# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tfadppeo_a
_database_code_depnum_ccdc_archive 'CCDC 2381906'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo, Sao Paulo
Brazil
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H36 Er F9 O8 P2'
_chemical_formula_sum            'C41 H36 Er F9 O8 P2'
_chemical_formula_weight         1056.90
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6940(8)
_cell_length_b                   12.9971(8)
_cell_length_c                   14.2063(8)
_cell_angle_alpha                105.3640(10)
_cell_angle_beta                 102.0250(10)
_cell_angle_gamma                103.6180(10)
_cell_volume                     2102.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    119.83
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0551 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8978.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34252
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      119.83
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7806
_reflns_number_total             9241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.034
_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)+(0.0218P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5C-F6C
 1.29 with sigma of 0.02
 C5C-F4C
 1.36 with sigma of 0.02
 C5C-F5C
 1.27 with sigma of 0.02
 C5C-F6C \\sim C5C-F4C \\sim C5C-F5C
 with sigma of 0.02
 F6C-F4C \\sim F4C-F5C \\sim F5C-F6C
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(F6B) = Uanis(F5B) = Uanis(F4B)
4. Others
 Fixed Sof: F1A(0.75) F1B(0.91) F1C(0.666667) F2A(0.75) F2B(0.91)
 F2C(0.666667) F3A(0.75) F3B(0.91) F3C(0.666667) F4A(0.25) F4B(0.09)
 F4C(0.333333) F5A(0.25) F5B(0.09) F5C(0.333333) F6A(0.25) F6B(0.09)
 F6C(0.333333) H1AA(0.25) H1AB(0.25) H1AC(0.25) H1BA(0.09) H1BB(0.09)
 H1BC(0.09) H1CA(0.333333) H1CB(0.333333) H1CC(0.333333) H5AA(0.75) H5AB(0.75)
 H5AC(0.75) H5CA(0.666667) H5CB(0.666667) H5CC(0.666667) H5BA(0.91) H5BB(0.91)
 H5BC(0.91)
5.a Secondary CH2 refined with riding coordinates:
 C130(H13A,H13B), C230(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C3C(H3C), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C121(H121), C122(H122), C123(H123), C124(H124), C125(H125),
 C211(H211), C212(H212), C213(H213), C214(H214), C215(H215), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C5A(H5AA,H5AB,
 H5AC), C5C(H5CA,H5CB,H5CC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er01 Er 0.76143(2) 0.74448(2) 0.23795(2) 0.01388(4) Uani 1 1 d . . . . .
P1 P 0.60885(6) 0.44423(6) 0.10721(5) 0.01678(16) Uani 1 1 d . . . . .
P2 P 0.83017(6) 1.01359(6) 0.44448(5) 0.01586(15) Uani 1 1 d . . . . .
F1A F 0.8416(3) 0.7142(2) 0.59138(18) 0.0434(8) Uani 0.75 1 d . . P A 1
F1B F 1.0646(2) 1.07643(16) 0.26273(14) 0.0277(5) Uani 0.91 1 d . . P B 1
F1C F 0.4643(2) 0.6795(3) 0.3990(2) 0.0399(8) Uani 0.6667 1 d . . P C 1
F2A F 0.7091(2) 0.5651(2) 0.49326(19) 0.0455(8) Uani 0.75 1 d . . P A 1
F2B F 0.94455(18) 1.08192(18) 0.1345(2) 0.0373(5) Uani 0.91 1 d . . P B 1
F2C F 0.3438(3) 0.6138(3) 0.2527(2) 0.0592(10) Uani 0.6667 1 d . . P C 1
F3A F 0.8757(3) 0.5571(3) 0.5513(2) 0.0513(9) Uani 0.75 1 d . . P A 1
F3B F 1.08532(19) 1.02208(17) 0.11293(18) 0.0321(5) Uani 0.91 1 d . . P B 1
F3C F 0.3693(3) 0.7799(3) 0.3507(3) 0.0631(12) Uani 0.6667 1 d . . P C 1
F4A F 1.1419(8) 0.6236(11) 0.3381(9) 0.089(4) Uani 0.25 1 d . . P D 2
F4B F 0.8791(19) 0.689(3) -0.137(2) 0.041(4) Uani 0.09 1 d . . P E 2
F4C F 0.4887(6) 1.0086(6) 0.1407(6) 0.062(2) Uani 0.3333 1 d D . P F 2
F5A F 1.0211(9) 0.4684(7) 0.2575(9) 0.067(3) Uani 0.25 1 d . . P D 2
F5B F 0.9107(18) 0.582(2) -0.0486(17) 0.041(4) Uani 0.09 1 d . . P E 2
F5C F 0.5710(5) 0.9448(5) 0.0308(4) 0.0442(17) Uani 0.3333 1 d D . P F 2
F6A F 1.0586(12) 0.5905(11) 0.1857(10) 0.092(5) Uani 0.25 1 d . . P D 2
F6B F 0.732(2) 0.575(4) -0.122(3) 0.041(4) Uani 0.09 1 d . . P E 2
F6C F 0.6699(6) 1.0516(5) 0.1791(4) 0.0494(18) Uani 0.3333 1 d D . P F 2
O1 O 0.68567(16) 0.55468(16) 0.18165(14) 0.0202(4) Uani 1 1 d . . . . .
O1A O 0.79339(17) 0.70488(16) 0.39025(14) 0.0221(5) Uani 1 1 d . . . . .
O1B O 0.89861(16) 0.89051(16) 0.22285(14) 0.0199(4) Uani 1 1 d . . . . .
O1C O 0.58339(16) 0.70111(16) 0.26753(14) 0.0217(5) Uani 1 1 d . . . . .
O2 O 0.77551(16) 0.90357(16) 0.36020(14) 0.0202(4) Uani 1 1 d . . . . .
O2A O 0.92485(16) 0.68949(17) 0.25843(15) 0.0234(5) Uani 1 1 d . . . . .
O2B O 0.77271(17) 0.67830(17) 0.07071(14) 0.0222(5) Uani 1 1 d . . . . .
O2C O 0.64995(16) 0.82698(17) 0.14903(14) 0.0224(5) Uani 1 1 d . . . . .
C1A C 0.8184(3) 0.6196(3) 0.5154(2) 0.0329(8) Uani 1 1 d . . . . .
H1AA H 0.857318 0.685968 0.576247 0.049 Uiso 0.25 1 calc R U P A 2
H1AB H 0.843929 0.556426 0.524547 0.049 Uiso 0.25 1 calc R U P A 2
H1AC H 0.736522 0.600636 0.505207 0.049 Uiso 0.25 1 calc R U P A 2
C1B C 1.0079(3) 1.0209(3) 0.1657(2) 0.0249(7) Uani 1 1 d . . . . .
H1BA H 1.060234 1.016551 0.123873 0.037 Uiso 0.09 1 calc R U P B 2
H1BB H 1.051262 1.056237 0.237811 0.037 Uiso 0.09 1 calc R U P B 2
H1BC H 0.960326 1.065699 0.146394 0.037 Uiso 0.09 1 calc R U P B 2
C1C C 0.4188(3) 0.7092(3) 0.3155(3) 0.0383(9) Uani 1 1 d . . . . .
H1CA H 0.424303 0.769069 0.376913 0.057 Uiso 0.3333 1 calc R U P C 2
H1CB H 0.429410 0.643990 0.333729 0.057 Uiso 0.3333 1 calc R U P C 2
H1CC H 0.343935 0.687885 0.266590 0.057 Uiso 0.3333 1 calc R U P C 2
C2A C 0.8458(3) 0.6444(3) 0.4225(2) 0.0245(7) Uani 1 1 d . . . . .
C2B C 0.9332(2) 0.9029(3) 0.1484(2) 0.0209(6) Uani 1 1 d . . . . .
C2C C 0.5100(3) 0.7509(3) 0.2675(2) 0.0247(7) Uani 1 1 d . . . . .
C3A C 0.9240(3) 0.6007(3) 0.3841(2) 0.0271(7) Uani 1 1 d . . . . .
H3A H 0.953862 0.551549 0.412589 0.032 Uiso 1 1 calc R U . . .
C3B C 0.9097(3) 0.8248(3) 0.0524(2) 0.0235(7) Uani 1 1 d . . . . .
H3B H 0.946669 0.846569 0.005867 0.028 Uiso 1 1 calc R U . . .
C3C C 0.5042(3) 0.8377(3) 0.2284(3) 0.0307(8) Uani 1 1 d . . . . .
H3C H 0.449997 0.875139 0.240168 0.037 Uiso 1 1 calc R U . . .
C4A C 0.9597(3) 0.6275(3) 0.3041(2) 0.0251(7) Uani 1 1 d . . . . .
C4B C 0.8340(3) 0.7151(3) 0.0203(2) 0.0232(7) Uani 1 1 d . . . . .
C4C C 0.5757(3) 0.8711(3) 0.1723(2) 0.0235(7) Uani 1 1 d . . . . .
C5A C 1.0493(3) 0.5800(3) 0.2700(3) 0.0396(9) Uani 1 1 d . . . . .
H5AA H 1.066763 0.530181 0.307923 0.059 Uiso 0.75 1 calc R U P D 1
H5AB H 1.118124 0.641574 0.283355 0.059 Uiso 0.75 1 calc R U P D 1
H5AC H 1.020909 0.537618 0.196888 0.059 Uiso 0.75 1 calc R U P D 1
C5B C 0.8264(4) 0.6348(3) -0.0812(3) 0.0323(8) Uani 1 1 d . . . . .
C5C C 0.5690(3) 0.9694(3) 0.1360(3) 0.0353(8) Uani 1 1 d D . . . .
H5CA H 0.489441 0.963527 0.108836 0.053 Uiso 0.6667 1 calc R U P F 1
H5CB H 0.606712 0.968878 0.082347 0.053 Uiso 0.6667 1 calc R U P F 1
H5CC H 0.606527 1.039553 0.193232 0.053 Uiso 0.6667 1 calc R U P F 1
C110 C 0.5086(2) 0.3791(2) 0.1631(2) 0.0205(6) Uani 1 1 d . . . . .
C111 C 0.5163(3) 0.4343(3) 0.2634(2) 0.0254(7) Uani 1 1 d . . . . .
H111 H 0.572900 0.504412 0.300343 0.030 Uiso 1 1 calc R U . . .
C112 C 0.4408(3) 0.3867(3) 0.3095(3) 0.0342(8) Uani 1 1 d . . . . .
H112 H 0.445769 0.424381 0.378150 0.041 Uiso 1 1 calc R U . . .
C113 C 0.3581(3) 0.2842(3) 0.2556(3) 0.0369(9) Uani 1 1 d . . . . .
H113 H 0.306767 0.251857 0.287543 0.044 Uiso 1 1 calc R U . . .
C114 C 0.3505(3) 0.2294(3) 0.1561(3) 0.0331(8) Uani 1 1 d . . . . .
H114 H 0.294277 0.159015 0.119562 0.040 Uiso 1 1 calc R U . . .
C115 C 0.4247(3) 0.2767(3) 0.1090(2) 0.0266(7) Uani 1 1 d . . . . .
H115 H 0.418324 0.239448 0.039827 0.032 Uiso 1 1 calc R U . . .
C120 C 0.6899(2) 0.3528(2) 0.0677(2) 0.0207(7) Uani 1 1 d . . . . .
C121 C 0.6716(3) 0.2459(3) 0.0724(3) 0.0323(8) Uani 1 1 d . . . . .
H121 H 0.612264 0.214913 0.097554 0.039 Uiso 1 1 calc R U . . .
C122 C 0.7405(3) 0.1833(3) 0.0402(3) 0.0403(9) Uani 1 1 d . . . . .
H122 H 0.727888 0.109663 0.043982 0.048 Uiso 1 1 calc R U . . .
C123 C 0.8255(3) 0.2257(3) 0.0035(2) 0.0362(9) Uani 1 1 d . . . . .
H123 H 0.871648 0.181987 -0.018529 0.043 Uiso 1 1 calc R U . . .
C124 C 0.8442(3) 0.3323(3) -0.0014(3) 0.0479(10) Uani 1 1 d . . . . .
H124 H 0.903158 0.362325 -0.027428 0.057 Uiso 1 1 calc R U . . .
C125 C 0.7773(3) 0.3964(3) 0.0314(3) 0.0404(9) Uani 1 1 d . . . . .
H125 H 0.791577 0.470632 0.028875 0.048 Uiso 1 1 calc R U . . .
C130 C 0.5321(2) 0.4571(2) -0.0094(2) 0.0175(6) Uani 1 1 d . . . . .
H13A H 0.586114 0.479519 -0.046940 0.021 Uiso 1 1 calc R U . . .
H13B H 0.477570 0.383071 -0.052886 0.021 Uiso 1 1 calc R U . . .
C210 C 0.7802(2) 1.0088(2) 0.5527(2) 0.0198(6) Uani 1 1 d . . . . .
C211 C 0.8272(3) 1.0947(3) 0.6459(2) 0.0271(7) Uani 1 1 d . . . . .
H211 H 0.889016 1.157257 0.653970 0.033 Uiso 1 1 calc R U . . .
C212 C 0.7842(3) 1.0893(3) 0.7269(2) 0.0393(9) Uani 1 1 d . . . . .
H212 H 0.816671 1.148094 0.790628 0.047 Uiso 1 1 calc R U . . .
C213 C 0.6947(3) 0.9992(4) 0.7153(3) 0.0451(11) Uani 1 1 d . . . . .
H213 H 0.665327 0.995596 0.771075 0.054 Uiso 1 1 calc R U . . .
C214 C 0.6471(3) 0.9136(3) 0.6227(3) 0.0428(10) Uani 1 1 d . . . . .
H214 H 0.584516 0.851948 0.614958 0.051 Uiso 1 1 calc R U . . .
C215 C 0.6898(3) 0.9170(3) 0.5415(2) 0.0307(8) Uani 1 1 d . . . . .
H215 H 0.657847 0.857161 0.478426 0.037 Uiso 1 1 calc R U . . .
C221 C 0.8005(2) 1.1301(2) 0.4105(2) 0.0199(6) Uani 1 1 d . . . . .
C222 C 0.7124(3) 1.1682(3) 0.4341(3) 0.0321(8) Uani 1 1 d . . . . .
H222 H 0.668937 1.134587 0.471188 0.038 Uiso 1 1 calc R U . . .
C223 C 0.6876(3) 1.2546(3) 0.4039(3) 0.0389(9) Uani 1 1 d . . . . .
H223 H 0.627330 1.279974 0.420467 0.047 Uiso 1 1 calc R U . . .
C224 C 0.7497(3) 1.3042(3) 0.3501(2) 0.0323(8) Uani 1 1 d . . . . .
H224 H 0.732210 1.363512 0.329489 0.039 Uiso 1 1 calc R U . . .
C225 C 0.8370(3) 1.2675(3) 0.3262(3) 0.0385(9) Uani 1 1 d . . . . .
H225 H 0.879904 1.301681 0.289050 0.046 Uiso 1 1 calc R U . . .
C226 C 0.8625(3) 1.1813(3) 0.3560(2) 0.0316(8) Uani 1 1 d . . . . .
H226 H 0.923049 1.156595 0.339120 0.038 Uiso 1 1 calc R U . . .
