(3) Uani 1 1 d . . .
H53 H 0.2387 1.1156 0.8236 0.074 Uiso 1 1 calc R . .
C54 C 0.2452(4) 1.0392(5) 0.7713(3) 0.050(2) Uani 1 1 d . . .
H54 H 0.2580 1.0880 0.7531 0.060 Uiso 1 1 calc R . .
C55 C 0.2377(3) 0.9486(4) 0.7534(2) 0.0305(16) Uani 1 1 d . . .
C56 C 0.2475(2) 0.9282(4) 0.7074(2) 0.0295(17) Uani 1 1 d . . .
C57 C 0.2329(3) 0.8394(4) 0.6927(2) 0.0311(16) Uani 1 1 d . . .
C58 C 0.2665(3) 1.0005(4) 0.6739(2) 0.0328(17) Uani 1 1 d . . .
H58A H 0.2657 1.0603 0.6884 0.039 Uiso 1 1 calc R . .
H58B H 0.2297 1.0012 0.6521 0.039 Uiso 1 1 calc R . .
C59 C -0.1635(3) 0.5076(4) 0.6497(2) 0.0293(16) Uani 1 1 d U . .
C60 C -0.1579(3) 0.5049(5) 0.6042(2) 0.0374(18) Uani 1 1 d . . .
C61 C -0.2169(4) 0.5015(6) 0.5749(3) 0.055(2) Uani 1 1 d . . .
H61 H -0.2617 0.5071 0.5866 0.066 Uiso 1 1 calc R . .
C62 C -0.2101(4) 0.4907(6) 0.5317(3) 0.069(3) Uani 1 1 d U . .
H62 H -0.2503 0.4866 0.5146 0.082 Uiso 1 1 calc R . .
C63 C -0.1439(5) 0.4854(7) 0.5109(3) 0.074(3) Uani 1 1 d U . .
H63 H -0.1396 0.4772 0.4808 0.089 Uiso 1 1 calc R . .
C64 C -0.0856(4) 0.4933(6) 0.5382(3) 0.061(3) Uani 1 1 d . . .
H64 H -0.0413 0.4931 0.5256 0.074 Uiso 1 1 calc R . .
C65 C -0.0912(3) 0.5012(5) 0.5833(3) 0.042(2) Uani 1 1 d . . .
C66 C -0.0315(3) 0.5059(4) 0.6097(2) 0.0389(19) Uani 1 1 d . . .
H66 H 0.0123 0.5066 0.5965 0.047 Uiso 1 1 calc R . .
C67 C -0.0355(3) 0.5096(4) 0.6543(2) 0.0277(16) Uani 1 1 d . . .
C68 C -0.1019(3) 0.5083(4) 0.6740(2) 0.0265(16) Uani 1 1 d . . .
C69 C 0.0303(3) 0.5100(4) 0.6810(2) 0.0271(15) Uani 1 1 d . . .
C70 C 0.2942(4) 0.6661(6) 0.5689(3) 0.068(3) Uani 1 1 d . . .
H70 H 0.2699 0.7192 0.5772 0.082 Uiso 1 1 calc R . .
C71 C 0.3876(6) 0.7712(8) 0.5414(4) 0.125(3) Uani 1 1 d U . .
H71A H 0.3525 0.8188 0.5410 0.187 Uiso 1 1 calc R . .
H71B H 0.4124 0.7710 0.5141 0.187 Uiso 1 1 calc R . .
H71C H 0.4199 0.7829 0.5649 0.187 Uiso 1 1 calc R . .
C72 C 0.3905(7) 0.5988(11) 0.5336(5) 0.170(6) Uani 1 1 d U . .
H72A H 0.4317 0.5905 0.5511 0.254 Uiso 1 1 calc R . .
H72B H 0.4037 0.6068 0.5035 0.254 Uiso 1 1 calc R . .
H72C H 0.3610 0.5452 0.5363 0.254 Uiso 1 1 calc R . .
C73 C 0.0080(4) 0.3684(6) 0.7945(3) 0.062(2) Uani 1 1 d DU . .
H73 H -0.0086 0.4291 0.7940 0.075 Uiso 1 1 calc R . .
C74 C -0.0188(6) 0.2099(9) 0.8049(4) 0.143(3) Uani 1 1 d DU . .
H74A H -0.0099 0.1899 0.8343 0.215 Uiso 1 1 calc R . .
H74B H 0.0225 0.2006 0.7875 0.215 Uiso 1 1 calc R . .
H74C H -0.0568 0.1745 0.7928 0.215 Uiso 1 1 calc R . .
C75 C -0.1076(5) 0.3238(10) 0.8158(3) 0.149(5) Uani 1 1 d DU . .
H75A H -0.1369 0.2762 0.8036 0.223 Uiso 1 1 calc R . .
H75B H -0.1212 0.3829 0.8041 0.223 Uiso 1 1 calc R . .
H75C H -0.1128 0.3246 0.8471 0.223 Uiso 1 1 calc R . .
C76 C 0.5276(4) 0.7643(7) 0.6649(3) 0.097(3) Uiso 1 1 d D . .
H76 H 0.5734 0.7714 0.6746 0.116 Uiso 1 1 calc R . .
C77 C 0.5042(5) 0.7511(8) 0.7397(3) 0.117(4) Uiso 1 1 d D . .
H77A H 0.5542 0.7576 0.7378 0.175 Uiso 1 1 calc R . .
H77B H 0.4930 0.6933 0.7536 0.175 Uiso 1 1 calc R . .
H77C H 0.4853 0.8013 0.7566 0.175 Uiso 1 1 calc R . .
C78 C 0.3999(4) 0.7413(9) 0.7069(4) 0.128(4) Uiso 1 1 d D . .
H78A H 0.3710 0.7392 0.6813 0.193 Uiso 1 1 calc R . .
H78B H 0.3859 0.7924 0.7250 0.193 Uiso 1 1 calc R . .
H78C H 0.3948 0.6845 0.7230 0.193 Uiso 1 1 calc R . .
C79 C 0.3075(5) 0.2492(7) 0.6768(4) 0.090(3) Uiso 1 1 d . . .
H79 H 0.2654 0.2531 0.6617 0.108 Uiso 1 1 calc R . .
C80 C 0.3710(8) 0.2540(12) 0.6036(3) 0.193(7) Uiso 1 1 d D . .
H80A H 0.4190 0.2429 0.5958 0.290 Uiso 1 1 calc R . .
H80B H 0.3577 0.3152 0.5944 0.290 Uiso 1 1 calc R . .
H80C H 0.3416 0.2091 0.5895 0.290 Uiso 1 1 calc R . .
C81 C 0.4312(4) 0.2433(9) 0.6742(4) 0.133(5) Uiso 1 1 d D . .
H81A H 0.4561 0.2998 0.6683 0.199 Uiso 1 1 calc R . .
H81B H 0.4576 0.1916 0.6633 0.199 Uiso 1 1 calc R . .
H81C H 0.4245 0.2368 0.7052 0.199 Uiso 1 1 calc R . .
C82 C 0.7313(6) 0.6862(10) 0.3887(5) 0.128(5) Uiso 1 1 d . . .
H82 H 0.7187 0.6241 0.3869 0.153 Uiso 1 1 calc R . .
C83 C 0.7261(8) 0.8248(6) 0.4360(6) 0.205(8) Uiso 1 1 d D . .
H83A H 0.7036 0.8414 0.4629 0.307 Uiso 1 1 calc R . .
H83B H 0.7060 0.8599 0.4124 0.307 Uiso 1 1 calc R . .
H83C H 0.7753 0.8381 0.4380 0.307 Uiso 1 1 calc R . .
C84 C 0.6884(9) 0.6765(12) 0.4675(4) 0.260(11) Uiso 1 1 d D . .
H84A H 0.6389 0.6664 0.4644 0.390 Uiso 1 1 calc R . .
H84B H 0.6969 0.7155 0.4924 0.390 Uiso 1 1 calc R . .
H84C H 0.7115 0.6181 0.4716 0.390 Uiso 1 1 calc R . .
O26 O 0.4515(9) 0.7913(14) 0.4160(7) 0.183(6) Uiso 0.598(10) 1 d P A 1
O26A O 0.5245(13) 0.7289(19) 0.4496(10) 0.183(6) Uiso 0.402(10) 1 d P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O4 2.426(4) . ?
Er1 O5 2.400(5) . ?
Er1 O8 2.334(4) . ?
Er1 O10 2.302(4) . ?
Er1 O13 2.323(4) . ?
Er1 O17 2.375(4) . ?
Er1 O19 2.375(4) . ?
Er1 O21 2.339(4) . ?
Er1 C23 2.785(7) . ?
Er2 O2 2.274(5) . ?
Er2 O7 2.294(4) . ?
Er2 O10 2.683(4) . ?
Er2 O11 2.367(4) . ?
Er2 O14 2.299(4) . ?
Er2 O16 2.244(4) . ?
Er2 O20 2.351(4) . ?
Er2 O22 2.298(5) . ?
Er2 C46 2.910(6) . ?
O1 C1 1.215(9) . ?
O2 C1 1.279(9) . ?
O3 C11 1.351(8) . ?
O4 C23 1.247(7) . ?
O5 C23 1.307(7) . ?
