# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1-a
_database_code_depnum_ccdc_archive 'CCDC 2291951'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 As2 Eu F18 O8'
_chemical_formula_sum            'C51 H33 As2 Eu F18 O8'
_chemical_formula_weight         1417.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         Eu1As2F18C51H33O8
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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7255(5)
_cell_length_b                   13.5456(5)
_cell_length_c                   30.6753(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.986(3)
_cell_angle_gamma                90
_cell_volume                     5286.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8906
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.1900
_cell_measurement_theta_min      2.9330
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0917
1 0 0 0.0820
1 2 1 0.1548
0 -2 -1 0.1996
0 0 1 0.1328
0 0 -1 0.1335

_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
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
-1.0000 0.0000 0.0002 -0.0530 0.0165 -0.0056
1.0000 -0.0000 -0.0002 0.0530 -0.0165 0.0056
1.0000 2.0000 0.9998 0.0429 -0.0139 0.1122
0.0000 -2.0000 -1.0000 0.0101 -0.0026 -0.1067
0.0000 0.0000 0.9999 -0.0069 -0.0215 0.0049
-0.0000 -0.0000 -0.9999 0.0069 0.0215 -0.0049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00 118.00   0.50    1.50    --   30.00  54.00-120.00  252
  2  ω    -15.00  93.00   0.50    1.50    --   30.00  54.00 -30.00  216
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0529776000
_diffrn_orient_matrix_UB_12      -0.0016119000
_diffrn_orient_matrix_UB_13      -0.0068580000
_diffrn_orient_matrix_UB_21      -0.0165071000
_diffrn_orient_matrix_UB_22      0.0120898000
_diffrn_orient_matrix_UB_23      -0.0215412000
_diffrn_orient_matrix_UB_31      0.0055685000
_diffrn_orient_matrix_UB_32      0.0508893000
_diffrn_orient_matrix_UB_33      0.0048988000
_diffrn_oxdiff_digest_frames     
;
01523a45eb7ca12ce88d53e89eed35d1d700468ef96
;
_diffrn_oxdiff_digest_hkl        
;
0194c94e479089abadc5003813e0962408e52f
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8669
_reflns_number_total             10792
_reflns_odcompleteness_completeness 99.85
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         0.960
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10792
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+5.4533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F10-C42 \\sim F8-C42
 with sigma of 0.02
 C42-F12 \\sim C42-F7
 with sigma of 0.02
 C42-F11 \\sim C42-F9
 with sigma of 0.02
3. Restrained angles
 F12-C42-F10
 fixed at 107 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F12) = Uanis(F9)
5. Rigid body (RIGU) restrains
 F10, F11, F12, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F8, F7, F9, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F5, C41, F6, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F8)=Sof(F9)=Sof(F7)=1-FVAR(1)
 Sof(F10)=Sof(F12)=Sof(F11)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C27(H27), C7(H7), C32(H32), C31(H31), C49(H49), C28(H28), C44(H44),
 C9(H9), C14(H14), C13(H13), C29(H29), C26(H26), C30(H30), C11(H11), C4(H4),
 C6(H6), C18(H18), C16(H16), C10(H10), C39(H39), C36(H36), C33(H33), C25(H25),
 C17(H17), C24(H24), C15(H15), C34(H34), C22(H22), C12(H12), C5(H5), C35(H35),
 C23(H23)
;
_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 0.72907(2) 0.66689(2) 0.39672(2) 0.01537(5) Uani 1 1 d . . . . .
As2 As 0.76946(3) 0.93467(3) 0.43082(2) 0.01701(9) Uani 1 1 d . . . . .
As1 As 0.74533(3) 0.48579(3) 0.30483(2) 0.01769(9) Uani 1 1 d . . . . .
O7 O 0.87662(18) 0.68901(18) 0.34775(8) 0.0201(5) Uani 1 1 d . . . . .
O8 O 0.89131(18) 0.62528(18) 0.43521(8) 0.0213(6) Uani 1 1 d . . . . .
O1 O 0.69226(18) 0.56944(18) 0.33729(8) 0.0213(6) Uani 1 1 d . . . . .
O6 O 0.67457(18) 0.78879(18) 0.34289(8) 0.0227(6) Uani 1 1 d . . . . .
O3 O 0.69758(19) 0.50108(18) 0.42332(8) 0.0230(6) Uani 1 1 d . . . . .
O2 O 0.79089(19) 0.81607(17) 0.42045(8) 0.0214(6) Uani 1 1 d . . . . .
O4 O 0.68468(19) 0.67232(19) 0.47369(8) 0.0233(6) Uani 1 1 d . . . . .
F14 F 0.6640(2) 0.8671(2) 0.25987(9) 0.0505(7) Uani 1 1 d . . . . .
O5 O 0.54057(18) 0.67626(19) 0.39506(8) 0.0247(6) Uani 1 1 d . . . . .
F13 F 0.6402(2) 0.97515(18) 0.30856(9) 0.0536(8) Uani 1 1 d . . . . .
F21 F 1.0086(2) 0.6623(2) 0.50660(8) 0.0512(7) Uani 1 1 d . . . . .
F18 F 0.9706(2) 0.7688(3) 0.28259(9) 0.0630(9) Uani 1 1 d . . . . .
F15 F 0.50945(19) 0.9200(2) 0.27205(9) 0.0501(7) Uani 1 1 d . . . . .
F20 F 1.0855(2) 0.5447(2) 0.47437(9) 0.0578(8) Uani 1 1 d . . . . .
F2 F 0.7561(3) 0.30925(19) 0.44680(10) 0.0633(9) Uani 1 1 d . . . . .
F17 F 1.0918(3) 0.6659(2) 0.29827(11) 0.0735(10) Uani 1 1 d . . . . .
F16 F 1.0977(2) 0.8108(2) 0.32311(9) 0.0599(8) Uani 1 1 d . . . . .
F3 F 0.6323(3) 0.3062(2) 0.49221(10) 0.0632(9) Uani 1 1 d . . . . .
F6 F 0.6272(3) 0.7412(2) 0.55025(9) 0.0660(9) Uani 1 1 d . U . . .
F19 F 1.1445(2) 0.6897(3) 0.46821(10) 0.0718(10) Uani 1 1 d . . . . .
C1 C 0.8865(3) 0.4523(3) 0.32220(12) 0.0197(8) Uani 1 1 d . . . . .
F1 F 0.5985(3) 0.3218(2) 0.42378(12) 0.0863(13) Uani 1 1 d . . . . .
C8 C 0.9116(3) 0.4402(3) 0.36593(12) 0.0230(8) Uani 1 1 d . . . . .
H8 H 0.858356 0.446032 0.387127 0.028 Uiso 1 1 calc R . . . .
C48 C 0.9727(3) 0.7024(3) 0.35417(12) 0.0193(8) Uani 1 1 d . . . . .
C50 C 0.9840(3) 0.6525(3) 0.42975(12) 0.0209(8) Uani 1 1 d . . . . .
C20 C 0.6219(3) 0.9641(3) 0.43136(11) 0.0188(8) Uani 1 1 d . . . . .
F4 F 0.7698(3) 0.6623(3) 0.56309(10) 0.0821(10) Uani 1 1 d . U . . .
F5 F 0.6201(3) 0.5961(2) 0.57754(10) 0.0912(12) Uani 1 1 d . U . . .
C27 C 0.5566(3) 0.9006(3) 0.45432(13) 0.0240(8) Uani 1 1 d . . . . .
H27 H 0.584880 0.844245 0.468754 0.029 Uiso 1 1 calc R . . . .
C7 C 1.0146(3) 0.4196(3) 0.37897(13) 0.0261(9) Uani 1 1 d . . . . .
H7 H 1.032098 0.411902 0.409009 0.031 Uiso 1 1 calc R . . . .
C19 C 0.8277(3) 0.9586(3) 0.48801(12) 0.0237(8) Uani 1 1 d . . . . .
C2 C 0.7492(3) 0.5386(3) 0.24699(12) 0.0191(8) Uani 1 1 d . . . . .
C40 C 0.6689(3) 0.6094(3) 0.50246(13) 0.0277(9) Uani 1 1 d . . . . .
C32 C 0.8687(3) 0.9642(3) 0.35044(12) 0.0269(9) Uani 1 1 d . . . . .
H32 H 0.858229 0.895022 0.347532 0.032 Uiso 1 1 calc R . . . .
C45 C 0.5890(3) 0.8135(3) 0.32570(12) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.6621(3) 0.3685(3) 0.30543(12) 0.0222(8) Uani 1 1 d . . . . .
C38 C 0.6721(3) 0.4616(3) 0.45844(13) 0.0250(9) Uani 1 1 d . . . . .
C31 C 0.5821(3) 1.0464(3) 0.41037(13) 0.0251(9) Uani 1 1 d . . . . .
H31 H 0.627157 1.088750 0.394589 0.030 Uiso 1 1 calc R . . . .
C49 C 1.0306(3) 0.6900(3) 0.39245(12) 0.0229(8) Uani 1 1 d . . . . .
H49 H 1.103007 0.707266 0.393273 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4503(3) 0.9209(3) 0.45576(13) 0.0295(9) Uani 1 1 d . . . . .
H28 H 0.404828 0.877639 0.470885 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4903(3) 0.7789(3) 0.33509(13) 0.0338(10) Uani 1 1 d . . . . .
H44 H 0.431771 0.801110 0.318127 0.041 Uiso 1 1 calc R . . . .
C47 C 1.0335(3) 0.7363(3) 0.31418(13) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.7625(3) 0.6399(3) 0.24250(13) 0.0263(9) Uani 1 1 d . . . . .
H9 H 0.769091 0.680810 0.267556 0.032 Uiso 1 1 calc R . . . .
C46 C 0.5995(3) 0.8938(3) 0.29112(13) 0.0283(9) Uani 1 1 d . . . . .
C43 C 0.4740(3) 0.7119(3) 0.36903(14) 0.0319(10) Uani 1 1 d . . . . .
C21 C 0.8344(3) 1.0137(3) 0.38736(12) 0.0207(8) Uani 1 1 d . . . . .
C14 C 0.6972(3) 0.2833(3) 0.28490(14) 0.0322(10) Uani 1 1 d . . . . .
H14 H 0.764214 0.281616 0.271746 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7402(3) 0.4796(3) 0.21020(12) 0.0268(9) Uani 1 1 d . . . . .
H13 H 0.730979 0.410322 0.213265 0.032 Uiso 1 1 calc R . . . .
C29 C 0.4099(3) 1.0037(3) 0.43530(13) 0.0301(10) Uani 1 1 d . . . . .
H29 H 0.336946 1.017770 0.436774 0.036 Uiso 1 1 calc R . . . .
C26 C 0.8352(3) 1.0521(3) 0.50618(14) 0.0366(11) Uani 1 1 d . . . . .
H26 H 0.813097 1.108841 0.490303 0.044 Uiso 1 1 calc R . . . .
C30 C 0.4754(3) 1.0666(3) 0.41261(13) 0.0310(10) Uani 1 1 d . . . . .
H30 H 0.447143 1.123441 0.398581 0.037 Uiso 1 1 calc R . . . .
C51 C 1.0561(3) 0.6384(3) 0.47047(14) 0.0298(9) Uani 1 1 d . . . . .
C11 C 0.7581(3) 0.6209(3) 0.16509(13) 0.0340(10) Uani 1 1 d . . . . .
H11 H 0.762003 0.649694 0.136936 0.041 Uiso 1 1 calc R . . . .
C37 C 0.6624(4) 0.3491(3) 0.45581(15) 0.0416(12) Uani 1 1 d . . . . .
C4 C 0.9632(3) 0.4417(4) 0.29132(14) 0.0379(11) Uani 1 1 d . . . . .
H4 H 0.945785 0.449091 0.261251 0.046 Uiso 1 1 calc R . . . .
C6 C 1.0913(3) 0.4104(3) 0.34782(14) 0.0342(10) Uani 1 1 d . . . . .
H6 H 1.161870 0.397191 0.356541 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5661(3) 0.3711(3) 0.32564(13) 0.0291(9) Uani 1 1 d . . . . .
H18 H 0.543568 0.429390 0.339964 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5353(4) 0.2031(3) 0.30390(15) 0.0400(11) Uani 1 1 d . . . . .
H16 H 0.491377 0.146439 0.303088 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7661(3) 0.6801(3) 0.20163(14) 0.0325(10) Uani 1 1 d . . . . .
H10 H 0.774136 0.749417 0.198358 0.039 Uiso 1 1 calc R . . . .
C39 C 0.6566(3) 0.5081(3) 0.49835(13) 0.0299(9) Uani 1 1 d . . . . .
H39 H 0.637419 0.470069 0.522973 0.036 Uiso 1 1 calc R . . . .
C36 C 0.8486(3) 1.1148(3) 0.39099(14) 0.0304(9) Uani 1 1 d . . . . .
H36 H 0.824801 1.148792 0.416049 0.036 Uiso 1 1 calc R . . . .
C33 C 0.9182(3) 1.0167(4) 0.31812(15) 0.0396(11) Uani 1 1 d . . . . .
H33 H 0.942592 0.983363 0.293008 0.048 Uiso 1 1 calc R . . . .
C25 C 0.8762(4) 1.0602(4) 0.54860(15) 0.0468(13) Uani 1 1 d . . . . .
H25 H 0.883315 1.123674 0.561531 0.056 Uiso 1 1 calc R . . . .
C17 C 0.5024(3) 0.2870(3) 0.32478(15) 0.0379(11) Uani 1 1 d . . . . .
H17 H 0.436219 0.287949 0.338654 0.045 Uiso 1 1 calc R . . . .
C24 C 0.9062(3) 0.9786(4) 0.57176(14) 0.0416(12) Uani 1 1 d . . . . .
H24 H 0.933251 0.985717 0.600646 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6322(4) 0.2007(3) 0.28404(16) 0.0425(12) Uani 1 1 d . . . . .
H15 H 0.654347 0.142232 0.269744 0.051 Uiso 1 1 calc R . . . .
C34 C 0.9323(3) 1.1171(3) 0.32199(15) 0.0383(11) Uani 1 1 d . . . . .
H34 H 0.966463 1.152626 0.299585 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8579(3) 0.8767(3) 0.51156(13) 0.0326(10) Uani 1 1 d . . . . .
H22 H 0.851595 0.812869 0.498910 0.039 Uiso 1 1 calc R . . . .
C12 C 0.7445(3) 0.5211(3) 0.16902(13) 0.0336(10) Uani 1 1 d . . . . .
H12 H 0.738089 0.480705 0.143783 0.040 Uiso 1 1 calc R . . . .
C5 C 1.0658(3) 0.4203(4) 0.30422(15) 0.0470(13) Uani 1 1 d . . . . .
H5 H 1.118549 0.412505 0.282942 0.056 Uiso 1 1 calc R . . . .
C41 C 0.6697(5) 0.6522(4) 0.54878(14) 0.0512(10) Uani 1 1 d . U . . .
C35 C 0.8974(3) 1.1660(3) 0.35797(15) 0.0372(10) Uani 1 1 d . . . . .
H35 H 0.906735 1.235406 0.360310 0.045 Uiso 1 1 calc R . . . .
F10 F 0.3402(6) 0.6622(8) 0.4173(2) 0.075(2) Uani 0.512(6) 1 d D U P A 1
C42 C 0.3616(4) 0.6772(5) 0.37579(18) 0.0654(13) Uani 1 1 d D U . . .
F12 F 0.2897(4) 0.7495(8) 0.3639(3) 0.0854(17) Uani 0.512(6) 1 d D U P A 1
C23 C 0.8976(3) 0.8868(4) 0.55367(14) 0.0432(12) Uani 1 1 d . . . . .
H23 H 0.918623 0.830229 0.569881 0.052 Uiso 1 1 calc R . . . .
F11 F 0.3470(6) 0.5923(7) 0.3569(3) 0.098(2) Uani 0.512(6) 1 d D U P A 1
F8 F 0.3535(7) 0.5881(8) 0.3889(5) 0.125(3) Uani 0.488(6) 1 d D U P A 2
F9 F 0.2978(5) 0.6810(8) 0.3415(3) 0.0854(17) Uani 0.488(6) 1 d D U P A 2
F7 F 0.3215(9) 0.7270(12) 0.4095(5) 0.150(4) Uani 0.488(6) 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
Eu01 O7 2.443(2) . ?
Eu01 O8 2.427(2) . ?
Eu01 O1 2.293(2) . ?
Eu01 O6 2.428(2) . ?
Eu01 O3 2.425(2) . ?
Eu01 O2 2.283(2) . ?
Eu01 O4 2.438(2) . ?
Eu01 O5 2.402(2) . ?
As2 O2 1.661(2) . ?
As2 C20 1.920(3) . ?
As2 C19 1.920(4) . ?
As2 C21 1.909(4) . ?
As1 O1 1.660(2) . ?
As1 C1 1.920(3) . ?
As1 C2 1.915(4) . ?
As1 C3 1.910(4) . ?
O7 C48 1.249(4) . ?
O8 C50 1.250(4) . ?
O6 C45 1.248(4) . ?
O3 C38 1.251(4) . ?
O4 C40 1.246(4) . ?
F14 C46 1.323(5) . ?
O5 C43 1.251(4) . ?
F13 C46 1.326(5) . ?
F21 C51 1.312(5) . ?
F18 C47 1.321(5) . ?
F15 C46 1.326(4) . ?
F20 C51 1.328(5) . ?
F2 C37 1.342(6) . ?
F17 C47 1.307(5) . ?
F16 C47 1.324(5) . ?
F3 C37 1.322(5) . ?
F6 C41 1.323(5) . ?
F19 C51 1.325(5) . ?
C1 C8 1.383(5) . ?
C1 C4 1.379(5) . ?
F1 C37 1.318(5) . ?
C8 C7 1.393(5) . ?
C48 C49 1.386(5) . ?
C48 C47 1.532(5) . ?
C50 C49 1.394(5) . ?
C50 C51 1.549(5) . ?
C20 C27 1.394(5) . ?
C20 C31 1.379(5) . ?
F4 C41 1.347(6) . ?
F5 C41 1.331(6) . ?
C27 C28 1.382(5) . ?
C7 C6 1.383(5) . ?
C19 C26 1.387(6) . ?
C19 C22 1.375(6) . ?
C2 C9 1.389(5) . ?
C2 C13 1.386(5) . ?
C40 C39 1.386(6) . ?
C40 C41 1.534(6) . ?
C32 C21 1.393(5) . ?
C32 C33 1.381(6) . ?
C45 C44 1.375(5) . ?
C45 C46 1.527(5) . ?
C3 C14 1.392(5) . ?
C3 C18 1.380(5) . ?
C38 C37 1.530(6) . ?
C38 C39 1.394(6) . ?
C31 C30 1.388(5) . ?
C28 C29 1.381(6) . ?
C44 C43 1.399(6) . ?
C9 C10 1.369(5) . ?
C43 C42 1.523(6) . ?
C21 C36 1.385(5) . ?
C14 C15 1.393(6) . ?
C13 C12 1.385(5) . ?
C29 C30 1.386(6) . ?
C26 C25 1.398(6) . ?
C11 C10 1.381(6) . ?
C11 C12 1.369(6) . ?
C4 C5 1.389(5) . ?
C6 C5 1.377(6) . ?
C18 C17 1.398(6) . ?
C16 C17 1.374(6) . ?
C16 C15 1.384(6) . ?
C36 C35 1.384(6) . ?
C33 C34 1.377(6) . ?
C25 C24 1.365(7) . ?
C24 C23 1.365(7) . ?
C34 C35 1.368(6) . ?
C22 C23 1.386(6) . ?
F10 C42 1.323(8) . ?
C42 F12 1.385(9) . ?
C42 F11 1.300(10) . ?
C42 F8 1.278(10) . ?
C42 F9 1.318(9) . ?
C42 F7 1.343(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Eu01 O7 70.81(8) . . ?
O8 Eu01 O6 136.01(8) . . ?
O8 Eu01 O4 75.24(8) . . ?
O1 Eu01 O7 74.35(8) . . ?
O1 Eu01 O8 114.43(8) . . ?
O1 Eu01 O6 78.39(9) . . ?
O1 Eu01 O3 72.64(9) . . ?
O1 Eu01 O4 137.72(9) . . ?
O1 Eu01 O5 79.82(8) . . ?
O6 Eu01 O7 73.26(8) . . ?
O6 Eu01 O4 124.74(8) . . ?
O3 Eu01 O7 116.98(8) . . ?
O3 Eu01 O8 76.43(8) . . ?
O3 Eu01 O6 144.26(8) . . ?
O3 Eu01 O4 70.11(8) . . ?
O2 Eu01 O7 79.82(8) . . ?
O2 Eu01 O8 76.40(8) . . ?
O2 Eu01 O1 145.87(9) . . ?
O2 Eu01 O6 73.01(8) . . ?
O2 Eu01 O3 140.38(9) . . ?
O2 Eu01 O4 75.45(9) . . ?
O2 Eu01 O5 107.37(9) . . ?
O4 Eu01 O7 141.73(8) . . ?
O5 Eu01 O7 139.31(8) . . ?
O5 Eu01 O8 149.72(8) . . ?
O5 Eu01 O6 71.10(8) . . ?
O5 Eu01 O3 83.42(8) . . ?
O5 Eu01 O4 76.76(8) . . ?
O2 As2 C20 111.47(14) . . ?
O2 As2 C19 106.01(15) . . ?
O2 As2 C21 109.52(14) . . ?
C19 As2 C20 108.64(15) . . ?
C21 As2 C20 108.97(15) . . ?
C21 As2 C19 112.23(15) . . ?
O1 As1 C1 112.55(14) . . ?
O1 As1 C2 108.55(14) . . ?
O1 As1 C3 109.31(14) . . ?
C2 As1 C1 107.85(15) . . ?
C3 As1 C1 108.51(15) . . ?
C3 As1 C2 110.06(15) . . ?
C48 O7 Eu01 133.0(2) . . ?
C50 O8 Eu01 131.5(2) . . ?
As1 O1 Eu01 142.23(13) . . ?
C45 O6 Eu01 135.0(2) . . ?
C38 O3 Eu01 137.1(3) . . ?
As2 O2 Eu01 149.34(14) . . ?
C40 O4 Eu01 135.1(2) . . ?
C43 O5 Eu01 134.3(3) . . ?
C8 C1 As1 119.7(3) . . ?
C4 C1 As1 120.2(3) . . ?
C4 C1 C8 120.0(3) . . ?
C1 C8 C7 120.1(3) . . ?
O7 C48 C49 128.4(3) . . ?
O7 C48 C47 115.1(3) . . ?
C49 C48 C47 116.5(3) . . ?
O8 C50 C49 129.3(3) . . ?
O8 C50 C51 113.7(3) . . ?
C49 C50 C51 116.9(3) . . ?
C27 C20 As2 117.8(3) . . ?
C31 C20 As2 121.0(3) . . ?
C31 C20 C27 121.2(3) . . ?
C28 C27 C20 119.0(4) . . ?
C6 C7 C8 119.4(4) . . ?
C26 C19 As2 123.0(3) . . ?
C22 C19 As2 116.4(3) . . ?
C22 C19 C26 120.6(4) . . ?
C9 C2 As1 117.8(3) . . ?
C13 C2 As1 122.4(3) . . ?
C13 C2 C9 119.8(3) . . ?
O4 C40 C39 129.2(4) . . ?
O4 C40 C41 113.5(4) . . ?
C39 C40 C41 117.2(4) . . ?
C33 C32 C21 119.2(4) . . ?
O6 C45 C44 127.8(4) . . ?
O6 C45 C46 113.5(3) . . ?
C44 C45 C46 118.7(3) . . ?
C14 C3 As1 120.2(3) . . ?
C18 C3 As1 118.6(3) . . ?
C18 C3 C14 121.2(4) . . ?
O3 C38 C37 113.7(4) . . ?
O3 C38 C39 127.3(4) . . ?
C39 C38 C37 119.0(4) . . ?
C20 C31 C30 119.2(4) . . ?
C48 C49 C50 120.8(3) . . ?
C29 C28 C27 120.2(4) . . ?
C45 C44 C43 121.6(4) . . ?
F18 C47 F16 105.2(4) . . ?
F18 C47 C48 112.3(3) . . ?
F17 C47 F18 108.0(4) . . ?
F17 C47 F16 106.3(3) . . ?
F17 C47 C48 112.2(3) . . ?
F16 C47 C48 112.4(3) . . ?
C10 C9 C2 119.3(4) . . ?
F14 C46 F13 106.0(3) . . ?
F14 C46 F15 107.2(3) . . ?
F14 C46 C45 111.8(3) . . ?
F13 C46 C45 110.5(3) . . ?
F15 C46 F13 106.5(3) . . ?
F15 C46 C45 114.3(3) . . ?
O5 C43 C44 128.2(4) . . ?
O5 C43 C42 114.9(4) . . ?
C44 C43 C42 117.0(4) . . ?
C32 C21 As2 116.3(3) . . ?
C36 C21 As2 123.7(3) . . ?
C36 C21 C32 120.0(4) . . ?
C3 C14 C15 118.7(4) . . ?
C12 C13 C2 120.3(4) . . ?
C28 C29 C30 120.4(4) . . ?
C19 C26 C25 117.9(5) . . ?
C29 C30 C31 120.0(4) . . ?
F21 C51 F20 107.0(4) . . ?
F21 C51 F19 108.6(4) . . ?
F21 C51 C50 112.1(3) . . ?
F20 C51 C50 110.7(3) . . ?
F19 C51 F20 105.6(3) . . ?
F19 C51 C50 112.6(3) . . ?
C12 C11 C10 120.7(4) . . ?
F2 C37 C38 109.9(4) . . ?
F3 C37 F2 105.6(4) . . ?
F3 C37 C38 114.7(4) . . ?
F1 C37 F2 105.8(4) . . ?
F1 C37 F3 108.8(4) . . ?
F1 C37 C38 111.5(4) . . ?
C1 C4 C5 119.9(4) . . ?
C5 C6 C7 120.4(4) . . ?
C3 C18 C17 119.2(4) . . ?
C17 C16 C15 120.4(4) . . ?
C9 C10 C11 120.6(4) . . ?
C40 C39 C38 120.7(4) . . ?
C35 C36 C21 119.7(4) . . ?
C34 C33 C32 120.5(4) . . ?
C24 C25 C26 121.1(5) . . ?
C16 C17 C18 120.1(4) . . ?
C23 C24 C25 120.4(4) . . ?
C16 C15 C14 120.4(4) . . ?
C35 C34 C33 120.3(4) . . ?
C19 C22 C23 120.2(4) . . ?
C11 C12 C13 119.2(4) . . ?
C6 C5 C4 120.1(4) . . ?
F6 C41 F4 106.3(5) . . ?
F6 C41 F5 107.4(4) . . ?
F6 C41 C40 112.3(4) . . ?
F4 C41 C40 109.3(4) . . ?
F5 C41 F4 107.4(4) . . ?
F5 C41 C40 113.8(5) . . ?
C34 C35 C36 120.3(4) . . ?
F10 C42 C43 112.9(5) . . ?
F10 C42 F12 102.5(6) . . ?
F12 C42 C43 111.3(5) . . ?
F11 C42 C43 109.9(6) . . ?
F11 C42 F10 105.3(7) . . ?
F11 C42 F12 114.8(7) . . ?
F8 C42 C43 114.6(6) . . ?
F8 C42 F9 103.7(8) . . ?
F8 C42 F7 101.4(9) . . ?
F9 C42 C43 116.5(5) . . ?
F9 C42 F7 110.9(9) . . ?
F7 C42 C43 108.7(7) . . ?
C24 C23 C22 119.7(5) . . ?

