# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2099119'
loop_
_audit_author_name
_audit_author_address
'Meng Wang'
;Liaoning Normal University
China
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H39 Ce3 N4.5 O29 P4.5'
_chemical_formula_sum            'C65 H39 Ce3 N4.50 O29 P4.50'
_chemical_formula_weight         1906.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.0481(3)
_cell_length_b                   23.0481(3)
_cell_length_c                   47.9933(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25494.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    297.54
_cell_measurement_theta_max      24.539
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7472
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            115694
_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         25.364
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      297.54
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17677
_reflns_number_total             23323
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 6433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         23323
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.026
_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)+(0.0600P)²+0.3819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-H65
 0.93 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C23) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C61)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C61(H61), C64(H64), C62(H62), C16(H16), C17(H17), C51(H51), C52(H52), C5(H5),
 C25(H25), C40(H40), C26(H26), C23(H23), C48(H48), C45(H45), C33(H33), C10(H10),
  C20(H20), C2(H2), C44(H44), C13(H13), C24(H24), C30(H30), C55(H55), C9(H9),
 C47(H47), C38(H38), C54(H54), C11(H11), C6(H6), C3(H3), C37(H37), C18(H18),
 C32(H32), C41(H41), C31(H31)
4.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C65 C -0.8077(13) -0.2982(12) -0.3682(6) 0.211(9) Uani 1 1 d D U . . .
C61 C -1.1405(7) -0.3381(7) -0.0812(3) 0.120(5) Uani 1 1 d . U . . .
H61 H -1.116230 -0.367073 -0.074431 0.144 Uiso 1 1 calc R . . . .
C64 C -0.7520(8) -0.2873(8) -0.3471(4) 0.153(6) Uani 1 1 d . U . . .
H64 H -0.719415 -0.267728 -0.353546 0.183 Uiso 1 1 calc R . . . .
C62 C -0.7921(6) -0.3433(6) -0.3121(3) 0.103(4) Uani 1 1 d . U . . .
H62 H -0.790595 -0.358929 -0.294228 0.124 Uiso 1 1 calc R . . . .
C16 C -0.8548(6) -0.2685(5) 0.1582(2) 0.098(4) Uani 1 1 d . . . . .
H16 H -0.827026 -0.247669 0.168045 0.117 Uiso 1 1 calc R . . . .
C36 C -0.8056(6) -0.3997(6) 0.0614(3) 0.089(3) Uani 1 1 d . U . . .
C58 C -1.1821(6) -0.5579(7) -0.2905(3) 0.096(4) Uani 1 1 d . . . . .
C17 C -0.9112(5) -0.2815(5) 0.1174(2) 0.087(3) Uani 1 1 d . U . . .
H17 H -0.920478 -0.269140 0.099524 0.104 Uiso 1 1 calc R . . . .
O6 O -0.7647(5) -0.3559(5) 0.0704(2) 0.148(4) Uani 1 1 d . U . . .
Ce1 Ce -1.01977(2) -0.46933(2) -0.09743(2) 0.04612(13) Uani 1 1 d . . . . .
Ce2 Ce -1.07783(2) -0.44821(2) -0.17377(2) 0.04761(14) Uani 1 1 d . . . . .
Ce3 Ce -1.06457(2) -0.51410(2) -0.27526(2) 0.04941(14) Uani 1 1 d . . . . .
P5 P -0.71525(12) -0.25259(12) -0.27620(4) 0.0608(7) Uani 1 1 d . . . . .
P1 P -0.86123(12) -0.22712(13) 0.04224(5) 0.0655(7) Uani 1 1 d . . . . .
P2 P -0.81336(14) -0.19872(15) 0.09263(5) 0.0793(10) Uani 1 1 d . . . . .
P4 P -0.80431(14) -0.19569(14) -0.250000 0.0689(11) Uani 1 2 d S T P . .
O17 O -1.0386(3) -0.5333(3) -0.19578(12) 0.078(2) Uani 1 1 d . . . . .
O13 O -0.9382(4) -0.5330(4) -0.09923(16) 0.104(3) Uani 1 1 d . . . . .
P3 P -0.76574(15) -0.28844(15) 0.06165(8) 0.0968(11) Uani 1 1 d . . . . .
C4 C -0.9793(4) -0.3677(4) -0.02127(15) 0.051(2) Uani 1 1 d . . . . .
O23 O -1.0222(4) -0.4101(3) -0.21136(11) 0.090(3) Uani 1 1 d . . . . .
O26 O -1.0881(3) -0.4081(3) -0.12241(10) 0.0657(18) Uani 1 1 d . . . . .
C42 C -1.0221(4) -0.5712(3) -0.21179(14) 0.0456(19) Uani 1 1 d . . . . .
C51 C -0.8480(4) -0.4114(4) -0.20309(19) 0.066(3) Uani 1 1 d . . . . .
H51 H -0.839269 -0.434605 -0.218389 0.079 Uiso 1 1 calc R . . . .
C52 C -0.8883(4) -0.4296(4) -0.18441(16) 0.063(2) Uani 1 1 d . . . . .
H52 H -0.908773 -0.463715 -0.187481 0.075 Uiso 1 1 calc R . . . .
O10 O -1.1396(3) -0.4655(3) -0.24983(12) 0.079(2) Uani 1 1 d . . . . .
C56 C -0.9417(4) -0.4157(5) -0.14014(17) 0.066(3) Uani 1 1 d . . . . .
N4 N -0.7697(4) -0.2134(4) -0.27726(15) 0.072(2) Uani 1 1 d . . . . .
O7 O -0.9808(3) -0.4604(3) -0.04436(11) 0.0677(17) Uani 1 1 d . . . . .
O2 O -0.8647(3) -0.1875(3) 0.01528(11) 0.0678(19) Uani 1 1 d . . . . .
O12 O -1.0616(3) -0.5297(3) -0.13410(9) 0.0553(15) Uani 1 1 d . . . . .
O16 O -1.0556(3) -0.5553(3) -0.06382(9) 0.0548(15) Uani 1 1 d . . . . .
O25 O -0.9391(3) -0.3990(3) -0.11541(11) 0.086(2) Uani 1 1 d . . . . .
O4 O -0.7819(3) -0.1375(3) 0.09610(12) 0.080(2) Uani 1 1 d . . . . .
C1 C -0.9416(4) -0.2928(4) 0.01908(16) 0.060(3) Uani 1 1 d . . . . .
O14 O -1.0554(4) -0.5929(4) -0.30738(18) 0.115(3) Uani 1 1 d . . . . .
O22 O -1.0111(3) -0.4353(3) -0.25546(12) 0.092(3) Uani 1 1 d . . . . .
O24 O -0.9832(3) -0.4487(3) -0.14820(9) 0.0564(15) Uani 1 1 d . . . . .
O19 O -0.6554(3) -0.2185(3) -0.27916(11) 0.078(2) Uani 1 1 d . . . . .
C5 C -0.9894(5) -0.3096(5) -0.0235(2) 0.078(3) Uani 1 1 d . U . . .
H5 H -1.010378 -0.295608 -0.038596 0.093 Uiso 1 1 calc R . . . .
C25 C -1.0814(4) -0.6989(4) -0.10320(14) 0.058(2) Uani 1 1 d . . . . .
H25 H -1.054750 -0.714572 -0.090761 0.069 Uiso 1 1 calc R . . . .
C12 C -1.2214(4) -0.4094(4) -0.23998(15) 0.060(3) Uani 1 1 d . . . . .
C7 C -0.9967(4) -0.4083(4) -0.04388(16) 0.056(2) Uani 1 1 d . . . . .
N5 N -0.7059(3) -0.2941(3) -0.250000 0.058(3) Uani 1 2 d S T P . .
C40 C -0.9574(4) -0.6147(4) -0.1770(2) 0.072(3) Uani 1 1 d . . . . .
H40 H -0.968977 -0.586251 -0.164460 0.086 Uiso 1 1 calc R . . . .
C46 C -0.9673(4) -0.3481(4) -0.24083(15) 0.059(2) Uani 1 1 d . . . . .
C34 C -1.1559(4) -0.5830(4) -0.06097(16) 0.058(2) Uani 1 1 d . . . . .
O3 O -0.8436(3) -0.2002(3) 0.12174(14) 0.088(2) Uani 1 1 d . U . . .
O15 O -1.1210(2) -0.4940(3) -0.08004(11) 0.0613(16) Uani 1 1 d . . . . .
C28 C -1.1039(4) -0.5597(5) -0.14295(16) 0.059(2) Uani 1 1 d . . . . .
O8 O -1.0237(4) -0.3876(3) -0.06388(11) 0.084(2) Uani 1 1 d . . . . .
O29 O -1.1602(4) -0.5197(5) -0.30529(19) 0.109(3) Uani 1 1 d . . . . .
O1 O -0.9251(3) -0.2535(3) 0.04088(11) 0.0652(17) Uani 1 1 d . . . . .
C26 C -1.0712(4) -0.6438(4) -0.11516(15) 0.057(2) Uani 1 1 d . . . . .
H26 H -1.036732 -0.624532 -0.111282 0.069 Uiso 1 1 calc R . . . .
C63 C -0.7535(5) -0.3070(5) -0.3202(2) 0.084(4) Uani 1 1 d . . . . .
O11 O -1.1385(3) -0.5359(4) -0.15969(15) 0.097(3) Uani 1 1 d . . . . .
N3 N -0.7707(4) -0.2507(4) 0.08902(18) 0.089(3) Uani 1 1 d . . . . .
O21 O -0.8730(3) -0.1978(3) -0.25466(15) 0.081(2) Uani 1 1 d . . . . .
C15 C -0.8704(6) -0.2529(5) 0.13253(19) 0.091(4) Uani 1 1 d . . . . .
C49 C -1.0021(4) -0.4027(4) -0.23553(16) 0.067(3) Uani 1 1 d . . . . .
C23 C -0.7059(6) -0.1694(6) 0.1283(2) 0.100(4) Uani 1 1 d . U . . .
H23 H -0.727207 -0.201849 0.133487 0.120 Uiso 1 1 calc R . . . .
C48 C -0.9307(5) -0.2570(5) -0.2252(2) 0.076(3) Uani 1 1 d . . . . .
H48 H -0.929652 -0.227949 -0.211816 0.091 Uiso 1 1 calc R . . . .
C8 C -0.8164(4) -0.1533(5) 0.00703(19) 0.068(3) Uani 1 1 d . . . . .
C45 C -0.9413(5) -0.3378(4) -0.26527(16) 0.073(3) Uani 1 1 d . . . . .
H45 H -0.944578 -0.365129 -0.279454 0.088 Uiso 1 1 calc R . . . .
O20 O -0.7095(3) -0.2902(4) -0.30393(11) 0.087(2) Uani 1 1 d . . . . .
C21 C -0.9018(5) -0.5553(6) -0.0831(2) 0.092(4) Uani 1 1 d . . . . .
N1 N -0.8614(3) -0.1888(4) 0.06951(14) 0.066(2) Uani 1 1 d . . . . .
C19 C -0.8484(5) -0.5794(5) -0.0951(2) 0.088(3) Uani 1 1 d . . . . .
C39 C -0.9824(4) -0.6163(4) -0.20212(15) 0.054(2) Uani 1 1 d . . . . .
C53 C -0.8988(4) -0.3962(4) -0.16021(15) 0.058(2) Uani 1 1 d . . . . .
C14 C -1.1685(4) -0.4436(4) -0.23157(17) 0.062(3) Uani 1 1 d . . . . .
C33 C -1.1471(5) -0.6313(5) -0.0466(2) 0.091(4) Uani 1 1 d . . . . .
H33 H -1.110638 -0.637948 -0.038944 0.109 Uiso 1 1 calc R . . . .
C10 C -0.7892(5) -0.1665(5) -0.01790(16) 0.077(3) Uani 1 1 d . . . . .
H10 H -0.801673 -0.197658 -0.028660 0.093 Uiso 1 1 calc R . . . .
C20 C -0.8289(5) -0.5614(5) -0.12113(17) 0.087(4) Uani 1 1 d . . . . .
H20 H -0.847537 -0.531508 -0.130592 0.104 Uiso 1 1 calc R . . . .
C43 C -0.9042(4) -0.2491(4) -0.25027(19) 0.061(2) Uani 1 1 d . . . . .
C2 C -0.9359(5) -0.3497(4) 0.02304(18) 0.074(3) Uani 1 1 d . . . . .
H2 H -0.920874 -0.364340 0.039595 0.088 Uiso 1 1 calc R . . . .
O9 O -1.1561(3) -0.4431(3) -0.20668(11) 0.079(2) Uani 1 1 d . . . . .
C44 C -0.9097(5) -0.2878(5) -0.27000(18) 0.075(3) Uani 1 1 d . . . . .
H44 H -0.892372 -0.281603 -0.287249 0.090 Uiso 1 1 calc R . . . .
N2 N -0.8110(4) -0.2758(4) 0.03838(19) 0.084(3) Uani 1 1 d . . . . .
C22 C -0.7290(5) -0.1302(5) 0.10983(18) 0.075(3) Uani 1 1 d . . . . .
C27 C -1.1113(4) -0.6183(4) -0.13243(15) 0.058(3) Uani 1 1 d . . . . .
C13 C -1.2510(4) -0.4240(5) -0.26445(18) 0.073(3) Uani 1 1 d . . . . .
H13 H -1.239064 -0.455651 -0.275036 0.088 Uiso 1 1 calc R . . . .
C24 C -0.6493(5) -0.1605(5) 0.1394(2) 0.084(3) Uani 1 1 d . U . . .
H24 H -0.633241 -0.187801 0.151462 0.100 Uiso 1 1 calc R . . . .
C30 C -1.1911(5) -0.6731(5) -0.0426(2) 0.091(4) Uani 1 1 d . . . . .
H30 H -1.182686 -0.707750 -0.033498 0.109 Uiso 1 1 calc R . . . .
C60 C -1.1565(6) -0.3419(5) -0.10615(19) 0.098(4) Uani 1 1 d . . . . .
C55 C -0.8302(5) -0.3265(5) -0.17657(18) 0.092(4) Uani 1 1 d . . . . .
H55 H -0.811118 -0.291339 -0.173963 0.110 Uiso 1 1 calc R . . . .
O28 O -1.1538(4) -0.5815(4) -0.2698(2) 0.114(3) Uani 1 1 d . . . . .
O18 O -1.0384(3) -0.5725(3) -0.23737(10) 0.0736(19) Uani 1 1 d . . . . .
O27 O -1.1660(4) -0.4012(4) -0.14663(18) 0.116(3) Uani 1 1 d . U . . .
C9 C -0.7980(5) -0.1087(5) 0.02275(18) 0.074(3) Uani 1 1 d . . . . .
H9 H -0.817116 -0.099824 0.039290 0.089 Uiso 1 1 calc R . . . .
C35 C -1.1081(4) -0.5414(4) -0.06785(16) 0.054(2) Uani 1 1 d . . . . .
C47 C -0.9589(5) -0.3084(5) -0.21993(19) 0.075(3) Uani 1 1 d . . . . .
H47 H -0.972427 -0.316290 -0.202065 0.090 Uiso 1 1 calc R . . . .
C59 C -1.1332(6) -0.3861(5) -0.1253(2) 0.082(3) Uani 1 1 d . U . . .
C38 C -0.9667(6) -0.6606(5) -0.2208(2) 0.092(4) Uani 1 1 d . . . . .
H38 H -0.984595 -0.663080 -0.238127 0.110 Uiso 1 1 calc R . . . .
O5 O -0.7025(3) -0.2876(3) 0.04926(19) 0.105(3) Uani 1 1 d . . . . .
C54 C -0.8693(5) -0.3466(5) -0.15718(17) 0.085(4) Uani 1 1 d . . . . .
H54 H -0.875496 -0.324706 -0.141185 0.102 Uiso 1 1 calc R . . . .
C11 C -1.2444(4) -0.3667(5) -0.22373(17) 0.072(3) Uani 1 1 d . . . . .
H11 H -1.228487 -0.360171 -0.206192 0.087 Uiso 1 1 calc R . . . .
C50 C -0.8201(4) -0.3594(4) -0.19973(17) 0.065(3) Uani 1 1 d . . . . .
C6 C -0.9690(5) -0.2711(4) -0.00374(18) 0.083(4) Uani 1 1 d . . . . .
H6 H -0.973829 -0.231291 -0.006002 0.099 Uiso 1 1 calc R . . . .
C29 C -1.2426(5) -0.6633(5) -0.0515(2) 0.082(3) Uani 1 1 d . . . . .
C3 C -0.9534(5) -0.3871(4) 0.0012(2) 0.078(3) Uani 1 1 d . . . . .
H3 H -0.946249 -0.426696 0.002842 0.093 Uiso 1 1 calc R . . . .
C37 C -0.9239(6) -0.7012(6) -0.2134(3) 0.107(4) Uani 1 1 d . U . . .
H37 H -0.913284 -0.731344 -0.225202 0.128 Uiso 1 1 calc R . . . .
C18 C -0.8169(6) -0.6187(6) -0.0803(2) 0.104(5) Uani 1 1 d . . . . .
H18 H -0.827958 -0.627915 -0.062249 0.124 Uiso 1 1 calc R . . . .
C32 C -1.2116(6) -0.5727(7) -0.0708(3) 0.111(4) Uani 1 1 d . U . . .
H32 H -1.219386 -0.539884 -0.081470 0.133 Uiso 1 1 calc R . . . .
C41 C -0.9138(5) -0.6547(6) -0.1687(2) 0.094(4) Uani 1 1 d . . . . .
H41 H -0.896544 -0.653881 -0.151164 0.113 Uiso 1 1 calc R . . . .
C31 C -1.2554(7) -0.6118(7) -0.0646(3) 0.129(5) Uani 1 1 d . U . . .
H31 H -1.293569 -0.603077 -0.069217 0.155 Uiso 1 1 calc R . . . .
C57 C -1.2319(7) -0.5772(7) -0.2947(3) 0.133(5) Uani 1 1 d . U . . .
H57A H -1.254611 -0.548522 -0.304281 0.200 Uiso 1 1 calc GR . . . .
H57B H -1.249939 -0.586199 -0.277178 0.200 Uiso 1 1 calc GR . . . .
H57C H -1.229541 -0.611668 -0.305838 0.200 Uiso 1 1 calc GR . . . .
H65 H -0.779(5) -0.325(5) -0.373(3) 0.160 Uiso 1 1 d DR . . . .


_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
C65 C64 1.65(3) . ?
C65 C60 1.43(3) 4_434 ?
C65 H65 0.94(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.452(17) 2_355 ?
C61 C60 1.256(15) . ?
C64 H64 0.9300 . ?
C64 C63 1.369(18) . ?
C62 H62 0.9300 . ?
C62 C63 1.280(15) . ?
C16 H16 0.9300 . ?
C16 C15 1.332(13) . ?
C16 C18 1.385(14) 2_355 ?
C36 O6 1.448(15) . ?
C36 C37 1.321(16) 2_355 ?
C36 C41 1.365(16) 2_355 ?
C58 O29 1.238(17) . ?
C58 O28 1.305(16) . ?
C58 C57 1.248(18) . ?
C17 H17 0.9300 . ?
C17 C15 1.358(14) . ?
C17 C20 1.378(14) 2_355 ?
O6 P3 1.611(12) . ?
Ce1 O13 2.387(8) . ?
Ce1 O26 2.431(6) . ?
Ce1 O7 2.709(6) . ?
Ce1 O12 2.441(5) . ?
Ce1 O16 2.685(5) . ?
Ce1 O25 2.614(6) . ?
Ce1 O24 2.622(4) . ?
Ce1 O15 2.543(6) . ?
Ce1 O8 2.480(6) . ?
Ce2 O17 2.405(6) . ?
Ce2 O23 2.381(6) . ?
Ce2 O26 2.644(5) . ?
Ce2 O12 2.700(5) . ?
Ce2 O24 2.503(6) . ?
Ce2 O11 2.549(7) . ?
Ce2 O9 2.400(6) . ?
Ce2 O27 2.646(9) . ?
Ce3 O10 2.394(6) . ?
Ce3 O7 2.573(6) 4_434 ?
Ce3 O16 2.460(5) 4_434 ?
Ce3 O14 2.392(7) . ?
Ce3 O22 2.392(6) . ?
Ce3 O29 2.637(8) . ?
Ce3 O28 2.591(8) . ?
Ce3 O18 2.342(6) . ?
P5 N4 1.547(9) . ?
P5 O19 1.595(6) . ?
P5 N5 1.595(6) . ?
P5 O20 1.593(7) . ?
P1 O2 1.586(6) . ?
P1 O1 1.593(6) . ?
P1 N1 1.579(8) . ?
P1 N2 1.624(10) . ?
P2 O4 1.595(7) . ?
P2 O3 1.562(8) . ?
P2 N3 1.560(11) . ?
P2 N1 1.583(7) . ?
P4 N4 1.586(9) . ?
P4 N4 1.586(9) 8_444 ?
P4 O21 1.600(7) 8_444 ?
P4 O21 1.600(7) . ?
O17 C42 1.224(9) . ?
O13 C21 1.253(13) . ?
P3 N3 1.580(11) . ?
P3 N2 1.555(9) . ?
P3 O5 1.574(9) . ?
C4 C5 1.363(13) . ?
C4 C7 1.488(11) . ?
C4 C3 1.312(12) . ?
O23 C49 1.261(10) . ?
O26 C59 1.163(12) . ?
C42 C39 1.459(11) . ?
C42 O18 1.284(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.356(11) . ?
