# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_EuhfaRR-B2QPO
_database_code_depnum_ccdc_archive 'CCDC 1979796'
loop_
_audit_author_name
_audit_author_address
'Makoto Tsurui'
;Graduate School of Chemical Sciences and Engineering, Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C33 H31 Eu F18 N2 O8 P2), 0.5(C33 H31 Eu F17.6 N2 O8 P2), 0.2(F)'
_chemical_formula_sum            'C33 H31 Eu F18 N2 O8 P2'
_chemical_formula_weight         1139.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H31 Eu F18 N2 O8 P2'
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6631(2)
_cell_length_b                   19.2898(2)
_cell_length_c                   20.1981(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5450(10)
_cell_angle_gamma                90
_cell_volume                     4535.45(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41918
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      31.1990
_cell_measurement_theta_min      2.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -10 24 0.0528
-11 -16 -13 0.0505
-6 11 -24 0.0560
8 24 0 0.0399
7 -23 8 0.0678
-12 5 20 0.0448
-8 23 -5 0.0582
12 -4 -21 0.0277

_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.1448 -9.7464 23.6548 -0.1212 -0.5081 0.8527
-10.7055 -15.5392 -13.0472 0.2331 0.9703 0.0650
-5.8280 10.5417 -23.5592 0.1141 0.4786 -0.8706
8.2458 23.5102 0.0537 -0.1874 -0.7775 -0.6003
6.9349 -23.1359 8.1766 -0.5010 0.1194 0.8572
-11.7257 5.2040 20.4292 0.9326 -0.2244 0.2827
-8.3511 22.8012 -4.7363 0.6160 -0.1471 -0.7739
11.5167 -4.1254 -21.0606 -0.9185 0.2210 -0.3280

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  66.00   0.50   11.40    --   -5.96  56.00   6.00  174
  2  ω    -22.00   4.00   0.50   11.40    --   -5.96 -56.00-136.00   52
  3  ω    -18.00  38.00   0.50   11.40    --    4.56 -99.00-150.00  112
  4  ω    -18.00   7.00   0.50   11.40    --   -5.96 -37.00-180.00   50
  5  ω    -15.00  63.00   0.50   11.40    --   -5.96  37.00-180.00  156
  6  ω    -18.00  25.00   0.50   11.40    --   -5.96 -99.00  30.00   86
  7  ω    -18.00  19.00   0.50   11.40    --   -5.96 -99.00  60.00   74
  8  ω    -16.00   9.00   0.50   11.40    --   -5.96 -99.00 120.00   50
  9  ω    -10.00  28.00   0.50   11.40    --   -5.96 -99.00 150.00   76
 10  ω    -80.00   6.00   0.50   11.40    --   -5.96 -19.00-150.00  172
 11  ω    -56.00 -27.00   0.50   11.40    --   -5.96 -37.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0525556000
_diffrn_orient_matrix_UB_12      0.0104330000
_diffrn_orient_matrix_UB_13      0.0128281000
_diffrn_orient_matrix_UB_21      -0.0304563000
_diffrn_orient_matrix_UB_22      -0.0223365000
_diffrn_orient_matrix_UB_23      -0.0227733000
_diffrn_orient_matrix_UB_31      0.0048241000
_diffrn_orient_matrix_UB_32      -0.0272804000
_diffrn_orient_matrix_UB_33      0.0235543000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.759
_reflns_number_gt                19932
_reflns_number_total             23396
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 8258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_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     1617
_refine_ls_number_reflns         23396
_refine_ls_number_restraints     1385
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+2.7442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1177
_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
2. Restrained distances
 F19-C55 = F21-C55 = F20-C55 = F22-C56 = F24-C56 = F23-C56 = F30-C61 = F29-C61
 = F28-C61 = F27-C60 = F25-C60 = F26-C60 = F35-C66 = F36-C66 = F34-C66 = F31-
 C65 = F33-C65 = F32-C65
 1.32 with sigma of 0.01
 C55-C52 = C56-C54 = C60-C57 = C61-C59 = C66-C64 = C65-C62
 1.56 with sigma of 0.01
 C1AA-C0AA = C2AA-C1AA = C8AA-C7AA = C7AA-C6AA = C5AA-C4AA = C4AA-C3AA
 1.37 with sigma of 0.01
 C8AA-C1A = C1E-C0AA = C2AA-C1F = C5AA-C1C = C3AA-C1B = C6AA-C1D
 1.56 with sigma of 0.01
 O16A-Eu2
 2.38 with sigma of 0.02
 O11-Eu2
 2.38 with sigma of 0.01
 O15-Eu2
 2.38 with sigma of 0.01
 Eu2-O12
 2.38 with sigma of 0.01
 O11-C52 = O12-C54 = O14-C59 = O13-C57 = O15-C64 = O16-C62
 1.24 with sigma of 0.01
 Eu2-O13
 2.38 with sigma of 0.01
 O15A-Eu2
 2.38 with sigma of 0.01
 O13A-Eu2
 2.38 with sigma of 0.01
 O14A-Eu2
 2.38 with sigma of 0.01
 P3-C46 \\sim P3-C46A
 with sigma of 0.02
 P3-C42 \\sim P3-C42A
 with sigma of 0.02
 C45-C42 \\sim C45A-C42A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 P3-C45 \\sim P3-C45A
 with sigma of 0.04
 P3-C43 \\sim P3-C43A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 P4-C47 \\sim P4-C47A
 with sigma of 0.02
 P4-C51 \\sim P4-C51A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C47-C50 \\sim C47A-C50A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 P4-C49 \\sim P4-C49A
 with sigma of 0.04
 P4-C50 \\sim P4-C50A
 with sigma of 0.04
 P4-C48 \\sim P4-C48A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C49-C48 \\sim C49A-C48A
 with sigma of 0.04
 C50-C48 \\sim C50A-C48A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.02
 P3-C44 \\sim P3-C44A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C44-C43 \\sim C44A-C43A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C51 \\sim P4 \\sim C47 \\sim C49 \\sim C50 \\sim C48: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C51A \\sim P4 \\sim C47A \\sim C48A \\sim C50A \\sim C49A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C2AA \\sim C1AA \\sim C0AA \\sim C1E \\sim F1M \\sim F1N \\sim F1O \\sim C1F
\\sim F1P \\sim F1R \\sim F1Q \\sim O16A \\sim O11A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C46A \\sim P3 \\sim C42A \\sim C45A \\sim C44A \\sim C43A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C46 \\sim P3 \\sim C42 \\sim C45 \\sim C44 \\sim C43: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C38 \\sim C37 \\sim C36 \\sim C41 \\sim C40 \\sim C39: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
O16 \\sim C62 \\sim O15 \\sim C66 \\sim F35 \\sim F36 \\sim C64 \\sim F34 \\sim
C63 \\sim F33 \\sim F31 \\sim C65 \\sim F32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O12 \\sim O11 \\sim C55 \\sim F23 \\sim F20 \\sim C53 \\sim F21 \\sim C54 \\sim
F22 \\sim C52 \\sim F19 \\sim C56 \\sim F24: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O14 \\sim F30 \\sim O13 \\sim F26 \\sim F29 \\sim C61 \\sim F27 \\sim F28 \\sim
C58 \\sim C57 \\sim C59 \\sim F25 \\sim C60: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
F1G \\sim C1C \\sim F1I \\sim F1H \\sim C5AA \\sim O12A \\sim C4AA \\sim C3AA
\\sim O13A \\sim C1B \\sim F1E \\sim F1D \\sim F1F: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
O15A \\sim C6AA \\sim C1D \\sim F1L \\sim F1K \\sim F1J \\sim C7AA \\sim C8AA
\\sim O14A \\sim C1A \\sim F1B \\sim F1A \\sim F1C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C48, C47, C49, C50, P4, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51A, P4, C47A, C48A, C49A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2AA, C1AA, C0AA, C1E, F1M, F1N, F1O, C1F, F1P, F1Q, F1R, O11A, O16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46A, P3, C42A, C45A, C44A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, P3, C44, C42, C45, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, O16, F34, C64, C66, F35, F36, F33, F31, C65, C63, F32, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, O11, C55, F23, F20, C53, F21, C54, F22, C52, F19, C56, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14, F30, O13, F26, F29, C61, F28, C58, C57, C59, F25, C60, F27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12A, C5AA, C4AA, C3AA, O13A, F1G, F1I, C1C, F1H, F1F, C1B, F1E, F1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8AA, C7AA, C6AA, C1A, F1B, C1D, F1J, F1K, O15A, F1L, F1A, F1C, O14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2AA)=Sof(C1AA)=Sof(H1AA)=Sof(C0AA)=Sof(C5AA)=Sof(C3AA)=Sof(C4AA)=
 Sof(H4AA)=Sof(C8AA)=Sof(C7AA)=Sof(H7AA)=Sof(C6AA)=Sof(C1A)=Sof(F1A)=Sof(F1B)=
 Sof(F1C)=Sof(C1B)=Sof(F1D)=Sof(F1E)=Sof(F1F)=Sof(C1C)=Sof(F1G)=Sof(F1H)=
 Sof(F1I)=Sof(O12A)=Sof(C1D)=Sof(F1J)=Sof(F1K)=Sof(F1L)=Sof(C1E)=Sof(F1M)=
 Sof(F1N)=Sof(F1O)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C42A)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C1F)=Sof(F1P)=Sof(F1Q)=Sof(F1R)=
 Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C47A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C51A)=
 Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O11A)=
 Sof(O16A)=1-FVAR(1)
 Sof(O16)=Sof(O14)=Sof(F30)=Sof(O15)=Sof(O13)=Sof(O12)=Sof(F26)=Sof(O11)=
 Sof(F29)=Sof(C61)=Sof(F33)=Sof(C55)=Sof(C64)=Sof(F27)=Sof(F23)=Sof(F31)=
 Sof(C66)=Sof(F20)=Sof(F28)=Sof(C65)=Sof(C47)=Sof(C53)=Sof(H53)=Sof(F21)=
 Sof(C58)=Sof(H58)=Sof(C54)=Sof(F22)=Sof(C63)=Sof(H63)=Sof(F32)=Sof(F34)=
 Sof(C52)=Sof(C57)=Sof(C59)=Sof(C62)=Sof(F25)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(F19)=Sof(C60)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C56)=
 Sof(F24)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(F35)=Sof(F36)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C42)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
6.a Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C5(H5), C4(H4), C6(H6), C7(H7), C38(H38), C25(H25), C30(H30),
 C20(H20), C53(H53), C58(H58), C63(H63), C39(H39), C40(H40), C1AA(H1AA),
 C4AA(H4AA), C7AA(H7AA)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C18(H18A,H18B,
 H18C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C10(H10A,
 H10B,H10C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C),
 C51(H51A,H51B,H51C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C43(H43A,H43B,
 H43C), C45A(H45D,H45E,H45F), C43A(H43D,H43E,H43F), C46A(H46D,H46E,H46F),
 C50A(H50D,H50E,H50F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C51A(H51D,
 H51E,H51F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.87725(3) 0.26331(2) 0.65105(2) 0.03124(8) Uani 1 1 d . . . . .
Eu2 Eu 0.62642(3) 0.73905(2) 0.84274(2) 0.04188(11) Uani 1 1 d D . . . .
P1 P 1.02594(13) 0.41417(8) 0.59889(8) 0.0290(3) Uani 1 1 d . . . . .
P2 P 0.77641(14) 0.35147(9) 0.49483(9) 0.0350(3) Uani 1 1 d . . . . .
P4 P 0.4112(2) 0.61804(10) 0.91176(9) 0.0467(4) Uani 1 1 d D U . . .
P3 P 0.7258(3) 0.6146(2) 0.97588(16) 0.0876(10) Uani 1 1 d D U . . .
O1 O 1.0152(4) 0.3374(3) 0.6134(2) 0.0330(10) Uani 1 1 d . . . . .
O7 O 0.9356(5) 0.3314(3) 0.7477(2) 0.0477(14) Uani 1 1 d . . . . .
O16 O 0.7842(10) 0.8127(7) 0.8774(6) 0.038(2) Uani 0.602(5) 1 d D U P A 1
N1 N 1.0646(5) 0.4753(3) 0.4845(3) 0.0338(11) Uani 1 1 d . . . . .
O8 O 0.8314(5) 0.1980(3) 0.7482(2) 0.0392(12) Uani 1 1 d . . . . .
O14 O 0.6750(15) 0.8047(8) 0.7468(6) 0.032(3) Uani 0.602(5) 1 d D U P A 1
F6 F 1.1819(5) 0.1138(4) 0.7648(3) 0.0786(19) Uani 1 1 d . . . . .
F8 F 0.5179(6) 0.4004(3) 0.7052(4) 0.0817(18) Uani 1 1 d . . . . .
O3 O 0.9499(4) 0.2029(3) 0.5586(2) 0.0376(11) Uani 1 1 d . . . . .
F30 F 0.6829(11) 0.9090(7) 0.6510(8) 0.064(3) Uani 0.602(5) 1 d D U P A 1
O5 O 0.7083(5) 0.3123(3) 0.6934(3) 0.0465(13) Uani 1 1 d . . . . .
O2 O 0.7890(4) 0.3318(3) 0.5664(3) 0.0418(12) Uani 1 1 d . . . . .
O4 O 1.0444(5) 0.1986(3) 0.6898(3) 0.0421(12) Uani 1 1 d . . . . .
O15 O 0.7956(10) 0.6868(9) 0.8009(12) 0.040(3) Uani 0.602(5) 1 d D U P A 1
C8 C 1.0532(6) 0.4900(4) 0.4198(3) 0.0363(14) Uani 1 1 d . . . . .
O13 O 0.5728(18) 0.6723(10) 0.7448(6) 0.037(3) Uani 0.602(5) 1 d D U P A 1
O6 O 0.7213(4) 0.1895(3) 0.6140(3) 0.0379(11) Uani 1 1 d . . . . .
O10 O 0.4778(6) 0.6719(4) 0.8791(3) 0.071(2) Uani 1 1 d . . . . .
F1 F 1.0839(8) 0.2212(4) 0.4462(3) 0.110(3) Uani 1 1 d . . . . .
F14 F 0.9610(11) 0.4443(3) 0.8211(3) 0.129(4) Uani 1 1 d . . . . .
F2 F 0.9724(6) 0.1367(4) 0.4432(3) 0.085(2) Uani 1 1 d . . . . .
N2 N 0.8863(5) 0.4172(3) 0.4056(3) 0.0419(13) Uani 1 1 d . . . . .
C12 C 1.1971(8) 0.5183(5) 0.6188(5) 0.058(2) Uani 1 1 d . . . . .
H12A H 1.190546 0.533644 0.572446 0.088 Uiso 1 1 calc GR . . . .
H12B H 1.274553 0.528348 0.637959 0.088 Uiso 1 1 calc GR . . . .
H12C H 1.140498 0.542898 0.643923 0.088 Uiso 1 1 calc GR . . . .
F10 F 0.4426(5) 0.1367(6) 0.5822(5) 0.118(3) Uani 1 1 d . . . . .
C1 C 0.9910(5) 0.4319(3) 0.5103(3) 0.0323(13) Uani 1 1 d . . . . .
F17 F 0.6656(7) 0.1459(5) 0.8267(5) 0.127(4) Uani 1 1 d . . . . .
O12 O 0.4584(10) 0.8025(6) 0.8031(7) 0.049(3) Uani 0.602(5) 1 d D U P A 1
F9 F 0.4291(7) 0.3155(4) 0.7434(6) 0.132(4) Uani 1 1 d . . . . .
F26 F 0.598(2) 0.6152(10) 0.5820(7) 0.112(5) Uani 0.602(5) 1 d D U P A 1
F12 F 0.5944(7) 0.1077(6) 0.5377(5) 0.136(4) Uani 1 1 d . . . . .
O11 O 0.5619(17) 0.8041(7) 0.9344(8) 0.054(3) Uani 0.602(5) 1 d D U P A 1
N4 N 0.4010(8) 0.5492(3) 1.0206(4) 0.061(2) Uani 1 1 d . . . . .
C9 C 1.1749(6) 0.4406(4) 0.6219(4) 0.0450(17) Uani 1 1 d . . . . .
F7 F 0.5804(7) 0.3500(5) 0.7943(4) 0.122(3) Uani 1 1 d . . . . .
C31 C 0.8275(7) 0.2136(4) 0.8068(4) 0.0417(16) Uani 1 1 d . . . . .
F5 F 1.2887(7) 0.1916(6) 0.7274(5) 0.135(4) Uani 1 1 d . . . . .
F18 F 0.8263(7) 0.0975(3) 0.8415(4) 0.088(2) Uani 1 1 d . . . . .
F11 F 0.5662(10) 0.0704(5) 0.6315(6) 0.145(4) Uani 1 1 d . . . . .
C37 C 0.3484(13) 0.4832(5) 1.1156(5) 0.077(3) Uani 1 1 d . U . . .
H37 H 0.272506 0.478255 1.096307 0.092 Uiso 1 1 calc R . . . .
F29 F 0.7288(10) 0.8415(5) 0.5831(4) 0.067(2) Uani 0.602(5) 1 d D U P A 1
C5 C 1.0344(8) 0.5186(5) 0.2844(4) 0.055(2) Uani 1 1 d . . . . .
H5 H 1.028901 0.528731 0.238332 0.066 Uiso 1 1 calc R . . . .
C2 C 0.8984(5) 0.4033(3) 0.4702(3) 0.0324(13) Uani 1 1 d . . . . .
C11 C 1.1932(7) 0.4160(6) 0.6953(4) 0.053(2) Uani 1 1 d . . . . .
H11A H 1.148615 0.445489 0.723705 0.079 Uiso 1 1 calc GR . . . .
H11B H 1.274918 0.419204 0.709538 0.079 Uiso 1 1 calc GR . . . .
H11C H 1.167668 0.367800 0.698850 0.079 Uiso 1 1 calc GR . . . .
O9 O 0.7040(7) 0.6710(5) 0.9288(4) 0.081(2) Uani 1 1 d . . . . .
F15 F 0.9220(9) 0.3918(4) 0.9080(3) 0.115(3) Uani 1 1 d . . . . .
C3 C 0.9641(6) 0.4598(4) 0.3789(3) 0.0389(14) Uani 1 1 d . . . . .
C4 C 0.9556(8) 0.4741(5) 0.3099(4) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.896782 0.453523 0.281802 0.070 Uiso 1 1 calc R . . . .
C21 C 1.1220(6) 0.1668(4) 0.6624(4) 0.0474(18) Uani 1 1 d . . . . .
C6 C 1.1218(8) 0.5489(4) 0.3246(4) 0.0480(18) Uani 1 1 d . . . . .
H6 H 1.175730 0.578362 0.305281 0.058 Uiso 1 1 calc R . . . .
F3 F 1.1485(8) 0.1197(6) 0.4651(4) 0.131(4) Uani 1 1 d . . . . .
C41 C 0.5401(13) 0.5276(5) 1.1090(5) 0.075(3) Uani 1 1 d . U . . .
C33 C 0.7728(9) 0.1568(5) 0.8482(4) 0.054(2) Uani 1 1 d . . . . .
C7 C 1.1315(7) 0.5370(4) 0.3916(4) 0.0418(16) Uani 1 1 d . . . . .
H7 H 1.189301 0.559600 0.418876 0.050 Uiso 1 1 calc R . . . .
C26 C 0.6176(7) 0.1880(5) 0.6248(4) 0.0482(18) Uani 1 1 d . . . . .
C38 C 0.3754(14) 0.4567(6) 1.1754(6) 0.082(3) Uani 1 1 d . U . . .
H38 H 0.321461 0.429214 1.197055 0.099 Uiso 1 1 calc R . . . .
C13 C 0.9297(6) 0.4679(4) 0.6422(3) 0.0387(14) Uani 1 1 d . . . . .
H13A H 0.850344 0.457978 0.626336 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.946969 0.516818 0.634117 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.939339 0.458369 0.689903 0.058 Uiso 1 1 calc GR . . . .
C19 C 1.0441(7) 0.1742(4) 0.5489(4) 0.0403(15) Uani 1 1 d . . . . .
C24 C 0.6058(8) 0.2929(5) 0.6943(4) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.7718(7) 0.2780(4) 0.4419(4) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.838529 0.248378 0.453057 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.773214 0.293178 0.395679 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.701170 0.251784 0.447795 0.083 Uiso 1 1 calc GR . . . .
C61 C 0.7380(10) 0.8496(8) 0.6478(6) 0.042(2) Uani 0.602(5) 1 d D U P A 1
C23 C 1.2195(8) 0.1417(7) 0.7095(6) 0.074(3) Uani 1 1 d . . . . .
C25 C 0.5571(7) 0.2345(6) 0.6625(5) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.477673 0.226011 0.666885 0.072 Uiso 1 1 calc R . . . .
C22 C 1.0653(9) 0.1614(5) 0.4754(5) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.6443(6) 0.4033(4) 0.4791(4) 0.0451(16) Uani 1 1 d . . . . .
C28 C 0.5510(9) 0.1258(6) 0.5919(7) 0.074(3) Uani 1 1 d . . . . .
F16 F 0.7773(12) 0.1687(5) 0.9125(4) 0.159(5) Uani 1 1 d . . . . .
C30 C 0.8624(8) 0.2745(5) 0.8399(4) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.849727 0.279540 0.885710 0.066 Uiso 1 1 calc R . . . .
C35 C 0.4799(9) 0.5810(4) 0.9884(4) 0.051(2) Uani 1 1 d . . . . .
F4 F 1.2821(7) 0.0917(5) 0.6839(4) 0.114(3) Uani 1 1 d . . . . .
C16 C 0.5459(8) 0.3607(8) 0.5062(7) 0.085(4) Uani 1 1 d . . . . .
H16A H 0.545799 0.313978 0.487034 0.127 Uiso 1 1 calc GR . . . .
H16B H 0.472362 0.383358 0.494208 0.127 Uiso 1 1 calc GR . . . .
H16C H 0.556943 0.357480 0.554591 0.127 Uiso 1 1 calc GR . . . .
N3 N 0.6264(10) 0.5580(5) 1.0753(4) 0.082(3) Uani 1 1 d . . . . .
F33 F 0.9091(11) 0.8947(9) 0.9509(6) 0.101(4) Uani 0.602(5) 1 d D U P A 1
F13 F 1.0847(11) 0.3779(6) 0.8616(6) 0.155(4) Uani 1 1 d . . . . .
C55 C 0.4454(16) 0.8451(10) 1.0180(8) 0.110(4) Uani 0.602(5) 1 d D U P A 1
C64 C 0.8949(11) 0.7061(8) 0.7978(10) 0.063(3) Uani 0.602(5) 1 d D U P A 1
C32 C 0.9630(14) 0.3874(6) 0.8483(5) 0.084(4) Uani 1 1 d . . . . .
C27 C 0.5348(9) 0.3411(7) 0.7360(5) 0.070(3) Uani 1 1 d . . . . .
F27 F 0.6283(18) 0.5569(8) 0.6745(9) 0.139(5) Uani 0.602(5) 1 d D U P A 1
F23 F 0.296(2) 0.8711(15) 0.7319(10) 0.121(6) Uani 0.602(5) 1 d D U P A 1
C29 C 0.9152(9) 0.3276(4) 0.8070(4) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.6128(7) 0.4151(6) 0.4041(4) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.679674 0.433639 0.382908 0.093 Uiso 1 1 calc GR . . . .
H15B H 0.549174 0.448254 0.398892 0.093 Uiso 1 1 calc GR . . . .
H15C H 0.589725 0.371013 0.383317 0.093 Uiso 1 1 calc GR . . . .
C34 C 0.5977(10) 0.5830(5) 1.0158(4) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.6593(10) 0.4698(6) 0.5165(6) 0.088(4) Uani 1 1 d . . . . .
H17A H 0.677983 0.459833 0.563512 0.132 Uiso 1 1 calc GR . . . .
H17B H 0.587923 0.496686 0.511873 0.132 Uiso 1 1 calc GR . . . .
H17C H 0.721829 0.496630 0.498714 0.132 Uiso 1 1 calc GR . . . .
C36 C 0.4317(11) 0.5185(4) 1.0806(4) 0.063(2) Uani 1 1 d . U . . .
C20 C 1.1293(8) 0.1543(5) 0.5947(4) 0.055(2) Uani 1 1 d . . . . .
H20 H 1.195067 0.131255 0.579962 0.066 Uiso 1 1 calc R . . . .
F31 F 0.9747(19) 0.9229(10) 0.8592(8) 0.127(5) Uani 0.602(5) 1 d D U P A 1
C10 C 1.2555(6) 0.3997(6) 0.5787(4) 0.059(2) Uani 1 1 d . . . . .
H10A H 1.232631 0.350833 0.577355 0.088 Uiso 1 1 calc GR . . . .
H10B H 1.334646 0.403686 0.597521 0.088 Uiso 1 1 calc GR . . . .
H10C H 1.250432 0.418667 0.533543 0.088 Uiso 1 1 calc GR . . . .
C66 C 0.9687(14) 0.6528(10) 0.7599(9) 0.097(4) Uani 0.602(5) 1 d D U P A 1
F20 F 0.5442(17) 0.8478(11) 1.0553(7) 0.131(5) Uani 0.602(5) 1 d D U P A 1
F28 F 0.8450(8) 0.8598(7) 0.6663(7) 0.083(3) Uani 0.602(5) 1 d D U P A 1
C65 C 0.9598(13) 0.8707(9) 0.8988(8) 0.092(4) Uani 0.602(5) 1 d D U P A 1
C47 C 0.3514(19) 0.5529(10) 0.8582(11) 0.083(4) Uani 0.602(5) 1 d D U P A 1
C53 C 0.3666(17) 0.8391(8) 0.9001(8) 0.073(3) Uani 0.602(5) 1 d . U P A 1
H53 H 0.296286 0.855379 0.915757 0.087 Uiso 0.602(5) 1 calc R . P A 1
F21 F 0.3980(19) 0.9073(8) 1.0251(9) 0.133(5) Uani 0.602(5) 1 d D U P A 1
C58 C 0.6462(12) 0.7351(8) 0.6526(6) 0.047(2) Uani 0.602(5) 1 d . U P A 1
H58 H 0.655679 0.732113 0.606288 0.056 Uiso 0.602(5) 1 calc R . P A 1
C54 C 0.3774(13) 0.8249(9) 0.8341(7) 0.074(3) Uani 0.602(5) 1 d D U P A 1
F22 F 0.1821(13) 0.8715(12) 0.8122(8) 0.154(5) Uani 0.602(5) 1 d D U P A 1
C63 C 0.9510(13) 0.7633(11) 0.8291(9) 0.067(3) Uani 0.602(5) 1 d . U P A 1
H63 H 1.031186 0.769922 0.825903 0.080 Uiso 0.602(5) 1 calc R . P A 1
F32 F 1.0618(13) 0.8514(10) 0.9228(8) 0.116(4) Uani 0.602(5) 1 d D U P A 1
F34 F 0.9919(14) 0.5993(9) 0.8001(10) 0.122(5) Uani 0.602(5) 1 d D U P A 1
C52 C 0.4634(15) 0.8286(8) 0.9433(7) 0.070(3) Uani 0.602(5) 1 d D U P A 1
C57 C 0.5988(14) 0.6783(8) 0.6868(6) 0.057(3) Uani 0.602(5) 1 d D U P A 1
C59 C 0.6779(11) 0.7937(6) 0.6868(5) 0.038(2) Uani 0.602(5) 1 d D U P A 1
C62 C 0.8866(10) 0.8107(9) 0.8655(8) 0.059(3) Uani 0.602(5) 1 d D U P A 1
F25 F 0.4850(17) 0.5806(12) 0.6475(10) 0.129(5) Uani 0.602(5) 1 d D U P A 1
C49 C 0.305(2) 0.5901(13) 0.7959(11) 0.090(6) Uani 0.602(5) 1 d D U P A 1
H49A H 0.271299 0.634543 0.807993 0.135 Uiso 0.602(5) 1 calc GR . P A 1
H49B H 0.245798 0.561396 0.772709 0.135 Uiso 0.602(5) 1 calc GR . P A 1
H49C H 0.367578 0.598328 0.766682 0.135 Uiso 0.602(5) 1 calc GR . P A 1
C50 C 0.462(2) 0.5097(11) 0.8362(11) 0.094(5) Uani 0.602(5) 1 d D U P A 1
H50A H 0.523126 0.542077 0.825188 0.141 Uiso 0.602(5) 1 calc GR . P A 1
H50B H 0.440402 0.481180 0.797289 0.141 Uiso 0.602(5) 1 calc GR . P A 1
H50C H 0.490762 0.479674 0.872798 0.141 Uiso 0.602(5) 1 calc GR . P A 1
F19 F 0.3476(18) 0.8176(10) 1.0345(8) 0.148(5) Uani 0.602(5) 1 d D U P A 1
C39 C 0.4829(16) 0.4696(6) 1.2056(6) 0.097(3) Uani 1 1 d . U . . .
H39 H 0.497903 0.453946 1.249840 0.116 Uiso 1 1 calc R . . . .
C60 C 0.5798(17) 0.6123(9) 0.6448(7) 0.098(4) Uani 0.602(5) 1 d D U P A 1
C48 C 0.269(2) 0.5039(11) 0.8777(13) 0.095(6) Uani 0.602(5) 1 d D U P A 1
H48A H 0.305374 0.472832 0.911336 0.143 Uiso 0.602(5) 1 calc GR . P A 1
H48B H 0.241232 0.476778 0.839068 0.143 Uiso 0.602(5) 1 calc GR . P A 1
H48C H 0.205003 0.528243 0.896307 0.143 Uiso 0.602(5) 1 calc GR . P A 1
C44 C 0.877(2) 0.573(2) 1.0751(15) 0.149(7) Uani 0.602(5) 1 d D U P A 1
H44A H 0.815387 0.562992 1.104171 0.224 Uiso 0.602(5) 1 calc R . P A 1
H44B H 0.889701 0.533245 1.046524 0.224 Uiso 0.602(5) 1 calc R . P A 1
H44C H 0.948204 0.583198 1.102138 0.224 Uiso 0.602(5) 1 calc R . P A 1
C56 C 0.2718(15) 0.8440(13) 0.7891(8) 0.121(5) Uani 0.602(5) 1 d D U P A 1
F24 F 0.2240(16) 0.7851(14) 0.7710(12) 0.152(5) Uani 0.602(5) 1 d D U P A 1
C51 C 0.2905(19) 0.6665(11) 0.9417(11) 0.078(5) Uani 0.602(5) 1 d D U P A 1
H51A H 0.319394 0.705721 0.968696 0.116 Uiso 0.602(5) 1 calc GR . P A 1
H51B H 0.244944 0.636034 0.968737 0.116 Uiso 0.602(5) 1 calc GR . P A 1
H51C H 0.242145 0.683756 0.903846 0.116 Uiso 0.602(5) 1 calc GR . P A 1
C46 C 0.751(2) 0.5446(13) 0.9179(12) 0.110(5) Uani 0.602(5) 1 d D U P A 1
H46A H 0.685370 0.540698 0.885556 0.165 Uiso 0.602(5) 1 calc GR . P A 1
H46B H 0.761421 0.500910 0.942241 0.165 Uiso 0.602(5) 1 calc GR . P A 1
H46C H 0.820677 0.554694 0.894627 0.165 Uiso 0.602(5) 1 calc GR . P A 1
F35 F 0.9136(14) 0.6344(9) 0.7024(8) 0.123(4) Uani 0.602(5) 1 d D U P A 1
C40 C 0.5719(16) 0.5046(7) 1.1748(6) 0.100(3) Uani 1 1 d . U . . .
H40 H 0.645930 0.512038 1.195842 0.120 Uiso 1 1 calc R . . . .
F36 F 1.0667(12) 0.6796(8) 0.7426(11) 0.127(4) Uani 0.602(5) 1 d D U P A 1
C45 C 0.773(3) 0.7027(16) 1.0830(15) 0.146(7) Uani 0.602(5) 1 d D U P A 1
H45A H 0.768554 0.745572 1.056840 0.219 Uiso 0.602(5) 1 calc GR . P A 1
H45B H 0.817140 0.711227 1.125041 0.219 Uiso 0.602(5) 1 calc GR . P A 1
H45C H 0.695236 0.687525 1.091891 0.219 Uiso 0.602(5) 1 calc GR . P A 1
C42 C 0.847(2) 0.6326(18) 1.0347(13) 0.142(6) Uani 0.602(5) 1 d D U P A 1
C43 C 0.936(2) 0.652(2) 0.9886(16) 0.151(8) Uani 0.602(5) 1 d D U P A 1
H43A H 0.951551 0.612899 0.959794 0.226 Uiso 0.602(5) 1 calc GR . P A 1
H43B H 1.007036 0.665185 1.014326 0.226 Uiso 0.602(5) 1 calc GR . P A 1
H43C H 0.909119 0.691747 0.961337 0.226 Uiso 0.602(5) 1 calc GR . P A 1
C2AA C 0.631(3) 0.818(3) 0.9922(19) 0.129(6) Uani 0.398(5) 1 d D U P A 2
C1AA C 0.742(3) 0.842(3) 0.989(2) 0.128(7) Uani 0.398(5) 1 d D U P A 2
H1AA H 0.774521 0.864230 1.027652 0.154 Uiso 0.398(5) 1 calc R . P A 2
C0AA C 0.812(3) 0.836(3) 0.936(2) 0.132(6) Uani 0.398(5) 1 d D U P A 2
C5AA C 0.395(3) 0.7630(17) 0.7562(15) 0.099(5) Uani 0.398(5) 1 d D U P A 2
C3AA C 0.503(3) 0.6716(14) 0.7018(13) 0.081(5) Uani 0.398(5) 1 d D U P A 2
C4AA C 0.409(3) 0.7130(15) 0.7082(15) 0.093(5) Uani 0.398(5) 1 d D U P A 2
H4AA H 0.346804 0.706667 0.676254 0.112 Uiso 0.398(5) 1 calc R . P A 2
C8AA C 0.760(3) 0.7949(14) 0.7114(13) 0.087(5) Uani 0.398(5) 1 d D U P A 2
C7AA C 0.843(3) 0.7433(14) 0.7106(13) 0.091(5) Uani 0.398(5) 1 d D U P A 2
H7AA H 0.891751 0.740863 0.674871 0.109 Uiso 0.398(5) 1 calc R . P A 2
C6AA C 0.854(3) 0.6949(16) 0.7615(14) 0.086(5) Uani 0.398(5) 1 d D U P A 2
C1A C 0.750(5) 0.846(2) 0.6513(16) 0.087(5) Uani 0.398(5) 1 d D U P A 2
F1A F 0.828(2) 0.8445(9) 0.6150(10) 0.099(5) Uani 0.398(5) 1 d . U P A 2
F1B F 0.677(2) 0.8091(9) 0.6129(8) 0.100(4) Uani 0.398(5) 1 d . U P A 2
F1C F 0.721(3) 0.9074(14) 0.6667(13) 0.095(6) Uani 0.398(5) 1 d . U P A 2
C1B C 0.526(3) 0.6264(15) 0.6391(12) 0.070(4) Uani 0.398(5) 1 d D U P A 2
F1D F 0.612(2) 0.6270(16) 0.5993(12) 0.099(6) Uani 0.398(5) 1 d . U P A 2
F1E F 0.5241(19) 0.5598(9) 0.6638(10) 0.067(4) Uani 0.398(5) 1 d . U P A 2
F1F F 0.4346(15) 0.6324(9) 0.6158(9) 0.081(4) Uani 0.398(5) 1 d . U P A 2
C1C C 0.281(3) 0.806(2) 0.757(2) 0.108(5) Uani 0.398(5) 1 d D U P A 2
F1G F 0.276(4) 0.869(2) 0.7490(17) 0.119(7) Uani 0.398(5) 1 d . U P A 2
F1H F 0.215(2) 0.7754(14) 0.7182(11) 0.117(5) Uani 0.398(5) 1 d . U P A 2
F1I F 0.221(2) 0.7946(13) 0.8122(11) 0.110(5) Uani 0.398(5) 1 d . U P A 2
O12A O 0.450(3) 0.7795(16) 0.8082(15) 0.089(6) Uani 0.398(5) 1 d . U P A 2
C1D C 0.974(3) 0.659(2) 0.7603(19) 0.092(4) Uani 0.398(5) 1 d D U P A 2
F1J F 1.010(2) 0.6507(12) 0.7023(9) 0.101(4) Uani 0.398(5) 1 d . U P A 2
F1K F 1.0460(18) 0.6696(13) 0.8054(10) 0.106(5) Uani 0.398(5) 1 d . U P A 2
F1L F 0.951(2) 0.5857(12) 0.7649(11) 0.099(5) Uani 0.398(5) 1 d . U P A 2
C1E C 0.928(4) 0.862(4) 0.909(3) 0.156(7) Uani 0.398(5) 1 d D U P A 2
F1M F 0.930(3) 0.9232(19) 0.9803(19) 0.166(7) Uani 0.398(5) 1 d . U P A 2
F1N F 1.000(3) 0.840(2) 0.9477(19) 0.166(7) Uani 0.398(5) 1 d . U P A 2
F1O F 0.929(2) 0.921(2) 0.879(2) 0.148(8) Uani 0.398(5) 1 d . U P A 2
C45A C 0.713(3) 0.714(2) 1.0899(16) 0.097(7) Uani 0.398(5) 1 d D U P A 2
H45D H 0.636673 0.715036 1.066778 0.145 Uiso 0.398(5) 1 calc GR . P A 2
H45E H 0.742856 0.761306 1.094653 0.145 Uiso 0.398(5) 1 calc GR . P A 2
H45F H 0.707517 0.693311 1.133962 0.145 Uiso 0.398(5) 1 calc GR . P A 2
C42A C 0.813(2) 0.6605(16) 1.0407(12) 0.090(5) Uani 0.398(5) 1 d D U P A 2
C43A C 0.899(2) 0.7070(19) 1.0085(12) 0.082(6) Uani 0.398(5) 1 d D U P A 2
H43D H 0.971371 0.707148 1.035479 0.123 Uiso 0.398(5) 1 calc GR . P A 2
H43E H 0.868021 0.754328 1.005340 0.123 Uiso 0.398(5) 1 calc GR . P A 2
H43F H 0.911467 0.689685 0.964004 0.123 Uiso 0.398(5) 1 calc GR . P A 2
C44A C 0.880(2) 0.623(2) 1.0902(14) 0.095(7) Uani 0.398(5) 1 d D U P A 2
H44D H 0.830841 0.591745 1.113546 0.142 Uiso 0.398(5) 1 calc R . P A 2
H44E H 0.939651 0.596550 1.069223 0.142 Uiso 0.398(5) 1 calc R . P A 2
H44F H 0.917047 0.656125 1.121996 0.142 Uiso 0.398(5) 1 calc R . P A 2
C46A C 0.804(2) 0.5430(15) 0.9558(13) 0.083(5) Uani 0.398(5) 1 d D U P A 2
H46D H 0.751658 0.504948 0.942841 0.125 Uiso 0.398(5) 1 calc GR . P A 2
H46E H 0.853766 0.528830 0.994386 0.125 Uiso 0.398(5) 1 calc GR . P A 2
H46F H 0.851400 0.554243 0.918891 0.125 Uiso 0.398(5) 1 calc GR . P A 2
C1F C 0.553(5) 0.798(3) 1.051(2) 0.141(6) Uani 0.398(5) 1 d D U P A 2
F1P F 0.476(3) 0.889(2) 1.0295(15) 0.153(8) Uani 0.398(5) 1 d . U P A 2
F1Q F 0.456(2) 0.7849(14) 1.0549(8) 0.123(6) Uani 0.398(5) 1 d . U P A 2
F1R F 0.616(3) 0.8466(17) 1.1059(12) 0.148(7) Uani 0.398(5) 1 d . U P A 2
C50A C 0.528(2) 0.5207(11) 0.8435(11) 0.057(4) Uani 0.398(5) 1 d D U P A 2
H50D H 0.568981 0.555952 0.819372 0.085 Uiso 0.398(5) 1 calc GR . P A 2
H50E H 0.525270 0.477296 0.818302 0.085 Uiso 0.398(5) 1 calc GR . P A 2
H50F H 0.567273 0.513009 0.887095 0.085 Uiso 0.398(5) 1 calc GR . P A 2
C48A C 0.337(3) 0.4866(12) 0.8755(12) 0.068(5) Uani 0.398(5) 1 d D U P A 2
H48D H 0.380611 0.466399 0.913764 0.101 Uiso 0.398(5) 1 calc GR . P A 2
H48E H 0.329872 0.452467 0.839526 0.101 Uiso 0.398(5) 1 calc GR . P A 2
H48F H 0.260184 0.499720 0.888301 0.101 Uiso 0.398(5) 1 calc GR . P A 2
C47A C 0.396(2) 0.5475(10) 0.8532(9) 0.053(4) Uani 0.398(5) 1 d D U P A 2
C49A C 0.345(2) 0.5744(12) 0.7879(9) 0.054(5) Uani 0.398(5) 1 d D U P A 2
H49D H 0.261299 0.573657 0.787974 0.081 Uiso 0.398(5) 1 calc GR . P A 2
H49E H 0.370014 0.544941 0.751857 0.081 Uiso 0.398(5) 1 calc GR . P A 2
H49F H 0.371513 0.621984 0.781291 0.081 Uiso 0.398(5) 1 calc GR . P A 2
C51A C 0.2675(16) 0.6472(12) 0.9299(14) 0.049(5) Uani 0.398(5) 1 d D U P A 2
H51D H 0.267793 0.662208 0.976259 0.074 Uiso 0.398(5) 1 calc GR . P A 2
H51E H 0.212898 0.608888 0.922495 0.074 Uiso 0.398(5) 1 calc GR . P A 2
H51F H 0.244570 0.685969 0.900706 0.074 Uiso 0.398(5) 1 calc GR . P A 2
O13A O 0.580(5) 0.672(2) 0.7454(13) 0.074(7) Uani 0.398(5) 1 d D U P A 2
O14A O 0.671(4) 0.8083(18) 0.7500(12) 0.076(7) Uani 0.398(5) 1 d D U P A 2
O15A O 0.803(2) 0.690(2) 0.810(2) 0.074(7) Uani 0.398(5) 1 d D U P A 2
O11A O 0.560(4) 0.804(3) 0.933(2) 0.123(8) Uani 0.398(5) 1 d . U P A 2
O16A O 0.778(3) 0.818(2) 0.873(2) 0.121(8) Uani 0.398(5) 1 d D U 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
Eu1 P1 3.5794(15) . ?
Eu1 O1 2.315(5) . ?
Eu1 O7 2.415(5) . ?
Eu1 O8 2.419(5) . ?
Eu1 O3 2.399(5) . ?
Eu1 O5 2.391(5) . ?
Eu1 O2 2.347(5) . ?
Eu1 O4 2.404(5) . ?
Eu1 O6 2.393(5) . ?
Eu2 O16 2.395(10) . ?
Eu2 O14 2.412(9) . ?
Eu2 O13 2.410(7) . ?
Eu2 O10 2.319(6) . ?
Eu2 O12 2.405(10) . ?
Eu2 O11 2.396(11) . ?
Eu2 O9 2.317(7) . ?
Eu2 O12A 2.27(3) . ?
Eu2 O13A 2.389(13) . ?
Eu2 O15A 2.395(14) . ?
Eu2 O11A 2.37(4) . ?
Eu2 O16A 2.39(2) . ?
P1 O1 1.517(5) . ?
P1 C1 1.842(7) . ?
P1 C9 1.842(7) . ?
P1 C13 1.795(7) . ?
P2 O2 1.493(5) . ?
P2 C2 1.833(6) . ?
P2 C18 1.774(8) . ?
P2 C14 1.848(7) . ?
P4 O10 1.477(7) . ?
P4 C35 1.842(9) . ?
P4 C47 1.772(16) . ?
P4 C51 1.825(17) . ?
P4 C47A 1.806(16) . ?
P4 C51A 1.827(19) . ?
P3 O9 1.458(8) . ?
P3 C34 1.845(10) . ?
P3 C46 1.82(2) . ?
P3 C42 1.82(2) . ?
P3 C42A 1.84(2) . ?
P3 C46A 1.72(2) . ?
O7 C29 1.239(9) . ?
O16 C62 1.234(12) . ?
N1 C8 1.335(9) . ?
N1 C1 1.329(8) . ?
O8 C31 1.224(9) . ?
O14 C59 1.234(12) . ?
F6 C23 1.338(12) . ?
F8 C27 1.310(13) . ?
O3 C19 1.256(9) . ?
F30 C61 1.317(13) . ?
O5 C24 1.254(11) . ?
O4 C21 1.250(10) . ?
O15 C64 1.222(13) . ?
C8 C3 1.413(10) . ?
C8 C7 1.431(9) . ?
O13 C57 1.235(12) . ?
O6 C26 1.243(9) . ?
F1 C22 1.320(12) . ?
F14 C32 1.225(14) . ?
F2 C22 1.318(12) . ?
N2 C2 1.331(9) . ?
N2 C3 1.360(9) . ?
C12 C9 1.524(12) . ?
F10 C28 1.285(12) . ?
C1 C2 1.420(9) . ?
F17 C33 1.314(13) . ?
O12 C54 1.243(12) . ?
F9 C27 1.345(14) . ?
F26 C60 1.299(13) . ?
F12 C28 1.284(14) . ?
O11 C52 1.265(13) . ?
N4 C35 1.312(11) . ?
N4 C36 1.376(12) . ?
C9 C11 1.559(11) . ?
C9 C10 1.539(12) . ?
F7 C27 1.273(13) . ?
C31 C33 1.541(11) . ?
C31 C30 1.401(11) . ?
F5 C23 1.294(15) . ?
F18 C33 1.313(11) . ?