C230 C 0.9823(2) 1.0472(2) 0.4845(2) 0.0186(6) Uani 1 1 d . . . . .
H23A H 1.012644 1.058644 0.427959 0.022 Uiso 1 1 calc R U . . .
H23B H 1.014866 1.117955 0.542946 0.022 Uiso 1 1 calc R U . . .
H5BA H 0.847(3) 0.676(4) -0.127(4) 0.028 Uiso 0.91 1 d . U P G 1
H5BB H 0.861(3) 0.579(4) -0.073(3) 0.028 Uiso 0.91 1 d . U P H 1
H5BC H 0.754(4) 0.575(6) -0.122(5) 0.028 Uiso 0.91 1 d . U P I 1


_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
Er01 O1 2.2731(19) . ?
Er01 O1A 2.3309(19) . ?
Er01 O1B 2.3444(19) . ?
Er01 O1C 2.3502(19) . ?
Er01 O2 2.2622(18) . ?
Er01 O2A 2.3358(19) . ?
Er01 O2B 2.3499(18) . ?
Er01 O2C 2.3315(19) . ?
P1 O1 1.496(2) . ?
P1 C110 1.799(3) . ?
P1 C120 1.802(3) . ?
P1 C130 1.809(3) . ?
P2 O2 1.4964(19) . ?
P2 C210 1.791(3) . ?
P2 C221 1.801(3) . ?
P2 C230 1.804(3) . ?
F1A C1A 1.325(4) . ?
F1B C1B 1.324(3) . ?
F1C C1C 1.398(5) . ?
F2A C1A 1.328(4) . ?
F2B C1B 1.346(4) . ?
F2C C1C 1.321(4) . ?
F3A C1A 1.338(4) . ?
F3B C1B 1.353(3) . ?
F3C C1C 1.284(4) . ?
F4A C5A 1.249(10) . ?
F4B C5B 1.37(3) . ?
F4C C5C 1.248(6) . ?
F5A C5A 1.362(9) . ?
F5B C5B 1.46(2) . ?
F5C C5C 1.449(6) . ?
F6A C5A 1.267(11) . ?
F6B C5B 1.19(4) . ?
F6C C5C 1.355(6) . ?
O1A C2A 1.257(4) . ?
O1B C2B 1.259(3) . ?
O1C C2C 1.253(3) . ?
O2A C4A 1.261(4) . ?
O2B C4B 1.260(3) . ?
O2C C4C 1.269(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.527(4) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.528(4) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C2C 1.526(4) . ?
C2A C3A 1.390(4) . ?
C2B C3B 1.390(4) . ?
C2C C3C 1.393(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.404(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.411(4) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.394(4) . ?
C4A C5A 1.520(4) . ?
C4B C5B 1.509(4) . ?
C4C C5C 1.513(4) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5B H5BA 0.98(5) . ?
C5B H5BB 0.95(4) . ?
C5B H5BC 0.99(6) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C110 C111 1.386(4) . ?
C110 C115 1.395(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.388(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.389(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.376(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.386(4) . ?
C115 H115 0.9500 . ?
C120 C121 1.376(4) . ?
C120 C125 1.385(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.394(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.359(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.373(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.387(5) . ?
C125 H125 0.9500 . ?
C130 C130 1.529(5) 2_665 ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C210 C211 1.389(4) . ?
C210 C215 1.395(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.384(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.373(5) . ?
C213 H213 0.9500 . ?
C213 C214 1.382(5) . ?
C214 H214 0.9500 . ?
C214 C215 1.380(4) . ?
C215 H215 0.9500 . ?
C221 C222 1.393(4) . ?
C221 C226 1.394(4) . ?
C222 H222 0.9500 . ?
C222 C223 1.381(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.376(5) . ?
C224 H224 0.9500 . ?
C224 C225 1.375(5) . ?
C225 H225 0.9500 . ?
C225 C226 1.380(4) . ?
C226 H226 0.9500 . ?
C230 C230 1.538(5) 2_776 ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er01 O1A 78.31(7) . . ?
O1 Er01 O1B 142.62(7) . . ?
O1 Er01 O1C 72.01(7) . . ?
O1 Er01 O2A 78.91(7) . . ?
O1 Er01 O2B 72.73(7) . . ?
O1 Er01 O2C 111.48(7) . . ?
O1A Er01 O1B 118.28(7) . . ?
O1A Er01 O1C 74.91(7) . . ?
O1A Er01 O2A 72.38(7) . . ?
O1A Er01 O2B 140.64(7) . . ?
O1A Er01 O2C 140.20(7) . . ?
O1B Er01 O1C 142.16(7) . . ?
O1B Er01 O2B 74.96(7) . . ?
O2 Er01 O1 143.60(7) . . ?
O2 Er01 O1A 74.44(7) . . ?
O2 Er01 O1B 72.92(7) . . ?
O2 Er01 O1C 77.89(7) . . ?
O2 Er01 O2A 114.29(7) . . ?
O2 Er01 O2B 141.82(7) . . ?
O2 Er01 O2C 77.16(7) . . ?
O2A Er01 O1B 75.62(7) . . ?
O2A Er01 O1C 139.75(7) . . ?
O2A Er01 O2B 76.31(7) . . ?
O2B Er01 O1C 118.87(7) . . ?
O2C Er01 O1B 78.11(7) . . ?
O2C Er01 O1C 72.29(7) . . ?
O2C Er01 O2A 146.13(7) . . ?
O2C Er01 O2B 76.51(7) . . ?
O1 P1 C110 110.40(12) . . ?
O1 P1 C120 110.35(13) . . ?
O1 P1 C130 112.52(13) . . ?
C110 P1 C120 109.74(14) . . ?
C110 P1 C130 108.74(13) . . ?
C120 P1 C130 104.93(13) . . ?
O2 P2 C210 109.80(13) . . ?
O2 P2 C221 113.42(12) . . ?
O2 P2 C230 111.86(12) . . ?
C210 P2 C221 107.04(13) . . ?
C210 P2 C230 107.98(13) . . ?
C221 P2 C230 106.48(13) . . ?
P1 O1 Er01 154.32(13) . . ?
C2A O1A Er01 132.93(19) . . ?
C2B O1B Er01 132.05(19) . . ?
C2C O1C Er01 132.0(2) . . ?
P2 O2 Er01 158.64(12) . . ?
C4A O2A Er01 133.53(19) . . ?
C4B O2B Er01 134.84(19) . . ?
C4C O2C Er01 130.12(19) . . ?
F1A C1A F2A 107.6(3) . . ?
F1A C1A F3A 107.0(3) . . ?
F1A C1A C2A 110.5(3) . . ?
F2A C1A F3A 106.8(3) . . ?
F2A C1A C2A 110.5(3) . . ?
F3A C1A C2A 114.1(3) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
F1B C1B F2B 107.0(2) . . ?
F1B C1B F3B 106.8(2) . . ?
F1B C1B C2B 113.0(2) . . ?
F2B C1B F3B 106.0(2) . . ?
F2B C1B C2B 110.4(2) . . ?
F3B C1B C2B 113.2(2) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
F1C C1C C2C 110.9(3) . . ?
F2C C1C F1C 102.7(3) . . ?
F2C C1C C2C 111.0(3) . . ?
F3C C1C F1C 104.5(3) . . ?
F3C C1C F2C 110.8(4) . . ?
F3C C1C C2C 116.0(3) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
O1A C2A C1A 113.9(3) . . ?
O1A C2A C3A 127.6(3) . . ?
C3A C2A C1A 118.5(3) . . ?
O1B C2B C1B 115.1(3) . . ?
O1B C2B C3B 128.8(3) . . ?
C3B C2B C1B 116.1(3) . . ?
O1C C2C C1C 114.8(3) . . ?
O1C C2C C3C 126.7(3) . . ?
C3C C2C C1C 118.5(3) . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.4(3) . . ?
C4A C3A H3A 119.3 . . ?
C2B C3B H3B 118.2 . . ?
C2B C3B C4B 123.6(3) . . ?
C4B C3B H3B 118.2 . . ?
C2C C3C H3C 119.0 . . ?
C2C C3C C4C 121.9(3) . . ?
C4C C3C H3C 119.0 . . ?
O2A C4A C3A 125.4(3) . . ?
O2A C4A C5A 116.7(3) . . ?
C3A C4A C5A 117.8(3) . . ?
O2B C4B C3B 124.9(3) . . ?
O2B C4B C5B 117.0(3) . . ?
C3B C4B C5B 118.1(3) . . ?
O2C C4C C3C 125.7(3) . . ?
O2C C4C C5C 114.9(3) . . ?
C3C C4C C5C 119.4(3) . . ?
F4A C5A F5A 105.4(8) . . ?
F4A C5A F6A 111.6(9) . . ?
F4A C5A C4A 110.3(5) . . ?
F5A C5A C4A 109.8(5) . . ?
F6A C5A F5A 107.4(8) . . ?
F6A C5A C4A 112.1(5) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
F4B C5B F5B 99.2(15) . . ?
F4B C5B C4B 111.6(12) . . ?
F5B C5B C4B 100.1(9) . . ?
F6B C5B F4B 118(2) . . ?
F6B C5B F5B 117(2) . . ?
F6B C5B C4B 110.0(15) . . ?
C4B C5B H5BA 111(3) . . ?
C4B C5B H5BB 111(2) . . ?
C4B C5B H5BC 120(3) . . ?
H5BA C5B H5BB 119(4) . . ?
H5BA C5B H5BC 106(5) . . ?
H5BB C5B H5BC 89(4) . . ?
F4C C5C F5C 105.3(5) . . ?
F4C C5C F6C 111.0(5) . . ?
F4C C5C C4C 120.5(4) . . ?
F5C C5C C4C 111.0(3) . . ?
F6C C5C F5C 97.7(4) . . ?
F6C C5C C4C 108.8(4) . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C111 C110 P1 117.8(2) . . ?
C111 C110 C115 119.9(3) . . ?
C115 C110 P1 122.3(2) . . ?
C110 C111 H111 120.2 . . ?
C110 C111 C112 119.6(3) . . ?
C112 C111 H111 120.2 . . ?
C111 C112 H112 119.9 . . ?
C111 C112 C113 120.3(3) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.1(3) . . ?
C115 C114 H114 119.9 . . ?
C110 C115 H115 120.0 . . ?
C114 C115 C110 120.0(3) . . ?
C114 C115 H115 120.0 . . ?
C121 C120 P1 124.9(2) . . ?
C121 C120 C125 119.1(3) . . ?
C125 C120 P1 116.0(2) . . ?
C120 C121 H121 120.1 . . ?
C120 C121 C122 119.7(3) . . ?
C122 C121 H121 120.1 . . ?
C121 C122 H122 119.4 . . ?
C123 C122 C121 121.1(3) . . ?
C123 C122 H122 119.4 . . ?
C122 C123 H123 120.3 . . ?
C122 C123 C124 119.4(3) . . ?
C124 C123 H123 120.3 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.3(4) . . ?
C125 C124 H124 119.9 . . ?
C120 C125 C124 120.3(3) . . ?
C120 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
P1 C130 H13A 109.0 . . ?
P1 C130 H13B 109.0 . . ?
C130 C130 P1 112.9(2) 2_665 . ?
C130 C130 H13A 109.0 2_665 . ?
C130 C130 H13B 109.0 2_665 . ?
H13A C130 H13B 107.8 . . ?
C211 C210 P2 121.9(2) . . ?
C211 C210 C215 119.6(3) . . ?
C215 C210 P2 118.6(2) . . ?
C210 C211 H211 119.9 . . ?
C212 C211 C210 120.1(3) . . ?
C212 C211 H211 119.9 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 120.1(3) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 119.9 . . ?
C212 C213 C214 120.1(3) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 119.7 . . ?
C215 C214 C213 120.6(4) . . ?
C215 C214 H214 119.7 . . ?
C210 C215 H215 120.2 . . ?
C214 C215 C210 119.5(3) . . ?
C214 C215 H215 120.2 . . ?
C222 C221 P2 121.1(2) . . ?
C222 C221 C226 118.3(3) . . ?
C226 C221 P2 120.6(2) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 C221 120.5(3) . . ?
C223 C222 H222 119.8 . . ?
C222 C223 H223 119.8 . . ?
C224 C223 C222 120.5(3) . . ?
C224 C223 H223 119.8 . . ?
C223 C224 H224 120.1 . . ?
C225 C224 C223 119.8(3) . . ?
C225 C224 H224 120.1 . . ?
C224 C225 H225 119.9 . . ?
C224 C225 C226 120.3(3) . . ?
C226 C225 H225 119.9 . . ?
C221 C226 H226 119.6 . . ?
C225 C226 C221 120.7(3) . . ?
C225 C226 H226 119.6 . . ?
P2 C230 H23A 109.4 . . ?
P2 C230 H23B 109.4 . . ?
C230 C230 P2 111.1(3) 2_776 . ?
C230 C230 H23A 109.4 2_776 . ?
C230 C230 H23B 109.4 2_776 . ?
H23A C230 H23B 108.0 . . ?

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
Er01 O1A C2A C1A -164.70(19) . . . . ?
Er01 O1A C2A C3A 16.1(5) . . . . ?
Er01 O1B C2B C1B 168.52(18) . . . . ?
Er01 O1B C2B C3B -9.3(5) . . . . ?
Er01 O1C C2C C1C -165.8(2) . . . . ?
Er01 O1C C2C C3C 14.6(5) . . . . ?
Er01 O2A C4A C3A -21.8(5) . . . . ?
Er01 O2A C4A C5A 159.2(2) . . . . ?
Er01 O2B C4B C3B -10.0(5) . . . . ?
Er01 O2B C4B C5B 169.2(2) . . . . ?
Er01 O2C C4C C3C -32.7(4) . . . . ?
Er01 O2C C4C C5C 146.2(2) . . . . ?
P1 C110 C111 C112 -179.7(2) . . . . ?
P1 C110 C115 C114 179.1(2) . . . . ?
P1 C120 C121 C122 -179.5(3) . . . . ?
P1 C120 C125 C124 -179.7(3) . . . . ?
P2 C210 C211 C212 178.2(2) . . . . ?
P2 C210 C215 C214 -177.5(3) . . . . ?
P2 C221 C222 C223 -177.3(3) . . . . ?
P2 C221 C226 C225 177.3(3) . . . . ?
F1A C1A C2A O1A -58.1(4) . . . . ?
F1A C1A C2A C3A 121.1(3) . . . . ?
F1B C1B C2B O1B 28.0(4) . . . . ?
F1B C1B C2B C3B -153.9(3) . . . . ?
F1C C1C C2C O1C 36.3(4) . . . . ?
F1C C1C C2C C3C -144.0(3) . . . . ?
F2A C1A C2A O1A 60.9(4) . . . . ?
F2A C1A C2A C3A -119.8(3) . . . . ?
F2B C1B C2B O1B -91.8(3) . . . . ?
F2B C1B C2B C3B 86.3(3) . . . . ?
F2C C1C C2C O1C -77.2(4) . . . . ?
F2C C1C C2C C3C 102.5(4) . . . . ?
F3A C1A C2A O1A -178.7(3) . . . . ?
F3A C1A C2A C3A 0.5(4) . . . . ?
F3B C1B C2B O1B 149.5(3) . . . . ?
F3B C1B C2B C3B -32.3(4) . . . . ?
