# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_yn277a
_database_code_depnum_ccdc_archive 'CCDC 2501504'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;

_audit_update_record             
;
2025-11-09 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H41 N4 O3 P'
_chemical_formula_sum            'C24 H41 N4 O3 P'
_chemical_formula_weight         464.58
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7016(3)
_cell_length_b                   10.0092(3)
_cell_length_c                   19.0510(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.0770(10)
_cell_angle_gamma                90
_cell_volume                     2602.44(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.19
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            113365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         3.818
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4485
_reflns_number_total             5140
_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       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'Bruker Saint (Bruker AXS, 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00203(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.041
_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)+(0.0324P)²+1.8766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C15(H15A,H15B), C6(H6A,H6B), C13(H13A,H13B)
2.c Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C21(H21), C23(H23), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.72467(2) 0.24387(4) 0.20864(2) 0.01305(10) Uani 1 1 d . . . . .
O3 O 0.72307(8) 0.39059(10) 0.21837(5) 0.0205(2) Uani 1 1 d . . . . .
O1 O 1.00845(8) 0.24314(11) 0.52767(5) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.30723(8) 0.07737(14) 0.35545(6) 0.0318(3) Uani 1 1 d . . . . .
N4 N 0.61854(9) 0.16682(13) 0.19281(6) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.77321(9) 0.16839(13) 0.27846(6) 0.0153(3) Uani 1 1 d . . . . .
N1 N 0.95383(9) 0.22398(12) 0.46977(6) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.37866(9) 0.09458(14) 0.31646(6) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.78690(10) 0.19988(15) 0.13243(7) 0.0155(3) Uani 1 1 d . . . . .
C20 C 0.77125(11) 0.27546(16) 0.07097(8) 0.0201(3) Uani 1 1 d . . . . .
H20 H 0.7290 0.3508 0.0700 0.024 Uiso 1 1 calc R U . . .
C14 C 0.54773(10) 0.16970(15) 0.24722(7) 0.0159(3) Uani 1 1 d . . . . .
H14 H 0.5682 0.2397 0.2830 0.019 Uiso 1 1 calc R U . . .
C4 C 0.79090(10) 0.22989(15) 0.40262(7) 0.0166(3) Uani 1 1 d . . . . .
H4A H 0.7721 0.1372 0.4136 0.020 Uiso 1 1 calc R U . . .
H4B H 0.7300 0.2833 0.3956 0.020 Uiso 1 1 calc R U . . .
C5 C 0.83993(10) 0.22884(14) 0.33404(7) 0.0146(3) Uani 1 1 d . . . . .
H5 H 0.8562 0.3222 0.3206 0.018 Uiso 1 1 calc R U . . .
C15 C 0.54363(10) 0.03481(15) 0.28373(7) 0.0173(3) Uani 1 1 d . . . . .
H15A H 0.6103 0.0109 0.3040 0.021 Uiso 1 1 calc R U . . .
H15B H 0.5225 -0.0338 0.2482 0.021 Uiso 1 1 calc R U . . .
C24 C 0.84986(11) 0.09027(16) 0.13373(8) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.8611 0.0381 0.1753 0.026 Uiso 1 1 calc R U . . .
C16 C 0.47403(10) 0.03184(16) 0.34243(8) 0.0198(3) Uani 1 1 d . . . . .
C21 C 0.81686(11) 0.24153(18) 0.01115(8) 0.0259(4) Uani 1 1 d . . . . .
H21 H 0.8050 0.2925 -0.0308 0.031 Uiso 1 1 calc R U . . .
C6 C 0.93347(10) 0.14614(15) 0.34532(7) 0.0168(3) Uani 1 1 d . . . . .
H6A H 0.9667 0.1477 0.3013 0.020 Uiso 1 1 calc R U . . .
H6B H 0.9151 0.0523 0.3541 0.020 Uiso 1 1 calc R U . . .
C7 C 1.00669(10) 0.19219(15) 0.40613(7) 0.0169(3) Uani 1 1 d . . . . .
C23 C 0.89617(12) 0.05762(18) 0.07400(9) 0.0288(4) Uani 1 1 d . . . . .
H23 H 0.9393 -0.0167 0.0749 0.035 Uiso 1 1 calc R U . . .
C17 C 0.45384(12) -0.11323(18) 0.36161(9) 0.0283(4) Uani 1 1 d . . . . .
H17A H 0.5154 -0.1567 0.3788 0.042 Uiso 1 1 calc R U . . .
H17B H 0.4083 -0.1155 0.3985 0.042 Uiso 1 1 calc R U . . .
H17C H 0.4248 -0.1605 0.3198 0.042 Uiso 1 1 calc R U . . .
C12 C 0.26650(12) 0.1992(2) 0.22631(9) 0.0361(5) Uani 1 1 d . . . . .
H12A H 0.2572 0.2736 0.1929 0.054 Uiso 1 1 calc R U . . .
H12B H 0.2612 0.1144 0.2005 0.054 Uiso 1 1 calc R U . . .
H12C H 0.2161 0.2030 0.2597 0.054 Uiso 1 1 calc R U . . .
C1 C 0.85411(11) 0.28638(15) 0.46604(7) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.87958(12) 0.13317(19) 0.01314(9) 0.0298(4) Uani 1 1 d . . . . .
H22 H 0.9115 0.1103 -0.0275 0.036 Uiso 1 1 calc R U . . .
C2 C 0.86489(12) 0.43799(16) 0.46131(8) 0.0250(3) Uani 1 1 d . . . . .
H2A H 0.8000 0.4797 0.4589 0.038 Uiso 1 1 calc R U . . .
H2B H 0.9046 0.4707 0.5031 0.038 Uiso 1 1 calc R U . . .
H2C H 0.8970 0.4609 0.4189 0.038 Uiso 1 1 calc R U . . .
C9 C 1.07779(11) 0.07798(16) 0.42539(8) 0.0225(3) Uani 1 1 d . . . . .
H9A H 1.1133 0.0554 0.3845 0.034 Uiso 1 1 calc R U . . .
H9B H 1.1246 0.1055 0.4646 0.034 Uiso 1 1 calc R U . . .
H9C H 1.0412 -0.0003 0.4394 0.034 Uiso 1 1 calc R U . . .
C10 C 0.36789(11) 0.20959(17) 0.26645(8) 0.0233(3) Uani 1 1 d . . . . .
C13 C 0.44598(10) 0.20222(16) 0.21364(8) 0.0194(3) Uani 1 1 d . . . . .
H13A H 0.4264 0.1332 0.1779 0.023 Uiso 1 1 calc R U . . .
H13B H 0.4482 0.2890 0.1889 0.023 Uiso 1 1 calc R U . . .
C18 C 0.51794(11) 0.10509(18) 0.40868(8) 0.0248(4) Uani 1 1 d . . . . .
H18A H 0.5805 0.0635 0.4255 0.037 Uiso 1 1 calc R U . . .
H18B H 0.5289 0.1991 0.3973 0.037 Uiso 1 1 calc R U . . .
H18C H 0.4725 0.0994 0.4455 0.037 Uiso 1 1 calc R U . . .
C8 C 1.06450(11) 0.31588(16) 0.38639(8) 0.0234(3) Uani 1 1 d . . . . .
H8A H 1.0993 0.2961 0.3448 0.035 Uiso 1 1 calc R U . . .
H8B H 1.0192 0.3904 0.3758 0.035 Uiso 1 1 calc R U . . .
H8C H 1.1119 0.3401 0.4259 0.035 Uiso 1 1 calc R U . . .
C3 C 0.80698(12) 0.25018(19) 0.53322(8) 0.0266(4) Uani 1 1 d . . . . .
H3A H 0.7415 0.2902 0.5318 0.040 Uiso 1 1 calc R U . . .
H3B H 0.8016 0.1528 0.5367 0.040 Uiso 1 1 calc R U . . .
H3C H 0.8476 0.2843 0.5743 0.040 Uiso 1 1 calc R U . . .
C11 C 0.37570(14) 0.34047(19) 0.30801(9) 0.0348(4) Uani 1 1 d . . . . .
H11A H 0.3687 0.4161 0.2753 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3237 0.3440 0.3402 0.052 Uiso 1 1 calc R U . . .
H11C H 0.4397 0.3451 0.3353 0.052 Uiso 1 1 calc R U . . .
H2 H 0.7692(12) 0.0846(19) 0.2787(9) 0.019(4) Uiso 1 1 d . . . . .
H4 H 0.5940(13) 0.1741(18) 0.1510(10) 0.024(5) Uiso 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
P1 O3 1.4806(11) . ?
P1 N4 1.6501(12) . ?
P1 N2 1.6204(12) . ?
P1 C19 1.8022(14) . ?
O1 N1 1.2914(15) . ?
O2 N3 1.2914(16) . ?
N4 C14 1.4815(17) . ?
N4 H4 0.840(19) . ?
N2 C5 1.4668(17) . ?
N2 H2 0.840(19) . ?
N1 C7 1.5004(18) . ?
N1 C1 1.4982(18) . ?
N3 C16 1.4940(19) . ?
N3 C10 1.493(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.395(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.522(2) . ?
C14 C13 1.5169(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5210(19) . ?
C4 C1 1.5312(19) . ?
C5 H5 1.0000 . ?
C5 C6 1.5249(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5328(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(2) . ?
C16 C17 1.529(2) . ?
C16 C18 1.536(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5348(19) . ?
C7 C9 1.526(2) . ?
C7 C8 1.534(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.529(2) . ?
C1 C2 1.528(2) . ?
C1 C3 1.527(2) . ?
C22 H22 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.534(2) . ?
C10 C11 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O3 P1 N4 117.64(6) . . ?
O3 P1 N2 111.67(6) . . ?
O3 P1 C19 110.88(7) . . ?
N4 P1 C19 102.16(6) . . ?
N2 P1 N4 102.90(6) . . ?
N2 P1 C19 111.00(7) . . ?
P1 N4 H4 113.9(12) . . ?
C14 N4 P1 118.95(9) . . ?
C14 N4 H4 115.5(12) . . ?
P1 N2 H2 116.6(11) . . ?
C5 N2 P1 125.77(10) . . ?
C5 N2 H2 116.4(11) . . ?
O1 N1 C7 115.91(11) . . ?
O1 N1 C1 115.83(11) . . ?
C1 N1 C7 123.61(11) . . ?
O2 N3 C16 116.02(12) . . ?
O2 N3 C10 115.64(12) . . ?
C10 N3 C16 124.71(12) . . ?
C20 C19 P1 119.70(11) . . ?
C24 C19 P1 120.93(11) . . ?
C24 C19 C20 119.37(14) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.61(15) . . ?
C21 C20 H20 119.7 . . ?
N4 C14 H14 109.2 . . ?
N4 C14 C15 110.82(11) . . ?
N4 C14 C13 110.09(11) . . ?
C15 C14 H14 109.2 . . ?
C13 C14 H14 109.2 . . ?
C13 C14 C15 108.26(12) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C5 C4 C1 114.73(12) . . ?
C1 C4 H4A 108.6 . . ?
C1 C4 H4B 108.6 . . ?
N2 C5 C4 109.17(11) . . ?
N2 C5 H5 109.9 . . ?
N2 C5 C6 109.88(11) . . ?
C4 C5 H5 109.9 . . ?
C4 C5 C6 108.20(11) . . ?
C6 C5 H5 109.9 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.65(12) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.80(14) . . ?
C23 C24 H24 120.1 . . ?
N3 C16 C15 109.43(12) . . ?
N3 C16 C17 107.88(12) . . ?
N3 C16 C18 109.82(13) . . ?
C15 C16 C18 111.50(12) . . ?
C17 C16 C15 109.28(13) . . ?
C17 C16 C18 108.85(13) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.54(15) . . ?
C22 C21 H21 120.2 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C5 C6 C7 115.37(12) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
N1 C7 C6 110.09(11) . . ?
N1 C7 C9 107.95(12) . . ?
N1 C7 C8 108.88(12) . . ?
C9 C7 C6 108.50(12) . . ?
C9 C7 C8 109.33(12) . . ?
C8 C7 C6 111.99(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.24(16) . . ?
C22 C23 H23 119.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
N1 C1 C4 109.46(11) . . ?
N1 C1 C2 108.92(12) . . ?
N1 C1 C3 108.23(12) . . ?
C2 C1 C4 111.78(12) . . ?
C3 C1 C4 108.79(12) . . ?
C3 C1 C2 109.59(13) . . ?
C21 C22 C23 120.43(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C12 107.51(14) . . ?
N3 C10 C13 110.25(12) . . ?
N3 C10 C11 109.36(13) . . ?
C12 C10 C13 108.93(12) . . ?
C12 C10 C11 109.62(14) . . ?
C11 C10 C13 111.09(14) . . ?
C14 C13 C10 113.71(12) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C10 C13 H13A 108.8 . . ?
C10 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.840(19) 1.945(19) 2.7815(16) 173.1(16) 2_645

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 N4 C14 C15 -106.08(12) . . . . ?
P1 N4 C14 C13 134.18(11) . . . . ?
P1 N2 C5 C4 115.46(12) . . . . ?
P1 N2 C5 C6 -126.02(12) . . . . ?
P1 C19 C20 C21 -178.61(12) . . . . ?
P1 C19 C24 C23 179.33(12) . . . . ?
O3 P1 N4 C14 -63.21(12) . . . . ?
O3 P1 N2 C5 -21.80(14) . . . . ?
O3 P1 C19 C20 -41.01(13) . . . . ?
O3 P1 C19 C24 139.66(12) . . . . ?
O1 N1 C7 C6 169.29(12) . . . . ?
O1 N1 C7 C9 51.01(16) . . . . ?
O1 N1 C7 C8 -67.58(15) . . . . ?
O1 N1 C1 C4 -167.43(12) . . . . ?
O1 N1 C1 C2 70.08(15) . . . . ?
O1 N1 C1 C3 -49.00(17) . . . . ?
O2 N3 C16 C15 167.79(13) . . . . ?
O2 N3 C16 C17 48.99(17) . . . . ?
O2 N3 C16 C18 -69.51(17) . . . . ?
O2 N3 C10 C12 -49.97(17) . . . . ?
O2 N3 C10 C13 -168.60(13) . . . . ?
O2 N3 C10 C11 68.98(17) . . . . ?
N4 P1 N2 C5 -148.89(11) . . . . ?
N4 P1 C19 C20 85.15(13) . . . . ?
N4 P1 C19 C24 -94.18(13) . . . . ?
N4 C14 C15 C16 178.18(11) . . . . ?
N4 C14 C13 C10 -179.06(13) . . . . ?
N2 P1 N4 C14 59.98(12) . . . . ?
N2 P1 C19 C20 -165.75(11) . . . . ?
N2 P1 C19 C24 14.92(14) . . . . ?
N2 C5 C6 C7 -175.49(12) . . . . ?
N3 C10 C13 C14 -44.85(18) . . . . ?
C19 P1 N4 C14 175.16(11) . . . . ?
C19 P1 N2 C5 102.49(12) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C19 C24 C23 C22 -0.3(3) . . . . ?
C20 C19 C24 C23 0.0(2) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C14 C15 C16 N3 46.83(16) . . . . ?
C14 C15 C16 C17 164.75(12) . . . . ?
C14 C15 C16 C18 -74.86(16) . . . . ?
C4 C5 C6 C7 -56.38(16) . . . . ?
C5 C4 C1 N1 -48.11(16) . . . . ?
C5 C4 C1 C2 72.66(16) . . . . ?
C5 C4 C1 C3 -166.19(13) . . . . ?
C5 C6 C7 N1 44.21(17) . . . . ?
C5 C6 C7 C9 162.14(12) . . . . ?
C5 C6 C7 C8 -77.08(16) . . . . ?
C15 C14 C13 C10 59.66(17) . . . . ?
C24 C19 C20 C21 0.7(2) . . . . ?
C24 C23 C22 C21 -0.1(3) . . . . ?
C16 N3 C10 C12 152.47(14) . . . . ?
C16 N3 C10 C13 33.8(2) . . . . ?
C16 N3 C10 C11 -88.58(17) . . . . ?
C7 N1 C1 C4 37.78(18) . . . . ?
C7 N1 C1 C2 -84.70(16) . . . . ?
C7 N1 C1 C3 156.21(13) . . . . ?
C12 C10 C13 C14 -162.61(15) . . . . ?
C1 N1 C7 C6 -35.95(18) . . . . ?
C1 N1 C7 C9 -154.22(13) . . . . ?
C1 N1 C7 C8 87.19(16) . . . . ?
C1 C4 C5 N2 178.04(12) . . . . ?
C1 C4 C5 C6 58.48(16) . . . . ?
C10 N3 C16 C15 -34.73(19) . . . . ?
C10 N3 C16 C17 -153.52(14) . . . . ?
C10 N3 C16 C18 87.98(17) . . . . ?
C13 C14 C15 C16 -61.00(15) . . . . ?
C11 C10 C13 C14 76.54(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_yn753_2b_0m
_database_code_depnum_ccdc_archive 'CCDC 2501508'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H85 F18 N8 O12 P2 Tb'
_chemical_formula_sum            'C63 H85 F18 N8 O12 P2 Tb'
_chemical_formula_weight         1709.24
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2774(3)
_cell_length_b                   31.7772(6)
_cell_length_c                   20.0260(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2292(11)
_cell_angle_gamma                90
_cell_volume                     7780.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      64.25
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.4857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.6454.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54954
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        64.564
_diffrn_reflns_theta_max         64.564
_diffrn_reflns_theta_min         2.781
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10902
_reflns_number_total             12794
_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       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'Bruker Saint (Bruker AXS, 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.000187(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         12794
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+10.3036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-H4
 0.87 with sigma of 0.02
 N7-H7
 0.87 with sigma of 0.02
 N8-H8
 0.87 with sigma of 0.02
 N3-H3
 0.87 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.02
 O4A-N5A \\sim O4B-N5B
 with sigma of 0.02
 C31-N5A \\sim C31-N5B \\sim C25-N5A \\sim C25-N5B
 with sigma of 0.02
 F10A-F11A \\sim F10A-F12A \\sim F11A-F12A
 with sigma of 0.02
 F10B-F11B \\sim F10B-F12B \\sim F11B-F12B
 with sigma of 0.02
 C58-F10A \\sim C58-F11A \\sim C58-F12A \\sim C58-F10B \\sim C58-F11B \\sim
C58-F12B
 with sigma of 0.01
 C63-F13B \\sim C63-F14B \\sim C63-F15B \\sim C63-F13A \\sim C63-F14A \\sim
C63-F15A
 with sigma of 0.01
 F13A-F14A \\sim F13A-F15A \\sim F14A-F15A
 with sigma of 0.02
 F13B-F14B \\sim F13B-F15B \\sim F14B-F15B
 with sigma of 0.02
 F16A-F17A \\sim F16A-F18A \\sim F17A-F18A
 with sigma of 0.02
 F16B-F17B \\sim F16B-F18B \\sim F17B-F18B
 with sigma of 0.02
 C59-F16A \\sim C59-F17A \\sim C59-F18A \\sim C59-F16B \\sim C59-F17B \\sim
C59-F18B
 with sigma of 0.01
 F4B-F5B \\sim F4B-F6B \\sim F5B-F6B
 with sigma of 0.02
 C49-F4A \\sim C49-F5A \\sim C49-F6A \\sim C49-F4B \\sim C49-F5B \\sim C49-F6B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C58 \\sim F10A \\sim F11A \\sim F12A \\sim F10B \\sim F11B \\sim F12B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C59 \\sim F16B \\sim F16A \\sim F17A \\sim F17B \\sim F18A \\sim F18B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C49 \\sim F5B \\sim F5A \\sim F4B \\sim F6A \\sim F6B \\sim F4A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C63 \\sim F13B \\sim F13A \\sim F15B \\sim F15A \\sim F14B \\sim F14A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O4A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(N5B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4A) = Uanis(O4B)
Uanis(N5A) = Uanis(N5B)
Uanis(F10A) = Uanis(F10B)
Uanis(F11A) = Uanis(F11B)
Uanis(F12A) = Uanis(F12B)
Uanis(F13A) = Uanis(F13B)
Uanis(F14A) = Uanis(F14B)
Uanis(F15A) = Uanis(F15B)
Uanis(F4A) = Uanis(F4B)
Uanis(F5A) = Uanis(F5B)
Uanis(F6A) = Uanis(F6B)
Uanis(F16A) = Uanis(F16B)
Uanis(F17A) = Uanis(F17B)
Uanis(F18A) = Uanis(F18B)
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(2)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(3)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(4)
 Sof(N5B)=Sof(O4B)=1-FVAR(5)
 Sof(N5A)=Sof(O4A)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C5(H5), C29(H29), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C37(H37A,H37B), C39(H39A,H39B), C6(H6A,H6B),
 C4(H4A,H4B), C28(H28A,H28B), C30(H30A,H30B)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C56(H56), C22(H22), C23(H23), C46(H46), C20(H20), C43(H43),
 C47(H47), C24(H24), C51(H51), C44(H44), C61(H61), C45(H45)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C9(H9A,H9B,
 H9C), C2(H2A,H2B,H2C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C3(H3A,H3B,H3C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.28829(2) 0.38518(2) 0.37717(2) 0.02012(7) Uani 1 1 d . . . . .