F11 C28 1.339(16) . ?
C37 C38 1.331(16) . ?
C37 C36 1.411(15) . ?
F29 C61 1.314(12) . ?
C5 C4 1.380(12) . ?
C5 C6 1.392(13) . ?
F15 C32 1.328(12) . ?
C3 C4 1.417(10) . ?
C21 C23 1.517(12) . ?
C21 C20 1.397(12) . ?
C6 C7 1.369(11) . ?
F3 C22 1.287(12) . ?
C41 N3 1.381(15) . ?
C41 C36 1.367(17) . ?
C41 C40 1.427(16) . ?
C33 F16 1.319(11) . ?
C26 C25 1.397(13) . ?
C26 C28 1.557(13) . ?
C38 C39 1.38(2) . ?
C19 C22 1.539(10) . ?
C19 C20 1.370(12) . ?
C24 C25 1.399(15) . ?
C24 C27 1.532(13) . ?
C61 F28 1.295(12) . ?
C61 C59 1.531(11) . ?
C23 F4 1.332(14) . ?
C14 C16 1.541(13) . ?
C14 C15 1.552(10) . ?
C14 C17 1.494(13) . ?
C30 C29 1.386(12) . ?
C35 C34 1.450(15) . ?
N3 C34 1.319(12) . ?
F33 C65 1.323(13) . ?
F13 C32 1.440(18) . ?
C55 F20 1.338(13) . ?
C55 F21 1.332(13) . ?
C55 C52 1.569(12) . ?
C55 F19 1.319(13) . ?
C64 C66 1.570(13) . ?
C64 C63 1.41(2) . ?
C32 C29 1.509(13) . ?
F27 C60 1.335(13) . ?
F23 C56 1.312(13) . ?
F31 C65 1.305(13) . ?
C66 F34 1.332(13) . ?
C66 F35 1.340(13) . ?
C66 F36 1.321(13) . ?
C65 F32 1.310(13) . ?
C65 C62 1.565(12) . ?
C47 C49 1.52(2) . ?
C47 C50 1.63(3) . ?
C47 C48 1.42(2) . ?
C53 C54 1.37(2) . ?
C53 C52 1.40(3) . ?
C58 C57 1.424(19) . ?
C58 C59 1.364(17) . ?
C54 C56 1.530(13) . ?
F22 C56 1.286(13) . ?
C63 C62 1.42(2) . ?
C57 C60 1.538(12) . ?
F25 C60 1.268(13) . ?
C39 C40 1.41(2) . ?
C44 C42 1.44(3) . ?
C56 F24 1.307(14) . ?
C45 C42 1.90(4) . ?
C42 C43 1.49(3) . ?
C2AA C1AA 1.379(14) . ?
C2AA C1F 1.576(14) . ?
C2AA O11A 1.44(6) . ?
C1AA C0AA 1.384(14) . ?
C0AA C1E 1.572(14) . ?
C0AA O16A 1.37(5) . ?
C5AA C4AA 1.384(14) . ?
C5AA C1C 1.563(14) . ?
C5AA O12A 1.24(4) . ?
C3AA C4AA 1.371(14) . ?
C3AA C1B 1.573(14) . ?
C3AA O13A 1.22(5) . ?
C8AA C7AA 1.383(14) . ?
C8AA C1A 1.563(14) . ?
C8AA O14A 1.36(5) . ?
C7AA C6AA 1.389(14) . ?
C6AA C1D 1.563(14) . ?
C6AA O15A 1.19(5) . ?
C1A F1A 1.21(5) . ?
C1A F1B 1.32(5) . ?
C1A F1C 1.27(4) . ?
C1B F1D 1.33(4) . ?
C1B F1E 1.38(3) . ?
C1B F1F 1.14(4) . ?
C1C F1G 1.24(5) . ?
C1C F1H 1.21(5) . ?
C1C F1I 1.37(4) . ?
C1D F1J 1.28(4) . ?
C1D F1K 1.22(4) . ?
C1D F1L 1.45(5) . ?
C1E F1M 1.86(7) . ?
C1E F1N 1.19(8) . ?
C1E F1O 1.29(8) . ?
C45A C42A 1.89(4) . ?
C42A C43A 1.52(3) . ?
C42A C44A 1.43(3) . ?
C1F F1Q 1.17(5) . ?
C1F F1R 1.60(6) . ?
C50A C47A 1.64(3) . ?
C48A C47A 1.45(2) . ?
C47A C49A 1.50(2) . ?

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 P1 16.74(12) . . ?
O1 Eu1 O7 76.26(17) . . ?
O1 Eu1 O8 141.32(17) . . ?
O1 Eu1 O3 76.01(17) . . ?
O1 Eu1 O5 118.57(17) . . ?
O1 Eu1 O2 72.32(17) . . ?
O1 Eu1 O4 82.00(18) . . ?
O1 Eu1 O6 142.66(16) . . ?
O7 Eu1 P1 71.22(13) . . ?
O7 Eu1 O8 72.16(18) . . ?
O8 Eu1 P1 142.90(13) . . ?
O3 Eu1 P1 87.99(13) . . ?
O3 Eu1 O7 142.89(19) . . ?
O3 Eu1 O8 118.99(19) . . ?
O3 Eu1 O4 71.53(18) . . ?
O5 Eu1 P1 102.04(14) . . ?
O5 Eu1 O7 72.1(2) . . ?
O5 Eu1 O8 71.80(19) . . ?
O5 Eu1 O3 143.97(19) . . ?
O5 Eu1 O4 139.34(19) . . ?
O5 Eu1 O6 73.74(19) . . ?
O2 Eu1 P1 61.76(13) . . ?
O2 Eu1 O7 111.8(2) . . ?
O2 Eu1 O8 140.78(18) . . ?
O2 Eu1 O3 82.31(18) . . ?
O2 Eu1 O5 72.77(19) . . ?
O2 Eu1 O4 147.06(18) . . ?
O2 Eu1 O6 79.43(19) . . ?
O4 Eu1 P1 96.88(14) . . ?
O4 Eu1 O7 80.6(2) . . ?
O4 Eu1 O8 71.42(18) . . ?
O6 Eu1 P1 139.86(13) . . ?
O6 Eu1 O7 138.33(18) . . ?
O6 Eu1 O8 75.02(18) . . ?
O6 Eu1 O3 76.46(17) . . ?
O6 Eu1 O4 112.2(2) . . ?
O16 Eu2 O14 73.1(5) . . ?
O16 Eu2 O13 135.5(5) . . ?
O16 Eu2 O12 113.0(5) . . ?
O16 Eu2 O11 74.7(6) . . ?
O14 Eu2 O13 71.6(6) . . ?
O14 Eu2 O12 72.1(5) . . ?
O10 Eu2 O16 144.5(3) . . ?
O10 Eu2 O14 139.9(4) . . ?
O10 Eu2 O13 78.5(4) . . ?
O10 Eu2 O12 77.3(3) . . ?
O10 Eu2 O11 76.8(5) . . ?
O10 Eu2 O13A 79.8(11) . . ?
O10 Eu2 O15A 122.3(12) . . ?
O10 Eu2 O11A 76.5(12) . . ?
O10 Eu2 O16A 146.6(11) . . ?
O12 Eu2 O13 80.5(7) . . ?
O11 Eu2 O14 116.5(6) . . ?
O11 Eu2 O13 146.7(7) . . ?
O11 Eu2 O12 72.7(6) . . ?
O9 Eu2 O16 81.9(4) . . ?
O9 Eu2 O14 143.1(5) . . ?
O9 Eu2 O13 112.5(6) . . ?
O9 Eu2 O10 73.2(3) . . ?
O9 Eu2 O12 144.1(3) . . ?
O9 Eu2 O11 81.0(5) . . ?
O9 Eu2 O13A 111.6(13) . . ?
O9 Eu2 O15A 71.3(13) . . ?
O9 Eu2 O11A 81.6(15) . . ?
O9 Eu2 O16A 85.5(13) . . ?
O12A Eu2 O10 67.0(7) . . ?
O12A Eu2 O9 136.9(7) . . ?
O12A Eu2 O13A 77.3(17) . . ?
O12A Eu2 O15A 146.0(14) . . ?
O12A Eu2 O11A 73.9(17) . . ?
O12A Eu2 O16A 120.2(15) . . ?
O13A Eu2 O15A 73.2(17) . . ?
O11A Eu2 O13A 148.0(19) . . ?
O11A Eu2 O15A 138.2(18) . . ?
O11A Eu2 O16A 75.1(17) . . ?
O16A Eu2 O13A 132.9(16) . . ?
O16A Eu2 O15A 71.8(16) . . ?
O1 P1 Eu1 26.08(17) . . ?
O1 P1 C1 110.7(3) . . ?
O1 P1 C9 108.0(3) . . ?
O1 P1 C13 114.1(3) . . ?
C1 P1 Eu1 110.8(2) . . ?
C1 P1 C9 110.0(3) . . ?
C9 P1 Eu1 128.1(3) . . ?
C13 P1 Eu1 89.8(2) . . ?
C13 P1 C1 105.0(3) . . ?
C13 P1 C9 109.0(4) . . ?
O2 P2 C2 111.7(3) . . ?
O2 P2 C18 112.2(4) . . ?
O2 P2 C14 109.6(3) . . ?
C2 P2 C14 108.1(3) . . ?
C18 P2 C2 105.5(4) . . ?
C18 P2 C14 109.6(4) . . ?
O10 P4 C35 115.8(4) . . ?
O10 P4 C47 115.1(8) . . ?
O10 P4 C51 103.1(9) . . ?
O10 P4 C47A 105.7(7) . . ?
O10 P4 C51A 112.9(9) . . ?
C47 P4 C35 111.8(8) . . ?
C47 P4 C51 106.4(11) . . ?
C51 P4 C35 103.0(8) . . ?
C47A P4 C35 106.1(7) . . ?
C47A P4 C51A 108.0(11) . . ?
C51A P4 C35 107.9(10) . . ?
O9 P3 C34 114.7(5) . . ?
O9 P3 C46 99.4(9) . . ?
O9 P3 C42 112.3(10) . . ?
O9 P3 C42A 99.9(10) . . ?
O9 P3 C46A 121.4(9) . . ?
C46 P3 C34 101.9(9) . . ?
C42 P3 C34 113.1(9) . . ?
C42 P3 C46 114.3(15) . . ?
C42A P3 C34 106.0(9) . . ?
C46A P3 C34 107.1(11) . . ?
C46A P3 C42A 106.1(15) . . ?
P1 O1 Eu1 137.2(3) . . ?
C29 O7 Eu1 133.5(5) . . ?
C62 O16 Eu2 131.3(11) . . ?
C1 N1 C8 119.3(6) . . ?
C31 O8 Eu1 132.7(5) . . ?
C59 O14 Eu2 136.1(10) . . ?
C19 O3 Eu1 133.7(5) . . ?
C24 O5 Eu1 134.0(6) . . ?
P2 O2 Eu1 149.4(3) . . ?
C21 O4 Eu1 134.8(5) . . ?
C64 O15 Eu2 133.5(12) . . ?
N1 C8 C3 120.7(6) . . ?
N1 C8 C7 119.8(7) . . ?
C3 C8 C7 119.5(7) . . ?
C57 O13 Eu2 131.5(11) . . ?
C26 O6 Eu1 133.5(5) . . ?
P4 O10 Eu2 163.4(5) . . ?
C2 N2 C3 118.5(6) . . ?
N1 C1 P1 112.9(5) . . ?
N1 C1 C2 120.5(6) . . ?
C2 C1 P1 126.7(5) . . ?
C54 O12 Eu2 129.6(11) . . ?
C52 O11 Eu2 129.5(12) . . ?
C35 N4 C36 119.1(10) . . ?
C12 C9 P1 114.9(6) . . ?
C12 C9 C11 109.0(7) . . ?
C12 C9 C10 111.6(7) . . ?
C11 C9 P1 103.2(5) . . ?
C10 C9 P1 108.4(5) . . ?
C10 C9 C11 109.4(7) . . ?
O8 C31 C33 113.0(7) . . ?
O8 C31 C30 129.9(7) . . ?
C30 C31 C33 117.1(6) . . ?
C38 C37 C36 120.6(14) . . ?
C4 C5 C6 121.6(8) . . ?
N2 C2 P2 109.8(5) . . ?
N2 C2 C1 120.8(6) . . ?
C1 C2 P2 129.2(5) . . ?
P3 O9 Eu2 163.1(6) . . ?
C8 C3 C4 120.0(6) . . ?
N2 C3 C8 120.0(6) . . ?
N2 C3 C4 120.0(6) . . ?
C5 C4 C3 118.7(8) . . ?
O4 C21 C23 114.5(8) . . ?
O4 C21 C20 127.4(8) . . ?
C20 C21 C23 118.0(8) . . ?
C7 C6 C5 121.2(8) . . ?
N3 C41 C40 115.8(13) . . ?
C36 C41 N3 122.1(9) . . ?
C36 C41 C40 122.1(11) . . ?
F17 C33 C31 110.6(8) . . ?
F17 C33 F16 109.4(10) . . ?
F18 C33 F17 106.0(9) . . ?
F18 C33 C31 110.4(7) . . ?
F18 C33 F16 105.3(10) . . ?
F16 C33 C31 114.7(8) . . ?
C6 C7 C8 118.9(7) . . ?
O6 C26 C25 127.7(8) . . ?
O6 C26 C28 114.1(8) . . ?
C25 C26 C28 118.2(8) . . ?
C37 C38 C39 119.2(12) . . ?
O3 C19 C22 114.6(7) . . ?
O3 C19 C20 128.5(7) . . ?
C20 C19 C22 116.9(7) . . ?
O5 C24 C25 126.5(8) . . ?
O5 C24 C27 112.0(9) . . ?
C25 C24 C27 121.5(9) . . ?
F30 C61 C59 110.3(12) . . ?
F29 C61 F30 98.2(11) . . ?
F29 C61 C59 114.5(11) . . ?
F28 C61 F30 108.6(13) . . ?
F28 C61 F29 108.9(12) . . ?
F28 C61 C59 115.0(10) . . ?
F6 C23 C21 112.3(7) . . ?
F5 C23 F6 107.2(10) . . ?
F5 C23 C21 111.5(10) . . ?
F5 C23 F4 107.5(9) . . ?
F4 C23 F6 104.5(10) . . ?
F4 C23 C21 113.3(10) . . ?
C26 C25 C24 124.2(8) . . ?
F1 C22 C19 109.3(7) . . ?
F2 C22 F1 104.3(9) . . ?
F2 C22 C19 110.9(7) . . ?
F3 C22 F1 109.0(9) . . ?
F3 C22 F2 107.5(9) . . ?
F3 C22 C19 115.2(9) . . ?
C16 C14 P2 106.3(6) . . ?
C16 C14 C15 106.8(8) . . ?
C15 C14 P2 113.1(6) . . ?
C17 C14 P2 107.9(5) . . ?
C17 C14 C16 110.2(10) . . ?
C17 C14 C15 112.4(8) . . ?
F10 C28 F11 108.4(11) . . ?
F10 C28 C26 113.5(10) . . ?
F12 C28 F10 110.6(11) . . ?
F12 C28 F11 104.4(12) . . ?
F12 C28 C26 111.1(9) . . ?
F11 C28 C26 108.4(10) . . ?
C29 C30 C31 121.0(7) . . ?
N4 C35 P4 108.5(7) . . ?
N4 C35 C34 120.0(8) . . ?
C34 C35 P4 131.5(6) . . ?
C34 N3 C41 117.0(11) . . ?
F20 C55 C52 112.8(14) . . ?
F21 C55 F20 104.6(18) . . ?
F21 C55 C52 111.6(14) . . ?
F19 C55 F20 127(2) . . ?
F19 C55 F21 87.9(15) . . ?
F19 C55 C52 109.3(14) . . ?
O15 C64 C66 112.1(13) . . ?
O15 C64 C63 129.0(16) . . ?
C63 C64 C66 118.5(13) . . ?
F14 C32 F15 110.6(10) . . ?
F14 C32 F13 101.0(12) . . ?
F14 C32 C29 116.2(9) . . ?
F15 C32 F13 104.1(11) . . ?
F15 C32 C29 114.1(10) . . ?
F13 C32 C29 109.4(10) . . ?
F8 C27 F9 105.1(8) . . ?
F8 C27 C24 109.8(8) . . ?
F9 C27 C24 111.6(10) . . ?
F7 C27 F8 111.3(12) . . ?
F7 C27 F9 106.3(10) . . ?
F7 C27 C24 112.4(8) . . ?
O7 C29 C30 128.7(8) . . ?
O7 C29 C32 113.7(8) . . ?
C30 C29 C32 117.4(7) . . ?
C35 C34 P3 128.0(6) . . ?
N3 C34 P3 110.6(9) . . ?
N3 C34 C35 121.3(9) . . ?
N4 C36 C37 120.0(12) . . ?
C41 C36 N4 119.8(9) . . ?
C41 C36 C37 119.9(10) . . ?
C19 C20 C21 121.8(7) . . ?
F34 C66 C64 107.9(15) . . ?
F34 C66 F35 113.1(19) . . ?
F35 C66 C64 110.4(15) . . ?
F36 C66 C64 112.4(14) . . ?
F36 C66 F34 108.5(17) . . ?
F36 C66 F35 104.6(17) . . ?
F33 C65 C62 110.1(12) . . ?
F31 C65 F33 107.4(17) . . ?
F31 C65 F32 107.1(17) . . ?
F31 C65 C62 113.4(15) . . ?
F32 C65 F33 104.2(15) . . ?
F32 C65 C62 114.1(14) . . ?
C49 C47 P4 106.1(14) . . ?
C49 C47 C50 105.4(18) . . ?
C50 C47 P4 103.9(13) . . ?
C48 C47 P4 123.4(17) . . ?
C48 C47 C49 109.4(18) . . ?
C48 C47 C50 107.2(18) . . ?
C54 C53 C52 117.2(13) . . ?
C59 C58 C57 119.5(10) . . ?
O12 C54 C53 132.6(17) . . ?
O12 C54 C56 113.1(13) . . ?
C53 C54 C56 114.2(13) . . ?
C64 C63 C62 119.3(13) . . ?
O11 C52 C55 112.9(14) . . ?
O11 C52 C53 132.2(14) . . ?
C53 C52 C55 114.8(13) . . ?
O13 C57 C58 131.2(13) . . ?
O13 C57 C60 114.2(12) . . ?
C58 C57 C60 114.6(10) . . ?
O14 C59 C61 115.1(11) . . ?
O14 C59 C58 128.1(12) . . ?
C58 C59 C61 116.3(10) . . ?
O16 C62 C65 113.6(13) . . ?
O16 C62 C63 132.3(14) . . ?
C63 C62 C65 114.0(12) . . ?
C38 C39 C40 124.2(12) . . ?
F26 C60 F27 112.5(19) . . ?
F26 C60 C57 118.5(13) . . ?
F27 C60 C57 111.9(14) . . ?
F25 C60 F26 104.8(18) . . ?
F25 C60 F27 86.6(17) . . ?
F25 C60 C57 118.2(16) . . ?
F23 C56 C54 114.4(16) . . ?
F22 C56 F23 112.1(17) . . ?
F22 C56 C54 121.7(15) . . ?
F22 C56 F24 97(2) . . ?
F24 C56 F23 102(2) . . ?
F24 C56 C54 105.7(18) . . ?
C39 C40 C41 113.7(15) . . ?
P3 C42 C45 96.6(17) . . ?
C44 C42 P3 112(2) . . ?
C44 C42 C45 112(2) . . ?
C44 C42 C43 113(3) . . ?
C43 C42 P3 100.7(17) . . ?
C43 C42 C45 120(3) . . ?
C1AA C2AA C1F 134(4) . . ?
C1AA C2AA O11A 121(3) . . ?
O11A C2AA C1F 105(3) . . ?
C2AA C1AA C0AA 128(3) . . ?
C1AA C0AA C1E 144(4) . . ?
O16A C0AA C1AA 126(4) . . ?
O16A C0AA C1E 87(3) . . ?
C4AA C5AA Eu2 99(2) . . ?
C4AA C5AA C1C 121(3) . . ?
C1C C5AA Eu2 140(2) . . ?
O12A C5AA Eu2 35.6(19) . . ?
O12A C5AA C4AA 134(3) . . ?
O12A C5AA C1C 105(3) . . ?
C4AA C3AA C1B 125(3) . . ?
O13A C3AA C4AA 119(3) . . ?
O13A C3AA C1B 116(3) . . ?
C3AA C4AA C5AA 127(3) . . ?
C7AA C8AA C1A 118(3) . . ?
O14A C8AA C7AA 134(3) . . ?
O14A C8AA C1A 107(3) . . ?
C8AA C7AA C6AA 121(2) . . ?
C7AA C6AA C1D 109(3) . . ?
O15A C6AA C7AA 130(3) . . ?
O15A C6AA C1D 118(3) . . ?
F1A C1A C8AA 115(3) . . ?
F1A C1A F1B 97(3) . . ?
F1A C1A F1C 113(4) . . ?
F1B C1A C8AA 98(3) . . ?
F1C C1A C8AA 114(3) . . ?
F1C C1A F1B 118(4) . . ?
F1D C1B C3AA 131(3) . . ?
F1D C1B F1E 105(3) . . ?
F1E C1B C3AA 103(2) . . ?
F1F C1B C3AA 94(2) . . ?
F1F C1B F1D 118(3) . . ?
F1F C1B F1E 102(3) . . ?
F1G C1C C5AA 123(4) . . ?
F1G C1C F1I 104(3) . . ?
F1H C1C C5AA 104(3) . . ?
F1H C1C F1G 112(4) . . ?
F1H C1C F1I 97(3) . . ?
F1I C1C C5AA 114(3) . . ?
C5AA O12A Eu2 126(3) . . ?
F1J C1D C6AA 114(3) . . ?
F1J C1D F1L 90(3) . . ?
F1K C1D C6AA 120(3) . . ?
F1K C1D F1J 117(3) . . ?
F1K C1D F1L 104(3) . . ?
F1L C1D C6AA 105(3) . . ?
C0AA C1E F1M 84(3) . . ?
F1N C1E C0AA 104(5) . . ?
F1N C1E F1M 75(4) . . ?
F1N C1E F1O 127(4) . . ?
F1O C1E C0AA 118(6) . . ?
F1O C1E F1M 79(4) . . ?
P3 C42A C45A 107.8(16) . . ?
C43A C42A P3 109.3(17) . . ?
C43A C42A C45A 110(2) . . ?
C44A C42A P3 121(3) . . ?
C44A C42A C45A 104(2) . . ?
C44A C42A C43A 104(2) . . ?
C2AA C1F F1R 97(3) . . ?
F1Q C1F C2AA 136(4) . . ?
F1Q C1F F1R 119(3) . . ?
C50A C47A P4 105.1(13) . . ?
C48A C47A P4 115.9(14) . . ?
C48A C47A C50A 104.4(19) . . ?
C48A C47A C49A 112.5(19) . . ?
C49A C47A P4 109.4(14) . . ?
C49A C47A C50A 108.9(17) . . ?
C3AA O13A Eu2 136(4) . . ?
C8AA O14A Eu2 124(3) . . ?
C6AA O15A Eu2 133(3) . . ?
C2AA O11A Eu2 123(3) . . ?
C0AA O16A Eu2 124(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.511
_oxdiff_exptl_absorpt_empirical_full_min 0.374
####################################################################### 
# 
# 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_GdhfaRR-B2QPO
_database_code_depnum_ccdc_archive 'CCDC 1980319'
loop_
_audit_author_name
_audit_author_address
'Makoto Tsurui'
;Graduate School of Chemical Sciences and Engineering, Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H31 F18 Gd N2 O8 P2'
_chemical_formula_sum            'C33 H31 F18 Gd N2 O8 P2'
_chemical_formula_weight         1144.79

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   11.6565(2)
_cell_length_b                   19.2883(3)
_cell_length_c                   20.1991(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.4630(10)
_cell_angle_gamma                90
_cell_volume                     4533.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.15
_cell_measurement_reflns_used    63823
_cell_measurement_theta_min      2.0350
_cell_measurement_theta_max      29.5760

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             2252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127032
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         29.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22700
_reflns_number_gt                21134
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+6.9472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         22700
_refine_ls_number_parameters     1437
_refine_ls_number_restraints     1119
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Gd01 Gd 0.12426(2) 0.27088(2) 0.34890(2) 0.03113(7) Uani 1 1 d . . . . .
Gd02 Gd 0.37384(3) 0.74535(2) 0.15714(2) 0.04046(9) Uani 1 1 d . . . . .
P003 P -0.02486(12) 0.42121(8) 0.40101(7) 0.0289(3) Uani 1 1 d . . . . .
P004 P 0.22454(13) 0.35853(9) 0.50475(8) 0.0343(3) Uani 1 1 d . . . . .
P005 P 0.58864(18) 0.62501(10) 0.08800(9) 0.0462(4) Uani 1 1 d . . . . .
P006 P 0.2745(2) 0.6209(2) 0.02563(15) 0.0878(10) Uani 1 1 d . U . . .
O007 O -0.0408(4) 0.2061(3) 0.3096(2) 0.0405(10) Uani 1 1 d . . . . .
O008 O 0.3272(5) 0.8126(3) 0.2521(2) 0.0432(12) Uani 1 1 d . U . . .
O009 O 0.4258(5) 0.6791(3) 0.2543(3) 0.0474(12) Uani 1 1 d . U . . .
N00A N -0.0644(4) 0.4820(3) 0.5151(2) 0.0333(10) Uani 1 1 d . . . . .
O00B O 0.1712(5) 0.2057(3) 0.2531(2) 0.0394(11) Uani 1 1 d . . . . .
O00C O -0.0140(4) 0.3447(3) 0.3861(2) 0.0340(9) Uani 1 1 d . . . . .
O00D O 0.2187(6) 0.8201(4) 0.1233(3) 0.0613(15) Uani 1 1 d . U . . .
C00E C -0.0527(6) 0.4970(3) 0.5800(3) 0.0364(13) Uani 1 1 d . . . . .
O00F O 0.5194(6) 0.6769(5) 0.1212(3) 0.078(2) Uani 1 1 d . . . . .
O00G O 0.0666(5) 0.3385(3) 0.2536(2) 0.0472(13) Uani 1 1 d . . . . .
O00H O 0.2027(6) 0.6939(3) 0.1966(3) 0.0553(13) Uani 1 1 d . U . . .
O00I O 0.2923(5) 0.3202(3) 0.3069(3) 0.0460(12) Uani 1 1 d . . . . .
O00J O 0.0514(4) 0.2102(3) 0.4406(2) 0.0363(10) Uani 1 1 d . . . . .
F00K F 0.4845(6) 0.4073(3) 0.2948(4) 0.0851(19) Uani 1 1 d . . . . .
O00L O 0.2785(4) 0.1972(3) 0.3860(2) 0.0363(10) Uani 1 1 d . . . . .
O00M O 0.2116(4) 0.3391(3) 0.4331(2) 0.0396(10) Uani 1 1 d . . . . .
C00N C 0.0092(5) 0.4387(3) 0.4895(3) 0.0314(11) Uani 1 1 d . . . . .
F00O F -0.1792(5) 0.1228(5) 0.2346(3) 0.087(2) Uani 1 1 d . . . . .
F00P F 0.0270(7) 0.1441(5) 0.5563(3) 0.093(2) Uani 1 1 d . . . . .
F00Q F 0.3130(14) 0.9175(7) 0.3493(9) 0.081(4) Uani 0.626(5) 1 d . U P A 1
O00R O 0.4387(7) 0.8111(4) 0.0666(3) 0.0717(17) Uani 1 1 d D U . . .
F00S F 0.3338(7) 0.1520(6) 0.1732(6) 0.139(4) Uani 1 1 d . . . . .
O00T O 0.2970(6) 0.6782(5) 0.0711(4) 0.081(2) Uani 1 1 d . . . . .
F00U F 0.0377(11) 0.4499(4) 0.1786(3) 0.128(4) Uani 1 1 d . . . . .
F00V F 0.1750(7) 0.1038(3) 0.1600(4) 0.090(2) Uani 1 1 d . . . . .
C00W C -0.0335(9) 0.5244(5) 0.7152(4) 0.060(2) Uani 1 1 d . . . . .
H00W H -0.029095 0.532971 0.760624 0.071 Uiso 1 1 calc R U . . .
C00X C -0.1197(8) 0.5564(4) 0.6755(4) 0.0507(18) Uani 1 1 d . . . . .
H00X H -0.171492 0.586041 0.694407 0.061 Uiso 1 1 calc R U . . .
F00Y F 0.0807(10) 0.3984(4) 0.0928(3) 0.122(4) Uani 1 1 d . . . . .
F00Z F -0.0785(9) 0.2298(4) 0.5534(3) 0.117(3) Uani 1 1 d . . . . .
N010 N 0.1136(5) 0.4234(3) 0.5941(3) 0.0433(13) Uani 1 1 d . . . . .
F011 F 0.4196(8) 0.3577(6) 0.2051(4) 0.133(4) Uani 1 1 d . . . . .
N012 N 0.5976(8) 0.5559(3) -0.0215(4) 0.064(2) Uani 1 1 d . . . . .
C013 C -0.1729(6) 0.4473(5) 0.3787(3) 0.0482(17) Uani 1 1 d . . . . .
F014 F 0.4057(7) 0.1158(7) 0.4621(5) 0.153(5) Uani 1 1 d . . . . .
F015 F 0.2262(13) 0.1755(5) 0.0897(4) 0.168(6) Uani 1 1 d . . . . .
C016 C 0.4460(8) 0.1324(7) 0.4050(6) 0.073(3) Uani 1 1 d . . . . .
O017 O 0.5448(6) 0.8020(5) 0.1968(3) 0.075(2) Uani 1 1 d . U . . .
C018 C 0.1026(5) 0.4104(3) 0.5300(3) 0.0314(11) Uani 1 1 d . . . . .
F019 F -0.2862(7) 0.1989(6) 0.2732(5) 0.153(5) Uani 1 1 d . . . . .
C01A C -0.1198(6) 0.1757(4) 0.3367(4) 0.0471(17) Uani 1 1 d . . . . .
C01B C 0.2300(7) 0.2844(4) 0.5580(4) 0.0544(18) Uani 1 1 d . . . . .
H01A H 0.161757 0.257076 0.549563 0.082 Uiso 1 1 calc R U . . .
H01B H 0.234857 0.299229 0.603397 0.082 Uiso 1 1 calc R U . . .
H01C H 0.296237 0.256929 0.549484 0.082 Uiso 1 1 calc R U . . .
C01C C 0.0442(8) 0.4811(5) 0.6899(4) 0.061(2) Uani 1 1 d . . . . .
H01D H 0.102210 0.461385 0.717427 0.074 Uiso 1 1 calc R U . . .
C01D C 0.2287(9) 0.1635(5) 0.1525(4) 0.057(2) Uani 1 1 d . . . . .
C01E C 0.0707(6) 0.4751(3) 0.3580(3) 0.0384(13) Uani 1 1 d . . . . .
H01E H 0.148736 0.463792 0.371855 0.058 Uiso 1 1 calc R U . . .
H01F H 0.056216 0.522872 0.367965 0.058 Uiso 1 1 calc R U . . .
H01G H 0.058647 0.467650 0.311122 0.058 Uiso 1 1 calc R U . . .
C01F C -0.1283(6) 0.5444(4) 0.6082(4) 0.0422(15) Uani 1 1 d . . . . .
H01H H -0.183731 0.567419 0.581368 0.051 Uiso 1 1 calc R U . . .
C01G C 0.3941(8) 0.2997(5) 0.3057(4) 0.0537(19) Uani 1 1 d . . . . .
C01H C 0.2638(12) 0.8583(10) 0.3526(7) 0.045(3) Uani 0.626(5) 1 d . U P A 1
F01I F -0.1492(8) 0.1294(6) 0.5337(4) 0.144(4) Uani 1 1 d . . . . .
F01J F 0.4324(11) 0.0775(5) 0.3685(6) 0.153(5) Uani 1 1 d . . . . .
C01K C 0.0363(6) 0.4660(4) 0.6210(3) 0.0396(14) Uani 1 1 d . . . . .
C01L C 0.3826(6) 0.1957(4) 0.3746(4) 0.0461(16) Uani 1 1 d . . . . .
F01M F -0.2801(7) 0.1002(6) 0.3147(5) 0.138(4) Uani 1 1 d . . . . .
C01N C 0.3209(9) 0.8011(6) 0.3122(5) 0.036(2) Uani 0.626(5) 1 d . U P A 1
F01O F 0.5694(8) 0.3216(5) 0.2559(6) 0.147(4) Uani 1 1 d . . . . .
F01P F 0.4002(16) 0.6222(9) 0.4153(6) 0.110(6) Uani 0.626(5) 1 d . U P A 1
C01Q C 0.3563(6) 0.4094(4) 0.5200(3) 0.0448(15) Uani 1 1 d . . . . .
C01R C 0.6512(12) 0.4897(5) -0.1165(5) 0.076(3) Uani 1 1 d . . . . .
H01R H 0.725414 0.484686 -0.097572 0.091 Uiso 1 1 calc R U . . .
C01S C -0.2174(7) 0.1512(7) 0.2889(5) 0.072(3) Uani 1 1 d . . . . .
C01T C -0.0444(6) 0.1821(3) 0.4493(3) 0.0408(14) Uani 1 1 d . . . . .
C01U C -0.1959(8) 0.5249(5) 0.3819(4) 0.060(2) Uani 1 1 d . . . . .
H01I H -0.188872 0.539963 0.427269 0.090 Uiso 1 1 calc R U . . .
H01J H -0.272106 0.534424 0.363567 0.090 Uiso 1 1 calc R U . . .
H01K H -0.141043 0.549156 0.356913 0.090 Uiso 1 1 calc R U . . .
N01V N 0.3703(10) 0.5651(5) -0.0747(4) 0.083(3) Uani 1 1 d . . . . .
F01W F 0.2689(12) 0.8479(6) 0.4160(4) 0.085(3) Uani 0.626(5) 1 d . U P A 1
C01X C -0.0667(9) 0.1701(5) 0.5230(4) 0.061(2) Uani 1 1 d . . . . .
F01Y F 0.0932(12) 0.9012(9) 0.0488(7) 0.113(3) Uani 0.626(5) 1 d . U P A 1
C01Z C 0.4435(7) 0.2417(6) 0.3373(4) 0.058(2) Uani 1 1 d . . . . .
H01Z H 0.521403 0.233516 0.333209 0.070 Uiso 1 1 calc R U . . .
F020 F 0.378(3) 0.5646(9) 0.3246(11) 0.198(9) Uani 0.626(5) 1 d . U P A 1
F022 F 0.5580(5) 0.1442(6) 0.4165(5) 0.127(4) Uani 1 1 d . . . . .
C023 C 0.4547(13) 0.5348(5) -0.1096(5) 0.078(3) Uani 1 1 d . . . . .
C024 C -0.1269(7) 0.1627(5) 0.4046(4) 0.057(2) Uani 1 1 d . . . . .
H024 H -0.191203 0.139904 0.418936 0.068 Uiso 1 1 calc R U . . .
C025 C 0.1738(7) 0.2208(4) 0.1935(3) 0.0441(16) Uani 1 1 d . . . . .
F026 F -0.0836(11) 0.3822(6) 0.1395(6) 0.155(4) Uani 1 1 d . . . . .
C027 C 0.3856(7) 0.4240(6) 0.5950(4) 0.069(3) Uani 1 1 d . . . . .
H02E H 0.324245 0.449917 0.612790 0.103 Uiso 1 1 calc R U . . .
H02F H 0.455580 0.450267 0.600046 0.103 Uiso 1 1 calc R U . . .
H02G H 0.395103 0.380865 0.618380 0.103 Uiso 1 1 calc R U . . .
C028 C 0.553(2) 0.8561(10) -0.0142(9) 0.110(3) Uani 0.626(5) 1 d D U P A 1
C029 C 0.6260(14) 0.4639(5) -0.1743(6) 0.079(4) Uani 1 1 d . . . . .
H029 H 0.679728 0.437294 -0.195209 0.095 Uiso 1 1 calc R U . . .
C02A C 0.3544(12) 0.7411(9) 0.3462(6) 0.055(3) Uani 0.626(5) 1 d . U P A 1
H02A H 0.345580 0.738191 0.391561 0.066 Uiso 0.626(5) 1 calc R U P A 1
C02B C -0.1923(6) 0.4224(5) 0.3053(4) 0.054(2) Uani 1 1 d . . . . .
H02H H -0.150631 0.452040 0.277001 0.080 Uiso 1 1 calc R U . . .
H02I H -0.272736 0.424332 0.292142 0.080 Uiso 1 1 calc R U . . .
H02J H -0.165316 0.375632 0.301557 0.080 Uiso 1 1 calc R U . . .
C02C C 0.0356(15) 0.3939(6) 0.1523(5) 0.092(4) Uani 1 1 d . . . . .
C02D C 0.3404(11) 0.4774(7) 0.4828(7) 0.097(4) Uani 1 1 d . . . . .
H02K H 0.321340 0.468074 0.436727 0.146 Uiso 1 1 calc R U . . .
H02L H 0.410353 0.503698 0.487130 0.146 Uiso 1 1 calc R U . . .
H02M H 0.279421 0.503369 0.500875 0.146 Uiso 1 1 calc R U . . .
C02E C 0.4669(9) 0.3492(7) 0.2629(5) 0.075(3) Uani 1 1 d . . . . .
C02F C 0.0857(9) 0.3335(4) 0.1929(4) 0.053(2) Uani 1 1 d . . . . .
C02G C 0.4033(9) 0.5892(5) -0.0146(4) 0.060(2) Uani 1 1 d . . . . .
C02H C 0.4015(15) 0.6847(9) 0.3128(7) 0.069(4) Uani 0.626(5) 1 d . U P A 1
C02I C 0.1377(8) 0.2807(5) 0.1602(3) 0.055(2) Uani 1 1 d . . . . .
H02N H 0.148970 0.285122 0.115216 0.066 Uiso 1 1 calc R U . . .
C02J C 0.5194(9) 0.5876(4) 0.0116(4) 0.053(2) Uani 1 1 d . . . . .
C02K C 0.5359(17) 0.8354(8) 0.0565(7) 0.073(2) Uani 0.626(5) 1 d D U P A 1
C02L C 0.1080(15) 0.7126(9) 0.2021(11) 0.075(3) Uani 0.626(5) 1 d D U P A 1
F02M F 0.6041(17) 0.8070(7) -0.0449(6) 0.151(5) Uani 0.626(5) 1 d D U P A 1
C02N C 0.6827(15) 0.5917(8) 0.2081(6) 0.114(6) Uani 1 1 d . . . . .
H02B H 0.694516 0.640172 0.200267 0.170 Uiso 1 1 calc R U . . .
H02C H 0.754598 0.570419 0.222086 0.170 Uiso 1 1 calc R U . . .
H02D H 0.629316 0.586051 0.242064 0.170 Uiso 1 1 calc R U . . .
C02O C 0.6337(17) 0.5567(6) 0.1431(7) 0.116(6) Uani 1 1 d . . . . .
C02P C 0.4538(7) 0.3693(7) 0.4917(6) 0.085(4) Uani 1 1 d . . . . .
H02O H 0.460329 0.324664 0.512586 0.127 Uiso 1 1 calc R U . . .
H02P H 0.524363 0.394394 0.499677 0.127 Uiso 1 1 calc R U . . .
H02Q H 0.438322 0.363423 0.444789 0.127 Uiso 1 1 calc R U . . .
F02Q F 0.0136(16) 0.6079(11) 0.2064(12) 0.140(5) Uani 0.626(5) 1 d . U P A 1
F02R F -0.0217(16) 0.8451(10) 0.0663(9) 0.138(4) Uani 0.626(5) 1 d . U P A 1
C02S C 0.023(3) 0.6714(18) 0.2399(19) 0.114(4) Uani 0.626(5) 1 d D U P A 1
F02T F 0.515(2) 0.5909(16) 0.3541(11) 0.178(9) Uani 0.626(5) 1 d . U P A 1
C02U C 0.6319(19) 0.8460(10) 0.1011(9) 0.082(3) Uani 0.626(5) 1 d . U P A 1
H02U H 0.699472 0.863703 0.085563 0.099 Uiso 0.626(5) 1 calc R U P A 1
F02V F 0.0158(18) 0.9243(10) 0.1396(8) 0.140(5) Uani 0.626(5) 1 d . U P A 1
F02W F 0.5991(15) 0.9168(6) -0.0206(6) 0.132(4) Uani 0.626(5) 1 d D U P A 1
C02X C 0.0528(15) 0.7703(11) 0.1726(9) 0.082(3) Uani 0.626(5) 1 d D U P A 1
H02X H -0.025388 0.776846 0.176930 0.098 Uiso 0.626(5) 1 calc R U P A 1
C02Y C 0.6271(13) 0.8305(10) 0.1677(7) 0.081(3) Uani 0.626(5) 1 d D U P A 1
F02Z F 0.4488(15) 0.8660(9) -0.0496(7) 0.141(4) Uani 0.626(5) 1 d D U P A 1
F030 F 0.1582(9) 0.8657(8) 0.3333(7) 0.101(5) Uani 0.626(5) 1 d . U P A 1
C031 C 0.5678(11) 0.5261(4) -0.0806(4) 0.063(3) Uani 1 1 d . . . . .
C032 C 0.7198(15) 0.6654(8) 0.0629(7) 0.117(6) Uani 1 1 d . . . . .
H03A H 0.701625 0.697672 0.027652 0.176 Uiso 1 1 calc R U . . .
H03B H 0.770591 0.630350 0.047738 0.176 Uiso 1 1 calc R U . . .
H03C H 0.756643 0.689398 0.099974 0.176 Uiso 1 1 calc R U . . .
C033 C 0.713(2) 0.5056(9) 0.1228(8) 0.193(14) Uani 1 1 d . . . . .
H03D H 0.679806 0.480806 0.085176 0.289 Uiso 1 1 calc R U . . .
H03E H 0.730243 0.473797 0.158590 0.289 Uiso 1 1 calc R U . . .
H03F H 0.782581 0.527925 0.110988 0.289 Uiso 1 1 calc R U . . .
C034 C 0.510(2) 0.5227(8) 0.1620(7) 0.161(10) Uani 1 1 d . . . . .
H03G H 0.455681 0.559065 0.168013 0.242 Uiso 1 1 calc R U . . .
H03H H 0.521191 0.496415 0.202241 0.242 Uiso 1 1 calc R U . . .
H03I H 0.482025 0.492753 0.126699 0.242 Uiso 1 1 calc R U . . .
C035 C -0.2536(6) 0.4073(6) 0.4214(4) 0.062(2) Uani 1 1 d . . . . .
H03N H -0.222548 0.362068 0.430791 0.092 Uiso 1 1 calc R U . . .
H03O H -0.327478 0.402951 0.398045 0.092 Uiso 1 1 calc R U . . .
H03P H -0.261725 0.431845 0.462206 0.092 Uiso 1 1 calc R U . . .
F036 F -0.0681(13) 0.6825(9) 0.2542(12) 0.136(4) Uani 0.626(5) 1 d . U P A 1
C037 C 0.1157(15) 0.8194(11) 0.1357(9) 0.078(3) Uani 0.626(5) 1 d D U P A 1
C039 C 0.441(3) 0.6257(14) 0.3573(12) 0.109(7) Uani 0.626(5) 1 d . U P A 1
C03D C 0.5134(19) 0.4764(6) -0.2065(6) 0.112(6) Uani 1 1 d . . . . .
H03J H 0.499197 0.461530 -0.250052 0.134 Uiso 1 1 calc R U . . .
C03F C 0.2195(15) 0.5506(11) 0.0603(11) 0.151(5) Uani 1 1 d . U . . .
H03K H 0.269078 0.536247 0.097488 0.226 Uiso 1 1 calc R U . . .
H03L H 0.213177 0.513783 0.028261 0.226 Uiso 1 1 calc R U . . .
H03M H 0.144809 0.561270 0.075033 0.226 Uiso 1 1 calc R U . . .
F19 F 0.0817(15) 0.6404(10) 0.2951(10) 0.140(4) Uani 0.626(5) 1 d . U P A 1
C7 C 0.4239(17) 0.5105(8) -0.1746(7) 0.118(6) Uani 1 1 d . . . . .
H7 H 0.350712 0.516416 -0.194695 0.141 Uiso 1 1 calc R U . . .
C20 C 0.046(2) 0.8785(16) 0.1075(13) 0.102(3) Uani 0.626(5) 1 d . U P A 1
C6AA C 0.1791(15) 0.6657(12) -0.0461(9) 0.155(4) Uani 1 1 d D U . . .
C0AA C 0.2660(17) 0.7164(13) -0.0821(10) 0.175(6) Uani 1 1 d D U . . .
H0AA H 0.318796 0.736840 -0.049458 0.262 Uiso 1 1 calc R U . . .
H0AB H 0.222949 0.752268 -0.105318 0.262 Uiso 1 1 calc R U . . .
H0AC H 0.307909 0.690195 -0.113085 0.262 Uiso 1 1 calc R U . . .
C22 C 0.0835(15) 0.6900(15) -0.0009(9) 0.172(6) Uani 1 1 d D U . . .
H22A H 0.111611 0.727783 0.026342 0.258 Uiso 1 1 calc R U . . .
H22B H 0.062215 0.652200 0.026777 0.258 Uiso 1 1 calc R U . . .
H22C H 0.017525 0.704860 -0.027998 0.258 Uiso 1 1 calc R U . . .
C23 C 0.1209(16) 0.6066(14) -0.0826(10) 0.173(6) Uani 1 1 d D U . . .
H23A H 0.113300 0.568322 -0.052848 0.260 Uiso 1 1 calc R U . . .