O6 C22 1.351(7) . ?
O7 C24 1.277(7) . ?
O8 C24 1.266(7) . ?
O9 C34 1.348(7) . ?
O10 C46 1.280(7) . ?
O11 C46 1.279(8) . ?
O12 C45 1.328(8) . ?
O13 C47 1.219(7) . ?
O14 C47 1.297(8) . ?
O15 C57 1.361(8) . ?
O16 C69 1.260(7) . ?
O17 C69 1.255(8) . ?
O18 C68 1.370(8) . ?
O21 C73 1.217(8) . ?
O22 C70 1.185(9) . ?
O23 C76 1.186(12) . ?
O24 C79 1.153(13) . ?
O25 C82 1.204(16) . ?
N1 C70 1.308(11) . ?
N1 C71 1.498(13) . ?
N1 C72 1.426(16) . ?
N2 C73 1.283(10) . ?
N2 C74 1.426(14) . ?
N2 C75 1.417(12) . ?
N3 C76 1.381(8) . ?
N3 C77 1.518(8) . ?
N3 C78 1.460(7) . ?
N4 C79 1.294(11) . ?
N4 C80 1.503(8) . ?
N4 C81 1.466(8) . ?
N5 C82 1.326(15) . ?
N5 C83 1.515(8) . ?
N5 C84 1.487(9) . ?
C1 C2 1.514(10) . ?
C2 C3 1.367(10) . ?
C2 C11 1.422(9) . ?
C3 C4 1.420(10) . ?
C4 C5 1.415(10) . ?
C4 C9 1.423(10) . ?
C5 C6 1.336(11) . ?
C6 C7 1.383(11) . ?
C7 C8 1.352(10) . ?
C8 C9 1.431(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.405(9) . ?
C10 C12 1.534(9) . ?
C12 C13 1.521(9) 3_544 ?
C13 C12 1.521(9) 3 ?
C13 C14 1.420(8) . ?
C13 C22 1.375(9) . ?
C14 C15 1.419(9) . ?
C14 C19 1.426(9) . ?
C15 C16 1.394(10) . ?
C16 C17 1.355(11) . ?
C17 C18 1.367(11) . ?
C18 C19 1.393(9) . ?
C19 C20 1.435(9) . ?
C20 C21 1.385(8) . ?
C21 C22 1.444(8) . ?
C21 C23 1.478(9) . ?
C24 C25 1.514(8) . ?
C25 C26 1.375(8) . ?
C25 C34 1.422(8) . ?
C26 C27 1.369(8) . ?
C27 C28 1.421(9) . ?
C27 C32 1.424(9) . ?
C28 C29 1.335(10) . ?
C29 C30 1.432(11) . ?
C30 C31 1.341(11) . ?
C31 C32 1.424(8) . ?
C32 C33 1.397(10) . ?
C33 C34 1.383(8) . ?
C33 C35 1.539(9) . ?
C35 C36 1.511(8) 4_455 ?
C36 C35 1.511(8) 4 ?
C36 C37 1.415(9) . ?
C36 C45 1.415(9) . ?
C37 C38 1.409(9) . ?
C37 C42 1.420(9) . ?
C38 C39 1.367(12) . ?
C39 C40 1.383(11) . ?
C40 C41 1.340(10) . ?
C41 C42 1.431(11) . ?
C42 C43 1.416(9) . ?
C43 C44 1.336(10) . ?
C44 C45 1.448(8) . ?
C44 C46 1.463(8) . ?
C47 C48 1.516(8) . ?
C48 C49 1.364(9) . ?
C48 C57 1.444(9) . ?
C49 C50 1.438(9) . ?
C50 C51 1.383(9) . ?
C50 C55 1.417(9) . ?
C51 C52 1.372(10) . ?
C52 C53 1.399(12) . ?
C53 C54 1.319(12) . ?
C54 C55 1.423(8) . ?
C55 C56 1.448(10) . ?
C56 C57 1.386(8) . ?
C56 C58 1.506(9) . ?
C58 C59 1.532(8) 4_565 ?
C59 C58 1.532(8) 4_465 ?
C59 C60 1.397(10) . ?
C59 C68 1.389(8) . ?
C60 C61 1.439(10) . ?
C60 C65 1.426(9) . ?
C61 C62 1.336(13) . ?
C62 C63 1.417(12) . ?
C63 C64 1.396(11) . ?
C64 C65 1.387(11) . ?
C65 C66 1.399(9) . ?
C66 C67 1.365(10) . ?
C67 C68 1.405(8) . ?
C67 C69 1.498(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 C23 26.57(15) . . ?
O5 Er1 O4 54.43(13) . . ?
O5 Er1 C23 27.96(15) . . ?
O8 Er1 O4 140.52(13) . . ?
O8 Er1 O5 146.42(14) . . ?
O8 Er1 O17 78.23(14) . . ?
O8 Er1 O19 75.06(14) . . ?
O8 Er1 O21 74.26(16) . . ?
O8 Er1 C23 156.05(16) . . ?
O10 Er1 O4 140.24(14) . . ?
O10 Er1 O5 102.17(14) . . ?
O10 Er1 O8 77.67(14) . . ?
O10 Er1 O13 70.74(13) . . ?
O10 Er1 O17 120.80(15) . . ?
O10 Er1 O19 75.06(14) . . ?
O10 Er1 O21 142.84(15) . . ?
O10 Er1 C23 122.73(16) . . ?
O13 Er1 O4 73.09(14) . . ?
O13 Er1 O5 78.85(15) . . ?
O13 Er1 O8 130.21(15) . . ?
O13 Er1 O17 85.99(14) . . ?
O13 Er1 O19 128.93(14) . . ?
O13 Er1 O21 146.37(15) . . ?
O13 Er1 C23 72.41(17) . . ?
O17 Er1 O4 71.78(14) . . ?
O17 Er1 O5 126.21(14) . . ?
O17 Er1 C23 98.28(16) . . ?
O19 Er1 O4 117.89(15) . . ?
O19 Er1 O5 72.59(14) . . ?
O19 Er1 O17 144.82(15) . . ?
O19 Er1 C23 96.95(17) . . ?
O21 Er1 O4 74.23(15) . . ?
O21 Er1 O5 88.59(16) . . ?
O21 Er1 O17 76.48(15) . . ?
O21 Er1 O19 74.55(15) . . ?
O21 Er1 C23 81.87(17) . . ?
O2 Er2 O7 73.20(15) . . ?
O2 Er2 O10 141.20(13) . . ?
O2 Er2 O11 109.96(16) . . ?
O2 Er2 O14 148.94(15) . . ?
O2 Er2 O20 76.90(16) . . ?
O2 Er2 O22 76.54(19) . . ?
O2 Er2 C46 131.30(17) . . ?
O7 Er2 O10 71.06(13) . . ?
O7 Er2 O11 82.56(14) . . ?
O7 Er2 O14 137.26(15) . . ?
O7 Er2 O20 133.86(15) . . ?
O7 Er2 O22 128.40(17) . . ?
O7 Er2 C46 79.58(15) . . ?
O10 Er2 C46 26.06(15) . . ?
O11 Er2 O10 50.92(13) . . ?
O11 Er2 C46 25.49(16) . . ?
O14 Er2 O10 69.29(13) . . ?
O14 Er2 O11 84.73(14) . . ?
O14 Er2 O20 75.04(15) . . ?
O14 Er2 C46 71.84(15) . . ?
O16 Er2 O2 106.52(18) . . ?
O16 Er2 O7 76.30(14) . . ?
O16 Er2 O10 79.16(15) . . ?
O16 Er2 O11 129.86(16) . . ?
O16 Er2 O14 81.23(15) . . ?
O16 Er2 O20 79.59(16) . . ?
O16 Er2 O22 153.43(17) . . ?
O16 Er2 C46 105.14(18) . . ?
O20 Er2 O10 140.68(14) . . ?
O20 Er2 O11 141.37(15) . . ?
O20 Er2 C46 145.24(16) . . ?
O22 Er2 O10 115.51(16) . . ?
O22 Er2 O11 69.85(17) . . ?
O22 Er2 O14 83.74(18) . . ?
O22 Er2 O20 75.43(17) . . ?
O22 Er2 C46 90.67(18) . . ?
C1 O2 Er2 139.5(4) . . ?
C23 O4 Er1 93.0(4) . . ?
C23 O5 Er1 92.6(4) . . ?
C24 O7 Er2 137.1(4) . . ?
C24 O8 Er1 139.0(4) . . ?
Er1 O10 Er2 106.50(13) . . ?
C46 O10 Er1 165.9(4) . . ?
C46 O10 Er2 86.9(4) . . ?
C46 O11 Er2 101.7(3) . . ?
C47 O13 Er1 144.8(4) . . ?
C47 O14 Er2 134.4(4) . . ?
C69 O16 Er2 171.9(4) . . ?
C69 O17 Er1 108.4(3) . . ?
C73 O21 Er1 127.0(5) . . ?
C70 O22 Er2 143.8(6) . . ?
C70 N1 C71 124.6(9) . . ?
C70 N1 C72 117.9(9) . . ?
C72 N1 C71 117.4(9) . . ?
C73 N2 C74 121.4(8) . . ?
C73 N2 C75 124.4(10) . . ?