_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 1.073
_oxdiff_exptl_absorpt_empirical_full_min 0.934
####################################################################### 
# 
# 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_2-a
_database_code_depnum_ccdc_archive 'CCDC 2291953'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-08-08
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 Eu F18 O8 P2'
_chemical_formula_sum            'C51 H33 Eu F18 O8 P2'
_chemical_formula_weight         1329.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         Eu1P2F18O8C51H33
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0440(6)
_cell_length_b                   15.4405(6)
_cell_length_c                   20.6857(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.952(3)
_cell_angle_gamma                90
_cell_volume                     5430.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      28.3140
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.1052
-24 -4 2 0.1566
-6 -21 1 0.1547
23 -7 -2 0.1162
16 16 -2 0.1003
15 15 8 0.1102
-12 -17 -9 0.1253
14 13 15 0.1167
-16 -12 -14 0.1257
17 -12 -14 0.1363
4 16 19 0.1439
-1 -16 -19 0.1531
0 11 25 0.1631
-15 -6 -20 0.1231
18 -8 -18 0.1134
7 -2 27 0.1463
-6 -1 29 0.1477
21 -1 -15 0.1034
0 -11 25 0.1501
-7 11 -24 0.1071
23 2 -11 0.0949
2 -20 12 0.1494
13 17 -12 0.0903
0 20 11 0.1442
6 6 26 0.1430
-6 -12 24 0.1360
9 -12 21 0.1515

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_size_rad          0.133
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
-1.9995 0.9978 0.0059 -0.0042 -0.0362 -0.0879
-23.6228 -3.9304 2.0020 0.0000 0.2912 -0.9567
-6.1921 -21.0357 1.1518 0.0000 0.9891 -0.1473
22.8752 -6.6718 -1.6102 0.0000 0.1961 0.9806
16.1425 16.1117 -1.7889 -0.0000 -0.8115 0.5843
15.4261 15.1278 8.0899 0.3366 -0.7559 0.5615
-12.1479 -17.1256 -9.2582 -0.3699 0.8308 -0.4158
13.6871 12.9408 15.3394 0.5787 -0.6427 0.5021
-15.8025 -11.6969 -14.0093 -0.5374 0.5968 -0.5958
16.9743 -12.4702 -13.5119 -0.4315 0.4792 0.7643
4.1204 16.1106 18.5529 0.6664 -0.7401 0.0905
-1.4593 -16.4512 -18.8294 -0.6690 0.7430 0.0213
-0.1349 11.3646 24.8027 0.8645 -0.4991 -0.0599
-15.3495 -5.8272 -19.6873 -0.7250 0.3228 -0.6084
17.8463 -7.7576 -17.9634 -0.5771 0.2569 0.7752
6.5756 -2.4219 27.2465 0.9520 0.1001 0.2894
-6.1256 -1.1276 28.5902 0.9648 0.1014 -0.2425
21.2040 -1.3419 -15.3064 -0.4696 -0.0494 0.8815
0.1479 -10.5393 25.4586 0.8642 0.4989 0.0651
-6.6548 10.6296 -23.5469 -0.8162 -0.4712 -0.3344
22.6365 1.6303 -11.3568 -0.3267 -0.1886 0.9261
2.2319 -19.6753 12.0418 0.3988 0.8958 0.1961
12.5807 16.5708 -12.1871 -0.3667 -0.8236 0.4327
-0.2653 20.1144 11.1472 0.4041 -0.9077 -0.1129
5.6483 6.4864 26.4277 0.9309 -0.3025 0.2049
-6.1831 -11.6246 23.9555 0.7940 0.5769 -0.1915
8.7795 -12.1944 20.9328 0.7304 0.5307 0.4299

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    3.00    --   30.00  54.00  60.00  368
  2  ω    -49.00  17.00   0.50    3.00    --   30.00  54.00-150.00  132
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027339000
_diffrn_orient_matrix_UB_12      0.0010775000
_diffrn_orient_matrix_UB_13      0.0343751000
_diffrn_orient_matrix_UB_21      -0.0046747000
_diffrn_orient_matrix_UB_22      -0.0456026000
_diffrn_orient_matrix_UB_23      0.0007468000
_diffrn_orient_matrix_UB_31      0.0413724000
_diffrn_orient_matrix_UB_32      -0.0051659000
_diffrn_orient_matrix_UB_33      0.0001773000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8302
_reflns_number_total             11112
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.928
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.144
_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)+(0.0500P)²+8.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C36(H36), C13(H13), C49(H49), C23(H23), C44(H44), C4(H4), C8(H8),
 C39(H39), C31(H31), C14(H14), C24(H24), C27(H27), C25(H25), C18(H18), C26(H26),
  C35(H35), C15(H15), C12(H12), C5(H5), C32(H32), C29(H29), C7(H7), C6(H6),
 C11(H11), C30(H30), C9(H9), C17(H17), C28(H28), C16(H16), C33(H33), C34(H34),
 C10(H10)
;
_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 0.76775(2) 0.22582(2) 0.48854(2) 0.02043(9) Uani 1 1 d . . . . .
P2 P 0.82580(7) 0.42660(8) 0.40674(6) 0.0223(3) Uani 1 1 d . . . . .
P1 P 0.63839(7) 0.12069(9) 0.60171(6) 0.0236(3) Uani 1 1 d . . . . .
O4 O 0.8053(2) 0.0752(2) 0.50128(16) 0.0289(8) Uani 1 1 d . . . . .
O7 O 0.7422(2) 0.3202(2) 0.57815(16) 0.0283(8) Uani 1 1 d . . . . .
O1 O 0.6704(2) 0.1595(2) 0.54295(16) 0.0269(8) Uani 1 1 d . . . . .
O3 O 0.8706(2) 0.1932(2) 0.41686(16) 0.0287(8) Uani 1 1 d . . . . .
O6 O 0.65337(19) 0.3146(2) 0.45393(16) 0.0255(7) Uani 1 1 d . . . . .
O8 O 0.8780(2) 0.2222(2) 0.56572(16) 0.0255(8) Uani 1 1 d . . . . .
O5 O 0.7019(2) 0.1621(2) 0.39564(16) 0.0293(8) Uani 1 1 d . . . . .
O2 O 0.8142(2) 0.3579(2) 0.45571(16) 0.0260(8) Uani 1 1 d . . . . .
F14 F 0.7159(2) 0.4770(2) 0.63472(17) 0.0532(10) Uani 1 1 d . . . . .
F11 F 0.5778(2) 0.4615(2) 0.4111(2) 0.0608(11) Uani 1 1 d . . . . .
F18 F 0.9889(2) 0.1428(2) 0.64041(18) 0.0512(9) Uani 1 1 d . . . . .
F17 F 1.0334(2) 0.2682(3) 0.6214(2) 0.0684(13) Uani 1 1 d . . . . .
F13 F 0.6687(2) 0.3754(3) 0.6882(2) 0.0659(12) Uani 1 1 d . . . . .
F4 F 0.9070(2) -0.1177(2) 0.4845(2) 0.0690(12) Uani 1 1 d . . . . .
F1 F 1.0071(3) 0.0735(3) 0.3358(2) 0.0701(13) Uani 1 1 d . . . . .
F10 F 0.4969(3) 0.3807(3) 0.4558(2) 0.0783(15) Uani 1 1 d . . . . .
F15 F 0.7767(3) 0.4357(3) 0.72158(19) 0.0826(16) Uani 1 1 d . . . . .
F8 F 0.6319(3) 0.0280(3) 0.3340(2) 0.0818(15) Uani 1 1 d . . . . .
F16 F 0.9864(2) 0.2402(3) 0.71278(19) 0.0760(14) Uani 1 1 d . . . . .
F7 F 0.6703(3) 0.1096(3) 0.2627(2) 0.0855(17) Uani 1 1 d . . . . .
C19 C 0.7950(3) 0.5301(3) 0.4362(2) 0.0219(10) Uani 1 1 d . . . . .
F3 F 1.0147(3) 0.2062(3) 0.3644(3) 0.0856(17) Uani 1 1 d . . . . .
F2 F 0.9238(3) 0.1628(4) 0.2950(2) 0.0871(17) Uani 1 1 d . . . . .
C22 C 0.7425(3) 0.5308(4) 0.4850(3) 0.0296(11) Uani 1 1 d . . . . .
H22 H 0.724190 0.477965 0.502069 0.035 Uiso 1 1 calc R U . . .
F5 F 0.7841(3) -0.1055(3) 0.4705(3) 0.0925(17) Uani 1 1 d . . . . .
F9 F 0.5499(2) 0.1069(3) 0.2836(2) 0.0883(17) Uani 1 1 d . . . . .
F12 F 0.4949(3) 0.3882(3) 0.3538(2) 0.0930(18) Uani 1 1 d . . . . .
C48 C 0.7791(3) 0.3422(3) 0.6299(2) 0.0252(11) Uani 1 1 d . . . . .
C40 C 0.8521(3) 0.0260(4) 0.4762(3) 0.0308(12) Uani 1 1 d . . . . .
C43 C 0.6405(3) 0.1764(4) 0.3607(2) 0.0280(11) Uani 1 1 d . . . . .
C20 C 0.9273(3) 0.4317(3) 0.3914(2) 0.0242(10) Uani 1 1 d . . . . .
C45 C 0.6014(3) 0.3101(4) 0.4086(2) 0.0276(11) Uani 1 1 d . . . . .
C36 C 0.7813(3) 0.3277(4) 0.3002(2) 0.0311(12) Uani 1 1 d . . . . .
H36 H 0.818260 0.287032 0.318555 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7703(3) 0.4067(3) 0.3312(2) 0.0270(11) Uani 1 1 d . . . . .
F6 F 0.8403(4) -0.0738(3) 0.5615(2) 0.113(2) Uani 1 1 d . . . . .
C50 C 0.8957(3) 0.2563(4) 0.6197(3) 0.0282(11) Uani 1 1 d . . . . .
C1 C 0.6197(3) 0.0066(3) 0.5897(2) 0.0262(11) Uani 1 1 d . . . . .
C13 C 0.5354(3) 0.2568(4) 0.5942(3) 0.0302(12) Uani 1 1 d . . . . .
H13 H 0.573414 0.283275 0.569107 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5478(3) 0.1739(3) 0.6182(2) 0.0253(11) Uani 1 1 d . . . . .
C49 C 0.8533(3) 0.3143(4) 0.6540(2) 0.0313(12) Uani 1 1 d . . . . .
H49 H 0.874814 0.335581 0.694542 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7173(3) 0.6091(4) 0.5082(3) 0.0316(12) Uani 1 1 d . . . . .
H23 H 0.681669 0.609837 0.541506 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9091(3) 0.1270(4) 0.4037(3) 0.0321(12) Uani 1 1 d . . . . .
C44 C 0.5890(3) 0.2457(4) 0.3621(3) 0.0321(12) Uani 1 1 d . . . . .
H44 H 0.545206 0.249168 0.331187 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6206(3) -0.0509(4) 0.6413(3) 0.0340(12) Uani 1 1 d . . . . .
H4 H 0.630585 -0.030366 0.684357 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7040(3) 0.1302(3) 0.6728(2) 0.0279(11) Uani 1 1 d . . . . .
C8 C 0.6078(3) -0.0238(4) 0.5264(3) 0.0356(13) Uani 1 1 d . . . . .
H8 H 0.608818 0.014958 0.490733 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9050(3) 0.0455(4) 0.4303(3) 0.0354(13) Uani 1 1 d . . . . .
H39 H 0.939154 0.001453 0.416744 0.043 Uiso 1 1 calc R U . . .
C31 C 0.9537(3) 0.4617(4) 0.3335(3) 0.0356(13) Uani 1 1 d . . . . .
H31 H 0.916601 0.480197 0.299934 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7783(3) 0.0903(4) 0.6725(3) 0.0321(12) Uani 1 1 d . . . . .
H14 H 0.792066 0.058845 0.635527 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7432(3) 0.6861(4) 0.4838(3) 0.0345(12) Uani 1 1 d . . . . .
H24 H 0.725670 0.739552 0.500463 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9821(3) 0.4035(4) 0.4397(3) 0.0367(13) Uani 1 1 d . . . . .
H27 H 0.965210 0.382360 0.479619 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7949(3) 0.6858(3) 0.4349(3) 0.0310(12) Uani 1 1 d . . . . .
H25 H 0.812363 0.738859 0.417656 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6850(3) 0.1772(4) 0.7270(3) 0.0338(12) Uani 1 1 d . . . . .
H18 H 0.634944 0.204142 0.727797 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8210(3) 0.6077(3) 0.4113(2) 0.0292(11) Uani 1 1 d . . . . .
H26 H 0.856789 0.607304 0.378019 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7383(3) 0.3086(4) 0.2426(3) 0.0384(14) Uani 1 1 d . . . . .
H35 H 0.745738 0.254917 0.221466 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8311(3) 0.0969(4) 0.7259(3) 0.0382(14) Uani 1 1 d . . . . .
H15 H 0.880964 0.069312 0.725966 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4671(3) 0.3012(4) 0.6070(3) 0.0383(14) Uani 1 1 d . . . . .
H12 H 0.458636 0.358385 0.590994 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7346(3) 0.4075(4) 0.6693(3) 0.0338(12) Uani 1 1 d . . . . .
C46 C 0.5419(3) 0.3867(4) 0.4074(3) 0.0355(13) Uani 1 1 d . . . . .
C5 C 0.6071(4) -0.1380(4) 0.6301(3) 0.0409(14) Uani 1 1 d . . . . .
H5 H 0.606929 -0.177175 0.665539 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7155(4) 0.4647(4) 0.3044(3) 0.0395(14) Uani 1 1 d . . . . .
H32 H 0.707111 0.518204 0.325519 0.047 Uiso 1 1 calc R U . . .
C29 C 1.0871(3) 0.4374(4) 0.3723(3) 0.0401(14) Uani 1 1 d . . . . .
H29 H 1.141709 0.439835 0.366077 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5945(3) -0.1114(4) 0.5162(3) 0.0414(14) Uani 1 1 d . . . . .
H7 H 0.585621 -0.132467 0.473137 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5939(3) -0.1682(4) 0.5671(3) 0.0421(15) Uani 1 1 d . . . . .
H6 H 0.584402 -0.227996 0.559289 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4120(4) 0.2621(4) 0.6427(3) 0.0413(14) Uani 1 1 d . . . . .
H11 H 0.365209 0.292191 0.651346 0.050 Uiso 1 1 calc R U . . .
C51 C 0.9771(3) 0.2267(4) 0.6492(3) 0.0384(14) Uani 1 1 d . . . . .
C30 C 1.0328(3) 0.4649(4) 0.3240(3) 0.0432(15) Uani 1 1 d . . . . .
H30 H 1.050061 0.486118 0.284258 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4921(3) 0.1347(4) 0.6540(3) 0.0349(13) Uani 1 1 d . . . . .
H9 H 0.500406 0.077636 0.670180 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7393(4) 0.1847(4) 0.7800(3) 0.0395(14) Uani 1 1 d . . . . .
H17 H 0.726910 0.217779 0.816675 0.047 Uiso 1 1 calc R U . . .
C28 C 1.0616(3) 0.4064(4) 0.4293(3) 0.0438(15) Uani 1 1 d . . . . .
H28 H 1.099010 0.386642 0.462171 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8112(4) 0.1439(4) 0.7792(3) 0.0418(15) Uani 1 1 d . . . . .
H16 H 0.847691 0.148114 0.815959 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6727(4) 0.4451(5) 0.2469(3) 0.0509(17) Uani 1 1 d . . . . .
H33 H 0.634916 0.484994 0.228708 0.061 Uiso 1 1 calc R U . . .
C42 C 0.6234(3) 0.1055(4) 0.3093(3) 0.0412(14) Uani 1 1 d . . . . .
C34 C 0.6849(4) 0.3677(5) 0.2161(3) 0.0465(16) Uani 1 1 d . . . . .
H34 H 0.656129 0.354944 0.176268 0.056 Uiso 1 1 calc R U . . .
C10 C 0.4244(3) 0.1793(4) 0.6661(3) 0.0404(14) Uani 1 1 d . . . . .
H10 H 0.386115 0.152611 0.690791 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8482(4) -0.0676(4) 0.4996(4) 0.0517(17) Uani 1 1 d . . . . .
C37 C 0.9654(4) 0.1424(5) 0.3501(4) 0.0503(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O4 2.421(4) . ?
Eu1 O7 2.421(3) . ?
Eu1 O1 2.308(3) . ?
Eu1 O3 2.426(3) . ?
Eu1 O6 2.449(3) . ?
Eu1 O8 2.381(3) . ?
Eu1 O5 2.371(3) . ?
Eu1 O2 2.307(3) . ?
P2 O2 1.489(4) . ?
P2 C19 1.802(5) . ?
P2 C20 1.783(5) . ?
P2 C21 1.796(5) . ?
P1 O1 1.492(4) . ?
P1 C1 1.804(5) . ?
P1 C2 1.803(5) . ?
P1 C3 1.791(5) . ?
O4 C40 1.241(6) . ?
O7 C48 1.251(6) . ?
O3 C38 1.255(6) . ?
O6 C45 1.247(6) . ?
O8 C50 1.253(6) . ?
O5 C43 1.250(6) . ?
F14 C47 1.315(6) . ?
F11 C46 1.307(7) . ?
F18 C51 1.325(7) . ?
F17 C51 1.319(7) . ?
F13 C47 1.313(7) . ?
F4 C41 1.319(7) . ?
F1 C37 1.325(7) . ?
F10 C46 1.305(7) . ?
F15 C47 1.330(6) . ?
F8 C42 1.305(8) . ?
F16 C51 1.330(7) . ?
F7 C42 1.296(7) . ?
C19 C22 1.395(7) . ?
C19 C26 1.389(7) . ?
F3 C37 1.315(8) . ?
F2 C37 1.339(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(8) . ?
F5 C41 1.344(9) . ?
F9 C42 1.327(7) . ?
F12 C46 1.323(6) . ?
C48 C49 1.395(7) . ?
C48 C47 1.531(7) . ?
C40 C39 1.388(8) . ?
C40 C41 1.527(8) . ?
C43 C44 1.385(8) . ?
C43 C42 1.540(7) . ?
C20 C31 1.388(7) . ?
C20 C27 1.389(7) . ?
C45 C44 1.390(8) . ?
C45 C46 1.557(7) . ?
C36 H36 0.9500 . ?
C36 C21 1.397(8) . ?
C36 C35 1.387(7) . ?
C21 C32 1.382(8) . ?
F6 C41 1.300(8) . ?
C50 C49 1.378(8) . ?
C50 C51 1.545(7) . ?
C1 C4 1.388(7) . ?
C1 C8 1.393(7) . ?
C13 H13 0.9500 . ?
C13 C2 1.384(8) . ?
C13 C12 1.392(8) . ?
C2 C9 1.382(7) . ?
C49 H49 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C38 C39 1.377(8) . ?
C38 C37 1.534(8) . ?
C44 H44 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C3 C14 1.409(7) . ?
C3 C18 1.393(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(8) . ?
C39 H39 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.377(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(7) . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.375(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C29 C28 1.369(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.372(9) . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.378(9) . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.381(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(9) . ?
C28 H28 0.9500 . ?
C16 H16 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Eu1 O3 70.75(12) . . ?
O4 Eu1 O6 140.19(12) . . ?
O7 Eu1 O4 123.71(12) . . ?
O7 Eu1 O3 140.25(12) . . ?
O7 Eu1 O6 72.87(11) . . ?
O1 Eu1 O4 73.41(12) . . ?
O1 Eu1 O7 73.76(12) . . ?
O1 Eu1 O3 141.28(12) . . ?
O1 Eu1 O6 78.82(12) . . ?
O1 Eu1 O8 102.92(12) . . ?
O1 Eu1 O5 83.98(12) . . ?
O3 Eu1 O6 122.13(12) . . ?
O8 Eu1 O4 73.41(12) . . ?
O8 Eu1 O7 71.09(11) . . ?
O8 Eu1 O3 80.49(12) . . ?
O8 Eu1 O6 141.67(11) . . ?
O5 Eu1 O4 78.26(12) . . ?
O5 Eu1 O7 140.37(12) . . ?
O5 Eu1 O3 74.93(12) . . ?
O5 Eu1 O6 70.88(11) . . ?
O5 Eu1 O8 147.29(12) . . ?
O2 Eu1 O4 141.99(12) . . ?
O2 Eu1 O7 77.09(12) . . ?
O2 Eu1 O1 143.95(12) . . ?
O2 Eu1 O3 74.15(12) . . ?
O2 Eu1 O6 72.62(12) . . ?
O2 Eu1 O8 86.97(12) . . ?
O2 Eu1 O5 106.31(12) . . ?
O2 P2 C19 110.3(2) . . ?
O2 P2 C20 109.2(2) . . ?
O2 P2 C21 112.5(2) . . ?
C20 P2 C19 109.3(2) . . ?
C20 P2 C21 108.2(2) . . ?
C21 P2 C19 107.3(2) . . ?
O1 P1 C1 110.6(2) . . ?
O1 P1 C2 109.7(2) . . ?
O1 P1 C3 113.2(2) . . ?
C2 P1 C1 109.0(2) . . ?
C3 P1 C1 106.7(2) . . ?
C3 P1 C2 107.5(2) . . ?
C40 O4 Eu1 135.7(3) . . ?
C48 O7 Eu1 135.4(3) . . ?
P1 O1 Eu1 153.0(2) . . ?
C38 O3 Eu1 135.5(3) . . ?
C45 O6 Eu1 134.3(3) . . ?
C50 O8 Eu1 136.0(3) . . ?
C43 O5 Eu1 136.5(3) . . ?
P2 O2 Eu1 153.4(2) . . ?
C22 C19 P2 117.9(4) . . ?
C26 C19 P2 122.1(4) . . ?
C26 C19 C22 120.0(5) . . ?
C19 C22 H22 120.4 . . ?
C23 C22 C19 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
O7 C48 C49 127.8(5) . . ?
O7 C48 C47 113.3(4) . . ?
C49 C48 C47 118.9(4) . . ?
O4 C40 C39 128.3(5) . . ?
O4 C40 C41 113.9(5) . . ?
C39 C40 C41 117.8(5) . . ?
O5 C43 C44 129.2(5) . . ?
O5 C43 C42 112.6(5) . . ?
C44 C43 C42 118.3(5) . . ?
C31 C20 P2 123.0(4) . . ?
C31 C20 C27 119.0(5) . . ?
C27 C20 P2 118.1(4) . . ?
O6 C45 C44 128.8(5) . . ?
O6 C45 C46 113.4(5) . . ?
C44 C45 C46 117.7(5) . . ?
C21 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C21 120.0(5) . . ?
C36 C21 P2 118.0(4) . . ?
C32 C21 P2 122.6(4) . . ?
C32 C21 C36 119.3(5) . . ?
O8 C50 C49 129.0(5) . . ?
O8 C50 C51 112.5(5) . . ?
C49 C50 C51 118.5(5) . . ?
C4 C1 P1 121.8(4) . . ?
C4 C1 C8 120.0(5) . . ?
C8 C1 P1 118.1(4) . . ?
C2 C13 H13 120.1 . . ?
C2 C13 C12 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C13 C2 P1 117.7(4) . . ?
C9 C2 P1 122.1(4) . . ?
C9 C2 C13 120.3(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.7(5) . . ?
C50 C49 H49 119.6 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
O3 C38 C39 128.0(5) . . ?
O3 C38 C37 113.1(5) . . ?
C39 C38 C37 118.8(5) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C1 C4 H4 119.9 . . ?
C5 C4 C1 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C14 C3 P1 118.1(4) . . ?
C18 C3 P1 122.5(4) . . ?
C18 C3 C14 119.3(5) . . ?
C1 C8 H8 120.5 . . ?
C7 C8 C1 118.9(5) . . ?
C7 C8 H8 120.5 . . ?
C40 C39 H39 119.1 . . ?
C38 C39 C40 121.7(5) . . ?
C38 C39 H39 119.1 . . ?
C20 C31 H31 119.6 . . ?
C30 C31 C20 120.9(5) . . ?
C30 C31 H31 119.6 . . ?
C3 C14 H14 119.9 . . ?
C15 C14 C3 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C27 H27 120.3 . . ?
C28 C27 C20 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C3 C18 H18 120.0 . . ?
C17 C18 C3 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C26 H26 120.0 . . ?
C25 C26 C19 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
F14 C47 F15 105.8(5) . . ?
F14 C47 C48 111.0(4) . . ?
F13 C47 F14 106.9(5) . . ?
F13 C47 F15 107.8(5) . . ?
F13 C47 C48 112.0(5) . . ?
F15 C47 C48 112.9(5) . . ?
F11 C46 F12 106.7(5) . . ?
F11 C46 C45 111.6(4) . . ?
F10 C46 F11 108.4(5) . . ?
F10 C46 F12 106.9(5) . . ?
F10 C46 C45 110.5(5) . . ?
F12 C46 C45 112.4(5) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.1 . . ?
C21 C32 H32 119.9 . . ?
C21 C32 C33 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
F18 C51 F16 106.3(5) . . ?
F18 C51 C50 112.1(5) . . ?
F17 C51 F18 107.0(5) . . ?
F17 C51 F16 108.3(5) . . ?
F17 C51 C50 110.1(5) . . ?
F16 C51 C50 112.8(5) . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C2 C9 H9 120.3 . . ?
C10 C9 C2 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
F8 C42 F9 104.4(5) . . ?
F8 C42 C43 111.8(5) . . ?
F7 C42 F8 106.2(6) . . ?
F7 C42 F9 108.3(5) . . ?
F7 C42 C43 112.5(5) . . ?
F9 C42 C43 113.1(5) . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
F4 C41 F5 104.2(5) . . ?
F4 C41 C40 115.4(5) . . ?
F5 C41 C40 108.7(6) . . ?
F6 C41 F4 108.8(6) . . ?
F6 C41 F5 105.9(6) . . ?
F6 C41 C40 113.0(5) . . ?
F1 C37 F2 105.0(6) . . ?
F1 C37 C38 114.1(5) . . ?
F3 C37 F1 108.0(6) . . ?
F3 C37 F2 108.0(6) . . ?
F3 C37 C38 112.1(6) . . ?
F2 C37 C38 109.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O4 C40 C39 3.2(9) . . . . ?
Eu1 O4 C40 C41 -175.8(4) . . . . ?
Eu1 O7 C48 C49 -1.3(8) . . . . ?
Eu1 O7 C48 C47 178.6(3) . . . . ?
Eu1 O3 C38 C39 -1.9(9) . . . . ?
Eu1 O3 C38 C37 176.6(4) . . . . ?
Eu1 O6 C45 C44 4.3(8) . . . . ?
Eu1 O6 C45 C46 -178.4(3) . . . . ?
Eu1 O8 C50 C49 -2.1(9) . . . . ?
Eu1 O8 C50 C51 178.0(3) . . . . ?
Eu1 O5 C43 C44 6.7(9) . . . . ?
Eu1 O5 C43 C42 -174.3(4) . . . . ?
P2 C19 C22 C23 -179.5(4) . . . . ?
P2 C19 C26 C25 179.2(4) . . . . ?
P2 C20 C31 C30 179.6(5) . . . . ?
P2 C20 C27 C28 179.8(5) . . . . ?
P2 C21 C32 C33 -178.2(5) . . . . ?
P1 C1 C4 C5 -179.1(4) . . . . ?
P1 C1 C8 C7 179.1(4) . . . . ?
P1 C2 C9 C10 178.8(4) . . . . ?
P1 C3 C14 C15 179.2(4) . . . . ?
P1 C3 C18 C17 -177.9(4) . . . . ?
O4 C40 C39 C38 -2.8(9) . . . . ?
O4 C40 C41 F4 -166.9(6) . . . . ?
O4 C40 C41 F5 76.5(7) . . . . ?
O4 C40 C41 F6 -40.7(8) . . . . ?
O7 C48 C49 C50 0.7(9) . . . . ?
O7 C48 C47 F14 -56.4(6) . . . . ?
O7 C48 C47 F13 63.0(6) . . . . ?
O7 C48 C47 F15 -175.0(5) . . . . ?
O1 P1 C1 C4 153.7(4) . . . . ?
O1 P1 C1 C8 -23.3(5) . . . . ?
O1 P1 C2 C13 -23.2(5) . . . . ?
O1 P1 C2 C9 157.3(4) . . . . ?
O1 P1 C3 C14 -61.1(5) . . . . ?
O1 P1 C3 C18 117.1(4) . . . . ?
O3 C38 C39 C40 2.1(10) . . . . ?
O3 C38 C37 F1 179.6(6) . . . . ?
O3 C38 C37 F3 56.5(8) . . . . ?
O3 C38 C37 F2 -63.2(7) . . . . ?
O6 C45 C44 C43 -3.1(9) . . . . ?
O6 C45 C46 F11 50.3(6) . . . . ?
O6 C45 C46 F10 -70.4(6) . . . . ?
O6 C45 C46 F12 170.2(5) . . . . ?
O8 C50 C49 C48 1.0(9) . . . . ?
O8 C50 C51 F18 -40.9(7) . . . . ?
O8 C50 C51 F17 78.2(6) . . . . ?
O8 C50 C51 F16 -160.8(5) . . . . ?
O5 C43 C44 C45 -2.4(9) . . . . ?
O5 C43 C42 F8 45.9(7) . . . . ?
O5 C43 C42 F7 -73.5(7) . . . . ?
O5 C43 C42 F9 163.4(5) . . . . ?
O2 P2 C19 C22 -21.5(4) . . . . ?
O2 P2 C19 C26 159.3(4) . . . . ?
O2 P2 C20 C31 154.0(5) . . . . ?
O2 P2 C20 C27 -25.4(5) . . . . ?
O2 P2 C21 C36 -55.6(4) . . . . ?
O2 P2 C21 C32 121.7(5) . . . . ?
C19 P2 O2 Eu1 128.5(4) . . . . ?
C19 P2 C20 C31 -85.4(5) . . . . ?
C19 P2 C20 C27 95.3(5) . . . . ?
C19 P2 C21 C36 -177.0(4) . . . . ?
C19 P2 C21 C32 0.3(5) . . . . ?
C19 C22 C23 C24 0.1(8) . . . . ?
C22 C19 C26 C25 0.0(7) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C20 P2 O2 Eu1 -111.4(5) . . . . ?
C20 P2 C19 C22 -141.5(4) . . . . ?
C20 P2 C19 C26 39.3(5) . . . . ?
C20 P2 C21 C36 65.2(4) . . . . ?
C20 P2 C21 C32 -117.5(5) . . . . ?
C20 C31 C30 C29 0.6(10) . . . . ?
C20 C27 C28 C29 0.6(10) . . . . ?
C36 C21 C32 C33 -0.9(9) . . . . ?
C36 C35 C34 C33 -1.1(9) . . . . ?
C21 P2 O2 Eu1 8.7(5) . . . . ?
C21 P2 C19 C22 101.4(4) . . . . ?
C21 P2 C19 C26 -77.8(4) . . . . ?
C21 P2 C20 C31 31.2(5) . . . . ?
C21 P2 C20 C27 -148.2(4) . . . . ?
C21 C36 C35 C34 0.0(8) . . . . ?
C21 C32 C33 C34 -0.2(10) . . . . ?
C1 P1 O1 Eu1 -114.9(5) . . . . ?
C1 P1 C2 C13 -144.4(4) . . . . ?
C1 P1 C2 C9 36.1(5) . . . . ?
C1 P1 C3 C14 60.7(4) . . . . ?
C1 P1 C3 C18 -121.0(5) . . . . ?
C1 C4 C5 C6 1.0(9) . . . . ?
C1 C8 C7 C6 -0.8(9) . . . . ?
C13 C2 C9 C10 -0.6(8) . . . . ?
C13 C12 C11 C10 0.3(9) . . . . ?
C2 P1 O1 Eu1 124.9(5) . . . . ?
C2 P1 C1 C4 -85.6(5) . . . . ?
C2 P1 C1 C8 97.4(4) . . . . ?
C2 P1 C3 C14 177.6(4) . . . . ?
C2 P1 C3 C18 -4.2(5) . . . . ?
C2 C13 C12 C11 -0.7(9) . . . . ?
C2 C9 C10 C11 0.1(9) . . . . ?
C49 C48 C47 F14 123.6(5) . . . . ?
C49 C48 C47 F13 -117.0(6) . . . . ?
C49 C48 C47 F15 5.0(7) . . . . ?
C49 C50 C51 F18 139.3(5) . . . . ?
C49 C50 C51 F17 -101.7(6) . . . . ?
C49 C50 C51 F16 19.3(8) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C44 C43 C42 F8 -135.0(6) . . . . ?
C44 C43 C42 F7 105.6(6) . . . . ?
C44 C43 C42 F9 -17.5(8) . . . . ?
C44 C45 C46 F11 -132.0(5) . . . . ?
C44 C45 C46 F10 107.3(6) . . . . ?
C44 C45 C46 F12 -12.1(8) . . . . ?
C4 C1 C8 C7 2.1(8) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C3 P1 O1 Eu1 4.8(6) . . . . ?
C3 P1 C1 C4 30.2(5) . . . . ?
C3 P1 C1 C8 -146.7(4) . . . . ?
C3 P1 C2 C13 100.2(4) . . . . ?
C3 P1 C2 C9 -79.2(5) . . . . ?
C3 C14 C15 C16 -0.9(8) . . . . ?
C3 C18 C17 C16 -1.4(8) . . . . ?
C8 C1 C4 C5 -2.2(8) . . . . ?
C8 C7 C6 C5 -0.3(9) . . . . ?
C39 C40 C41 F4 14.0(9) . . . . ?
C39 C40 C41 F5 -102.7(6) . . . . ?
C39 C40 C41 F6 140.1(6) . . . . ?
C39 C38 C37 F1 -1.7(9) . . . . ?
C39 C38 C37 F3 -124.8(6) . . . . ?
C39 C38 C37 F2 115.5(6) . . . . ?
C31 C20 C27 C28 0.5(9) . . . . ?
C14 C3 C18 C17 0.3(8) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C24 C25 C26 C19 0.5(8) . . . . ?
C27 C20 C31 C30 -1.0(9) . . . . ?
C18 C3 C14 C15 0.9(8) . . . . ?
C18 C17 C16 C15 1.4(9) . . . . ?
C26 C19 C22 C23 -0.4(7) . . . . ?
C35 C36 C21 P2 178.4(4) . . . . ?
C35 C36 C21 C32 1.0(8) . . . . ?
C12 C13 C2 P1 -178.6(4) . . . . ?
C12 C13 C2 C9 0.9(8) . . . . ?
C12 C11 C10 C9 0.0(9) . . . . ?
C47 C48 C49 C50 -179.2(5) . . . . ?
C46 C45 C44 C43 179.7(5) . . . . ?
C32 C33 C34 C35 1.2(10) . . . . ?
C51 C50 C49 C48 -179.1(5) . . . . ?
C30 C29 C28 C27 -1.0(10) . . . . ?
C28 C29 C30 C31 0.4(10) . . . . ?
C42 C43 C44 C45 178.7(5) . . . . ?
C41 C40 C39 C38 176.2(6) . . . . ?
C37 C38 C39 C40 -176.3(6) . . . . ?