F3C C1C C2C O1C 155.3(3) . . . . ?
F3C C1C C2C C3C -25.1(5) . . . . ?
O1 P1 C110 C111 -1.7(3) . . . . ?
O1 P1 C110 C115 178.0(2) . . . . ?
O1 P1 C120 C121 126.5(3) . . . . ?
O1 P1 C120 C125 -52.7(3) . . . . ?
O1 P1 C130 C130 -53.4(3) . . . 2_665 ?
O1A C2A C3A C4A 4.3(5) . . . . ?
O1B C2B C3B C4B 3.8(5) . . . . ?
O1C C2C C3C C4C 7.7(5) . . . . ?
O2 P2 C210 C211 172.0(2) . . . . ?
O2 P2 C210 C215 -9.5(3) . . . . ?
O2 P2 C221 C222 95.2(3) . . . . ?
O2 P2 C221 C226 -82.1(3) . . . . ?
O2 P2 C230 C230 -55.6(3) . . . 2_776 ?
O2A C4A C5A F4A 110.9(9) . . . . ?
O2A C4A C5A F5A -133.4(6) . . . . ?
O2A C4A C5A F6A -14.1(9) . . . . ?
O2B C4B C5B F4B 168.3(13) . . . . ?
O2B C4B C5B F5B -87.5(11) . . . . ?
O2B C4B C5B F6B 36(2) . . . . ?
O2C C4C C5C F4C 169.1(5) . . . . ?
O2C C4C C5C F5C 45.4(4) . . . . ?
O2C C4C C5C F6C -61.0(4) . . . . ?
C1A C2A C3A C4A -174.8(3) . . . . ?
C1B C2B C3B C4B -174.0(3) . . . . ?
C1C C2C C3C C4C -171.9(3) . . . . ?
C2A C3A C4A O2A -1.6(5) . . . . ?
C2A C3A C4A C5A 177.4(3) . . . . ?
C2B C3B C4B O2B 6.0(5) . . . . ?
C2B C3B C4B C5B -173.1(3) . . . . ?
C2C C3C C4C O2C 1.7(5) . . . . ?
C2C C3C C4C C5C -177.2(3) . . . . ?
C3A C4A C5A F4A -68.2(9) . . . . ?
C3A C4A C5A F5A 47.5(7) . . . . ?
C3A C4A C5A F6A 166.8(8) . . . . ?
C3B C4B C5B F4B -12.5(13) . . . . ?
C3B C4B C5B F5B 91.8(11) . . . . ?
C3B C4B C5B F6B -145(2) . . . . ?
C3C C4C C5C F4C -11.9(6) . . . . ?
C3C C4C C5C F5C -135.6(4) . . . . ?
C3C C4C C5C F6C 118.0(4) . . . . ?
C110 P1 O1 Er01 -116.8(3) . . . . ?
C110 P1 C120 C121 4.6(3) . . . . ?
C110 P1 C120 C125 -174.5(2) . . . . ?
C110 P1 C130 C130 69.2(3) . . . 2_665 ?
C110 C111 C112 C113 0.1(5) . . . . ?
C111 C110 C115 C114 -1.2(4) . . . . ?
C111 C112 C113 C114 -0.1(5) . . . . ?
C112 C113 C114 C115 -0.5(5) . . . . ?
C113 C114 C115 C110 1.2(5) . . . . ?
C115 C110 C111 C112 0.6(4) . . . . ?
C120 P1 O1 Er01 121.7(3) . . . . ?
C120 P1 C110 C111 120.1(2) . . . . ?
C120 P1 C110 C115 -60.2(3) . . . . ?
C120 P1 C130 C130 -173.4(3) . . . 2_665 ?
C120 C121 C122 C123 -0.3(5) . . . . ?
C121 C120 C125 C124 1.1(5) . . . . ?
C121 C122 C123 C124 0.3(6) . . . . ?
C122 C123 C124 C125 0.4(6) . . . . ?
C123 C124 C125 C120 -1.1(6) . . . . ?
C125 C120 C121 C122 -0.4(5) . . . . ?
C130 P1 O1 Er01 4.9(3) . . . . ?
C130 P1 C110 C111 -125.6(2) . . . . ?
C130 P1 C110 C115 54.1(3) . . . . ?
C130 P1 C120 C121 -112.0(3) . . . . ?
C130 P1 C120 C125 68.8(3) . . . . ?
C210 P2 O2 Er01 -126.1(3) . . . . ?
C210 P2 C221 C222 -26.1(3) . . . . ?
C210 P2 C221 C226 156.7(3) . . . . ?
C210 P2 C230 C230 65.3(3) . . . 2_776 ?
C210 C211 C212 C213 -0.2(5) . . . . ?
C211 C210 C215 C214 1.1(5) . . . . ?
C211 C212 C213 C214 -0.1(5) . . . . ?
C212 C213 C214 C215 0.9(5) . . . . ?
C213 C214 C215 C210 -1.3(5) . . . . ?
C215 C210 C211 C212 -0.3(5) . . . . ?
C221 P2 O2 Er01 114.2(3) . . . . ?
C221 P2 C210 C211 -64.5(3) . . . . ?
C221 P2 C210 C215 114.1(3) . . . . ?
C221 P2 C230 C230 180.0(3) . . . 2_776 ?
C221 C222 C223 C224 0.0(6) . . . . ?
C222 C221 C226 C225 0.0(5) . . . . ?
C222 C223 C224 C225 -0.1(6) . . . . ?
C223 C224 C225 C226 0.0(5) . . . . ?
C224 C225 C226 C221 0.0(5) . . . . ?
C226 C221 C222 C223 0.0(5) . . . . ?
C230 P2 O2 Er01 -6.3(4) . . . . ?
C230 P2 C210 C211 49.8(3) . . . . ?
C230 P2 C210 C215 -131.7(2) . . . . ?
C230 P2 C221 C222 -141.4(3) . . . . ?
C230 P2 C221 C226 41.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_AcacDppeo_a
_database_code_depnum_ccdc_archive 'CCDC 2381913'
loop_
_audit_author_name
_audit_author_address
'Deborah de Alencar Simoni'
;Institute of Chemistry, State University of Campinas, Campinas
Brazil
;
#Added by publCIF



_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_publcif_datablock.id            {f6da659a-3623-419a-8579-c4d9cb689460}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H70 O16 P2 Yb2'
_chemical_formula_weight         1407.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8843(10)
_cell_length_b                   12.0573(10)
_cell_length_c                   12.1748(10)
_cell_angle_alpha                116.489(2)
_cell_angle_beta                 94.107(2)
_cell_angle_gamma                91.258(2)
_cell_volume                     1423.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.25

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.387
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            33326
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         29.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7726
_reflns_number_gt                7549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+1.4232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7726
_refine_ls_number_parameters     355
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0129
_refine_ls_wR_factor_ref         0.0344
_refine_ls_wR_factor_gt          0.0342
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.82453(2) 0.44654(2) 0.28755(2) 0.00967(2) Uani 1 1 d . . . . .
P1 P 0.56466(3) 0.63793(3) 0.44067(3) 0.00951(6) Uani 1 1 d . . . . .
O1 O 0.68762(9) 0.59119(9) 0.39951(10) 0.01363(19) Uani 1 1 d . . . . .
O3 O 0.85494(9) 0.46026(9) 0.48883(9) 0.01156(18) Uani 1 1 d D . . . .
H3A H 0.8775(17) 0.5237(11) 0.5493(13) 0.017 Uiso 1 1 d D U . . .
H3B H 0.9002(16) 0.4097(14) 0.4923(18) 0.017 Uiso 1 1 d D U . . .
O4 O 0.62802(10) 0.37118(10) 0.19234(10) 0.0157(2) Uani 1 1 d . . . . .
O5 O 0.79122(10) 0.25421(10) 0.28274(10) 0.0149(2) Uani 1 1 d . . . . .
O6 O 0.85555(10) 0.31715(10) 0.08672(10) 0.0155(2) Uani 1 1 d . . . . .
O7 O 1.02173(9) 0.37525(10) 0.29023(10) 0.01373(19) Uani 1 1 d . . . . .
O8 O 0.95527(10) 0.62604(10) 0.40686(10) 0.01384(19) Uani 1 1 d . . . . .
O9 O 0.81825(10) 0.56369(10) 0.18360(10) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.57920(13) 0.80369(13) 0.53232(13) 0.0125(2) Uani 1 1 d . . . . .
C2 C 0.6782(2) 0.86791(17) 0.5193(2) 0.0399(6) Uani 1 1 d . . . . .
H2 H 0.7380 0.8241 0.4653 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6916(2) 0.99657(18) 0.5847(2) 0.0459(6) Uani 1 1 d . . . . .
H3 H 0.7603 1.0398 0.5742 0.055 Uiso 1 1 calc R U . . .
C4 C 0.60819(18) 1.06104(15) 0.66298(18) 0.0271(4) Uani 1 1 d . . . . .
H4 H 0.6181 1.1489 0.7078 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5100(3) 0.9980(2) 0.6764(3) 0.0625(9) Uani 1 1 d . . . . .
H5 H 0.4508 1.0425 0.7310 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4945(2) 0.86926(18) 0.6115(3) 0.0527(8) Uani 1 1 d . . . . .
H6 H 0.4253 0.8267 0.6220 0.063 Uiso 1 1 calc R U . . .
C7 C 0.44956(13) 0.61042(13) 0.31600(13) 0.0112(2) Uani 1 1 d . . . . .
C8 C 0.48730(14) 0.60420(14) 0.20615(13) 0.0146(3) Uani 1 1 d . . . . .
H8 H 0.5726 0.6063 0.1949 0.018 Uiso 1 1 calc R U . . .
C9 C 0.39912(15) 0.59495(14) 0.11335(14) 0.0177(3) Uani 1 1 d . . . . .
H9 H 0.4247 0.5917 0.0390 0.021 Uiso 1 1 calc R U . . .
C10 C 0.27430(15) 0.59046(15) 0.12836(15) 0.0194(3) Uani 1 1 d . . . . .
H10 H 0.2148 0.5852 0.0650 0.023 Uiso 1 1 calc R U . . .
C11 C 0.23652(15) 0.59368(17) 0.23600(16) 0.0222(3) Uani 1 1 d . . . . .
H11 H 0.1510 0.5885 0.2456 0.027 Uiso 1 1 calc R U . . .
C12 C 0.32402(14) 0.60452(15) 0.33039(14) 0.0179(3) Uani 1 1 d . . . . .
H12 H 0.2980 0.6079 0.4046 0.021 Uiso 1 1 calc R U . . .
C13 C 0.45541(16) 0.25089(17) 0.05994(18) 0.0252(3) Uani 1 1 d . . . . .
H13A H 0.4684 0.2294 -0.0259 0.038 Uiso 1 1 calc R U . . .
H13B H 0.4154 0.3298 0.0964 0.038 Uiso 1 1 calc R U . . .
H13C H 0.4027 0.1854 0.0628 0.038 Uiso 1 1 calc R U . . .
C14 C 0.57842(14) 0.26335(14) 0.13177(14) 0.0163(3) Uani 1 1 d . . . . .
C15 C 0.62866(16) 0.15511(14) 0.12692(15) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.5906 0.0770 0.0692 0.025 Uiso 1 1 calc R U . . .
C16 C 0.73178(14) 0.15689(14) 0.20286(14) 0.0160(3) Uani 1 1 d . . . . .
C17 C 0.77552(16) 0.03494(14) 0.19286(17) 0.0231(3) Uani 1 1 d . . . . .
H17A H 0.7265 -0.0338 0.1250 0.035 Uiso 1 1 calc R U . . .
H17B H 0.7657 0.0304 0.2701 0.035 Uiso 1 1 calc R U . . .
H17C H 0.8627 0.0291 0.1769 0.035 Uiso 1 1 calc R U . . .
C18 C 0.87887(17) 0.13644(16) -0.09611(15) 0.0240(3) Uani 1 1 d . . . . .
H18A H 0.8863 0.1813 -0.1457 0.036 Uiso 1 1 calc R U . . .
H18B H 0.7930 0.1054 -0.1045 0.036 Uiso 1 1 calc R U . . .
H18C H 0.9323 0.0664 -0.1248 0.036 Uiso 1 1 calc R U . . .
C19 C 0.91745(14) 0.22307(14) 0.03761(13) 0.0155(3) Uani 1 1 d . . . . .
C20 C 1.01907(14) 0.19608(14) 0.09798(14) 0.0169(3) Uani 1 1 d . . . . .
H20 H 1.0562 0.1197 0.0549 0.020 Uiso 1 1 calc R U . . .
C21 C 1.06806(13) 0.27539(14) 0.21754(14) 0.0145(3) Uani 1 1 d . . . . .
C22 C 1.18772(16) 0.24568(17) 0.26655(16) 0.0252(4) Uani 1 1 d . . . . .
H22A H 1.2065 0.1603 0.2123 0.038 Uiso 1 1 calc R U . . .
H22B H 1.1798 0.2544 0.3497 0.038 Uiso 1 1 calc R U . . .
H22C H 1.2545 0.3031 0.2695 0.038 Uiso 1 1 calc R U . . .
C23 C 1.04422(19) 0.83041(16) 0.51635(17) 0.0275(4) Uani 1 1 d . . . . .
H23A H 1.1280 0.8044 0.5227 0.041 Uiso 1 1 calc R U . . .
H23B H 1.0045 0.8448 0.5910 0.041 Uiso 1 1 calc R U . . .
H23C H 1.0480 0.9072 0.5074 0.041 Uiso 1 1 calc R U . . .
C24 C 0.97055(14) 0.73008(13) 0.40557(14) 0.0146(3) Uani 1 1 d . . . . .
C25 C 0.92598(14) 0.75667(14) 0.31006(14) 0.0165(3) Uani 1 1 d . . . . .
H25 H 0.9444 0.8374 0.3178 0.020 Uiso 1 1 calc R U . . .
C26 C 0.85555(14) 0.67115(14) 0.20322(14) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.8208(2) 0.70836(18) 0.10316(19) 0.0337(5) Uani 1 1 d . . . . .
H27A H 0.8644 0.6591 0.0307 0.051 Uiso 1 1 calc R U . . .
H27B H 0.8438 0.7967 0.1326 0.051 Uiso 1 1 calc R U . . .
H27C H 0.7316 0.6935 0.0809 0.051 Uiso 1 1 calc R U . . .
C29 C 0.50391(14) 0.57132(13) 0.53400(13) 0.0130(3) Uani 1 1 d . . . . .
H29A H 0.5578 0.5996 0.6118 0.016 Uiso 1 1 calc R U . . .
H29B H 0.4206 0.6008 0.5552 0.016 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O9 2.2778(11) . ?
Yb1 O6 2.2945(11) . ?
Yb1 O5 2.3134(11) . ?
Yb1 O4 2.3160(11) . ?
Yb1 O1 2.3249(10) . ?
Yb1 O7 2.3330(10) . ?
Yb1 O8 2.3629(10) . ?
Yb1 O3 2.3794(10) . ?
P1 O1 1.4958(10) . ?
P1 C1 1.7988(14) . ?
P1 C7 1.8010(14) . ?
P1 C29 1.8088(15) . ?
O3 H3A 0.807(9) . ?
O3 H3B 0.806(9) . ?
O4 C14 1.2580(18) . ?