H23B H 0.166011 0.592654 -0.118551 0.260 Uiso 1 1 calc R U . . .
H23C H 0.046119 0.620984 -0.099878 0.260 Uiso 1 1 calc R U . . .
F1 F 0.706(2) 0.8754(11) 0.2687(10) 0.128(5) Uani 0.626(5) 1 d D U P A 1
F5 F 0.8096(14) 0.8865(11) 0.1840(8) 0.162(5) Uani 0.626(5) 1 d D U P A 1
F8 F 0.7818(13) 0.7860(10) 0.2329(10) 0.155(5) Uani 0.626(5) 1 d D U P A 1
C1AA C 0.7296(17) 0.8475(12) 0.2137(10) 0.124(4) Uani 0.626(5) 1 d D U P A 1
F17 F 0.713(3) 0.8857(12) 0.2535(14) 0.116(9) Uani 0.374(5) 1 d D U P A 2
C2AA C 0.597(3) 0.719(2) 0.2945(13) 0.094(8) Uani 0.374(5) 1 d . U P A 2
H2AA H 0.654601 0.707896 0.326374 0.113 Uiso 0.374(5) 1 calc R U P A 2
C28 C 0.482(3) 0.6835(12) 0.2978(11) 0.085(7) Uani 0.374(5) 1 d D U P A 2
C3 C 0.7248(13) 0.8107(9) 0.2431(7) 0.102(7) Uani 0.374(5) 1 d DG U P A 2
C10 C 0.6256(13) 0.7755(16) 0.2399(10) 0.095(6) Uani 0.374(5) 1 d DG U P A 2
F11 F 0.7730(17) 0.8005(12) 0.1854(7) 0.107(6) Uani 0.374(5) 1 d DG U P A 2
F12 F 0.7933(14) 0.7806(14) 0.2902(8) 0.126(8) Uani 0.374(5) 1 d DG U P A 2
C4 C 0.478(2) 0.6289(18) 0.3590(17) 0.072(6) Uani 0.374(5) 1 d D U P A 2
F13 F 0.483(2) 0.5673(9) 0.3340(11) 0.068(5) Uani 0.374(5) 1 d D U P A 2
F14 F 0.390(2) 0.6398(18) 0.3923(13) 0.138(11) Uani 0.374(5) 1 d D U P A 2
F15 F 0.5710(16) 0.6407(10) 0.3926(10) 0.097(6) Uani 0.374(5) 1 d D U P A 2
C5 C 0.243(2) 0.8062(17) 0.2871(12) 0.073(6) Uani 0.374(5) 1 d . U P A 2
C6 C 0.2541(13) 0.8466(8) 0.3470(6) 0.062(6) Uani 0.374(5) 1 d G U P A 2
F16 F 0.3348(16) 0.8178(9) 0.3883(7) 0.106(7) Uani 0.374(5) 1 d G U P A 2
F0AA F 0.2909(19) 0.9103(10) 0.3328(14) 0.114(12) Uani 0.374(5) 1 d G U P A 2
F18 F 0.1601(14) 0.8543(9) 0.3813(10) 0.101(6) Uani 0.374(5) 1 d G U P A 2
C8 C 0.0338(10) 0.6563(6) 0.2415(6) 0.046(4) Uani 0.374(5) 1 d G U P A 2
F1A F 0.054(2) 0.5888(7) 0.2323(10) 0.095(7) Uani 0.374(5) 1 d G U P A 2
F1B F -0.0172(17) 0.6622(11) 0.2988(6) 0.105(7) Uani 0.374(5) 1 d G U P A 2
F1C F -0.0431(14) 0.6762(11) 0.1934(7) 0.107(7) Uani 0.374(5) 1 d G U P A 2
C3AA C 0.148(2) 0.7525(15) 0.2906(13) 0.070(6) Uani 0.374(5) 1 d . U P A 2
H3AA H 0.092482 0.755243 0.321556 0.084 Uiso 0.374(5) 1 calc R U P A 2
C4AA C 0.150(3) 0.6945(19) 0.2405(14) 0.083(7) Uani 0.374(5) 1 d . U P A 2
C11 C 0.376(2) 0.825(2) 0.0157(11) 0.103(4) Uani 0.374(5) 1 d D U P A 2
C21 C 0.262(2) 0.850(2) 0.0083(15) 0.097(5) Uani 0.374(5) 1 d D U P A 2
H21 H 0.234305 0.870971 -0.030711 0.117 Uiso 0.374(5) 1 calc R U P A 2
C2 C 0.4366(15) 0.8202(12) -0.0518(7) 0.136(5) Uani 0.374(5) 1 d G U P A 2
F3 F 0.456(2) 0.7548(11) -0.0705(12) 0.164(6) Uani 0.374(5) 1 d DG U P A 2
F4 F 0.3848(19) 0.8526(14) -0.1040(9) 0.147(6) Uani 0.374(5) 1 d G U P A 2
F2 F 0.5394(19) 0.8501(14) -0.0403(9) 0.143(6) Uani 0.374(5) 1 d G U P A 2
C1 C 0.0493(13) 0.8895(10) 0.0766(10) 0.126(5) Uani 0.374(5) 1 d G U P A 2
F6 F 0.0769(16) 0.9332(14) 0.1266(10) 0.119(6) Uani 0.374(5) 1 d G U P A 2
F7 F 0.0593(19) 0.9249(14) 0.0202(10) 0.134(6) Uani 0.374(5) 1 d G U P A 2
F9 F -0.0620(16) 0.8739(14) 0.0800(14) 0.136(6) Uani 0.374(5) 1 d G U P A 2
C5AA C 0.191(3) 0.840(2) 0.0633(14) 0.087(4) Uani 0.374(5) 1 d . U 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
Gd01 O00C 2.310(5) . ?
Gd01 O00M 2.335(5) . ?
Gd01 O00L 2.377(5) . ?
Gd01 O00I 2.380(5) . ?
Gd01 O00G 2.387(5) . ?
Gd01 O007 2.389(5) . ?
Gd01 O00J 2.390(4) . ?
Gd01 O00B 2.399(5) . ?
Gd02 O00F 2.303(6) . ?
Gd02 O00T 2.305(7) . ?
Gd02 O017 2.369(8) . ?
Gd02 O00D 2.381(7) . ?
Gd02 O00R 2.385(6) . ?
Gd02 O009 2.389(5) . ?
Gd02 O008 2.405(5) . ?
Gd02 O00H 2.406(6) . ?
P003 O00C 1.514(5) . ?
P003 C01E 1.787(6) . ?
P003 C013 1.827(6) . ?
P003 C00N 1.838(6) . ?
P004 O00M 1.494(5) . ?
P004 C01B 1.788(8) . ?
P004 C01Q 1.834(7) . ?
P004 C018 1.835(6) . ?
P005 O00F 1.471(6) . ?
P005 C02O 1.784(10) . ?
P005 C032 1.815(13) . ?
P005 C02J 1.845(9) . ?
P006 O00T 1.450(7) . ?
P006 C03F 1.67(2) . ?
P006 C02G 1.854(9) . ?
P006 C6AA 1.97(2) . ?
O007 C01A 1.246(9) . ?
O008 C01N 1.241(12) . ?
O008 C5 1.25(2) . ?
O009 C28 1.07(2) . ?
O009 C02H 1.237(14) . ?
N00A C00N 1.325(8) . ?
N00A C00E 1.340(8) . ?
O00B C025 1.240(8) . ?
O00D C037 1.240(18) . ?
O00D C5AA 1.30(3) . ?
C00E C01F 1.414(9) . ?
C00E C01K 1.419(9) . ?
O00G C02F 1.264(8) . ?
O00H C4AA 1.11(3) . ?
O00H C02L 1.173(18) . ?
O00I C01G 1.252(11) . ?
O00J C01T 1.264(8) . ?
F00K C02E 1.303(13) . ?
O00L C01L 1.248(9) . ?
C00N C018 1.432(8) . ?
F00O C01S 1.327(11) . ?
F00P C01X 1.345(12) . ?
F00Q C01H 1.28(2) . ?
O00R C02K 1.25(2) . ?
O00R C11 1.257(13) . ?
F00S C01D 1.289(14) . ?
F00U C02C 1.204(14) . ?
F00V C01D 1.323(11) . ?
C00W C01C 1.355(12) . ?
C00W C00X 1.393(14) . ?
C00X C01F 1.376(10) . ?
F00Y C02C 1.343(12) . ?
F00Z C01X 1.317(12) . ?
N010 C018 1.317(8) . ?
N010 C01K 1.357(9) . ?
F011 C02E 1.272(14) . ?
N012 C02J 1.314(10) . ?
N012 C031 1.352(12) . ?
C013 C035 1.522(11) . ?
C013 C01U 1.523(13) . ?
C013 C02B 1.563(11) . ?
F014 C016 1.311(13) . ?
F015 C01D 1.287(11) . ?
C016 F01J 1.295(16) . ?
C016 F022 1.331(12) . ?
C016 C01L 1.536(13) . ?
O017 C02Y 1.279(16) . ?
O017 C10 1.34(2) . ?
F019 C01S 1.249(15) . ?
C01A C024 1.401(12) . ?
C01A C01S 1.522(11) . ?
C01C C01K 1.420(9) . ?
C01D C025 1.543(11) . ?
C01G C01Z 1.396(14) . ?
C01G C02E 1.570(12) . ?
C01H F030 1.276(17) . ?
C01H F01W 1.293(18) . ?
C01H C01N 1.547(18) . ?
F01I C01X 1.271(11) . ?
C01L C01Z 1.387(12) . ?
F01M C01S 1.347(15) . ?
C01N C02A 1.388(17) . ?
F01O C02E 1.323(14) . ?
F01P C039 1.29(2) . ?
C01Q C02P 1.515(11) . ?
C01Q C02D 1.518(13) . ?
C01Q C027 1.558(10) . ?
C01R C029 1.287(17) . ?
C01R C031 1.430(14) . ?
C01T C024 1.332(12) . ?
C01T C01X 1.543(9) . ?
N01V C02G 1.335(11) . ?
N01V C023 1.375(14) . ?
F01Y C20 1.41(3) . ?
F01Y F02R 1.77(2) . ?
F020 C039 1.52(4) . ?
F020 F02T 1.74(4) . ?
C023 C7 1.419(16) . ?
C023 C031 1.420(18) . ?
C025 C02I 1.389(12) . ?
F026 C02C 1.42(2) . ?
C028 F02M 1.297(19) . ?
C028 F02W 1.30(2) . ?
C028 F02Z 1.38(2) . ?
C028 C02K 1.51(2) . ?
C029 C03D 1.45(2) . ?
C02A C02H 1.41(2) . ?
C02C C02F 1.521(13) . ?
C02F C02I 1.375(12) . ?
C02G C02J 1.423(14) . ?
C02H C039 1.50(2) . ?
C02K C02U 1.41(3) . ?
C02L C02X 1.40(2) . ?
C02L C02S 1.51(2) . ?
C02N C02O 1.553(19) . ?
C02O C033 1.43(2) . ?
C02O C034 1.65(3) . ?
F02Q C02S 1.40(4) . ?
F02R C20 1.28(3) . ?
C02S F036 1.14(3) . ?
C02S F19 1.41(4) . ?
F02T C039 1.10(3) . ?
C02U C02Y 1.38(2) . ?
F02V C20 1.16(3) . ?
C02X C037 1.43(2) . ?
C02Y C1AA 1.50(2) . ?
C037 C20 1.49(3) . ?
C03D C7 1.42(2) . ?
C6AA C23 1.50(2) . ?
C6AA C22 1.555(19) . ?
C6AA C0AA 1.61(2) . ?
F1 C1AA 1.28(2) . ?
F5 C1AA 1.364(16) . ?
F8 C1AA 1.378(18) . ?
F17 C3 1.470(16) . ?
C2AA C28 1.51(4) . ?
C2AA C10 1.60(4) . ?
C28 C4 1.63(4) . ?
C3 F12 1.3381 . ?
C3 F11 1.3391 . ?
C3 C10 1.3393 . ?
C4 F15 1.26(2) . ?
C4 F14 1.28(2) . ?
C4 F13 1.29(3) . ?
C5 C6 1.44(2) . ?
C5 C3AA 1.52(4) . ?
C6 F0AA 1.3387 . ?
C6 F16 1.3387 . ?
C6 F18 1.3396 . ?
C8 F1A 1.3368 . ?
C8 F1C 1.3381 . ?
C8 F1B 1.3383 . ?
C8 C4AA 1.54(3) . ?
C3AA C4AA 1.51(4) . ?
C11 C21 1.404(14) . ?
C11 C2 1.58(3) . ?
C21 C5AA 1.44(4) . ?
C2 F2 1.3384 . ?
C2 F4 1.3386 . ?
C2 F3 1.3387 . ?
C1 F9 1.3380 . ?
C1 F6 1.3381 . ?
C1 F7 1.3396 . ?
C1 C5AA 1.93(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
O00C Gd01 O00M 72.40(16) . . ?
O00C Gd01 O00L 142.67(15) . . ?
O00M Gd01 O00L 79.59(17) . . ?
O00C Gd01 O00I 118.38(18) . . ?
O00M Gd01 O00I 72.65(18) . . ?
O00L Gd01 O00I 74.21(19) . . ?
O00C Gd01 O00G 75.99(17) . . ?
O00M Gd01 O00G 111.6(2) . . ?
O00L Gd01 O00G 138.69(17) . . ?
O00I Gd01 O00G 72.0(2) . . ?
O00C Gd01 O007 82.31(17) . . ?
O00M Gd01 O007 147.52(16) . . ?
O00L Gd01 O007 111.78(19) . . ?
O00I Gd01 O007 138.99(18) . . ?
O00G Gd01 O007 80.6(2) . . ?
O00C Gd01 O00J 76.20(16) . . ?
O00M Gd01 O00J 82.61(17) . . ?
O00L Gd01 O00J 76.17(16) . . ?
O00I Gd01 O00J 144.17(19) . . ?
O00G Gd01 O00J 142.78(19) . . ?
O007 Gd01 O00J 71.61(17) . . ?
O00C Gd01 O00B 141.57(17) . . ?
O00M Gd01 O00B 140.56(17) . . ?
O00L Gd01 O00B 74.68(17) . . ?
O00I Gd01 O00B 71.89(19) . . ?
O00G Gd01 O00B 72.71(17) . . ?
O007 Gd01 O00B 71.13(17) . . ?
O00J Gd01 O00B 118.56(18) . . ?
O00F Gd02 O00T 72.5(3) . . ?
O00F Gd02 O017 75.5(3) . . ?
O00T Gd02 O017 142.6(2) . . ?
O00F Gd02 O00D 144.9(2) . . ?
O00T Gd02 O00D 82.6(3) . . ?
O017 Gd02 O00D 115.2(3) . . ?
O00F Gd02 O00R 77.8(3) . . ?
O00T Gd02 O00R 81.2(3) . . ?
O017 Gd02 O00R 73.4(3) . . ?
O00D Gd02 O00R 74.2(2) . . ?
O00F Gd02 O009 78.3(2) . . ?
O00T Gd02 O009 112.7(3) . . ?
O017 Gd02 O009 78.6(3) . . ?
O00D Gd02 O009 135.25(19) . . ?
O00R Gd02 O009 146.9(2) . . ?
O00F Gd02 O008 140.1(2) . . ?
O00T Gd02 O008 143.9(2) . . ?
O017 Gd02 O008 73.0(2) . . ?
O00D Gd02 O008 72.4(2) . . ?
O00R Gd02 O008 115.0(2) . . ?
O009 Gd02 O008 72.03(18) . . ?
O00F Gd02 O00H 120.6(3) . . ?
O00T Gd02 O00H 74.1(2) . . ?
O017 Gd02 O00H 140.8(2) . . ?
O00D Gd02 O00H 73.4(2) . . ?
O00R Gd02 O00H 141.3(3) . . ?
O009 Gd02 O00H 71.4(2) . . ?
O008 Gd02 O00H 74.1(2) . . ?
O00C P003 C01E 114.1(3) . . ?
O00C P003 C013 108.0(4) . . ?
C01E P003 C013 109.1(3) . . ?
O00C P003 C00N 110.9(3) . . ?
C01E P003 C00N 105.1(3) . . ?
C013 P003 C00N 109.5(3) . . ?
O00M P004 C01B 112.3(4) . . ?
O00M P004 C01Q 109.4(3) . . ?
C01B P004 C01Q 109.2(4) . . ?
O00M P004 C018 111.8(3) . . ?
C01B P004 C018 105.6(3) . . ?
C01Q P004 C018 108.5(3) . . ?
O00F P005 C02O 111.5(6) . . ?
O00F P005 C032 109.3(6) . . ?
C02O P005 C032 105.7(9) . . ?
O00F P005 C02J 115.0(4) . . ?
C02O P005 C02J 109.3(5) . . ?
C032 P005 C02J 105.5(5) . . ?
O00T P006 C03F 114.4(8) . . ?
O00T P006 C02G 114.1(4) . . ?
C03F P006 C02G 104.9(7) . . ?
O00T P006 C6AA 101.8(7) . . ?
C03F P006 C6AA 116.7(10) . . ?
C02G P006 C6AA 104.9(6) . . ?
C01A O007 Gd01 134.6(5) . . ?
C01N O008 Gd02 135.5(6) . . ?
C5 O008 Gd02 128.4(11) . . ?
C28 O009 Gd02 138.2(13) . . ?
C02H O009 Gd02 132.6(7) . . ?
C00N N00A C00E 119.2(5) . . ?
C025 O00B Gd01 132.8(5) . . ?
P003 O00C Gd01 137.2(3) . . ?
C037 O00D Gd02 131.5(10) . . ?
C5AA O00D Gd02 126.4(15) . . ?
N00A C00E C01F 120.2(6) . . ?
N00A C00E C01K 120.5(6) . . ?
C01F C00E C01K 119.3(6) . . ?
P005 O00F Gd02 165.6(5) . . ?
C02F O00G Gd01 133.1(5) . . ?
C4AA O00H Gd02 140.4(14) . . ?
C02L O00H Gd02 135.1(10) . . ?
C01G O00I Gd01 133.0(5) . . ?
C01T O00J Gd01 132.6(5) . . ?
C01L O00L Gd01 132.9(5) . . ?
P004 O00M Gd01 149.4(3) . . ?
N00A C00N C018 120.3(5) . . ?
N00A C00N P003 112.9(4) . . ?
C018 C00N P003 126.7(5) . . ?
C02K O00R Gd02 131.0(9) . . ?
C11 O00R Gd02 123.1(17) . . ?
P006 O00T Gd02 162.3(6) . . ?
C01C C00W C00X 122.1(7) . . ?
C01F C00X C00W 120.1(7) . . ?
C018 N010 C01K 118.8(6) . . ?
C02J N012 C031 119.9(10) . . ?
C035 C013 C01U 110.9(7) . . ?
C035 C013 C02B 108.9(7) . . ?
C01U C013 C02B 109.0(7) . . ?
C035 C013 P003 109.2(5) . . ?
C01U C013 P003 115.2(6) . . ?
C02B C013 P003 103.3(5) . . ?
F01J C016 F014 105.2(13) . . ?
F01J C016 F022 108.9(11) . . ?
F014 C016 F022 106.8(10) . . ?
F01J C016 C01L 112.5(10) . . ?
F014 C016 C01L 110.8(9) . . ?
F022 C016 C01L 112.1(10) . . ?
C02Y O017 Gd02 133.0(8) . . ?
C10 O017 Gd02 125.8(12) . . ?
N010 C018 C00N 121.0(5) . . ?
N010 C018 P004 110.3(4) . . ?
C00N C018 P004 128.6(4) . . ?
O007 C01A C024 127.0(7) . . ?
O007 C01A C01S 114.3(8) . . ?
C024 C01A C01S 118.6(7) . . ?
C00W C01C C01K 119.4(8) . . ?
F015 C01D F00S 108.4(10) . . ?
F015 C01D F00V 106.6(10) . . ?
F00S C01D F00V 105.1(10) . . ?
F015 C01D C025 114.5(9) . . ?
F00S C01D C025 111.5(8) . . ?
F00V C01D C025 110.3(7) . . ?
C00X C01F C00E 119.8(7) . . ?
O00I C01G C01Z 127.6(7) . . ?
O00I C01G C02E 111.3(9) . . ?
C01Z C01G C02E 121.1(8) . . ?
F030 C01H F00Q 108.0(16) . . ?
F030 C01H F01W 107.9(14) . . ?
F00Q C01H F01W 101.4(15) . . ?
F030 C01H C01N 110.9(13) . . ?
F00Q C01H C01N 113.5(13) . . ?
F01W C01H C01N 114.5(14) . . ?
N010 C01K C00E 120.1(6) . . ?
N010 C01K C01C 120.7(6) . . ?
C00E C01K C01C 119.2(6) . . ?
O00L C01L C01Z 128.3(8) . . ?
O00L C01L C016 113.3(8) . . ?
C01Z C01L C016 118.4(7) . . ?
O008 C01N C02A 126.9(10) . . ?
O008 C01N C01H 116.2(11) . . ?
C02A C01N C01H 116.8(11) . . ?
C02P C01Q C02D 109.0(10) . . ?
C02P C01Q C027 109.6(7) . . ?
C02D C01Q C027 109.8(8) . . ?
C02P C01Q P004 107.6(6) . . ?
C02D C01Q P004 107.6(5) . . ?
C027 C01Q P004 113.1(6) . . ?
C029 C01R C031 121.7(14) . . ?
F019 C01S F00O 109.6(10) . . ?
F019 C01S F01M 106.3(10) . . ?
F00O C01S F01M 103.6(10) . . ?
F019 C01S C01A 112.1(10) . . ?
F00O C01S C01A 112.1(7) . . ?
F01M C01S C01A 112.6(9) . . ?
O00J C01T C024 129.4(6) . . ?
O00J C01T C01X 113.6(7) . . ?
C024 C01T C01X 117.1(7) . . ?
C02G N01V C023 116.0(11) . . ?
F01I C01X F00Z 111.0(9) . . ?
F01I C01X F00P 106.5(9) . . ?
F00Z C01X F00P 101.3(9) . . ?
F01I C01X C01T 115.5(9) . . ?
F00Z C01X C01T 110.4(7) . . ?
F00P C01X C01T 111.1(7) . . ?
C20 F01Y F02R 45.9(15) . . ?
C01L C01Z C01G 123.4(7) . . ?
C039 F020 F02T 38.7(13) . . ?
N01V C023 C7 117.7(14) . . ?
N01V C023 C031 121.0(9) . . ?
C7 C023 C031 121.3(12) . . ?
C01T C024 C01A 122.0(7) . . ?
O00B C025 C02I 129.8(7) . . ?
O00B C025 C01D 112.8(7) . . ?
C02I C025 C01D 117.3(6) . . ?
F02M C028 F02W 113.9(17) . . ?
F02M C028 F02Z 105.5(18) . . ?
F02W C028 F02Z 100.3(16) . . ?
F02M C028 C02K 110.6(14) . . ?
F02W C028 C02K 114.3(16) . . ?
F02Z C028 C02K 111.5(15) . . ?
C01R C029 C03D 119.5(11) . . ?
C01N C02A C02H 120.9(10) . . ?
F00U C02C F00Y 109.8(11) . . ?
F00U C02C F026 102.5(13) . . ?
F00Y C02C F026 106.2(11) . . ?
F00U C02C C02F 116.9(10) . . ?
F00Y C02C C02F 112.0(10) . . ?
F026 C02C C02F 108.4(11) . . ?
F011 C02E F00K 112.9(13) . . ?
F011 C02E F01O 107.3(10) . . ?
F00K C02E F01O 106.3(9) . . ?
F011 C02E C01G 111.5(8) . . ?
F00K C02E C01G 109.0(8) . . ?
F01O C02E C01G 109.7(11) . . ?
O00G C02F C02I 129.2(7) . . ?
O00G C02F C02C 112.4(7) . . ?
C02I C02F C02C 118.3(7) . . ?
N01V C02G C02J 123.1(8) . . ?
N01V C02G P006 108.5(8) . . ?
C02J C02G P006 128.3(6) . . ?
O009 C02H C02A 130.1(12) . . ?
O009 C02H C039 115.1(14) . . ?
C02A C02H C039 114.4(13) . . ?
C02F C02I C025 120.9(6) . . ?
N012 C02J C02G 119.6(8) . . ?
N012 C02J P005 109.0(8) . . ?
C02G C02J P005 131.4(6) . . ?
O00R C02K C02U 129.8(12) . . ?
O00R C02K C028 115.2(16) . . ?
C02U C02K C028 115.0(16) . . ?
O00H C02L C02X 127.9(16) . . ?
O00H C02L C02S 122.4(19) . . ?
C02X C02L C02S 109.6(19) . . ?
C033 C02O C02N 109.3(14) . . ?
C033 C02O C034 112.5(15) . . ?
C02N C02O C034 105.1(14) . . ?
C033 C02O P005 120.1(13) . . ?
C02N C02O P005 106.6(8) . . ?
C034 C02O P005 102.1(11) . . ?
C20 F02R F01Y 51.8(14) . . ?
F036 C02S F02Q 104(3) . . ?
F036 C02S F19 107(3) . . ?
F02Q C02S F19 92(3) . . ?
F036 C02S C02L 133(3) . . ?
F02Q C02S C02L 105(2) . . ?
F19 C02S C02L 109(2) . . ?
C039 F02T F020 59(3) . . ?
C02Y C02U C02K 120.9(15) . . ?
C02L C02X C037 120.6(16) . . ?
O017 C02Y C02U 128.0(15) . . ?
O017 C02Y C1AA 113.6(13) . . ?
C02U C02Y C1AA 118.4(16) . . ?
N012 C031 C023 119.8(9) . . ?
N012 C031 C01R 120.7(12) . . ?
C023 C031 C01R 119.4(10) . . ?
O00D C037 C02X 130.1(16) . . ?
O00D C037 C20 115.1(17) . . ?
C02X C037 C20 114.8(18) . . ?
F02T C039 F01P 111(2) . . ?
F02T C039 C02H 130(2) . . ?
F01P C039 C02H 117.7(17) . . ?
F02T C039 F020 82(3) . . ?
F01P C039 F020 99(3) . . ?
C02H C039 F020 102(2) . . ?
C7 C03D C029 122.9(12) . . ?
C023 C7 C03D 114.9(17) . . ?
F02V C20 F02R 123(3) . . ?
F02V C20 F01Y 112(3) . . ?
F02R C20 F01Y 82.4(19) . . ?
F02V C20 C037 123(2) . . ?
F02R C20 C037 99(2) . . ?
F01Y C20 C037 109.1(19) . . ?
C23 C6AA C22 101.5(16) . . ?
C23 C6AA C0AA 121.2(17) . . ?
C22 C6AA C0AA 125(2) . . ?
C23 C6AA P006 104.3(15) . . ?
C22 C6AA P006 95.3(12) . . ?
C0AA C6AA P006 104.8(12) . . ?
F1 C1AA F5 109.7(18) . . ?
F1 C1AA F8 103.3(18) . . ?
F5 C1AA F8 107.3(17) . . ?
F1 C1AA C02Y 115.1(17) . . ?
F5 C1AA C02Y 112.8(16) . . ?
F8 C1AA C02Y 107.9(16) . . ?
C28 C2AA C10 124(2) . . ?
O009 C28 C2AA 120(2) . . ?
O009 C28 C4 122(2) . . ?
C2AA C28 C4 113(2) . . ?
F12 C3 F11 106.9 . . ?
F12 C3 C10 106.9 . . ?
F11 C3 C10 106.9 . . ?
F12 C3 F17 112.4(14) . . ?
F11 C3 F17 108.6(13) . . ?
C10 C3 F17 114.8(15) . . ?
C3 C10 O017 114.0(18) . . ?
C3 C10 C2AA 121.8(17) . . ?
O017 C10 C2AA 122.5(16) . . ?
F15 C4 F14 112(3) . . ?
F15 C4 F13 109(2) . . ?
F14 C4 F13 114(3) . . ?
F15 C4 C28 103(2) . . ?
F14 C4 C28 111(3) . . ?
F13 C4 C28 107(2) . . ?
O008 C5 C6 112.7(19) . . ?
O008 C5 C3AA 134(2) . . ?
C6 C5 C3AA 111.2(19) . . ?
F0AA C6 F16 107.0 . . ?
F0AA C6 F18 107.0 . . ?
F16 C6 F18 106.9 . . ?
F0AA C6 C5 109.4(19) . . ?
F16 C6 C5 108.9(17) . . ?
F18 C6 C5 117.3(15) . . ?
F1A C8 F1C 107.0 . . ?
F1A C8 F1B 107.0 . . ?
F1C C8 F1B 106.9 . . ?
F1A C8 C4AA 107.7(19) . . ?
F1C C8 C4AA 113.8(17) . . ?
F1B C8 C4AA 114.0(15) . . ?
C4AA C3AA C5 116(2) . . ?
O00H C4AA C3AA 125(2) . . ?
O00H C4AA C8 122(2) . . ?
C3AA C4AA C8 107(2) . . ?
O00R C11 C21 131(3) . . ?
O00R C11 C2 115(2) . . ?
C21 C11 C2 113.5(17) . . ?
C11 C21 C5AA 117(3) . . ?
F2 C2 F4 106.9 . . ?
F2 C2 F3 107.0 . . ?
F4 C2 F3 107.0 . . ?
F2 C2 C11 105.6(18) . . ?
F4 C2 C11 116.7(14) . . ?
F3 C2 C11 113(2) . . ?
F9 C1 F6 107.0 . . ?
F9 C1 F7 106.9 . . ?
F6 C1 F7 107.0 . . ?
F9 C1 C5AA 137.2(17) . . ?
F6 C1 C5AA 104.2(16) . . ?
F7 C1 C5AA 90.8(15) . . ?
O00D C5AA C21 129(3) . . ?
O00D C5AA C1 100.7(19) . . ?
C21 C5AA C1 126(2) . . ?

_refine_diff_density_max         1.831
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_EuhfaSS-B2QPO
_database_code_depnum_ccdc_archive 'CCDC 1980042'
loop_
_audit_author_name
_audit_author_address
'Makoto Tsurui'
;Graduate School of Chemical Sciences and Engineering, Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C33 H31 Eu F18 N2 O8 P2), 0.5(C32.37 H31 Eu F18 N2 O8 P2)'
_chemical_formula_sum            'C33 H31 Eu F18 N2 O8 P2'
_chemical_formula_weight         1139.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P O F Eu'
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6679(3)
_cell_length_b                   19.2967(4)
_cell_length_c                   20.2075(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.568(2)
_cell_angle_gamma                90
_cell_volume                     4540.94(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44508
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      29.5570
_cell_measurement_theta_min      2.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            108043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.445
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   0.50    7.97    --    0.00  29.00 -30.00  204
  2  ω     47.00  74.00   0.50    7.97    --    0.00  29.00 -30.00   54
  3  ω    -44.00  89.00   0.50    7.97    --    0.00  14.00-180.00  266
  4  ω    -54.00 -28.00   0.50    7.97    --    0.00  43.00  90.00   52
  5  ω     35.00  73.00   0.50    7.97    --    0.00  43.00  90.00   76
  6  ω     -2.00  23.00   0.50    7.97    --    0.00  57.00-120.00   50
  7  ω     64.00  89.00   0.50    7.97    --    0.00  57.00-120.00   50
  8  ω    -65.00 -37.00   0.50    7.97    --    0.00  43.00 -30.00   56
  9  ω     28.00  54.00   0.50    7.97    --    0.00  43.00 -30.00   52
 10  ω      8.00  34.00   0.50    7.97    --    0.00  57.00  60.00   52
 11  ω    -23.00  16.00   0.50    7.97    --    0.00  57.00 120.00   78
 12  ω    -71.00 -45.00   0.50    7.97    --    0.00  57.00 150.00   52
 13  ω    -54.00 -29.00   0.50    7.97    --    0.00  43.00-180.00   50
 14  ω    -56.00   1.00   0.50    7.97    --    0.00  60.00-162.36  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0583125000
_diffrn_orient_matrix_UB_12      0.0105204000
_diffrn_orient_matrix_UB_13      -0.0034154000
_diffrn_orient_matrix_UB_21      0.0160970000
_diffrn_orient_matrix_UB_22      0.0338647000
_diffrn_orient_matrix_UB_23      0.0106531000
_diffrn_orient_matrix_UB_31      0.0071045000
_diffrn_orient_matrix_UB_32      0.0097180000
_diffrn_orient_matrix_UB_33      -0.0333318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                20369
_reflns_number_total             22733
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 8771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1552
_refine_ls_number_reflns         22733
_refine_ls_number_restraints     1176
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+4.2163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1142
_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
2. Restrained distances
 C03J-C03I = C5-C03I
 1.56 with sigma of 0.02
 F3-C1 = F2-C1 = F6-C1
 1.32 with sigma of 0.01
 F16-C6 = F15-C6 = F14-C6
 1.32 with sigma of 0.01
 C3-C69
 1.56 with sigma of 0.02
 F10-C3 = F8-C3 = F9-C3
 1.32 with sigma of 0.02
 F9-F8 = F9-F10
 2.1 with sigma of 0.02
 F8-F10
 2.1 with sigma of 0.02
 C1-C30
 1.56 with sigma of 0.02
 Eu02-O00R = Eu02-O00D = Eu02-O007 = Eu02-O00C = Eu02-O012 = Eu02-O00A = Eu02-
 O009
 2.38 with sigma of 0.01
 O007-C41
 1.24 with sigma of 0.02
 C5AA-C3AA
 1.56 with sigma of 0.02
 C3AA-C03K = C5A-C3AA
 1.56 with sigma of 0.02
 F02R-C01Y = F02F-C01Y = F030-C01Y = F3AA-C036 = F1-C036 = F2AA-C036 = F037-
 C02A = F038-C02A = F03A-C02A
 1.32 with sigma of 0.01
 C03I-C03G
 2.96 with sigma of 0.02
 P006-C03G
 1.8 with sigma of 0.02
 C03C-C03I
 1.56 with sigma of 0.02
 C03I-C03J \\sim C3AA-C03K
 with sigma of 0.02
 C03I-C5 \\sim C3AA-C5A
 with sigma of 0.02
 C03J-C5 \\sim C03K-C5A
 with sigma of 0.04
 C02U-C035 \\sim C02V-C0
 with sigma of 0.02
 C02U-C9 \\sim C02V-C9A
 with sigma of 0.02
 C035-C9 \\sim C0-C9A
 with sigma of 0.04
 P006-C03I \\sim P006-C3AA
 with sigma of 0.02
 P006-C03J \\sim P006-C03K
 with sigma of 0.04
 P006-C5 \\sim P006-C5A
 with sigma of 0.04
 P005-C02U \\sim P005-C02V
 with sigma of 0.02
 P005-C035 \\sim P005-C0
 with sigma of 0.04
 P005-C9 \\sim P005-C9A
 with sigma of 0.04
 C02B-C02U \\sim C02C-C02V
 with sigma of 0.02
 C02B-C035 \\sim C02C-C0
 with sigma of 0.04
 C02B-C9 \\sim C02C-C9A
 with sigma of 0.04
 P005-C02B \\sim P005-C02C
 with sigma of 0.04
 C03C-C03I \\sim C5AA-C3AA
 with sigma of 0.02
 C03C-C03J \\sim C5AA-C03K
 with sigma of 0.04
 C03C-C5 \\sim C5AA-C5A
 with sigma of 0.04
 P006-C03C \\sim P006-C5AA
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O009 \\sim O00C \\sim C01G \\sim C025 \\sim C02M \\sim C02Y \\sim F02L \\sim
F02X \\sim F65 \\sim F037 \\sim C02A \\sim F038 \\sim F03A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
O012 \\sim C30 \\sim F3 \\sim C1 \\sim F2 \\sim F6 \\sim C52 \\sim C69 \\sim
O009 \\sim C3 \\sim F10 \\sim F8 \\sim F9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
F14 \\sim C6 \\sim F16 \\sim F15 \\sim C41 \\sim O007 \\sim C36 \\sim C0AA
\\sim O0 \\sim C4 \\sim F13 \\sim F11 \\sim F12: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
F1E \\sim C10 \\sim F1F \\sim F4 \\sim C02D \\sim C01C \\sim C020 \\sim F02F
\\sim C01Y \\sim F02R \\sim F030 \\sim O012: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C02B \\sim C02U \\sim C9 \\sim C035 \\sim P005: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
P006 \\sim C3AA \\sim C5AA \\sim C5A \\sim C03K: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
C9A \\sim C02V \\sim C02C \\sim C0 \\sim P005: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O00C \\sim C14 \\sim C1AA \\sim C8 \\sim F1AA \\sim F1C \\sim F1A \\sim C17
\\sim O00A \\sim F19 \\sim F4AA \\sim F17 \\sim C7: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
O00A \\sim C02O \\sim F7 \\sim F5 \\sim F0AA \\sim C02J \\sim C02K \\sim O007
\\sim C036 \\sim F2AA \\sim F3AA \\sim F1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C03G \\sim P006 \\sim C03I \\sim C03J \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
C03C \\sim C03I \\sim C03J \\sim C5 \\sim P006 \\sim C03G: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O009, O00C, C01G, C025, C02M, C02Y, F02L, F02X, F65, F037, C02A, F038, F03A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O012, C30, F3, C1, F2, F6, C52, C69, O009, C3, F10, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0, C0AA, C4, F13, F11, F12, C36, C41, O007, C6, F15, F14, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02B, C02U, C9, C035, P005
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P006, C3AA, C5AA, C5A, C03K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C02C, C02V, C0, P005, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4AA, F17, C7, F19, C17, O00A, C1AA, C14, C8, F1A, F1C, F1AA, O00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2AA, C036, F3AA, C02K, O007, C02J, C02O, F7, C7, F5, F0AA, O00A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C03G, P006, C03I, C03J, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03G, P006, C03J, C03I, C5, C03C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C0AA)=Sof(C30)=Sof(C36)=Sof(H36)=Sof(C41)=Sof(C52)=Sof(H52)=Sof(C69)=
 Sof(C1)=Sof(F3)=Sof(F2)=Sof(F6)=Sof(C3)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(C4)=
 Sof(F11)=Sof(F12)=Sof(F13)=Sof(C6)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(C14)=
 Sof(C17)=Sof(F1AA)=Sof(C7)=Sof(F17)=Sof(F19)=Sof(C8)=Sof(F1A)=Sof(F1C)=
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(F4AA)=Sof(C1AA)=Sof(H1AA)=1-FVAR(1)
 Sof(C01C)=Sof(H01G)=Sof(C01G)=Sof(C01Y)=Sof(C020)=Sof(C025)=Sof(H025)=
 Sof(C02A)=Sof(C02D)=Sof(F02F)=Sof(C02J)=Sof(H02V)=Sof(C02K)=Sof(F02L)=
 Sof(C02M)=Sof(C02O)=Sof(F02R)=Sof(F02X)=Sof(C02Y)=Sof(F030)=Sof(C032)=
 Sof(H03A)=Sof(H03B)=Sof(H03C)=Sof(C036)=Sof(F037)=Sof(F038)=Sof(F03A)=
 Sof(C03G)=Sof(H03M)=Sof(H03N)=Sof(H03O)=Sof(F1)=Sof(F2AA)=Sof(F3AA)=Sof(C10)=
 Sof(F4)=Sof(F1E)=Sof(F1F)=Sof(F65)=Sof(F0AA)=Sof(F5)=Sof(F7)=FVAR(1)
 Sof(C3AA)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C5A)=Sof(H5AD)=
 Sof(H5AE)=Sof(H5AF)=Sof(C03K)=Sof(H03R)=Sof(H03S)=Sof(H03T)=1-FVAR(2)
 Sof(C03C)=Sof(H03G)=Sof(H03I)=Sof(H03J)=Sof(C03I)=Sof(C03J)=Sof(H03P)=
 Sof(H03Q)=Sof(H03U)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
 Sof(C02V)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C02C)=Sof(H02D)=
 Sof(H02E)=Sof(H02F)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(3)
 Sof(C02B)=Sof(H02S)=Sof(H02T)=Sof(H02U)=Sof(C02U)=Sof(C035)=Sof(H03D)=
 Sof(H03E)=Sof(H03F)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(3)
6.a Free rotating group:
 C10(F4,F1E,F1F)
6.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C010(H010), C013(H013), C01C(H01G), C01M(H01M), C01P(H01P),
 C024(H024), C025(H025), C029(H029), C02J(H02V), C02Z(H02Z), C03D(H03K),
 C03F(H03L), C03H(H03H), C36(H36), C52(H52), C1AA(H1AA)
6.c Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C01Q(H01A,H01B,H01C), C01V(H01D,H01E,H01F), C021(H02A,
 H02B,H02C), C022(H02G,H02H,H02I), C026(H02J,H02K,H02L), C02B(H02S,H02T,H02U),
 C02I(H02M,H02N,H02O), C02S(H02P,H02Q,H02R), C032(H03A,H03B,H03C), C035(H03D,
 H03E,H03F), C03C(H03G,H03I,H03J), C03G(H03M,H03N,H03O), C03J(H03P,H03Q,H03U),
 C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C2AA(H2AA,H2AB,H2AC), C4AA(H4AA,H4AB,H4AC),
 C5AA(H5AA,H5AB,H5AC), C5A(H5AD,H5AE,H5AF), C03K(H03R,H03S,H03T), C9A(H9AA,H9AB,
 H9AC), C02C(H02D,H02E,H02F), C0(H0A,H0B,H0C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Eu01 Eu 0.12282(2) 0.74048(2) 0.34893(2) 0.02967(8) Uani 1 1 d . . . . .
Eu02 Eu 0.37374(3) 0.26482(2) 0.15716(2) 0.03975(10) Uani 1 1 d D . . . .
P003 P -0.02584(12) 0.58979(8) 0.40112(7) 0.0273(3) Uani 1 1 d . . . . .
P004 P 0.22378(13) 0.65220(9) 0.50509(8) 0.0332(3) Uani 1 1 d . . . . .
P005 P 0.58882(18) 0.38567(10) 0.08811(9) 0.0441(4) Uani 1 1 d D U . . .
P006 P 0.2747(2) 0.3891(2) 0.02417(15) 0.0857(10) Uani 1 1 d D U . . .
O007 O 0.4258(5) 0.3314(3) 0.2549(2) 0.0465(12) Uani 1 1 d D U . . .
O008 O -0.0439(4) 0.8057(3) 0.3103(2) 0.0384(11) Uani 1 1 d . . . . .
O009 O 0.2175(6) 0.1902(4) 0.1231(3) 0.0602(16) Uani 1 1 d D U . . .
O00A O 0.3259(5) 0.1975(3) 0.2522(2) 0.0438(12) Uani 1 1 d D U . . .
O00B O 0.0498(4) 0.8011(3) 0.4416(2) 0.0360(10) Uani 1 1 d . . . . .
O00C O 0.2016(5) 0.3167(3) 0.1961(3) 0.0534(14) Uani 1 1 d D U . . .
O00D O 0.5234(6) 0.3315(4) 0.1203(3) 0.0641(19) Uani 1 1 d D . . . .
O00E O 0.1687(4) 0.8054(3) 0.2518(2) 0.0373(11) Uani 1 1 d . . . . .
F00F F 0.4825(6) 0.6031(3) 0.2945(4) 0.0809(18) Uani 1 1 d . . . . .
O00H O 0.2909(5) 0.6919(3) 0.3063(3) 0.0451(12) Uani 1 1 d . . . . .
F00I F -0.0830(8) 0.7830(4) 0.5538(3) 0.110(3) Uani 1 1 d . . . . .
F00J F -0.1815(5) 0.8895(4) 0.2350(3) 0.0803(19) Uani 1 1 d . . . . .
N00K N -0.0646(4) 0.5287(3) 0.5152(3) 0.0321(11) Uani 1 1 d . . . . .
F00L F 0.1734(6) 0.9065(3) 0.1586(4) 0.084(2) Uani 1 1 d . . . . .
F00M F 0.3348(7) 0.8577(6) 0.1733(5) 0.126(4) Uani 1 1 d . . . . .
O00N O 0.2103(4) 0.6720(3) 0.4337(2) 0.0385(11) Uani 1 1 d . . . . .
F00O F 0.0416(12) 0.5594(4) 0.1794(3) 0.141(5) Uani 1 1 d . . . . .
O00P O 0.0641(5) 0.6725(3) 0.2528(2) 0.0443(12) Uani 1 1 d . . . . .
O00R O 0.2955(6) 0.3332(5) 0.0709(4) 0.082(3) Uani 1 1 d D . . . .
O00S O 0.2787(4) 0.8142(3) 0.3854(2) 0.0348(10) Uani 1 1 d . . . . .
C00T C 0.0088(5) 0.5721(3) 0.4898(3) 0.0313(12) Uani 1 1 d . . . . .
C00U C -0.0517(6) 0.5137(4) 0.5802(3) 0.0356(13) Uani 1 1 d . . . . .
C00V C 0.2299(7) 0.8479(4) 0.1515(3) 0.0410(15) Uani 1 1 d . . . . .
F00W F 0.0269(7) 0.8661(4) 0.5564(3) 0.086(2) Uani 1 1 d . . . . .
F00X F 0.4066(7) 0.8955(7) 0.4628(5) 0.140(5) Uani 1 1 d . . . . .
C00Y C -0.1977(8) 0.4861(5) 0.3815(4) 0.056(2) Uani 1 1 d . . . . .
H00A H -0.145373 0.461857 0.354904 0.083 Uiso 1 1 calc GR . . . .
H00B H -0.275169 0.476693 0.365167 0.083 Uiso 1 1 calc GR . . . .
H00C H -0.187024 0.470724 0.426692 0.083 Uiso 1 1 calc GR . . . .