P2 P 0.32061(7) 0.33658(2) 0.54720(4) 0.02138(18) Uani 1 1 d . . . . .
P1 P 0.33449(6) 0.39958(2) 0.19753(4) 0.01937(18) Uani 1 1 d . . . . .
F2 F 0.17859(16) 0.23865(6) 0.32326(10) 0.0372(5) Uani 1 1 d . . . . .
O9 O 0.10549(17) 0.36937(7) 0.39465(12) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.32143(16) 0.38529(6) 0.26733(10) 0.0205(5) Uani 1 1 d . . . . .
O5 O -0.0723(2) 0.18161(7) 0.55516(12) 0.0343(6) Uani 1 1 d . . . . .
F8 F -0.10203(17) 0.33511(7) 0.40141(15) 0.0654(8) Uani 1 1 d . . . . .
C49 C 0.6304(3) 0.31850(11) 0.37483(17) 0.0373(9) Uani 1 1 d D U . . .
O10 O 0.16876(19) 0.43871(7) 0.32235(11) 0.0309(6) Uani 1 1 d . . . . .
F3 F 0.3022(2) 0.23321(8) 0.25571(11) 0.0635(8) Uani 1 1 d . . . . .
F1 F 0.3291(2) 0.20937(7) 0.35604(15) 0.0673(8) Uani 1 1 d . . . . .
F4A F 0.6679(2) 0.28077(9) 0.35744(17) 0.0685(10) Uani 0.903(3) 1 d D U P A 1
O7 O 0.26592(17) 0.31290(6) 0.34498(10) 0.0220(5) Uani 1 1 d . . . . .
O2 O -0.1085(2) 0.28624(8) 0.09773(14) 0.0460(7) Uani 1 1 d . . . . .
O11 O 0.40314(19) 0.44485(7) 0.37559(12) 0.0312(6) Uani 1 1 d . . . . .
O12 O 0.24315(19) 0.43395(7) 0.46388(11) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.46887(17) 0.35766(7) 0.37839(11) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.2109(2) 0.53278(9) 0.02832(14) 0.0362(8) Uani 1 1 d . . . . .
F13A F 0.186(2) 0.4671(6) 0.5741(8) 0.070(2) Uani 0.203(19) 1 d D U P B 1
O1 O 0.1948(2) 0.56053(8) -0.01849(13) 0.0491(7) Uani 1 1 d . . . . .
F5A F 0.67377(19) 0.34582(11) 0.33663(17) 0.0724(11) Uani 0.903(3) 1 d D U P A
1
N6 N 0.0114(2) 0.20617(8) 0.55706(13) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.2618(2) 0.44263(8) 0.18485(13) 0.0223(6) Uani 1 1 d D . . . .
F10A F -0.0701(12) 0.489(2) 0.302(3) 0.0872(13) Uani 0.052(7) 1 d D U P C 1
F14A F 0.0914(10) 0.5072(7) 0.4981(12) 0.0487(11) Uani 0.203(19) 1 d D U P B 1
F7 F -0.0269(2) 0.35757(8) 0.49517(14) 0.0678(8) Uani 1 1 d . . . . .
F11A F 0.047(5) 0.500(2) 0.2309(9) 0.0686(10) Uani 0.052(7) 1 d D U P C 1
F9 F -0.15293(18) 0.39400(7) 0.44204(15) 0.0645(8) Uani 1 1 d . . . . .
F12A F 0.077(5) 0.5230(10) 0.331(2) 0.0700(11) Uani 0.052(7) 1 d D U P C 1
C14 C 0.1756(3) 0.35530(10) 0.12537(16) 0.0226(7) Uani 1 1 d . . . . .
H14 H 0.1315 0.3811 0.1135 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1308(3) 0.33435(12) 0.18546(18) 0.0347(9) Uani 1 1 d . . . . .
H15A H 0.1439 0.3530 0.2249 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1712 0.3078 0.1956 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6551(3) 0.42700(12) 0.2334(2) 0.0394(9) Uani 1 1 d . . . . .
H21 H 0.7037 0.4336 0.2716 0.047 Uiso 1 1 calc R U . . .
C56 C -0.0010(3) 0.43058(10) 0.36951(18) 0.0320(8) Uani 1 1 d . . . . .
H56 H -0.0679 0.4442 0.3765 0.038 Uiso 1 1 calc R U . . .
C55 C 0.0213(3) 0.39113(10) 0.39715(18) 0.0289(8) Uani 1 1 d . . . . .
C40 C 0.0288(3) 0.23399(10) 0.61696(16) 0.0285(8) Uani 1 1 d . . . . .
N2 N -0.0136(2) 0.30343(9) 0.10802(15) 0.0331(7) Uani 1 1 d . . . . .
C54 C -0.0663(3) 0.36974(12) 0.4352(3) 0.0462(11) Uani 1 1 d . . . . .
C13 C 0.1616(3) 0.32513(12) 0.06745(18) 0.0362(9) Uani 1 1 d . . . . .
H13A H 0.2042 0.2993 0.0794 0.043 Uiso 1 1 calc R U . . .
H13B H 0.1925 0.3380 0.0283 0.043 Uiso 1 1 calc R U . . .
N4 N 0.2910(2) 0.36738(8) 0.13780(13) 0.0230(6) Uani 1 1 d D . . . .
H4 H 0.337(2) 0.3506(9) 0.1237(17) 0.030(10) Uiso 1 1 d D . . . .
C37 C 0.1645(3) 0.23769(10) 0.50109(16) 0.0275(8) Uani 1 1 d . . . . .
H37A H 0.2222 0.2166 0.5135 0.033 Uiso 1 1 calc R U . . .
H37B H 0.1803 0.2502 0.4578 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2852(3) 0.24121(10) 0.31913(17) 0.0310(8) Uani 1 1 d . . . . .
C18 C -0.0222(3) 0.29401(14) 0.2288(2) 0.0536(11) Uani 1 1 d . . . . .
H18A H -0.1013 0.2891 0.2239 0.080 Uiso 1 1 calc R U . . .
H18B H -0.0010 0.3061 0.2731 0.080 Uiso 1 1 calc R U . . .
H18C H 0.0162 0.2673 0.2243 0.080 Uiso 1 1 calc R U . . .
F15A F 0.2486(19) 0.5265(6) 0.5450(13) 0.0712(15) Uani 0.203(19) 1 d D U P B 1
C35 C -0.0304(3) 0.24051(12) 0.44789(18) 0.0381(9) Uani 1 1 d . . . . .
H35A H -0.0382 0.2683 0.4682 0.057 Uiso 1 1 calc R U . . .
H35B H -0.1008 0.2258 0.4452 0.057 Uiso 1 1 calc R U . . .
H35C H -0.0069 0.2438 0.4027 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1429(3) 0.25282(10) 0.61983(16) 0.0266(8) Uani 1 1 d . . . . .
H39A H 0.1968 0.2305 0.6333 0.032 Uiso 1 1 calc R U . . .
H39B H 0.1494 0.2748 0.6550 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2038(3) 0.45940(11) 0.06564(16) 0.0325(8) Uani 1 1 d . . . . .
H6A H 0.1259 0.4599 0.0748 0.039 Uiso 1 1 calc R U . . .
H6B H 0.2222 0.4302 0.0537 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0083(3) 0.32466(11) 0.17409(19) 0.0363(9) Uani 1 1 d . . . . .
C62 C 0.2603(3) 0.47208(11) 0.47288(17) 0.0332(8) Uani 1 1 d . . . . .
F10B F -0.0491(3) 0.50930(12) 0.31842(19) 0.0872(13) Uani 0.948(7) 1 d D U P C
2
N5A N 0.184(2) 0.3995(13) 0.7851(16) 0.054(3) Uani 0.28(4) 1 d D U P D 1
C36 C 0.0716(3) 0.17228(11) 0.45826(19) 0.0415(10) Uani 1 1 d . . . . .
H36A H 0.1033 0.1764 0.4156 0.062 Uiso 1 1 calc R U . . .
H36B H 0.0009 0.1580 0.4501 0.062 Uiso 1 1 calc R U . . .
H36C H 0.1211 0.1551 0.4881 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6929(3) 0.42668(11) 0.1702(2) 0.0379(9) Uani 1 1 d . . . . .
H22 H 0.7670 0.4334 0.1650 0.045 Uiso 1 1 calc R U . . .
C59 C 0.4777(3) 0.51255(11) 0.3661(2) 0.0536(12) Uani 1 1 d D U . . .
C23 C 0.6225(3) 0.41662(11) 0.1153(2) 0.0359(9) Uani 1 1 d . . . . .
H23 H 0.6491 0.4156 0.0722 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2414(3) 0.51571(10) 0.14874(18) 0.0321(8) Uani 1 1 d . . . . .
H4A H 0.2855 0.5239 0.1906 0.039 Uiso 1 1 calc R U . . .
H4B H 0.1636 0.5155 0.1580 0.039 Uiso 1 1 calc R U . . .
F6A F 0.67058(19) 0.32360(10) 0.43737(12) 0.0541(8) Uani 0.903(3) 1 d D U P A 1
C5 C 0.2738(3) 0.47188(9) 0.12902(16) 0.0251(7) Uani 1 1 d . . . . .
H5 H 0.3522 0.4723 0.1193 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6432(3) 0.36443(15) 0.5800(2) 0.0534(11) Uani 1 1 d . . . . .
H46 H 0.6955 0.3798 0.5577 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3296(3) 0.48037(12) -0.02146(19) 0.0463(11) Uani 1 1 d . . . . .
H9A H 0.3324 0.4515 -0.0383 0.070 Uiso 1 1 calc R U . . .
H9B H 0.3882 0.4845 0.0146 0.070 Uiso 1 1 calc R U . . .
H9C H 0.3392 0.5002 -0.0580 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3795(4) 0.55893(12) 0.0924(2) 0.0509(11) Uani 1 1 d . . . . .
H2A H 0.4069 0.5730 0.1341 0.076 Uiso 1 1 calc R U . . .
H2B H 0.3887 0.5776 0.0543 0.076 Uiso 1 1 calc R U . . .
H2C H 0.4206 0.5329 0.0873 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2348(3) 0.36796(10) 0.65805(16) 0.0263(7) Uani 1 1 d . . . . .
H29 H 0.2699 0.3416 0.6770 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0550(3) 0.21491(10) 0.49092(16) 0.0284(8) Uani 1 1 d . . . . .
C26 C -0.0032(4) 0.37914(14) 0.7690(3) 0.0681(15) Uani 1 1 d . . . . .
H26A H -0.0140 0.4091 0.7593 0.102 Uiso 1 1 calc R U . . .
H26B H -0.0107 0.3740 0.8166 0.102 Uiso 1 1 calc R U . . .
H26C H -0.0580 0.3627 0.7416 0.102 Uiso 1 1 calc R U . . .
C25 C 0.1104(3) 0.36616(11) 0.75278(18) 0.0408(10) Uani 1 1 d D . . . .
C20 C 0.5466(3) 0.41773(10) 0.24099(18) 0.0291(8) Uani 1 1 d . . . . .
H20 H 0.5212 0.4177 0.2844 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1182(3) 0.36949(11) 0.67696(17) 0.0321(8) Uani 1 1 d . . . . .
H28A H 0.0763 0.3461 0.6543 0.039 Uiso 1 1 calc R U . . .
H28B H 0.0841 0.3962 0.6606 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4924(3) 0.31918(13) 0.6444(2) 0.0475(11) Uani 1 1 d . . . . .
H43 H 0.4411 0.3033 0.6668 0.057 Uiso 1 1 calc R U . . .
C1 C 0.2575(3) 0.54854(11) 0.09452(19) 0.0376(9) Uani 1 1 d . . . . .
C7 C 0.2187(3) 0.48812(11) 0.00574(18) 0.0359(9) Uani 1 1 d . . . . .
C27 C 0.1322(4) 0.32140(11) 0.77900(19) 0.0449(10) Uani 1 1 d . . . . .
H27A H 0.1350 0.3214 0.8281 0.067 Uiso 1 1 calc R U . . .
H27B H 0.2022 0.3114 0.7651 0.067 Uiso 1 1 calc R U . . .
H27C H 0.0733 0.3028 0.7607 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2962(3) 0.40549(12) 0.69014(18) 0.0425(10) Uani 1 1 d . . . . .
H30A H 0.3719 0.4053 0.6769 0.051 Uiso 1 1 calc R U . . .
H30B H 0.2607 0.4317 0.6725 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5363(3) 0.36153(11) 0.55160(19) 0.0346(8) Uani 1 1 d . . . . .
H47 H 0.5153 0.3751 0.5102 0.041 Uiso 1 1 calc R U . . .
C57 C 0.0734(3) 0.45043(11) 0.33183(17) 0.0325(8) Uani 1 1 d . . . . .
C11 C -0.0188(4) 0.34802(16) 0.0074(3) 0.0696(15) Uani 1 1 d . . . . .
H11A H -0.0962 0.3404 -0.0011 0.104 Uiso 1 1 calc R U . . .
H11B H 0.0127 0.3520 -0.0354 0.104 Uiso 1 1 calc R U . . .
H11C H -0.0121 0.3742 0.0333 0.104 Uiso 1 1 calc R U . . .
C52 C 0.3337(3) 0.28404(10) 0.34137(15) 0.0225(7) Uani 1 1 d . . . . .
C24 C 0.5136(3) 0.40791(10) 0.12174(17) 0.0291(8) Uani 1 1 d . . . . .
H24 H 0.4654 0.4016 0.0832 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0406(4) 0.27273(16) 0.0053(2) 0.0674(14) Uani 1 1 d . . . . .
H12A H 0.0737 0.2497 0.0326 0.101 Uiso 1 1 calc R U . . .
H12B H 0.0821 0.2772 -0.0337 0.101 Uiso 1 1 calc R U . . .
H12C H -0.0352 0.2655 -0.0100 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4750(3) 0.40847(9) 0.18524(16) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.0426(3) 0.31270(12) 0.04707(19) 0.0407(9) Uani 1 1 d . . . . .
C17 C -0.0621(3) 0.36405(13) 0.1758(3) 0.0568(13) Uani 1 1 d . . . . .
H17A H -0.0386 0.3847 0.1437 0.085 Uiso 1 1 calc R U . . .
H17B H -0.0541 0.3761 0.2210 0.085 Uiso 1 1 calc R U . . .
H17C H -0.1389 0.3567 0.1638 0.085 Uiso 1 1 calc R U . . .
F16A F 0.5788(8) 0.5000(8) 0.3650(14) 0.0624(13) Uani 0.227(13) 1 d D U P E 1
C63 C 0.1882(3) 0.49326(11) 0.52228(18) 0.0465(10) Uani 1 1 d D U . . .
C50 C 0.5045(3) 0.32150(11) 0.36826(15) 0.0255(8) Uani 1 1 d . . . . .
C8 C 0.1277(4) 0.47969(14) -0.0501(2) 0.0530(11) Uani 1 1 d . . . . .
H8A H 0.1360 0.4988 -0.0877 0.080 Uiso 1 1 calc R U . . .
H8B H 0.0565 0.4844 -0.0329 0.080 Uiso 1 1 calc R U . . .
H8C H 0.1325 0.4505 -0.0653 0.080 Uiso 1 1 calc R U . . .
O4A O 0.148(3) 0.4057(9) 0.8441(12) 0.064(3) Uani 0.28(4) 1 d D U P D 1
C41 C -0.0608(3) 0.26749(11) 0.61316(19) 0.0378(9) Uani 1 1 d . . . . .
H41A H -0.0567 0.2832 0.6554 0.057 Uiso 1 1 calc R U . . .
H41B H -0.1325 0.2539 0.6056 0.057 Uiso 1 1 calc R U . . .
H41C H -0.0506 0.2868 0.5761 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1721(3) 0.27220(10) 0.55394(16) 0.0234(7) Uani 1 1 d . . . . .
H38 H 0.1194 0.2953 0.5401 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4468(3) 0.28508(10) 0.35239(16) 0.0273(8) Uani 1 1 d . . . . .
H51 H 0.4863 0.2596 0.3489 0.033 Uiso 1 1 calc R U . . .
C60 C 0.3998(3) 0.48173(11) 0.39681(19) 0.0376(9) Uani 1 1 d . . . . .
C42 C 0.0215(3) 0.20696(12) 0.67973(17) 0.0399(10) Uani 1 1 d . . . . .
H42A H 0.0695 0.1825 0.6778 0.060 Uiso 1 1 calc R U . . .
H42B H -0.0541 0.1975 0.6818 0.060 Uiso 1 1 calc R U . . .
H42C H 0.0443 0.2237 0.7197 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1952(4) 0.58842(12) 0.1099(2) 0.0512(12) Uani 1 1 d . . . . .
H3A H 0.1169 0.5822 0.1082 0.077 Uiso 1 1 calc R U . . .
H3B H 0.2077 0.6101 0.0765 0.077 Uiso 1 1 calc R U . . .
H3C H 0.2211 0.5986 0.1547 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5991(4) 0.32264(17) 0.6723(3) 0.0706(15) Uani 1 1 d . . . . .
H44 H 0.6208 0.3093 0.7139 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3001(4) 0.40587(15) 0.7663(2) 0.0610(14) Uani 1 1 d D . . . .
C61 C 0.3337(3) 0.49783(11) 0.4436(2) 0.0451(10) Uani 1 1 d . . . . .
H61 H 0.3389 0.5267 0.4555 0.054 Uiso 1 1 calc R U . . .
C45 C 0.6739(4) 0.34530(17) 0.6400(3) 0.0687(14) Uani 1 1 d . . . . .
H45 H 0.7472 0.3477 0.6594 0.082 Uiso 1 1 calc R U . . .
F17A F 0.4361(19) 0.5132(7) 0.3019(6) 0.101(2) Uani 0.227(13) 1 d D U P E 1
C32 C 0.3295(6) 0.45053(17) 0.7915(2) 0.093(2) Uani 1 1 d . . . . .
H32A H 0.3984 0.4593 0.7746 0.139 Uiso 1 1 calc R U . . .
H32B H 0.3374 0.4507 0.8406 0.139 Uiso 1 1 calc R U . . .
H32C H 0.2712 0.4701 0.7752 0.139 Uiso 1 1 calc R U . . .
C33 C 0.3833(5) 0.37402(19) 0.7975(2) 0.0829(18) Uani 1 1 d . . . . .
H33A H 0.3667 0.3461 0.7786 0.124 Uiso 1 1 calc R U . . .
H33B H 0.3795 0.3732 0.8462 0.124 Uiso 1 1 calc R U . . .
H33C H 0.4571 0.3824 0.7878 0.124 Uiso 1 1 calc R U . . .
C48 C 0.4597(3) 0.33871(10) 0.58381(17) 0.0300(8) Uani 1 1 d . . . . .
O6 O 0.31649(17) 0.35007(7) 0.47600(10) 0.0247(5) Uani 1 1 d . . . . .
N8 N 0.2835(2) 0.28917(8) 0.56339(14) 0.0250(6) Uani 1 1 d D . . . .
H8 H 0.334(2) 0.2709(10) 0.5701(19) 0.042(11) Uiso 1 1 d D . . . .
N7 N 0.2394(2) 0.36746(8) 0.58488(13) 0.0223(6) Uani 1 1 d D . . . .
H3 H 0.242(3) 0.4532(10) 0.2200(12) 0.027(10) Uiso 1 1 d D . . . .
H7 H 0.223(3) 0.3909(7) 0.5660(16) 0.029(10) Uiso 1 1 d D . . . .
