# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2025

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2411638'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_compound_1          
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check
RESPONSE: These voids should be occupied for others volatile solvent molecules that probably were evaporated from the crystal lattice before measuring the crystal data
;
_vrf_PLAT360_compound_1          
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C30      - C31      .       1.32 Ang.
RESPONSE: This small distance is because these two C atoms are disordered but the disorder model was not satisfactory
;
_vrf_PLAT430_compound_1          
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.72 Ang.
RESPONSE: This contact is clearly an H-bond but the corresponding H-atom (O3) has not been included in the model
;
# Added during the CSD deposition process: Thursday 19 December 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 Cl0.5 O3 P Yb0.5, Cl, C4 H8 O'
_chemical_formula_sum            'C31 H49 Cl1.50 O4 P Yb0.50'
_chemical_formula_weight         656.36
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   24.1565(11)
_cell_length_b                   24.1565(11)
_cell_length_c                   12.1744(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7104.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.530
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.7502.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64202
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                9282
_reflns_number_total             10751
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.029(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         10751
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.113
_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)+(0.0644P)²+5.9490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.971(12)
 0.029(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl2A)
4. Others
 Fixed Sof: Cl2(0.5) Cl2A(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C16(H16), C4(H4), C2(H2), C8(H8), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C13(H13A,H13B), C11(H11A,H11B), C5(H5A,H5B), C3(H3A,H3B),
 C9(H9A,H9B), C20(H20A,H20B), C1(H1A,H1B), C10(H10A,H10B), C21(H21A,H21B),
 C15(H15A,H15B), C7(H7A,H7B), C17(H17A,H17B), C31(H31A,H31B), C30(H30A,H30B),
 C28(H28A,H28B), C29(H29A,H29B)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C27(H27), C23(H23), C25(H25)
;
_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 0.500000 0.500000 0.59644(4) 0.02266(8) Uani 1 2 d S T P . .
P1 P 0.52631(5) 0.34999(5) 0.60664(9) 0.0207(2) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.500000 0.81597(18) 0.0521(7) Uani 1 2 d S T P . .
O1 O 0.51308(15) 0.41129(16) 0.5955(3) 0.0260(7) Uani 1 1 d . . . . .
C19 C 0.5351(2) 0.3523(2) 0.3819(4) 0.0282(10) Uani 1 1 d . . . . .
H19A H 0.496179 0.339438 0.379178 0.034 Uiso 1 1 calc R U . . .
H19B H 0.534863 0.393167 0.387775 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5655(3) 0.2721(2) 0.2674(4) 0.0319(11) Uani 1 1 d . . . . .
H13A H 0.527009 0.258081 0.263874 0.038 Uiso 1 1 calc R U . . .
H13B H 0.584779 0.260962 0.199220 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5948(2) 0.2473(2) 0.3662(4) 0.0271(10) Uani 1 1 d . . . . .
H12 H 0.595208 0.206048 0.359263 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6544(2) 0.2688(2) 0.3720(4) 0.0320(11) Uani 1 1 d . . . . .
H11A H 0.673334 0.253026 0.437010 0.038 Uiso 1 1 calc R U . . .
H11B H 0.675049 0.257274 0.305520 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6051(2) 0.3879(2) 0.7551(4) 0.0290(10) Uani 1 1 d . . . . .
H5A H 0.632169 0.389082 0.694132 0.035 Uiso 1 1 calc R U . . .
H5B H 0.584243 0.423157 0.755068 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5649(3) 0.3351(3) 0.2766(4) 0.0330(12) Uani 1 1 d . . . . .
H16 H 0.545393 0.351188 0.211650 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5966(2) 0.2846(2) 0.7413(4) 0.0274(10) Uani 1 1 d . . . . .
H3A H 0.570819 0.253166 0.730990 0.033 Uiso 1 1 calc R U . . .
H3B H 0.623931 0.283722 0.680653 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5644(2) 0.3388(2) 0.7369(4) 0.0253(10) Uani 1 1 d . . . . .
C9 C 0.5223(3) 0.3397(3) 0.8330(4) 0.0302(11) Uani 1 1 d . . . . .
H9A H 0.501383 0.374930 0.831917 0.036 Uiso 1 1 calc R U . . .
H9B H 0.495579 0.308932 0.824188 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6358(3) 0.3815(3) 0.8642(4) 0.0356(12) Uani 1 1 d . . . . .
H4 H 0.662203 0.412986 0.874024 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5645(2) 0.2635(2) 0.4716(4) 0.0241(9) Uani 1 1 d . . . . .
H20A H 0.583360 0.246773 0.535664 0.029 Uiso 1 1 calc R U . . .
H20B H 0.526068 0.249420 0.469300 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6677(3) 0.3264(3) 0.8653(5) 0.0397(14) Uani 1 1 d . . . . .
H1A H 0.687653 0.322249 0.935886 0.048 Uiso 1 1 calc R U . . .
H1B H 0.695234 0.325918 0.805165 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6267(3) 0.2782(2) 0.8507(4) 0.0358(11) Uani 1 1 d . . . . .
H2 H 0.647341 0.242301 0.851274 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5640(2) 0.3274(2) 0.4835(3) 0.0221(9) Uani 1 1 d . . . . .
C24 C 0.3719(3) 0.2539(3) 0.3917(6) 0.0522(18) Uani 1 1 d . . . . .
H24 H 0.365131 0.219706 0.355533 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5843(3) 0.2787(3) 0.9459(4) 0.0423(16) Uani 1 1 d . . . . .
H10A H 0.558126 0.247498 0.937735 0.051 Uiso 1 1 calc R U . . .
H10B H 0.603826 0.274521 1.016992 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4630(2) 0.3102(2) 0.6209(4) 0.0295(10) Uani 1 1 d . . . . .
H21A H 0.473829 0.271932 0.640255 0.035 Uiso 1 1 calc R U . . .
H21B H 0.442770 0.325445 0.684815 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3528(4) 0.3494(3) 0.4143(7) 0.055(2) Uani 1 1 d . . . . .
H26 H 0.332519 0.381337 0.393292 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6252(3) 0.3569(3) 0.2804(4) 0.0336(12) Uani 1 1 d . . . . .
H15A H 0.645059 0.346373 0.212446 0.040 Uiso 1 1 calc R U . . .
H15B H 0.625224 0.397798 0.286216 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5527(3) 0.3337(3) 0.9439(4) 0.0402(15) Uani 1 1 d . . . . .
H8 H 0.525033 0.334113 1.004877 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6536(2) 0.3316(2) 0.3799(4) 0.0292(10) Uani 1 1 d . . . . .
H14 H 0.692651 0.345321 0.382710 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3922(3) 0.3532(3) 0.4953(6) 0.0426(14) Uani 1 1 d . . . . .
H27 H 0.398910 0.387839 0.529867 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5924(3) 0.3819(3) 0.9583(4) 0.0423(15) Uani 1 1 d . . . . .
H7A H 0.611482 0.378774 1.030050 0.051 Uiso 1 1 calc R U . . .
H7B H 0.571631 0.417173 0.957243 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4122(3) 0.2569(3) 0.4748(6) 0.0393(13) Uani 1 1 d . . . . .
H23 H 0.432474 0.224678 0.494768 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4225(2) 0.3065(2) 0.5273(4) 0.0301(10) Uani 1 1 d . . . . .
C25 C 0.3425(4) 0.2995(3) 0.3630(7) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.314809 0.297095 0.307731 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6241(2) 0.3491(2) 0.4856(4) 0.0251(9) Uani 1 1 d . . . . .
H17A H 0.624014 0.389981 0.491680 0.030 Uiso 1 1 calc R U . . .
H17B H 0.643818 0.333826 0.550075 0.030 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4914(3) 0.1819(2) 0.7503(6) 0.0816(19) Uani 0.5 1 d . . P A 1
O2 O 0.5907(2) 0.5177(2) 0.6459(7) 0.0649(19) Uani 1 1 d . . . . .
Cl2A Cl 0.4978(3) 0.1682(2) 0.6784(6) 0.0816(19) Uani 0.5 1 d . . P B 2
O3 O 0.4468(3) 0.4944(2) 0.4372(5) 0.0675(19) Uani 1 1 d . . . . .
C31 C 0.4090(14) 0.4979(6) 0.1666(13) 0.26(2) Uani 1 1 d . . . . .
H31A H 0.379688 0.509765 0.218204 0.309 Uiso 1 1 calc R U . . .
H31B H 0.430304 0.531172 0.145040 0.309 Uiso 1 1 calc R U . . .
O4 O 0.4480(8) 0.4575(5) 0.2261(7) 0.204(8) Uani 1 1 d . . . . .
C30 C 0.3855(7) 0.4766(7) 0.078(2) 0.138(8) Uani 1 1 d . . . . .
H30A H 0.400548 0.492876 0.009633 0.165 Uiso 1 1 calc R U . . .
H30B H 0.344757 0.480863 0.079338 0.165 Uiso 1 1 calc R U . . .
C28 C 0.4323(8) 0.4071(6) 0.1803(13) 0.123(6) Uani 1 1 d . . . . .
H28A H 0.465258 0.385207 0.158891 0.148 Uiso 1 1 calc R U . . .
H28B H 0.410118 0.385199 0.233158 0.148 Uiso 1 1 calc R U . . .
C29 C 0.4022(9) 0.4201(6) 0.092(2) 0.219(14) Uani 1 1 d . . . . .
H29A H 0.368248 0.397136 0.093637 0.263 Uiso 1 1 calc R U . . .
H29B H 0.423475 0.409130 0.026257 0.263 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 Cl1 2.673(2) . ?
Yb1 O1 2.166(4) 6_554 ?
Yb1 O1 2.166(4) . ?
Yb1 O2 2.313(5) . ?
Yb1 O2 2.313(5) 6_554 ?
Yb1 O3 2.330(5) . ?
Yb1 O3 2.330(5) 6_554 ?
P1 O1 1.521(4) . ?
P1 C6 1.853(5) . ?
P1 C18 1.837(5) . ?
P1 C21 1.813(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C16 1.529(7) . ?
C19 C18 1.542(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.519(7) . ?
C13 C16 1.525(9) . ?
C12 H12 1.0000 . ?
C12 C11 1.534(8) . ?
C12 C20 1.527(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.521(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.555(8) . ?
C5 C4 1.528(7) . ?
C16 H16 1.0000 . ?
C16 C15 1.549(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C6 1.526(8) . ?
C3 C2 1.524(7) . ?
C6 C9 1.550(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.543(7) . ?
C4 H4 1.0000 . ?
C4 C1 1.539(9) . ?
C4 C7 1.552(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.549(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.539(9) . ?
C2 H2 1.0000 . ?
C2 C10 1.546(9) . ?
C18 C17 1.544(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.406(9) . ?
C24 C25 1.357(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.532(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.505(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(9) . ?
C26 C25 1.379(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.521(8) . ?
C8 H8 1.0000 . ?
C8 C7 1.518(10) . ?
C14 H14 1.0000 . ?
C14 C17 1.530(7) . ?
C27 H27 0.9500 . ?
C27 C22 1.400(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.382(8) . ?
C25 H25 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O4 1.54(2) . ?
C31 C30 1.32(3) . ?
O4 C28 1.392(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.43(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.33(2) . ?
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
O1 Yb1 Cl1 90.31(11) 6_554 . ?
O1 Yb1 Cl1 90.31(11) . . ?
O1 Yb1 O1 179.4(2) 6_554 . ?
O1 Yb1 O2 92.63(19) 6_554 6_554 ?
O1 Yb1 O2 87.53(18) 6_554 . ?
O1 Yb1 O2 92.62(19) . . ?
O1 Yb1 O2 87.53(18) . 6_554 ?
O1 Yb1 O3 91.08(16) . . ?
O1 Yb1 O3 88.42(17) 6_554 . ?
O1 Yb1 O3 91.07(16) 6_554 6_554 ?
O1 Yb1 O3 88.42(17) . 6_554 ?
O2 Yb1 Cl1 74.9(2) . . ?
O2 Yb1 Cl1 74.9(2) 6_554 . ?
O2 Yb1 O2 149.8(4) . 6_554 ?
O2 Yb1 O3 71.5(3) 6_554 . ?
O2 Yb1 O3 138.6(3) 6_554 6_554 ?
O2 Yb1 O3 71.5(3) . 6_554 ?
O2 Yb1 O3 138.6(3) . . ?
O3 Yb1 Cl1 146.3(2) 6_554 . ?
O3 Yb1 Cl1 146.3(2) . . ?
O3 Yb1 O3 67.4(4) 6_554 . ?
O1 P1 C6 108.8(2) . . ?
O1 P1 C18 108.7(2) . . ?
O1 P1 C21 110.3(2) . . ?
C18 P1 C6 114.2(2) . . ?
C21 P1 C6 105.0(2) . . ?
C21 P1 C18 109.8(2) . . ?
P1 O1 Yb1 173.4(3) . . ?
H19A C19 H19B 108.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 C18 110.6(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12 C13 C16 109.9(4) . . ?
C16 C13 H13A 109.7 . . ?
C16 C13 H13B 109.7 . . ?
C13 C12 H12 109.4 . . ?
C13 C12 C11 109.9(4) . . ?
C13 C12 C20 109.9(4) . . ?
C11 C12 H12 109.4 . . ?
C20 C12 H12 109.4 . . ?
C20 C12 C11 108.9(4) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C14 C11 C12 109.2(5) . . ?
C14 C11 H11A 109.8 . . ?
C14 C11 H11B 109.8 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.7(4) . . ?
C19 C16 H16 109.5 . . ?
C19 C16 C15 109.0(4) . . ?
C13 C16 C19 109.7(4) . . ?
C13 C16 H16 109.5 . . ?
C13 C16 C15 109.5(5) . . ?
C15 C16 H16 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C6 C3 H3A 109.4 . . ?
C6 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C6 111.1(4) . . ?
C5 C6 P1 109.0(3) . . ?
C3 C6 P1 114.1(3) . . ?
C3 C6 C5 109.0(5) . . ?
C3 C6 C9 108.7(4) . . ?
C9 C6 P1 108.6(4) . . ?
C9 C6 C5 107.3(4) . . ?
C6 C9 H9A 109.6 . . ?
C6 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 C6 110.3(5) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C5 C4 H4 109.7 . . ?
C5 C4 C1 109.8(5) . . ?
C5 C4 C7 108.3(5) . . ?
C1 C4 H4 109.7 . . ?
C1 C4 C7 109.6(5) . . ?
C7 C4 H4 109.7 . . ?
C12 C20 H20A 109.7 . . ?
C12 C20 H20B 109.7 . . ?
C12 C20 C18 109.8(4) . . ?
H20A C20 H20B 108.2 . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
C4 C1 H1A 109.8 . . ?
C4 C1 H1B 109.8 . . ?
C4 C1 C2 109.3(5) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C3 C2 C1 109.3(5) . . ?
C3 C2 H2 109.4 . . ?
C3 C2 C10 109.9(5) . . ?
C1 C2 H2 109.4 . . ?
C1 C2 C10 109.4(5) . . ?
C10 C2 H2 109.4 . . ?
C19 C18 P1 108.3(3) . . ?
C19 C18 C20 108.5(4) . . ?
C19 C18 C17 107.8(4) . . ?
C20 C18 P1 112.1(3) . . ?
C17 C18 P1 110.5(3) . . ?
C17 C18 C20 109.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.5(7) . . ?
C2 C10 H10A 109.9 . . ?
C2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C8 C10 C2 108.9(5) . . ?
C8 C10 H10A 109.9 . . ?
C8 C10 H10B 109.9 . . ?
P1 C21 H21A 107.2 . . ?
P1 C21 H21B 107.2 . . ?
H21A C21 H21B 106.8 . . ?
C22 C21 P1 120.5(4) . . ?
C22 C21 H21A 107.2 . . ?
C22 C21 H21B 107.2 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.7(7) . . ?
C25 C26 H26 119.7 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 C16 108.1(4) . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C9 C8 H8 109.2 . . ?
C10 C8 C9 109.4(5) . . ?
C10 C8 H8 109.2 . . ?
C7 C8 C9 109.3(5) . . ?
C7 C8 C10 110.4(6) . . ?
C7 C8 H8 109.2 . . ?
C11 C14 C15 110.9(4) . . ?
C11 C14 H14 108.7 . . ?
C11 C14 C17 109.6(4) . . ?
C15 C14 H14 108.7 . . ?
C15 C14 C17 110.4(5) . . ?
C17 C14 H14 108.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C22 120.5(6) . . ?
C22 C27 H27 119.8 . . ?
C4 C7 H7A 109.7 . . ?
C4 C7 H7B 109.7 . . ?
C8 C7 C4 109.6(5) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C27 C22 C21 120.2(5) . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 C27 118.5(6) . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C14 C17 C18 109.3(4) . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
H31A C31 H31B 107.7 . . ?
O4 C31 H31A 108.8 . . ?
O4 C31 H31B 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C30 C31 O4 113.7(12) . . ?
C28 O4 C31 101.5(12) . . ?
C31 C30 H30A 112.0 . . ?
C31 C30 H30B 112.0 . . ?
C31 C30 C29 98.7(15) . . ?
H30A C30 H30B 109.7 . . ?
C29 C30 H30A 112.0 . . ?
C29 C30 H30B 112.0 . . ?
O4 C28 H28A 110.7 . . ?
O4 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 O4 105.3(11) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C30 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
C28 C29 C30 118.3(19) . . ?
C28 C29 H29A 107.7 . . ?
C28 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?

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
P1 C6 C9 C8 -176.9(4) . . . . ?
P1 C18 C17 C14 -177.7(4) . . . . ?
P1 C21 C22 C27 -69.0(7) . . . . ?
P1 C21 C22 C23 114.3(6) . . . . ?
O1 P1 C6 C5 -38.5(4) . . . . ?
O1 P1 C6 C3 -160.6(4) . . . . ?
O1 P1 C6 C9 78.0(4) . . . . ?
O1 P1 C18 C19 -43.9(4) . . . . ?
O1 P1 C18 C20 -163.7(3) . . . . ?
O1 P1 C18 C17 74.0(4) . . . . ?
O1 P1 C21 C22 66.5(5) . . . . ?
C19 C16 C15 C14 60.2(6) . . . . ?
C19 C18 C17 C14 -59.5(5) . . . . ?
C13 C12 C11 C14 58.7(5) . . . . ?
C13 C12 C20 C18 -60.3(5) . . . . ?
C13 C16 C15 C14 -59.8(5) . . . . ?
C12 C13 C16 C19 -59.4(6) . . . . ?
C12 C13 C16 C15 60.2(5) . . . . ?
C12 C11 C14 C15 -59.9(5) . . . . ?
C12 C11 C14 C17 62.1(5) . . . . ?
C12 C20 C18 P1 178.3(3) . . . . ?
C12 C20 C18 C19 58.7(5) . . . . ?
C12 C20 C18 C17 -58.7(5) . . . . ?
C11 C12 C20 C18 60.2(5) . . . . ?
C11 C14 C17 C18 -60.4(5) . . . . ?
C5 C6 C9 C8 -59.3(6) . . . . ?
C5 C4 C1 C2 -59.6(6) . . . . ?
C5 C4 C7 C8 60.9(6) . . . . ?
C16 C19 C18 P1 179.7(4) . . . . ?
C16 C19 C18 C20 -58.4(6) . . . . ?
C16 C19 C18 C17 60.0(6) . . . . ?
C16 C13 C12 C11 -59.5(6) . . . . ?
C16 C13 C12 C20 60.4(6) . . . . ?
C16 C15 C14 C11 60.3(6) . . . . ?
C16 C15 C14 C17 -61.3(6) . . . . ?
C3 C6 C9 C8 58.5(6) . . . . ?
C3 C2 C10 C8 -59.6(7) . . . . ?
C6 P1 C18 C19 -165.6(4) . . . . ?
C6 P1 C18 C20 74.7(4) . . . . ?
C6 P1 C18 C17 -47.7(4) . . . . ?
C6 P1 C21 C22 -176.4(4) . . . . ?
C6 C5 C4 C1 58.4(6) . . . . ?
C6 C5 C4 C7 -61.2(6) . . . . ?
C6 C3 C2 C1 -60.3(6) . . . . ?
C6 C3 C2 C10 59.7(6) . . . . ?
C6 C9 C8 C10 -60.1(7) . . . . ?
C6 C9 C8 C7 60.8(6) . . . . ?
C9 C8 C7 C4 -60.7(6) . . . . ?
C4 C5 C6 P1 177.8(4) . . . . ?
C4 C5 C6 C3 -57.2(6) . . . . ?
C4 C5 C6 C9 60.4(6) . . . . ?
C4 C1 C2 C3 60.1(6) . . . . ?
C4 C1 C2 C10 -60.3(6) . . . . ?
C20 C12 C11 C14 -61.8(5) . . . . ?
C20 C18 C17 C14 58.3(5) . . . . ?
C1 C4 C7 C8 -58.9(6) . . . . ?
C1 C2 C10 C8 60.4(6) . . . . ?
C2 C3 C6 P1 -179.8(4) . . . . ?
C2 C3 C6 C5 58.1(6) . . . . ?
C2 C3 C6 C9 -58.5(6) . . . . ?
C2 C10 C8 C9 59.8(7) . . . . ?
C2 C10 C8 C7 -60.5(6) . . . . ?
C18 P1 C6 C5 83.1(4) . . . . ?
C18 P1 C6 C3 -39.0(5) . . . . ?
C18 P1 C6 C9 -160.3(4) . . . . ?
C18 P1 C21 C22 -53.2(5) . . . . ?
C18 C19 C16 C13 59.0(6) . . . . ?
C18 C19 C16 C15 -60.9(6) . . . . ?
C24 C23 C22 C21 176.3(6) . . . . ?
C24 C23 C22 C27 -0.4(10) . . . . ?
C10 C8 C7 C4 59.7(6) . . . . ?
C21 P1 C6 C5 -156.6(4) . . . . ?
C21 P1 C6 C3 81.3(4) . . . . ?
C21 P1 C6 C9 -40.0(4) . . . . ?
C21 P1 C18 C19 76.8(4) . . . . ?
C21 P1 C18 C20 -42.9(4) . . . . ?
C21 P1 C18 C17 -165.3(3) . . . . ?
C26 C27 C22 C21 -176.2(7) . . . . ?
C26 C27 C22 C23 0.6(11) . . . . ?
C15 C14 C17 C18 61.9(6) . . . . ?
C27 C26 C25 C24 -0.8(15) . . . . ?
C7 C4 C1 C2 59.2(6) . . . . ?
C23 C24 C25 C26 1.1(14) . . . . ?
C25 C24 C23 C22 -0.4(12) . . . . ?
C25 C26 C27 C22 0.0(13) . . . . ?
C31 O4 C28 C29 14(2) . . . . ?
C31 C30 C29 C28 1(3) . . . . ?
O4 C31 C30 C29 9(3) . . . . ?
O4 C28 C29 C30 -11(3) . . . . ?
C30 C31 O4 C28 -16(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.971(12)
2 0.029(12)

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2411642'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_compound_5          
;
PROBLEM: Short Intra H...H Contact  H36A     ..H44B     .       1.87 Ang.
RESPONSE: This is because this H-atoms are in calculated positions
;
# Added during the CSD deposition process: Thursday 19 December 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H62 Cl3 Eu O3 P2, 1.35(C4 H8 O)'
_chemical_formula_sum            'C59.40 H72.80 Cl3 Eu O4.35 P2'
_chemical_formula_weight         1176.62
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.2190(5)
_cell_length_b                   15.2856(5)
_cell_length_c                   15.8953(5)
_cell_angle_alpha                99.2160(10)
_cell_angle_beta                 101.3970(10)
_cell_angle_gamma                101.4720(10)
_cell_volume                     2790.01(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.8057.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            157019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11306
_reflns_number_total             13941
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         13941
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+7.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1090
_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 O(H,H) groups
2. Restrained distances
 C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A = C26A-C27A = C27A-C22A
 1.39 with sigma of 0.01
 C49A-C50A = C50A-C51A = C51A-C52A = C52A-C53A = C53A-C54A = C54A-C49A
 1.39 with sigma of 0.01
 C59-C60A = C60-C59A = C60A-C59A
 1.52 with sigma of 0.01
 C59-O5 = C60-O5
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.003 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.06
Uanis(C51A) = Uanis(C26)
Uanis(C24A) = Uanis(C53)
4. Others
 Fixed Sof: O3(0.65) H3C(0.65) H3D(0.65) Cl3(0.65) O3A(0.35) H3AA(0.35)
 H3AB(0.35) Cl3A(0.35) C22(0.65) C23(0.65) C24(0.65) C25(0.65) C26(0.65)
 C27(0.65) C49(0.65) C50(0.65) C51(0.65) C52(0.65) C53(0.65) C54(0.65)
 C22A(0.35) C23A(0.35) C24A(0.35) C25A(0.35) C26A(0.35) C27A(0.35) C49A(0.35)
 C50A(0.35) C51A(0.35) C52A(0.35) C53A(0.35) C54A(0.35) O5(0.35) C60(0.35)
 H60A(0.35) H60B(0.35) C59(0.35) H59A(0.35) H59B(0.35) C60A(0.35) H60C(0.35)
 H60D(0.35) C59A(0.35) H59C(0.35) H59D(0.35)
5.a Rotating group:
 O3(H3C,H3D), O3A(H3AA,H3AB)
5.b Ternary CH refined with riding coordinates:
 C14(H14), C12(H12), C16(H16), C4(H4), C8(H8), C2(H2), C39(H39), C41(H41),
 C33(H33), C43(H43), C29(H29), C31(H31)
5.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B), C11(H11A,H11B), C15(H15A,H15B), C13(H13A,
 H13B), C19(H19A,H19B), C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B), C1(H1A,H1B),
 C10(H10A,H10B), C7(H7A,H7B), C42(H42A,H42B), C44(H44A,H44B), C38(H38A,H38B),
 C36(H36A,H36B), C34(H34A,H34B), C30(H30A,H30B), C46(H46A,H46B), C37(H37A,H37B),
  C47(H47A,H47B), C40(H40A,H40B), C32(H32A,H32B), C28(H28A,H28B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B),
 C59(H59A,H59B), C60A(H60C,H60D), C59A(H59C,H59D)
;
_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
Eu1 Eu 0.46060(2) 0.57079(2) 0.71565(2) 0.02240(6) Uani 1 1 d . . . . .