C00Z C -0.0352(8) 0.4850(5) 0.7155(4) 0.0523(19) Uani 1 1 d . . . . .
H00Z H -0.030776 0.475756 0.760705 0.063 Uiso 1 1 calc R . . . .
C010 C 0.6521(12) 0.5210(5) -0.1154(5) 0.072(3) Uani 1 1 d . . . . .
H010 H 0.725520 0.526934 -0.095548 0.087 Uiso 1 1 calc R . . . .
F011 F 0.0799(10) 0.6117(4) 0.0923(3) 0.122(4) Uani 1 1 d . . . . .
O012 O 0.4384(7) 0.1997(4) 0.0654(3) 0.071(2) Uani 1 1 d D U . . .
C013 C -0.1193(8) 0.4545(4) 0.6758(4) 0.0494(19) Uani 1 1 d . . . . .
H013 H -0.171047 0.424894 0.694680 0.059 Uiso 1 1 calc R . . . .
C014 C 0.0358(6) 0.5440(4) 0.6210(3) 0.0378(14) Uani 1 1 d . . . . .
N015 N 0.1135(5) 0.5868(3) 0.5944(3) 0.0405(13) Uani 1 1 d . . . . .
C016 C 0.1013(5) 0.6000(3) 0.5303(3) 0.0296(12) Uani 1 1 d . . . . .
C017 C -0.1749(5) 0.5636(4) 0.3781(3) 0.0423(15) Uani 1 1 d . . . . .
F019 F -0.2897(7) 0.8126(6) 0.2744(5) 0.134(4) Uani 1 1 d . . . . .
C01B C 0.1724(6) 0.7895(4) 0.1929(3) 0.0379(14) Uani 1 1 d . . . . .
C01C C 0.6340(17) 0.1652(8) 0.1007(8) 0.076(4) Uani 0.631(5) 1 d . U P A 1
H01G H 0.701766 0.148045 0.085156 0.091 Uiso 0.631(5) 1 calc R . P A 1
F01D F 0.4197(8) 0.6534(6) 0.2062(4) 0.123(4) Uani 1 1 d . . . . .
F01E F -0.2827(7) 0.9121(6) 0.3161(4) 0.118(3) Uani 1 1 d . . . . .
N01F N 0.5998(8) 0.4548(3) -0.0207(4) 0.058(2) Uani 1 1 d . . . . .
C01G C 0.1076(14) 0.2984(9) 0.2007(10) 0.066(3) Uani 0.631(5) 1 d . U P A 1
F01H F 0.5708(7) 0.6891(5) 0.2569(6) 0.134(4) Uani 1 1 d . . . . .
F01J F 0.5572(5) 0.8671(6) 0.4185(5) 0.117(3) Uani 1 1 d . . . . .
F01K F 0.4362(10) 0.9329(5) 0.3675(6) 0.147(4) Uani 1 1 d . . . . .
F01L F -0.1495(8) 0.8836(7) 0.5346(4) 0.139(4) Uani 1 1 d . . . . .
C01M C 0.0441(8) 0.5297(5) 0.6898(4) 0.059(2) Uani 1 1 d . . . . .
H01M H 0.101585 0.549919 0.717399 0.071 Uiso 1 1 calc R . . . .
F01N F 0.2236(12) 0.8352(5) 0.0879(4) 0.160(5) Uani 1 1 d . . . . .
C01O C 0.4478(8) 0.8781(7) 0.4067(6) 0.070(3) Uani 1 1 d . . . . .
C01P C 0.1385(8) 0.7299(5) 0.1600(3) 0.053(2) Uani 1 1 d . . . . .
H01P H 0.151353 0.724985 0.115311 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.0697(6) 0.5358(4) 0.3578(3) 0.0374(13) Uani 1 1 d . . . . .
H01A H 0.059774 0.544914 0.311101 0.056 Uiso 1 1 calc GR . . . .
H01B H 0.052954 0.488031 0.366105 0.056 Uiso 1 1 calc GR . . . .
H01C H 0.147579 0.545695 0.373057 0.056 Uiso 1 1 calc GR . . . .
C01S C -0.0649(9) 0.8413(5) 0.5243(4) 0.058(2) Uani 1 1 d . . . . .
C01T C -0.1214(6) 0.8370(4) 0.3380(4) 0.0438(17) Uani 1 1 d . . . . .
C01U C -0.2193(7) 0.8617(7) 0.2900(5) 0.066(3) Uani 1 1 d . . . . .
C01V C 0.2287(7) 0.7259(4) 0.5583(4) 0.0535(19) Uani 1 1 d . . . . .
H01D H 0.298359 0.751206 0.552959 0.080 Uiso 1 1 calc GR . . . .
H01E H 0.226428 0.710999 0.603534 0.080 Uiso 1 1 calc GR . . . .
H01F H 0.163920 0.755261 0.547119 0.080 Uiso 1 1 calc GR . . . .
N01W N 0.3747(9) 0.4459(5) -0.0750(4) 0.080(3) Uani 1 1 d . . . . .
C01X C 0.3556(6) 0.6014(4) 0.5207(4) 0.0432(15) Uani 1 1 d . . . . .
C01Y C 0.5517(15) 0.1591(10) -0.0211(12) 0.120(5) Uani 0.631(5) 1 d D U P A 1
C01Z C -0.0441(6) 0.8291(4) 0.4503(3) 0.0387(14) Uani 1 1 d . . . . .
C020 C 0.5396(18) 0.1747(8) 0.0563(8) 0.074(3) Uani 0.631(5) 1 d . U P A 1
C021 C 0.3856(7) 0.5875(6) 0.5950(4) 0.062(2) Uani 1 1 d . . . . .
H02A H 0.392721 0.630792 0.618285 0.092 Uiso 1 1 calc GR . . . .
H02B H 0.456917 0.562689 0.600085 0.092 Uiso 1 1 calc GR . . . .
H02C H 0.325795 0.560376 0.612801 0.092 Uiso 1 1 calc GR . . . .
C022 C -0.2549(6) 0.6041(6) 0.4214(4) 0.060(2) Uani 1 1 d . . . . .
H02G H -0.252552 0.584063 0.464943 0.090 Uiso 1 1 calc GR . . . .
H02H H -0.331943 0.602174 0.401873 0.090 Uiso 1 1 calc GR . . . .
H02I H -0.230240 0.651548 0.424511 0.090 Uiso 1 1 calc GR . . . .
C023 C 0.5188(9) 0.4229(4) 0.0111(4) 0.051(2) Uani 1 1 d . . . . .
C024 C 0.6280(13) 0.5464(5) -0.1749(6) 0.071(3) Uani 1 1 d . . . . .
H024 H 0.682604 0.571413 -0.196551 0.085 Uiso 1 1 calc R . . . .
C025 C 0.0495(12) 0.2413(11) 0.1704(9) 0.070(3) Uani 0.631(5) 1 d . U P A 1
H025 H -0.029101 0.235502 0.173815 0.085 Uiso 0.631(5) 1 calc R . P A 1
C026 C -0.1930(6) 0.5884(6) 0.3055(4) 0.051(2) Uani 1 1 d . . . . .
H02J H -0.168125 0.635641 0.302314 0.077 Uiso 1 1 calc GR . . . .
H02K H -0.273003 0.585250 0.291479 0.077 Uiso 1 1 calc GR . . . .
H02L H -0.149237 0.559753 0.277529 0.077 Uiso 1 1 calc GR . . . .
C027 C 0.3820(7) 0.8153(5) 0.3747(4) 0.0446(16) Uani 1 1 d . . . . .
C028 C 0.5689(10) 0.4848(4) -0.0807(4) 0.056(2) Uani 1 1 d . . . . .
C029 C -0.1297(6) 0.4662(4) 0.6087(4) 0.0404(15) Uani 1 1 d . . . . .
H029 H -0.186231 0.443896 0.582141 0.048 Uiso 1 1 calc R . . . .
C02A C 0.0304(19) 0.3514(15) 0.2409(12) 0.104(4) Uani 0.631(5) 1 d D U P A 1
C02B C 0.696(2) 0.4121(14) 0.2059(13) 0.075(6) Uani 0.54(3) 1 d D U P A 1
H02S H 0.740411 0.373180 0.193147 0.113 Uiso 0.54(3) 1 calc GR . P A 1
H02T H 0.632167 0.396088 0.229861 0.113 Uiso 0.54(3) 1 calc GR . P A 1
H02U H 0.742562 0.442579 0.233536 0.113 Uiso 0.54(3) 1 calc GR . P A 1
F02C F -0.0834(11) 0.6247(7) 0.1403(6) 0.160(5) Uani 1 1 d . . . . .
C02D C 0.6300(16) 0.1810(10) 0.1691(9) 0.081(4) Uani 0.631(5) 1 d . U P A 1
C02E C 0.0364(14) 0.6165(6) 0.1517(5) 0.085(4) Uani 1 1 d . . . . .
F02F F 0.5985(18) 0.0963(8) -0.0241(8) 0.134(5) Uani 0.631(5) 1 d D U P A 1
C02H C 0.0847(9) 0.6766(4) 0.1934(4) 0.053(2) Uani 1 1 d . . . . .
C02I C 0.3418(10) 0.5351(7) 0.4835(7) 0.090(4) Uani 1 1 d . . . . .
H02M H 0.280889 0.508583 0.500911 0.134 Uiso 1 1 calc GR . . . .
H02N H 0.412063 0.509194 0.488196 0.134 Uiso 1 1 calc GR . . . .
H02O H 0.323518 0.544800 0.437489 0.134 Uiso 1 1 calc GR . . . .
C02J C 0.3553(11) 0.2700(8) 0.3466(5) 0.048(2) Uani 0.631(5) 1 d . U P A 1
H02V H 0.345520 0.273691 0.391826 0.057 Uiso 0.631(5) 1 calc R . P A 1
C02K C 0.4030(14) 0.3255(8) 0.3138(6) 0.058(2) Uani 0.631(5) 1 d . U P A 1
F02L F 0.0904(13) 0.1078(9) 0.0475(6) 0.112(4) Uani 0.631(5) 1 d . U P A 1
C02M C 0.1142(14) 0.1922(11) 0.1343(8) 0.068(3) Uani 0.631(5) 1 d . U P A 1
C02O C 0.3213(11) 0.2085(7) 0.3132(5) 0.0405(19) Uani 0.631(5) 1 d . U P A 1
C02Q C 0.4577(12) 0.4765(5) -0.1092(5) 0.074(3) Uani 1 1 d . . . . .
F02R F 0.4506(18) 0.1516(13) -0.0570(9) 0.156(6) Uani 0.631(5) 1 d D U P A 1
C02S C 0.4527(7) 0.6418(7) 0.4925(6) 0.082(4) Uani 1 1 d . . . . .
H02P H 0.440973 0.643784 0.445072 0.123 Uiso 1 1 calc GR . . . .
H02Q H 0.524393 0.619298 0.504289 0.123 Uiso 1 1 calc GR . . . .
H02R H 0.454048 0.688001 0.510186 0.123 Uiso 1 1 calc GR . . . .
C02T C 0.4042(9) 0.4207(5) -0.0152(4) 0.059(2) Uani 1 1 d . . . . .
C02U C 0.647(2) 0.4535(11) 0.1399(13) 0.076(4) Uani 0.54(3) 1 d D U P A 1
C02W C 0.3942(8) 0.7110(5) 0.3055(4) 0.052(2) Uani 1 1 d . . . . .
F02X F -0.0607(13) 0.1525(10) 0.0771(8) 0.117(4) Uani 0.631(5) 1 d . U P A 1
C02Y C 0.046(2) 0.1295(18) 0.1044(13) 0.094(4) Uani 0.631(5) 1 d . U P A 1
C02Z C 0.4427(7) 0.7694(6) 0.3377(5) 0.059(2) Uani 1 1 d . . . . .
H02Z H 0.520541 0.777811 0.333871 0.071 Uiso 1 1 calc R . . . .
F030 F 0.6478(18) 0.1891(10) -0.0363(8) 0.150(5) Uani 0.631(5) 1 d D U P A 1
C032 C 0.7291(11) 0.3497(8) 0.0653(7) 0.051(3) Uani 0.631(5) 1 d . . P A 1
H03A H 0.761456 0.321715 0.100989 0.076 Uiso 0.631(5) 1 calc GR . P A 1
H03B H 0.780666 0.387074 0.056952 0.076 Uiso 0.631(5) 1 calc GR . P A 1
H03C H 0.717645 0.321846 0.026059 0.076 Uiso 0.631(5) 1 calc GR . P A 1
C033 C 0.4642(9) 0.6630(7) 0.2638(5) 0.072(3) Uani 1 1 d . . . . .
C035 C 0.540(3) 0.4926(12) 0.1648(12) 0.084(6) Uani 0.54(3) 1 d D U P A 1
H03D H 0.510647 0.524302 0.131189 0.126 Uiso 0.54(3) 1 calc GR . P A 1
H03E H 0.561580 0.517709 0.204555 0.126 Uiso 0.54(3) 1 calc GR . P A 1
H03F H 0.481096 0.459522 0.173737 0.126 Uiso 0.54(3) 1 calc GR . P A 1
C036 C 0.4591(14) 0.3809(7) 0.3611(7) 0.073(2) Uani 0.631(5) 1 d D U P A 1
F037 F 0.0100(14) 0.4044(9) 0.1999(11) 0.131(5) Uani 0.631(5) 1 d D U P A 1
F038 F -0.0666(12) 0.3239(9) 0.2580(11) 0.130(4) Uani 0.631(5) 1 d D U P A 1
F03A F 0.0862(14) 0.3689(9) 0.2980(9) 0.129(5) Uani 0.631(5) 1 d D U P A 1
C03C C 0.223(4) 0.2992(19) -0.0854(17) 0.133(8) Uani 0.46(3) 1 d D U P A 1
H03G H 0.228783 0.256671 -0.060793 0.199 Uiso 0.46(3) 1 calc GR . P A 1
H03I H 0.298559 0.315174 -0.094070 0.199 Uiso 0.46(3) 1 calc GR . P A 1
H03J H 0.179441 0.291562 -0.126596 0.199 Uiso 0.46(3) 1 calc GR . P A 1
C03D C 0.4280(17) 0.5002(8) -0.1741(6) 0.111(5) Uani 1 1 d . . . . .
H03K H 0.355391 0.493445 -0.194837 0.134 Uiso 1 1 calc R . . . .
C03F C 0.5166(18) 0.5349(7) -0.2053(6) 0.109(6) Uani 1 1 d . . . . .
H03L H 0.501059 0.551181 -0.248290 0.131 Uiso 1 1 calc R . . . .
C03G C 0.2105(18) 0.4649(11) 0.0504(11) 0.103(4) Uani 0.631(5) 1 d D U P A 1
H03M H 0.148100 0.453445 0.077187 0.155 Uiso 0.631(5) 1 calc GR . P A 1
H03N H 0.181778 0.491027 0.012413 0.155 Uiso 0.631(5) 1 calc GR . P A 1
H03O H 0.266099 0.492119 0.075909 0.155 Uiso 0.631(5) 1 calc GR . P A 1
C03H C -0.1294(7) 0.8498(5) 0.4051(4) 0.053(2) Uani 1 1 d . . . . .
H03H H -0.193470 0.872754 0.419422 0.063 Uiso 1 1 calc R . . . .
C03I C 0.161(3) 0.3558(15) -0.0435(12) 0.118(6) Uani 0.46(3) 1 d D U P A 1
C03J C 0.124(3) 0.425(2) -0.0771(18) 0.117(7) Uani 0.46(3) 1 d D U P A 1
H03P H 0.069950 0.415485 -0.113653 0.176 Uiso 0.46(3) 1 calc GR . P A 1
H03Q H 0.190687 0.447110 -0.093029 0.176 Uiso 0.46(3) 1 calc GR . P A 1
H03U H 0.089950 0.454003 -0.045609 0.176 Uiso 0.46(3) 1 calc GR . P A 1
C9 C 0.737(3) 0.4975(14) 0.1230(12) 0.086(6) Uani 0.54(3) 1 d D U P A 1
H9A H 0.801907 0.470014 0.112062 0.129 Uiso 0.54(3) 1 calc GR . P A 1
H9B H 0.758837 0.527031 0.159890 0.129 Uiso 0.54(3) 1 calc GR . P A 1
H9C H 0.712025 0.525333 0.085488 0.129 Uiso 0.54(3) 1 calc GR . P A 1
C5 C 0.064(3) 0.346(3) 0.0067(19) 0.124(8) Uani 0.46(3) 1 d D U P A 1
H5A H 0.056246 0.387939 0.031567 0.187 Uiso 0.46(3) 1 calc GR . P A 1
H5B H 0.085057 0.308687 0.036529 0.187 Uiso 0.46(3) 1 calc GR . P A 1
H5C H -0.007121 0.335381 -0.017251 0.187 Uiso 0.46(3) 1 calc GR . P A 1
F1 F 0.4723(15) 0.4425(6) 0.3367(7) 0.089(3) Uani 0.631(5) 1 d D U P A 1
F2AA F 0.3999(15) 0.3917(7) 0.4147(6) 0.092(3) Uani 0.631(5) 1 d D U P A 1
F3AA F 0.5657(12) 0.3726(8) 0.3844(7) 0.108(3) Uani 0.631(5) 1 d D U P A 1
C10 C 0.7311(8) 0.1655(8) 0.2131(6) 0.127(5) Uani 0.631(5) 1 d . U P A 1
F4 F 0.7768(13) 0.2252(8) 0.2359(10) 0.163(6) Uani 0.631(5) 1 d G U P A 1
F1E F 0.6992(14) 0.1299(10) 0.2656(9) 0.120(6) Uani 0.631(5) 1 d G U P A 1
F1F F 0.8159(12) 0.1297(9) 0.1873(6) 0.162(6) Uani 0.631(5) 1 d G U P A 1
F65 F 0.0217(18) 0.0834(11) 0.1386(9) 0.132(5) Uani 0.631(5) 1 d . U P A 1
F0AA F 0.2883(12) 0.0966(8) 0.3447(9) 0.080(3) Uani 0.631(5) 1 d . U P A 1
F5 F 0.1596(9) 0.1441(7) 0.3332(6) 0.085(3) Uani 0.631(5) 1 d . U P A 1
F7 F 0.2697(10) 0.1624(5) 0.4157(4) 0.075(2) Uani 0.631(5) 1 d . U P A 1
C0AA C 0.607(3) 0.238(2) 0.2406(15) 0.086(4) Uani 0.369(5) 1 d . U P A 2
C30 C 0.378(3) 0.184(2) 0.0118(15) 0.097(4) Uani 0.369(5) 1 d D U P A 2
C36 C 0.595(3) 0.2914(19) 0.2954(14) 0.081(5) Uani 0.369(5) 1 d . U P A 2
H36 H 0.655448 0.297470 0.327412 0.097 Uiso 0.369(5) 1 calc R . P A 2
C41 C 0.503(2) 0.3287(16) 0.2979(12) 0.069(4) Uani 0.369(5) 1 d D U P A 2
C52 C 0.258(4) 0.162(2) 0.0098(17) 0.098(5) Uani 0.369(5) 1 d . U P A 2
H52 H 0.224386 0.143616 -0.029284 0.118 Uiso 0.369(5) 1 calc R . P A 2
C69 C 0.192(3) 0.168(2) 0.0658(18) 0.097(5) Uani 0.369(5) 1 d D U P A 2
C1 C 0.453(3) 0.1752(19) -0.0502(14) 0.121(5) Uani 0.369(5) 1 d D U P A 2
F3 F 0.519(3) 0.120(2) -0.0311(15) 0.137(7) Uani 0.369(5) 1 d D U P A 2
F2 F 0.387(2) 0.1610(17) -0.1049(11) 0.134(7) Uani 0.369(5) 1 d D U P A 2
F6 F 0.537(3) 0.2203(15) -0.0553(8) 0.119(6) Uani 0.369(5) 1 d D U P A 2
C3 C 0.084(3) 0.1187(19) 0.0694(17) 0.135(6) Uani 0.369(5) 1 d D U P A 2
F8 F 0.065(3) 0.0784(16) 0.0165(13) 0.152(7) Uani 0.369(5) 1 d D U P A 2
F9 F 0.004(3) 0.1639(15) 0.0672(18) 0.147(7) Uani 0.369(5) 1 d D U P A 2
F10 F 0.075(2) 0.0791(18) 0.1215(13) 0.129(7) Uani 0.369(5) 1 d D U P A 2
C4 C 0.723(4) 0.193(3) 0.241(2) 0.100(4) Uani 0.369(5) 1 d . U P A 2
F11 F 0.774(2) 0.2083(14) 0.1881(10) 0.099(5) Uani 0.369(5) 1 d . U P A 2
F12 F 0.793(2) 0.2233(15) 0.2880(12) 0.109(5) Uani 0.369(5) 1 d . U P A 2
F13 F 0.732(3) 0.136(2) 0.2566(18) 0.111(5) Uani 0.369(5) 1 d . U P A 2
C6 C 0.4115(19) 0.3979(15) 0.3490(16) 0.095(5) Uani 0.369(5) 1 d D U P A 2
F14 F 0.350(2) 0.4492(10) 0.3230(12) 0.110(6) Uani 0.369(5) 1 d D U P A 2
F15 F 0.391(3) 0.3672(15) 0.4047(14) 0.112(7) Uani 0.369(5) 1 d D U P A 2
F16 F 0.5162(19) 0.4216(16) 0.3530(15) 0.099(6) Uani 0.369(5) 1 d D U P A 2
C14 C 0.144(3) 0.3129(17) 0.2401(15) 0.070(3) Uani 0.369(5) 1 d . U P A 2
C17 C 0.240(2) 0.2078(14) 0.2903(12) 0.060(3) Uani 0.369(5) 1 d . U P A 2
F1AA F -0.0467(17) 0.3345(12) 0.1933(10) 0.090(4) Uani 0.369(5) 1 d . U P A 2
C7 C 0.261(2) 0.1561(14) 0.3515(11) 0.0509(17) Uani 0.369(5) 1 d . U P . .
F17 F 0.1679(16) 0.1591(9) 0.3832(10) 0.078(3) Uani 0.369(5) 1 d . U P A 2
F19 F 0.3276(14) 0.0936(12) 0.3445(12) 0.055(3) Uani 0.369(5) 1 d . U P A 2
C8 C 0.026(4) 0.346(3) 0.2400(18) 0.071(3) Uani 0.369(5) 1 d . U P A 2
F1A F -0.0100(19) 0.3537(12) 0.2988(9) 0.087(4) Uani 0.369(5) 1 d . U P A 2
F1C F 0.053(2) 0.4186(11) 0.2363(11) 0.086(4) Uani 0.369(5) 1 d . U P A 2
C2AA C 0.260(3) 0.4622(16) 0.0946(17) 0.088(11) Uani 0.369(5) 1 d . . P A 2
H2AA H 0.184136 0.461268 0.109843 0.132 Uiso 0.369(5) 1 calc GR . P A 2
H2AB H 0.275308 0.506949 0.076309 0.132 Uiso 0.369(5) 1 calc GR . P A 2
H2AC H 0.314957 0.453006 0.131053 0.132 Uiso 0.369(5) 1 calc GR . P A 2
C4AA C 0.666(3) 0.3266(17) 0.0551(15) 0.075(8) Uani 0.369(5) 1 d . U P A 2
H4AA H 0.716631 0.305763 0.088843 0.113 Uiso 0.369(5) 1 calc GR . P A 2
H4AB H 0.711253 0.347448 0.022134 0.113 Uiso 0.369(5) 1 calc GR . P A 2
H4AC H 0.617169 0.291799 0.034719 0.113 Uiso 0.369(5) 1 calc GR . P A 2
F4AA F 0.3292(16) 0.1922(9) 0.3883(8) 0.078(3) Uani 0.369(5) 1 d . U P A 2
C1AA C 0.152(2) 0.2594(14) 0.2910(13) 0.068(4) Uani 0.369(5) 1 d . U P A 2
H1AA H 0.100257 0.258806 0.324060 0.081 Uiso 0.369(5) 1 calc R . P A 2
O18 O -0.0148(4) 0.6661(3) 0.3863(2) 0.0320(9) Uani 1 1 d . . . . .
O0 O 0.5446(6) 0.2071(5) 0.1962(3) 0.073(2) Uani 1 1 d . U . . .
C3AA C 0.197(2) 0.3355(14) -0.0442(11) 0.110(5) Uani 0.54(3) 1 d D U P A 2
C5AA C 0.281(3) 0.2896(18) -0.0854(14) 0.118(7) Uani 0.54(3) 1 d D U P A 2
H5AA H 0.299149 0.314176 -0.124686 0.178 Uiso 0.54(3) 1 calc GR . P A 2
H5AB H 0.244225 0.246582 -0.097500 0.178 Uiso 0.54(3) 1 calc GR . P A 2
H5AC H 0.350320 0.280575 -0.058666 0.178 Uiso 0.54(3) 1 calc GR . P A 2
C5A C 0.100(2) 0.296(2) -0.0086(12) 0.105(7) Uani 0.54(3) 1 d D U P A 2
H5AD H 0.089023 0.317854 0.033302 0.158 Uiso 0.54(3) 1 calc GR . P A 2
H5AE H 0.122283 0.248779 -0.001560 0.158 Uiso 0.54(3) 1 calc GR . P A 2
H5AF H 0.029677 0.298033 -0.035842 0.158 Uiso 0.54(3) 1 calc GR . P A 2
C03K C 0.116(2) 0.380(2) -0.0891(14) 0.117(8) Uani 0.54(3) 1 d D U P A 2
H03R H 0.153312 0.422571 -0.098453 0.176 Uiso 0.54(3) 1 calc GR . P A 2
H03S H 0.047095 0.388572 -0.067376 0.176 Uiso 0.54(3) 1 calc GR . P A 2
H03T H 0.098196 0.355142 -0.129822 0.176 Uiso 0.54(3) 1 calc GR . P A 2
C02V C 0.606(3) 0.4547(11) 0.1487(10) 0.063(4) Uani 0.46(3) 1 d D U P A 2
C9A C 0.657(3) 0.4308(14) 0.2115(11) 0.067(5) Uani 0.46(3) 1 d D U P A 2
H9AA H 0.625108 0.386534 0.221888 0.101 Uiso 0.46(3) 1 calc GR . P A 2
H9AB H 0.641026 0.463507 0.245517 0.101 Uiso 0.46(3) 1 calc GR . P A 2
H9AC H 0.738383 0.426542 0.208709 0.101 Uiso 0.46(3) 1 calc GR . P A 2
C02C C 0.476(3) 0.4835(12) 0.1581(12) 0.069(5) Uani 0.46(3) 1 d D U P A 2
H02D H 0.440919 0.456249 0.190903 0.103 Uiso 0.46(3) 1 calc GR . P A 2
H02E H 0.431596 0.480225 0.116640 0.103 Uiso 0.46(3) 1 calc GR . P A 2
H02F H 0.480089 0.531032 0.172082 0.103 Uiso 0.46(3) 1 calc GR . P A 2
C0 C 0.670(3) 0.5179(13) 0.1220(11) 0.073(6) Uani 0.46(3) 1 d D U P A 2
H0A H 0.739587 0.502715 0.103641 0.109 Uiso 0.46(3) 1 calc GR . P A 2
H0B H 0.687941 0.549871 0.157507 0.109 Uiso 0.46(3) 1 calc GR . P A 2
H0C H 0.621968 0.540420 0.088117 0.109 Uiso 0.46(3) 1 calc GR . 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
Eu01 P003 3.5782(15) . ?
Eu01 O008 2.406(5) . ?
Eu01 O00B 2.408(4) . ?
Eu01 O00E 2.417(5) . ?
Eu01 O00H 2.383(5) . ?
Eu01 O00N 2.345(5) . ?
Eu01 O00P 2.409(5) . ?
Eu01 O00S 2.389(5) . ?
Eu01 O18 2.315(5) . ?
Eu02 O007 2.403(5) . ?
Eu02 O009 2.391(6) . ?
Eu02 O00A 2.413(5) . ?
Eu02 O00C 2.419(6) . ?
Eu02 O00D 2.329(6) . ?
Eu02 O00R 2.328(6) . ?
Eu02 O012 2.399(6) . ?
Eu02 C0AA 3.15(3) . ?
Eu02 O0 2.376(8) . ?
P003 C00T 1.844(6) . ?
P003 C017 1.842(6) . ?
P003 C01Q 1.793(6) . ?
P003 O18 1.510(5) . ?
P004 O00N 1.492(5) . ?
P004 C016 1.845(6) . ?
P004 C01V 1.782(8) . ?
P004 C01X 1.835(7) . ?
P005 O00D 1.469(6) . ?
P005 C023 1.856(9) . ?
P005 C02U 1.785(17) . ?
P005 C032 1.863(13) . ?
P005 C4AA 1.62(3) . ?
P005 C02V 1.812(16) . ?
P006 O00R 1.444(7) . ?
P006 C02T 1.855(10) . ?
P006 C03G 1.741(18) . ?
P006 C03I 1.96(2) . ?
P006 C2AA 2.02(4) . ?
P006 C3AA 1.91(2) . ?
O007 C02K 1.241(13) . ?
O007 C41 1.22(2) . ?
O008 C01T 1.247(9) . ?
O009 C02M 1.240(17) . ?
O009 C69 1.25(3) . ?
O00A C02O 1.255(12) . ?
O00A C17 1.32(2) . ?
O00B C01Z 1.244(9) . ?
O00C C01G 1.161(17) . ?
O00C C14 1.15(3) . ?
O00E C01B 1.233(8) . ?
F00F C033 1.323(14) . ?
O00H C02W 1.261(11) . ?
F00I C01S 1.297(12) . ?
F00J C01U 1.333(11) . ?
N00K C00T 1.325(8) . ?
N00K C00U 1.344(9) . ?
F00L C00V 1.322(10) . ?
F00M C00V 1.289(12) . ?
F00O C02E 1.235(14) . ?
O00P C02H 1.241(9) . ?
O00S C027 1.238(9) . ?
C00T C016 1.420(9) . ?
C00U C014 1.400(10) . ?
C00U C029 1.436(9) . ?
C00V C01B 1.578(9) . ?
C00V F01N 1.306(10) . ?
F00W C01S 1.307(12) . ?
F00X C01O 1.302(13) . ?
C00Y C017 1.521(12) . ?
C00Z C013 1.362(13) . ?
C00Z C01M 1.388(12) . ?
C010 C024 1.312(16) . ?
C010 C028 1.417(13) . ?
F011 C02E 1.335(11) . ?
O012 C020 1.30(2) . ?
O012 C30 1.29(4) . ?
C013 C029 1.373(11) . ?
C014 N015 1.363(9) . ?
C014 C01M 1.415(10) . ?
N015 C016 1.319(8) . ?
C017 C022 1.533(11) . ?
C017 C026 1.546(10) . ?
F019 C01U 1.280(14) . ?
C01B C01P 1.373(11) . ?
C01C C020 1.39(3) . ?
C01C C02D 1.42(2) . ?
F01D C033 1.258(14) . ?
F01E C01U 1.350(13) . ?
N01F C023 1.328(10) . ?
N01F C028 1.372(12) . ?
C01G C025 1.41(2) . ?
C01G C02A 1.61(4) . ?
F01H C033 1.357(14) . ?
F01J C01O 1.301(12) . ?
F01K C01O 1.323(16) . ?
F01L C01S 1.307(12) . ?
C01O C027 1.554(13) . ?
C01P C02H 1.400(11) . ?
C01S C01Z 1.547(10) . ?
C01T C01U 1.528(11) . ?
C01T C03H 1.387(11) . ?
N01W C02Q 1.358(14) . ?
N01W C02T 1.328(11) . ?
C01X C021 1.543(10) . ?
C01X C02I 1.487(14) . ?
C01X C02S 1.516(11) . ?
C01Y C020 1.61(3) . ?
C01Y F02F 1.331(14) . ?
C01Y F02R 1.355(13) . ?
C01Y F030 1.315(13) . ?
C01Z C03H 1.370(12) . ?
C023 C02T 1.409(14) . ?
C024 C03F 1.42(2) . ?
C025 C02M 1.44(3) . ?
C027 C02Z 1.382(13) . ?
C028 C02Q 1.396(17) . ?
C02A F037 1.329(14) . ?
C02A F038 1.316(14) . ?
C02A F03A 1.332(14) . ?
C02B C02U 1.62(3) . ?
F02C C02E 1.412(19) . ?
C02D C10 1.46(2) . ?
C02D O0 1.269(15) . ?
C02E C02H 1.522(13) . ?
C02J C02K 1.393(19) . ?
C02J C02O 1.411(18) . ?
C02K C036 1.55(2) . ?
F02L C02Y 1.35(3) . ?
C02M C02Y 1.55(3) . ?
C02O C7 1.48(2) . ?
C02Q C03D 1.413(16) . ?
C02U C035 1.57(2) . ?
C02U C9 1.41(3) . ?
C02W C02Z 1.404(15) . ?
C02W C033 1.524(13) . ?
F02X C02Y 1.41(3) . ?
C02Y F65 1.17(3) . ?
C036 F1 1.300(12) . ?
C036 F2AA 1.336(12) . ?
C036 F3AA 1.313(13) . ?
C03C C03I 1.59(2) . ?
C03D C03F 1.41(2) . ?
C03I C03J 1.54(2) . ?
C03I C5 1.57(2) . ?
C10 F4 1.3386 . ?
C10 F1E 1.3358 . ?
C10 F1F 1.3395 . ?
F0AA F5 1.762(19) . ?
F0AA C7 1.20(3) . ?
F5 C7 1.24(3) . ?
F7 C7 1.30(2) . ?
C0AA C36 1.53(5) . ?
C0AA C4 1.60(6) . ?
C0AA O0 1.27(4) . ?
C30 C52 1.47(5) . ?
C30 C1 1.58(3) . ?
C36 C41 1.30(4) . ?
C41 C6 2.04(5) . ?
C52 C69 1.41(5) . ?
C69 C3 1.58(3) . ?
C1 F3 1.351(14) . ?
C1 F2 1.334(14) . ?
C1 F6 1.319(14) . ?
C3 F8 1.33(3) . ?
C3 F9 1.28(3) . ?
C3 F10 1.31(3) . ?
C4 F11 1.29(4) . ?
C4 F12 1.34(6) . ?
C4 F13 1.16(6) . ?
C6 F14 1.311(14) . ?
C6 F15 1.309(14) . ?
C6 F16 1.302(14) . ?
C14 C8 1.52(6) . ?
C14 C1AA 1.46(4) . ?
C17 C7 1.59(3) . ?
C17 C1AA 1.43(4) . ?
F1AA C8 1.25(4) . ?
C7 F17 1.29(2) . ?
C7 F19 1.45(3) . ?
C7 F4AA 1.27(3) . ?
C8 F1A 1.29(4) . ?
C8 F1C 1.44(5) . ?
C3AA C5AA 1.60(2) . ?
C3AA C5A 1.569(19) . ?
C3AA C03K 1.52(2) . ?
C02V C9A 1.44(3) . ?
C02V C02C 1.63(3) . ?
C02V C0 1.55(2) . ?

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
O008 Eu01 P003 97.10(13) . . ?
O008 Eu01 O00B 71.32(17) . . ?
O008 Eu01 O00E 71.40(17) . . ?
O008 Eu01 O00P 80.78(19) . . ?
O00B Eu01 P003 87.96(12) . . ?
O00B Eu01 O00E 119.10(19) . . ?
O00B Eu01 O00P 142.69(19) . . ?
O00E Eu01 P003 142.82(12) . . ?
O00H Eu01 P003 102.22(14) . . ?
O00H Eu01 O008 139.10(18) . . ?
O00H Eu01 O00B 144.23(19) . . ?
O00H Eu01 O00E 71.43(19) . . ?
O00H Eu01 O00P 72.1(2) . . ?
O00H Eu01 O00S 73.60(19) . . ?
O00N Eu01 P003 61.57(12) . . ?
O00N Eu01 O008 146.89(16) . . ?
O00N Eu01 O00B 82.25(17) . . ?
O00N Eu01 O00E 140.96(17) . . ?
O00N Eu01 O00H 73.25(18) . . ?
O00N Eu01 O00P 111.8(2) . . ?
O00N Eu01 O00S 79.74(18) . . ?
O00P Eu01 P003 71.12(12) . . ?
O00P Eu01 O00E 72.15(17) . . ?
O00S Eu01 P003 140.06(13) . . ?
O00S Eu01 O008 111.93(19) . . ?
O00S Eu01 O00B 76.74(17) . . ?
O00S Eu01 O00E 74.85(17) . . ?
O00S Eu01 O00P 138.23(17) . . ?
O18 Eu01 P003 16.53(12) . . ?
O18 Eu01 O008 82.34(17) . . ?
O18 Eu01 O00B 76.19(17) . . ?
O18 Eu01 O00E 141.24(16) . . ?
O18 Eu01 O00H 118.51(17) . . ?
O18 Eu01 O00N 72.04(16) . . ?
O18 Eu01 O00P 75.97(16) . . ?
O18 Eu01 O00S 143.00(16) . . ?
O007 Eu02 O00A 72.12(19) . . ?
O007 Eu02 O00C 71.6(2) . . ?
O007 Eu02 C0AA 58.9(7) . . ?
O009 Eu02 O007 135.07(19) . . ?
O009 Eu02 O00A 72.2(2) . . ?
O009 Eu02 O00C 73.1(2) . . ?
O009 Eu02 O012 74.5(2) . . ?
O009 Eu02 C0AA 132.2(8) . . ?
O00A Eu02 O00C 74.1(2) . . ?
O00A Eu02 C0AA 73.7(6) . . ?
O00C Eu02 C0AA 126.9(6) . . ?
O00D Eu02 O007 79.1(2) . . ?
O00D Eu02 O009 144.6(2) . . ?
O00D Eu02 O00A 140.1(2) . . ?
O00D Eu02 O00C 122.0(3) . . ?
O00D Eu02 O012 76.4(2) . . ?
O00D Eu02 C0AA 67.9(7) . . ?
O00D Eu02 O0 74.6(3) . . ?
O00R Eu02 O007 112.3(3) . . ?
O00R Eu02 O009 82.5(3) . . ?
O00R Eu02 O00A 143.3(2) . . ?
O00R Eu02 O00C 73.4(2) . . ?
O00R Eu02 O00D 73.4(3) . . ?
O00R Eu02 O012 81.1(3) . . ?
O00R Eu02 C0AA 141.2(7) . . ?
O00R Eu02 O0 142.8(2) . . ?
O012 Eu02 O007 147.1(2) . . ?
O012 Eu02 O00A 115.6(2) . . ?
O012 Eu02 O00C 140.8(3) . . ?
O012 Eu02 C0AA 91.4(7) . . ?
O0 Eu02 O007 79.3(3) . . ?
O0 Eu02 O009 115.0(3) . . ?
O0 Eu02 O00A 73.4(2) . . ?
O0 Eu02 O00C 141.5(2) . . ?
O0 Eu02 O012 73.3(3) . . ?
O0 Eu02 C0AA 21.1(8) . . ?
C00T P003 Eu01 110.9(2) . . ?
C017 P003 Eu01 128.0(3) . . ?
C017 P003 C00T 109.9(3) . . ?
C01Q P003 Eu01 90.0(2) . . ?
C01Q P003 C00T 105.1(3) . . ?
C01Q P003 C017 108.9(3) . . ?
O18 P003 Eu01 25.87(16) . . ?
O18 P003 C00T 110.9(3) . . ?
O18 P003 C017 108.0(3) . . ?
O18 P003 C01Q 114.0(3) . . ?
O00N P004 C016 111.7(3) . . ?
O00N P004 C01V 112.1(4) . . ?
O00N P004 C01X 109.9(3) . . ?
C01V P004 C016 105.4(3) . . ?
C01V P004 C01X 109.1(4) . . ?
C01X P004 C016 108.4(3) . . ?
O00D P005 C023 115.6(4) . . ?
O00D P005 C02U 116.8(10) . . ?
O00D P005 C032 109.5(6) . . ?
O00D P005 C4AA 90.1(13) . . ?
O00D P005 C02V 105.1(7) . . ?
C023 P005 C032 106.5(5) . . ?
C02U P005 C023 109.9(9) . . ?
C02U P005 C032 96.3(10) . . ?
C4AA P005 C023 98.9(12) . . ?
C4AA P005 C02V 138.9(18) . . ?
C02V P005 C023 107.8(9) . . ?
O00R P006 C02T 114.7(5) . . ?
O00R P006 C03G 119.2(8) . . ?
O00R P006 C03I 106.9(9) . . ?
O00R P006 C2AA 94.5(9) . . ?
O00R P006 C3AA 97.0(9) . . ?
C02T P006 C03I 110.1(9) . . ?
C02T P006 C2AA 100.3(10) . . ?
C02T P006 C3AA 103.4(8) . . ?
C03G P006 C02T 103.4(8) . . ?
C03G P006 C03I 101.6(11) . . ?
C3AA P006 C2AA 146.3(14) . . ?
C02K O007 Eu02 132.9(8) . . ?
C41 O007 Eu02 134.6(16) . . ?
C01T O008 Eu01 134.6(5) . . ?
C02M O009 Eu02 131.4(10) . . ?
C69 O009 Eu02 127.1(15) . . ?
C02O O00A Eu02 135.7(7) . . ?
C17 O00A Eu02 127.3(11) . . ?
C01Z O00B Eu01 132.8(5) . . ?
C01G O00C Eu02 135.1(10) . . ?
C14 O00C Eu02 139.7(15) . . ?
P005 O00D Eu02 162.8(5) . . ?
C01B O00E Eu01 132.7(5) . . ?
C02W O00H Eu01 134.3(6) . . ?
C00T N00K C00U 118.6(6) . . ?
P004 O00N Eu01 149.9(3) . . ?
C02H O00P Eu01 133.1(5) . . ?
P006 O00R Eu02 162.8(6) . . ?
C027 O00S Eu01 133.5(5) . . ?
N00K C00T P003 112.7(5) . . ?
N00K C00T C016 120.2(6) . . ?
C016 C00T P003 127.1(5) . . ?
N00K C00U C014 121.3(6) . . ?
N00K C00U C029 119.6(6) . . ?
C014 C00U C029 119.2(6) . . ?
F00L C00V C01B 108.8(6) . . ?
F00M C00V F00L 107.8(9) . . ?
F00M C00V C01B 110.5(7) . . ?
F00M C00V F01N 111.0(9) . . ?
F01N C00V F00L 105.7(9) . . ?
F01N C00V C01B 112.8(7) . . ?
C013 C00Z C01M 121.5(7) . . ?
C024 C010 C028 121.6(14) . . ?
C020 O012 Eu02 129.5(9) . . ?
C30 O012 Eu02 126.1(18) . . ?
C00Z C013 C029 121.7(7) . . ?
C00U C014 C01M 120.0(6) . . ?
N015 C014 C00U 120.0(6) . . ?
N015 C014 C01M 120.0(7) . . ?
C016 N015 C014 118.1(6) . . ?
C00T C016 P004 128.5(5) . . ?
N015 C016 P004 109.8(4) . . ?
N015 C016 C00T 121.6(5) . . ?
C00Y C017 P003 115.1(6) . . ?
C00Y C017 C022 111.2(7) . . ?
C00Y C017 C026 109.5(7) . . ?
C022 C017 P003 108.3(5) . . ?
C022 C017 C026 109.3(7) . . ?
C026 C017 P003 103.0(5) . . ?
O00E C01B C00V 112.0(6) . . ?
O00E C01B C01P 130.5(6) . . ?
C01P C01B C00V 117.4(6) . . ?
C020 C01C C02D 121.9(13) . . ?
C023 N01F C028 117.9(9) . . ?
O00C C01G C025 129.2(16) . . ?
O00C C01G C02A 114.0(15) . . ?
C025 C01G C02A 116.4(14) . . ?
C00Z C01M C014 118.7(8) . . ?
F00X C01O F01K 106.5(13) . . ?
F00X C01O C027 111.3(9) . . ?
F01J C01O F00X 107.1(10) . . ?
F01J C01O F01K 107.6(11) . . ?
F01J C01O C027 113.7(10) . . ?
F01K C01O C027 110.1(9) . . ?
C01B C01P C02H 120.4(6) . . ?
F00I C01S F00W 103.9(10) . . ?
F00I C01S F01L 108.9(9) . . ?
F00I C01S C01Z 110.5(7) . . ?
F00W C01S C01Z 111.2(7) . . ?
F01L C01S F00W 107.3(9) . . ?
F01L C01S C01Z 114.4(9) . . ?
O008 C01T C01U 113.6(7) . . ?
O008 C01T C03H 128.2(7) . . ?
C03H C01T C01U 118.1(8) . . ?
F00J C01U F01E 104.7(10) . . ?
F00J C01U C01T 112.4(6) . . ?
F019 C01U F00J 109.5(10) . . ?
F019 C01U F01E 105.7(9) . . ?
F019 C01U C01T 111.5(9) . . ?
F01E C01U C01T 112.5(9) . . ?
C02T N01W C02Q 117.9(11) . . ?
C021 C01X P004 113.4(5) . . ?
C02I C01X P004 108.0(5) . . ?
C02I C01X C021 110.7(9) . . ?
C02I C01X C02S 108.2(10) . . ?
C02S C01X P004 107.3(6) . . ?
C02S C01X C021 109.1(7) . . ?
F02F C01Y C020 106.1(17) . . ?
F02F C01Y F02R 103(2) . . ?
F02R C01Y C020 114.5(17) . . ?
F030 C01Y C020 105.8(15) . . ?
F030 C01Y F02F 91.9(16) . . ?
F030 C01Y F02R 130(3) . . ?
O00B C01Z C01S 113.3(7) . . ?
O00B C01Z C03H 129.9(6) . . ?