O5 C16 1.2648(18) . ?
O6 C19 1.2587(18) . ?
O7 C21 1.2756(18) . ?
O8 C24 1.2690(18) . ?
O9 C26 1.2599(18) . ?
C1 C2 1.372(2) . ?
C1 C6 1.372(2) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(2) . ?
C7 C8 1.3977(19) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.512(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.404(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.511(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.511(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.408(2) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.510(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.507(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.396(2) . ?
C25 C26 1.403(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.502(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C29 1.537(3) 2_666 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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
O9 Yb1 O6 72.94(4) . . ?
O9 Yb1 O5 148.12(4) . . ?
O6 Yb1 O5 79.01(4) . . ?
O9 Yb1 O4 85.51(4) . . ?
O6 Yb1 O4 75.63(4) . . ?
O5 Yb1 O4 72.93(4) . . ?
O9 Yb1 O1 80.36(4) . . ?
O6 Yb1 O1 139.63(4) . . ?
O5 Yb1 O1 113.70(4) . . ?
O4 Yb1 O1 72.56(4) . . ?
O9 Yb1 O7 109.58(4) . . ?
O6 Yb1 O7 73.44(4) . . ?
O5 Yb1 O7 75.66(4) . . ?
O4 Yb1 O7 139.25(4) . . ?
O1 Yb1 O7 145.54(4) . . ?
O9 Yb1 O8 73.56(4) . . ?
O6 Yb1 O8 121.46(4) . . ?
O5 Yb1 O8 135.93(4) . . ?
O4 Yb1 O8 145.60(4) . . ?
O1 Yb1 O8 77.16(4) . . ?
O7 Yb1 O8 74.59(4) . . ?
O9 Yb1 O3 142.66(4) . . ?
O6 Yb1 O3 141.01(4) . . ?
O5 Yb1 O3 68.97(4) . . ?
O4 Yb1 O3 113.56(4) . . ?
O1 Yb1 O3 75.87(4) . . ?
O7 Yb1 O3 77.45(4) . . ?
O8 Yb1 O3 73.35(4) . . ?
O1 P1 C1 109.64(6) . . ?
O1 P1 C7 113.87(6) . . ?
C1 P1 C7 105.46(6) . . ?
O1 P1 C29 111.99(6) . . ?
C1 P1 C29 107.59(7) . . ?
C7 P1 C29 107.92(7) . . ?
P1 O1 Yb1 156.21(7) . . ?
Yb1 O3 H3A 123.3(14) . . ?
Yb1 O3 H3B 112.8(14) . . ?
H3A O3 H3B 104.3(16) . . ?
C14 O4 Yb1 133.08(10) . . ?
C16 O5 Yb1 130.64(10) . . ?
C19 O6 Yb1 133.00(10) . . ?
C21 O7 Yb1 131.39(9) . . ?
C24 O8 Yb1 133.61(10) . . ?
C26 O9 Yb1 137.27(10) . . ?
C2 C1 C6 118.50(15) . . ?
C2 C1 P1 118.12(12) . . ?
C6 C1 P1 123.36(13) . . ?
C1 C2 C3 120.53(18) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.88(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.89(17) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 121.16(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.04(19) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.66(13) . . ?
C12 C7 P1 121.24(11) . . ?
C8 C7 P1 118.92(11) . . ?
C9 C8 C7 119.62(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.63(14) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.90(14) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.03(15) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.13(14) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C15 124.80(14) . . ?
O4 C14 C13 116.95(14) . . ?
C15 C14 C13 118.25(14) . . ?
C16 C15 C14 123.09(14) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
O5 C16 C15 124.79(14) . . ?
O5 C16 C17 116.51(14) . . ?
C15 C16 C17 118.68(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C20 124.52(14) . . ?
O6 C19 C18 116.16(14) . . ?
C20 C19 C18 119.31(13) . . ?
C21 C20 C19 123.51(14) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
O7 C21 C20 125.28(14) . . ?
O7 C21 C22 115.80(13) . . ?
C20 C21 C22 118.89(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 C25 125.08(14) . . ?
O8 C24 C23 116.11(14) . . ?
C25 C24 C23 118.81(14) . . ?
C24 C25 C26 123.83(14) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
O9 C26 C25 125.02(14) . . ?
O9 C26 C27 116.40(14) . . ?
C25 C26 C27 118.58(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C29 P1 111.36(13) 2_666 . ?
C29 C29 H29A 109.4 2_666 . ?
P1 C29 H29A 109.4 . . ?
C29 C29 H29B 109.4 2_666 . ?
P1 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6





_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_hfadppbo_a
_database_code_depnum_ccdc_archive 'CCDC 2381911'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo, Sao Paulo
Brazil
;
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H31 F18 O8 P2 Yb'
_chemical_formula_sum            'C43 H31 F18 O8 P2 Yb'
_chemical_formula_weight         1252.66
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1953(10)
_cell_length_b                   13.2045(10)
_cell_length_c                   15.0669(10)
_cell_angle_alpha                91.991(2)
_cell_angle_beta                 102.513(2)
_cell_angle_gamma                108.947(2)
_cell_volume                     2408.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0573 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1230
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -2.00 0.2000
-1.00 2.00 -1.00 0.0060
-1.00 0.00 1.00 0.0100
1.00 0.00 2.00 0.0570
1.00 -2.00 1.00 0.0050
1.00 0.00 -1.00 0.0070

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22679
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7604
_reflns_number_total             9030
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9030
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+0.6502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1A-F1A
 1.29 with sigma of 0.02
 C1A-F3A
 1.36 with sigma of 0.02
 C1A-F2A
 1.27 with sigma of 0.02
 C1A-F1A \\sim C1A-F3A \\sim C1A-F2A
 with sigma of 0.02
 F1A-F3A \\sim F3A-F2A \\sim F2A-F1A
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
F1A \\sim C1A \\sim F3A \\sim F2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 F2A, F1A, C1A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C130(H13A,H13B), C131(H13C,H13D), C230(H23A,H23B), C231(H23C,H23D)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C3C(H3C), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C121(H121), C122(H122), C123(H123), C124(H124), C125(H125),
 C211(H211), C212(H212), C213(H213), C214(H214), C215(H215), C221(H221),
 C222(H222), C223(H223), C224(H224), C225(H225)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.74863(2) 0.24370(2) 0.74195(2) 0.01757(6) Uani 1 1 d . . . . .
P1 P 0.45056(10) 0.16388(9) 0.65597(7) 0.0246(3) Uani 1 1 d . . . . .
P2 P 0.78492(9) 0.51637(8) 0.83223(7) 0.0172(2) Uani 1 1 d . . . . .
F1B F 0.9748(5) 0.0365(3) 0.9100(3) 0.126(2) Uani 1 1 d . . . . .
F1C F 0.6565(4) -0.1355(3) 0.7693(4) 0.114(2) Uani 1 1 d . . . . .
F2B F 0.9519(3) 0.1386(3) 1.0119(2) 0.0760(12) Uani 1 1 d . . . . .
F2C F 0.4928(4) -0.1424(3) 0.7566(3) 0.0825(13) Uani 1 1 d . . . . .
F3B F 1.1068(3) 0.1701(3) 0.9843(2) 0.0732(12) Uani 1 1 d . . . . .
F3C F 0.5895(4) -0.1529(3) 0.8851(3) 0.0810(13) Uani 1 1 d . . . . .
F4A F 0.8500(4) -0.0322(3) 0.5804(3) 0.0748(12) Uani 1 1 d . . . . .
F4B F 1.1538(3) 0.5029(3) 0.7670(3) 0.0745(11) Uani 1 1 d . . . . .
F4C F 0.6283(4) 0.1499(3) 1.0795(2) 0.0789(13) Uani 1 1 d . . . . .
F5A F 0.9993(3) 0.0967(4) 0.6231(3) 0.0960(17) Uani 1 1 d . . . . .
F5B F 1.0847(4) 0.4057(4) 0.6376(3) 0.1015(15) Uani 1 1 d . . . . .
F5C F 0.6376(3) 0.3016(3) 1.0310(2) 0.0608(10) Uani 1 1 d . . . . .
F6A F 0.9146(4) 0.0591(3) 0.4831(2) 0.0805(14) Uani 1 1 d . . . . .
F6B F 1.2031(3) 0.3691(3) 0.7369(3) 0.0817(13) Uani 1 1 d . . . . .
F6C F 0.7840(3) 0.2650(3) 1.0772(2) 0.0705(11) Uani 1 1 d . . . . .
O1 O 0.5709(2) 0.2277(2) 0.69179(19) 0.0244(7) Uani 1 1 d . . . . .
O1A O 0.7349(3) 0.3010(2) 0.59487(18) 0.0283(7) Uani 1 1 d . . . . .
O1B O 0.8693(3) 0.1950(2) 0.85287(18) 0.0251(7) Uani 1 1 d . . . . .
O1C O 0.6532(3) 0.0655(2) 0.75906(19) 0.0263(7) Uani 1 1 d . . . . .
O2 O 0.7737(2) 0.4162(2) 0.77608(17) 0.0203(6) Uani 1 1 d . . . . .
O2A O 0.8038(2) 0.1319(2) 0.65350(18) 0.0230(7) Uani 1 1 d . . . . .
O2B O 0.9332(3) 0.3414(2) 0.7342(2) 0.0263(7) Uani 1 1 d . . . . .
O2C O 0.7001(3) 0.2501(2) 0.88340(18) 0.0255(7) Uani 1 1 d . . . . .
C1B C 0.9990(5) 0.1342(4) 0.9444(3) 0.0455(15) Uani 1 1 d . . . . .
C1C C 0.5931(6) -0.1047(4) 0.8102(4) 0.0484(15) Uani 1 1 d . . . . .
C2A C 0.7760(5) 0.2880(4) 0.5304(3) 0.0352(12) Uani 1 1 d . . . . .
C2B C 0.9683(4) 0.2024(4) 0.8706(3) 0.0316(11) Uani 1 1 d . . . . .
C2C C 0.6324(4) 0.0204(4) 0.8275(3) 0.0317(11) Uani 1 1 d . . . . .
C3A C 0.8297(4) 0.2148(4) 0.5189(3) 0.0343(12) Uani 1 1 d . . . . .
H3A H 0.860507 0.214567 0.467519 0.041 Uiso 1 1 calc R U . . .
C3B C 1.0494(4) 0.2642(4) 0.8299(3) 0.0349(12) Uani 1 1 d . . . . .
H3B H 1.122106 0.261538 0.846672 0.042 Uiso 1 1 calc R U . . .
C3C C 0.6380(4) 0.0669(4) 0.9133(3) 0.0354(12) Uani 1 1 d . . . . .
H3C H 0.618649 0.021723 0.959109 0.042 Uiso 1 1 calc R U . . .
C4A C 0.8383(4) 0.1421(3) 0.5827(3) 0.0266(10) Uani 1 1 d . . . . .
C4B C 1.0238(4) 0.3300(4) 0.7647(3) 0.0310(11) Uani 1 1 d . . . . .
C4C C 0.6716(4) 0.1787(4) 0.9338(3) 0.0292(11) Uani 1 1 d . . . . .
C5A C 0.9029(4) 0.0673(4) 0.5675(3) 0.0323(11) Uani 1 1 d . . . . .
C5B C 1.1168(5) 0.4029(5) 0.7257(5) 0.0499(15) Uani 1 1 d . . . . .
C5C C 0.6797(5) 0.2233(4) 1.0317(3) 0.0434(14) Uani 1 1 d . . . . .
C110 C 0.3795(4) 0.1320(4) 0.7463(3) 0.0285(11) Uani 1 1 d . . . . .
C111 C 0.4109(5) 0.2072(4) 0.8218(4) 0.0459(14) Uani 1 1 d . . . . .
H111 H 0.468444 0.273977 0.824958 0.055 Uiso 1 1 calc R U . . .
C112 C 0.3592(5) 0.1859(5) 0.8924(4) 0.0554(17) Uani 1 1 d . . . . .
H112 H 0.381218 0.238275 0.944014 0.066 Uiso 1 1 calc R U . . .
C113 C 0.2750(5) 0.0884(5) 0.8890(4) 0.0458(14) Uani 1 1 d . . . . .
H113 H 0.239186 0.074345 0.937836 0.055 Uiso 1 1 calc R U . . .
C114 C 0.2447(5) 0.0139(5) 0.8155(4) 0.0584(17) Uani 1 1 d . . . . .
H114 H 0.187529 -0.052932 0.813015 0.070 Uiso 1 1 calc R U . . .
C115 C 0.2963(5) 0.0341(5) 0.7440(4) 0.0508(15) Uani 1 1 d . . . . .
H115 H 0.274761 -0.019107 0.693009 0.061 Uiso 1 1 calc R U . . .
C120 C 0.3867(4) 0.2409(4) 0.5816(3) 0.0263(10) Uani 1 1 d . . . . .
C121 C 0.4492(5) 0.3051(4) 0.5276(3) 0.0394(13) Uani 1 1 d . . . . .
H121 H 0.523388 0.309076 0.532344 0.047 Uiso 1 1 calc R U . . .
C122 C 0.4020(5) 0.3629(5) 0.4669(3) 0.0486(15) Uani 1 1 d . . . . .
H122 H 0.443931 0.406080 0.429433 0.058 Uiso 1 1 calc R U . . .
C123 C 0.2946(5) 0.3585(5) 0.4605(3) 0.0511(17) Uani 1 1 d . . . . .
H123 H 0.263040 0.398821 0.418971 0.061 Uiso 1 1 calc R U . . .
C124 C 0.2341(5) 0.2964(5) 0.5135(3) 0.0469(15) Uani 1 1 d . . . . .
H124 H 0.160385 0.293864 0.509065 0.056 Uiso 1 1 calc R U . . .
C125 C 0.2788(4) 0.2369(4) 0.5739(3) 0.0358(12) Uani 1 1 d . . . . .
H125 H 0.235535 0.193151 0.610158 0.043 Uiso 1 1 calc R U . . .
C130 C 0.4314(4) 0.0382(4) 0.5923(3) 0.0346(12) Uani 1 1 d . . . . .
H13A H 0.451977 -0.010898 0.635194 0.042 Uiso 1 1 calc R U . . .
H13B H 0.352481 0.003892 0.560772 0.042 Uiso 1 1 calc R U . . .
C131 C 0.5014(4) 0.0543(4) 0.5210(3) 0.0369(12) Uani 1 1 d . . . . .
H13C H 0.472643 0.092965 0.471977 0.044 Uiso 1 1 calc R U . . .
H13D H 0.578657 0.099003 0.550526 0.044 Uiso 1 1 calc R U . . .
C210 C 0.6527(3) 0.5266(3) 0.8332(3) 0.0212(9) Uani 1 1 d . . . . .
C211 C 0.5713(4) 0.4912(4) 0.7522(3) 0.0306(11) Uani 1 1 d . . . . .
H211 H 0.585770 0.459814 0.700797 0.037 Uiso 1 1 calc R U . . .
C212 C 0.4685(4) 0.5016(4) 0.7463(3) 0.0384(12) Uani 1 1 d . . . . .
H212 H 0.413361 0.478337 0.690514 0.046 Uiso 1 1 calc R U . . .
C213 C 0.4469(4) 0.5451(4) 0.8206(4) 0.0448(14) Uani 1 1 d . . . . .