C51 C50 1.372(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.414(11) . ?
O10 C14 1.212(10) . ?
C56 O25 1.249(10) . ?
C56 O24 1.282(10) . ?
C56 C53 1.452(11) . ?
O7 C7 1.256(11) . ?
O2 C8 1.421(11) . ?
O12 C28 1.269(10) . ?
O16 C35 1.267(10) . ?
O4 C22 1.395(11) . ?
C1 O1 1.436(10) . ?
C1 C2 1.332(13) . ?
C1 C6 1.359(12) . ?
O14 C21 1.239(12) 4_434 ?
O22 C49 1.234(10) . ?
O19 C50 1.389(10) 8_444 ?
C5 H5 0.9300 . ?
C5 C6 1.381(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.413(12) . ?
C25 C22 1.360(12) 7_455 ?
C12 C14 1.508(13) . ?
C12 C13 1.399(12) . ?
C12 C11 1.363(12) . ?
C7 O8 1.240(10) . ?
C40 H40 0.9300 . ?
C40 C39 1.337(12) . ?
C40 C41 1.419(14) . ?
C46 C49 1.514(12) . ?
C46 C45 1.338(11) . ?
C46 C47 1.370(12) . ?
C34 C33 1.326(13) . ?
C34 C35 1.497(12) . ?
C34 C32 1.387(16) . ?
O3 C15 1.456(12) . ?
O15 C35 1.275(10) . ?
C28 O11 1.259(11) . ?
C28 C27 1.452(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(13) . ?
C63 O20 1.338(12) . ?
O21 C43 1.399(11) . ?
C23 H23 0.9300 . ?
C23 C22 1.371(15) . ?
C23 C24 1.425(16) . ?
C48 H48 0.9300 . ?
C48 C43 1.360(13) . ?
C48 C47 1.375(13) . ?
C8 C10 1.384(13) . ?
C8 C9 1.344(13) . ?
C45 H45 0.9300 . ?
C45 C44 1.384(12) . ?
C21 C19 1.469(14) . ?
C19 C20 1.392(13) . ?
C19 C18 1.359(14) . ?
C39 C38 1.408(13) . ?
C53 C54 1.337(13) . ?
C14 O9 1.228(9) . ?
C33 H33 0.9300 . ?
C33 C30 1.412(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(13) 5_544 ?
C20 H20 0.9300 . ?
C43 C44 1.306(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(12) . ?
C44 H44 0.9300 . ?
C27 C24 1.381(14) 7_455 ?
C13 H13 0.9300 . ?
C13 C9 1.379(13) 5_444 ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.283(15) . ?
C60 C59 1.474(15) . ?
C55 H55 0.9300 . ?
C55 C54 1.376(13) . ?
C55 C50 1.365(12) . ?
O27 C59 1.322(13) . ?
C9 H9 0.9300 . ?
C47 H47 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.405(17) . ?
O5 C29 1.380(12) 7_565 ?
C54 H54 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C29 C31 1.375(18) . ?
C3 H3 0.9300 . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.386(19) . ?
C41 H41 0.9300 . ?
C31 H31 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C64 C65 H65 72(10) . . ?
C60 C65 C64 106.9(19) 4_434 . ?
C60 C65 H65 90(10) 4_434 . ?
C62 C61 H61 117.4 2_355 . ?
C60 C61 H61 117.4 . . ?
C60 C61 C62 125.3(14) . 2_355 ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.5(17) . . ?
C63 C64 H64 119.7 . . ?
C61 C62 H62 120.6 4_434 . ?
C63 C62 C61 118.9(13) . 4_434 ?
C63 C62 H62 120.6 . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C18 117.8(10) . 2_355 ?
C18 C16 H16 121.1 2_355 . ?
C37 C36 O6 119.1(13) 2_355 . ?
C37 C36 C41 127.6(13) 2_355 2_355 ?
C41 C36 O6 113.1(11) 2_355 . ?
O29 C58 O28 121.9(12) . . ?
O29 C58 C57 122.4(16) . . ?
C57 C58 O28 115.7(18) . . ?
C15 C17 H17 120.3 . . ?
C15 C17 C20 119.4(10) . 2_355 ?
C20 C17 H17 120.3 2_355 . ?
C36 O6 P3 125.8(9) . . ?
O13 Ce1 O26 148.2(2) . . ?
O13 Ce1 O7 79.6(3) . . ?
O13 Ce1 O12 86.3(3) . . ?
O13 Ce1 O16 79.1(3) . . ?
O13 Ce1 O25 79.0(3) . . ?
O13 Ce1 O24 79.9(2) . . ?
O13 Ce1 O15 126.7(3) . . ?
O13 Ce1 O8 121.3(3) . . ?
O26 Ce1 O7 129.4(2) . . ?
O26 Ce1 O12 73.7(2) . . ?
O26 Ce1 O16 121.7(2) . . ?
O26 Ce1 O25 86.5(2) . . ?
O26 Ce1 O24 69.19(18) . . ?
O26 Ce1 O15 72.3(2) . . ?
O26 Ce1 O8 81.7(2) . . ?
O12 Ce1 O7 148.45(18) . . ?
O12 Ce1 O16 83.76(16) . . ?
O12 Ce1 O25 113.36(17) . . ?
O12 Ce1 O24 63.93(17) . . ?
O12 Ce1 O15 75.34(18) . . ?
O12 Ce1 O8 152.4(2) . . ?
O16 Ce1 O7 66.00(17) . . ?
O25 Ce1 O7 91.56(18) . . ?
O25 Ce1 O16 151.0(2) . . ?
O25 Ce1 O24 49.60(18) . . ?
O24 Ce1 O7 138.89(19) . . ?
O24 Ce1 O16 142.30(18) . . ?
O15 Ce1 O7 90.73(18) . . ?
O15 Ce1 O16 49.88(19) . . ?
O15 Ce1 O25 154.1(2) . . ?
O15 Ce1 O24 129.84(18) . . ?
O8 Ce1 O7 49.0(2) . . ?
O8 Ce1 O16 99.2(2) . . ?
O8 Ce1 O25 76.7(2) . . ?
O8 Ce1 O24 118.5(2) . . ?
O8 Ce1 O15 85.6(2) . . ?
O17 Ce2 O26 136.78(19) . . ?
O17 Ce2 O12 71.97(18) . . ?
O17 Ce2 O24 83.4(2) . . ?
O17 Ce2 O11 71.1(3) . . ?
O17 Ce2 O27 147.0(3) . . ?
O23 Ce2 O17 76.5(3) . . ?
O23 Ce2 O26 128.7(2) . . ?
O23 Ce2 O12 135.8(3) . . ?
O23 Ce2 O24 84.5(2) . . ?
O23 Ce2 O11 142.1(2) . . ?
O23 Ce2 O9 83.6(2) . . ?
O23 Ce2 O27 129.4(3) . . ?
O26 Ce2 O12 66.28(17) . . ?
O26 Ce2 O27 47.8(2) . . ?
O24 Ce2 O26 67.81(18) . . ?
O24 Ce2 O12 62.00(18) . . ?
O24 Ce2 O11 110.2(2) . . ?
O24 Ce2 O27 115.5(2) . . ?
O11 Ce2 O26 88.9(2) . . ?
O11 Ce2 O12 48.5(2) . . ?
O11 Ce2 O27 76.8(3) . . ?
O9 Ce2 O17 91.9(2) . . ?
O9 Ce2 O26 121.9(2) . . ?
O9 Ce2 O12 127.0(2) . . ?
O9 Ce2 O24 167.89(19) . . ?
O9 Ce2 O11 78.5(2) . . ?
O9 Ce2 O27 74.1(2) . . ?
O27 Ce2 O12 92.5(2) . . ?
O10 Ce3 O7 151.3(3) . 4_434 ?
O10 Ce3 O16 98.1(2) . 4_434 ?
O10 Ce3 O29 72.4(3) . . ?
O10 Ce3 O28 69.9(3) . . ?
O7 Ce3 O29 125.7(3) 4_434 . ?
O7 Ce3 O28 138.6(3) 4_434 . ?
O16 Ce3 O7 71.38(19) 4_434 4_434 ?
O16 Ce3 O29 72.2(3) 4_434 . ?
O16 Ce3 O28 122.4(3) 4_434 . ?
O14 Ce3 O10 138.4(3) . . ?
O14 Ce3 O7 69.7(3) . 4_434 ?
O14 Ce3 O16 90.2(3) . 4_434 ?
O14 Ce3 O29 71.6(3) . . ?
O14 Ce3 O28 71.3(3) . . ?
O22 Ce3 O10 79.3(3) . . ?
O22 Ce3 O7 72.2(2) . 4_434 ?
O22 Ce3 O16 76.0(2) . 4_434 ?
O22 Ce3 O14 141.9(3) . . ?
O22 Ce3 O29 133.3(3) . . ?
O22 Ce3 O28 145.5(3) . . ?
O28 Ce3 O29 50.3(3) . . ?
O18 Ce3 O10 93.4(2) . . ?
O18 Ce3 O7 90.6(2) . 4_434 ?
O18 Ce3 O16 159.6(2) . 4_434 ?
O18 Ce3 O14 92.3(3) . . ?
O18 Ce3 O22 89.7(2) . . ?
O18 Ce3 O29 127.7(3) . . ?
O18 Ce3 O28 77.4(3) . . ?
N4 P5 O19 114.3(4) . . ?
N4 P5 N5 119.1(5) . . ?
N4 P5 O20 111.0(4) . . ?
N5 P5 O19 104.4(3) . . ?
O20 P5 O19 97.0(4) . . ?
O20 P5 N5 108.7(4) . . ?
O2 P1 O1 98.0(3) . . ?
O2 P1 N2 109.9(4) . . ?
O1 P1 N2 113.0(4) . . ?
N1 P1 O2 110.8(4) . . ?
N1 P1 O1 104.2(4) . . ?
N1 P1 N2 118.8(4) . . ?
O3 P2 O4 97.4(4) . . ?
O3 P2 N1 108.5(4) . . ?
N3 P2 O4 113.8(5) . . ?
N3 P2 O3 111.3(5) . . ?
N3 P2 N1 118.3(5) . . ?
N1 P2 O4 105.3(4) . . ?
N4 P4 N4 114.9(6) . 8_444 ?
N4 P4 O21 110.8(4) 8_444 . ?
N4 P4 O21 110.8(4) . 8_444 ?
N4 P4 O21 112.0(4) 8_444 8_444 ?
N4 P4 O21 112.0(4) . . ?
O21 P4 O21 94.6(6) . 8_444 ?
C42 O17 Ce2 167.1(5) . . ?
C21 O13 Ce1 139.2(7) . . ?
N3 P3 O6 108.4(5) . . ?
N2 P3 O6 112.2(5) . . ?
N2 P3 N3 116.5(5) . . ?
N2 P3 O5 110.3(5) . . ?
O5 P3 O6 95.6(6) . . ?
O5 P3 N3 112.0(5) . . ?
C5 C4 C7 121.0(8) . . ?
C3 C4 C5 118.5(8) . . ?
C3 C4 C7 120.5(8) . . ?
C49 O23 Ce2 160.9(6) . . ?
Ce1 O26 Ce2 101.5(2) . . ?
C59 O26 Ce1 152.8(7) . . ?
C59 O26 Ce2 97.0(6) . . ?
O17 C42 C39 120.2(7) . . ?
O17 C42 O18 121.7(7) . . ?
O18 C42 C39 118.0(7) . . ?
C52 C51 H51 119.6 . . ?
C52 C51 C50 120.9(9) . . ?
C50 C51 H51 119.6 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(8) . . ?
C53 C52 H52 120.2 . . ?
C14 O10 Ce3 164.0(6) . . ?
O25 C56 O24 120.4(8) . . ?
O25 C56 C53 120.1(9) . . ?
O24 C56 C53 119.5(8) . . ?
P5 N4 P4 122.1(5) . . ?
Ce3 O7 Ce1 104.4(2) 2_355 . ?
C7 O7 Ce1 89.6(5) . . ?
C7 O7 Ce3 150.8(6) . 2_355 ?
C8 O2 P1 120.4(6) . . ?
Ce1 O12 Ce2 99.6(2) . . ?
C28 O12 Ce1 148.8(5) . . ?
C28 O12 Ce2 92.1(5) . . ?
Ce3 O16 Ce1 108.4(2) 2_355 . ?
C35 O16 Ce1 90.9(5) . . ?
C35 O16 Ce3 139.5(5) . 2_355 ?
C56 O25 Ce1 95.1(5) . . ?
C22 O4 P2 123.6(7) . . ?
C2 C1 O1 119.4(8) . . ?
C2 C1 C6 121.6(8) . . ?
C6 C1 O1 118.5(9) . . ?
C21 O14 Ce3 135.8(9) 4_434 . ?
C49 O22 Ce3 149.0(6) . . ?
Ce2 O24 Ce1 100.2(2) . . ?
C56 O24 Ce1 93.9(4) . . ?
C56 O24 Ce2 142.7(6) . . ?
C50 O19 P5 126.2(6) 8_444 . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(9) . . ?
C6 C5 H5 119.3 . . ?
C26 C25 H25 120.0 . . ?
C22 C25 H25 120.0 7_455 . ?
C22 C25 C26 120.1(9) 7_455 . ?
C13 C12 C14 119.5(8) . . ?
C11 C12 C14 122.6(8) . . ?
C11 C12 C13 117.8(8) . . ?
O7 C7 C4 122.4(8) . . ?
O8 C7 C4 117.3(8) . . ?
O8 C7 O7 120.0(8) . . ?
P5 N5 P5 117.4(7) 8_444 . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.8(11) . . ?
C41 C40 H40 118.6 . . ?
C45 C46 C49 122.0(8) . . ?
C45 C46 C47 117.5(8) . . ?
C47 C46 C49 120.4(8) . . ?
C33 C34 C35 122.6(9) . . ?
C33 C34 C32 117.6(10) . . ?
C32 C34 C35 119.7(10) . . ?
C15 O3 P2 121.7(7) . . ?
C35 O15 Ce1 97.4(5) . . ?
O12 C28 C27 118.8(8) . . ?
O11 C28 O12 117.5(9) . . ?
O11 C28 C27 123.6(8) . . ?
C7 O8 Ce1 101.1(6) . . ?
C58 O29 Ce3 93.5(8) . . ?
C1 O1 P1 121.0(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(8) . . ?
C27 C26 H26 119.4 . . ?
C62 C63 C64 121.4(13) . . ?
C62 C63 O20 122.6(10) . . ?
O20 C63 C64 115.8(12) . . ?
C28 O11 Ce2 99.6(6) . . ?
P2 N3 P3 124.1(5) . . ?
C43 O21 P4 120.9(6) . . ?
C16 C15 C17 123.3(10) . . ?
C16 C15 O3 116.1(9) . . ?
C17 C15 O3 120.5(9) . . ?
O23 C49 C46 117.5(8) . . ?
O22 C49 O23 124.7(9) . . ?
O22 C49 C46 117.7(7) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(12) . . ?
C24 C23 H23 119.8 . . ?
C43 C48 H48 120.3 . . ?
C43 C48 C47 119.5(9) . . ?
C47 C48 H48 120.3 . . ?
C10 C8 O2 118.3(9) . . ?
C9 C8 O2 121.0(9) . . ?
C9 C8 C10 120.7(9) . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.8(9) . . ?
C44 C45 H45 119.1 . . ?
C63 O20 P5 125.6(8) . . ?
O13 C21 C19 118.2(10) . . ?
O14 C21 O13 123.5(10) 2_355 . ?
O14 C21 C19 118.2(12) 2_355 . ?
P1 N1 P2 119.9(6) . . ?
C20 C19 C21 120.6(11) . . ?
C18 C19 C21 119.7(10) . . ?
C18 C19 C20 119.6(9) . . ?
C40 C39 C42 122.6(8) . . ?
C40 C39 C38 118.8(10) . . ?
C38 C39 C42 118.4(8) . . ?
C52 C53 C56 119.6(8) . . ?
C54 C53 C52 117.8(8) . . ?
C54 C53 C56 122.6(8) . . ?
O10 C14 C12 118.0(7) . . ?
O10 C14 O9 125.4(9) . . ?
O9 C14 C12 116.4(8) . . ?
C34 C33 H33 118.9 . . ?
C34 C33 C30 122.3(10) . . ?
C30 C33 H33 118.9 . . ?
C8 C10 H10 120.6 . . ?
C11 C10 C8 118.7(9) 5_544 . ?
C11 C10 H10 120.6 5_544 . ?
C17 C20 C19 118.5(10) 4_434 . ?
C17 C20 H20 120.8 4_434 . ?
C19 C20 H20 120.8 . . ?
C48 C43 O21 118.5(9) . . ?
C44 C43 O21 121.1(9) . . ?
C44 C43 C48 120.3(9) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(8) . . ?
C3 C2 H2 121.1 . . ?
C14 O9 Ce2 144.5(6) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.1(9) . . ?
C43 C44 H44 120.0 . . ?
P3 N2 P1 121.7(6) . . ?
C25 C22 O4 115.8(9) 7_565 . ?
C25 C22 C23 119.8(10) 7_565 . ?
C23 C22 O4 124.4(9) . . ?
C26 C27 C28 121.9(8) . . ?
C26 C27 C24 118.6(9) . 7_455 ?
C24 C27 C28 119.5(9) 7_455 . ?
C12 C13 H13 120.2 . . ?
C9 C13 C12 119.6(9) 5_444 . ?
C9 C13 H13 120.2 5_444 . ?
C23 C24 H24 120.0 . . ?
C27 C24 C23 119.9(11) 7_565 . ?
C27 C24 H24 120.0 7_565 . ?
C33 C30 H30 120.0 . . ?
C29 C30 C33 120.0(11) . . ?
C29 C30 H30 120.0 . . ?
C65 C60 C59 113.4(14) 2_355 . ?
C61 C60 C65 124.2(16) . 2_355 ?
C61 C60 C59 122.3(12) . . ?
C54 C55 H55 120.8 . . ?
C50 C55 H55 120.8 . . ?
C50 C55 C54 118.4(10) . . ?
C58 O28 Ce3 94.0(8) . . ?
C42 O18 Ce3 143.5(6) . . ?
C59 O27 Ce2 92.8(7) . . ?
C8 C9 C13 120.2(9) . 5_544 ?
C8 C9 H9 119.9 . . ?
C13 C9 H9 119.9 5_544 . ?
O16 C35 C34 120.5(8) . . ?
O16 C35 O15 120.6(8) . . ?
O15 C35 C34 118.6(8) . . ?
C46 C47 C48 120.3(9) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
O26 C59 C60 123.7(11) . . ?
O26 C59 O27 119.3(11) . . ?
O27 C59 C60 117.1(11) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(11) . . ?
C37 C38 H38 119.9 . . ?
C29 O5 P3 125.9(8) 7_565 . ?
C53 C54 C55 123.2(9) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 H54 118.4 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.5(8) 5_444 . ?
C10 C11 H11 118.8 5_444 . ?
C51 C50 O19 115.3(8) . 8_444 ?
C55 C50 C51 120.0(8) . . ?
C55 C50 O19 124.6(8) . 8_444 ?
C1 C6 C5 118.3(10) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C30 C29 O5 123.7(11) . 7_455 ?
C30 C29 C31 120.1(12) . . ?
C31 C29 O5 116.2(12) . 7_455 ?
C4 C3 C2 122.0(9) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C36 C37 C38 116.4(13) 4_434 . ?
C36 C37 H37 121.8 4_434 . ?
C38 C37 H37 121.8 . . ?
C16 C18 H18 119.4 4_434 . ?
C19 C18 C16 121.1(9) . 4_434 ?
C19 C18 H18 119.4 . . ?
C34 C32 H32 120.4 . . ?
C31 C32 C34 119.2(14) . . ?
C31 C32 H32 120.4 . . ?
C36 C41 C40 113.9(11) 4_434 . ?
C36 C41 H41 123.0 4_434 . ?
C40 C41 H41 123.0 . . ?
C29 C31 C32 120.3(15) . . ?
C29 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C65 C64 C63 C62 13(3) . . . . ?
C65 C64 C63 O20 -172.4(16) . . . . ?
C65 C60 C59 O26 160.2(16) 2_355 . . . ?
C65 C60 C59 O27 -20(2) 2_355 . . . ?
C61 C62 C63 C64 -6(2) 4_434 . . . ?
C61 C62 C63 O20 -179.4(12) 4_434 . . . ?
C61 C60 C59 O26 -24(2) . . . . ?
C61 C60 C59 O27 155.3(15) . . . . ?
C64 C63 O20 P5 119.2(13) . . . . ?
C62 C61 C60 C65 -12(3) 2_355 . . 2_355 ?
C62 C61 C60 C59 172.9(13) 2_355 . . . ?
C62 C63 O20 P5 -66.8(17) . . . . ?
C36 O6 P3 N3 121.5(11) . . . . ?
C36 O6 P3 N2 -8.5(13) . . . . ?
C36 O6 P3 O5 -123.1(11) . . . . ?
O6 P3 N3 P2 -133.9(7) . . . . ?
O6 P3 N2 P1 124.7(7) . . . . ?
O6 P3 O5 C29 -142.4(10) . . . 7_565 ?
Ce1 O13 C21 O14 14(2) . . . 2_355 ?
Ce1 O13 C21 C19 -162.6(9) . . . . ?
Ce1 O26 C59 C60 65(2) . . . . ?
Ce1 O26 C59 O27 -114.7(15) . . . . ?
Ce1 O7 C7 C4 -168.4(7) . . . . ?