C03H C01Z C01S 116.7(7) . . ?
O012 C020 C01C 130.4(12) . . ?
O012 C020 C01Y 110.1(17) . . ?
C01C C020 C01Y 119.3(14) . . ?
N01F C023 P005 107.2(7) . . ?
N01F C023 C02T 121.2(8) . . ?
C02T C023 P005 131.6(6) . . ?
C010 C024 C03F 118.5(11) . . ?
C01G C025 C02M 118.7(13) . . ?
O00S C027 C01O 113.7(8) . . ?
O00S C027 C02Z 128.3(9) . . ?
C02Z C027 C01O 117.9(8) . . ?
N01F C028 C010 119.7(11) . . ?
N01F C028 C02Q 120.2(8) . . ?
C02Q C028 C010 120.1(10) . . ?
C013 C029 C00U 118.8(7) . . ?
F037 C02A C01G 104.9(19) . . ?
F037 C02A F03A 114(2) . . ?
F038 C02A C01G 113(2) . . ?
F038 C02A F037 110(2) . . ?
F038 C02A F03A 105(2) . . ?
F03A C02A C01G 109.9(19) . . ?
C01C C02D C10 118.3(13) . . ?
O0 C02D C01C 125.3(17) . . ?
O0 C02D C10 116.4(15) . . ?
F00O C02E F011 109.6(11) . . ?
F00O C02E F02C 101.2(13) . . ?
F00O C02E C02H 115.0(10) . . ?
F011 C02E F02C 106.9(11) . . ?
F011 C02E C02H 113.7(10) . . ?
F02C C02E C02H 109.4(11) . . ?
O00P C02H C01P 129.2(7) . . ?
O00P C02H C02E 113.5(7) . . ?
C01P C02H C02E 117.1(7) . . ?
C02K C02J C02O 121.8(10) . . ?
O007 C02K C02J 130.1(12) . . ?
O007 C02K C036 114.8(11) . . ?
C02J C02K C036 113.7(11) . . ?
O009 C02M C025 131.3(15) . . ?
O009 C02M C02Y 112.5(17) . . ?
C025 C02M C02Y 116.2(16) . . ?
O00A C02O C02J 125.9(10) . . ?
O00A C02O C7 116.7(14) . . ?
C02J C02O C7 117.0(13) . . ?
N01W C02Q C028 121.0(9) . . ?
N01W C02Q C03D 118.1(14) . . ?
C028 C02Q C03D 120.9(12) . . ?
N01W C02T P006 109.8(8) . . ?
N01W C02T C023 121.3(9) . . ?
C023 C02T P006 128.8(6) . . ?
C02B C02U P005 102.7(16) . . ?
C035 C02U P005 104.9(14) . . ?
C035 C02U C02B 102.6(19) . . ?
C9 C02U P005 124.2(19) . . ?
C9 C02U C02B 105.6(19) . . ?
C9 C02U C035 114.3(19) . . ?
O00H C02W C02Z 126.0(7) . . ?
O00H C02W C033 112.0(9) . . ?
C02Z C02W C033 122.0(9) . . ?
F02L C02Y C02M 111.2(19) . . ?
F02L C02Y F02X 98(2) . . ?
F02X C02Y C02M 109(3) . . ?
F65 C02Y F02L 113(3) . . ?
F65 C02Y C02M 120(2) . . ?
F65 C02Y F02X 103(2) . . ?
C027 C02Z C02W 124.0(8) . . ?
F00F C033 F01H 104.5(9) . . ?
F00F C033 C02W 110.3(8) . . ?
F01D C033 F00F 110.5(12) . . ?
F01D C033 F01H 106.8(10) . . ?
F01D C033 C02W 113.4(8) . . ?
F01H C033 C02W 110.9(11) . . ?
F1 C036 C02K 116.9(14) . . ?
F1 C036 F2AA 104.2(14) . . ?
F1 C036 F3AA 96.6(15) . . ?
F2AA C036 C02K 112.8(12) . . ?
F3AA C036 C02K 119.4(14) . . ?
F3AA C036 F2AA 104.7(14) . . ?
C03F C03D C02Q 115.1(16) . . ?
C03D C03F C024 123.8(12) . . ?
C01Z C03H C01T 120.7(7) . . ?
C03C C03I P006 107(2) . . ?
C03J C03I P006 100.5(18) . . ?
C03J C03I C03C 119(2) . . ?
C03J C03I C5 102(2) . . ?
C5 C03I P006 94.0(17) . . ?
C5 C03I C03C 129(3) . . ?
F4 C10 C02D 108.8(13) . . ?
F4 C10 F1F 106.9 . . ?
F1E C10 C02D 109.5(12) . . ?
F1E C10 F4 107.1 . . ?
F1E C10 F1F 106.9 . . ?
F1F C10 C02D 117.2(11) . . ?
C7 F0AA F5 44.5(14) . . ?
C7 F5 F0AA 43.0(14) . . ?
C36 C0AA Eu02 100(2) . . ?
C36 C0AA C4 118(3) . . ?
C4 C0AA Eu02 142(3) . . ?
O0 C0AA Eu02 42.4(12) . . ?
O0 C0AA C36 139(3) . . ?
O0 C0AA C4 102(3) . . ?
O012 C30 C52 124(2) . . ?
O012 C30 C1 113(3) . . ?
C52 C30 C1 121(3) . . ?
C41 C36 C0AA 121(3) . . ?
O007 C41 C36 125(3) . . ?
O007 C41 C6 86.6(18) . . ?
C36 C41 C6 148(2) . . ?
C69 C52 C30 121(3) . . ?
O009 C69 C52 131(3) . . ?
O009 C69 C3 108(3) . . ?
C52 C69 C3 118(3) . . ?
F3 C1 C30 101(3) . . ?
F2 C1 C30 111(2) . . ?
F2 C1 F3 111(3) . . ?
F6 C1 C30 116(3) . . ?
F6 C1 F3 97(3) . . ?
F6 C1 F2 117(3) . . ?
F8 C3 C69 114(3) . . ?
F9 C3 C69 100(3) . . ?
F9 C3 F8 107(3) . . ?
F9 C3 F10 109(3) . . ?
F10 C3 C69 119(3) . . ?
F10 C3 F8 107(2) . . ?
F11 C4 C0AA 108(3) . . ?
F11 C4 F12 101(4) . . ?
F12 C4 C0AA 105(4) . . ?
F13 C4 C0AA 125(4) . . ?
F13 C4 F11 113(5) . . ?
F13 C4 F12 100(4) . . ?
F14 C6 C41 126(2) . . ?
F15 C6 C41 106(2) . . ?
F15 C6 F14 124(3) . . ?
F16 C6 C41 75(2) . . ?
F16 C6 F14 104(3) . . ?
F16 C6 F15 109(3) . . ?
O00C C14 C8 123(3) . . ?
O00C C14 C1AA 125(3) . . ?
C1AA C14 C8 109(2) . . ?
O00A C17 C7 106.0(18) . . ?
O00A C17 C1AA 133(2) . . ?
C1AA C17 C7 120.1(18) . . ?
F0AA C7 C02O 116.9(17) . . ?
F0AA C7 F5 93(2) . . ?
F0AA C7 F7 101(2) . . ?
F5 C7 C02O 117(2) . . ?
F5 C7 F7 109.4(16) . . ?
F7 C7 C02O 117(2) . . ?
F17 C7 C17 105(2) . . ?
F17 C7 F19 124(2) . . ?
F19 C7 C17 120.1(18) . . ?
F4AA C7 C17 100(2) . . ?
F4AA C7 F17 102(2) . . ?
F4AA C7 F19 101(2) . . ?
F1AA C8 C14 120(4) . . ?
F1AA C8 F1A 118(4) . . ?
F1AA C8 F1C 106(3) . . ?
F1A C8 C14 113(3) . . ?
F1A C8 F1C 91(3) . . ?
F1C C8 C14 102(3) . . ?
C17 C1AA C14 120(2) . . ?
P003 O18 Eu01 137.6(3) . . ?
C02D O0 Eu02 135.1(9) . . ?
C0AA O0 Eu02 116.6(18) . . ?
C5AA C3AA P006 113.3(16) . . ?
C5A C3AA P006 104.7(15) . . ?
C5A C3AA C5AA 117(2) . . ?
C03K C3AA P006 112.2(19) . . ?
C03K C3AA C5AA 112(2) . . ?
C03K C3AA C5A 96.3(19) . . ?
C9A C02V P005 112.4(17) . . ?
C9A C02V C02C 110.0(17) . . ?
C9A C02V C0 112.2(18) . . ?
C02C C02V P005 105.4(14) . . ?
C0 C02V P005 112.2(13) . . ?
C0 C02V C02C 104(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.672
_oxdiff_exptl_absorpt_empirical_full_min 0.255
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_GdhfaR-B3QPO
_database_code_depnum_ccdc_archive 'CCDC 1980048'
loop_
_audit_author_name
_audit_author_address
'Makoto Tsurui'
;Graduate School of Chemical Sciences and Engineering, Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H37 F18 Gd N2 O8 P2'
_chemical_formula_weight         1186.86

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   11.16540(10)
_cell_length_b                   20.5710(2)
_cell_length_c                   20.3672(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6950(10)
_cell_angle_gamma                90
_cell_volume                     4611.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.15
_cell_measurement_reflns_used    63231
_cell_measurement_theta_min      2.2260
_cell_measurement_theta_max      29.6410

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119067
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         29.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23183
_reflns_number_gt                22261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+2.8347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10139 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         23183
_refine_ls_number_parameters     1339
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Gd01 Gd 0.70156(2) 0.49088(2) 0.95735(2) 0.01587(5) Uani 1 1 d . . . . .
Gd02 Gd 0.19690(2) 0.50460(2) 0.45347(2) 0.01440(5) Uani 1 1 d . . . . .
P003 P 0.36261(8) 0.61007(5) 0.58990(4) 0.01691(19) Uani 1 1 d . . . . .
P004 P 0.86255(9) 0.38310(5) 1.09500(4) 0.0187(2) Uani 1 1 d . . . . .
P005 P 0.43395(8) 0.61932(4) 0.40877(4) 0.01843(16) Uani 1 1 d . . . . .
P006 P 0.88114(9) 0.35444(4) 0.91405(4) 0.02198(17) Uani 1 1 d . . . . .
O007 O 0.5275(3) 0.55278(17) 0.90775(14) 0.0222(6) Uani 1 1 d . . . . .
O008 O 0.3446(2) 0.56780(16) 0.41916(13) 0.0206(6) Uani 1 1 d . . . . .
O009 O 0.2551(3) 0.45019(17) 0.35841(14) 0.0230(6) Uani 1 1 d . . . . .
F00A F 1.0217(3) 0.63373(19) 1.07773(16) 0.0461(8) Uani 1 1 d . . . . .
F00B F 1.1458(2) 0.57505(16) 1.03337(16) 0.0409(7) Uani 1 1 d . . . . .
O00C O 0.8742(3) 0.55691(17) 0.99724(14) 0.0236(7) Uani 1 1 d . . . . .
O00D O 0.0309(2) 0.55419(16) 0.49737(14) 0.0231(6) Uani 1 1 d . . . . .
O00E O 0.7785(3) 0.42237(18) 1.04498(12) 0.0208(6) Uani 1 1 d . . . . .
O00F O 0.1375(3) 0.43376(17) 0.53623(14) 0.0247(7) Uani 1 1 d . . . . .
O00G O 0.2813(2) 0.56836(18) 0.54094(12) 0.0193(6) Uani 1 1 d . . . . .
O00H O 0.0781(3) 0.57152(18) 0.37064(14) 0.0244(7) Uani 1 1 d . . . . .
O00I O 0.5323(3) 0.44047(17) 0.99657(14) 0.0245(7) Uani 1 1 d . . . . .
F00J F 1.1014(3) 0.67131(16) 0.99627(16) 0.0421(7) Uani 1 1 d . . . . .
F00K F -0.0283(4) 0.6493(2) 0.2647(2) 0.0764(12) Uani 1 1 d . . . . .
F00L F 0.5894(3) 0.32246(16) 0.48849(17) 0.0444(8) Uani 1 1 d . . . . .
N00M N 1.0682(3) 0.28597(19) 0.97236(17) 0.0236(7) Uani 1 1 d . . . . .
O00N O 0.5861(3) 0.42656(18) 0.87058(14) 0.0240(7) Uani 1 1 d . . . . .
C00O C 0.3902(4) 0.4756(2) 0.8505(2) 0.0260(9) Uani 1 1 d . . . . .
H00O H 0.309046 0.468300 0.832760 0.031 Uiso 1 1 calc R U . . .
F00P F -0.2418(11) 0.5677(8) 0.5174(8) 0.063(4) Uani 0.525(18) 1 d D U P A 1
F00Q F -0.2813(3) 0.4216(2) 0.3368(2) 0.0673(11) Uani 1 1 d . . . . .
O00R O 0.6430(3) 0.55871(17) 1.04242(14) 0.0244(6) Uani 1 1 d . . . . .
C00S C 0.4257(4) 0.5356(2) 0.87967(19) 0.0223(8) Uani 1 1 d . . . . .
O00T O 0.3654(3) 0.43652(16) 0.49244(14) 0.0215(6) Uani 1 1 d . . . . .
F00U F -0.1390(3) 0.35319(19) 0.35074(18) 0.0511(9) Uani 1 1 d . . . . .
F00V F 0.3662(3) 0.64336(19) 0.85082(18) 0.0498(9) Uani 1 1 d . . . . .
C00W C 0.9741(4) 0.3359(2) 1.05735(19) 0.0194(8) Uani 1 1 d . . . . .
C00X C 0.8567(4) 0.5759(3) 0.8553(2) 0.0274(9) Uani 1 1 d . U . . .
F00Y F 0.6413(2) 0.41719(16) 0.52678(15) 0.0408(7) Uani 1 1 d . . . . .
C00Z C 1.0573(4) 0.4645(2) 1.1235(2) 0.0298(10) Uani 1 1 d . . . . .
H00A H 1.120774 0.432503 1.127812 0.045 Uiso 1 1 calc R U . . .
H00B H 1.088300 0.503865 1.145344 0.045 Uiso 1 1 calc R U . . .
H00C H 1.028742 0.473077 1.077222 0.045 Uiso 1 1 calc R U . . .
F010 F 0.3114(4) 0.6051(2) 0.93708(17) 0.0713(13) Uani 1 1 d . . . . .
N011 N 0.5513(3) 0.68283(18) 0.60306(16) 0.0214(7) Uani 1 1 d . . . . .
C012 C 0.9520(4) 0.4389(2) 1.15590(19) 0.0250(9) Uani 1 1 d . . . . .
F013 F -0.0518(5) 0.6858(2) 0.3580(3) 0.0977(19) Uani 1 1 d . . . . .
C014 C 1.1455(4) 0.2728(2) 1.0890(2) 0.0229(8) Uani 1 1 d . . . . .
F015 F 0.5148(3) 0.36078(18) 0.57118(15) 0.0440(8) Uani 1 1 d . . . . .
N016 N 1.0551(3) 0.31066(18) 1.10541(16) 0.0232(7) Uani 1 1 d . . . . .
C017 C 0.3615(4) 0.5003(3) 0.66485(19) 0.0335(10) Uani 1 1 d . . . . .
H01M H 0.293650 0.517082 0.682944 0.050 Uiso 1 1 calc R U . . .
H01N H 0.404533 0.469289 0.695215 0.050 Uiso 1 1 calc R U . . .
H01O H 0.332685 0.479593 0.622941 0.050 Uiso 1 1 calc R U . . .
F018 F 0.2893(7) 0.3726(3) 0.2460(4) 0.0527(16) Uani 0.798(14) 1 d D U P B 1
F019 F 0.7760(6) 0.6165(7) 0.7517(5) 0.082(4) Uani 0.572(13) 1 d . U P C 1
O01A O 0.7627(3) 0.54642(17) 0.86340(14) 0.0259(7) Uani 1 1 d . . . . .
F01B F -0.1977(3) 0.6387(2) 0.2960(2) 0.0728(12) Uani 1 1 d . . . . .
C01C C 1.3226(4) 0.2076(2) 1.1224(2) 0.0315(10) Uani 1 1 d . . . . .
H01C H 1.381069 0.190049 1.155602 0.038 Uiso 1 1 calc R U . . .
C01D C 1.0016(4) 0.4083(3) 1.2233(2) 0.0308(10) Uani 1 1 d . . . . .
H01A H 0.935180 0.394888 1.244555 0.046 Uiso 1 1 calc R U . . .
H01B H 1.050218 0.439624 1.250862 0.046 Uiso 1 1 calc R U . . .
H01D H 1.050547 0.371255 1.216889 0.046 Uiso 1 1 calc R U . . .
C01E C 1.2418(4) 0.2178(3) 1.0052(2) 0.0303(10) Uani 1 1 d . . . . .
H01E H 1.244402 0.207422 0.961017 0.036 Uiso 1 1 calc R U . . .
F01F F 0.4765(4) 0.4047(7) 0.2667(3) 0.098(4) Uani 0.798(14) 1 d D U P B 1
C01G C 1.3269(4) 0.1933(2) 1.0555(3) 0.0304(10) Uani 1 1 d . . . . .
H01G H 1.388485 0.166745 1.045094 0.037 Uiso 1 1 calc R U . . .
C01H C -0.0335(4) 0.5724(2) 0.34886(19) 0.0260(9) Uani 1 1 d . . . . .
C01I C 0.5587(5) 0.5579(3) 1.0755(2) 0.0335(10) Uani 1 1 d . U . . .
C01J C 0.2681(4) 0.6734(2) 0.62014(19) 0.0237(8) Uani 1 1 d . . . . .
F01K F 0.0249(5) 0.31844(19) 0.5646(2) 0.0848(14) Uani 1 1 d . . . . .
F01L F 0.3191(3) 0.36567(18) 0.77917(17) 0.0572(9) Uani 1 1 d . . . . .
C01M C 0.4996(3) 0.6620(2) 0.48606(18) 0.0184(7) Uani 1 1 d . . . . .
C01N C 0.4424(3) 0.4073(2) 0.4651(2) 0.0229(8) Uani 1 1 d . . . . .
C01O C 1.1505(4) 0.2590(2) 1.0215(2) 0.0227(8) Uani 1 1 d . . . . .
C01P C 0.6933(4) 0.2876(3) 1.0709(2) 0.0332(10) Uani 1 1 d . . . . .
H01F H 0.648966 0.319492 1.042132 0.050 Uiso 1 1 calc R U . . .
H01H H 0.637327 0.258231 1.086406 0.050 Uiso 1 1 calc R U . . .
H01I H 0.745683 0.263708 1.046756 0.050 Uiso 1 1 calc R U . . .
F01Q F 0.1363(7) 0.3576(4) 0.6467(4) 0.191(4) Uani 1 1 d . . . . .
C01R C 0.4647(4) 0.4561(3) 1.0369(2) 0.0296(10) Uani 1 1 d . . . . .
C01S C 0.3670(4) 0.4180(3) 0.2760(2) 0.0352(10) Uani 1 1 d D U . . .
C01T C 0.9499(4) 0.5986(3) 0.9035(2) 0.0289(10) Uani 1 1 d . . . . .
H01T H 1.014258 0.621001 0.890435 0.035 Uiso 1 1 calc R U . . .
O01U O 0.8432(3) 0.42290(17) 0.92341(13) 0.0231(6) Uani 1 1 d . . . . .
C01V C 0.6842(4) 0.3583(3) 1.1698(2) 0.0355(11) Uani 1 1 d . . . . .
H01J H 0.730716 0.377861 1.208695 0.053 Uiso 1 1 calc R U . . .
H01K H 0.626683 0.328340 1.182889 0.053 Uiso 1 1 calc R U . . .
H01L H 0.641664 0.391525 1.142007 0.053 Uiso 1 1 calc R U . . .
F01W F 0.2246(3) 0.5748(2) 0.8393(2) 0.0757(13) Uani 1 1 d . . . . .
C01X C 0.5569(6) 0.6167(3) 1.1208(3) 0.0612(13) Uani 1 1 d D U . . .
C01Y C 0.6584(3) 0.7318(2) 0.5234(2) 0.0212(8) Uani 1 1 d . . . . .
C01Z C 1.0549(4) 0.6179(3) 1.0200(2) 0.0323(10) Uani 1 1 d . . . . .
C020 C 0.8269(4) 0.8027(2) 0.5616(3) 0.0307(10) Uani 1 1 d . . . . .
H020 H 0.887700 0.830763 0.552895 0.037 Uiso 1 1 calc R U . . .
C021 C -0.0375(4) 0.5378(3) 0.5356(2) 0.0305(10) Uani 1 1 d . U . . .
F023 F 0.4447(5) 0.3146(2) 0.8522(2) 0.0970(19) Uani 1 1 d . . . . .
F024 F 0.5002(3) 0.3499(2) 0.7659(2) 0.0805(14) Uani 1 1 d . . . . .
F025 F -0.1957(4) 0.3942(3) 0.43530(17) 0.0941(19) Uani 1 1 d . . . . .
C026 C -0.0362(5) 0.4799(3) 0.5713(3) 0.0452(13) Uani 1 1 d . . . . .
H026 H -0.094283 0.473047 0.598368 0.054 Uiso 1 1 calc R U . . .
C027 C 0.7520(4) 0.7743(2) 0.5099(2) 0.0264(9) Uani 1 1 d . . . . .
H027 H 0.761771 0.782567 0.466210 0.032 Uiso 1 1 calc R U . . .
F028 F 0.2567(3) 0.4287(3) 1.0141(2) 0.0775(13) Uani 1 1 d . . . . .
C029 C 0.7232(4) 0.7509(2) 0.6427(2) 0.0267(9) Uani 1 1 d . . . . .
H029 H 0.714319 0.743545 0.686710 0.032 Uiso 1 1 calc R U . . .
C02A C -0.1359(5) 0.5880(3) 0.5438(3) 0.0457(13) Uani 1 1 d D U . . .
C02B C 0.3371(4) 0.7270(3) 0.6635(2) 0.0322(10) Uani 1 1 d . . . . .
H02Q H 0.386729 0.707642 0.701572 0.048 Uiso 1 1 calc R U . . .
H02R H 0.280043 0.756287 0.678052 0.048 Uiso 1 1 calc R U . . .
H02S H 0.387737 0.750420 0.637967 0.048 Uiso 1 1 calc R U . . .
C02C C 0.4459(4) 0.4011(3) 0.3978(2) 0.0295(10) Uani 1 1 d . . . . .
H02T H 0.512246 0.380865 0.384413 0.035 Uiso 1 1 calc R U . . .
C02D C 0.4938(4) 0.5893(3) 0.7216(2) 0.0319(11) Uani 1 1 d . . . . .
H02U H 0.545921 0.624917 0.714860 0.048 Uiso 1 1 calc R U . . .
H02V H 0.538616 0.558300 0.751359 0.048 Uiso 1 1 calc R U . . .
H02W H 0.426239 0.605124 0.740448 0.048 Uiso 1 1 calc R U . . .
C02E C 0.9493(4) 0.5886(2) 0.9712(2) 0.0229(8) Uani 1 1 d . . . . .
C02F C 0.8424(4) 0.2704(3) 1.1759(2) 0.0366(11) Uani 1 1 d . . . . .
H02A H 0.888652 0.244340 1.150157 0.055 Uiso 1 1 calc R U . . .
H02B H 0.787295 0.243209 1.194867 0.055 Uiso 1 1 calc R U . . .
H02C H 0.896510 0.291764 1.210983 0.055 Uiso 1 1 calc R U . . .
F02G F -0.1454(7) 0.5902(5) 0.6128(3) 0.049(2) Uani 0.525(18) 1 d D U P A 1
O02H O 0.0229(3) 0.44413(17) 0.40333(14) 0.0223(6) Uani 1 1 d . . . . .
C02I C 0.3277(4) 0.5887(3) 0.8772(2) 0.0335(11) Uani 1 1 d . . . . .
C02J C 1.2345(4) 0.2467(2) 1.1397(2) 0.0306(10) Uani 1 1 d . . . . .
H02J H 1.232952 0.256129 1.184245 0.037 Uiso 1 1 calc R U . . .
C02K C 0.7559(4) 0.2976(2) 0.9014(2) 0.0374(10) Uani 1 1 d . . . . .
H02D H 0.706856 0.303756 0.935338 0.056 Uiso 1 1 calc R U . . .
H02E H 0.786844 0.254017 0.903576 0.056 Uiso 1 1 calc R U . . .
H02F H 0.707316 0.304963 0.858420 0.056 Uiso 1 1 calc R U . . .
C02L C 0.9827(3) 0.3245(2) 0.98840(18) 0.0202(7) Uani 1 1 d . . . . .
C02M C 0.4470(4) 0.5564(2) 0.65439(18) 0.0222(8) Uani 1 1 d . . . . .
F02N F 0.3312(9) 0.4723(2) 0.2414(2) 0.066(2) Uani 0.798(14) 1 d D U P B 1
C02O C 0.4757(4) 0.4266(2) 0.84787(19) 0.0240(8) Uani 1 1 d . . . . .
N02P N 0.5874(3) 0.70052(18) 0.47281(17) 0.0207(7) Uani 1 1 d . . . . .
C02Q C 0.4789(4) 0.6542(2) 0.55334(19) 0.0177(8) Uani 1 1 d . . . . .
C02R C -0.0795(5) 0.6369(3) 0.3171(3) 0.0411(12) Uani 1 1 d . . . . .
C02S C 0.4309(4) 0.3630(3) 0.8115(3) 0.0423(13) Uani 1 1 d . . . . .
C02T C 0.5473(4) 0.3770(2) 0.5142(2) 0.0298(10) Uani 1 1 d . . . . .
F02U F 0.3509(4) 0.3949(3) 1.1038(2) 0.101(2) Uani 1 1 d . . . . .
C02V C 0.8676(4) 0.4971(3) 1.16552(19) 0.0337(10) Uani 1 1 d . . . . .
H02G H 0.846720 0.520174 1.124219 0.050 Uiso 1 1 calc R U . . .
H02H H 0.909147 0.525852 1.198928 0.050 Uiso 1 1 calc R U . . .
H02I H 0.795012 0.481144 1.179360 0.050 Uiso 1 1 calc R U . . .
C02W C 0.0505(5) 0.4323(3) 0.5671(2) 0.0343(10) Uani 1 1 d . . . . .
C02X C 1.0685(4) 0.3941(3) 0.8539(2) 0.0448(11) Uani 1 1 d . . . . .
H02K H 1.048479 0.435548 0.870903 0.067 Uiso 1 1 calc R U . . .
H02L H 1.099413 0.400321 0.813147 0.067 Uiso 1 1 calc R U . . .
H02M H 1.129127 0.373191 0.886003 0.067 Uiso 1 1 calc R U . . .
C02Y C 0.9847(6) 0.2829(3) 0.8182(2) 0.0519(15) Uani 1 1 d . . . . .
H02N H 1.047049 0.263978 0.850757 0.078 Uiso 1 1 calc R U . . .
H02O H 1.012475 0.285483 0.776126 0.078 Uiso 1 1 calc R U . . .
H02P H 0.913012 0.256327 0.813510 0.078 Uiso 1 1 calc R U . . .
C02Z C 0.1960(4) 0.7049(2) 0.5567(2) 0.0302(9) Uani 1 1 d . . . . .
H02X H 0.251231 0.726297 0.532444 0.045 Uiso 1 1 calc R U . . .
H02Y H 0.139772 0.736092 0.569048 0.045 Uiso 1 1 calc R U . . .
H H 0.152144 0.671873 0.529292 0.045 Uiso 1 1 calc R U . . .
C030 C 0.2987(4) 0.6383(2) 0.28720(19) 0.0363(9) Uani 1 1 d . . . . .
H03E H 0.358082 0.614514 0.267822 0.054 Uiso 1 1 calc R U . . .
H03F H 0.254738 0.666819 0.254422 0.054 Uiso 1 1 calc R U . . .
H03G H 0.243288 0.608371 0.302368 0.054 Uiso 1 1 calc R U . . .
C031 C -0.1749(4) 0.4077(3) 0.3751(2) 0.0355(12) Uani 1 1 d . . . . .
C032 C 0.8137(4) 0.7904(2) 0.6280(2) 0.0297(10) Uani 1 1 d . . . . .
H032 H 0.867393 0.809396 0.662513 0.036 Uiso 1 1 calc R U . . .
C033 C -0.0806(4) 0.4623(2) 0.3768(2) 0.0228(9) Uani 1 1 d . . . . .
C034 C 0.6432(3) 0.7213(2) 0.58971(19) 0.0206(8) Uani 1 1 d . . . . .
F035 F -0.0584(6) 0.3652(3) 0.6336(3) 0.114(2) Uani 1 1 d . . . . .
C036 C 0.7701(4) 0.3217(2) 1.1308(2) 0.0281(9) Uani 1 1 d . . . . .
F037 F 0.3769(5) 0.3523(3) 1.0140(4) 0.145(3) Uani 1 1 d . . . . .
F038 F 0.4971(11) 0.6126(5) 1.1676(5) 0.130(4) Uani 0.702(9) 1 d D U P D 1
F039 F 0.9080(17) 0.5411(4) 0.7564(5) 0.113(6) Uani 0.572(13) 1 d . U P C 1
F03A F 0.5176(8) 0.6700(3) 1.0819(4) 0.094(2) Uani 0.702(9) 1 d D U P D 1
C03B C 0.8698(4) 0.5894(3) 0.7823(2) 0.0380(11) Uani 1 1 d . U . . .
C03C C 0.4703(5) 0.5111(3) 1.0765(3) 0.0450(13) Uani 1 1 d . . . . .
H03C H 0.413134 0.516721 1.104433 0.054 Uiso 1 1 calc R U . . .
C03D C 0.5539(4) 0.5275(2) 0.6257(2) 0.0313(10) Uani 1 1 d . . . . .
H03H H 0.525212 0.510680 0.581910 0.047 Uiso 1 1 calc R U . . .
H03I H 0.590143 0.492976 0.654038 0.047 Uiso 1 1 calc R U . . .
H03J H 0.613356 0.560721 0.623235 0.047 Uiso 1 1 calc R U . . .
C03E C 0.3529(4) 0.4245(2) 0.3500(2) 0.0251(9) Uani 1 1 d . U . . .
F03F F -0.1039(9) 0.6441(4) 0.5324(8) 0.071(5) Uani 0.525(18) 1 d D U P A 1
C03G C 0.1786(4) 0.6392(3) 0.6584(2) 0.0334(11) Uani 1 1 d . . . . .
H03K H 0.143409 0.602435 0.633241 0.050 Uiso 1 1 calc R U . . .
H03L H 0.115520 0.668999 0.664979 0.050 Uiso 1 1 calc R U . . .
H03M H 0.221050 0.624831 0.700845 0.050 Uiso 1 1 calc R U . . .
C03H C 0.8601(5) 0.3830(3) 0.7852(2) 0.0451(11) Uani 1 1 d . . . . .
H03A H 0.792157 0.354164 0.773783 0.068 Uiso 1 1 calc R U . . .
H03B H 0.896815 0.390733 0.746541 0.068 Uiso 1 1 calc R U . . .
H03D H 0.832646 0.423481 0.800851 0.068 Uiso 1 1 calc R U . . .
C03I C 0.3632(3) 0.67861(18) 0.34664(17) 0.0289(7) Uani 1 1 d . . . . .
C03J C 0.2694(4) 0.7171(2) 0.3771(2) 0.0386(10) Uani 1 1 d . . . . .
H03N H 0.213619 0.687572 0.392593 0.058 Uiso 1 1 calc R U . . .
H03O H 0.225660 0.745476 0.344088 0.058 Uiso 1 1 calc R U . . .
H03P H 0.309850 0.742401 0.413869 0.058 Uiso 1 1 calc R U . . .
C03K C -0.1176(4) 0.5228(2) 0.3511(2) 0.0269(10) Uani 1 1 d . . . . .
H03Q H -0.199405 0.530347 0.335166 0.032 Uiso 1 1 calc R U . . .
C03L C 0.9548(4) 0.3517(2) 0.84076(18) 0.0340(8) Uani 1 1 d . . . . .
C03M C 0.4553(5) 0.7243(3) 0.3229(2) 0.0465(13) Uani 1 1 d . . . . .
H03R H 0.496078 0.749077 0.359944 0.070 Uiso 1 1 calc R U . . .
H03S H 0.413762 0.753200 0.289667 0.070 Uiso 1 1 calc R U . . .
H03T H 0.513740 0.699172 0.304192 0.070 Uiso 1 1 calc R U . . .
C03N C 0.3624(5) 0.4075(3) 1.0425(3) 0.0455(14) Uani 1 1 d . . . . .
F03O F 0.6718(8) 0.6390(4) 1.1461(4) 0.084(2) Uani 0.702(9) 1 d D U P D 1
C03Q C 0.5628(3) 0.5835(2) 0.3814(2) 0.0318(9) Uani 1 1 d . . . . .
H03U H 0.597100 0.550880 0.412738 0.048 Uiso 1 1 calc R U . . .
H03V H 0.622487 0.616470 0.378370 0.048 Uiso 1 1 calc R U . . .
H03W H 0.538051 0.563952 0.338497 0.048 Uiso 1 1 calc R U . . .
C03S C 0.0399(7) 0.3676(3) 0.6054(3) 0.0595(17) Uani 1 1 d . . . . .
F03T F 0.9553(8) 0.6371(6) 0.7799(3) 0.071(3) Uani 0.572(13) 1 d . U P C 1
F0 F 0.9717(8) 0.5786(13) 0.7667(5) 0.099(7) Uani 0.428(13) 1 d . U P C 2
F1 F 0.8036(10) 0.5407(5) 0.7382(4) 0.059(3) Uani 0.428(13) 1 d . U P C 2
F03U F 0.821(2) 0.6379(7) 0.7558(7) 0.115(7) Uani 0.428(13) 1 d . U P C 2
F2 F 0.5997(17) 0.5933(8) 1.1837(6) 0.092(4) Uani 0.298(9) 1 d D U P D 2
F03P F 0.626(2) 0.6587(9) 1.1193(13) 0.107(5) Uani 0.298(9) 1 d D U P D 2
F03B F 0.4412(13) 0.6299(9) 1.1309(9) 0.072(4) Uani 0.298(9) 1 d D U P D 2
F03G F -0.1188(10) 0.6250(7) 0.5887(7) 0.084(6) Uani 0.475(18) 1 d D U P A 2
F0AA F -0.1543(8) 0.6300(5) 0.4859(6) 0.057(3) Uani 0.475(18) 1 d D U P A 2
F02H F -0.2483(13) 0.5632(10) 0.5317(10) 0.073(5) Uani 0.475(18) 1 d D U P A 2
F01G F 0.414(2) 0.4651(9) 0.2585(8) 0.047(4) Uani 0.202(14) 1 d D U P B 2
F02O F 0.278(2) 0.3964(15) 0.2392(13) 0.048(4) Uani 0.202(14) 1 d D U P B 2
F3 F 0.447(2) 0.3651(11) 0.2732(11) 0.057(5) Uani 0.202(14) 1 d D U P 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
Gd01 O01U 2.302(3) . ?
Gd01 O00E 2.322(3) . ?
Gd01 O00C 2.386(3) . ?
Gd01 O007 2.399(3) . ?
Gd01 O00R 2.399(3) . ?
Gd01 O00N 2.402(3) . ?
Gd01 O00I 2.407(3) . ?
Gd01 O01A 2.424(3) . ?
Gd02 O00G 2.284(3) . ?
Gd02 O008 2.299(3) . ?
Gd02 O00T 2.372(3) . ?
Gd02 O02H 2.387(3) . ?
Gd02 O00H 2.397(3) . ?
Gd02 O00F 2.405(3) . ?
Gd02 O00D 2.415(3) . ?
Gd02 O009 2.418(3) . ?
P003 O00G 1.500(3) . ?
P003 C02Q 1.841(4) . ?
P003 C01J 1.847(4) . ?
P003 C02M 1.848(4) . ?
P004 O00E 1.500(3) . ?
P004 C00W 1.845(4) . ?
P004 C012 1.854(4) . ?
P004 C036 1.856(5) . ?
P005 O008 1.495(3) . ?
P005 C03Q 1.787(4) . ?
P005 C03I 1.837(4) . ?
P005 C01M 1.843(4) . ?
P006 O01U 1.492(3) . ?
P006 C02K 1.808(4) . ?
P006 C03L 1.823(4) . ?
P006 C02L 1.838(4) . ?
O007 C00S 1.236(5) . ?
O009 C03E 1.250(5) . ?
F00A C01Z 1.330(6) . ?
F00B C01Z 1.338(6) . ?
O00C C02E 1.248(5) . ?
O00D C021 1.226(6) . ?
O00F C02W 1.243(6) . ?
O00H C01H 1.250(5) . ?
O00I C01R 1.248(5) . ?
F00J C01Z 1.339(6) . ?
F00K C02R 1.318(7) . ?
F00L C02T 1.355(6) . ?
N00M C02L 1.324(5) . ?
N00M C01O 1.358(5) . ?
O00N C02O 1.242(5) . ?
C00O C02O 1.396(6) . ?
C00O C00S 1.397(6) . ?
C00O H00O 0.9300 . ?
F00P C02A 1.284(12) . ?
F00Q C031 1.337(6) . ?
O00R C01I 1.247(5) . ?
C00S C02I 1.541(6) . ?
O00T C01N 1.254(5) . ?
F00U C031 1.316(7) . ?
F00V C02I 1.348(7) . ?
C00W N016 1.322(5) . ?
C00W C02L 1.443(5) . ?
C00X O01A 1.247(5) . ?
C00X C01T 1.385(6) . ?
C00X C03B 1.544(6) . ?
F00Y C02T 1.328(5) . ?
C00Z C012 1.535(6) . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
F010 C02I 1.307(6) . ?
N011 C02Q 1.323(5) . ?
N011 C034 1.359(5) . ?
C012 C01D 1.527(6) . ?
C012 C02V 1.556(7) . ?
F013 C02R 1.309(7) . ?
C014 N016 1.360(5) . ?
C014 C02J 1.412(6) . ?
C014 C01O 1.415(6) . ?
F015 C02T 1.316(6) . ?
C017 C02M 1.534(7) . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C017 H01O 0.9600 . ?
F018 C01S 1.350(7) . ?
F019 C03B 1.255(9) . ?
F01B C02R 1.319(6) . ?
C01C C02J 1.363(7) . ?
C01C C01G 1.403(7) . ?
C01C H01C 0.9300 . ?
C01D H01A 0.9600 . ?
C01D H01B 0.9600 . ?
C01D H01D 0.9600 . ?
C01E C01G 1.370(6) . ?
C01E C01O 1.407(6) . ?
C01E H01E 0.9300 . ?
F01F C01S 1.298(6) . ?
C01G H01G 0.9300 . ?
C01H C03K 1.393(7) . ?
C01H C02R 1.526(7) . ?
C01I C03C 1.382(8) . ?
C01I C01X 1.523(7) . ?
C01J C02B 1.535(6) . ?
C01J C03G 1.537(6) . ?
C01J C02Z 1.544(6) . ?
F01K C03S 1.302(8) . ?
F01L C02S 1.311(5) . ?
C01M N02P 1.323(5) . ?
C01M C02Q 1.437(5) . ?
C01N C02C 1.383(6) . ?
C01N C02T 1.538(6) . ?
C01P C036 1.537(6) . ?
C01P H01F 0.9600 . ?
C01P H01H 0.9600 . ?
C01P H01I 0.9600 . ?
F01Q C03S 1.265(8) . ?
C01R C03C 1.386(7) . ?
C01R C03N 1.536(7) . ?
C01S F01G 1.186(15) . ?
C01S F02O 1.227(18) . ?
C01S F02N 1.345(8) . ?
C01S F3 1.416(18) . ?
C01S C03E 1.547(6) . ?
C01T C02E 1.396(6) . ?
C01T H01T 0.9300 . ?
C01V C036 1.541(7) . ?
C01V H01J 0.9600 . ?
C01V H01K 0.9600 . ?
C01V H01L 0.9600 . ?
F01W C02I 1.304(6) . ?
C01X F03P 1.165(15) . ?
C01X F038 1.255(8) . ?
C01X F03B 1.369(14) . ?
C01X F2 1.376(15) . ?
C01X F03O 1.378(10) . ?
C01X F03A 1.380(10) . ?
C01Y N02P 1.352(5) . ?
C01Y C034 1.406(6) . ?
C01Y C027 1.425(6) . ?
C01Z C02E 1.532(6) . ?
C020 C027 1.361(6) . ?
C020 C032 1.409(7) . ?
C020 H020 0.9300 . ?
C021 C026 1.395(8) . ?
C021 C02A 1.537(7) . ?
F023 C02S 1.289(7) . ?
F024 C02S 1.333(7) . ?
F025 C031 1.316(6) . ?
C026 C02W 1.390(8) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
F028 C03N 1.300(7) . ?
C029 C032 1.369(7) . ?
C029 C034 1.417(5) . ?
C029 H029 0.9300 . ?
C02A F03G 1.182(9) . ?
C02A F03F 1.242(10) . ?
C02A F02H 1.338(13) . ?
C02A F02G 1.428(8) . ?
C02A F0AA 1.447(11) . ?
C02B H02Q 0.9600 . ?
C02B H02R 0.9600 . ?
C02B H02S 0.9600 . ?
C02C C03E 1.385(6) . ?
C02C H02T 0.9300 . ?
C02D C02M 1.537(6) . ?
C02D H02U 0.9600 . ?
C02D H02V 0.9600 . ?
C02D H02W 0.9600 . ?
C02F C036 1.536(6) . ?
C02F H02A 0.9600 . ?
C02F H02B 0.9600 . ?
C02F H02C 0.9600 . ?
O02H C033 1.247(5) . ?
C02J H02J 0.9300 . ?
C02K H02D 0.9600 . ?
C02K H02E 0.9600 . ?
C02K H02F 0.9600 . ?
C02M C03D 1.535(6) . ?
C02O C02S 1.544(7) . ?
F02U C03N 1.301(7) . ?
C02V H02G 0.9600 . ?
C02V H02H 0.9600 . ?
C02V H02I 0.9600 . ?
C02W C03S 1.557(8) . ?
C02X C03L 1.526(6) . ?
C02X H02K 0.9600 . ?
C02X H02L 0.9600 . ?
C02X H02M 0.9600 . ?
C02Y C03L 1.543(6) . ?
C02Y H02N 0.9600 . ?
C02Y H02O 0.9600 . ?
C02Y H02P 0.9600 . ?
C02Z H02X 0.9600 . ?
C02Z H02Y 0.9600 . ?
C02Z H 0.9600 . ?
C030 C03I 1.542(5) . ?
C030 H03E 0.9600 . ?
C030 H03F 0.9600 . ?
C030 H03G 0.9600 . ?
C031 C033 1.536(6) . ?
C032 H032 0.9300 . ?
C033 C03K 1.386(6) . ?
F035 C03S 1.323(7) . ?
F037 C03N 1.298(8) . ?
F039 C03B 1.235(8) . ?
C03B F03U 1.218(14) . ?
C03B F0 1.252(10) . ?
C03B F03T 1.375(8) . ?
C03B F1 1.460(10) . ?
C03C H03C 0.9300 . ?
C03D H03H 0.9600 . ?
C03D H03I 0.9600 . ?
C03D H03J 0.9600 . ?
C03G H03K 0.9600 . ?
C03G H03L 0.9600 . ?
C03G H03M 0.9600 . ?
C03H C03L 1.553(6) . ?
C03H H03A 0.9600 . ?
C03H H03B 0.9600 . ?
C03H H03D 0.9600 . ?
C03I C03J 1.526(6) . ?
C03I C03M 1.529(6) . ?
C03J H03N 0.9600 . ?
C03J H03O 0.9600 . ?
C03J H03P 0.9600 . ?
C03K H03Q 0.9300 . ?
C03M H03R 0.9600 . ?
C03M H03S 0.9600 . ?
C03M H03T 0.9600 . ?
C03Q H03U 0.9600 . ?
C03Q H03V 0.9600 . ?
C03Q H03W 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
O01U Gd01 O00E 71.24(10) . . ?
O01U Gd01 O00C 83.79(11) . . ?
O00E Gd01 O00C 84.88(11) . . ?
O01U Gd01 O007 138.10(10) . . ?
O00E Gd01 O007 144.51(10) . . ?
O00C Gd01 O007 113.06(13) . . ?
O01U Gd01 O00R 148.68(10) . . ?
O00E Gd01 O00R 84.74(11) . . ?
O00C Gd01 O00R 74.08(11) . . ?
O007 Gd01 O00R 72.28(10) . . ?
O01U Gd01 O00N 75.81(10) . . ?
O00E Gd01 O00N 108.32(13) . . ?
O00C Gd01 O00N 150.09(10) . . ?
O007 Gd01 O00N 71.73(11) . . ?
O00R Gd01 O00N 132.39(10) . . ?
O01U Gd01 O00I 117.08(11) . . ?
O00E Gd01 O00I 72.12(10) . . ?
O00C Gd01 O00I 140.06(10) . . ?
O007 Gd01 O00I 75.10(11) . . ?
O00R Gd01 O00I 71.72(11) . . ?
O00N Gd01 O00I 69.69(10) . . ?
O01U Gd01 O01A 75.53(11) . . ?
O00E Gd01 O01A 140.89(10) . . ?
O00C Gd01 O01A 71.43(10) . . ?
O007 Gd01 O01A 74.53(10) . . ?
O00R Gd01 O01A 116.31(12) . . ?
O00N Gd01 O01A 82.32(11) . . ?
O00I Gd01 O01A 143.76(10) . . ?
O00G Gd02 O008 71.90(10) . . ?
O00G Gd02 O00T 83.00(11) . . ?