F4B F 0.6654(18) 0.3569(4) 0.3929(13) 0.0685(10) Uani 0.097(3) 1 d D U P A 2
F5B F 0.6717(19) 0.3090(8) 0.3188(7) 0.0724(11) Uani 0.097(3) 1 d D U P A 2
F6B F 0.6705(18) 0.2926(6) 0.4217(9) 0.0541(8) Uani 0.097(3) 1 d D U P A 2
F18A F 0.4693(17) 0.5517(3) 0.3865(11) 0.078(2) Uani 0.227(13) 1 d D U P E 1
F16B F 0.5650(3) 0.49328(19) 0.3469(4) 0.0624(13) Uani 0.773(13) 1 d D U P E 2
F17B F 0.4301(5) 0.5323(3) 0.3140(3) 0.101(2) Uani 0.773(13) 1 d D U P E 2
F18B F 0.5206(6) 0.54147(16) 0.4113(3) 0.078(2) Uani 0.773(13) 1 d D U P E 2
F13B F 0.1322(8) 0.46565(12) 0.5561(4) 0.070(2) Uani 0.797(19) 1 d D U P B 2
F14B F 0.1124(4) 0.51645(19) 0.4870(3) 0.0487(11) Uani 0.797(19) 1 d D U P B 2
F15B F 0.2419(5) 0.5194(2) 0.5661(4) 0.0712(15) Uani 0.797(19) 1 d D U P B 2
F11B F 0.0091(3) 0.48213(12) 0.23011(13) 0.0686(10) Uani 0.948(7) 1 d D U P C 2
F12B F 0.1168(3) 0.51877(8) 0.29614(19) 0.0700(11) Uani 0.948(7) 1 d D U P C 2
C58 C 0.0366(3) 0.49076(13) 0.29462(19) 0.0530(12) Uani 1 1 d D U . . .
N5B N 0.1939(9) 0.3936(5) 0.7898(6) 0.054(3) Uani 0.72(4) 1 d D U P D 2
O4B O 0.1924(16) 0.3976(4) 0.8541(5) 0.064(3) Uani 0.72(4) 1 d D U P D 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
Tb1 O9 2.357(2) . ?
Tb1 O3 2.273(2) . ?
Tb1 O10 2.441(2) . ?
Tb1 O7 2.395(2) . ?
Tb1 O11 2.365(2) . ?
Tb1 O12 2.429(2) . ?
Tb1 O8 2.381(2) . ?
Tb1 O6 2.271(2) . ?
P2 C48 1.797(4) . ?
P2 O6 1.485(2) . ?
P2 N8 1.615(3) . ?
P2 N7 1.632(3) . ?
P1 O3 1.492(2) . ?
P1 N3 1.640(3) . ?
P1 N4 1.627(3) . ?
P1 C19 1.787(3) . ?
F2 C53 1.321(4) . ?
O9 C55 1.249(4) . ?
O5 N6 1.288(3) . ?
F8 C54 1.344(5) . ?
C49 F4A 1.342(4) . ?
C49 F5A 1.302(4) . ?
C49 F6A 1.313(4) . ?
C49 C50 1.542(5) . ?
C49 F4B 1.333(8) . ?
C49 F5B 1.308(8) . ?
C49 F6B 1.310(8) . ?
O10 C57 1.260(4) . ?
F3 C53 1.330(4) . ?
F1 C53 1.337(4) . ?
O7 C52 1.245(4) . ?
O2 N2 1.286(4) . ?
O11 C60 1.248(4) . ?
O12 C62 1.240(4) . ?
O8 C50 1.253(4) . ?
N1 O1 1.289(3) . ?
N1 C1 1.482(5) . ?
N1 C7 1.495(5) . ?
F13A C63 1.330(8) . ?
N6 C40 1.490(4) . ?
N6 C34 1.499(4) . ?
N3 C5 1.471(4) . ?
N3 H3 0.837(18) . ?
F10A C58 1.330(9) . ?
F14A C63 1.319(8) . ?
F7 C54 1.312(5) . ?
F11A C58 1.326(9) . ?
F9 C54 1.331(4) . ?
F12A C58 1.329(9) . ?
C14 H14 1.0000 . ?
C14 C15 1.521(5) . ?
C14 C13 1.503(4) . ?
C14 N4 1.467(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C20 1.387(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(5) . ?
C56 C57 1.388(5) . ?
C55 C54 1.532(5) . ?
C40 C39 1.519(5) . ?
C40 C41 1.527(5) . ?
C40 C42 1.532(5) . ?
N2 C16 1.488(5) . ?
N2 C10 1.485(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C10 1.532(5) . ?
N4 H4 0.842(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C34 1.524(5) . ?
C37 C38 1.521(4) . ?
C53 C52 1.536(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.538(5) . ?
F15A C63 1.345(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.530(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.528(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.519(5) . ?
C6 C7 1.531(5) . ?
C16 C17 1.523(5) . ?
C62 C63 1.541(5) . ?
C62 C61 1.387(5) . ?
F10B C58 1.331(4) . ?
N5A C25 1.501(15) . ?
N5A O4A 1.314(15) . ?
N5A C31 1.520(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.526(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C59 F16A 1.306(8) . ?
C59 C60 1.536(5) . ?
C59 F17A 1.339(8) . ?
C59 F18A 1.315(7) . ?
C59 F16B 1.322(5) . ?
C59 F17B 1.308(5) . ?
C59 F18B 1.362(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(4) . ?
C4 C1 1.532(5) . ?
C5 H5 1.0000 . ?
C46 H46 0.9500 . ?
C46 C47 1.385(5) . ?
C46 C45 1.368(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.531(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.538(6) . ?
C29 H29 1.0000 . ?
C29 C28 1.515(5) . ?
C29 C30 1.521(5) . ?
C29 N7 1.472(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.517(6) . ?
C25 C28 1.534(5) . ?
C25 C27 1.531(5) . ?
C25 N5B 1.491(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.381(6) . ?
C43 C48 1.389(5) . ?
C1 C3 1.526(5) . ?
C7 C8 1.530(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(5) . ?
C57 C58 1.530(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.533(6) . ?
C52 C51 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C19 1.397(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.520(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C63 F13B 1.337(5) . ?
C63 F14B 1.338(4) . ?
C63 F15B 1.337(5) . ?
C50 C51 1.379(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38 1.0000 . ?
C38 N8 1.466(4) . ?
C51 H51 0.9500 . ?
C60 C61 1.391(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(7) . ?
C31 C32 1.538(6) . ?
C31 C33 1.531(8) . ?
C31 N5B 1.479(8) . ?
C61 H61 0.9500 . ?
C45 H45 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N8 H8 0.848(18) . ?
N7 H7 0.851(18) . ?
F11B C58 1.334(4) . ?
F12B C58 1.325(4) . ?
N5B O4B 1.296(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Tb1 O10 70.96(7) . . ?
O9 Tb1 O7 75.41(7) . . ?
O9 Tb1 O11 138.58(7) . . ?
O9 Tb1 O12 75.37(8) . . ?
O9 Tb1 O8 144.92(7) . . ?
O3 Tb1 O9 113.63(8) . . ?
O3 Tb1 O10 73.56(7) . . ?
O3 Tb1 O7 76.54(7) . . ?
O3 Tb1 O11 80.00(7) . . ?
O3 Tb1 O12 139.77(7) . . ?
O3 Tb1 O8 76.23(7) . . ?
O7 Tb1 O10 119.85(8) . . ?
O7 Tb1 O12 140.93(7) . . ?
O11 Tb1 O10 76.71(8) . . ?
O11 Tb1 O7 145.03(7) . . ?
O11 Tb1 O12 70.92(7) . . ?
O11 Tb1 O8 74.87(7) . . ?
O12 Tb1 O10 73.14(7) . . ?
O8 Tb1 O10 141.41(7) . . ?
O8 Tb1 O7 74.60(7) . . ?
O8 Tb1 O12 119.99(8) . . ?
O6 Tb1 O9 80.64(8) . . ?
O6 Tb1 O3 144.85(7) . . ?
O6 Tb1 O10 140.53(7) . . ?
O6 Tb1 O7 76.58(7) . . ?
O6 Tb1 O11 111.21(8) . . ?
O6 Tb1 O12 73.56(7) . . ?
O6 Tb1 O8 75.09(7) . . ?
O6 P2 C48 109.19(14) . . ?
O6 P2 N8 118.45(14) . . ?
O6 P2 N7 107.54(13) . . ?
N8 P2 C48 103.20(15) . . ?
N8 P2 N7 105.81(14) . . ?
N7 P2 C48 112.73(15) . . ?
O3 P1 N3 107.18(12) . . ?
O3 P1 N4 116.19(13) . . ?
O3 P1 C19 111.38(14) . . ?
N3 P1 C19 111.43(14) . . ?
N4 P1 N3 105.86(14) . . ?
N4 P1 C19 104.72(14) . . ?
C55 O9 Tb1 133.7(2) . . ?
P1 O3 Tb1 161.97(12) . . ?
F4A C49 C50 113.4(3) . . ?
F5A C49 F4A 106.0(3) . . ?
F5A C49 F6A 109.9(3) . . ?
F5A C49 C50 111.6(3) . . ?
F6A C49 F4A 104.5(3) . . ?
F6A C49 C50 111.1(3) . . ?
F4B C49 C50 105.2(10) . . ?
F5B C49 C50 113.9(11) . . ?
F5B C49 F4B 107.7(11) . . ?
F5B C49 F6B 108.6(11) . . ?
F6B C49 C50 114.1(10) . . ?
F6B C49 F4B 106.9(11) . . ?
C57 O10 Tb1 131.9(2) . . ?
C52 O7 Tb1 131.4(2) . . ?
C60 O11 Tb1 135.2(2) . . ?
C62 O12 Tb1 132.9(2) . . ?
C50 O8 Tb1 132.4(2) . . ?
O1 N1 C1 116.1(3) . . ?
O1 N1 C7 116.1(3) . . ?
C1 N1 C7 124.1(3) . . ?
O5 N6 C40 116.0(2) . . ?
O5 N6 C34 115.8(3) . . ?
C40 N6 C34 124.4(2) . . ?
P1 N3 H3 114(2) . . ?
C5 N3 P1 123.6(2) . . ?
C5 N3 H3 116(2) . . ?
C15 C14 H14 108.6 . . ?
C13 C14 H14 108.6 . . ?
C13 C14 C15 107.9(3) . . ?
N4 C14 H14 108.6 . . ?
N4 C14 C15 113.2(3) . . ?
N4 C14 C13 109.8(3) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C14 C15 C16 113.0(3) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
O9 C55 C56 128.2(3) . . ?
O9 C55 C54 113.3(3) . . ?
C56 C55 C54 118.5(3) . . ?
N6 C40 C39 109.2(2) . . ?
N6 C40 C41 108.9(3) . . ?
N6 C40 C42 108.3(3) . . ?
C39 C40 C41 112.6(3) . . ?
C39 C40 C42 108.2(3) . . ?
C41 C40 C42 109.6(3) . . ?
O2 N2 C16 115.0(3) . . ?
O2 N2 C10 115.8(3) . . ?
C10 N2 C16 125.5(3) . . ?
F8 C54 C55 109.0(3) . . ?
F7 C54 F8 107.2(3) . . ?
F7 C54 F9 107.9(4) . . ?
F7 C54 C55 111.7(3) . . ?
F9 C54 F8 107.4(3) . . ?
F9 C54 C55 113.5(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C14 C13 C10 114.2(3) . . ?
H13A C13 H13B 107.6 . . ?
C10 C13 H13A 108.7 . . ?
C10 C13 H13B 108.7 . . ?
P1 N4 H4 118(2) . . ?
C14 N4 P1 122.4(2) . . ?
C14 N4 H4 116(2) . . ?
H37A C37 H37B 107.4 . . ?
C34 C37 H37A 108.4 . . ?
C34 C37 H37B 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C38 C37 C34 115.6(3) . . ?
F2 C53 F3 106.9(3) . . ?
F2 C53 F1 105.7(3) . . ?
F2 C53 C52 113.4(3) . . ?
F3 C53 F1 107.0(3) . . ?
F3 C53 C52 110.8(3) . . ?
F1 C53 C52 112.6(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C40 C39 C38 114.5(3) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.6(3) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C15 C16 C18 108.7(3) . . ?
N2 C16 C15 108.6(3) . . ?
N2 C16 C18 108.1(3) . . ?
N2 C16 C17 109.6(3) . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 C18 109.2(3) . . ?
O12 C62 C63 114.8(3) . . ?
O12 C62 C61 128.6(3) . . ?
C61 C62 C63 116.6(3) . . ?
C25 N5A C31 122.0(15) . . ?
O4A N5A C25 104.7(18) . . ?
O4A N5A C31 127(2) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
F16A C59 C60 116.1(14) . . ?
F16A C59 F17A 105.6(11) . . ?
F16A C59 F18A 113.3(10) . . ?
F17A C59 C60 101.4(11) . . ?
F18A C59 C60 114.1(9) . . ?
F18A C59 F17A 104.4(9) . . ?
F16B C59 C60 111.8(4) . . ?
F16B C59 F18B 103.4(4) . . ?
F17B C59 C60 112.1(4) . . ?
F17B C59 F16B 107.8(5) . . ?
F17B C59 F18B 108.9(4) . . ?
F18B C59 C60 112.4(4) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C5 C4 C1 112.9(3) . . ?
C1 C4 H4A 109.0 . . ?
C1 C4 H4B 109.0 . . ?
N3 C5 C6 112.5(3) . . ?
N3 C5 C4 109.7(3) . . ?
N3 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C4 C5 C6 108.5(3) . . ?
C4 C5 H5 108.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C28 C29 H29 108.4 . . ?
C28 C29 C30 108.2(3) . . ?
C30 C29 H29 108.4 . . ?
N7 C29 H29 108.4 . . ?
N7 C29 C28 111.8(3) . . ?
N7 C29 C30 111.5(3) . . ?
N6 C34 C37 110.6(3) . . ?
N6 C34 C35 108.3(3) . . ?
N6 C34 C36 106.6(3) . . ?
C37 C34 C35 111.9(3) . . ?
C37 C34 C36 109.2(3) . . ?
C36 C34 C35 110.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N5A C25 C26 104.2(12) . . ?
N5A C25 C28 106.8(13) . . ?
N5A C25 C27 115(2) . . ?
C26 C25 C28 109.6(4) . . ?
C26 C25 C27 108.3(3) . . ?
C27 C25 C28 112.3(3) . . ?
N5B C25 C26 109.8(6) . . ?
N5B C25 C28 110.5(6) . . ?
N5B C25 C27 106.3(9) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C29 C28 C25 113.0(3) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C25 C28 H28A 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C48 120.4(4) . . ?
C48 C43 H43 119.8 . . ?
N1 C1 C4 109.9(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 C3 107.5(3) . . ?
C4 C1 C2 110.8(3) . . ?
C3 C1 C4 108.9(3) . . ?
C3 C1 C2 109.5(3) . . ?
N1 C7 C6 108.3(3) . . ?
N1 C7 C9 110.1(3) . . ?
N1 C7 C8 108.9(3) . . ?
C9 C7 C6 110.9(3) . . ?
C8 C7 C6 109.6(3) . . ?
C8 C7 C9 109.0(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.5(3) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
O10 C57 C56 127.9(3) . . ?
O10 C57 C58 114.3(3) . . ?
C56 C57 C58 117.8(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
O7 C52 C53 115.2(3) . . ?
O7 C52 C51 129.7(3) . . ?
C51 C52 C53 115.1(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C19 119.6(3) . . ?
C19 C24 H24 120.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C20 C19 P1 118.1(2) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 P1 122.4(3) . . ?
N2 C10 C13 109.6(3) . . ?
N2 C10 C11 109.1(3) . . ?
N2 C10 C12 107.5(3) . . ?
C13 C10 C11 111.2(3) . . ?
C12 C10 C13 109.2(3) . . ?
C12 C10 C11 110.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F13A C63 F15A 105.9(10) . . ?
F13A C63 C62 106.3(10) . . ?
F14A C63 F13A 114.6(10) . . ?
F14A C63 F15A 108.1(11) . . ?
F14A C63 C62 117.6(12) . . ?
F15A C63 C62 103.3(12) . . ?
F13B C63 C62 113.0(3) . . ?
F13B C63 F14B 105.3(3) . . ?
F13B C63 F15B 108.7(4) . . ?
F14B C63 C62 108.3(4) . . ?
F15B C63 C62 114.5(4) . . ?
F15B C63 F14B 106.4(4) . . ?
O8 C50 C49 113.9(3) . . ?
O8 C50 C51 128.8(3) . . ?
C51 C50 C49 117.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 C39 107.8(3) . . ?
C37 C38 H38 109.8 . . ?
C39 C38 H38 109.8 . . ?
N8 C38 C37 110.6(2) . . ?
N8 C38 C39 109.0(3) . . ?
N8 C38 H38 109.8 . . ?
C52 C51 H51 118.6 . . ?
C50 C51 C52 122.9(3) . . ?
C50 C51 H51 118.6 . . ?
O11 C60 C59 114.9(3) . . ?
O11 C60 C61 127.8(3) . . ?
C61 C60 C59 117.2(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
N5A C31 C30 107.6(13) . . ?
N5A C31 C32 103.8(12) . . ?
N5A C31 C33 115(2) . . ?
C30 C31 C32 108.7(4) . . ?
C30 C31 C33 111.3(4) . . ?
C33 C31 C32 110.4(5) . . ?
N5B C31 C30 111.6(6) . . ?
N5B C31 C32 109.0(6) . . ?
N5B C31 C33 105.7(9) . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C48 P2 121.9(3) . . ?
C43 C48 C47 118.9(3) . . ?
C47 C48 P2 119.2(3) . . ?
P2 O6 Tb1 165.38(14) . . ?
P2 N8 H8 117(3) . . ?
C38 N8 P2 126.4(2) . . ?
C38 N8 H8 115(3) . . ?
P2 N7 H7 117(2) . . ?
C29 N7 P2 123.2(2) . . ?
C29 N7 H7 114(2) . . ?
F10A C58 C57 100(3) . . ?
F11A C58 F10A 106.9(19) . . ?
F11A C58 F12A 107.5(19) . . ?
F11A C58 C57 127(3) . . ?
F12A C58 F10A 106.8(19) . . ?
F12A C58 C57 107(2) . . ?
F10B C58 C57 113.8(3) . . ?
F10B C58 F11B 107.4(4) . . ?
F11B C58 C57 109.7(3) . . ?
F12B C58 F10B 107.7(4) . . ?
F12B C58 C57 111.5(3) . . ?
F12B C58 F11B 106.4(3) . . ?
C31 N5B C25 125.6(6) . . ?
O4B N5B C25 118.7(9) . . ?
O4B N5B C31 112.6(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O5 0.842(18) 2.11(2) 2.913(3) 159(3) 4_665
N8 H8 O2 0.848(18) 2.01(2) 2.794(4) 154(4) 4_666

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
Tb1 O9 C55 C56 22.9(6) . . . . ?
Tb1 O9 C55 C54 -158.1(3) . . . . ?
Tb1 O10 C57 C56 -12.9(6) . . . . ?
Tb1 O10 C57 C58 169.3(2) . . . . ?
Tb1 O7 C52 C53 179.13(19) . . . . ?
Tb1 O7 C52 C51 -3.1(5) . . . . ?
Tb1 O11 C60 C59 -163.1(2) . . . . ?
Tb1 O11 C60 C61 15.9(6) . . . . ?
Tb1 O12 C62 C63 162.3(2) . . . . ?
Tb1 O12 C62 C61 -16.3(6) . . . . ?
Tb1 O8 C50 C49 -179.80(18) . . . . ?
Tb1 O8 C50 C51 0.2(5) . . . . ?
P1 N3 C5 C6 86.9(3) . . . . ?
P1 N3 C5 C4 -152.3(3) . . . . ?
F2 C53 C52 O7 -15.9(4) . . . . ?
F2 C53 C52 C51 166.0(3) . . . . ?
O9 C55 C54 F8 -64.9(4) . . . . ?
O9 C55 C54 F7 53.3(4) . . . . ?
O9 C55 C54 F9 175.5(3) . . . . ?
O3 P1 N3 C5 164.6(2) . . . . ?
O3 P1 N4 C14 63.2(3) . . . . ?
O3 P1 C19 C20 -24.7(3) . . . . ?
O3 P1 C19 C24 157.7(2) . . . . ?
O5 N6 C40 C39 166.6(3) . . . . ?
O5 N6 C40 C41 -70.1(3) . . . . ?
O5 N6 C40 C42 49.0(4) . . . . ?
O5 N6 C34 C37 -170.0(3) . . . . ?
O5 N6 C34 C35 66.9(3) . . . . ?
O5 N6 C34 C36 -51.4(4) . . . . ?
C49 C50 C51 C52 -176.3(3) . . . . ?
O10 C57 C58 F10A 167(3) . . . . ?
O10 C57 C58 F11A 47(3) . . . . ?
O10 C57 C58 F12A -82(3) . . . . ?
O10 C57 C58 F10B -162.3(4) . . . . ?
O10 C57 C58 F11B 77.3(4) . . . . ?
O10 C57 C58 F12B -40.3(4) . . . . ?
F3 C53 C52 O7 104.3(3) . . . . ?
F3 C53 C52 C51 -73.8(4) . . . . ?
F1 C53 C52 O7 -135.9(3) . . . . ?
F1 C53 C52 C51 46.0(4) . . . . ?
F4A C49 C50 O8 -173.8(3) . . . . ?