_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_3-a
_database_code_depnum_ccdc_archive 'CCDC 2291955'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H29 As2 Eu F18 O8, 0.499(C H Cl3)'
_chemical_formula_sum            'C51.50 H29.50 As2 Cl1.50 Eu F18 O8'
_chemical_formula_weight         1473.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         Gd1As2C52H30O8F18Cl3
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6740(5)
_cell_length_b                   34.1699(12)
_cell_length_c                   12.9216(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.548(3)
_cell_angle_gamma                90
_cell_volume                     5593.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10206
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.7160
_cell_measurement_theta_min      2.8610
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2876
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 34 -7 0.1253
-7 18 16 0.1707
10 -32 9 0.1481
12 -36 -2 0.1793
5 -11 -17 0.1355
-17 2 -6 0.1030
-18 0 4 0.1628
6 -4 17 0.1403
17 -1 4 0.1264
13 2 -13 0.1543
-15 -28 0 0.1075
-12 -21 -11 0.1518
15 28 0 0.1140
1 -2 18 0.1371
4 47 2 0.1108
-4 -47 -2 0.1531

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
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
-10.6113 34.2687 -6.5494 -0.0000 -0.9095 -0.4158
-7.0923 17.5553 15.5313 -0.0000 -0.5722 0.8201
9.6827 -32.0991 9.0630 0.0000 0.8354 0.5496
11.8469 -35.7323 -2.0917 0.0000 0.9985 -0.0545
5.1878 -11.3169 -17.0345 0.0000 0.4084 -0.9128
-16.8211 1.5829 -5.6301 0.7050 -0.6348 -0.3162
-17.5756 -0.3144 3.7515 0.7281 -0.6556 0.2000
6.2754 -3.5985 16.8231 -0.2760 0.2485 0.9285
17.3969 -1.1878 3.6241 -0.7272 0.6548 0.2060
12.7147 2.3537 -13.1211 -0.5176 0.4660 -0.7176
-14.5379 -27.9818 -0.1603 0.9941 -0.1045 0.0303
-11.6240 -20.5851 -11.1023 0.8107 -0.0852 -0.5792
14.5379 27.9768 0.1917 -0.9941 0.1045 -0.0286
0.6515 -1.7059 18.1720 -0.0709 0.0074 0.9975
3.8406 46.7654 1.8545 -0.8087 -0.5875 0.0294
-3.8445 -46.8052 -1.7071 0.8088 0.5877 -0.0213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.575
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 108.10   0.15    2.00    --   30.00  54.00 -60.00 1214
  2  ω      9.00  35.10   0.15    2.00    --   30.00  54.00  60.00  174
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0419694000
_diffrn_orient_matrix_UB_12      -0.0136993000
_diffrn_orient_matrix_UB_13      -0.0036805000
_diffrn_orient_matrix_UB_21      0.0370732000
_diffrn_orient_matrix_UB_22      -0.0155138000
_diffrn_orient_matrix_UB_23      -0.0023757000
_diffrn_orient_matrix_UB_31      0.0003332000
_diffrn_orient_matrix_UB_32      -0.0015691000
_diffrn_orient_matrix_UB_33      0.0547305000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9262
_reflns_number_total             11423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.041
_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)+(0.0475P)²+7.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Cl2)=Sof(Cl1)=Sof(Cl3)=Sof(C51)=Sof(H51)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C51(H51)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C38(H38), C43(H43), C48(H48), C32(H32), C25(H25), C16(H16),
 C13(H13), C31(H31), C33(H33), C17(H17), C29(H29), C21(H21), C7(H7), C22(H22),
 C15(H15), C30(H30), C24(H24), C10(H10), C9(H9), C8(H8), C36(H36), C14(H14),
 C34(H34), C18(H18), C19(H19), C20(H20), C23(H23), C35(H35)
;
_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 0.63613(2) 0.64452(2) 0.65722(2) 0.02267(7) Uani 1 1 d . . . . .
As1 As 0.42215(4) 0.66792(2) 0.46319(4) 0.02775(12) Uani 1 1 d . . . . .
As2 As 0.70646(4) 0.53567(2) 0.62956(4) 0.02773(12) Uani 1 1 d . . . . .
O8 O 0.6520(3) 0.70609(9) 0.5645(2) 0.0301(7) Uani 1 1 d . . . . .
F16 F 0.6670(3) 0.80668(8) 0.5248(2) 0.0466(8) Uani 1 1 d . . . . .
O4 O 0.8149(3) 0.66408(9) 0.6896(2) 0.0302(7) Uani 1 1 d . . . . .
O7 O 0.6028(3) 0.69744(9) 0.7727(2) 0.0312(7) Uani 1 1 d . . . . .
O2 O 0.6487(2) 0.57789(9) 0.6544(3) 0.0315(7) Uani 1 1 d . . . . .
O6 O 0.4753(2) 0.63048(9) 0.7472(2) 0.0303(7) Uani 1 1 d . . . . .
O1 O 0.5030(3) 0.64062(9) 0.5361(2) 0.0308(7) Uani 1 1 d . . . . .
F17 F 0.7931(2) 0.76768(9) 0.4912(3) 0.0502(8) Uani 1 1 d . . . . .
O3 O 0.7368(3) 0.63039(10) 0.5042(2) 0.0332(7) Uani 1 1 d . . . . .
F3 F 0.8781(3) 0.59496(9) 0.3540(3) 0.0535(9) Uani 1 1 d . . . . .
O5 O 0.6861(3) 0.62289(9) 0.8312(2) 0.0318(7) Uani 1 1 d . . . . .
F11 F 0.2785(2) 0.60673(11) 0.7808(3) 0.0591(10) Uani 1 1 d . . . . .
F18 F 0.6423(3) 0.76060(9) 0.4151(2) 0.0522(9) Uani 1 1 d . . . . .
F2 F 0.9187(3) 0.65422(10) 0.3179(2) 0.0525(8) Uani 1 1 d . . . . .
F13 F 0.4867(3) 0.75248(11) 0.8912(3) 0.0580(9) Uani 1 1 d . . . . .
F14 F 0.6348(3) 0.73489(11) 0.9536(2) 0.0609(10) Uani 1 1 d . . . . .
F15 F 0.6201(3) 0.79030(9) 0.8810(3) 0.0694(12) Uani 1 1 d . . . . .
F1 F 0.7577(3) 0.63454(14) 0.3008(3) 0.0723(12) Uani 1 1 d . . . . .
F5 F 1.0095(3) 0.67297(12) 0.7781(3) 0.0787(12) Uani 1 1 d . . . . .
F12 F 0.3064(3) 0.65528(14) 0.8771(4) 0.0975(17) Uani 1 1 d . . . . .
F4 F 0.9574(4) 0.72677(11) 0.7172(3) 0.0862(14) Uani 1 1 d . . . . .
C1 C 0.2962(4) 0.64071(13) 0.4223(4) 0.0339(11) Uani 1 1 d . . . . .
C44 C 0.4555(4) 0.61899(14) 0.8352(4) 0.0310(10) Uani 1 1 d . . . . .
F6 F 1.0687(3) 0.69470(19) 0.6347(4) 0.123(2) Uani 1 1 d . . . . .
C12 C 0.3750(4) 0.65870(14) 0.2587(4) 0.0335(11) Uani 1 1 d . . . . .
C3 C 0.3932(4) 0.71740(13) 0.5258(4) 0.0293(10) Uani 1 1 d . . . . .
C6 C 0.8555(4) 0.53869(14) 0.6578(4) 0.0323(10) Uani 1 1 d . . . . .
F8 F 0.7653(5) 0.56610(15) 0.9621(4) 0.1132(19) Uani 1 1 d . . . . .
C47 C 0.6141(4) 0.73388(13) 0.7712(4) 0.0285(10) Uani 1 1 d . . . . .
C42 C 0.6356(4) 0.60993(14) 0.9046(4) 0.0361(11) Uani 1 1 d . . . . .
C28 C 0.5913(4) 0.45521(14) 0.4257(4) 0.0371(12) Uani 1 1 d . . . . .
H28 H 0.556027 0.430888 0.433374 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6757(3) 0.51251(13) 0.4975(4) 0.0295(10) Uani 1 1 d . . . . .
C39 C 0.8915(4) 0.67078(13) 0.6323(4) 0.0335(11) Uani 1 1 d . . . . .
C38 C 0.9023(4) 0.66273(14) 0.5286(4) 0.0365(11) Uani 1 1 d . . . . .
H38 H 0.963975 0.670957 0.494576 0.044 Uiso 1 1 calc R U . . .
C49 C 0.6580(4) 0.74137(13) 0.5913(4) 0.0292(10) Uani 1 1 d . . . . .
C2 C 0.4580(4) 0.67328(13) 0.3207(4) 0.0302(10) Uani 1 1 d . . . . .
F10 F 0.3136(3) 0.5991(2) 0.9408(4) 0.121(2) Uani 1 1 d . . . . .
C26 C 0.6010(4) 0.46677(13) 0.6212(4) 0.0339(11) Uani 1 1 d . . . . .
C43 C 0.5253(4) 0.60715(15) 0.9139(4) 0.0394(12) Uani 1 1 d . . . . .
H43 H 0.497772 0.596872 0.975944 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2880(4) 0.63977(14) 0.3147(4) 0.0366(12) Uani 1 1 d . . . . .
C48 C 0.6435(4) 0.75712(13) 0.6889(4) 0.0308(10) Uani 1 1 d . . . . .
H48 H 0.653908 0.784371 0.699512 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8233(4) 0.64258(13) 0.4732(4) 0.0301(10) Uani 1 1 d . . . . .
C32 C 0.8986(4) 0.57023(14) 0.7108(4) 0.0371(11) Uani 1 1 d . . . . .
H32 H 0.854298 0.590527 0.734847 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5414(4) 0.43492(14) 0.6537(5) 0.0398(12) Uani 1 1 d . . . . .
H25 H 0.512093 0.417004 0.604554 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5483(4) 0.68901(14) 0.2803(4) 0.0358(11) Uani 1 1 d . . . . .
H16 H 0.604395 0.698119 0.324224 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6412(4) 0.49231(13) 0.6973(4) 0.0336(11) Uani 1 1 d . . . . .
F9 F 0.7704(5) 0.62014(14) 1.0285(4) 0.122(2) Uani 1 1 d . . . . .
C27 C 0.6218(4) 0.47681(14) 0.5128(4) 0.0333(11) Uani 1 1 d . . . . .
C13 C 0.3839(5) 0.66127(16) 0.1523(4) 0.0438(13) Uani 1 1 d . . . . .
H13 H 0.328708 0.651672 0.108005 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6982(4) 0.52620(15) 0.4008(4) 0.0358(11) Uani 1 1 d . . . . .
H31 H 0.735368 0.550113 0.392757 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0057(4) 0.57212(16) 0.7287(5) 0.0455(13) Uani 1 1 d . . . . .
H33 H 1.035537 0.593970 0.764265 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3943(4) 0.75076(14) 0.4648(4) 0.0416(12) Uani 1 1 d . . . . .
H17 H 0.410642 0.748896 0.393618 0.050 Uiso 1 1 calc R U . . .
C29 C 0.6124(4) 0.46932(15) 0.3275(4) 0.0418(13) Uani 1 1 d . . . . .
H29 H 0.589935 0.454697 0.268417 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6891(4) 0.76945(14) 0.5048(4) 0.0348(11) Uani 1 1 d . . . . .
C46 C 0.5889(4) 0.75332(14) 0.8748(4) 0.0350(11) Uani 1 1 d . . . . .
C21 C 0.3690(4) 0.71913(16) 0.6287(4) 0.0405(12) Uani 1 1 d . . . . .
H21 H 0.368372 0.696062 0.669695 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2238(4) 0.62248(14) 0.4849(4) 0.0399(12) Uani 1 1 d . . . . .
H7 H 0.230750 0.623860 0.558222 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6266(4) 0.48705(15) 0.8000(4) 0.0426(13) Uani 1 1 d . . . . .
H22 H 0.656498 0.504701 0.849474 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5545(5) 0.69107(15) 0.1734(4) 0.0425(13) Uani 1 1 d . . . . .
H15 H 0.615737 0.701773 0.143408 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6655(4) 0.50424(16) 0.3143(4) 0.0408(12) Uani 1 1 d . . . . .
H30 H 0.679770 0.513308 0.246612 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5254(4) 0.42979(15) 0.7584(5) 0.0484(15) Uani 1 1 d . . . . .
H24 H 0.484785 0.408134 0.780472 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9845(5) 0.69124(19) 0.6901(5) 0.0509(15) Uani 1 1 d . . . . .
C52 C 0.8439(4) 0.63197(16) 0.3604(4) 0.0402(12) Uani 1 1 d . . . . .
F7 F 0.6568(4) 0.5799(2) 1.0707(4) 0.153(3) Uani 1 1 d . . . . .
C10 C 0.2046(4) 0.61908(17) 0.2687(5) 0.0492(15) Uani 1 1 d . . . . .
H10 H 0.197362 0.617627 0.195439 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1324(4) 0.60062(17) 0.3307(5) 0.0530(16) Uani 1 1 d . . . . .
H9 H 0.075603 0.586536 0.298974 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1407(4) 0.60213(16) 0.4375(5) 0.0510(15) Uani 1 1 d . . . . .
H8 H 0.089867 0.589327 0.478231 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3374(4) 0.61935(19) 0.8590(4) 0.0451(13) Uani 1 1 d . . . . .
C36 C 0.9194(4) 0.50885(16) 0.6247(5) 0.0543(16) Uani 1 1 d . . . . .
H36 H 0.889697 0.487094 0.588525 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7049(5) 0.59543(18) 0.9949(4) 0.0472(14) Uani 1 1 d . . . . .
C14 C 0.4729(5) 0.67777(16) 0.1103(4) 0.0482(14) Uani 1 1 d . . . . .
H14 H 0.477635 0.679941 0.037281 0.058 Uiso 1 1 calc R U . . .
C34 C 1.0706(4) 0.54239(17) 0.6951(5) 0.0492(14) Uani 1 1 d . . . . .
H34 H 1.144745 0.543977 0.707172 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3717(5) 0.78641(16) 0.5073(5) 0.0511(15) Uani 1 1 d . . . . .
H18 H 0.372308 0.809392 0.465980 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3478(5) 0.78864(17) 0.6118(5) 0.0508(15) Uani 1 1 d . . . . .
H19 H 0.333208 0.813319 0.642066 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3454(5) 0.75516(18) 0.6715(4) 0.0491(14) Uani 1 1 d . . . . .
H20 H 0.327423 0.756839 0.742296 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5669(5) 0.45520(16) 0.8312(5) 0.0515(15) Uani 1 1 d . . . . .
H23 H 0.554799 0.451042 0.902596 0.062 Uiso 1 1 calc R U . . .
C35 C 1.0282(5) 0.51082(19) 0.6446(6) 0.0623(18) Uani 1 1 d . . . . .
H35 H 1.072595 0.490144 0.623048 0.075 Uiso 1 1 calc R U . . .
Cl2 Cl 1.0468(4) 0.60590(12) 1.0167(3) 0.0832(15) Uani 0.499(5) 1 d . . P . .
Cl1 Cl 0.9606(8) 0.5463(3) 1.1350(5) 0.214(5) Uani 0.499(5) 1 d . . P . .
Cl3 Cl 1.1393(7) 0.53366(19) 1.0232(10) 0.243(6) Uani 0.499(5) 1 d . . P . .
C51 C 1.0299(13) 0.5552(5) 1.0350(11) 0.083(5) Uani 0.499(5) 1 d . . P . .
H51 H 0.985295 0.546320 0.974480 0.100 Uiso 0.499(5) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O8 2.432(3) . ?
Eu1 O4 2.388(3) . ?
Eu1 O7 2.389(3) . ?
Eu1 O2 2.283(3) . ?
Eu1 O6 2.422(3) . ?
Eu1 O1 2.273(3) . ?
Eu1 O3 2.431(3) . ?
Eu1 O5 2.435(3) . ?
As1 O1 1.660(3) . ?
As1 C1 1.910(5) . ?
As1 C3 1.914(4) . ?
As1 C2 1.918(5) . ?
As2 O2 1.653(3) . ?
As2 C6 1.917(5) . ?
As2 C5 1.912(5) . ?
As2 C4 1.919(5) . ?
O8 C49 1.256(5) . ?
F16 C50 1.329(5) . ?
O4 C39 1.259(6) . ?
O7 C47 1.253(5) . ?
O6 C44 1.235(6) . ?
F17 C50 1.336(6) . ?
O3 C37 1.249(6) . ?
F3 C52 1.340(6) . ?
O5 C42 1.240(6) . ?
F11 C45 1.313(6) . ?
F18 C50 1.323(6) . ?
F2 C52 1.344(6) . ?
F13 C46 1.319(6) . ?
F14 C46 1.319(6) . ?
F15 C46 1.326(6) . ?
F1 C52 1.323(6) . ?
F5 C40 1.328(7) . ?
F12 C45 1.312(7) . ?
F4 C40 1.312(7) . ?
C1 C11 1.391(7) . ?
C1 C7 1.387(7) . ?
C44 C43 1.389(7) . ?
C44 C45 1.537(7) . ?
F6 C40 1.305(7) . ?
C12 C2 1.396(7) . ?
C12 C11 1.485(8) . ?
C12 C13 1.385(7) . ?
C3 C17 1.386(7) . ?
C3 C21 1.373(7) . ?
C6 C32 1.382(7) . ?
C6 C36 1.377(7) . ?
F8 C41 1.337(7) . ?
C47 C48 1.386(6) . ?
C47 C46 1.536(7) . ?
C42 C43 1.410(7) . ?
C42 C41 1.524(7) . ?
C28 C27 1.392(7) . ?
C28 C29 1.390(8) . ?
C5 C27 1.414(6) . ?
C5 C31 1.371(7) . ?
C39 C38 1.377(7) . ?
C39 C40 1.545(7) . ?
C38 C37 1.397(7) . ?
C49 C48 1.388(7) . ?
C49 C50 1.532(7) . ?
C2 C16 1.380(7) . ?
F10 C45 1.305(7) . ?
C26 C25 1.396(7) . ?
C26 C4 1.400(7) . ?
C26 C27 1.473(7) . ?
C11 C10 1.391(7) . ?
C37 C52 1.530(7) . ?
C32 C33 1.372(7) . ?
C25 C24 1.385(8) . ?
C16 C15 1.387(7) . ?
C4 C22 1.357(7) . ?
F9 C41 1.253(7) . ?
C13 C14 1.385(8) . ?
C31 C30 1.400(7) . ?
C33 C34 1.384(8) . ?
C17 C18 1.370(7) . ?
C29 C30 1.383(7) . ?
C21 C20 1.386(7) . ?
C7 C8 1.390(8) . ?
C22 C23 1.391(8) . ?
C15 C14 1.377(8) . ?
C24 C23 1.374(9) . ?
F7 C41 1.284(7) . ?
C10 C9 1.385(9) . ?
C9 C8 1.381(9) . ?
C36 C35 1.398(8) . ?
C34 C35 1.363(8) . ?
C18 C19 1.393(8) . ?
C19 C20 1.381(8) . ?
Cl2 C51 1.762(18) . ?
Cl1 C51 1.610(18) . ?
Cl3 C51 1.581(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Eu1 O5 134.00(11) . . ?
O4 Eu1 O8 75.73(11) . . ?
O4 Eu1 O7 82.05(11) . . ?
O4 Eu1 O6 141.08(11) . . ?
O4 Eu1 O3 71.45(11) . . ?
O4 Eu1 O5 72.61(11) . . ?
O7 Eu1 O8 70.81(10) . . ?
O7 Eu1 O6 71.62(11) . . ?
O7 Eu1 O3 139.80(11) . . ?
O7 Eu1 O5 72.48(11) . . ?
O2 Eu1 O8 148.02(11) . . ?
O2 Eu1 O4 102.46(11) . . ?
O2 Eu1 O7 141.11(11) . . ?
O2 Eu1 O6 82.53(11) . . ?
O2 Eu1 O3 75.57(11) . . ?
O2 Eu1 O5 72.26(11) . . ?
O6 Eu1 O8 119.34(11) . . ?
O6 Eu1 O3 144.94(11) . . ?
O6 Eu1 O5 72.40(11) . . ?
O1 Eu1 O8 77.37(11) . . ?
O1 Eu1 O4 145.05(11) . . ?
O1 Eu1 O7 109.50(11) . . ?
O1 Eu1 O2 88.93(11) . . ?
O1 Eu1 O6 72.58(11) . . ?
O1 Eu1 O3 79.88(11) . . ?
O1 Eu1 O5 141.97(11) . . ?
O3 Eu1 O8 73.66(11) . . ?
O3 Eu1 O5 124.19(11) . . ?
O1 As1 C1 112.48(18) . . ?
O1 As1 C3 112.25(18) . . ?
O1 As1 C2 116.12(18) . . ?
C1 As1 C3 112.2(2) . . ?
C1 As1 C2 89.9(2) . . ?
C3 As1 C2 112.01(19) . . ?
O2 As2 C6 110.82(18) . . ?
O2 As2 C5 116.99(17) . . ?
O2 As2 C4 112.73(18) . . ?
C6 As2 C4 112.9(2) . . ?
C5 As2 C6 111.6(2) . . ?
C5 As2 C4 90.4(2) . . ?
C49 O8 Eu1 134.4(3) . . ?
C39 O4 Eu1 133.7(3) . . ?
C47 O7 Eu1 136.1(3) . . ?
As2 O2 Eu1 154.79(19) . . ?
C44 O6 Eu1 134.4(3) . . ?
As1 O1 Eu1 142.47(17) . . ?
C37 O3 Eu1 132.8(3) . . ?
C42 O5 Eu1 133.5(3) . . ?
C11 C1 As1 109.1(4) . . ?
C7 C1 As1 128.2(4) . . ?
C7 C1 C11 122.6(5) . . ?
O6 C44 C43 128.7(5) . . ?
O6 C44 C45 113.9(4) . . ?
C43 C44 C45 117.4(4) . . ?
C2 C12 C11 115.7(4) . . ?
C13 C12 C2 117.8(5) . . ?
C13 C12 C11 126.4(5) . . ?
C17 C3 As1 118.7(4) . . ?
C21 C3 As1 119.8(4) . . ?
C21 C3 C17 121.4(5) . . ?
C32 C6 As2 120.7(4) . . ?
C36 C6 As2 119.0(4) . . ?
C36 C6 C32 120.2(5) . . ?
O7 C47 C48 127.9(4) . . ?
O7 C47 C46 112.9(4) . . ?
C48 C47 C46 119.2(4) . . ?
O5 C42 C43 128.5(5) . . ?
O5 C42 C41 113.8(5) . . ?
C43 C42 C41 117.7(5) . . ?
C29 C28 C27 119.9(5) . . ?
C27 C5 As2 108.6(4) . . ?
C31 C5 As2 129.0(4) . . ?
C31 C5 C27 122.4(5) . . ?
O4 C39 C38 129.4(5) . . ?
O4 C39 C40 112.9(4) . . ?
C38 C39 C40 117.8(5) . . ?
C39 C38 C37 120.6(5) . . ?
O8 C49 C48 127.9(4) . . ?
O8 C49 C50 114.5(4) . . ?
C48 C49 C50 117.6(4) . . ?
C12 C2 As1 108.8(4) . . ?
C16 C2 As1 128.4(4) . . ?
C16 C2 C12 122.8(5) . . ?
C25 C26 C4 117.7(5) . . ?
C25 C26 C27 125.4(5) . . ?
C4 C26 C27 116.8(4) . . ?
C44 C43 C42 122.0(5) . . ?
C1 C11 C12 116.2(4) . . ?
C10 C11 C1 118.3(5) . . ?
C10 C11 C12 125.3(5) . . ?
C47 C48 C49 121.3(4) . . ?
O3 C37 C38 128.5(5) . . ?
O3 C37 C52 113.6(4) . . ?
C38 C37 C52 117.9(4) . . ?
C33 C32 C6 119.8(5) . . ?
C24 C25 C26 119.1(5) . . ?
C2 C16 C15 117.8(5) . . ?
C26 C4 As2 108.3(4) . . ?
C22 C4 As2 128.3(4) . . ?
C22 C4 C26 123.2(5) . . ?
C28 C27 C5 118.0(5) . . ?
C28 C27 C26 126.3(5) . . ?
C5 C27 C26 115.7(4) . . ?
C12 C13 C14 120.2(5) . . ?
C5 C31 C30 118.7(5) . . ?
C32 C33 C34 120.4(5) . . ?
C18 C17 C3 119.8(5) . . ?
C30 C29 C28 121.2(5) . . ?
F16 C50 F17 106.4(4) . . ?
F16 C50 C49 113.4(4) . . ?
F17 C50 C49 110.0(4) . . ?
F18 C50 F16 107.3(4) . . ?
F18 C50 F17 107.1(4) . . ?
F18 C50 C49 112.2(4) . . ?
F13 C46 F14 106.3(4) . . ?
F13 C46 F15 107.7(4) . . ?
F13 C46 C47 111.1(4) . . ?
F14 C46 F15 106.5(4) . . ?
F14 C46 C47 111.6(4) . . ?
F15 C46 C47 113.3(4) . . ?
C3 C21 C20 118.8(5) . . ?
C1 C7 C8 118.2(5) . . ?
C4 C22 C23 118.4(6) . . ?
C14 C15 C16 120.7(5) . . ?
C29 C30 C31 119.9(5) . . ?
C23 C24 C25 121.7(5) . . ?
F5 C40 C39 111.2(5) . . ?
F4 C40 F5 105.3(5) . . ?
F4 C40 C39 110.3(5) . . ?
F6 C40 F5 109.4(6) . . ?
F6 C40 F4 106.6(5) . . ?
F6 C40 C39 113.6(5) . . ?
F3 C52 F2 106.0(4) . . ?
F3 C52 C37 110.2(4) . . ?
F2 C52 C37 113.3(4) . . ?
F1 C52 F3 106.9(5) . . ?
F1 C52 F2 107.7(4) . . ?
F1 C52 C37 112.4(4) . . ?
C9 C10 C11 119.3(6) . . ?
C8 C9 C10 121.8(5) . . ?
C9 C8 C7 119.7(6) . . ?
F11 C45 C44 112.4(4) . . ?
F12 C45 F11 106.1(5) . . ?
F12 C45 C44 110.0(5) . . ?
F10 C45 F11 108.0(5) . . ?
F10 C45 F12 106.0(5) . . ?
F10 C45 C44 113.9(5) . . ?
C6 C36 C35 119.5(5) . . ?
F8 C41 C42 108.9(5) . . ?
F9 C41 F8 103.6(6) . . ?
F9 C41 C42 114.1(5) . . ?
F9 C41 F7 109.8(6) . . ?
F7 C41 F8 102.7(6) . . ?
F7 C41 C42 116.3(5) . . ?
C15 C14 C13 120.6(5) . . ?
C35 C34 C33 120.0(5) . . ?
C17 C18 C19 119.4(5) . . ?
C20 C19 C18 120.3(5) . . ?
C19 C20 C21 120.3(5) . . ?
C24 C23 C22 119.8(6) . . ?
C34 C35 C36 120.1(6) . . ?
Cl1 C51 Cl2 111.4(11) . . ?
Cl3 C51 Cl2 109.5(10) . . ?
Cl3 C51 Cl1 119.2(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 50.1 1.8 ?
2 0.500 0.500 1.000 50.1 1.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_3-b
_database_code_depnum_ccdc_archive 'CCDC 2291956'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H29 As2 F18 Gd O8'
_chemical_formula_sum            'C51 H29 As2 F18 Gd O8'
_chemical_formula_weight         1418.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOAsFGdCl
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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.4136(15)
_cell_length_b                   12.1465(5)
_cell_length_c                   23.0175(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.887(8)
_cell_angle_gamma                90
_cell_volume                     5474.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.1370
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2764
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.1948
2 -2 -1 0.2156
1 -2 2 0.2335
-1 2 -1 0.2473
2 1 2 0.3334
-2 1 -1 0.1728
2 -1 1 0.2315
-2 1 2 0.1796
2 -1 -2 0.2049
-21 -7 -8 0.4168
2 0 -1 0.2117
-2 0 1 0.1694