O008 Gd02 O00T 82.33(11) . . ?
O00G Gd02 O02H 146.34(10) . . ?
O008 Gd02 O02H 137.60(9) . . ?
O00T Gd02 O02H 112.21(12) . . ?
O00G Gd02 O00H 109.02(13) . . ?
O008 Gd02 O00H 78.55(10) . . ?
O00T Gd02 O00H 152.63(10) . . ?
O02H Gd02 O00H 71.59(11) . . ?
O00G Gd02 O00F 85.85(11) . . ?
O008 Gd02 O00F 148.49(9) . . ?
O00T Gd02 O00F 72.82(10) . . ?
O02H Gd02 O00F 71.53(10) . . ?
O00H Gd02 O00F 131.00(10) . . ?
O00G Gd02 O00D 73.16(10) . . ?
O008 Gd02 O00D 120.53(11) . . ?
O00T Gd02 O00D 137.75(10) . . ?
O02H Gd02 O00D 76.02(10) . . ?
O00H Gd02 O00D 69.51(10) . . ?
O00F Gd02 O00D 71.15(11) . . ?
O00G Gd02 O009 139.37(10) . . ?
O008 Gd02 O009 73.45(10) . . ?
O00T Gd02 O009 71.92(10) . . ?
O02H Gd02 O009 74.06(10) . . ?
O00H Gd02 O009 83.90(11) . . ?
O00F Gd02 O009 115.08(12) . . ?
O00D Gd02 O009 144.93(9) . . ?
O00G P003 C02Q 113.70(17) . . ?
O00G P003 C01J 108.05(18) . . ?
C02Q P003 C01J 105.6(2) . . ?
O00G P003 C02M 108.0(2) . . ?
C02Q P003 C02M 105.82(18) . . ?
C01J P003 C02M 115.87(18) . . ?
O00E P004 C00W 112.98(17) . . ?
O00E P004 C012 109.0(2) . . ?
C00W P004 C012 106.19(19) . . ?
O00E P004 C036 107.89(19) . . ?
C00W P004 C036 105.3(2) . . ?
C012 P004 C036 115.6(2) . . ?
O008 P005 C03Q 110.09(19) . . ?
O008 P005 C03I 110.39(17) . . ?
C03Q P005 C03I 109.5(2) . . ?
O008 P005 C01M 113.33(16) . . ?
C03Q P005 C01M 103.71(18) . . ?
C03I P005 C01M 109.58(17) . . ?
O01U P006 C02K 113.5(2) . . ?
O01U P006 C03L 108.10(18) . . ?
C02K P006 C03L 107.9(2) . . ?
O01U P006 C02L 111.12(17) . . ?
C02K P006 C02L 104.84(19) . . ?
C03L P006 C02L 111.33(18) . . ?
C00S O007 Gd01 131.3(3) . . ?
P005 O008 Gd02 166.88(19) . . ?
C03E O009 Gd02 131.6(2) . . ?
C02E O00C Gd01 135.6(3) . . ?
C021 O00D Gd02 135.9(3) . . ?
P004 O00E Gd01 163.14(19) . . ?
C02W O00F Gd02 134.5(3) . . ?
P003 O00G Gd02 166.21(17) . . ?
C01H O00H Gd02 131.2(3) . . ?
C01R O00I Gd01 134.7(3) . . ?
C02L N00M C01O 119.3(4) . . ?
C02O O00N Gd01 130.5(3) . . ?
C02O C00O C00S 120.5(4) . . ?
C02O C00O H00O 119.7 . . ?
C00S C00O H00O 119.7 . . ?
C01I O00R Gd01 134.8(3) . . ?
O007 C00S C00O 128.5(4) . . ?
O007 C00S C02I 113.9(4) . . ?
C00O C00S C02I 117.6(4) . . ?
C01N O00T Gd02 134.3(3) . . ?
N016 C00W C02L 120.5(4) . . ?
N016 C00W P004 108.9(3) . . ?
C02L C00W P004 130.5(3) . . ?
O01A C00X C01T 128.2(4) . . ?
O01A C00X C03B 115.6(4) . . ?
C01T C00X C03B 116.1(4) . . ?
C012 C00Z H00A 109.5 . . ?
C012 C00Z H00B 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
C012 C00Z H00C 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C02Q N011 C034 119.4(3) . . ?
C01D C012 C00Z 109.8(4) . . ?
C01D C012 C02V 109.8(3) . . ?
C00Z C012 C02V 108.3(4) . . ?
C01D C012 P004 114.8(3) . . ?
C00Z C012 P004 106.9(3) . . ?
C02V C012 P004 106.9(3) . . ?
N016 C014 C02J 119.9(4) . . ?
N016 C014 C01O 120.4(4) . . ?
C02J C014 C01O 119.8(4) . . ?
C00W N016 C014 119.1(4) . . ?
C02M C017 H01M 109.5 . . ?
C02M C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C02M C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00X O01A Gd01 133.5(3) . . ?
C02J C01C C01G 121.3(4) . . ?
C02J C01C H01C 119.3 . . ?
C01G C01C H01C 119.3 . . ?
C012 C01D H01A 109.5 . . ?
C012 C01D H01B 109.5 . . ?
H01A C01D H01B 109.5 . . ?
C012 C01D H01D 109.5 . . ?
H01A C01D H01D 109.5 . . ?
H01B C01D H01D 109.5 . . ?
C01G C01E C01O 118.9(4) . . ?
C01G C01E H01E 120.5 . . ?
C01O C01E H01E 120.5 . . ?
C01E C01G C01C 121.1(4) . . ?
C01E C01G H01G 119.5 . . ?
C01C C01G H01G 119.5 . . ?
O00H C01H C03K 127.9(4) . . ?
O00H C01H C02R 114.0(4) . . ?
C03K C01H C02R 118.1(4) . . ?
O00R C01I C03C 128.6(5) . . ?
O00R C01I C01X 113.9(5) . . ?
C03C C01I C01X 117.5(4) . . ?
C02B C01J C03G 110.1(4) . . ?
C02B C01J C02Z 108.7(4) . . ?
C03G C01J C02Z 108.9(4) . . ?
C02B C01J P003 116.0(3) . . ?
C03G C01J P003 107.6(3) . . ?
C02Z C01J P003 105.3(3) . . ?
N02P C01M C02Q 120.4(3) . . ?
N02P C01M P005 108.2(3) . . ?
C02Q C01M P005 131.0(3) . . ?
O00T C01N C02C 128.3(4) . . ?
O00T C01N C02T 114.1(4) . . ?
C02C C01N C02T 117.5(4) . . ?
N00M C01O C01E 120.0(4) . . ?
N00M C01O C014 120.1(4) . . ?
C01E C01O C014 119.9(4) . . ?
C036 C01P H01F 109.5 . . ?
C036 C01P H01H 109.5 . . ?
H01F C01P H01H 109.5 . . ?
C036 C01P H01I 109.5 . . ?
H01F C01P H01I 109.5 . . ?
H01H C01P H01I 109.5 . . ?
O00I C01R C03C 128.4(4) . . ?
O00I C01R C03N 115.0(5) . . ?
C03C C01R C03N 116.7(4) . . ?
F01G C01S F02O 118.0(15) . . ?
F01F C01S F02N 107.6(6) . . ?
F01F C01S F018 109.7(7) . . ?
F02N C01S F018 103.1(5) . . ?
F01G C01S F3 107.3(13) . . ?
F02O C01S F3 98.6(17) . . ?
F01G C01S C03E 110.3(8) . . ?
F02O C01S C03E 115.0(14) . . ?
F01F C01S C03E 114.5(4) . . ?
F02N C01S C03E 111.6(4) . . ?
F018 C01S C03E 109.8(5) . . ?
F3 C01S C03E 105.9(9) . . ?
C00X C01T C02E 121.5(4) . . ?
C00X C01T H01T 119.2 . . ?
C02E C01T H01T 119.2 . . ?
P006 O01U Gd01 146.70(19) . . ?
C036 C01V H01J 109.5 . . ?
C036 C01V H01K 109.5 . . ?
H01J C01V H01K 109.5 . . ?
C036 C01V H01L 109.5 . . ?
H01J C01V H01L 109.5 . . ?
H01K C01V H01L 109.5 . . ?
F03P C01X F03B 120.4(14) . . ?
F03P C01X F2 99.1(17) . . ?
F03B C01X F2 96.8(11) . . ?
F038 C01X F03O 108.7(8) . . ?
F038 C01X F03A 109.3(8) . . ?
F03O C01X F03A 97.8(7) . . ?
F03P C01X C01I 119.7(10) . . ?
F038 C01X C01I 118.0(7) . . ?
F03B C01X C01I 110.9(9) . . ?
F2 C01X C01I 104.3(8) . . ?
F03O C01X C01I 112.6(6) . . ?
F03A C01X C01I 108.5(5) . . ?
N02P C01Y C034 120.6(4) . . ?
N02P C01Y C027 120.0(4) . . ?
C034 C01Y C027 119.4(4) . . ?
F00A C01Z F00B 107.2(4) . . ?
F00A C01Z F00J 107.6(4) . . ?
F00B C01Z F00J 106.7(4) . . ?
F00A C01Z C02E 111.8(3) . . ?
F00B C01Z C02E 110.2(4) . . ?
F00J C01Z C02E 113.1(4) . . ?
C027 C020 C032 121.0(4) . . ?
C027 C020 H020 119.5 . . ?
C032 C020 H020 119.5 . . ?
O00D C021 C026 127.8(5) . . ?
O00D C021 C02A 114.7(5) . . ?
C026 C021 C02A 117.5(4) . . ?
C02W C026 C021 121.1(4) . . ?
C02W C026 H026 119.5 . . ?
C021 C026 H026 119.5 . . ?
C020 C027 C01Y 119.3(4) . . ?
C020 C027 H027 120.3 . . ?
C01Y C027 H027 120.3 . . ?
C032 C029 C034 118.8(4) . . ?
C032 C029 H029 120.6 . . ?
C034 C029 H029 120.6 . . ?
F03F C02A F00P 119.8(11) . . ?
F03G C02A F02H 114.3(11) . . ?
F03F C02A F02G 103.0(8) . . ?
F00P C02A F02G 102.0(8) . . ?
F03G C02A F0AA 103.2(9) . . ?
F02H C02A F0AA 94.5(10) . . ?
F03G C02A C021 119.5(6) . . ?
F03F C02A C021 111.7(5) . . ?
F00P C02A C021 111.2(8) . . ?
F02H C02A C021 112.9(11) . . ?
F02G C02A C021 107.5(6) . . ?
F0AA C02A C021 108.6(5) . . ?
C01J C02B H02Q 109.5 . . ?
C01J C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C01J C02B H02S 109.5 . . ?
H02Q C02B H02S 109.5 . . ?
H02R C02B H02S 109.5 . . ?
C01N C02C C03E 121.4(4) . . ?
C01N C02C H02T 119.3 . . ?
C03E C02C H02T 119.3 . . ?
C02M C02D H02U 109.5 . . ?
C02M C02D H02V 109.5 . . ?
H02U C02D H02V 109.5 . . ?
C02M C02D H02W 109.5 . . ?
H02U C02D H02W 109.5 . . ?
H02V C02D H02W 109.5 . . ?
O00C C02E C01T 127.7(4) . . ?
O00C C02E C01Z 115.4(4) . . ?
C01T C02E C01Z 116.9(4) . . ?
C036 C02F H02A 109.5 . . ?
C036 C02F H02B 109.5 . . ?
H02A C02F H02B 109.5 . . ?
C036 C02F H02C 109.5 . . ?
H02A C02F H02C 109.5 . . ?
H02B C02F H02C 109.5 . . ?
C033 O02H Gd02 131.1(3) . . ?
F01W C02I F010 111.1(5) . . ?
F01W C02I F00V 104.8(4) . . ?
F010 C02I F00V 105.1(4) . . ?
F01W C02I C00S 114.5(4) . . ?
F010 C02I C00S 111.3(4) . . ?
F00V C02I C00S 109.4(4) . . ?
C01C C02J C014 119.0(4) . . ?
C01C C02J H02J 120.5 . . ?
C014 C02J H02J 120.5 . . ?
P006 C02K H02D 109.5 . . ?
P006 C02K H02E 109.5 . . ?
H02D C02K H02E 109.5 . . ?
P006 C02K H02F 109.5 . . ?
H02D C02K H02F 109.5 . . ?
H02E C02K H02F 109.5 . . ?
N00M C02L C00W 120.4(3) . . ?
N00M C02L P006 111.6(3) . . ?
C00W C02L P006 127.9(3) . . ?
C017 C02M C03D 107.7(4) . . ?
C017 C02M C02D 109.5(3) . . ?
C03D C02M C02D 109.8(3) . . ?
C017 C02M P003 107.1(3) . . ?
C03D C02M P003 107.3(3) . . ?
C02D C02M P003 115.2(3) . . ?
O00N C02O C00O 129.0(4) . . ?
O00N C02O C02S 113.5(4) . . ?
C00O C02O C02S 117.5(4) . . ?
C01M N02P C01Y 119.3(3) . . ?
N011 C02Q C01M 120.3(4) . . ?
N011 C02Q P003 107.0(3) . . ?
C01M C02Q P003 132.8(3) . . ?
F013 C02R F00K 106.2(6) . . ?
F013 C02R F01B 107.6(5) . . ?
F00K C02R F01B 106.1(4) . . ?
F013 C02R C01H 111.8(4) . . ?
F00K C02R C01H 110.5(5) . . ?
F01B C02R C01H 114.2(5) . . ?
F023 C02S F01L 110.9(5) . . ?
F023 C02S F024 105.8(5) . . ?
F01L C02S F024 105.9(4) . . ?
F023 C02S C02O 110.6(4) . . ?
F01L C02S C02O 114.2(4) . . ?
F024 C02S C02O 109.1(5) . . ?
F015 C02T F00Y 108.3(4) . . ?
F015 C02T F00L 107.2(4) . . ?
F00Y C02T F00L 106.0(3) . . ?
F015 C02T C01N 112.6(3) . . ?
F00Y C02T C01N 111.3(4) . . ?
F00L C02T C01N 111.1(4) . . ?
C012 C02V H02G 109.5 . . ?
C012 C02V H02H 109.5 . . ?
H02G C02V H02H 109.5 . . ?
C012 C02V H02I 109.5 . . ?
H02G C02V H02I 109.5 . . ?
H02H C02V H02I 109.5 . . ?
O00F C02W C026 128.7(5) . . ?
O00F C02W C03S 114.0(5) . . ?
C026 C02W C03S 117.4(5) . . ?
C03L C02X H02K 109.5 . . ?
C03L C02X H02L 109.5 . . ?
H02K C02X H02L 109.5 . . ?
C03L C02X H02M 109.5 . . ?
H02K C02X H02M 109.5 . . ?
H02L C02X H02M 109.5 . . ?
C03L C02Y H02N 109.5 . . ?
C03L C02Y H02O 109.5 . . ?
H02N C02Y H02O 109.5 . . ?
C03L C02Y H02P 109.5 . . ?
H02N C02Y H02P 109.5 . . ?
H02O C02Y H02P 109.5 . . ?
C01J C02Z H02X 109.5 . . ?
C01J C02Z H02Y 109.5 . . ?
H02X C02Z H02Y 109.5 . . ?
C01J C02Z H 109.5 . . ?
H02X C02Z H 109.5 . . ?
H02Y C02Z H 109.5 . . ?
C03I C030 H03E 109.5 . . ?
C03I C030 H03F 109.5 . . ?
H03E C030 H03F 109.5 . . ?
C03I C030 H03G 109.5 . . ?
H03E C030 H03G 109.5 . . ?
H03F C030 H03G 109.5 . . ?
F025 C031 F00U 106.5(5) . . ?
F025 C031 F00Q 108.1(4) . . ?
F00U C031 F00Q 105.1(4) . . ?
F025 C031 C033 111.1(4) . . ?
F00U C031 C033 112.3(4) . . ?
F00Q C031 C033 113.3(5) . . ?
C029 C032 C020 121.2(4) . . ?
C029 C032 H032 119.4 . . ?
C020 C032 H032 119.4 . . ?
O02H C033 C03K 128.9(4) . . ?
O02H C033 C031 111.9(4) . . ?
C03K C033 C031 119.2(4) . . ?
N011 C034 C01Y 119.9(3) . . ?
N011 C034 C029 119.8(4) . . ?
C01Y C034 C029 120.2(4) . . ?
C02F C036 C01P 109.2(4) . . ?
C02F C036 C01V 109.7(4) . . ?
C01P C036 C01V 108.6(4) . . ?
C02F C036 P004 115.5(3) . . ?
C01P C036 P004 105.8(3) . . ?
C01V C036 P004 107.8(3) . . ?
F03U C03B F0 113.1(13) . . ?
F039 C03B F019 117.7(10) . . ?
F039 C03B F03T 105.5(8) . . ?
F019 C03B F03T 101.1(7) . . ?
F03U C03B F1 98.4(10) . . ?
F0 C03B F1 96.3(10) . . ?
F03U C03B C00X 117.8(8) . . ?
F039 C03B C00X 111.2(5) . . ?
F0 C03B C00X 116.7(7) . . ?
F019 C03B C00X 110.7(6) . . ?
F03T C03B C00X 109.9(5) . . ?
F1 C03B C00X 110.4(5) . . ?
C01I C03C C01R 121.5(4) . . ?
C01I C03C H03C 119.2 . . ?
C01R C03C H03C 119.2 . . ?
C02M C03D H03H 109.5 . . ?
C02M C03D H03I 109.5 . . ?
H03H C03D H03I 109.5 . . ?
C02M C03D H03J 109.5 . . ?
H03H C03D H03J 109.5 . . ?
H03I C03D H03J 109.5 . . ?
O009 C03E C02C 128.3(4) . . ?
O009 C03E C01S 113.8(4) . . ?
C02C C03E C01S 117.9(4) . . ?
C01J C03G H03K 109.5 . . ?
C01J C03G H03L 109.5 . . ?
H03K C03G H03L 109.5 . . ?
C01J C03G H03M 109.5 . . ?
H03K C03G H03M 109.5 . . ?
H03L C03G H03M 109.5 . . ?
C03L C03H H03A 109.5 . . ?
C03L C03H H03B 109.5 . . ?
H03A C03H H03B 109.5 . . ?
C03L C03H H03D 109.5 . . ?
H03A C03H H03D 109.5 . . ?
H03B C03H H03D 109.5 . . ?
C03J C03I C03M 110.7(4) . . ?
C03J C03I C030 109.7(3) . . ?
C03M C03I C030 109.4(3) . . ?
C03J C03I P005 108.0(3) . . ?
C03M C03I P005 113.1(3) . . ?
C030 C03I P005 105.9(3) . . ?
C03I C03J H03N 109.5 . . ?
C03I C03J H03O 109.5 . . ?
H03N C03J H03O 109.5 . . ?
C03I C03J H03P 109.5 . . ?
H03N C03J H03P 109.5 . . ?
H03O C03J H03P 109.5 . . ?
C033 C03K C01H 120.7(3) . . ?
C033 C03K H03Q 119.6 . . ?
C01H C03K H03Q 119.6 . . ?
C02X C03L C02Y 111.2(4) . . ?
C02X C03L C03H 109.6(4) . . ?
C02Y C03L C03H 108.5(4) . . ?
C02X C03L P006 108.4(3) . . ?
C02Y C03L P006 115.0(3) . . ?
C03H C03L P006 103.8(3) . . ?
C03I C03M H03R 109.5 . . ?
C03I C03M H03S 109.5 . . ?
H03R C03M H03S 109.5 . . ?
C03I C03M H03T 109.5 . . ?
H03R C03M H03T 109.5 . . ?
H03S C03M H03T 109.5 . . ?
F037 C03N F028 105.5(6) . . ?
F037 C03N F02U 107.1(6) . . ?
F028 C03N F02U 105.4(5) . . ?
F037 C03N C01R 112.6(4) . . ?
F028 C03N C01R 112.3(5) . . ?
F02U C03N C01R 113.3(5) . . ?
P005 C03Q H03U 109.5 . . ?
P005 C03Q H03V 109.5 . . ?
H03U C03Q H03V 109.5 . . ?
P005 C03Q H03W 109.5 . . ?
H03U C03Q H03W 109.5 . . ?
H03V C03Q H03W 109.5 . . ?
F01Q C03S F01K 107.6(7) . . ?
F01Q C03S F035 112.4(7) . . ?
F01K C03S F035 102.8(6) . . ?
F01Q C03S C02W 110.1(6) . . ?
F01K C03S C02W 110.9(5) . . ?
F035 C03S C02W 112.8(6) . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_EuhfaS-B3QPO
_database_code_depnum_ccdc_archive 'CCDC 1980045'
loop_
_audit_author_name
_audit_author_address
'Makoto Tsurui'
;Graduate School of Chemical Sciences and Engineering, Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H37 Eu F18 N2 O8 P2'
_chemical_formula_sum            'C36 H37 Eu F18 N2 O8 P2'
_chemical_formula_weight         1181.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   11.2020(2)
_cell_length_b                   20.6003(3)
_cell_length_c                   20.3840(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.687(2)
_cell_angle_gamma                90
_cell_volume                     4636.83(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.15
_cell_measurement_reflns_used    52430
_cell_measurement_theta_min      1.9850
_cell_measurement_theta_max      29.2450

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.543
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108302
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         29.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21545
_reflns_number_gt                19607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_max     0.822
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+3.0228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21545
_refine_ls_number_parameters     1311
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Eu01 Eu 0.79816(2) 0.50714(2) 0.04278(2) 0.01894(8) Uani 1 1 d . . . . .
Eu02 Eu 0.30275(2) 0.49336(2) 0.54660(2) 0.01679(8) Uani 1 1 d . . . . .
P003 P 0.13641(12) 0.38737(8) 0.41009(7) 0.0195(3) Uani 1 1 d . . . . .
P004 P 0.63646(12) 0.61515(8) -0.09503(7) 0.0221(3) Uani 1 1 d . . . . .
P005 P 0.06519(12) 0.37867(6) 0.59144(6) 0.0213(3) Uani 1 1 d . . . . .
P006 P 0.61794(13) 0.64366(7) 0.08613(7) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.7204(3) 0.5759(3) -0.04520(18) 0.0254(10) Uani 1 1 d . . . . .
O8 O 0.8573(4) 0.4394(2) -0.0426(2) 0.0269(10) Uani 1 1 d . . . . .
O009 O 0.4684(3) 0.4435(2) 0.5024(2) 0.0253(10) Uani 1 1 d . . . . .
O00A O 0.1332(3) 0.5614(2) 0.5073(2) 0.0241(9) Uani 1 1 d . . . . .
F00B F 0.3543(3) 0.4229(2) -0.0332(2) 0.0456(10) Uani 1 1 d . . . . .
F00C F -0.0160(4) 0.6369(2) 0.4284(2) 0.0470(12) Uani 1 1 d . . . . .
O00D O 0.4774(3) 0.5536(2) 0.59714(19) 0.0238(10) Uani 1 1 d . . . . .
C00E C -0.2525(5) 0.2243(3) 0.4905(3) 0.0291(14) Uani 1 1 d . . . . .
H00E H -0.264226 0.217281 0.534034 0.035 Uiso 1 1 calc R U . . .
F00F F 0.3973(4) 0.3269(2) 0.0036(2) 0.0467(11) Uani 1 1 d . . . . .
O00G O 0.1543(3) 0.4300(2) 0.58098(18) 0.0236(9) Uani 1 1 d . . . . .
O00H O 0.4222(4) 0.4263(2) 0.6300(2) 0.0274(10) Uani 1 1 d . . . . .
F00I F -0.0903(4) 0.6755(2) 0.5110(2) 0.0472(12) Uani 1 1 d . . . . .
O4 O 0.7361(4) 0.4509(2) 0.1368(2) 0.0297(10) Uani 1 1 d . . . . .
O6 O 0.9731(4) 0.4452(2) 0.0927(2) 0.0254(10) Uani 1 1 d . . . . .
F00L F 1.0556(7) 0.6832(3) 0.1486(3) 0.110(3) Uani 1 1 d . . . . .
F00M F -0.1422(3) 0.5807(2) 0.4729(2) 0.0462(11) Uani 1 1 d . . . . .
F00N F 0.6397(4) 0.6445(3) 0.6495(3) 0.0562(13) Uani 1 1 d . . . . .
F00O F 0.4771(4) 0.3642(3) -0.0779(2) 0.0514(13) Uani 1 1 d . . . . .
C00P C 0.0205(5) 0.3435(3) 0.4472(3) 0.0196(12) Uani 1 1 d . . . . .
N00Q N 0.4319(4) 0.7122(3) 0.0281(2) 0.0259(11) Uani 1 1 d . . . . .
C00R C 0.5333(5) 0.4252(4) 0.6518(3) 0.0298(14) Uani 1 1 d . . . . .
F00S F 0.6793(17) 0.3612(8) 0.2463(9) 0.080(4) Uani 0.414(10) 1 d . . P A 1
O00T O 0.2179(3) 0.4292(3) 0.45905(17) 0.0211(10) Uani 1 1 d . . . . .
O5 O 0.9147(4) 0.5715(2) 0.1300(2) 0.0284(10) Uani 1 1 d . . . . .
C00V C 0.5174(5) 0.6739(3) 0.0117(3) 0.0238(12) Uani 1 1 d . . . . .
O7 O 0.9677(3) 0.5577(2) 0.0032(2) 0.0275(10) Uani 1 1 d . . . . .
C00X C -0.3259(6) 0.1950(4) 0.4388(4) 0.0349(16) Uani 1 1 d . . . . .
H00X H -0.385645 0.166529 0.447532 0.042 Uiso 1 1 calc R U . . .
F00Y F 0.7435(15) 0.4298(9) 0.4827(8) 0.050(3) Uani 0.530(17) 1 d . . P B 1
F00Z F 1.2756(4) 0.4237(3) 0.1604(3) 0.0829(19) Uani 1 1 d . . . . .
O010 O 0.3631(4) 0.5637(2) 0.4632(2) 0.0284(10) Uani 1 1 d . . . . .
F011 F 1.1811(4) 0.6324(2) 0.2213(2) 0.0669(14) Uani 1 1 d . . . . .
O012 O 0.2438(3) 0.5480(2) 0.64195(19) 0.0247(9) Uani 1 1 d . . . . .
O3 O 0.6249(4) 0.4405(2) 0.0030(2) 0.0275(10) Uani 1 1 d . . . . .
N014 N -0.0518(4) 0.3145(3) 0.3971(2) 0.0240(11) Uani 1 1 d . . . . .
N015 N -0.0875(4) 0.2971(3) 0.5271(2) 0.0238(11) Uani 1 1 d . . . . .
C016 C 0.6305(5) 0.5018(4) -0.1655(3) 0.0373(14) Uani 1 1 d . . . . .
H01A H 0.702951 0.517739 -0.179167 0.056 Uiso 1 1 calc R U . . .
H01B H 0.589235 0.473101 -0.198898 0.056 Uiso 1 1 calc R U . . .
H01C H 0.651163 0.478697 -0.124198 0.056 Uiso 1 1 calc R U . . .
F017 F 0.5297(5) 0.3488(3) 0.7354(3) 0.0840(18) Uani 1 1 d . . . . .
F018 F 0.7811(4) 0.5758(3) 0.6631(3) 0.0730(16) Uani 1 1 d . . . . .
C019 C 0.6420(5) 0.4218(4) 0.1451(3) 0.0296(15) Uani 1 1 d . . . . .
N01A N 0.4446(4) 0.6874(3) -0.1051(2) 0.0261(11) Uani 1 1 d . . . . .
F01B F 1.1878(5) 0.3931(3) 0.0630(2) 0.0796(18) Uani 1 1 d . . . . .
C01C C 0.8052(6) 0.7103(4) -0.0712(3) 0.0373(15) Uani 1 1 d . . . . .
H01D H 0.753073 0.732464 -0.045669 0.056 Uiso 1 1 calc R U . . .
H01E H 0.858691 0.740992 -0.086566 0.056 Uiso 1 1 calc R U . . .
H01F H 0.851915 0.678306 -0.043744 0.056 Uiso 1 1 calc R U . . .
C01D C 0.5369(5) 0.4596(3) 0.4647(3) 0.0310(15) Uani 1 1 d . . . . .
O1 O 0.6560(3) 0.5751(2) 0.07691(19) 0.0260(9) Uani 1 1 d . . . . .
F01F F 1.0010(5) 0.6479(3) 0.2354(3) 0.0889(19) Uani 1 1 d . . . . .
C01G C -0.1575(5) 0.2658(3) 0.4771(3) 0.0230(12) Uani 1 1 d . . . . .
C01H C -0.2232(5) 0.2465(3) 0.3578(3) 0.0301(14) Uani 1 1 d . . . . .
H01P H -0.214595 0.253710 0.313829 0.036 Uiso 1 1 calc R U . . .
C01I C -0.0472(5) 0.6212(3) 0.4855(3) 0.0310(14) Uani 1 1 d . . . . .
F01J F 1.2414(4) 0.5708(4) -0.0132(3) 0.092(2) Uani 1 1 d . . . . .
C01K C 0.5811(5) 0.5356(3) 0.6236(3) 0.0255(14) Uani 1 1 d . . . . .
F01L F 1.1347(5) 0.3553(3) 0.1495(3) 0.0569(13) Uani 1 1 d . . . . .
C01M C 0.6575(6) 0.7279(4) -0.1761(4) 0.0421(17) Uani 1 1 d . . . . .
H01G H 0.604879 0.706595 -0.211701 0.063 Uiso 1 1 calc R U . . .
H01H H 0.712867 0.755450 -0.194311 0.063 Uiso 1 1 calc R U . . .
H01I H 0.610017 0.753640 -0.150840 0.063 Uiso 1 1 calc R U . . .
C01N C 0.4423(6) 0.5342(3) -0.1234(3) 0.0343(15) Uani 1 1 d . . . . .
H01J H 0.470497 0.526690 -0.076882 0.051 Uiso 1 1 calc R U . . .
H01K H 0.412167 0.494393 -0.144331 0.051 Uiso 1 1 calc R U . . .
H01L H 0.378471 0.565903 -0.128508 0.051 Uiso 1 1 calc R U . . .
C01O C -0.1435(5) 0.2764(3) 0.4106(3) 0.0226(13) Uani 1 1 d . . . . .
F01P F 0.9812(11) 0.3283(4) -0.0820(5) 0.096(3) Uani 0.674(11) 1 d . . P C 1
C01Q C 0.5156(8) 0.7154(4) 0.1819(4) 0.059(2) Uani 1 1 d . . . . .
H01M H 0.587102 0.741802 0.186237 0.089 Uiso 1 1 calc R U . . .
H01N H 0.488528 0.712832 0.224091 0.089 Uiso 1 1 calc R U . . .
H01O H 0.453140 0.734253 0.149554 0.089 Uiso 1 1 calc R U . . .
F01R F 0.6956(5) 0.6035(4) 0.5648(2) 0.101(3) Uani 1 1 d . . . . .
C01S C 0.3539(5) 0.7254(3) -0.0890(3) 0.0259(13) Uani 1 1 d . . . . .
C01T C 0.1770(5) 0.7905(3) -0.1220(4) 0.0340(15) Uani 1 1 d . . . . .
H01T H 0.118847 0.808060 -0.155229 0.041 Uiso 1 1 calc R U . . .
C01U C 0.3486(5) 0.7393(3) -0.0211(3) 0.0255(13) Uani 1 1 d . . . . .
C01V C 0.4494(6) 0.5653(4) 0.4327(3) 0.0376(16) Uani 1 1 d . . . . .
C01W C 1.0696(7) 0.6351(4) 0.1884(4) 0.049(2) Uani 1 1 d . . . . .
F01X F 0.4741(6) 0.6790(3) 0.4347(3) 0.094(2) Uani 1 1 d . . . . .
C01Z C 0.0563(5) 0.5912(3) 0.5347(3) 0.0260(13) Uani 1 1 d . . . . .
C021 C 0.0533(5) 0.5969(3) 0.6018(3) 0.0308(15) Uani 1 1 d . . . . .
H021 H -0.013368 0.616543 0.615196 0.037 Uiso 1 1 calc R U . . .
C022 C 0.5470(5) 0.5594(3) -0.1560(3) 0.0303(15) Uani 1 1 d . . . . .
F023 F 0.1554(8) 0.5270(3) 0.7559(3) 0.111(3) Uani 1 1 d . . . . .
C024 C 0.0044(6) 0.4082(4) 0.2787(3) 0.0352(17) Uani 1 1 d . . . . .
H02H H 0.071261 0.391271 0.260092 0.053 Uiso 1 1 calc R U . . .
H02I H -0.038661 0.439416 0.248651 0.053 Uiso 1 1 calc R U . . .
H02J H -0.049184 0.373348 0.285416 0.053 Uiso 1 1 calc R U . . .
F025 F 1.1495(6) 0.6029(4) -0.1033(3) 0.112(3) Uani 1 1 d . . . . .
C026 C 0.0520(5) 0.4410(3) 0.3457(3) 0.0249(13) Uani 1 1 d . . . . .
F027 F 0.8256(11) 0.3592(6) -0.1469(5) 0.089(3) Uani 0.674(11) 1 d . . P C 1
C028 C 1.1728(6) 0.4096(4) 0.1226(3) 0.0366(17) Uani 1 1 d . . . . .
C029 C 1.0742(6) 0.4625(3) 0.1205(3) 0.0260(13) Uani 1 1 d . . . . .
C02A C 0.7286(5) 0.6770(3) -0.1308(3) 0.0316(14) Uani 1 1 d . . . . .
C02B C 0.5493(5) 0.3988(4) 0.0966(3) 0.0323(15) Uani 1 1 d . . . . .
H02B H 0.485377 0.376076 0.109451 0.039 Uiso 1 1 calc R U . . .
C02C C 0.6177(5) 0.4752(3) 0.6495(3) 0.0304(16) Uani 1 1 d . . . . .
H02K H 0.699232 0.467726 0.665556 0.036 Uiso 1 1 calc R U . . .
C02D C 0.5256(5) 0.6621(3) -0.0574(3) 0.0225(13) Uani 1 1 d . . . . .
C02E C 0.2304(5) 0.3243(3) 0.3795(3) 0.0271(13) Uani 1 1 d . . . . .
C02F C 0.5361(7) 0.5178(4) 0.4291(4) 0.049(2) Uani 1 1 d . . . . .
H02L H 0.614654 0.537916 0.442543 0.059 Uiso 1 1 calc R U . . .
H02M H 0.530362 0.506322 0.382503 0.059 Uiso 1 1 calc R U . . .
F02G F 0.6974(4) 0.3590(3) 0.7037(3) 0.0827(18) Uani 1 1 d . . . . .
F02H F 0.0276(4) 0.6019(6) 0.7320(2) 0.150(4) Uani 1 1 d . . . . .
C02I C 0.5502(5) 0.4093(3) 0.0286(3) 0.0260(13) Uani 1 1 d . . . . .
C02J C 0.6363(6) 0.4097(4) 0.4562(4) 0.0408(13) Uani 1 1 d . . . . .
C02K C 0.1614(6) 0.2706(4) 0.3364(3) 0.0352(15) Uani 1 1 d . . . . .
H02N H 0.111909 0.246889 0.362295 0.053 Uiso 1 1 calc R U . . .
H02P H 0.218154 0.241553 0.321394 0.053 Uiso 1 1 calc R U . . .
H02R H 0.110898 0.289774 0.298672 0.053 Uiso 1 1 calc R U . . .
C02L C 0.8136(6) 0.6398(4) -0.1701(4) 0.0415(18) Uani 1 1 d . . . . .
H02A H 0.856296 0.606745 -0.142278 0.062 Uiso 1 1 calc R U . . .
H02C H 0.870765 0.669444 -0.183816 0.062 Uiso 1 1 calc R U . . .
H02D H 0.766608 0.619975 -0.208670 0.062 Uiso 1 1 calc R U . . .
F02M F 1.1225(7) 0.6457(3) -0.0145(6) 0.164(5) Uani 1 1 d . . . . .
C02N C -0.3127(6) 0.2072(3) 0.3727(3) 0.0331(15) Uani 1 1 d . . . . .
H02S H -0.366193 0.187980 0.338347 0.040 Uiso 1 1 calc R U . . .
C02O C 1.0298(6) 0.4872(4) -0.0771(4) 0.0480(18) Uani 1 1 d . . . . .
H02O H 1.086828 0.481500 -0.104871 0.058 Uiso 1 1 calc R U . . .
C02P C 0.6294(6) 0.4076(4) 0.2177(3) 0.0380(12) Uani 1 1 d . . . . .
C02Q C 1.1094(5) 0.5225(3) 0.1494(3) 0.0300(15) Uani 1 1 d . . . . .
H02Q H 1.190509 0.529933 0.166768 0.036 Uiso 1 1 calc R U . . .
F02R F 0.3677(9) 0.6391(5) 0.3520(5) 0.194(6) Uani 1 1 d . . . . .
F02S F 0.6448(8) 0.4065(6) 0.3867(4) 0.052(3) Uani 0.530(17) 1 d . . P B 1
C02T C 0.4982(6) 0.5900(4) -0.2232(3) 0.0371(17) Uani 1 1 d . . . . .
H02E H 0.448862 0.626872 -0.216872 0.056 Uiso 1 1 calc R U . . .
H02F H 0.450313 0.558766 -0.251041 0.056 Uiso 1 1 calc R U . . .
H02G H 0.564582 0.603782 -0.244126 0.056 Uiso 1 1 calc R U . . .
C02U C 0.3029(6) 0.2924(3) 0.4433(3) 0.0336(14) Uani 1 1 d . . . . .
H02T H 0.344980 0.325364 0.471332 0.050 Uiso 1 1 calc R U . . .
H02U H 0.360305 0.262060 0.430883 0.050 Uiso 1 1 calc R U . . .
H02V H 0.247988 0.269970 0.466853 0.050 Uiso 1 1 calc R U . . .
F02V F 0.2129(5) 0.6213(3) 0.7556(2) 0.0682(14) Uani 1 1 d . . . . .
C02W C 0.2649(6) 0.7516(3) -0.1390(3) 0.0330(15) Uani 1 1 d . . . . .
H02W H 0.266318 0.742336 -0.183481 0.040 Uiso 1 1 calc R U . . .
C02X C -0.0541(5) 0.4699(4) 0.3746(3) 0.0347(15) Uani 1 1 d . . . . .
H02X H -0.113952 0.436932 0.376582 0.052 Uiso 1 1 calc R U . . .
H02Y H -0.089488 0.504852 0.346791 0.052 Uiso 1 1 calc R U . . .
H H -0.025327 0.486040 0.418642 0.052 Uiso 1 1 calc R U . . .
F02Y F 0.6925(10) 0.4573(6) 0.2610(4) 0.055(3) Uani 0.414(10) 1 d . . P A 1
C02Z C 0.3198(6) 0.3584(4) 0.3413(4) 0.0359(16) Uani 1 1 d . . . . .
H02Z H 0.277879 0.372177 0.298574 0.054 Uiso 1 1 calc R U . . .
HA H 0.383342 0.328791 0.335313 0.054 Uiso 1 1 calc R U . . .
HB H 0.354077 0.395482 0.366086 0.054 Uiso 1 1 calc R U . . .
C030 C 0.4615(9) 0.6303(5) 0.3940(4) 0.062(2) Uani 1 1 d . . . . .
C031 C 0.1322(6) 0.5804(4) 0.7236(3) 0.0389(16) Uani 1 1 d . . . . .
C032 C 1.0350(6) 0.5422(4) -0.0379(3) 0.0345(16) Uani 1 1 d . . . . .
C033 C 0.4439(5) 0.3806(4) -0.0201(4) 0.0377(17) Uani 1 1 d . . . . .
C035 C -0.0634(5) 0.4143(3) 0.6187(3) 0.0350(13) Uani 1 1 d . . . . .
H03J H -0.038569 0.434684 0.661199 0.052 Uiso 1 1 calc R U . . .
H03K H -0.122121 0.381230 0.622685 0.052 Uiso 1 1 calc R U . . .
H03L H -0.098705 0.446252 0.586960 0.052 Uiso 1 1 calc R U . . .
C036 C 0.9416(7) 0.4402(4) -0.0759(3) 0.0379(17) Uani 1 1 d . . . . .
C037 C 0.1730(6) 0.8044(4) -0.0553(4) 0.0327(15) Uani 1 1 d . . . . .
H037 H 0.110634 0.830161 -0.044797 0.039 Uiso 1 1 calc R U . . .
C038 C 1.1353(7) 0.5907(5) -0.0434(5) 0.057(2) Uani 1 1 d . . . . .
F039 F 0.6035(10) 0.3530(5) 0.4682(8) 0.070(4) Uani 0.530(17) 1 d . . P B 1
C03A C 0.4320(6) 0.6044(4) 0.1453(4) 0.0509(18) Uani 1 1 d . . . . .
H03A H 0.370407 0.626549 0.115055 0.076 Uiso 1 1 calc R U . . .
H03B H 0.403026 0.595936 0.186228 0.076 Uiso 1 1 calc R U . . .
H03C H 0.451192 0.564060 0.125904 0.076 Uiso 1 1 calc R U . . .
C03B C 0.6749(6) 0.5897(5) 0.6247(3) 0.043(2) Uani 1 1 d . . . . .
F03C F 0.5511(6) 0.3121(3) 0.6429(4) 0.106(3) Uani 1 1 d . . . . .
C03D C -0.0003(5) 0.3358(3) 0.5140(3) 0.0195(11) Uani 1 1 d . . . . .
C03E C 0.5448(5) 0.6465(3) 0.1592(3) 0.0387(13) Uani 1 1 d . . . . .
C03F C 0.1461(5) 0.5745(4) 0.6498(3) 0.0286(14) Uani 1 1 d . . . . .
C03G C 0.9458(9) 0.3826(5) -0.1217(5) 0.0669(19) Uani 1 1 d . . . . .
F03I F 0.5639(7) 0.6321(4) 0.3679(4) 0.113(2) Uani 1 1 d . . . . .
F03K F 0.5250(9) 0.4166(11) 0.2347(6) 0.081(4) Uani 0.414(10) 1 d . . P A 1
C03L C 0.5800(6) 0.3606(4) 0.6836(4) 0.0449(18) Uani 1 1 d . . . . .
C03M C 0.6406(7) 0.6150(4) 0.2150(3) 0.0510(18) Uani 1 1 d . . . . .
H03D H 0.672377 0.576353 0.198081 0.076 Uiso 1 1 calc R U . . .
H03E H 0.602751 0.604236 0.252455 0.076 Uiso 1 1 calc R U . . .
H03F H 0.705310 0.645214 0.228576 0.076 Uiso 1 1 calc R U . . .
F03N F 1.0043(14) 0.3850(6) -0.1671(6) 0.123(4) Uani 0.674(11) 1 d . . P C 1
C03Q C 0.2589(5) 0.7810(3) -0.0049(4) 0.0340(15) Uani 1 1 d . . . . .
H03Q H 0.257718 0.792446 0.039120 0.041 Uiso 1 1 calc R U . . .
C03R C 0.7443(5) 0.7004(3) 0.0985(3) 0.0421(15) Uani 1 1 d . . . . .
H03G H 0.793239 0.693671 0.064744 0.063 Uiso 1 1 calc R U . . .
H03H H 0.792326 0.693303 0.141564 0.063 Uiso 1 1 calc R U . . .
H03I H 0.713849 0.744016 0.095827 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1382(5) 0.4976(4) 0.3352(3) 0.0391(16) Uani 1 1 d . . . . .
H5A H 0.164793 0.519136 0.376898 0.059 Uiso 1 1 calc R U . . .
H5B H 0.095997 0.527949 0.303854 0.059 Uiso 1 1 calc R U . . .
H5C H 0.207041 0.480730 0.318480 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1999(6) 0.3596(3) 0.7127(3) 0.0409(14) Uani 1 1 d . . . . .
H6A H 0.256803 0.388704 0.697920 0.061 Uiso 1 1 calc R U . . .
H6B H 0.241785 0.331102 0.746127 0.061 Uiso 1 1 calc R U . . .
H6C H 0.140532 0.384145 0.731058 0.061 Uiso 1 1 calc R U . . .
C7 C 0.1369(5) 0.3194(3) 0.6536(3) 0.0334(12) Uani 1 1 d . . . . .
C8 C 0.2296(6) 0.2811(3) 0.6232(3) 0.0417(15) Uani 1 1 d . . . . .
H8A H 0.189610 0.257803 0.585015 0.063 Uiso 1 1 calc R U . . .
H8B H 0.269985 0.250978 0.655467 0.063 Uiso 1 1 calc R U . . .
H8C H 0.287956 0.310372 0.610044 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0247(5) 0.5713(3) 0.1526(3) 0.0270(13) Uani 1 1 d . . . . .
C13 C 0.0452(7) 0.2736(4) 0.6775(4) 0.053(2) Uani 1 1 d . . . . .
H13A H -0.012634 0.298540 0.696680 0.079 Uiso 1 1 calc R U . . .
H13B H 0.086827 0.244414 0.710301 0.079 Uiso 1 1 calc R U . . .
H13C H 0.003857 0.249125 0.640404 0.079 Uiso 1 1 calc R U . . .
