# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_lxb-1829-sr
_database_code_depnum_ccdc_archive 'CCDC 1426669'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        complex-Pr
_chemical_formula_moiety         'C36 H34 O11 Pr, H2 O'
_chemical_formula_sum            'C36 H36 O12 Pr'
_chemical_formula_weight         801.56
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   43.7247(5)
_cell_length_b                   12.93615(17)
_cell_length_c                   8.49651(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3334(12)
_cell_angle_gamma                90.00
_cell_volume                     4792.13(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17851
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.57
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7861
_reflns_number_total             8580
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.987
_refine_diff_density_min         -2.535
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0880P)²+25.0470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1866
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Pr2-O4WB
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4WB) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4WB) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(O4WB) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O4WB) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
4. Others
 Sof(O4WB)=Sof(H4WC)=Sof(H4WD)=0.5*(1-FVAR(2))
 Sof(O4WA)=Sof(H4WA)=Sof(H4WB)=0.5*FVAR(2)
 Fixed Sof: H2WA(0.5) H2WB(0.5)
5.a Free rotating group:
 O5W(H5WA,H5WB)
5.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4WA(H4WA,H4WB), O4WB(H4WC,
 H4WD)
5.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C6(H6), C3(H3), C5(H5), C32(H32), C34(H34), C2(H2), C22(H22),
 C35(H35), C15(H15), C19(H19), C9(H9), C29(H29), C30(H30), C12(H12), C8(H8)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pr1 Pr 0.0000 1.00530(3) 0.7500 0.02733(15) Uani 1 d . . 2 S T P
Pr2 Pr 0.5000 0.53222(7) -0.2500 0.0729(3) Uani 1 d . . 2 DS T P
O3 O 0.44640(10) 0.5885(5) -0.2053(6) 0.0696(17) Uani 1 d A . 1 . . .
O2 O 0.02794(8) 1.0434(4) 1.0024(4) 0.0365(9) Uani 1 d . . 1 . . .
O1 O 0.05478(9) 0.9439(4) 0.7288(5) 0.0427(10) Uani 1 d . . 1 . . .
O4 O 0.46954(11) 0.5201(5) 0.0054(7) 0.0718(18) Uani 1 d . . 1 . . .
O5 O 0.25330(8) 1.1198(3) 0.3568(5) 0.0343(8) Uani 1 d . . 1 . . .
O8 O 0.24718(8) 0.3440(3) 0.2155(5) 0.0340(9) Uani 1 d . . 1 . . .
O7 O 0.19737(9) 0.3884(3) 0.3414(5) 0.0400(10) Uani 1 d . . 1 . . .
O1W O 0.02780(11) 1.1630(4) 0.6723(6) 0.0557(12) Uani 1 d . . 1 . . .
H1WA H 0.0150 1.2092 0.6288 0.083 Uiso 1 d . . 1 GR . .
H1WB H 0.0412 1.1474 0.6034 0.083 Uiso 1 d . . 1 GR . .
O6 O 0.30461(9) 1.0751(3) 0.2446(6) 0.0437(10) Uani 1 d . . 1 . . .
C25 C 0.22501(12) 1.1474(5) 0.4214(7) 0.0373(13) Uani 1 d . . 1 . . .
H25A H 0.2077 1.1269 0.3478 0.056 Uiso 1 calc . . 1 GR . .
H25B H 0.2244 1.2223 0.4381 0.056 Uiso 1 calc . . 1 GR . .
H25C H 0.2235 1.1118 0.5224 0.056 Uiso 1 calc . . 1 GR . .
C23 C 0.16967(14) 0.4093(5) 0.4159(9) 0.0497(16) Uani 1 d . . 1 . . .
H23A H 0.1562 0.4529 0.3466 0.075 Uiso 1 calc . . 1 GR . .
H23B H 0.1747 0.4452 0.5161 0.075 Uiso 1 calc . . 1 GR . .
H23C H 0.1593 0.3440 0.4359 0.075 Uiso 1 calc . . 1 GR . .
C24 C 0.27425(12) 0.3167(4) 0.1416(7) 0.0325(12) Uani 1 d . . 1 . . .
H24A H 0.2735 0.3470 0.0357 0.049 Uiso 1 calc . . 1 GR . .
H24B H 0.2756 0.2413 0.1336 0.049 Uiso 1 calc . . 1 GR . .
H24C H 0.2923 0.3430 0.2047 0.049 Uiso 1 calc . . 1 GR . .
C4 C 0.13490(11) 0.8495(4) 0.5052(6) 0.0315(11) Uani 1 d . . 1 . . .
C1 C 0.05364(11) 0.9363(5) 0.5823(6) 0.0313(12) Uani 1 d . . 1 . . .
C33 C 0.31476(11) 0.7209(4) 0.0035(7) 0.0304(11) Uani 1 d . . 1 . . .
H33 H 0.3004 0.7639 -0.0551 0.037 Uiso 1 calc . . 1 R . .
C6 C 0.18609(12) 0.7798(5) 0.5487(7) 0.0385(13) Uani 1 d . . 1 . . .
H6 H 0.2019 0.7531 0.6203 0.046 Uiso 1 calc . . 1 R . .
C3 C 0.10659(12) 0.8810(5) 0.5723(7) 0.0341(12) Uani 1 d . . 1 . . .
H3 H 0.1075 0.8862 0.6841 0.041 Uiso 1 calc . . 1 R . .
C5 C 0.15881(12) 0.8113(5) 0.6046(7) 0.0403(14) Uani 1 d . . 1 . . .
H5 H 0.1563 0.8066 0.7145 0.048 Uiso 1 calc . . 1 R . .
C32 C 0.34262(12) 0.6977(5) -0.0573(7) 0.0369(12) Uani 1 d A . 1 . . .
H32 H 0.3470 0.7252 -0.1569 0.044 Uiso 1 calc . . 1 R . .
C34 C 0.39346(13) 0.6159(5) -0.0450(8) 0.0427(14) Uani 1 d A . 1 . . .
H34 H 0.3950 0.6409 -0.1492 0.051 Uiso 1 calc . . 1 R . .
C26 C 0.33146(15) 1.0562(6) 0.1657(10) 0.0546(18) Uani 1 d . . 1 . . .
H26A H 0.3258 1.0244 0.0628 0.082 Uiso 1 calc . . 1 GR . .
H26B H 0.3450 1.0094 0.2292 0.082 Uiso 1 calc . . 1 GR . .
H26C H 0.3421 1.1216 0.1503 0.082 Uiso 1 calc . . 1 GR . .
C2 C 0.07991(12) 0.9032(5) 0.4976(7) 0.0394(14) Uani 1 d . . 1 . . .
H2 H 0.0776 0.8975 0.3858 0.047 Uiso 1 calc . . 1 R . .
C22 C 0.23657(11) 0.9412(4) 0.3491(6) 0.0276(10) Uani 1 d . . 1 . . .
H22 H 0.2175 0.9587 0.3888 0.033 Uiso 1 calc . . 1 R . .