Ce1 O7 C7 O8 5.4(9) . . . . ?
Ce1 O12 C28 O11 98.3(11) . . . . ?
Ce1 O12 C28 C27 -78.9(15) . . . . ?
Ce1 O16 C35 C34 162.9(7) . . . . ?
Ce1 O16 C35 O15 -11.0(8) . . . . ?
Ce1 O15 C35 O16 11.7(8) . . . . ?
Ce1 O15 C35 C34 -162.3(7) . . . . ?
Ce2 O17 C42 C39 165(3) . . . . ?
Ce2 O17 C42 O18 -14(4) . . . . ?
Ce2 O23 C49 O22 -9(3) . . . . ?
Ce2 O23 C49 C46 167.1(19) . . . . ?
Ce2 O26 C59 C60 -162.4(11) . . . . ?
Ce2 O26 C59 O27 17.9(12) . . . . ?
Ce2 O12 C28 O11 -14.3(9) . . . . ?
Ce2 O12 C28 C27 168.5(7) . . . . ?
Ce2 O27 C59 O26 -17.8(12) . . . . ?
Ce2 O27 C59 C60 162.5(10) . . . . ?
Ce3 O10 C14 C12 172(2) . . . . ?
Ce3 O10 C14 O9 -3(4) . . . . ?
Ce3 O7 C7 C4 71.8(15) 2_355 . . . ?
Ce3 O7 C7 O8 -114.5(11) 2_355 . . . ?
Ce3 O16 C35 C34 -76.9(11) 2_355 . . . ?
Ce3 O16 C35 O15 109.3(8) 2_355 . . . ?
Ce3 O22 C49 O23 12(2) . . . . ?
Ce3 O22 C49 C46 -164.1(10) . . . . ?
P1 O2 C8 C10 114.6(9) . . . . ?
P1 O2 C8 C9 -66.6(13) . . . . ?
P2 O4 C22 C25 158.7(7) . . . 7_565 ?
P2 O4 C22 C23 -19.0(15) . . . . ?
P2 O3 C15 C16 129.0(11) . . . . ?
P2 O3 C15 C17 -54.6(16) . . . . ?
P4 O21 C43 C48 96.1(11) . . . . ?
P4 O21 C43 C44 -86.3(11) . . . . ?
O17 C42 C39 C40 -7.9(14) . . . . ?
O17 C42 C39 C38 177.0(9) . . . . ?
O17 C42 O18 Ce3 32.6(15) . . . . ?
O13 C21 C19 C20 22(2) . . . . ?
O13 C21 C19 C18 -160.0(14) . . . . ?
C4 C5 C6 C1 -4.2(17) . . . . ?
C4 C7 O8 Ce1 168.1(6) . . . . ?
C42 C39 C38 C37 173.2(11) . . . . ?
C51 C52 C53 C56 -179.8(10) . . . . ?
C51 C52 C53 C54 1.8(16) . . . . ?
C52 C51 C50 O19 -177.5(10) . . . 8_444 ?
C52 C51 C50 C55 3.6(17) . . . . ?
C52 C53 C54 C55 1.0(18) . . . . ?
O10 C14 O9 Ce2 25(2) . . . . ?
C56 C53 C54 C55 -177.3(11) . . . . ?
N4 P5 O19 C50 -53.0(9) . . . 8_444 ?
N4 P5 N5 P5 -10.6(4) . . . 8_444 ?
N4 P5 O20 C63 -27.6(10) . . . . ?
N4 P4 N4 P5 -11.1(4) 8_444 . . . ?
N4 P4 O21 C43 -41.7(9) 8_444 . . . ?
N4 P4 O21 C43 88.1(8) . . . . ?
O7 C7 O8 Ce1 -6.0(10) . . . . ?
O2 P1 O1 C1 68.1(7) . . . . ?
O2 P1 N1 P2 -129.3(5) . . . . ?
O2 P1 N2 P3 133.3(6) . . . . ?
O2 C8 C10 C11 178.2(10) . . . 5_544 ?
O2 C8 C9 C13 180.0(9) . . . 5_544 ?
O12 C28 O11 Ce2 15.4(9) . . . . ?
O12 C28 C27 C26 -6.0(13) . . . . ?
O12 C28 C27 C24 172.9(9) . . . 7_455 ?
O25 C56 O24 Ce1 -10.7(11) . . . . ?
O25 C56 O24 Ce2 101.6(10) . . . . ?
O25 C56 C53 C52 156.8(10) . . . . ?
O25 C56 C53 C54 -24.9(17) . . . . ?
O4 P2 O3 C15 -167.7(8) . . . . ?
O4 P2 N3 P3 -114.5(6) . . . . ?
O4 P2 N1 P1 122.5(5) . . . . ?
C1 C2 C3 C4 -6.1(17) . . . . ?
O14 C21 C19 C20 -154.7(13) 2_355 . . . ?
O14 C21 C19 C18 24(2) 2_355 . . . ?
O24 C56 O25 Ce1 10.8(11) . . . . ?
O24 C56 C53 C52 -25.2(15) . . . . ?
O24 C56 C53 C54 153.2(11) . . . . ?
O19 P5 N4 P4 -102.3(6) . . . . ?
O19 P5 N5 P5 118.3(3) . . . 8_444 ?
O19 P5 O20 C63 -147.0(9) . . . . ?
C5 C4 C7 O7 169.5(9) . . . . ?
C5 C4 C7 O8 -4.3(14) . . . . ?
C5 C4 C3 C2 0.2(16) . . . . ?
C25 C26 C27 C28 174.5(8) . . . . ?
C25 C26 C27 C24 -4.3(13) . . . 7_455 ?
C12 C14 O9 Ce2 -149.6(9) . . . . ?
C7 C4 C5 C6 -174.4(10) . . . . ?
C7 C4 C3 C2 179.6(9) . . . . ?
N5 P5 N4 P4 22.0(7) . . . . ?
N5 P5 O19 C50 175.2(8) . . . 8_444 ?
N5 P5 O20 C63 105.2(9) . . . . ?
C40 C39 C38 C37 -2.1(17) . . . . ?
C46 C45 C44 C43 0.6(18) . . . . ?
C34 C33 C30 C29 -4(2) . . . . ?
C34 C32 C31 C29 -7(2) . . . . ?
O3 P2 O4 C22 82.9(8) . . . . ?
O3 P2 N3 P3 136.6(6) . . . . ?
O3 P2 N1 P1 -134.1(5) . . . . ?
O29 C58 O28 Ce3 4.5(14) . . . . ?
O1 P1 O2 C8 179.9(7) . . . . ?
O1 P1 N1 P2 126.2(5) . . . . ?
O1 P1 N2 P3 -118.3(6) . . . . ?
O1 C1 C2 C3 179.2(9) . . . . ?
O1 C1 C6 C5 -174.3(9) . . . . ?
O11 C28 C27 C26 177.0(9) . . . . ?
O11 C28 C27 C24 -4.1(14) . . . 7_455 ?
N3 P2 O4 C22 -34.4(9) . . . . ?
N3 P2 O3 C15 -48.5(9) . . . . ?
N3 P2 N1 P1 -6.0(7) . . . . ?
N3 P3 N2 P1 -0.9(9) . . . . ?
N3 P3 O5 C29 -30.0(12) . . . 7_565 ?
O21 P4 N4 P5 -138.7(6) . . . . ?
O21 P4 N4 P5 117.1(6) 8_444 . . . ?
O21 P4 O21 C43 -157.4(9) 8_444 . . . ?
O21 C43 C44 C45 -179.3(10) . . . . ?
C49 C46 C45 C44 179.9(10) . . . . ?
C49 C46 C47 C48 -175.7(10) . . . . ?
C48 C43 C44 C45 -1.7(17) . . . . ?
C45 C46 C49 O23 176.1(10) . . . . ?
C45 C46 C49 O22 -7.5(16) . . . . ?
C45 C46 C47 C48 7.6(17) . . . . ?
O20 P5 N4 P4 149.3(5) . . . . ?
O20 P5 O19 C50 63.8(9) . . . 8_444 ?
O20 P5 N5 P5 -139.0(3) . . . 8_444 ?
C21 C19 C20 C17 -174.5(12) . . . 4_434 ?
C21 C19 C18 C16 175.6(14) . . . 4_434 ?
N1 P1 O2 C8 71.4(8) . . . . ?
N1 P1 O1 C1 -178.0(7) . . . . ?
N1 P1 N2 P3 4.2(9) . . . . ?
N1 P2 O4 C22 -165.5(7) . . . . ?
N1 P2 O3 C15 83.3(9) . . . . ?
N1 P2 N3 P3 9.9(8) . . . . ?
C39 C42 O18 Ce3 -146.9(8) . . . . ?
C39 C40 C41 C36 0.5(16) . . . 4_434 ?
C39 C38 C37 C36 -1(2) . . . 4_434 ?
C53 C56 O25 Ce1 -171.2(9) . . . . ?
C53 C56 O24 Ce1 171.2(9) . . . . ?
C53 C56 O24 Ce2 -76.4(14) . . . . ?
C14 C12 C13 C9 -177.4(10) . . . 5_444 ?
C14 C12 C11 C10 175.4(11) . . . 5_444 ?
C33 C34 C35 O16 10.9(14) . . . . ?
C33 C34 C35 O15 -175.2(9) . . . . ?
C33 C34 C32 C31 2.0(18) . . . . ?
C33 C30 C29 O5 177.7(11) . . . 7_455 ?
C33 C30 C29 C31 -1(2) . . . . ?
C10 C8 C9 C13 -1.2(17) . . . 5_544 ?
C20 C17 C15 C16 0(2) 2_355 . . . ?
C20 C17 C15 O3 -175.7(12) 2_355 . . . ?
C20 C19 C18 C16 -6(2) . . . 4_434 ?
C43 C48 C47 C46 -8.9(17) . . . . ?
C2 C1 O1 P1 91.9(10) . . . . ?
C2 C1 C6 C5 -2.1(17) . . . . ?
N2 P1 O2 C8 -62.0(8) . . . . ?
N2 P1 O1 C1 -47.6(8) . . . . ?
N2 P1 N1 P2 -0.6(7) . . . . ?
N2 P3 N3 P2 -6.3(8) . . . . ?
N2 P3 O5 C29 101.4(10) . . . 7_565 ?
C22 C25 C26 C27 3.5(13) 7_455 . . . ?
C22 C23 C24 C27 2.1(17) . . . 7_565 ?
C27 C28 O11 Ce2 -167.5(8) . . . . ?
C13 C12 C14 O10 29.2(15) . . . . ?
C13 C12 C14 O9 -156.2(10) . . . . ?
C13 C12 C11 C10 -9.0(17) . . . 5_444 ?
C24 C23 C22 O4 174.6(10) . . . . ?
C24 C23 C22 C25 -3.0(17) . . . 7_565 ?
C30 C29 C31 C32 7(2) . . . . ?
C60 C65 C64 C63 -18(3) 4_434 . . . ?
O28 C58 O29 Ce3 -4.5(14) . . . . ?
O18 C42 C39 C40 171.5(9) . . . . ?
O18 C42 C39 C38 -3.6(13) . . . . ?
C9 C8 C10 C11 -0.7(17) . . . 5_544 ?
C35 C34 C33 C30 -173.6(11) . . . . ?
C35 C34 C32 C31 179.4(11) . . . . ?
C47 C46 C49 O23 -0.5(16) . . . . ?
C47 C46 C49 O22 176.0(10) . . . . ?
C47 C46 C45 C44 -3.5(17) . . . . ?
C47 C48 C43 O21 -176.6(10) . . . . ?
C47 C48 C43 C44 5.9(17) . . . . ?
O5 P3 N3 P2 121.9(7) . . . . ?
O5 P3 N2 P1 -130.0(6) . . . . ?
O5 C29 C31 C32 -172.1(12) 7_455 . . . ?
C54 C55 C50 C51 -0.8(18) . . . . ?
C54 C55 C50 O19 -179.5(11) . . . 8_444 ?
C11 C12 C14 O10 -155.3(10) . . . . ?
C11 C12 C14 O9 19.4(15) . . . . ?
C11 C12 C13 C9 6.9(16) . . . 5_444 ?
C50 C51 C52 C53 -4.1(16) . . . . ?
C50 C55 C54 C53 -2(2) . . . . ?
C6 C1 O1 P1 -95.7(10) . . . . ?
C6 C1 C2 C3 7.0(17) . . . . ?
C3 C4 C5 C6 5.0(16) . . . . ?
C3 C4 C7 O7 -9.8(14) . . . . ?
C3 C4 C7 O8 176.3(10) . . . . ?
C37 C36 O6 P3 81.1(16) 2_355 . . . ?
C18 C16 C15 C17 1(2) 2_355 . . . ?
C18 C16 C15 O3 177.1(12) 2_355 . . . ?
C18 C19 C20 C17 7(2) . . . 4_434 ?
C32 C34 C33 C30 3.7(18) . . . . ?
C32 C34 C35 O16 -166.3(9) . . . . ?
C32 C34 C35 O15 7.7(13) . . . . ?
C41 C36 O6 P3 -103.6(12) 2_355 . . . ?
C41 C40 C39 C42 -172.7(9) . . . . ?
C41 C40 C39 C38 2.5(16) . . . . ?
C57 C58 O29 Ce3 177.3(14) . . . . ?
C57 C58 O28 Ce3 -177.2(13) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.010 -0.002 14496 2170 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2099121'
loop_
_audit_author_name
_audit_author_address
'Meng Wang'
;Liaoning Normal University
China
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H39 Eu3 N4.5 O29 P4.5'
_chemical_formula_sum            'C65 H39 Eu3 N4.50 O29 P4.50'
_chemical_formula_weight         1942.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.1017(14)
_cell_length_b                   23.1017(14)
_cell_length_c                   47.068(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25119(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    297.54
_cell_measurement_theta_max      24.539
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7592
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            115657
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.838
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      297.54
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                17673
_reflns_number_total             23319
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 6408 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.088(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         23319
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0474
_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)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-H65
 0.93 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C23) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C61)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Riding coordinates:
 C57(H65)
4.b Aromatic/amide H refined with riding coordinates:
 C61(H61), C64(H64), C62(H62), C16(H16), C17(H17), C51(H51), C52(H52), C5(H5),
 C25(H25), C40(H40), C26(H26), C23(H23), C48(H48), C45(H45), C33(H33), C10(H10),
  C20(H20), C2(H2), C44(H44), C13(H13), C24(H24), C30(H30), C55(H55), C9(H9),
 C47(H47), C38(H38), C54(H54), C11(H11), C6(H6), C3(H3), C37(H37), C18(H18),
 C32(H32), C41(H41), C31(H31)
4.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C65 C -0.8080(14) -0.2970(13) -0.3665(6) 0.199(11) Uani 1 1 d D U . . .
C61 C -1.1411(7) -0.3385(8) -0.0808(3) 0.104(5) Uani 1 1 d . U . . .
H61 H -1.116853 -0.367268 -0.073731 0.125 Uiso 1 1 calc R . . . .
C64 C -0.7502(9) -0.2879(9) -0.3476(4) 0.126(6) Uani 1 1 d . U . . .
H64 H -0.716799 -0.270856 -0.354849 0.151 Uiso 1 1 calc R . . . .
C62 C -0.7926(6) -0.3425(7) -0.3124(3) 0.086(4) Uani 1 1 d . U . . .
H62 H -0.790882 -0.358004 -0.294225 0.104 Uiso 1 1 calc R . . . .
C16 C -0.8549(6) -0.2683(6) 0.1580(2) 0.087(5) Uani 1 1 d . . . . .
H16 H -0.827269 -0.247500 0.168194 0.104 Uiso 1 1 calc R . . . .
C36 C -0.8051(6) -0.3996(6) 0.0615(3) 0.077(4) Uani 1 1 d . U . . .
C58 C -1.1824(6) -0.5581(8) -0.2909(3) 0.082(4) Uani 1 1 d . . . . .
C17 C -0.9121(6) -0.2804(6) 0.1177(3) 0.075(3) Uani 1 1 d . U . . .
H17 H -0.922773 -0.267130 0.099763 0.090 Uiso 1 1 calc R . . . .
O6 O -0.7648(6) -0.3568(6) 0.0702(2) 0.127(4) Uani 1 1 d . U . . .
Eu1 Eu -1.01976(2) -0.46934(2) -0.09743(2) 0.04707(14) Uani 1 1 d . . . . .
Eu2 Eu -1.07782(2) -0.44820(2) -0.17378(2) 0.04869(15) Uani 1 1 d . . . . .
Eu3 Eu -1.06456(2) -0.51409(2) -0.27526(2) 0.05018(15) Uani 1 1 d . . . . .
P5 P -0.71524(13) -0.25242(13) -0.27617(5) 0.0521(7) Uani 1 1 d . . . . .
P1 P -0.86132(13) -0.22706(14) 0.04221(5) 0.0560(8) Uani 1 1 d . . . . .
P2 P -0.81352(16) -0.19860(16) 0.09267(6) 0.0692(10) Uani 1 1 d . . . . .
P4 P -0.80427(15) -0.19573(15) -0.250000 0.0594(11) Uani 1 2 d S T P . .
O17 O -1.0387(4) -0.5333(3) -0.19605(14) 0.066(2) Uani 1 1 d . . . . .
O13 O -0.9379(4) -0.5326(4) -0.09949(18) 0.089(3) Uani 1 1 d . . . . .
P3 P -0.76569(17) -0.28859(16) 0.06162(9) 0.0851(12) Uani 1 1 d . . . . .
C4 C -0.9794(4) -0.3677(4) -0.02115(16) 0.043(2) Uani 1 1 d . . . . .
O23 O -1.0225(4) -0.4100(4) -0.21122(12) 0.078(3) Uani 1 1 d . . . . .
O26 O -1.0883(3) -0.4080(3) -0.12234(11) 0.056(2) Uani 1 1 d . . . . .
C42 C -1.0225(4) -0.5715(4) -0.21177(16) 0.038(2) Uani 1 1 d . . . . .
C51 C -0.8485(5) -0.4107(4) -0.2035(2) 0.055(3) Uani 1 1 d . . . . .
H51 H -0.840002 -0.433537 -0.219223 0.066 Uiso 1 1 calc R . . . .
C52 C -0.8888(5) -0.4294(5) -0.18451(18) 0.053(3) Uani 1 1 d . . . . .
H52 H -0.909143 -0.463569 -0.187607 0.063 Uiso 1 1 calc R . . . .
O10 O -1.1395(3) -0.4656(4) -0.25001(13) 0.067(2) Uani 1 1 d . . . . .
C56 C -0.9421(5) -0.4158(5) -0.1401(2) 0.058(3) Uani 1 1 d . . . . .
N4 N -0.7690(4) -0.2136(4) -0.27733(17) 0.063(3) Uani 1 1 d . . . . .
O7 O -0.9805(3) -0.4602(3) -0.04431(13) 0.0556(17) Uani 1 1 d . . . . .
O2 O -0.8648(3) -0.1875(3) 0.01527(12) 0.056(2) Uani 1 1 d . . . . .
O12 O -1.0616(3) -0.5298(3) -0.13406(10) 0.0458(16) Uani 1 1 d . . . . .
O16 O -1.0555(3) -0.5553(3) -0.06387(10) 0.0450(16) Uani 1 1 d . . . . .
O25 O -0.9392(3) -0.3990(4) -0.11508(13) 0.074(3) Uani 1 1 d . . . . .
O4 O -0.7820(3) -0.1373(3) 0.09610(14) 0.070(2) Uani 1 1 d . . . . .
C1 C -0.9418(4) -0.2927(5) 0.01912(18) 0.050(3) Uani 1 1 d . . . . .
O14 O -1.0554(4) -0.5927(4) -0.3072(2) 0.099(3) Uani 1 1 d . . . . .
O22 O -1.0108(4) -0.4356(3) -0.25555(14) 0.078(3) Uani 1 1 d . . . . .
O24 O -0.9836(3) -0.4488(3) -0.14821(10) 0.0469(16) Uani 1 1 d . . . . .
O19 O -0.6556(3) -0.2181(3) -0.27901(12) 0.064(2) Uani 1 1 d . . . . .
C5 C -0.9902(5) -0.3087(5) -0.0231(2) 0.068(3) Uani 1 1 d . U . . .
H5 H -1.012427 -0.294946 -0.038112 0.081 Uiso 1 1 calc R . . . .
C25 C -1.0819(5) -0.6984(5) -0.10315(16) 0.049(3) Uani 1 1 d . . . . .
H25 H -1.055049 -0.714086 -0.090568 0.059 Uiso 1 1 calc R . . . .
C12 C -1.2213(5) -0.4092(5) -0.23991(18) 0.051(3) Uani 1 1 d . . . . .
C7 C -0.9963(4) -0.4084(5) -0.04399(18) 0.047(2) Uani 1 1 d . . . . .
N5 N -0.7064(4) -0.2936(4) -0.250000 0.047(3) Uani 1 2 d S T P . .
C40 C -0.9578(5) -0.6154(5) -0.1770(2) 0.061(3) Uani 1 1 d . . . . .
H40 H -0.969439 -0.587538 -0.163886 0.073 Uiso 1 1 calc R . . . .
C46 C -0.9675(5) -0.3478(4) -0.24059(17) 0.049(3) Uani 1 1 d . . . . .
C34 C -1.1561(5) -0.5832(5) -0.06125(18) 0.049(2) Uani 1 1 d . . . . .
O3 O -0.8442(4) -0.2004(4) 0.12163(16) 0.074(2) Uani 1 1 d . U . . .