C75 N2 C74 114.1(9) . . ?
C76 N3 C77 107.3(6) . . ?
C76 N3 C78 155.5(8) . . ?
C78 N3 C77 97.2(7) . . ?
C79 N4 C80 130.8(9) . . ?
C79 N4 C81 117.8(8) . . ?
C81 N4 C80 111.2(8) . . ?
C82 N5 C83 120.5(11) . . ?
C82 N5 C84 129.8(11) . . ?
C84 N5 C83 109.7(11) . . ?
O1 C1 O2 124.0(7) . . ?
O1 C1 C2 120.2(7) . . ?
O2 C1 C2 115.8(6) . . ?
C3 C2 C1 117.5(6) . . ?
C3 C2 C11 119.6(7) . . ?
C11 C2 C1 122.8(6) . . ?
C2 C3 C4 121.5(6) . . ?
C3 C4 C9 118.2(6) . . ?
C5 C4 C3 122.0(7) . . ?
C5 C4 C9 119.8(7) . . ?
C6 C5 C4 121.9(8) . . ?
C5 C6 C7 118.7(8) . . ?
C8 C7 C6 122.8(8) . . ?
C7 C8 C9 120.6(7) . . ?
C4 C9 C8 116.1(6) . . ?
C10 C9 C4 120.9(6) . . ?
C10 C9 C8 122.9(6) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C12 122.6(6) . . ?
C11 C10 C12 118.2(6) . . ?
O3 C11 C2 120.5(6) . . ?
O3 C11 C10 118.9(6) . . ?
C10 C11 C2 120.5(6) . . ?
C13 C12 C10 115.5(5) 3_544 . ?
C14 C13 C12 120.9(6) . 3 ?
C22 C13 C12 120.8(6) . 3 ?
C22 C13 C14 118.2(6) . . ?
C13 C14 C19 121.1(6) . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 C19 116.6(6) . . ?
C16 C15 C14 120.5(7) . . ?
C17 C16 C15 121.1(8) . . ?
C16 C17 C18 120.5(7) . . ?
C17 C18 C19 120.8(7) . . ?
C14 C19 C20 119.1(6) . . ?
C18 C19 C14 120.5(6) . . ?
C18 C19 C20 120.5(6) . . ?
C21 C20 C19 119.5(6) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 C23 117.4(6) . . ?
C22 C21 C23 122.8(5) . . ?
O6 C22 C13 119.9(5) . . ?
O6 C22 C21 118.2(5) . . ?
C13 C22 C21 121.9(6) . . ?
O4 C23 Er1 60.4(3) . . ?
O4 C23 O5 119.5(6) . . ?
O4 C23 C21 121.9(5) . . ?
O5 C23 Er1 59.4(3) . . ?
O5 C23 C21 118.5(5) . . ?
C21 C23 Er1 171.4(4) . . ?
O7 C24 C25 117.1(5) . . ?
O8 C24 O7 125.4(5) . . ?
O8 C24 C25 117.5(5) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 C34 118.3(5) . . ?
C34 C25 C24 122.0(5) . . ?
C27 C26 C25 122.5(6) . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 C32 119.4(6) . . ?
C28 C27 C32 119.9(6) . . ?
C29 C28 C27 121.3(7) . . ?
C28 C29 C30 119.3(7) . . ?
C31 C30 C29 120.8(7) . . ?
C30 C31 C32 121.9(7) . . ?
C27 C32 C31 116.7(7) . . ?
C33 C32 C27 118.9(5) . . ?
C33 C32 C31 124.4(6) . . ?
C32 C33 C35 122.2(5) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 C35 117.3(6) . . ?
O9 C34 C25 121.3(5) . . ?
O9 C34 C33 118.4(5) . . ?
C33 C34 C25 120.3(6) . . ?
C36 C35 C33 117.7(5) 4_455 . ?
C37 C36 C35 122.6(6) . 4 ?
C45 C36 C35 117.7(6) . 4 ?
C45 C36 C37 119.3(6) . . ?
C36 C37 C42 119.2(6) . . ?
C38 C37 C36 122.8(6) . . ?
C38 C37 C42 118.0(6) . . ?
C39 C38 C37 119.7(7) . . ?
C38 C39 C40 123.1(8) . . ?
C41 C40 C39 118.7(8) . . ?
C40 C41 C42 121.7(7) . . ?
C37 C42 C41 118.9(6) . . ?
C43 C42 C37 119.9(6) . . ?
C43 C42 C41 121.3(6) . . ?
C44 C43 C42 122.0(6) . . ?
C43 C44 C45 119.5(6) . . ?
C43 C44 C46 119.9(5) . . ?
C45 C44 C46 120.4(6) . . ?
O12 C45 C36 119.5(5) . . ?
O12 C45 C44 120.6(6) . . ?
C36 C45 C44 119.9(6) . . ?
O10 C46 Er2 67.0(3) . . ?
O10 C46 C44 121.6(6) . . ?
O11 C46 Er2 52.8(3) . . ?
O11 C46 O10 117.6(5) . . ?
O11 C46 C44 120.7(5) . . ?
C44 C46 Er2 160.5(4) . . ?
O13 C47 O14 124.5(5) . . ?
O13 C47 C48 118.7(6) . . ?
O14 C47 C48 116.8(5) . . ?
C49 C48 C47 117.1(6) . . ?
C49 C48 C57 120.9(6) . . ?
C57 C48 C47 121.8(6) . . ?
C48 C49 C50 120.2(6) . . ?
C51 C50 C49 119.7(6) . . ?
C51 C50 C55 121.0(6) . . ?
C55 C50 C49 119.1(6) . . ?
C52 C51 C50 120.4(7) . . ?
C51 C52 C53 118.5(8) . . ?
C54 C53 C52 122.4(7) . . ?
C53 C54 C55 121.2(7) . . ?
C50 C55 C54 116.4(7) . . ?
C50 C55 C56 120.5(5) . . ?
C54 C55 C56 123.1(6) . . ?
C55 C56 C58 123.4(5) . . ?
C57 C56 C55 118.5(6) . . ?
C57 C56 C58 117.9(6) . . ?
O15 C57 C48 121.4(5) . . ?
O15 C57 C56 117.9(6) . . ?
C56 C57 C48 120.7(6) . . ?
C56 C58 C59 119.1(5) . 4_565 ?
C60 C59 C58 123.0(6) . 4_465 ?
C68 C59 C58 118.8(6) . 4_465 ?
C68 C59 C60 117.9(6) . . ?
C59 C60 C61 124.1(7) . . ?
C59 C60 C65 121.0(6) . . ?
C65 C60 C61 114.9(7) . . ?
C62 C61 C60 122.7(8) . . ?
C61 C62 C63 122.5(8) . . ?
C64 C63 C62 116.0(8) . . ?
C65 C64 C63 122.6(8) . . ?
C64 C65 C60 121.1(7) . . ?
C64 C65 C66 121.0(7) . . ?
C66 C65 C60 117.9(7) . . ?
C67 C66 C65 122.2(6) . . ?
C66 C67 C68 118.5(6) . . ?
C66 C67 C69 119.9(6) . . ?
C68 C67 C69 121.6(6) . . ?
O18 C68 C59 117.0(5) . . ?
O18 C68 C67 120.6(5) . . ?
C59 C68 C67 122.4(6) . . ?
O16 C69 C67 119.7(6) . . ?
O17 C69 O16 120.3(6) . . ?
O17 C69 C67 120.0(5) . . ?
O22 C70 N1 126.8(9) . . ?
O21 C73 N2 127.9(8) . . ?
O23 C76 N3 117.7(8) . . ?
O24 C79 N4 130.1(10) . . ?
O25 C82 N5 136.4(14) . . ?
####################################################################### 
# 
# 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_Yb-pna21
_database_code_depnum_ccdc_archive 'CCDC 1024577'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-12
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C75 H60 N2 O22 Yb2, 2(C3 H7 N O), C3 N O, O'
_chemical_formula_sum            'C84 H83 N5 O26 Yb2'
_chemical_formula_weight         1924.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   19.08923(19)
_cell_length_b                   14.38724(17)
_cell_length_c                   30.5462(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8389.26(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16160
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1801
_cell_measurement_theta_min      2.9193
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.72600
_exptl_absorpt_correction_T_min  0.65820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44562
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   14.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323 -116.0000  157.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   32.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885 -116.0000  157.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   60.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885 -165.0000   10.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   22.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   25.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00    6.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   23.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  178.0000  150.0000 122
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0000027000
_diffrn_orient_matrix_UB_12      -0.0200049000
_diffrn_orient_matrix_UB_13      0.0212240000
_diffrn_orient_matrix_UB_21      0.0143446000
_diffrn_orient_matrix_UB_22      0.0415606000
_diffrn_orient_matrix_UB_23      0.0086929000
_diffrn_orient_matrix_UB_31      -0.0342794000
_diffrn_orient_matrix_UB_32      0.0173892000
_diffrn_orient_matrix_UB_33      0.0036391000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                14726
_reflns_number_total             16297
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         16297
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+10.1157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     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
Yb1 Yb 0.141348(9) 0.462687(12) 0.370201(6) 0.02512(4) Uani 1 1 d . . .