F4A C49 C50 C51 6.2(4) . . . . ?
O7 C52 C51 C50 -2.1(5) . . . . ?
O2 N2 C16 C15 167.1(3) . . . . ?
O2 N2 C16 C18 49.3(4) . . . . ?
O2 N2 C16 C17 -69.6(4) . . . . ?
O2 N2 C10 C13 -169.4(3) . . . . ?
O2 N2 C10 C11 68.6(4) . . . . ?
O2 N2 C10 C12 -50.8(4) . . . . ?
O11 C60 C61 C62 0.2(7) . . . . ?
O12 C62 C63 F13A 43.8(14) . . . . ?
O12 C62 C63 F14A -86.1(12) . . . . ?
O12 C62 C63 F15A 155.0(12) . . . . ?
O12 C62 C63 F13B 10.9(7) . . . . ?
O12 C62 C63 F14B -105.3(5) . . . . ?
O12 C62 C63 F15B 136.1(5) . . . . ?
O12 C62 C61 C60 0.6(7) . . . . ?
O8 C50 C51 C52 3.7(5) . . . . ?
O1 N1 C1 C4 163.8(3) . . . . ?
O1 N1 C1 C2 -73.9(4) . . . . ?
O1 N1 C1 C3 45.4(4) . . . . ?
O1 N1 C7 C6 -163.5(3) . . . . ?
O1 N1 C7 C9 75.1(4) . . . . ?
O1 N1 C7 C8 -44.4(4) . . . . ?
F5A C49 C50 O8 -54.1(4) . . . . ?
F5A C49 C50 C51 125.9(4) . . . . ?
N6 C40 C39 C38 49.0(4) . . . . ?
N3 P1 O3 Tb1 -22.8(5) . . . . ?
N3 P1 N4 C14 -55.6(3) . . . . ?
N3 P1 C19 C20 95.0(3) . . . . ?
N3 P1 C19 C24 -82.6(3) . . . . ?
C14 C15 C16 N2 48.3(4) . . . . ?
C14 C15 C16 C18 165.6(3) . . . . ?
C14 C15 C16 C17 -73.3(4) . . . . ?
C14 C13 C10 N2 -44.2(4) . . . . ?
C14 C13 C10 C11 76.5(4) . . . . ?
C14 C13 C10 C12 -161.8(4) . . . . ?
C15 C14 C13 C10 60.1(4) . . . . ?
C15 C14 N4 P1 -59.0(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C21 C20 C19 P1 -176.6(3) . . . . ?
C21 C20 C19 C24 1.0(5) . . . . ?
C56 C55 C54 F8 114.2(4) . . . . ?
C56 C55 C54 F7 -127.6(4) . . . . ?
C56 C55 C54 F9 -5.4(6) . . . . ?
C56 C57 C58 F10A -11(3) . . . . ?
C56 C57 C58 F11A -131(3) . . . . ?
C56 C57 C58 F12A 100(3) . . . . ?
C56 C57 C58 F10B 19.6(6) . . . . ?
C56 C57 C58 F11B -100.7(4) . . . . ?
C56 C57 C58 F12B 141.7(4) . . . . ?
C55 C56 C57 O10 -6.4(6) . . . . ?
C55 C56 C57 C58 171.3(3) . . . . ?
C40 N6 C34 C37 32.9(4) . . . . ?
C40 N6 C34 C35 -90.1(4) . . . . ?
C40 N6 C34 C36 151.6(3) . . . . ?
C40 C39 C38 C37 -59.9(3) . . . . ?
C40 C39 C38 N8 180.0(3) . . . . ?
C13 C14 C15 C16 -62.4(4) . . . . ?
C13 C14 N4 P1 -179.6(2) . . . . ?
N4 P1 O3 Tb1 -140.9(4) . . . . ?
N4 P1 N3 C5 -70.8(3) . . . . ?
N4 P1 C19 C20 -151.0(2) . . . . ?
N4 P1 C19 C24 31.4(3) . . . . ?
N4 C14 C15 C16 175.9(3) . . . . ?
N4 C14 C13 C10 -176.1(3) . . . . ?
C37 C38 N8 P2 115.5(3) . . . . ?
C53 C52 C51 C50 175.6(3) . . . . ?
C39 C38 N8 P2 -126.1(3) . . . . ?
C16 N2 C10 C13 33.5(5) . . . . ?
C16 N2 C10 C11 -88.4(4) . . . . ?
C16 N2 C10 C12 152.1(3) . . . . ?
N5A C25 C28 C29 53.1(18) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C22 C23 C24 C19 -1.4(5) . . . . ?
C59 C60 C61 C62 179.2(4) . . . . ?
C23 C24 C19 P1 177.5(2) . . . . ?
C23 C24 C19 C20 -0.1(5) . . . . ?
F6A C49 C50 O8 68.9(4) . . . . ?
F6A C49 C50 C51 -111.1(3) . . . . ?
C5 C6 C7 N1 -48.3(4) . . . . ?
C5 C6 C7 C9 72.6(4) . . . . ?
C5 C6 C7 C8 -167.0(3) . . . . ?
C5 C4 C1 N1 47.3(4) . . . . ?
C5 C4 C1 C2 -74.7(4) . . . . ?
C5 C4 C1 C3 164.8(3) . . . . ?
C46 C47 C48 P2 178.3(3) . . . . ?
C46 C47 C48 C43 0.0(6) . . . . ?
C29 C30 C31 N5A -50.1(19) . . . . ?
C29 C30 C31 C32 -162.0(4) . . . . ?
C29 C30 C31 C33 76.2(5) . . . . ?
C29 C30 C31 N5B -41.7(9) . . . . ?
C34 N6 C40 C39 -36.4(4) . . . . ?
C34 N6 C40 C41 86.9(4) . . . . ?
C34 N6 C40 C42 -154.0(3) . . . . ?
C34 C37 C38 C39 55.8(4) . . . . ?
C34 C37 C38 N8 175.0(3) . . . . ?
C26 C25 C28 C29 165.4(3) . . . . ?
C26 C25 N5B C31 -148.7(14) . . . . ?
C26 C25 N5B O4B 52.8(16) . . . . ?
C25 N5A C31 C30 46(4) . . . . ?
C25 N5A C31 C32 161(3) . . . . ?
C25 N5A C31 C33 -78(4) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C28 C29 C30 C31 60.3(5) . . . . ?
C28 C29 N7 P2 -136.4(3) . . . . ?
C28 C25 N5B C31 -27.7(19) . . . . ?
C28 C25 N5B O4B 173.8(12) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C1 N1 C7 C6 39.0(4) . . . . ?
C1 N1 C7 C9 -82.3(4) . . . . ?
C1 N1 C7 C8 158.2(3) . . . . ?
C1 C4 C5 N3 176.9(3) . . . . ?
C1 C4 C5 C6 -59.9(4) . . . . ?
C7 N1 C1 C4 -38.8(4) . . . . ?
C7 N1 C1 C2 83.5(4) . . . . ?
C7 N1 C1 C3 -157.2(3) . . . . ?
C7 C6 C5 N3 -177.3(3) . . . . ?
C7 C6 C5 C4 61.2(4) . . . . ?
C27 C25 C28 C29 -74.2(4) . . . . ?
C27 C25 N5B C31 94.4(17) . . . . ?
C27 C25 N5B O4B -64.2(14) . . . . ?
C30 C29 C28 C25 -61.8(4) . . . . ?
C30 C29 N7 P2 102.3(3) . . . . ?
C30 C31 N5B C25 27(2) . . . . ?
C30 C31 N5B O4B -173.8(10) . . . . ?
C47 C46 C45 C44 0.7(8) . . . . ?
C57 C56 C55 O9 2.1(6) . . . . ?
C57 C56 C55 C54 -176.8(4) . . . . ?
C19 P1 O3 Tb1 99.4(4) . . . . ?
C19 P1 N3 C5 42.5(3) . . . . ?
C19 P1 N4 C14 -173.5(2) . . . . ?
C10 N2 C16 C15 -35.7(5) . . . . ?
C10 N2 C16 C18 -153.5(3) . . . . ?
C10 N2 C16 C17 87.6(4) . . . . ?
F16A C59 C60 O11 -48.6(12) . . . . ?
F16A C59 C60 C61 132.2(12) . . . . ?
C63 C62 C61 C60 -178.0(4) . . . . ?
O4A N5A C25 C26 43(4) . . . . ?
O4A N5A C25 C28 159(3) . . . . ?
O4A N5A C25 C27 -76(3) . . . . ?
O4A N5A C31 C30 -166(4) . . . . ?
O4A N5A C31 C32 -51(5) . . . . ?
O4A N5A C31 C33 70(5) . . . . ?
C41 C40 C39 C38 -72.1(4) . . . . ?
C38 C37 C34 N6 -41.8(4) . . . . ?
C38 C37 C34 C35 79.1(4) . . . . ?
C38 C37 C34 C36 -158.8(3) . . . . ?
C42 C40 C39 C38 166.6(3) . . . . ?
C44 C43 C48 P2 -177.8(4) . . . . ?
C44 C43 C48 C47 0.5(6) . . . . ?
C31 N5A C25 C26 -163(3) . . . . ?
C31 N5A C25 C28 -47(4) . . . . ?
C31 N5A C25 C27 78(4) . . . . ?
C61 C62 C63 F13A -137.4(14) . . . . ?
C61 C62 C63 F14A 92.7(12) . . . . ?
C61 C62 C63 F15A -26.2(13) . . . . ?
C61 C62 C63 F13B -170.3(6) . . . . ?
C61 C62 C63 F14B 73.5(5) . . . . ?
C61 C62 C63 F15B -45.0(6) . . . . ?
C45 C46 C47 C48 -0.6(6) . . . . ?
F17A C59 C60 O11 65.2(12) . . . . ?
F17A C59 C60 C61 -114.0(11) . . . . ?
C32 C31 N5B C25 146.7(14) . . . . ?
C32 C31 N5B O4B -53.7(15) . . . . ?
C33 C31 N5B C25 -94.6(17) . . . . ?
C33 C31 N5B O4B 65.0(12) . . . . ?
C48 P2 O6 Tb1 -110.3(5) . . . . ?
C48 P2 N8 C38 170.0(3) . . . . ?
C48 P2 N7 C29 -49.9(3) . . . . ?
C48 C43 C44 C45 -0.4(8) . . . . ?
O6 P2 C48 C43 -165.2(3) . . . . ?
O6 P2 C48 C47 16.6(3) . . . . ?
O6 P2 N8 C38 -69.3(3) . . . . ?
O6 P2 N7 C29 -170.3(2) . . . . ?
N8 P2 C48 C43 -38.4(4) . . . . ?
N8 P2 C48 C47 143.4(3) . . . . ?
N8 P2 O6 Tb1 132.1(5) . . . . ?
N8 P2 N7 C29 62.2(3) . . . . ?
N7 P2 C48 C43 75.3(3) . . . . ?
N7 P2 C48 C47 -102.9(3) . . . . ?
N7 P2 O6 Tb1 12.3(6) . . . . ?
N7 P2 N8 C38 51.4(3) . . . . ?
N7 C29 C28 C25 175.0(3) . . . . ?
N7 C29 C30 C31 -176.3(4) . . . . ?
F4B C49 C50 O8 2.5(13) . . . . ?
F4B C49 C50 C51 -177.5(12) . . . . ?
F5B C49 C50 O8 -115.2(12) . . . . ?
F5B C49 C50 C51 64.8(12) . . . . ?
F6B C49 C50 O8 119.3(12) . . . . ?
F6B C49 C50 C51 -60.7(12) . . . . ?
F18A C59 C60 O11 176.8(12) . . . . ?
F18A C59 C60 C61 -2.4(12) . . . . ?
F16B C59 C60 O11 -28.0(6) . . . . ?
F16B C59 C60 C61 152.8(5) . . . . ?
F17B C59 C60 O11 93.1(6) . . . . ?
F17B C59 C60 C61 -86.0(6) . . . . ?
F18B C59 C60 O11 -143.8(5) . . . . ?
F18B C59 C60 C61 37.0(6) . . . . ?
N5B C25 C28 C29 44.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_yn296_2
_database_code_depnum_ccdc_archive 'CCDC 2501506'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2026-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H85 F18 N8 Nd O12 P2'
_chemical_formula_sum            'C63 H85 F18 N8 Nd O12 P2'
_chemical_formula_weight         1694.56
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.4450(5)
_cell_length_b                   23.4941(4)
_cell_length_c                   17.6409(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8059.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    6.168
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            99067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.373
_diffrn_reflns_theta_min         3.763
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6808
_reflns_number_total             7635
_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_data_collection       'Bruker Smart (Bruker AXS, 2007)'
_computing_data_reduction        'Bruker Saint (Bruker AXS, 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.039(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.093
_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)+(0.0544P)²+17.7237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.961(5)
 0.039(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-H2
 0.87 with sigma of 0.02
 C25A-C26A \\sim C25B-C26B \\sim C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
 C26A-C27A \\sim C26B-C27B \\sim C27A-C28A \\sim C27B-C28B
 with sigma of 0.02
 C26A-O4A \\sim C26B-O4B \\sim C28A-O5A \\sim C28B-O5B
 with sigma of 0.02
 C25B-F1B \\sim C25B-F2B \\sim C25B-F3B \\sim C25A-F1A \\sim C25A-F2A \\sim
C25A-F3A
 with sigma of 0.01
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A \\sim F1B-F2B \\sim F1B-F3B \\sim F2B-F3B
 with sigma of 0.02
 C29A-F4A \\sim C29A-F5A \\sim C29A-F6A \\sim C29B-F4B \\sim C29B-F5B \\sim
C29B-F6B
 with sigma of 0.01
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A \\sim F4B-F5B \\sim F4B-F6B \\sim F5B-F6B
 with sigma of 0.02
 O5A-C27A \\sim O5B-C27B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F1B)
\\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C25B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F4B)
\\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C29B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C26B)
\\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C29B) \\sim Ueq,
Uanis(O4B) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26A) = Uanis(C26B)
Uanis(F4A) = Uanis(F4B)
Uanis(F5A) = Uanis(F5B)
Uanis(F6A) = Uanis(F6B)
Uanis(C28A) = Uanis(C28B)
Uanis(C25A) = Uanis(C25B)
Uanis(C29A) = Uanis(C29B)
Uanis(O5A) = Uanis(O5B)
Uanis(F1A) = Uanis(F1B)
Uanis(F2A) = Uanis(F2B)
Uanis(F3A) = Uanis(F3B)
Uanis(O4A) = Uanis(O4B)
Uanis(C27A) = Uanis(C27B)
5. Others
 Sof(O4B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(C29B)=Sof(F1B)=
 Sof(F2B)=Sof(F3B)=Sof(O5B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(O4A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(F1A)=
 Sof(F2A)=Sof(F3A)=Sof(O5A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C9(H9A,H9B), C11(H11A,H11B)
6.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C),
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C5(H5A,H5B,H5C)
6.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C22(H22), C23(H23), C21(H21), C32(H32), C27A(H27A),
 C27B(H27B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Nd1 Nd 0.5000 0.5000 0.39430(5) 0.02002(11) Uani 1 2 d S T P . .
P1 P 0.34969(6) 0.60066(5) 0.37465(8) 0.0177(3) Uani 1 1 d . . . . .
O1 O 0.41313(18) 0.56531(14) 0.3624(2) 0.0218(8) Uani 1 1 d . . . . .
O6 O 0.4537(2) 0.45287(16) 0.2835(2) 0.0245(9) Uani 1 1 d . . . . .
N1 N 0.1977(2) 0.67433(19) 0.6261(3) 0.0234(10) Uani 1 1 d . . . . .
F9 F 0.4531(2) 0.36738(16) 0.1620(3) 0.0528(12) Uani 1 1 d . . . . .
O2 O 0.1553(2) 0.69320(19) 0.6765(3) 0.0347(10) Uani 1 1 d . . . . .
N4 N 0.3486(2) 0.66451(18) 0.3386(3) 0.0197(9) Uani 1 1 d . . . . .
F7 F 0.3586(2) 0.4059(3) 0.1942(3) 0.0788(18) Uani 1 1 d . . . . .
N2 N 0.3417(2) 0.61045(19) 0.4662(3) 0.0206(9) Uani 1 1 d D . . . .
H2 H 0.372(4) 0.595(4) 0.496(4) 0.07(3) Uiso 1 1 d D . . . .
F8 F 0.4117(4) 0.43322(19) 0.0934(3) 0.0754(18) Uani 1 1 d . . . . .
C10 C 0.4009(3) 0.7062(2) 0.3624(3) 0.0199(11) Uani 1 1 d . . . . .
H10 H 0.4122 0.6995 0.4170 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2756(3) 0.5674(2) 0.3347(3) 0.0224(11) Uani 1 1 d . . . . .
C24 C 0.2797(3) 0.5105(2) 0.3126(4) 0.0321(15) Uani 1 1 d . . . . .
H24 H 0.3220 0.4906 0.3169 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2386(3) 0.5962(2) 0.5444(3) 0.0231(11) Uani 1 1 d . . . . .
H2A H 0.2671 0.5758 0.5821 0.028 Uiso 1 1 calc R U . . .
H2B H 0.2219 0.5678 0.5072 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4668(3) 0.7011(2) 0.3161(4) 0.0247(12) Uani 1 1 d . . . . .
H18A H 0.4569 0.7108 0.2626 0.030 Uiso 1 1 calc R U . . .
H18B H 0.4832 0.6612 0.3177 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3080(3) 0.6833(2) 0.5596(3) 0.0241(12) Uani 1 1 d . . . . .
H9A H 0.3379 0.7109 0.5328 0.029 Uiso 1 1 calc R U . . .
H9B H 0.3361 0.6645 0.5991 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2493(3) 0.7156(2) 0.5978(3) 0.0248(12) Uani 1 1 d . . . . .
C11 C 0.3735(3) 0.7665(2) 0.3536(4) 0.0273(13) Uani 1 1 d . . . . .
H11A H 0.3295 0.7699 0.3815 0.033 Uiso 1 1 calc R U . . .
H11B H 0.3640 0.7739 0.2993 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2834(3) 0.6387(2) 0.5034(3) 0.0208(11) Uani 1 1 d . . . . .
H1 H 0.2551 0.6580 0.4636 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4198(4) 0.4166(3) 0.1647(4) 0.0413(18) Uani 1 1 d . . . . .
C8 C 0.2775(4) 0.7482(3) 0.6656(4) 0.0441(19) Uani 1 1 d . . . . .
H8A H 0.3118 0.7759 0.6484 0.066 Uiso 1 1 calc R U . . .
H8B H 0.2398 0.7682 0.6911 0.066 Uiso 1 1 calc R U . . .
H8C H 0.2990 0.7215 0.7011 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5235(3) 0.7405(3) 0.3461(4) 0.0303(13) Uani 1 1 d . . . . .
C20 C 0.2128(3) 0.5959(2) 0.3274(4) 0.0262(12) Uani 1 1 d . . . . .
H20 H 0.2096 0.6349 0.3415 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4036(4) 0.8700(3) 0.3508(5) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.3570 0.8798 0.3677 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4360 0.8990 0.3688 0.078 Uiso 1 1 calc R U . . .
H14C H 0.4048 0.8685 0.2953 0.078 Uiso 1 1 calc R U . . .
C22 C 0.1600(4) 0.5118(3) 0.2782(5) 0.0461(19) Uani 1 1 d . . . . .
H22 H 0.1205 0.4928 0.2592 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1500(4) 0.5801(3) 0.6438(5) 0.0477(19) Uani 1 1 d . . . . .
H4A H 0.1356 0.5449 0.6186 0.072 Uiso 1 1 calc R U . . .
H4B H 0.1866 0.5716 0.6803 0.072 Uiso 1 1 calc R U . . .
H4C H 0.1107 0.5968 0.6705 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1766(3) 0.6218(3) 0.5850(3) 0.0269(12) Uani 1 1 d . . . . .
C12 C 0.4239(3) 0.8115(2) 0.3832(4) 0.0314(13) Uani 1 1 d . . . . .
O3 O 0.5395(2) 0.83884(18) 0.3660(3) 0.0406(11) Uani 1 1 d . . . . .
C16 C 0.5807(4) 0.7449(3) 0.2872(5) 0.0455(18) Uani 1 1 d . . . . .
H16A H 0.6010 0.7072 0.2791 0.068 Uiso 1 1 calc R U . . .
H16B H 0.5616 0.7590 0.2394 0.068 Uiso 1 1 calc R U . . .
H16C H 0.6162 0.7712 0.3053 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2154(4) 0.7571(3) 0.5435(4) 0.0382(16) Uani 1 1 d . . . . .
H7A H 0.2497 0.7843 0.5250 0.057 Uiso 1 1 calc R U . . .