O15 O -1.1210(3) -0.4943(3) -0.08007(12) 0.0511(17) Uani 1 1 d . . . . .
C28 C -1.1039(5) -0.5594(5) -0.14285(17) 0.048(2) Uani 1 1 d . . . . .
O8 O -1.0236(4) -0.3875(3) -0.06407(13) 0.072(2) Uani 1 1 d . . . . .
O29 O -1.1602(4) -0.5199(5) -0.30483(19) 0.092(3) Uani 1 1 d . . . . .
O1 O -0.9250(3) -0.2534(3) 0.04069(12) 0.0545(18) Uani 1 1 d . . . . .
C26 C -1.0717(4) -0.6435(5) -0.11512(17) 0.048(3) Uani 1 1 d . . . . .
H26 H -1.037208 -0.624388 -0.111134 0.057 Uiso 1 1 calc R . . . .
C63 C -0.7541(6) -0.3071(6) -0.3204(2) 0.074(4) Uani 1 1 d . . . . .
O11 O -1.1383(4) -0.5361(4) -0.15948(17) 0.083(3) Uani 1 1 d . . . . .
N3 N -0.7720(5) -0.2494(5) 0.0894(2) 0.084(4) Uani 1 1 d . . . . .
O21 O -0.8731(3) -0.1979(3) -0.25449(18) 0.070(2) Uani 1 1 d . . . . .
C15 C -0.8707(7) -0.2523(5) 0.1322(2) 0.079(4) Uani 1 1 d . . . . .
C49 C -1.0018(5) -0.4023(5) -0.23524(19) 0.059(3) Uani 1 1 d . . . . .
C23 C -0.7053(6) -0.1708(7) 0.1283(3) 0.086(4) Uani 1 1 d . U . . .
H23 H -0.726161 -0.203714 0.133241 0.103 Uiso 1 1 calc R . . . .
C48 C -0.9304(5) -0.2579(5) -0.2246(2) 0.066(3) Uani 1 1 d . . . . .
H48 H -0.929142 -0.229489 -0.210615 0.080 Uiso 1 1 calc R . . . .
C8 C -0.8164(5) -0.1535(5) 0.0073(2) 0.059(3) Uani 1 1 d . . . . .
C45 C -0.9413(5) -0.3381(5) -0.26518(18) 0.062(3) Uani 1 1 d . . . . .
H45 H -0.944180 -0.365316 -0.279651 0.074 Uiso 1 1 calc R . . . .
O20 O -0.7099(4) -0.2900(4) -0.30412(13) 0.077(3) Uani 1 1 d . . . . .
C21 C -0.9024(6) -0.5543(6) -0.0836(3) 0.079(4) Uani 1 1 d . . . . .
N1 N -0.8612(4) -0.1891(4) 0.06949(16) 0.056(2) Uani 1 1 d . . . . .
C19 C -0.8484(5) -0.5788(6) -0.0954(3) 0.078(4) Uani 1 1 d . . . . .
C39 C -0.9826(5) -0.6164(4) -0.20221(17) 0.047(2) Uani 1 1 d . . . . .
C53 C -0.8988(5) -0.3961(5) -0.16031(17) 0.049(3) Uani 1 1 d . . . . .
C14 C -1.1686(5) -0.4434(5) -0.23152(19) 0.053(3) Uani 1 1 d . . . . .
C33 C -1.1469(6) -0.6318(6) -0.0473(2) 0.074(4) Uani 1 1 d . . . . .
H33 H -1.110156 -0.639096 -0.040090 0.089 Uiso 1 1 calc R . . . .
C10 C -0.7897(5) -0.1664(6) -0.01782(18) 0.066(3) Uani 1 1 d . . . . .
H10 H -0.802433 -0.197221 -0.028886 0.079 Uiso 1 1 calc R . . . .
C20 C -0.8287(6) -0.5608(6) -0.12120(19) 0.077(4) Uani 1 1 d . . . . .
H20 H -0.847146 -0.531159 -0.131025 0.093 Uiso 1 1 calc R . . . .
C43 C -0.9043(5) -0.2494(5) -0.2500(2) 0.053(3) Uani 1 1 d . . . . .
C2 C -0.9363(5) -0.3500(5) 0.0232(2) 0.061(3) Uani 1 1 d . . . . .
H2 H -0.921131 -0.364489 0.040044 0.073 Uiso 1 1 calc R . . . .
O9 O -1.1558(3) -0.4426(4) -0.20651(12) 0.066(2) Uani 1 1 d . . . . .
C44 C -0.9095(5) -0.2879(6) -0.2697(2) 0.067(3) Uani 1 1 d . . . . .
H44 H -0.891772 -0.281888 -0.287225 0.081 Uiso 1 1 calc R . . . .
N2 N -0.8109(5) -0.2755(5) 0.0383(2) 0.073(3) Uani 1 1 d . . . . .
C22 C -0.7287(5) -0.1302(5) 0.1097(2) 0.066(4) Uani 1 1 d . . . . .
C27 C -1.1113(5) -0.6180(5) -0.13239(17) 0.050(3) Uani 1 1 d . . . . .
C13 C -1.2516(5) -0.4240(5) -0.2648(2) 0.062(3) Uani 1 1 d . . . . .
H13 H -1.239967 -0.455524 -0.275638 0.075 Uiso 1 1 calc R . . . .
C24 C -0.6492(6) -0.1615(6) 0.1396(2) 0.071(3) Uani 1 1 d . U . . .
H24 H -0.632890 -0.188647 0.151786 0.086 Uiso 1 1 calc R . . . .
C30 C -1.1911(6) -0.6733(6) -0.0431(3) 0.075(4) Uani 1 1 d . . . . .
H30 H -1.182816 -0.708067 -0.034039 0.090 Uiso 1 1 calc R . . . .
C60 C -1.1574(7) -0.3421(6) -0.1058(2) 0.080(4) Uani 1 1 d . . . . .
C55 C -0.8302(6) -0.3262(6) -0.1767(2) 0.081(4) Uani 1 1 d . . . . .
H55 H -0.810838 -0.291406 -0.173905 0.097 Uiso 1 1 calc R . . . .
O28 O -1.1544(5) -0.5815(5) -0.2702(2) 0.100(3) Uani 1 1 d . . . . .
O18 O -1.0385(3) -0.5723(3) -0.23730(12) 0.063(2) Uani 1 1 d . . . . .
O27 O -1.1658(5) -0.4012(5) -0.1466(2) 0.103(3) Uani 1 1 d . U . . .
C9 C -0.7977(5) -0.1082(5) 0.0227(2) 0.064(3) Uani 1 1 d . . . . .
H9 H -0.817168 -0.098631 0.039350 0.077 Uiso 1 1 calc R . . . .
C35 C -1.1082(4) -0.5414(5) -0.06793(18) 0.045(2) Uani 1 1 d . . . . .
C47 C -0.9584(5) -0.3085(5) -0.2199(2) 0.066(3) Uani 1 1 d . . . . .
H47 H -0.971787 -0.316386 -0.201642 0.079 Uiso 1 1 calc R . . . .
C59 C -1.1333(6) -0.3872(6) -0.1253(3) 0.072(3) Uani 1 1 d . U . . .
C38 C -0.9663(6) -0.6608(5) -0.2209(3) 0.076(4) Uani 1 1 d . . . . .
H38 H -0.983843 -0.663485 -0.238616 0.091 Uiso 1 1 calc R . . . .
O5 O -0.7023(4) -0.2881(4) 0.0494(2) 0.091(3) Uani 1 1 d . . . . .
C54 C -0.8699(6) -0.3461(6) -0.1575(2) 0.076(4) Uani 1 1 d . . . . .
H54 H -0.877193 -0.323608 -0.141513 0.092 Uiso 1 1 calc R . . . .
C11 C -1.2445(5) -0.3666(5) -0.22368(19) 0.062(3) Uani 1 1 d . . . . .
H11 H -1.228520 -0.359767 -0.205853 0.074 Uiso 1 1 calc R . . . .
C50 C -0.8203(5) -0.3594(5) -0.2000(2) 0.054(3) Uani 1 1 d . . . . .
C6 C -0.9693(6) -0.2708(5) -0.0038(2) 0.070(4) Uani 1 1 d . . . . .
H6 H -0.973760 -0.231124 -0.006275 0.084 Uiso 1 1 calc R . . . .
C29 C -1.2420(6) -0.6629(6) -0.0516(3) 0.070(3) Uani 1 1 d . . . . .
C3 C -0.9540(6) -0.3873(5) 0.0014(2) 0.066(3) Uani 1 1 d . . . . .
H3 H -0.947353 -0.426800 0.003220 0.079 Uiso 1 1 calc R . . . .
C37 C -0.9245(7) -0.7007(7) -0.2133(3) 0.091(4) Uani 1 1 d . U . . .
H37 H -0.914449 -0.730844 -0.225427 0.109 Uiso 1 1 calc R . . . .
C18 C -0.8170(6) -0.6191(7) -0.0806(2) 0.090(5) Uani 1 1 d . . . . .
H18 H -0.828783 -0.629328 -0.062365 0.108 Uiso 1 1 calc R . . . .
C32 C -1.2110(7) -0.5729(7) -0.0708(3) 0.094(4) Uani 1 1 d . U . . .
H32 H -1.218452 -0.539217 -0.080953 0.113 Uiso 1 1 calc R . . . .
C41 C -0.9139(5) -0.6553(7) -0.1690(3) 0.085(5) Uani 1 1 d . . . . .
H41 H -0.896064 -0.653927 -0.151309 0.102 Uiso 1 1 calc R . . . .
C31 C -1.2554(9) -0.6111(8) -0.0657(3) 0.115(5) Uani 1 1 d . U . . .
H31 H -1.293078 -0.602761 -0.071319 0.138 Uiso 1 1 calc R . . . .
C57 C -1.2328(8) -0.5774(8) -0.2939(4) 0.116(5) Uani 1 1 d . U . . .
H57A H -1.257147 -0.547660 -0.301710 0.173 Uiso 1 1 calc GR . . . .
H57B H -1.247676 -0.589227 -0.275797 0.173 Uiso 1 1 calc GR . . . .
H57C H -1.232137 -0.609958 -0.306581 0.173 Uiso 1 1 calc GR . . . .
H65 H -0.779036 -0.321089 -0.373869 0.139 Uiso 1 1 d DR . . . .


_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
C65 C64 1.62(3) . ?
C65 C60 1.41(3) 4_434 ?
C65 H65 0.9359 . ?
C61 H61 0.9300 . ?
C61 C62 1.420(19) 2_355 ?
C61 C60 1.240(17) . ?
C64 H64 0.9300 . ?
C64 C63 1.36(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.266(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.323(14) . ?
C16 C18 1.383(17) 2_355 ?
C36 O6 1.418(17) . ?
C36 C37 1.306(18) 2_355 ?
C36 C41 1.338(19) 2_355 ?
C58 Eu3 2.999(14) . ?
C58 O29 1.212(18) . ?
C58 O28 1.290(17) . ?
C58 C57 1.25(2) . ?
C17 H17 0.9300 . ?
C17 C15 1.344(16) . ?
C17 C20 1.382(16) 2_355 ?
O6 P3 1.627(13) . ?
Eu1 Eu3 4.1220(7) 2_355 ?
Eu1 O13 2.391(8) . ?
Eu1 O26 2.426(6) . ?
Eu1 O7 2.668(6) . ?
Eu1 O12 2.420(6) . ?
Eu1 O16 2.669(6) . ?
Eu1 O25 2.607(7) . ?
Eu1 O24 2.576(5) . ?
Eu1 O15 2.543(6) . ?
Eu1 O8 2.459(7) . ?
Eu2 O17 2.403(7) . ?
Eu2 O23 2.349(6) . ?
Eu2 O26 2.604(6) . ?
Eu2 O12 2.681(6) . ?
Eu2 O24 2.487(7) . ?
Eu2 O11 2.556(8) . ?
Eu2 O9 2.375(6) . ?
Eu2 O27 2.634(10) . ?
Eu3 O10 2.380(7) . ?
Eu3 O7 2.575(7) 4_434 ?
Eu3 O16 2.436(6) 4_434 ?
Eu3 O14 2.369(8) . ?
Eu3 O22 2.386(7) . ?
Eu3 O29 2.615(9) . ?
Eu3 O28 2.605(9) . ?
Eu3 O18 2.316(7) . ?
P5 P5 2.680(4) 8_444 ?
P5 N4 1.532(11) . ?
P5 O19 1.595(7) . ?
P5 N5 1.570(7) . ?
P5 O20 1.581(8) . ?
P1 O2 1.565(7) . ?
P1 O1 1.592(7) . ?
P1 N1 1.556(9) . ?
P1 N2 1.625(12) . ?
P2 O4 1.600(8) . ?
P2 O3 1.537(8) . ?
P2 N3 1.524(14) . ?
P2 N1 1.567(8) . ?
P4 N4 1.578(10) 8_444 ?
P4 N4 1.578(10) . ?
P4 O21 1.605(8) . ?
P4 O21 1.605(8) 8_444 ?
O17 C42 1.211(10) . ?
O13 C21 1.219(15) . ?
P3 N3 1.596(13) . ?
P3 N2 1.546(10) . ?
P3 O5 1.572(11) . ?
C4 C5 1.388(15) . ?
C4 C7 1.480(12) . ?
C4 C3 1.296(14) . ?
O23 C49 1.240(11) . ?
O26 C59 1.152(14) . ?
C42 C39 1.459(13) . ?
C42 O18 1.258(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.361(13) . ?
C51 C50 1.362(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(13) . ?
O10 C14 1.214(11) . ?
C56 O25 1.243(11) . ?
C56 O24 1.283(12) . ?
C56 C53 1.452(13) . ?
O7 C7 1.252(12) . ?
O2 C8 1.418(12) . ?
O12 C28 1.263(11) . ?
O16 C35 1.272(12) . ?
O4 C22 1.397(13) . ?
C1 O1 1.417(11) . ?
C1 C2 1.342(15) . ?
C1 C6 1.353(13) . ?
O14 C21 1.245(14) 4_434 ?
O22 C49 1.244(12) . ?
O19 C50 1.370(11) 8_444 ?
C5 H5 0.9300 . ?
C5 C6 1.349(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.407(14) . ?
C25 C22 1.354(14) 7_455 ?
C12 C14 1.503(14) . ?
C12 C13 1.404(14) . ?
C12 C11 1.356(14) . ?
C7 O8 1.234(12) . ?
C40 H40 0.9300 . ?
C40 C39 1.320(13) . ?
C40 C41 1.421(16) . ?
C46 C49 1.509(14) . ?
C46 C45 1.326(12) . ?
C46 C47 1.350(13) . ?
C34 C33 1.317(15) . ?
C34 C35 1.502(14) . ?
C34 C32 1.366(18) . ?
O3 C15 1.435(13) . ?
O15 C35 1.265(12) . ?
C28 O11 1.238(12) . ?
C28 C27 1.451(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(14) . ?
C63 O20 1.337(13) . ?
O21 C43 1.405(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(18) . ?
C23 C24 1.417(18) . ?
C48 H48 0.9300 . ?
C48 C43 1.354(14) . ?
C48 C47 1.353(15) . ?
C8 C10 1.366(15) . ?
C8 C9 1.344(15) . ?
C45 H45 0.9300 . ?
C45 C44 1.389(14) . ?
C21 C19 1.479(15) . ?
C19 C20 1.363(15) . ?
C19 C18 1.371(17) . ?
C39 C38 1.403(14) . ?
C53 C54 1.342(15) . ?
C14 O9 1.214(10) . ?
C33 H33 0.9300 . ?
C33 C30 1.415(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(15) 5_544 ?
C20 H20 0.9300 . ?
C43 C44 1.292(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(14) . ?
C44 H44 0.9300 . ?
C27 C24 1.406(16) 7_455 ?
C13 H13 0.9300 . ?
C13 C9 1.352(15) 5_444 ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.267(17) . ?
C60 C59 1.494(17) . ?
C55 H55 0.9300 . ?
C55 C54 1.366(15) . ?
C55 C50 1.360(14) . ?
O27 C59 1.295(15) . ?
C9 H9 0.9300 . ?
C47 H47 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.381(19) . ?
O5 C29 1.405(14) 7_565 ?
C54 H54 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C29 C31 1.40(2) . ?
C3 H3 0.9300 . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.37(2) . ?
C41 H41 0.9300 . ?
C31 H31 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C64 C65 H65 72.0 . . ?
C60 C65 C64 111(2) 4_434 . ?
C60 C65 H65 95.1 4_434 . ?
C62 C61 H61 118.4 2_355 . ?
C60 C61 H61 118.4 . . ?
C60 C61 C62 123.2(16) . 2_355 ?
C65 C64 H64 122.6 . . ?
C63 C64 C65 114.8(18) . . ?
C63 C64 H64 122.6 . . ?
C61 C62 H62 119.4 4_434 . ?
C63 C62 C61 121.2(14) . 4_434 ?
C63 C62 H62 119.4 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C18 117.6(12) . 2_355 ?
C18 C16 H16 121.2 2_355 . ?
C37 C36 O6 119.8(14) 2_355 . ?
C37 C36 C41 125.0(15) 2_355 2_355 ?
C41 C36 O6 115.0(12) 2_355 . ?
O29 C58 Eu3 60.1(7) . . ?
O29 C58 O28 120.0(13) . . ?
O29 C58 C57 126.2(18) . . ?
O28 C58 Eu3 60.0(7) . . ?
C57 C58 Eu3 172.2(14) . . ?
C57 C58 O28 113.8(18) . . ?
C15 C17 H17 119.4 . . ?
C15 C17 C20 121.3(11) . 2_355 ?
C20 C17 H17 119.4 2_355 . ?
C36 O6 P3 126.5(11) . . ?
O13 Eu1 Eu3 63.7(2) . 2_355 ?
O13 Eu1 O26 148.5(2) . . ?
O13 Eu1 O7 79.5(3) . . ?
O13 Eu1 O12 86.3(3) . . ?
O13 Eu1 O16 79.3(3) . . ?
O13 Eu1 O25 78.6(3) . . ?
O13 Eu1 O24 79.6(3) . . ?
O13 Eu1 O15 127.0(3) . . ?
O13 Eu1 O8 121.6(3) . . ?
O26 Eu1 Eu3 146.45(15) . 2_355 ?
O26 Eu1 O7 129.0(2) . . ?
O26 Eu1 O16 121.2(2) . . ?
O26 Eu1 O25 87.1(3) . . ?
O26 Eu1 O24 69.9(2) . . ?
O26 Eu1 O15 71.8(2) . . ?
O26 Eu1 O8 80.6(2) . . ?
O7 Eu1 Eu3 37.38(15) . 2_355 ?
O7 Eu1 O16 67.02(18) . . ?
O12 Eu1 Eu3 110.79(14) . 2_355 ?
O12 Eu1 O26 74.4(2) . . ?
O12 Eu1 O7 148.1(2) . . ?
O12 Eu1 O16 82.44(17) . . ?
O12 Eu1 O25 114.71(19) . . ?
O12 Eu1 O24 64.85(19) . . ?
O12 Eu1 O15 74.4(2) . . ?
O12 Eu1 O8 152.1(3) . . ?
O16 Eu1 Eu3 34.28(13) . 2_355 ?
O25 Eu1 Eu3 117.37(17) . 2_355 ?
O25 Eu1 O7 90.4(2) . . ?
O25 Eu1 O16 150.9(2) . . ?
O24 Eu1 Eu3 143.29(15) . 2_355 ?
O24 Eu1 O7 138.1(2) . . ?
O24 Eu1 O16 141.9(2) . . ?
O24 Eu1 O25 50.1(2) . . ?
O15 Eu1 Eu3 77.80(15) . 2_355 ?
O15 Eu1 O7 91.7(2) . . ?
O15 Eu1 O16 50.0(2) . . ?
O15 Eu1 O25 154.2(3) . . ?
O15 Eu1 O24 129.6(2) . . ?
O8 Eu1 Eu3 83.74(16) . 2_355 ?
O8 Eu1 O7 49.7(2) . . ?
O8 Eu1 O16 100.5(2) . . ?
O8 Eu1 O25 75.5(3) . . ?
O8 Eu1 O24 117.5(2) . . ?
O8 Eu1 O15 86.3(3) . . ?
O17 Eu2 O26 137.0(2) . . ?
O17 Eu2 O12 71.1(2) . . ?
O17 Eu2 O24 83.0(2) . . ?
O17 Eu2 O11 70.8(3) . . ?
O17 Eu2 O27 147.0(3) . . ?
O23 Eu2 O17 77.0(3) . . ?
O23 Eu2 O26 127.9(2) . . ?
O23 Eu2 O12 135.3(3) . . ?
O23 Eu2 O24 83.6(2) . . ?
O23 Eu2 O11 142.5(3) . . ?
O23 Eu2 O9 84.6(3) . . ?
O23 Eu2 O27 128.9(3) . . ?
O26 Eu2 O12 67.36(19) . . ?
O26 Eu2 O27 48.0(3) . . ?
O24 Eu2 O26 68.5(2) . . ?
O24 Eu2 O12 62.4(2) . . ?
O24 Eu2 O11 110.3(2) . . ?
O24 Eu2 O27 116.2(3) . . ?
O11 Eu2 O26 89.3(3) . . ?
O11 Eu2 O12 48.2(2) . . ?
O11 Eu2 O27 77.2(3) . . ?
O9 Eu2 O17 92.7(3) . . ?
O9 Eu2 O26 120.9(2) . . ?
O9 Eu2 O12 126.6(3) . . ?