_exptl_crystal_size_max          0.819
_exptl_crystal_size_mid          0.608
_exptl_crystal_size_min          0.381
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
-1.9988 1.9999 1.0070 -0.0901 -0.0549 0.0833
1.9988 -1.9999 -1.0070 0.0901 0.0549 -0.0833
1.0003 -2.0034 1.9976 0.1444 0.0122 -0.0216
-0.9995 2.0030 -0.9960 -0.1213 -0.0161 0.0459
2.0044 1.0058 2.0063 0.0342 0.0601 0.1118
-2.0014 0.9984 -0.9990 -0.0945 -0.0528 -0.0060
2.0014 -0.9984 0.9990 0.0945 0.0528 0.0060
-1.9991 0.9971 2.0057 -0.0253 -0.0644 0.0670
1.9991 -0.9971 -2.0057 0.0253 0.0644 -0.0670
-21.0633 -6.9836 -8.2928 -0.2149 -0.6613 -0.7187
2.0009 0.0048 -1.0013 0.0067 0.0661 -0.0019
-2.0009 -0.0048 1.0013 -0.0067 -0.0661 0.0019

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21088
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.762
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 113.00   0.50    1.00    --   30.00  54.00 120.00  368
  2  ω     61.00  96.00   0.50    1.00    --   30.00  54.00 -60.00   70
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0149585000
_diffrn_orient_matrix_UB_12      -0.0416602000
_diffrn_orient_matrix_UB_13      0.0229982000
_diffrn_orient_matrix_UB_21      0.0310799000
_diffrn_orient_matrix_UB_22      0.0055463000
_diffrn_orient_matrix_UB_23      -0.0038729000
_diffrn_orient_matrix_UB_31      0.0111116000
_diffrn_orient_matrix_UB_32      0.0405414000
_diffrn_orient_matrix_UB_33      0.0243052000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8848
_reflns_number_total             11176
_reflns_odcompleteness_completeness 99.81
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.029
_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)+(0.0426P)²+14.8081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C38-C37
 1.52 with sigma of 0.02
 C36-C39
 1.52 with sigma of 0.02
 F20-C49
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C36: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 F23, C49, F24, F22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, O3, C35, C37, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C36, C34, C33, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C37, C38, F4, F5, F6
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C36, C39, F9, F8, F7
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 F19, C49, F21, F20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F22, F23, F24, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C36)=Sof(C34)=Sof(H34)=Sof(F9)=Sof(F7)=Sof(F8)=Sof(C39)=1-FVAR(1)
 Sof(C37)=Sof(C35)=Sof(H35)=Sof(F6)=Sof(F5)=Sof(F4)=Sof(C38)=FVAR(1)
 Sof(F22)=Sof(F24)=Sof(F23)=1-FVAR(2)
 Sof(F20)=Sof(F19)=Sof(F21)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C42(H42), C31(H31), C010(H010), C28(H28), C4(H4), C25(H25),
 C22(H22), C13(H13), C019(H019), C01A(H01A), C6(H6), C47(H47), C01H(H01H),
 C5(H5), C7(H7), C29(H29), C23(H23), C24(H24), C10(H10), C12(H12), C30(H30),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C34(H34), C35(H35)
6.b Fitted hexagon refined as free rotating group:
 C3(C14,C15,C16,C17,C18)
;
_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
Gd1 Gd 0.48202(2) 0.58005(2) 0.73238(2) 0.02204(7) Uani 1 1 d . . . . .
As2 As 0.54816(2) 0.69152(4) 0.61004(2) 0.02221(11) Uani 1 1 d . . . . .
As1 As 0.37823(3) 0.32571(4) 0.67698(2) 0.02512(12) Uani 1 1 d . . . . .
O1 O 0.43483(17) 0.4224(3) 0.68174(16) 0.0297(8) Uani 1 1 d . . . . .
O5 O 0.57502(18) 0.4445(3) 0.75876(17) 0.0352(8) Uani 1 1 d . . . . .
O3 O 0.39082(17) 0.5545(3) 0.77032(16) 0.0309(8) Uani 1 1 d . . . . .
O8 O 0.3754(2) 0.6365(3) 0.64515(17) 0.0435(10) Uani 1 1 d . . . . .
O4 O 0.52954(18) 0.5436(3) 0.84302(16) 0.0384(9) Uani 1 1 d . . . . .
O2 O 0.5126(2) 0.6335(3) 0.65386(16) 0.0395(9) Uani 1 1 d . . . . .
O6 O 0.59213(19) 0.6725(3) 0.78539(17) 0.0366(9) Uani 1 1 d . . . . .
O7 O 0.4557(2) 0.7631(3) 0.75220(17) 0.0382(9) Uani 1 1 d . . . . .
F13 F 0.7257(2) 0.7723(4) 0.80560(19) 0.0745(13) Uani 1 1 d . . . . .
F17 F 0.4753(2) 0.9850(3) 0.7722(2) 0.0765(13) Uani 1 1 d . . . . .
C19 C 0.4986(2) 0.6769(3) 0.5209(2) 0.0219(10) Uani 1 1 d . . . . .
C26 C 0.5417(3) 0.6285(4) 0.4955(2) 0.0261(10) Uani 1 1 d . . . . .
C27 C 0.6116(3) 0.5998(4) 0.5416(2) 0.0291(11) Uani 1 1 d . . . . .
F3 F 0.2706(2) 0.5119(5) 0.7757(2) 0.107(2) Uani 1 1 d . . . . .
F14 F 0.7581(2) 0.7009(4) 0.8968(2) 0.0897(16) Uani 1 1 d . . . . .
F18 F 0.3676(2) 1.0140(3) 0.7242(3) 0.0921(16) Uani 1 1 d . . . . .
C20 C 0.6253(3) 0.6208(4) 0.6054(2) 0.0301(11) Uani 1 1 d . . . . .
C41 C 0.6359(3) 0.4447(5) 0.7968(2) 0.0365(12) Uani 1 1 d . . . . .
C2 C 0.2842(3) 0.3535(4) 0.6265(2) 0.0303(11) Uani 1 1 d . . . . .
F12 F 0.7279(3) 0.3256(4) 0.8586(2) 0.113(2) Uani 1 1 d . . . . .
C00P C 0.5692(3) 0.8833(4) 0.6890(2) 0.0306(11) Uani 1 1 d . . . . .
H00P H 0.554380 0.838219 0.714648 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3770(3) 0.2079(4) 0.6218(2) 0.0281(11) Uani 1 1 d . . . . .
C21 C 0.5708(2) 0.8420(4) 0.6339(2) 0.0263(10) Uani 1 1 d . . . . .
C43 C 0.6510(3) 0.6403(5) 0.8173(2) 0.0352(12) Uani 1 1 d . . . . .
F15 F 0.6767(3) 0.8147(4) 0.8648(3) 0.109(2) Uani 1 1 d . . . . .
C46 C 0.4062(3) 0.8299(4) 0.7232(3) 0.0426(15) Uani 1 1 d . . . . .
F16 F 0.4090(4) 0.9256(4) 0.8120(3) 0.123(2) Uani 1 1 d . . . . .
C42 C 0.6767(3) 0.5334(5) 0.8271(3) 0.0407(13) Uani 1 1 d . . . . .
H42 H 0.723052 0.521052 0.854949 0.049 Uiso 1 1 calc R U . . .
F11 F 0.6812(3) 0.2967(5) 0.7620(2) 0.129(3) Uani 1 1 d . . . . .
C31 C 0.6877(3) 0.5963(4) 0.6544(3) 0.0454(15) Uani 1 1 d . . . . .
H31 H 0.695806 0.612392 0.697245 0.055 Uiso 1 1 calc R U . . .
C010 C 0.5894(3) 0.9915(4) 0.7069(2) 0.0318(12) Uani 1 1 d . . . . .
H010 H 0.588808 1.020331 0.745040 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6635(3) 0.5540(4) 0.5277(4) 0.0513(17) Uani 1 1 d . . . . .
H28 H 0.656807 0.539351 0.484988 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4297(3) 0.1396(4) 0.6256(3) 0.0396(13) Uani 1 1 d . . . . .
H4 H 0.474415 0.149667 0.657591 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5163(3) 0.6073(4) 0.4309(2) 0.0372(13) Uani 1 1 d . . . . .
H25 H 0.544522 0.574147 0.412816 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4322(3) 0.7034(4) 0.4832(2) 0.0328(12) Uani 1 1 d . . . . .
H22 H 0.403538 0.736460 0.500758 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3112(3) 0.1954(4) 0.5752(2) 0.0332(12) Uani 1 1 d . . . . .
C13 C 0.2425(3) 0.4334(5) 0.6345(3) 0.0432(14) Uani 1 1 d . . . . .
H13 H 0.260084 0.486104 0.667721 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2605(3) 0.2754(4) 0.5774(3) 0.0368(13) Uani 1 1 d . . . . .
C019 C 0.5903(3) 0.9080(4) 0.5950(3) 0.0382(13) Uani 1 1 d . . . . .
H019 H 0.590490 0.879796 0.556623 0.046 Uiso 1 1 calc R U . . .
C01A C 0.6102(3) 1.0566(4) 0.6690(3) 0.0402(14) Uani 1 1 d . . . . .
H01A H 0.624970 1.129875 0.681652 0.048 Uiso 1 1 calc R U . . .
F2 F 0.3141(2) 0.5140(8) 0.8748(2) 0.147(3) Uani 1 1 d . . . . .
C6 C 0.3515(4) 0.0415(5) 0.5352(3) 0.0498(16) Uani 1 1 d . . . . .
H6 H 0.342906 -0.016592 0.505262 0.060 Uiso 1 1 calc R U . . .
C48 C 0.3415(3) 0.7213(5) 0.6314(3) 0.0412(14) Uani 1 1 d . . . . .
C33 C 0.3892(3) 0.5465(6) 0.8226(3) 0.0467(15) Uani 1 1 d . . . . .
C47 C 0.3517(3) 0.8161(5) 0.6661(3) 0.0472(15) Uani 1 1 d . . . . .
H47 H 0.319933 0.874651 0.649884 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6096(3) 1.0164(4) 0.6132(3) 0.0489(16) Uani 1 1 d . . . . .
H01H H 0.622572 1.062808 0.586765 0.059 Uiso 1 1 calc R U . . .
F1 F 0.3030(3) 0.6577(6) 0.8260(4) 0.153(3) Uani 1 1 d . . . . .
F22 F 0.2859(9) 0.7895(14) 0.5275(8) 0.100(7) Uani 0.508(17) 1 d . . P A 4
C5 C 0.4158(4) 0.0549(5) 0.5809(3) 0.0470(15) Uani 1 1 d . . . . .
H5 H 0.451253 0.006494 0.582488 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6703(3) 0.3315(6) 0.8102(3) 0.0550(18) Uani 1 1 d . . . . .
F10 F 0.6323(3) 0.2567(4) 0.8163(5) 0.171(4) Uani 1 1 d . . . . .
C32 C 0.3183(3) 0.5532(7) 0.8245(3) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.2983(3) 0.1105(5) 0.5312(3) 0.0449(15) Uani 1 1 d . . . . .
H7 H 0.253834 0.100079 0.498914 0.054 Uiso 1 1 calc R U . . .
C29 C 0.7259(3) 0.5300(5) 0.5781(5) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.761812 0.499703 0.568898 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4081(3) 0.6806(4) 0.4183(3) 0.0456(16) Uani 1 1 d . . . . .
H23 H 0.362005 0.697057 0.391331 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4500(4) 0.6347(4) 0.3933(3) 0.0456(16) Uani 1 1 d . . . . .
H24 H 0.432753 0.621451 0.348863 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1921(3) 0.2801(6) 0.5354(3) 0.0605(19) Uani 1 1 d . . . . .
H10 H 0.174693 0.229869 0.500879 0.073 Uiso 1 1 calc R U . . .
C49 C 0.2797(3) 0.7201(6) 0.5665(3) 0.0521(15) Uani 1 1 d D . . . .
C12 C 0.1740(3) 0.4343(6) 0.5925(4) 0.0615(19) Uani 1 1 d . . . . .
H12 H 0.143848 0.487488 0.597181 0.074 Uiso 1 1 calc R U . . .
C45 C 0.4150(4) 0.9394(5) 0.7586(4) 0.062(2) Uani 1 1 d . . . . .
C44 C 0.7023(3) 0.7333(6) 0.8460(3) 0.0526(17) Uani 1 1 d . . . . .
C30 C 0.7371(3) 0.5487(5) 0.6399(4) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.779389 0.528410 0.672949 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1498(3) 0.3575(7) 0.5439(4) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.102841 0.358396 0.515850 0.085 Uiso 1 1 calc R U . . .
F24 F 0.2735(6) 0.6201(8) 0.5349(4) 0.079(5) Uani 0.508(17) 1 d . . P A 4
F23 F 0.2218(4) 0.7320(15) 0.5676(5) 0.089(6) Uani 0.508(17) 1 d . . P A 4
C3 C 0.3951(3) 0.2782(3) 0.75963(16) 0.0616(12) Uani 1 1 d G . . . .
C14 C 0.3422(2) 0.2555(4) 0.7781(2) 0.0759(15) Uani 1 1 d G . . . .
H14 H 0.296076 0.264051 0.748637 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3567(3) 0.2202(4) 0.8397(2) 0.0889(19) Uani 1 1 d G . . . .
H15 H 0.320471 0.204609 0.852276 0.107 Uiso 1 1 calc R U . . .
C16 C 0.4241(3) 0.2076(5) 0.88276(17) 0.096(2) Uani 1 1 d G . . . .
H16 H 0.433981 0.183484 0.924834 0.116 Uiso 1 1 calc R U . . .
C17 C 0.4770(2) 0.2304(5) 0.8643(2) 0.107(3) Uani 1 1 d G . . . .
H17 H 0.523097 0.221800 0.893754 0.128 Uiso 1 1 calc R U . . .
C18 C 0.4625(3) 0.2657(4) 0.8027(2) 0.0866(18) Uani 1 1 d G . . . .
H18 H 0.498704 0.281242 0.790116 0.104 Uiso 1 1 calc R U . . .
C36 C 0.5076(8) 0.5034(13) 0.8812(6) 0.060(2) Uani 0.519(6) 1 d D U P B 2
C34 C 0.4411(6) 0.4961(11) 0.8770(5) 0.039(2) Uani 0.519(6) 1 d . . P B 2
H34 H 0.430685 0.459641 0.908448 0.046 Uiso 0.519(6) 1 calc R U P B 2
C37 C 0.5109(9) 0.5597(17) 0.8888(7) 0.072(2) Uani 0.481(6) 1 d D U P B 1
C35 C 0.4451(7) 0.5700(12) 0.8821(5) 0.040(3) Uani 0.481(6) 1 d . . P B 1
H35 H 0.435934 0.593206 0.917297 0.048 Uiso 0.481(6) 1 calc R U P B 1
F9 F 0.5491(4) 0.4083(6) 0.9812(3) 0.0618(17) Uani 0.519(6) 1 d . . P B 2
F7 F 0.6070(5) 0.5484(9) 0.9741(4) 0.0736(18) Uani 0.519(6) 1 d . . P B 2
F6 F 0.5938(5) 0.4667(11) 0.9722(4) 0.079(2) Uani 0.481(6) 1 d . . P B 1
F8 F 0.6109(4) 0.4030(7) 0.9288(3) 0.0699(17) Uani 0.519(6) 1 d . . P B 2
F5 F 0.5498(5) 0.5997(8) 1.0001(4) 0.0784(19) Uani 0.481(6) 1 d . . P B 1
F4 F 0.6194(5) 0.6312(10) 0.9577(4) 0.082(2) Uani 0.481(6) 1 d . . P B 1
C39 C 0.5663(7) 0.4616(13) 0.9412(6) 0.0598(17) Uani 0.519(6) 1 d D . P B 2
C38 C 0.5682(9) 0.5703(18) 0.9563(7) 0.0760(19) Uani 0.481(6) 1 d D . P B 1
F20 F 0.2424(7) 0.8188(12) 0.5606(7) 0.119(6) Uani 0.492(17) 1 d D . P A 3
F19 F 0.3011(8) 0.734(2) 0.5242(9) 0.120(9) Uani 0.492(17) 1 d . . P A 3
F21 F 0.2397(6) 0.6502(12) 0.5641(6) 0.096(7) Uani 0.492(17) 1 d . . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.257(3) . ?
Gd1 O5 2.463(3) . ?
Gd1 O3 2.460(3) . ?
Gd1 O8 2.450(4) . ?
Gd1 O4 2.370(3) . ?
Gd1 O2 2.252(3) . ?
Gd1 O6 2.445(4) . ?
Gd1 O7 2.382(3) . ?
As2 O2 1.648(3) . ?
As2 C19 1.899(4) . ?
As2 C20 1.903(5) . ?
As2 C21 1.914(5) . ?
As1 O1 1.659(3) . ?
As1 C2 1.904(5) . ?
As1 C1 1.906(5) . ?
As1 C3 1.878(3) . ?
O5 C41 1.241(6) . ?
O3 C33 1.223(6) . ?
O8 C48 1.226(6) . ?
O4 C36 1.252(16) . ?
O4 C37 1.284(18) . ?
O6 C43 1.239(6) . ?
O7 C46 1.287(7) . ?
F13 C44 1.310(7) . ?
F17 C45 1.321(8) . ?
C19 C26 1.405(7) . ?
C19 C22 1.370(7) . ?
C26 C27 1.483(7) . ?
C26 C25 1.386(7) . ?
C27 C20 1.400(7) . ?
C27 C28 1.392(7) . ?
F3 C32 1.276(8) . ?
F14 C44 1.349(8) . ?
F18 C45 1.352(8) . ?
C20 C31 1.388(7) . ?
C41 C42 1.385(8) . ?
C41 C40 1.532(8) . ?
C2 C13 1.380(8) . ?
C2 C9 1.403(7) . ?
F12 C40 1.286(7) . ?
C00P C21 1.376(7) . ?
C00P C010 1.393(7) . ?
C1 C4 1.376(7) . ?
C1 C8 1.390(7) . ?
C21 C019 1.385(7) . ?
C43 C42 1.393(8) . ?
C43 C44 1.526(8) . ?
F15 C44 1.289(8) . ?
C46 C47 1.369(9) . ?
C46 C45 1.532(8) . ?
F16 C45 1.296(8) . ?
F11 C40 1.294(8) . ?
C31 C30 1.358(10) . ?
C010 C01A 1.378(7) . ?
C28 C29 1.401(10) . ?
C4 C5 1.398(7) . ?
C25 C24 1.373(8) . ?
C22 C23 1.396(8) . ?
C8 C9 1.473(8) . ?
C8 C7 1.393(7) . ?
C13 C12 1.393(8) . ?
C9 C10 1.392(8) . ?
C019 C01H 1.393(7) . ?
C01A C01H 1.369(8) . ?
F2 C32 1.289(8) . ?
C6 C5 1.362(9) . ?
C6 C7 1.387(9) . ?
C48 C47 1.367(9) . ?
C48 C49 1.544(8) . ?
C33 C32 1.537(8) . ?
C33 C34 1.431(12) . ?
C33 C35 1.435(13) . ?
F1 C32 1.315(10) . ?
F22 C49 1.276(14) . ?
C40 F10 1.265(9) . ?
C29 C30 1.363(11) . ?
C23 C24 1.366(9) . ?
C10 C11 1.374(10) . ?
C49 F24 1.394(11) . ?
C49 F23 1.258(11) . ?
C49 F20 1.416(11) . ?
C49 F19 1.244(15) . ?
C49 F21 1.191(12) . ?
C12 C11 1.385(10) . ?
C3 C14 1.3900 . ?
C3 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C36 C34 1.39(2) . ?
C36 C39 1.529(13) . ?
C37 C35 1.36(2) . ?
C37 C38 1.547(15) . ?
F9 C39 1.293(16) . ?
F7 C39 1.38(2) . ?
F6 C38 1.36(2) . ?
F8 C39 1.312(16) . ?
F5 C38 1.27(2) . ?
F4 C38 1.31(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 Gd1 O5 73.03(12) . . ?
O1 Gd1 O3 79.78(12) . . ?
O1 Gd1 O8 74.95(13) . . ?
O1 Gd1 O4 107.69(13) . . ?
O1 Gd1 O6 141.92(12) . . ?
O1 Gd1 O7 143.10(13) . . ?
O3 Gd1 O5 120.46(12) . . ?
O8 Gd1 O5 141.37(12) . . ?
O8 Gd1 O3 73.49(12) . . ?
O4 Gd1 O5 69.98(13) . . ?
O4 Gd1 O3 69.65(12) . . ?
O4 Gd1 O8 141.72(13) . . ?
O4 Gd1 O6 69.03(13) . . ?
O4 Gd1 O7 90.03(13) . . ?
O2 Gd1 O1 92.59(12) . . ?
O2 Gd1 O5 85.53(14) . . ?
O2 Gd1 O3 148.35(13) . . ?
O2 Gd1 O8 74.86(14) . . ?
O2 Gd1 O4 141.09(14) . . ?
O2 Gd1 O6 74.54(13) . . ?
O2 Gd1 O7 93.01(13) . . ?
O6 Gd1 O5 70.38(12) . . ?
O6 Gd1 O3 128.63(12) . . ?
O6 Gd1 O8 132.13(13) . . ?
O7 Gd1 O5 143.79(12) . . ?
O7 Gd1 O3 76.50(12) . . ?
O7 Gd1 O8 71.45(13) . . ?
O7 Gd1 O6 74.37(13) . . ?
O2 As2 C19 115.28(19) . . ?
O2 As2 C20 117.9(2) . . ?
O2 As2 C21 111.02(19) . . ?
C19 As2 C20 90.8(2) . . ?
C19 As2 C21 111.43(19) . . ?
C20 As2 C21 108.8(2) . . ?
O1 As1 C2 118.6(2) . . ?
O1 As1 C1 112.86(19) . . ?
O1 As1 C3 108.36(19) . . ?
C2 As1 C1 90.0(2) . . ?
C3 As1 C2 113.3(2) . . ?
C3 As1 C1 112.89(19) . . ?
As1 O1 Gd1 142.85(19) . . ?
C41 O5 Gd1 133.3(3) . . ?
C33 O3 Gd1 134.6(4) . . ?
C48 O8 Gd1 134.8(4) . . ?
C36 O4 Gd1 135.1(7) . . ?
C37 O4 Gd1 135.4(8) . . ?
As2 O2 Gd1 166.1(2) . . ?
C43 O6 Gd1 134.1(3) . . ?
C46 O7 Gd1 134.2(4) . . ?
C26 C19 As2 108.3(3) . . ?
C22 C19 As2 130.1(4) . . ?
C22 C19 C26 121.6(4) . . ?
C19 C26 C27 116.3(4) . . ?
C25 C26 C19 119.0(5) . . ?
C25 C26 C27 124.6(5) . . ?
C20 C27 C26 115.5(4) . . ?
C28 C27 C26 126.7(5) . . ?
C28 C27 C20 117.8(5) . . ?
C27 C20 As2 108.8(3) . . ?
C31 C20 As2 128.6(5) . . ?
C31 C20 C27 122.5(5) . . ?
O5 C41 C42 128.7(5) . . ?
O5 C41 C40 115.0(5) . . ?
C42 C41 C40 116.2(5) . . ?
C13 C2 As1 128.6(4) . . ?
C13 C2 C9 122.8(5) . . ?
C9 C2 As1 108.6(4) . . ?
C21 C00P C010 119.7(5) . . ?
C4 C1 As1 128.4(4) . . ?
C4 C1 C8 122.1(5) . . ?
C8 C1 As1 109.5(4) . . ?
C00P C21 As2 121.0(4) . . ?
C00P C21 C019 120.7(4) . . ?
C019 C21 As2 118.3(4) . . ?
O6 C43 C42 129.1(5) . . ?
O6 C43 C44 113.8(5) . . ?
C42 C43 C44 116.9(5) . . ?
O7 C46 C47 128.6(5) . . ?
O7 C46 C45 111.9(6) . . ?
C47 C46 C45 119.4(6) . . ?
C41 C42 C43 121.1(5) . . ?
C30 C31 C20 118.7(6) . . ?
C01A C010 C00P 119.7(5) . . ?
C27 C28 C29 118.4(7) . . ?
C1 C4 C5 118.1(6) . . ?
C24 C25 C26 119.2(5) . . ?
C19 C22 C23 118.0(5) . . ?
C1 C8 C9 115.6(4) . . ?
C1 C8 C7 118.9(5) . . ?
C7 C8 C9 125.5(5) . . ?
C2 C13 C12 117.9(6) . . ?
C2 C9 C8 116.3(5) . . ?
C10 C9 C2 117.8(6) . . ?
C10 C9 C8 125.9(5) . . ?
C21 C019 C01H 118.9(5) . . ?
C01H C01A C010 120.4(5) . . ?
C5 C6 C7 121.6(5) . . ?
O8 C48 C47 128.3(6) . . ?
O8 C48 C49 115.3(6) . . ?
C47 C48 C49 116.4(5) . . ?
O3 C33 C32 116.4(5) . . ?
O3 C33 C34 125.0(7) . . ?
O3 C33 C35 125.3(7) . . ?
C34 C33 C32 115.2(7) . . ?
C35 C33 C32 114.5(7) . . ?
C48 C47 C46 122.4(5) . . ?
C01A C01H C019 120.5(5) . . ?
C6 C5 C4 120.3(6) . . ?
F12 C40 C41 116.0(5) . . ?
F12 C40 F11 106.4(7) . . ?
F11 C40 C41 111.1(6) . . ?
F10 C40 C41 112.8(6) . . ?
F10 C40 F12 107.4(7) . . ?
F10 C40 F11 102.0(7) . . ?
F3 C32 F2 108.8(7) . . ?
F3 C32 C33 113.8(5) . . ?
F3 C32 F1 106.5(7) . . ?
F2 C32 C33 115.8(6) . . ?
F2 C32 F1 102.9(7) . . ?
F1 C32 C33 108.1(7) . . ?
C6 C7 C8 118.9(6) . . ?
C30 C29 C28 122.4(6) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 121.5(5) . . ?
C11 C10 C9 119.9(6) . . ?
F22 C49 C48 112.5(9) . . ?
F22 C49 F24 103.0(11) . . ?
F24 C49 C48 112.1(5) . . ?
F23 C49 C48 116.4(7) . . ?
F23 C49 F22 108.7(11) . . ?
F23 C49 F24 102.9(10) . . ?
F20 C49 C48 108.2(8) . . ?
F19 C49 C48 108.3(10) . . ?
F19 C49 F20 100.5(11) . . ?
F21 C49 C48 111.7(7) . . ?
F21 C49 F20 103.4(10) . . ?
F21 C49 F19 123.1(15) . . ?
C11 C12 C13 120.0(6) . . ?
F17 C45 F18 106.8(5) . . ?
F17 C45 C46 112.8(5) . . ?
F18 C45 C46 111.6(7) . . ?
F16 C45 F17 107.1(7) . . ?
F16 C45 F18 107.6(6) . . ?
F16 C45 C46 110.7(5) . . ?
F13 C44 F14 105.1(6) . . ?
F13 C44 C43 112.0(5) . . ?
F14 C44 C43 112.9(6) . . ?
F15 C44 F13 107.4(6) . . ?
F15 C44 F14 106.3(6) . . ?
F15 C44 C43 112.6(6) . . ?
C31 C30 C29 120.2(6) . . ?
C10 C11 C12 121.5(6) . . ?
C14 C3 As1 121.7(3) . . ?
C14 C3 C18 120.0 . . ?
C18 C3 As1 118.3(3) . . ?
C3 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C3 120.0 . . ?
O4 C36 C34 129.8(10) . . ?
O4 C36 C39 111.0(13) . . ?
C34 C36 C39 119.1(13) . . ?
C36 C34 C33 116.5(9) . . ?
O4 C37 C35 125.0(12) . . ?
O4 C37 C38 116.9(15) . . ?
C35 C37 C38 118.1(15) . . ?
C37 C35 C33 121.0(11) . . ?
F9 C39 C36 116.2(13) . . ?
F9 C39 F7 106.8(11) . . ?
F9 C39 F8 109.0(11) . . ?
F7 C39 C36 110.3(12) . . ?
F8 C39 C36 112.8(12) . . ?
F8 C39 F7 100.4(12) . . ?
F6 C38 C37 105.2(15) . . ?
F5 C38 C37 116.4(16) . . ?
F5 C38 F6 105.4(14) . . ?
F5 C38 F4 110.2(14) . . ?
F4 C38 C37 112.8(14) . . ?
F4 C38 F6 105.9(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 190.8 63.7 ?
2 0.500 0.000 0.000 190.8 63.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.836
####################################################################### 
# 
# 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_2-b
_database_code_depnum_ccdc_archive 'CCDC 2291954'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 F18 Gd O8 P2'
_chemical_formula_sum            'C51 H33 F18 Gd O8 P2'
_chemical_formula_weight         1334.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         Gd1F18O8P2C51H33
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0486(5)
_cell_length_b                   15.4596(5)
_cell_length_c                   20.7385(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.033(3)
_cell_angle_gamma                90
_cell_volume                     5452.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11195
_cell_measurement_temperature    77
_cell_measurement_theta_max      31.9850
_cell_measurement_theta_min      2.8580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.3887
1 0 0 0.5830
-2 0 -1 0.3493
2 0 1 0.4971
-1 -3 -29 0.1427
1 0 2 0.2095
1 0 2 0.1837
0 0 -1 0.1188
11 -4 25 0.1973
-18 9 18 0.1234
4 0 -29 0.0826
11 -10 21 0.2226
9 -13 20 0.2603
1 7 -28 0.0480
2 -19 14 0.3488
5 -20 10 0.3488
-4 -14 22 0.0107