F03L F 0.5477(7) 0.3599(4) 0.2207(3) 0.062(2) Uani 0.586(10) 1 d . . P A 2
F00T F 0.7259(7) 0.3794(8) 0.2474(6) 0.082(4) Uani 0.586(10) 1 d . . P A 2
F02Z F 0.5849(14) 0.4564(4) 0.2423(5) 0.096(4) Uani 0.586(10) 1 d . . P A 2
F03O F 0.905(2) 0.4074(10) -0.1865(9) 0.098(5) Uani 0.326(11) 1 d . . P C 2
F01Q F 1.0561(18) 0.3660(10) -0.1301(12) 0.077(5) Uani 0.326(11) 1 d . . P C 2
F0 F 0.876(2) 0.3428(12) -0.1219(16) 0.105(6) Uani 0.326(11) 1 d . . P C 2
F1 F 0.6543(9) 0.3678(5) 0.5139(6) 0.053(3) Uani 0.470(17) 1 d . . P B 2
F0AA F 0.7470(19) 0.4360(13) 0.4642(12) 0.074(6) Uani 0.470(17) 1 d . . P B 2
F02T F 0.6150(11) 0.3715(7) 0.4122(7) 0.076(5) Uani 0.470(17) 1 d . . P 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
Eu01 O1 2.314(4) . ?
Eu01 O2 2.336(4) . ?
Eu01 O3 2.404(4) . ?
Eu01 O8 2.409(4) . ?
Eu01 O6 2.416(4) . ?
Eu01 O5 2.416(4) . ?
Eu01 O7 2.420(4) . ?
Eu01 O4 2.438(4) . ?
Eu02 O00T 2.295(4) . ?
Eu02 O00G 2.313(4) . ?
Eu02 O00A 2.388(4) . ?
Eu02 O00D 2.398(4) . ?
Eu02 O00H 2.413(4) . ?
Eu02 O010 2.415(4) . ?
Eu02 O009 2.424(4) . ?
Eu02 O012 2.432(4) . ?
P003 O00T 1.505(4) . ?
P003 C00P 1.844(6) . ?
P003 C02E 1.846(6) . ?
P003 C026 1.850(6) . ?
P004 O2 1.499(4) . ?
P004 C02D 1.840(7) . ?
P004 C022 1.856(6) . ?
P004 C02A 1.864(7) . ?
P005 O00G 1.494(4) . ?
P005 C035 1.788(6) . ?
P005 C7 1.843(5) . ?
P005 C03D 1.850(5) . ?
P006 O1 1.496(5) . ?
P006 C03E 1.818(6) . ?
P006 C03R 1.819(6) . ?
P006 C00V 1.839(6) . ?
O8 C036 1.252(8) . ?
O009 C01D 1.218(8) . ?
O00A C01Z 1.263(7) . ?
F00B C033 1.322(8) . ?
F00C C01I 1.310(8) . ?
O00D C01K 1.252(7) . ?
C00E C00X 1.363(9) . ?
C00E C01G 1.427(9) . ?
C00E H00E 0.9300 . ?
F00F C033 1.347(8) . ?
O00H C00R 1.249(7) . ?
F00I C01I 1.357(8) . ?
O4 C019 1.249(8) . ?
O6 C029 1.230(7) . ?
F00L C01W 1.275(10) . ?
F00M C01I 1.343(7) . ?
F00N C03B 1.324(9) . ?
F00O C033 1.338(9) . ?
C00P N014 1.332(7) . ?
C00P C03D 1.429(8) . ?
N00Q C00V 1.325(8) . ?
N00Q C01U 1.369(8) . ?
C00R C02C 1.405(9) . ?
C00R C03L 1.532(10) . ?
F00S C02P 1.205(16) . ?
O5 C9 1.242(7) . ?
C00V C02D 1.449(9) . ?
O7 C032 1.258(8) . ?
C00X C02N 1.402(10) . ?
C00X H00X 0.9300 . ?
F00Y C02J 1.299(17) . ?
F00Z C028 1.306(8) . ?
O010 C01V 1.235(8) . ?
F011 C01W 1.316(7) . ?
O012 C03F 1.257(7) . ?
O3 C02I 1.239(7) . ?
N014 C01O 1.358(8) . ?
N015 C03D 1.323(7) . ?
N015 C01G 1.341(8) . ?
C016 C022 1.543(10) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
F017 C03L 1.302(10) . ?
F018 C03B 1.340(8) . ?
C019 C02B 1.390(9) . ?
C019 C02P 1.538(9) . ?
N01A C02D 1.320(8) . ?
N01A C01S 1.366(8) . ?
F01B C028 1.299(8) . ?
C01C C02A 1.528(9) . ?
C01C H01D 0.9600 . ?
C01C H01E 0.9600 . ?
C01C H01F 0.9600 . ?
C01D C02F 1.402(11) . ?
C01D C02J 1.546(9) . ?
F01F C01W 1.351(10) . ?
C01G C01O 1.408(8) . ?
C01H C02N 1.363(9) . ?
C01H C01O 1.417(8) . ?
C01H H01P 0.9300 . ?
C01I C01Z 1.531(8) . ?
F01J C038 1.309(10) . ?
C01K C02C 1.386(9) . ?
C01K C03B 1.528(10) . ?
F01L C028 1.346(9) . ?
C01M C02A 1.530(9) . ?
C01M H01G 0.9600 . ?
C01M H01H 0.9600 . ?
C01M H01I 0.9600 . ?
C01N C022 1.533(9) . ?
C01N H01J 0.9600 . ?
C01N H01K 0.9600 . ?
C01N H01L 0.9600 . ?
F01P C03G 1.398(14) . ?
C01Q C03E 1.544(9) . ?
C01Q H01M 0.9600 . ?
C01Q H01N 0.9600 . ?
C01Q H01O 0.9600 . ?
F01R C03B 1.311(8) . ?
C01S C02W 1.407(8) . ?
C01S C01U 1.425(8) . ?
C01T C02W 1.358(10) . ?
C01T C037 1.399(10) . ?
C01T H01T 0.9300 . ?
C01U C03Q 1.403(9) . ?
C01V C02F 1.389(11) . ?
C01V C030 1.571(11) . ?
C01W C9 1.547(10) . ?
F01X C030 1.294(10) . ?
C01Z C021 1.378(9) . ?
C021 C03F 1.382(9) . ?
C021 H021 0.9300 . ?
C022 C02T 1.525(9) . ?
F023 C031 1.285(9) . ?
C024 C026 1.538(8) . ?
C024 H02H 0.9600 . ?
C024 H02I 0.9600 . ?
C024 H02J 0.9600 . ?
F025 C038 1.283(10) . ?
C026 C02X 1.533(8) . ?
C026 C5 1.551(9) . ?
F027 C03G 1.442(15) . ?
C028 C029 1.547(9) . ?
C029 C02Q 1.398(9) . ?
C02A C02L 1.547(10) . ?
C02B C02I 1.404(9) . ?
C02B H02B 0.9300 . ?
C02C H02K 0.9300 . ?
C02E C02K 1.538(9) . ?
C02E C02Z 1.538(9) . ?
C02E C02U 1.557(8) . ?
C02F H02L 0.9700 . ?
C02F H02M 0.9700 . ?
F02G C03L 1.310(8) . ?
F02H C031 1.292(8) . ?
C02I C033 1.535(8) . ?
C02J F02T 1.187(12) . ?
C02J F039 1.261(13) . ?
C02J F0AA 1.34(2) . ?
C02J F02S 1.438(11) . ?
C02J F1 1.445(13) . ?
C02K H02N 0.9600 . ?
C02K H02P 0.9600 . ?
C02K H02R 0.9600 . ?
C02L H02A 0.9600 . ?
C02L H02C 0.9600 . ?
C02L H02D 0.9600 . ?
F02M C038 1.297(11) . ?
C02N H02S 0.9300 . ?
C02O C032 1.383(10) . ?
C02O C036 1.385(11) . ?
C02O H02O 0.9300 . ?
C02P F02Z 1.264(11) . ?
C02P F00T 1.285(11) . ?
C02P F03K 1.288(13) . ?
C02P F03L 1.350(10) . ?
C02P F02Y 1.455(13) . ?
C02Q C9 1.391(9) . ?
C02Q H02Q 0.9300 . ?
F02R C030 1.253(11) . ?
C02T H02E 0.9600 . ?
C02T H02F 0.9600 . ?
C02T H02G 0.9600 . ?
C02U H02T 0.9600 . ?
C02U H02U 0.9600 . ?
C02U H02V 0.9600 . ?
F02V C031 1.324(8) . ?
C02W H02W 0.9300 . ?
C02X H02X 0.9600 . ?
C02X H02Y 0.9600 . ?
C02X H 0.9600 . ?
C02Z H02Z 0.9600 . ?
C02Z HA 0.9600 . ?
C02Z HB 0.9600 . ?
C030 F03I 1.345(10) . ?
C031 C03F 1.542(9) . ?
C032 C038 1.521(11) . ?
C035 H03J 0.9600 . ?
C035 H03K 0.9600 . ?
C035 H03L 0.9600 . ?
C036 C03G 1.516(11) . ?
C037 C03Q 1.372(9) . ?
C037 H037 0.9300 . ?
C03A C03E 1.520(9) . ?
C03A H03A 0.9600 . ?
C03A H03B 0.9600 . ?
C03A H03C 0.9600 . ?
F03C C03L 1.304(10) . ?
C03E C03M 1.566(8) . ?
C03G F0 1.13(2) . ?
C03G F03N 1.223(12) . ?
C03G F01Q 1.320(19) . ?
C03G F03O 1.42(2) . ?
C03M H03D 0.9600 . ?
C03M H03E 0.9600 . ?
C03M H03F 0.9600 . ?
C03Q H03Q 0.9300 . ?
C03R H03G 0.9600 . ?
C03R H03H 0.9600 . ?
C03R H03I 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.532(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.517(9) . ?
C7 C13 1.534(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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 Eu01 O2 71.16(14) . . ?
O1 Eu01 O3 83.67(15) . . ?
O2 Eu01 O3 84.92(15) . . ?
O1 Eu01 O8 148.71(13) . . ?
O2 Eu01 O8 84.76(15) . . ?
O3 Eu01 O8 74.33(15) . . ?
O1 Eu01 O6 138.06(14) . . ?
O2 Eu01 O6 144.61(14) . . ?
O3 Eu01 O6 113.10(18) . . ?
O8 Eu01 O6 72.32(14) . . ?
O1 Eu01 O5 76.14(14) . . ?
O2 Eu01 O5 108.50(18) . . ?
O3 Eu01 O5 150.11(15) . . ?
O8 Eu01 O5 132.00(14) . . ?
O6 Eu01 O5 71.38(15) . . ?
O1 Eu01 O7 117.26(15) . . ?
O2 Eu01 O7 72.26(14) . . ?
O3 Eu01 O7 140.11(14) . . ?
O8 Eu01 O7 71.44(15) . . ?
O6 Eu01 O7 75.00(15) . . ?
O5 Eu01 O7 69.65(14) . . ?
O1 Eu01 O4 75.50(15) . . ?
O2 Eu01 O4 140.59(14) . . ?
O3 Eu01 O4 70.93(14) . . ?
O8 Eu01 O4 116.25(18) . . ?
O6 Eu01 O4 74.71(14) . . ?
O5 Eu01 O4 82.70(15) . . ?
O7 Eu01 O4 144.09(13) . . ?
O00T Eu02 O00G 71.67(13) . . ?
O00T Eu02 O00A 82.82(15) . . ?
O00G Eu02 O00A 82.03(15) . . ?
O00T Eu02 O00D 146.46(14) . . ?
O00G Eu02 O00D 137.55(13) . . ?
O00A Eu02 O00D 112.71(17) . . ?
O00T Eu02 O00H 109.04(18) . . ?
O00G Eu02 O00H 78.77(14) . . ?
O00A Eu02 O00H 152.62(15) . . ?
O00D Eu02 O00H 71.19(15) . . ?
O00T Eu02 O010 85.80(15) . . ?
O00G Eu02 O010 148.47(13) . . ?
O00A Eu02 O010 73.29(14) . . ?
O00D Eu02 O010 71.77(14) . . ?
O00H Eu02 O010 130.65(14) . . ?
O00T Eu02 O009 73.10(13) . . ?
O00G Eu02 O009 120.51(16) . . ?
O00A Eu02 O009 137.67(14) . . ?
O00D Eu02 O009 76.04(14) . . ?
O00H Eu02 O009 69.58(15) . . ?
O010 Eu02 O009 70.73(16) . . ?
O00T Eu02 O012 139.09(13) . . ?
O00G Eu02 O012 73.36(14) . . ?
O00A Eu02 O012 71.89(14) . . ?
O00D Eu02 O012 74.26(14) . . ?
O00H Eu02 O012 83.95(15) . . ?
O010 Eu02 O012 115.51(16) . . ?
O009 Eu02 O012 145.23(13) . . ?
O00T P003 C00P 113.5(2) . . ?
O00T P003 C02E 108.1(2) . . ?
C00P P003 C02E 105.9(3) . . ?
O00T P003 C026 108.0(3) . . ?
C00P P003 C026 105.8(3) . . ?
C02E P003 C026 115.7(3) . . ?
O2 P004 C02D 113.1(3) . . ?
O2 P004 C022 109.0(3) . . ?
C02D P004 C022 106.1(3) . . ?
O2 P004 C02A 107.9(3) . . ?
C02D P004 C02A 105.1(3) . . ?
C022 P004 C02A 115.7(3) . . ?
O00G P005 C035 110.3(3) . . ?
O00G P005 C7 110.0(2) . . ?
C035 P005 C7 109.8(3) . . ?
O00G P005 C03D 113.2(2) . . ?
C035 P005 C03D 103.7(3) . . ?
C7 P005 C03D 109.6(2) . . ?
O1 P006 C03E 108.1(3) . . ?
O1 P006 C03R 113.1(3) . . ?
C03E P006 C03R 108.2(3) . . ?
O1 P006 C00V 111.4(2) . . ?
C03E P006 C00V 111.5(3) . . ?
C03R P006 C00V 104.5(3) . . ?
P004 O2 Eu01 163.2(3) . . ?
C036 O8 Eu01 135.1(4) . . ?
C01D O009 Eu02 136.2(4) . . ?
C01Z O00A Eu02 134.4(4) . . ?
C01K O00D Eu02 131.6(4) . . ?
C00X C00E C01G 119.3(6) . . ?
C00X C00E H00E 120.3 . . ?
C01G C00E H00E 120.4 . . ?
P005 O00G Eu02 167.0(3) . . ?
C00R O00H Eu02 131.5(4) . . ?
C019 O4 Eu01 133.9(4) . . ?
C029 O6 Eu01 131.2(4) . . ?
N014 C00P C03D 120.3(5) . . ?
N014 C00P P003 106.6(4) . . ?
C03D C00P P003 133.2(4) . . ?
C00V N00Q C01U 119.3(5) . . ?
O00H C00R C02C 127.5(6) . . ?
O00H C00R C03L 114.6(6) . . ?
C02C C00R C03L 117.8(5) . . ?
P003 O00T Eu02 166.2(2) . . ?
C9 O5 Eu01 130.6(4) . . ?
N00Q C00V C02D 120.8(5) . . ?
N00Q C00V P006 111.2(4) . . ?
C02D C00V P006 127.9(4) . . ?
C032 O7 Eu01 134.8(5) . . ?
C00E C00X C02N 121.1(6) . . ?
C00E C00X H00X 119.4 . . ?
C02N C00X H00X 119.4 . . ?
C01V O010 Eu02 134.9(5) . . ?
C03F O012 Eu02 131.5(4) . . ?
C02I O3 Eu01 135.9(4) . . ?
C00P N014 C01O 119.2(5) . . ?
C03D N015 C01G 119.5(5) . . ?
C022 C016 H01A 109.5 . . ?
C022 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
C022 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
O4 C019 C02B 127.8(6) . . ?
O4 C019 C02P 116.0(6) . . ?
C02B C019 C02P 116.2(6) . . ?
C02D N01A C01S 119.7(5) . . ?
C02A C01C H01D 109.5 . . ?
C02A C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C02A C01C H01F 109.5 . . ?
H01D C01C H01F 109.5 . . ?
H01E C01C H01F 109.5 . . ?
O009 C01D C02F 127.5(6) . . ?
O009 C01D C02J 115.6(7) . . ?
C02F C01D C02J 116.9(6) . . ?
P006 O1 Eu01 146.6(3) . . ?
N015 C01G C01O 120.8(5) . . ?
N015 C01G C00E 120.1(5) . . ?
C01O C01G C00E 119.0(5) . . ?
C02N C01H C01O 118.8(6) . . ?
C02N C01H H01P 120.6 . . ?
C01O C01H H01P 120.6 . . ?
F00C C01I F00M 107.8(5) . . ?
F00C C01I F00I 107.5(6) . . ?
F00M C01I F00I 105.4(5) . . ?
F00C C01I C01Z 113.3(5) . . ?
F00M C01I C01Z 111.3(5) . . ?
F00I C01I C01Z 111.1(5) . . ?
O00D C01K C02C 128.5(6) . . ?
O00D C01K C03B 112.2(6) . . ?
C02C C01K C03B 119.3(5) . . ?
C02A C01M H01G 109.5 . . ?
C02A C01M H01H 109.5 . . ?
H01G C01M H01H 109.5 . . ?
C02A C01M H01I 109.5 . . ?
H01G C01M H01I 109.5 . . ?
H01H C01M H01I 109.5 . . ?
C022 C01N H01J 109.5 . . ?
C022 C01N H01K 109.5 . . ?
H01J C01N H01K 109.5 . . ?
C022 C01N H01L 109.5 . . ?
H01J C01N H01L 109.5 . . ?
H01K C01N H01L 109.5 . . ?
N014 C01O C01G 119.6(5) . . ?
N014 C01O C01H 120.0(6) . . ?
C01G C01O C01H 120.4(6) . . ?
C03E C01Q H01M 109.5 . . ?
C03E C01Q H01N 109.5 . . ?
H01M C01Q H01N 109.5 . . ?
C03E C01Q H01O 109.5 . . ?
H01M C01Q H01O 109.5 . . ?
H01N C01Q H01O 109.5 . . ?
N01A C01S C02W 120.7(6) . . ?
N01A C01S C01U 120.2(5) . . ?
C02W C01S C01U 119.1(6) . . ?
C02W C01T C037 120.8(6) . . ?
C02W C01T H01T 119.6 . . ?
C037 C01T H01T 119.6 . . ?
N00Q C01U C03Q 120.2(6) . . ?
N00Q C01U C01S 119.8(5) . . ?
C03Q C01U C01S 120.0(5) . . ?
O010 C01V C02F 128.4(7) . . ?
O010 C01V C030 114.6(7) . . ?
C02F C01V C030 117.0(6) . . ?
F00L C01W F011 111.2(8) . . ?
F00L C01W F01F 106.2(8) . . ?
F011 C01W F01F 104.6(6) . . ?
F00L C01W C9 111.4(6) . . ?
F011 C01W C9 114.1(6) . . ?
F01F C01W C9 108.8(7) . . ?
O00A C01Z C021 127.8(6) . . ?
O00A C01Z C01I 113.8(5) . . ?
C021 C01Z C01I 118.3(5) . . ?
C01Z C021 C03F 122.2(6) . . ?
C01Z C021 H021 118.9 . . ?
C03F C021 H021 118.9 . . ?
C02T C022 C01N 110.1(5) . . ?
C02T C022 C016 109.8(5) . . ?
C01N C022 C016 108.6(6) . . ?
C02T C022 P004 114.6(5) . . ?
C01N C022 P004 106.6(4) . . ?
C016 C022 P004 106.8(4) . . ?
C026 C024 H02H 109.5 . . ?
C026 C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C026 C024 H02J 109.5 . . ?
H02H C024 H02J 109.5 . . ?
H02I C024 H02J 109.5 . . ?
C02X C026 C024 109.7(5) . . ?
C02X C026 C5 107.6(6) . . ?
C024 C026 C5 109.8(5) . . ?
C02X C026 P003 107.2(4) . . ?
C024 C026 P003 115.3(5) . . ?
C5 C026 P003 106.9(4) . . ?
F01B C028 F00Z 111.8(6) . . ?
F01B C028 F01L 105.3(6) . . ?
F00Z C028 F01L 104.7(6) . . ?
F01B C028 C029 111.2(5) . . ?
F00Z C028 C029 114.4(6) . . ?
F01L C028 C029 108.8(5) . . ?
O6 C029 C02Q 128.5(6) . . ?
O6 C029 C028 114.0(6) . . ?
C02Q C029 C028 117.5(5) . . ?
C01C C02A C01M 109.8(6) . . ?
C01C C02A C02L 108.8(5) . . ?
C01M C02A C02L 109.3(6) . . ?
C01C C02A P004 105.6(4) . . ?
C01M C02A P004 116.0(4) . . ?
C02L C02A P004 107.1(5) . . ?
C019 C02B C02I 121.4(6) . . ?
C019 C02B H02B 119.3 . . ?
C02I C02B H02B 119.3 . . ?
C01K C02C C00R 120.9(5) . . ?
C01K C02C H02K 119.5 . . ?
C00R C02C H02K 119.5 . . ?
N01A C02D C00V 120.1(6) . . ?
N01A C02D P004 109.2(4) . . ?
C00V C02D P004 130.7(4) . . ?
C02K C02E C02Z 110.3(5) . . ?
C02K C02E C02U 108.3(6) . . ?
C02Z C02E C02U 108.9(5) . . ?
C02K C02E P003 116.0(4) . . ?
C02Z C02E P003 107.8(5) . . ?
C02U C02E P003 105.2(4) . . ?
C01V C02F C01D 121.3(6) . . ?
C01V C02F H02L 107.0 . . ?
C01D C02F H02L 107.0 . . ?
C01V C02F H02M 107.0 . . ?
C01D C02F H02M 107.0 . . ?
H02L C02F H02M 106.7 . . ?
O3 C02I C02B 127.9(6) . . ?
O3 C02I C033 115.6(5) . . ?
C02B C02I C033 116.5(5) . . ?
F039 C02J F00Y 119.7(11) . . ?
F02T C02J F0AA 115.1(14) . . ?
F039 C02J F02S 102.6(9) . . ?
F00Y C02J F02S 102.3(9) . . ?
F02T C02J F1 101.6(10) . . ?
F0AA C02J F1 98.2(12) . . ?
F02T C02J C01D 117.9(7) . . ?
F039 C02J C01D 110.8(7) . . ?
F00Y C02J C01D 112.0(11) . . ?
F0AA C02J C01D 112.8(14) . . ?
F02S C02J C01D 108.0(7) . . ?
F1 C02J C01D 108.1(6) . . ?
C02E C02K H02N 109.5 . . ?
C02E C02K H02P 109.5 . . ?
H02N C02K H02P 109.5 . . ?
C02E C02K H02R 109.5 . . ?
H02N C02K H02R 109.5 . . ?
H02P C02K H02R 109.5 . . ?
C02A C02L H02A 109.5 . . ?
C02A C02L H02C 109.5 . . ?
H02A C02L H02C 109.5 . . ?
C02A C02L H02D 109.5 . . ?
H02A C02L H02D 109.5 . . ?
H02C C02L H02D 109.5 . . ?
C01H C02N C00X 121.3(6) . . ?
C01H C02N H02S 119.3 . . ?
C00X C02N H02S 119.3 . . ?
C032 C02O C036 121.6(6) . . ?
C032 C02O H02O 119.2 . . ?
C036 C02O H02O 119.2 . . ?
F02Z C02P F00T 121.9(11) . . ?
F00S C02P F03K 110.7(13) . . ?
F02Z C02P F03L 104.2(8) . . ?
F00T C02P F03L 100.0(9) . . ?
F00S C02P F02Y 97.3(11) . . ?
F03K C02P F02Y 96.1(11) . . ?
F00S C02P C019 120.3(11) . . ?
F02Z C02P C019 109.7(7) . . ?
F00T C02P C019 109.5(7) . . ?
F03K C02P C019 117.7(8) . . ?
F03L C02P C019 110.7(6) . . ?
F02Y C02P C019 109.6(7) . . ?
C9 C02Q C029 120.8(5) . . ?
C9 C02Q H02Q 119.6 . . ?
C029 C02Q H02Q 119.6 . . ?
C022 C02T H02E 109.5 . . ?
C022 C02T H02F 109.5 . . ?
H02E C02T H02F 109.5 . . ?
C022 C02T H02G 109.5 . . ?
H02E C02T H02G 109.5 . . ?
H02F C02T H02G 109.5 . . ?
C02E C02U H02T 109.5 . . ?
C02E C02U H02U 109.5 . . ?
H02T C02U H02U 109.5 . . ?
C02E C02U H02V 109.5 . . ?
H02T C02U H02V 109.5 . . ?
H02U C02U H02V 109.5 . . ?
C01T C02W C01S 119.9(6) . . ?
C01T C02W H02W 120.1 . . ?
C01S C02W H02W 120.1 . . ?
C026 C02X H02X 109.5 . . ?
C026 C02X H02Y 109.5 . . ?
H02X C02X H02Y 109.5 . . ?
C026 C02X H 109.5 . . ?
H02X C02X H 109.5 . . ?
H02Y C02X H 109.5 . . ?
C02E C02Z H02Z 109.5 . . ?
C02E C02Z HA 109.5 . . ?
H02Z C02Z HA 109.5 . . ?
C02E C02Z HB 109.5 . . ?
H02Z C02Z HB 109.5 . . ?
HA C02Z HB 109.5 . . ?
F02R C030 F01X 108.4(10) . . ?
F02R C030 F03I 113.5(9) . . ?
F01X C030 F03I 103.0(8) . . ?
F02R C030 C01V 109.4(8) . . ?
F01X C030 C01V 110.4(6) . . ?
F03I C030 C01V 111.9(7) . . ?
F023 C031 F02H 109.5(8) . . ?
F023 C031 F02V 103.3(6) . . ?
F02H C031 F02V 106.0(7) . . ?
F023 C031 C03F 112.8(6) . . ?
F02H C031 C03F 113.5(6) . . ?
F02V C031 C03F 111.0(6) . . ?
O7 C032 C02O 128.3(7) . . ?
O7 C032 C038 114.6(7) . . ?
C02O C032 C038 117.1(6) . . ?
F00B C033 F00O 107.5(6) . . ?
F00B C033 F00F 106.7(5) . . ?
F00O C033 F00F 106.9(6) . . ?
F00B C033 C02I 110.9(6) . . ?
F00O C033 C02I 111.5(5) . . ?
F00F C033 C02I 113.0(6) . . ?
P005 C035 H03J 109.5 . . ?
P005 C035 H03K 109.5 . . ?
H03J C035 H03K 109.5 . . ?
P005 C035 H03L 109.5 . . ?
H03J C035 H03L 109.5 . . ?
H03K C035 H03L 109.5 . . ?
O8 C036 C02O 128.6(7) . . ?
O8 C036 C03G 115.3(7) . . ?
C02O C036 C03G 116.1(6) . . ?
C03Q C037 C01T 121.5(6) . . ?
C03Q C037 H037 119.2 . . ?
C01T C037 H037 119.2 . . ?
F025 C038 F02M 107.6(9) . . ?
F025 C038 F01J 105.1(7) . . ?
F02M C038 F01J 102.7(9) . . ?
F025 C038 C032 114.3(8) . . ?
F02M C038 C032 113.6(6) . . ?
F01J C038 C032 112.5(8) . . ?
C03E C03A H03A 109.5 . . ?
C03E C03A H03B 109.5 . . ?
H03A C03A H03B 109.5 . . ?
C03E C03A H03C 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
F01R C03B F00N 106.2(8) . . ?
F01R C03B F018 108.2(6) . . ?
F00N C03B F018 104.5(6) . . ?
F01R C03B C01K 112.0(6) . . ?
F00N C03B C01K 112.3(5) . . ?
F018 C03B C01K 113.2(7) . . ?
N015 C03D C00P 120.3(5) . . ?
N015 C03D P005 108.4(4) . . ?
C00P C03D P005 130.9(4) . . ?
C03A C03E C01Q 111.6(6) . . ?
C03A C03E C03M 110.2(6) . . ?
C01Q C03E C03M 108.5(5) . . ?
C03A C03E P006 107.7(4) . . ?
C01Q C03E P006 115.0(5) . . ?
C03M C03E P006 103.5(4) . . ?
O012 C03F C021 128.5(6) . . ?
O012 C03F C031 113.1(5) . . ?
C021 C03F C031 118.5(6) . . ?
F0 C03G F01Q 118.1(17) . . ?
F03N C03G F01P 109.6(11) . . ?
F0 C03G F03O 98(2) . . ?
F01Q C03G F03O 97.9(15) . . ?
F03N C03G F027 109.3(11) . . ?
F01P C03G F027 95.5(9) . . ?
F0 C03G C036 118.5(14) . . ?
F03N C03G C036 120.7(10) . . ?
F01Q C03G C036 114.2(12) . . ?
F01P C03G C036 107.8(8) . . ?
F03O C03G C036 104.6(10) . . ?
F027 C03G C036 110.9(8) . . ?
F017 C03L F03C 106.1(8) . . ?
F017 C03L F02G 106.8(6) . . ?
F03C C03L F02G 107.9(8) . . ?
F017 C03L C00R 110.0(7) . . ?
F03C C03L C00R 111.5(6) . . ?
F02G C03L C00R 114.1(7) . . ?
C03E C03M H03D 109.5 . . ?
C03E C03M H03E 109.5 . . ?
H03D C03M H03E 109.5 . . ?
C03E C03M H03F 109.5 . . ?
H03D C03M H03F 109.5 . . ?
H03E C03M H03F 109.5 . . ?
C037 C03Q C01U 118.7(6) . . ?
C037 C03Q H03Q 120.7 . . ?
C01U C03Q H03Q 120.7 . . ?
P006 C03R H03G 109.5 . . ?
P006 C03R H03H 109.5 . . ?
H03G C03R H03H 109.5 . . ?
P006 C03R H03I 109.5 . . ?
H03G C03R H03I 109.5 . . ?
H03H C03R H03I 109.5 . . ?
C026 C5 H5A 109.5 . . ?
C026 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C026 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C6 110.2(5) . . ?
C8 C7 C13 110.5(5) . . ?
C6 C7 C13 109.1(5) . . ?
C8 C7 P005 108.2(4) . . ?
C6 C7 P005 105.8(4) . . ?
C13 C7 P005 112.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C02Q 128.9(6) . . ?
O5 C9 C01W 113.3(6) . . ?
C02Q C9 C01W 117.8(5) . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_EuhfaR-B3QPO
_database_code_depnum_ccdc_archive 'CCDC 1980043'
loop_
_audit_author_name
_audit_author_address
'Makoto Tsurui'
;Graduate School of Chemical Sciences and Engineering, Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H37 Eu F18 N2 O8 P2'
_chemical_formula_weight         1181.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   11.19040(10)
_cell_length_b                   20.5895(2)
_cell_length_c                   20.3663(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7900(10)
_cell_angle_gamma                90
_cell_volume                     4624.16(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.15
_cell_measurement_reflns_used    84700
_cell_measurement_theta_min      1.9730
_cell_measurement_theta_max      29.1530

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137245
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         29.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21731
_reflns_number_gt                20321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.828
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+1.5507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21731
_refine_ls_number_parameters     1451
_refine_ls_number_restraints     688
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Eu01 Eu 0.69698(2) 0.50894(2) 0.45322(2) 0.01584(6) Uani 1 1 d . . . . .
Eu02 Eu 0.20164(2) 0.49584(2) 0.95713(2) 0.01698(6) Uani 1 1 d . . . . .
P003 P 0.36303(9) 0.38750(6) 1.09499(5) 0.0199(2) Uani 1 1 d . . . . .
P004 P 0.86361(9) 0.61492(6) 0.58988(5) 0.0183(2) Uani 1 1 d . . . . .
P005 P 0.93431(9) 0.62387(5) 0.40845(5) 0.01961(19) Uani 1 1 d . . . . .
F006 F 1.1421(2) 0.42184(17) 0.52739(16) 0.0425(8) Uani 1 1 d . . . . .
P007 P 0.38146(9) 0.35917(5) 0.91379(5) 0.0230(2) Uani 1 1 d . . . . .
O008 O 0.7823(3) 0.5734(2) 0.54096(13) 0.0215(7) Uani 1 1 d . . . . .
O009 O 0.0318(3) 0.44524(17) 0.99688(15) 0.0246(7) Uani 1 1 d . . . . .
O00A O 0.5772(3) 0.57625(19) 0.36976(15) 0.0270(8) Uani 1 1 d . . . . .
F00B F 1.0166(3) 0.36571(19) 0.57183(16) 0.0456(9) Uani 1 1 d . . . . .
O00C O 0.8668(3) 0.44038(17) 0.49270(14) 0.0236(7) Uani 1 1 d . . . . .
F00D F -0.2765(3) 0.5793(2) 0.8387(2) 0.0787(14) Uani 1 1 d . . . . .
F00E F 1.0905(3) 0.32654(16) 0.48917(18) 0.0468(9) Uani 1 1 d . . . . .
O00F O 0.5223(3) 0.44874(18) 0.40268(14) 0.0235(7) Uani 1 1 d . . . . .
O00G O 0.7559(3) 0.45402(17) 0.35787(15) 0.0245(7) Uani 1 1 d . . . . .
F00H F -0.1349(3) 0.64806(19) 0.8508(2) 0.0526(9) Uani 1 1 d . . . . .
O00I O 0.8453(3) 0.57263(17) 0.41891(14) 0.0220(7) Uani 1 1 d . . . . .
O00J O 0.1424(3) 0.56357(17) 1.04267(15) 0.0257(7) Uani 1 1 d . . . . .
F00K F 0.6026(3) 0.67597(16) 0.99685(17) 0.0434(8) Uani 1 1 d . . . . .
O00L O 0.0266(3) 0.55765(18) 0.90699(15) 0.0243(7) Uani 1 1 d . . . . .
N00M N 0.5550(3) 0.31532(19) 1.10520(17) 0.0246(8) Uani 1 1 d . . . . .
F00N F 0.5229(3) 0.63875(19) 1.07812(16) 0.0476(9) Uani 1 1 d . . . . .
O00O O 0.5312(3) 0.55881(17) 0.49700(15) 0.0249(7) Uani 1 1 d . . . . .
F00P F 0.3050(4) 0.3988(3) 0.43528(18) 0.089(2) Uani 0.942(4) 1 d D . P A 1
C00Q C 0.6504(4) 0.2639(2) 1.0217(2) 0.0233(9) Uani 1 1 d . . . . .
N00R N 1.0875(3) 0.70530(19) 0.47255(18) 0.0227(8) Uani 1 1 d . . . . .
O00S O 0.3747(3) 0.56197(18) 0.99724(15) 0.0246(7) Uani 1 1 d . . . . .
C00T C -0.0756(4) 0.5400(2) 0.8788(2) 0.0237(9) Uani 1 1 d . . . . .
C00U C 0.8267(4) 0.1978(3) 1.0551(3) 0.0321(11) Uani 1 1 d . . . . .
H00U H 0.887612 0.170966 1.044673 0.039 Uiso 1 1 calc R U . . .
C00V C -0.1372(5) 0.4113(3) 1.0417(3) 0.0465(14) Uani 1 1 d D U . . .
C00W C 0.7688(4) 0.6784(2) 0.6203(2) 0.0252(10) Uani 1 1 d . . . . .
O00X O 0.6362(3) 0.43815(18) 0.53628(15) 0.0268(7) Uani 1 1 d . . . . .
F00Y F -0.2434(3) 0.4334(2) 1.0136(2) 0.0678(15) Uani 0.910(6) 1 d D . P B 1
O00Z O 0.3440(3) 0.42814(18) 0.92312(14) 0.0246(7) Uani 1 1 d . . . . .
O010 O 0.0853(3) 0.43143(18) 0.86994(15) 0.0242(7) Uani 1 1 d . . . . .
O011 O 0.2788(3) 0.42711(19) 1.04465(13) 0.0213(7) Uani 1 1 d . . . . .
O012 O 0.2639(3) 0.55177(18) 0.86297(15) 0.0264(7) Uani 1 1 d . . . . .
F013 F 0.2999(7) 0.6443(9) 0.3000(8) 0.070(4) Uani 0.77(4) 1 d D U P C 1
C014 C 0.9802(4) 0.6587(2) 0.5534(2) 0.0194(9) Uani 1 1 d . . . . .
C016 C 1.1437(4) 0.7258(2) 0.5895(2) 0.0224(10) Uani 1 1 d . . . . .
C017 C 0.6974(4) 0.7099(3) 0.5567(2) 0.0308(10) Uani 1 1 d . . . . .
H01A H 0.753026 0.729888 0.531829 0.046 Uiso 1 1 calc R U . . .
H01B H 0.643242 0.742138 0.568881 0.046 Uiso 1 1 calc R U . . .
H01C H 0.651504 0.677111 0.529864 0.046 Uiso 1 1 calc R U . . .
C019 C 0.7342(4) 0.2510(2) 1.1394(2) 0.0320(11) Uani 1 1 d . . . . .
H019 H 0.732508 0.260171 1.183984 0.038 Uiso 1 1 calc R U . . .
F01A F -0.1492(5) 0.4001(3) 1.1044(2) 0.088(2) Uani 0.910(6) 1 d D . P B 1
C01B C -0.0349(4) 0.4604(3) 1.0366(2) 0.0308(11) Uani 1 1 d . U . . .
C01C C 0.3818(4) 0.5274(3) 0.3505(2) 0.0287(12) Uani 1 1 d . . . . .
H01D H 0.300215 0.534826 0.334042 0.034 Uiso 1 1 calc R U . . .
F01D F 0.4671(9) 0.6500(6) 0.2615(4) 0.059(2) Uani 0.77(4) 1 d D U P C 1
C01E C 0.7424(4) 0.2227(3) 1.0049(3) 0.0304(11) Uani 1 1 d . . . . .
H01N H 0.745402 0.212926 0.960648 0.036 Uiso 1 1 calc R U . . .
N01G N 0.5685(3) 0.2907(2) 0.97225(18) 0.0243(8) Uani 1 1 d . . . . .
C01H C 1.0474(4) 0.3803(3) 0.5143(2) 0.0306(11) Uani 1 1 d . . . . .
C01I C 0.8381(4) 0.7319(3) 0.6639(2) 0.0351(12) Uani 1 1 d . . . . .
H01E H 0.892571 0.712337 0.699982 0.053 Uiso 1 1 calc R U . . .
H01F H 0.781442 0.759138 0.681490 0.053 Uiso 1 1 calc R U . . .
H01G H 0.883486 0.757626 0.637453 0.053 Uiso 1 1 calc R U . . .
F01J F 0.4551(11) 0.6916(4) 0.3574(5) 0.078(3) Uani 0.77(4) 1 d D U P C 1
C01K C 0.8229(4) 0.2118(3) 1.1222(3) 0.0335(12) Uani 1 1 d . . . . .
H01O H 0.881374 0.194335 1.155410 0.040 Uiso 1 1 calc R U . . .
F01L F 0.6467(2) 0.58027(16) 1.03377(16) 0.0429(8) Uani 1 1 d . . . . .
F01M F 0.3596(3) 0.3582(2) 0.3494(2) 0.0472(10) Uani 0.942(4) 1 d D . P A 1
C01N C 0.4528(4) 0.4432(2) 1.1559(2) 0.0276(11) Uani 1 1 d . . . . .
C01O C 0.8539(4) 0.4280(3) 0.3498(2) 0.0272(10) Uani 1 1 d . U . . .
F01Q F -0.0013(3) 0.3542(2) 0.7654(2) 0.0841(15) Uani 1 1 d . . . . .
C01R C 0.9958(5) 0.5941(3) 0.7214(2) 0.0330(12) Uani 1 1 d . . . . .
H01H H 1.046769 0.630024 0.714386 0.049 Uiso 1 1 calc R U . . .
H01I H 1.041586 0.563472 0.751189 0.049 Uiso 1 1 calc R U . . .
H01J H 0.928361 0.609513 0.740533 0.049 Uiso 1 1 calc R U . . .
C01S C 1.0003(4) 0.6664(2) 0.48562(19) 0.0191(8) Uani 1 1 d . . . . .
C01T C 1.0547(4) 0.5325(3) 0.6254(2) 0.0342(12) Uani 1 1 d . . . . .
H01K H 1.026599 0.518454 0.580492 0.051 Uiso 1 1 calc R U . . .
H01L H 1.088186 0.496229 0.651882 0.051 Uiso 1 1 calc R U . . .
H01M H 1.116044 0.565189 0.625552 0.051 Uiso 1 1 calc R U . . .
C01V C 0.5494(5) 0.4369(3) 0.5671(2) 0.0360(11) Uani 1 1 d . U . . .
C01X C 0.8683(4) 0.4217(3) 0.2761(2) 0.0359(9) Uani 1 1 d D U . . .
C01Y C -0.0699(5) 0.3676(3) 0.8115(3) 0.0431(13) Uani 1 1 d . . . . .
C01Z C -0.0285(5) 0.5153(3) 1.0770(3) 0.0481(14) Uani 1 1 d . . . . .
H01Z H -0.084692 0.520355 1.105429 0.058 Uiso 1 1 calc R U . . .
C020 C 0.3573(4) 0.5810(3) 0.8552(2) 0.0280(11) Uani 1 1 d . U . . .
C021 C 0.5574(4) 0.4689(3) 1.1235(2) 0.0308(11) Uani 1 1 d . . . . .
H02I H 0.620090 0.436716 1.126826 0.046 Uiso 1 1 calc R U . . .
H02J H 0.589361 0.507795 1.145970 0.046 Uiso 1 1 calc R U . . .
H02K H 0.528132 0.478458 1.077430 0.046 Uiso 1 1 calc R U . . .
N022 N 1.0521(3) 0.6879(2) 0.60290(17) 0.0227(8) Uani 1 1 d . . . . .
C023 C 0.4499(4) 0.5934(2) 0.9714(2) 0.0230(9) Uani 1 1 d . . . . .
F024 F -0.1819(3) 0.37020(18) 0.77892(18) 0.0589(10) Uani 1 1 d . . . . .
C025 C 0.1854(4) 0.3630(3) 1.1695(3) 0.0350(13) Uani 1 1 d . . . . .
H02L H 0.231478 0.382066 1.208838 0.052 Uiso 1 1 calc R U . . .
H02M H 0.127102 0.333240 1.181924 0.052 Uiso 1 1 calc R U . . .
H02N H 0.144065 0.396562 1.141764 0.052 Uiso 1 1 calc R U . . .
C026 C 0.4828(4) 0.3291(2) 0.9886(2) 0.0210(9) Uani 1 1 d . . . . .
C027 C 0.7696(5) 0.7216(2) 0.3767(2) 0.0393(11) Uani 1 1 d . . . . .
H02A H 0.715000 0.692167 0.393142 0.059 Uiso 1 1 calc R U . . .
H02B H 0.724711 0.749162 0.343282 0.059 Uiso 1 1 calc R U . . .
H02C H 0.810335 0.747655 0.412709 0.059 Uiso 1 1 calc R U . . .
C028 C 0.9441(4) 0.4110(2) 0.4654(2) 0.0244(10) Uani 1 1 d . . . . .
C02A C 1.2512(4) 0.7788(3) 0.5096(2) 0.0298(11) Uani 1 1 d . . . . .
H02D H 1.260685 0.787516 0.465998 0.036 Uiso 1 1 calc R U . . .
C02B C 0.9488(4) 0.5608(2) 0.6544(2) 0.0236(10) Uani 1 1 d . . . . .
C02C C 0.4619(4) 0.5423(3) 0.5356(2) 0.0312(10) Uani 1 1 d . U . . .
C02D C 0.4650(4) 0.5771(3) 0.3486(2) 0.0297(11) Uani 1 1 d . U . . .
C02F C 0.4496(4) 0.6043(3) 0.9040(2) 0.0271(10) Uani 1 1 d . . . . .
H02O H 0.512775 0.627820 0.891218 0.032 Uiso 1 1 calc R U . . .
C02G C 0.9475(4) 0.4059(3) 0.3982(2) 0.0308(11) Uani 1 1 d . . . . .
H02G H 1.014971 0.386915 0.384872 0.037 Uiso 1 1 calc R U . . .
F02H F -0.1890(4) 0.6096(2) 0.93672(17) 0.0720(13) Uani 1 1 d . . . . .
F02I F -0.0562(5) 0.3192(2) 0.8519(2) 0.100(2) Uani 1 1 d . . . . .
C02J C 0.8623(4) 0.5047(3) 0.6644(2) 0.0353(11) Uani 1 1 d . . . . .
H02E H 0.793040 0.521736 0.680691 0.053 Uiso 1 1 calc R U . . .
H02F H 0.903865 0.474305 0.696025 0.053 Uiso 1 1 calc R U . . .
H02H H 0.836154 0.483142 0.622609 0.053 Uiso 1 1 calc R U . . .
C02K C 0.3685(4) 0.5011(3) 1.1656(2) 0.0347(11) Uani 1 1 d . . . . .
H02P H 0.346386 0.523825 1.124121 0.052 Uiso 1 1 calc R U . . .
H02Q H 0.410255 0.530206 1.198553 0.052 Uiso 1 1 calc R U . . .
H02R H 0.296638 0.485115 1.180036 0.052 Uiso 1 1 calc R U . . .
F02L F 0.2177(3) 0.4267(2) 0.3368(2) 0.0638(12) Uani 0.942(4) 1 d D . P A 1
C02M C -0.0254(4) 0.4309(2) 0.8472(2) 0.0236(9) Uani 1 1 d . . . . .
C02O C -0.1717(4) 0.5928(3) 0.8769(2) 0.0352(12) Uani 1 1 d . . . . .
F02P F 0.5224(5) 0.3224(2) 0.5627(3) 0.0612(14) Uani 0.801(8) 1 d D . P D 1
C02Q C -0.1103(4) 0.4799(2) 0.8503(2) 0.0275(11) Uani 1 1 d . . . . .
H02S H -0.191466 0.472355 0.833062 0.033 Uiso 1 1 calc R U . . .
C02R C 0.4739(4) 0.3402(2) 1.0571(2) 0.0207(9) Uani 1 1 d . . . . .