P1 P 0.40100(8) 0.33054(6) 0.75969(5) 0.02380(17) Uani 1 1 d . . . . .
O1 O 0.4254(2) 0.42535(16) 0.74005(16) 0.0294(5) Uani 1 1 d . . . . .
C18 C 0.5174(3) 0.3224(2) 0.8498(2) 0.0256(7) Uani 1 1 d . . . . .
C6 C 0.2548(3) 0.3036(2) 0.7793(2) 0.0276(7) Uani 1 1 d . . . . .
C17 C 0.5142(3) 0.3823(2) 0.9371(2) 0.0282(7) Uani 1 1 d . . . . .
H17A H 0.517550 0.445853 0.929956 0.034 Uiso 1 1 calc R U . . .
H17B H 0.441522 0.359038 0.953626 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3994(3) 0.2459(2) 0.6636(2) 0.0247(6) Uani 1 1 d . . . . .
C20 C 0.5126(4) 0.2234(2) 0.8620(2) 0.0353(8) Uani 1 1 d . . . . .
H20A H 0.439526 0.198169 0.876916 0.042 Uiso 1 1 calc R U . . .
H20B H 0.515551 0.184904 0.806472 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6172(4) 0.3802(3) 1.0098(3) 0.0353(8) Uani 1 1 d . . . . .
H14 H 0.613858 0.418346 1.066121 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6100(4) 0.2822(3) 1.0211(2) 0.0356(8) Uani 1 1 d . . . . .
H11A H 0.537598 0.258482 1.037782 0.043 Uiso 1 1 calc R U . . .
H11B H 0.675045 0.280471 1.068629 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6139(4) 0.2219(3) 0.9351(3) 0.0357(8) Uani 1 1 d . . . . .
H12 H 0.609572 0.157824 0.943182 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7290(4) 0.4174(3) 0.9874(3) 0.0438(10) Uani 1 1 d . . . . .
H15A H 0.794252 0.416449 1.035104 0.053 Uiso 1 1 calc R U . . .
H15B H 0.734313 0.481284 0.980799 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7274(4) 0.2591(3) 0.9113(3) 0.0463(11) Uani 1 1 d . . . . .
H13A H 0.731120 0.221528 0.855500 0.056 Uiso 1 1 calc R U . . .
H13B H 0.793111 0.256449 0.957788 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6330(4) 0.3605(3) 0.8281(3) 0.0396(9) Uani 1 1 d . . . . .
H19A H 0.637583 0.323551 0.772324 0.048 Uiso 1 1 calc R U . . .
H19B H 0.637674 0.424040 0.820518 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7340(4) 0.3584(3) 0.9016(3) 0.0451(10) Uani 1 1 d . . . . .
H16 H 0.807814 0.383105 0.886033 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2285(5) 0.2182(3) 0.8167(4) 0.0534(13) Uani 1 1 d . . . . .
H3A H 0.280923 0.226884 0.875052 0.064 Uiso 1 1 calc R U . . .
H3B H 0.240551 0.165509 0.777524 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2405(4) 0.3852(3) 0.8456(3) 0.0425(9) Uani 1 1 d . . . . .
H5A H 0.293632 0.392384 0.903383 0.051 Uiso 1 1 calc R U . . .
H5B H 0.258821 0.442411 0.824159 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1720(4) 0.2989(4) 0.6932(3) 0.0578(14) Uani 1 1 d . . . . .
H9A H 0.179470 0.249220 0.647964 0.069 Uiso 1 1 calc R U . . .
H9B H 0.191224 0.357030 0.673421 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1147(4) 0.3656(3) 0.8549(3) 0.0496(11) Uani 1 1 d . . . . .
H4 H 0.105011 0.417563 0.897421 0.060 Uiso 1 1 calc R U . . .
C1 C 0.0901(4) 0.2814(4) 0.8891(3) 0.0544(12) Uani 1 1 d . . . . .
H1A H 0.011220 0.270481 0.898485 0.065 Uiso 1 1 calc R U . . .
H1B H 0.144418 0.288880 0.946402 0.065 Uiso 1 1 calc R U . . .
C8 C 0.0469(4) 0.2811(5) 0.7039(3) 0.0642(16) Uani 1 1 d . . . . .
H8 H -0.006908 0.276066 0.646160 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1014(5) 0.1991(3) 0.8251(5) 0.0639(15) Uani 1 1 d . . . . .
H2 H 0.082075 0.142151 0.847970 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0212(5) 0.1898(4) 0.7349(4) 0.0680(15) Uani 1 1 d . U . . .
H10A H -0.059888 0.174201 0.738994 0.082 Uiso 1 1 calc R U . . .
H10B H 0.033438 0.140231 0.692050 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0338(4) 0.3561(4) 0.7685(4) 0.0623(14) Uani 1 1 d . . . . .
H7A H -0.046255 0.343929 0.775500 0.075 Uiso 1 1 calc R U . . .
H7B H 0.049443 0.413783 0.747390 0.075 Uiso 1 1 calc R U . . .
O2 O 0.5032(2) 0.72170(15) 0.70297(15) 0.0273(5) Uani 1 1 d . . . . .
C48 C 0.5538(3) 0.8466(2) 0.60083(19) 0.0230(6) Uani 1 1 d . . . . .
C45 C 0.6579(3) 0.8825(2) 0.7921(2) 0.0279(7) Uani 1 1 d . . . . .
C35 C 0.3946(3) 0.8621(2) 0.7152(2) 0.0271(7) Uani 1 1 d . . . . .
C42 C 0.7523(3) 0.8316(3) 0.7761(3) 0.0371(9) Uani 1 1 d . . . . .
H42A H 0.726111 0.766588 0.778138 0.045 Uiso 1 1 calc R U . . .
H42B H 0.765918 0.834782 0.717198 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6401(4) 0.8753(4) 0.8838(2) 0.0418(10) Uani 1 1 d . . . . .
H44A H 0.612484 0.810357 0.885775 0.050 Uiso 1 1 calc R U . . .
H44B H 0.580869 0.907772 0.896597 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8436(4) 0.8660(3) 0.9355(3) 0.0396(9) Uani 1 1 d . . . . .
H38A H 0.916125 0.892056 0.980991 0.047 Uiso 1 1 calc R U . . .
H38B H 0.817164 0.800857 0.937255 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3613(4) 0.8465(4) 0.8005(3) 0.0437(10) Uani 1 1 d . . . . .
H36A H 0.421812 0.884496 0.851302 0.052 Uiso 1 1 calc R U . . .
H36B H 0.354555 0.781716 0.804165 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8640(4) 0.8744(3) 0.8457(3) 0.0375(9) Uani 1 1 d . . . . .
H39 H 0.923582 0.840872 0.833788 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4038(5) 0.9626(3) 0.7093(4) 0.0579(15) Uani 1 1 d . . . . .
H34A H 0.424853 0.973012 0.654068 0.069 Uiso 1 1 calc R U . . .
H34B H 0.464476 1.002469 0.759036 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1527(4) 0.8120(3) 0.7262(4) 0.0544(13) Uani 1 1 d . . . . .
H30A H 0.144578 0.746934 0.729448 0.065 Uiso 1 1 calc R U . . .
H30B H 0.078315 0.827588 0.728410 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7036(5) 0.9838(3) 0.7894(3) 0.0604(16) Uani 1 1 d . . . . .
H46A H 0.716972 0.988363 0.730711 0.072 Uiso 1 1 calc R U . . .
H46B H 0.645775 1.018636 0.800329 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2576(4) 0.9720(4) 0.7987(4) 0.0624(16) Uani 1 1 d . . . . .
H37A H 0.318761 1.011002 0.848623 0.075 Uiso 1 1 calc R U . . .
H37B H 0.184338 0.989079 0.802217 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7531(4) 0.9169(4) 0.9537(2) 0.0504(12) Uani 1 1 d . . . . .
H41 H 0.739863 0.912252 1.013056 0.061 Uiso 1 1 calc R U . . .
C47 C 0.7960(5) 1.0178(4) 0.9508(3) 0.0641(17) Uani 1 1 d . . . . .
H47A H 0.737926 1.051819 0.963003 0.077 Uiso 1 1 calc R U . . .
H47B H 0.868183 1.045048 0.996276 0.077 Uiso 1 1 calc R U . . .
C40 C 0.9059(5) 0.9736(3) 0.8420(3) 0.0512(12) Uani 1 1 d . . . . .
H40A H 0.979272 1.000863 0.886275 0.061 Uiso 1 1 calc R U . . .
H40B H 0.919697 0.978023 0.783338 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2980(4) 0.8021(3) 0.6379(3) 0.0480(12) Uani 1 1 d . . . . .
H32A H 0.316916 0.811252 0.581753 0.058 Uiso 1 1 calc R U . . .
H32B H 0.291189 0.736948 0.640411 0.058 Uiso 1 1 calc R U . . .
C33 C 0.2464(4) 0.8715(4) 0.8033(3) 0.0533(12) Uani 1 1 d . . . . .
H33 H 0.225806 0.861323 0.859388 0.064 Uiso 1 1 calc R U . . .
C43 C 0.8169(5) 1.0246(3) 0.8599(3) 0.0622(17) Uani 1 1 d . . . . .
H43 H 0.845167 1.090253 0.858313 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1833(4) 0.8271(3) 0.6425(3) 0.0542(13) Uani 1 1 d . . . . .
H29 H 0.121660 0.787652 0.592057 0.065 Uiso 1 1 calc R U . . .
P2 P 0.52661(8) 0.82312(5) 0.70525(5) 0.02375(17) Uani 1 1 d . . . . .
C31 C 0.2873(5) 0.9861(3) 0.7119(5) 0.0634(17) Uani 1 1 d . . . . .
H31 H 0.293496 1.051431 0.707933 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1932(6) 0.9264(4) 0.6365(4) 0.0676(17) Uani 1 1 d . . . . .
H28A H 0.211205 0.935981 0.580097 0.081 Uiso 1 1 calc R U . . .
H28B H 0.119299 0.942763 0.638872 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.61501(8) 0.61998(6) 0.86831(5) 0.03076(18) Uani 1 1 d . . . . .
Cl2 Cl 0.26030(8) 0.58860(6) 0.74685(6) 0.03275(18) Uani 1 1 d . . . . .
O4 O 0.8479(5) 0.5682(5) 0.7278(7) 0.149(3) Uani 1 1 d . . . . .
C55 C 0.8711(8) 0.5346(8) 0.8003(11) 0.166(7) Uani 1 1 d . . . . .
H55A H 0.897587 0.478558 0.783424 0.199 Uiso 1 1 calc R U . . .
H55B H 0.797021 0.514842 0.816170 0.199 Uiso 1 1 calc R U . . .
C56 C 0.9536(12) 0.5880(15) 0.8814(11) 0.232(11) Uani 1 1 d . . . . .
H56A H 1.012791 0.555820 0.902955 0.279 Uiso 1 1 calc R U . . .
H56B H 0.915316 0.606067 0.928482 0.279 Uiso 1 1 calc R U . . .
C57 C 1.0009(10) 0.6666(7) 0.8441(7) 0.123(4) Uani 1 1 d . . . . .
H57A H 1.083765 0.672306 0.846943 0.147 Uiso 1 1 calc R U . . .
H57B H 0.990721 0.724301 0.876409 0.147 Uiso 1 1 calc R U . . .
C58 C 0.9305(7) 0.6443(5) 0.7473(6) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.895653 0.695782 0.736161 0.110 Uiso 1 1 calc R U . . .
H58B H 0.983294 0.638301 0.707932 0.110 Uiso 1 1 calc R U . . .
O3 O 0.6248(5) 0.5535(3) 0.6545(4) 0.0324(11) Uani 0.65 1 d . . P A 1
H3C H 0.687051 0.570123 0.696590 0.049 Uiso 0.65 1 d R U P A 1
H3D H 0.635112 0.592055 0.620321 0.049 Uiso 0.65 1 d R U P A 1
Cl3 Cl 0.36765(16) 0.50639(13) 0.54590(10) 0.0342(3) Uani 0.65 1 d . . P A 1
O3A O 0.3325(8) 0.5269(6) 0.5651(5) 0.0273(18) Uani 0.35 1 d . . P A 2
H3AA H 0.268223 0.544869 0.565476 0.041 Uiso 0.35 1 d R U P A 2
H3AB H 0.309546 0.466981 0.549012 0.041 Uiso 0.35 1 d R U P A 2
Cl3A Cl 0.6007(3) 0.5277(3) 0.6192(2) 0.0343(7) Uani 0.35 1 d . . P A 2
C22 C 0.5132(4) 0.2474(3) 0.6382(3) 0.0196(9) Uani 0.65 1 d . . P B 1
C23 C 0.5660(5) 0.1747(4) 0.6438(3) 0.0298(11) Uani 0.65 1 d . . P B 1
C24 C 0.6725(10) 0.1780(8) 0.6223(6) 0.030(2) Uani 0.65 1 d . . P B 1
C25 C 0.7255(6) 0.2532(5) 0.5942(5) 0.0354(16) Uani 0.65 1 d . . P B 1
C26 C 0.6707(15) 0.3245(7) 0.5862(11) 0.028(2) Uani 0.65 1 d . . P B 1
C27 C 0.5659(4) 0.3208(3) 0.6054(3) 0.0234(10) Uani 0.65 1 d . . P B 1
C49 C 0.6633(5) 0.8318(4) 0.5744(3) 0.0236(10) Uani 0.65 1 d . . P C 1
C50 C 0.6850(5) 0.7443(4) 0.5612(3) 0.0256(10) Uani 0.65 1 d . . P C 1
C51 C 0.7862(11) 0.7311(10) 0.5412(8) 0.032(2) Uani 0.65 1 d . . P C 1
C52 C 0.8667(5) 0.8056(6) 0.5301(4) 0.0408(15) Uani 0.65 1 d . . P C 1
C53 C 0.8445(18) 0.8924(8) 0.5397(11) 0.043(3) Uani 0.65 1 d . . P C 1
C54 C 0.7427(5) 0.9049(4) 0.5607(3) 0.0320(12) Uani 0.65 1 d . . P C 1
C22A C 0.3082(8) 0.2285(5) 0.5752(6) 0.0261(19) Uani 0.35 1 d D . P B 2
C23A C 0.2304(9) 0.1450(7) 0.5394(7) 0.036(2) Uani 0.35 1 d D . P B 2
C24A C 0.148(4) 0.1297(18) 0.461(2) 0.043(3) Uani 0.35 1 d D . P B 2
C25A C 0.1432(11) 0.2019(11) 0.4187(9) 0.054(4) Uani 0.35 1 d D . P B 2
C26A C 0.222(2) 0.2859(15) 0.4515(17) 0.056(11) Uani 0.35 1 d D . P B 2
C27A C 0.3066(9) 0.2971(6) 0.5272(6) 0.029(2) Uani 0.35 1 d D . P B 2
C49A C 0.4600(8) 0.8149(5) 0.5191(5) 0.0232(18) Uani 0.35 1 d D . P C 2
C50A C 0.4123(8) 0.7219(5) 0.4844(6) 0.0226(18) Uani 0.35 1 d D . P C 2
C51A C 0.320(3) 0.6939(14) 0.411(2) 0.028(2) Uani 0.35 1 d D . P C 2
C52A C 0.2829(12) 0.7577(11) 0.3660(9) 0.032(3) Uani 0.35 1 d D . P C 2
C53A C 0.332(2) 0.8509(12) 0.3959(12) 0.040(5) Uani 0.35 1 d D . P C 2
C54A C 0.4193(10) 0.8769(7) 0.4725(6) 0.035(2) Uani 0.35 1 d D . P C 2
O5 O 0.1151(8) 0.4883(7) 0.4862(6) 0.049(2) Uani 0.35 1 d D . P D -1
C60 C 0.0297(18) 0.4261(12) 0.511(2) 0.073(8) Uani 0.35 1 d D . P D -1
H60A H 0.063534 0.410820 0.567004 0.088 Uiso 0.35 1 calc R U P D -1
H60B H 0.002363 0.369011 0.465599 0.088 Uiso 0.35 1 calc R U P D -1
C59 C 0.0735(14) 0.5664(10) 0.512(2) 0.105(12) Uani 0.35 1 d D . P D -1
H59A H 0.114315 0.619888 0.493338 0.126 Uiso 0.35 1 calc R U P D -1
H59B H 0.084443 0.581193 0.576603 0.126 Uiso 0.35 1 calc R U P D -1
C60A C -0.0502(15) 0.5418(12) 0.4680(13) 0.045(5) Uani 0.35 1 d D . P D -1
H60C H -0.066351 0.518134 0.403964 0.054 Uiso 0.35 1 calc R U P D -1
H60D H -0.090280 0.590766 0.481287 0.054 Uiso 0.35 1 calc R U P D -1
C59A C -0.069(2) 0.4670(14) 0.521(2) 0.111(12) Uani 0.35 1 d D . P D -1
H59C H -0.064453 0.492798 0.583285 0.133 Uiso 0.35 1 calc R U P D -1
H59D H -0.143828 0.422236 0.495569 0.133 Uiso 0.35 1 calc R U P D -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
Eu1 O1 2.289(2) . ?
Eu1 O2 2.312(2) . ?
Eu1 Cl1 2.6562(9) . ?
Eu1 Cl2 2.6480(10) . ?
Eu1 O3 2.436(5) . ?
Eu1 Cl3 2.6520(15) . ?
Eu1 O3A 2.493(8) . ?
Eu1 Cl3A 2.622(3) . ?
P1 O1 1.515(2) . ?
P1 C18 1.847(4) . ?
P1 C6 1.851(4) . ?
P1 C21 1.830(3) . ?
C18 C17 1.548(4) . ?
C18 C20 1.547(5) . ?
C18 C19 1.544(5) . ?
C6 C3 1.523(5) . ?
C6 C5 1.560(5) . ?
C6 C9 1.515(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C14 1.540(5) . ?
C21 C22 1.520(6) . ?
C21 C22A 1.559(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C12 1.529(6) . ?
C14 H14 1.0000 . ?
C14 C11 1.525(6) . ?
C14 C15 1.504(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C16 1.538(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C16 1.532(7) . ?
C16 H16 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.559(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.547(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.546(7) . ?
C4 H4 1.0000 . ?
C4 C1 1.476(8) . ?
C4 C7 1.492(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.534(8) . ?
C8 H8 1.0000 . ?
C8 C10 1.548(9) . ?
C8 C7 1.468(9) . ?
C2 H2 1.0000 . ?
C2 C10 1.535(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O2 P2 1.513(2) . ?
C48 P2 1.832(3) . ?
C48 C49 1.526(6) . ?
C48 C49A 1.492(9) . ?
C45 C42 1.552(6) . ?
C45 C44 1.534(5) . ?
C45 C46 1.549(5) . ?
C45 P2 1.856(4) . ?
C35 C36 1.531(5) . ?
C35 C34 1.537(5) . ?
C35 C32 1.543(5) . ?
C35 P2 1.853(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.527(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C41 1.537(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.518(6) . ?
C38 C41 1.519(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C33 1.533(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C31 1.542(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.522(7) . ?
C30 C29 1.491(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C43 1.544(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C33 1.529(8) . ?
C37 C31 1.532(8) . ?
C41 H41 1.0000 . ?
C41 C47 1.537(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C43 1.532(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.503(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C29 1.535(7) . ?
C33 H33 1.0000 . ?
C43 H43 1.0000 . ?
C29 H29 1.0000 . ?
C29 C28 1.519(7) . ?
C31 H31 1.0000 . ?
C31 C28 1.509(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O4 C55 1.339(13) . ?
O4 C58 1.328(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.47(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.488(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.555(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O3 H3C 0.8710 . ?
O3 H3D 0.8705 . ?
O3A H3AA 0.8822 . ?
O3A H3AB 0.8822 . ?
C22 C23 1.397(7) . ?
C22 C27 1.405(7) . ?
C23 C24 1.403(13) . ?
C24 C25 1.386(14) . ?
C25 C26 1.397(13) . ?
C26 C27 1.37(2) . ?
C49 C50 1.406(7) . ?
C49 C54 1.402(8) . ?
C50 C51 1.381(15) . ?
C51 C52 1.408(19) . ?
C52 C53 1.397(18) . ?
C53 C54 1.39(3) . ?
C22A C23A 1.389(8) . ?
C22A C27A 1.393(8) . ?
C23A C24A 1.392(10) . ?
C24A C25A 1.387(10) . ?
C25A C26A 1.391(10) . ?
C26A C27A 1.387(10) . ?
C49A C50A 1.399(8) . ?
C49A C54A 1.400(8) . ?
C50A C51A 1.393(10) . ?
C51A C52A 1.393(10) . ?
C52A C53A 1.395(9) . ?
C53A C54A 1.392(10) . ?
O5 C60 1.427(10) . ?
O5 C59 1.422(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59A 1.490(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60A 1.479(10) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59A 1.534(10) . ?
C59A H59C 0.9900 . ?
C59A H59D 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 Eu1 O2 175.36(8) . . ?
O1 Eu1 Cl1 87.78(7) . . ?
O1 Eu1 Cl2 90.28(7) . . ?
O1 Eu1 O3 93.65(13) . . ?
O1 Eu1 Cl3 89.98(7) . . ?
O1 Eu1 O3A 94.1(2) . . ?
O1 Eu1 Cl3A 89.35(11) . . ?
O2 Eu1 Cl1 87.79(6) . . ?
O2 Eu1 Cl2 89.75(7) . . ?
O2 Eu1 O3 87.27(13) . . ?
O2 Eu1 Cl3 94.66(7) . . ?
O2 Eu1 O3A 90.4(2) . . ?
O2 Eu1 Cl3A 92.53(11) . . ?
Cl2 Eu1 Cl1 107.56(3) . . ?
Cl2 Eu1 Cl3 91.97(5) . . ?
O3 Eu1 Cl1 84.26(15) . . ?
O3 Eu1 Cl2 167.69(16) . . ?
O3 Eu1 Cl3 76.39(16) . . ?
Cl3 Eu1 Cl1 160.34(5) . . ?
O3A Eu1 Cl1 174.2(2) . . ?
O3A Eu1 Cl2 78.0(2) . . ?
O3A Eu1 Cl3A 77.9(2) . . ?
Cl3A Eu1 Cl1 96.61(8) . . ?
Cl3A Eu1 Cl2 155.79(8) . . ?
O1 P1 C18 109.66(16) . . ?
O1 P1 C6 108.89(16) . . ?
O1 P1 C21 109.87(15) . . ?
C18 P1 C6 115.12(16) . . ?
C21 P1 C18 106.96(15) . . ?
C21 P1 C6 106.20(16) . . ?
P1 O1 Eu1 177.68(15) . . ?
C17 C18 P1 110.4(2) . . ?
C20 C18 P1 113.2(3) . . ?
C20 C18 C17 109.3(3) . . ?
C19 C18 P1 107.8(2) . . ?
C19 C18 C17 107.6(3) . . ?
C19 C18 C20 108.5(3) . . ?
C3 C6 P1 113.8(3) . . ?
C3 C6 C5 107.7(3) . . ?
C5 C6 P1 109.2(3) . . ?
C9 C6 P1 106.4(3) . . ?
C9 C6 C3 113.2(4) . . ?
C9 C6 C5 106.2(4) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C14 C17 C18 109.5(3) . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
C22 C21 P1 116.9(3) . . ?
C22A C21 P1 122.3(4) . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C12 C20 C18 110.0(3) . . ?
C12 C20 H20A 109.7 . . ?
C12 C20 H20B 109.7 . . ?
C17 C14 H14 109.0 . . ?
C11 C14 C17 109.2(3) . . ?
C11 C14 H14 109.0 . . ?