H213 H 0.377257 0.553655 0.816067 0.054 Uiso 1 1 calc R U . . .
C214 C 0.5257(5) 0.5766(5) 0.9019(4) 0.0601(18) Uani 1 1 d . . . . .
H214 H 0.509234 0.604213 0.954066 0.072 Uiso 1 1 calc R U . . .
C215 C 0.6296(4) 0.5682(4) 0.9084(3) 0.0432(14) Uani 1 1 d . . . . .
H215 H 0.684280 0.591099 0.964519 0.052 Uiso 1 1 calc R U . . .
C220 C 0.8583(4) 0.6313(3) 0.7832(3) 0.0224(9) Uani 1 1 d . . . . .
C221 C 0.8415(4) 0.7296(3) 0.7915(3) 0.0329(12) Uani 1 1 d . . . . .
H221 H 0.790535 0.737659 0.824777 0.039 Uiso 1 1 calc R U . . .
C222 C 0.8992(5) 0.8160(4) 0.7512(3) 0.0422(14) Uani 1 1 d . . . . .
H222 H 0.887538 0.882988 0.757138 0.051 Uiso 1 1 calc R U . . .
C223 C 0.9728(5) 0.8053(4) 0.7031(3) 0.0447(14) Uani 1 1 d . . . . .
H223 H 1.011405 0.864546 0.675347 0.054 Uiso 1 1 calc R U . . .
C224 C 0.9908(5) 0.7088(5) 0.6948(4) 0.0485(14) Uani 1 1 d . . . . .
H224 H 1.042893 0.701969 0.662340 0.058 Uiso 1 1 calc R U . . .
C225 C 0.9325(4) 0.6206(4) 0.7342(3) 0.0350(12) Uani 1 1 d . . . . .
H225 H 0.943874 0.553548 0.727264 0.042 Uiso 1 1 calc R U . . .
C230 C 0.8597(4) 0.5215(3) 0.9480(3) 0.0209(9) Uani 1 1 d . . . . .
H23A H 0.876005 0.593183 0.981111 0.025 Uiso 1 1 calc R U . . .
H23B H 0.813500 0.466620 0.979353 0.025 Uiso 1 1 calc R U . . .
C231 C 0.9685(4) 0.5006(4) 0.9511(3) 0.0246(10) Uani 1 1 d . . . . .
H23C H 0.952096 0.430367 0.915385 0.030 Uiso 1 1 calc R U . . .
H23D H 1.015702 0.557275 0.921981 0.030 Uiso 1 1 calc R U . . .
C1A C 0.7683(6) 0.3627(6) 0.4572(4) 0.083(2) Uani 1 1 d D U . . .
F1A F 0.6721(5) 0.3733(6) 0.4351(3) 0.155(3) Uani 1 1 d D U . . .
F3A F 0.7966(5) 0.3423(4) 0.3841(3) 0.121(2) Uani 1 1 d D U . . .
F2A F 0.8313(6) 0.4636(4) 0.4922(4) 0.150(2) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.240(3) . ?
Yb1 O1A 2.355(3) . ?
Yb1 O1B 2.308(3) . ?
Yb1 O1C 2.334(3) . ?
Yb1 O2 2.218(3) . ?
Yb1 O2A 2.339(3) . ?
Yb1 O2B 2.388(3) . ?
Yb1 O2C 2.361(3) . ?
P1 O1 1.500(3) . ?
P1 C110 1.802(5) . ?
P1 C120 1.797(4) . ?
P1 C130 1.803(4) . ?
P2 O2 1.492(3) . ?
P2 C210 1.796(4) . ?
P2 C220 1.795(5) . ?
P2 C230 1.796(4) . ?
F1B C1B 1.285(6) . ?
F1C C1C 1.293(6) . ?
F2B C1B 1.310(7) . ?
F2C C1C 1.316(7) . ?
F3B C1B 1.335(7) . ?
F3C C1C 1.317(6) . ?
F4A C5A 1.316(6) . ?
F4B C5B 1.327(6) . ?
F4C C5C 1.323(6) . ?
F5A C5A 1.291(6) . ?
F5B C5B 1.309(7) . ?
F5C C5C 1.322(6) . ?
F6A C5A 1.319(5) . ?
F6B C5B 1.333(6) . ?
F6C C5C 1.319(7) . ?
O1A C2A 1.243(5) . ?
O1B C2B 1.246(6) . ?
O1C C2C 1.246(5) . ?
O2A C4A 1.242(5) . ?
O2B C4B 1.244(5) . ?
O2C C4C 1.246(5) . ?
C1B C2B 1.525(6) . ?
C1C C2C 1.556(7) . ?
C2A C3A 1.397(6) . ?
C2A C1A 1.514(7) . ?
C2B C3B 1.392(7) . ?
C2C C3C 1.388(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.395(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.393(7) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.399(6) . ?
C4A C5A 1.540(6) . ?
C4B C5B 1.537(7) . ?
C4C C5C 1.537(6) . ?
C110 C111 1.379(6) . ?
C110 C115 1.391(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.373(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.392(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.353(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.384(8) . ?
C115 H115 0.9500 . ?
C120 C121 1.394(7) . ?
C120 C125 1.386(6) . ?
C121 H121 0.9500 . ?
C121 C122 1.384(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.382(8) . ?
C123 H123 0.9500 . ?
C123 C124 1.358(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.382(7) . ?
C125 H125 0.9500 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.539(7) . ?
C131 C131 1.533(8) 2_656 ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C210 C211 1.388(6) . ?
C210 C215 1.376(6) . ?
C211 H211 0.9500 . ?
C211 C212 1.390(7) . ?
C212 H212 0.9500 . ?
C212 C213 1.367(7) . ?
C213 H213 0.9500 . ?
C213 C214 1.373(7) . ?
C214 H214 0.9500 . ?
C214 C215 1.395(7) . ?
C215 H215 0.9500 . ?
C220 C221 1.393(6) . ?
C220 C225 1.385(6) . ?
C221 H221 0.9500 . ?
C221 C222 1.391(7) . ?
C222 H222 0.9500 . ?
C222 C223 1.369(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(7) . ?
C224 H224 0.9500 . ?
C224 C225 1.402(7) . ?
C225 H225 0.9500 . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C230 C231 1.539(6) . ?
C231 C231 1.530(7) 2_767 ?
C231 H23C 0.9900 . ?
C231 H23D 0.9900 . ?
C1A F1A 1.295(7) . ?
C1A F3A 1.283(5) . ?
C1A F2A 1.337(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O1A 75.16(11) . . ?
O1 Yb1 O1B 143.15(11) . . ?
O1 Yb1 O1C 76.27(11) . . ?
O1 Yb1 O2A 113.29(10) . . ?
O1 Yb1 O2B 144.87(11) . . ?
O1 Yb1 O2C 80.31(10) . . ?
O1A Yb1 O2B 74.13(11) . . ?
O1A Yb1 O2C 146.82(10) . . ?
O1B Yb1 O1A 140.10(11) . . ?
O1B Yb1 O1C 74.92(11) . . ?
O1B Yb1 O2A 78.80(10) . . ?
O1B Yb1 O2B 71.21(11) . . ?
O1B Yb1 O2C 70.15(10) . . ?
O1C Yb1 O1A 119.83(11) . . ?
O1C Yb1 O2A 72.22(10) . . ?
O1C Yb1 O2B 134.89(10) . . ?
O1C Yb1 O2C 74.30(10) . . ?
O2 Yb1 O1 84.32(10) . . ?
O2 Yb1 O1A 79.89(10) . . ?
O2 Yb1 O1B 108.26(10) . . ?
O2 Yb1 O1C 146.51(11) . . ?
O2 Yb1 O2A 141.20(10) . . ?
O2 Yb1 O2B 73.90(10) . . ?
O2 Yb1 O2C 75.73(10) . . ?
O2A Yb1 O1A 72.49(9) . . ?
O2A Yb1 O2B 72.70(10) . . ?
O2A Yb1 O2C 139.01(9) . . ?
O2C Yb1 O2B 118.99(10) . . ?
O1 P1 C110 112.31(19) . . ?
O1 P1 C120 109.1(2) . . ?
O1 P1 C130 111.1(2) . . ?
C110 P1 C130 107.3(2) . . ?
C120 P1 C110 108.2(2) . . ?
C120 P1 C130 108.7(2) . . ?
O2 P2 C210 111.68(18) . . ?
O2 P2 C220 108.96(18) . . ?
O2 P2 C230 111.11(17) . . ?
C220 P2 C210 107.31(19) . . ?
C220 P2 C230 108.8(2) . . ?
C230 P2 C210 108.88(19) . . ?
P1 O1 Yb1 153.16(17) . . ?
C2A O1A Yb1 133.5(3) . . ?
C2B O1B Yb1 137.5(3) . . ?
C2C O1C Yb1 132.0(3) . . ?
P2 O2 Yb1 158.38(17) . . ?
C4A O2A Yb1 133.2(3) . . ?
C4B O2B Yb1 133.6(3) . . ?
C4C O2C Yb1 131.3(3) . . ?
F1B C1B F2B 111.3(6) . . ?
F1B C1B F3B 106.7(5) . . ?
F1B C1B C2B 110.6(4) . . ?
F2B C1B F3B 104.1(4) . . ?
F2B C1B C2B 111.4(4) . . ?
F3B C1B C2B 112.4(5) . . ?
F1C C1C F2C 107.1(5) . . ?
F1C C1C F3C 107.7(5) . . ?
F1C C1C C2C 110.9(5) . . ?
F2C C1C F3C 106.6(5) . . ?
F2C C1C C2C 110.3(5) . . ?
F3C C1C C2C 114.0(5) . . ?
O1A C2A C3A 127.8(4) . . ?
O1A C2A C1A 115.3(4) . . ?
C3A C2A C1A 117.0(4) . . ?
O1B C2B C1B 114.0(5) . . ?
O1B C2B C3B 126.9(4) . . ?
C3B C2B C1B 119.1(5) . . ?
O1C C2C C1C 113.2(4) . . ?
O1C C2C C3C 128.7(4) . . ?
C3C C2C C1C 118.1(4) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.2(4) . . ?
C4A C3A H3A 119.9 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.9(4) . . ?
C4B C3B H3B 120.1 . . ?
C2C C3C H3C 119.3 . . ?
C2C C3C C4C 121.4(4) . . ?
C4C C3C H3C 119.3 . . ?
O2A C4A C3A 128.4(4) . . ?
O2A C4A C5A 114.4(4) . . ?
C3A C4A C5A 117.1(4) . . ?
O2B C4B C3B 128.2(5) . . ?
O2B C4B C5B 113.1(4) . . ?
C3B C4B C5B 118.7(5) . . ?
O2C C4C C3C 128.6(4) . . ?
O2C C4C C5C 113.5(4) . . ?
C3C C4C C5C 117.9(4) . . ?
F4A C5A F6A 104.2(4) . . ?
F4A C5A C4A 110.9(4) . . ?
F5A C5A F4A 106.9(5) . . ?
F5A C5A F6A 108.6(5) . . ?
F5A C5A C4A 112.2(4) . . ?
F6A C5A C4A 113.5(4) . . ?
F4B C5B F6B 107.0(5) . . ?
F4B C5B C4B 110.9(4) . . ?
F5B C5B F4B 108.5(5) . . ?
F5B C5B F6B 105.8(5) . . ?
F5B C5B C4B 112.1(5) . . ?
F6B C5B C4B 112.2(5) . . ?
F4C C5C C4C 113.7(5) . . ?
F5C C5C F4C 107.3(4) . . ?
F5C C5C C4C 111.1(4) . . ?
F6C C5C F4C 107.4(5) . . ?
F6C C5C F5C 106.8(5) . . ?
F6C C5C C4C 110.2(4) . . ?
C111 C110 P1 118.3(4) . . ?
C111 C110 C115 118.8(5) . . ?
C115 C110 P1 122.8(4) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.2(5) . . ?
C112 C111 H111 119.9 . . ?
C111 C112 H112 119.7 . . ?
C111 C112 C113 120.7(5) . . ?
C113 C112 H112 119.7 . . ?
C112 C113 H113 120.3 . . ?
C114 C113 C112 119.3(5) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 H114 119.7 . . ?
C113 C114 C115 120.6(6) . . ?
C115 C114 H114 119.7 . . ?
C110 C115 H115 119.8 . . ?
C114 C115 C110 120.3(5) . . ?
C114 C115 H115 119.8 . . ?
C121 C120 P1 117.4(4) . . ?
C125 C120 P1 123.3(4) . . ?
C125 C120 C121 119.3(4) . . ?
C120 C121 H121 120.3 . . ?
C122 C121 C120 119.4(5) . . ?
C122 C121 H121 120.3 . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.6(6) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0(5) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.7 . . ?
C123 C124 C125 120.6(5) . . ?
C125 C124 H124 119.7 . . ?
C120 C125 H125 119.9 . . ?
C124 C125 C120 120.2(5) . . ?
C124 C125 H125 119.9 . . ?
P1 C130 H13A 109.2 . . ?
P1 C130 H13B 109.2 . . ?
H13A C130 H13B 107.9 . . ?
C131 C130 P1 112.0(3) . . ?
C131 C130 H13A 109.2 . . ?
C131 C130 H13B 109.2 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C131 C131 C130 110.9(6) 2_656 . ?
C131 C131 H13C 109.5 2_656 . ?
C131 C131 H13D 109.5 2_656 . ?
H13C C131 H13D 108.0 . . ?
C211 C210 P2 116.8(3) . . ?
C215 C210 P2 123.7(3) . . ?
C215 C210 C211 119.5(4) . . ?
C210 C211 H211 119.9 . . ?
C210 C211 C212 120.1(4) . . ?
C212 C211 H211 119.9 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 120.0(5) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 119.9 . . ?
C212 C213 C214 120.1(5) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 119.8 . . ?
C213 C214 C215 120.4(5) . . ?
C215 C214 H214 119.8 . . ?
C210 C215 C214 119.7(5) . . ?
C210 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C221 C220 P2 122.1(4) . . ?
C225 C220 P2 118.6(3) . . ?
C225 C220 C221 119.4(4) . . ?
C220 C221 H221 120.0 . . ?
C222 C221 C220 120.0(5) . . ?
C222 C221 H221 120.0 . . ?
C221 C222 H222 119.7 . . ?
C223 C222 C221 120.5(5) . . ?
C223 C222 H222 119.7 . . ?
C222 C223 H223 120.0 . . ?
C222 C223 C224 120.1(5) . . ?
C224 C223 H223 120.0 . . ?
C223 C224 H224 119.9 . . ?
C223 C224 C225 120.2(5) . . ?
C225 C224 H224 119.9 . . ?
C220 C225 C224 119.9(5) . . ?
C220 C225 H225 120.1 . . ?
C224 C225 H225 120.1 . . ?
P2 C230 H23A 109.4 . . ?
P2 C230 H23B 109.4 . . ?
H23A C230 H23B 108.0 . . ?
C231 C230 P2 111.2(3) . . ?
C231 C230 H23A 109.4 . . ?
C231 C230 H23B 109.4 . . ?
C230 C231 H23C 109.1 . . ?
C230 C231 H23D 109.1 . . ?
C231 C231 C230 112.3(4) 2_767 . ?