C35 C 0.41758(13) 0.5682(6) 0.0203(8) 0.0517(17) Uani 1 d . . 1 . . .
H35 H 0.4172 0.5397 0.1231 0.062 Uiso 1 calc A . 1 R . .
C7 C 0.19078(11) 0.7863(4) 0.3922(7) 0.0304(11) Uani 1 d . . 1 . . .
C20 C 0.28599(13) 0.9918(4) 0.2639(7) 0.0358(13) Uani 1 d . . 1 . . .
C16 C 0.25639(10) 0.6289(4) 0.2364(6) 0.0245(10) Uani 1 d A . 1 . . .
C15 C 0.26242(11) 0.5230(4) 0.2028(6) 0.0263(11) Uani 1 d . . 1 . . .
H15 H 0.2806 0.5053 0.1545 0.032 Uiso 1 calc . . 1 R . .
C28 C 0.30759(10) 0.6819(4) 0.1488(6) 0.0267(10) Uani 1 d A . 1 . . .
C31 C 0.36414(11) 0.6354(4) 0.0245(7) 0.0344(12) Uani 1 d . . 1 . . .
O5W O 0.07765(18) 0.8255(7) -0.0003(8) 0.096(2) Uani 1 d . . 1 . . .
H5WA H 0.0845 0.7645 0.0142 0.143 Uiso 1 d . . 1 G . .
H5WB H 0.0837 0.8495 -0.0856 0.143 Uiso 1 d . . 1 G . .
C19 C 0.29276(11) 0.8925(4) 0.2329(6) 0.0296(11) Uani 1 d . . 1 . . .
H19 H 0.3124 0.8764 0.1981 0.035 Uiso 1 calc . . 1 R . .
C9 C 0.13897(13) 0.8521(6) 0.3449(7) 0.0509(18) Uani 1 d . . 1 . . .
H9 H 0.1227 0.8747 0.2724 0.061 Uiso 1 calc . . 1 R . .
C29 C 0.32938(12) 0.6171(5) 0.2299(7) 0.0374(13) Uani 1 d . . 1 . . .
H29 H 0.3250 0.5883 0.3286 0.045 Uiso 1 calc A . 1 R . .
C36 C 0.44591(13) 0.5588(6) -0.0684(9) 0.0476(16) Uani 1 d A . 1 . . .
C18 C 0.27134(11) 0.8111(4) 0.2509(6) 0.0262(10) Uani 1 d A . 1 . . .
C13 C 0.21449(12) 0.4721(4) 0.3098(7) 0.0301(11) Uani 1 d . . 1 . . .
C27 C 0.24259(11) 0.8359(4) 0.3143(6) 0.0283(11) Uani 1 d . . 1 . . .
C21 C 0.25711(12) 1.0177(4) 0.3277(7) 0.0310(12) Uani 1 d . . 1 . . .
C30 C 0.35687(12) 0.5946(5) 0.1691(7) 0.0409(14) Uani 1 d A . 1 . . .
H30 H 0.3711 0.5507 0.2263 0.049 Uiso 1 calc . . 1 R . .
C12 C 0.20714(11) 0.5719(4) 0.3321(6) 0.0265(10) Uani 1 d . . 1 . . .
H12 H 0.1878 0.5880 0.3702 0.032 Uiso 1 calc . . 1 R . .
C10 C 0.22096(10) 0.7581(4) 0.3322(6) 0.0255(10) Uani 1 d . . 1 . . .
C11 C 0.22760(11) 0.6546(4) 0.2998(6) 0.0271(10) Uani 1 d . . 1 . . .
C14 C 0.24264(11) 0.4470(4) 0.2384(6) 0.0284(11) Uani 1 d . . 1 . . .
C8 C 0.16654(13) 0.8218(6) 0.2905(7) 0.0477(17) Uani 1 d . . 1 . . .
H8 H 0.1691 0.8253 0.1806 0.057 Uiso 1 calc . . 1 R . .
C17 C 0.27804(11) 0.7079(4) 0.2142(6) 0.0271(10) Uani 1 d . . 1 . . .
O2W O 0.0000 0.8167(7) 0.7500 0.082(3) Uani 1 d . . 2 S T P
H2WA H -0.0019 0.7774 0.8331 0.122 Uiso 0.50 d . . 1 GR . .
H2WB H 0.0019 0.7774 0.6669 0.122 Uiso 0.50 d . . 1 GR . .
O3W O 0.5063(2) 0.6970(7) -0.0992(15) 0.145(4) Uani 1 d A . 1 . . .
H3WA H 0.5048 0.7509 -0.1634 0.217 Uiso 1 d . . 1 GR . .
H3WB H 0.5244 0.6996 -0.0461 0.217 Uiso 1 d . . 1 GR . .
O4WA O 0.5000 0.3683(18) -0.2500 0.071(9) Uani 0.37(2) d A 1 2 S T P
H4WA H 0.4892 0.3146 -0.1686 0.106 Uiso 0.183(12) d A 1 1 GR . .
H4WB H 0.5108 0.3146 -0.3314 0.106 Uiso 0.183(12) d A 1 1 GR . .
O4WB O 0.5265(4) 0.3676(10) -0.310(2) 0.063(5) Uani 0.317(12) d A 2 1 D U .
H4WC H 0.5455 0.3444 -0.2615 0.094 Uiso 0.317(12) d A 2 1 GR . .
H4WD H 0.5188 0.3178 -0.3848 0.094 Uiso 0.317(12) d A 2 1 GR . .


_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 2.437(3) . ?
Pr1 O2 2.437(3) 2_556 ?
Pr1 O2 2.589(4) 3_577 ?
Pr1 O2 2.589(4) 4_575 ?
Pr1 O1 2.543(4) 2_556 ?
Pr1 O1 2.543(4) . ?
Pr1 O1W 2.489(5) 2_556 ?
Pr1 O1W 2.489(5) . ?
Pr1 C1 2.972(5) . ?
Pr1 C1 2.972(5) 2_556 ?
Pr1 O2W 2.440(9) . ?
Pr2 O3 2.510(5) 2_654 ?
Pr2 O3 2.510(5) . ?
Pr2 O4 2.635(6) . ?
Pr2 O4 2.476(6) 3_665 ?
Pr2 O4 2.476(6) 4_565 ?
Pr2 O4 2.635(6) 2_654 ?
Pr2 C36 2.940(7) . ?
Pr2 O3W 2.491(8) . ?
Pr2 O3W 2.491(8) 2_654 ?
Pr2 O4WA 2.12(2) . ?
Pr2 O4WB 2.495(9) . ?
Pr2 O4WB 2.495(9) 2_654 ?
O3 C36 1.227(9) . ?
O2 Pr1 2.589(4) 3_577 ?
O2 C1 1.295(6) 4_576 ?
O1 C1 1.246(7) . ?
O4 Pr2 2.476(6) 3_665 ?
O4 C36 1.270(8) . ?
O5 C25 1.435(6) . ?
O5 C21 1.356(6) . ?