O9 Eu2 O24 168.1(2) . . ?
O9 Eu2 O11 78.4(3) . . ?
O9 Eu2 O27 72.9(3) . . ?
O27 Eu2 O12 93.4(3) . . ?
C58 Eu3 Eu1 110.3(3) . 4_434 ?
O10 Eu3 C58 67.8(3) . . ?
O10 Eu3 Eu1 135.28(18) . 4_434 ?
O10 Eu3 O7 151.4(3) . 4_434 ?
O10 Eu3 O16 97.2(2) . 4_434 ?
O10 Eu3 O22 80.1(3) . . ?
O10 Eu3 O29 71.0(3) . . ?
O10 Eu3 O28 69.9(3) . . ?
O7 Eu3 C58 138.4(3) 4_434 . ?
O7 Eu3 Eu1 38.98(14) 4_434 4_434 ?
O7 Eu3 O29 127.1(3) 4_434 . ?
O7 Eu3 O28 138.4(3) 4_434 . ?
O16 Eu3 C58 96.9(4) 4_434 . ?
O16 Eu3 Eu1 38.11(14) 4_434 4_434 ?
O16 Eu3 O7 72.0(2) 4_434 4_434 ?
O16 Eu3 O29 73.2(3) 4_434 . ?
O16 Eu3 O28 122.2(3) 4_434 . ?
O14 Eu3 C58 70.4(4) . . ?
O14 Eu3 Eu1 64.8(2) . 4_434 ?
O14 Eu3 O10 138.0(3) . . ?
O14 Eu3 O7 70.0(3) . 4_434 ?
O14 Eu3 O16 91.4(3) . 4_434 ?
O14 Eu3 O22 141.6(3) . . ?
O14 Eu3 O29 72.4(3) . . ?
O14 Eu3 O28 70.8(3) . . ?
O22 Eu3 C58 145.7(4) . . ?
O22 Eu3 Eu1 84.16(16) . 4_434 ?
O22 Eu3 O7 71.6(3) . 4_434 ?
O22 Eu3 O16 75.1(2) . 4_434 ?
O22 Eu3 O29 133.3(4) . . ?
O22 Eu3 O28 146.5(3) . . ?
O29 Eu3 C58 23.7(4) . . ?
O29 Eu3 Eu1 91.3(2) . 4_434 ?
O28 Eu3 C58 25.4(4) . . ?
O28 Eu3 Eu1 127.9(2) . 4_434 ?
O28 Eu3 O29 49.1(4) . . ?
O18 Eu3 C58 103.2(4) . . ?
O18 Eu3 Eu1 127.40(19) . 4_434 ?
O18 Eu3 O10 94.4(2) . . ?
O18 Eu3 O7 89.8(2) . 4_434 ?
O18 Eu3 O16 159.4(2) . 4_434 ?
O18 Eu3 O14 91.2(3) . . ?
O18 Eu3 O22 90.4(3) . . ?
O18 Eu3 O29 126.9(3) . . ?
O18 Eu3 O28 77.8(3) . . ?
N4 P5 P5 88.3(3) . 8_444 ?
N4 P5 O19 113.9(5) . . ?
N4 P5 N5 119.3(5) . . ?
N4 P5 O20 110.8(5) . . ?
O19 P5 P5 117.2(3) . 8_444 ?
N5 P5 P5 31.4(4) . 8_444 ?
N5 P5 O19 104.8(3) . . ?
N5 P5 O20 108.0(5) . . ?
O20 P5 P5 129.3(4) . 8_444 ?
O20 P5 O19 97.8(4) . . ?
O2 P1 O1 98.0(4) . . ?
O2 P1 N2 110.3(5) . . ?
O1 P1 N2 113.2(5) . . ?
N1 P1 O2 109.8(5) . . ?
N1 P1 O1 104.7(4) . . ?
N1 P1 N2 118.8(5) . . ?
O3 P2 O4 98.3(5) . . ?
O3 P2 N1 107.3(5) . . ?
N3 P2 O4 113.9(5) . . ?
N3 P2 O3 111.1(5) . . ?
N3 P2 N1 118.7(5) . . ?
N1 P2 O4 105.5(4) . . ?
N4 P4 N4 113.2(7) 8_444 . ?
N4 P4 O21 113.4(5) 8_444 8_444 ?
N4 P4 O21 110.5(4) 8_444 . ?
N4 P4 O21 113.4(5) . . ?
N4 P4 O21 110.5(4) . 8_444 ?
O21 P4 O21 94.6(6) 8_444 . ?
C42 O17 Eu2 168.1(6) . . ?
C21 O13 Eu1 139.4(8) . . ?
N3 P3 O6 110.4(6) . . ?
N2 P3 O6 112.0(6) . . ?
N2 P3 N3 114.1(6) . . ?
N2 P3 O5 111.6(6) . . ?
O5 P3 O6 94.9(6) . . ?
O5 P3 N3 112.3(5) . . ?
C5 C4 C7 121.8(9) . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 C7 119.6(10) . . ?
C49 O23 Eu2 161.3(7) . . ?
Eu1 O26 Eu2 100.4(2) . . ?
C59 O26 Eu1 152.8(8) . . ?
C59 O26 Eu2 97.0(7) . . ?
O17 C42 C39 121.7(7) . . ?
O17 C42 O18 120.3(8) . . ?
O18 C42 C39 118.0(8) . . ?
C52 C51 H51 119.1 . . ?
C52 C51 C50 121.7(9) . . ?
C50 C51 H51 119.2 . . ?
C51 C52 H52 120.8 . . ?
C51 C52 C53 118.4(9) . . ?
C53 C52 H52 120.8 . . ?
C14 O10 Eu3 163.8(7) . . ?
O25 C56 O24 120.5(9) . . ?
O25 C56 C53 119.0(10) . . ?
O24 C56 C53 120.5(9) . . ?
P5 N4 P4 122.9(6) . . ?
Eu3 O7 Eu1 103.6(2) 2_355 . ?
C7 O7 Eu1 89.3(5) . . ?
C7 O7 Eu3 151.2(6) . 2_355 ?
C8 O2 P1 119.8(6) . . ?
Eu1 O12 Eu2 98.4(2) . . ?
C28 O12 Eu1 148.8(6) . . ?
C28 O12 Eu2 92.5(5) . . ?
Eu3 O16 Eu1 107.6(2) 2_355 . ?
C35 O16 Eu1 91.1(5) . . ?
C35 O16 Eu3 139.9(5) . 2_355 ?
C56 O25 Eu1 93.9(6) . . ?
C22 O4 P2 123.5(8) . . ?
C2 C1 O1 120.3(8) . . ?
C2 C1 C6 121.8(9) . . ?
C6 C1 O1 117.5(10) . . ?
C21 O14 Eu3 134.7(10) 4_434 . ?
C49 O22 Eu3 148.7(7) . . ?
Eu2 O24 Eu1 99.6(2) . . ?
C56 O24 Eu1 94.4(5) . . ?
C56 O24 Eu2 142.7(7) . . ?
C50 O19 P5 126.9(6) 8_444 . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(11) . . ?
C6 C5 H5 119.0 . . ?
C26 C25 H25 119.6 . . ?
C22 C25 H25 119.6 7_455 . ?
C22 C25 C26 120.8(10) 7_455 . ?
C13 C12 C14 119.6(9) . . ?
C11 C12 C14 123.5(9) . . ?
C11 C12 C13 116.7(9) . . ?
O7 C7 C4 122.6(9) . . ?
O8 C7 C4 116.3(9) . . ?
O8 C7 O7 120.9(8) . . ?
P5 N5 P5 117.2(8) 8_444 . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(12) . . ?
C41 C40 H40 118.8 . . ?
C45 C46 C49 121.9(9) . . ?
C45 C46 C47 116.4(9) . . ?
C47 C46 C49 121.6(9) . . ?
C33 C34 C35 122.2(10) . . ?
C33 C34 C32 117.5(11) . . ?
C32 C34 C35 120.2(11) . . ?
C15 O3 P2 121.8(8) . . ?
C35 O15 Eu1 97.2(6) . . ?
O12 C28 C27 119.0(9) . . ?
O11 C28 O12 118.0(10) . . ?
O11 C28 C27 123.0(9) . . ?
C7 O8 Eu1 99.8(6) . . ?
C58 O29 Eu3 96.2(8) . . ?
C1 O1 P1 122.0(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(9) . . ?
C27 C26 H26 119.4 . . ?
C62 C63 C64 122.5(14) . . ?
C62 C63 O20 123.9(12) . . ?
O20 C63 C64 113.2(12) . . ?
C28 O11 Eu2 99.2(6) . . ?
P2 N3 P3 125.3(6) . . ?
C43 O21 P4 120.9(7) . . ?
C16 C15 C17 122.0(11) . . ?
C16 C15 O3 115.7(11) . . ?
C17 C15 O3 122.1(10) . . ?
O23 C49 O22 123.3(10) . . ?
O23 C49 C46 118.3(9) . . ?
O22 C49 C46 118.3(8) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(13) . . ?
C24 C23 H23 120.4 . . ?
C43 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C43 119.0(10) . . ?
C10 C8 O2 117.6(10) . . ?
C9 C8 O2 122.8(10) . . ?
C9 C8 C10 119.5(10) . . ?
C46 C45 H45 119.4 . . ?
C46 C45 C44 121.2(10) . . ?
C44 C45 H45 119.4 . . ?
C63 O20 P5 125.5(9) . . ?
O13 C21 O14 124.1(11) . 2_355 ?
O13 C21 C19 119.7(11) . . ?
O14 C21 C19 116.2(13) 2_355 . ?
P1 N1 P2 119.8(7) . . ?
C20 C19 C21 120.0(12) . . ?
C20 C19 C18 118.9(10) . . ?
C18 C19 C21 121.1(11) . . ?
C40 C39 C42 122.7(9) . . ?
C40 C39 C38 117.4(11) . . ?
C38 C39 C42 119.8(9) . . ?
C52 C53 C56 118.4(9) . . ?
C54 C53 C52 118.2(8) . . ?
C54 C53 C56 123.3(9) . . ?
O10 C14 C12 118.8(8) . . ?
O10 C14 O9 124.6(10) . . ?
O9 C14 C12 116.3(9) . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C30 122.1(12) . . ?
C30 C33 H33 119.0 . . ?
C8 C10 H10 120.6 . . ?
C11 C10 C8 118.7(10) 5_544 . ?
C11 C10 H10 120.6 5_544 . ?
C17 C20 H20 121.0 4_434 . ?
C19 C20 C17 118.0(11) . 4_434 ?
C19 C20 H20 121.0 . . ?
C48 C43 O21 119.0(10) . . ?
C44 C43 O21 121.5(10) . . ?
C44 C43 C48 119.5(10) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(9) . . ?
C3 C2 H2 120.8 . . ?
C14 O9 Eu2 144.4(7) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 C45 120.9(10) . . ?
C43 C44 H44 119.5 . . ?
P3 N2 P1 122.6(7) . . ?
C25 C22 O4 116.6(10) 7_565 . ?
C25 C22 C23 119.9(11) 7_565 . ?
C23 C22 O4 123.5(10) . . ?
C26 C27 C28 122.0(9) . . ?
C26 C27 C24 118.5(10) . 7_455 ?
C24 C27 C28 119.5(10) 7_455 . ?
C12 C13 H13 120.3 . . ?
C9 C13 C12 119.3(10) 5_444 . ?
C9 C13 H13 120.3 5_444 . ?
C23 C24 H24 119.9 . . ?
C27 C24 C23 120.2(12) 7_565 . ?
C27 C24 H24 119.9 7_565 . ?
C33 C30 H30 120.1 . . ?
C29 C30 C33 119.8(12) . . ?
C29 C30 H30 120.1 . . ?
C65 C60 C59 116.9(15) 2_355 . ?
C61 C60 C65 121.9(17) . 2_355 ?
C61 C60 C59 121.0(13) . . ?
C54 C55 H55 121.4 . . ?
C50 C55 H55 121.4 . . ?
C50 C55 C54 117.3(11) . . ?
C58 O28 Eu3 94.6(9) . . ?
C42 O18 Eu3 143.5(6) . . ?
C59 O27 Eu2 91.8(8) . . ?
C8 C9 C13 122.1(10) . 5_544 ?
C8 C9 H9 118.9 . . ?
C13 C9 H9 118.9 5_544 . ?
O16 C35 C34 120.7(9) . . ?
O15 C35 O16 120.6(8) . . ?
O15 C35 C34 118.4(9) . . ?
C46 C47 C48 122.5(10) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
O26 C59 C60 123.7(12) . . ?
O26 C59 O27 120.7(12) . . ?
O27 C59 C60 115.6(12) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 120.9(12) . . ?
C37 C38 H38 119.5 . . ?
C29 O5 P3 125.6(9) 7_565 . ?
C53 C54 C55 124.0(10) . . ?
C53 C54 H54 118.0 . . ?
C55 C54 H54 118.0 . . ?
C12 C11 H11 118.4 . . ?
C10 C11 C12 123.2(9) 5_444 . ?
C10 C11 H11 118.4 5_444 . ?
C51 C50 O19 116.4(9) . 8_444 ?
C55 C50 C51 120.4(9) . . ?
C55 C50 O19 123.3(9) . 8_444 ?
C1 C6 H6 121.2 . . ?
C5 C6 C1 117.5(11) . . ?
C5 C6 H6 121.2 . . ?
C30 C29 O5 123.8(13) . 7_455 ?
C30 C29 C31 121.1(13) . . ?
C31 C29 O5 115.0(13) . 7_455 ?
C4 C3 C2 121.2(10) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C36 C37 C38 118.0(15) 4_434 . ?
C36 C37 H37 121.0 4_434 . ?
C38 C37 H37 121.0 . . ?
C16 C18 H18 119.0 4_434 . ?
C19 C18 C16 121.9(10) . 4_434 ?
C19 C18 H18 119.0 . . ?
C34 C32 H32 119.2 . . ?
C34 C32 C31 121.6(16) . . ?
C31 C32 H32 119.2 . . ?
C36 C41 C40 116.0(12) 4_434 . ?
C36 C41 H41 122.0 4_434 . ?
C40 C41 H41 122.0 . . ?
C29 C31 H31 121.1 . . ?
C32 C31 C29 117.8(17) . . ?
C32 C31 H31 121.1 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C65 C64 C63 C62 18(3) . . . . ?
C65 C64 C63 O20 -168.9(17) . . . . ?
C65 C60 C59 O26 160.4(19) 2_355 . . . ?
C65 C60 C59 O27 -18(2) 2_355 . . . ?
C61 C62 C63 C64 -8(3) 4_434 . . . ?
C61 C62 C63 O20 180.0(14) 4_434 . . . ?
C61 C60 C59 O26 -25(2) . . . . ?
C61 C60 C59 O27 156.4(16) . . . . ?
C64 C63 O20 P5 120.7(14) . . . . ?
C62 C61 C60 C65 -13(3) 2_355 . . 2_355 ?
C62 C61 C60 C59 172.5(15) 2_355 . . . ?
C62 C63 O20 P5 -66(2) . . . . ?
C36 O6 P3 N3 118.9(12) . . . . ?
C36 O6 P3 N2 -9.4(15) . . . . ?
C36 O6 P3 O5 -125.0(12) . . . . ?
O6 P3 N3 P2 -133.6(8) . . . . ?
O6 P3 N2 P1 124.8(8) . . . . ?
O6 P3 O5 C29 -144.1(11) . . . 7_565 ?
Eu1 O13 C21 O14 14(3) . . . 2_355 ?
Eu1 O13 C21 C19 -162.9(10) . . . . ?
Eu1 O26 C59 C60 69(3) . . . . ?
Eu1 O26 C59 O27 -113.0(17) . . . . ?
Eu1 O7 C7 C4 -169.0(8) . . . . ?
Eu1 O7 C7 O8 5.4(10) . . . . ?
Eu1 O12 C28 O11 96.9(12) . . . . ?
Eu1 O12 C28 C27 -80.9(16) . . . . ?
Eu1 O16 C35 C34 162.7(8) . . . . ?
Eu1 O16 C35 O15 -10.8(8) . . . . ?
Eu1 O15 C35 O16 11.5(9) . . . . ?
Eu1 O15 C35 C34 -162.2(7) . . . . ?
Eu2 O17 C42 C39 167(3) . . . . ?
Eu2 O17 C42 O18 -11(4) . . . . ?
Eu2 O23 C49 O22 -8(4) . . . . ?
Eu2 O23 C49 C46 167(2) . . . . ?
Eu2 O26 C59 C60 -161.8(12) . . . . ?
Eu2 O26 C59 O27 16.5(14) . . . . ?
Eu2 O12 C28 O11 -14.0(10) . . . . ?
Eu2 O12 C28 C27 168.1(8) . . . . ?
Eu2 O27 C59 O26 -16.2(14) . . . . ?
Eu2 O27 C59 C60 162.3(10) . . . . ?
Eu3 O10 C14 C12 171(2) . . . . ?
Eu3 O10 C14 O9 -3(4) . . . . ?
Eu3 O7 C7 C4 73.2(17) 2_355 . . . ?
Eu3 O7 C7 O8 -112.4(13) 2_355 . . . ?
Eu3 O16 C35 C34 -77.8(12) 2_355 . . . ?
Eu3 O16 C35 O15 108.7(9) 2_355 . . . ?
Eu3 O22 C49 O23 13(3) . . . . ?
Eu3 O22 C49 C46 -163.2(11) . . . . ?
P5 P5 N4 P4 16.7(6) 8_444 . . . ?
P5 P5 O19 C50 -153.8(8) 8_444 . . 8_444 ?
P5 P5 O20 C63 77.6(10) 8_444 . . . ?
P1 O2 C8 C10 114.6(10) . . . . ?
P1 O2 C8 C9 -68.4(14) . . . . ?
P2 O4 C22 C25 158.8(8) . . . 7_565 ?
P2 O4 C22 C23 -18.4(16) . . . . ?
P2 O3 C15 C16 127.6(13) . . . . ?
P2 O3 C15 C17 -57.3(18) . . . . ?
P4 O21 C43 C48 96.2(12) . . . . ?
P4 O21 C43 C44 -85.3(13) . . . . ?
O17 C42 C39 C40 -6.3(16) . . . . ?
O17 C42 C39 C38 178.1(11) . . . . ?
O17 C42 O18 Eu3 31.4(17) . . . . ?
O13 C21 C19 C20 22(2) . . . . ?
O13 C21 C19 C18 -158.6(15) . . . . ?
C4 C5 C6 C1 -6.0(19) . . . . ?
C4 C7 O8 Eu1 168.8(7) . . . . ?
C42 C39 C38 C37 173.8(12) . . . . ?
C51 C52 C53 C56 179.6(11) . . . . ?
C51 C52 C53 C54 2.6(17) . . . . ?
C52 C51 C50 O19 -178.0(11) . . . 8_444 ?
C52 C51 C50 C55 2.5(19) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
O10 C14 O9 Eu2 23(2) . . . . ?
C56 C53 C54 C55 -178.1(13) . . . . ?
N4 P5 O19 C50 -52.8(10) . . . 8_444 ?
N4 P5 N5 P5 -10.5(4) . . . 8_444 ?
N4 P5 O20 C63 -28.1(11) . . . . ?
N4 P4 N4 P5 -11.1(4) 8_444 . . . ?
N4 P4 O21 C43 87.3(9) . . . . ?
N4 P4 O21 C43 -41.1(10) 8_444 . . . ?
O7 C7 O8 Eu1 -5.9(11) . . . . ?
O2 P1 O1 C1 69.6(8) . . . . ?
O2 P1 N1 P2 -129.0(6) . . . . ?
O2 P1 N2 P3 132.9(7) . . . . ?
O2 C8 C10 C11 178.0(11) . . . 5_544 ?
O2 C8 C9 C13 -179.8(11) . . . 5_544 ?
O12 C28 O11 Eu2 14.8(10) . . . . ?
O12 C28 C27 C26 -5.1(14) . . . . ?
O12 C28 C27 C24 173.1(9) . . . 7_455 ?
O25 C56 O24 Eu1 -10.9(12) . . . . ?
O25 C56 O24 Eu2 101.2(11) . . . . ?
O25 C56 C53 C52 156.9(11) . . . . ?
O25 C56 C53 C54 -26.1(18) . . . . ?
O4 P2 O3 C15 -167.7(9) . . . . ?
O4 P2 N3 P3 -114.5(7) . . . . ?
O4 P2 N1 P1 122.6(6) . . . . ?
C1 C2 C3 C4 -5.6(19) . . . . ?
O14 C21 C19 C20 -154.8(14) 2_355 . . . ?
O14 C21 C19 C18 24(2) 2_355 . . . ?
O24 C56 O25 Eu1 10.8(12) . . . . ?
O24 C56 C53 C52 -25.1(16) . . . . ?
O24 C56 C53 C54 151.8(12) . . . . ?
O19 P5 N4 P4 -102.4(6) . . . . ?
O19 P5 N5 P5 118.3(4) . . . 8_444 ?
O19 P5 O20 C63 -147.4(10) . . . . ?
C5 C4 C7 O7 170.5(10) . . . . ?
C5 C4 C7 O8 -4.1(15) . . . . ?
C5 C4 C3 C2 -1.6(18) . . . . ?
C25 C26 C27 C28 174.4(8) . . . . ?
C25 C26 C27 C24 -3.9(14) . . . 7_455 ?
C12 C14 O9 Eu2 -150.3(10) . . . . ?
C7 C4 C5 C6 -172.7(11) . . . . ?