C15 C14 C17 110.9(3) . . ?
C15 C14 H14 109.0 . . ?
C15 C14 C11 109.7(3) . . ?
C14 C11 H11A 109.7 . . ?
C14 C11 H11B 109.7 . . ?
C14 C11 C12 110.0(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C20 C12 C11 109.7(3) . . ?
C20 C12 H12 109.5 . . ?
C20 C12 C13 109.8(3) . . ?
C11 C12 H12 109.5 . . ?
C13 C12 C11 108.7(4) . . ?
C13 C12 H12 109.5 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 C16 108.8(4) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C16 108.8(3) . . ?
H13A C13 H13B 108.3 . . ?
C16 C13 H13A 109.9 . . ?
C16 C13 H13B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C16 C19 C18 110.7(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C15 C16 C13 110.6(4) . . ?
C15 C16 C19 109.6(3) . . ?
C15 C16 H16 109.2 . . ?
C13 C16 H16 109.2 . . ?
C19 C16 C13 109.0(4) . . ?
C19 C16 H16 109.2 . . ?
C6 C3 H3A 109.8 . . ?
C6 C3 H3B 109.8 . . ?
C6 C3 C2 109.2(4) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C4 C5 C6 108.5(4) . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C9 H9A 109.6 . . ?
C6 C9 H9B 109.6 . . ?
C6 C9 C8 110.5(4) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C5 C4 H4 108.9 . . ?
C1 C4 C5 109.1(4) . . ?
C1 C4 H4 108.9 . . ?
C1 C4 C7 110.5(5) . . ?
C7 C4 C5 110.5(4) . . ?
C7 C4 H4 108.9 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 C2 110.9(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C9 C8 H8 109.6 . . ?
C9 C8 C10 107.5(5) . . ?
C10 C8 H8 109.6 . . ?
C7 C8 C9 110.0(5) . . ?
C7 C8 H8 109.6 . . ?
C7 C8 C10 110.6(5) . . ?
C3 C2 H2 110.2 . . ?
C1 C2 C3 107.0(5) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C10 109.7(4) . . ?
C10 C2 C3 109.4(5) . . ?
C10 C2 H2 110.2 . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C2 C10 C8 109.3(4) . . ?
C2 C10 H10A 109.8 . . ?
C2 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C4 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 C4 110.4(4) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
P2 O2 Eu1 172.90(15) . . ?
C49 C48 P2 120.3(3) . . ?
C49A C48 P2 120.1(4) . . ?
C42 C45 P2 106.3(2) . . ?
C44 C45 C42 107.3(3) . . ?
C44 C45 C46 109.7(4) . . ?
C44 C45 P2 111.6(3) . . ?
C46 C45 C42 107.5(4) . . ?
C46 C45 P2 114.1(2) . . ?
C36 C35 C34 109.5(4) . . ?
C36 C35 C32 107.9(3) . . ?
C36 C35 P2 111.1(3) . . ?
C34 C35 C32 108.5(4) . . ?
C34 C35 P2 113.5(3) . . ?
C32 C35 P2 106.1(3) . . ?
C45 C42 H42A 109.6 . . ?
C45 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C39 C42 C45 110.4(3) . . ?
C39 C42 H42A 109.6 . . ?
C39 C42 H42B 109.6 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 C41 110.5(4) . . ?
H44A C44 H44B 108.1 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C39 C38 C41 109.0(3) . . ?
C41 C38 H38A 109.9 . . ?
C41 C38 H38B 109.9 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C33 110.1(4) . . ?
H36A C36 H36B 108.2 . . ?
C33 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
C42 C39 H39 109.0 . . ?
C38 C39 C42 109.3(3) . . ?
C38 C39 H39 109.0 . . ?
C40 C39 C42 109.9(4) . . ?
C40 C39 C38 110.7(3) . . ?
C40 C39 H39 109.0 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C35 C34 C31 109.3(4) . . ?
H34A C34 H34B 108.3 . . ?
C31 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C33 C30 H30A 109.8 . . ?
C33 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C33 109.4(4) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C43 C46 C45 109.8(3) . . ?
C43 C46 H46A 109.7 . . ?
C43 C46 H46B 109.7 . . ?
H37A C37 H37B 108.3 . . ?
C33 C37 H37A 110.0 . . ?
C33 C37 H37B 110.0 . . ?
C33 C37 C31 108.6(4) . . ?
C31 C37 H37A 110.0 . . ?
C31 C37 H37B 110.0 . . ?
C44 C41 H41 109.5 . . ?
C44 C41 C47 109.6(4) . . ?
C38 C41 C44 109.8(4) . . ?
C38 C41 H41 109.5 . . ?
C38 C41 C47 109.0(4) . . ?
C47 C41 H41 109.5 . . ?
C41 C47 H47A 109.8 . . ?
C41 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C43 C47 C41 109.4(3) . . ?
C43 C47 H47A 109.8 . . ?
C43 C47 H47B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C43 C40 C39 109.3(4) . . ?
C43 C40 H40A 109.8 . . ?
C43 C40 H40B 109.8 . . ?
C35 C32 H32A 109.7 . . ?
C35 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C29 C32 C35 110.0(3) . . ?
C29 C32 H32A 109.7 . . ?
C29 C32 H32B 109.7 . . ?
C36 C33 H33 109.3 . . ?
C30 C33 C36 109.8(4) . . ?
C30 C33 C37 109.6(4) . . ?
C30 C33 H33 109.3 . . ?
C37 C33 C36 109.5(4) . . ?
C37 C33 H33 109.3 . . ?
C46 C43 H43 109.2 . . ?
C47 C43 C46 109.6(5) . . ?
C47 C43 H43 109.2 . . ?
C40 C43 C46 109.8(4) . . ?
C40 C43 C47 109.7(4) . . ?
C40 C43 H43 109.2 . . ?
C30 C29 C32 110.2(4) . . ?
C30 C29 H29 109.1 . . ?
C30 C29 C28 109.9(4) . . ?
C32 C29 H29 109.1 . . ?
C28 C29 C32 109.5(5) . . ?
C28 C29 H29 109.1 . . ?
O2 P2 C48 110.48(14) . . ?
O2 P2 C45 109.40(15) . . ?
O2 P2 C35 108.53(16) . . ?
C48 P2 C45 107.29(16) . . ?
C48 P2 C35 105.36(16) . . ?
C35 P2 C45 115.68(16) . . ?
C34 C31 H31 109.1 . . ?
C37 C31 C34 109.2(5) . . ?
C37 C31 H31 109.1 . . ?
C28 C31 C34 110.9(4) . . ?
C28 C31 C37 109.4(4) . . ?
C28 C31 H31 109.1 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C31 C28 C29 109.2(4) . . ?
C31 C28 H28A 109.8 . . ?
C31 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C58 O4 C55 101.5(9) . . ?
O4 C55 H55A 106.7 . . ?
O4 C55 H55B 106.7 . . ?
O4 C55 C56 122.6(11) . . ?
H55A C55 H55B 106.6 . . ?
C56 C55 H55A 106.7 . . ?
C56 C55 H55B 106.7 . . ?
C55 C56 H56A 112.4 . . ?
C55 C56 H56B 112.4 . . ?
C55 C56 C57 97.0(10) . . ?
H56A C56 H56B 109.9 . . ?
C57 C56 H56A 112.4 . . ?
C57 C56 H56B 112.4 . . ?
C56 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
C56 C57 C58 104.7(10) . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
O4 C58 C57 113.2(8) . . ?
O4 C58 H58A 108.9 . . ?
O4 C58 H58B 108.9 . . ?
C57 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
H58A C58 H58B 107.8 . . ?
Eu1 O3 H3C 109.2 . . ?
Eu1 O3 H3D 109.5 . . ?
H3C O3 H3D 104.5 . . ?
Eu1 O3A H3AA 109.9 . . ?
Eu1 O3A H3AB 110.0 . . ?
H3AA O3A H3AB 104.0 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C27 118.3(5) . . ?
C27 C22 C21 120.6(4) . . ?
C22 C23 C24 120.4(6) . . ?
C25 C24 C23 120.1(7) . . ?
C24 C25 C26 119.3(12) . . ?
C27 C26 C25 120.9(13) . . ?
C26 C27 C22 120.8(6) . . ?
C50 C49 C48 120.5(4) . . ?
C54 C49 C48 120.7(5) . . ?
C54 C49 C50 118.8(5) . . ?
C51 C50 C49 120.9(8) . . ?
C50 C51 C52 119.6(10) . . ?
C53 C52 C51 120.3(13) . . ?
C54 C53 C52 119.6(14) . . ?
C53 C54 C49 120.8(7) . . ?
C23A C22A C21 122.6(7) . . ?
C23A C22A C27A 117.7(9) . . ?
C27A C22A C21 119.7(7) . . ?
C22A C23A C24A 122.6(14) . . ?
C25A C24A C23A 117.9(17) . . ?
C24A C25A C26A 121.0(15) . . ?
C27A C26A C25A 119.4(16) . . ?
C26A C27A C22A 121.0(13) . . ?
C50A C49A C48 121.1(7) . . ?
C50A C49A C54A 117.5(8) . . ?
C54A C49A C48 121.3(7) . . ?
C51A C50A C49A 120.1(12) . . ?
C52A C51A C50A 120.3(15) . . ?
C51A C52A C53A 121.1(14) . . ?
C54A C53A C52A 117.0(15) . . ?
C53A C54A C49A 123.6(12) . . ?
C59 O5 C60 95.0(14) . . ?
O5 C60 H60A 109.5 . . ?
O5 C60 H60B 109.5 . . ?
O5 C60 C59A 110.5(13) . . ?
H60A C60 H60B 108.1 . . ?
C59A C60 H60A 109.5 . . ?
C59A C60 H60B 109.5 . . ?
O5 C59 H59A 110.6 . . ?
O5 C59 H59B 110.6 . . ?
O5 C59 C60A 105.5(15) . . ?
H59A C59 H59B 108.8 . . ?
C60A C59 H59A 110.6 . . ?
C60A C59 H59B 110.6 . . ?
C59 C60A H60C 113.8 . . ?
C59 C60A H60D 113.8 . . ?
C59 C60A C59A 89.3(13) . . ?
H60C C60A H60D 111.0 . . ?
C59A C60A H60C 113.8 . . ?
C59A C60A H60D 113.8 . . ?
C60 C59A C60A 99.8(11) . . ?
C60 C59A H59C 111.8 . . ?
C60 C59A H59D 111.8 . . ?
C60A C59A H59C 111.8 . . ?
C60A C59A H59D 111.8 . . ?
H59C C59A H59D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C18 C17 C14 -175.8(3) . . . . ?
P1 C18 C20 C12 177.9(3) . . . . ?
P1 C18 C19 C16 178.4(3) . . . . ?
P1 C6 C3 C2 -176.6(4) . . . . ?
P1 C6 C5 C4 174.9(3) . . . . ?
P1 C6 C9 C8 -177.3(4) . . . . ?
P1 C21 C22 C23 114.0(4) . . . . ?
P1 C21 C22 C27 -68.2(5) . . . . ?
P1 C21 C22A C23A -117.6(9) . . . . ?
P1 C21 C22A C27A 65.4(9) . . . . ?
O1 P1 C18 C17 68.7(3) . . . . ?
O1 P1 C18 C20 -168.5(2) . . . . ?
O1 P1 C18 C19 -48.6(3) . . . . ?
O1 P1 C6 C3 -169.0(3) . . . . ?
O1 P1 C6 C5 -48.6(3) . . . . ?
O1 P1 C6 C9 65.7(3) . . . . ?
O1 P1 C21 C22 67.8(3) . . . . ?
O1 P1 C21 C22A -64.3(4) . . . . ?
C18 P1 C6 C3 -45.4(4) . . . . ?
C18 P1 C6 C5 75.0(3) . . . . ?
C18 P1 C6 C9 -170.8(3) . . . . ?
C18 P1 C21 C22 -51.2(3) . . . . ?
C18 P1 C21 C22A 176.7(4) . . . . ?
C18 C17 C14 C11 -60.3(4) . . . . ?
C18 C17 C14 C15 60.8(4) . . . . ?
C18 C20 C12 C11 58.9(4) . . . . ?
C18 C20 C12 C13 -60.5(4) . . . . ?
C18 C19 C16 C15 -60.6(5) . . . . ?
C18 C19 C16 C13 60.5(4) . . . . ?
C6 P1 C18 C17 -54.5(3) . . . . ?
C6 P1 C18 C20 68.3(3) . . . . ?
C6 P1 C18 C19 -171.8(2) . . . . ?
C6 P1 C21 C22 -174.6(3) . . . . ?
C6 P1 C21 C22A 53.3(4) . . . . ?
C6 C3 C2 C1 -61.6(6) . . . . ?
C6 C3 C2 C10 57.1(6) . . . . ?
C6 C5 C4 C1 61.1(5) . . . . ?
C6 C5 C4 C7 -60.6(5) . . . . ?
C6 C9 C8 C10 -59.2(6) . . . . ?
C6 C9 C8 C7 61.3(7) . . . . ?
C17 C18 C20 C12 -58.7(4) . . . . ?
C17 C18 C19 C16 59.3(4) . . . . ?
C17 C14 C11 C12 60.5(4) . . . . ?
C17 C14 C15 C16 -60.4(4) . . . . ?
C21 P1 C18 C17 -172.2(2) . . . . ?
C21 P1 C18 C20 -49.4(3) . . . . ?
C21 P1 C18 C19 70.5(3) . . . . ?
C21 P1 C6 C3 72.8(4) . . . . ?
C21 P1 C6 C5 -166.8(3) . . . . ?
C21 P1 C6 C9 -52.6(3) . . . . ?
C21 C22 C23 C24 -178.3(6) . . . . ?
C21 C22 C27 C26 177.0(7) . . . . ?
C21 C22A C23A C24A 179(3) . . . . ?
C21 C22A C27A C26A -176(2) . . . . ?
C20 C18 C17 C14 59.2(4) . . . . ?
C20 C18 C19 C16 -58.8(4) . . . . ?
C20 C12 C13 C16 61.2(5) . . . . ?
C14 C11 C12 C20 -60.0(4) . . . . ?
C14 C11 C12 C13 60.1(4) . . . . ?
C14 C15 C16 C13 -60.3(5) . . . . ?
C14 C15 C16 C19 59.8(4) . . . . ?
C11 C14 C15 C16 60.3(4) . . . . ?
C11 C12 C13 C16 -58.8(5) . . . . ?
C12 C13 C16 C15 59.8(5) . . . . ?
C12 C13 C16 C19 -60.7(5) . . . . ?
C15 C14 C11 C12 -61.2(4) . . . . ?
C19 C18 C17 C14 -58.4(4) . . . . ?
C19 C18 C20 C12 58.3(4) . . . . ?
C3 C6 C5 C4 -61.0(5) . . . . ?
C3 C6 C9 C8 56.9(6) . . . . ?
C3 C2 C10 C8 -62.7(6) . . . . ?
C5 C6 C3 C2 62.2(5) . . . . ?
C5 C6 C9 C8 -61.1(6) . . . . ?
C5 C4 C1 C2 -62.4(5) . . . . ?
C5 C4 C7 C8 59.6(6) . . . . ?
C9 C6 C3 C2 -54.8(6) . . . . ?
C9 C6 C5 C4 60.5(5) . . . . ?
C9 C8 C10 C2 62.9(5) . . . . ?
C9 C8 C7 C4 -58.6(6) . . . . ?
C4 C1 C2 C3 61.9(6) . . . . ?
C4 C1 C2 C10 -56.6(6) . . . . ?
C1 C4 C7 C8 -61.3(6) . . . . ?
C1 C2 C10 C8 54.4(6) . . . . ?
C10 C8 C7 C4 60.0(6) . . . . ?
C7 C4 C1 C2 59.2(6) . . . . ?
C7 C8 C10 C2 -57.2(6) . . . . ?
C48 C49 C50 C51 -177.0(6) . . . . ?
C48 C49 C54 C53 177.7(7) . . . . ?
C48 C49A C50A C51A 176(3) . . . . ?
C48 C49A C54A C53A 179.9(16) . . . . ?
C45 C42 C39 C38 61.5(4) . . . . ?
C45 C42 C39 C40 -60.2(4) . . . . ?
C45 C44 C41 C38 -60.4(5) . . . . ?
C45 C44 C41 C47 59.3(5) . . . . ?
C45 C46 C43 C47 -59.5(6) . . . . ?
C45 C46 C43 C40 61.0(6) . . . . ?
C35 C36 C33 C30 60.4(5) . . . . ?
C35 C36 C33 C37 -60.0(5) . . . . ?
C35 C34 C31 C37 60.9(6) . . . . ?
C35 C34 C31 C28 -59.7(6) . . . . ?
C35 C32 C29 C30 -60.3(5) . . . . ?
C35 C32 C29 C28 60.7(5) . . . . ?
C42 C45 C44 C41 58.5(5) . . . . ?
C42 C45 C46 C43 -58.5(5) . . . . ?
C42 C45 P2 O2 50.9(3) . . . . ?
C42 C45 P2 C48 -69.0(3) . . . . ?
C42 C45 P2 C35 173.8(2) . . . . ?
C42 C39 C40 C43 60.7(4) . . . . ?
C44 C45 C42 C39 -59.4(4) . . . . ?
C44 C45 C46 C43 57.9(6) . . . . ?
C44 C45 P2 O2 -65.8(3) . . . . ?
C44 C45 P2 C48 174.3(3) . . . . ?
C44 C45 P2 C35 57.1(3) . . . . ?
C44 C41 C47 C43 -60.3(5) . . . . ?
C38 C39 C40 C43 -60.1(5) . . . . ?
C38 C41 C47 C43 59.9(5) . . . . ?
C36 C35 C34 C31 -59.1(6) . . . . ?
C36 C35 C32 C29 58.7(5) . . . . ?
C36 C35 P2 O2 61.6(3) . . . . ?
C36 C35 P2 C48 180.0(3) . . . . ?
C36 C35 P2 C45 -61.7(3) . . . . ?
C39 C38 C41 C44 60.4(5) . . . . ?
C39 C38 C41 C47 -59.6(4) . . . . ?
C39 C40 C43 C46 -61.0(5) . . . . ?
C39 C40 C43 C47 59.5(5) . . . . ?
C34 C35 C36 C33 58.8(5) . . . . ?
C34 C35 C32 C29 -59.7(5) . . . . ?
C34 C35 P2 O2 -174.5(3) . . . . ?
C34 C35 P2 C48 -56.1(4) . . . . ?
C34 C35 P2 C45 62.2(4) . . . . ?
C34 C31 C28 C29 60.0(6) . . . . ?
C30 C29 C28 C31 61.2(6) . . . . ?
C46 C45 C42 C39 58.5(4) . . . . ?
C46 C45 C44 C41 -58.0(5) . . . . ?
C46 C45 P2 O2 169.2(3) . . . . ?
C46 C45 P2 C48 49.3(4) . . . . ?
C46 C45 P2 C35 -67.9(4) . . . . ?
C37 C31 C28 C29 -60.5(6) . . . . ?
C41 C38 C39 C42 -61.0(5) . . . . ?
C41 C38 C39 C40 60.2(5) . . . . ?
C41 C47 C43 C46 60.6(5) . . . . ?
C41 C47 C43 C40 -60.0(5) . . . . ?
C32 C35 C36 C33 -59.1(5) . . . . ?
C32 C35 C34 C31 58.4(6) . . . . ?
C32 C35 P2 O2 -55.4(3) . . . . ?
C32 C35 P2 C48 63.0(3) . . . . ?
C32 C35 P2 C45 -178.7(3) . . . . ?
C32 C29 C28 C31 -60.0(6) . . . . ?
C33 C30 C29 C32 60.1(5) . . . . ?
C33 C30 C29 C28 -60.7(6) . . . . ?
C33 C37 C31 C34 -61.8(5) . . . . ?
C33 C37 C31 C28 59.8(5) . . . . ?
C29 C30 C33 C36 -60.1(5) . . . . ?
C29 C30 C33 C37 60.2(5) . . . . ?
P2 C48 C49 C50 62.7(5) . . . . ?
P2 C48 C49 C54 -118.9(4) . . . . ?
P2 C48 C49A C50A -64.5(9) . . . . ?
P2 C48 C49A C54A 117.9(8) . . . . ?
P2 C45 C42 C39 -178.9(3) . . . . ?
P2 C45 C44 C41 174.6(3) . . . . ?
P2 C45 C46 C43 -176.1(4) . . . . ?
P2 C35 C36 C33 -175.1(3) . . . . ?
P2 C35 C34 C31 176.1(4) . . . . ?
P2 C35 C32 C29 177.9(3) . . . . ?
C31 C37 C33 C36 61.2(6) . . . . ?
C31 C37 C33 C30 -59.3(6) . . . . ?
O4 C55 C56 C57 -9.1(17) . . . . ?
C55 O4 C58 C57 -8.3(12) . . . . ?
C55 C56 C57 C58 2.5(13) . . . . ?
C56 C57 C58 O4 3.7(13) . . . . ?
C58 O4 C55 C56 11.6(15) . . . . ?
C22 C23 C24 C25 -0.7(12) . . . . ?
C23 C22 C27 C26 -5.1(9) . . . . ?
C23 C24 C25 C26 -1.2(14) . . . . ?
C24 C25 C26 C27 -0.1(16) . . . . ?
C25 C26 C27 C22 3.3(14) . . . . ?
C27 C22 C23 C24 3.8(8) . . . . ?
C49 C48 P2 O2 -69.0(3) . . . . ?
C49 C48 P2 C45 50.2(3) . . . . ?
C49 C48 P2 C35 173.9(3) . . . . ?
C49 C50 C51 C52 -2.8(12) . . . . ?
C50 C49 C54 C53 -3.9(9) . . . . ?
C50 C51 C52 C53 0.3(14) . . . . ?
C51 C52 C53 C54 0.3(15) . . . . ?
C52 C53 C54 C49 1.6(14) . . . . ?
C54 C49 C50 C51 4.6(9) . . . . ?
C22A C23A C24A C25A -1(6) . . . . ?
C23A C22A C27A C26A 7(2) . . . . ?
C23A C24A C25A C26A 2(7) . . . . ?
C24A C25A C26A C27A 1(5) . . . . ?
C25A C26A C27A C22A -6(4) . . . . ?
C27A C22A C23A C24A -4(3) . . . . ?
C49A C48 P2 O2 66.3(4) . . . . ?
C49A C48 P2 C45 -174.5(4) . . . . ?
C49A C48 P2 C35 -50.7(4) . . . . ?
C49A C50A C51A C52A 7(5) . . . . ?
C50A C49A C54A C53A 2(2) . . . . ?
C50A C51A C52A C53A -4(5) . . . . ?
C51A C52A C53A C54A 0(4) . . . . ?
C52A C53A C54A C49A 1(3) . . . . ?
C54A C49A C50A C51A -6(3) . . . . ?
O5 C60 C59A C60A 20(3) . . . . ?
O5 C59 C60A C59A 64(2) . . . . ?
C60 O5 C59 C60A -52(2) . . . . ?
C59 O5 C60 C59A 18(3) . . . . ?
C59 C60A C59A C60 -45.2(19) . . . . ?

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

data_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2411639'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H82 Cl3 Gd O3 P2'
_chemical_formula_sum            'C58 H82 Cl3 Gd O3 P2'
_chemical_formula_weight         1152.77
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.3000(12)
_cell_length_b                   11.6907(7)
_cell_length_c                   25.6789(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.668(2)
_cell_angle_gamma                90
_cell_volume                     5182.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.294
_cell_measurement_theta_min      2.682
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7819.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       neddle
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5958
_reflns_number_total             6431
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.117
_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)+(0.0157P)²+6.1547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H28A,H28B,H28} of C28, All C(H,H) groups
 At 1.5 times of:
  {H29C,H29D,H29E} of C29A
2. Restrained distances
 C28-C29 \\sim C28-C29A
 with sigma of 0.02
3. Others
 Fixed Sof: H28A(0.7) H28B(0.7) H28(0.3) C29(0.7) H29A(0.7) H29B(0.7)
 C29A(0.3) H29C(0.3) H29D(0.3) H29E(0.3)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C2(H2), C6(H6), C14(H14), C12(H12), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C17(H17A,H17B), C9(H9A,H9B), C5(H5A,H5B), C15(H15A,H15B),
 C7(H7A,H7B), C1(H1A,H1B), C13(H13A,H13B), C3(H3A,H3B), C00N(H00A,H00B),
 C20(H20A,H20B), C10(H10A,H10B), C11(H11A,H11B), C28(H28A,H28B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C28(H28), C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C29A(H29C,H29D,H29E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.500000 0.39266(2) 0.750000 0.01222(3) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.16855(4) 0.750000 0.01897(10) Uani 1 2 d S T P . .
Cl2 Cl 0.62642(2) 0.42343(3) 0.69990(2) 0.01990(8) Uani 1 1 d . . . . .
P1 P 0.37508(2) 0.38445(3) 0.62372(2) 0.01225(7) Uani 1 1 d . . . . .