O8 C24 1.426(6) . ?
O8 C14 1.364(6) . ?
O7 C23 1.434(7) . ?
O7 C13 1.355(6) . ?
O6 C26 1.417(7) . ?
O6 C20 1.367(7) . ?
C4 C3 1.459(7) . ?
C4 C5 1.385(7) . ?
C4 C9 1.388(8) . ?
C1 O2 1.295(6) 4_575 ?
C1 C2 1.465(7) . ?
C33 C32 1.391(7) . ?
C33 C28 1.392(8) . ?
C6 C5 1.378(7) . ?
C6 C7 1.363(8) . ?
C3 C2 1.317(8) . ?
C32 C31 1.386(8) . ?
C34 C35 1.309(9) . ?
C34 C31 1.473(8) . ?
C22 C27 1.424(7) . ?
C22 C21 1.358(8) . ?
C35 C36 1.502(8) . ?
C7 C10 1.495(6) . ?
C7 C8 1.394(8) . ?
C20 C19 1.349(8) . ?
C20 C21 1.450(8) . ?
C16 C15 1.428(7) . ?
C16 C11 1.445(6) . ?
C16 C17 1.415(7) . ?
C15 C14 1.358(7) . ?
C28 C29 1.410(7) . ?
C28 C17 1.483(6) . ?
C31 C30 1.396(9) . ?
C19 C18 1.426(7) . ?
C9 C8 1.380(8) . ?
C29 C30 1.375(8) . ?
C18 C27 1.441(7) . ?
C18 C17 1.406(7) . ?
C13 C12 1.347(7) . ?
C13 C14 1.450(7) . ?
C27 C10 1.397(7) . ?
C12 C11 1.434(7) . ?
C10 C11 1.402(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 O2 156.6(2) . 2_556 ?
O2 Pr1 O2 151.8(2) 4_575 3_577 ?
O2 Pr1 O2 121.89(14) . 4_575 ?
O2 Pr1 O2 121.89(14) 2_556 3_577 ?
O2 Pr1 O2 64.55(13) . 3_577 ?
O2 Pr1 O2 64.55(13) 2_556 4_575 ?
O2 Pr1 O1 114.41(12) 2_556 . ?
O2 Pr1 O1 73.34(13) 2_556 2_556 ?
O2 Pr1 O1 73.34(13) . . ?
O2 Pr1 O1 114.41(12) . 2_556 ?
O2 Pr1 O1W 81.09(16) 2_556 2_556 ?
O2 Pr1 O1W 79.82(16) . 2_556 ?
O2 Pr1 O1W 81.09(16) . . ?
O2 Pr1 O1W 79.82(16) 2_556 . ?
O2 Pr1 C1 138.97(15) 3_577 . ?
O2 Pr1 C1 90.01(13) 2_556 . ?
O2 Pr1 C1 25.77(13) 3_577 2_556 ?
O2 Pr1 C1 96.98(13) . . ?
O2 Pr1 C1 96.98(13) 2_556 2_556 ?
O2 Pr1 C1 25.77(13) 4_575 . ?
O2 Pr1 C1 90.01(13) . 2_556 ?
O2 Pr1 C1 138.97(15) 4_575 2_556 ?
O2 Pr1 O2W 101.68(11) . . ?
O2 Pr1 O2W 101.68(11) 2_556 . ?
O1 Pr1 O2 50.33(12) 2_556 3_577 ?
O1 Pr1 O2 50.33(12) . 4_575 ?
O1 Pr1 O2 119.09(13) 2_556 4_575 ?
O1 Pr1 O2 119.09(13) . 3_577 ?
O1 Pr1 O1 143.6(2) 2_556 . ?
O1 Pr1 C1 136.20(15) 2_556 . ?
O1 Pr1 C1 24.57(13) . . ?
O1 Pr1 C1 136.20(15) . 2_556 ?
O1 Pr1 C1 24.57(13) 2_556 2_556 ?
O1W Pr1 O2 73.39(16) 2_556 3_577 ?
O1W Pr1 O2 133.23(16) . 3_577 ?
O1W Pr1 O2 133.23(16) 2_556 4_575 ?
O1W Pr1 O2 73.39(16) . 4_575 ?
O1W Pr1 O1 75.86(16) . . ?
O1W Pr1 O1 139.15(17) 2_556 . ?
O1W Pr1 O1 75.86(16) 2_556 2_556 ?
O1W Pr1 O1 139.15(16) . 2_556 ?
O1W Pr1 O1W 69.9(2) . 2_556 ?
O1W Pr1 C1 142.39(17) . 2_556 ?
O1W Pr1 C1 72.54(17) 2_556 2_556 ?
O1W Pr1 C1 142.39(17) 2_556 . ?
O1W Pr1 C1 72.54(17) . . ?
C1 Pr1 C1 145.1(2) 2_556 . ?
O2W Pr1 O2 75.91(10) . 4_575 ?
O2W Pr1 O2 75.91(10) . 3_577 ?
O2W Pr1 O1 71.79(11) . 2_556 ?
O2W Pr1 O1 71.79(11) . . ?
O2W Pr1 O1W 145.03(12) . . ?
O2W Pr1 O1W 145.03(12) . 2_556 ?
O2W Pr1 C1 72.53(12) . 2_556 ?
O2W Pr1 C1 72.53(12) . . ?
O3 Pr2 O3 146.3(3) . 2_654 ?
O3 Pr2 O4 49.98(17) . . ?
O3 Pr2 O4 49.98(17) 2_654 2_654 ?
O3 Pr2 O4 132.65(18) 2_654 . ?
O3 Pr2 O4 132.65(18) . 2_654 ?
O3 Pr2 C36 147.43(19) 2_654 . ?
O3 Pr2 C36 24.43(18) . . ?
O4 Pr2 O3 113.66(17) 4_565 2_654 ?
O4 Pr2 O3 75.95(19) 3_665 2_654 ?
O4 Pr2 O3 75.95(19) 4_565 . ?
O4 Pr2 O3 113.66(17) 3_665 . ?
O4 Pr2 O4 148.3(3) 3_665 4_565 ?
O4 Pr2 O4 64.26(17) 3_665 . ?
O4 Pr2 O4 113.68(18) 4_565 . ?
O4 Pr2 O4 113.68(18) 3_665 2_654 ?
O4 Pr2 O4 173.2(3) 2_654 . ?
O4 Pr2 O4 64.26(17) 4_565 2_654 ?
O4 Pr2 C36 89.67(18) 3_665 . ?
O4 Pr2 C36 25.59(18) . . ?
O4 Pr2 C36 156.32(19) 2_654 . ?
O4 Pr2 C36 93.99(18) 4_565 . ?
O4 Pr2 O3W 134.2(3) 4_565 . ?
O4 Pr2 O3W 76.7(4) 4_565 2_654 ?
O4 Pr2 O3W 76.7(4) 3_665 . ?
O4 Pr2 O3W 134.2(3) 3_665 2_654 ?
O4 Pr2 O4WB 79.9(4) 4_565 . ?