H7B H 0.1959 0.7362 0.5006 0.057 Uiso 1 1 calc R U . . .
H7C H 0.1787 0.7777 0.5700 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2220(3) 0.4828(3) 0.2842(5) 0.0414(17) Uani 1 1 d . . . . .
H23 H 0.2250 0.4441 0.2690 0.050 Uiso 1 1 calc R U . . .
N3 N 0.4949(2) 0.7988(2) 0.3559(3) 0.0295(11) Uani 1 1 d . . . . .
C17 C 0.5526(4) 0.7192(3) 0.4216(5) 0.0442(17) Uani 1 1 d . . . . .
H17A H 0.5715 0.6808 0.4148 0.066 Uiso 1 1 calc R U . . .
H17B H 0.5892 0.7449 0.4387 0.066 Uiso 1 1 calc R U . . .
H17C H 0.5159 0.7182 0.4596 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1555(3) 0.5682(3) 0.2999(4) 0.0375(16) Uani 1 1 d . . . . .
H21 H 0.1130 0.5879 0.2958 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4236(4) 0.8150(3) 0.4695(4) 0.0444(18) Uani 1 1 d . . . . .
H13A H 0.3769 0.8234 0.4872 0.067 Uiso 1 1 calc R U . . .
H13B H 0.4388 0.7786 0.4907 0.067 Uiso 1 1 calc R U . . .
H13C H 0.4549 0.8453 0.4860 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4602(3) 0.4599(2) 0.2135(4) 0.0278(13) Uani 1 1 d . . . . .
C32 C 0.5000 0.5000 0.1757(6) 0.034(2) Uani 1 2 d S T P . .
H32 H 0.5000 0.5000 0.1219 0.041 Uiso 1 2 calc R U P . .
C5 C 0.1187(3) 0.6371(3) 0.5281(4) 0.0395(16) Uani 1 1 d . . . . .
H5A H 0.1044 0.6028 0.5008 0.059 Uiso 1 1 calc R U . . .
H5B H 0.0793 0.6529 0.5557 0.059 Uiso 1 1 calc R U . . .
H5C H 0.1357 0.6654 0.4919 0.059 Uiso 1 1 calc R U . . .
O4A O 0.4804(9) 0.5609(5) 0.5109(10) 0.034(3) Uani 0.714(8) 1 d D U P A 1
C25A C 0.4767(5) 0.5959(4) 0.6345(6) 0.055(3) Uani 0.714(8) 1 d D U P A 1
C26A C 0.5192(8) 0.5786(10) 0.5626(9) 0.043(4) Uani 0.714(8) 1 d D U P A 1
C27A C 0.5905(8) 0.5839(10) 0.5602(9) 0.039(4) Uani 0.714(8) 1 d D U P A 1
H27A H 0.6137 0.5977 0.6038 0.047 Uiso 0.714(8) 1 calc R U P A 1
C28A C 0.6293(6) 0.5697(10) 0.4959(10) 0.029(3) Uani 0.714(8) 1 d D U P A 1
C29A C 0.7066(5) 0.5806(4) 0.4952(5) 0.0326(19) Uani 0.714(8) 1 d D U P A 1
F1A F 0.4753(5) 0.6525(3) 0.6353(5) 0.091(2) Uani 0.714(8) 1 d D U P A 1
F2A F 0.4122(4) 0.5753(3) 0.6361(6) 0.056(2) Uani 0.714(8) 1 d D U P A 1
F3A F 0.5066(5) 0.5748(5) 0.6973(5) 0.087(3) Uani 0.714(8) 1 d D U P A 1
O5A O 0.6081(10) 0.5455(12) 0.4364(11) 0.028(3) Uani 0.714(8) 1 d D U P A 1
F4A F 0.7214(8) 0.6200(4) 0.4431(6) 0.0466(17) Uani 0.714(8) 1 d D U P A 1
F5A F 0.7303(5) 0.5993(4) 0.5618(5) 0.048(2) Uani 0.714(8) 1 d D U P A 1
F6A F 0.7416(4) 0.5342(3) 0.4764(4) 0.0444(19) Uani 0.714(8) 1 d D U P A 1
O4B O 0.473(3) 0.5467(17) 0.513(3) 0.034(3) Uani 0.286(8) 1 d D U P A 2
C25B C 0.4842(11) 0.5816(8) 0.6450(13) 0.055(3) Uani 0.286(8) 1 d D U P A 2
C26B C 0.510(2) 0.568(3) 0.564(2) 0.043(4) Uani 0.286(8) 1 d D U P A 2
C27B C 0.580(2) 0.576(3) 0.572(3) 0.039(4) Uani 0.286(8) 1 d D U P A 2
H27B H 0.6003 0.5894 0.6183 0.047 Uiso 0.286(8) 1 calc R U P A 2
C28B C 0.6190(15) 0.565(3) 0.508(3) 0.029(3) Uani 0.286(8) 1 d D U P A 2
C29B C 0.6957(11) 0.5789(9) 0.5144(11) 0.0326(19) Uani 0.286(8) 1 d D U P A 2
F1B F 0.5181(10) 0.6246(9) 0.6790(15) 0.091(2) Uani 0.286(8) 1 d D U P A 2
F2B F 0.4187(11) 0.5949(9) 0.6373(18) 0.056(2) Uani 0.286(8) 1 d D U P A 2
F3B F 0.4896(12) 0.5392(10) 0.6959(13) 0.087(3) Uani 0.286(8) 1 d D U P A 2
O5B O 0.598(3) 0.549(3) 0.443(3) 0.028(3) Uani 0.286(8) 1 d D U P A 2
F4B F 0.716(2) 0.6148(12) 0.4597(15) 0.0466(17) Uani 0.286(8) 1 d D U P A 2
F5B F 0.7151(14) 0.6030(11) 0.5798(12) 0.048(2) Uani 0.286(8) 1 d D U P A 2
F6B F 0.7338(12) 0.5318(8) 0.5070(12) 0.0444(19) Uani 0.286(8) 1 d D U P A 2
H4 H 0.339(4) 0.665(3) 0.293(5) 0.04(2) Uiso 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
Nd1 O1 2.350(3) 2_665 ?
Nd1 O1 2.350(3) . ?
Nd1 O6 2.420(4) . ?
Nd1 O6 2.420(4) 2_665 ?
Nd1 O4A 2.534(16) 2_665 ?
Nd1 O4A 2.534(16) . ?
Nd1 O5A 2.47(2) 2_665 ?
Nd1 O5A 2.47(2) . ?
Nd1 O4B 2.43(5) . ?
Nd1 O4B 2.43(5) 2_665 ?
Nd1 O5B 2.39(6) . ?
Nd1 O5B 2.39(6) 2_665 ?
P1 O1 1.503(3) . ?
P1 N4 1.629(5) . ?
P1 N2 1.639(5) . ?
P1 C19 1.784(5) . ?
O6 C31 1.252(8) . ?
N1 O2 1.291(6) . ?
N1 C6 1.482(7) . ?
N1 C3 1.489(7) . ?
F9 C30 1.325(8) . ?
N4 C10 1.474(6) . ?
N4 H4 0.83(8) . ?
F7 C30 1.324(10) . ?
N2 H2 0.86(3) . ?
N2 C1 1.468(6) . ?
F8 C30 1.326(8) . ?
C10 H10 1.0000 . ?
C10 C18 1.524(7) . ?
C10 C11 1.522(7) . ?
C19 C24 1.396(8) . ?
C19 C20 1.399(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.510(7) . ?
C2 C3 1.527(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C15 1.534(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C6 1.527(8) . ?
C9 C1 1.520(8) . ?
C6 C8 1.523(8) . ?
C6 C7 1.518(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(8) . ?
C1 H1 1.0000 . ?
C30 C31 1.547(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 C16 1.524(9) . ?
C15 N3 1.488(8) . ?
C15 C17 1.531(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.541(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(10) . ?
C22 C21 1.381(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.518(9) . ?
C3 C5 1.551(9) . ?
C12 N3 1.491(7) . ?
C12 C13 1.524(10) . ?
O3 N3 1.292(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C23 H23 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C31 C32 1.390(8) . ?
C32 C31 1.390(8) 2_665 ?
C32 H32 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O4A C26A 1.255(12) . ?
C25A C26A 1.568(15) . ?
C25A F1A 1.331(9) . ?
C25A F2A 1.343(9) . ?
C25A F3A 1.346(9) . ?
C26A C27A 1.391(13) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.403(13) . ?
C28A C29A 1.524(12) . ?
C28A O5A 1.262(12) . ?
C29A F4A 1.336(8) . ?
C29A F5A 1.336(8) . ?
C29A F6A 1.328(8) . ?
O4B C26B 1.25(2) . ?
C25B C26B 1.54(2) . ?
C25B F1B 1.348(12) . ?
C25B F2B 1.320(11) . ?
C25B F3B 1.343(12) . ?
C26B C27B 1.39(2) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.39(2) . ?
C28B C29B 1.53(2) . ?
C28B O5B 1.26(2) . ?
C29B F4B 1.341(11) . ?
C29B F5B 1.338(11) . ?
C29B F6B 1.338(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O1 152.29(19) 2_665 . ?
O1 Nd1 O6 77.01(13) . 2_665 ?
O1 Nd1 O6 80.68(13) 2_665 2_665 ?
O1 Nd1 O6 80.68(13) . . ?
O1 Nd1 O6 77.00(13) 2_665 . ?
O1 Nd1 O4A 73.6(4) 2_665 2_665 ?
O1 Nd1 O4A 132.1(4) . 2_665 ?
O1 Nd1 O4A 73.6(4) . . ?
O1 Nd1 O4A 132.1(4) 2_665 . ?
O1 Nd1 O5A 113.6(6) . . ?
O1 Nd1 O5A 75.1(5) . 2_665 ?
O1 Nd1 O5A 75.1(5) 2_665 . ?
O1 Nd1 O5A 113.6(6) 2_665 2_665 ?
O1 Nd1 O4B 131.1(11) . 2_665 ?
O1 Nd1 O4B 76.0(11) . . ?
O1 Nd1 O4B 131.1(11) 2_665 . ?
O1 Nd1 O4B 76.0(11) 2_665 2_665 ?
O1 Nd1 O5B 110.0(18) 2_665 2_665 ?
O1 Nd1 O5B 80.3(15) 2_665 . ?
O1 Nd1 O5B 110.0(18) . . ?
O1 Nd1 O5B 80.3(15) . 2_665 ?
O6 Nd1 O6 72.2(2) . 2_665 ?
O6 Nd1 O4A 117.0(3) . 2_665 ?
O6 Nd1 O4A 149.1(4) . . ?
O6 Nd1 O4A 117.0(3) 2_665 . ?
O6 Nd1 O4A 149.1(4) 2_665 2_665 ?
O6 Nd1 O5A 74.3(6) . 2_665 ?
O6 Nd1 O5A 74.3(6) 2_665 . ?
O6 Nd1 O5A 139.2(4) . . ?
O6 Nd1 O5A 139.2(4) 2_665 2_665 ?
O6 Nd1 O4B 145.7(11) 2_665 2_665 ?
O6 Nd1 O4B 124.9(11) . 2_665 ?
O6 Nd1 O4B 124.9(11) 2_665 . ?
O6 Nd1 O4B 145.7(11) . . ?
O4A Nd1 O4A 71.5(7) . 2_665 ?
O5A Nd1 O4A 68.9(5) . . ?
O5A Nd1 O4A 82.7(8) 2_665 . ?
O5A Nd1 O4A 82.7(8) . 2_665 ?
O5A Nd1 O4A 68.9(5) 2_665 2_665 ?
O5A Nd1 O5A 145.0(10) 2_665 . ?
O4B Nd1 O4B 60(2) . 2_665 ?
O5B Nd1 O6 77.0(16) . 2_665 ?
O5B Nd1 O6 144.1(12) . . ?
O5B Nd1 O6 144.1(12) 2_665 2_665 ?
O5B Nd1 O6 77.0(16) 2_665 . ?
O5B Nd1 O4B 68.8(16) 2_665 2_665 ?
O5B Nd1 O4B 68.8(16) . . ?
O5B Nd1 O4B 75(2) . 2_665 ?
O5B Nd1 O4B 75(2) 2_665 . ?
O5B Nd1 O5B 138(3) . 2_665 ?
O1 P1 N4 117.6(2) . . ?
O1 P1 N2 107.3(2) . . ?
O1 P1 C19 111.4(2) . . ?
N4 P1 N2 104.7(3) . . ?
N4 P1 C19 103.8(3) . . ?
N2 P1 C19 112.0(3) . . ?
P1 O1 Nd1 156.4(2) . . ?
C31 O6 Nd1 134.4(4) . . ?
O2 N1 C6 116.1(4) . . ?
O2 N1 C3 116.3(4) . . ?
C6 N1 C3 124.4(5) . . ?
P1 N4 H4 113(5) . . ?
C10 N4 P1 119.5(4) . . ?
C10 N4 H4 115(5) . . ?
P1 N2 H2 118(6) . . ?
C1 N2 P1 125.2(4) . . ?
C1 N2 H2 116(6) . . ?
N4 C10 H10 108.7 . . ?
N4 C10 C18 112.1(4) . . ?
N4 C10 C11 110.3(4) . . ?
C18 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C11 C10 C18 108.3(4) . . ?
C24 C19 P1 119.0(4) . . ?
C24 C19 C20 118.9(5) . . ?
C20 C19 P1 122.1(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C1 C2 C3 114.8(4) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C10 C18 H18A 109.2 . . ?
C10 C18 H18B 109.2 . . ?
C10 C18 C15 111.8(5) . . ?
H18A C18 H18B 107.9 . . ?
C15 C18 H18A 109.2 . . ?
C15 C18 H18B 109.2 . . ?
H9A C9 H9B 107.7 . . ?
C6 C9 H9A 108.9 . . ?
C6 C9 H9B 108.9 . . ?
C1 C9 H9A 108.9 . . ?
C1 C9 H9B 108.9 . . ?
C1 C9 C6 113.4(5) . . ?
N1 C6 C9 109.2(4) . . ?
N1 C6 C8 107.9(5) . . ?
N1 C6 C7 109.8(5) . . ?
C8 C6 C9 109.2(5) . . ?
C7 C6 C9 111.5(5) . . ?
C7 C6 C8 109.2(5) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.5(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N2 C1 C2 111.1(4) . . ?
N2 C1 C9 111.1(4) . . ?
N2 C1 H1 108.5 . . ?
C2 C1 C9 109.0(5) . . ?
C2 C1 H1 108.5 . . ?
C9 C1 H1 108.5 . . ?
F9 C30 F8 106.4(6) . . ?
F9 C30 C31 110.2(5) . . ?
F7 C30 F9 106.7(7) . . ?
F7 C30 F8 108.7(7) . . ?
F7 C30 C31 111.3(6) . . ?
F8 C30 C31 113.2(6) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C15 C18 109.2(5) . . ?
C16 C15 C17 110.2(6) . . ?
N3 C15 C18 109.0(5) . . ?
N3 C15 C16 106.9(5) . . ?
N3 C15 C17 109.8(5) . . ?
C17 C15 C18 111.6(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(6) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
N1 C3 C2 109.7(4) . . ?
N1 C3 C4 107.3(5) . . ?
N1 C3 C5 108.9(5) . . ?
C2 C3 C5 111.2(5) . . ?
C4 C3 C2 109.6(5) . . ?
C4 C3 C5 110.2(6) . . ?
C11 C12 C14 108.9(5) . . ?
N3 C12 C11 110.1(5) . . ?
N3 C12 C14 107.3(5) . . ?
N3 C12 C13 109.7(6) . . ?
C13 C12 C11 112.0(5) . . ?
C13 C12 C14 108.8(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C15 N3 C12 124.7(4) . . ?
O3 N3 C15 115.8(5) . . ?
O3 N3 C12 115.5(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C31 C30 114.3(6) . . ?
O6 C31 C32 128.1(6) . . ?
C32 C31 C30 117.5(7) . . ?
C31 C32 C31 122.8(9) . 2_665 ?
C31 C32 H32 118.6 . . ?
C31 C32 H32 118.6 2_665 . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26A O4A Nd1 133.3(14) . . ?
F1A C25A C26A 106.2(12) . . ?
F1A C25A F2A 109.9(8) . . ?
F1A C25A F3A 111.6(10) . . ?
F2A C25A C26A 114.6(10) . . ?
F2A C25A F3A 104.7(9) . . ?
F3A C25A C26A 110.0(12) . . ?
O4A C26A C25A 110.8(15) . . ?
O4A C26A C27A 127.3(16) . . ?
C27A C26A C25A 121.8(12) . . ?
C26A C27A H27A 118.7 . . ?
C26A C27A C28A 122.7(13) . . ?
C28A C27A H27A 118.7 . . ?
C27A C28A C29A 119.8(12) . . ?
O5A C28A C27A 127.1(11) . . ?
O5A C28A C29A 113.0(13) . . ?
F4A C29A C28A 109.5(12) . . ?
F4A C29A F5A 107.6(7) . . ?
F5A C29A C28A 112.9(9) . . ?
F6A C29A C28A 111.7(11) . . ?
F6A C29A F4A 106.6(8) . . ?
F6A C29A F5A 108.3(7) . . ?
C28A O5A Nd1 136.2(12) . . ?
C26B O4B Nd1 133(4) . . ?
F1B C25B C26B 114(3) . . ?
F2B C25B C26B 106(3) . . ?
F2B C25B F1B 109.8(16) . . ?
F2B C25B F3B 108.6(16) . . ?
F3B C25B C26B 116(3) . . ?
F3B C25B F1B 102.7(15) . . ?
O4B C26B C25B 124(4) . . ?
O4B C26B C27B 134(4) . . ?
C27B C26B C25B 101(3) . . ?
C26B C27B H27B 122.5 . . ?
C26B C27B C28B 115(3) . . ?
C28B C27B H27B 122.5 . . ?
C27B C28B C29B 115(3) . . ?
O5B C28B C27B 128(3) . . ?
O5B C28B C29B 117(4) . . ?
F4B C29B C28B 112(3) . . ?
F5B C29B C28B 116(3) . . ?
F5B C29B F4B 105.8(15) . . ?
F5B C29B F6B 106.1(14) . . ?
F6B C29B C28B 111(3) . . ?
F6B C29B F4B 106.6(15) . . ?
C28B O5B Nd1 136(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4A 0.86(3) 2.28(6) 3.041(18) 148(8) .
N2 H2 O4B 0.86(3) 2.30(7) 3.08(5) 150(8) .
N4 H4 O2 0.83(8) 2.16(8) 2.939(7) 157(7) 7_544

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
Nd1 O6 C31 C30 178.8(4) . . . . ?
Nd1 O6 C31 C32 0.8(8) . . . . ?
Nd1 O4A C26A C25A -159.8(11) . . . . ?
Nd1 O4A C26A C27A 21(4) . . . . ?
Nd1 O4B C26B C25B -163(4) . . . . ?
Nd1 O4B C26B C27B 5(13) . . . . ?
P1 N4 C10 C18 85.8(5) . . . . ?
P1 N4 C10 C11 -153.5(4) . . . . ?
P1 N2 C1 C2 107.2(5) . . . . ?
P1 N2 C1 C9 -131.3(4) . . . . ?
P1 C19 C24 C23 177.3(6) . . . . ?
P1 C19 C20 C21 -176.7(5) . . . . ?
O1 P1 N4 C10 -59.9(5) . . . . ?
O1 P1 N2 C1 -174.6(4) . . . . ?
O1 P1 C19 C24 13.3(6) . . . . ?
O1 P1 C19 C20 -169.0(5) . . . . ?
O6 C31 C32 C31 -0.4(4) . . . 2_665 ?
F9 C30 C31 O6 -78.4(7) . . . . ?
F9 C30 C31 C32 99.8(6) . . . . ?
O2 N1 C6 C9 162.1(5) . . . . ?
O2 N1 C6 C8 43.5(7) . . . . ?
O2 N1 C6 C7 -75.4(6) . . . . ?
O2 N1 C3 C2 -164.7(5) . . . . ?
O2 N1 C3 C4 -45.7(7) . . . . ?
O2 N1 C3 C5 73.5(6) . . . . ?
N4 P1 O1 Nd1 141.9(5) . . . . ?
N4 P1 N2 C1 59.7(5) . . . . ?
N4 P1 C19 C24 140.8(5) . . . . ?
N4 P1 C19 C20 -41.5(6) . . . . ?
N4 C10 C18 C15 -174.4(5) . . . . ?
N4 C10 C11 C12 175.6(5) . . . . ?
F7 C30 C31 O6 39.8(8) . . . . ?
F7 C30 C31 C32 -141.9(6) . . . . ?
N2 P1 O1 Nd1 24.3(6) . . . . ?