Yb2 Yb 0.189107(9) 0.524192(12) 0.494440(7) 0.02643(4) Uani 1 1 d . . .
O4 O 0.08936(17) 0.5211(2) 0.45781(13) 0.0376(9) Uani 1 1 d U . .
O6 O -0.10683(18) 0.5077(3) 0.39920(12) 0.0397(10) Uani 1 1 d . . .
H6 H -0.0681 0.5156 0.3882 0.059 Uiso 1 1 calc R . .
O13 O 0.23722(16) 0.4693(2) 0.41451(12) 0.0329(9) Uani 1 1 d . . .
O5 O 0.02943(17) 0.4995(3) 0.39746(11) 0.0372(9) Uani 1 1 d . . .
O3 O 0.2406(2) 0.8208(3) 0.46896(11) 0.0441(10) Uani 1 1 d . . .
H3 H 0.2580 0.7693 0.4725 0.066 Uiso 1 1 calc R . .
O8 O 0.1616(2) 0.4668(3) 0.56149(12) 0.0468(11) Uani 1 1 d U . .
C9 C 0.2384(2) 0.9476(3) 0.36493(19) 0.0343(12) Uani 1 1 d . . .
C22 C -0.1633(3) 0.5094(3) 0.46767(18) 0.0327(12) Uani 1 1 d U . .
O11 O 0.19032(19) 0.5091(3) 0.30225(12) 0.0409(10) Uani 1 1 d . . .
O14 O 0.30208(18) 0.4779(3) 0.47338(12) 0.0391(10) Uani 1 1 d . . .
O22 O 0.2160(2) 0.3423(3) 0.34652(12) 0.0464(10) Uani 1 1 d . . .
H22A H 0.2319 0.3082 0.3692 0.070 Uiso 1 1 d R . .
H22B H 0.1942 0.3026 0.3281 0.070 Uiso 1 1 d R . .
C12 C 0.2681(3) 0.9999(3) 0.44411(17) 0.0331(12) Uani 1 1 d . . .
H12A H 0.2680 1.0597 0.4294 0.040 Uiso 1 1 calc R . .
H12B H 0.2313 1.0018 0.4660 0.040 Uiso 1 1 calc R . .
C14 C -0.0341(3) 0.5108(3) 0.46441(17) 0.0315(12) Uani 1 1 d . . .
O21 O 0.1283(2) 0.6471(3) 0.52721(12) 0.0469(10) Uani 1 1 d . . .
H2A H 0.0974 0.6686 0.5093 0.070 Uiso 1 1 d R . .
H2B H 0.1570 0.6912 0.5339 0.070 Uiso 1 1 d R . .
C23 C -0.1012(2) 0.5103(3) 0.44395(16) 0.0256(11) Uani 1 1 d . . .
O10 O 0.08231(18) 0.5531(3) 0.31451(11) 0.0393(9) Uani 1 1 d . . .
C1 C 0.1951(2) 0.6703(3) 0.41049(16) 0.0288(11) Uani 1 1 d . . .
C2 C 0.2119(2) 0.7660(3) 0.39520(16) 0.0299(11) Uani 1 1 d U . .
C10 C 0.2481(2) 0.9271(3) 0.41073(17) 0.0311(12) Uani 1 1 d . . .
O1 O 0.16678(18) 0.6161(2) 0.38426(11) 0.0395(9) Uani 1 1 d . . .
C13 C 0.0316(2) 0.5117(3) 0.43796(17) 0.0284(11) Uani 1 1 d U . .
C47 C 0.2973(2) 0.4741(3) 0.43186(19) 0.0334(13) Uani 1 1 d . . .
C11 C 0.2333(2) 0.8380(3) 0.42473(17) 0.0324(12) Uani 1 1 d . . .
O2 O 0.21057(18) 0.6485(2) 0.45031(11) 0.0352(9) Uani 1 1 d . . .
C3 C 0.2038(3) 0.7863(4) 0.35160(17) 0.0338(12) Uani 1 1 d U . .
H3A H 0.1889 0.7401 0.3325 0.041 Uiso 1 1 calc R . .
O20 O 0.0690(2) 0.3599(3) 0.33288(12) 0.0467(10) Uani 1 1 d U . .
C36 C 0.1357(3) 0.5563(3) 0.29143(17) 0.0331(12) Uani 1 1 d . . .
C56 C 0.4889(2) 0.4982(3) 0.39840(17) 0.0297(12) Uani 1 1 d D . .
O18 O 0.59097(19) 0.3293(2) 0.39825(10) 0.0371(9) Uani 1 1 d . . .
H18 H 0.5975 0.2737 0.3940 0.056 Uiso 1 1 calc R . .
O9 O 0.2084(2) 0.3142(3) 0.59310(11) 0.0466(10) Uani 1 1 d . . .
H9 H 0.2076 0.3577 0.5757 0.070 Uiso 1 1 calc R . .
O15 O 0.43662(19) 0.4924(3) 0.46778(12) 0.0445(10) Uani 1 1 d . . .
H15 H 0.3981 0.4889 0.4795 0.067 Uiso 1 1 calc R . .
C61 C 0.6196(2) 0.2998(3) 0.51556(15) 0.0304(12) Uani 1 1 d . . .
H61 H 0.6323 0.2542 0.5356 0.036 Uiso 1 1 calc R . .
O12 O 0.2525(2) 0.5623(3) 0.23193(12) 0.0515(11) Uani 1 1 d . . .
H12 H 0.2453 0.5349 0.2550 0.077 Uiso 1 1 calc R . .
C37 C 0.1386(2) 0.6179(3) 0.25214(16) 0.0328(12) Uani 1 1 d . . .
C67 C 0.5854(2) 0.4600(3) 0.50026(18) 0.0313(12) Uani 1 1 d U . .
C4 C 0.2176(2) 0.8764(3) 0.33530(17) 0.0336(12) Uani 1 1 d . . .
C55 C 0.4814(3) 0.5043(4) 0.35223(16) 0.0363(13) Uani 1 1 d D . .
C68 C 0.5799(2) 0.4353(3) 0.45521(15) 0.0277(11) Uani 1 1 d D . .
C62 C 0.6037(2) 0.3889(3) 0.53048(16) 0.0316(12) Uani 1 1 d . . .
C64 C 0.5969(3) 0.4978(5) 0.5906(2) 0.0555(17) Uani 1 1 d . . .
H64 H 0.5994 0.5107 0.6204 0.067 Uiso 1 1 calc R . .
C15 C -0.0313(3) 0.5069(4) 0.50935(16) 0.0354(13) Uani 1 1 d . . .
H15A H 0.0123 0.5065 0.5229 0.042 Uiso 1 1 calc R . .
C66 C 0.5758(3) 0.5520(4) 0.5165(2) 0.0457(15) Uani 1 1 d U . .
H66 H 0.5654 0.6002 0.4973 0.055 Uiso 1 1 calc R . .
C48 C 0.3614(2) 0.4823(3) 0.40447(18) 0.0307(12) Uani 1 1 d . . .
C38 C 0.0820(3) 0.6731(4) 0.24328(17) 0.0424(14) Uani 1 1 d . . .
H38 H 0.0428 0.6704 0.2613 0.051 Uiso 1 1 calc R . .
C49 C 0.3549(2) 0.4879(4) 0.35999(17) 0.0367(14) Uani 1 1 d . . .
H49 H 0.3107 0.4846 0.3473 0.044 Uiso 1 1 calc R . .
C50 C 0.4135(3) 0.4983(4) 0.33355(18) 0.0392(14) Uani 1 1 d . . .
C8 C 0.2473(3) 1.0387(4) 0.3466(2) 0.0496(16) Uani 1 1 d . . .
H8 H 0.2610 1.0873 0.3648 0.059 Uiso 1 1 calc R . .
C33 C 0.1901(3) 0.2831(4) 0.66891(16) 0.0374(13) Uani 1 1 d . . .
C5 C 0.2081(3) 0.8943(4) 0.29045(18) 0.0436(15) Uani 1 1 d . . .
H5 H 0.1947 0.8470 0.2715 0.052 Uiso 1 1 calc R . .
C46 C 0.1991(3) 0.6209(4) 0.22374(16) 0.0371(13) Uani 1 1 d . . .
C58 C 0.5610(2) 0.5094(3) 0.42019(17) 0.0355(13) Uani 1 1 d D . .
H58A H 0.5629 0.5702 0.4338 0.043 Uiso 1 1 calc R . .
H58B H 0.5965 0.5079 0.3975 0.043 Uiso 1 1 calc R . .
C54 C 0.5394(3) 0.5153(5) 0.3228(2) 0.0564(17) Uani 1 1 d DU . .
H54 H 0.5849 0.5164 0.3337 0.068 Uiso 1 1 calc R . .
C25 C 0.1477(3) 0.4301(4) 0.63583(15) 0.0398(14) Uani 1 1 d D . .
O19 O 0.2698(2) 0.5925(4) 0.53909(14) 0.0687(14) Uani 1 1 d . . .
C16 C -0.0902(3) 0.5035(4) 0.53489(15) 0.0405(14) Uani 1 1 d D . .
C44 C 0.1435(3) 0.7389(4) 0.17974(17) 0.0381(13) Uani 1 1 d . . .