C231 C231 H23C 109.1 2_767 . ?
C231 C231 H23D 109.1 2_767 . ?
H23C C231 H23D 107.9 . . ?
F1A C1A C2A 112.6(5) . . ?
F1A C1A F2A 100.5(5) . . ?
F3A C1A C2A 116.8(4) . . ?
F3A C1A F1A 109.2(6) . . ?
F3A C1A F2A 107.1(6) . . ?
F2A C1A C2A 109.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1A C2A C3A 13.7(9) . . . . ?
Yb1 O1A C2A C1A -164.8(4) . . . . ?
Yb1 O1B C2B C1B -168.0(3) . . . . ?
Yb1 O1B C2B C3B 11.5(7) . . . . ?
Yb1 O1C C2C C1C -165.0(3) . . . . ?
Yb1 O1C C2C C3C 16.4(8) . . . . ?
Yb1 O2A C4A C3A -17.9(7) . . . . ?
Yb1 O2A C4A C5A 159.1(3) . . . . ?
Yb1 O2B C4B C3B -13.3(7) . . . . ?
Yb1 O2B C4B C5B 169.3(3) . . . . ?
Yb1 O2C C4C C3C -14.3(8) . . . . ?
Yb1 O2C C4C C5C 163.4(3) . . . . ?
P1 C110 C111 C112 -179.7(5) . . . . ?
P1 C110 C115 C114 179.8(5) . . . . ?
P1 C120 C121 C122 177.8(4) . . . . ?
P1 C120 C125 C124 -178.4(3) . . . . ?
P1 C130 C131 C131 170.7(4) . . . 2_656 ?
P2 C210 C211 C212 -176.7(4) . . . . ?
P2 C210 C215 C214 177.7(5) . . . . ?
P2 C220 C221 C222 -179.1(4) . . . . ?
P2 C220 C225 C224 179.8(4) . . . . ?
P2 C230 C231 C231 -177.5(4) . . . 2_767 ?
F1B C1B C2B O1B 82.8(6) . . . . ?
F1B C1B C2B C3B -96.7(6) . . . . ?
F1C C1C C2C O1C 47.0(7) . . . . ?
F1C C1C C2C C3C -134.3(6) . . . . ?
F2B C1B C2B O1B -41.6(6) . . . . ?
F2B C1B C2B C3B 138.9(5) . . . . ?
F2C C1C C2C O1C -71.5(6) . . . . ?
F2C C1C C2C C3C 107.3(6) . . . . ?
F3B C1B C2B O1B -158.1(4) . . . . ?
F3B C1B C2B C3B 22.4(6) . . . . ?
F3C C1C C2C O1C 168.6(5) . . . . ?
F3C C1C C2C C3C -12.6(8) . . . . ?
O1 P1 C110 C111 35.9(4) . . . . ?
O1 P1 C110 C115 -142.6(4) . . . . ?
O1 P1 C120 C121 35.6(4) . . . . ?
O1 P1 C120 C125 -146.3(3) . . . . ?
O1 P1 C130 C131 -49.3(4) . . . . ?
O1A C2A C3A C4A 2.6(9) . . . . ?
O1A C2A C1A F1A -43.7(8) . . . . ?
O1A C2A C1A F3A -171.1(6) . . . . ?
O1A C2A C1A F2A 67.1(7) . . . . ?
O1B C2B C3B C4B 2.9(7) . . . . ?
O1C C2C C3C C4C -0.8(8) . . . . ?
O2 P2 C210 C211 -37.4(4) . . . . ?
O2 P2 C210 C215 143.4(4) . . . . ?
O2 P2 C220 C221 151.1(3) . . . . ?
O2 P2 C220 C225 -27.8(4) . . . . ?
O2 P2 C230 C231 50.4(4) . . . . ?
O2A C4A C5A F4A 46.9(6) . . . . ?
O2A C4A C5A F5A -72.6(6) . . . . ?
O2A C4A C5A F6A 163.9(4) . . . . ?
O2B C4B C5B F4B 78.7(6) . . . . ?
O2B C4B C5B F5B -42.8(6) . . . . ?
O2B C4B C5B F6B -161.7(4) . . . . ?
O2C C4C C5C F4C 166.4(5) . . . . ?
O2C C4C C5C F5C 45.3(7) . . . . ?
O2C C4C C5C F6C -72.9(5) . . . . ?
C1B C2B C3B C4B -177.7(4) . . . . ?
C1C C2C C3C C4C -179.4(5) . . . . ?
C2A C3A C4A O2A -0.5(8) . . . . ?
C2A C3A C4A C5A -177.5(5) . . . . ?
C2B C3B C4B O2B -1.3(7) . . . . ?
C2B C3B C4B C5B 176.0(4) . . . . ?
C2C C3C C4C O2C -0.1(8) . . . . ?
C2C C3C C4C C5C -177.7(5) . . . . ?
C3A C2A C1A F1A 137.6(6) . . . . ?
C3A C2A C1A F3A 10.2(10) . . . . ?
C3A C2A C1A F2A -111.6(6) . . . . ?
C3A C4A C5A F4A -135.7(5) . . . . ?
C3A C4A C5A F5A 104.8(5) . . . . ?
C3A C4A C5A F6A -18.7(7) . . . . ?
C3B C4B C5B F4B -99.0(5) . . . . ?
C3B C4B C5B F5B 139.5(5) . . . . ?
C3B C4B C5B F6B 20.6(7) . . . . ?
C3C C4C C5C F4C -15.6(7) . . . . ?
C3C C4C C5C F5C -136.7(5) . . . . ?
C3C C4C C5C F6C 105.1(5) . . . . ?
C110 P1 O1 Yb1 91.5(4) . . . . ?
C110 P1 C120 C121 158.1(3) . . . . ?
C110 P1 C120 C125 -23.8(4) . . . . ?
C110 P1 C130 C131 -172.4(3) . . . . ?
C110 C111 C112 C113 0.2(9) . . . . ?
C111 C110 C115 C114 1.3(8) . . . . ?
C111 C112 C113 C114 0.5(9) . . . . ?
C112 C113 C114 C115 -0.3(9) . . . . ?
C113 C114 C115 C110 -0.6(9) . . . . ?
C115 C110 C111 C112 -1.1(8) . . . . ?
C120 P1 O1 Yb1 -148.5(4) . . . . ?
C120 P1 C110 C111 -84.6(4) . . . . ?
C120 P1 C110 C115 96.9(4) . . . . ?
C120 P1 C130 C131 70.7(4) . . . . ?
C120 C121 C122 C123 0.8(7) . . . . ?
C121 C120 C125 C124 -0.3(6) . . . . ?
C121 C122 C123 C124 -0.4(8) . . . . ?
C122 C123 C124 C125 -0.3(8) . . . . ?
C123 C124 C125 C120 0.7(7) . . . . ?
C125 C120 C121 C122 -0.4(6) . . . . ?
C130 P1 O1 Yb1 -28.7(5) . . . . ?
C130 P1 C110 C111 158.3(4) . . . . ?
C130 P1 C110 C115 -20.2(5) . . . . ?
C130 P1 C120 C121 -85.7(4) . . . . ?
C130 P1 C120 C125 92.4(4) . . . . ?
C210 P2 O2 Yb1 -83.1(5) . . . . ?
C210 P2 C220 C221 30.0(4) . . . . ?
C210 P2 C220 C225 -148.9(4) . . . . ?
C210 P2 C230 C231 173.8(3) . . . . ?
C210 C211 C212 C213 -1.0(8) . . . . ?
C211 C210 C215 C214 -1.4(8) . . . . ?
C211 C212 C213 C214 -1.4(9) . . . . ?
C212 C213 C214 C215 2.4(10) . . . . ?
C213 C214 C215 C210 -1.0(10) . . . . ?
C215 C210 C211 C212 2.4(7) . . . . ?
C220 P2 O2 Yb1 158.5(5) . . . . ?
C220 P2 C210 C211 81.9(4) . . . . ?
C220 P2 C210 C215 -97.2(4) . . . . ?
C220 P2 C230 C231 -69.6(3) . . . . ?
C220 C221 C222 C223 0.1(7) . . . . ?
C221 C220 C225 C224 0.9(7) . . . . ?
C221 C222 C223 C224 -0.5(8) . . . . ?
C222 C223 C224 C225 1.2(8) . . . . ?
C223 C224 C225 C220 -1.4(8) . . . . ?
C225 C220 C221 C222 -0.3(7) . . . . ?
C230 P2 O2 Yb1 38.7(6) . . . . ?
C230 P2 C210 C211 -160.5(3) . . . . ?
C230 P2 C210 C215 20.3(5) . . . . ?
C230 P2 C220 C221 -87.6(4) . . . . ?
C230 P2 C220 C225 93.5(4) . . . . ?
C1A C2A C3A C4A -178.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_HAF-DPPEO_a
_database_code_depnum_ccdc_archive 'CCDC 2381909'
loop_
_audit_author_name
_audit_author_address
'Deborah de Alencar Simoni'
;Institute of Chemistry, State University of Campinas, Campinas, Sao Paulo
Brazil
;
#Added by publCIF



_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_publcif_datablock.id            {4ea29f82-aa89-41c0-b6e2-9bd1ba69a267}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H27 F18 O8 P2 Tb'
_chemical_formula_weight         1210.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0460(13)
_cell_length_b                   13.2860(14)
_cell_length_c                   14.0894(15)
_cell_angle_alpha                105.947(2)
_cell_angle_beta                 102.243(2)
_cell_angle_gamma                102.910(2)
_cell_volume                     2189.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    49
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      18.84

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    1.818
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            67816
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9558
_reflns_number_gt                8013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+3.1933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9558
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.75857(2) 0.24882(2) 0.24096(2) 0.00997(5) Uani 1 1 d . . . . .
P1 P 0.83409(7) 0.51453(7) 0.44920(6) 0.01761(17) Uani 1 1 d . . . . .
P2 P 0.61055(7) -0.04588(6) 0.11208(6) 0.01746(17) Uani 1 1 d . . . . .
F1 F 0.72852(17) 0.06440(16) -0.12653(15) 0.0332(5) Uani 1 1 d . . . . .
F2 F 0.89826(17) 0.08294(17) -0.05793(16) 0.0371(5) Uani 1 1 d . . . . .
F3 F 0.85579(18) 0.18465(17) -0.14605(15) 0.0379(5) Uani 1 1 d . . . . .
F4 F 1.05356(16) 0.57074(15) 0.26581(15) 0.0305(5) Uani 1 1 d . . . . .
F5 F 0.93471(18) 0.57905(17) 0.13941(18) 0.0431(6) Uani 1 1 d . . . . .
F6 F 1.06964(17) 0.51904(16) 0.11306(15) 0.0352(5) Uani 1 1 d . . . . .
F7 F 0.70781(19) 0.0780(2) 0.50235(17) 0.0555(7) Uani 1 1 d . . . . .
F8 F 0.8649(2) 0.0560(2) 0.54896(19) 0.0594(7) Uani 1 1 d . . . . .
F9 F 0.8451(2) 0.21454(18) 0.59806(16) 0.0469(6) Uani 1 1 d . . . . .
F10 F 1.0460(2) 0.0965(2) 0.1837(2) 0.0614(8) Uani 1 1 d . . . . .
F11 F 1.0074(2) -0.02749(17) 0.25125(19) 0.0461(6) Uani 1 1 d . . . . .
F12 F 1.12865(19) 0.1259(2) 0.3412(2) 0.0607(7) Uani 1 1 d . . . . .
F13 F 0.6565(2) 0.54611(18) 0.17720(19) 0.0569(7) Uani 1 1 d . . . . .
F14 F 0.4827(2) 0.4987(2) 0.1460(2) 0.0666(8) Uani 1 1 d . . . . .
F15 F 0.5574(2) 0.43053(17) 0.03262(16) 0.0455(6) Uani 1 1 d . . . . .
F16 F 0.3448(2) 0.1657(3) 0.2729(2) 0.1022(13) Uani 1 1 d . . . . .
F17 F 0.4108(3) 0.3212(2) 0.3887(2) 0.0751(9) Uani 1 1 d . . . . .
F18 F 0.4722(2) 0.1932(2) 0.4079(2) 0.0673(8) Uani 1 1 d . . . . .
O1 O 0.77869(17) 0.40526(17) 0.36643(16) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.68084(17) 0.06651(17) 0.18194(16) 0.0203(5) Uani 1 1 d . . . . .
O3 O 0.77106(18) 0.18342(17) 0.07124(16) 0.0215(5) Uani 1 1 d . . . . .
O4 O 0.89053(17) 0.39043(17) 0.22228(16) 0.0214(5) Uani 1 1 d . . . . .
O5 O 0.79005(18) 0.20808(17) 0.39481(16) 0.0218(5) Uani 1 1 d . . . . .
O6 O 0.91602(18) 0.19213(17) 0.26094(17) 0.0218(5) Uani 1 1 d . . . . .
O7 O 0.64678(18) 0.32478(17) 0.15119(16) 0.0216(5) Uani 1 1 d . . . . .
O8 O 0.58942(18) 0.21541(18) 0.28154(17) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.8021(3) 0.6274(3) 0.4155(2) 0.0222(7) Uani 1 1 d . . . . .
C2 C 0.8689(3) 0.6879(3) 0.3729(3) 0.0271(8) Uani 1 1 d . . . . .
H2 H 0.9336 0.6711 0.3625 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8403(3) 0.7734(3) 0.3457(3) 0.0324(9) Uani 1 1 d . . . . .
H3 H 0.8855 0.8149 0.3166 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7468(3) 0.7979(3) 0.3610(3) 0.0340(9) Uani 1 1 d . . . . .
H4 H 0.7280 0.8566 0.3428 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6803(3) 0.7380(3) 0.4024(3) 0.0371(9) Uani 1 1 d . . . . .
H5 H 0.6155 0.7550 0.4123 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7078(3) 0.6525(3) 0.4298(3) 0.0303(8) Uani 1 1 d . . . . .
H6 H 0.6617 0.6112 0.4585 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7917(3) 0.5152(3) 0.5623(2) 0.0202(7) Uani 1 1 d . . . . .
C8 C 0.8375(3) 0.6057(3) 0.6522(3) 0.0273(8) Uani 1 1 d . . . . .
H8 H 0.8941 0.6664 0.6549 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8009(3) 0.6079(3) 0.7377(3) 0.0353(9) Uani 1 1 d . . . . .
H9 H 0.8326 0.6698 0.7992 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7188(3) 0.5205(4) 0.7335(3) 0.0372(10) Uani 1 1 d . . . . .
H10 H 0.6941 0.5220 0.7925 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6719(3) 0.4307(3) 0.6446(3) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.6138 0.3713 0.6419 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7095(3) 0.4266(3) 0.5587(3) 0.0277(8) Uani 1 1 d . . . . .
H12 H 0.6789 0.3636 0.4981 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9819(3) 0.5455(3) 0.4843(2) 0.0208(7) Uani 1 1 d . . . . .
H13A H 1.0080 0.5541 0.4251 0.025 Uiso 1 1 calc R U . . .
H13B H 1.0156 0.6158 0.5425 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6926(3) -0.1338(3) 0.0763(2) 0.0192(7) Uani 1 1 d . . . . .
C15 C 0.6828(3) -0.2333(3) 0.0915(3) 0.0288(8) Uani 1 1 d . . . . .