O4 Pr2 O4WB 79.9(4) 3_665 2_654 ?
O4 Pr2 O4WB 73.1(4) 4_565 2_654 ?
O4 Pr2 O4WB 73.1(4) 3_665 . ?
O3W Pr2 O3 76.2(2) 2_654 . ?
O3W Pr2 O3 75.1(3) . . ?
O3W Pr2 O3 75.1(3) 2_654 2_654 ?
O3W Pr2 O3 76.2(2) . 2_654 ?
O3W Pr2 O4 115.5(3) 2_654 . ?
O3W Pr2 O4 115.5(3) . 2_654 ?
O3W Pr2 O4 70.8(3) . . ?
O3W Pr2 O4 70.8(3) 2_654 2_654 ?
O3W Pr2 C36 72.1(2) . . ?
O3W Pr2 C36 96.2(3) 2_654 . ?
O3W Pr2 O3W 62.4(6) . 2_654 ?
O3W Pr2 O4WB 143.1(5) . . ?
O3W Pr2 O4WB 131.4(5) . 2_654 ?
O3W Pr2 O4WB 131.4(5) 2_654 . ?
O3W Pr2 O4WB 143.1(5) 2_654 2_654 ?
O4WA Pr2 O3 106.86(16) . . ?
O4WA Pr2 O3 106.86(16) . 2_654 ?
O4WA Pr2 O4 74.14(16) . 4_565 ?
O4WA Pr2 O4 74.14(16) . 3_665 ?
O4WA Pr2 O4 86.59(15) . 2_654 ?
O4WA Pr2 O4 86.59(15) . . ?
O4WA Pr2 C36 96.71(15) . . ?
O4WA Pr2 O3W 148.8(3) . 2_654 ?
O4WA Pr2 O3W 148.8(3) . . ?
O4WA Pr2 O4WB 31.4(4) . 2_654 ?
O4WA Pr2 O4WB 31.4(4) . . ?
O4WB Pr2 O3 137.0(5) 2_654 2_654 ?
O4WB Pr2 O3 137.0(5) . . ?
O4WB Pr2 O3 76.3(5) . 2_654 ?
O4WB Pr2 O3 76.3(5) 2_654 . ?
O4WB Pr2 O4 60.7(4) . 2_654 ?
O4WB Pr2 O4 112.8(4) . . ?
O4WB Pr2 O4 60.7(4) 2_654 . ?
O4WB Pr2 O4 112.8(4) 2_654 2_654 ?
O4WB Pr2 C36 65.7(5) 2_654 . ?
O4WB Pr2 C36 127.6(5) . . ?
O4WB Pr2 O4WB 62.7(9) 2_654 . ?
C36 O3 Pr2 97.8(4) . . ?
Pr1 O2 Pr1 115.45(13) . 3_577 ?
C1 O2 Pr1 149.3(3) 4_576 . ?
C1 O2 Pr1 93.9(3) 4_576 3_577 ?
C1 O1 Pr1 97.4(3) . . ?
Pr2 O4 Pr2 115.73(17) 3_665 . ?
C36 O4 Pr2 90.8(5) . . ?
C36 O4 Pr2 152.6(5) . 3_665 ?
C21 O5 C25 115.7(4) . . ?
C14 O8 C24 116.1(4) . . ?
C13 O7 C23 115.7(4) . . ?
C20 O6 C26 116.3(5) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C9 117.4(5) . . ?
C9 C4 C3 123.5(5) . . ?
O2 C1 Pr1 60.4(3) 4_575 . ?
O2 C1 C2 118.9(5) 4_575 . ?
O1 C1 Pr1 58.1(3) . . ?
O1 C1 O2 118.4(5) . 4_575 ?
O1 C1 C2 122.7(5) . . ?
C2 C1 Pr1 179.2(4) . . ?
C32 C33 C28 120.9(5) . . ?
C7 C6 C5 121.1(5) . . ?
C2 C3 C4 128.2(5) . . ?
C6 C5 C4 121.9(5) . . ?
C31 C32 C33 121.3(5) . . ?
C35 C34 C31 127.5(6) . . ?
C3 C2 C1 121.7(5) . . ?
C21 C22 C27 122.4(5) . . ?
C34 C35 C36 119.7(7) . . ?
C6 C7 C10 121.3(5) . . ?
C6 C7 C8 117.5(5) . . ?
C8 C7 C10 121.2(5) . . ?
O6 C20 C21 113.9(5) . . ?
C19 C20 O6 125.8(5) . . ?
C19 C20 C21 120.2(5) . . ?
C15 C16 C11 118.3(5) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 C11 119.6(5) . . ?
C14 C15 C16 121.3(5) . . ?
C33 C28 C29 117.4(5) . . ?
C33 C28 C17 120.8(4) . . ?
C29 C28 C17 121.8(5) . . ?
C32 C31 C34 118.5(6) . . ?
C32 C31 C30 118.0(5) . . ?
C30 C31 C34 123.5(5) . . ?
C20 C19 C18 121.8(5) . . ?
C8 C9 C4 120.1(5) . . ?
C30 C29 C28 121.3(5) . . ?
O3 C36 Pr2 57.8(3) . . ?
O3 C36 O4 121.3(6) . . ?
O3 C36 C35 121.6(6) . . ?
O4 C36 Pr2 63.7(4) . . ?
O4 C36 C35 117.1(7) . . ?
C35 C36 Pr2 177.3(5) . . ?
C19 C18 C27 118.3(5) . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 C27 119.8(5) . . ?
O7 C13 C14 113.8(4) . . ?
C12 C13 O7 126.7(5) . . ?
C12 C13 C14 119.5(5) . . ?
C22 C27 C18 118.1(5) . . ?
C10 C27 C22 122.0(4) . . ?
C10 C27 C18 119.8(5) . . ?
O5 C21 C22 126.4(5) . . ?
O5 C21 C20 114.6(5) . . ?
C22 C21 C20 119.0(5) . . ?
C29 C30 C31 121.0(5) . . ?
C13 C12 C11 121.9(5) . . ?
C27 C10 C7 118.9(4) . . ?
C27 C10 C11 121.0(4) . . ?
C11 C10 C7 120.1(5) . . ?
C12 C11 C16 118.3(5) . . ?
C10 C11 C16 119.5(5) . . ?
C10 C11 C12 122.2(4) . . ?
O8 C14 C13 114.6(4) . . ?
C15 C14 O8 125.0(5) . . ?
C15 C14 C13 120.4(5) . . ?
C9 C8 C7 121.9(6) . . ?