_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.074
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
-0.9992 0.0018 -0.0006 -0.0023 0.0349 -0.0227
0.9992 -0.0018 0.0006 0.0023 -0.0349 0.0227
-1.9961 0.0035 -0.9993 -0.0190 0.0880 -0.0202
1.9961 -0.0035 0.9993 0.0190 -0.0880 0.0202
-1.3977 -3.4739 -28.6088 -0.2736 0.6145 0.7399
0.9945 -0.0014 1.9969 0.0312 -0.0712 -0.0276
0.9945 -0.0014 1.9969 0.0312 -0.0712 -0.0276
0.0024 -0.0002 -0.9981 -0.0145 0.0182 0.0252
10.5763 -4.2618 24.6576 0.5576 -0.7675 -0.3162
-17.6533 8.5387 17.6505 -0.1372 0.1888 -0.9724
3.9252 0.4492 -29.0897 -0.4319 0.3889 0.8137
11.3466 -9.7453 21.1977 0.7369 -0.6635 -0.1293
8.7522 -13.4584 19.6013 0.8623 -0.4979 -0.0922
0.5061 7.0616 -27.6251 -0.6928 0.4000 0.6000
2.3277 -18.9146 14.0433 0.9944 -0.1045 -0.0161
4.5056 -19.8319 10.4456 0.9851 -0.1035 0.1376
-4.1214 -13.8327 22.3373 0.8895 -0.0935 -0.4472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_temperature      77
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -30.98   0.12    4.00    --   30.00  54.00-180.00  262
  2  ω     41.00  67.03   0.12    4.00    --   30.00  54.00-180.00  213
  3  ω    -74.00 109.06   0.12    4.00    --   30.00  54.00 -30.00 1498
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0021776000
_diffrn_orient_matrix_UB_12      -0.0415383000
_diffrn_orient_matrix_UB_13      0.0145011000
_diffrn_orient_matrix_UB_21      -0.0349363000
_diffrn_orient_matrix_UB_22      -0.0123419000
_diffrn_orient_matrix_UB_23      -0.0182745000
_diffrn_orient_matrix_UB_31      0.0226697000
_diffrn_orient_matrix_UB_32      -0.0150311000
_diffrn_orient_matrix_UB_33      -0.0251464000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9397
_reflns_number_total             11153
_reflns_odcompleteness_completeness 99.86
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+6.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C49(H49), C8(H8), C44(H44), C18(H18), C2(H2), C6(H6),
 C39(H39), C32(H32), C36(H36), C21(H21), C9(H9), C12(H12), C22(H22), C26(H26),
 C23(H23), C11(H11), C29(H29), C34(H34), C10(H10), C24(H24), C4(H4), C17(H17),
 C5(H5), C27(H27), C14(H14), C3(H3), C16(H16), C35(H35), C28(H28), C33(H33),
 C15(H15)
;
_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
Gd1 Gd 0.23271(2) 0.22613(2) 0.51137(2) 0.01863(6) Uani 1 1 d . . . . .
P2 P 0.17462(5) 0.42640(5) 0.59321(4) 0.02070(16) Uani 1 1 d . . . . .
P1 P 0.36174(5) 0.12143(5) 0.39815(4) 0.02186(17) Uani 1 1 d . . . . .
O7 O 0.12273(13) 0.22224(14) 0.43490(11) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.13039(13) 0.19431(15) 0.58265(11) 0.0269(5) Uani 1 1 d . . . . .
O6 O 0.34666(13) 0.31456(14) 0.54588(11) 0.0260(5) Uani 1 1 d . . . . .
O5 O 0.29760(13) 0.16255(15) 0.60413(11) 0.0270(5) Uani 1 1 d . . . . .
O8 O 0.25786(12) 0.32026(15) 0.42163(10) 0.0255(5) Uani 1 1 d . . . . .
O1 O 0.32955(12) 0.16037(14) 0.45739(11) 0.0249(5) Uani 1 1 d . . . . .
O2 O 0.18678(13) 0.35765(14) 0.54352(11) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.19602(13) 0.07601(14) 0.49842(11) 0.0271(5) Uani 1 1 d . . . . .
F18 F 0.28385(16) 0.47773(14) 0.36541(12) 0.0529(6) Uani 1 1 d . . . . .
F12 F 0.42222(13) 0.46161(14) 0.58855(15) 0.0592(7) Uani 1 1 d . . . . .
F16 F 0.33102(16) 0.37561(16) 0.31173(15) 0.0662(8) Uani 1 1 d . . . . .
F13 F 0.01114(13) 0.14256(16) 0.36015(13) 0.0505(6) Uani 1 1 d . . . . .
F4 F 0.09375(16) -0.11668(15) 0.51442(16) 0.0670(8) Uani 1 1 d . . . . .
F14 F -0.03312(13) 0.26784(18) 0.38002(16) 0.0667(8) Uani 1 1 d . . . . .
F3 F -0.00731(16) 0.07444(17) 0.66289(15) 0.0675(8) Uani 1 1 d . . . . .
F7 F 0.3684(2) 0.02777(18) 0.66564(15) 0.0789(9) Uani 1 1 d . . . . .
F10 F 0.50311(17) 0.38082(18) 0.54387(16) 0.0756(9) Uani 1 1 d . . . . .
F17 F 0.22305(18) 0.4361(2) 0.27856(13) 0.0828(11) Uani 1 1 d . . . . .
F15 F 0.01327(16) 0.2401(2) 0.28800(13) 0.0739(9) Uani 1 1 d . . . . .
F1 F -0.0146(2) 0.20696(19) 0.63422(18) 0.0863(12) Uani 1 1 d . . . . .
F9 F 0.32848(19) 0.1090(2) 0.73672(14) 0.0819(11) Uani 1 1 d . . . . .
F2 F 0.0759(2) 0.1637(2) 0.70441(14) 0.0869(11) Uani 1 1 d . . . . .
C19 C 0.20519(17) 0.5301(2) 0.56407(15) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.25766(19) 0.5306(2) 0.51491(17) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.275617 0.477761 0.497824 0.034 Uiso 1 1 calc R U . . .
F5 F 0.21663(18) -0.10487(17) 0.5300(2) 0.0879(11) Uani 1 1 d . . . . .
C50 C 0.22084(19) 0.3417(2) 0.37052(15) 0.0253(7) Uani 1 1 d . . . . .
C25 C 0.23005(18) 0.4069(2) 0.66914(15) 0.0247(7) Uani 1 1 d . . . . .
C48 C 0.10453(19) 0.2554(2) 0.38112(17) 0.0262(7) Uani 1 1 d . . . . .
F11 F 0.50507(18) 0.3883(2) 0.64607(16) 0.0893(12) Uani 1 1 d . . . . .
C30 C 0.21943(19) 0.3275(2) 0.70021(16) 0.0288(7) Uani 1 1 d . . . . .
H30 H 0.182722 0.286596 0.681823 0.035 Uiso 1 1 calc R U . . .
F6 F 0.1621(3) -0.07355(19) 0.43845(16) 0.1093(15) Uani 1 1 d . . . . .
F8 F 0.44934(16) 0.1069(2) 0.71674(16) 0.0875(11) Uani 1 1 d . . . . .
C43 C 0.35875(19) 0.1761(2) 0.63932(16) 0.0286(7) Uani 1 1 d . . . . .
C31 C 0.07245(18) 0.4313(2) 0.60861(16) 0.0233(6) Uani 1 1 d . . . . .
C45 C 0.39872(18) 0.3109(2) 0.59091(16) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.38019(18) 0.0072(2) 0.41040(16) 0.0242(7) Uani 1 1 d . . . . .
C7 C 0.29572(19) 0.1307(2) 0.32698(16) 0.0263(7) Uani 1 1 d . . . . .
C49 C 0.1467(2) 0.3137(2) 0.34611(16) 0.0285(7) Uani 1 1 d . . . . .
H49 H 0.125036 0.334580 0.305587 0.034 Uiso 1 1 calc R U . . .
C40 C 0.14847(19) 0.0266(2) 0.52314(17) 0.0286(7) Uani 1 1 d . . . . .
C38 C 0.0914(2) 0.1281(2) 0.59567(18) 0.0304(7) Uani 1 1 d . . . . .
C8 C 0.22198(19) 0.0907(2) 0.32746(17) 0.0297(7) Uani 1 1 d . . . . .
H8 H 0.208534 0.058768 0.364239 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4104(2) 0.2458(2) 0.63779(17) 0.0311(8) Uani 1 1 d . . . . .
H44 H 0.453949 0.249394 0.668843 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4647(2) 0.2580(2) 0.40593(18) 0.0304(7) Uani 1 1 d . . . . .
H18 H 0.426880 0.284756 0.430912 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3921(2) -0.0227(2) 0.47357(17) 0.0317(8) Uani 1 1 d . . . . .
H2 H 0.391044 0.016157 0.508979 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3795(2) -0.0502(2) 0.35858(18) 0.0317(8) Uani 1 1 d . . . . .
H6 H 0.369737 -0.029564 0.315617 0.038 Uiso 1 1 calc R U . . .
C39 C 0.0952(2) 0.0464(2) 0.56911(18) 0.0338(8) Uani 1 1 d . . . . .
H39 H 0.060802 0.002607 0.582473 0.041 Uiso 1 1 calc R U . . .
C13 C 0.45180(18) 0.1742(2) 0.38155(15) 0.0241(7) Uani 1 1 d . . . . .
C32 C 0.0180(2) 0.4035(3) 0.56013(17) 0.0336(8) Uani 1 1 d . . . . .
H32 H 0.035062 0.382321 0.520451 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0470(2) 0.4615(3) 0.66658(17) 0.0332(8) Uani 1 1 d . . . . .
H36 H 0.084244 0.480036 0.699937 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2831(2) 0.6093(2) 0.49143(18) 0.0322(8) Uani 1 1 d . . . . .
H21 H 0.318923 0.610030 0.458339 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2648(2) 0.4075(2) 0.33039(16) 0.0316(8) Uani 1 1 d . . . . .
C9 C 0.1688(2) 0.0979(2) 0.27407(19) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.118788 0.070819 0.274204 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3151(2) 0.1776(2) 0.27252(17) 0.0319(8) Uani 1 1 d . . . . .
H12 H 0.365276 0.204235 0.271860 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2567(2) 0.6865(2) 0.51592(18) 0.0325(8) Uani 1 1 d . . . . .
H22 H 0.274012 0.739956 0.499343 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2849(2) 0.4651(3) 0.69585(18) 0.0379(9) Uani 1 1 d . . . . .
H26 H 0.292983 0.518699 0.674877 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4579(2) 0.3863(2) 0.59260(19) 0.0338(8) Uani 1 1 d . . . . .
C23 C 0.2048(2) 0.6858(2) 0.56476(18) 0.0312(8) Uani 1 1 d . . . . .
H23 H 0.187137 0.738861 0.581776 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2609(2) 0.1852(3) 0.21934(18) 0.0385(9) Uani 1 1 d . . . . .
H11 H 0.273495 0.217956 0.182700 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2625(2) 0.3086(3) 0.75771(17) 0.0359(9) Uani 1 1 d . . . . .
H29 H 0.255108 0.254975 0.778769 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0868(2) 0.4373(3) 0.62751(19) 0.0382(9) Uani 1 1 d . . . . .
H34 H -0.141401 0.439249 0.633822 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1885(2) 0.1448(3) 0.22029(19) 0.0398(9) Uani 1 1 d . . . . .
H10 H 0.151861 0.149047 0.183739 0.048 Uiso 1 1 calc R U . . .
C24 C 0.17885(19) 0.6081(2) 0.58864(16) 0.0273(7) Uani 1 1 d . . . . .
H24 H 0.143095 0.607914 0.621761 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4062(2) -0.1676(2) 0.4328(2) 0.0409(9) Uani 1 1 d . . . . .
H4 H 0.415560 -0.227377 0.440684 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3764(2) 0.1054(3) 0.69017(19) 0.0391(9) Uani 1 1 d . . . . .
C17 C 0.5332(2) 0.3017(3) 0.39334(19) 0.0368(8) Uani 1 1 d . . . . .
H17 H 0.542213 0.358531 0.409632 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1535(3) -0.0677(3) 0.5003(2) 0.0464(10) Uani 1 1 d . . . . .
C5 C 0.3930(2) -0.1379(2) 0.3699(2) 0.0393(9) Uani 1 1 d . . . . .
H5 H 0.393272 -0.177176 0.334698 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3279(2) 0.4453(3) 0.7532(2) 0.0490(11) Uani 1 1 d . . . . .
H27 H 0.365709 0.485243 0.771249 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5079(2) 0.1353(2) 0.34551(17) 0.0321(8) Uani 1 1 d . . . . .
H14 H 0.499596 0.078316 0.329257 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4058(2) -0.1108(3) 0.4840(2) 0.0398(9) Uani 1 1 d . . . . .
H3 H 0.414929 -0.131860 0.526953 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5882(2) 0.2625(3) 0.35710(19) 0.0378(9) Uani 1 1 d . . . . .
H16 H 0.634808 0.292665 0.348422 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0326(2) 0.4648(3) 0.67595(19) 0.0416(9) Uani 1 1 d . . . . .
H35 H -0.049882 0.485998 0.715545 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3161(2) 0.3677(3) 0.78442(19) 0.0427(10) Uani 1 1 d . . . . .
H28 H 0.344950 0.355131 0.824194 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0613(2) 0.4069(3) 0.57004(19) 0.0414(9) Uani 1 1 d . . . . .
H33 H -0.098712 0.388061 0.536872 0.050 Uiso 1 1 calc R U . . .
C47 C 0.0233(2) 0.2261(3) 0.3520(2) 0.0386(9) Uani 1 1 d . . . . .
C15 C 0.5758(2) 0.1796(3) 0.33335(19) 0.0401(9) Uani 1 1 d . . . . .
H15 H 0.614038 0.153001 0.308658 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0352(3) 0.1433(3) 0.6494(2) 0.0482(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O7 2.370(2) . ?
Gd1 O3 2.415(2) . ?
Gd1 O6 2.441(2) . ?
Gd1 O5 2.365(2) . ?
Gd1 O8 2.424(2) . ?
Gd1 O1 2.296(2) . ?
Gd1 O2 2.295(2) . ?
Gd1 O4 2.414(2) . ?
P2 O2 1.505(2) . ?
P2 C19 1.803(3) . ?
P2 C25 1.804(3) . ?
P2 C31 1.794(3) . ?
P1 O1 1.506(2) . ?
P1 C1 1.809(3) . ?
P1 C7 1.798(3) . ?
P1 C13 1.793(3) . ?
O7 C48 1.247(4) . ?
O3 C38 1.260(4) . ?
O6 C45 1.243(4) . ?
O5 C43 1.248(4) . ?
O8 C50 1.240(4) . ?
O4 C40 1.250(4) . ?
F18 C51 1.333(4) . ?
F12 C46 1.313(4) . ?
F16 C51 1.315(4) . ?
F13 C47 1.321(5) . ?
F4 C41 1.319(4) . ?
F14 C47 1.326(5) . ?
F3 C37 1.328(5) . ?
F7 C42 1.306(5) . ?
F10 C46 1.316(4) . ?
F17 C51 1.322(4) . ?
F15 C47 1.343(5) . ?
F1 C37 1.323(5) . ?
F9 C42 1.309(5) . ?
F2 C37 1.331(6) . ?
C19 C20 1.403(4) . ?
C19 C24 1.396(4) . ?
C20 C21 1.391(5) . ?
F5 C41 1.333(5) . ?
C50 C49 1.397(5) . ?
C50 C51 1.542(5) . ?
C25 C30 1.404(5) . ?
C25 C26 1.385(5) . ?
C48 C49 1.389(5) . ?
C48 C47 1.540(5) . ?
F11 C46 1.324(4) . ?
C30 C29 1.387(5) . ?
F6 C41 1.303(5) . ?
F8 C42 1.324(4) . ?
C43 C44 1.394(5) . ?
C43 C42 1.534(5) . ?
C31 C32 1.388(5) . ?
C31 C36 1.388(5) . ?
C45 C44 1.403(5) . ?
C45 C46 1.540(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.393(5) . ?
C7 C8 1.402(5) . ?
C7 C12 1.401(5) . ?
C40 C39 1.396(5) . ?
C40 C41 1.538(5) . ?
C38 C39 1.382(5) . ?
C38 C37 1.538(5) . ?
C8 C9 1.385(5) . ?
C18 C13 1.403(5) . ?
C18 C17 1.389(5) . ?
C2 C3 1.396(5) . ?
C6 C5 1.392(5) . ?
C13 C14 1.392(4) . ?
C32 C33 1.383(5) . ?
C36 C35 1.384(5) . ?
C21 C22 1.385(5) . ?
C9 C10 1.391(6) . ?
C12 C11 1.393(5) . ?
C22 C23 1.391(5) . ?
C26 C27 1.388(5) . ?
C23 C24 1.383(5) . ?
C11 C10 1.385(6) . ?
C29 C28 1.381(6) . ?
C34 C35 1.384(5) . ?
C34 C33 1.379(6) . ?
C4 C5 1.387(6) . ?
C4 C3 1.378(6) . ?
C17 C16 1.382(5) . ?
C27 C28 1.384(6) . ?
C14 C15 1.383(5) . ?
C16 C15 1.384(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
O7 Gd1 O3 80.38(8) . . ?
O7 Gd1 O6 141.84(7) . . ?
O7 Gd1 O8 71.09(7) . . ?
O7 Gd1 O4 73.41(8) . . ?
O3 Gd1 O6 121.92(8) . . ?
O3 Gd1 O8 140.04(8) . . ?
O5 Gd1 O7 146.80(8) . . ?
O5 Gd1 O3 74.58(8) . . ?
O5 Gd1 O6 71.16(8) . . ?
O5 Gd1 O8 140.91(7) . . ?
O5 Gd1 O4 78.09(8) . . ?
O8 Gd1 O6 73.08(7) . . ?
O1 Gd1 O7 102.98(8) . . ?
O1 Gd1 O3 141.56(8) . . ?
O1 Gd1 O6 78.83(8) . . ?
O1 Gd1 O5 84.33(8) . . ?
O1 Gd1 O8 73.71(8) . . ?
O1 Gd1 O4 73.12(8) . . ?
O2 Gd1 O7 86.95(8) . . ?
O2 Gd1 O3 74.14(8) . . ?
O2 Gd1 O6 72.51(8) . . ?
O2 Gd1 O5 106.36(8) . . ?
O2 Gd1 O8 76.91(8) . . ?
O2 Gd1 O1 143.68(8) . . ?
O2 Gd1 O4 142.49(8) . . ?
O4 Gd1 O3 71.31(8) . . ?
O4 Gd1 O6 139.97(8) . . ?
O4 Gd1 O8 123.38(8) . . ?
O2 P2 C19 109.96(14) . . ?
O2 P2 C25 112.99(14) . . ?
O2 P2 C31 109.49(14) . . ?
C19 P2 C25 107.17(15) . . ?
C31 P2 C19 109.24(14) . . ?
C31 P2 C25 107.88(15) . . ?
O1 P1 C1 110.22(14) . . ?
O1 P1 C7 113.26(14) . . ?
O1 P1 C13 109.93(14) . . ?
C7 P1 C1 106.61(15) . . ?
C13 P1 C1 109.17(15) . . ?
C13 P1 C7 107.53(15) . . ?
C48 O7 Gd1 136.4(2) . . ?
C38 O3 Gd1 135.3(2) . . ?
C45 O6 Gd1 134.9(2) . . ?
C43 O5 Gd1 136.9(2) . . ?
C50 O8 Gd1 135.2(2) . . ?
P1 O1 Gd1 152.94(14) . . ?
P2 O2 Gd1 153.01(14) . . ?
C40 O4 Gd1 135.4(2) . . ?
C20 C19 P2 117.6(2) . . ?
C24 C19 P2 122.6(2) . . ?
C24 C19 C20 119.9(3) . . ?
C21 C20 C19 119.4(3) . . ?
O8 C50 C49 128.4(3) . . ?
O8 C50 C51 113.6(3) . . ?
C49 C50 C51 118.1(3) . . ?
C30 C25 P2 118.1(3) . . ?
C26 C25 P2 122.5(3) . . ?
C26 C25 C30 119.4(3) . . ?
O7 C48 C49 129.0(3) . . ?
O7 C48 C47 113.0(3) . . ?
C49 C48 C47 118.0(3) . . ?
C29 C30 C25 120.0(3) . . ?
O5 C43 C44 128.3(3) . . ?
O5 C43 C42 113.5(3) . . ?
C44 C43 C42 118.3(3) . . ?
C32 C31 P2 117.8(2) . . ?
C32 C31 C36 119.8(3) . . ?
C36 C31 P2 122.4(3) . . ?
O6 C45 C44 127.7(3) . . ?
O6 C45 C46 114.4(3) . . ?
C44 C45 C46 117.8(3) . . ?
C2 C1 P1 118.0(3) . . ?
C2 C1 C6 120.5(3) . . ?
C6 C1 P1 121.4(3) . . ?
C8 C7 P1 118.0(3) . . ?
C12 C7 P1 122.2(3) . . ?
C12 C7 C8 119.8(3) . . ?
C48 C49 C50 120.0(3) . . ?
O4 C40 C39 128.2(3) . . ?
O4 C40 C41 113.6(3) . . ?
C39 C40 C41 118.2(3) . . ?
O3 C38 C39 128.1(3) . . ?
O3 C38 C37 113.4(3) . . ?
C39 C38 C37 118.5(3) . . ?
C9 C8 C7 119.7(3) . . ?
C43 C44 C45 120.8(3) . . ?
C17 C18 C13 119.6(3) . . ?
C1 C2 C3 118.8(3) . . ?
C5 C6 C1 119.8(3) . . ?
C38 C39 C40 121.6(3) . . ?
C18 C13 P1 117.8(2) . . ?
C14 C13 P1 122.5(3) . . ?
C14 C13 C18 119.8(3) . . ?
C33 C32 C31 119.5(3) . . ?
C35 C36 C31 120.2(3) . . ?
C22 C21 C20 120.5(3) . . ?
F18 C51 C50 110.6(3) . . ?
F16 C51 F18 106.5(3) . . ?
F16 C51 F17 108.1(3) . . ?
F16 C51 C50 111.8(3) . . ?
F17 C51 F18 105.5(3) . . ?
F17 C51 C50 113.9(3) . . ?
C8 C9 C10 120.1(4) . . ?
C11 C12 C7 120.1(3) . . ?
C21 C22 C23 120.0(3) . . ?
C25 C26 C27 120.0(4) . . ?
F12 C46 F10 107.5(3) . . ?
F12 C46 F11 106.5(3) . . ?
F12 C46 C45 111.7(3) . . ?
F10 C46 F11 106.9(3) . . ?
F10 C46 C45 110.6(3) . . ?
F11 C46 C45 113.3(3) . . ?
C24 C23 C22 120.2(3) . . ?
C10 C11 C12 119.5(4) . . ?
C28 C29 C30 120.1(4) . . ?
C33 C34 C35 119.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C23 C24 C19 120.0(3) . . ?
C3 C4 C5 120.3(3) . . ?
F7 C42 F9 105.9(4) . . ?
F7 C42 F8 104.4(4) . . ?
F7 C42 C43 112.1(3) . . ?
F9 C42 F8 108.0(4) . . ?
F9 C42 C43 111.9(3) . . ?
F8 C42 C43 114.0(3) . . ?
C16 C17 C18 120.0(4) . . ?
F4 C41 F5 105.1(4) . . ?
F4 C41 C40 114.5(3) . . ?
F5 C41 C40 109.0(4) . . ?
F6 C41 F4 108.8(4) . . ?
F6 C41 F5 106.4(4) . . ?
F6 C41 C40 112.4(3) . . ?
C4 C5 C6 119.7(4) . . ?
C28 C27 C26 120.5(4) . . ?
C15 C14 C13 120.0(3) . . ?
C4 C3 C2 120.7(4) . . ?
C17 C16 C15 120.5(3) . . ?
C34 C35 C36 119.8(3) . . ?
C29 C28 C27 120.0(3) . . ?
C34 C33 C32 120.8(3) . . ?
F13 C47 F14 107.1(3) . . ?
F13 C47 F15 105.9(4) . . ?
F13 C47 C48 112.4(3) . . ?
F14 C47 F15 108.0(3) . . ?
F14 C47 C48 110.2(3) . . ?
F15 C47 C48 112.9(3) . . ?
C14 C15 C16 120.1(3) . . ?
F3 C37 F2 105.6(4) . . ?
F3 C37 C38 114.0(3) . . ?
F1 C37 F3 107.3(4) . . ?
F1 C37 F2 108.3(4) . . ?
F1 C37 C38 111.3(4) . . ?
F2 C37 C38 110.1(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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_4-a
_database_code_depnum_ccdc_archive 'CCDC 2291957'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H45 As2 Eu F18 O8, 0.33(C H2 Cl2)'
_chemical_formula_sum            'C75.33 H45.67 As2 Cl0.67 Eu F18 O8'
_chemical_formula_weight         1746.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C76H45As2Cl2EuF18O8
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.5499(8)
_cell_length_b                   20.8456(8)
_cell_length_c                   28.2356(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13861.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.1680
_cell_measurement_theta_min      2.5810
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -1 0.1209
-2 -1 1 0.1354
-2 2 -1 0.1125
2 -2 1 0.1300
-1 -1 -2 0.0537
1 1 2 0.1035
-1 2 2 0.1211
-1 -1 1 0.1248

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
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
2.0000 1.0000 -1.0001 -0.0471 0.0455 -0.0336
-2.0000 -1.0000 1.0001 0.0471 -0.0455 0.0336
-2.0001 1.9999 -0.9999 -0.0252 0.0238 0.0876
2.0001 -1.9999 0.9999 0.0252 -0.0238 -0.0876
-1.0000 -1.0000 -1.9998 -0.0311 -0.0581 0.0156
1.0000 1.0000 1.9998 0.0311 0.0581 -0.0156
-1.0001 2.0000 1.9998 0.0378 0.0617 0.0531
-1.0000 -1.0000 1.0001 0.0395 -0.0329 0.0074