H15 H 0.6297 -0.2599 0.1226 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7511(3) -0.2947(3) 0.0611(3) 0.0350(9) Uani 1 1 d . . . . .
H16 H 0.7447 -0.3631 0.0719 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8278(3) -0.2569(3) 0.0157(3) 0.0309(8) Uani 1 1 d . . . . .
H17 H 0.8737 -0.2995 -0.0054 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8381(3) -0.1577(3) 0.0007(3) 0.0341(9) Uani 1 1 d . . . . .
H18 H 0.8914 -0.1315 -0.0305 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7710(3) -0.0962(3) 0.0308(3) 0.0315(8) Uani 1 1 d . . . . .
H19 H 0.7785 -0.0276 0.0205 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5180(3) -0.1056(3) 0.1730(2) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.5262(3) -0.0478(3) 0.2739(3) 0.0249(7) Uani 1 1 d . . . . .
H21 H 0.5795 0.0221 0.3089 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4565(3) -0.0922(3) 0.3236(3) 0.0335(9) Uani 1 1 d . . . . .
H22 H 0.4619 -0.0526 0.3928 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3793(3) -0.1938(3) 0.2728(3) 0.0349(9) Uani 1 1 d . . . . .
H23 H 0.3314 -0.2236 0.3070 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3710(3) -0.2524(3) 0.1725(3) 0.0324(9) Uani 1 1 d . . . . .
H24 H 0.3189 -0.3230 0.1384 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4390(3) -0.2078(3) 0.1217(3) 0.0265(8) Uani 1 1 d . . . . .
H25 H 0.4319 -0.2467 0.0520 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5314(3) -0.0421(3) -0.0081(2) 0.0211(7) Uani 1 1 d . . . . .
H26A H 0.5815 -0.0243 -0.0490 0.025 Uiso 1 1 calc R U . . .
H26B H 0.4786 -0.1156 -0.0483 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8263(3) 0.1387(3) -0.0790(3) 0.0257(8) Uani 1 1 d . . . . .
C28 C 0.8297(3) 0.2212(3) 0.0220(2) 0.0210(7) Uani 1 1 d . . . . .
C29 C 0.9011(3) 0.3261(3) 0.0510(3) 0.0247(8) Uani 1 1 d . . . . .
H29 H 0.9352 0.3462 0.0029 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9241(3) 0.4026(3) 0.1482(2) 0.0197(7) Uani 1 1 d . . . . .
C31 C 0.9966(3) 0.5183(3) 0.1672(3) 0.0244(8) Uani 1 1 d . . . . .
C32 C 0.8139(3) 0.1227(3) 0.5186(3) 0.0269(8) Uani 1 1 d . . . . .
C33 C 0.8375(3) 0.1451(3) 0.4235(2) 0.0215(7) Uani 1 1 d . . . . .
C34 C 0.9096(3) 0.0972(3) 0.3809(3) 0.0257(8) Uani 1 1 d . . . . .
H34 H 0.9351 0.0446 0.4052 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9440(3) 0.1266(3) 0.3027(3) 0.0238(7) Uani 1 1 d . . . . .
C36 C 1.0321(3) 0.0798(3) 0.2684(3) 0.0308(8) Uani 1 1 d . . . . .
C37 C 0.5656(3) 0.4613(3) 0.1322(3) 0.0266(8) Uani 1 1 d . . . . .
C38 C 0.5768(3) 0.3692(3) 0.1761(3) 0.0234(7) Uani 1 1 d . . . . .
C39 C 0.5112(3) 0.3468(3) 0.2377(3) 0.0278(8) Uani 1 1 d . . . . .
H39 H 0.4601 0.3863 0.2495 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5199(3) 0.2662(3) 0.2827(3) 0.0233(7) Uani 1 1 d . . . . .
C41 C 0.4356(3) 0.2353(3) 0.3375(3) 0.0334(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.242(2) . ?
Tb1 O1 2.248(2) . ?
Tb1 O7 2.307(2) . ?
Tb1 O6 2.330(2) . ?
Tb1 O5 2.351(2) . ?
Tb1 O3 2.364(2) . ?
Tb1 O4 2.364(2) . ?
Tb1 O8 2.373(2) . ?
P1 O1 1.494(2) . ?
P1 C7 1.792(3) . ?
P1 C1 1.799(3) . ?
P1 C13 1.806(3) . ?
P2 O2 1.496(2) . ?
P2 C20 1.792(3) . ?
P2 C14 1.797(3) . ?
P2 C26 1.807(3) . ?
F1 C27 1.327(4) . ?
F2 C27 1.353(4) . ?
F3 C27 1.334(4) . ?
F4 C31 1.329(4) . ?
F5 C31 1.336(4) . ?
F6 C31 1.342(4) . ?
F7 C32 1.321(4) . ?
F8 C32 1.328(4) . ?
F9 C32 1.320(4) . ?
F10 C36 1.314(4) . ?
F11 C36 1.329(4) . ?
F12 C36 1.333(4) . ?
F13 C37 1.330(4) . ?
F14 C37 1.316(4) . ?
F15 C37 1.322(4) . ?
F16 C41 1.295(5) . ?
F17 C41 1.318(4) . ?
F18 C41 1.322(4) . ?
O3 C28 1.250(4) . ?
O4 C30 1.250(4) . ?
O5 C33 1.248(4) . ?
O6 C35 1.253(4) . ?
O7 C38 1.252(4) . ?
O8 C40 1.246(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.392(5) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.385(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C13 1.531(6) 2_766 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.379(5) . ?
C14 C19 1.390(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 C25 1.394(5) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C26 1.524(6) 2_655 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.532(5) . ?
C32 C33 1.527(4) . ?
C33 C34 1.395(5) . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.526(5) . ?
C37 C38 1.534(5) . ?
C38 C39 1.386(5) . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.519(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 144.05(7) . . ?
O2 Tb1 O7 108.20(8) . . ?
O1 Tb1 O7 79.49(8) . . ?
O2 Tb1 O6 80.23(8) . . ?
O1 Tb1 O6 112.67(8) . . ?
O7 Tb1 O6 147.28(7) . . ?
O2 Tb1 O5 78.51(7) . . ?
O1 Tb1 O5 74.57(8) . . ?
O7 Tb1 O5 140.16(7) . . ?
O6 Tb1 O5 71.91(7) . . ?
O2 Tb1 O3 73.06(7) . . ?
O1 Tb1 O3 141.45(7) . . ?
O7 Tb1 O3 76.69(7) . . ?
O6 Tb1 O3 75.85(7) . . ?
O5 Tb1 O3 139.92(7) . . ?
O2 Tb1 O4 142.86(7) . . ?
O1 Tb1 O4 72.56(7) . . ?
O7 Tb1 O4 78.87(7) . . ?
O6 Tb1 O4 76.53(7) . . ?
O5 Tb1 O4 119.94(7) . . ?
O3 Tb1 O4 73.41(7) . . ?
O2 Tb1 O8 73.00(8) . . ?
O1 Tb1 O8 76.51(8) . . ?
O7 Tb1 O8 72.21(7) . . ?
O6 Tb1 O8 138.96(7) . . ?
O5 Tb1 O8 72.68(7) . . ?
O3 Tb1 O8 122.91(8) . . ?
O4 Tb1 O8 140.77(7) . . ?
O1 P1 C7 109.71(14) . . ?
O1 P1 C1 114.16(14) . . ?
C7 P1 C1 106.17(15) . . ?
O1 P1 C13 111.64(14) . . ?
C7 P1 C13 108.02(15) . . ?
C1 P1 C13 106.84(15) . . ?
O2 P2 C20 110.42(14) . . ?
O2 P2 C14 111.38(14) . . ?
C20 P2 C14 109.62(14) . . ?
O2 P2 C26 111.23(14) . . ?
C20 P2 C26 108.78(15) . . ?
C14 P2 C26 105.27(15) . . ?
P1 O1 Tb1 159.21(14) . . ?
P2 O2 Tb1 160.53(13) . . ?
C28 O3 Tb1 134.0(2) . . ?
C30 O4 Tb1 133.7(2) . . ?
C33 O5 Tb1 132.3(2) . . ?
C35 O6 Tb1 131.8(2) . . ?
C38 O7 Tb1 129.9(2) . . ?
C40 O8 Tb1 131.7(2) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 P1 119.2(3) . . ?
C2 C1 P1 121.2(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 P1 119.8(3) . . ?
C8 C7 P1 120.5(3) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.5(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C13 C13 P1 111.1(3) 2_766 . ?
C13 C13 H13A 109.4 2_766 . ?
P1 C13 H13A 109.4 . . ?
C13 C13 H13B 109.4 2_766 . ?
P1 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 119.3(3) . . ?
C15 C14 P2 124.6(2) . . ?
C19 C14 P2 116.1(2) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.8(3) . . ?
C21 C20 P2 118.4(2) . . ?
C25 C20 P2 121.8(2) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C26 C26 P2 112.6(3) 2_655 . ?
C26 C26 H26A 109.1 2_655 . ?
P2 C26 H26A 109.1 . . ?
C26 C26 H26B 109.1 2_655 . ?
P2 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
F1 C27 F3 108.0(3) . . ?
F1 C27 F2 106.6(3) . . ?
F3 C27 F2 106.5(3) . . ?
F1 C27 C28 113.0(3) . . ?
F3 C27 C28 113.8(3) . . ?
F2 C27 C28 108.6(3) . . ?
O3 C28 C29 127.9(3) . . ?
O3 C28 C27 115.1(3) . . ?
C29 C28 C27 116.9(3) . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
O4 C30 C29 128.3(3) . . ?
O4 C30 C31 115.1(3) . . ?
C29 C30 C31 116.6(3) . . ?
F4 C31 F5 107.2(3) . . ?
F4 C31 F6 106.7(3) . . ?
F5 C31 F6 106.7(3) . . ?
F4 C31 C30 112.7(3) . . ?
F5 C31 C30 110.3(3) . . ?
F6 C31 C30 113.0(3) . . ?
F9 C32 F7 106.8(3) . . ?
F9 C32 F8 106.5(3) . . ?
F7 C32 F8 106.7(3) . . ?
F9 C32 C33 111.0(3) . . ?
F7 C32 C33 111.6(3) . . ?
F8 C32 C33 113.7(3) . . ?
O5 C33 C34 127.8(3) . . ?
O5 C33 C32 114.0(3) . . ?
C34 C33 C32 118.2(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
O6 C35 C34 127.7(3) . . ?
O6 C35 C36 115.8(3) . . ?
C34 C35 C36 116.4(3) . . ?
F10 C36 F11 107.9(3) . . ?
F10 C36 F12 107.5(3) . . ?
F11 C36 F12 106.6(3) . . ?
F10 C36 C35 112.0(3) . . ?
F11 C36 C35 111.7(3) . . ?
F12 C36 C35 110.9(3) . . ?
F14 C37 F15 108.4(3) . . ?
F14 C37 F13 106.9(3) . . ?
F15 C37 F13 105.5(3) . . ?
F14 C37 C38 114.7(3) . . ?
F15 C37 C38 111.5(3) . . ?
F13 C37 C38 109.5(3) . . ?
O7 C38 C39 128.5(3) . . ?
O7 C38 C37 114.0(3) . . ?
C39 C38 C37 117.4(3) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
O8 C40 C39 126.7(3) . . ?
O8 C40 C41 115.9(3) . . ?
C39 C40 C41 117.4(3) . . ?
F16 C41 F17 107.3(4) . . ?
F16 C41 F18 108.6(4) . . ?
F17 C41 F18 104.7(3) . . ?
F16 C41 C40 111.5(3) . . ?
F17 C41 C40 112.2(3) . . ?
F18 C41 C40 112.3(3) . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.120

_shelxl_version_number           2014/6





_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_TFA-DPPBO_a
_database_code_depnum_ccdc_archive 'CCDC 2381910'
loop_
_audit_author_name
_audit_author_address
'Deborah de Alencar Simoni'
;Institute of Chemistry, State University of Campinas, Campinas
Brazil
;
#Added by publCIF



_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H40 F9 O8 P2 Tb'
_chemical_formula_sum            'C43 H40 F9 O8 P2 Tb'
_chemical_formula_weight         1076.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4899(11)
_cell_length_b                   13.4321(12)
_cell_length_c                   15.2194(14)
_cell_angle_alpha                82.156(2)
_cell_angle_beta                 72.742(2)
_cell_angle_gamma                88.205(2)
_cell_volume                     2222.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9566
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.09

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            83168
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11486
_reflns_number_gt                10626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+2.5015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11486
_refine_ls_number_parameters     581
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.50244(2) 0.78529(2) 0.71411(2) 0.01130(3) Uani 1 1 d . . . . .
P1 P 0.44966(4) 0.50991(3) 0.78818(3) 0.01673(9) Uani 1 1 d . . . . .
F1 F 0.95328(12) 0.68076(14) 0.45982(10) 0.0513(4) Uani 1 1 d . . . . .
O1 O 0.49599(12) 0.61402(10) 0.74874(9) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.40897(17) 0.48748(15) 0.91274(12) 0.0206(4) Uani 1 1 d . . . . .
H1A H 0.3384 0.5274 0.9387 0.025 Uiso 1 1 calc R U . . .
H1B H 0.3871 0.4172 0.9336 0.025 Uiso 1 1 calc R U . . .
P2 P 0.69464(4) 0.84787(4) 0.85829(3) 0.01826(9) Uani 1 1 d . . . . .
F2 F 0.92285(13) 0.63520(14) 0.60521(11) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.61633(12) 0.82596(11) 0.80095(9) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.51424(18) 0.51439(15) 0.94777(12) 0.0225(4) Uani 1 1 d . . . . .
H2A H 0.5871 0.4798 0.9167 0.027 Uiso 1 1 calc R U . . .
H2B H 0.5304 0.5861 0.9323 0.027 Uiso 1 1 calc R U . . .
F3 F 0.94535(13) 0.79037(13) 0.54995(12) 0.0519(4) Uani 1 1 d . . . . .
O3 O 0.70445(12) 0.73699(10) 0.64313(9) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.31711(17) 0.48185(14) 0.75555(13) 0.0198(4) Uani 1 1 d . . . . .
F4 F 0.2481(2) 0.66732(13) 1.04842(10) 0.0783(7) Uani 1 1 d . . . . .
O4 O 0.50279(12) 0.72899(10) 0.57518(9) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.24580(19) 0.39631(16) 0.79671(14) 0.0269(4) Uani 1 1 d . . . . .
H4 H 0.2666 0.3519 0.8420 0.032 Uiso 1 1 calc R U . . .
F5 F 0.11055(14) 0.77649(17) 1.04745(11) 0.0652(5) Uani 1 1 d . . . . .
O5 O 0.37924(12) 0.74984(10) 0.86924(9) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.1435(2) 0.37718(18) 0.77033(16) 0.0327(5) Uani 1 1 d . . . . .
H5 H 0.0962 0.3200 0.7979 0.039 Uiso 1 1 calc R U . . .
F6 F 0.28909(14) 0.82228(13) 1.03704(10) 0.0509(4) Uani 1 1 d . . . . .
O6 O 0.30623(12) 0.77917(11) 0.70651(9) 0.0239(3) Uani 1 1 d . . . . .