C16 C17 C28 119.8(5) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 C28 120.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.030 693 184 ' '
2 0.144 0.921 -0.044 15 1 ' '
3 0.500 0.000 -0.077 939 211 ' '
4 0.856 0.079 0.043 15 2 ' '
5 0.144 0.079 0.456 15 1 ' '
6 0.856 0.921 0.543 15 2 ' '
_platon_squeeze_details          
;
;

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

data_lxb-1860-sr
_database_code_depnum_ccdc_archive 'CCDC 1426670'
_audit_update_record             
;
2015-09-23 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_audit_creation_date             2015-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H46 Eu O14'
_chemical_formula_sum            'C54 H46 Eu O14'
_chemical_formula_weight         1070.87
_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'
Eu Eu -0.1578 3.6682 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7719(3)
_cell_length_b                   20.0756(5)
_cell_length_c                   20.1325(5)
_cell_angle_alpha                72.939(2)
_cell_angle_beta                 85.154(2)
_cell_angle_gamma                80.362(2)
_cell_volume                     3339.14(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    295
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22919
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.707
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9564
_reflns_number_total             11856
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.512
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1030P)²+11.6070P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C38(H38), C44(H44), C3(H3), C19(H19), C9(H9), C8(H8), C43(H43),
 C15(H15), C22(H22), C29(H29), C12(H12), C37(H37), C2(H2), C30(H30), C6(H6),
 C33(H33), C41(H41), C34(H34), C5(H5), C35(H35), C52(H52), C32(H32), C40(H40)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C53(H53A,H53B,H53C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.34300(4) 0.04936(2) 0.92215(2) 0.04369(15) Uani 1 1 d . . . . .
O3 O 0.2162(6) 0.1664(2) 0.9136(3) 0.0577(14) Uani 1 1 d . . . . .
O12 O 0.4160(5) 0.0419(2) 1.0363(3) 0.0442(12) Uani 1 1 d . . . . .
O7 O 0.6102(9) 0.7223(4) 0.4704(4) 0.094(2) Uani 1 1 d . . . . .
O2 O 0.4389(7) 0.1249(3) 0.8106(3) 0.0574(14) Uani 1 1 d . . . . .
O5 O 0.5053(6) -0.0310(3) 0.8610(3) 0.0558(13) Uani 1 1 d . . . . .
O9 O 1.1942(7) -0.5718(3) 0.7052(4) 0.0716(18) Uani 1 1 d . . . . .
O8 O 0.9789(7) -0.4662(3) 0.6912(3) 0.0697(17) Uani 1 1 d . . . . .
O6 O 0.4772(9) 0.6252(5) 0.5534(4) 0.102(3) Uani 1 1 d . . . . .
O1W O 0.2423(5) -0.0576(2) 0.9917(3) 0.0441(11) Uani 1 1 d . . . . .
H1WA H 0.1445 -0.0480 1.0071 0.066 Uiso 1 1 d GR . . . .
H1WB H 0.2988 -0.0796 1.0291 0.066 Uiso 1 1 d GR . . . .
O10 O 1.5409(6) -0.2673(2) 0.9656(3) 0.0522(13) Uani 1 1 d . . . . .
O1 O 0.5587(6) 0.1188(2) 0.9040(3) 0.0497(12) Uani 1 1 d . . . . .
O11 O 1.7349(6) -0.3813(3) 0.9978(3) 0.0562(14) Uani 1 1 d . . . . .
C7 C 1.1169(8) -0.3063(4) 0.8307(4) 0.0470(17) Uani 1 1 d . . . . .
C48 C 0.6924(11) 0.5348(6) 0.5488(4) 0.072(3) Uani 1 1 d . . . . .
H48 H 0.6403 0.4997 0.5776 0.086 Uiso 1 1 calc R . . . .
O2W O 0.1752(7) 0.0434(3) 0.8386(4) 0.0783(19) Uani 1 1 d . . . . .
H2WA H 0.1407 -0.0001 0.8345 0.118 Uiso 1 1 d GR . . . .
H2WB H 0.1254 0.0840 0.8011 0.118 Uiso 1 1 d GR . . . .
C10 C 1.2470(8) -0.3645(3) 0.8314(4) 0.0421(15) Uani 1 1 d . . . . .
C42 C 0.8440(10) 0.3899(4) 0.5948(4) 0.060(2) Uani 1 1 d . . . . .
C16 C 1.4975(8) -0.4281(3) 0.8789(4) 0.0431(16) Uani 1 1 d . . . . .
C38 C 0.6185(9) 0.2269(4) 0.7313(4) 0.0509(18) Uani 1 1 d . . . . .
H38 H 0.5542 0.2078 0.7097 0.061 Uiso 1 1 calc R . . . .
C27 C 0.8711(14) -0.4036(6) 0.6731(7) 0.099(4) Uani 1 1 d . . . . .
H27A H 0.9219 -0.3660 0.6440 0.149 Uiso 1 1 calc GR . . . .
H27B H 0.8293 -0.3918 0.7145 0.149 Uiso 1 1 calc GR . . . .
H27C H 0.7888 -0.4106 0.6484 0.149 Uiso 1 1 calc GR . . . .
C11 C 1.3778(8) -0.3677(3) 0.8678(4) 0.0440(16) Uani 1 1 d . . . . .
O4 O 0.0641(6) 0.0888(2) 0.9652(3) 0.0539(13) Uani 1 1 d . . . . .
C44 C 0.6972(14) 0.2958(6) 0.6147(5) 0.084(3) Uani 1 1 d . . . . .
H44 H 0.6452 0.2687 0.5965 0.100 Uiso 1 1 calc R . . . .
C4 C 0.8740(8) -0.1982(4) 0.8406(4) 0.0488(18) Uani 1 1 d . . . . .
C3 C 0.7541(9) -0.1387(4) 0.8453(4) 0.0538(19) Uani 1 1 d . . . . .
H3 H 0.6984 -0.1139 0.8060 0.065 Uiso 1 1 calc R . . . .
C17 C 1.4864(8) -0.4811(3) 0.8474(4) 0.0428(16) Uani 1 1 d . . . . .
C19 C 1.3441(9) -0.5285(4) 0.7750(4) 0.0465(17) Uani 1 1 d . . . . .
H19 H 1.4232 -0.5663 0.7783 0.056 Uiso 1 1 calc R . . . .
C9 C 0.9461(10) -0.1997(4) 0.7766(4) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.9128 -0.1651 0.7364 0.075 Uiso 1 1 calc R . . . .
C21 C 1.0969(9) -0.4656(4) 0.7310(4) 0.0505(18) Uani 1 1 d . . . . .
C47 C 0.8450(11) 0.5158(5) 0.5251(4) 0.061(2) Uani 1 1 d . . . . .
C45 C 0.9263(11) 0.4462(5) 0.5455(4) 0.062(2) Uani 1 1 d . . . . .
C8 C 1.0693(10) -0.2534(4) 0.7724(4) 0.058(2) Uani 1 1 d . . . . .
H8 H 1.1190 -0.2529 0.7296 0.069 Uiso 1 1 calc R . . . .
C23 C 1.2367(8) -0.4177(3) 0.8001(4) 0.0426(16) Uani 1 1 d . . . . .
C49 C 0.6192(12) 0.6020(6) 0.5311(5) 0.075(3) Uani 1 1 d . . . . .
C51 C 0.6967(14) 0.6559(6) 0.4841(5) 0.076(3) Uani 1 1 d . . . . .