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.686
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 117.00   0.50    5.00    --   30.00  54.00-150.00  318
  2  ω     69.00 104.00   0.50    5.00    --   30.00  54.00  60.00   70
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0075864000
_diffrn_orient_matrix_UB_12      -0.0084112000
_diffrn_orient_matrix_UB_13      0.0235411000
_diffrn_orient_matrix_UB_21      0.0125899000
_diffrn_orient_matrix_UB_22      0.0287216000
_diffrn_orient_matrix_UB_23      0.0084111000
_diffrn_orient_matrix_UB_31      -0.0262680000
_diffrn_orient_matrix_UB_32      0.0161601000
_diffrn_orient_matrix_UB_33      -0.0027371000
_diffrn_oxdiff_digest_frames     
;
01ba417640500c6f4e3b5bb2ebbe26caaa0038854e9
;
_diffrn_oxdiff_digest_hkl        
;
01f7842faeece8d2485ad0fcd8df9a42bd0a3e
;
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12978
_reflns_number_total             23554
_reflns_odcompleteness_completeness 99.82
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         1.009
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         23554
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+29.6462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F18-C71 \\sim F15-C71
 with sigma of 0.02
 F16-C71 \\sim F13-C71
 with sigma of 0.02
 C71-F17 \\sim C71-F14
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F18, F17, F16, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F13, F15, F14, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(1)
 Sof(F18)=Sof(F16)=Sof(F17)=FVAR(1)
 Fixed Sof: Cl1(0.33333) Cl2(0.33333) C77(0.33333) H77A(0.33333) H77B(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C4(H4), C19(H19), C22(H22), C10(H10), C23(H23), C52(H52),
 C34(H34), C39(H39), C27(H27), C42(H42), C30(H30), C40(H40), C24(H24), C6(H6),
 C48(H48), C5(H5), C14(H14), C18(H18), C57(H57), C11(H11), C21(H21), C49(H49),
 C63(H63), C20(H20), C41(H41), C68(H68), C43(H43), C58(H58), C15(H15), C12(H12),
  C59(H59), C29(H29), C28(H28), C53(H53), C36(H36), C35(H35), C44(H44),
 C73(H73), C54(H54), C45(H45), C50(H50), C60(H60), C51(H51)
;
_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 0.44720(2) 0.77579(2) 0.63153(2) 0.01725(5) Uani 1 1 d . . . . .
As1 As 0.46096(2) 0.61301(2) 0.56547(2) 0.01655(9) Uani 1 1 d . . . . .
As2 As 0.31109(2) 0.75743(2) 0.70777(2) 0.02085(10) Uani 1 1 d . . . . .
O2 O 0.36721(11) 0.74932(14) 0.67257(10) 0.0215(6) Uani 1 1 d . . . . .
O4 O 0.44547(13) 0.88921(14) 0.61727(11) 0.0263(7) Uani 1 1 d . . . . .
O3 O 0.45603(12) 0.83338(15) 0.70630(10) 0.0246(7) Uani 1 1 d . . . . .
O8 O 0.50114(13) 0.69966(15) 0.67986(11) 0.0280(7) Uani 1 1 d . . . . .
F2 F 0.43641(12) 0.87581(16) 0.79657(10) 0.0464(8) Uani 1 1 d . . . . .
O7 O 0.54487(12) 0.81207(16) 0.64017(12) 0.0311(8) Uani 1 1 d . . . . .
O5 O 0.36903(12) 0.80315(16) 0.57764(11) 0.0268(7) Uani 1 1 d . . . . .
O6 O 0.48580(12) 0.79563(15) 0.55469(11) 0.0239(7) Uani 1 1 d . . . . .
F8 F 0.30392(13) 0.85079(17) 0.47388(11) 0.0536(9) Uani 1 1 d . . . . .
O1 O 0.44042(11) 0.67854(13) 0.59411(10) 0.0193(6) Uani 1 1 d . . . . .
F20 F 0.59197(14) 0.65012(16) 0.76645(12) 0.0562(9) Uani 1 1 d . . . . .
F19 F 0.52085(15) 0.60185(16) 0.73665(13) 0.0587(10) Uani 1 1 d . . . . .
F5 F 0.45040(16) 1.05231(15) 0.63343(14) 0.0645(10) Uani 1 1 d . . . . .
F3 F 0.52494(13) 0.86704(19) 0.78365(11) 0.0597(10) Uani 1 1 d . . . . .
F1 F 0.48582(17) 0.95934(16) 0.78380(12) 0.0666(11) Uani 1 1 d . . . . .
F21 F 0.59974(17) 0.60111(18) 0.69995(12) 0.0696(12) Uani 1 1 d . . . . .
F12 F 0.55625(15) 0.87056(19) 0.50205(13) 0.0674(11) Uani 1 1 d . . . . .
F6 F 0.43020(17) 0.99836(17) 0.57275(14) 0.0712(12) Uani 1 1 d . . . . .
F4 F 0.51676(15) 1.00545(18) 0.59516(15) 0.0705(12) Uani 1 1 d . . . . .
F11 F 0.53980(16) 0.78337(16) 0.46763(13) 0.0672(11) Uani 1 1 d . . . . .
F9 F 0.26795(14) 0.8113(2) 0.53702(14) 0.0826(14) Uani 1 1 d . . . . .
C1 C 0.40825(17) 0.5447(2) 0.57735(15) 0.0200(9) Uani 1 1 d . . . . .
C2 C 0.53519(17) 0.5822(2) 0.58327(15) 0.0202(9) Uani 1 1 d . . . . .
C31 C 0.30878(17) 0.8386(2) 0.74019(15) 0.0213(9) Uani 1 1 d . . . . .
F7 F 0.29791(17) 0.9075(2) 0.53674(15) 0.0985(18) Uani 1 1 d . . . . .
C38 C 0.31303(18) 0.8973(2) 0.71479(16) 0.0249(10) Uani 1 1 d . . . . .
C56 C 0.23332(18) 0.7026(2) 0.63696(17) 0.0261(10) Uani 1 1 d . . . . .
C9 C 0.41147(18) 0.5632(2) 0.66524(16) 0.0238(10) Uani 1 1 d . . . . .
H9 H 0.438903 0.596239 0.661669 0.029 Uiso 1 1 calc R . . . .
C13 C 0.53990(18) 0.5195(2) 0.59675(15) 0.0228(9) Uani 1 1 d . . . . .
H13 H 0.506746 0.494019 0.600247 0.027 Uiso 1 1 calc R . . . .
C3 C 0.46435(17) 0.6300(2) 0.49855(15) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.38689(17) 0.5112(2) 0.53968(16) 0.0227(9) Uani 1 1 d . . . . .
H4 H 0.398950 0.521606 0.508505 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3116(2) 0.6948(2) 0.75733(15) 0.0265(10) Uani 1 1 d . . . . .
F26 F 0.49879(16) 0.8686(2) 0.44525(14) 0.0932(16) Uani 1 1 d . . . . .
C67 C 0.3683(2) 0.8269(2) 0.53726(17) 0.0315(11) Uani 1 1 d . . . . .
C012 C 0.41773(18) 0.6596(2) 0.47426(15) 0.0211(9) Uani 1 1 d . . . . .
C37 C 0.31230(19) 0.9561(2) 0.74179(17) 0.0276(11) Uani 1 1 d . . . . .
C19 C 0.6294(2) 0.7221(3) 0.55914(19) 0.0354(12) Uani 1 1 d . . . . .
H19 H 0.626946 0.765920 0.550184 0.043 Uiso 1 1 calc R . . . .
C22 C 0.51415(18) 0.6177(2) 0.47536(15) 0.0217(9) Uani 1 1 d . . . . .
H22 H 0.544147 0.596796 0.491701 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3924(2) 0.5476(2) 0.70935(17) 0.0287(10) Uani 1 1 d . . . . .
H10 H 0.406900 0.569723 0.736162 0.034 Uiso 1 1 calc R . . . .
C8 C 0.39085(17) 0.5307(2) 0.62468(15) 0.0200(9) Uani 1 1 d . . . . .
C33 C 0.24078(18) 0.7488(2) 0.67341(16) 0.0251(10) Uani 1 1 d . . . . .
C25 C 0.42593(19) 0.6769(2) 0.42598(16) 0.0244(10) Uani 1 1 d . . . . .
C62 C 0.46704(19) 0.8903(2) 0.71747(17) 0.0273(10) Uani 1 1 d . . . . .
C75 C 0.5487(2) 0.6989(2) 0.69875(17) 0.0316(11) Uani 1 1 d . . . . .
C47 C 0.3619(2) 0.6843(2) 0.78473(17) 0.0286(11) Uani 1 1 d . . . . .
C69 C 0.46819(19) 0.8217(2) 0.51807(17) 0.0259(10) Uani 1 1 d . . . . .
C64 C 0.45810(19) 0.9382(2) 0.63986(18) 0.0287(11) Uani 1 1 d . . . . .
C23 C 0.52177(19) 0.6356(2) 0.42758(16) 0.0246(10) Uani 1 1 d . . . . .
H23 H 0.556679 0.626825 0.412015 0.029 Uiso 1 1 calc R . . . .
C52 C 0.19747(19) 0.7891(2) 0.68646(17) 0.0303(11) Uani 1 1 d . . . . .
H52 H 0.203319 0.819255 0.711240 0.036 Uiso 1 1 calc R . . . .
C34 C 0.30257(18) 0.8380(2) 0.78830(16) 0.0267(10) Uani 1 1 d . . . . .
H34 H 0.298860 0.798119 0.804313 0.032 Uiso 1 1 calc R . . . .
C39 C 0.31707(18) 0.9014(2) 0.66493(16) 0.0249(10) Uani 1 1 d . . . . .
H39 H 0.317670 0.863442 0.646346 0.030 Uiso 1 1 calc R . . . .
C17 C 0.58381(17) 0.6220(2) 0.57844(15) 0.0213(9) Uani 1 1 d . . . . .
C27 C 0.36434(18) 0.6701(2) 0.49545(17) 0.0268(10) Uani 1 1 d . . . . .
H27 H 0.358776 0.660035 0.527945 0.032 Uiso 1 1 calc R . . . .
C42 C 0.3165(2) 1.0147(2) 0.71784(19) 0.0347(12) Uani 1 1 d . . . . .
H42 H 0.316635 1.053438 0.735571 0.042 Uiso 1 1 calc R . . . .
C30 C 0.3798(2) 0.7040(2) 0.40090(17) 0.0323(12) Uani 1 1 d . . . . .
H30 H 0.384970 0.717161 0.368972 0.039 Uiso 1 1 calc R . . . .
C61 C 0.4787(2) 0.8991(2) 0.77057(19) 0.0345(12) Uani 1 1 d . . . . .
C40 C 0.3202(2) 0.9608(2) 0.64318(18) 0.0321(11) Uani 1 1 d . . . . .
H40 H 0.322180 0.963072 0.609620 0.039 Uiso 1 1 calc R . . . .
C24 C 0.47889(19) 0.6654(2) 0.40382(16) 0.0266(10) Uani 1 1 d . . . . .
H24 H 0.484614 0.678735 0.371990 0.032 Uiso 1 1 calc R . . . .
C6 C 0.32937(18) 0.4477(2) 0.59125(18) 0.0278(11) Uani 1 1 d . . . . .
H6 H 0.302063 0.414721 0.595767 0.033 Uiso 1 1 calc R . . . .
C48 C 0.4129(2) 0.7174(2) 0.77697(17) 0.0316(11) Uani 1 1 d . . . . .
H48 H 0.415066 0.748202 0.752240 0.038 Uiso 1 1 calc R . . . .
C5 C 0.34706(18) 0.4613(2) 0.54663(18) 0.0280(11) Uani 1 1 d . . . . .
H5 H 0.332874 0.437671 0.520414 0.034 Uiso 1 1 calc R . . . .
C14 C 0.59399(19) 0.4925(2) 0.60552(17) 0.0289(11) Uani 1 1 d . . . . .
H14 H 0.597206 0.449276 0.615892 0.035 Uiso 1 1 calc R . . . .
C18 C 0.58116(19) 0.6873(2) 0.56505(16) 0.0268(10) Uani 1 1 d . . . . .
H18 H 0.545274 0.706974 0.560130 0.032 Uiso 1 1 calc R . . . .
C57 C 0.27555(19) 0.6593(2) 0.62278(16) 0.0275(11) Uani 1 1 d . . . . .
H57 H 0.311888 0.660580 0.637364 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3517(2) 0.4991(3) 0.71564(18) 0.0344(12) Uani 1 1 d . . . . .
H11 H 0.338288 0.489105 0.746509 0.041 Uiso 1 1 calc R . . . .
C21 C 0.68708(19) 0.6314(3) 0.57919(17) 0.0330(12) Uani 1 1 d . . . . .
H21 H 0.723536 0.612838 0.583724 0.040 Uiso 1 1 calc R . . . .
C49 C 0.4596(2) 0.7060(3) 0.80447(19) 0.0441(14) Uani 1 1 d . . . . .
H49 H 0.493725 0.728910 0.798714 0.053 Uiso 1 1 calc R . . . .
C7 C 0.35021(17) 0.4809(2) 0.63111(17) 0.0241(9) Uani 1 1 d . . . . .
C65 C 0.4643(3) 0.9989(3) 0.6102(2) 0.0427(14) Uani 1 1 d . . . . .
C63 C 0.4692(2) 0.9432(2) 0.68866(18) 0.0329(12) Uani 1 1 d . . . . .
H63 H 0.478408 0.983787 0.701862 0.039 Uiso 1 1 calc R . . . .
C16 C 0.63828(18) 0.5937(2) 0.58605(16) 0.0265(10) Uani 1 1 d . . . . .
C20 C 0.6828(2) 0.6940(3) 0.56612(19) 0.0393(13) Uani 1 1 d . . . . .
H20 H 0.716192 0.718860 0.561719 0.047 Uiso 1 1 calc R . . . .
C41 C 0.3204(2) 1.0176(3) 0.66951(19) 0.0367(12) Uani 1 1 d . . . . .
H41 H 0.323226 1.057927 0.653988 0.044 Uiso 1 1 calc R . . . .
C68 C 0.4132(2) 0.8386(2) 0.50625(17) 0.0317(11) Uani 1 1 d . . . . .
H68 H 0.405857 0.858391 0.476569 0.038 Uiso 1 1 calc R . . . .
C43 C 0.2623(2) 0.6637(3) 0.76784(18) 0.0395(13) Uani 1 1 d . . . . .
H43 H 0.229452 0.671340 0.749131 0.047 Uiso 1 1 calc R . . . .
C58 C 0.2646(2) 0.6148(3) 0.58770(18) 0.0344(12) Uani 1 1 d . . . . .
H58 H 0.293200 0.584902 0.578945 0.041 Uiso 1 1 calc R . . . .
C15 C 0.64108(19) 0.5286(2) 0.59903(16) 0.0283(11) Uani 1 1 d . . . . .
H15 H 0.677268 0.509318 0.603384 0.034 Uiso 1 1 calc R . . . .
C66 C 0.3090(3) 0.8488(3) 0.5212(2) 0.0509(17) Uani 1 1 d . . . . .
C12 C 0.3315(2) 0.4668(2) 0.67770(19) 0.0330(12) Uani 1 1 d . . . . .
H12 H 0.304187 0.433829 0.682352 0.040 Uiso 1 1 calc R . . . .
C70 C 0.5154(2) 0.8369(3) 0.48251(18) 0.0367(12) Uani 1 1 d . . . . .
C72 C 0.5848(2) 0.7985(3) 0.6675(2) 0.0405(14) Uani 1 1 d . . . . .
C59 C 0.2114(2) 0.6132(3) 0.56474(19) 0.0409(13) Uani 1 1 d . . . . .
H59 H 0.204509 0.582992 0.540194 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3283(2) 0.7116(3) 0.42159(18) 0.0377(13) Uani 1 1 d . . . . .
H29 H 0.297456 0.728327 0.403828 0.045 Uiso 1 1 calc R . . . .
C76 C 0.5648(2) 0.6379(3) 0.72568(19) 0.0400(13) Uani 1 1 d . . . . .
C28 C 0.3206(2) 0.6946(3) 0.46939(18) 0.0356(12) Uani 1 1 d . . . . .
H28 H 0.284456 0.700253 0.483722 0.043 Uiso 1 1 calc R . . . .
C53 C 0.1443(2) 0.7863(3) 0.6635(2) 0.0397(13) Uani 1 1 d . . . . .
H53 H 0.114631 0.814555 0.672625 0.048 Uiso 1 1 calc R . . . .
C36 C 0.3069(2) 0.9522(2) 0.79136(18) 0.0347(12) Uani 1 1 d . . . . .
H36 H 0.306921 0.990812 0.809287 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3016(2) 0.8954(3) 0.81451(17) 0.0356(12) Uani 1 1 d . . . . .
H35 H 0.297265 0.894400 0.847952 0.043 Uiso 1 1 calc R . . . .
C44 C 0.2594(3) 0.6203(3) 0.8062(2) 0.0539(17) Uani 1 1 d . . . . .
H44 H 0.224643 0.599452 0.813696 0.065 Uiso 1 1 calc R . . . .
C46 C 0.3594(2) 0.6393(3) 0.82259(19) 0.0404(13) Uani 1 1 d . . . . .
F18 F 0.6619(4) 0.8495(4) 0.7087(3) 0.088(3) Uani 0.673(11) 1 d D U P A 1
C55 C 0.1792(2) 0.7006(2) 0.61404(18) 0.0317(11) Uani 1 1 d . . . . .
C73 C 0.5905(2) 0.7464(3) 0.6973(2) 0.0460(15) Uani 1 1 d . . . . .
H73 H 0.623042 0.742819 0.716979 0.055 Uiso 1 1 calc R . . . .
F16 F 0.6142(3) 0.9077(3) 0.6659(3) 0.076(3) Uani 0.673(11) 1 d D U P A 1
C54 C 0.1359(2) 0.7433(3) 0.6283(2) 0.0407(13) Uani 1 1 d . . . . .
H54 H 0.100025 0.741688 0.612947 0.049 Uiso 1 1 calc R . . . .
C45 C 0.3071(3) 0.6087(3) 0.8322(2) 0.0539(17) Uani 1 1 d . . . . .
H45 H 0.305080 0.579069 0.857711 0.065 Uiso 1 1 calc R . . . .
C50 C 0.4575(3) 0.6611(3) 0.8407(2) 0.0599(19) Uani 1 1 d . . . . .
H50 H 0.490462 0.653113 0.859159 0.072 Uiso 1 1 calc R . . . .
C60 C 0.1701(2) 0.6551(3) 0.5780(2) 0.0430(14) Uani 1 1 d . . . . .
H60 H 0.134322 0.653655 0.562542 0.052 Uiso 1 1 calc R . . . .
C51 C 0.4087(3) 0.6283(3) 0.8503(2) 0.0580(18) Uani 1 1 d . . . . .
H51 H 0.407748 0.598113 0.875513 0.070 Uiso 1 1 calc R . . . .
C71 C 0.6337(3) 0.8480(4) 0.6662(3) 0.0597(15) Uani 1 1 d D U . . .
F17 F 0.6683(3) 0.8384(5) 0.6335(3) 0.095(3) Uani 0.673(11) 1 d D U P A 1
Cl1 Cl 0.3740(3) 0.9919(3) 0.4752(2) 0.0850(19) Uani 0.3333 1 d . . P . .
Cl2 Cl 0.2775(2) 1.0513(4) 0.4337(3) 0.109(3) Uani 0.3333 1 d . . P . .
C77 C 0.3458(8) 1.0381(17) 0.4376(7) 0.112(12) Uani 0.3333 1 d . . P . .
H77A H 0.357936 1.022412 0.406076 0.134 Uiso 0.3333 1 calc R . P . .
H77B H 0.363820 1.080590 0.441920 0.134 Uiso 0.3333 1 calc R . P . .
F13 F 0.6381(9) 0.8844(12) 0.6984(8) 0.125(7) Uani 0.327(11) 1 d D U P A 2
F14 F 0.6377(6) 0.8783(10) 0.6236(6) 0.100(7) Uani 0.327(11) 1 d D U P A 2
F15 F 0.6861(5) 0.8127(8) 0.6629(8) 0.101(6) Uani 0.327(11) 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 O2 2.279(3) . ?
Eu1 O4 2.399(3) . ?
Eu1 O3 2.438(3) . ?
Eu1 O8 2.448(3) . ?
Eu1 O7 2.434(3) . ?
Eu1 O5 2.455(3) . ?
Eu1 O6 2.388(3) . ?
Eu1 O1 2.292(3) . ?
As1 O1 1.659(3) . ?
As1 C1 1.919(4) . ?
As1 C2 1.929(4) . ?
As1 C3 1.924(4) . ?
As2 O2 1.662(3) . ?
As2 C31 1.925(4) . ?
As2 C32 1.914(4) . ?
As2 C33 1.927(4) . ?
O4 C64 1.240(5) . ?
O3 C62 1.254(5) . ?
O8 C75 1.241(5) . ?
F2 C61 1.330(6) . ?
O7 C72 1.250(6) . ?
O5 C67 1.244(6) . ?
O6 C69 1.240(5) . ?
F8 C66 1.343(6) . ?
F20 C76 1.341(6) . ?
F19 C76 1.316(6) . ?
F5 C65 1.332(6) . ?
F3 C61 1.330(6) . ?
F1 C61 1.320(6) . ?
F21 C76 1.338(6) . ?
F12 C70 1.313(6) . ?
F6 C65 1.328(6) . ?
F4 C65 1.314(6) . ?
F11 C70 1.323(6) . ?
F9 C66 1.321(8) . ?
C1 C4 1.368(6) . ?
C1 C8 1.428(6) . ?
C2 C13 1.365(6) . ?
C2 C17 1.420(6) . ?
C31 C38 1.420(6) . ?
C31 C34 1.366(6) . ?
F7 C66 1.325(7) . ?
C38 C37 1.444(6) . ?
C38 C39 1.414(6) . ?
C56 C33 1.421(6) . ?
C56 C57 1.402(6) . ?
C56 C55 1.430(6) . ?
C9 C10 1.363(6) . ?
C9 C8 1.417(6) . ?
C13 C14 1.415(6) . ?
C3 C012 1.434(6) . ?
C3 C22 1.368(6) . ?
C4 C5 1.414(6) . ?
C32 C47 1.430(6) . ?
C32 C43 1.364(7) . ?
F26 C70 1.303(6) . ?
C67 C68 1.394(7) . ?
C67 C66 1.537(7) . ?
C012 C25 1.423(6) . ?
C012 C27 1.409(6) . ?
C37 C42 1.401(7) . ?
C37 C36 1.408(7) . ?
C19 C18 1.359(6) . ?
C19 C20 1.400(7) . ?
C22 C23 1.411(6) . ?
C10 C11 1.405(7) . ?
C8 C7 1.423(6) . ?
C33 C52 1.372(6) . ?
C25 C30 1.415(6) . ?
C25 C24 1.416(6) . ?
C62 C61 1.535(7) . ?
C62 C63 1.371(7) . ?
C75 C76 1.529(7) . ?
C75 C73 1.397(7) . ?
C47 C48 1.404(7) . ?
C47 C46 1.423(7) . ?
C69 C68 1.384(6) . ?
C69 C70 1.531(7) . ?
C64 C65 1.525(7) . ?
C64 C63 1.406(7) . ?
C23 C24 1.363(6) . ?
C52 C53 1.411(6) . ?
C34 C35 1.407(6) . ?
C39 C40 1.384(6) . ?
C17 C18 1.414(6) . ?
C17 C16 1.428(6) . ?
C27 C28 1.365(6) . ?
C42 C41 1.369(7) . ?
C30 C29 1.354(7) . ?
C40 C41 1.398(7) . ?
C6 C5 1.357(7) . ?
C6 C7 1.409(6) . ?
C48 C49 1.366(7) . ?
C14 C15 1.352(7) . ?
C57 C58 1.382(7) . ?
C11 C12 1.352(7) . ?
C21 C16 1.405(6) . ?
C21 C20 1.361(7) . ?
C49 C50 1.388(8) . ?
C7 C12 1.418(7) . ?
C16 C15 1.408(7) . ?
C43 C44 1.412(7) . ?
C58 C59 1.410(7) . ?
C72 C73 1.379(8) . ?
C72 C71 1.546(8) . ?
C59 C60 1.360(7) . ?
C29 C28 1.407(7) . ?
C53 C54 1.353(7) . ?
C36 C35 1.359(7) . ?
C44 C45 1.365(8) . ?
C46 C45 1.413(8) . ?
C46 C51 1.420(8) . ?
F18 C71 1.374(9) . ?
C55 C54 1.412(7) . ?
C55 C60 1.408(7) . ?
F16 C71 1.327(9) . ?
C50 C51 1.363(9) . ?
C71 F17 1.248(9) . ?
C71 F13 1.190(15) . ?
C71 F14 1.361(13) . ?
C71 F15 1.440(13) . ?
Cl1 C77 1.58(2) . ?
Cl2 C77 1.635(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O4 108.05(10) . . ?
O2 Eu1 O3 75.49(10) . . ?
O2 Eu1 O8 89.34(11) . . ?
O2 Eu1 O7 143.65(11) . . ?
O2 Eu1 O5 75.62(11) . . ?
O2 Eu1 O6 144.90(10) . . ?
O2 Eu1 O1 87.86(10) . . ?
O4 Eu1 O3 70.21(10) . . ?
O4 Eu1 O8 137.84(10) . . ?
O4 Eu1 O7 74.13(11) . . ?
O4 Eu1 O5 69.78(10) . . ?
O3 Eu1 O8 78.01(10) . . ?
O3 Eu1 O5 119.09(10) . . ?
O8 Eu1 O5 152.24(11) . . ?
O7 Eu1 O3 71.31(10) . . ?
O7 Eu1 O8 69.83(11) . . ?
O7 Eu1 O5 134.31(11) . . ?
O6 Eu1 O4 71.54(10) . . ?
O6 Eu1 O3 132.00(10) . . ?
O6 Eu1 O8 114.91(10) . . ?
O6 Eu1 O7 71.19(11) . . ?
O6 Eu1 O5 71.47(10) . . ?
O1 Eu1 O4 142.50(10) . . ?
O1 Eu1 O3 147.24(10) . . ?
O1 Eu1 O8 73.73(10) . . ?
O1 Eu1 O7 112.77(10) . . ?
O1 Eu1 O5 82.38(10) . . ?
O1 Eu1 O6 76.16(10) . . ?
O1 As1 C1 109.71(16) . . ?
O1 As1 C2 114.28(16) . . ?
O1 As1 C3 109.80(16) . . ?
C1 As1 C2 107.08(18) . . ?
C1 As1 C3 109.60(18) . . ?
C3 As1 C2 106.25(18) . . ?
O2 As2 C31 113.34(16) . . ?
O2 As2 C32 111.25(17) . . ?
O2 As2 C33 111.89(17) . . ?
C31 As2 C33 107.27(19) . . ?
C32 As2 C31 104.60(19) . . ?
C32 As2 C33 108.1(2) . . ?
As2 O2 Eu1 159.46(17) . . ?
C64 O4 Eu1 136.1(3) . . ?
C62 O3 Eu1 134.5(3) . . ?
C75 O8 Eu1 135.8(3) . . ?
C72 O7 Eu1 134.6(3) . . ?
C67 O5 Eu1 132.2(3) . . ?
C69 O6 Eu1 134.9(3) . . ?
As1 O1 Eu1 158.83(16) . . ?
C4 C1 As1 118.7(3) . . ?
C4 C1 C8 121.2(4) . . ?
C8 C1 As1 120.0(3) . . ?
C13 C2 As1 117.7(3) . . ?
C13 C2 C17 121.3(4) . . ?
C17 C2 As1 120.8(3) . . ?
C38 C31 As2 121.0(3) . . ?
C34 C31 As2 117.8(4) . . ?
C34 C31 C38 121.2(4) . . ?
C31 C38 C37 117.6(4) . . ?
C39 C38 C31 124.1(4) . . ?
C39 C38 C37 118.3(4) . . ?
C33 C56 C55 117.3(4) . . ?
C57 C56 C33 123.8(4) . . ?
C57 C56 C55 119.0(4) . . ?
C10 C9 C8 120.8(4) . . ?
C2 C13 C14 120.2(4) . . ?
C012 C3 As1 121.2(3) . . ?
C22 C3 As1 118.1(3) . . ?
C22 C3 C012 120.5(4) . . ?
C1 C4 C5 120.7(4) . . ?
C47 C32 As2 120.4(3) . . ?
C43 C32 As2 118.5(4) . . ?
C43 C32 C47 120.9(4) . . ?
O5 C67 C68 129.4(4) . . ?
O5 C67 C66 113.7(5) . . ?
C68 C67 C66 116.9(5) . . ?
C25 C012 C3 117.6(4) . . ?
C27 C012 C3 123.1(4) . . ?
C27 C012 C25 119.3(4) . . ?
C42 C37 C38 119.0(4) . . ?
C42 C37 C36 122.4(5) . . ?
C36 C37 C38 118.6(5) . . ?
C18 C19 C20 120.7(5) . . ?
C3 C22 C23 121.2(4) . . ?
C9 C10 C11 120.8(5) . . ?
C9 C8 C1 124.1(4) . . ?
C9 C8 C7 118.4(4) . . ?
C7 C8 C1 117.5(4) . . ?
C56 C33 As2 122.3(3) . . ?
C52 C33 As2 116.5(4) . . ?
C52 C33 C56 121.2(4) . . ?
C30 C25 C012 118.4(4) . . ?
C30 C25 C24 121.5(4) . . ?
C24 C25 C012 120.0(4) . . ?
O3 C62 C61 113.3(4) . . ?
O3 C62 C63 128.2(5) . . ?
C63 C62 C61 118.4(4) . . ?
O8 C75 C76 116.7(5) . . ?
O8 C75 C73 127.8(5) . . ?
C73 C75 C76 115.4(4) . . ?
C48 C47 C32 123.2(4) . . ?
C48 C47 C46 118.5(5) . . ?
C46 C47 C32 118.3(5) . . ?
O6 C69 C68 128.7(4) . . ?
O6 C69 C70 113.2(4) . . ?
C68 C69 C70 118.0(4) . . ?
O4 C64 C65 115.1(4) . . ?
O4 C64 C63 127.6(5) . . ?
C63 C64 C65 117.3(4) . . ?
C24 C23 C22 119.8(4) . . ?
C33 C52 C53 120.7(5) . . ?
C31 C34 C35 121.1(5) . . ?
C40 C39 C38 120.0(4) . . ?
C2 C17 C16 118.0(4) . . ?
C18 C17 C2 123.5(4) . . ?
C18 C17 C16 118.5(4) . . ?
C28 C27 C012 120.1(4) . . ?
C41 C42 C37 121.7(5) . . ?
C29 C30 C25 121.2(5) . . ?
F2 C61 C62 111.2(4) . . ?
F3 C61 F2 106.0(4) . . ?
F3 C61 C62 111.0(4) . . ?
F1 C61 F2 106.6(4) . . ?
F1 C61 F3 107.2(4) . . ?
F1 C61 C62 114.4(4) . . ?
C39 C40 C41 121.5(5) . . ?
C23 C24 C25 120.8(4) . . ?
C5 C6 C7 122.1(4) . . ?
C49 C48 C47 120.9(5) . . ?
C6 C5 C4 119.1(4) . . ?
C15 C14 C13 119.5(5) . . ?
C19 C18 C17 120.7(4) . . ?
C58 C57 C56 120.3(4) . . ?
C12 C11 C10 119.9(5) . . ?
C20 C21 C16 120.8(5) . . ?
C48 C49 C50 120.5(6) . . ?
C6 C7 C8 119.4(4) . . ?
C6 C7 C12 122.0(4) . . ?
C12 C7 C8 118.6(4) . . ?
F5 C65 C64 113.6(5) . . ?
F6 C65 F5 104.6(5) . . ?
F6 C65 C64 111.8(4) . . ?
F4 C65 F5 107.7(5) . . ?
F4 C65 F6 108.2(5) . . ?
F4 C65 C64 110.6(5) . . ?
C62 C63 C64 121.0(5) . . ?
C21 C16 C17 118.9(5) . . ?
C21 C16 C15 122.4(4) . . ?
C15 C16 C17 118.6(4) . . ?
C21 C20 C19 120.4(5) . . ?
C42 C41 C40 119.5(5) . . ?
C69 C68 C67 121.0(4) . . ?
C32 C43 C44 120.9(5) . . ?
C57 C58 C59 120.7(5) . . ?
C14 C15 C16 122.2(4) . . ?
F8 C66 C67 112.5(5) . . ?
F9 C66 F8 106.8(5) . . ?
F9 C66 F7 106.9(5) . . ?
F9 C66 C67 112.9(5) . . ?
F7 C66 F8 106.5(5) . . ?
F7 C66 C67 110.8(5) . . ?
C11 C12 C7 121.5(4) . . ?
F12 C70 F11 105.4(4) . . ?
F12 C70 C69 111.5(4) . . ?
F11 C70 C69 110.5(4) . . ?
F26 C70 F12 106.7(5) . . ?
F26 C70 F11 107.6(5) . . ?
F26 C70 C69 114.6(4) . . ?
O7 C72 C73 128.9(5) . . ?
O7 C72 C71 113.1(5) . . ?
C73 C72 C71 118.0(5) . . ?
C60 C59 C58 119.5(5) . . ?
C30 C29 C28 120.0(4) . . ?
F20 C76 C75 112.7(5) . . ?
F19 C76 F20 106.4(5) . . ?
F19 C76 F21 106.5(5) . . ?
F19 C76 C75 113.3(4) . . ?
F21 C76 F20 106.4(4) . . ?
F21 C76 C75 111.0(5) . . ?
C27 C28 C29 120.9(5) . . ?
C54 C53 C52 119.7(5) . . ?
C35 C36 C37 122.4(5) . . ?
C36 C35 C34 119.2(5) . . ?
C45 C44 C43 119.1(6) . . ?
C45 C46 C47 118.5(5) . . ?
C45 C46 C51 122.3(5) . . ?
C51 C46 C47 119.1(5) . . ?
C54 C55 C56 119.7(5) . . ?
C60 C55 C56 118.8(5) . . ?
C60 C55 C54 121.4(4) . . ?
C72 C73 C75 120.6(4) . . ?
C53 C54 C55 121.4(5) . . ?
C44 C45 C46 122.3(5) . . ?
C51 C50 C49 121.0(6) . . ?
C59 C60 C55 121.6(5) . . ?
C50 C51 C46 119.9(6) . . ?
F18 C71 C72 110.7(6) . . ?
F16 C71 C72 111.7(6) . . ?
F16 C71 F18 98.7(7) . . ?
F17 C71 C72 113.5(7) . . ?
F17 C71 F18 109.5(8) . . ?
F17 C71 F16 111.8(8) . . ?
F13 C71 C72 118.2(12) . . ?
F13 C71 F14 111.9(16) . . ?
F13 C71 F15 107.5(14) . . ?
F14 C71 C72 112.6(8) . . ?
F14 C71 F15 96.8(13) . . ?
F15 C71 C72 107.4(8) . . ?
Cl1 C77 Cl2 124.1(18) . . ?