C52 C 0.4610(3) 0.5193(5) 0.2602(2) 0.065(2) Uani 1 1 d . . .
H52 H 0.4549 0.5252 0.2301 0.077 Uiso 1 1 calc R . .
O7 O 0.1105(3) 0.5703(3) 0.60354(14) 0.0780(16) Uani 1 1 d . . .
C63 C 0.6074(3) 0.4113(4) 0.57585(17) 0.0415(14) Uani 1 1 d . . .
H63 H 0.6174 0.3644 0.5958 0.050 Uiso 1 1 calc R . .
C57 C 0.4288(2) 0.4909(3) 0.42383(17) 0.0293(11) Uani 1 1 d . . .
C24 C 0.1385(4) 0.4958(4) 0.59818(18) 0.0506(17) Uani 1 1 d DU . .
C6 C 0.2188(3) 0.9822(5) 0.2753(2) 0.0551(18) Uani 1 1 d . . .
H6A H 0.2145 0.9946 0.2455 0.066 Uiso 1 1 calc R . .
C32 C 0.1598(3) 0.3115(4) 0.70833(17) 0.0410(14) Uani 1 1 d . . .
C53 C 0.5278(4) 0.5243(6) 0.2783(2) 0.066(2) Uani 1 1 d U . .
H53 H 0.5658 0.5341 0.2598 0.080 Uiso 1 1 calc R . .
C17 C -0.0862(4) 0.4946(6) 0.58136(18) 0.067(2) Uani 1 1 d D . .
H17 H -0.0426 0.4926 0.5948 0.080 Uiso 1 1 calc R . .
C21 C -0.1577(2) 0.5055(4) 0.51431(18) 0.0358(13) Uani 1 1 d DU . .
C34 C 0.1813(3) 0.3427(4) 0.63247(16) 0.0380(13) Uani 1 1 d . . .
C26 C 0.1210(3) 0.4553(4) 0.67583(18) 0.0453(15) Uani 1 1 d . . .
H26 H 0.0988 0.5126 0.6783 0.054 Uiso 1 1 calc R . .
C51 C 0.4058(3) 0.5060(5) 0.2862(2) 0.0562(18) Uani 1 1 d . . .
H51 H 0.3614 0.5015 0.2739 0.067 Uiso 1 1 calc R . .
C31 C 0.1604(3) 0.2520(4) 0.74669(17) 0.0455(15) Uani 1 1 d . . .
H31 H 0.1810 0.1935 0.7452 0.055 Uiso 1 1 calc R . .
C45 C 0.2035(3) 0.6840(4) 0.19017(15) 0.0332(12) Uani 1 1 d . . .
C69 C 0.5959(2) 0.3477(3) 0.44195(15) 0.0274(11) Uani 1 1 d . . .
C7 C 0.2364(4) 1.0549(5) 0.3046(2) 0.063(2) Uani 1 1 d . . .
H7 H 0.2403 1.1153 0.2941 0.075 Uiso 1 1 calc R . .
C65 C 0.5820(3) 0.5690(4) 0.5604(2) 0.0615(19) Uani 1 1 d . . .
H65 H 0.5763 0.6294 0.5706 0.074 Uiso 1 1 calc R . .
C39 C 0.0824(3) 0.7348(4) 0.20673(18) 0.0407(13) Uani 1 1 d . . .
C27 C 0.1255(3) 0.3992(4) 0.71289(16) 0.0445(15) Uani 1 1 d . . .
C59 C 0.6366(2) 0.1817(3) 0.45722(16) 0.0298(11) Uani 1 1 d DU . .
C60 C 0.6168(2) 0.2780(3) 0.47132(15) 0.0266(11) Uani 1 1 d D . .
C28 C 0.0966(4) 0.4257(5) 0.7540(2) 0.0629(19) Uani 1 1 d . . .
H28 H 0.0752 0.4834 0.7567 0.075 Uiso 1 1 calc R . .
C40 C 0.0227(4) 0.7846(5) 0.1956(2) 0.065(2) Uani 1 1 d . . .
H40 H -0.0171 0.7799 0.2131 0.078 Uiso 1 1 calc R . .
C43 C 0.1395(3) 0.7976(5) 0.14240(18) 0.0562(18) Uani 1 1 d . . .
H43 H 0.1777 0.8021 0.1236 0.067 Uiso 1 1 calc R . .
C29 C 0.0995(4) 0.3682(6) 0.7894(2) 0.068(2) Uani 1 1 d . . .
H29 H 0.0809 0.3864 0.8162 0.082 Uiso 1 1 calc R . .
C20 C -0.2175(3) 0.5013(5) 0.5430(2) 0.063(2) Uani 1 1 d D . .
H20 H -0.2623 0.5044 0.5311 0.076 Uiso 1 1 calc R . .
C42 C 0.0805(4) 0.8470(5) 0.1339(2) 0.067(2) Uani 1 1 d . . .
H42 H 0.0800 0.8867 0.1099 0.080 Uiso 1 1 calc R . .
C19 C -0.2104(4) 0.4930(6) 0.5861(3) 0.075(2) Uani 1 1 d . . .
H19 H -0.2506 0.4899 0.6033 0.090 Uiso 1 1 calc R . .
C30 C 0.1312(3) 0.2814(5) 0.7845(2) 0.0620(19) Uani 1 1 d . . .
H30 H 0.1322 0.2417 0.8085 0.074 Uiso 1 1 calc R . .
C41 C 0.0215(4) 0.8407(5) 0.1593(2) 0.071(2) Uani 1 1 d . . .
H41 H -0.0187 0.8739 0.1521 0.086 Uiso 1 1 calc R . .
C18 C -0.1454(4) 0.4889(6) 0.6065(2) 0.079(3) Uani 1 1 d . . .
H18A H -0.1422 0.4823 0.6367 0.095 Uiso 1 1 calc R . .
O17 O 0.62145(17) 0.1580(2) 0.41896(11) 0.0321(8) Uani 1 1 d U . .
O16 O 0.66718(18) 0.1300(2) 0.48522(10) 0.0329(8) Uani 1 1 d . . .
O24 O 0.5166(4) 0.7644(5) 0.4897(2) 0.123(2) Uiso 1 1 d . . .
C35 C 0.2288(3) 0.1930(4) 0.66358(17) 0.0453(15) Uani 1 1 d . . .
H35A H 0.2401 0.1851 0.6328 0.054 Uiso 1 1 calc R . .
H35B H 0.1977 0.1427 0.6718 0.054 Uiso 1 1 calc R . .
N4 N 0.4726(2) 0.7511(5) 0.42125(16) 0.0736(17) Uiso 1 1 d D . .
N3 N 0.3646(3) 0.2474(5) 0.4652(2) 0.0724(17) Uiso 1 1 d D . .
N1 N 0.3543(4) 0.6767(5) 0.5701(3) 0.1025(18) Uani 1 1 d U . .
C70 C 0.2970(4) 0.6643(6) 0.5496(2) 0.076(2) Uani 1 1 d U . .
H70 H 0.2731 0.7180 0.5418 0.091 Uiso 1 1 calc R . .
O23 O 0.2994(3) 0.2473(5) 0.4054(2) 0.107(2) Uiso 1 1 d . . .
C79 C 0.5203(4) 0.7639(8) 0.4540(2) 0.124(4) Uiso 1 1 d D . .
H79 H 0.5655 0.7742 0.4438 0.149 Uiso 1 1 calc R . .
C78 C 0.4354(4) 0.2430(8) 0.4514(3) 0.124(4) Uiso 1 1 d D . .
H78A H 0.4372 0.2398 0.4201 0.185 Uiso 1 1 calc R . .
H78B H 0.4571 0.1887 0.4636 0.185 Uiso 1 1 calc R . .
H78C H 0.4598 0.2974 0.4612 0.185 Uiso 1 1 calc R . .
C80 C 0.5067(5) 0.7494(8) 0.37736(19) 0.123(3) Uiso 1 1 d D . .
H80A H 0.5116 0.8118 0.3666 0.184 Uiso 1 1 calc R . .
H80B H 0.4783 0.7141 0.3574 0.184 Uiso 1 1 calc R . .
H80C H 0.5521 0.7211 0.3797 0.184 Uiso 1 1 calc R . .
C76 C 0.3075(6) 0.2504(7) 0.4452(3) 0.107(3) Uiso 1 1 d . . .
H76 H 0.2673 0.2554 0.4622 0.129 Uiso 1 1 calc R . .
C81 C 0.4011(3) 0.7399(11) 0.4283(4) 0.191(6) Uiso 1 1 d D . .
H81A H 0.3937 0.7096 0.4559 0.287 Uiso 1 1 calc R . .
H81B H 0.3815 0.7027 0.4053 0.287 Uiso 1 1 calc R . .
H81C H 0.3788 0.7996 0.4286 0.287 Uiso 1 1 calc R . .
C73 C 0.0086(4) 0.3658(6) 0.3241(2) 0.0670(19) Uani 1 1 d U . .
H73 H -0.0113 0.4236 0.3296 0.080 Uiso 1 1 calc R . .
N2 N -0.0333(3) 0.3053(4) 0.3084(3) 0.1178(19) Uani 1 1 d DU . .
C72 C 0.3924(6) 0.5955(8) 0.5844(4) 0.133(3) Uani 1 1 d U . .