C6 C 0.1122(2) 0.44313(19) 0.70319(16) 0.0337(5) Uani 1 1 d . . . . .
H6 H 0.0434 0.4307 0.6860 0.040 Uiso 1 1 calc R U . . .
F7A F 0.2413(6) 1.0437(3) 0.8531(5) 0.075(3) Uani 0.665(16) 1 d . U P A 1
F7B F 0.2128(5) 1.0417(6) 0.7973(14) 0.076(4) Uani 0.335(16) 1 d . U P A 2
O7 O 0.40986(14) 0.93437(11) 0.75844(10) 0.0280(3) Uani 1 1 d . . . . .
C7 C 0.1833(2) 0.52779(18) 0.66153(16) 0.0330(5) Uani 1 1 d . . . . .
H7 H 0.1623 0.5718 0.6160 0.040 Uiso 1 1 calc R U . . .
F8 F 0.3644(2) 1.14842(19) 0.81815(16) 0.0905(8) Uani 1 1 d . . . . .
O8 O 0.59456(13) 0.91486(11) 0.59996(10) 0.0259(3) Uani 1 1 d . . . . .
C8 C 0.28581(19) 0.54752(16) 0.68718(15) 0.0261(4) Uani 1 1 d . . . . .
H8 H 0.3334 0.6044 0.6588 0.031 Uiso 1 1 calc R U . . .
F9 F 0.2671(2) 1.15132(18) 0.72304(15) 0.0905(8) Uani 1 1 d . . . . .
C9 C 0.56768(17) 0.42184(14) 0.74541(13) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.5608(2) 0.32080(17) 0.78023(16) 0.0354(5) Uani 1 1 d . . . . .
H10 H 0.4932 0.2958 0.8284 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6543(3) 0.25665(19) 0.74362(19) 0.0439(6) Uani 1 1 d . . . . .
H11 H 0.6489 0.1887 0.7670 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7549(2) 0.2932(2) 0.67283(19) 0.0420(6) Uani 1 1 d . . . . .
H12 H 0.8176 0.2501 0.6486 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7630(2) 0.3937(2) 0.63777(19) 0.0425(6) Uani 1 1 d . . . . .
H13 H 0.8311 0.4183 0.5898 0.051 Uiso 1 1 calc R U . . .
C14 C 0.66955(19) 0.45819(17) 0.67408(16) 0.0313(5) Uani 1 1 d . . . . .
H14 H 0.6753 0.5261 0.6505 0.038 Uiso 1 1 calc R U . . .
C15 C 0.60891(18) 0.88864(15) 0.96647(13) 0.0229(4) Uani 1 1 d . . . . .
H15A H 0.5546 0.8347 1.0035 0.027 Uiso 1 1 calc R U . . .
H15B H 0.6647 0.9025 1.0004 0.027 Uiso 1 1 calc R U . . .
C16 C 0.53386(17) 0.98263(15) 0.95351(13) 0.0223(4) Uani 1 1 d . . . . .
H16A H 0.5875 1.0362 0.9148 0.027 Uiso 1 1 calc R U . . .
H16B H 0.4755 0.9682 0.9220 0.027 Uiso 1 1 calc R U . . .
C17 C 0.77749(16) 0.73757(14) 0.88486(13) 0.0204(4) Uani 1 1 d . . . . .
C18 C 0.78519(18) 0.65958(15) 0.83175(14) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.7447 0.6641 0.7868 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8533(2) 0.57535(16) 0.84606(16) 0.0307(5) Uani 1 1 d . . . . .
H19 H 0.8580 0.5232 0.8108 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9142(2) 0.56838(17) 0.91232(16) 0.0328(5) Uani 1 1 d . . . . .
H20 H 0.9606 0.5120 0.9210 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9063(2) 0.64548(17) 0.96601(15) 0.0307(5) Uani 1 1 d . . . . .
H21 H 0.9467 0.6404 1.0111 0.037 Uiso 1 1 calc R U . . .
C22 C 0.83813(18) 0.72996(16) 0.95235(14) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.8328 0.7816 0.9883 0.031 Uiso 1 1 calc R U . . .
C23 C 0.80545(17) 0.94391(15) 0.79551(14) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.83209(19) 0.95992(16) 0.69941(14) 0.0273(4) Uani 1 1 d . . . . .
H24 H 0.7900 0.9245 0.6699 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9221(2) 1.02922(18) 0.64773(16) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.9401 1.0402 0.5834 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9849(2) 1.08169(18) 0.69130(18) 0.0390(5) Uani 1 1 d . . . . .
H26 H 1.0459 1.1272 0.6563 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9573(2) 1.06670(19) 0.78676(19) 0.0416(6) Uani 1 1 d . . . . .
H27 H 0.9990 1.1030 0.8160 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8680(2) 0.99786(17) 0.83937(16) 0.0329(5) Uani 1 1 d . . . . .
H28 H 0.8500 0.9877 0.9037 0.040 Uiso 1 1 calc R U . . .
C29 C 0.89458(19) 0.70489(18) 0.54377(15) 0.0292(4) Uani 1 1 d . . . . .
C30 C 0.75629(17) 0.71444(14) 0.56320(13) 0.0210(4) Uani 1 1 d . . . . .
C31 C 0.70699(18) 0.69481(16) 0.49546(13) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.7589 0.6791 0.4395 0.030 Uiso 1 1 calc R U . . .
C32 C 0.57933(18) 0.69759(14) 0.50790(13) 0.0213(4) Uani 1 1 d . . . . .
C33 C 0.5329(2) 0.65718(17) 0.43713(15) 0.0293(4) Uani 1 1 d . . . . .
H33A H 0.5887 0.6752 0.3764 0.044 Uiso 1 1 calc R U . . .
H33B H 0.4544 0.6852 0.4390 0.044 Uiso 1 1 calc R U . . .
H33C H 0.5259 0.5853 0.4507 0.044 Uiso 1 1 calc R U . . .
C34 C 0.2281(2) 0.75769(17) 1.00904(15) 0.0314(5) Uani 1 1 d . . . . .
C35 C 0.26696(18) 0.76447(15) 0.90291(14) 0.0240(4) Uani 1 1 d . . . . .
C36 C 0.17818(18) 0.78329(17) 0.85919(15) 0.0292(4) Uani 1 1 d . . . . .
H36 H 0.0990 0.7941 0.8949 0.035 Uiso 1 1 calc R U . . .
C37 C 0.20212(18) 0.78696(16) 0.76207(14) 0.0252(4) Uani 1 1 d . . . . .
C38 C 0.0968(2) 0.7999(2) 0.72211(17) 0.0370(5) Uani 1 1 d . . . . .
H38A H 0.1249 0.7939 0.6571 0.056 Uiso 1 1 calc R U . . .
H38B H 0.0618 0.8651 0.7306 0.056 Uiso 1 1 calc R U . . .
H38C H 0.0362 0.7490 0.7532 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3187(2) 1.09070(17) 0.7736(2) 0.0396(6) Uani 1 1 d . . . . .
C40 C 0.41482(19) 1.02200(15) 0.71937(16) 0.0279(4) Uani 1 1 d . . . . .
C41 C 0.4934(3) 1.06367(18) 0.6367(2) 0.0531(8) Uani 1 1 d . . . . .
H41 H 0.4859 1.1314 0.6163 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5851(2) 1.00749(17) 0.58171(16) 0.0325(5) Uani 1 1 d . . . . .
C43 C 0.6766(3) 1.0609(2) 0.49735(19) 0.0481(7) Uani 1 1 d . . . . .
H43A H 0.7103 1.0141 0.4542 0.072 Uiso 1 1 calc R U . . .
H43B H 0.7407 1.0885 0.5155 0.072 Uiso 1 1 calc R U . . .
H43C H 0.6372 1.1141 0.4685 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.2417(14) . ?
Tb1 O1 2.2875(13) . ?
Tb1 O6 2.2961(14) . ?
Tb1 O8 2.3166(14) . ?
Tb1 O7 2.3251(14) . ?
Tb1 O4 2.3396(13) . ?
Tb1 O5 2.3574(13) . ?
Tb1 O3 2.3631(13) . ?
P1 O1 1.4924(14) . ?
P1 C1 1.7973(18) . ?
P1 C3 1.8011(19) . ?
P1 C9 1.8021(19) . ?
F1 C29 1.334(2) . ?
C1 C2 1.530(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
P2 O2 1.4868(14) . ?
P2 C15 1.7975(19) . ?
P2 C17 1.8005(19) . ?
P2 C23 1.801(2) . ?
F2 C29 1.334(3) . ?
C2 C2 1.522(4) 2_667 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
F3 C29 1.331(3) . ?
O3 C30 1.259(2) . ?
C3 C8 1.393(3) . ?
C3 C4 1.394(3) . ?
F4 C34 1.323(3) . ?
O4 C32 1.249(2) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
F5 C34 1.334(3) . ?
O5 C35 1.259(2) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
F6 C34 1.320(3) . ?
O6 C37 1.254(2) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
F7A C39 1.357(4) . ?
F7B C39 1.329(7) . ?
F7B F9 1.737(14) . ?
O7 C40 1.239(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
F8 C39 1.311(3) . ?
O8 C42 1.246(3) . ?
C8 H8 0.9300 . ?
F9 C39 1.295(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.387(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.530(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.526(4) 2_677 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.393(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.390(3) . ?
C23 C28 1.392(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.532(3) . ?
C30 C31 1.372(3) . ?
C31 C32 1.422(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.503(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.533(3) . ?
C35 C36 1.374(3) . ?
C36 C37 1.415(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.503(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.535(3) . ?
C40 C41 1.370(3) . ?
C41 C42 1.407(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.504(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 100.71(5) . . ?
O2 Tb1 O6 143.59(5) . . ?
O1 Tb1 O6 88.49(5) . . ?
O2 Tb1 O8 89.40(5) . . ?
O1 Tb1 O8 142.50(5) . . ?
O6 Tb1 O8 104.55(5) . . ?
O2 Tb1 O7 79.90(5) . . ?
O1 Tb1 O7 144.86(5) . . ?
O6 Tb1 O7 72.98(5) . . ?
O8 Tb1 O7 72.26(5) . . ?
O2 Tb1 O4 145.97(5) . . ?
O1 Tb1 O4 76.13(5) . . ?
O6 Tb1 O4 70.41(5) . . ?
O8 Tb1 O4 75.60(5) . . ?
O7 Tb1 O4 122.20(5) . . ?
O2 Tb1 O5 74.46(5) . . ?
O1 Tb1 O5 73.86(5) . . ?
O6 Tb1 O5 74.51(5) . . ?
O8 Tb1 O5 143.28(5) . . ?
O7 Tb1 O5 72.53(5) . . ?
O4 Tb1 O5 133.83(5) . . ?
O2 Tb1 O3 72.86(5) . . ?
O1 Tb1 O3 76.47(5) . . ?
O6 Tb1 O3 143.28(5) . . ?
O8 Tb1 O3 72.23(5) . . ?
O7 Tb1 O3 134.91(5) . . ?
O4 Tb1 O3 73.50(5) . . ?
O5 Tb1 O3 130.15(5) . . ?
O1 P1 C1 113.39(8) . . ?
O1 P1 C3 111.47(8) . . ?
C1 P1 C3 107.26(9) . . ?
O1 P1 C9 108.95(9) . . ?
C1 P1 C9 106.75(9) . . ?
C3 P1 C9 108.83(9) . . ?
P1 O1 Tb1 161.07(8) . . ?
C2 C1 P1 111.27(13) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O2 P2 C15 112.76(9) . . ?
O2 P2 C17 110.44(9) . . ?
C15 P2 C17 107.57(9) . . ?
O2 P2 C23 110.31(9) . . ?
C15 P2 C23 108.36(9) . . ?
C17 P2 C23 107.21(9) . . ?
P2 O2 Tb1 177.13(9) . . ?
C2 C2 C1 111.8(2) 2_667 . ?
C2 C2 H2A 109.3 2_667 . ?
C1 C2 H2A 109.3 . . ?
C2 C2 H2B 109.3 2_667 . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C30 O3 Tb1 131.78(12) . . ?
C8 C3 C4 119.48(18) . . ?
C8 C3 P1 118.85(15) . . ?
C4 C3 P1 121.67(15) . . ?
C32 O4 Tb1 137.11(13) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C35 O5 Tb1 128.92(13) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C37 O6 Tb1 135.40(13) . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C39 F7B F9 47.7(4) . . ?
C40 O7 Tb1 134.09(14) . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C42 O8 Tb1 138.94(14) . . ?
C7 C8 C3 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C39 F9 F7B 49.4(4) . . ?
C10 C9 C14 119.18(19) . . ?
C10 C9 P1 123.10(16) . . ?
C14 C9 P1 117.72(15) . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.3(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P2 112.84(13) . . ?
C16 C15 H15A 109.0 . . ?
P2 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
P2 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C16 C15 111.4(2) 2_677 . ?
C16 C16 H16A 109.3 2_677 . ?
C15 C16 H16A 109.3 . . ?
C16 C16 H16B 109.3 2_677 . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 119.64(18) . . ?
C18 C17 P2 117.59(15) . . ?
C22 C17 P2 122.68(15) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 119.93(19) . . ?
C24 C23 P2 117.63(15) . . ?
C28 C23 P2 122.36(16) . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.7(2) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
F3 C29 F2 106.27(19) . . ?
F3 C29 F1 105.92(18) . . ?
F2 C29 F1 106.64(18) . . ?
F3 C29 C30 111.63(18) . . ?
F2 C29 C30 111.40(17) . . ?
F1 C29 C30 114.46(18) . . ?
O3 C30 C31 129.78(18) . . ?
O3 C30 C29 112.41(17) . . ?
C31 C30 C29 117.77(17) . . ?
C30 C31 C32 122.27(17) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
O4 C32 C31 124.27(18) . . ?
O4 C32 C33 117.74(18) . . ?
C31 C32 C33 117.96(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F6 C34 F4 106.7(2) . . ?
F6 C34 F5 105.65(18) . . ?
F4 C34 F5 106.1(2) . . ?
F6 C34 C35 111.68(17) . . ?
F4 C34 C35 111.63(18) . . ?
F5 C34 C35 114.5(2) . . ?
O5 C35 C36 129.81(19) . . ?
O5 C35 C34 112.47(19) . . ?
C36 C35 C34 117.70(18) . . ?
C35 C36 C37 122.81(18) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
O6 C37 C36 124.16(19) . . ?
O6 C37 C38 117.31(19) . . ?
C36 C37 C38 118.53(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F9 C39 F8 105.3(2) . . ?
F9 C39 F7B 82.9(8) . . ?
F8 C39 F7B 131.6(8) . . ?
F9 C39 F7A 114.8(4) . . ?
F8 C39 F7A 92.9(5) . . ?
F9 C39 C40 114.6(2) . . ?
F8 C39 C40 112.2(2) . . ?
F7B C39 C40 106.4(4) . . ?
F7A C39 C40 114.4(2) . . ?
O7 C40 C41 128.8(2) . . ?
O7 C40 C39 113.5(2) . . ?
C41 C40 C39 117.6(2) . . ?
C40 C41 C42 122.2(2) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
O8 C42 C41 122.8(2) . . ?
O8 C42 C43 118.1(2) . . ?
C41 C42 C43 119.1(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6





_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