C43 C 0.7688(15) 0.3483(6) 0.5707(5) 0.092(4) Uani 1 1 d . . . . .
H43 H 0.7658 0.3558 0.5230 0.111 Uiso 1 1 calc R . . . .
C15 C 1.6176(8) -0.4325(4) 0.9237(4) 0.0457(17) Uani 1 1 d . . . . .
H15 H 1.6919 -0.4726 0.9338 0.055 Uiso 1 1 calc R . . . .
C22 C 1.1064(8) -0.4155(4) 0.7615(4) 0.0489(17) Uani 1 1 d . . . . .
H22 H 1.0255 -0.3782 0.7573 0.059 Uiso 1 1 calc R . . . .
C29 C 1.7627(8) -0.5376(4) 0.8376(4) 0.0490(18) Uani 1 1 d . . . . .
H29 H 1.7894 -0.4934 0.8151 0.059 Uiso 1 1 calc R . . . .
C39 C 0.7016(9) 0.2827(4) 0.6857(4) 0.0519(18) Uani 1 1 d . . . . .
C12 C 1.3982(8) -0.3121(4) 0.8967(4) 0.0469(17) Uani 1 1 d . . . . .
H12 H 1.3259 -0.2713 0.8875 0.056 Uiso 1 1 calc R . . . .
C20 C 1.2161(9) -0.5244(4) 0.7382(4) 0.0510(18) Uani 1 1 d . . . . .
C37 C 0.6260(9) 0.2016(4) 0.7988(4) 0.0537(19) Uani 1 1 d . . . . .
H37 H 0.6891 0.2195 0.8221 0.064 Uiso 1 1 calc R . . . .
C18 C 1.3590(8) -0.4764(3) 0.8081(3) 0.0393(15) Uani 1 1 d . . . . .
C2 C 0.7215(9) -0.1186(4) 0.9026(5) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.7796 -0.1423 0.9415 0.068 Uiso 1 1 calc R . . . .
C46 C 1.0756(10) 0.4293(5) 0.5210(4) 0.059(2) Uani 1 1 d . . . . .
C28 C 1.6108(8) -0.5444(3) 0.8583(4) 0.0419(15) Uani 1 1 d . . . . .
C30 C 1.8767(8) -0.5970(4) 0.8502(4) 0.0498(18) Uani 1 1 d . . . . .
H30 H 1.9784 -0.5914 0.8355 0.060 Uiso 1 1 calc R . . . .
C24 C 1.8414(11) -0.4441(5) 1.0182(6) 0.072(3) Uani 1 1 d . . . . .
H24A H 1.8945 -0.4540 0.9776 0.108 Uiso 1 1 calc GR . . . .
H24B H 1.7869 -0.4824 1.0425 0.108 Uiso 1 1 calc GR . . . .
H24C H 1.9151 -0.4387 1.0481 0.108 Uiso 1 1 calc GR . . . .
C25 C 1.4284(10) -0.2039(4) 0.9510(5) 0.059(2) Uani 1 1 d . . . . .
H25A H 1.4318 -0.1804 0.9020 0.088 Uiso 1 1 calc GR . . . .
H25B H 1.4518 -0.1732 0.9761 0.088 Uiso 1 1 calc GR . . . .
H25C H 1.3269 -0.2160 0.9650 0.088 Uiso 1 1 calc GR . . . .
C6 C 1.0366(9) -0.3055(4) 0.8949(4) 0.056(2) Uani 1 1 d . . . . .
H6 H 1.0644 -0.3415 0.9349 0.067 Uiso 1 1 calc R . . . .
C31 C 1.8434(8) -0.6632(3) 0.8835(4) 0.0448(16) Uani 1 1 d . . . . .
C33 C 1.5745(9) -0.6113(4) 0.8909(4) 0.0489(18) Uani 1 1 d . . . . .
H33 H 1.4728 -0.6169 0.9055 0.059 Uiso 1 1 calc R . . . .
C41 C 0.8496(11) 0.3772(5) 0.6652(4) 0.064(2) Uani 1 1 d . . . . .
H41 H 0.9023 0.4041 0.6832 0.077 Uiso 1 1 calc R . . . .
C26 C 1.3104(14) -0.6311(6) 0.7102(8) 0.110(5) Uani 1 1 d . . . . .
H26A H 1.2769 -0.6625 0.6885 0.165 Uiso 1 1 calc GR . . . .
H26B H 1.3288 -0.6550 0.7583 0.165 Uiso 1 1 calc GR . . . .
H26C H 1.4041 -0.6158 0.6872 0.165 Uiso 1 1 calc GR . . . .
C34 C 1.9647(8) -0.7244(4) 0.8961(4) 0.0476(17) Uani 1 1 d . . . . .
H34 H 2.0644 -0.7155 0.8809 0.057 Uiso 1 1 calc R . . . .
C5 C 0.9187(9) -0.2521(4) 0.8985(4) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.8682 -0.2525 0.9411 0.066 Uiso 1 1 calc R . . . .
C53 C 0.6839(18) 0.7766(6) 0.4222(7) 0.119(5) Uani 1 1 d . . . . .
H53A H 0.7092 0.7646 0.3794 0.178 Uiso 1 1 calc GR . . . .
H53B H 0.7769 0.7810 0.4415 0.178 Uiso 1 1 calc GR . . . .
H53C H 0.6151 0.8205 0.4135 0.178 Uiso 1 1 calc GR . . . .
C36 C 0.5366(8) 0.1448(3) 0.8399(4) 0.0471(18) Uani 1 1 d . . . . .
C1 C 0.5960(8) -0.0599(3) 0.9081(4) 0.0449(17) Uani 1 1 d . . . . .
C14 C 1.6273(8) -0.3803(4) 0.9521(4) 0.0459(17) Uani 1 1 d . . . . .
C13 C 1.5158(8) -0.3170(3) 0.9358(4) 0.0455(17) Uani 1 1 d . . . . .
C35 C 1.9493(8) -0.7909(3) 0.9266(4) 0.0481(18) Uani 1 1 d . . . . .
H35 H 1.8516 -0.8021 0.9427 0.058 Uiso 1 1 calc R . . . .
C52 C 0.8425(12) 0.6397(5) 0.4603(4) 0.067(2) Uani 1 1 d . . . . .
H52 H 0.8907 0.6754 0.4302 0.080 Uiso 1 1 calc R . . . .
C50 C 0.3971(16) 0.5736(8) 0.6035(7) 0.139(6) Uani 1 1 d . . . . .
H50A H 0.3947 0.5343 0.5859 0.209 Uiso 1 1 calc GR . . . .
H50B H 0.2932 0.5947 0.6116 0.209 Uiso 1 1 calc GR . . . .
H50C H 0.4502 0.5577 0.6464 0.209 Uiso 1 1 calc GR . . . .
C32 C 1.6881(9) -0.6695(4) 0.9019(4) 0.0492(18) Uani 1 1 d . . . . .