O1 O 0.43212(6) 0.39550(9) 0.67062(4) 0.0149(2) Uani 1 1 d . . . . .
O2 O 0.500000 0.60653(13) 0.750000 0.0243(4) Uani 1 2 d S T P C .
C19 C 0.24398(9) 0.43278(13) 0.67799(6) 0.0159(3) Uani 1 1 d . . . . .
H19A H 0.219821 0.359000 0.667244 0.019 Uiso 1 1 calc R U . . .
H19B H 0.278440 0.419284 0.709673 0.019 Uiso 1 1 calc R U . . .
C17 C 0.32676(9) 0.59689(12) 0.65081(6) 0.0174(3) Uani 1 1 d . . . . .
H17A H 0.361478 0.587305 0.682684 0.021 Uiso 1 1 calc R U . . .
H17B H 0.357781 0.627643 0.622901 0.021 Uiso 1 1 calc R U . . .
C18 C 0.29195(9) 0.47894(12) 0.63375(6) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.18074(9) 0.51909(13) 0.69023(6) 0.0193(3) Uani 1 1 d . . . . .
H16 H 0.150748 0.488862 0.719282 0.023 Uiso 1 1 calc R U . . .
C9 C 0.38746(10) -0.01170(13) 0.64092(6) 0.0216(3) Uani 1 1 d . . . . .
H9A H 0.426704 -0.000613 0.670270 0.026 Uiso 1 1 calc R U . . .
H9B H 0.379522 -0.094871 0.635678 0.026 Uiso 1 1 calc R U . . .
C5 C 0.32418(9) 0.17418(12) 0.66244(6) 0.0165(3) Uani 1 1 d . . . . .
H5A H 0.363452 0.185802 0.691721 0.020 Uiso 1 1 calc R U . . .
H5B H 0.275279 0.210402 0.671885 0.020 Uiso 1 1 calc R U . . .
C15 C 0.21632(9) 0.63457(13) 0.70623(6) 0.0188(3) Uani 1 1 d . . . . .
H15A H 0.174877 0.689006 0.714232 0.023 Uiso 1 1 calc R U . . .
H15B H 0.251361 0.625266 0.737959 0.023 Uiso 1 1 calc R U . . .
C2 C 0.27911(10) 0.08110(13) 0.55879(6) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.239533 0.068527 0.529233 0.024 Uiso 1 1 calc R U . . .
C6 C 0.31104(10) 0.04524(13) 0.65352(6) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.292144 0.010243 0.685893 0.024 Uiso 1 1 calc R U . . .
C14 C 0.26165(9) 0.68127(13) 0.66166(6) 0.0185(3) Uani 1 1 d . . . . .
H14 H 0.284749 0.756947 0.672059 0.022 Uiso 1 1 calc R U . . .
C7 C 0.42880(9) 0.17117(13) 0.59960(6) 0.0176(3) Uani 1 1 d . . . . .
H7A H 0.448257 0.205179 0.567648 0.021 Uiso 1 1 calc R U . . .
H7B H 0.468423 0.183307 0.628629 0.021 Uiso 1 1 calc R U . . .
C1 C 0.29124(9) 0.21022(13) 0.56701(6) 0.0178(3) Uani 1 1 d . . . . .
H1A H 0.241615 0.246535 0.574862 0.021 Uiso 1 1 calc R U . . .
H1B H 0.308896 0.245127 0.534713 0.021 Uiso 1 1 calc R U . . .
C27 C 0.45005(9) 0.54552(13) 0.55724(6) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.12634(10) 0.53428(15) 0.64144(7) 0.0250(4) Uani 1 1 d . . . . .
H13A H 0.102498 0.459923 0.631286 0.030 Uiso 1 1 calc R U . . .
H13B H 0.084379 0.588369 0.648802 0.030 Uiso 1 1 calc R U . . .
C12 C 0.17196(10) 0.58026(14) 0.59693(6) 0.0242(4) Uani 1 1 d . . . . .
H12 H 0.136100 0.590098 0.565134 0.029 Uiso 1 1 calc R U . . .
C3 C 0.25040(10) 0.02766(14) 0.60845(6) 0.0226(3) Uani 1 1 d . . . . .
H3A H 0.200975 0.063804 0.616868 0.027 Uiso 1 1 calc R U . . .
H3B H 0.241048 -0.055128 0.602930 0.027 Uiso 1 1 calc R U . . .
C00N C 0.23721(10) 0.49670(14) 0.58452(6) 0.0214(3) Uani 1 1 d . . . . .
H00A H 0.266701 0.527985 0.555949 0.026 Uiso 1 1 calc R U . . .
H00B H 0.214640 0.422444 0.572902 0.026 Uiso 1 1 calc R U . . .
C20 C 0.41949(10) 0.42613(13) 0.56370(6) 0.0197(3) Uani 1 1 d . . . . .
H20A H 0.463011 0.372833 0.559133 0.024 Uiso 1 1 calc R U . . .
H20B H 0.380680 0.412120 0.534379 0.024 Uiso 1 1 calc R U . . .
C4 C 0.35207(9) 0.23120(12) 0.61246(5) 0.0137(3) Uani 1 1 d . . . . .
C10 C 0.35511(10) 0.02460(14) 0.54592(6) 0.0232(3) Uani 1 1 d . . . . .
H10A H 0.373779 0.058617 0.513723 0.028 Uiso 1 1 calc R U . . .
H10B H 0.346767 -0.058232 0.539824 0.028 Uiso 1 1 calc R U . . .
C11 C 0.20742(11) 0.69626(14) 0.61247(6) 0.0240(3) Uani 1 1 d . . . . .
H11A H 0.165849 0.751380 0.619382 0.029 Uiso 1 1 calc R U . . .
H11B H 0.236806 0.726679 0.583672 0.029 Uiso 1 1 calc R U . . .
C8 C 0.41555(10) 0.04231(13) 0.59132(6) 0.0205(3) Uani 1 1 d . . . . .
H8 H 0.465331 0.005462 0.582739 0.025 Uiso 1 1 calc R U . . .
C26 C 0.51701(10) 0.58072(14) 0.58486(6) 0.0226(3) Uani 1 1 d . . . . .
H26 H 0.543563 0.529638 0.608567 0.027 Uiso 1 1 calc R U . . .
C22 C 0.41340(11) 0.62035(15) 0.52122(6) 0.0262(4) Uani 1 1 d . . . . .
H22 H 0.368350 0.596345 0.501056 0.031 Uiso 1 1 calc R U . . .
C28 C 0.46149(16) 0.68075(16) 0.78512(9) 0.0465(6) Uani 1 1 d D . . . .
H28A H 0.490389 0.683166 0.819642 0.056 Uiso 0.7 1 calc R U P A 1
H28B H 0.408306 0.653084 0.789834 0.056 Uiso 0.7 1 calc R U P A 1
H28 H 0.417536 0.657366 0.802767 0.056 Uiso 0.3 1 calc R U P B 2
C23 C 0.44251(13) 0.72969(16) 0.51475(7) 0.0348(5) Uani 1 1 d . . . . .
H23 H 0.417060 0.780482 0.490388 0.042 Uiso 1 1 calc R U . . .
C24 C 0.50806(13) 0.76479(15) 0.54346(8) 0.0358(5) Uani 1 1 d . . . . .
H24 H 0.527293 0.840159 0.539373 0.043 Uiso 1 1 calc R U . . .
C25 C 0.54581(12) 0.69061(16) 0.57815(7) 0.0315(4) Uani 1 1 d . . . . .
H25 H 0.591594 0.714470 0.597543 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4594(2) 0.7949(2) 0.76095(14) 0.0363(7) Uani 0.7 1 d D . P C 1
H29A H 0.453840 0.856318 0.786974 0.044 Uiso 0.7 1 calc R U P C 1
H29B H 0.417548 0.801433 0.732938 0.044 Uiso 0.7 1 calc R U P C 1
C29A C 0.4927(5) 0.7851(6) 0.7908(3) 0.0424(18) Uani 0.3 1 d D . P C 2
H29C H 0.516617 0.793224 0.826223 0.064 Uiso 0.3 1 calc R U P C 2
H29D H 0.452169 0.843002 0.784807 0.064 Uiso 0.3 1 calc R U P C 2
H29E H 0.532180 0.795345 0.765465 0.064 Uiso 0.3 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cl1 2.6200(5) . ?
Gd1 Cl2 2.6321(4) 2_656 ?
Gd1 Cl2 2.6321(4) . ?
Gd1 O1 2.2866(10) 2_656 ?
Gd1 O1 2.2866(10) . ?
Gd1 O2 2.5003(15) . ?
P1 O1 1.5129(10) . ?
P1 C18 1.8445(15) . ?
P1 C20 1.8316(15) . ?
P1 C4 1.8540(14) . ?
O2 C28 1.445(2) . ?
O2 C28 1.445(2) 2_656 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.546(2) . ?
C19 C16 1.536(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.556(2) . ?
C17 C14 1.536(2) . ?
C18 C00N 1.544(2) . ?
C16 H16 1.0000 . ?
C16 C15 1.529(2) . ?
C16 C13 1.528(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C6 1.533(2) . ?
C9 C8 1.528(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.539(2) . ?
C5 C4 1.550(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.529(2) . ?
C2 H2 1.0000 . ?
C2 C1 1.537(2) . ?
C2 C3 1.531(2) . ?
C2 C10 1.526(2) . ?
C6 H6 1.0000 . ?
C6 C3 1.526(2) . ?
C14 H14 1.0000 . ?
C14 C11 1.535(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C4 1.556(2) . ?
C7 C8 1.536(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.540(2) . ?
C27 C20 1.505(2) . ?
C27 C26 1.382(2) . ?
C27 C22 1.396(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.528(3) . ?
C12 H12 1.0000 . ?
C12 C00N 1.541(2) . ?
C12 C11 1.531(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8 1.0000 . ?
C26 H26 0.9500 . ?
C26 C25 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.471(3) . ?
C28 C29A 1.338(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C29 C29 1.548(6) 2_656 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29A H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?

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
Cl1 Gd1 Cl2 97.854(9) . . ?
Cl1 Gd1 Cl2 97.853(9) . 2_656 ?
Cl2 Gd1 Cl2 164.293(17) 2_656 . ?
O1 Gd1 Cl1 90.83(3) 2_656 . ?
O1 Gd1 Cl1 90.83(3) . . ?
O1 Gd1 Cl2 87.58(3) . . ?
O1 Gd1 Cl2 87.58(3) 2_656 2_656 ?
O1 Gd1 Cl2 92.20(3) . 2_656 ?
O1 Gd1 Cl2 92.20(3) 2_656 . ?
O1 Gd1 O1 178.34(5) 2_656 . ?
O1 Gd1 O2 89.17(3) 2_656 . ?
O1 Gd1 O2 89.17(3) . . ?
O2 Gd1 Cl1 180.0 . . ?
O2 Gd1 Cl2 82.146(9) . . ?
O2 Gd1 Cl2 82.147(9) . 2_656 ?
O1 P1 C18 108.21(6) . . ?
O1 P1 C20 111.09(7) . . ?
O1 P1 C4 109.23(6) . . ?
C18 P1 C4 116.03(7) . . ?
C20 P1 C18 109.32(7) . . ?
C20 P1 C4 102.90(7) . . ?
P1 O1 Gd1 168.52(7) . . ?
C28 O2 Gd1 126.92(10) 2_656 . ?
C28 O2 Gd1 126.92(10) . . ?
C28 O2 C28 106.17(19) . 2_656 ?
H19A C19 H19B 108.2 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C16 C19 H19A 109.6 . . ?
C16 C19 H19B 109.6 . . ?
C16 C19 C18 110.12(12) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C14 C17 H17A 109.6 . . ?
C14 C17 H17B 109.6 . . ?
C14 C17 C18 110.18(13) . . ?
C19 C18 P1 110.70(10) . . ?
C19 C18 C17 108.57(12) . . ?
C17 C18 P1 106.18(10) . . ?
C00N C18 P1 114.14(10) . . ?
C00N C18 C19 108.57(13) . . ?
C00N C18 C17 108.51(12) . . ?
C19 C16 H16 109.3 . . ?
C15 C16 C19 110.81(13) . . ?
C15 C16 H16 109.3 . . ?
C13 C16 C19 108.54(13) . . ?
C13 C16 H16 109.3 . . ?
C13 C16 C15 109.50(13) . . ?
H9A C9 H9B 108.3 . . ?
C6 C9 H9A 109.9 . . ?
C6 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C8 C9 C6 108.72(13) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C6 C5 C4 110.41(12) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 C16 109.34(12) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C3 C2 C1 109.58(13) . . ?
C10 C2 H2 109.2 . . ?
C10 C2 C1 110.05(13) . . ?
C10 C2 C3 109.49(13) . . ?
C9 C6 C5 109.60(13) . . ?
C9 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C3 C6 C9 109.99(13) . . ?
C3 C6 C5 109.42(13) . . ?
C3 C6 H6 109.3 . . ?
C17 C14 H14 109.4 . . ?
C15 C14 C17 108.89(12) . . ?
C15 C14 H14 109.4 . . ?
C15 C14 C11 109.93(14) . . ?
C11 C14 C17 109.93(12) . . ?
C11 C14 H14 109.4 . . ?
H7A C7 H7B 108.1 . . ?
C4 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C8 C7 C4 110.48(13) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C2 C1 C4 109.95(12) . . ?
H1A C1 H1B 108.2 . . ?
C4 C1 H1A 109.7 . . ?
C4 C1 H1B 109.7 . . ?
C26 C27 C20 120.55(14) . . ?
C26 C27 C22 118.95(15) . . ?
C22 C27 C20 120.42(15) . . ?
C16 C13 H13A 109.8 . . ?
C16 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 C16 109.50(14) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C13 C12 H12 109.2 . . ?
C13 C12 C00N 110.61(13) . . ?
C13 C12 C11 109.52(13) . . ?
C00N C12 H12 109.2 . . ?
C11 C12 H12 109.2 . . ?
C11 C12 C00N 109.20(15) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C6 C3 C2 109.45(13) . . ?
C6 C3 H3A 109.8 . . ?
C6 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C18 C00N H00A 109.8 . . ?
C18 C00N H00B 109.8 . . ?
C12 C00N C18 109.55(12) . . ?
C12 C00N H00A 109.8 . . ?
C12 C00N H00B 109.8 . . ?
H00A C00N H00B 108.2 . . ?
P1 C20 H20A 107.2 . . ?
P1 C20 H20B 107.2 . . ?
C27 C20 P1 120.57(11) . . ?
C27 C20 H20A 107.2 . . ?
C27 C20 H20B 107.2 . . ?
H20A C20 H20B 106.8 . . ?
C5 C4 P1 111.19(10) . . ?
C5 C4 C7 107.26(12) . . ?
C7 C4 P1 106.94(10) . . ?
C1 C4 P1 113.68(10) . . ?
C1 C4 C5 108.97(12) . . ?
C1 C4 C7 108.56(12) . . ?
C2 C10 H10A 109.8 . . ?
C2 C10 H10B 109.8 . . ?
C2 C10 C8 109.43(13) . . ?
H10A C10 H10B 108.2 . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C14 C11 H11A 109.9 . . ?
C14 C11 H11B 109.9 . . ?
C12 C11 C14 109.09(13) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C9 C8 C7 110.01(13) . . ?
C9 C8 C10 109.94(14) . . ?
C9 C8 H8 109.3 . . ?
C7 C8 H8 109.3 . . ?
C10 C8 C7 109.08(13) . . ?
C10 C8 H8 109.3 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.41(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C22 H22 119.9 . . ?
C23 C22 C27 120.24(18) . . ?
C23 C22 H22 119.9 . . ?
O2 C28 H28A 110.5 . . ?
O2 C28 H28B 110.5 . . ?
O2 C28 H28 122.7 . . ?
O2 C28 C29 106.35(18) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C29A C28 O2 114.6(4) . . ?
C29A C28 H28 122.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.26(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.96(17) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.14(18) . . ?
C24 C25 H25 119.9 . . ?
C28 C29 C29 98.9(2) . 2_656 ?
C28 C29 H29A 112.0 . . ?
C28 C29 H29B 112.0 . . ?
C29 C29 H29A 112.0 2_656 . ?
C29 C29 H29B 112.0 2_656 . ?
H29A C29 H29B 109.7 . . ?
C28 C29A H29C 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
H29C C29A H29D 109.5 . . ?
H29C C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 C28 C29 -164.13(17) . . . . ?
Gd1 O2 C28 C29A 155.5(5) . . . . ?
P1 C18 C00N C12 -177.89(11) . . . . ?
O1 P1 C18 C19 -69.44(11) . . . . ?
O1 P1 C18 C17 48.22(11) . . . . ?
O1 P1 C18 C00N 167.71(11) . . . . ?
O1 P1 C20 C27 -60.95(15) . . . . ?
O1 P1 C4 C5 53.82(12) . . . . ?
O1 P1 C4 C7 -62.97(11) . . . . ?
O1 P1 C4 C1 177.24(10) . . . . ?
O2 C28 C29 C29 -39.0(4) . . . 2_656 ?
C19 C18 C00N C12 58.11(16) . . . . ?
C19 C16 C15 C14 59.88(16) . . . . ?
C19 C16 C13 C12 -60.73(17) . . . . ?
C17 C18 C00N C12 -59.72(17) . . . . ?
C17 C14 C11 C12 60.20(17) . . . . ?
C18 P1 O1 Gd1 71.0(3) . . . . ?
C18 P1 C20 C27 58.40(15) . . . . ?
C18 P1 C4 C5 -68.77(12) . . . . ?
C18 P1 C4 C7 174.44(9) . . . . ?
C18 P1 C4 C1 54.65(13) . . . . ?
C18 C19 C16 C15 -58.49(16) . . . . ?
C18 C19 C16 C13 61.79(16) . . . . ?
C18 C17 C14 C15 61.40(16) . . . . ?
C18 C17 C14 C11 -59.09(16) . . . . ?
C16 C19 C18 P1 173.44(10) . . . . ?
C16 C19 C18 C17 57.26(15) . . . . ?
C16 C19 C18 C00N -60.53(15) . . . . ?
C16 C15 C14 C17 -60.79(16) . . . . ?
C16 C15 C14 C11 59.69(16) . . . . ?
C16 C13 C12 C00N 59.92(17) . . . . ?
C16 C13 C12 C11 -60.48(17) . . . . ?
C9 C6 C3 C2 -60.04(16) . . . . ?
C5 C6 C3 C2 60.41(17) . . . . ?
C15 C16 C13 C12 60.36(16) . . . . ?
C15 C14 C11 C12 -59.65(17) . . . . ?
C2 C1 C4 P1 177.04(11) . . . . ?
C2 C1 C4 C5 -58.34(16) . . . . ?
C2 C1 C4 C7 58.17(16) . . . . ?
C2 C10 C8 C9 60.29(16) . . . . ?
C2 C10 C8 C7 -60.42(17) . . . . ?
C6 C9 C8 C7 60.24(17) . . . . ?
C6 C9 C8 C10 -59.90(16) . . . . ?
C6 C5 C4 P1 -175.90(10) . . . . ?
C6 C5 C4 C7 -59.30(15) . . . . ?
C6 C5 C4 C1 58.03(16) . . . . ?
C14 C17 C18 P1 -178.44(10) . . . . ?
C14 C17 C18 C19 -59.37(15) . . . . ?
C14 C17 C18 C00N 58.45(15) . . . . ?
C1 C2 C3 C6 -61.10(17) . . . . ?
C1 C2 C10 C8 60.79(16) . . . . ?
C27 C26 C25 C24 -0.6(3) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
C13 C16 C15 C14 -59.82(16) . . . . ?
C13 C12 C00N C18 -58.68(18) . . . . ?
C13 C12 C11 C14 59.84(17) . . . . ?
C3 C2 C1 C4 60.35(17) . . . . ?
C3 C2 C10 C8 -59.72(16) . . . . ?
C00N C12 C11 C14 -61.42(17) . . . . ?
C20 P1 O1 Gd1 -168.9(3) . . . . ?
C20 P1 C18 C19 169.45(10) . . . . ?
C20 P1 C18 C17 -72.89(11) . . . . ?
C20 P1 C18 C00N 46.60(13) . . . . ?
C20 P1 C4 C5 171.91(11) . . . . ?
C20 P1 C4 C7 55.12(11) . . . . ?
C20 P1 C4 C1 -64.67(12) . . . . ?
C20 C27 C26 C25 178.95(15) . . . . ?
C20 C27 C22 C23 -178.91(15) . . . . ?
C4 P1 O1 Gd1 -56.1(3) . . . . ?
C4 P1 C18 C19 53.69(12) . . . . ?
C4 P1 C18 C17 171.35(9) . . . . ?
C4 P1 C18 C00N -69.16(13) . . . . ?
C4 P1 C20 C27 -177.72(13) . . . . ?
C4 C5 C6 C9 61.36(16) . . . . ?
C4 C5 C6 C3 -59.33(17) . . . . ?
C4 C7 C8 C9 -60.65(16) . . . . ?
C4 C7 C8 C10 60.01(16) . . . . ?
C10 C2 C1 C4 -60.11(16) . . . . ?
C10 C2 C3 C6 59.69(16) . . . . ?
C11 C12 C00N C18 61.92(17) . . . . ?
C8 C9 C6 C5 -60.45(16) . . . . ?
C8 C9 C6 C3 59.89(16) . . . . ?
C8 C7 C4 P1 178.24(10) . . . . ?
C8 C7 C4 C5 58.88(15) . . . . ?
C8 C7 C4 C1 -58.73(15) . . . . ?
C26 C27 C20 P1 72.08(18) . . . . ?
C26 C27 C22 C23 -2.2(2) . . . . ?
C22 C27 C20 P1 -111.30(15) . . . . ?
C22 C27 C26 C25 2.3(2) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C28 O2 C28 C29 15.87(17) 2_656 . . . ?
C28 O2 C28 C29A -24.5(5) 2_656 . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?

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

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2411640'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_compound_3          
;
PROBLEM: Solvent Accessible VOID(S) in the Unit Cell ....          ! Check
RESPONSE: These voids should be occupied for others volatile solvent molecules that probably were evaporated from the crystal lattice before measuring the crystal data
;
_vrf_PLAT430_compound_3          
;
PROBLEM: Short Inter D...A Contact  O5       ..O7       .       2.78 Ang.
RESPONSE: This contact is clearly an H-bond but the corresponding H-atom (O5) has not been included in the model
;
_vrf_PLAT971_compound_3          
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From Gd1             2.62 eA-3
RESPONSE: The electron density near the Gd atom could be due to insufficient absorption correction because no atoms are misassigned/misplaced 
;
# Added during the CSD deposition process: Thursday 19 December 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H74 Cl Gd O6 P2, 1.8(C4 H8 O), 2(Cl1)'
_chemical_formula_sum            'C61.20 H96.40 Cl3 Gd O7.80 P2'
_chemical_formula_weight         1282.52
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   24.2107(8)
_cell_length_b                   24.2107(8)
_cell_length_c                   12.1822(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7140.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.585
_cell_measurement_theta_min      2.517
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0989 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.6185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            79006
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.652
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                20458
_reflns_number_total             21479
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.158
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.039(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         21479
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+9.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.961(11)
 0.039(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Others
 Fixed Sof: O7(0.75) C60(0.75) H60A(0.75) H60B(0.75) O8(0.75) C55(0.75)
 H55A(0.75) H55B(0.75) C59(0.75) H59A(0.75) H59B(0.75) C61(0.75) H61A(0.75)
 H61B(0.75) C58(0.75) H58A(0.75) H58B(0.75) O9(0.3) C63(0.3) H63A(0.3)
 H63B(0.3) C66(0.3) H66A(0.3) H66B(0.3) C64(0.3) H64A(0.3) H64B(0.3) C65(0.3)
 H65A(0.3) H65B(0.3) Cl2A(0.7) Cl3A(0.7) Cl2(0.3) Cl3(0.3) C57(0.75) H57A(0.75)
 H57B(0.75) C56(0.75) H56A(0.75) H56B(0.75) C62(0.75) H62A(0.75) H62B(0.75)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C41(H41), C16(H16), C31(H31), C43(H43), C39(H39), C2(H2), C8(H8),
 C14(H14), C29(H29), C35(H35), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C46(H46A,H46B), C40(H40A,H40B), C10(H10A,H10B), C1(H1A,H1B),
 C3(H3A,H3B), C28(H28A,H28B), C38(H38A,H38B), C13(H13A,H13B), C42(H42A,H42B),
 C36(H36A,H36B), C20(H20A,H20B), C47(H47A,H47B), C30(H30A,H30B), C37(H37A,H37B),
  C7(H7A,H7B), C32(H32A,H32B), C5(H5A,H5B), C44(H44A,H44B), C34(H34A,H34B),
 C11(H11A,H11B), C17(H17A,H17B), C19(H19A,H19B), C15(H15A,H15B), C48(H48A,H48B),
  C60(H60A,H60B), C21(H21A,H21B), C55(H55A,H55B), C59(H59A,H59B), C61(H61A,
 H61B), C58(H58A,H58B), C63(H63A,H63B), C66(H66A,H66B), C64(H64A,H64B),
 C65(H65A,H65B), C57(H57A,H57B), C56(H56A,H56B), C62(H62A,H62B)
4.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C54(H54), C23(H23), C27(H27), C24(H24), C51(H51), C52(H52),
 C25(H25), C53(H53), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.75561(2) 0.74528(2) 0.41965(3) 0.02018(6) Uani 1 1 d . . . . .