H72A H 0.3607 0.5440 0.5871 0.199 Uiso 1 1 calc R . .
H72B H 0.4136 0.6078 0.6123 0.199 Uiso 1 1 calc R . .
H72C H 0.4281 0.5807 0.5635 0.199 Uiso 1 1 calc R . .
C71 C 0.3868(6) 0.7653(8) 0.5775(4) 0.134(3) Uani 1 1 d U . .
H71A H 0.3996 0.7925 0.5500 0.202 Uiso 1 1 calc R . .
H71B H 0.4280 0.7571 0.5951 0.202 Uiso 1 1 calc R . .
H71C H 0.3546 0.8055 0.5925 0.202 Uiso 1 1 calc R . .
C77 C 0.3693(8) 0.2526(12) 0.5117(5) 0.207(7) Uiso 1 1 d . . .
H77A H 0.3893 0.1961 0.5229 0.310 Uiso 1 1 calc R . .
H77B H 0.3233 0.2608 0.5238 0.310 Uiso 1 1 calc R . .
H77C H 0.3983 0.3042 0.5198 0.310 Uiso 1 1 calc R . .
N5 N 0.7148(6) 0.7252(6) 0.6913(4) 0.165(4) Uiso 1 1 d D . .
O25 O 0.7617(5) 0.7120(7) 0.7608(3) 0.170(3) Uiso 1 1 d . . .
C74 C -0.1078(4) 0.3165(9) 0.3003(4) 0.133(3) Uani 1 1 d DU . .
H74A H -0.1260 0.3645 0.3190 0.200 Uiso 1 1 calc R . .
H74B H -0.1315 0.2591 0.3064 0.200 Uiso 1 1 calc R . .
H74C H -0.1152 0.3334 0.2703 0.200 Uiso 1 1 calc R . .
C82 C 0.7314(8) 0.6792(12) 0.7298(5) 0.172(6) Uiso 1 1 d . . .
C75 C -0.0125(6) 0.2073(6) 0.3095(4) 0.153(3) Uani 1 1 d DU . .
H75A H -0.0008 0.1871 0.2804 0.230 Uiso 1 1 calc R . .
H75B H -0.0505 0.1706 0.3205 0.230 Uiso 1 1 calc R . .
H75C H 0.0275 0.2001 0.3282 0.230 Uiso 1 1 calc R . .
C83 C 0.7295(10) 0.8234(7) 0.6807(6) 0.234(8) Uiso 1 1 d D . .
C84 C 0.6910(10) 0.6802(15) 0.6504(7) 0.237(9) Uiso 1 1 d . . .
O26 O 0.4486(13) 0.7903(19) 0.7026(8) 0.253(8) Uiso 0.558(12) 1 d P A 1
O26A O 0.5262(17) 0.761(2) 0.6683(10) 0.253(8) Uiso 0.442(12) 1 d P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb2 4.0021(3) . ?
Yb1 O4 2.975(4) . ?
Yb1 O13 2.278(3) . ?
Yb1 O5 2.353(3) . ?
Yb1 O11 2.372(4) . ?
Yb1 O22 2.356(4) . ?
Yb1 O10 2.420(3) . ?
Yb1 O1 2.300(3) . ?
Yb1 C13 3.028(5) . ?
Yb1 O20 2.322(4) . ?
Yb1 C36 2.759(5) . ?
Yb1 O17 2.319(3) 4_455 ?
Yb2 O4 2.209(3) . ?
Yb2 O13 2.726(4) . ?
Yb2 O8 2.270(4) . ?
Yb2 O14 2.347(3) . ?
Yb2 O21 2.340(4) . ?
Yb2 H2A 2.7536 . ?
Yb2 H2B 2.7580 . ?
Yb2 C47 2.905(5) . ?
Yb2 O2 2.277(3) . ?
Yb2 O19 2.280(4) . ?
Yb2 O16 2.276(3) 4_455 ?
O4 C13 1.265(6) . ?
O6 H6 0.8200 . ?
O6 C23 1.371(6) . ?
O13 C47 1.265(6) . ?
O5 C13 1.250(6) . ?
O3 H3 0.8200 . ?
O3 C11 1.381(6) . ?
O8 C24 1.275(7) . ?
C9 C10 1.442(8) . ?
C9 C4 1.423(7) . ?
C9 C8 1.435(7) . ?
C22 C12 1.500(7) 4_465 ?
C22 C23 1.390(7) . ?
C22 C21 1.430(7) . ?
O11 C36 1.287(6) . ?
O14 C47 1.273(7) . ?
O22 H22A 0.9016 . ?
O22 H22B 0.9033 . ?
C12 C22 1.500(7) 4_565 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C10 1.511(7) . ?
C14 C23 1.426(7) . ?
C14 C13 1.492(7) . ?
C14 C15 1.375(7) . ?
O21 H2A 0.8623 . ?
O21 H2B 0.8622 . ?
O10 C36 1.241(6) . ?
C1 C2 1.489(6) . ?
C1 O1 1.242(6) . ?
C1 O2 1.290(6) . ?
C2 C11 1.433(7) . ?
C2 C3 1.372(7) . ?
C10 C11 1.380(7) . ?
C47 C48 1.487(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.414(7) . ?
O20 C73 1.187(7) . ?
C36 C37 1.493(7) . ?
C56 C55 1.420(7) . ?
C56 C58 1.538(5) . ?
C56 C57 1.389(7) . ?
O18 H18 0.8200 . ?
O18 C69 1.364(5) . ?
O9 H9 0.8200 . ?
O9 C34 1.372(6) . ?
O15 H15 0.8200 . ?
O15 C57 1.351(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.394(7) . ?
C61 C60 1.388(6) . ?
O12 H12 0.8200 . ?
O12 C46 1.347(6) . ?
C37 C38 1.368(7) . ?
C37 C46 1.444(7) . ?
C67 C68 1.425(7) . ?
C67 C62 1.421(7) . ?
C67 C66 1.425(7) . ?
C4 C5 1.406(7) . ?
C55 C50 1.420(7) . ?
C55 C54 1.434(6) . ?
C68 C58 1.553(6) . ?
C68 C69 1.359(6) . ?
C62 C63 1.425(7) . ?
C64 H64 0.9300 . ?
C64 C63 1.338(8) . ?
C64 C65 1.407(10) . ?
C15 H15A 0.9300 . ?
C15 C16 1.368(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.368(9) . ?
C48 C49 1.367(8) . ?
C48 C57 1.422(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.426(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(7) . ?
C50 C51 1.457(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.321(9) . ?
C33 C32 1.397(7) . ?
C33 C34 1.415(7) . ?
C33 C35 1.501(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(9) . ?
C46 C45 1.372(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.386(9) . ?
C25 C24 1.499(6) . ?
C25 C34 1.415(8) . ?
C25 C26 1.373(7) . ?
O19 C70 1.200(9) . ?
C16 C17 1.427(6) . ?
C16 C21 1.434(7) . ?
C44 C45 1.428(7) . ?
C44 C39 1.429(7) . ?
C44 C43 1.421(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.390(9) . ?
C52 C51 1.333(9) . ?
O7 C24 1.209(8) . ?
C63 H63 0.9300 . ?
C6 H6A 0.9300 . ?
C6 C7 1.418(10) . ?
C32 C31 1.451(8) . ?
C32 C27 1.428(8) . ?
C53 H53 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(10) . ?
C21 C20 1.442(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(8) . ?
C51 H51 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.350(8) . ?
C45 C35 1.532(7) 3_554 ?
C69 C60 1.404(6) . ?
C7 H7 0.9300 . ?
C65 H65 0.9300 . ?
C39 C40 1.389(8) . ?
C27 C28 1.423(8) . ?
C59 C60 1.499(5) . ?
C59 O17 1.251(6) . ?
C59 O16 1.275(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.358(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.327(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(11) . ?
C30 H30 0.9300 . ?
C41 H41 0.9300 . ?
C18 H18A 0.9300 . ?
O17 Yb1 2.319(3) 4 ?
O16 Yb2 2.276(3) 4 ?
O24 C79 1.093(9) . ?
C35 C45 1.532(7) 3_545 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N4 C79 1.366(6) . ?
N4 C80 1.490(7) . ?
N4 C81 1.391(7) . ?
N3 C78 1.416(7) . ?
N3 C76 1.250(11) . ?
N3 C77 1.425(16) . ?
N1 C70 1.272(10) . ?
N1 C72 1.443(13) . ?
N1 C71 1.436(12) . ?
C70 H70 0.9300 . ?
O23 C76 1.229(11) . ?
C79 H79 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C76 H76 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C73 H73 0.9300 . ?
C73 N2 1.276(9) . ?
N2 C74 1.452(7) . ?
N2 C75 1.465(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
N5 C82 1.386(17) . ?
N5 C83 1.476(9) . ?
N5 C84 1.48(2) . ?
O25 C82 1.207(17) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Yb1 Yb2 32.93(7) . . ?
O4 Yb1 C13 24.31(11) . . ?
O13 Yb1 Yb2 40.93(9) . . ?
O13 Yb1 O4 73.85(11) . . ?
O13 Yb1 O5 120.64(12) . . ?
O13 Yb1 O11 101.04(12) . . ?