C7 C4 C3 C2 178.7(10) . . . . ?
N5 P5 N4 P4 22.1(8) . . . . ?
N5 P5 O19 C50 175.2(9) . . . 8_444 ?
N5 P5 O20 C63 104.2(10) . . . . ?
C40 C39 C38 C37 -1.9(19) . . . . ?
C46 C45 C44 C43 1(2) . . . . ?
C34 C33 C30 C29 -3(2) . . . . ?
C34 C32 C31 C29 -3(2) . . . . ?
O3 P2 O4 C22 84.6(9) . . . . ?
O3 P2 N3 P3 135.6(7) . . . . ?
O3 P2 N1 P1 -133.3(6) . . . . ?
O29 C58 O28 Eu3 3.0(15) . . . . ?
O1 P1 O2 C8 179.9(8) . . . . ?
O1 P1 N1 P2 126.7(6) . . . . ?
O1 P1 N2 P3 -118.4(7) . . . . ?
O1 C1 C2 C3 179.4(10) . . . . ?
O1 C1 C6 C5 -173.9(10) . . . . ?
O11 C28 C27 C26 177.1(10) . . . . ?
O11 C28 C27 C24 -4.6(15) . . . 7_455 ?
N3 P2 O4 C22 -33.0(10) . . . . ?
N3 P2 O3 C15 -48.1(11) . . . . ?
N3 P2 N1 P1 -6.5(8) . . . . ?
N3 P3 N2 P1 -1.5(9) . . . . ?
N3 P3 O5 C29 -29.7(13) . . . 7_565 ?
O21 P4 N4 P5 -138.0(6) . . . . ?
O21 P4 N4 P5 117.3(7) 8_444 . . . ?
O21 P4 O21 C43 -158.1(10) 8_444 . . . ?
O21 C43 C44 C45 -178.8(11) . . . . ?
C49 C46 C45 C44 -179.6(12) . . . . ?
C49 C46 C47 C48 -176.4(12) . . . . ?
C48 C43 C44 C45 0(2) . . . . ?
C45 C46 C49 O23 176.0(12) . . . . ?
C45 C46 C49 O22 -8.0(18) . . . . ?
C45 C46 C47 C48 8.4(19) . . . . ?
O20 P5 N4 P4 148.5(6) . . . . ?
O20 P5 O19 C50 64.1(10) . . . 8_444 ?
O20 P5 N5 P5 -138.2(4) . . . 8_444 ?
C21 C19 C20 C17 -175.3(14) . . . 4_434 ?
C21 C19 C18 C16 176.0(15) . . . 4_434 ?
N1 P1 O2 C8 71.1(9) . . . . ?
N1 P1 O1 C1 -177.4(8) . . . . ?
N1 P1 N2 P3 4.9(10) . . . . ?
N1 P2 O4 C22 -164.8(8) . . . . ?
N1 P2 O3 C15 83.1(10) . . . . ?
N1 P2 N3 P3 10.6(9) . . . . ?
C39 C42 O18 Eu3 -146.6(9) . . . . ?
C39 C40 C41 C36 -1.1(18) . . . 4_434 ?
C39 C38 C37 C36 -2(2) . . . 4_434 ?
C53 C56 O25 Eu1 -171.2(10) . . . . ?
C53 C56 O24 Eu1 171.1(10) . . . . ?
C53 C56 O24 Eu2 -76.8(15) . . . . ?
C14 C12 C13 C9 -177.8(11) . . . 5_444 ?
C14 C12 C11 C10 175.8(12) . . . 5_444 ?
C33 C34 C35 O16 9.9(15) . . . . ?
C33 C34 C35 O15 -176.4(10) . . . . ?
C33 C34 C32 C31 1(2) . . . . ?
C33 C30 C29 O5 177.3(12) . . . 7_455 ?
C33 C30 C29 C31 1(2) . . . . ?
C10 C8 C9 C13 -2.9(19) . . . 5_544 ?
C20 C17 C15 C16 -2(2) 2_355 . . . ?
C20 C17 C15 O3 -176.6(13) 2_355 . . . ?
C20 C19 C18 C16 -5(2) . . . 4_434 ?
C43 C48 C47 C46 -8(2) . . . . ?
C2 C1 O1 P1 91.2(11) . . . . ?
C2 C1 C6 C5 -1.6(19) . . . . ?
N2 P1 O2 C8 -61.6(9) . . . . ?
N2 P1 O1 C1 -46.6(9) . . . . ?
N2 P1 N1 P2 -0.8(8) . . . . ?
N2 P3 N3 P2 -6.4(9) . . . . ?
N2 P3 O5 C29 99.9(11) . . . 7_565 ?
C22 C25 C26 C27 3.5(15) 7_455 . . . ?
C22 C23 C24 C27 0.9(19) . . . 7_565 ?
C27 C28 O11 Eu2 -167.4(8) . . . . ?
C13 C12 C14 O10 29.6(16) . . . . ?
C13 C12 C14 O9 -156.3(11) . . . . ?
C13 C12 C11 C10 -9.0(19) . . . 5_444 ?
C24 C23 C22 O4 175.7(11) . . . . ?
C24 C23 C22 C25 -1.4(19) . . . 7_565 ?
C30 C29 C31 C32 2(2) . . . . ?
C60 C65 C64 C63 -24(3) 4_434 . . . ?
O28 C58 O29 Eu3 -3.0(15) . . . . ?
O18 C42 C39 C40 171.5(10) . . . . ?
O18 C42 C39 C38 -4.0(15) . . . . ?
C9 C8 C10 C11 0.9(19) . . . 5_544 ?
C35 C34 C33 C30 -174.7(11) . . . . ?
C35 C34 C32 C31 178.2(13) . . . . ?
C47 C46 C49 O23 1.0(18) . . . . ?
C47 C46 C49 O22 177.0(12) . . . . ?
C47 C46 C45 C44 -4.3(19) . . . . ?
C47 C48 C43 O21 -177.3(11) . . . . ?
C47 C48 C43 C44 4.2(19) . . . . ?
O5 P3 N3 P2 121.8(8) . . . . ?
O5 P3 N2 P1 -130.2(7) . . . . ?
O5 C29 C31 C32 -174.4(13) 7_455 . . . ?
C54 C55 C50 C51 -1(2) . . . . ?
C54 C55 C50 O19 179.6(12) . . . 8_444 ?
C11 C12 C14 O10 -155.2(12) . . . . ?
C11 C12 C14 O9 18.8(17) . . . . ?
C11 C12 C13 C9 6.8(17) . . . 5_444 ?
C50 C51 C52 C53 -3.2(18) . . . . ?
C50 C55 C54 C53 0(2) . . . . ?
C6 C1 O1 P1 -96.4(11) . . . . ?
C6 C1 C2 C3 7.3(18) . . . . ?
C3 C4 C5 C6 7.6(18) . . . . ?
C3 C4 C7 O7 -9.8(15) . . . . ?
C3 C4 C7 O8 175.6(11) . . . . ?
C37 C36 O6 P3 82.8(18) 2_355 . . . ?
C18 C16 C15 C17 3(3) 2_355 . . . ?
C18 C16 C15 O3 177.8(14) 2_355 . . . ?
C18 C19 C20 C17 6(2) . . . 4_434 ?
C32 C34 C33 C30 2.2(19) . . . . ?
C32 C34 C35 O16 -166.9(10) . . . . ?
C32 C34 C35 O15 6.7(15) . . . . ?
C41 C36 O6 P3 -101.7(14) 2_355 . . . ?
C41 C40 C39 C42 -172.3(10) . . . . ?
C41 C40 C39 C38 3.4(17) . . . . ?
C57 C58 O29 Eu3 174.5(16) . . . . ?
C57 C58 O28 Eu3 -174.8(13) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.010 -0.002 14496 2170 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2099120'
loop_
_audit_author_name
_audit_author_address
'Meng Wang'
;Liaoning Normal University
China
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H39 N4.5 O29 P4.5 Sm3'
_chemical_formula_sum            'C65 H39 N4.50 O29 P4.50 Sm3'
_chemical_formula_weight         1937.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   23.0966(8)
_cell_length_b                   23.0966(8)
_cell_length_c                   47.2483(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25204.7(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    297.54
_cell_measurement_theta_max      24.539
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            115694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      297.54
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                17677
_reflns_number_total             23323
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 6416 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.071(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         23323
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.021
_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)+(0.0727P)²+2.0668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-H65
 0.93 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C23) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C61)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C61(H61), C64(H64), C62(H62), C16(H16), C17(H17), C51(H51), C52(H52), C5(H5),
 C25(H25), C40(H40), C26(H26), C23(H23), C48(H48), C45(H45), C33(H33), C10(H10),
  C20(H20), C2(H2), C44(H44), C13(H13), C24(H24), C30(H30), C55(H55), C9(H9),
 C47(H47), C38(H38), C54(H54), C11(H11), C6(H6), C3(H3), C37(H37), C18(H18),
 C32(H32), C41(H41), C31(H31)
4.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C65 C -0.8084(15) -0.2978(14) -0.3671(7) 0.201(10) Uani 1 1 d D U . . .
C61 C -1.1410(7) -0.3385(8) -0.0809(3) 0.107(5) Uani 1 1 d . U . . .
H61 H -1.116755 -0.367267 -0.073879 0.129 Uiso 1 1 calc R . . . .
C64 C -0.7509(9) -0.2874(9) -0.3474(4) 0.132(6) Uani 1 1 d . U . . .
H64 H -0.717939 -0.269092 -0.354354 0.158 Uiso 1 1 calc R . . . .
C62 C -0.7925(6) -0.3425(7) -0.3123(3) 0.090(4) Uani 1 1 d . U . . .
H62 H -0.790918 -0.357863 -0.294118 0.108 Uiso 1 1 calc R . . . .
C16 C -0.8549(6) -0.2686(6) 0.1583(2) 0.089(5) Uani 1 1 d . . . . .
H16 H -0.827419 -0.247886 0.168463 0.107 Uiso 1 1 calc R . . . .
C36 C -0.8050(6) -0.3996(6) 0.0612(3) 0.079(4) Uani 1 1 d . U . . .
C58 C -1.1821(6) -0.5581(8) -0.2908(3) 0.085(4) Uani 1 1 d . . . . .
C17 C -0.9116(6) -0.2807(6) 0.1176(3) 0.077(3) Uani 1 1 d . U . . .
H17 H -0.922069 -0.267621 0.099679 0.093 Uiso 1 1 calc R . . . .
O6 O -0.7646(6) -0.3566(6) 0.0700(2) 0.131(4) Uani 1 1 d . U . . .
Sm1 Sm -1.01977(2) -0.46933(2) -0.09743(2) 0.04681(14) Uani 1 1 d . . . . .
Sm2 Sm -1.07782(2) -0.44821(2) -0.17378(2) 0.04840(15) Uani 1 1 d . . . . .
Sm3 Sm -1.06456(2) -0.51409(2) -0.27526(2) 0.04996(15) Uani 1 1 d . . . . .
P5 P -0.71524(13) -0.25246(13) -0.27619(5) 0.0535(7) Uani 1 1 d . . . . .
P1 P -0.86131(13) -0.22711(14) 0.04224(5) 0.0576(8) Uani 1 1 d . . . . .
P2 P -0.81355(16) -0.19854(16) 0.09266(6) 0.0707(10) Uani 1 1 d . . . . .
P4 P -0.80432(15) -0.19568(15) -0.250000 0.0609(11) Uani 1 2 d S T P . .
O17 O -1.0386(3) -0.5333(3) -0.19600(13) 0.068(2) Uani 1 1 d . . . . .
O13 O -0.9379(4) -0.5328(4) -0.09929(18) 0.091(3) Uani 1 1 d . . . . .
P3 P -0.76573(17) -0.28853(16) 0.06160(9) 0.0872(12) Uani 1 1 d . . . . .
C4 C -0.9794(4) -0.3677(4) -0.02121(16) 0.044(2) Uani 1 1 d . . . . .
O23 O -1.0224(4) -0.4102(4) -0.21127(12) 0.080(3) Uani 1 1 d . . . . .
O26 O -1.0883(3) -0.4080(3) -0.12239(11) 0.0570(19) Uani 1 1 d . . . . .
C42 C -1.0224(4) -0.5714(4) -0.21174(15) 0.039(2) Uani 1 1 d . . . . .
C51 C -0.8482(4) -0.4110(4) -0.2032(2) 0.057(3) Uani 1 1 d . . . . .
H51 H -0.839545 -0.433971 -0.218861 0.068 Uiso 1 1 calc R . . . .
C52 C -0.8885(5) -0.4296(5) -0.18438(18) 0.054(3) Uani 1 1 d . . . . .
H52 H -0.908863 -0.463750 -0.187446 0.065 Uiso 1 1 calc R . . . .
O10 O -1.1395(3) -0.4654(4) -0.24989(13) 0.069(2) Uani 1 1 d . . . . .
C56 C -0.9421(5) -0.4156(5) -0.14025(19) 0.059(3) Uani 1 1 d . . . . .
N4 N -0.7692(4) -0.2136(4) -0.27728(17) 0.065(3) Uani 1 1 d . . . . .
O7 O -0.9805(3) -0.4602(3) -0.04436(13) 0.0577(17) Uani 1 1 d . . . . .
O2 O -0.8648(3) -0.1876(3) 0.01528(12) 0.058(2) Uani 1 1 d . . . . .
O12 O -1.0617(3) -0.5298(3) -0.13405(10) 0.0474(16) Uani 1 1 d . . . . .
O16 O -1.0554(3) -0.5553(3) -0.06387(10) 0.0466(16) Uani 1 1 d . . . . .
O25 O -0.9393(3) -0.3989(4) -0.11524(13) 0.076(2) Uani 1 1 d . . . . .
O4 O -0.7820(3) -0.1372(3) 0.09609(13) 0.071(2) Uani 1 1 d . . . . .
C1 C -0.9416(4) -0.2929(5) 0.01921(17) 0.052(3) Uani 1 1 d . . . . .
O14 O -1.0552(4) -0.5928(4) -0.30741(19) 0.101(3) Uani 1 1 d . . . . .
O22 O -1.0111(4) -0.4353(3) -0.25557(13) 0.080(3) Uani 1 1 d . . . . .
O24 O -0.9835(3) -0.4486(3) -0.14821(10) 0.0482(16) Uani 1 1 d . . . . .
O19 O -0.6555(3) -0.2183(3) -0.27909(12) 0.066(2) Uani 1 1 d . . . . .
C5 C -0.9900(5) -0.3091(5) -0.0233(2) 0.069(3) Uani 1 1 d . U . . .
H5 H -1.012033 -0.295272 -0.038362 0.083 Uiso 1 1 calc R . . . .
C25 C -1.0817(5) -0.6985(5) -0.10321(16) 0.050(3) Uani 1 1 d . . . . .
H25 H -1.054793 -0.714232 -0.090726 0.060 Uiso 1 1 calc R . . . .
C12 C -1.2212(4) -0.4092(5) -0.23986(17) 0.053(3) Uani 1 1 d . . . . .
C7 C -0.9964(4) -0.4084(5) -0.04400(17) 0.048(2) Uani 1 1 d . . . . .
N5 N -0.7062(4) -0.2938(4) -0.250000 0.049(3) Uani 1 2 d S T P . .
C40 C -0.9578(5) -0.6153(5) -0.1771(2) 0.063(3) Uani 1 1 d . . . . .
H40 H -0.969309 -0.587238 -0.164173 0.076 Uiso 1 1 calc R . . . .
C46 C -0.9675(4) -0.3478(4) -0.24082(17) 0.051(3) Uani 1 1 d . . . . .
C34 C -1.1562(5) -0.5830(5) -0.06114(18) 0.051(2) Uani 1 1 d . . . . .
O3 O -0.8441(4) -0.2002(4) 0.12159(16) 0.077(2) Uani 1 1 d . U . . .
O15 O -1.1210(3) -0.4941(3) -0.08008(12) 0.0527(17) Uani 1 1 d . . . . .
C28 C -1.1039(4) -0.5595(5) -0.14279(17) 0.050(2) Uani 1 1 d . . . . .
O8 O -1.0236(4) -0.3876(3) -0.06401(13) 0.074(2) Uani 1 1 d . . . . .
O29 O -1.1600(4) -0.5199(5) -0.3051(2) 0.095(3) Uani 1 1 d . . . . .
O1 O -0.9250(3) -0.2534(3) 0.04084(12) 0.0562(18) Uani 1 1 d . . . . .
C26 C -1.0716(4) -0.6437(4) -0.11509(17) 0.049(3) Uani 1 1 d . . . . .
H26 H -1.037121 -0.624472 -0.111101 0.059 Uiso 1 1 calc R . . . .
C63 C -0.7540(6) -0.3070(6) -0.3203(2) 0.075(4) Uani 1 1 d . . . . .
O11 O -1.1384(4) -0.5361(4) -0.15943(17) 0.086(3) Uani 1 1 d . . . . .
N3 N -0.7719(5) -0.2495(5) 0.0892(2) 0.086(4) Uani 1 1 d . . . . .
O21 O -0.8731(3) -0.1978(3) -0.25456(17) 0.071(2) Uani 1 1 d . . . . .
C15 C -0.8703(7) -0.2525(5) 0.1324(2) 0.082(4) Uani 1 1 d . . . . .
C49 C -1.0021(5) -0.4025(5) -0.23544(19) 0.060(3) Uani 1 1 d . . . . .
C23 C -0.7051(6) -0.1703(7) 0.1281(3) 0.088(4) Uani 1 1 d . U . . .
H23 H -0.726019 -0.203205 0.133082 0.105 Uiso 1 1 calc R . . . .
C48 C -0.9303(5) -0.2576(5) -0.2249(2) 0.069(3) Uani 1 1 d . . . . .
H48 H -0.929084 -0.228985 -0.211100 0.082 Uiso 1 1 calc R . . . .
C8 C -0.8163(5) -0.1534(5) 0.0071(2) 0.061(3) Uani 1 1 d . . . . .
C45 C -0.9415(5) -0.3379(5) -0.26527(18) 0.063(3) Uani 1 1 d . . . . .
H45 H -0.944556 -0.365082 -0.279724 0.076 Uiso 1 1 calc R . . . .
O20 O -0.7098(4) -0.2900(4) -0.30409(13) 0.078(3) Uani 1 1 d . . . . .
C21 C -0.9022(6) -0.5548(6) -0.0833(3) 0.081(4) Uani 1 1 d . . . . .
N1 N -0.8613(4) -0.1890(4) 0.06953(16) 0.058(2) Uani 1 1 d . . . . .
C19 C -0.8484(5) -0.5793(6) -0.0952(3) 0.080(4) Uani 1 1 d . . . . .
C39 C -0.9825(5) -0.6164(4) -0.20222(17) 0.048(2) Uani 1 1 d . . . . .
C53 C -0.8989(4) -0.3961(5) -0.16027(16) 0.050(3) Uani 1 1 d . . . . .
C14 C -1.1686(5) -0.4434(5) -0.23157(18) 0.054(3) Uani 1 1 d . . . . .
C33 C -1.1473(6) -0.6313(6) -0.0469(2) 0.078(4) Uani 1 1 d . . . . .
H33 H -1.110836 -0.638138 -0.039256 0.093 Uiso 1 1 calc R . . . .
C10 C -0.7896(5) -0.1662(6) -0.01790(17) 0.068(3) Uani 1 1 d . . . . .
H10 H -0.802205 -0.196988 -0.028988 0.081 Uiso 1 1 calc R . . . .
C20 C -0.8291(5) -0.5614(6) -0.12111(19) 0.078(4) Uani 1 1 d . . . . .
H20 H -0.847969 -0.531935 -0.130888 0.094 Uiso 1 1 calc R . . . .
C43 C -0.9042(5) -0.2492(5) -0.2503(2) 0.054(3) Uani 1 1 d . . . . .
C2 C -0.9362(5) -0.3499(5) 0.0233(2) 0.063(3) Uani 1 1 d . . . . .
H2 H -0.921237 -0.364450 0.040107 0.076 Uiso 1 1 calc R . . . .
O9 O -1.1559(3) -0.4429(4) -0.20665(12) 0.068(2) Uani 1 1 d . . . . .
C44 C -0.9097(5) -0.2878(6) -0.2698(2) 0.068(3) Uani 1 1 d . . . . .
H44 H -0.892074 -0.281877 -0.287239 0.082 Uiso 1 1 calc R . . . .
N2 N -0.8110(4) -0.2756(4) 0.0384(2) 0.074(3) Uani 1 1 d . . . . .
C22 C -0.7288(5) -0.1300(5) 0.1097(2) 0.067(3) Uani 1 1 d . . . . .
C27 C -1.1113(4) -0.6181(5) -0.13233(17) 0.051(3) Uani 1 1 d . . . . .
C13 C -1.2513(5) -0.4238(5) -0.2644(2) 0.065(3) Uani 1 1 d . . . . .
H13 H -1.239611 -0.455396 -0.275220 0.077 Uiso 1 1 calc R . . . .
C24 C -0.6491(6) -0.1612(6) 0.1394(2) 0.074(3) Uani 1 1 d . U . . .
H24 H -0.632826 -0.188529 0.151447 0.088 Uiso 1 1 calc R . . . .
C30 C -1.1915(6) -0.6731(6) -0.0428(3) 0.079(4) Uani 1 1 d . . . . .
H30 H -1.183181 -0.707820 -0.033716 0.095 Uiso 1 1 calc R . . . .
C60 C -1.1571(6) -0.3421(6) -0.1060(2) 0.082(4) Uani 1 1 d . . . . .