_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 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.914
####################################################################### 
# 
# 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_1-b
_database_code_depnum_ccdc_archive 'CCDC 2291952'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 As2 F18 Gd O8'
_chemical_formula_sum            'C51 H33 As2 F18 Gd O8'
_chemical_formula_weight         1422.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         Gd1F18O8As2C51H33
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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0344(7)
_cell_length_b                   13.6783(6)
_cell_length_c                   31.1253(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.629(5)
_cell_angle_gamma                90
_cell_volume                     5548.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.4390
_cell_measurement_theta_min      2.9060
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 -4 7 0.0134
-1 -19 4 0.2185
-18 3 -6 0.1424
13 -3 -31 0.0360
-13 1 32 0.1140
-8 16 16 0.2436
-1 -3 -43 0.0717
1 3 43 0.0977
0 19 10 0.2368
-14 -4 -26 0.1216
14 4 26 0.0460
-18 -4 9 0.1342
17 6 -9 0.0412
11 6 -34 0.0454
-10 -7 33 0.1296
-3 7 -41 0.1121
3 -2 43 0.0869

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
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
17.6436 -4.3086 6.6569 -0.0000 -0.9701 -0.2425
-0.9875 -19.1955 4.0636 0.0000 0.0596 -0.9982
-17.8739 3.1586 -6.4684 0.0000 0.9831 0.1829
12.7750 -3.0589 -31.0972 0.8057 -0.5854 -0.0905
-12.8190 1.3253 31.6268 -0.8090 0.5878 0.0000
-7.9570 15.9630 15.9647 -0.4974 0.3614 0.7886
-1.1795 -2.8040 -43.2824 0.9771 0.2077 -0.0454
1.1812 2.5727 43.3566 -0.9776 -0.2078 0.0333
0.2845 18.8339 9.5767 -0.3093 -0.0657 0.9487
-14.2625 -3.8236 -25.7938 0.4955 0.8582 -0.1339
14.2467 3.9664 25.7329 -0.4950 -0.8573 0.1414
-17.5293 -4.4219 8.7318 -0.2998 0.9227 -0.2425
17.1340 5.8426 -8.8876 0.2932 -0.9023 0.3162
10.5833 5.5277 -33.8779 0.8083 -0.4667 0.3590
-10.2458 -6.8770 33.1715 -0.7831 0.4521 -0.4270
-2.8258 6.6391 -40.5735 0.8561 0.2782 0.4356
3.0354 -2.4494 42.8307 -0.9267 -0.3011 -0.2249

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00 118.00   0.50    4.00    --   30.00  54.00 -60.00  222
  2  ω     -5.00 119.00   0.50    4.00    --   30.00  54.00  30.00  248
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072160000
_diffrn_orient_matrix_UB_12      -0.0051218000
_diffrn_orient_matrix_UB_13      -0.0224407000
_diffrn_orient_matrix_UB_21      -0.0540033000
_diffrn_orient_matrix_UB_22      -0.0010168000
_diffrn_orient_matrix_UB_23      -0.0032611000
_diffrn_orient_matrix_UB_31      -0.0003005000
_diffrn_orient_matrix_UB_32      0.0515355000
_diffrn_orient_matrix_UB_33      -0.0022814000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7578
_reflns_number_total             11345
_reflns_odcompleteness_completeness 99.84
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.013
_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)+(0.0442P)²+1.9941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C40-C41
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F8 \\sim F7 \\sim F9 \\sim C41: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
F4 \\sim F6 \\sim F5 \\sim C41: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 F8, F7, C41, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5, F4, C41, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F5)=Sof(F6)=Sof(F4)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F7)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C22(H22), C10(H10), C39(H39), C23(H23), C44(H44), C49(H49), C14(H14),
 C32(H32), C13(H13), C27(H27), C8(H8), C36(H36), C18(H18), C24(H24), C4(H4),
 C28(H28), C29(H29), C26(H26), C6(H6), C7(H7), C17(H17), C11(H11), C25(H25),
 C16(H16), C5(H5), C15(H15), C31(H31), C33(H33), C35(H35), C34(H34), C30(H30),
 C12(H12)
;
_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
Gd1 Gd 0.26053(2) 0.68044(2) 0.60496(2) 0.04580(9) Uani 1 1 d . . . . .
As2 As 0.22906(4) 0.94438(4) 0.56995(2) 0.05041(15) Uani 1 1 d . . . . .
As1 As 0.24365(4) 0.50091(4) 0.69602(2) 0.05307(15) Uani 1 1 d . . . . .
O1 O 0.2918(3) 0.5851(2) 0.66411(11) 0.0554(9) Uani 1 1 d . . . . .
O6 O 0.2897(3) 0.5159(3) 0.57939(12) 0.0620(10) Uani 1 1 d . . . . .
O8 O 0.1159(3) 0.7082(3) 0.65247(12) 0.0612(10) Uani 1 1 d . . . . .
O7 O 0.1036(3) 0.6376(3) 0.56822(13) 0.0631(10) Uani 1 1 d . . . . .
O5 O 0.3041(3) 0.6844(3) 0.52933(12) 0.0636(10) Uani 1 1 d . . . . .
O3 O 0.3226(3) 0.7995(3) 0.65668(13) 0.0629(10) Uani 1 1 d . . . . .
O2 O 0.2053(3) 0.8288(2) 0.58125(12) 0.0586(9) Uani 1 1 d . . . . .
O4 O 0.4431(3) 0.6817(3) 0.60507(13) 0.0681(11) Uani 1 1 d . . . . .
C2 C 0.1048(4) 0.4670(4) 0.68020(19) 0.0577(14) Uani 1 1 d . . . . .
C19 C 0.3725(4) 0.9709(4) 0.56996(17) 0.0545(14) Uani 1 1 d . . . . .
C9 C 0.0807(5) 0.4501(4) 0.6380(2) 0.0662(16) Uani 1 1 d . . . . .
H9 H 0.131630 0.453285 0.617351 0.079 Uiso 1 1 calc R U . . .
F2 F 0.3671(6) 0.9768(4) 0.69338(19) 0.186(3) Uani 1 1 d . . . . .
C43 C 0.3185(5) 0.6216(5) 0.50104(19) 0.0679(17) Uani 1 1 d . . . . .
C21 C 0.1642(4) 1.0266(4) 0.61109(18) 0.0586(14) Uani 1 1 d . . . . .
F12 F 0.3452(5) 0.3230(3) 0.51192(16) 0.152(2) Uani 1 1 d . . . . .
C22 C 0.4364(5) 0.9076(4) 0.5491(2) 0.0696(17) Uani 1 1 d . . . . .
H22 H 0.409672 0.851363 0.536489 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2429(4) 0.5505(4) 0.75355(17) 0.0562(14) Uani 1 1 d . . . . .
C45 C 0.3136(5) 0.4772(4) 0.54491(19) 0.0627(15) Uani 1 1 d . . . . .
C50 C 0.0220(4) 0.7150(4) 0.6467(2) 0.0626(15) Uani 1 1 d . . . . .
C38 C 0.4071(5) 0.8195(4) 0.67312(18) 0.0621(15) Uani 1 1 d . . . . .
C10 C -0.0181(6) 0.4286(5) 0.6259(2) 0.084(2) Uani 1 1 d . . . . .
H10 H -0.033974 0.417048 0.597184 0.101 Uiso 1 1 calc R U . . .
C20 C 0.1763(4) 0.9692(5) 0.51336(17) 0.0611(15) Uani 1 1 d . . . . .
F10 F 0.3811(7) 0.3377(4) 0.5773(2) 0.207(4) Uani 1 1 d . . . . .
F1 F 0.3450(5) 0.8739(5) 0.73903(19) 0.177(3) Uani 1 1 d . . . . .
C39 C 0.5008(5) 0.7790(5) 0.6624(2) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.558576 0.797185 0.678284 0.100 Uiso 1 1 calc R U . . .
C1 C 0.3265(5) 0.3856(4) 0.6934(2) 0.0635(15) Uani 1 1 d . . . . .
C23 C 0.5401(5) 0.9269(6) 0.5467(2) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.582937 0.884346 0.532007 0.107 Uiso 1 1 calc R U . . .
F11 F 0.2319(6) 0.3281(3) 0.5564(2) 0.175(3) Uani 1 1 d . . . . .
C40 C 0.5124(5) 0.7133(5) 0.6295(2) 0.0766(18) Uani 1 1 d D . . . .
F15 F 0.3623(7) 0.7462(4) 0.45337(17) 0.215(4) Uani 1 1 d . . . . .
C44 C 0.3284(6) 0.5210(5) 0.5060(2) 0.081(2) Uani 1 1 d . . . . .
H44 H 0.345521 0.482781 0.482433 0.097 Uiso 1 1 calc R U . . .
C49 C -0.0335(4) 0.6961(4) 0.6100(2) 0.0694(17) Uani 1 1 d . . . . .
H49 H -0.103571 0.708843 0.609602 0.083 Uiso 1 1 calc R U . . .
C48 C 0.0112(5) 0.6591(4) 0.5738(2) 0.0684(17) Uani 1 1 d . . . . .
C14 C 0.2566(6) 0.4907(5) 0.7886(2) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.265776 0.423843 0.784895 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1499(6) 1.1247(5) 0.6046(2) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.172726 1.154283 0.579571 0.106 Uiso 1 1 calc R U . . .
C13 C 0.0316(6) 0.4597(6) 0.7104(2) 0.102(3) Uani 1 1 d . . . . .
H13 H 0.047837 0.469982 0.739257 0.122 Uiso 1 1 calc R U . . .
C27 C 0.1854(6) 1.0565(6) 0.4938(2) 0.099(3) Uani 1 1 d . . . . .
H27 H 0.217954 1.108210 0.507764 0.119 Uiso 1 1 calc R U . . .
C37 C 0.4035(7) 0.8970(6) 0.7078(3) 0.088(2) Uani 1 1 d . . . . .
F3 F 0.4899(4) 0.9200(5) 0.7255(2) 0.180(3) Uani 1 1 d . . . . .
F17 F -0.0208(6) 0.6696(7) 0.5000(2) 0.229(5) Uani 1 1 d . . . . .
C8 C 0.2916(6) 0.2996(5) 0.7106(3) 0.102(3) Uani 1 1 d . . . . .
H8 H 0.226979 0.295909 0.722789 0.122 Uiso 1 1 calc R U . . .
C46 C 0.3253(8) 0.3668(5) 0.5471(3) 0.095(2) Uani 1 1 d . . . . .
F13 F 0.3683(8) 0.6088(5) 0.42823(18) 0.232(4) Uani 1 1 d . . . . .
C36 C 0.1325(6) 0.9843(6) 0.6482(2) 0.088(2) Uani 1 1 d . . . . .
H36 H 0.142419 0.917838 0.653050 0.106 Uiso 1 1 calc R U . . .
C18 C 0.2326(6) 0.6490(5) 0.7587(2) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.225310 0.689572 0.734900 0.106 Uiso 1 1 calc R U . . .
C24 C 0.5798(5) 1.0087(6) 0.5660(2) 0.092(2) Uani 1 1 d . . . . .
H24 H 0.649847 1.020978 0.564840 0.111 Uiso 1 1 calc R U . . .
C4 C 0.4191(6) 0.3907(6) 0.6745(2) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.441140 0.448896 0.662231 0.103 Uiso 1 1 calc R U . . .
C28 C 0.1453(9) 1.0683(9) 0.4524(3) 0.135(4) Uani 1 1 d . . . . .
H28 H 0.149601 1.128843 0.438966 0.162 Uiso 1 1 calc R U . . .
C29 C 0.1007(8) 0.9931(12) 0.4317(3) 0.152(6) Uani 1 1 d . . . . .
H29 H 0.074069 1.002185 0.404168 0.182 Uiso 1 1 calc R U . . .
C42 C 0.3247(11) 0.6667(8) 0.4559(3) 0.124(4) Uani 1 1 d . . . . .
C26 C 0.4126(5) 1.0543(5) 0.5889(2) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.369630 1.098086 0.602766 0.098 Uiso 1 1 calc R U . . .
F14 F 0.2302(8) 0.6742(7) 0.4404(2) 0.236(5) Uani 1 1 d . . . . .
C6 C 0.4480(9) 0.2235(7) 0.6912(3) 0.124(4) Uani 1 1 d . . . . .
H6 H 0.490296 0.168733 0.690907 0.149 Uiso 1 1 calc R U . . .
C7 C 0.3557(9) 0.2174(6) 0.7092(3) 0.121(3) Uani 1 1 d . . . . .
H7 H 0.333865 0.158479 0.720840 0.146 Uiso 1 1 calc R U . . .
C17 C 0.2333(7) 0.6874(6) 0.7990(3) 0.105(3) Uani 1 1 d . . . . .
H17 H 0.225986 0.754542 0.802490 0.126 Uiso 1 1 calc R U . . .
C11 C -0.0929(6) 0.4242(6) 0.6558(3) 0.098(2) Uani 1 1 d . . . . .
H11 H -0.160558 0.412624 0.647545 0.118 Uiso 1 1 calc R U . . .
C25 C 0.5175(6) 1.0722(6) 0.5870(3) 0.100(3) Uani 1 1 d . . . . .
H25 H 0.545051 1.127658 0.600006 0.120 Uiso 1 1 calc R U . . .
F18 F -0.1475(5) 0.6742(8) 0.5375(3) 0.262(5) Uani 1 1 d . . . . .
C16 C 0.2443(6) 0.6292(8) 0.8345(2) 0.106(3) Uani 1 1 d . . . . .
H16 H 0.243462 0.656510 0.861870 0.128 Uiso 1 1 calc R U . . .
C5 C 0.4812(7) 0.3080(7) 0.6735(3) 0.108(3) Uani 1 1 d . . . . .
H5 H 0.545275 0.310789 0.660662 0.129 Uiso 1 1 calc R U . . .
F16 F -0.0747(6) 0.5510(5) 0.5289(2) 0.196(3) Uani 1 1 d . . . . .
C15 C 0.2567(7) 0.5307(7) 0.8294(2) 0.111(3) Uani 1 1 d . . . . .
H15 H 0.265174 0.490611 0.853359 0.133 Uiso 1 1 calc R U . . .
C31 C 0.1308(6) 0.8928(6) 0.4927(2) 0.101(2) Uani 1 1 d . . . . .
H31 H 0.124145 0.832881 0.506463 0.122 Uiso 1 1 calc R U . . .
C33 C 0.1013(8) 1.1789(6) 0.6356(3) 0.117(3) Uani 1 1 d . . . . .
H33 H 0.090502 1.245251 0.630856 0.140 Uiso 1 1 calc R U . . .
C35 C 0.0850(7) 1.0424(8) 0.6787(3) 0.120(3) Uani 1 1 d . . . . .
H35 H 0.063240 1.014464 0.704280 0.144 Uiso 1 1 calc R U . . .
C34 C 0.0698(7) 1.1397(8) 0.6717(4) 0.118(3) Uani 1 1 d . . . . .
H34 H 0.037536 1.177970 0.692275 0.141 Uiso 1 1 calc R U . . .
C30 C 0.0941(7) 0.9047(10) 0.4505(3) 0.142(4) Uani 1 1 d . . . . .
H30 H 0.065444 0.852208 0.435658 0.171 Uiso 1 1 calc R U . . .
C47 C -0.0559(7) 0.6385(8) 0.5338(4) 0.111(3) Uani 1 1 d . . . . .
C12 C -0.0677(7) 0.4369(8) 0.6981(3) 0.136(4) Uani 1 1 d . . . . .
H12 H -0.117977 0.430145 0.718874 0.163 Uiso 1 1 calc R U . . .
F19 F -0.1051(7) 0.6949(6) 0.6978(3) 0.240(5) Uani 1 1 d . . . . .
F20 F -0.0900(8) 0.8246(6) 0.6783(2) 0.240(5) Uani 1 1 d . . . . .
F21 F 0.0145(5) 0.7709(8) 0.7167(2) 0.247(5) Uani 1 1 d . . . . .
C51 C -0.0359(6) 0.7502(7) 0.6855(3) 0.090(2) Uani 1 1 d . . . . .
F8 F 0.6844(12) 0.7526(19) 0.6181(11) 0.176(10) Uani 0.46(3) 1 d . U P A 1
C41 C 0.6167(7) 0.6775(11) 0.6201(5) 0.137(3) Uani 1 1 d D U . . .
F9 F 0.630(2) 0.619(3) 0.5884(11) 0.213(16) Uani 0.46(3) 1 d . U P A 1
F7 F 0.6511(19) 0.628(2) 0.6503(11) 0.189(11) Uani 0.46(3) 1 d . U P A 1
F5 F 0.6400(15) 0.697(2) 0.5795(7) 0.190(10) Uani 0.54(3) 1 d . U P A 2
F6 F 0.6200(18) 0.5776(16) 0.6246(10) 0.189(9) Uani 0.54(3) 1 d . U P A 2
F4 F 0.6898(14) 0.700(3) 0.6480(11) 0.228(15) Uani 0.54(3) 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
Gd1 O1 2.289(3) . ?
Gd1 O6 2.418(4) . ?
Gd1 O8 2.439(4) . ?
Gd1 O7 2.404(4) . ?
Gd1 O5 2.428(4) . ?
Gd1 O3 2.423(4) . ?
Gd1 O2 2.274(3) . ?
Gd1 O4 2.380(4) . ?
As2 O2 1.649(3) . ?
As2 C19 1.905(5) . ?
As2 C21 1.909(6) . ?
As2 C20 1.914(5) . ?
As1 O1 1.649(3) . ?
As1 C2 1.926(6) . ?
As1 C3 1.915(5) . ?
As1 C1 1.913(6) . ?
O6 C45 1.240(6) . ?
O8 C50 1.238(6) . ?
O7 C48 1.254(7) . ?
O5 C43 1.245(6) . ?
O3 C38 1.240(7) . ?
O4 C40 1.251(7) . ?
C2 C9 1.367(8) . ?
C2 C13 1.352(8) . ?
C19 C22 1.369(8) . ?
C19 C26 1.383(8) . ?
C9 C10 1.369(8) . ?
F2 C37 1.270(8) . ?
C43 C44 1.391(8) . ?
C43 C42 1.538(10) . ?
C21 C32 1.368(8) . ?
C21 C36 1.361(8) . ?
F12 C46 1.279(8) . ?
C22 C23 1.380(9) . ?
C3 C14 1.373(8) . ?
C3 C18 1.364(8) . ?
C45 C44 1.366(8) . ?
C45 C46 1.518(9) . ?
C50 C49 1.371(8) . ?
C50 C51 1.510(9) . ?
C38 C39 1.385(9) . ?
C38 C37 1.514(9) . ?
C10 C11 1.355(10) . ?
C20 C27 1.346(9) . ?
C20 C31 1.359(9) . ?
F10 C46 1.246(8) . ?
F1 C37 1.282(9) . ?
C39 C40 1.372(9) . ?
C1 C8 1.371(9) . ?
C1 C4 1.351(9) . ?
C23 C24 1.370(9) . ?
F11 C46 1.361(10) . ?
C40 C41 1.477(10) . ?
F15 C42 1.196(10) . ?
C49 C48 1.371(9) . ?
C48 C47 1.540(10) . ?
C14 C15 1.384(10) . ?
C32 C33 1.377(10) . ?
C13 C12 1.381(10) . ?
C27 C28 1.396(12) . ?
C37 F3 1.287(8) . ?
F17 C47 1.228(12) . ?
C8 C7 1.402(10) . ?
F13 C42 1.304(11) . ?
C36 C35 1.389(10) . ?
C18 C17 1.359(9) . ?
C24 C25 1.360(10) . ?
C4 C5 1.391(10) . ?
C28 C29 1.342(15) . ?
C29 C30 1.345(14) . ?
C42 F14 1.323(14) . ?
C26 C25 1.392(9) . ?
C6 C7 1.335(13) . ?
C6 C5 1.354(12) . ?
C17 C16 1.368(10) . ?
C11 C12 1.365(11) . ?
F18 C47 1.296(10) . ?
C16 C15 1.367(11) . ?
F16 C47 1.231(10) . ?
C31 C30 1.403(10) . ?
C33 C34 1.316(12) . ?
C35 C34 1.363(12) . ?
F19 C51 1.240(9) . ?
F20 C51 1.256(9) . ?
F21 C51 1.201(9) . ?
F8 C41 1.36(2) . ?
C41 F9 1.29(2) . ?
C41 F7 1.24(3) . ?
C41 F5 1.33(2) . ?
C41 F6 1.37(2) . ?
C41 F4 1.32(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 Gd1 O6 72.97(12) . . ?
O1 Gd1 O8 74.53(12) . . ?
O1 Gd1 O7 112.75(13) . . ?
O1 Gd1 O5 138.65(13) . . ?
O1 Gd1 O3 78.07(13) . . ?
O1 Gd1 O4 80.43(13) . . ?
O6 Gd1 O8 118.04(13) . . ?
O6 Gd1 O5 70.26(12) . . ?
O6 Gd1 O3 142.32(13) . . ?
O7 Gd1 O6 75.70(13) . . ?
O7 Gd1 O8 70.56(13) . . ?
O7 Gd1 O5 75.60(14) . . ?
O7 Gd1 O3 139.10(13) . . ?
O5 Gd1 O8 140.82(13) . . ?
O3 Gd1 O8 75.35(13) . . ?
O3 Gd1 O5 123.32(13) . . ?
O2 Gd1 O1 145.34(13) . . ?
O2 Gd1 O6 140.74(13) . . ?
O2 Gd1 O8 79.26(13) . . ?
O2 Gd1 O7 78.39(13) . . ?
O2 Gd1 O5 75.06(13) . . ?
O2 Gd1 O3 73.61(12) . . ?
O2 Gd1 O4 107.86(14) . . ?
O4 Gd1 O6 81.16(13) . . ?
O4 Gd1 O8 141.04(13) . . ?
O4 Gd1 O7 147.97(14) . . ?
O4 Gd1 O5 75.91(14) . . ?
O4 Gd1 O3 70.57(13) . . ?
O2 As2 C19 111.7(2) . . ?
O2 As2 C21 109.6(2) . . ?
O2 As2 C20 107.4(2) . . ?
C19 As2 C21 109.2(2) . . ?
C19 As2 C20 108.0(2) . . ?
C21 As2 C20 110.8(2) . . ?
O1 As1 C2 112.1(2) . . ?
O1 As1 C3 108.8(2) . . ?
O1 As1 C1 109.4(2) . . ?
C3 As1 C2 108.0(2) . . ?
C1 As1 C2 108.6(2) . . ?
C1 As1 C3 109.9(2) . . ?
As1 O1 Gd1 144.7(2) . . ?
C45 O6 Gd1 136.4(4) . . ?
C50 O8 Gd1 133.9(4) . . ?
C48 O7 Gd1 133.7(4) . . ?
C43 O5 Gd1 135.1(4) . . ?
C38 O3 Gd1 135.3(4) . . ?
As2 O2 Gd1 149.9(2) . . ?
C40 O4 Gd1 135.9(4) . . ?
C9 C2 As1 119.5(5) . . ?
C13 C2 As1 120.6(5) . . ?
C13 C2 C9 120.0(6) . . ?
C22 C19 As2 118.8(4) . . ?
C22 C19 C26 119.6(6) . . ?
C26 C19 As2 121.6(5) . . ?
C2 C9 C10 120.4(6) . . ?
O5 C43 C44 128.2(6) . . ?
O5 C43 C42 112.3(6) . . ?
C44 C43 C42 119.5(6) . . ?
C32 C21 As2 122.6(5) . . ?
C36 C21 As2 117.3(5) . . ?
C36 C21 C32 120.0(6) . . ?
C19 C22 C23 120.4(6) . . ?
C14 C3 As1 122.0(5) . . ?
C18 C3 As1 117.5(5) . . ?
C18 C3 C14 120.4(6) . . ?
O6 C45 C44 128.2(6) . . ?
O6 C45 C46 114.3(6) . . ?
C44 C45 C46 117.5(6) . . ?
O8 C50 C49 128.2(6) . . ?
O8 C50 C51 114.3(6) . . ?
C49 C50 C51 117.5(6) . . ?
O3 C38 C39 126.4(6) . . ?
O3 C38 C37 114.5(6) . . ?
C39 C38 C37 119.1(6) . . ?
C11 C10 C9 120.2(7) . . ?
C27 C20 As2 122.7(6) . . ?
C27 C20 C31 120.5(6) . . ?
C31 C20 As2 116.8(5) . . ?
C40 C39 C38 123.1(6) . . ?
C8 C1 As1 120.1(5) . . ?
C4 C1 As1 118.9(5) . . ?
C4 C1 C8 121.0(6) . . ?
C24 C23 C22 119.8(7) . . ?
O4 C40 C39 126.5(6) . . ?
O4 C40 C41 115.2(7) . . ?
C39 C40 C41 118.3(7) . . ?
C45 C44 C43 121.2(6) . . ?
C50 C49 C48 122.0(5) . . ?
O7 C48 C49 128.1(6) . . ?
O7 C48 C47 112.5(6) . . ?
C49 C48 C47 119.3(6) . . ?
C3 C14 C15 119.6(7) . . ?
C21 C32 C33 119.2(7) . . ?
C2 C13 C12 119.3(7) . . ?
C20 C27 C28 119.1(9) . . ?
F2 C37 C38 111.4(6) . . ?
F2 C37 F1 104.9(8) . . ?
F2 C37 F3 105.2(7) . . ?
F1 C37 C38 113.0(6) . . ?
F1 C37 F3 105.1(7) . . ?
F3 C37 C38 116.3(7) . . ?
C1 C8 C7 118.5(8) . . ?
F12 C46 C45 116.6(7) . . ?
F12 C46 F11 100.9(7) . . ?
F10 C46 F12 111.9(8) . . ?
F10 C46 C45 114.3(7) . . ?
F10 C46 F11 103.4(8) . . ?
F11 C46 C45 107.8(7) . . ?
C21 C36 C35 118.6(7) . . ?
C17 C18 C3 119.4(7) . . ?
C25 C24 C23 120.6(7) . . ?
C1 C4 C5 119.4(8) . . ?
C29 C28 C27 120.7(11) . . ?
C28 C29 C30 120.6(10) . . ?
F15 C42 C43 116.7(8) . . ?
F15 C42 F13 109.1(10) . . ?
F15 C42 F14 106.7(12) . . ?
F13 C42 C43 112.8(9) . . ?
F13 C42 F14 102.6(9) . . ?
F14 C42 C43 107.8(9) . . ?
C19 C26 C25 119.6(7) . . ?
C7 C6 C5 121.2(9) . . ?
C6 C7 C8 120.2(9) . . ?
C18 C17 C16 121.3(7) . . ?
C10 C11 C12 119.3(7) . . ?
C24 C25 C26 120.0(7) . . ?
C15 C16 C17 119.4(7) . . ?
C6 C5 C4 119.7(9) . . ?
C16 C15 C14 119.8(7) . . ?
C20 C31 C30 119.8(9) . . ?
C34 C33 C32 122.0(8) . . ?
C34 C35 C36 121.0(8) . . ?
C33 C34 C35 119.2(8) . . ?
C29 C30 C31 119.2(11) . . ?
F17 C47 C48 114.6(9) . . ?
F17 C47 F18 107.3(10) . . ?
F17 C47 F16 107.8(10) . . ?
F18 C47 C48 112.0(8) . . ?
F16 C47 C48 112.9(9) . . ?
F16 C47 F18 101.2(10) . . ?
C11 C12 C13 120.7(8) . . ?
F19 C51 C50 115.0(8) . . ?
F19 C51 F20 98.1(8) . . ?
F20 C51 C50 113.6(7) . . ?
F21 C51 C50 116.6(6) . . ?
F21 C51 F19 106.7(9) . . ?
F21 C51 F20 104.7(10) . . ?
F8 C41 C40 111.1(13) . . ?
F9 C41 C40 119.7(14) . . ?
F9 C41 F8 110(2) . . ?
F7 C41 C40 111.0(17) . . ?
F7 C41 F8 102.8(17) . . ?
F7 C41 F9 101(2) . . ?
F5 C41 C40 110.0(14) . . ?
F5 C41 F6 106.6(15) . . ?
F6 C41 C40 109.7(13) . . ?
F4 C41 C40 117.0(13) . . ?
F4 C41 F5 114(2) . . ?
F4 C41 F6 98.1(19) . . ?