H32 H 1.6607 -0.7141 0.9220 0.059 Uiso 1 1 calc R . . . .
C54 C 0.0850(8) 0.1511(3) 0.9361(4) 0.0453(16) Uani 1 1 d . . . . .
C40 C 0.7768(11) 0.3243(5) 0.7093(4) 0.063(2) Uani 1 1 d . . . . .
H40 H 0.7796 0.3170 0.7570 0.076 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 O3 2.389(4) . ?
Eu1 O12 2.574(5) 2_657 ?
Eu1 O12 2.394(5) . ?
Eu1 O2 2.482(5) . ?
Eu1 O5 2.498(5) . ?
Eu1 O1W 2.452(4) . ?
Eu1 O1 2.475(5) . ?
Eu1 O2W 2.367(8) . ?
Eu1 O4 2.600(5) . ?
Eu1 C36 2.836(6) . ?
Eu1 C1 2.906(6) . ?
Eu1 C54 2.838(6) . ?
O3 C54 1.255(9) . ?
O12 Eu1 2.574(5) 2_657 ?
O12 C1 1.265(9) 2_657 ?
O7 C51 1.382(13) . ?
O7 C53 1.434(13) . ?
O2 C36 1.258(9) . ?
O5 C1 1.232(9) . ?
O9 C20 1.355(9) . ?
O9 C26 1.416(11) . ?
O8 C27 1.413(11) . ?
O8 C21 1.365(9) . ?
O6 C49 1.342(13) . ?
O6 C50 1.448(13) . ?
O10 C25 1.445(8) . ?
O10 C13 1.362(8) . ?
O1 C36 1.259(9) . ?
O11 C24 1.415(9) . ?
O11 C14 1.368(9) . ?
C7 C10 1.488(8) . ?
C7 C8 1.372(10) . ?
C7 C6 1.422(11) . ?
C48 C47 1.412(13) . ?
C48 C49 1.352(15) . ?
C10 C11 1.396(10) . ?
C10 C23 1.407(10) . ?
C42 C45 1.509(10) . ?
C42 C43 1.357(12) . ?
C42 C41 1.368(11) . ?
C16 C11 1.441(8) . ?
C16 C17 1.410(9) . ?
C16 C15 1.418(10) . ?
C38 C39 1.479(9) . ?
C38 C37 1.308(11) . ?
C11 C12 1.443(10) . ?
O4 C54 1.253(8) . ?
C44 C43 1.367(12) . ?
C44 C39 1.379(11) . ?
C4 C3 1.474(9) . ?
C4 C9 1.393(11) . ?
C4 C5 1.371(11) . ?
C3 C2 1.324(11) . ?
C17 C18 1.398(10) . ?
C17 C28 1.505(8) . ?
C19 C20 1.374(11) . ?
C19 C18 1.423(9) . ?
C9 C8 1.409(10) . ?
C21 C22 1.340(10) . ?
C21 C20 1.422(10) . ?
C47 C45 1.419(13) . ?
C47 C46 1.451(10) 2_766 ?
C45 C46 1.383(13) . ?
C23 C22 1.424(10) . ?
C23 C18 1.435(8) . ?
C49 C51 1.436(13) . ?
C51 C52 1.350(14) . ?
C15 C14 1.349(10) . ?
C29 C28 1.378(10) . ?
C29 C30 1.397(9) . ?
C39 C40 1.352(11) . ?
C12 C13 1.323(11) . ?
C37 C36 1.496(9) . ?
C2 C1 1.496(8) . ?
C46 C47 1.451(10) 2_766 ?
C46 C52 1.408(13) 2_766 ?
C28 C33 1.389(10) . ?
C30 C31 1.368(10) . ?
C6 C5 1.373(9) . ?
C31 C34 1.460(8) . ?
C31 C32 1.398(10) . ?
C33 C32 1.380(9) . ?
C41 C40 1.378(10) . ?
C34 C35 1.320(10) . ?
C1 O12 1.265(9) 2_657 ?
C14 C13 1.440(9) . ?
C35 C54 1.501(8) 1_745 ?
C52 C46 1.408(13) 2_766 ?
C54 C35 1.501(8) 1_365 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O12 88.16(18) . . ?
O3 Eu1 O12 145.47(18) . 2_657 ?
O3 Eu1 O2 73.98(19) . . ?
O3 Eu1 O5 146.42(19) . . ?
O3 Eu1 O1W 124.24(17) . . ?
O3 Eu1 O1 76.27(17) . . ?
O3 Eu1 O4 51.89(16) . . ?
O3 Eu1 C36 71.93(19) . . ?
O3 Eu1 C1 156.80(19) . . ?
O3 Eu1 C54 26.00(19) . . ?
O12 Eu1 O12 66.21(16) . 2_657 ?
O12 Eu1 O2 126.68(17) . . ?
O12 Eu1 O5 116.90(16) . . ?
O12 Eu1 O1W 78.55(16) . . ?
O12 Eu1 O1 74.68(16) . . ?
O12 Eu1 O4 140.39(15) 2_657 . ?
O12 Eu1 O4 85.18(17) . . ?
O12 Eu1 C36 89.69(18) 2_657 . ?
O12 Eu1 C36 100.5(2) . . ?
O12 Eu1 C1 92.0(2) . . ?
O12 Eu1 C1 25.79(19) 2_657 . ?
O12 Eu1 C54 89.10(18) . . ?
O12 Eu1 C54 155.21(19) 2_657 . ?
O2 Eu1 O12 102.30(17) . 2_657 ?
O2 Eu1 O5 73.05(18) . . ?
O2 Eu1 O4 116.95(17) . . ?
O2 Eu1 C36 26.3(2) . . ?
O2 Eu1 C1 87.5(2) . . ?
O2 Eu1 C54 94.1(2) . . ?
O5 Eu1 O12 50.70(16) . 2_657 ?
O5 Eu1 O4 144.90(19) . . ?
O5 Eu1 C36 81.3(2) . . ?
O5 Eu1 C1 24.91(19) . . ?
O5 Eu1 C54 153.9(2) . . ?
O1W Eu1 O12 74.80(15) . 2_657 ?
O1W Eu1 O2 151.83(18) . . ?
O1W Eu1 O5 84.55(17) . . ?
O1W Eu1 O1 145.62(16) . . ?
O1W Eu1 O4 73.01(15) . . ?
O1W Eu1 C36 163.53(18) . . ?
O1W Eu1 C1 78.35(17) . . ?
O1W Eu1 C54 99.15(19) . . ?
O1 Eu1 O12 74.88(15) . 2_657 ?
O1 Eu1 O2 52.53(17) . . ?
O1 Eu1 O5 88.65(18) . . ?
O1 Eu1 O4 124.88(16) . . ?
O1 Eu1 C36 26.3(2) . . ?
O1 Eu1 C1 81.40(18) . . ?
O1 Eu1 C54 101.57(19) . . ?
O2W Eu1 O3 88.8(2) . . ?
O2W Eu1 O12 124.16(19) . 2_657 ?