C02S C 0.6454(4) 0.2772(2) 1.0890(2) 0.0236(10) Uani 1 1 d . . . . .
C02T C 0.0583(5) 0.5624(3) 1.0760(2) 0.0354(11) Uani 1 1 d . U . . .
C02U C 0.5569(4) 0.6216(3) 1.0209(3) 0.0321(11) Uani 1 1 d . . . . .
C02V C 1.3138(4) 0.7948(3) 0.6274(3) 0.0320(11) Uani 1 1 d . . . . .
H02V H 1.367432 0.813974 0.661858 0.038 Uiso 1 1 calc R U . . .
C02W C 0.5030(5) 0.4133(3) 1.2236(2) 0.0337(12) Uani 1 1 d . . . . .
H02T H 0.437075 0.399191 1.244733 0.051 Uiso 1 1 calc R U . . .
H02U H 0.550215 0.445107 1.251123 0.051 Uiso 1 1 calc R U . . .
H02W H 0.553323 0.376762 1.217528 0.051 Uiso 1 1 calc R U . . .
C02X C 0.3225(4) 0.4125(3) 0.3754(2) 0.0354(12) Uani 1 1 d D U . . .
C02Y C 0.1938(4) 0.2921(3) 1.0716(2) 0.0344(11) Uani 1 1 d . . . . .
H02X H 0.150483 0.323915 1.042325 0.052 Uiso 1 1 calc R U . . .
H02Y H 0.137117 0.263577 1.087463 0.052 Uiso 1 1 calc R U . . .
H H 0.245351 0.267308 1.047812 0.052 Uiso 1 1 calc R U . . .
C02Z C 1.2243(4) 0.7554(2) 0.6423(2) 0.0287(11) Uani 1 1 d . . . . .
H02Z H 1.216232 0.748019 0.686369 0.034 Uiso 1 1 calc R U . . .
F030 F -0.1203(6) 0.3557(3) 1.0147(5) 0.131(4) Uani 0.910(6) 1 d D . P B 1
C031 C 1.0634(4) 0.5882(2) 0.3812(2) 0.0336(10) Uani 1 1 d . . . . .
H03A H 1.098194 0.555950 0.412829 0.050 Uiso 1 1 calc R U . . .
H03B H 1.122467 0.621295 0.377837 0.050 Uiso 1 1 calc R U . . .
H03C H 1.038690 0.568272 0.338482 0.050 Uiso 1 1 calc R U . . .
C032 C 0.0566(7) 0.6213(4) 1.1207(4) 0.0688(14) Uani 1 1 d . U . . .
C033 C 1.1589(4) 0.7366(2) 0.5225(2) 0.0229(9) Uani 1 1 d . . . . .
C034 C 0.3714(4) 0.5950(3) 0.7827(2) 0.0365(9) Uani 1 1 d . U . . .
C035 C 0.4840(6) 0.2877(3) 0.8179(3) 0.0519(16) Uani 1 1 d . . . . .
H03M H 0.548125 0.269400 0.849883 0.078 Uiso 1 1 calc R U . . .
H03N H 0.509091 0.290037 0.775222 0.078 Uiso 1 1 calc R U . . .
H03O H 0.413153 0.260758 0.814740 0.078 Uiso 1 1 calc R U . . .
C036 C 0.4625(5) 0.4844(3) 0.5706(3) 0.0446(14) Uani 1 1 d . . . . .
H036 H 0.403404 0.477171 0.596787 0.054 Uiso 1 1 calc R U . . .
F037 F 0.4489(10) 0.3703(6) 0.6372(6) 0.127(4) Uani 0.801(8) 1 d D . P D 1
C039 C 1.3267(4) 0.8070(3) 0.5615(3) 0.0311(11) Uani 1 1 d . . . . .
H039 H 1.387726 0.834743 0.552880 0.037 Uiso 1 1 calc R U . . .
F03A F 0.6430(8) 0.3579(4) 0.6444(4) 0.118(3) Uani 0.801(8) 1 d D . P D 1
C03B C 0.5376(6) 0.3733(3) 0.6050(3) 0.0573(12) Uani 1 1 d D U . . .
C03C C 0.6803(5) 0.6438(3) 0.6587(3) 0.0367(13) Uani 1 1 d . . . . .
H03D H 0.645393 0.606945 0.633621 0.055 Uiso 1 1 calc R U . . .
H03E H 0.617068 0.673297 0.665472 0.055 Uiso 1 1 calc R U . . .
H03F H 0.723191 0.629506 0.701141 0.055 Uiso 1 1 calc R U . . .
C03D C 0.3432(5) 0.2751(3) 1.1758(3) 0.0388(13) Uani 1 1 d . . . . .
H03P H 0.394290 0.251413 1.150836 0.058 Uiso 1 1 calc R U . . .
H03Q H 0.288012 0.245699 1.191702 0.058 Uiso 1 1 calc R U . . .
H03R H 0.392411 0.296108 1.212968 0.058 Uiso 1 1 calc R U . . .
C03F C 0.9545(5) 0.7293(3) 0.3223(3) 0.0485(14) Uani 1 1 d . . . . .
H03G H 0.995632 0.753906 0.359430 0.073 Uiso 1 1 calc R U . . .
H03H H 0.912468 0.758315 0.289391 0.073 Uiso 1 1 calc R U . . .
H03I H 1.012560 0.704429 0.303228 0.073 Uiso 1 1 calc R U . . .
C03G C 0.4182(4) 0.4669(3) 0.3764(2) 0.0248(10) Uani 1 1 d . U . . .
C03J C 0.3590(5) 0.3879(3) 0.7848(2) 0.0466(13) Uani 1 1 d . . . . .
H03S H 0.291781 0.358806 0.772850 0.070 Uiso 1 1 calc R U . . .
H03T H 0.395713 0.396424 0.746341 0.070 Uiso 1 1 calc R U . . .
H03U H 0.330804 0.427925 0.800905 0.070 Uiso 1 1 calc R U . . .
C03K C 0.4543(4) 0.3563(2) 0.8403(2) 0.0343(9) Uani 1 1 d . . . . .
C03L C 0.7989(5) 0.6427(2) 0.2871(2) 0.0383(11) Uani 1 1 d . . . . .
H03J H 0.858019 0.617821 0.268897 0.057 Uiso 1 1 calc R U . . .
H03K H 0.757440 0.671300 0.253485 0.057 Uiso 1 1 calc R U . . .
H03L H 0.741432 0.613952 0.301876 0.057 Uiso 1 1 calc R U . . .
C03M C 0.4197(5) 0.6419(3) 0.3165(3) 0.0442(13) Uani 1 1 d D U . . .
C03O C 0.2559(4) 0.3029(2) 0.9010(2) 0.0385(11) Uani 1 1 d . . . . .
H03V H 0.205681 0.310058 0.934071 0.058 Uiso 1 1 calc R U . . .
H03W H 0.286363 0.259175 0.904591 0.058 Uiso 1 1 calc R U . . .
H03X H 0.209012 0.309383 0.857433 0.058 Uiso 1 1 calc R U . . .
C03Q C 0.8627(4) 0.6830(2) 0.34636(19) 0.0306(9) Uani 1 1 d . . . . .
C03S C 0.5682(5) 0.3986(3) 0.8540(3) 0.0475(13) Uani 1 1 d . . . . .
H03Y H 0.548553 0.439810 0.871533 0.071 Uiso 1 1 calc R U . . .
HA H 0.598788 0.405337 0.813214 0.071 Uiso 1 1 calc R U . . .
HB H 0.628825 0.377319 0.885720 0.071 Uiso 1 1 calc R U . . .
C03T C 0.2714(4) 0.3263(3) 1.1309(2) 0.0290(10) Uani 1 1 d . . . . .
C03U C 0.3638(5) 0.5916(4) 0.5436(3) 0.0452(12) Uani 1 1 d . U . . .
F1 F 0.7939(11) 0.3754(5) 0.2464(7) 0.056(2) Uani 0.644(18) 1 d D U P E 1
F7 F 0.8254(10) 0.4763(3) 0.2403(3) 0.0541(19) Uani 0.644(18) 1 d D U P E 1
F8 F 0.9774(5) 0.4163(9) 0.2650(4) 0.086(3) Uani 0.644(18) 1 d D U P E 1
F5 F 0.3964(10) 0.6490(4) 0.5332(8) 0.075(5) Uani 0.533(17) 1 d . U P F 1
F6 F 0.2628(12) 0.5754(9) 0.5197(10) 0.089(5) Uani 0.533(17) 1 d . U P F 1
F0AA F 0.0430(17) 0.6021(7) 1.1848(6) 0.099(4) Uani 0.410(13) 1 d . U P G 1
F9 F 0.3541(7) 0.5953(6) 0.6127(3) 0.055(2) Uani 0.533(17) 1 d . U P F 1
F1AA F -0.0118(18) 0.6666(9) 1.0977(10) 0.122(5) Uani 0.410(13) 1 d . U P G 1
F16 F 0.1740(12) 0.6495(6) 1.1395(6) 0.068(3) Uani 0.410(13) 1 d . U P G 1
F2A F 0.3132(15) 0.6410(7) 0.7537(8) 0.080(4) Uani 0.425(10) 1 d . U P H 2
F10A F 0.4753(7) 0.5954(11) 0.7676(5) 0.086(4) Uani 0.425(10) 1 d . U P H 2
F12A F 0.3084(10) 0.5458(5) 0.7383(3) 0.061(3) Uani 0.425(10) 1 d . U P H 2
F6A F 0.3460(8) 0.6357(5) 0.4854(7) 0.056(3) Uani 0.467(17) 1 d . U P F 2
F5A F 0.3813(10) 0.6294(7) 0.5889(8) 0.080(5) Uani 0.467(17) 1 d . U P F 2
F9A F 0.2471(15) 0.5654(11) 0.5250(10) 0.059(3) Uani 0.467(17) 1 d . U P F 2
F2B F 0.2739(6) 0.6213(7) 0.7515(5) 0.076(3) Uani 0.575(10) 1 d . . P H 1
F12B F 0.4187(13) 0.5474(4) 0.7587(4) 0.100(4) Uani 0.575(10) 1 d . . P H 1
F10B F 0.4504(8) 0.6459(4) 0.7795(3) 0.064(2) Uani 0.575(10) 1 d . . P H 1
F0AB F 0.1477(13) 0.6303(8) 1.1596(8) 0.148(5) Uani 0.590(13) 1 d . U P G 2
F1AB F -0.0441(11) 0.6256(5) 1.1473(6) 0.096(4) Uani 0.590(13) 1 d . U P G 2
F16A F 0.0354(13) 0.6759(5) 1.0801(6) 0.106(3) Uani 0.590(13) 1 d . U P G 2
F7A F 0.898(2) 0.4724(6) 0.2540(7) 0.065(4) Uani 0.356(18) 1 d D U P E 2
F8A F 0.9629(12) 0.3767(8) 0.2745(6) 0.054(3) Uani 0.356(18) 1 d D U P E 2
F1A F 0.7802(15) 0.3942(10) 0.2398(11) 0.052(4) Uani 0.356(18) 1 d D U P E 2
F0 F -0.166(4) 0.379(2) 0.9872(16) 0.051(7) Uani 0.090(6) 1 d D U P B 2
F00Z F -0.213(3) 0.4316(17) 1.078(2) 0.060(6) Uani 0.090(6) 1 d D U P B 2
F01B F -0.099(3) 0.3630(17) 1.084(2) 0.049(5) Uani 0.090(6) 1 d D U P B 2
F03B F 0.422(2) 0.3689(15) 0.6226(13) 0.045(3) Uani 0.199(8) 1 d D U P D 2
F2 F 0.619(2) 0.3364(11) 0.6100(13) 0.078(5) Uani 0.199(8) 1 d D U P D 2
F02Q F 0.5851(16) 0.3929(9) 0.6726(8) 0.053(3) Uani 0.199(8) 1 d D U P D 2
F02M F 0.222(3) 0.4417(18) 0.391(2) 0.036(4) Uani 0.058(4) 1 d D U P A 2
F00Q F 0.353(3) 0.3566(14) 0.394(2) 0.036(3) Uani 0.058(4) 1 d D U P A 2
F01N F 0.283(4) 0.382(2) 0.3212(16) 0.036(3) Uani 0.058(4) 1 d D U P A 2
F01K F 0.396(7) 0.681(2) 0.3620(12) 0.097(13) Uani 0.23(4) 1 d D U P C 2
F01E F 0.481(2) 0.672(2) 0.281(3) 0.074(10) Uani 0.23(4) 1 d D U P C 2
F3 F 0.308(2) 0.643(3) 0.282(3) 0.064(10) Uani 0.23(4) 1 d D U P C 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
Eu01 O008 2.299(3) . ?
Eu01 O00I 2.314(3) . ?
Eu01 O00C 2.394(3) . ?
Eu01 O00F 2.394(3) . ?
Eu01 O00A 2.415(3) . ?
Eu01 O00X 2.417(3) . ?
Eu01 O00O 2.420(3) . ?
Eu01 O00G 2.433(3) . ?
Eu02 O00Z 2.310(3) . ?
Eu02 O011 2.324(3) . ?
Eu02 O00S 2.395(3) . ?
Eu02 O00J 2.411(3) . ?
Eu02 O00L 2.412(3) . ?
Eu02 O010 2.413(3) . ?
Eu02 O009 2.425(3) . ?
Eu02 O012 2.438(3) . ?
P003 O011 1.508(3) . ?
P003 C02R 1.847(5) . ?
P003 C03T 1.852(5) . ?
P003 C01N 1.855(5) . ?
P004 O008 1.498(3) . ?
P004 C014 1.843(5) . ?
P004 C00W 1.855(5) . ?
P004 C02B 1.858(4) . ?
P005 O00I 1.491(3) . ?
P005 C031 1.790(4) . ?
P005 C03Q 1.838(4) . ?
P005 C01S 1.841(4) . ?
F006 C01H 1.353(6) . ?
P007 O00Z 1.502(4) . ?
P007 C03O 1.806(5) . ?
P007 C03K 1.822(4) . ?
P007 C026 1.846(4) . ?
O009 C01B 1.231(6) . ?
O00A C02D 1.256(5) . ?
F00B C01H 1.312(6) . ?
O00C C028 1.259(5) . ?
F00D C02O 1.322(6) . ?
F00E C01H 1.343(6) . ?
O00F C03G 1.253(5) . ?
O00G C01O 1.256(6) . ?
F00H C02O 1.350(7) . ?
O00J C02T 1.250(6) . ?
F00K C02U 1.356(6) . ?
O00L C00T 1.244(5) . ?
N00M C02R 1.320(6) . ?
N00M C02S 1.365(6) . ?
F00N C02U 1.334(6) . ?
O00O C02C 1.242(6) . ?
F00P C02X 1.299(6) . ?
C00Q N01G 1.359(6) . ?
C00Q C02S 1.407(6) . ?
C00Q C01E 1.419(7) . ?
N00R C01S 1.324(6) . ?
N00R C033 1.346(6) . ?
O00S C023 1.246(5) . ?
C00T C02Q 1.393(7) . ?
C00T C02O 1.525(7) . ?
C00U C01E 1.368(7) . ?
C00U C01K 1.404(7) . ?
C00U H00U 0.9300 . ?
C00V F00Z 1.28(2) . ?
C00V F0 1.29(3) . ?
C00V F030 1.298(8) . ?
C00V F00Y 1.309(7) . ?
C00V F01A 1.327(7) . ?
C00V F01B 1.33(2) . ?
C00V C01B 1.543(8) . ?
C00W C03C 1.538(7) . ?
C00W C01I 1.540(7) . ?
C00W C017 1.543(6) . ?
O00X C01V 1.243(6) . ?
O010 C02M 1.246(5) . ?
O012 C020 1.239(6) . ?
F013 C03M 1.326(9) . ?
C014 N022 1.323(6) . ?
C014 C01S 1.444(6) . ?
C016 N022 1.351(6) . ?
C016 C02Z 1.418(6) . ?
C016 C033 1.422(6) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C019 C01K 1.370(7) . ?
C019 C02S 1.409(6) . ?
C019 H019 0.9300 . ?
C01B C01Z 1.393(8) . ?
C01C C03G 1.388(7) . ?
C01C C02D 1.388(7) . ?
C01C H01D 0.9300 . ?
F01D C03M 1.330(9) . ?
C01E H01N 0.9300 . ?
N01G C026 1.328(6) . ?
C01H C028 1.527(6) . ?
C01I H01E 0.9600 . ?
C01I H01F 0.9600 . ?
C01I H01G 0.9600 . ?
F01J C03M 1.335(9) . ?
C01K H01O 0.9300 . ?
F01L C02U 1.309(6) . ?
F01M C02X 1.333(7) . ?
C01N C02W 1.527(6) . ?
C01N C021 1.533(7) . ?
C01N C02K 1.554(7) . ?
C01O C02G 1.388(7) . ?
C01O C01X 1.542(6) . ?
F01Q C01Y 1.339(7) . ?
C01R C02B 1.538(6) . ?
C01R H01H 0.9600 . ?
C01R H01I 0.9600 . ?
C01R H01J 0.9600 . ?
C01T C02B 1.527(6) . ?
C01T H01K 0.9600 . ?
C01T H01L 0.9600 . ?
C01T H01M 0.9600 . ?
C01V C036 1.389(8) . ?
C01V C03B 1.538(8) . ?
C01X F7A 1.206(11) . ?
C01X F1A 1.262(14) . ?
C01X F8 1.284(7) . ?
C01X F1 1.340(9) . ?
C01X F7 1.381(8) . ?
C01X F8A 1.412(11) . ?
C01Y F02I 1.286(7) . ?
C01Y F024 1.315(6) . ?
C01Y C02M 1.534(7) . ?
C01Z C02T 1.375(8) . ?
C01Z H01Z 0.9300 . ?
C020 C02F 1.391(7) . ?
C020 C034 1.540(6) . ?
C021 H02I 0.9600 . ?
C021 H02J 0.9600 . ?
C021 H02K 0.9600 . ?
C023 C02F 1.391(6) . ?
C023 C02U 1.541(6) . ?
C025 C03T 1.540(7) . ?
C025 H02L 0.9600 . ?
C025 H02M 0.9600 . ?
C025 H02N 0.9600 . ?
C026 C02R 1.433(6) . ?
C027 C03Q 1.521(7) . ?
C027 H02A 0.9600 . ?
C027 H02B 0.9600 . ?
C027 H02C 0.9600 . ?
C028 C02G 1.381(7) . ?
C02A C039 1.365(7) . ?
C02A C033 1.409(7) . ?
C02A H02D 0.9300 . ?
C02B C02J 1.542(7) . ?
C02C C036 1.389(8) . ?
C02C C03U 1.523(8) . ?
C02D C03M 1.534(8) . ?
C02F H02O 0.9300 . ?
C02G H02G 0.9300 . ?
F02H C02O 1.312(6) . ?
C02J H02E 0.9600 . ?
C02J H02F 0.9600 . ?
C02J H02H 0.9600 . ?
C02K H02P 0.9600 . ?
C02K H02Q 0.9600 . ?
C02K H02R 0.9600 . ?
F02L C02X 1.329(6) . ?
C02M C02Q 1.395(7) . ?
F02P C03B 1.348(7) . ?
C02Q H02S 0.9300 . ?
C02T C032 1.519(8) . ?
C02V C02Z 1.363(7) . ?
C02V C039 1.396(7) . ?
C02V H02V 0.9300 . ?
C02W H02T 0.9600 . ?
C02W H02U 0.9600 . ?
C02W H02W 0.9600 . ?
C02X F00Q 1.24(3) . ?
C02X F01N 1.28(2) . ?
C02X F02M 1.35(2) . ?
C02X C03G 1.546(7) . ?
C02Y C03T 1.534(7) . ?
C02Y H02X 0.9600 . ?
C02Y H02Y 0.9600 . ?
C02Y H 0.9600 . ?
C02Z H02Z 0.9300 . ?
C031 H03A 0.9600 . ?
C031 H03B 0.9600 . ?
C031 H03C 0.9600 . ?
C032 F0AB 1.194(14) . ?
C032 F1AA 1.248(18) . ?
C032 F1AB 1.334(10) . ?
C032 F16A 1.393(13) . ?
C032 F0AA 1.396(13) . ?
C032 F16 1.427(14) . ?
C034 F2A 1.240(13) . ?
C034 F12B 1.251(8) . ?
C034 F10A 1.252(9) . ?
C034 F2B 1.285(9) . ?
C034 F10B 1.380(8) . ?
C034 F12A 1.456(10) . ?
C035 C03K 1.539(7) . ?
C035 H03M 0.9600 . ?
C035 H03N 0.9600 . ?
C035 H03O 0.9600 . ?
C036 H036 0.9300 . ?
F037 C03B 1.282(10) . ?
C039 H039 0.9300 . ?
F03A C03B 1.347(10) . ?
C03B F2 1.18(2) . ?
C03B F03B 1.41(2) . ?
C03B F02Q 1.447(16) . ?
C03C H03D 0.9600 . ?
C03C H03E 0.9600 . ?
C03C H03F 0.9600 . ?
C03D C03T 1.531(7) . ?
C03D H03P 0.9600 . ?
C03D H03Q 0.9600 . ?
C03D H03R 0.9600 . ?
C03F C03Q 1.540(6) . ?
C03F H03G 0.9600 . ?
C03F H03H 0.9600 . ?
C03F H03I 0.9600 . ?
C03J C03K 1.559(6) . ?
C03J H03S 0.9600 . ?
C03J H03T 0.9600 . ?
C03J H03U 0.9600 . ?
C03K C03S 1.530(7) . ?
C03L C03Q 1.536(6) . ?
C03L H03J 0.9600 . ?
C03L H03K 0.9600 . ?
C03L H03L 0.9600 . ?
C03M F01E 1.24(2) . ?
C03M F01K 1.28(2) . ?
C03M F3 1.32(2) . ?
C03O H03V 0.9600 . ?
C03O H03W 0.9600 . ?
C03O H03X 0.9600 . ?
C03S H03Y 0.9600 . ?
C03S HA 0.9600 . ?
C03S HB 0.9600 . ?
C03U F5A 1.197(11) . ?
C03U F6 1.199(14) . ?
C03U F5 1.266(10) . ?
C03U F9A 1.405(17) . ?
C03U F9 1.431(9) . ?
C03U F6A 1.479(12) . ?
F00Q F01N 1.64(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
O008 Eu01 O00I 71.54(10) . . ?
O008 Eu01 O00C 83.02(12) . . ?
O00I Eu01 O00C 82.33(11) . . ?
O008 Eu01 O00F 146.48(10) . . ?
O00I Eu01 O00F 137.61(10) . . ?
O00C Eu01 O00F 112.49(13) . . ?
O008 Eu01 O00A 108.86(14) . . ?
O00I Eu01 O00A 78.65(11) . . ?
O00C Eu01 O00A 152.72(11) . . ?
O00F Eu01 O00A 71.31(12) . . ?
O008 Eu01 O00X 86.17(11) . . ?
O00I Eu01 O00X 148.73(10) . . ?
O00C Eu01 O00X 73.21(11) . . ?
O00F Eu01 O00X 71.47(10) . . ?
O00A Eu01 O00X 130.54(11) . . ?
O008 Eu01 O00O 73.24(10) . . ?
O00I Eu01 O00O 120.33(12) . . ?
O00C Eu01 O00O 137.82(10) . . ?
O00F Eu01 O00O 75.94(11) . . ?
O00A Eu01 O00O 69.34(11) . . ?
O00X Eu01 O00O 70.92(12) . . ?
O008 Eu01 O00G 139.08(10) . . ?
O00I Eu01 O00G 73.55(11) . . ?
O00C Eu01 O00G 71.74(10) . . ?
O00F Eu01 O00G 74.25(10) . . ?
O00A Eu01 O00G 84.17(11) . . ?
O00X Eu01 O00G 115.16(12) . . ?
O00O Eu01 O00G 145.11(10) . . ?
O00Z Eu02 O011 71.17(10) . . ?
O00Z Eu02 O00S 83.48(12) . . ?
O011 Eu02 O00S 84.89(12) . . ?
O00Z Eu02 O00J 148.67(10) . . ?
O011 Eu02 O00J 84.84(11) . . ?
O00S Eu02 O00J 74.36(11) . . ?
O00Z Eu02 O00L 138.00(10) . . ?
O011 Eu02 O00L 144.59(11) . . ?
O00S Eu02 O00L 113.31(14) . . ?
O00J Eu02 O00L 72.38(11) . . ?
O00Z Eu02 O010 76.18(11) . . ?
O011 Eu02 O010 108.27(13) . . ?
O00S Eu02 O010 150.18(11) . . ?
O00J Eu02 O010 132.02(10) . . ?
O00L Eu02 O010 71.38(11) . . ?
O00Z Eu02 O009 117.44(12) . . ?
O011 Eu02 O009 72.10(10) . . ?
O00S Eu02 O009 139.91(10) . . ?
O00J Eu02 O009 71.32(11) . . ?
O00L Eu02 O009 75.04(11) . . ?
O010 Eu02 O009 69.75(11) . . ?
O00Z Eu02 O012 75.24(11) . . ?
O011 Eu02 O012 140.55(10) . . ?
O00S Eu02 O012 71.16(11) . . ?
O00J Eu02 O012 116.46(13) . . ?
O00L Eu02 O012 74.80(10) . . ?
O010 Eu02 O012 82.60(11) . . ?
O009 Eu02 O012 144.17(10) . . ?
O011 P003 C02R 112.81(18) . . ?
O011 P003 C03T 108.2(2) . . ?
C02R P003 C03T 105.2(2) . . ?
O011 P003 C01N 109.0(2) . . ?
C02R P003 C01N 106.3(2) . . ?
C03T P003 C01N 115.4(2) . . ?
O008 P004 C014 113.75(18) . . ?
O008 P004 C00W 107.86(19) . . ?
C014 P004 C00W 105.9(2) . . ?
O008 P004 C02B 108.0(2) . . ?
C014 P004 C02B 105.4(2) . . ?
C00W P004 C02B 116.1(2) . . ?
O00I P005 C031 110.4(2) . . ?
O00I P005 C03Q 110.07(18) . . ?
C031 P005 C03Q 109.8(2) . . ?
O00I P005 C01S 113.28(18) . . ?
C031 P005 C01S 103.4(2) . . ?
C03Q P005 C01S 109.69(19) . . ?
O00Z P007 C03O 113.5(2) . . ?
O00Z P007 C03K 107.91(19) . . ?
C03O P007 C03K 107.8(2) . . ?
O00Z P007 C026 110.99(18) . . ?
C03O P007 C026 104.9(2) . . ?
C03K P007 C026 111.7(2) . . ?
P004 O008 Eu01 166.29(18) . . ?
C01B O009 Eu02 135.1(3) . . ?
C02D O00A Eu01 130.7(3) . . ?
C028 O00C Eu01 134.5(3) . . ?
C03G O00F Eu01 131.4(3) . . ?
C01O O00G Eu01 131.6(3) . . ?
P005 O00I Eu01 167.1(2) . . ?
C02T O00J Eu02 134.9(3) . . ?
C00T O00L Eu02 131.1(3) . . ?
C02R N00M C02S 119.2(4) . . ?
C02C O00O Eu01 135.9(3) . . ?
N01G C00Q C02S 120.6(4) . . ?
N01G C00Q C01E 119.3(4) . . ?
C02S C00Q C01E 120.1(4) . . ?
C01S N00R C033 120.1(4) . . ?
C023 O00S Eu02 135.7(3) . . ?
O00L C00T C02Q 128.4(4) . . ?
O00L C00T C02O 113.1(4) . . ?
C02Q C00T C02O 118.5(4) . . ?
C01E C00U C01K 121.3(5) . . ?
C01E C00U H00U 119.4 . . ?
C01K C00U H00U 119.4 . . ?
F00Z C00V F0 124(3) . . ?
F030 C00V F00Y 108.0(7) . . ?
F030 C00V F01A 107.4(7) . . ?
F00Y C00V F01A 104.4(5) . . ?
F00Z C00V F01B 93(3) . . ?
F0 C00V F01B 100(3) . . ?
F00Z C00V C01B 113.3(18) . . ?
F0 C00V C01B 111(2) . . ?
F030 C00V C01B 112.7(5) . . ?
F00Y C00V C01B 111.9(6) . . ?
F01A C00V C01B 112.1(5) . . ?
F01B C00V C01B 111.9(17) . . ?
C03C C00W C01I 110.0(4) . . ?
C03C C00W C017 109.6(4) . . ?
C01I C00W C017 108.8(4) . . ?
C03C C00W P004 107.3(4) . . ?
C01I C00W P004 115.9(3) . . ?
C017 C00W P004 105.1(3) . . ?
C01V O00X Eu01 134.7(4) . . ?
P007 O00Z Eu02 146.1(2) . . ?
C02M O010 Eu02 131.0(3) . . ?
P003 O011 Eu02 163.36(19) . . ?
C020 O012 Eu02 133.6(3) . . ?
N022 C014 C01S 120.3(4) . . ?
N022 C014 P004 107.2(3) . . ?
C01S C014 P004 132.4(3) . . ?
N022 C016 C02Z 120.1(4) . . ?
N022 C016 C033 120.2(4) . . ?
C02Z C016 C033 119.7(4) . . ?
C00W C017 H01A 109.5 . . ?
C00W C017 H01B 109.5 . . ?
H01A C017 H01B 109.5 . . ?
C00W C017 H01C 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C01K C019 C02S 119.3(5) . . ?
C01K C019 H019 120.3 . . ?
C02S C019 H019 120.3 . . ?
O009 C01B C01Z 128.1(5) . . ?
O009 C01B C00V 114.7(5) . . ?
C01Z C01B C00V 117.2(5) . . ?
C03G C01C C02D 121.2(4) . . ?
C03G C01C H01D 119.4 . . ?
C02D C01C H01D 119.4 . . ?
C00U C01E C00Q 118.7(5) . . ?
C00U C01E H01N 120.7 . . ?
C00Q C01E H01N 120.7 . . ?
C026 N01G C00Q 118.7(4) . . ?
F00B C01H F00E 108.5(4) . . ?
F00B C01H F006 106.5(4) . . ?
F00E C01H F006 106.0(4) . . ?
F00B C01H C028 113.1(4) . . ?
F00E C01H C028 112.0(4) . . ?
F006 C01H C028 110.4(4) . . ?
C00W C01I H01E 109.5 . . ?
C00W C01I H01F 109.5 . . ?
H01E C01I H01F 109.5 . . ?
C00W C01I H01G 109.5 . . ?
H01E C01I H01G 109.5 . . ?
H01F C01I H01G 109.5 . . ?
C019 C01K C00U 120.9(4) . . ?
C019 C01K H01O 119.5 . . ?
C00U C01K H01O 119.5 . . ?
C02W C01N C021 109.7(4) . . ?
C02W C01N C02K 109.5(4) . . ?
C021 C01N C02K 108.3(4) . . ?
C02W C01N P003 115.4(4) . . ?
C021 C01N P003 107.0(3) . . ?
C02K C01N P003 106.7(3) . . ?
O00G C01O C02G 128.2(4) . . ?
O00G C01O C01X 113.6(4) . . ?
C02G C01O C01X 118.2(4) . . ?
C02B C01R H01H 109.5 . . ?
C02B C01R H01I 109.5 . . ?
H01H C01R H01I 109.5 . . ?
C02B C01R H01J 109.5 . . ?
H01H C01R H01J 109.5 . . ?
H01I C01R H01J 109.5 . . ?
N00R C01S C014 119.9(4) . . ?
N00R C01S P005 108.6(3) . . ?
C014 C01S P005 131.2(3) . . ?
C02B C01T H01K 109.5 . . ?
C02B C01T H01L 109.5 . . ?
H01K C01T H01L 109.5 . . ?
C02B C01T H01M 109.5 . . ?
H01K C01T H01M 109.5 . . ?
H01L C01T H01M 109.5 . . ?
O00X C01V C036 128.7(5) . . ?
O00X C01V C03B 114.3(5) . . ?
C036 C01V C03B 117.0(5) . . ?
F7A C01X F1A 113.9(12) . . ?
F8 C01X F1 113.3(9) . . ?
F8 C01X F7 103.4(7) . . ?
F1 C01X F7 102.0(6) . . ?
F7A C01X F8A 107.8(9) . . ?
F1A C01X F8A 101.8(11) . . ?
F7A C01X C01O 111.8(7) . . ?
F1A C01X C01O 114.1(12) . . ?
F8 C01X C01O 116.0(5) . . ?
F1 C01X C01O 109.9(8) . . ?
F7 C01X C01O 111.2(5) . . ?
F8A C01X C01O 106.3(7) . . ?
F02I C01Y F024 110.7(5) . . ?
F02I C01Y F01Q 105.6(6) . . ?
F024 C01Y F01Q 105.4(5) . . ?
F02I C01Y C02M 111.1(4) . . ?
F024 C01Y C02M 114.2(5) . . ?
F01Q C01Y C02M 109.2(5) . . ?
C02T C01Z C01B 121.9(4) . . ?
C02T C01Z H01Z 119.0 . . ?
C01B C01Z H01Z 119.0 . . ?
O012 C020 C02F 128.0(4) . . ?
O012 C020 C034 116.1(4) . . ?
C02F C020 C034 115.9(4) . . ?
C01N C021 H02I 109.5 . . ?
C01N C021 H02J 109.5 . . ?
H02I C021 H02J 109.5 . . ?
C01N C021 H02K 109.5 . . ?
H02I C021 H02K 109.5 . . ?
H02J C021 H02K 109.5 . . ?
C014 N022 C016 119.5(4) . . ?
O00S C023 C02F 127.7(4) . . ?
O00S C023 C02U 115.2(4) . . ?
C02F C023 C02U 117.1(4) . . ?
C03T C025 H02L 109.5 . . ?
C03T C025 H02M 109.5 . . ?
H02L C025 H02M 109.5 . . ?
C03T C025 H02N 109.5 . . ?
H02L C025 H02N 109.5 . . ?
H02M C025 H02N 109.5 . . ?
N01G C026 C02R 120.8(4) . . ?
N01G C026 P007 111.1(3) . . ?
C02R C026 P007 128.0(3) . . ?
C03Q C027 H02A 109.5 . . ?
C03Q C027 H02B 109.5 . . ?
H02A C027 H02B 109.5 . . ?
C03Q C027 H02C 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
O00C C028 C02G 127.7(4) . . ?
O00C C028 C01H 114.3(4) . . ?
C02G C028 C01H 117.9(4) . . ?
C039 C02A C033 119.7(5) . . ?
C039 C02A H02D 120.2 . . ?
C033 C02A H02D 120.2 . . ?
C01T C02B C01R 110.0(4) . . ?
C01T C02B C02J 108.1(4) . . ?
C01R C02B C02J 110.2(4) . . ?
C01T C02B P004 107.1(3) . . ?
C01R C02B P004 114.7(4) . . ?
C02J C02B P004 106.5(3) . . ?
O00O C02C C036 127.6(5) . . ?
O00O C02C C03U 115.1(5) . . ?
C036 C02C C03U 117.3(5) . . ?
O00A C02D C01C 128.0(5) . . ?
O00A C02D C03M 113.4(5) . . ?
C01C C02D C03M 118.6(4) . . ?
C023 C02F C020 121.8(4) . . ?
C023 C02F H02O 119.1 . . ?
C020 C02F H02O 119.1 . . ?
C028 C02G C01O 122.3(4) . . ?
C028 C02G H02G 118.9 . . ?
C01O C02G H02G 118.9 . . ?
C02B C02J H02E 109.5 . . ?
C02B C02J H02F 109.5 . . ?
H02E C02J H02F 109.5 . . ?
C02B C02J H02H 109.5 . . ?
H02E C02J H02H 109.5 . . ?
H02F C02J H02H 109.5 . . ?
C01N C02K H02P 109.5 . . ?
C01N C02K H02Q 109.5 . . ?
H02P C02K H02Q 109.5 . . ?
C01N C02K H02R 109.5 . . ?
H02P C02K H02R 109.5 . . ?
H02Q C02K H02R 109.5 . . ?
O010 C02M C02Q 128.2(4) . . ?
O010 C02M C01Y 113.9(4) . . ?
C02Q C02M C01Y 117.9(4) . . ?
F02H C02O F00D 110.2(5) . . ?
F02H C02O F00H 104.3(5) . . ?
F00D C02O F00H 104.2(4) . . ?
F02H C02O C00T 112.3(4) . . ?
F00D C02O C00T 114.6(5) . . ?
F00H C02O C00T 110.5(4) . . ?
C00T C02Q C02M 121.2(4) . . ?
C00T C02Q H02S 119.4 . . ?
C02M C02Q H02S 119.4 . . ?
N00M C02R C026 120.5(4) . . ?
N00M C02R P003 108.7(3) . . ?
C026 C02R P003 130.8(3) . . ?
N00M C02S C00Q 120.1(4) . . ?
N00M C02S C019 120.2(4) . . ?
C00Q C02S C019 119.7(4) . . ?
O00J C02T C01Z 128.4(5) . . ?
O00J C02T C032 113.4(5) . . ?
C01Z C02T C032 118.2(5) . . ?
F01L C02U F00N 108.6(4) . . ?
F01L C02U F00K 106.6(4) . . ?
F00N C02U F00K 106.2(4) . . ?
F01L C02U C023 111.7(4) . . ?
F00N C02U C023 111.4(4) . . ?
F00K C02U C023 112.0(4) . . ?
C02Z C02V C039 121.4(4) . . ?
C02Z C02V H02V 119.3 . . ?
C039 C02V H02V 119.3 . . ?
C01N C02W H02T 109.5 . . ?
C01N C02W H02U 109.5 . . ?
H02T C02W H02U 109.5 . . ?
C01N C02W H02W 109.5 . . ?
H02T C02W H02W 109.5 . . ?
H02U C02W H02W 109.5 . . ?
F00Q C02X F01N 81(3) . . ?
F00P C02X F02L 110.1(4) . . ?
F00P C02X F01M 107.4(5) . . ?
F02L C02X F01M 104.6(4) . . ?
F00Q C02X F02M 123(3) . . ?
F01N C02X F02M 104(3) . . ?
F00Q C02X C03G 120.8(18) . . ?
F01N C02X C03G 119.9(18) . . ?
F00P C02X C03G 111.1(4) . . ?
F02L C02X C03G 112.9(5) . . ?
F01M C02X C03G 110.5(4) . . ?
F02M C02X C03G 105.9(17) . . ?
C03T C02Y H02X 109.5 . . ?
C03T C02Y H02Y 109.5 . . ?
H02X C02Y H02Y 109.5 . . ?
C03T C02Y H 109.5 . . ?
H02X C02Y H 109.5 . . ?
H02Y C02Y H 109.5 . . ?
C02V C02Z C016 119.0(4) . . ?
C02V C02Z H02Z 120.5 . . ?
C016 C02Z H02Z 120.5 . . ?
P005 C031 H03A 109.5 . . ?
P005 C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
P005 C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
F0AB C032 F1AB 114.0(10) . . ?
F0AB C032 F16A 108.0(12) . . ?
F1AB C032 F16A 96.7(8) . . ?
F1AA C032 F0AA 114.0(11) . . ?
F1AA C032 F16 105.9(13) . . ?
F0AA C032 F16 96.2(9) . . ?
F0AB C032 C02T 115.2(9) . . ?
F1AA C032 C02T 116.1(11) . . ?
F1AB C032 C02T 113.2(7) . . ?
F16A C032 C02T 107.8(7) . . ?
F0AA C032 C02T 110.5(8) . . ?
F16 C032 C02T 112.4(7) . . ?
N00R C033 C02A 121.0(4) . . ?
N00R C033 C016 119.8(4) . . ?
C02A C033 C016 119.1(4) . . ?
F2A C034 F10A 108.2(11) . . ?
F12B C034 F2B 121.2(9) . . ?
F12B C034 F10B 105.0(7) . . ?
F2B C034 F10B 98.8(7) . . ?
F2A C034 F12A 94.4(9) . . ?
F10A C034 F12A 103.0(9) . . ?
F2A C034 C020 117.9(8) . . ?
F12B C034 C020 110.3(5) . . ?
F10A C034 C020 119.1(6) . . ?
F2B C034 C020 109.6(6) . . ?
F10B C034 C020 111.0(5) . . ?
F12A C034 C020 110.3(5) . . ?
C03K C035 H03M 109.5 . . ?
C03K C035 H03N 109.5 . . ?
H03M C035 H03N 109.5 . . ?
C03K C035 H03O 109.5 . . ?
H03M C035 H03O 109.5 . . ?
H03N C035 H03O 109.5 . . ?
C02C C036 C01V 121.4(5) . . ?
C02C C036 H036 119.3 . . ?
C01V C036 H036 119.3 . . ?
C02A C039 C02V 121.1(5) . . ?
C02A C039 H039 119.5 . . ?
C02V C039 H039 119.5 . . ?
F037 C03B F03A 111.0(8) . . ?
F037 C03B F02P 105.4(7) . . ?
F03A C03B F02P 101.6(7) . . ?
F2 C03B F03B 132.3(19) . . ?
F2 C03B F02Q 86.7(15) . . ?
F03B C03B F02Q 88.9(12) . . ?
F2 C03B C01V 117.4(12) . . ?
F037 C03B C01V 116.0(8) . . ?
F03A C03B C01V 111.0(6) . . ?
F02P C03B C01V 110.8(4) . . ?
F03B C03B C01V 110.2(15) . . ?
F02Q C03B C01V 100.9(8) . . ?
C00W C03C H03D 109.5 . . ?
C00W C03C H03E 109.5 . . ?
H03D C03C H03E 109.5 . . ?
C00W C03C H03F 109.5 . . ?
H03D C03C H03F 109.5 . . ?
H03E C03C H03F 109.5 . . ?
C03T C03D H03P 109.5 . . ?
C03T C03D H03Q 109.5 . . ?
H03P C03D H03Q 109.5 . . ?
C03T C03D H03R 109.5 . . ?
H03P C03D H03R 109.5 . . ?
H03Q C03D H03R 109.5 . . ?
C03Q C03F H03G 109.5 . . ?
C03Q C03F H03H 109.5 . . ?
H03G C03F H03H 109.5 . . ?
C03Q C03F H03I 109.5 . . ?
H03G C03F H03I 109.5 . . ?
H03H C03F H03I 109.5 . . ?
O00F C03G C01C 128.4(4) . . ?
O00F C03G C02X 112.4(4) . . ?
C01C C03G C02X 119.2(4) . . ?
C03K C03J H03S 109.5 . . ?
C03K C03J H03T 109.5 . . ?
H03S C03J H03T 109.5 . . ?
C03K C03J H03U 109.5 . . ?
H03S C03J H03U 109.5 . . ?
H03T C03J H03U 109.5 . . ?
C03S C03K C035 111.2(4) . . ?
C03S C03K C03J 109.9(4) . . ?
C035 C03K C03J 108.8(4) . . ?
C03S C03K P007 108.0(3) . . ?
C035 C03K P007 115.0(3) . . ?
C03J C03K P007 103.7(3) . . ?
C03Q C03L H03J 109.5 . . ?
C03Q C03L H03K 109.5 . . ?
H03J C03L H03K 109.5 . . ?
C03Q C03L H03L 109.5 . . ?
H03J C03L H03L 109.5 . . ?
H03K C03L H03L 109.5 . . ?
F01E C03M F01K 108(2) . . ?
F01E C03M F3 105(3) . . ?
F01K C03M F3 95(3) . . ?
F013 C03M F01D 108.2(8) . . ?
F013 C03M F01J 108.0(10) . . ?
F01D C03M F01J 108.1(7) . . ?
F01E C03M C02D 120.5(15) . . ?
F01K C03M C02D 109.1(15) . . ?
F3 C03M C02D 117(3) . . ?
F013 C03M C02D 112.8(8) . . ?
F01D C03M C02D 108.5(6) . . ?
F01J C03M C02D 111.1(6) . . ?
P007 C03O H03V 109.5 . . ?
P007 C03O H03W 109.5 . . ?
H03V C03O H03W 109.5 . . ?
P007 C03O H03X 109.5 . . ?
H03V C03O H03X 109.5 . . ?
H03W C03O H03X 109.5 . . ?
C027 C03Q C03L 110.0(4) . . ?
C027 C03Q C03F 110.2(4) . . ?
C03L C03Q C03F 109.3(4) . . ?
C027 C03Q P005 108.4(3) . . ?
C03L C03Q P005 105.8(3) . . ?
C03F C03Q P005 113.1(3) . . ?
C03K C03S H03Y 109.5 . . ?
C03K C03S HA 109.5 . . ?
H03Y C03S HA 109.5 . . ?
C03K C03S HB 109.5 . . ?
H03Y C03S HB 109.5 . . ?
HA C03S HB 109.5 . . ?
C03D C03T C02Y 108.8(4) . . ?
C03D C03T C025 110.1(4) . . ?
C02Y C03T C025 108.0(4) . . ?
C03D C03T P003 115.8(3) . . ?
C02Y C03T P003 106.2(3) . . ?
C025 C03T P003 107.7(4) . . ?
F6 C03U F5 118.0(12) . . ?
F5A C03U F9A 118.7(12) . . ?
F6 C03U F9 101.0(10) . . ?
F5 C03U F9 100.8(7) . . ?
F5A C03U F6A 101.6(9) . . ?
F9A C03U F6A 91.5(10) . . ?
F5A C03U C02C 119.3(7) . . ?
F6 C03U C02C 114.7(10) . . ?
F5 C03U C02C 111.7(5) . . ?
F9A C03U C02C 111.7(11) . . ?
F9 C03U C02C 108.5(6) . . ?
F6A C03U C02C 108.9(5) . . ?
C02X F00Q F01N 50.4(19) . . ?
C02X F01N F00Q 48.4(17) . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