N2 P1 N4 C10 59.0(4) . . . . ?
N2 P1 C19 C24 -106.8(5) . . . . ?
N2 P1 C19 C20 70.9(6) . . . . ?
F8 C30 C31 O6 162.6(6) . . . . ?
F8 C30 C31 C32 -19.1(8) . . . . ?
C10 C18 C15 C16 -165.9(5) . . . . ?
C10 C18 C15 N3 -49.4(7) . . . . ?
C10 C18 C15 C17 72.0(7) . . . . ?
C10 C11 C12 C14 162.7(6) . . . . ?
C10 C11 C12 N3 45.4(7) . . . . ?
C10 C11 C12 C13 -76.9(6) . . . . ?
C19 P1 O1 Nd1 -98.6(6) . . . . ?
C19 P1 N4 C10 176.6(4) . . . . ?
C19 P1 N2 C1 -52.1(5) . . . . ?
C19 C24 C23 C22 -0.3(12) . . . . ?
C19 C20 C21 C22 -0.9(11) . . . . ?
C24 C19 C20 C21 1.0(10) . . . . ?
C18 C10 C11 C12 -61.4(6) . . . . ?
C18 C15 N3 C12 37.4(8) . . . . ?
C18 C15 N3 O3 -166.5(5) . . . . ?
C6 N1 C3 C2 36.4(7) . . . . ?
C6 N1 C3 C4 155.3(6) . . . . ?
C6 N1 C3 C5 -85.5(6) . . . . ?
C6 C9 C1 N2 177.9(5) . . . . ?
C6 C9 C1 C2 -59.3(6) . . . . ?
C11 C10 C18 C15 63.7(6) . . . . ?
C11 C12 N3 C15 -35.5(9) . . . . ?
C11 C12 N3 O3 168.3(5) . . . . ?
C1 C2 C3 N1 -43.8(7) . . . . ?
C1 C2 C3 C4 -161.4(6) . . . . ?
C1 C2 C3 C5 76.6(6) . . . . ?
C1 C9 C6 N1 48.5(6) . . . . ?
C1 C9 C6 C8 166.3(5) . . . . ?
C1 C9 C6 C7 -73.0(6) . . . . ?
C30 C31 C32 C31 -178.4(5) . . . 2_665 ?
C20 C19 C24 C23 -0.4(10) . . . . ?
C14 C12 N3 C15 -153.8(6) . . . . ?
C14 C12 N3 O3 50.0(8) . . . . ?
C3 N1 C6 C9 -38.9(7) . . . . ?
C3 N1 C6 C8 -157.4(5) . . . . ?
C3 N1 C6 C7 83.6(6) . . . . ?
C3 C2 C1 N2 179.8(5) . . . . ?
C3 C2 C1 C9 57.0(6) . . . . ?
C16 C15 N3 C12 155.3(6) . . . . ?
C16 C15 N3 O3 -48.5(8) . . . . ?
C23 C22 C21 C20 0.1(13) . . . . ?
C17 C15 N3 C12 -85.1(7) . . . . ?
C17 C15 N3 O3 71.0(7) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C13 C12 N3 C15 88.2(7) . . . . ?
C13 C12 N3 O3 -68.0(7) . . . . ?
O4A C26A C27A C28A 1(4) . . . . ?
C25A C26A C27A C28A -179(2) . . . . ?
C26A C27A C28A C29A 176(2) . . . . ?
C26A C27A C28A O5A -8(4) . . . . ?
C27A C28A C29A F4A -115(2) . . . . ?
C27A C28A C29A F5A 5(2) . . . . ?
C27A C28A C29A F6A 127.4(19) . . . . ?
C27A C28A O5A Nd1 -7(5) . . . . ?
C29A C28A O5A Nd1 169.4(19) . . . . ?
F1A C25A C26A O4A -104.7(18) . . . . ?
F1A C25A C26A C27A 75(2) . . . . ?
F2A C25A C26A O4A 17(2) . . . . ?
F2A C25A C26A C27A -163.8(18) . . . . ?
F3A C25A C26A O4A 134.4(17) . . . . ?
F3A C25A C26A C27A -46(2) . . . . ?
O5A C28A C29A F4A 68(2) . . . . ?
O5A C28A C29A F5A -172(2) . . . . ?
O5A C28A C29A F6A -50(2) . . . . ?
O4B C26B C27B C28B 7(12) . . . . ?
C25B C26B C27B C28B 178(5) . . . . ?
C26B C27B C28B C29B 175(6) . . . . ?
C26B C27B C28B O5B 3(12) . . . . ?
C27B C28B C29B F4B -124(5) . . . . ?
C27B C28B C29B F5B -3(7) . . . . ?
C27B C28B C29B F6B 118(5) . . . . ?
C27B C28B O5B Nd1 -27(13) . . . . ?
C29B C28B O5B Nd1 161(5) . . . . ?
F1B C25B C26B O4B -152(6) . . . . ?
F1B C25B C26B C27B 37(6) . . . . ?
F2B C25B C26B O4B -31(7) . . . . ?
F2B C25B C26B C27B 158(4) . . . . ?
F3B C25B C26B O4B 89(7) . . . . ?
F3B C25B C26B C27B -82(5) . . . . ?
O5B C28B C29B F4B 50(7) . . . . ?
O5B C28B C29B F5B 170(6) . . . . ?
O5B C28B C29B F6B -69(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.961(5)
2 0.039(5)

####################################################################### 
# 
# 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_yn999_amended
_database_code_depnum_ccdc_archive 'CCDC 2501507'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2026-02-11 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2026-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H85 Eu F18 N8 O12 P2'
_chemical_formula_sum            'C63 H85 Eu F18 N8 O12 P2'
_chemical_formula_weight         1702.28
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.5128(4)
_cell_length_b                   23.4721(5)
_cell_length_c                   17.5090(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8019.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.594
_cell_measurement_theta_min      2.025
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0828 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.9294. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            148932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10554
_reflns_number_total             12229
_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 V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.185(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12229
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+7.9834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.815(9)
 0.185(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-H2
 0.87 with sigma of 0.01
 N4-H4
 0.87 with sigma of 0.01
 O5-C27 \\sim O5A-C27A
 with sigma of 0.04
 O5-C29 \\sim O5A-C29A
 with sigma of 0.04
 O4-C25A \\sim O4A-C25B
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C26-C25A \\sim C26A-C25B \\sim C28-C29 \\sim C28A-C29A
 with sigma of 0.01
 O4-C27 \\sim O4A-C27A
 with sigma of 0.04
 F6-C29 \\sim F6A-C29A \\sim F4-C29 \\sim F4A-C29A \\sim F5-C29 \\sim F5A-C29A
\\sim C25A-F1A \\sim C25B-
 F1B \\sim C25A-F2A \\sim C25B-F2B \\sim C25A-F3A \\sim C25B-F3B
 with sigma of 0.01
 C27-C25A \\sim C27A-C25B
 with sigma of 0.04
 O5-C28 \\sim O5A-C28A
 with sigma of 0.01
 F6-F4 \\sim F6A-F4A \\sim F6-F5 \\sim F6A-F5A \\sim F4-F5 \\sim F4A-F5A \\sim
F1A-F2A \\sim F1B-F2B \\sim F1A-
 F3A \\sim F1B-F3B \\sim F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
 C28-C27 \\sim C28A-C27A
 with sigma of 0.01
 C26-C27 \\sim C26A-C27A
 with sigma of 0.01
 O4-C26 \\sim O4A-C26A
 with sigma of 0.01
 Eu1-C28 \\sim Eu1-C28A
 with sigma of 0.04
 Eu1-C26 \\sim Eu1-C26A
 with sigma of 0.04
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 Eu1-O5 \\sim Eu1-O5A
 with sigma of 0.01
 Eu1-O4 \\sim Eu1-O4A
 with sigma of 0.01
4. Restrained planarity
 O4, C26, C27, C28, O5, C25A, C29
 with sigma of 0.01
 O4A, C28A, C26A, C27A, O5A, C25B, C29A
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(C29) \\sim
Ueq, Uanis(F6A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq,
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3A) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F1B)
\\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(O5A)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C29) = Uanis(C29A)
Uanis(C25B) = Uanis(C25A)
Uanis(C28) = Uanis(C28A)
Uanis(C26) = Uanis(C26A)
Uanis(O5) = Uanis(O5A)
Uanis(C27) = Uanis(C27A)
Uanis(O4) = Uanis(O4A)
Uanis(F6A) = Uanis(F6)
Uanis(F4) = Uanis(F4A)
Uanis(F5) = Uanis(F5A)
6. Others
 Sof(O4A)=Sof(C28A)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C25B)=Sof(F1B)=Sof(F2B)=
 Sof(F3B)=Sof(O5A)=Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(C29A)=1-FVAR(1)
 Sof(O5)=Sof(O4)=Sof(C28)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(F6)=Sof(F4)=Sof(F5)=
 Sof(C29)=Sof(C25A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C10(H10)
7.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C2(H2A,H2B), C11(H11A,H11B), C9(H9A,H9B)
7.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C20(H20), C23(H23), C22(H22), C27(H27), C32(H32),
 C27A(H27A)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35188(4) 0.09981(3) 0.49700(4) 0.01508(15) Uani 1 1 d . . . . .
N3 N 0.49456(15) 0.29961(13) 0.47767(18) 0.0262(6) Uani 1 1 d . . . . .
O1 O 0.41525(11) 0.06440(10) 0.48500(13) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.35052(14) 0.16367(12) 0.46027(15) 0.0165(5) Uani 1 1 d D . . . .
C1 C 0.28479(16) 0.13809(14) 0.62531(18) 0.0171(6) Uani 1 1 d . . . . .
H1 H 0.2572 0.1576 0.5849 0.021 Uiso 1 1 calc R U . . .
N1 N 0.19761(15) 0.17399(12) 0.74773(16) 0.0210(6) Uani 1 1 d . . . . .
C18 C 0.46838(17) 0.20113(15) 0.4389(2) 0.0215(7) Uani 1 1 d . . . . .
H18A H 0.4587 0.2099 0.3847 0.026 Uiso 1 1 calc R U . . .
H18B H 0.4854 0.1615 0.4417 0.026 Uiso 1 1 calc R U . . .
C19 C 0.27774(16) 0.06633(15) 0.45635(19) 0.0197(6) Uani 1 1 d . . . . .
C3 C 0.24953(18) 0.21549(15) 0.72020(19) 0.0219(7) Uani 1 1 d . . . . .
C24 C 0.2818(2) 0.00927(15) 0.4347(2) 0.0277(8) Uani 1 1 d . . . . .
H24 H 0.3238 -0.0108 0.4395 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1491(2) 0.07941(19) 0.7634(3) 0.0406(10) Uani 1 1 d . . . . .
H8A H 0.1842 0.0717 0.8020 0.061 Uiso 1 1 calc R U . . .
H8B H 0.1368 0.0439 0.7375 0.061 Uiso 1 1 calc R U . . .
H8C H 0.1084 0.0954 0.7882 0.061 Uiso 1 1 calc R U . . .
C6 C 0.17674(17) 0.12162(16) 0.70547(19) 0.0219(7) Uani 1 1 d . . . . .
C21 C 0.1584(2) 0.06769(18) 0.4222(2) 0.0337(9) Uani 1 1 d . . . . .
H21 H 0.1160 0.0874 0.4190 0.040 Uiso 1 1 calc R U . . .
C2 C 0.30859(17) 0.18264(15) 0.68275(19) 0.0209(7) Uani 1 1 d . . . . .
H2A H 0.3391 0.2101 0.6565 0.025 Uiso 1 1 calc R U . . .
H2B H 0.3357 0.1635 0.7231 0.025 Uiso 1 1 calc R U . . .
O2 O 0.15395(14) 0.19301(12) 0.79680(14) 0.0303(6) Uani 1 1 d . . . . .
C11 C 0.37440(18) 0.26584(14) 0.4755(2) 0.0234(7) Uani 1 1 d . . . . .
H11A H 0.3306 0.2688 0.5037 0.028 Uiso 1 1 calc R U . . .
H11B H 0.3647 0.2729 0.4208 0.028 Uiso 1 1 calc R U . . .
C10 C 0.40241(15) 0.20591(13) 0.48452(18) 0.0165(6) Uani 1 1 d . . . . .
H10 H 0.4132 0.1994 0.5397 0.020 Uiso 1 1 calc R U . . .
C9 C 0.23933(17) 0.09576(14) 0.66573(19) 0.0198(6) Uani 1 1 d . . . . .
H9A H 0.2671 0.0753 0.7043 0.024 Uiso 1 1 calc R U . . .
H9B H 0.2233 0.0673 0.6280 0.024 Uiso 1 1 calc R U . . .
C7 C 0.12021(19) 0.1365(2) 0.6474(2) 0.0341(9) Uani 1 1 d . . . . .
H7A H 0.0836 0.1576 0.6732 0.051 Uiso 1 1 calc R U . . .
H7B H 0.1015 0.1014 0.6256 0.051 Uiso 1 1 calc R U . . .
H7C H 0.1396 0.1600 0.6066 0.051 Uiso 1 1 calc R U . . .
C12 C 0.42355(18) 0.31186(14) 0.5047(2) 0.0286(9) Uani 1 1 d . . . . .
C15 C 0.52379(19) 0.24128(16) 0.4681(2) 0.0271(7) Uani 1 1 d . . . . .
C20 C 0.21563(17) 0.09544(15) 0.4489(2) 0.0231(7) Uani 1 1 d . . . . .
H20 H 0.2129 0.1346 0.4623 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4237(2) 0.31543(19) 0.5918(2) 0.0392(10) Uani 1 1 d . . . . .
H13A H 0.4322 0.2775 0.6133 0.059 Uiso 1 1 calc R U . . .
H13B H 0.3792 0.3295 0.6096 0.059 Uiso 1 1 calc R U . . .
H13C H 0.4599 0.3416 0.6085 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5527(2) 0.22032(19) 0.5449(3) 0.0395(10) Uani 1 1 d . . . . .
H16A H 0.5864 0.2478 0.5640 0.059 Uiso 1 1 calc R U . . .
H16B H 0.5749 0.1832 0.5378 0.059 Uiso 1 1 calc R U . . .
H16C H 0.5153 0.2166 0.5819 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2763(2) 0.2477(2) 0.7897(2) 0.0375(10) Uani 1 1 d . . . . .
H4A H 0.2404 0.2731 0.8089 0.056 Uiso 1 1 calc R U . . .
H4B H 0.3165 0.2701 0.7751 0.056 Uiso 1 1 calc R U . . .
H4C H 0.2890 0.2204 0.8296 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2241(2) -0.01822(18) 0.4061(3) 0.0389(10) Uani 1 1 d . . . . .
H23 H 0.2268 -0.0570 0.3908 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1624(2) 0.01106(18) 0.4001(3) 0.0410(11) Uani 1 1 d . . . . .
H22 H 0.1229 -0.0077 0.3807 0.049 Uiso 1 1 calc R U . . .
N2 N 0.34321(14) 0.11013(13) 0.58878(16) 0.0195(6) Uani 1 1 d D . . . .
H2 H 0.372(2) 0.093(2) 0.617(2) 0.054(16) Uiso 1 1 d D . . . .
C5 C 0.2165(2) 0.25715(16) 0.6646(2) 0.0319(8) Uani 1 1 d . . . . .
H5A H 0.2032 0.2369 0.6180 0.048 Uiso 1 1 calc R U . . .
H5B H 0.2493 0.2873 0.6518 0.048 Uiso 1 1 calc R U . . .
H5C H 0.1758 0.2741 0.6883 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4021(3) 0.36961(18) 0.4721(3) 0.0493(13) Uani 1 1 d . . . . .
H14A H 0.4313 0.3996 0.4935 0.074 Uiso 1 1 calc R U . . .
H14B H 0.3542 0.3772 0.4855 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4069 0.3691 0.4164 0.074 Uiso 1 1 calc R U . . .
Eu1 Eu 0.5000 0.0000 0.51835(2) 0.01868(5) Uani 1 2 d DS T P . .
O3 O 0.53833(14) 0.33996(12) 0.48728(17) 0.0358(7) Uani 1 1 d . . . . .
O6 O 0.54629(13) 0.04736(11) 0.40872(15) 0.0240(5) Uani 1 1 d . . . . .
O5 O 0.6018(4) 0.0478(5) 0.5626(7) 0.0266(14) Uani 0.681(10) 1 d D U P A 1
O4 O 0.4742(5) 0.0535(5) 0.6354(5) 0.0334(18) Uani 0.681(10) 1 d D U P A 1
C28 C 0.6213(4) 0.0671(4) 0.6256(5) 0.0258(14) Uani 0.681(10) 1 d D U P A 1
C26 C 0.5118(4) 0.0714(3) 0.6885(4) 0.0300(16) Uani 0.681(10) 1 d D U P A 1
C27 C 0.5828(4) 0.0797(3) 0.6898(4) 0.0296(16) Uani 0.681(10) 1 d D U P A 1
H27 H 0.6045 0.0940 0.7345 0.035 Uiso 0.681(10) 1 calc R U P A 1
F6 F 0.7341(8) 0.0339(7) 0.6096(14) 0.054(3) Uani 0.681(10) 1 d D U P A 1
F4 F 0.7215(18) 0.1012(13) 0.6927(10) 0.056(3) Uani 0.681(10) 1 d D U P A 1
F5 F 0.7137(9) 0.1191(7) 0.5727(10) 0.045(2) Uani 0.681(10) 1 d D U P A 1
C29 C 0.6982(5) 0.0800(5) 0.6267(7) 0.0336(18) Uani 0.681(10) 1 d D U P A 1
C25A C 0.4740(4) 0.0878(3) 0.7624(4) 0.047(2) Uani 0.681(10) 1 d D . P A 1
C17 C 0.5815(2) 0.24570(19) 0.4105(3) 0.0421(11) Uani 1 1 d . . . . .
H17A H 0.5637 0.2612 0.3625 0.063 Uiso 1 1 calc R U . . .
H17B H 0.6008 0.2078 0.4013 0.063 Uiso 1 1 calc R U . . .
H17C H 0.6173 0.2709 0.4305 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5000 0.0000 0.3002(3) 0.0317(12) Uani 1 2 d S T P . .
H32 H 0.5000 0.0000 0.2459 0.038 Uiso 1 2 calc R U P . .
C31 C 0.53926(19) 0.04011(17) 0.3383(2) 0.0267(8) Uani 1 1 d . . . . .
F9 F 0.54526(16) 0.13269(11) 0.28568(17) 0.0492(7) Uani 1 1 d . . . . .
F8 F 0.5884(2) 0.06678(13) 0.21814(16) 0.0726(11) Uani 1 1 d . . . . .
F7 F 0.63992(16) 0.09538(17) 0.3192(2) 0.0772(12) Uani 1 1 d . . . . .
C30 C 0.5790(3) 0.0835(2) 0.2899(3) 0.0397(12) Uani 1 1 d . . . . .
F1A F 0.4987(3) 0.0602(4) 0.8219(2) 0.081(2) Uani 0.681(10) 1 d D U P A 1
F2A F 0.4077(4) 0.0743(4) 0.7590(5) 0.0471(18) Uani 0.681(10) 1 d D U P A 1
F3A F 0.4778(4) 0.1438(3) 0.7750(5) 0.092(3) Uani 0.681(10) 1 d D U P A 1
H4 H 0.3439(18) 0.1657(15) 0.4118(8) 0.010(8) Uiso 1 1 d D . . . .
O4A O 0.4844(13) 0.0611(11) 0.6313(11) 0.0334(18) Uani 0.319(10) 1 d D U P A 2
C28A C 0.6310(10) 0.0689(8) 0.6125(10) 0.0258(14) Uani 0.319(10) 1 d D U P A 2
C26A C 0.5242(9) 0.0854(6) 0.6779(8) 0.0300(16) Uani 0.319(10) 1 d D U P A 2
C27A C 0.5953(9) 0.0908(7) 0.6736(10) 0.0296(16) Uani 0.319(10) 1 d D U P A 2
H27A H 0.6193 0.1097 0.7134 0.035 Uiso 0.319(10) 1 calc R U P A 2
C25B C 0.4863(7) 0.1109(6) 0.7465(7) 0.047(2) Uani 0.319(10) 1 d D . P A 2
F1B F 0.5212(6) 0.1083(7) 0.8113(6) 0.070(4) Uani 0.319(10) 1 d D U P A 2
F2B F 0.4247(9) 0.0896(8) 0.7609(13) 0.050(4) Uani 0.319(10) 1 d D U P A 2
F3B F 0.4733(6) 0.1659(5) 0.7317(8) 0.062(4) Uani 0.319(10) 1 d D U P A 2
O5A O 0.6076(10) 0.0422(12) 0.5563(15) 0.0266(14) Uani 0.319(10) 1 d D U P A 2
F6A F 0.7461(19) 0.0330(15) 0.598(3) 0.054(3) Uani 0.319(10) 1 d D U P A 2
F4A F 0.728(4) 0.100(3) 0.682(2) 0.056(3) Uani 0.319(10) 1 d D U P A 2
F5A F 0.725(2) 0.1178(17) 0.562(2) 0.045(2) Uani 0.319(10) 1 d D U P A 2
C29A C 0.7086(10) 0.0786(11) 0.6147(16) 0.0336(18) Uani 0.319(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.505(2) . ?