_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 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# 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_4-b
_database_code_depnum_ccdc_archive 'CCDC 2291958'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H45 As2 F18 Gd O8, C H2 Cl2'
_chemical_formula_sum            'C76 H47 As2 Cl2 F18 Gd O8'
_chemical_formula_weight         1808.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C75H45As2Gd1O8F18
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.5630(8)
_cell_length_b                   20.8927(9)
_cell_length_c                   28.3217(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13942.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12856
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.4150
_cell_measurement_theta_min      2.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  45.48   0.91    6.00    --   30.00  54.00-120.00   37
  2  ω    -59.00 105.71   0.91    6.00    --   30.00  54.00   0.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194262000
_diffrn_orient_matrix_UB_12      -0.0080682000
_diffrn_orient_matrix_UB_13      -0.0181890000
_diffrn_orient_matrix_UB_21      -0.0202108000
_diffrn_orient_matrix_UB_22      -0.0094282000
_diffrn_orient_matrix_UB_23      0.0172370000
_diffrn_orient_matrix_UB_31      -0.0109546000
_diffrn_orient_matrix_UB_32      0.0315857000
_diffrn_orient_matrix_UB_33      0.0004593000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11004
_reflns_number_total             14240
_reflns_odcompleteness_completeness 99.82
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.439
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.134
_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     964
_refine_ls_number_reflns         14240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+86.7038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C34(H34), C59(H59), C73(H73), C53(H53), C43(H43), C28(H28),
 C29(H29), C20(H20), C11(H11), C50(H50), C22(H22), C58(H58), C35(H35), C49(H49),
  C27(H27), C41(H41), C68(H68), C4(H4), C10(H10), C38(H38), C26(H26), C45(H45),
 C19(H19), C44(H44), C54(H54), C36(H36), C40(H40), C63(H63), C57(H57), C47(H47),
  C23(H23), C48(H48), C9(H9), C13(H13), C24(H24), C39(H39), C6(H6), C56(H56),
 C5(H5), C18(H18), C17(H17), C14(H14), C8(H8), C15(H15)
;
_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
Gd1 Gd 0.55275(2) 0.77494(2) 0.36748(2) 0.01578(7) Uani 1 1 d . . . . .
As2 As 0.53928(2) 0.61305(2) 0.43395(2) 0.01611(11) Uani 1 1 d . . . . .
As1 As 0.68855(2) 0.75625(2) 0.29205(2) 0.01923(12) Uani 1 1 d . . . . .
O5 O 0.55472(14) 0.88810(17) 0.38149(12) 0.0220(8) Uani 1 1 d . . . . .
O1 O 0.63206(14) 0.74808(17) 0.32668(12) 0.0221(7) Uani 1 1 d . . . . .
O6 O 0.54400(15) 0.83171(17) 0.29269(12) 0.0235(8) Uani 1 1 d . . . . .
O3 O 0.45493(15) 0.81043(19) 0.35869(13) 0.0275(8) Uani 1 1 d . . . . .
O4 O 0.50036(15) 0.69796(17) 0.31947(13) 0.0249(8) Uani 1 1 d . . . . .
F11 F 0.56408(15) 0.87453(19) 0.20278(12) 0.0421(9) Uani 1 1 d . . . . .
F15 F 0.69866(15) 0.84652(19) 0.52339(12) 0.0424(9) Uani 1 1 d . . . . .
O8 O 0.51439(15) 0.79603(17) 0.44400(12) 0.0226(8) Uani 1 1 d . . . . .
O7 O 0.63107(15) 0.80070(18) 0.41997(12) 0.0250(8) Uani 1 1 d . . . . .
O2 O 0.55958(14) 0.67858(17) 0.40558(12) 0.0204(7) Uani 1 1 d . . . . .
F4 F 0.40959(18) 0.64769(19) 0.23303(13) 0.0504(10) Uani 1 1 d . . . . .
F5 F 0.48177(17) 0.60066(18) 0.26232(15) 0.0492(10) Uani 1 1 d . . . . .
F6 F 0.40283(19) 0.5992(2) 0.29951(14) 0.0550(11) Uani 1 1 d . . . . .
F7 F 0.5487(2) 1.05083(18) 0.36501(16) 0.0577(12) Uani 1 1 d . . . . .
F10 F 0.47554(16) 0.8649(2) 0.21547(14) 0.0548(11) Uani 1 1 d . . . . .
F12 F 0.5137(2) 0.95774(19) 0.21558(14) 0.0614(13) Uani 1 1 d . . . . .
F13 F 0.73267(15) 0.8022(3) 0.46114(14) 0.0617(13) Uani 1 1 d . . . . .
F14 F 0.70675(18) 0.8999(2) 0.45931(16) 0.0658(14) Uani 1 1 d . . . . .
F16 F 0.44465(18) 0.8693(2) 0.49686(15) 0.0639(13) Uani 1 1 d . . . . .
F18 F 0.4645(2) 0.7850(2) 0.53416(17) 0.0674(14) Uani 1 1 d . . . . .
F9 F 0.5684(2) 0.9976(2) 0.42560(16) 0.0654(13) Uani 1 1 d . . . . .
F8 F 0.48175(19) 1.0040(2) 0.40253(18) 0.0673(14) Uani 1 1 d . . . . .
F17 F 0.50422(19) 0.8732(3) 0.55164(16) 0.0776(16) Uani 1 1 d . . . . .
C52 C 0.6131(2) 0.5108(2) 0.45987(19) 0.0224(11) Uani 1 1 d . . . . .
H52 H 0.600697 0.520927 0.490911 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6869(2) 0.8964(2) 0.28522(19) 0.0218(11) Uani 1 1 d . . . . .
C31 C 0.5357(2) 0.6302(2) 0.50103(18) 0.0201(10) Uani 1 1 d . . . . .
C32 C 0.4649(2) 0.5821(2) 0.41641(17) 0.0185(10) Uani 1 1 d . . . . .
C33 C 0.5922(2) 0.5445(2) 0.42210(18) 0.0205(10) Uani 1 1 d . . . . .
C69 C 0.5331(2) 0.8885(3) 0.28146(19) 0.0241(11) Uani 1 1 d . . . . .
C3 C 0.6911(2) 0.8374(2) 0.25962(19) 0.0212(11) Uani 1 1 d . . . . .
C37 C 0.5747(2) 0.6759(3) 0.57329(18) 0.0234(11) Uani 1 1 d . . . . .
C34 C 0.4858(2) 0.6176(3) 0.52410(18) 0.0230(11) Uani 1 1 d . . . . .
H34 H 0.455745 0.596817 0.507816 0.028 Uiso 1 1 calc R U . . .
C59 C 0.5892(2) 0.5634(3) 0.33403(19) 0.0230(11) Uani 1 1 d . . . . .
H59 H 0.562032 0.596743 0.337355 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6887(2) 0.6939(3) 0.24202(19) 0.0273(12) Uani 1 1 d . . . . .
C72 C 0.6332(2) 0.8234(3) 0.46055(19) 0.0255(12) Uani 1 1 d . . . . .
C74 C 0.5331(2) 0.8214(3) 0.48054(18) 0.0226(11) Uani 1 1 d . . . . .
C42 C 0.5824(2) 0.6587(2) 0.52488(18) 0.0221(11) Uani 1 1 d . . . . .
C64 C 0.4530(2) 0.6974(3) 0.2999(2) 0.0290(12) Uani 1 1 d . . . . .
C25 C 0.6878(2) 0.9545(3) 0.2583(2) 0.0257(12) Uani 1 1 d . . . . .
F2 F 0.3854(2) 0.9053(3) 0.3313(2) 0.0930(19) Uani 1 1 d . . . . .
C1 C 0.7591(2) 0.7480(3) 0.32668(19) 0.0247(11) Uani 1 1 d . . . . .
C73 C 0.5888(2) 0.8358(3) 0.49186(19) 0.0279(12) Uani 1 1 d . . . . .
H73 H 0.597053 0.854426 0.521668 0.033 Uiso 1 1 calc R U . . .
C53 C 0.6527(2) 0.4613(3) 0.4529(2) 0.0279(12) Uani 1 1 d . . . . .
H53 H 0.667029 0.438010 0.479110 0.033 Uiso 1 1 calc R U . . .
C67 C 0.5417(2) 0.9367(3) 0.3588(2) 0.0258(12) Uani 1 1 d . . . . .
C43 C 0.4602(2) 0.5194(3) 0.40293(18) 0.0230(11) Uani 1 1 d . . . . .
H43 H 0.493243 0.493747 0.399289 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6792(2) 0.9594(3) 0.3563(2) 0.0288(12) Uani 1 1 d . . . . .
H28 H 0.676642 0.961704 0.389726 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6391(2) 0.6842(3) 0.21426(19) 0.0274(12) Uani 1 1 d . . . . .
C12 C 0.7670(2) 0.7016(3) 0.36284(19) 0.0267(12) Uani 1 1 d . . . . .
C29 C 0.6828(2) 0.9008(3) 0.33484(19) 0.0249(11) Uani 1 1 d . . . . .
H29 H 0.682495 0.862955 0.353439 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5872(2) 0.7165(3) 0.22183(19) 0.0297(12) Uani 1 1 d . . . . .
H20 H 0.584355 0.746819 0.246720 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7244(2) 0.6573(3) 0.3769(2) 0.0280(12) Uani 1 1 d . . . . .
H11 H 0.688214 0.657934 0.362190 0.034 Uiso 1 1 calc R U . . .
C50 C 0.4194(2) 0.6876(3) 0.43445(19) 0.0256(11) Uani 1 1 d . . . . .
H50 H 0.455372 0.706992 0.439288 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6980(2) 0.8370(3) 0.2118(2) 0.0282(12) Uani 1 1 d . . . . .
H22 H 0.701666 0.797290 0.195734 0.034 Uiso 1 1 calc R U . . .
C58 C 0.6082(2) 0.5474(3) 0.29039(19) 0.0283(12) Uani 1 1 d . . . . .
H58 H 0.594008 0.569465 0.263573 0.034 Uiso 1 1 calc R U . . .
C51 C 0.4166(2) 0.6224(3) 0.42108(17) 0.0212(11) Uani 1 1 d . . . . .
C35 C 0.4785(2) 0.6355(3) 0.57205(19) 0.0254(11) Uani 1 1 d . . . . .
H35 H 0.443650 0.627039 0.587714 0.030 Uiso 1 1 calc R U . . .
C49 C 0.3714(2) 0.7229(3) 0.4405(2) 0.0342(13) Uani 1 1 d . . . . .
H49 H 0.374171 0.766738 0.449140 0.041 Uiso 1 1 calc R U . . .
C60 C 0.6093(2) 0.5308(2) 0.37484(19) 0.0215(11) Uani 1 1 d . . . . .
C27 C 0.6793(2) 1.0163(3) 0.3298(2) 0.0317(13) Uani 1 1 d . . . . .
H27 H 0.676422 1.056499 0.345236 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6366(2) 0.6686(3) 0.50406(19) 0.0256(11) Uani 1 1 d . . . . .
H41 H 0.642397 0.658486 0.471705 0.031 Uiso 1 1 calc R U . . .
C68 C 0.5306(2) 0.9415(3) 0.3102(2) 0.0288(12) Uani 1 1 d . . . . .
H68 H 0.521247 0.981893 0.296999 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8025(2) 0.7887(3) 0.3139(2) 0.0307(13) Uani 1 1 d . . . . .
H4 H 0.796523 0.818897 0.289292 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3618(2) 0.5944(3) 0.41394(18) 0.0237(11) Uani 1 1 d . . . . .
C10 C 0.7357(2) 0.6135(3) 0.4119(2) 0.0303(12) Uani 1 1 d . . . . .
H10 H 0.707190 0.583926 0.421060 0.036 Uiso 1 1 calc R U . . .
C70 C 0.5217(2) 0.8975(3) 0.2285(2) 0.0313(13) Uani 1 1 d . . . . .
C38 C 0.6208(3) 0.7024(3) 0.5986(2) 0.0321(13) Uani 1 1 d . . . . .
H38 H 0.615607 0.715530 0.630462 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6834(2) 1.0136(3) 0.2820(2) 0.0309(13) Uani 1 1 d . . . . .
H26 H 0.683388 1.052184 0.264304 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3586(2) 0.5292(3) 0.40084(19) 0.0274(12) Uani 1 1 d . . . . .
H45 H 0.322397 0.510190 0.396356 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5411(3) 0.7049(4) 0.1940(2) 0.0409(16) Uani 1 1 d . . . . .
H19 H 0.506496 0.726853 0.199630 0.049 Uiso 1 1 calc R U . . .
C71 C 0.6933(3) 0.8426(3) 0.4762(2) 0.0400(16) Uani 1 1 d . . . . .
C44 C 0.4060(2) 0.4931(3) 0.39447(19) 0.0289(12) Uani 1 1 d . . . . .
H44 H 0.402609 0.449903 0.384295 0.035 Uiso 1 1 calc R U . . .
C54 C 0.6703(2) 0.4472(3) 0.4085(2) 0.0292(12) Uani 1 1 d . . . . .
H54 H 0.697306 0.413881 0.404277 0.035 Uiso 1 1 calc R U . . .
C55 C 0.6500(2) 0.4800(2) 0.36857(19) 0.0229(11) Uani 1 1 d . . . . .
F1 F 0.3321(3) 0.8357(4) 0.3624(3) 0.139(3) Uani 1 1 d . . . . .
C66 C 0.5354(3) 0.9978(3) 0.3884(2) 0.0380(14) Uani 1 1 d . . . . .
C62 C 0.4162(2) 0.7974(3) 0.3304(2) 0.0364(14) Uani 1 1 d . . . . .
C75 C 0.4869(2) 0.8372(3) 0.51652(19) 0.0304(13) Uani 1 1 d . . . . .
C36 C 0.5218(2) 0.6647(3) 0.59551(19) 0.0285(12) Uani 1 1 d . . . . .
H36 H 0.516421 0.677800 0.627315 0.034 Uiso 1 1 calc R U . . .
F3 F 0.3395(3) 0.8480(4) 0.2894(2) 0.116(3) Uani 1 1 d . . . . .
C40 C 0.6805(2) 0.6924(3) 0.5303(2) 0.0317(13) Uani 1 1 d . . . . .
H40 H 0.716793 0.697624 0.516173 0.038 Uiso 1 1 calc R U . . .
C63 C 0.4116(2) 0.7452(3) 0.3005(2) 0.0374(15) Uani 1 1 d . . . . .
H63 H 0.379773 0.741849 0.280061 0.045 Uiso 1 1 calc R U . . .
C57 C 0.6484(2) 0.4990(3) 0.2842(2) 0.0324(13) Uani 1 1 d . . . . .
H57 H 0.661728 0.488806 0.253442 0.039 Uiso 1 1 calc R U . . .
C65 C 0.4371(3) 0.6355(3) 0.2733(2) 0.0340(14) Uani 1 1 d . . . . .
C47 C 0.3132(2) 0.6321(3) 0.4212(2) 0.0330(13) Uani 1 1 d . . . . .
H47 H 0.276720 0.613698 0.416984 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6997(3) 0.8942(3) 0.1857(2) 0.0319(13) Uani 1 1 d . . . . .
H23 H 0.704783 0.893132 0.152409 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3177(2) 0.6947(3) 0.4340(2) 0.0392(15) Uani 1 1 d . . . . .
H48 H 0.284394 0.719502 0.438696 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7889(3) 0.6120(3) 0.4342(2) 0.0361(14) Uani 1 1 d . . . . .
H9 H 0.796120 0.581579 0.458399 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7390(3) 0.6634(3) 0.2321(2) 0.0390(15) Uani 1 1 d . . . . .
H13 H 0.771477 0.670652 0.251230 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6940(3) 0.9509(3) 0.2083(2) 0.0352(14) Uani 1 1 d . . . . .
H24 H 0.694142 0.989330 0.190377 0.042 Uiso 1 1 calc R U . . .
C39 C 0.6726(3) 0.7094(3) 0.5778(2) 0.0356(14) Uani 1 1 d . . . . .
H39 H 0.703578 0.725842 0.595573 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8646(3) 0.7423(3) 0.3719(2) 0.0387(15) Uani 1 1 d . . . . .
H6 H 0.900369 0.740405 0.387238 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6686(2) 0.4663(3) 0.3224(2) 0.0324(13) Uani 1 1 d . . . . .
H56 H 0.695979 0.433496 0.317785 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8556(2) 0.7861(3) 0.3367(2) 0.0390(15) Uani 1 1 d . . . . .
H5 H 0.885139 0.814562 0.327664 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8203(2) 0.6993(3) 0.3857(2) 0.0301(13) Uani 1 1 d . . . . .
C18 C 0.5448(3) 0.6603(4) 0.1568(3) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.512468 0.652205 0.137663 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5936(3) 0.6291(4) 0.1479(3) 0.0509(19) Uani 1 1 d . . . . .
H17 H 0.595353 0.599479 0.122492 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6424(3) 0.6398(3) 0.1760(2) 0.0411(15) Uani 1 1 d . . . . .
C14 C 0.7422(3) 0.6210(3) 0.1930(2) 0.0484(18) Uani 1 1 d . . . . .
H14 H 0.777179 0.600977 0.185164 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8298(3) 0.6538(3) 0.4214(2) 0.0405(15) Uani 1 1 d . . . . .
H8 H 0.865673 0.652353 0.436735 0.049 Uiso 1 1 calc R U . . .
C61 C 0.3674(3) 0.8459(4) 0.3291(3) 0.0521(19) Uani 1 1 d . . . . .
C15 C 0.6952(3) 0.6091(3) 0.1668(3) 0.0506(18) Uani 1 1 d . . . . .
H15 H 0.697578 0.579303 0.141544 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6263(2) 0.99079(19) 0.52511(15) 0.1439(16) Uani 1 1 d . . . . .
Cl2 Cl 0.72247(16) 1.0517(3) 0.56653(15) 0.177(2) Uani 1 1 d . . . . .
C76 C 0.6500(5) 1.0488(8) 0.5623(5) 0.136(6) Uani 1 1 d . . . . .
H76A H 0.633921 1.041177 0.594149 0.163 Uiso 1 1 calc R U . . .
H76B H 0.635946 1.090803 0.551192 0.163 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.398(4) . ?
Gd1 O1 2.268(3) . ?
Gd1 O6 2.436(3) . ?
Gd1 O3 2.434(4) . ?
Gd1 O4 2.441(4) . ?
Gd1 O8 2.389(3) . ?
Gd1 O7 2.430(4) . ?
Gd1 O2 2.290(3) . ?
As2 O2 1.658(3) . ?
As2 C31 1.935(5) . ?
As2 C32 1.932(5) . ?
As2 C33 1.928(5) . ?
As1 O1 1.662(3) . ?
As1 C3 1.929(5) . ?
As1 C2 1.925(5) . ?
As1 C1 1.937(5) . ?
O5 C67 1.240(6) . ?
O6 C69 1.254(6) . ?
O3 C62 1.244(7) . ?
O4 C64 1.246(6) . ?
F11 C70 1.326(7) . ?
F15 C71 1.344(7) . ?
O8 C74 1.244(6) . ?
O7 C72 1.244(6) . ?
F4 C65 1.336(7) . ?
F5 C65 1.318(7) . ?
F6 C65 1.332(7) . ?
F7 C66 1.328(8) . ?
F10 C70 1.336(7) . ?
F12 C70 1.323(7) . ?
F13 C71 1.326(8) . ?
F14 C71 1.328(8) . ?
F16 C75 1.322(7) . ?
F18 C75 1.311(7) . ?
F9 C66 1.309(8) . ?
F8 C66 1.332(8) . ?
F17 C75 1.312(7) . ?
C52 C33 1.372(7) . ?
C52 C53 1.407(7) . ?
C30 C3 1.433(7) . ?
C30 C25 1.433(7) . ?
C30 C29 1.412(7) . ?
C31 C34 1.370(7) . ?
C31 C42 1.422(7) . ?
C32 C43 1.370(7) . ?
C32 C51 1.423(7) . ?
C33 C60 1.427(7) . ?
C69 C68 1.376(8) . ?
C69 C70 1.537(8) . ?
C3 C22 1.365(7) . ?
C37 C42 1.429(7) . ?
C37 C38 1.416(8) . ?
C37 C36 1.415(8) . ?
C34 C35 1.418(7) . ?
C59 C58 1.357(7) . ?
C59 C60 1.423(7) . ?
C2 C21 1.422(8) . ?
C2 C13 1.376(8) . ?
C72 C73 1.395(8) . ?
C72 C71 1.537(8) . ?
C74 C73 1.385(7) . ?
C74 C75 1.527(8) . ?
C42 C41 1.423(7) . ?
C64 C63 1.396(8) . ?
C64 C65 1.542(8) . ?
C25 C26 1.410(8) . ?
C25 C24 1.426(8) . ?
F2 C61 1.312(9) . ?
C1 C12 1.422(8) . ?
C1 C4 1.379(8) . ?
C53 C54 1.356(8) . ?
C67 C68 1.404(8) . ?
C67 C66 1.535(8) . ?
C43 C44 1.411(7) . ?
C28 C29 1.370(8) . ?
C28 C27 1.405(8) . ?
C21 C20 1.414(8) . ?
C21 C16 1.427(8) . ?
C12 C11 1.421(8) . ?
C12 C7 1.415(7) . ?
C20 C19 1.364(8) . ?
C11 C10 1.373(8) . ?
C50 C51 1.415(8) . ?
C50 C49 1.361(8) . ?
C22 C23 1.406(8) . ?
C58 C57 1.396(8) . ?
C51 C46 1.432(7) . ?
C35 C36 1.362(8) . ?
C49 C48 1.407(8) . ?
C60 C55 1.442(7) . ?
C27 C26 1.357(8) . ?
C41 C40 1.368(8) . ?
C4 C5 1.410(8) . ?
C46 C45 1.412(8) . ?
C46 C47 1.405(8) . ?
C10 C9 1.405(8) . ?
C38 C39 1.364(8) . ?
C45 C44 1.361(8) . ?
C19 C18 1.409(10) . ?
C54 C55 1.408(8) . ?
C55 C56 1.408(8) . ?
F1 C61 1.275(10) . ?
C62 C63 1.386(9) . ?
C62 C61 1.535(9) . ?
F3 C61 1.303(9) . ?
C40 C39 1.404(8) . ?
C57 C56 1.365(9) . ?
C47 C48 1.362(9) . ?
C23 C24 1.352(9) . ?
C9 C8 1.350(9) . ?
C13 C14 1.420(9) . ?
C6 C5 1.370(9) . ?
C6 C7 1.430(8) . ?
C7 C8 1.405(9) . ?
C18 C17 1.345(11) . ?
C17 C16 1.416(10) . ?
C16 C15 1.425(10) . ?
C14 C15 1.355(10) . ?
Cl1 C76 1.701(12) . ?
Cl2 C76 1.713(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Gd1 O6 70.45(12) . . ?
O5 Gd1 O3 74.62(12) . . ?
O5 Gd1 O4 138.72(12) . . ?
O5 Gd1 O7 70.47(12) . . ?
O1 Gd1 O5 108.20(12) . . ?
O1 Gd1 O6 75.36(12) . . ?
O1 Gd1 O3 143.48(13) . . ?
O1 Gd1 O4 88.28(12) . . ?
O1 Gd1 O8 145.05(12) . . ?
O1 Gd1 O7 74.97(13) . . ?
O1 Gd1 O2 87.98(12) . . ?
O6 Gd1 O4 78.09(12) . . ?
O3 Gd1 O6 71.50(12) . . ?
O3 Gd1 O4 70.42(13) . . ?
O8 Gd1 O5 71.05(12) . . ?
O8 Gd1 O6 131.82(12) . . ?
O8 Gd1 O3 71.23(12) . . ?
O8 Gd1 O4 115.81(12) . . ?
O8 Gd1 O7 72.03(12) . . ?
O7 Gd1 O6 119.22(12) . . ?
O7 Gd1 O3 135.57(13) . . ?
O7 Gd1 O4 150.55(12) . . ?
O2 Gd1 O5 141.96(12) . . ?
O2 Gd1 O6 147.53(12) . . ?
O2 Gd1 O3 112.49(13) . . ?
O2 Gd1 O4 73.67(12) . . ?
O2 Gd1 O8 76.19(12) . . ?
O2 Gd1 O7 81.56(12) . . ?
O2 As2 C31 109.61(19) . . ?
O2 As2 C32 114.41(19) . . ?
O2 As2 C33 110.04(19) . . ?
C32 As2 C31 105.9(2) . . ?
C33 As2 C31 109.7(2) . . ?
C33 As2 C32 107.0(2) . . ?
O1 As1 C3 113.33(19) . . ?
O1 As1 C2 111.5(2) . . ?
O1 As1 C1 112.3(2) . . ?
C3 As1 C1 107.0(2) . . ?
C2 As1 C3 104.1(2) . . ?
C2 As1 C1 108.1(2) . . ?
C67 O5 Gd1 135.8(3) . . ?
As1 O1 Gd1 159.3(2) . . ?
C69 O6 Gd1 134.3(3) . . ?
C62 O3 Gd1 133.9(4) . . ?
C64 O4 Gd1 135.0(4) . . ?
C74 O8 Gd1 134.4(3) . . ?
C72 O7 Gd1 132.9(3) . . ?
As2 O2 Gd1 159.09(19) . . ?
C33 C52 C53 120.4(5) . . ?
C25 C30 C3 117.3(5) . . ?
C29 C30 C3 124.4(5) . . ?
C29 C30 C25 118.3(5) . . ?
C34 C31 As2 118.1(4) . . ?
C34 C31 C42 121.2(5) . . ?
C42 C31 As2 120.7(4) . . ?
C43 C32 As2 117.7(4) . . ?
C43 C32 C51 121.8(5) . . ?
C51 C32 As2 120.3(4) . . ?
C52 C33 As2 118.5(4) . . ?
C52 C33 C60 121.8(5) . . ?
C60 C33 As2 119.6(4) . . ?
O6 C69 C68 128.3(5) . . ?
O6 C69 C70 113.6(5) . . ?
C68 C69 C70 118.1(5) . . ?
C30 C3 As1 120.8(4) . . ?
C22 C3 As1 118.2(4) . . ?
C22 C3 C30 121.0(5) . . ?
C38 C37 C42 119.2(5) . . ?
C36 C37 C42 119.8(5) . . ?
C36 C37 C38 121.0(5) . . ?
C31 C34 C35 120.6(5) . . ?
C58 C59 C60 120.8(5) . . ?
C21 C2 As1 120.2(4) . . ?
C13 C2 As1 117.8(5) . . ?
C13 C2 C21 121.9(5) . . ?
O7 C72 C73 128.9(5) . . ?
O7 C72 C71 113.8(5) . . ?
C73 C72 C71 117.3(5) . . ?
O8 C74 C73 128.4(5) . . ?
O8 C74 C75 113.3(5) . . ?
C73 C74 C75 118.4(5) . . ?
C31 C42 C37 117.6(5) . . ?
C31 C42 C41 124.0(5) . . ?
C41 C42 C37 118.4(5) . . ?
O4 C64 C63 127.9(5) . . ?
O4 C64 C65 116.3(5) . . ?
C63 C64 C65 115.8(5) . . ?
C26 C25 C30 119.2(5) . . ?
C26 C25 C24 121.8(5) . . ?
C24 C25 C30 119.0(5) . . ?
C12 C1 As1 122.5(4) . . ?
C4 C1 As1 116.6(4) . . ?
C4 C1 C12 120.9(5) . . ?
C74 C73 C72 121.6(5) . . ?
C54 C53 C52 119.6(5) . . ?
O5 C67 C68 127.7(5) . . ?
O5 C67 C66 114.9(5) . . ?
C68 C67 C66 117.3(5) . . ?
C32 C43 C44 119.6(5) . . ?
C29 C28 C27 121.2(5) . . ?
C2 C21 C16 117.9(5) . . ?
C20 C21 C2 123.9(5) . . ?
C20 C21 C16 118.2(5) . . ?
C11 C12 C1 123.6(5) . . ?
C7 C12 C1 117.9(5) . . ?
C7 C12 C11 118.4(5) . . ?
C28 C29 C30 120.3(5) . . ?
C19 C20 C21 121.0(6) . . ?
C10 C11 C12 119.9(5) . . ?
C49 C50 C51 121.1(5) . . ?
C3 C22 C23 121.4(5) . . ?
C59 C58 C57 121.2(5) . . ?
C32 C51 C46 117.8(5) . . ?
C50 C51 C32 123.8(5) . . ?
C50 C51 C46 118.3(5) . . ?
C36 C35 C34 119.6(5) . . ?
C50 C49 C48 120.2(6) . . ?
C33 C60 C55 116.8(5) . . ?
C59 C60 C33 124.9(5) . . ?
C59 C60 C55 118.3(5) . . ?
C26 C27 C28 119.9(5) . . ?
C40 C41 C42 120.5(5) . . ?
C69 C68 C67 121.0(5) . . ?
C1 C4 C5 120.9(6) . . ?
C45 C46 C51 118.7(5) . . ?
C47 C46 C51 119.0(5) . . ?
C47 C46 C45 122.4(5) . . ?
C11 C10 C9 120.8(6) . . ?
F11 C70 F10 106.1(5) . . ?
F11 C70 C69 111.1(5) . . ?
F10 C70 C69 110.4(5) . . ?
F12 C70 F11 107.5(5) . . ?
F12 C70 F10 107.1(5) . . ?
F12 C70 C69 114.3(5) . . ?
C39 C38 C37 120.7(5) . . ?
C27 C26 C25 121.1(5) . . ?
C44 C45 C46 121.7(5) . . ?
C20 C19 C18 120.1(7) . . ?
F15 C71 C72 112.9(5) . . ?
F13 C71 F15 107.0(5) . . ?
F13 C71 F14 106.9(6) . . ?
F13 C71 C72 112.7(5) . . ?
F14 C71 F15 106.3(5) . . ?
F14 C71 C72 110.6(5) . . ?
C45 C44 C43 120.3(5) . . ?
C53 C54 C55 122.3(5) . . ?
C54 C55 C60 119.1(5) . . ?
C56 C55 C60 118.2(5) . . ?
C56 C55 C54 122.7(5) . . ?
F7 C66 F8 107.0(5) . . ?
F7 C66 C67 113.5(5) . . ?
F9 C66 F7 105.3(6) . . ?
F9 C66 F8 108.9(6) . . ?
F9 C66 C67 112.3(5) . . ?
F8 C66 C67 109.6(5) . . ?
O3 C62 C63 128.6(6) . . ?
O3 C62 C61 114.9(6) . . ?
C63 C62 C61 116.5(5) . . ?
F16 C75 C74 111.4(5) . . ?
F18 C75 F16 106.2(5) . . ?
F18 C75 F17 108.3(5) . . ?
F18 C75 C74 111.2(5) . . ?
F17 C75 F16 105.3(5) . . ?
F17 C75 C74 114.1(5) . . ?
C35 C36 C37 121.1(5) . . ?
C41 C40 C39 120.9(5) . . ?
C62 C63 C64 121.0(5) . . ?
C56 C57 C58 119.9(5) . . ?
F4 C65 C64 112.1(5) . . ?
F5 C65 F4 106.9(5) . . ?
F5 C65 F6 107.5(5) . . ?
F5 C65 C64 112.6(5) . . ?
F6 C65 F4 106.9(5) . . ?
F6 C65 C64 110.6(5) . . ?
C48 C47 C46 121.0(5) . . ?
C24 C23 C22 119.5(5) . . ?
C47 C48 C49 120.4(5) . . ?
C8 C9 C10 120.1(6) . . ?
C2 C13 C14 119.6(6) . . ?
C23 C24 C25 121.8(5) . . ?
C38 C39 C40 120.4(5) . . ?
C5 C6 C7 120.5(5) . . ?
C57 C56 C55 121.7(5) . . ?
C6 C5 C4 119.7(6) . . ?
C12 C7 C6 120.1(6) . . ?
C8 C7 C12 119.6(5) . . ?
C8 C7 C6 120.4(5) . . ?
C17 C18 C19 120.9(7) . . ?
C18 C17 C16 120.8(6) . . ?
C17 C16 C21 119.1(6) . . ?
C17 C16 C15 122.3(6) . . ?
C15 C16 C21 118.6(6) . . ?
C15 C14 C13 119.8(6) . . ?
C9 C8 C7 121.1(6) . . ?
F2 C61 C62 112.3(6) . . ?
F1 C61 F2 109.6(8) . . ?
F1 C61 C62 111.2(7) . . ?
F1 C61 F3 108.4(7) . . ?
F3 C61 F2 99.9(8) . . ?
F3 C61 C62 114.8(6) . . ?
C14 C15 C16 122.1(6) . . ?
Cl1 C76 Cl2 113.3(8) . . ?


_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.932