P2 P 0.60224(4) 0.72207(5) 0.40802(9) 0.01799(19) Uani 1 1 d . . . . .
P1 P 0.90831(4) 0.77308(4) 0.41472(10) 0.01802(18) Uani 1 1 d . . . . .
Cl1 Cl 0.75357(7) 0.75276(9) 0.19737(15) 0.0536(6) Uani 1 1 d . . . . .
O2 O 0.66335(13) 0.73442(13) 0.4225(3) 0.0228(6) Uani 1 1 d . . . . .
O1 O 0.84787(12) 0.75817(14) 0.4253(3) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.9045(2) 0.7805(2) 0.6393(4) 0.0239(9) Uani 1 1 d . . . . .
H9A H 0.863823 0.778712 0.632124 0.029 Uiso 1 1 calc R U . . .
H9B H 0.918918 0.742297 0.642168 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9212(2) 0.9005(2) 0.6429(4) 0.0267(10) Uani 1 1 d . . . . .
H4 H 0.906382 0.939030 0.640191 0.032 Uiso 1 1 calc R U . . .
C46 C 0.6040(2) 0.7130(2) 0.6325(4) 0.0219(8) Uani 1 1 d . . . . .
H46A H 0.644842 0.712628 0.627261 0.026 Uiso 1 1 calc R U . . .
H46B H 0.591712 0.751974 0.635539 0.026 Uiso 1 1 calc R U . . .
C41 C 0.5818(2) 0.5941(2) 0.6328(4) 0.0243(9) Uani 1 1 d . . . . .
H41 H 0.595042 0.555029 0.629820 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5228(2) 0.6829(2) 0.7461(4) 0.0280(10) Uani 1 1 d . . . . .
H40A H 0.509114 0.721420 0.749986 0.034 Uiso 1 1 calc R U . . .
H40B H 0.511176 0.663483 0.813828 0.034 Uiso 1 1 calc R U . . .
C6 C 0.92922(19) 0.81092(19) 0.5391(3) 0.0181(8) Uani 1 1 d . . . . .
C10 C 0.9831(2) 0.8134(3) 0.7563(4) 0.0316(11) Uani 1 1 d . . . . .
H10A H 0.993211 0.832496 0.825281 0.038 Uiso 1 1 calc R U . . .
H10B H 0.998233 0.775418 0.759103 0.038 Uiso 1 1 calc R U . . .
C45 C 0.57884(18) 0.68442(19) 0.5306(4) 0.0184(8) Uani 1 1 d . . . . .
C16 C 0.9249(3) 0.8004(3) 0.0788(4) 0.0336(12) Uani 1 1 d . . . . .
H16 H 0.925045 0.772972 0.017465 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5872(3) 0.6970(3) 0.0711(4) 0.0348(13) Uani 1 1 d . . . . .
H31 H 0.587705 0.724844 0.010420 0.042 Uiso 1 1 calc R U . . .
C1 C 0.9841(2) 0.9024(2) 0.6529(4) 0.0295(10) Uani 1 1 d . . . . .
H1A H 0.999874 0.922001 0.588793 0.035 Uiso 1 1 calc R U . . .
H1B H 0.994613 0.922916 0.719975 0.035 Uiso 1 1 calc R U . . .
C3 C 0.99261(19) 0.8134(2) 0.5526(4) 0.0220(8) Uani 1 1 d . . . . .
H3A H 1.007814 0.775495 0.555556 0.026 Uiso 1 1 calc R U . . .
H3B H 1.009156 0.832566 0.488786 0.026 Uiso 1 1 calc R U . . .
C28 C 0.5324(3) 0.6656(3) 0.0678(5) 0.0384(14) Uani 1 1 d . . . . .
H28A H 0.501284 0.691764 0.076257 0.046 Uiso 1 1 calc R U . . .
H28B H 0.528381 0.646623 -0.003737 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5857(2) 0.6827(2) 0.7373(4) 0.0254(9) Uani 1 1 d . . . . .
H43 H 0.601743 0.701790 0.802746 0.031 Uiso 1 1 calc R U . . .
C38 C 0.5186(2) 0.5944(2) 0.6400(4) 0.0273(10) Uani 1 1 d . . . . .
H38A H 0.502733 0.575820 0.574885 0.033 Uiso 1 1 calc R U . . .
H38B H 0.506556 0.574051 0.706334 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9793(3) 0.8324(3) 0.0773(4) 0.0369(14) Uani 1 1 d . . . . .
H13A H 0.983726 0.851566 0.006085 0.044 Uiso 1 1 calc R U . . .
H13B H 1.010694 0.806641 0.086810 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4983(2) 0.6540(2) 0.6455(4) 0.0241(9) Uani 1 1 d . . . . .
H39 H 0.457072 0.654046 0.651592 0.029 Uiso 1 1 calc R U . . .
C42 C 0.51501(19) 0.6845(2) 0.5417(4) 0.0226(8) Uani 1 1 d . . . . .
H42A H 0.501361 0.723040 0.544841 0.027 Uiso 1 1 calc R U . . .
H42B H 0.498277 0.666351 0.476993 0.027 Uiso 1 1 calc R U . . .
C36 C 0.6403(2) 0.6438(2) 0.2600(4) 0.0244(9) Uani 1 1 d . . . . .
H36A H 0.675753 0.664209 0.262087 0.029 Uiso 1 1 calc R U . . .
H36B H 0.640495 0.616388 0.320230 0.029 Uiso 1 1 calc R U . . .
C2 C 1.00731(19) 0.8443(2) 0.6581(4) 0.0257(9) Uani 1 1 d . . . . .
H2 H 1.048396 0.846170 0.665734 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9730(2) 0.8451(2) 0.2820(4) 0.0257(10) Uani 1 1 d . . . . .
H20A H 0.972854 0.872514 0.342271 0.031 Uiso 1 1 calc R U . . .
H20B H 1.004849 0.820084 0.293119 0.031 Uiso 1 1 calc R U . . .
C47 C 0.6066(2) 0.6226(2) 0.7341(4) 0.0286(10) Uani 1 1 d . . . . .
H47A H 0.647466 0.622011 0.729789 0.034 Uiso 1 1 calc R U . . .
H47B H 0.595255 0.602879 0.801633 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5366(2) 0.6526(2) 0.2715(4) 0.0238(9) Uani 1 1 d . . . . .
H30A H 0.535442 0.624936 0.331318 0.029 Uiso 1 1 calc R U . . .
H30B H 0.505344 0.678403 0.281715 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9198(2) 0.8111(3) 0.7451(4) 0.0290(11) Uani 1 1 d . . . . .
H8 H 0.903875 0.791018 0.809520 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5793(3) 0.5824(3) 0.1464(5) 0.0366(13) Uani 1 1 d . . . . .
H37A H 0.575724 0.562689 0.075541 0.044 Uiso 1 1 calc R U . . .
H37B H 0.578398 0.554682 0.206186 0.044 Uiso 1 1 calc R U . . .
O6 O 0.7403(2) 0.84046(19) 0.3875(7) 0.082(3) Uani 1 1 d . . . . .
C7 C 0.8965(2) 0.8703(2) 0.7417(4) 0.0318(11) Uani 1 1 d . . . . .
H7A H 0.855779 0.869195 0.735355 0.038 Uiso 1 1 calc R U . . .
H7B H 0.906163 0.890097 0.810242 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5924(2) 0.7271(2) 0.1811(4) 0.0274(9) Uani 1 1 d . . . . .
H32A H 0.561303 0.753302 0.189798 0.033 Uiso 1 1 calc R U . . .
H32B H 0.627259 0.748357 0.182940 0.033 Uiso 1 1 calc R U . . .
C5 C 0.90558(19) 0.87011(19) 0.5374(4) 0.0217(8) Uani 1 1 d . . . . .
H5A H 0.920417 0.890356 0.473198 0.026 Uiso 1 1 calc R U . . .
H5B H 0.864866 0.868606 0.530358 0.026 Uiso 1 1 calc R U . . .
C44 C 0.60030(19) 0.6243(2) 0.5286(4) 0.0217(8) Uani 1 1 d . . . . .
H44A H 0.585670 0.604964 0.463142 0.026 Uiso 1 1 calc R U . . .
H44B H 0.641127 0.624225 0.524146 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6356(2) 0.6574(3) 0.0561(4) 0.0360(13) Uani 1 1 d . . . . .
H34A H 0.670843 0.678109 0.058004 0.043 Uiso 1 1 calc R U . . .
H34B H 0.632715 0.638616 -0.015863 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5917(2) 0.6848(2) 0.2766(4) 0.0227(9) Uani 1 1 d . . . . .
C11 C 0.9300(3) 0.9146(3) 0.1564(5) 0.0382(13) Uani 1 1 d . . . . .
H11A H 0.929751 0.942161 0.216460 0.046 Uiso 1 1 calc R U . . .
H11B H 0.933716 0.934568 0.085868 0.046 Uiso 1 1 calc R U . . .
C49 C 0.5592(2) 0.8259(2) 0.4886(4) 0.0257(9) Uani 1 1 d . . . . .
C17 C 0.8692(2) 0.8514(2) 0.2671(4) 0.0256(9) Uani 1 1 d . . . . .
H17A H 0.834330 0.830104 0.266855 0.031 Uiso 1 1 calc R U . . .
H17B H 0.867545 0.878524 0.327808 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8759(2) 0.8818(2) 0.1575(5) 0.0336(11) Uani 1 1 d . . . . .
H14 H 0.844150 0.907714 0.147148 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9194(2) 0.7693(2) 0.1889(4) 0.0277(10) Uani 1 1 d . . . . .
H19A H 0.950795 0.743378 0.197686 0.033 Uiso 1 1 calc R U . . .
H19B H 0.884797 0.747552 0.189476 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9510(2) 0.6696(2) 0.4947(4) 0.0277(9) Uani 1 1 d . . . . .
O3 O 0.7764(2) 0.65495(19) 0.3521(6) 0.0552(15) Uani 1 1 d . . . . .
C29 C 0.5313(2) 0.6235(2) 0.1602(5) 0.0316(10) Uani 1 1 d . . . . .
H29 H 0.495525 0.602836 0.157826 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5086(2) 0.8373(2) 0.5366(5) 0.0316(11) Uani 1 1 d . . . . .
H50 H 0.476502 0.818129 0.512677 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8763(3) 0.8395(3) 0.0634(5) 0.0376(13) Uani 1 1 d . . . . .
H15A H 0.841341 0.818398 0.063297 0.045 Uiso 1 1 calc R U . . .
H15B H 0.879696 0.858903 -0.007834 0.045 Uiso 1 1 calc R U . . .
O7 O 0.7132(3) 0.7754(3) 0.8061(6) 0.0501(16) Uani 0.75 1 d . . P . .
C54 C 0.6055(2) 0.8551(2) 0.5233(5) 0.0320(11) Uani 1 1 d . . . . .
H54 H 0.640340 0.848038 0.490230 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9990(2) 0.6593(2) 0.5521(5) 0.0336(11) Uani 1 1 d . . . . .
H23 H 1.031212 0.680161 0.536194 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6345(2) 0.6142(2) 0.1497(4) 0.0329(11) Uani 1 1 d . . . . .
H35 H 0.665809 0.587703 0.140037 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9191(2) 0.8115(2) 0.2851(4) 0.0224(9) Uani 1 1 d . . . . .
C12 C 0.9788(2) 0.8749(2) 0.1714(5) 0.0343(11) Uani 1 1 d . . . . .
H12 H 1.014073 0.896306 0.170524 0.041 Uiso 1 1 calc R U . . .
O5 O 0.7511(2) 0.7913(3) 0.5929(5) 0.068(2) Uani 1 1 d . . . . .
C27 C 0.9044(3) 0.6378(3) 0.5173(5) 0.0377(13) Uani 1 1 d . . . . .
H27 H 0.871199 0.643849 0.477486 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5630(2) 0.7857(2) 0.3941(4) 0.0256(9) Uani 1 1 d . . . . .
H48A H 0.578543 0.806037 0.330815 0.031 Uiso 1 1 calc R U . . .
H48B H 0.524765 0.775231 0.374001 0.031 Uiso 1 1 calc R U . . .
C60 C 0.7969(3) 0.6746(4) 0.7826(6) 0.0368(17) Uani 0.75 1 d . . P . .
H60A H 0.798158 0.658328 0.708104 0.044 Uiso 0.75 1 calc R U P . .
H60B H 0.786082 0.713872 0.776089 0.044 Uiso 0.75 1 calc R U P . .
C24 C 1.0008(3) 0.6186(3) 0.6335(6) 0.0467(16) Uani 1 1 d . . . . .
H24 H 1.033883 0.612429 0.673662 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9500(2) 0.71067(19) 0.4014(4) 0.0260(9) Uani 1 1 d . . . . .
H21A H 0.937336 0.690877 0.334934 0.031 Uiso 1 1 calc R U . . .
H21B H 0.988620 0.722326 0.387639 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5043(3) 0.8767(3) 0.6199(6) 0.0418(14) Uani 1 1 d . . . . .
H51 H 0.469514 0.883942 0.653102 0.050 Uiso 1 1 calc R U . . .
O4 O 0.7596(2) 0.6823(3) 0.5723(5) 0.068(2) Uani 1 1 d . . . . .
C52 C 0.5507(3) 0.9053(3) 0.6541(6) 0.0449(15) Uani 1 1 d . . . . .
H52 H 0.547865 0.932273 0.710496 0.054 Uiso 1 1 calc R U . . .
O8 O 0.8375(4) 0.6584(5) 0.9443(12) 0.103(4) Uani 0.75 1 d . . P . .
C25 C 0.9538(3) 0.5873(3) 0.6554(7) 0.0544(19) Uani 1 1 d . . . . .
H25 H 0.954719 0.559143 0.709761 0.065 Uiso 1 1 calc R U . . .
C55 C 0.6646(4) 0.8123(4) 0.8262(9) 0.048(2) Uani 0.75 1 d . . P . .
H55A H 0.659138 0.837409 0.762950 0.058 Uiso 0.75 1 calc R U P . .
H55B H 0.630697 0.789995 0.835894 0.058 Uiso 0.75 1 calc R U P . .
C53 C 0.6013(3) 0.8945(3) 0.6056(6) 0.0430(15) Uani 1 1 d . . . . .
H53 H 0.633276 0.914153 0.628704 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8474(4) 0.6705(7) 0.8313(9) 0.077(5) Uani 0.75 1 d . . P . .
H59A H 0.868018 0.705596 0.823863 0.092 Uiso 0.75 1 calc R U P . .
H59B H 0.869302 0.640582 0.796904 0.092 Uiso 0.75 1 calc R U P . .
C26 C 0.9062(3) 0.5973(3) 0.5978(7) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.874048 0.576285 0.613308 0.067 Uiso 1 1 calc R U . . .
C61 C 0.7572(4) 0.6450(5) 0.8504(9) 0.053(2) Uani 0.75 1 d . . P . .
H61A H 0.725008 0.668925 0.865764 0.063 Uiso 0.75 1 calc R U P . .
H61B H 0.743998 0.611737 0.810949 0.063 Uiso 0.75 1 calc R U P . .
C58 C 0.7583(4) 0.7939(6) 0.8793(9) 0.063(3) Uani 0.75 1 d . . P . .
H58A H 0.793711 0.796338 0.839116 0.076 Uiso 0.75 1 calc R U P . .
H58B H 0.762713 0.768502 0.942389 0.076 Uiso 0.75 1 calc R U P . .
O9 O 0.8339(5) 0.5857(4) 0.1921(8) 0.020(2) Uani 0.3 1 d . . P . .
C63 C 0.8056(8) 0.5341(8) 0.1909(16) 0.038(4) Uani 0.3 1 d . . P . .
H63A H 0.792936 0.525715 0.115441 0.045 Uiso 0.3 1 calc R U P . .
H63B H 0.772691 0.536084 0.239123 0.045 Uiso 0.3 1 calc R U P . .
C66 C 0.8887(7) 0.5779(9) 0.2243(19) 0.037(4) Uani 0.3 1 d . . P . .
H66A H 0.895905 0.597813 0.293782 0.045 Uiso 0.3 1 calc R U P . .
H66B H 0.913926 0.592535 0.167378 0.045 Uiso 0.3 1 calc R U P . .
C64 C 0.8433(13) 0.4898(9) 0.230(3) 0.065(8) Uani 0.3 1 d . . P . .
H64A H 0.845079 0.459057 0.176546 0.078 Uiso 0.3 1 calc R U P . .
H64B H 0.831160 0.475194 0.301944 0.078 Uiso 0.3 1 calc R U P . .
C65 C 0.8981(13) 0.5186(13) 0.239(4) 0.095(14) Uani 0.3 1 d . . P . .
H65A H 0.914571 0.511580 0.312441 0.114 Uiso 0.3 1 calc R U P . .
H65B H 0.923832 0.504683 0.182589 0.114 Uiso 0.3 1 calc R U P . .
Cl2A Cl 0.76708(16) 0.55988(11) 0.4983(4) 0.0695(10) Uani 0.7 1 d . . P A 2
Cl3A Cl 0.75120(10) 0.90911(11) 0.6085(3) 0.0492(6) Uani 0.7 1 d . . P B 1
Cl2 Cl 0.7521(3) 0.5795(3) 0.5941(11) 0.087(4) Uani 0.3 1 d . . P C 1
Cl3 Cl 0.7408(4) 0.9283(3) 0.5134(12) 0.099(4) Uani 0.3 1 d . . P D 2
C57 C 0.7381(5) 0.8535(4) 0.9189(15) 0.077(4) Uani 0.75 1 d . . P . .
H57A H 0.753798 0.863314 0.991413 0.092 Uiso 0.75 1 calc R U P . .
H57B H 0.747678 0.882528 0.864916 0.092 Uiso 0.75 1 calc R U P . .
C56 C 0.6759(4) 0.8441(4) 0.9251(11) 0.055(3) Uani 0.75 1 d . . P . .
H56A H 0.665854 0.823005 0.991861 0.066 Uiso 0.75 1 calc R U P . .
H56B H 0.655588 0.879541 0.924834 0.066 Uiso 0.75 1 calc R U P . .
C62 C 0.7824(4) 0.6294(6) 0.9489(9) 0.062(3) Uani 0.75 1 d . . P . .
H62A H 0.787223 0.588865 0.952889 0.074 Uiso 0.75 1 calc R U P . .
H62B H 0.760555 0.641912 1.012888 0.074 Uiso 0.75 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cl1 2.7143(18) . ?
Gd1 O2 2.249(3) . ?
Gd1 O1 2.256(3) . ?
Gd1 O6 2.367(5) . ?
Gd1 O3 2.390(5) . ?
Gd1 O5 2.389(5) . ?
Gd1 O4 2.406(5) . ?
P2 O2 1.520(3) . ?
P2 C45 1.839(5) . ?
P2 C33 1.856(5) . ?
P2 C48 1.817(5) . ?
P1 O1 1.513(3) . ?
P1 C6 1.842(5) . ?
P1 C18 1.850(5) . ?
P1 C21 1.825(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C6 1.545(6) . ?
C9 C8 1.532(7) . ?
C4 H4 1.0000 . ?
C4 C1 1.529(7) . ?
C4 C7 1.529(8) . ?
C4 C5 1.529(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.547(6) . ?
C46 C43 1.538(7) . ?
C41 H41 1.0000 . ?
C41 C38 1.531(7) . ?
C41 C47 1.537(7) . ?
C41 C44 1.531(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.528(8) . ?
C40 C39 1.531(7) . ?
C6 C3 1.545(6) . ?
C6 C5 1.543(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C2 1.529(8) . ?
C10 C8 1.538(8) . ?
C45 C42 1.551(6) . ?
C45 C44 1.546(6) . ?
C16 H16 1.0000 . ?
C16 C13 1.529(9) . ?
C16 C19 1.544(7) . ?
C16 C15 1.521(10) . ?
C31 H31 1.0000 . ?
C31 C28 1.530(9) . ?
C31 C32 1.531(7) . ?
C31 C34 1.525(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.529(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(9) . ?
C43 H43 1.0000 . ?
C43 C47 1.542(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.539(9) . ?
C39 H39 1.0000 . ?
C39 C42 1.520(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C33 1.552(7) . ?
C36 C35 1.531(7) . ?
C2 H2 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.538(7) . ?
C20 C12 1.536(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.545(7) . ?
C30 C29 1.534(7) . ?
C8 H8 1.0000 . ?
C8 C7 1.542(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C29 1.540(8) . ?
C37 C35 1.542(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.549(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.547(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C14 1.532(8) . ?
C11 C12 1.534(9) . ?
C49 C50 1.385(7) . ?
C49 C54 1.392(7) . ?
C49 C48 1.510(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C14 1.533(7) . ?
C17 C18 1.562(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.536(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.555(7) . ?
C22 C23 1.379(8) . ?
C22 C27 1.393(8) . ?
C22 C21 1.510(7) . ?
C29 H29 1.0000 . ?
C50 H50 0.9500 . ?
C50 C51 1.398(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O7 C55 1.496(12) . ?
O7 C58 1.479(11) . ?
C54 H54 0.9500 . ?
C54 C53 1.388(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(8) . ?
C35 H35 1.0000 . ?
C12 H12 1.0000 . ?
C27 H27 0.9500 . ?
C27 C26 1.387(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.362(13) . ?
C60 C61 1.456(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C52 1.384(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(10) . ?
O8 C59 1.428(16) . ?
O8 C62 1.508(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.456(14) . ?
C53 H53 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C26 H26 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.398(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.597(17) . ?
O9 C63 1.43(2) . ?
O9 C66 1.40(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.49(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.47(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.50(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.525(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 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
O2 Gd1 Cl1 90.29(11) . . ?
O2 Gd1 O1 177.08(15) . . ?
O2 Gd1 O6 87.78(16) . . ?
O2 Gd1 O3 96.16(16) . . ?
O2 Gd1 O5 89.72(16) . . ?
O2 Gd1 O4 87.34(15) . . ?
O1 Gd1 Cl1 92.26(10) . . ?
O1 Gd1 O6 91.43(18) . . ?
O1 Gd1 O3 85.92(15) . . ?
O1 Gd1 O5 87.37(15) . . ?
O1 Gd1 O4 91.41(15) . . ?
O6 Gd1 Cl1 76.5(2) . . ?
O6 Gd1 O3 150.1(3) . . ?
O6 Gd1 O5 71.7(3) . . ?
O6 Gd1 O4 138.7(3) . . ?
O3 Gd1 Cl1 73.83(17) . . ?
O3 Gd1 O4 71.2(3) . . ?
O5 Gd1 Cl1 148.1(2) . . ?
O5 Gd1 O3 137.8(3) . . ?
O5 Gd1 O4 67.3(3) . . ?
O4 Gd1 Cl1 144.5(2) . . ?
O2 P2 C45 107.6(2) . . ?
O2 P2 C33 109.2(2) . . ?
O2 P2 C48 110.7(2) . . ?
C45 P2 C33 114.7(2) . . ?
C48 P2 C45 109.5(2) . . ?
C48 P2 C33 105.1(2) . . ?
O1 P1 C6 108.3(2) . . ?
O1 P1 C18 109.2(2) . . ?
O1 P1 C21 110.2(2) . . ?
C6 P1 C18 114.4(2) . . ?
C21 P1 C6 109.4(2) . . ?
C21 P1 C18 105.2(2) . . ?
P2 O2 Gd1 171.1(2) . . ?
P1 O1 Gd1 171.1(2) . . ?
H9A C9 H9B 108.2 . . ?
C6 C9 H9A 109.7 . . ?
C6 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 C6 110.0(4) . . ?
C1 C4 H4 109.4 . . ?
C1 C4 C5 109.1(4) . . ?
C7 C4 H4 109.4 . . ?
C7 C4 C1 109.9(4) . . ?
C7 C4 C5 109.6(4) . . ?
C5 C4 H4 109.4 . . ?
H46A C46 H46B 108.2 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C43 C46 H46A 109.7 . . ?
C43 C46 H46B 109.7 . . ?
C43 C46 C45 109.8(4) . . ?
C38 C41 H41 109.1 . . ?
C38 C41 C47 110.0(4) . . ?
C47 C41 H41 109.1 . . ?
C44 C41 H41 109.1 . . ?
C44 C41 C38 109.8(4) . . ?
C44 C41 C47 109.7(4) . . ?
H40A C40 H40B 108.3 . . ?
C43 C40 H40A 109.8 . . ?
C43 C40 H40B 109.8 . . ?