C55 C -0.8301(6) -0.3266(5) -0.1766(2) 0.082(4) Uani 1 1 d . . . . .
H55 H -0.810658 -0.291796 -0.173750 0.098 Uiso 1 1 calc R . . . .
O28 O -1.1541(5) -0.5815(5) -0.2699(2) 0.102(3) Uani 1 1 d . . . . .
O18 O -1.0386(3) -0.5723(3) -0.23726(12) 0.065(2) Uani 1 1 d . . . . .
O27 O -1.1657(5) -0.4011(5) -0.1465(2) 0.105(3) Uani 1 1 d . U . . .
C9 C -0.7978(5) -0.1084(5) 0.0226(2) 0.066(3) Uani 1 1 d . . . . .
H9 H -0.817132 -0.098986 0.039215 0.079 Uiso 1 1 calc R . . . .
C35 C -1.1080(4) -0.5412(5) -0.06791(18) 0.047(2) Uani 1 1 d . . . . .
C47 C -0.9585(5) -0.3085(5) -0.2200(2) 0.067(3) Uani 1 1 d . . . . .
H47 H -0.971803 -0.316474 -0.201804 0.080 Uiso 1 1 calc R . . . .
C59 C -1.1331(6) -0.3870(6) -0.1252(2) 0.073(3) Uani 1 1 d . U . . .
C38 C -0.9662(6) -0.6607(5) -0.2207(3) 0.078(4) Uani 1 1 d . . . . .
H38 H -0.983814 -0.663330 -0.238400 0.094 Uiso 1 1 calc R . . . .
O5 O -0.7024(4) -0.2880(4) 0.0494(2) 0.094(3) Uani 1 1 d . . . . .
C54 C -0.8699(6) -0.3462(5) -0.1574(2) 0.076(4) Uani 1 1 d . . . . .
H54 H -0.877248 -0.323622 -0.141528 0.092 Uiso 1 1 calc R . . . .
C11 C -1.2445(5) -0.3668(5) -0.22380(18) 0.063(3) Uani 1 1 d . . . . .
H11 H -1.228498 -0.360012 -0.206037 0.076 Uiso 1 1 calc R . . . .
C50 C -0.8199(5) -0.3596(5) -0.19980(19) 0.056(3) Uani 1 1 d . . . . .
C6 C -0.9690(6) -0.2710(5) -0.0039(2) 0.073(4) Uani 1 1 d . . . . .
H6 H -0.973171 -0.231226 -0.006383 0.087 Uiso 1 1 calc R . . . .
C29 C -1.2423(5) -0.6630(6) -0.0515(3) 0.072(3) Uani 1 1 d . . . . .
C3 C -0.9537(5) -0.3872(5) 0.0014(2) 0.068(3) Uani 1 1 d . . . . .
H3 H -0.946883 -0.426700 0.003094 0.082 Uiso 1 1 calc R . . . .
C37 C -0.9243(7) -0.7008(7) -0.2133(3) 0.092(4) Uani 1 1 d . U . . .
H37 H -0.914242 -0.730805 -0.225472 0.111 Uiso 1 1 calc R . . . .
C18 C -0.8169(6) -0.6189(7) -0.0805(2) 0.092(5) Uani 1 1 d . . . . .
H18 H -0.828322 -0.628709 -0.062246 0.110 Uiso 1 1 calc R . . . .
C32 C -1.2115(7) -0.5727(7) -0.0707(3) 0.098(4) Uani 1 1 d . U . . .
H32 H -1.219202 -0.539410 -0.081113 0.117 Uiso 1 1 calc R . . . .
C41 C -0.9139(5) -0.6554(6) -0.1691(3) 0.088(5) Uani 1 1 d . . . . .
H41 H -0.896329 -0.654368 -0.151386 0.105 Uiso 1 1 calc R . . . .
C31 C -1.2556(8) -0.6110(8) -0.0651(3) 0.117(5) Uani 1 1 d . U . . .
H31 H -1.293553 -0.602371 -0.070168 0.141 Uiso 1 1 calc R . . . .
C57 C -1.2323(8) -0.5777(8) -0.2943(4) 0.120(6) Uani 1 1 d . U . . .
H57A H -1.255620 -0.549332 -0.303820 0.180 Uiso 1 1 calc GR . . . .
H57B H -1.249138 -0.586497 -0.276238 0.180 Uiso 1 1 calc GR . . . .
H57C H -1.230539 -0.612303 -0.305548 0.180 Uiso 1 1 calc GR . . . .
H65 H -0.780(6) -0.323(6) -0.374(3) 0.144 Uiso 1 1 d DR . . . .


_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
C65 C64 1.64(4) . ?
C65 C60 1.40(3) 4_434 ?
C65 H65 0.94(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.431(19) 2_355 ?
C61 C60 1.244(17) . ?
C64 H64 0.9300 . ?
C64 C63 1.36(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.267(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.327(14) . ?
C16 C18 1.374(17) 2_355 ?
C36 O6 1.423(17) . ?
C36 C37 1.299(17) 2_355 ?
C36 C41 1.346(18) 2_355 ?
C58 O29 1.222(18) . ?
C58 O28 1.300(17) . ?
C58 C57 1.26(2) . ?
C17 H17 0.9300 . ?
C17 C15 1.350(16) . ?
C17 C20 1.387(16) 2_355 ?
O6 P3 1.621(13) . ?
Sm1 O13 2.394(8) . ?
Sm1 O26 2.428(6) . ?
Sm1 O7 2.675(6) . ?
Sm1 O12 2.425(6) . ?
Sm1 O16 2.671(6) . ?
Sm1 O25 2.609(7) . ?
Sm1 O24 2.586(5) . ?
Sm1 O15 2.543(6) . ?
Sm1 O8 2.463(7) . ?
Sm2 O17 2.406(7) . ?
Sm2 O23 2.356(6) . ?
Sm2 O26 2.610(6) . ?
Sm2 O12 2.685(6) . ?
Sm2 O24 2.491(6) . ?
Sm2 O11 2.556(8) . ?
Sm2 O9 2.383(6) . ?
Sm2 O27 2.640(10) . ?
Sm3 O10 2.386(7) . ?
Sm3 O7 2.576(7) 4_434 ?
Sm3 O16 2.440(6) 4_434 ?
Sm3 O14 2.379(8) . ?
Sm3 O22 2.388(7) . ?
Sm3 O29 2.621(9) . ?
Sm3 O28 2.601(9) . ?
Sm3 O18 2.322(7) . ?
P5 P5 2.691(4) 8_444 ?
P5 N4 1.537(11) . ?
P5 O19 1.596(7) . ?
P5 N5 1.577(7) . ?
P5 O20 1.583(7) . ?
P1 O2 1.569(7) . ?
P1 O1 1.594(7) . ?
P1 N1 1.561(9) . ?
P1 N2 1.623(11) . ?
P2 O4 1.601(8) . ?
P2 O3 1.539(8) . ?
P2 N3 1.529(14) . ?
P2 N1 1.568(8) . ?
P4 N4 1.578(10) . ?
P4 N4 1.578(10) 8_444 ?
P4 O21 1.604(8) 8_444 ?
P4 O21 1.604(8) . ?
O17 C42 1.211(10) . ?
O13 C21 1.229(15) . ?
P3 N3 1.592(12) . ?
P3 N2 1.543(10) . ?
P3 O5 1.572(10) . ?
C4 C5 1.381(15) . ?
C4 C7 1.482(12) . ?
C4 C3 1.300(14) . ?
O23 C49 1.247(11) . ?
O26 C59 1.151(14) . ?
C42 C39 1.460(13) . ?
C42 O18 1.262(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.359(12) . ?
C51 C50 1.366(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.397(13) . ?
O10 C14 1.209(11) . ?
C56 O25 1.245(11) . ?
C56 O24 1.280(12) . ?
C56 C53 1.447(13) . ?
O7 C7 1.253(12) . ?
O2 C8 1.422(12) . ?
O12 C28 1.262(11) . ?
O16 C35 1.272(12) . ?
O4 C22 1.398(13) . ?
C1 O1 1.422(11) . ?
C1 C2 1.336(14) . ?
C1 C6 1.360(13) . ?
O14 C21 1.230(14) 4_434 ?
O22 C49 1.234(12) . ?
O19 C50 1.376(11) 8_444 ?
C5 H5 0.9300 . ?
C5 C6 1.361(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.406(13) . ?
C25 C22 1.353(14) 7_455 ?
C12 C14 1.501(14) . ?
C12 C13 1.394(13) . ?
C12 C11 1.350(14) . ?
C7 O8 1.232(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.317(13) . ?
C40 C41 1.425(16) . ?
C46 C49 1.515(14) . ?
C46 C45 1.323(12) . ?
C46 C47 1.356(13) . ?
C34 C33 1.318(15) . ?
C34 C35 1.507(14) . ?
C34 C32 1.377(17) . ?
O3 C15 1.444(13) . ?
O15 C35 1.265(12) . ?
C28 O11 1.243(12) . ?
C28 C27 1.450(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(14) . ?
C63 O20 1.333(13) . ?
O21 C43 1.403(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.386(17) . ?
C23 C24 1.415(17) . ?
C48 H48 0.9300 . ?
C48 C43 1.355(14) . ?
C48 C47 1.364(15) . ?
C8 C10 1.365(14) . ?
C8 C9 1.342(15) . ?
C45 H45 0.9300 . ?
C45 C44 1.388(14) . ?
C21 C19 1.473(15) . ?
C19 C20 1.369(15) . ?
C19 C18 1.360(17) . ?
C39 C38 1.400(14) . ?
C53 C54 1.339(14) . ?
C14 O9 1.213(10) . ?
C33 H33 0.9300 . ?
C33 C30 1.419(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.350(14) 5_544 ?
C20 H20 0.9300 . ?
C43 C44 1.287(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(14) . ?
C44 H44 0.9300 . ?
C27 C24 1.398(15) 7_455 ?
C13 H13 0.9300 . ?
C13 C9 1.363(15) 5_444 ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.264(17) . ?
C60 C59 1.488(17) . ?
C55 H55 0.9300 . ?
C55 C54 1.366(14) . ?
C55 C50 1.357(14) . ?
O27 C59 1.296(14) . ?
C9 H9 0.9300 . ?
C47 H47 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.383(18) . ?
O5 C29 1.396(14) 7_565 ?
C54 H54 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C29 C31 1.40(2) . ?
C3 H3 0.9300 . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.37(2) . ?
C41 H41 0.9300 . ?
C31 H31 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C64 C65 H65 73(10) . . ?
C60 C65 C64 110(2) 4_434 . ?
C60 C65 H65 94(10) 4_434 . ?
C62 C61 H61 118.1 2_355 . ?
C60 C61 H61 118.1 . . ?
C60 C61 C62 123.7(16) . 2_355 ?
C65 C64 H64 121.8 . . ?
C63 C64 C65 116.4(19) . . ?
C63 C64 H64 121.8 . . ?
C61 C62 H62 119.6 4_434 . ?
C63 C62 C61 120.7(14) . 4_434 ?
C63 C62 H62 119.6 . . ?
C15 C16 H16 121.1 . . ?
C15 C16 C18 117.7(11) . 2_355 ?
C18 C16 H16 121.1 2_355 . ?
C37 C36 O6 119.9(14) 2_355 . ?
C37 C36 C41 125.4(15) 2_355 2_355 ?
C41 C36 O6 114.5(12) 2_355 . ?
O29 C58 O28 120.8(13) . . ?
O29 C58 C57 125.0(18) . . ?
C57 C58 O28 114.2(19) . . ?
C15 C17 H17 119.8 . . ?
C15 C17 C20 120.5(11) . 2_355 ?
C20 C17 H17 119.8 2_355 . ?
C36 O6 P3 126.6(10) . . ?
O13 Sm1 O26 148.6(2) . . ?
O13 Sm1 O7 79.3(3) . . ?
O13 Sm1 O12 86.4(3) . . ?
O13 Sm1 O16 79.0(3) . . ?
O13 Sm1 O25 78.9(3) . . ?
O13 Sm1 O24 79.8(3) . . ?
O13 Sm1 O15 126.8(3) . . ?
O13 Sm1 O8 121.4(3) . . ?
O26 Sm1 O7 129.1(2) . . ?
O26 Sm1 O16 121.4(2) . . ?
O26 Sm1 O25 86.8(3) . . ?
O26 Sm1 O24 69.7(2) . . ?
O26 Sm1 O15 71.9(2) . . ?
O26 Sm1 O8 80.9(2) . . ?
O12 Sm1 O26 74.3(2) . . ?
O12 Sm1 O7 148.2(2) . . ?
O12 Sm1 O16 82.68(17) . . ?
O12 Sm1 O25 114.41(19) . . ?
O12 Sm1 O24 64.77(19) . . ?
O12 Sm1 O15 74.5(2) . . ?
O12 Sm1 O8 152.2(3) . . ?
O16 Sm1 O7 66.82(18) . . ?
O25 Sm1 O7 90.7(2) . . ?
O25 Sm1 O16 151.0(2) . . ?
O24 Sm1 O7 138.2(2) . . ?
O24 Sm1 O16 142.0(2) . . ?
O24 Sm1 O25 49.8(2) . . ?
O15 Sm1 O7 91.6(2) . . ?
O15 Sm1 O16 50.0(2) . . ?
O15 Sm1 O25 154.1(3) . . ?
O15 Sm1 O24 129.7(2) . . ?
O8 Sm1 O7 49.5(2) . . ?
O8 Sm1 O16 100.3(2) . . ?
O8 Sm1 O25 75.8(3) . . ?
O8 Sm1 O24 117.7(2) . . ?
O8 Sm1 O15 86.2(3) . . ?
O17 Sm2 O26 137.0(2) . . ?
O17 Sm2 O12 71.3(2) . . ?
O17 Sm2 O24 83.1(2) . . ?
O17 Sm2 O11 70.9(3) . . ?
O17 Sm2 O27 147.1(3) . . ?
O23 Sm2 O17 76.8(3) . . ?
O23 Sm2 O26 128.1(2) . . ?
O23 Sm2 O12 135.4(3) . . ?
O23 Sm2 O24 83.7(2) . . ?
O23 Sm2 O11 142.5(3) . . ?
O23 Sm2 O9 84.4(3) . . ?
O23 Sm2 O27 129.2(3) . . ?
O26 Sm2 O12 67.17(19) . . ?
O26 Sm2 O27 47.8(3) . . ?
O24 Sm2 O26 68.3(2) . . ?
O24 Sm2 O12 62.42(19) . . ?
O24 Sm2 O11 110.3(2) . . ?
O24 Sm2 O27 115.9(3) . . ?
O11 Sm2 O26 89.1(3) . . ?
O11 Sm2 O12 48.2(2) . . ?
O11 Sm2 O27 77.1(3) . . ?
O9 Sm2 O17 92.5(3) . . ?
O9 Sm2 O26 121.2(2) . . ?
O9 Sm2 O12 126.6(3) . . ?
O9 Sm2 O24 168.0(2) . . ?
O9 Sm2 O11 78.5(3) . . ?
O9 Sm2 O27 73.5(3) . . ?
O27 Sm2 O12 93.1(3) . . ?
O10 Sm3 O7 151.3(3) . 4_434 ?
O10 Sm3 O16 97.4(2) . 4_434 ?
O10 Sm3 O22 79.7(3) . . ?
O10 Sm3 O29 71.6(3) . . ?
O10 Sm3 O28 69.9(3) . . ?
O7 Sm3 O29 126.6(3) 4_434 . ?
O7 Sm3 O28 138.4(3) 4_434 . ?
O16 Sm3 O7 71.8(2) 4_434 4_434 ?
O16 Sm3 O29 72.9(3) 4_434 . ?
O16 Sm3 O28 122.5(3) 4_434 . ?
O14 Sm3 O10 138.3(3) . . ?
O14 Sm3 O7 69.8(3) . 4_434 ?
O14 Sm3 O16 91.0(3) . 4_434 ?
O14 Sm3 O22 141.6(3) . . ?
O14 Sm3 O29 72.1(3) . . ?
O14 Sm3 O28 71.1(3) . . ?
O22 Sm3 O7 71.9(3) . 4_434 ?
O22 Sm3 O16 75.2(2) . 4_434 ?
O22 Sm3 O29 133.2(3) . . ?
O22 Sm3 O28 146.1(3) . . ?
O28 Sm3 O29 49.7(3) . . ?
O18 Sm3 O10 94.1(2) . . ?
O18 Sm3 O7 90.0(2) . 4_434 ?
O18 Sm3 O16 159.5(2) . 4_434 ?
O18 Sm3 O14 91.6(3) . . ?
O18 Sm3 O22 90.4(3) . . ?
O18 Sm3 O29 127.1(3) . . ?
O18 Sm3 O28 77.5(3) . . ?
N4 P5 P5 88.2(3) . 8_444 ?
N4 P5 O19 114.2(5) . . ?
N4 P5 N5 119.2(5) . . ?
N4 P5 O20 110.9(5) . . ?
O19 P5 P5 117.1(2) . 8_444 ?
N5 P5 P5 31.5(4) . 8_444 ?
N5 P5 O19 104.6(3) . . ?
N5 P5 O20 108.1(5) . . ?
O20 P5 P5 129.5(4) . 8_444 ?
O20 P5 O19 97.6(4) . . ?
O2 P1 O1 98.1(4) . . ?
O2 P1 N2 110.3(5) . . ?
O1 P1 N2 113.2(5) . . ?
N1 P1 O2 110.0(4) . . ?
N1 P1 O1 104.4(4) . . ?
N1 P1 N2 118.7(5) . . ?
O3 P2 O4 98.1(5) . . ?
O3 P2 N1 107.5(5) . . ?
N3 P2 O4 113.9(5) . . ?
N3 P2 O3 111.3(5) . . ?
N3 P2 N1 118.5(5) . . ?
N1 P2 O4 105.4(4) . . ?
N4 P4 N4 113.4(7) . 8_444 ?
N4 P4 O21 113.0(4) 8_444 8_444 ?
N4 P4 O21 113.1(4) . . ?
N4 P4 O21 110.7(4) 8_444 . ?
N4 P4 O21 110.7(4) . 8_444 ?
O21 P4 O21 94.5(6) . 8_444 ?
C42 O17 Sm2 167.9(6) . . ?
C21 O13 Sm1 139.6(7) . . ?
N3 P3 O6 110.5(6) . . ?
N2 P3 O6 111.8(6) . . ?
N2 P3 N3 114.3(6) . . ?
N2 P3 O5 111.6(6) . . ?
O5 P3 O6 94.8(6) . . ?
O5 P3 N3 112.3(5) . . ?
C5 C4 C7 121.5(9) . . ?
C3 C4 C5 118.7(9) . . ?
C3 C4 C7 119.9(9) . . ?
C49 O23 Sm2 161.1(7) . . ?
Sm1 O26 Sm2 100.6(2) . . ?
C59 O26 Sm1 152.7(8) . . ?
C59 O26 Sm2 97.1(7) . . ?
O17 C42 C39 121.5(7) . . ?
O17 C42 O18 120.5(8) . . ?
O18 C42 C39 118.0(8) . . ?
C52 C51 H51 119.2 . . ?
C52 C51 C50 121.6(9) . . ?
C50 C51 H51 119.2 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.5(9) . . ?
C53 C52 H52 120.7 . . ?
C14 O10 Sm3 164.1(7) . . ?
O25 C56 O24 120.1(9) . . ?
O25 C56 C53 119.2(10) . . ?
O24 C56 C53 120.6(8) . . ?
P5 N4 P4 122.9(6) . . ?
Sm3 O7 Sm1 103.8(2) 2_355 . ?
C7 O7 Sm1 89.3(5) . . ?
C7 O7 Sm3 151.0(6) . 2_355 ?
C8 O2 P1 120.2(6) . . ?
Sm1 O12 Sm2 98.6(2) . . ?
C28 O12 Sm1 148.8(6) . . ?
C28 O12 Sm2 92.7(5) . . ?
Sm3 O16 Sm1 107.9(2) 2_355 . ?
C35 O16 Sm1 90.9(5) . . ?
C35 O16 Sm3 139.7(5) . 2_355 ?
C56 O25 Sm1 94.4(6) . . ?
C22 O4 P2 123.5(8) . . ?
C2 C1 O1 120.2(8) . . ?
C2 C1 C6 121.7(9) . . ?
C6 C1 O1 117.6(10) . . ?
C21 O14 Sm3 135.2(10) 4_434 . ?
C49 O22 Sm3 148.8(7) . . ?
Sm2 O24 Sm1 99.6(2) . . ?
C56 O24 Sm1 94.6(5) . . ?
C56 O24 Sm2 142.6(7) . . ?
C50 O19 P5 126.7(6) 8_444 . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(11) . . ?
C6 C5 H5 119.3 . . ?
C26 C25 H25 119.6 . . ?
C22 C25 H25 119.6 7_455 . ?
C22 C25 C26 120.8(10) 7_455 . ?
C13 C12 C14 119.6(9) . . ?
C11 C12 C14 123.8(9) . . ?
C11 C12 C13 116.4(9) . . ?
O7 C7 C4 122.5(9) . . ?
O8 C7 C4 116.5(9) . . ?
O8 C7 O7 120.8(8) . . ?
P5 N5 P5 117.1(8) . 8_444 ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(12) . . ?
C41 C40 H40 118.8 . . ?
C45 C46 C49 122.0(9) . . ?
C45 C46 C47 116.7(9) . . ?
C47 C46 C49 121.2(9) . . ?