O2W Eu1 O12 155.30(19) . . ?
O2W Eu1 O2 75.6(2) . . ?
O2W Eu1 O5 77.1(2) . . ?
O2W Eu1 O1W 82.98(19) . . ?
O2W Eu1 O1 128.12(19) . . ?
O2W Eu1 O4 73.8(2) . . ?
O2W Eu1 C36 101.8(2) . . ?
O2W Eu1 C1 100.2(2) . . ?
O2W Eu1 C54 77.7(2) . . ?
O4 Eu1 C36 123.44(17) . . ?
O4 Eu1 C1 151.22(17) . . ?
O4 Eu1 C54 26.18(18) . . ?
C36 Eu1 C1 85.26(19) . . ?
C36 Eu1 C54 97.3(2) . . ?
C54 Eu1 C1 177.0(2) . . ?
C54 O3 Eu1 97.4(4) . . ?
Eu1 O12 Eu1 113.79(16) . 2_657 ?
C1 O12 Eu1 91.9(4) 2_657 2_657 ?
C1 O12 Eu1 154.3(4) 2_657 . ?
C51 O7 C53 114.3(9) . . ?
C36 O2 Eu1 92.8(4) . . ?
C1 O5 Eu1 96.4(4) . . ?
C20 O9 C26 117.6(7) . . ?
C21 O8 C27 115.8(7) . . ?
C49 O6 C50 116.8(10) . . ?
C13 O10 C25 115.3(6) . . ?
C36 O1 Eu1 93.1(4) . . ?
C14 O11 C24 115.8(6) . . ?
C8 C7 C10 124.5(7) . . ?
C8 C7 C6 117.8(6) . . ?
C6 C7 C10 117.7(6) . . ?
C49 C48 C47 122.4(8) . . ?
C11 C10 C7 118.1(6) . . ?
C11 C10 C23 120.1(6) . . ?
C23 C10 C7 121.7(6) . . ?
C43 C42 C45 121.0(7) . . ?
C43 C42 C41 118.2(7) . . ?
C41 C42 C45 120.7(7) . . ?
C17 C16 C11 118.7(7) . . ?
C17 C16 C15 123.2(6) . . ?
C15 C16 C11 118.0(6) . . ?
C37 C38 C39 126.7(8) . . ?
C10 C11 C16 120.6(6) . . ?
C10 C11 C12 122.1(6) . . ?
C16 C11 C12 117.3(7) . . ?
C54 O4 Eu1 87.6(4) . . ?
C43 C44 C39 120.5(8) . . ?
C9 C4 C3 119.9(7) . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 C9 118.8(6) . . ?
C2 C3 C4 123.4(7) . . ?
C16 C17 C28 119.4(6) . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 C28 120.0(6) . . ?
C20 C19 C18 121.9(6) . . ?
C4 C9 C8 120.3(7) . . ?
O8 C21 C20 114.0(7) . . ?
C22 C21 O8 125.6(7) . . ?
C22 C21 C20 120.5(7) . . ?
C48 C47 C45 123.3(8) . . ?
C48 C47 C46 118.4(9) . 2_766 ?
C45 C47 C46 118.2(8) . 2_766 ?
C47 C45 C42 117.8(8) . . ?
C46 C45 C42 120.4(8) . . ?
C46 C45 C47 121.8(7) . . ?
C7 C8 C9 120.8(7) . . ?
C10 C23 C22 121.6(6) . . ?
C10 C23 C18 119.5(6) . . ?
C22 C23 C18 118.8(6) . . ?
O6 C49 C48 126.5(9) . . ?
O6 C49 C51 114.6(10) . . ?
C48 C49 C51 119.0(10) . . ?
O7 C51 C49 113.4(10) . . ?
C52 C51 O7 126.4(9) . . ?
C52 C51 C49 120.2(10) . . ?
C42 C43 C44 121.8(8) . . ?
C14 C15 C16 122.0(6) . . ?
C21 C22 C23 121.9(6) . . ?
C28 C29 C30 120.3(7) . . ?
C44 C39 C38 118.6(7) . . ?
C40 C39 C38 123.9(7) . . ?
C40 C39 C44 117.3(7) . . ?
C13 C12 C11 122.5(6) . . ?
O9 C20 C19 125.1(7) . . ?
O9 C20 C21 115.4(7) . . ?
C19 C20 C21 119.5(7) . . ?
C38 C37 C36 122.2(8) . . ?
C17 C18 C19 122.3(6) . . ?
C17 C18 C23 120.2(6) . . ?
C19 C18 C23 117.4(6) . . ?
C3 C2 C1 123.3(7) . . ?
C45 C46 C47 119.9(8) . 2_766 ?
C45 C46 C52 122.7(7) . 2_766 ?
C52 C46 C47 117.3(8) 2_766 2_766 ?
C29 C28 C17 121.5(6) . . ?
C29 C28 C33 118.4(6) . . ?
C33 C28 C17 120.1(6) . . ?
C31 C30 C29 122.0(7) . . ?
C5 C6 C7 120.9(7) . . ?
C30 C31 C34 121.0(7) . . ?
C30 C31 C32 117.0(6) . . ?
C32 C31 C34 121.9(7) . . ?
C32 C33 C28 120.5(7) . . ?
C42 C41 C40 119.8(8) . . ?
C35 C34 C31 127.5(7) . . ?
C4 C5 C6 121.3(7) . . ?
O2 C36 Eu1 60.9(3) . . ?
O2 C36 O1 121.3(6) . . ?
O2 C36 C37 119.8(7) . . ?
O1 C36 Eu1 60.6(3) . . ?
O1 C36 C37 118.9(7) . . ?
C37 C36 Eu1 173.4(5) . . ?
O12 C1 Eu1 62.3(3) 2_657 . ?
O12 C1 C2 117.5(7) 2_657 . ?
O5 C1 Eu1 58.7(3) . . ?
O5 C1 O12 121.0(6) . 2_657 ?
O5 C1 C2 121.5(7) . . ?
C2 C1 Eu1 177.3(5) . . ?
O11 C14 C13 114.0(6) . . ?
C15 C14 O11 126.0(6) . . ?
C15 C14 C13 120.0(7) . . ?
O10 C13 C14 114.5(7) . . ?
C12 C13 O10 125.6(6) . . ?
C12 C13 C14 119.8(6) . . ?
C34 C35 C54 121.9(7) . 1_745 ?
C51 C52 C46 122.6(8) . 2_766 ?
C33 C32 C31 121.6(7) . . ?
O3 C54 Eu1 56.6(3) . . ?
O3 C54 C35 118.8(6) . 1_365 ?
O4 C54 Eu1 66.2(3) . . ?
O4 C54 O3 121.8(6) . . ?
O4 C54 C35 119.4(7) . 1_365 ?
C35 C54 Eu1 167.6(5) 1_365 . ?
C39 C40 C41 122.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.000 0.000 1108 145 ' '
2 0.130 0.719 0.610 11 3 ' '
3 0.870 0.281 0.390 11 3 ' '