C43 C40 C39 109.2(4) . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C9 C6 P1 107.9(3) . . ?
C3 C6 P1 112.3(3) . . ?
C3 C6 C9 108.6(4) . . ?
C5 C6 P1 110.4(3) . . ?
C5 C6 C9 108.0(4) . . ?
C5 C6 C3 109.5(4) . . ?
H10A C10 H10B 108.3 . . ?
C2 C10 H10A 109.8 . . ?
C2 C10 H10B 109.8 . . ?
C2 C10 C8 109.3(4) . . ?
C8 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C46 C45 P2 108.0(3) . . ?
C46 C45 C42 108.8(4) . . ?
C42 C45 P2 112.1(3) . . ?
C44 C45 P2 110.5(3) . . ?
C44 C45 C46 107.6(4) . . ?
C44 C45 C42 109.7(4) . . ?
C13 C16 H16 108.9 . . ?
C13 C16 C19 109.3(5) . . ?
C19 C16 H16 108.9 . . ?
C15 C16 H16 108.9 . . ?
C15 C16 C13 110.4(6) . . ?
C15 C16 C19 110.2(5) . . ?
C28 C31 H31 109.0 . . ?
C28 C31 C32 109.3(5) . . ?
C32 C31 H31 109.0 . . ?
C34 C31 H31 109.0 . . ?
C34 C31 C28 110.5(6) . . ?
C34 C31 C32 109.9(5) . . ?
C4 C1 H1A 109.6 . . ?
C4 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 C4 110.2(4) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C6 C3 H3A 109.7 . . ?
C6 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 C6 109.9(4) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C31 C28 H28A 109.8 . . ?
C31 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 C31 109.3(5) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C46 C43 H43 109.2 . . ?
C46 C43 C47 109.6(4) . . ?
C40 C43 C46 110.2(4) . . ?
C40 C43 H43 109.2 . . ?
C40 C43 C47 109.4(4) . . ?
C47 C43 H43 109.2 . . ?
C41 C38 H38A 109.8 . . ?
C41 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 C41 109.2(4) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C16 C13 H13A 109.9 . . ?
C16 C13 H13B 109.9 . . ?
C16 C13 C12 108.8(5) . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C40 C39 H39 109.1 . . ?
C38 C39 C40 110.0(4) . . ?
C38 C39 H39 109.1 . . ?
C42 C39 C40 109.9(4) . . ?
C42 C39 C38 109.7(4) . . ?
C42 C39 H39 109.1 . . ?
C45 C42 H42A 109.7 . . ?
C45 C42 H42B 109.7 . . ?
C39 C42 C45 109.7(4) . . ?
C39 C42 H42A 109.7 . . ?
C39 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
H36A C36 H36B 108.2 . . ?
C33 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 C33 110.1(4) . . ?
C10 C2 C3 109.2(4) . . ?
C10 C2 H2 109.3 . . ?
C1 C2 C10 110.2(4) . . ?
C1 C2 C3 109.4(4) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
H20A C20 H20B 108.1 . . ?
C18 C20 H20A 109.6 . . ?
C18 C20 H20B 109.6 . . ?
C12 C20 H20A 109.6 . . ?
C12 C20 H20B 109.6 . . ?
C12 C20 C18 110.4(4) . . ?
C41 C47 C43 108.4(4) . . ?
C41 C47 H47A 110.0 . . ?
C41 C47 H47B 110.0 . . ?
C43 C47 H47A 110.0 . . ?
C43 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
H30A C30 H30B 108.2 . . ?
C33 C30 H30A 109.7 . . ?
C33 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C33 109.9(4) . . ?
C9 C8 C10 109.4(4) . . ?
C9 C8 H8 109.4 . . ?
C9 C8 C7 109.7(4) . . ?
C10 C8 H8 109.4 . . ?
C10 C8 C7 109.5(5) . . ?
C7 C8 H8 109.4 . . ?
H37A C37 H37B 108.3 . . ?
C29 C37 H37A 109.8 . . ?
C29 C37 H37B 109.8 . . ?
C29 C37 C35 109.2(5) . . ?
C35 C37 H37A 109.8 . . ?
C35 C37 H37B 109.8 . . ?
C4 C7 C8 108.8(4) . . ?
C4 C7 H7A 109.9 . . ?
C4 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 110.0(4) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C4 C5 C6 110.1(4) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C41 C44 C45 109.7(4) . . ?
C41 C44 H44A 109.7 . . ?
C41 C44 H44B 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C31 C34 H34A 109.9 . . ?
C31 C34 H34B 109.9 . . ?
C31 C34 C35 108.9(5) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C36 C33 P2 108.6(3) . . ?
C30 C33 P2 113.5(3) . . ?
C30 C33 C36 109.1(4) . . ?
C30 C33 C32 108.2(4) . . ?
C32 C33 P2 108.9(4) . . ?
C32 C33 C36 108.5(4) . . ?
H11A C11 H11B 108.2 . . ?
C14 C11 H11A 109.8 . . ?
C14 C11 H11B 109.8 . . ?
C14 C11 C12 109.4(5) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 C48 120.3(5) . . ?
C54 C49 C48 120.6(5) . . ?
H17A C17 H17B 108.2 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
C14 C17 C18 109.8(4) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C11 C14 C17 110.2(5) . . ?
C11 C14 H14 109.3 . . ?
C11 C14 C15 109.5(5) . . ?
C17 C14 H14 109.3 . . ?
C17 C14 C15 109.3(4) . . ?
C15 C14 H14 109.3 . . ?
C16 C19 H19A 109.8 . . ?
C16 C19 H19B 109.8 . . ?
C16 C19 C18 109.5(4) . . ?
H19A C19 H19B 108.2 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 C21 120.9(5) . . ?
C27 C22 C21 120.1(5) . . ?
C28 C29 C30 110.2(5) . . ?
C28 C29 C37 109.8(5) . . ?
C28 C29 H29 109.2 . . ?
C30 C29 C37 109.3(4) . . ?
C30 C29 H29 109.2 . . ?
C37 C29 H29 109.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(5) . . ?
C51 C50 H50 119.7 . . ?
C16 C15 C14 109.2(5) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C58 O7 C55 107.5(7) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C36 C35 C37 109.7(4) . . ?
C36 C35 C34 109.1(4) . . ?
C36 C35 H35 109.5 . . ?
C37 C35 C34 109.5(5) . . ?
C37 C35 H35 109.5 . . ?
C34 C35 H35 109.5 . . ?
C20 C18 P1 114.0(3) . . ?
C20 C18 C17 108.9(4) . . ?
C20 C18 C19 108.9(4) . . ?
C17 C18 P1 108.8(3) . . ?
C19 C18 P1 108.3(4) . . ?
C19 C18 C17 107.8(4) . . ?
C13 C12 H12 109.4 . . ?
C20 C12 C13 109.9(5) . . ?
C20 C12 H12 109.4 . . ?
C11 C12 C13 109.7(5) . . ?
C11 C12 C20 109.2(5) . . ?
C11 C12 H12 109.4 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
P2 C48 H48A 107.2 . . ?
P2 C48 H48B 107.2 . . ?
C49 C48 P2 120.5(3) . . ?
C49 C48 H48A 107.2 . . ?
C49 C48 H48B 107.2 . . ?
H48A C48 H48B 106.8 . . ?
H60A C60 H60B 108.4 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
C59 C60 C61 108.0(8) . . ?
C61 C60 H60A 110.1 . . ?
C61 C60 H60B 110.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
P1 C21 H21A 107.5 . . ?
P1 C21 H21B 107.5 . . ?
C22 C21 P1 119.1(3) . . ?
C22 C21 H21A 107.5 . . ?
C22 C21 H21B 107.5 . . ?
H21A C21 H21B 107.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(6) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(6) . . ?
C53 C52 H52 120.1 . . ?
C59 O8 C62 106.2(11) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
O7 C55 H55A 110.2 . . ?
O7 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 O7 107.6(7) . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.1(6) . . ?
C52 C53 H53 119.9 . . ?
C60 C59 O8 106.5(8) . . ?
C60 C59 H59A 110.4 . . ?
C60 C59 H59B 110.4 . . ?
O8 C59 H59A 110.4 . . ?
O8 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(7) . . ?
C25 C26 H26 119.5 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 C60 109.3(8) . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
O7 C58 H58A 111.1 . . ?
O7 C58 H58B 111.1 . . ?
O7 C58 C57 103.3(8) . . ?
H58A C58 H58B 109.1 . . ?
C57 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
C66 O9 C63 109.9(14) . . ?
O9 C63 H63A 109.8 . . ?
O9 C63 H63B 109.8 . . ?
O9 C63 C64 109.5(16) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
O9 C66 H66A 110.0 . . ?
O9 C66 H66B 110.0 . . ?
O9 C66 C65 108.5(18) . . ?
H66A C66 H66B 108.4 . . ?
C65 C66 H66A 110.0 . . ?
C65 C66 H66B 110.0 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
C63 C64 C65 103.4(18) . . ?
H64A C64 H64B 109.0 . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C66 C65 C64 108(2) . . ?
C66 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
C64 C65 H65A 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
C58 C57 H57A 111.7 . . ?
C58 C57 H57B 111.7 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 C58 100.4(7) . . ?
C56 C57 H57A 111.7 . . ?
C56 C57 H57B 111.7 . . ?
C55 C56 C57 102.9(10) . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
O8 C62 H62A 111.1 . . ?
O8 C62 H62B 111.1 . . ?
C61 C62 O8 103.3(9) . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?

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
P2 C45 C42 C39 -178.8(3) . . . . ?
P2 C45 C44 C41 178.4(3) . . . . ?
P1 C6 C3 C2 -179.0(3) . . . . ?
P1 C6 C5 C4 177.8(3) . . . . ?
O2 P2 C45 C46 43.4(4) . . . . ?
O2 P2 C45 C42 163.2(3) . . . . ?
O2 P2 C45 C44 -74.0(3) . . . . ?
O2 P2 C33 C36 38.3(4) . . . . ?
O2 P2 C33 C30 159.7(3) . . . . ?
O2 P2 C33 C32 -79.7(4) . . . . ?
O2 P2 C48 C49 -65.5(5) . . . . ?
O1 P1 C6 C9 43.8(4) . . . . ?
O1 P1 C6 C3 163.5(3) . . . . ?
O1 P1 C6 C5 -74.0(3) . . . . ?
O1 P1 C18 C20 160.9(4) . . . . ?
O1 P1 C18 C17 39.1(4) . . . . ?
O1 P1 C18 C19 -77.7(4) . . . . ?
O1 P1 C21 C22 -62.7(5) . . . . ?
C9 C6 C3 C2 -59.7(5) . . . . ?
C9 C6 C5 C4 60.0(5) . . . . ?
C9 C8 C7 C4 -59.9(6) . . . . ?
C4 C1 C2 C10 -58.9(5) . . . . ?
C4 C1 C2 C3 61.1(5) . . . . ?
C46 C45 C42 C39 -59.4(5) . . . . ?
C46 C45 C44 C41 60.8(5) . . . . ?
C46 C43 C47 C41 -60.1(5) . . . . ?
C41 C38 C39 C40 -59.4(5) . . . . ?
C41 C38 C39 C42 61.6(5) . . . . ?
C40 C43 C47 C41 60.7(5) . . . . ?
C40 C39 C42 C45 60.9(5) . . . . ?
C6 P1 C18 C20 39.3(4) . . . . ?
C6 P1 C18 C17 -82.5(4) . . . . ?
C6 P1 C18 C19 160.7(3) . . . . ?
C6 P1 C21 C22 56.3(5) . . . . ?
C6 C9 C8 C10 -59.8(6) . . . . ?
C6 C9 C8 C7 60.3(6) . . . . ?
C6 C3 C2 C10 61.1(5) . . . . ?
C6 C3 C2 C1 -59.6(5) . . . . ?
C10 C8 C7 C4 60.2(5) . . . . ?
C45 P2 C33 C36 -82.6(4) . . . . ?
C45 P2 C33 C30 38.8(4) . . . . ?
C45 P2 C33 C32 159.4(3) . . . . ?
C45 P2 C48 C49 53.1(5) . . . . ?
C45 C46 C43 C40 -59.2(5) . . . . ?
C45 C46 C43 C47 61.2(5) . . . . ?
C16 C13 C12 C20 60.6(6) . . . . ?
C16 C13 C12 C11 -59.4(6) . . . . ?
C16 C19 C18 P1 176.6(4) . . . . ?
C16 C19 C18 C20 -58.9(6) . . . . ?
C16 C19 C18 C17 59.1(5) . . . . ?
C31 C28 C29 C30 60.3(6) . . . . ?
C31 C28 C29 C37 -60.1(6) . . . . ?
C31 C32 C33 P2 176.6(4) . . . . ?
C31 C32 C33 C36 58.6(5) . . . . ?
C31 C32 C33 C30 -59.6(5) . . . . ?
C31 C34 C35 C36 -60.8(6) . . . . ?
C31 C34 C35 C37 59.2(6) . . . . ?
C1 C4 C7 C8 -59.7(6) . . . . ?
C1 C4 C5 C6 59.2(5) . . . . ?
C3 C6 C5 C4 -58.1(5) . . . . ?
C28 C31 C32 C33 60.9(6) . . . . ?
C28 C31 C34 C35 -59.8(6) . . . . ?
C43 C46 C45 P2 -179.8(3) . . . . ?
C43 C46 C45 C42 58.3(5) . . . . ?
C43 C46 C45 C44 -60.5(5) . . . . ?
C43 C40 C39 C38 60.2(5) . . . . ?
C43 C40 C39 C42 -60.7(5) . . . . ?
C38 C41 C47 C43 -60.3(5) . . . . ?
C38 C41 C44 C45 59.1(5) . . . . ?
C38 C39 C42 C45 -60.2(5) . . . . ?
C13 C16 C19 C18 61.1(6) . . . . ?
C13 C16 C15 C14 -60.4(6) . . . . ?
C39 C40 C43 C46 59.7(6) . . . . ?
C39 C40 C43 C47 -60.8(5) . . . . ?
C42 C45 C44 C41 -57.4(5) . . . . ?
C2 C10 C8 C9 60.5(6) . . . . ?
C2 C10 C8 C7 -59.9(5) . . . . ?
C47 C41 C38 C39 59.8(5) . . . . ?
C47 C41 C44 C45 -61.9(5) . . . . ?
C8 C9 C6 P1 -178.9(4) . . . . ?
C8 C9 C6 C3 59.1(5) . . . . ?
C8 C9 C6 C5 -59.6(5) . . . . ?
C8 C10 C2 C1 59.2(6) . . . . ?
C8 C10 C2 C3 -61.0(6) . . . . ?
C7 C4 C1 C2 59.4(5) . . . . ?
C7 C4 C5 C6 -61.3(5) . . . . ?
C32 C31 C28 C29 -60.6(7) . . . . ?
C32 C31 C34 C35 60.9(6) . . . . ?
C5 C4 C1 C2 -60.9(5) . . . . ?
C5 C4 C7 C8 60.2(6) . . . . ?
C5 C6 C3 C2 58.0(5) . . . . ?
C44 C41 C38 C39 -61.0(5) . . . . ?
C44 C41 C47 C43 60.6(5) . . . . ?
C44 C45 C42 C39 58.0(5) . . . . ?
C34 C31 C28 C29 60.5(6) . . . . ?
C34 C31 C32 C33 -60.5(6) . . . . ?
C33 P2 C45 C46 165.2(3) . . . . ?
C33 P2 C45 C42 -75.0(4) . . . . ?
C33 P2 C45 C44 47.8(4) . . . . ?
C33 P2 C48 C49 176.7(4) . . . . ?
C33 C36 C35 C37 -59.4(6) . . . . ?
C33 C36 C35 C34 60.6(6) . . . . ?
C33 C30 C29 C28 -60.0(6) . . . . ?
C33 C30 C29 C37 60.7(6) . . . . ?
C11 C14 C15 C16 60.0(6) . . . . ?
C49 C50 C51 C52 0.9(10) . . . . ?
C49 C54 C53 C52 -0.2(11) . . . . ?
C17 C14 C15 C16 -60.9(6) . . . . ?
C14 C11 C12 C13 60.0(6) . . . . ?
C14 C11 C12 C20 -60.5(6) . . . . ?
C14 C17 C18 P1 -177.4(4) . . . . ?
C14 C17 C18 C20 57.8(5) . . . . ?
C14 C17 C18 C19 -60.2(5) . . . . ?
C19 C16 C13 C12 -61.4(7) . . . . ?
C19 C16 C15 C14 60.5(6) . . . . ?
C22 C23 C24 C25 1.3(11) . . . . ?
C22 C27 C26 C25 -0.9(13) . . . . ?
C29 C30 C33 P2 179.7(4) . . . . ?
C29 C30 C33 C36 -59.1(5) . . . . ?
C29 C30 C33 C32 58.7(6) . . . . ?
C29 C37 C35 C36 60.3(6) . . . . ?
C29 C37 C35 C34 -59.4(6) . . . . ?
C50 C49 C54 C53 0.9(9) . . . . ?
C50 C49 C48 P2 -116.9(5) . . . . ?
C50 C51 C52 C53 -0.2(12) . . . . ?
C15 C16 C13 C12 60.0(6) . . . . ?
C15 C16 C19 C18 -60.5(6) . . . . ?
O7 C55 C56 C57 34.9(12) . . . . ?
O7 C58 C57 C56 34.8(14) . . . . ?
C54 C49 C50 C51 -1.3(9) . . . . ?
C54 C49 C48 P2 68.1(6) . . . . ?
C23 C22 C27 C26 1.2(10) . . . . ?
C23 C22 C21 P1 -115.4(5) . . . . ?
C23 C24 C25 C26 -0.9(13) . . . . ?
C35 C36 C33 P2 -177.4(4) . . . . ?
C35 C36 C33 C30 58.5(5) . . . . ?
C35 C36 C33 C32 -59.1(5) . . . . ?
C35 C37 C29 C28 60.1(6) . . . . ?
C35 C37 C29 C30 -60.9(6) . . . . ?
C18 P1 C6 C9 165.9(3) . . . . ?
C18 P1 C6 C3 -74.4(4) . . . . ?
C18 P1 C6 C5 48.1(4) . . . . ?
C18 P1 C21 C22 179.6(4) . . . . ?
C18 C20 C12 C13 -59.6(6) . . . . ?
C18 C20 C12 C11 60.8(6) . . . . ?
C18 C17 C14 C11 -59.0(6) . . . . ?
C18 C17 C14 C15 61.4(6) . . . . ?
C12 C20 C18 P1 179.3(4) . . . . ?
C12 C20 C18 C17 -59.0(5) . . . . ?
C12 C20 C18 C19 58.3(6) . . . . ?
C12 C11 C14 C17 60.3(6) . . . . ?
C12 C11 C14 C15 -60.0(6) . . . . ?
C27 C22 C23 C24 -1.4(9) . . . . ?
C27 C22 C21 P1 70.5(6) . . . . ?
C48 P2 C45 C46 -77.0(4) . . . . ?
C48 P2 C45 C42 42.8(4) . . . . ?
C48 P2 C45 C44 165.6(3) . . . . ?
C48 P2 C33 C36 157.0(4) . . . . ?
C48 P2 C33 C30 -81.5(4) . . . . ?
C48 P2 C33 C32 39.1(4) . . . . ?
C48 C49 C50 C51 -176.4(6) . . . . ?
C48 C49 C54 C53 176.0(6) . . . . ?
C60 C61 C62 O8 7.9(13) . . . . ?
C24 C25 C26 C27 0.8(14) . . . . ?
C21 P1 C6 C9 -76.4(4) . . . . ?
C21 P1 C6 C3 43.3(4) . . . . ?
C21 P1 C6 C5 165.8(3) . . . . ?
C21 P1 C18 C20 -80.9(4) . . . . ?
C21 P1 C18 C17 157.4(4) . . . . ?
C21 P1 C18 C19 40.5(4) . . . . ?
C21 C22 C23 C24 -175.6(6) . . . . ?
C21 C22 C27 C26 175.5(7) . . . . ?
C51 C52 C53 C54 -0.1(12) . . . . ?
C55 O7 C58 C57 -14.8(12) . . . . ?
C59 C60 C61 C62 8.4(15) . . . . ?
C59 O8 C62 C61 -20.8(14) . . . . ?
C61 C60 C59 O8 -21.8(16) . . . . ?
C58 O7 C55 C56 -12.1(12) . . . . ?
C58 C57 C56 C55 -42.2(13) . . . . ?
O9 C63 C64 C65 -7(3) . . . . ?
O9 C66 C65 C64 -8(4) . . . . ?
C63 O9 C66 C65 3(3) . . . . ?
C63 C64 C65 C66 9(4) . . . . ?
C66 O9 C63 C64 3(2) . . . . ?
C62 O8 C59 C60 26.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.961(11)
2 0.039(11)

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2411641'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_compound_2          
;
PROBLEM: Large Average Ueq of Residue Including       O10      0.374 Check
RESPONSE: This water molecule is disordered bot the disorder model was not satisfactory
;
_vrf_PLAT306_compound_2          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check
RESPONSE: This is a water molecule but the corresponding H-atoms  could not be located
;
_vrf_PLAT430_compound_2          
;
PROBLEM: Short Inter D...A Contact  O10      ..O11      .       2.64 Ang.
RESPONSE: This contact is clearly an H-bond but the corresponding H-atoms  have not been included in the model
;
_vrf_PLAT601_compound_2          
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=        125 Ang**3
RESPONSE: These voids should be occupied for others volatile solvent molecules that probably were evaporated from the crystal lattice before measuring the crystal data
;
_vrf_PLAT971_compound_2          
;
PROBLEM: Check Calcd Resid. Dens.  0.65Ang From Tb1             2.69 eA-3
RESPONSE: The electron density near the Tb atom could be due to insufficient absorption correction because no atoms are misassigned/misplaced
;
# Added during the CSD deposition process: Thursday 19 December 2024 11:22 AM
# end Validation Reply Form

_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H82 Cl O6 P2 Tb, 2(Cl), 3(C4 H8 O), 1.5(O)'
_chemical_formula_sum            'C66 H109 Cl3 O10.50 P2 Tb'
_chemical_formula_weight         1397.74
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   24.1557(6)
_cell_length_b                   24.1557(6)
_cell_length_c                   12.2000(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7118.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.505
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0837 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8549.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.290
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            112149
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                20992
_reflns_number_total             21231
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.434
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.046(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         21231
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+10.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.954(7)
 0.046(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Tb1-H5C \\sim Tb1-H5D
 with sigma of 0.02
 Tb1-H4A \\sim Tb1-H4B
 with sigma of 0.02
 C66-C65 \\sim C66-C65A
 with sigma of 0.02
 C64-C65 \\sim C64-C65A
 with sigma of 0.02
4. Others
 Fixed Sof: H66A(0.7) H66B(0.7) H66C(0.3) H66D(0.3) H64A(0.7) H64B(0.7)
 H64C(0.3) H64D(0.3) C65(0.7) H65A(0.7) H65B(0.7) C65A(0.3) H65C(0.3) H65D(0.3)
 O11(0.5)
5.a Free rotating group:
 O5(H5C,H5D), O4(H4A,H4B)
5.b Rotating group:
 O6(H6A,H6B), O3(H3A,H3B)
5.c Ternary CH refined with riding coordinates:
 C4(H4), C43(H43), C2(H2), C39(H39), C16(H16), C31(H31), C45(H45), C14(H14),
 C8(H8), C35(H35), C12(H12), C29(H29)
5.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C42(H42A,H42B), C40(H40A,H40B), C10(H10A,H10B), C32(H32A,H32B),
 C19(H19A,H19B), C1(H1A,H1B), C38(H38A,H38B), C28(H28A,H28B), C46(H46A,H46B),
 C47(H47A,H47B), C3(H3C,H3D), C5(H5A,H5B), C7(H7A,H7B), C34(H34A,H34B),
 C13(H13A,H13B), C36(H36A,H36B), C62(H62A,H62B), C61(H61A,H61B), C44(H44A,H44B),
  C58(H58A,H58B), C20(H20A,H20B), C59(H59A,H59B), C30(H30A,H30B), C17(H17A,
 H17B), C15(H15A,H15B), C48(H48A,H48B), C60(H60A,H60B), C55(H55A,H55B),
 C21(H21A,H21B), C56(H56A,H56B), C11(H11A,H11B), C37(H37A,H37B), C57(H57A,H57B),
  C63(H63A,H63B), C66(H66A,H66B), C66(H66C,H66D), C64(H64A,H64B), C64(H64C,
 H64D), C65(H65A,H65B), C65A(H65C,H65D)
5.e Aromatic/amide H refined with riding coordinates:
 C23(H23), C50(H50), C54(H54), C24(H24), C51(H51), C27(H27), C25(H25),
 C26(H26), C53(H53), C52(H52)
;
_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
Tb1 Tb 0.74078(2) 0.76089(2) 0.57947(2) 0.01151(4) Uani 1 1 d D . . . .