C33 C34 C35 122.4(10) . . ?
C33 C34 C32 117.3(11) . . ?
C32 C34 C35 120.3(11) . . ?
C15 O3 P2 121.8(8) . . ?
C35 O15 Sm1 97.1(6) . . ?
O12 C28 C27 119.2(9) . . ?
O11 C28 O12 117.7(10) . . ?
O11 C28 C27 123.1(9) . . ?
C7 O8 Sm1 100.1(6) . . ?
C58 O29 Sm3 95.3(8) . . ?
C1 O1 P1 121.5(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(9) . . ?
C27 C26 H26 119.4 . . ?
C62 C63 C64 122.2(14) . . ?
C62 C63 O20 123.8(11) . . ?
O20 C63 C64 113.7(13) . . ?
C28 O11 Sm2 99.4(6) . . ?
P2 N3 P3 125.4(6) . . ?
C43 O21 P4 120.9(7) . . ?
C16 C15 C17 122.1(11) . . ?
C16 C15 O3 116.5(10) . . ?
C17 C15 O3 121.2(10) . . ?
O23 C49 C46 118.1(9) . . ?
O22 C49 O23 123.7(10) . . ?
O22 C49 C46 118.1(8) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(13) . . ?
C24 C23 H23 120.1 . . ?
C43 C48 H48 120.4 . . ?
C43 C48 C47 119.2(10) . . ?
C47 C48 H48 120.4 . . ?
C10 C8 O2 118.2(10) . . ?
C9 C8 O2 122.2(10) . . ?
C9 C8 C10 119.6(10) . . ?
C46 C45 H45 119.4 . . ?
C46 C45 C44 121.3(9) . . ?
C44 C45 H45 119.4 . . ?
C63 O20 P5 125.4(9) . . ?
O13 C21 O14 123.4(11) . 2_355 ?
O13 C21 C19 119.5(11) . . ?
O14 C21 C19 117.0(13) 2_355 . ?
P1 N1 P2 119.8(7) . . ?
C20 C19 C21 119.8(12) . . ?
C18 C19 C21 121.1(11) . . ?
C18 C19 C20 119.0(10) . . ?
C40 C39 C42 122.6(9) . . ?
C40 C39 C38 117.4(11) . . ?
C38 C39 C42 119.9(9) . . ?
C52 C53 C56 118.5(9) . . ?
C54 C53 C52 118.2(8) . . ?
C54 C53 C56 123.2(9) . . ?
O10 C14 C12 119.0(8) . . ?
O10 C14 O9 124.4(10) . . ?
O9 C14 C12 116.3(9) . . ?
C34 C33 H33 118.9 . . ?
C34 C33 C30 122.2(11) . . ?
C30 C33 H33 118.9 . . ?
C8 C10 H10 120.7 . . ?
C11 C10 C8 118.6(10) 5_544 . ?
C11 C10 H10 120.7 5_544 . ?
C17 C20 H20 120.9 4_434 . ?
C19 C20 C17 118.2(11) . 4_434 ?
C19 C20 H20 120.9 . . ?
C48 C43 O21 118.4(10) . . ?
C44 C43 O21 122.2(10) . . ?
C44 C43 C48 119.3(10) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(9) . . ?
C3 C2 H2 121.0 . . ?
C14 O9 Sm2 144.6(7) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.3(10) . . ?
C43 C44 H44 119.3 . . ?
P3 N2 P1 122.7(6) . . ?
C25 C22 O4 116.6(10) 7_565 . ?
C25 C22 C23 119.5(11) 7_565 . ?
C23 C22 O4 123.8(10) . . ?
C26 C27 C28 122.0(9) . . ?
C26 C27 C24 118.4(10) . 7_455 ?
C24 C27 C28 119.6(10) 7_455 . ?
C12 C13 H13 120.1 . . ?
C9 C13 C12 119.8(10) 5_444 . ?
C9 C13 H13 120.1 5_444 . ?
C23 C24 H24 119.9 . . ?
C27 C24 C23 120.1(12) 7_565 . ?
C27 C24 H24 119.9 7_565 . ?
C33 C30 H30 120.0 . . ?
C29 C30 C33 119.9(12) . . ?
C29 C30 H30 120.0 . . ?
C65 C60 C59 115.7(16) 2_355 . ?
C61 C60 C65 122.9(18) . 2_355 ?
C61 C60 C59 121.2(13) . . ?
C54 C55 H55 121.1 . . ?
C50 C55 H55 121.1 . . ?
C50 C55 C54 117.8(10) . . ?
C58 O28 Sm3 94.2(9) . . ?
C42 O18 Sm3 143.6(6) . . ?
C59 O27 Sm2 91.9(8) . . ?
C8 C9 C13 121.4(10) . 5_544 ?
C8 C9 H9 119.3 . . ?
C13 C9 H9 119.3 5_544 . ?
O16 C35 C34 120.6(9) . . ?
O15 C35 O16 120.9(8) . . ?
O15 C35 C34 118.2(9) . . ?
C46 C47 C48 121.7(10) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
O26 C59 C60 123.9(12) . . ?
O26 C59 O27 120.6(12) . . ?
O27 C59 C60 115.5(12) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.3(12) . . ?
C37 C38 H38 119.4 . . ?
C29 O5 P3 125.9(9) 7_565 . ?
C53 C54 C55 123.7(10) . . ?
C53 C54 H54 118.1 . . ?
C55 C54 H54 118.1 . . ?
C12 C11 H11 118.2 . . ?
C10 C11 C12 123.6(9) 5_444 . ?
C10 C11 H11 118.2 5_444 . ?
C51 C50 O19 116.1(9) . 8_444 ?
C55 C50 C51 120.2(9) . . ?
C55 C50 O19 123.7(9) . 8_444 ?
C1 C6 C5 117.8(11) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C30 C29 O5 123.9(12) . 7_455 ?
C30 C29 C31 120.7(13) . . ?
O5 C29 C31 115.3(13) 7_455 . ?
C4 C3 C2 121.6(10) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C36 C37 C38 117.7(14) 4_434 . ?
C36 C37 H37 121.1 4_434 . ?
C38 C37 H37 121.1 . . ?
C16 C18 H18 118.9 4_434 . ?
C19 C18 C16 122.3(10) . 4_434 ?
C19 C18 H18 118.9 . . ?
C34 C32 H32 119.6 . . ?
C31 C32 C34 120.9(15) . . ?
C31 C32 H32 119.6 . . ?
C36 C41 C40 115.6(12) 4_434 . ?
C36 C41 H41 122.2 4_434 . ?
C40 C41 H41 122.2 . . ?
C29 C31 H31 120.7 . . ?
C32 C31 C29 118.6(17) . . ?
C32 C31 H31 120.7 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C65 C64 C63 C62 16(3) . . . . ?
C65 C64 C63 O20 -170.7(17) . . . . ?
C65 C60 C59 O26 160.1(19) 2_355 . . . ?
C65 C60 C59 O27 -19(2) 2_355 . . . ?
C61 C62 C63 C64 -6(3) 4_434 . . . ?
C61 C62 C63 O20 -179.6(14) 4_434 . . . ?
C61 C60 C59 O26 -25(2) . . . . ?
C61 C60 C59 O27 155.8(16) . . . . ?
C64 C63 O20 P5 120.0(14) . . . . ?
C62 C61 C60 C65 -13(3) 2_355 . . 2_355 ?
C62 C61 C60 C59 172.8(14) 2_355 . . . ?
C62 C63 O20 P5 -66.4(19) . . . . ?
C36 O6 P3 N3 119.1(12) . . . . ?
C36 O6 P3 N2 -9.4(15) . . . . ?
C36 O6 P3 O5 -124.9(12) . . . . ?
O6 P3 N3 P2 -133.6(8) . . . . ?
O6 P3 N2 P1 125.4(8) . . . . ?
O6 P3 O5 C29 -144.3(11) . . . 7_565 ?
Sm1 O13 C21 O14 14(3) . . . 2_355 ?
Sm1 O13 C21 C19 -162.9(10) . . . . ?
Sm1 O26 C59 C60 68(3) . . . . ?
Sm1 O26 C59 O27 -113.4(16) . . . . ?
Sm1 O7 C7 C4 -168.9(8) . . . . ?
Sm1 O7 C7 O8 5.4(10) . . . . ?
Sm1 O12 C28 O11 97.4(12) . . . . ?
Sm1 O12 C28 C27 -80.3(16) . . . . ?
Sm1 O16 C35 C34 162.7(8) . . . . ?
Sm1 O16 C35 O15 -10.7(8) . . . . ?
Sm1 O15 C35 O16 11.3(9) . . . . ?
Sm1 O15 C35 C34 -162.3(7) . . . . ?
Sm2 O17 C42 C39 167(3) . . . . ?
Sm2 O17 C42 O18 -11(4) . . . . ?
Sm2 O23 C49 O22 -10(4) . . . . ?
Sm2 O23 C49 C46 167(2) . . . . ?
Sm2 O26 C59 C60 -161.8(12) . . . . ?
Sm2 O26 C59 O27 16.9(14) . . . . ?
Sm2 O12 C28 O11 -14.1(9) . . . . ?
Sm2 O12 C28 C27 168.2(8) . . . . ?
Sm2 O27 C59 O26 -16.6(13) . . . . ?
Sm2 O27 C59 C60 162.3(10) . . . . ?
Sm3 O10 C14 C12 172(2) . . . . ?
Sm3 O10 C14 O9 -2(4) . . . . ?
Sm3 O7 C7 C4 73.0(16) 2_355 . . . ?
Sm3 O7 C7 O8 -112.7(12) 2_355 . . . ?
Sm3 O16 C35 C34 -77.7(12) 2_355 . . . ?
Sm3 O16 C35 O15 108.9(9) 2_355 . . . ?
Sm3 O22 C49 O23 12(3) . . . . ?
Sm3 O22 C49 C46 -164.0(11) . . . . ?
P5 P5 N4 P4 16.8(6) 8_444 . . . ?
P5 P5 O19 C50 -154.1(8) 8_444 . . 8_444 ?
P5 P5 O20 C63 77.7(10) 8_444 . . . ?
P1 O2 C8 C10 114.5(10) . . . . ?
P1 O2 C8 C9 -67.8(14) . . . . ?
P2 O4 C22 C25 158.8(8) . . . 7_565 ?
P2 O4 C22 C23 -18.3(16) . . . . ?
P2 O3 C15 C16 128.0(13) . . . . ?
P2 O3 C15 C17 -56.9(18) . . . . ?
P4 O21 C43 C48 96.3(12) . . . . ?
P4 O21 C43 C44 -85.4(13) . . . . ?
O17 C42 C39 C40 -6.5(16) . . . . ?
O17 C42 C39 C38 178.0(11) . . . . ?
O17 C42 O18 Sm3 31.7(17) . . . . ?
O13 C21 C19 C20 22(2) . . . . ?
O13 C21 C19 C18 -159.3(15) . . . . ?
C4 C5 C6 C1 -6.1(19) . . . . ?
C4 C7 O8 Sm1 168.7(7) . . . . ?
C42 C39 C38 C37 173.8(12) . . . . ?
C51 C52 C53 C56 179.7(11) . . . . ?
C51 C52 C53 C54 2.4(17) . . . . ?
C52 C51 C50 O19 -177.5(11) . . . 8_444 ?
C52 C51 C50 C55 2.7(19) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
O10 C14 O9 Sm2 24(2) . . . . ?
C56 C53 C54 C55 -178.3(13) . . . . ?
N4 P5 O19 C50 -53.1(10) . . . 8_444 ?
N4 P5 N5 P5 -10.6(4) . . . 8_444 ?
N4 P5 O20 C63 -27.9(11) . . . . ?
N4 P4 N4 P5 -11.2(4) 8_444 . . . ?
N4 P4 O21 C43 86.9(9) . . . . ?
N4 P4 O21 C43 -41.6(10) 8_444 . . . ?
O7 C7 O8 Sm1 -5.9(11) . . . . ?
O2 P1 O1 C1 69.4(8) . . . . ?
O2 P1 N1 P2 -129.0(6) . . . . ?
O2 P1 N2 P3 132.7(7) . . . . ?
O2 C8 C10 C11 178.4(10) . . . 5_544 ?
O2 C8 C9 C13 179.9(11) . . . 5_544 ?
O12 C28 O11 Sm2 15.0(10) . . . . ?
O12 C28 C27 C26 -5.3(14) . . . . ?
O12 C28 C27 C24 172.8(9) . . . 7_455 ?
O25 C56 O24 Sm1 -10.8(12) . . . . ?
O25 C56 O24 Sm2 101.6(11) . . . . ?
O25 C56 C53 C52 156.6(11) . . . . ?
O25 C56 C53 C54 -26.2(18) . . . . ?
O4 P2 O3 C15 -167.4(9) . . . . ?
O4 P2 N3 P3 -114.5(6) . . . . ?
O4 P2 N1 P1 122.6(6) . . . . ?
C1 C2 C3 C4 -6.1(19) . . . . ?
O14 C21 C19 C20 -154.8(14) 2_355 . . . ?
O14 C21 C19 C18 24(2) 2_355 . . . ?
O24 C56 O25 Sm1 10.7(12) . . . . ?
O24 C56 C53 C52 -25.1(16) . . . . ?
O24 C56 C53 C54 152.1(12) . . . . ?
O19 P5 N4 P4 -102.3(6) . . . . ?
O19 P5 N5 P5 118.5(4) . . . 8_444 ?
O19 P5 O20 C63 -147.4(10) . . . . ?
C5 C4 C7 O7 170.2(10) . . . . ?
C5 C4 C7 O8 -4.3(15) . . . . ?
C5 C4 C3 C2 -0.9(18) . . . . ?
C25 C26 C27 C28 174.6(8) . . . . ?
C25 C26 C27 C24 -3.7(14) . . . 7_455 ?
C12 C14 O9 Sm2 -149.7(10) . . . . ?
C7 C4 C5 C6 -172.9(11) . . . . ?
C7 C4 C3 C2 179.1(10) . . . . ?
N5 P5 N4 P4 22.3(8) . . . . ?
N5 P5 O19 C50 174.8(9) . . . 8_444 ?
N5 P5 O20 C63 104.5(10) . . . . ?
C40 C39 C38 C37 -2.0(19) . . . . ?
C46 C45 C44 C43 0(2) . . . . ?
C34 C33 C30 C29 -4(2) . . . . ?
C34 C32 C31 C29 -5(2) . . . . ?
O3 P2 O4 C22 84.4(9) . . . . ?
O3 P2 N3 P3 135.7(6) . . . . ?
O3 P2 N1 P1 -133.5(6) . . . . ?
O29 C58 O28 Sm3 3.3(15) . . . . ?
O1 P1 O2 C8 179.9(8) . . . . ?
O1 P1 N1 P2 126.6(6) . . . . ?
O1 P1 N2 P3 -118.5(7) . . . . ?
O1 C1 C2 C3 179.3(10) . . . . ?
O1 C1 C6 C5 -173.6(10) . . . . ?
O11 C28 C27 C26 177.1(10) . . . . ?
O11 C28 C27 C24 -4.7(15) . . . 7_455 ?
N3 P2 O4 C22 -33.3(10) . . . . ?
N3 P2 O3 C15 -47.7(11) . . . . ?
N3 P2 N1 P1 -6.3(8) . . . . ?
N3 P3 N2 P1 -1.1(9) . . . . ?
N3 P3 O5 C29 -29.8(13) . . . 7_565 ?
O21 P4 N4 P5 117.1(7) 8_444 . . . ?
O21 P4 N4 P5 -138.4(6) . . . . ?
O21 P4 O21 C43 -158.3(10) 8_444 . . . ?
O21 C43 C44 C45 -178.8(11) . . . . ?
C49 C46 C45 C44 -179.6(11) . . . . ?
C49 C46 C47 C48 -176.2(12) . . . . ?
C48 C43 C44 C45 -0.6(19) . . . . ?
C45 C46 C49 O23 175.7(12) . . . . ?
C45 C46 C49 O22 -8.0(18) . . . . ?
C45 C46 C47 C48 8.3(19) . . . . ?
O20 P5 N4 P4 148.8(6) . . . . ?
O20 P5 O19 C50 63.8(10) . . . 8_444 ?
O20 P5 N5 P5 -138.3(4) . . . 8_444 ?
C21 C19 C20 C17 -175.5(14) . . . 4_434 ?
C21 C19 C18 C16 175.9(15) . . . 4_434 ?
N1 P1 O2 C8 71.3(9) . . . . ?
N1 P1 O1 C1 -177.4(7) . . . . ?
N1 P1 N2 P3 4.4(10) . . . . ?
N1 P2 O4 C22 -164.9(8) . . . . ?
N1 P2 O3 C15 83.6(10) . . . . ?
N1 P2 N3 P3 10.4(9) . . . . ?
C39 C42 O18 Sm3 -146.4(9) . . . . ?
C39 C40 C41 C36 -0.4(18) . . . 4_434 ?
C39 C38 C37 C36 -2(2) . . . 4_434 ?
C53 C56 O25 Sm1 -170.9(9) . . . . ?
C53 C56 O24 Sm1 170.9(10) . . . . ?
C53 C56 O24 Sm2 -76.7(15) . . . . ?
C14 C12 C13 C9 -177.7(11) . . . 5_444 ?
C14 C12 C11 C10 175.8(12) . . . 5_444 ?
C33 C34 C35 O16 10.9(15) . . . . ?
C33 C34 C35 O15 -175.5(10) . . . . ?
C33 C34 C32 C31 1(2) . . . . ?
C33 C30 C29 O5 177.4(12) . . . 7_455 ?
C33 C30 C29 C31 0(2) . . . . ?
C10 C8 C9 C13 -2.5(19) . . . 5_544 ?
C20 C17 C15 C16 -2(2) 2_355 . . . ?
C20 C17 C15 O3 -176.5(13) 2_355 . . . ?
C20 C19 C18 C16 -5(2) . . . 4_434 ?
C43 C48 C47 C46 -9(2) . . . . ?
C2 C1 O1 P1 91.5(11) . . . . ?
C2 C1 C6 C5 -1.2(19) . . . . ?
N2 P1 O2 C8 -61.6(9) . . . . ?
N2 P1 O1 C1 -46.9(9) . . . . ?
N2 P1 N1 P2 -0.5(8) . . . . ?
N2 P3 N3 P2 -6.5(9) . . . . ?
N2 P3 O5 C29 100.0(11) . . . 7_565 ?
C22 C25 C26 C27 3.3(14) 7_455 . . . ?
C22 C23 C24 C27 1.2(19) . . . 7_565 ?
C27 C28 O11 Sm2 -167.3(8) . . . . ?
C13 C12 C14 O10 29.8(16) . . . . ?
C13 C12 C14 O9 -156.0(11) . . . . ?
C13 C12 C11 C10 -9.0(19) . . . 5_444 ?
C24 C23 C22 O4 175.5(11) . . . . ?
C24 C23 C22 C25 -1.6(19) . . . 7_565 ?
C30 C29 C31 C32 5(2) . . . . ?
C60 C65 C64 C63 -21(3) 4_434 . . . ?
O28 C58 O29 Sm3 -3.2(15) . . . . ?
O18 C42 C39 C40 171.6(10) . . . . ?
O18 C42 C39 C38 -3.9(15) . . . . ?
C9 C8 C10 C11 0.7(19) . . . 5_544 ?
C35 C34 C33 C30 -174.1(11) . . . . ?
C35 C34 C32 C31 179.0(13) . . . . ?
C47 C46 C49 O23 0.5(17) . . . . ?
C47 C46 C49 O22 176.8(12) . . . . ?
C47 C46 C45 C44 -4.1(18) . . . . ?
C47 C48 C43 O21 -177.0(11) . . . . ?
C47 C48 C43 C44 4.6(19) . . . . ?
O5 P3 N3 P2 121.9(8) . . . . ?
O5 P3 N2 P1 -129.9(7) . . . . ?
O5 C29 C31 C32 -173.0(13) 7_455 . . . ?
C54 C55 C50 C51 -1(2) . . . . ?
C54 C55 C50 O19 178.9(12) . . . 8_444 ?
C11 C12 C14 O10 -155.1(12) . . . . ?
C11 C12 C14 O9 19.1(17) . . . . ?
C11 C12 C13 C9 6.9(17) . . . 5_444 ?
C50 C51 C52 C53 -3.2(18) . . . . ?
C50 C55 C54 C53 0(2) . . . . ?
C6 C1 O1 P1 -96.0(11) . . . . ?
C6 C1 C2 C3 7.1(18) . . . . ?
C3 C4 C5 C6 7.1(18) . . . . ?
C3 C4 C7 O7 -9.8(15) . . . . ?
C3 C4 C7 O8 175.8(11) . . . . ?
C37 C36 O6 P3 82.8(18) 2_355 . . . ?
C18 C16 C15 C17 2(3) 2_355 . . . ?
C18 C16 C15 O3 177.4(14) 2_355 . . . ?
C18 C19 C20 C17 6(2) . . . 4_434 ?
C32 C34 C33 C30 3.7(19) . . . . ?
C32 C34 C35 O16 -166.8(10) . . . . ?
C32 C34 C35 O15 6.8(14) . . . . ?
C41 C36 O6 P3 -101.7(14) 2_355 . . . ?
C41 C40 C39 C42 -172.6(10) . . . . ?
C41 C40 C39 C38 2.9(17) . . . . ?
C57 C58 O29 Sm3 175.8(16) . . . . ?
C57 C58 O28 Sm3 -175.9(13) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.010 -0.002 14496 2170 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