P1 N4 1.631(3) . ?
P1 C19 1.794(3) . ?
P1 N2 1.634(3) . ?
N3 C12 1.492(5) . ?
N3 C15 1.493(5) . ?
N3 O3 1.287(4) . ?
O1 Eu1 2.315(2) . ?
N4 C10 1.479(4) . ?
N4 H4 0.861(13) . ?
C1 H1 1.0000 . ?
C1 C2 1.523(5) . ?
C1 C9 1.508(4) . ?
C1 N2 1.463(4) . ?
N1 C3 1.486(5) . ?
N1 C6 1.492(5) . ?
N1 O2 1.290(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C10 1.519(4) . ?
C18 C15 1.522(5) . ?
C19 C24 1.394(5) . ?
C19 C20 1.398(5) . ?
C3 C2 1.534(5) . ?
C3 C4 1.523(5) . ?
C3 C5 1.522(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.517(5) . ?
C6 C9 1.531(5) . ?
C6 C7 1.540(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.374(5) . ?
C21 C22 1.387(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.517(4) . ?
C11 C12 1.532(5) . ?
C10 H10 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 C13 1.528(6) . ?
C12 C14 1.530(6) . ?
C15 C16 1.540(6) . ?
C15 C17 1.514(5) . ?
C20 H20 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.390(6) . ?
C22 H22 0.9500 . ?
N2 H2 0.858(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Eu1 O1 2.315(2) 2_655 ?
Eu1 O6 2.395(3) 2_655 ?
Eu1 O6 2.395(3) . ?
Eu1 O5 2.410(5) 2_655 ?
Eu1 O5 2.410(5) . ?
Eu1 O4 2.456(5) 2_655 ?
Eu1 O4 2.456(5) . ?
Eu1 O4A 2.461(10) 2_655 ?
Eu1 O4A 2.461(10) . ?
Eu1 O5A 2.414(10) 2_655 ?
Eu1 O5A 2.414(10) . ?
O6 C31 1.252(4) . ?
O5 C28 1.252(6) . ?
O4 C26 1.257(7) . ?
C28 C27 1.384(7) . ?
C28 C29 1.530(7) . ?
C26 C27 1.399(8) . ?
C26 C25A 1.539(7) . ?
C27 H27 0.9500 . ?
F6 C29 1.323(6) . ?
F4 C29 1.336(7) . ?
F5 C29 1.352(7) . ?
C25A F1A 1.318(7) . ?
C25A F2A 1.333(7) . ?
C25A F3A 1.336(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.386(5) . ?
C32 C31 1.385(5) 2_655 ?
C31 C30 1.536(6) . ?
F9 C30 1.331(5) . ?
F8 C30 1.329(5) . ?
F7 C30 1.324(6) . ?
O4A C26A 1.262(11) . ?
C28A C27A 1.376(12) . ?
C28A O5A 1.252(11) . ?
C28A C29A 1.532(11) . ?
C26A C27A 1.396(12) . ?
C26A C25B 1.532(11) . ?
C27A H27A 0.9500 . ?
C25B F1B 1.324(9) . ?
C25B F2B 1.326(10) . ?
C25B F3B 1.341(10) . ?
F6A C29A 1.327(10) . ?
F4A C29A 1.333(10) . ?
F5A C29A 1.342(10) . ?

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 P1 N4 117.77(14) . . ?
O1 P1 C19 111.42(14) . . ?
O1 P1 N2 107.72(14) . . ?
N4 P1 C19 103.48(15) . . ?
N4 P1 N2 104.47(15) . . ?
N2 P1 C19 111.82(16) . . ?
C12 N3 C15 124.6(3) . . ?
O3 N3 C12 115.7(3) . . ?
O3 N3 C15 115.9(3) . . ?
P1 O1 Eu1 155.84(14) . . ?
P1 N4 H4 116(2) . . ?
C10 N4 P1 119.4(2) . . ?
C10 N4 H4 110(2) . . ?
C2 C1 H1 108.5 . . ?
C9 C1 H1 108.5 . . ?
C9 C1 C2 108.8(3) . . ?
N2 C1 H1 108.5 . . ?
N2 C1 C2 111.1(3) . . ?
N2 C1 C9 111.6(3) . . ?
C3 N1 C6 124.4(3) . . ?
O2 N1 C3 116.1(3) . . ?
O2 N1 C6 115.8(3) . . ?
H18A C18 H18B 107.9 . . ?
C10 C18 H18A 109.1 . . ?
C10 C18 H18B 109.1 . . ?
C10 C18 C15 112.4(3) . . ?
C15 C18 H18A 109.1 . . ?
C15 C18 H18B 109.1 . . ?
C24 C19 P1 118.9(3) . . ?
C24 C19 C20 119.6(3) . . ?
C20 C19 P1 121.5(3) . . ?
N1 C3 C2 108.7(3) . . ?
N1 C3 C4 107.4(3) . . ?
N1 C3 C5 109.9(3) . . ?
C4 C3 C2 109.5(3) . . ?
C5 C3 C2 111.6(3) . . ?
C5 C3 C4 109.7(3) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
N1 C6 C8 107.7(3) . . ?
N1 C6 C9 109.5(3) . . ?
N1 C6 C7 109.6(3) . . ?
C8 C6 C9 109.2(3) . . ?
C8 C6 C7 109.5(3) . . ?
C9 C6 C7 111.2(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C1 C2 C3 113.5(3) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
H11A C11 H11B 107.8 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.2(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
N4 C10 C18 112.3(3) . . ?
N4 C10 C11 110.2(3) . . ?
N4 C10 H10 108.5 . . ?
C18 C10 H10 108.5 . . ?
C11 C10 C18 108.6(3) . . ?
C11 C10 H10 108.5 . . ?
C1 C9 C6 114.9(3) . . ?
C1 C9 H9A 108.5 . . ?
C1 C9 H9B 108.5 . . ?
C6 C9 H9A 108.5 . . ?
C6 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C12 C11 109.8(3) . . ?
N3 C12 C13 109.0(3) . . ?
N3 C12 C14 107.9(3) . . ?
C13 C12 C11 111.9(3) . . ?
C13 C12 C14 109.0(4) . . ?
C14 C12 C11 109.2(3) . . ?
N3 C15 C18 109.5(3) . . ?
N3 C15 C16 109.6(3) . . ?
N3 C15 C17 107.2(3) . . ?
C18 C15 C16 110.8(3) . . ?
C17 C15 C18 110.3(3) . . ?
C17 C15 C16 109.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
P1 N2 H2 116(3) . . ?
C1 N2 P1 125.3(2) . . ?
C1 N2 H2 118(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 Eu1 O1 150.78(11) 2_655 . ?
O1 Eu1 O6 76.36(8) 2_655 2_655 ?
O1 Eu1 O6 76.36(8) . . ?
O1 Eu1 O6 80.30(8) 2_655 . ?
O1 Eu1 O6 80.30(8) . 2_655 ?
O1 Eu1 O5 78.2(3) . 2_655 ?
O1 Eu1 O5 78.2(3) 2_655 . ?
O1 Eu1 O5 111.5(3) . . ?
O1 Eu1 O5 111.5(3) 2_655 2_655 ?
O1 Eu1 O4 133.7(3) 2_655 . ?
O1 Eu1 O4 74.3(3) 2_655 2_655 ?
O1 Eu1 O4 133.7(3) . 2_655 ?
O1 Eu1 O4 74.3(3) . . ?
O1 Eu1 O4A 74.6(7) 2_655 2_655 ?
O1 Eu1 O4A 132.2(6) 2_655 . ?
O1 Eu1 O4A 74.6(7) . . ?
O1 Eu1 O4A 132.2(6) . 2_655 ?
O1 Eu1 O5A 73.5(7) 2_655 . ?
O1 Eu1 O5A 73.5(7) . 2_655 ?
O1 Eu1 O5A 115.0(8) 2_655 2_655 ?
O1 Eu1 O5A 115.0(8) . . ?
O6 Eu1 O6 73.46(13) 2_655 . ?
O6 Eu1 O5 141.7(3) . 2_655 ?
O6 Eu1 O5 141.7(3) 2_655 . ?
O6 Eu1 O5 74.4(3) 2_655 2_655 ?
O6 Eu1 O5 74.4(3) . . ?
O6 Eu1 O4 120.6(3) 2_655 2_655 ?
O6 Eu1 O4 120.6(3) . . ?
O6 Eu1 O4 146.0(3) 2_655 . ?
O6 Eu1 O4 146.0(3) . 2_655 ?
O6 Eu1 O4A 114.8(7) 2_655 2_655 ?
O6 Eu1 O4A 114.8(7) . . ?
O6 Eu1 O4A 150.2(6) . 2_655 ?
O6 Eu1 O4A 150.2(6) 2_655 . ?
O6 Eu1 O5A 72.7(7) 2_655 2_655 ?
O6 Eu1 O5A 72.7(7) . . ?
O6 Eu1 O5A 137.6(7) 2_655 . ?
O6 Eu1 O5A 137.6(7) . 2_655 ?
O5 Eu1 O5 142.5(6) 2_655 . ?
O5 Eu1 O4 70.3(4) . . ?
O5 Eu1 O4 78.5(5) . 2_655 ?
O5 Eu1 O4 70.3(4) 2_655 2_655 ?
O5 Eu1 O4 78.5(5) 2_655 . ?
O4 Eu1 O4 66.9(6) . 2_655 ?
O4A Eu1 O4A 73.1(14) . 2_655 ?
O5A Eu1 O4A 69.4(9) 2_655 2_655 ?
O5A Eu1 O4A 84.8(11) . 2_655 ?
O5A Eu1 O4A 84.8(11) 2_655 . ?
O5A Eu1 O4A 69.4(9) . . ?
O5A Eu1 O5A 148.0(13) . 2_655 ?
C31 O6 Eu1 133.2(3) . . ?
C28 O5 Eu1 134.6(8) . . ?
C26 O4 Eu1 131.9(7) . . ?
O5 C28 C27 128.9(9) . . ?
O5 C28 C29 112.4(8) . . ?
C27 C28 C29 118.6(7) . . ?
O4 C26 C27 129.6(7) . . ?
O4 C26 C25A 115.2(6) . . ?
C27 C26 C25A 115.2(6) . . ?
C28 C27 C26 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
F6 C29 C28 110.7(10) . . ?
F6 C29 F4 108.6(12) . . ?
F6 C29 F5 106.2(10) . . ?
F4 C29 C28 114.7(17) . . ?
F4 C29 F5 106.1(11) . . ?
F5 C29 C28 110.1(10) . . ?
F1A C25A C26 111.5(5) . . ?
F1A C25A F2A 105.9(7) . . ?
F1A C25A F3A 109.5(7) . . ?
F2A C25A C26 111.6(7) . . ?
F2A C25A F3A 107.2(7) . . ?
F3A C25A C26 111.0(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C32 H32 118.8 2_655 . ?
C31 C32 H32 118.8 . . ?
C31 C32 C31 122.3(5) 2_655 . ?
O6 C31 C32 128.9(4) . . ?
O6 C31 C30 113.4(4) . . ?
C32 C31 C30 117.6(4) . . ?
F9 C30 C31 110.8(4) . . ?
F8 C30 C31 113.3(4) . . ?
F8 C30 F9 105.8(4) . . ?
F7 C30 C31 112.3(4) . . ?
F7 C30 F9 106.5(4) . . ?
F7 C30 F8 107.7(4) . . ?
C26A O4A Eu1 134.9(15) . . ?
C27A C28A C29A 115.2(16) . . ?
O5A C28A C27A 128(2) . . ?
O5A C28A C29A 117.0(18) . . ?
O4A C26A C27A 128.2(16) . . ?
O4A C26A C25B 112.8(12) . . ?
C27A C26A C25B 119.0(13) . . ?
C28A C27A C26A 120.7(16) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
F1B C25B C26A 114.0(12) . . ?
F1B C25B F2B 106.5(14) . . ?
F1B C25B F3B 107.9(12) . . ?
F2B C25B C26A 116.1(14) . . ?
F2B C25B F3B 103.1(13) . . ?
F3B C25B C26A 108.5(9) . . ?
C28A O5A Eu1 137.6(19) . . ?
F6A C29A C28A 115(2) . . ?
F6A C29A F4A 109(3) . . ?
F6A C29A F5A 106(2) . . ?
F4A C29A C28A 111(4) . . ?
F4A C29A F5A 107(2) . . ?
F5A C29A C28A 109(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.858(14) 2.21(3) 2.994(12) 151(5) .
N2 H2 O4A 0.858(14) 2.32(4) 3.08(3) 147(5) .
N4 H4 O2 0.861(13) 2.113(17) 2.945(4) 163(3) 3_554

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 N4 C10 C18 85.6(3) . . . . ?
P1 N4 C10 C11 -153.1(2) . . . . ?
P1 C19 C24 C23 177.2(3) . . . . ?
P1 C19 C20 C21 -175.7(3) . . . . ?
O1 P1 N4 C10 -60.4(3) . . . . ?
O1 P1 C19 C24 13.8(3) . . . . ?
O1 P1 C19 C20 -168.9(3) . . . . ?
O1 P1 N2 C1 -174.1(3) . . . . ?
N4 P1 O1 Eu1 142.1(3) . . . . ?
N4 P1 C19 C24 141.2(3) . . . . ?
N4 P1 C19 C20 -41.4(3) . . . . ?
N4 P1 N2 C1 59.9(3) . . . . ?
N1 C3 C2 C1 48.8(4) . . . . ?
N1 C6 C9 C1 -44.3(4) . . . . ?
C19 P1 O1 Eu1 -98.6(4) . . . . ?
C19 P1 N4 C10 176.2(2) . . . . ?
C19 P1 N2 C1 -51.4(3) . . . . ?
C19 C24 C23 C22 -0.8(7) . . . . ?
C3 N1 C6 C8 155.7(3) . . . . ?
C3 N1 C6 C9 37.0(4) . . . . ?
C3 N1 C6 C7 -85.2(4) . . . . ?
C24 C19 C20 C21 1.7(5) . . . . ?
C24 C23 C22 C21 0.2(8) . . . . ?
C8 C6 C9 C1 -162.0(3) . . . . ?
C6 N1 C3 C2 -39.5(4) . . . . ?
C6 N1 C3 C4 -157.8(3) . . . . ?
C6 N1 C3 C5 82.9(4) . . . . ?
C2 C1 C9 C6 57.3(4) . . . . ?
C2 C1 N2 P1 -132.2(3) . . . . ?
O2 N1 C3 C2 163.1(3) . . . . ?
O2 N1 C3 C4 44.7(4) . . . . ?
O2 N1 C3 C5 -74.5(4) . . . . ?
O2 N1 C6 C8 -46.8(4) . . . . ?
O2 N1 C6 C9 -165.5(3) . . . . ?
O2 N1 C6 C7 72.3(4) . . . . ?
C10 C18 C15 N3 -48.5(4) . . . . ?
C10 C18 C15 C16 72.5(4) . . . . ?
C10 C18 C15 C17 -166.3(3) . . . . ?
C10 C11 C12 N3 44.8(4) . . . . ?
C10 C11 C12 C13 -76.4(4) . . . . ?
C10 C11 C12 C14 162.9(3) . . . . ?
C9 C1 C2 C3 -59.6(4) . . . . ?
C9 C1 N2 P1 106.2(3) . . . . ?
C7 C6 C9 C1 77.0(4) . . . . ?
C12 N3 C15 C18 36.6(5) . . . . ?
C12 N3 C15 C16 -85.2(4) . . . . ?
C12 N3 C15 C17 156.3(4) . . . . ?
C12 C11 C10 N4 176.1(3) . . . . ?
C12 C11 C10 C18 -60.5(4) . . . . ?
C15 N3 C12 C11 -34.6(5) . . . . ?
C15 N3 C12 C13 88.3(4) . . . . ?
C15 N3 C12 C14 -153.5(4) . . . . ?
C15 C18 C10 N4 -175.4(3) . . . . ?
C15 C18 C10 C11 62.5(4) . . . . ?
C20 C19 C24 C23 -0.2(6) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C4 C3 C2 C1 165.9(3) . . . . ?
C22 C21 C20 C19 -2.2(6) . . . . ?
N2 P1 O1 Eu1 24.4(4) . . . . ?
N2 P1 N4 C10 59.1(3) . . . . ?
N2 P1 C19 C24 -106.9(3) . . . . ?
N2 P1 C19 C20 70.5(3) . . . . ?
N2 C1 C2 C3 177.2(3) . . . . ?
N2 C1 C9 C6 -179.9(3) . . . . ?
C5 C3 C2 C1 -72.5(4) . . . . ?
Eu1 O6 C31 C32 0.1(5) . . . . ?
Eu1 O6 C31 C30 178.4(2) . . . . ?
Eu1 O5 C28 C27 -17.6(12) . . . . ?
Eu1 O5 C28 C29 165.4(9) . . . . ?
Eu1 O4 C26 C27 18.5(9) . . . . ?
Eu1 O4 C26 C25A -163.0(8) . . . . ?
Eu1 O4A C26A C27A 9(2) . . . . ?
Eu1 O4A C26A C25B -171(2) . . . . ?
O3 N3 C12 C11 168.6(3) . . . . ?
O3 N3 C12 C13 -68.4(4) . . . . ?
O3 N3 C12 C14 49.7(4) . . . . ?
O3 N3 C15 C18 -166.7(3) . . . . ?
O3 N3 C15 C16 71.5(4) . . . . ?
O3 N3 C15 C17 -47.0(4) . . . . ?
O6 C31 C30 F9 -79.9(5) . . . . ?
O6 C31 C30 F8 161.4(4) . . . . ?
O6 C31 C30 F7 39.1(5) . . . . ?
O5 C28 C27 C26 -0.5(7) . . . . ?
O5 C28 C29 F6 -57.2(13) . . . . ?
O5 C28 C29 F4 179.5(15) . . . . ?
O5 C28 C29 F5 60.0(12) . . . . ?
O4 C26 C27 C28 -0.5(3) . . . . ?
O4 C26 C25A F1A 124.6(7) . . . . ?
O4 C26 C25A F2A 6.5(7) . . . . ?
O4 C26 C25A F3A -113.1(8) . . . . ?
C27 C28 C29 F6 125.5(12) . . . . ?
C27 C28 C29 F4 2.2(16) . . . . ?
C27 C28 C29 F5 -117.4(11) . . . . ?
C27 C26 C25A F1A -56.7(7) . . . . ?
C27 C26 C25A F2A -174.8(6) . . . . ?
C27 C26 C25A F3A 65.7(7) . . . . ?
C29 C28 C27 C26 176.3(3) . . . . ?
C25A C26 C27 C28 -179.0(4) . . . . ?
C32 C31 C30 F9 98.6(4) . . . . ?
C32 C31 C30 F8 -20.2(5) . . . . ?
C32 C31 C30 F7 -142.5(4) . . . . ?
C31 C32 C31 O6 -0.1(3) 2_655 . . . ?
C31 C32 C31 C30 -178.3(3) 2_655 . . . ?
O4A C26A C27A C28A 1.0(5) . . . . ?
O4A C26A C25B F1B 145.1(15) . . . . ?
O4A C26A C25B F2B 20.8(14) . . . . ?
O4A C26A C25B F3B -94.6(13) . . . . ?
C27A C28A O5A Eu1 -9(2) . . . . ?
C27A C28A C29A F6A 134(3) . . . . ?
C27A C28A C29A F4A 9(3) . . . . ?
C27A C28A C29A F5A -108(3) . . . . ?
C27A C26A C25B F1B -34.5(15) . . . . ?
C27A C26A C25B F2B -158.9(14) . . . . ?
C27A C26A C25B F3B 85.7(13) . . . . ?
C25B C26A C27A C28A -179.4(3) . . . . ?
O5A C28A C27A C26A -1.2(6) . . . . ?
O5A C28A C29A F6A -46(3) . . . . ?
O5A C28A C29A F4A -171(3) . . . . ?
O5A C28A C29A F5A 72(3) . . . . ?
C29A C28A C27A C26A 179.2(3) . . . . ?