P1 P 0.77020(3) 0.91303(3) 0.58196(8) 0.01063(13) Uani 1 1 d . . . . .
P2 P 0.72022(4) 0.60749(3) 0.59571(7) 0.01071(15) Uani 1 1 d . . . . .
Cl1 Cl 0.75294(4) 0.75704(4) 0.80097(8) 0.02236(19) Uani 1 1 d . . . . .
Cl3 Cl 0.90543(4) 0.75221(5) 0.39134(11) 0.0314(2) Uani 1 1 d . . . . .
Cl2 Cl 0.55471(5) 0.76982(6) 0.50633(13) 0.0428(3) Uani 1 1 d . . . . .
O2 O 0.73156(10) 0.66859(9) 0.5809(3) 0.0145(4) Uani 1 1 d . . . . .
O8 O 0.77212(14) 0.71460(14) 0.1914(3) 0.0280(6) Uani 1 1 d . . . . .
O1 O 0.75405(10) 0.85233(10) 0.5740(3) 0.0148(4) Uani 1 1 d . . . . .
O7 O 0.67081(17) 0.79982(16) 0.2217(3) 0.0342(8) Uani 1 1 d . . . . .
O6 O 0.83724(12) 0.74779(13) 0.6008(3) 0.0240(7) Uani 1 1 d . . . . .
H6A H 0.853709 0.742735 0.535460 0.036 Uiso 1 1 d R U . . .
H6B H 0.844439 0.716069 0.636524 0.036 Uiso 1 1 d R U . . .
O3 O 0.65222(12) 0.78216(13) 0.6545(3) 0.0214(6) Uani 1 1 d . . . . .
H3A H 0.632106 0.802193 0.607110 0.032 Uiso 1 1 d R U . . .
H3B H 0.655338 0.804581 0.712753 0.032 Uiso 1 1 d R U . . .
C9 C 0.77683(17) 0.90763(16) 0.3575(3) 0.0161(7) Uani 1 1 d . . . . .
H9A H 0.774619 0.866916 0.365680 0.019 Uiso 1 1 calc R U . . .
H9B H 0.738651 0.922496 0.355193 0.019 Uiso 1 1 calc R U . . .
C6 C 0.80856(15) 0.93294(14) 0.4567(3) 0.0112(6) Uani 1 1 d . . . . .
C4 C 0.89725(16) 0.92199(17) 0.3516(3) 0.0188(7) Uani 1 1 d . . . . .
H4 H 0.935489 0.906160 0.353648 0.023 Uiso 1 1 calc R U . . .
C42 C 0.71031(16) 0.60790(16) 0.3721(3) 0.0152(6) Uani 1 1 d . . . . .
H42A H 0.709594 0.648804 0.377016 0.018 Uiso 1 1 calc R U . . .
H42B H 0.749459 0.595874 0.368987 0.018 Uiso 1 1 calc R U . . .
C40 C 0.68205(17) 0.52559(17) 0.2600(3) 0.0184(7) Uani 1 1 d . . . . .
H40A H 0.663205 0.513176 0.192224 0.022 Uiso 1 1 calc R U . . .
H40B H 0.721013 0.512958 0.257041 0.022 Uiso 1 1 calc R U . . .
C10 C 0.81060(19) 0.98494(18) 0.2385(3) 0.0211(8) Uani 1 1 d . . . . .
H10A H 0.772800 1.000721 0.236020 0.025 Uiso 1 1 calc R U . . .
H10B H 0.829609 0.994429 0.169107 0.025 Uiso 1 1 calc R U . . .
C32 C 0.72638(15) 0.59831(15) 0.8222(3) 0.0175(6) Uani 1 1 d . . . . .
H32A H 0.753095 0.567587 0.812917 0.021 Uiso 1 1 calc R U . . .
H32B H 0.747178 0.633606 0.819782 0.021 Uiso 1 1 calc R U . . .
O9 O 0.58230(18) 0.8354(2) 0.8108(4) 0.0480(10) Uani 1 1 d . . . . .
C19 C 0.76804(17) 0.92557(18) 0.8078(3) 0.0193(7) Uani 1 1 d . . . . .
H19A H 0.742708 0.957444 0.798451 0.023 Uiso 1 1 calc R U . . .
H19B H 0.745530 0.891320 0.807732 0.023 Uiso 1 1 calc R U . . .
C41 C 0.68220(14) 0.58280(14) 0.4738(3) 0.0122(6) Uani 1 1 d . . . . .
C43 C 0.68003(17) 0.58913(17) 0.2679(3) 0.0176(7) Uani 1 1 d . . . . .
H43 H 0.698666 0.605541 0.202280 0.021 Uiso 1 1 calc R U . . .
C2 C 0.84251(15) 1.00960(14) 0.3356(3) 0.0169(6) Uani 1 1 d . . . . .
H2 H 0.844881 1.050694 0.326849 0.020 Uiso 1 1 calc R U . . .
C1 C 0.90096(16) 0.98530(16) 0.3402(4) 0.0210(7) Uani 1 1 d . . . . .
H1A H 0.921270 1.000993 0.403431 0.025 Uiso 1 1 calc R U . . .
H1B H 0.921374 0.994972 0.272462 0.025 Uiso 1 1 calc R U . . .
C39 C 0.65327(16) 0.50072(15) 0.3603(3) 0.0156(6) Uani 1 1 d . . . . .
H39 H 0.654228 0.459425 0.354835 0.019 Uiso 1 1 calc R U . . .
C16 C 0.7985(2) 0.9308(2) 0.9170(3) 0.0230(8) Uani 1 1 d . . . . .
H16 H 0.770914 0.931596 0.978183 0.028 Uiso 1 1 calc R U . . .
C38 C 0.68392(15) 0.51882(14) 0.4644(3) 0.0132(6) Uani 1 1 d . . . . .
H38A H 0.722841 0.506057 0.461310 0.016 Uiso 1 1 calc R U . . .
H38B H 0.666196 0.501976 0.529488 0.016 Uiso 1 1 calc R U . . .
C31 C 0.69707(19) 0.59273(19) 0.9335(3) 0.0234(8) Uani 1 1 d . . . . .
H31 H 0.725176 0.593678 0.993629 0.028 Uiso 1 1 calc R U . . .
C45 C 0.59162(15) 0.58367(15) 0.3728(3) 0.0161(6) Uani 1 1 d . . . . .
H45 H 0.552245 0.596374 0.375520 0.019 Uiso 1 1 calc R U . . .
C28 C 0.6657(2) 0.53774(19) 0.9373(3) 0.0236(8) Uani 1 1 d . . . . .
H28A H 0.692084 0.506645 0.928746 0.028 Uiso 1 1 calc R U . . .
H28B H 0.647037 0.533736 1.009068 0.028 Uiso 1 1 calc R U . . .
C46 C 0.61976(17) 0.60832(17) 0.2714(3) 0.0195(7) Uani 1 1 d . . . . .
H46A H 0.600240 0.596049 0.204310 0.023 Uiso 1 1 calc R U . . .
H46B H 0.618226 0.649239 0.274604 0.023 Uiso 1 1 calc R U . . .
C47 C 0.59309(15) 0.51991(16) 0.3664(3) 0.0175(7) Uani 1 1 d . . . . .
H47A H 0.575055 0.503885 0.431991 0.021 Uiso 1 1 calc R U . . .
H47B H 0.572690 0.507167 0.300701 0.021 Uiso 1 1 calc R U . . .
C3 C 0.81181(15) 0.99596(15) 0.4422(3) 0.0138(6) Uani 1 1 d . . . . .
H3C H 0.773998 1.011722 0.439722 0.017 Uiso 1 1 calc R U . . .
H3D H 0.831581 1.012586 0.505181 0.017 Uiso 1 1 calc R U . . .
C5 C 0.86703(15) 0.90724(15) 0.4584(3) 0.0151(6) Uani 1 1 d . . . . .
H5A H 0.888055 0.921652 0.521953 0.018 Uiso 1 1 calc R U . . .
H5B H 0.864258 0.866521 0.465726 0.018 Uiso 1 1 calc R U . . .
C7 C 0.86600(17) 0.89765(18) 0.2539(3) 0.0205(7) Uani 1 1 d . . . . .
H7A H 0.863934 0.856871 0.260987 0.025 Uiso 1 1 calc R U . . .
H7B H 0.885789 0.906519 0.185049 0.025 Uiso 1 1 calc R U . . .
C33 C 0.68339(15) 0.59696(15) 0.7279(3) 0.0125(6) Uani 1 1 d . . . . .
C34 C 0.6563(2) 0.64123(19) 0.9478(3) 0.0239(8) Uani 1 1 d . . . . .
H34A H 0.637742 0.638481 1.019861 0.029 Uiso 1 1 calc R U . . .
H34B H 0.676664 0.676794 0.944990 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8317(2) 0.9852(2) 0.9166(4) 0.0268(9) Uani 1 1 d . . . . .
H13A H 0.806268 1.017009 0.906888 0.032 Uiso 1 1 calc R U . . .
H13B H 0.851162 0.989779 0.987451 0.032 Uiso 1 1 calc R U . . .
C36 C 0.64227(16) 0.64524(16) 0.7447(3) 0.0163(7) Uani 1 1 d . . . . .
H36A H 0.662404 0.680909 0.742069 0.020 Uiso 1 1 calc R U . . .
H36B H 0.614447 0.645119 0.685159 0.020 Uiso 1 1 calc R U . . .
C62 C 0.8096(2) 0.6684(2) 0.1786(5) 0.0321(10) Uani 1 1 d . . . . .
H62A H 0.788716 0.633416 0.170089 0.039 Uiso 1 1 calc R U . . .
H62B H 0.834118 0.665112 0.243343 0.039 Uiso 1 1 calc R U . . .
C61 C 0.84310(19) 0.6802(2) 0.0773(5) 0.0334(9) Uani 1 1 d . . . . .
H61A H 0.823491 0.667985 0.010236 0.040 Uiso 1 1 calc R U . . .
H61B H 0.879836 0.662106 0.080493 0.040 Uiso 1 1 calc R U . . .
C44 C 0.62155(15) 0.60281(14) 0.4760(3) 0.0139(6) Uani 1 1 d . . . . .
H44A H 0.602658 0.587712 0.541528 0.017 Uiso 1 1 calc R U . . .
H44B H 0.620560 0.643716 0.480489 0.017 Uiso 1 1 calc R U . . .
C58 C 0.6422(2) 0.7590(2) 0.1570(4) 0.0334(10) Uani 1 1 d . . . . .
H58A H 0.609111 0.745515 0.196650 0.040 Uiso 1 1 calc R U . . .
H58B H 0.666812 0.727079 0.142276 0.040 Uiso 1 1 calc R U . . .
C49 C 0.82450(15) 0.56341(16) 0.5156(3) 0.0163(6) Uani 1 1 d . . . . .
C20 C 0.84363(17) 0.97799(17) 0.7126(3) 0.0171(7) Uani 1 1 d . . . . .
H20A H 0.870933 0.977578 0.652069 0.020 Uiso 1 1 calc R U . . .
H20B H 0.818653 1.010000 0.701520 0.020 Uiso 1 1 calc R U . . .
C14 C 0.87947(17) 0.88060(17) 0.8395(4) 0.0221(7) Uani 1 1 d . . . . .
H14 H 0.905102 0.848554 0.850353 0.026 Uiso 1 1 calc R U . . .
C59 C 0.7906(2) 0.7591(2) 0.1203(4) 0.0332(10) Uani 1 1 d . . . . .
H59A H 0.791704 0.794535 0.160938 0.040 Uiso 1 1 calc R U . . .
H59B H 0.765273 0.763182 0.057047 0.040 Uiso 1 1 calc R U . . .
C30 C 0.65187(16) 0.54116(16) 0.7342(3) 0.0146(6) Uani 1 1 d . . . . .
H30A H 0.624142 0.539236 0.674545 0.018 Uiso 1 1 calc R U . . .
H30B H 0.678199 0.510131 0.724580 0.018 Uiso 1 1 calc R U . . .
C8 C 0.80731(18) 0.92222(18) 0.2507(3) 0.0192(7) Uani 1 1 d . . . . .
H8 H 0.786660 0.906331 0.186983 0.023 Uiso 1 1 calc R U . . .
C17 C 0.84920(16) 0.87399(16) 0.7294(3) 0.0162(7) Uani 1 1 d . . . . .
H17A H 0.827653 0.839133 0.729423 0.019 Uiso 1 1 calc R U . . .
H17B H 0.876520 0.872156 0.669009 0.019 Uiso 1 1 calc R U . . .
C22 C 0.66593(15) 0.95576(16) 0.5046(3) 0.0158(6) Uani 1 1 d . . . . .
C23 C 0.65656(16) 1.00355(16) 0.4424(3) 0.0194(7) Uani 1 1 d . . . . .
H23 H 0.679033 1.035342 0.453354 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8374(2) 0.8819(2) 0.9328(3) 0.0245(9) Uani 1 1 d . . . . .
H15A H 0.815924 0.846951 0.933498 0.029 Uiso 1 1 calc R U . . .
H15B H 0.856863 0.885311 1.003875 0.029 Uiso 1 1 calc R U . . .
C18 C 0.80976(16) 0.92390(16) 0.7113(3) 0.0136(6) Uani 1 1 d . . . . .
C35 C 0.61312(18) 0.63928(17) 0.8557(3) 0.0214(8) Uani 1 1 d . . . . .
H35 H 0.586273 0.670410 0.865440 0.026 Uiso 1 1 calc R U . . .
C50 C 0.83656(16) 0.51146(16) 0.4723(3) 0.0190(7) Uani 1 1 d . . . . .
H50 H 0.817395 0.479865 0.498984 0.023 Uiso 1 1 calc R U . . .
C12 C 0.87381(17) 0.98382(16) 0.8227(4) 0.0222(7) Uani 1 1 d . . . . .
H12 H 0.895741 1.018932 0.822874 0.027 Uiso 1 1 calc R U . . .
C48 C 0.78445(15) 0.56907(15) 0.6104(3) 0.0160(6) Uani 1 1 d . . . . .
H48A H 0.805135 0.586101 0.671807 0.019 Uiso 1 1 calc R U . . .
H48B H 0.774465 0.531134 0.633891 0.019 Uiso 1 1 calc R U . . .
C29 C 0.62284(17) 0.53598(16) 0.8453(3) 0.0198(7) Uani 1 1 d . . . . .
H29 H 0.602330 0.500061 0.848466 0.024 Uiso 1 1 calc R U . . .
C60 C 0.8482(2) 0.7431(2) 0.0817(6) 0.0400(12) Uani 1 1 d . . . . .
H60A H 0.877003 0.754929 0.134579 0.048 Uiso 1 1 calc R U . . .
H60B H 0.856596 0.758877 0.008690 0.048 Uiso 1 1 calc R U . . .
C54 C 0.85340(17) 0.60939(17) 0.4760(4) 0.0217(8) Uani 1 1 d . . . . .
H54 H 0.845357 0.645222 0.503835 0.026 Uiso 1 1 calc R U . . .
C24 C 0.61462(19) 1.00470(18) 0.3647(4) 0.0257(8) Uani 1 1 d . . . . .
H24 H 0.608860 1.037072 0.321980 0.031 Uiso 1 1 calc R U . . .
C55 C 0.6614(2) 0.8524(2) 0.1730(5) 0.0365(11) Uani 1 1 d . . . . .
H55A H 0.692652 0.877757 0.187910 0.044 Uiso 1 1 calc R U . . .
H55B H 0.626903 0.869191 0.201647 0.044 Uiso 1 1 calc R U . . .
C51 C 0.87632(18) 0.50511(19) 0.3906(4) 0.0267(9) Uani 1 1 d . . . . .
H51 H 0.883612 0.469475 0.360967 0.032 Uiso 1 1 calc R U . . .
C21 C 0.70852(14) 0.95589(14) 0.5948(3) 0.0148(6) Uani 1 1 d . . . . .
H21A H 0.689511 0.944877 0.663272 0.018 Uiso 1 1 calc R U . . .
H21B H 0.720968 0.994617 0.604711 0.018 Uiso 1 1 calc R U . . .
C56 C 0.6564(3) 0.8409(3) 0.0527(5) 0.0414(13) Uani 1 1 d . . . . .
H56A H 0.693335 0.837430 0.018065 0.050 Uiso 1 1 calc R U . . .
H56B H 0.635260 0.870413 0.015081 0.050 Uiso 1 1 calc R U . . .
C11 C 0.91312(17) 0.93441(18) 0.8383(4) 0.0258(8) Uani 1 1 d . . . . .
H11A H 0.940422 0.933375 0.777858 0.031 Uiso 1 1 calc R U . . .
H11B H 0.933527 0.938420 0.908270 0.031 Uiso 1 1 calc R U . . .
C27 C 0.63234(17) 0.90993(17) 0.4878(4) 0.0220(8) Uani 1 1 d . . . . .
H27 H 0.638601 0.877283 0.529377 0.026 Uiso 1 1 calc R U . . .
C37 C 0.58186(18) 0.58400(18) 0.8597(3) 0.0238(8) Uani 1 1 d . . . . .
H37A H 0.553819 0.582888 0.800514 0.029 Uiso 1 1 calc R U . . .
H37B H 0.562468 0.580347 0.930770 0.029 Uiso 1 1 calc R U . . .
C25 C 0.58087(19) 0.95848(19) 0.3492(4) 0.0283(9) Uani 1 1 d . . . . .
H25 H 0.551949 0.959506 0.296418 0.034 Uiso 1 1 calc R U . . .
C57 C 0.6253(3) 0.7861(2) 0.0507(5) 0.0513(18) Uani 1 1 d . . . . .
H57A H 0.584803 0.792113 0.047981 0.062 Uiso 1 1 calc R U . . .
H57B H 0.636558 0.763323 -0.013026 0.062 Uiso 1 1 calc R U . . .
C26 C 0.58964(19) 0.9108(2) 0.4111(4) 0.0281(9) Uani 1 1 d . . . . .
H26 H 0.566732 0.879281 0.401070 0.034 Uiso 1 1 calc R U . . .
C53 C 0.89393(19) 0.60286(19) 0.3958(4) 0.0276(9) Uani 1 1 d . . . . .
H53 H 0.913965 0.634219 0.370666 0.033 Uiso 1 1 calc R U . . .
C63 C 0.5307(3) 0.8071(3) 0.8108(7) 0.0604(19) Uani 1 1 d . . . . .
H63A H 0.521829 0.794188 0.885722 0.072 Uiso 1 1 calc R U . . .
H63B H 0.532637 0.774487 0.761899 0.072 Uiso 1 1 calc R U . . .
C52 C 0.90538(19) 0.55097(19) 0.3523(4) 0.0286(10) Uani 1 1 d . . . . .
H52 H 0.932748 0.546819 0.297017 0.034 Uiso 1 1 calc R U . . .
C66 C 0.5737(4) 0.8897(3) 0.7807(9) 0.069(2) Uani 1 1 d D . . . .
H66A H 0.589006 0.895991 0.706451 0.083 Uiso 0.7 1 calc R U P A 1
H66B H 0.593251 0.914496 0.832322 0.083 Uiso 0.7 1 calc R U P A 1
H66C H 0.603812 0.902241 0.731617 0.083 Uiso 0.3 1 calc R U P B 2
H66D H 0.573433 0.913677 0.846449 0.083 Uiso 0.3 1 calc R U P B 2
C64 C 0.4868(4) 0.8460(5) 0.7715(11) 0.090(3) Uani 1 1 d D . . . .
H64A H 0.453464 0.844086 0.818586 0.108 Uiso 0.7 1 calc R U P C 1
H64B H 0.476184 0.837868 0.694817 0.108 Uiso 0.7 1 calc R U P C 1
H64C H 0.463160 0.858686 0.832849 0.108 Uiso 0.3 1 calc R U P D 2
H64D H 0.463240 0.828394 0.714986 0.108 Uiso 0.3 1 calc R U P D 2
O5 O 0.78248(13) 0.75470(13) 0.4017(3) 0.0228(6) Uani 1 1 d G . . . .
H5C H 0.772538 0.730000 0.353672 0.034 Uiso 1 1 d DG U . . .
H5D H 0.818413 0.755459 0.397605 0.034 Uiso 1 1 d DG U . . .
O4 O 0.67368(13) 0.76401(14) 0.4355(3) 0.0241(6) Uani 1 1 d G . . . .
H4A H 0.678509 0.777638 0.370270 0.036 Uiso 1 1 d DG U . . .
H4B H 0.638005 0.763725 0.444447 0.036 Uiso 1 1 d DG U . . .
C65 C 0.5153(7) 0.9026(7) 0.781(2) 0.129(9) Uani 0.7 1 d D . P E 1
H65A H 0.505609 0.926611 0.718023 0.155 Uiso 0.7 1 calc R U P E 1
H65B H 0.504633 0.921538 0.849704 0.155 Uiso 0.7 1 calc R U P E 1
C65A C 0.5202(7) 0.8935(9) 0.7238(17) 0.045(5) Uani 0.3 1 d D . P E 2
H65C H 0.524976 0.889024 0.643642 0.054 Uiso 0.3 1 calc R U P E 2
H65D H 0.502086 0.929459 0.738467 0.054 Uiso 0.3 1 calc R U P E 2
O11 O 0.8783(5) 0.7362(6) 0.8031(9) 0.074(3) Uani 0.5 1 d . . P . .
O10 O 0.9212(8) 0.6358(12) 0.8187(15) 0.374(16) 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 Cl1 2.7199(10) . ?
Tb1 O2 2.241(2) . ?
Tb1 O1 2.233(2) . ?
Tb1 O6 2.366(3) . ?
Tb1 O3 2.383(3) . ?
Tb1 O5 2.396(3) . ?
Tb1 O4 2.391(3) . ?
P1 O1 1.520(3) . ?
P1 C6 1.851(4) . ?
P1 C18 1.863(4) . ?
P1 C21 1.821(3) . ?
P2 O2 1.512(2) . ?
P2 C41 1.847(4) . ?
P2 C33 1.860(4) . ?
P2 C48 1.817(4) . ?
O8 C62 1.446(6) . ?
O8 C59 1.451(6) . ?
O7 C58 1.440(6) . ?
O7 C55 1.420(6) . ?
O6 H6A 0.8988 . ?
O6 H6B 0.8988 . ?
O3 H3A 0.8969 . ?
O3 H3B 0.8968 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C6 1.557(5) . ?
C9 C8 1.538(5) . ?
C6 C3 1.534(5) . ?
C6 C5 1.543(5) . ?
C4 H4 1.0000 . ?
C4 C1 1.538(6) . ?
C4 C5 1.536(5) . ?
C4 C7 1.528(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.539(5) . ?
C42 C43 1.535(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C43 1.539(6) . ?
C40 C39 1.530(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C2 1.534(6) . ?
C10 C8 1.524(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.537(6) . ?
C32 C33 1.550(5) . ?
O9 C63 1.421(8) . ?
O9 C66 1.378(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C16 1.527(5) . ?
C19 C18 1.551(5) . ?
C41 C38 1.550(5) . ?
C41 C44 1.543(5) . ?
C43 H43 1.0000 . ?
C43 C46 1.528(6) . ?
C2 H2 1.0000 . ?
C2 C1 1.530(5) . ?
C2 C3 1.533(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C39 H39 1.0000 . ?
C39 C38 1.534(5) . ?
C39 C47 1.528(5) . ?
C16 H16 1.0000 . ?
C16 C13 1.541(7) . ?
C16 C15 1.522(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C28 1.530(6) . ?
C31 C34 1.540(6) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(6) . ?
C45 C47 1.542(5) . ?
C45 C44 1.524(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.528(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(6) . ?
C33 C36 1.546(5) . ?
C33 C30 1.550(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.534(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.533(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.533(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.504(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.525(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.508(7) . ?
C49 C50 1.392(5) . ?
C49 C48 1.514(5) . ?
C49 C54 1.398(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.542(5) . ?
C20 C12 1.535(6) . ?
C14 H14 1.0000 . ?
C14 C17 1.538(5) . ?
C14 C15 1.526(6) . ?
C14 C11 1.533(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.520(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.531(5) . ?
C8 H8 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.552(5) . ?
C22 C23 1.400(5) . ?
C22 C21 1.506(5) . ?
C22 C27 1.388(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C35 H35 1.0000 . ?
C35 C37 1.535(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(6) . ?
C12 H12 1.0000 . ?
C12 C11 1.537(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C37 1.535(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C53 1.393(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.498(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.524(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.393(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.393(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C26 H26 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.389(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.494(12) . ?
C52 H52 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C65 1.443(17) . ?
C66 C65A 1.47(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C64 C65 1.537(19) . ?
C64 C65A 1.52(2) . ?
O5 H5C 0.8698 . ?
O5 H5D 0.8695 . ?
O4 H4A 0.8694 . ?
O4 H4B 0.8687 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 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
O2 Tb1 Cl1 88.23(9) . . ?
O2 Tb1 O6 87.94(10) . . ?
O2 Tb1 O3 97.03(10) . . ?