O13 Yb1 O22 74.17(13) . . ?
O13 Yb1 O10 140.32(12) . . ?
O13 Yb1 O1 71.32(12) . . ?
O13 Yb1 C13 98.04(12) . . ?
O13 Yb1 O20 142.72(13) . . ?
O13 Yb1 C36 121.94(13) . . ?
O13 Yb1 O17 77.36(12) . 4_455 ?
O5 Yb1 Yb2 79.72(9) . . ?
O5 Yb1 O4 46.79(11) . . ?
O5 Yb1 O11 127.15(12) . . ?
O5 Yb1 O22 145.38(14) . . ?
O5 Yb1 O10 72.84(12) . . ?
O5 Yb1 C13 22.74(12) . . ?
O5 Yb1 C36 99.41(14) . . ?
O11 Yb1 Yb2 132.65(9) . . ?
O11 Yb1 O4 147.02(12) . . ?
O11 Yb1 O10 54.35(12) . . ?
O11 Yb1 C13 143.62(13) . . ?
O11 Yb1 C36 27.75(13) . . ?
O22 Yb1 Yb2 108.42(9) . . ?
O22 Yb1 O4 133.26(11) . . ?
O22 Yb1 O11 72.55(13) . . ?
O22 Yb1 O10 117.43(12) . . ?
O22 Yb1 C13 143.06(13) . . ?
O22 Yb1 C36 96.57(14) . . ?
O10 Yb1 Yb2 130.84(9) . . ?
O10 Yb1 O4 108.99(11) . . ?
O10 Yb1 C13 91.91(12) . . ?
O10 Yb1 C36 26.70(13) . . ?
O1 Yb1 Yb2 64.07(8) . . ?
O1 Yb1 O4 68.38(11) . . ?
O1 Yb1 O5 84.81(13) . . ?
O1 Yb1 O11 79.05(13) . . ?
O1 Yb1 O22 129.42(13) . . ?
O1 Yb1 O10 73.38(12) . . ?
O1 Yb1 C13 78.16(12) . . ?
O1 Yb1 O20 145.91(13) . . ?
O1 Yb1 C36 72.71(13) . . ?
O1 Yb1 O17 129.28(12) . 4_455 ?
C13 Yb1 Yb2 57.17(9) . . ?
O20 Yb1 Yb2 137.88(9) . . ?
O20 Yb1 O4 115.03(11) . . ?
O20 Yb1 O5 77.13(13) . . ?
O20 Yb1 O11 89.09(13) . . ?
O20 Yb1 O22 74.97(14) . . ?
O20 Yb1 O10 73.75(13) . . ?
O20 Yb1 C13 94.17(13) . . ?
O20 Yb1 C36 81.93(14) . . ?
C36 Yb1 Yb2 136.70(11) . . ?
C36 Yb1 O4 129.32(13) . . ?
C36 Yb1 C13 117.11(14) . . ?
O17 Yb1 Yb2 66.04(8) 4_455 . ?
O17 Yb1 O4 65.11(10) 4_455 . ?
O17 Yb1 O5 78.03(12) 4_455 . ?
O17 Yb1 O11 146.85(13) 4_455 . ?
O17 Yb1 O22 75.28(12) 4_455 . ?
O17 Yb1 O10 141.04(12) 4_455 . ?
O17 Yb1 C13 67.79(12) 4_455 . ?
O17 Yb1 O20 74.99(12) 4_455 . ?
O17 Yb1 C36 156.79(13) 4_455 . ?
Yb1 Yb2 H2A 100.2 . . ?
Yb1 Yb2 H2B 123.8 . . ?
O4 Yb2 Yb1 47.06(10) . . ?
O4 Yb2 O13 80.26(12) . . ?
O4 Yb2 O8 104.47(15) . . ?
O4 Yb2 O14 130.34(13) . . ?
O4 Yb2 O21 78.74(13) . . ?
O4 Yb2 H2A 63.3 . . ?
O4 Yb2 H2B 92.7 . . ?
O4 Yb2 C47 105.93(14) . . ?
O4 Yb2 O2 82.60(13) . . ?
O4 Yb2 O19 153.41(16) . . ?
O4 Yb2 O16 76.05(12) . 4_455 ?
O13 Yb2 Yb1 33.20(7) . . ?
O13 Yb2 H2A 125.5 . . ?
O13 Yb2 H2B 136.0 . . ?
O13 Yb2 C47 25.72(12) . . ?
O8 Yb2 Yb1 136.23(10) . . ?
O8 Yb2 O13 141.31(12) . . ?
O8 Yb2 O14 110.90(14) . . ?
O8 Yb2 O21 76.96(13) . . ?
O8 Yb2 H2A 88.8 . . ?
O8 Yb2 H2B 82.6 . . ?
O8 Yb2 C47 131.92(14) . . ?
O8 Yb2 O2 149.51(13) . . ?
O8 Yb2 O19 76.93(16) . . ?
O8 Yb2 O16 73.38(12) . 4_455 ?
O14 Yb2 Yb1 83.49(9) . . ?
O14 Yb2 O13 50.40(11) . . ?
O14 Yb2 H2A 147.5 . . ?
O14 Yb2 H2B 124.9 . . ?
O14 Yb2 C47 25.31(13) . . ?
O21 Yb2 Yb1 117.37(9) . . ?
O21 Yb2 O13 140.30(12) . . ?
O21 Yb2 O14 141.95(14) . . ?
O21 Yb2 H2A 17.1 . . ?
O21 Yb2 H2B 17.1 . . ?
O21 Yb2 C47 145.23(13) . . ?
H2A Yb2 H2B 29.5 . . ?
C47 Yb2 Yb1 58.88(10) . . ?
C47 Yb2 H2A 138.3 . . ?
C47 Yb2 H2B 131.5 . . ?
O2 Yb2 Yb1 69.72(8) . . ?
O2 Yb2 O13 68.71(11) . . ?
O2 Yb2 O14 84.00(13) . . ?
O2 Yb2 O21 75.44(13) . . ?
O2 Yb2 H2A 67.6 . . ?
O2 Yb2 H2B 67.3 . . ?
O2 Yb2 C47 71.18(13) . . ?
O2 Yb2 O19 83.92(15) . . ?
O19 Yb2 Yb1 144.73(12) . . ?
O19 Yb2 O13 115.67(13) . . ?
O19 Yb2 O14 70.46(15) . . ?
O19 Yb2 O21 75.73(16) . . ?
O19 Yb2 H2A 90.3 . . ?
O19 Yb2 H2B 60.9 . . ?
O19 Yb2 C47 91.16(15) . . ?
O16 Yb2 Yb1 67.99(8) 4_455 . ?
O16 Yb2 O13 70.63(11) 4_455 . ?
O16 Yb2 O14 81.85(13) 4_455 . ?
O16 Yb2 O21 134.32(13) 4_455 . ?
O16 Yb2 H2A 129.7 4_455 . ?
O16 Yb2 H2B 149.6 4_455 . ?
O16 Yb2 C47 78.90(12) 4_455 . ?
O16 Yb2 O2 136.55(11) 4_455 . ?
O16 Yb2 O19 128.20(15) 4_455 . ?
Yb2 O4 Yb1 100.01(12) . . ?
C13 O4 Yb1 80.2(3) . . ?
C13 O4 Yb2 174.8(3) . . ?
C23 O6 H6 109.5 . . ?
Yb1 O13 Yb2 105.87(12) . . ?
C47 O13 Yb1 168.3(4) . . ?
C47 O13 Yb2 85.1(3) . . ?
C13 O5 Yb1 110.5(3) . . ?
C11 O3 H3 109.5 . . ?
C24 O8 Yb2 138.9(4) . . ?
C4 C9 C10 120.4(4) . . ?
C4 C9 C8 116.2(5) . . ?
C8 C9 C10 123.3(5) . . ?
C23 C22 C12 119.7(5) . 4_465 ?
C23 C22 C21 117.1(5) . . ?
C21 C22 C12 122.7(5) . 4_465 ?
C36 O11 Yb1 93.1(3) . . ?
C47 O14 Yb2 102.7(3) . . ?
Yb1 O22 H22A 111.6 . . ?
Yb1 O22 H22B 112.2 . . ?
H22A O22 H22B 106.8 . . ?
C22 C12 H12A 107.6 4_565 . ?
C22 C12 H12B 107.6 4_565 . ?
C22 C12 C10 118.8(4) 4_565 . ?
H12A C12 H12B 107.0 . . ?
C10 C12 H12A 107.6 . . ?
C10 C12 H12B 107.6 . . ?
C23 C14 C13 121.2(4) . . ?
C15 C14 C23 118.1(5) . . ?
C15 C14 C13 120.6(5) . . ?
Yb2 O21 H2A 109.7 . . ?
Yb2 O21 H2B 110.1 . . ?
H2A O21 H2B 108.8 . . ?
O6 C23 C22 116.9(4) . . ?
O6 C23 C14 120.5(4) . . ?
C22 C23 C14 122.6(5) . . ?
C36 O10 Yb1 92.1(3) . . ?
O1 C1 C2 118.2(4) . . ?
O1 C1 O2 123.7(4) . . ?
O2 C1 C2 118.1(4) . . ?
C11 C2 C1 122.2(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C11 119.3(4) . . ?
C9 C10 C12 123.0(4) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C12 119.1(5) . . ?
C1 O1 Yb1 144.6(3) . . ?
O4 C13 Yb1 75.5(3) . . ?
O4 C13 C14 118.3(4) . . ?
O5 C13 Yb1 46.7(2) . . ?
O5 C13 O4 121.3(4) . . ?
O5 C13 C14 120.4(4) . . ?
C14 C13 Yb1 161.7(3) . . ?
O13 C47 Yb2 69.2(3) . . ?
O13 C47 O14 119.0(4) . . ?
O13 C47 C48 121.0(5) . . ?
O14 C47 Yb2 52.0(2) . . ?
O14 C47 C48 119.9(4) . . ?
C48 C47 Yb2 159.3(3) . . ?
O3 C11 C2 121.1(4) . . ?
O3 C11 C10 116.6(4) . . ?
C10 C11 C2 122.3(5) . . ?
C1 O2 Yb2 135.0(3) . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.1(5) . . ?
C4 C3 H3A 119.5 . . ?
C73 O20 Yb1 130.0(5) . . ?
O11 C36 Yb1 59.1(3) . . ?
O11 C36 C37 119.3(4) . . ?
O10 C36 Yb1 61.2(3) . . ?
O10 C36 O11 120.0(5) . . ?
O10 C36 C37 120.6(4) . . ?
C37 C36 Yb1 171.6(4) . . ?
C55 C56 C58 120.8(4) . . ?
C57 C56 C55 118.5(4) . . ?
C57 C56 C58 120.3(4) . . ?
C69 O18 H18 109.5 . . ?
C34 O9 H9 109.5 . . ?
C57 O15 H15 109.5 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121.2(4) . . ?
C60 C61 H61 119.4 . . ?
C46 O12 H12 109.5 . . ?
C38 C37 C36 118.3(4) . . ?
C38 C37 C46 119.7(5) . . ?
C46 C37 C36 122.0(4) . . ?
C68 C67 C66 123.9(5) . . ?
C62 C67 C68 117.8(4) . . ?
C62 C67 C66 118.3(5) . . ?
C3 C4 C9 119.2(5) . . ?
C5 C4 C9 121.6(5) . . ?
C5 C4 C3 119.1(5) . . ?
C56 C55 C54 123.5(5) . . ?
C50 C55 C56 119.1(4) . . ?
C50 C55 C54 117.4(5) . . ?
C67 C68 C58 120.8(4) . . ?
C69 C68 C67 120.2(4) . . ?
C69 C68 C58 118.9(4) . . ?
C61 C62 C67 120.2(4) . . ?
C61 C62 C63 121.0(5) . . ?
C67 C62 C63 118.8(5) . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.1(6) . . ?
C65 C64 H64 120.4 . . ?
C14 C15 H15A 118.7 . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15A 118.7 . . ?
C67 C66 H66 120.1 . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 H66 120.1 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 C57 119.4(5) . . ?
C57 C48 C47 121.2(5) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C55 C50 C51 119.1(5) . . ?
C49 C50 C55 120.6(5) . . ?
C49 C50 C51 120.3(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.3 . . ?
C32 C33 C34 116.9(5) . . ?
C32 C33 C35 123.3(5) . . ?
C34 C33 C35 119.7(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
O12 C46 C37 118.4(4) . . ?
O12 C46 C45 120.4(5) . . ?
C45 C46 C37 121.2(5) . . ?
C56 C58 C68 115.8(4) . . ?
C56 C58 H58A 108.3 . . ?
C56 C58 H58B 108.3 . . ?
C68 C58 H58A 108.3 . . ?
C68 C58 H58B 108.4 . . ?
H58A C58 H58B 107.4 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.1(5) . . ?
C53 C54 H54 119.9 . . ?
C34 C25 C24 123.9(5) . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 C34 117.9(5) . . ?
C70 O19 Yb2 145.5(5) . . ?
C15 C16 C17 121.8(6) . . ?
C15 C16 C21 119.1(4) . . ?
C17 C16 C21 119.0(5) . . ?
C45 C44 C39 120.2(4) . . ?
C43 C44 C45 123.4(5) . . ?
C43 C44 C39 116.3(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(6) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 122.0(5) . . ?
C64 C63 H63 119.0 . . ?
C56 C57 C48 121.4(5) . . ?
O15 C57 C56 117.6(4) . . ?
O15 C57 C48 121.0(4) . . ?
O8 C24 C25 115.3(5) . . ?
O7 C24 O8 124.2(5) . . ?
O7 C24 C25 120.5(5) . . ?
C5 C6 H6A 119.8 . . ?
C5 C6 C7 120.3(6) . . ?
C7 C6 H6A 119.8 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 C27 122.1(5) . . ?
C27 C32 C31 116.5(5) . . ?
C54 C53 C52 122.1(6) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.3 . . ?
C22 C21 C16 120.3(4) . . ?
C22 C21 C20 123.3(5) . . ?
C16 C21 C20 116.4(5) . . ?
O9 C34 C33 117.7(5) . . ?
O9 C34 C25 120.0(4) . . ?
C25 C34 C33 122.3(5) . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.2(5) . . ?
C27 C26 H26 118.4 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.5(6) . . ?
C52 C51 H51 119.2 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 119.9 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 C35 120.3(5) . 3_554 ?
C44 C45 C35 120.8(4) . 3_554 ?
O18 C69 C60 120.4(4) . . ?
C68 C69 O18 117.2(4) . . ?
C68 C69 C60 122.4(4) . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 121.9(6) . . ?
C66 C65 H65 119.0 . . ?
C38 C39 C44 118.8(5) . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 C44 120.5(5) . . ?
C26 C27 C32 117.4(5) . . ?
C26 C27 C28 122.6(6) . . ?
C28 C27 C32 120.0(5) . . ?
O17 C59 C60 117.5(4) . . ?
O17 C59 O16 125.0(4) . . ?
O16 C59 C60 117.5(4) . . ?
C61 C60 C69 118.1(4) . . ?
C61 C60 C59 118.6(4) . . ?
C69 C60 C59 123.2(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(7) . . ?
C29 C28 H28 119.2 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(6) . . ?
C42 C43 H43 119.7 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.3(6) . . ?
C30 C29 H29 120.9 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.7(7) . . ?
C19 C20 H20 119.1 . . ?
C43 C42 H42 118.7 . . ?
C43 C42 C41 122.6(6) . . ?
C41 C42 H42 118.7 . . ?
C20 C19 H19 118.7 . . ?
C20 C19 C18 122.7(7) . . ?
C18 C19 H19 118.7 . . ?
C31 C30 C29 123.5(6) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(6) . . ?
C42 C41 H41 120.5 . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C59 O17 Yb1 140.0(3) . 4 ?
C59 O16 Yb2 137.4(3) . 4 ?
C33 C35 C45 115.5(5) . 3_545 ?
C33 C35 H35A 108.4 . . ?
C33 C35 H35B 108.4 . . ?
C45 C35 H35A 108.4 3_545 . ?
C45 C35 H35B 108.4 3_545 . ?
H35A C35 H35B 107.5 . . ?
C79 N4 C80 111.8(5) . . ?
C79 N4 C81 123.8(7) . . ?
C81 N4 C80 124.4(7) . . ?
C78 N3 C77 103.9(8) . . ?
C76 N3 C78 133.4(8) . . ?
C76 N3 C77 122.6(9) . . ?
C70 N1 C72 117.9(8) . . ?
C70 N1 C71 125.0(9) . . ?
C71 N1 C72 117.0(8) . . ?
O19 C70 N1 128.6(9) . . ?
O19 C70 H70 115.7 . . ?
N1 C70 H70 115.7 . . ?
O24 C79 N4 133.6(8) . . ?
O24 C79 H79 113.2 . . ?
N4 C79 H79 113.2 . . ?
N3 C78 H78A 109.5 . . ?
N3 C78 H78B 109.5 . . ?
N3 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N4 C80 H80A 109.5 . . ?
N4 C80 H80B 109.5 . . ?
N4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N3 C76 H76 116.8 . . ?
O23 C76 N3 126.4(10) . . ?
O23 C76 H76 116.8 . . ?
N4 C81 H81A 109.6 . . ?
N4 C81 H81B 109.4 . . ?
N4 C81 H81C 109.4 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O20 C73 H73 114.9 . . ?
O20 C73 N2 130.2(8) . . ?
N2 C73 H73 114.9 . . ?
C73 N2 C74 127.0(8) . . ?
C73 N2 C75 118.5(7) . . ?
C74 N2 C75 112.1(8) . . ?
N1 C72 H72A 109.5 . . ?
N1 C72 H72B 109.5 . . ?
N1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N3 C77 H77A 109.4 . . ?
N3 C77 H77B 109.5 . . ?
N3 C77 H77C 109.4 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 N5 C83 126.9(13) . . ?
C82 N5 C84 125.3(13) . . ?
C83 N5 C84 107.0(13) . . ?
N2 C74 H74A 109.6 . . ?
N2 C74 H74B 109.4 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O25 C82 N5 126.1(15) . . ?
N2 C75 H75A 109.5 . . ?
N2 C75 H75B 109.5 . . ?
N2 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?