O2 Tb1 O5 89.24(11) . . ?
O2 Tb1 O4 88.26(11) . . ?
O1 Tb1 Cl1 92.76(8) . . ?
O1 Tb1 O2 177.15(10) . . ?
O1 Tb1 O6 89.67(11) . . ?
O1 Tb1 O3 85.82(10) . . ?
O1 Tb1 O5 88.52(11) . . ?
O1 Tb1 O4 92.52(11) . . ?
O6 Tb1 Cl1 77.29(9) . . ?
O6 Tb1 O3 150.56(11) . . ?
O6 Tb1 O5 71.16(11) . . ?
O6 Tb1 O4 138.81(11) . . ?
O3 Tb1 Cl1 73.90(8) . . ?
O3 Tb1 O5 137.61(11) . . ?
O3 Tb1 O4 70.53(11) . . ?
O5 Tb1 Cl1 148.41(8) . . ?
O4 Tb1 Cl1 143.52(8) . . ?
O4 Tb1 O5 67.80(11) . . ?
O1 P1 C6 109.03(17) . . ?
O1 P1 C18 108.77(17) . . ?
O1 P1 C21 110.10(15) . . ?
C6 P1 C18 113.96(15) . . ?
C21 P1 C6 109.43(17) . . ?
C21 P1 C18 105.48(17) . . ?
O2 P2 C41 108.00(17) . . ?
O2 P2 C33 108.90(17) . . ?
O2 P2 C48 110.84(16) . . ?
C41 P2 C33 114.61(17) . . ?
C48 P2 C41 109.82(17) . . ?
C48 P2 C33 104.66(16) . . ?
P2 O2 Tb1 172.0(2) . . ?
C62 O8 C59 108.3(4) . . ?
P1 O1 Tb1 171.44(18) . . ?
C55 O7 C58 107.8(4) . . ?
Tb1 O6 H6A 110.9 . . ?
Tb1 O6 H6B 111.0 . . ?
H6A O6 H6B 103.2 . . ?
Tb1 O3 H3A 110.8 . . ?
Tb1 O3 H3B 111.1 . . ?
H3A O3 H3B 103.3 . . ?
H9A C9 H9B 108.2 . . ?
C6 C9 H9A 109.8 . . ?
C6 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C6 109.4(3) . . ?
C9 C6 P1 107.0(2) . . ?
C3 C6 P1 112.2(2) . . ?
C3 C6 C9 109.0(3) . . ?
C3 C6 C5 110.7(3) . . ?
C5 C6 P1 110.0(2) . . ?
C5 C6 C9 107.7(3) . . ?
C1 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
C5 C4 C1 109.6(3) . . ?
C7 C4 H4 109.2 . . ?
C7 C4 C1 109.9(3) . . ?
C7 C4 C5 109.7(3) . . ?
H42A C42 H42B 108.2 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C43 C42 C41 109.9(3) . . ?
H40A C40 H40B 108.3 . . ?
C43 C40 H40A 109.9 . . ?
C43 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C39 C40 C43 109.1(3) . . ?
H10A C10 H10B 108.2 . . ?
C2 C10 H10A 109.7 . . ?
C2 C10 H10B 109.7 . . ?
C8 C10 H10A 109.7 . . ?
C8 C10 H10B 109.7 . . ?
C8 C10 C2 109.7(3) . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 C33 110.2(3) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C66 O9 C63 108.9(6) . . ?
H19A C19 H19B 108.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 C18 110.6(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C42 C41 P2 107.6(2) . . ?
C42 C41 C38 108.7(3) . . ?
C42 C41 C44 108.1(3) . . ?
C38 C41 P2 111.6(2) . . ?
C44 C41 P2 110.9(2) . . ?
C44 C41 C38 109.8(3) . . ?
C42 C43 C40 109.4(3) . . ?
C42 C43 H43 109.3 . . ?
C40 C43 H43 109.3 . . ?
C46 C43 C42 109.9(3) . . ?
C46 C43 C40 109.5(3) . . ?
C46 C43 H43 109.3 . . ?
C10 C2 H2 109.4 . . ?
C1 C2 C10 110.0(3) . . ?
C1 C2 H2 109.4 . . ?
C1 C2 C3 109.5(3) . . ?
C3 C2 C10 109.2(3) . . ?
C3 C2 H2 109.4 . . ?
C4 C1 H1A 109.8 . . ?
C4 C1 H1B 109.8 . . ?
C2 C1 C4 109.3(3) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C40 C39 H39 109.1 . . ?
C40 C39 C38 109.3(3) . . ?
C38 C39 H39 109.1 . . ?
C47 C39 C40 110.6(3) . . ?
C47 C39 H39 109.1 . . ?
C47 C39 C38 109.4(3) . . ?
C19 C16 H16 109.4 . . ?
C19 C16 C13 108.6(4) . . ?
C13 C16 H16 109.4 . . ?
C15 C16 C19 110.1(4) . . ?
C15 C16 H16 109.4 . . ?
C15 C16 C13 110.0(4) . . ?
C41 C38 H38A 109.8 . . ?
C41 C38 H38B 109.8 . . ?
C39 C38 C41 109.4(3) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C32 C31 H31 109.5 . . ?
C32 C31 C34 109.1(3) . . ?
C28 C31 C32 109.3(3) . . ?
C28 C31 H31 109.5 . . ?
C28 C31 C34 109.9(4) . . ?
C34 C31 H31 109.5 . . ?
C46 C45 H45 109.3 . . ?
C46 C45 C47 109.7(3) . . ?
C47 C45 H45 109.3 . . ?
C44 C45 H45 109.3 . . ?
C44 C45 C46 109.8(3) . . ?
C44 C45 C47 109.5(3) . . ?
C31 C28 H28A 109.7 . . ?
C31 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C31 109.7(3) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C43 C46 C45 109.1(3) . . ?
C43 C46 H46A 109.9 . . ?
C43 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C39 C47 C45 109.1(3) . . ?
C39 C47 H47A 109.9 . . ?
C39 C47 H47B 109.9 . . ?
C45 C47 H47A 109.9 . . ?
C45 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C6 C3 H3C 109.7 . . ?
C6 C3 H3D 109.7 . . ?
C2 C3 C6 109.6(3) . . ?
C2 C3 H3C 109.7 . . ?
C2 C3 H3D 109.7 . . ?
H3C C3 H3D 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 C6 109.3(3) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C4 C7 H7A 109.9 . . ?
C4 C7 H7B 109.9 . . ?
C4 C7 C8 109.1(3) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C32 C33 P2 108.7(2) . . ?
C36 C33 P2 108.6(2) . . ?
C36 C33 C32 108.4(3) . . ?
C36 C33 C30 109.5(3) . . ?
C30 C33 P2 113.4(2) . . ?
C30 C33 C32 108.1(3) . . ?
C31 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 C31 109.2(3) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C16 C13 H13A 109.8 . . ?
C16 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 C16 109.2(4) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C33 C36 H36A 109.7 . . ?
C33 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 C33 110.0(3) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
O8 C62 H62A 110.5 . . ?
O8 C62 H62B 110.5 . . ?
O8 C62 C61 106.2(4) . . ?
H62A C62 H62B 108.7 . . ?
C61 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
C62 C61 H61A 111.4 . . ?
C62 C61 H61B 111.4 . . ?
C62 C61 C60 101.7(4) . . ?
H61A C61 H61B 109.3 . . ?
C60 C61 H61A 111.4 . . ?
C60 C61 H61B 111.4 . . ?
C41 C44 H44A 109.7 . . ?
C41 C44 H44B 109.7 . . ?
C45 C44 C41 109.9(3) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O7 C58 H58A 110.2 . . ?
O7 C58 H58B 110.2 . . ?
O7 C58 C57 107.7(4) . . ?
H58A C58 H58B 108.5 . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.2 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 C54 118.7(4) . . ?
C54 C49 C48 120.7(3) . . ?
H20A C20 H20B 108.2 . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
C12 C20 H20A 109.7 . . ?
C12 C20 H20B 109.7 . . ?
C12 C20 C18 109.8(3) . . ?
C17 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
C15 C14 C17 109.7(3) . . ?
C15 C14 C11 110.1(4) . . ?
C11 C14 H14 109.2 . . ?
C11 C14 C17 109.4(3) . . ?
O8 C59 H59A 110.5 . . ?
O8 C59 H59B 110.5 . . ?
O8 C59 C60 106.2(4) . . ?
H59A C59 H59B 108.7 . . ?
C60 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C33 C30 H30A 109.7 . . ?
C33 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 C33 109.8(3) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C9 C8 H8 109.4 . . ?
C10 C8 C9 109.6(3) . . ?
C10 C8 C7 109.8(4) . . ?
C10 C8 H8 109.4 . . ?
C7 C8 C9 109.3(3) . . ?
C7 C8 H8 109.4 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
C14 C17 C18 109.6(3) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C23 C22 C21 120.3(3) . . ?
C27 C22 C23 118.9(4) . . ?
C27 C22 C21 120.6(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C16 C15 C14 109.4(3) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C19 C18 P1 108.3(3) . . ?
C19 C18 C17 108.1(3) . . ?
C20 C18 P1 113.6(3) . . ?
C20 C18 C19 108.3(3) . . ?
C20 C18 C17 109.3(3) . . ?
C17 C18 P1 109.0(3) . . ?
C34 C35 H35 109.4 . . ?
C34 C35 C37 109.8(4) . . ?
C36 C35 C34 109.3(3) . . ?
C36 C35 H35 109.4 . . ?
C36 C35 C37 109.6(3) . . ?
C37 C35 H35 109.4 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(4) . . ?
C51 C50 H50 119.5 . . ?
C13 C12 C20 109.9(3) . . ?
C13 C12 H12 109.3 . . ?
C13 C12 C11 109.6(4) . . ?
C20 C12 H12 109.3 . . ?
C20 C12 C11 109.3(3) . . ?
C11 C12 H12 109.3 . . ?
P2 C48 H48A 107.1 . . ?
P2 C48 H48B 107.1 . . ?
C49 C48 P2 121.1(3) . . ?
C49 C48 H48A 107.1 . . ?
C49 C48 H48B 107.1 . . ?
H48A C48 H48B 106.8 . . ?
C28 C29 C30 109.7(3) . . ?
C28 C29 H29 109.4 . . ?
C28 C29 C37 109.4(3) . . ?
C30 C29 H29 109.4 . . ?
C30 C29 C37 109.5(3) . . ?
C37 C29 H29 109.4 . . ?
C61 C60 H60A 111.6 . . ?
C61 C60 H60B 111.6 . . ?
C59 C60 C61 100.9(4) . . ?
C59 C60 H60A 111.6 . . ?
C59 C60 H60B 111.6 . . ?
H60A C60 H60B 109.4 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
O7 C55 H55A 110.8 . . ?
O7 C55 H55B 110.8 . . ?
O7 C55 C56 104.9(4) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
P1 C21 H21A 107.4 . . ?
P1 C21 H21B 107.4 . . ?
C22 C21 P1 119.7(2) . . ?
C22 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C55 C56 C57 102.4(4) . . ?
H56A C56 H56B 109.2 . . ?
C57 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
C14 C11 C12 109.4(3) . . ?
C14 C11 H11A 109.8 . . ?
C14 C11 H11B 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C22 C27 H27 119.3 . . ?
C22 C27 C26 121.3(4) . . ?
C26 C27 H27 119.3 . . ?
C35 C37 C29 109.7(3) . . ?
C35 C37 H37A 109.7 . . ?
C35 C37 H37B 109.7 . . ?
C29 C37 H37A 109.7 . . ?
C29 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C58 C57 C56 103.3(4) . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.1 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
O9 C63 H63A 109.9 . . ?
O9 C63 H63B 109.9 . . ?
O9 C63 C64 108.8(7) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.3(4) . . ?
C53 C52 H52 120.3 . . ?
O9 C66 H66A 109.5 . . ?
O9 C66 H66B 109.5 . . ?
O9 C66 H66C 110.0 . . ?
O9 C66 H66D 110.0 . . ?
O9 C66 C65 110.7(9) . . ?
O9 C66 C65A 108.6(10) . . ?
H66A C66 H66B 108.1 . . ?
H66C C66 H66D 108.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65A C66 H66C 110.0 . . ?
C65A C66 H66D 110.0 . . ?
C63 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
C63 C64 H64C 111.2 . . ?
C63 C64 H64D 111.2 . . ?
C63 C64 C65 102.5(9) . . ?
C63 C64 C65A 102.7(10) . . ?
H64A C64 H64B 109.2 . . ?
H64C C64 H64D 109.1 . . ?
C65 C64 H64A 111.3 . . ?
C65 C64 H64B 111.3 . . ?
C65A C64 H64C 111.2 . . ?
C65A C64 H64D 111.2 . . ?
Tb1 O5 H5C 122.4 . . ?
Tb1 O5 H5D 118.0 . . ?
H5C O5 H5D 104.6 . . ?
Tb1 O4 H4A 126.4 . . ?
Tb1 O4 H4B 125.5 . . ?
H4A O4 H4B 104.5 . . ?
C66 C65 C64 104.2(10) . . ?
C66 C65 H65A 110.9 . . ?
C66 C65 H65B 110.9 . . ?
C64 C65 H65A 110.9 . . ?
C64 C65 H65B 110.9 . . ?
H65A C65 H65B 108.9 . . ?
C66 C65A C64 103.8(12) . . ?
C66 C65A H65C 111.0 . . ?
C66 C65A H65D 111.0 . . ?
C64 C65A H65C 111.0 . . ?
C64 C65A H65D 111.0 . . ?
H65C C65A H65D 109.0 . . ?

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
P1 C6 C3 C2 -178.4(2) . . . . ?
P1 C6 C5 C4 177.4(2) . . . . ?
P2 C41 C38 C39 -178.4(2) . . . . ?
P2 C41 C44 C45 178.0(2) . . . . ?
P2 C33 C36 C35 -177.3(3) . . . . ?
P2 C33 C30 C29 -180.0(3) . . . . ?
O2 P2 C41 C42 43.8(3) . . . . ?
O2 P2 C41 C38 163.0(2) . . . . ?
O2 P2 C41 C44 -74.2(3) . . . . ?
O2 P2 C33 C32 -79.9(3) . . . . ?
O2 P2 C33 C36 37.9(3) . . . . ?
O2 P2 C33 C30 159.8(2) . . . . ?
O2 P2 C48 C49 -67.8(3) . . . . ?
O8 C62 C61 C60 34.1(5) . . . . ?
O8 C59 C60 C61 32.6(6) . . . . ?
O1 P1 C6 C9 44.0(3) . . . . ?
O1 P1 C6 C3 163.5(2) . . . . ?
O1 P1 C6 C5 -72.7(3) . . . . ?
O1 P1 C18 C19 -77.6(3) . . . . ?
O1 P1 C18 C20 162.0(3) . . . . ?
O1 P1 C18 C17 39.9(3) . . . . ?
O1 P1 C21 C22 -61.1(3) . . . . ?
O7 C58 C57 C56 10.7(7) . . . . ?
O7 C55 C56 C57 37.7(6) . . . . ?
C9 C6 C3 C2 -60.0(4) . . . . ?
C9 C6 C5 C4 61.1(4) . . . . ?
C6 P1 C18 C19 160.6(3) . . . . ?
C6 P1 C18 C20 40.2(3) . . . . ?
C6 P1 C18 C17 -82.0(3) . . . . ?
C6 P1 C21 C22 58.7(3) . . . . ?
C6 C9 C8 C10 -59.4(4) . . . . ?
C6 C9 C8 C7 60.9(4) . . . . ?
C4 C7 C8 C9 -60.1(4) . . . . ?
C4 C7 C8 C10 60.1(4) . . . . ?
C42 C41 C38 C39 -59.8(4) . . . . ?
C42 C41 C44 C45 60.3(4) . . . . ?
C42 C43 C46 C45 -59.3(4) . . . . ?
C40 C43 C46 C45 60.9(4) . . . . ?
C40 C39 C38 C41 61.1(4) . . . . ?
C40 C39 C47 C45 -58.9(4) . . . . ?
C10 C2 C1 C4 -58.8(4) . . . . ?
C10 C2 C3 C6 60.9(4) . . . . ?
C32 C31 C28 C29 -59.9(4) . . . . ?
C32 C31 C34 C35 60.6(4) . . . . ?
C32 C33 C36 C35 -59.4(4) . . . . ?
C32 C33 C30 C29 59.5(4) . . . . ?
O9 C63 C64 C65 -15.5(14) . . . . ?
O9 C63 C64 C65A 13.2(13) . . . . ?
O9 C66 C65 C64 -21(2) . . . . ?
O9 C66 C65A C64 27.5(16) . . . . ?
C19 C16 C13 C12 -60.6(5) . . . . ?
C19 C16 C15 C14 59.8(5) . . . . ?
C41 P2 C33 C32 159.0(2) . . . . ?
C41 P2 C33 C36 -83.2(3) . . . . ?
C41 P2 C33 C30 38.8(3) . . . . ?
C41 P2 C48 C49 51.5(3) . . . . ?
C41 C42 C43 C40 -60.1(4) . . . . ?
C41 C42 C43 C46 60.2(4) . . . . ?
C43 C42 C41 P2 -179.5(3) . . . . ?
C43 C42 C41 C38 59.4(4) . . . . ?
C43 C42 C41 C44 -59.7(4) . . . . ?
C43 C40 C39 C38 -61.2(4) . . . . ?
C43 C40 C39 C47 59.3(4) . . . . ?
C2 C10 C8 C9 60.4(4) . . . . ?
C2 C10 C8 C7 -59.7(4) . . . . ?
C1 C4 C5 C6 59.0(4) . . . . ?
C1 C4 C7 C8 -60.0(4) . . . . ?
C1 C2 C3 C6 -59.6(4) . . . . ?
C39 C40 C43 C42 60.6(4) . . . . ?
C39 C40 C43 C46 -60.0(4) . . . . ?
C16 C19 C18 P1 176.5(3) . . . . ?
C16 C19 C18 C20 -59.9(4) . . . . ?
C16 C19 C18 C17 58.5(4) . . . . ?
C16 C13 C12 C20 60.7(5) . . . . ?
C16 C13 C12 C11 -59.5(4) . . . . ?
C38 C41 C44 C45 -58.2(4) . . . . ?
C38 C39 C47 C45 61.6(4) . . . . ?
C31 C32 C33 P2 177.1(3) . . . . ?
C31 C32 C33 C36 59.2(4) . . . . ?
C31 C32 C33 C30 -59.5(4) . . . . ?
C31 C28 C29 C30 60.4(4) . . . . ?
C31 C28 C29 C37 -59.9(4) . . . . ?
C31 C34 C35 C36 -61.1(4) . . . . ?
C31 C34 C35 C37 59.2(4) . . . . ?
C28 C31 C34 C35 -59.3(4) . . . . ?
C28 C29 C37 C35 59.8(4) . . . . ?
C46 C45 C47 C39 59.3(4) . . . . ?
C46 C45 C44 C41 -61.0(4) . . . . ?
C47 C39 C38 C41 -60.2(4) . . . . ?
C47 C45 C46 C43 -60.6(4) . . . . ?
C47 C45 C44 C41 59.6(4) . . . . ?
C3 C6 C5 C4 -57.9(4) . . . . ?
C3 C2 C1 C4 61.2(4) . . . . ?
C5 C6 C3 C2 58.3(4) . . . . ?
C5 C4 C1 C2 -61.1(4) . . . . ?
C5 C4 C7 C8 60.5(4) . . . . ?
C7 C4 C1 C2 59.6(4) . . . . ?
C7 C4 C5 C6 -61.8(4) . . . . ?
C33 P2 C41 C42 165.3(2) . . . . ?
C33 P2 C41 C38 -75.4(3) . . . . ?
C33 P2 C41 C44 47.4(3) . . . . ?
C33 P2 C48 C49 175.0(3) . . . . ?
C33 C32 C31 C28 60.1(4) . . . . ?
C33 C32 C31 C34 -60.2(4) . . . . ?
C33 C36 C35 C34 61.0(4) . . . . ?
C33 C36 C35 C37 -59.4(4) . . . . ?
C33 C30 C29 C28 -60.5(4) . . . . ?
C33 C30 C29 C37 59.6(4) . . . . ?
C34 C31 C28 C29 59.9(4) . . . . ?
C34 C35 C37 C29 -59.7(4) . . . . ?
C13 C16 C15 C14 -59.8(4) . . . . ?
C13 C12 C11 C14 59.5(5) . . . . ?
C36 C33 C30 C29 -58.5(4) . . . . ?
C36 C35 C37 C29 60.4(4) . . . . ?
C62 O8 C59 C60 -12.1(6) . . . . ?
C62 C61 C60 C59 -39.9(6) . . . . ?
C44 C41 C38 C39 58.2(4) . . . . ?
C44 C45 C46 C43 59.8(4) . . . . ?
C44 C45 C47 C39 -61.3(4) . . . . ?
C58 O7 C55 C56 -32.0(6) . . . . ?
C49 C50 C51 C52 1.2(7) . . . . ?
C49 C54 C53 C52 1.5(7) . . . . ?
C20 C12 C11 C14 -61.0(5) . . . . ?
C14 C17 C18 P1 -176.5(3) . . . . ?
C14 C17 C18 C19 -59.0(4) . . . . ?
C14 C17 C18 C20 58.8(4) . . . . ?
C59 O8 C62 C61 -14.0(5) . . . . ?
C30 C33 C36 C35 58.4(4) . . . . ?
C30 C29 C37 C35 -60.5(4) . . . . ?
C8 C9 C6 P1 -179.3(3) . . . . ?
C8 C9 C6 C3 59.1(4) . . . . ?
C8 C9 C6 C5 -61.0(4) . . . . ?
C8 C10 C2 C1 59.2(4) . . . . ?
C8 C10 C2 C3 -60.9(4) . . . . ?
C17 C14 C15 C16 -60.6(4) . . . . ?
C17 C14 C11 C12 61.0(5) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C22 C27 C26 C25 0.7(7) . . . . ?
C23 C22 C21 P1 -113.9(4) . . . . ?
C23 C22 C27 C26 -0.4(6) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C15 C16 C13 C12 59.9(5) . . . . ?
C15 C14 C17 C18 60.9(4) . . . . ?
C15 C14 C11 C12 -59.6(5) . . . . ?
C18 P1 C6 C9 165.7(2) . . . . ?
C18 P1 C6 C3 -74.8(3) . . . . ?
C18 P1 C6 C5 49.0(3) . . . . ?
C18 P1 C21 C22 -178.3(3) . . . . ?
C18 C19 C16 C13 61.0(5) . . . . ?
C18 C19 C16 C15 -59.5(5) . . . . ?
C18 C20 C12 C13 -60.1(4) . . . . ?
C18 C20 C12 C11 60.2(4) . . . . ?
C50 C49 C48 P2 -117.5(4) . . . . ?
C50 C49 C54 C53 -0.8(6) . . . . ?
C50 C51 C52 C53 -0.5(7) . . . . ?
C12 C20 C18 P1 179.0(3) . . . . ?
C12 C20 C18 C19 58.6(4) . . . . ?
C12 C20 C18 C17 -59.0(4) . . . . ?
C48 P2 C41 C42 -77.2(3) . . . . ?
C48 P2 C41 C38 42.0(3) . . . . ?
C48 P2 C41 C44 164.8(2) . . . . ?
C48 P2 C33 C32 38.7(3) . . . . ?
C48 P2 C33 C36 156.4(3) . . . . ?
C48 P2 C33 C30 -81.6(3) . . . . ?
C48 C49 C50 C51 -175.2(4) . . . . ?
C48 C49 C54 C53 173.9(4) . . . . ?
C54 C49 C50 C51 -0.5(6) . . . . ?
C54 C49 C48 P2 67.8(5) . . . . ?
C54 C53 C52 C51 -0.8(8) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C55 O7 C58 C57 13.0(6) . . . . ?
C55 C56 C57 C58 -28.8(6) . . . . ?
C21 P1 C6 C9 -76.5(3) . . . . ?
C21 P1 C6 C3 43.0(3) . . . . ?
C21 P1 C6 C5 166.8(2) . . . . ?
C21 P1 C18 C19 40.5(3) . . . . ?
C21 P1 C18 C20 -79.9(3) . . . . ?
C21 P1 C18 C17 157.9(3) . . . . ?
C21 C22 C23 C24 -175.3(4) . . . . ?
C21 C22 C27 C26 174.5(4) . . . . ?
C11 C14 C17 C18 -59.9(4) . . . . ?
C11 C14 C15 C16 59.8(4) . . . . ?
C27 C22 C23 C24 -0.5(6) . . . . ?
C27 C22 C21 P1 71.3(4) . . . . ?
C63 O9 C66 C65 11.6(15) . . . . ?
C63 O9 C66 C65A -19.6(12) . . . . ?
C63 C64 C65 C66 21.4(19) . . . . ?
C63 C64 C65A C66 -23.8(16) . . . . ?
C66 O9 C63 C64 3.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.954(7)
2 0.046(7)