C29A C28A O5A Eu1 170(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.815(9)
2 0.185(9)

####################################################################### 
# 
# 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_yn279
_database_code_depnum_ccdc_archive 'CCDC 2501505'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2026-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H43 Cu F12 N4 O7 P'
_chemical_formula_sum            'C34 H43 Cu F12 N4 O7 P'
_chemical_formula_weight         942.23
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   38.926(2)
_cell_length_b                   12.0395(6)
_cell_length_c                   20.6680(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.217(4)
_cell_angle_gamma                90
_cell_volume                     9029.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            192100
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.643
_diffrn_reflns_theta_min         3.868
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7492
_reflns_number_total             8906
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'Bruker Saint (Bruker AXS, 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.000210(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     509
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.130
_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)+(0.0566P)²+50.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30A-F7A \\sim C30A-F8A \\sim C30A-F9A \\sim C30B-F7B \\sim C30B-F8B \\sim
C30B-F9B
 with sigma of 0.01
 C34A-F10A \\sim C34A-F11A \\sim C34A-F12A \\sim C34B-F10B \\sim C34B-F11B
\\sim C34B-F12B
 with sigma of 0.01
 C31A-O6A \\sim C31B-O6B \\sim C33A-O7A \\sim C33B-O7B
 with sigma of 0.02
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A \\sim F7B-F8B \\sim F7B-F9B \\sim F8B-F9B
 with sigma of 0.02
 F10A-F11A \\sim F10A-F12A \\sim F11A-F12A \\sim F10B-F11B \\sim F10B-F12B
\\sim F11B-F12B
 with sigma of 0.02
 C34A-C33A \\sim C34B-C33B \\sim C30A-C31A \\sim C30B-C31B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B \\sim C32A-C33A \\sim C32B-C33B
 with sigma of 0.02
 F4B-F5B \\sim F4B-F6B \\sim F5B-F6B
 with sigma of 0.02
 C29A-F4A \\sim C29A-F5A \\sim C29A-F6A \\sim C29B-F4B \\sim C29B-F5B \\sim
C29B-F6B
 with sigma of 0.01
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A \\sim F4B-F5B \\sim F4B-F6B \\sim F5B-F6B
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A \\sim F1B-F2B \\sim F1B-F3B \\sim F2B-F3B
\\sim F1C-F2C \\sim F1C-F3C
 \\sim F2C-F3C
 with sigma of 0.02
 C25-F1A \\sim C25-F2A \\sim C25-F3A \\sim C25-F1B \\sim C25-F2B \\sim C25-F3B
\\sim C25-F1C \\sim C25-F2C
 \\sim C25-F3C
 with sigma of 0.008
3. Restrained planarity
 C26, C27A, C28A, C29A, O4, O5A, C25
 with sigma of 0.1
 C26, C27B, C28B, C29B, O4, O5B, C25
 with sigma of 0.1
 C30B, C31B, C32B, C33B, C34B, O6B, O7B
 with sigma of 0.1
 C30A, C31A, C32A, C33A, C34A, O6A, O7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C30A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F8B) \\sim Ueq,
Uanis(F9B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C34A) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11A) \\sim Ueq,
Uanis(F12A) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(F10B) \\sim Ueq,
Uanis(F11B) \\sim Ueq, Uanis(F12B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C33A) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7B)
\\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(C31B) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O6B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(F4B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B) \\sim Ueq,
Uanis(C29B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O5B)
\\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(O4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F1B)
\\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F1C) \\sim Ueq,
Uanis(F2C) \\sim Ueq, Uanis(F3C) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(F7A) = Uanis(F7B)
Uanis(F8A) = Uanis(F8B)
Uanis(F9A) = Uanis(F9B)
Uanis(F10A) = Uanis(F10B)
Uanis(F11A) = Uanis(F11B)
Uanis(F12A) = Uanis(F12B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(O6A) = Uanis(O6B)
Uanis(O7A) = Uanis(O7B)
Uanis(F1A) = Uanis(F1B) = Uanis(F1C)
Uanis(F2A) = Uanis(F2B) = Uanis(F2C)
Uanis(F3A) = Uanis(F3B) = Uanis(F3C)
Uanis(F4A) = Uanis(F4B)
Uanis(F5A) = Uanis(F5B)
Uanis(F6A) = Uanis(F6B)
Uanis(C29A) = Uanis(C29B)
Uanis(C28A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
Uanis(O5A) = Uanis(O5B)
5. Others
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.0001
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(C29B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O5B)=1-
 FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O5A)=
 FVAR(1)
 Sof(C30B)=Sof(C31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(C34B)=Sof(F7B)=Sof(F8B)=
 Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(O6B)=Sof(O7B)=1-FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(O6A)=Sof(O7A)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(3)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(4)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C13(H13A,H13B), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C20(H20), C23(H23), C21(H21), C27A(H27A), C27B(H27B),
 C32A(H32A), C32B(H32B)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.06969(2) 0.29990(4) 0.07016(2) 0.02637(14) Uani 1 1 d . . . . .
P1 P 0.13626(2) 0.09334(6) 0.13828(3) 0.02098(18) Uani 1 1 d . . . . .
O3 O 0.10884(6) 0.17000(19) 0.09008(10) 0.0273(5) Uani 1 1 d . . . . .
O1 O 0.17511(6) -0.0258(2) -0.15082(11) 0.0356(6) Uani 1 1 d . . . . .
O2 O 0.25637(6) 0.4814(2) 0.32311(12) 0.0358(5) Uani 1 1 d . . . . .
N3 N 0.15888(7) 0.1346(2) 0.21720(12) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.17279(7) -0.0032(2) -0.09166(12) 0.0264(6) Uani 1 1 d . . . . .
N2 N 0.23466(7) 0.3968(2) 0.30601(13) 0.0270(5) Uani 1 1 d . . . . .
C5 C 0.16254(8) 0.0729(3) 0.03205(14) 0.0231(6) Uani 1 1 d . . . . .
H5 H 0.1467 0.1379 0.0096 0.028 Uiso 1 1 calc R U . . .
C4 C 0.19971(8) 0.0843(3) 0.02412(14) 0.0289(7) Uani 1 1 d . . . . .
H4A H 0.2156 0.0219 0.0489 0.035 Uiso 1 1 calc R U . . .
H4B H 0.2114 0.1540 0.0470 0.035 Uiso 1 1 calc R U . . .
C10 C 0.25034(8) 0.2935(3) 0.28803(15) 0.0282(7) Uani 1 1 d . . . . .
C14 C 0.18385(8) 0.2300(3) 0.23291(14) 0.0245(6) Uani 1 1 d . . . . .
H14 H 0.1834 0.2634 0.1883 0.029 Uiso 1 1 calc R U . . .
C6 C 0.14419(8) -0.0335(3) -0.00438(15) 0.0254(6) Uani 1 1 d . . . . .
H6A H 0.1201 -0.0419 0.0013 0.030 Uiso 1 1 calc R U . . .
H6B H 0.1597 -0.0976 0.0186 0.030 Uiso 1 1 calc R U . . .
C13 C 0.22331(8) 0.1965(3) 0.27589(15) 0.0278(7) Uani 1 1 d . . . . .
H13A H 0.2311 0.1359 0.2517 0.033 Uiso 1 1 calc R U . . .
H13B H 0.2242 0.1675 0.3213 0.033 Uiso 1 1 calc R U . . .
C19 C 0.11381(8) -0.0310(3) 0.15068(15) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.25927(10) 0.3168(3) 0.22262(17) 0.0376(8) Uani 1 1 d . . . . .
H12A H 0.2730 0.2539 0.2138 0.056 Uiso 1 1 calc R U . . .
H12B H 0.2743 0.3843 0.2296 0.056 Uiso 1 1 calc R U . . .
H12C H 0.2363 0.3271 0.1828 0.056 Uiso 1 1 calc R U . . .
C15 C 0.17194(8) 0.3173(3) 0.27342(16) 0.0285(7) Uani 1 1 d . . . . .
H15A H 0.1741 0.2860 0.3190 0.034 Uiso 1 1 calc R U . . .
H15B H 0.1457 0.3354 0.2480 0.034 Uiso 1 1 calc R U . . .
C1 C 0.19827(8) 0.0853(3) -0.05088(15) 0.0292(7) Uani 1 1 d . . . . .
C7 C 0.13792(8) -0.0362(3) -0.08214(15) 0.0269(6) Uani 1 1 d . . . . .
C22 C 0.07713(13) -0.2195(4) 0.1698(2) 0.0567(12) Uani 1 1 d . . . . .
H22 H 0.0644 -0.2830 0.1770 0.068 Uiso 1 1 calc R U . . .
C11 C 0.28574(9) 0.2677(3) 0.34979(18) 0.0366(8) Uani 1 1 d . . . . .
H11A H 0.2800 0.2615 0.3921 0.055 Uiso 1 1 calc R U . . .
H11B H 0.3036 0.3277 0.3553 0.055 Uiso 1 1 calc R U . . .
H11C H 0.2962 0.1975 0.3415 0.055 Uiso 1 1 calc R U . . .
C3 C 0.18515(11) 0.1977(3) -0.08592(17) 0.0409(9) Uani 1 1 d . . . . .
H3A H 0.1618 0.2177 -0.0813 0.061 Uiso 1 1 calc R U . . .
H3B H 0.1817 0.1925 -0.1352 0.061 Uiso 1 1 calc R U . . .
H3C H 0.2037 0.2546 -0.0637 0.061 Uiso 1 1 calc R U . . .
C24 C 0.13209(10) -0.1098(3) 0.20084(16) 0.0331(7) Uani 1 1 d . . . . .
H24 H 0.1573 -0.0992 0.2287 0.040 Uiso 1 1 calc R U . . .
C20 C 0.07702(9) -0.0492(3) 0.10933(18) 0.0364(8) Uani 1 1 d . . . . .
H20 H 0.0642 0.0030 0.0744 0.044 Uiso 1 1 calc R U . . .
C8 C 0.12858(10) -0.1543(3) -0.10930(18) 0.0389(8) Uani 1 1 d . . . . .
H8A H 0.1498 -0.2029 -0.0867 0.058 Uiso 1 1 calc R U . . .
H8B H 0.1227 -0.1551 -0.1596 0.058 Uiso 1 1 calc R U . . .
H8C H 0.1073 -0.1809 -0.0991 0.058 Uiso 1 1 calc R U . . .
C23 C 0.11380(12) -0.2032(3) 0.21026(19) 0.0464(10) Uani 1 1 d . . . . .
H23 H 0.1265 -0.2563 0.2446 0.056 Uiso 1 1 calc R U . . .
C17 C 0.19005(11) 0.4914(4) 0.3444(2) 0.0497(10) Uani 1 1 d . . . . .
H17A H 0.2042 0.5605 0.3507 0.075 Uiso 1 1 calc R U . . .
H17B H 0.1991 0.4479 0.3874 0.075 Uiso 1 1 calc R U . . .
H17C H 0.1639 0.5090 0.3332 0.075 Uiso 1 1 calc R U . . .
C16 C 0.19452(9) 0.4242(3) 0.28520(17) 0.0317(7) Uani 1 1 d . . . . .
C18 C 0.18286(11) 0.4944(3) 0.2192(2) 0.0495(10) Uani 1 1 d . . . . .
H18A H 0.1569 0.5151 0.2059 0.074 Uiso 1 1 calc R U . . .
H18B H 0.1862 0.4514 0.1817 0.074 Uiso 1 1 calc R U . . .
H18C H 0.1980 0.5617 0.2276 0.074 Uiso 1 1 calc R U . . .
C2 C 0.23639(9) 0.0587(4) -0.05169(17) 0.0452(10) Uani 1 1 d . . . . .
H2A H 0.2544 0.1109 -0.0215 0.068 Uiso 1 1 calc R U . . .
H2B H 0.2360 0.0653 -0.0992 0.068 Uiso 1 1 calc R U . . .
H2C H 0.2432 -0.0173 -0.0349 0.068 Uiso 1 1 calc R U . . .
C9 C 0.10697(9) 0.0429(3) -0.12418(16) 0.0350(8) Uani 1 1 d . . . . .
H9A H 0.0833 0.0149 -0.1243 0.053 Uiso 1 1 calc R U . . .
H9B H 0.1063 0.0472 -0.1720 0.053 Uiso 1 1 calc R U . . .
H9C H 0.1116 0.1169 -0.1031 0.053 Uiso 1 1 calc R U . . .
C21 C 0.05909(11) -0.1436(4) 0.1192(2) 0.0526(11) Uani 1 1 d . . . . .
H21 H 0.0341 -0.1560 0.0906 0.063 Uiso 1 1 calc R U . . .
N4 N 0.16853(7) 0.0719(2) 0.10625(12) 0.0231(5) Uani 1 1 d . . . . .
O4 O 0.07859(6) 0.3638(2) 0.16231(11) 0.0313(5) Uani 1 1 d . U . . .
C26 C 0.06110(9) 0.3380(3) 0.20076(18) 0.0362(8) Uani 1 1 d . U . . .
C27A C 0.0389(3) 0.2472(11) 0.1977(6) 0.0367(14) Uani 0.453(3) 1 d . U P A 1
H27A H 0.0327 0.2272 0.2366 0.044 Uiso 0.453(3) 1 calc R U P A 1
C28A C 0.0260(3) 0.1868(9) 0.1380(5) 0.0297(13) Uani 0.453(3) 1 d . U P A 1
C29A C -0.0031(2) 0.1007(7) 0.1334(4) 0.0403(13) Uani 0.453(3) 1 d D U P A 1
F4A F -0.0165(5) 0.0491(13) 0.0723(6) 0.0550(12) Uani 0.453(3) 1 d D U P A 1
F5A F -0.03154(18) 0.1465(6) 0.1460(4) 0.0734(15) Uani 0.453(3) 1 d D U P A 1
F6A F 0.01046(16) 0.0276(5) 0.1845(3) 0.0708(11) Uani 0.453(3) 1 d D U P A 1
O5A O 0.0332(4) 0.1990(12) 0.0833(6) 0.0275(12) Uani 0.453(3) 1 d . U P A 1
C27B C 0.0316(3) 0.2617(9) 0.1834(5) 0.0367(14) Uani 0.547(3) 1 d . U P A 2
H27B H 0.0202 0.2494 0.2163 0.044 Uiso 0.547(3) 1 calc R U P A 2
C28B C 0.0183(2) 0.2032(7) 0.1210(4) 0.0297(13) Uani 0.547(3) 1 d . U P A 2
C29B C -0.01479(17) 0.1243(6) 0.1088(3) 0.0403(13) Uani 0.547(3) 1 d D U P A 2
F4B F -0.0120(4) 0.0331(10) 0.0736(5) 0.0550(12) Uani 0.547(3) 1 d D U P A 2
F5B F -0.01812(17) 0.0877(5) 0.1677(3) 0.0734(15) Uani 0.547(3) 1 d D U P A 2
F6B F -0.04557(13) 0.1782(4) 0.0730(3) 0.0708(11) Uani 0.547(3) 1 d D U P A 2
O5B O 0.0287(3) 0.2089(9) 0.0706(5) 0.0275(12) Uani 0.547(3) 1 d . U P A 2
C30A C 0.14053(19) 0.5119(6) 0.0124(3) 0.0381(13) Uani 0.505(5) 1 d D U P A 1
C31A C 0.1088(3) 0.4314(10) 0.0048(10) 0.030(2) Uani 0.505(5) 1 d D U P A 1
C32A C 0.0889(5) 0.3864(14) -0.0597(10) 0.029(2) Uani 0.505(5) 1 d D U P A 1
H32A H 0.0956 0.4077 -0.0978 0.034 Uiso 0.505(5) 1 calc R U P A 1
C33A C 0.0595(7) 0.312(3) -0.0727(11) 0.0281(19) Uani 0.505(5) 1 d D U P A 1
C34A C 0.0390(4) 0.2782(10) -0.1486(9) 0.0351(8) Uani 0.505(5) 1 d D U P A 1
F7A F 0.1404(2) 0.5951(6) 0.0534(4) 0.0614(15) Uani 0.505(5) 1 d D U P A 1
F8A F 0.17301(17) 0.4602(7) 0.0416(4) 0.0661(14) Uani 0.505(5) 1 d D U P A 1
F9A F 0.13938(19) 0.5550(6) -0.0474(3) 0.0626(14) Uani 0.505(5) 1 d D U P A 1
F10A F 0.0593(5) 0.2698(13) -0.1886(13) 0.0392(15) Uani 0.505(5) 1 d D U P A 1
F11A F 0.0216(4) 0.1813(9) -0.1530(9) 0.0410(17) Uani 0.505(5) 1 d D U P A 1
F12A F 0.0131(3) 0.3560(9) -0.1764(9) 0.0418(18) Uani 0.505(5) 1 d D U P A 1
O6A O 0.1039(11) 0.413(3) 0.0608(14) 0.029(2) Uani 0.505(5) 1 d D U P A 1
O7A O 0.0477(11) 0.265(3) -0.031(2) 0.027(2) Uani 0.505(5) 1 d D U P A 1
C30B C 0.1490(2) 0.4695(6) 0.0148(3) 0.0381(13) Uani 0.495(5) 1 d D U P A 2
C31B C 0.1132(3) 0.4056(10) 0.0043(10) 0.030(2) Uani 0.495(5) 1 d D U P A 2
C32B C 0.0948(5) 0.3661(14) -0.0621(10) 0.029(2) Uani 0.495(5) 1 d D U P A 2
H32B H 0.1037 0.3798 -0.0986 0.034 Uiso 0.495(5) 1 calc R U P A 2
C33B C 0.0625(7) 0.305(3) -0.0736(11) 0.0281(19) Uani 0.495(5) 1 d D U P A 2
C34B C 0.0385(4) 0.2728(10) -0.1479(9) 0.0351(8) Uani 0.495(5) 1 d D U P A 2
F7B F 0.1535(2) 0.5592(6) 0.0543(4) 0.0614(15) Uani 0.495(5) 1 d D U P A 2
F8B F 0.17770(17) 0.4042(7) 0.0482(4) 0.0661(14) Uani 0.495(5) 1 d D U P A 2
F9B F 0.15274(19) 0.5010(6) -0.0441(3) 0.0626(14) Uani 0.495(5) 1 d D U P A 2
F10B F 0.0574(5) 0.2902(13) -0.1895(13) 0.0392(15) Uani 0.495(5) 1 d D U P A 2
F11B F 0.0289(4) 0.1661(9) -0.1522(10) 0.0410(17) Uani 0.495(5) 1 d D U P A 2
F12B F 0.0076(3) 0.3337(9) -0.1732(9) 0.0418(18) Uani 0.495(5) 1 d D U P A 2
O6B O 0.1065(11) 0.398(3) 0.0592(14) 0.029(2) Uani 0.495(5) 1 d D U P A 2
O7B O 0.0488(12) 0.280(3) -0.029(2) 0.027(2) Uani 0.495(5) 1 d D U P A 2
C25 C 0.06894(8) 0.4108(3) 0.26478(17) 0.0411(8) Uani 1 1 d D U . . .
F1A F 0.08614(17) 0.5093(4) 0.2570(3) 0.0354(8) Uani 0.365(2) 1 d D U P B 1
F2A F 0.03932(16) 0.4464(7) 0.2751(4) 0.0549(11) Uani 0.365(2) 1 d D U P B 1
F3A F 0.09308(19) 0.3657(6) 0.3197(3) 0.0582(12) Uani 0.365(2) 1 d D U P B 1
F1B F 0.10368(14) 0.3939(6) 0.3091(3) 0.0354(8) Uani 0.337(2) 1 d D U P B 2
F2B F 0.0641(3) 0.5168(4) 0.2486(3) 0.0549(11) Uani 0.337(2) 1 d D U P B 2
F3B F 0.0485(2) 0.3851(8) 0.3037(4) 0.0582(12) Uani 0.337(2) 1 d D U P B 2
F1C F 0.04266(18) 0.4883(6) 0.2502(3) 0.0354(8) Uani 0.299(2) 1 d D U P B 3
F2C F 0.0641(3) 0.3545(6) 0.3189(4) 0.0549(11) Uani 0.299(2) 1 d D U P B 3
F3C F 0.10171(17) 0.4566(9) 0.2912(4) 0.0582(12) Uani 0.299(2) 1 d D U P B 3
H3 H 0.1567(10) 0.107(3) 0.2529(19) 0.032(9) Uiso 1 1 d . . . . .
H4 H 0.1860(10) 0.040(3) 0.1292(19) 0.027(9) Uiso 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
Cu1 O3 2.118(2) . ?
Cu1 O4 1.965(2) . ?
Cu1 O5A 1.962(14) . ?
Cu1 O5B 1.939(12) . ?
Cu1 O6A 1.96(4) . ?
Cu1 O7A 1.99(4) . ?
Cu1 O6B 1.93(4) . ?
Cu1 O7B 1.93(4) . ?
P1 O3 1.488(2) . ?
P1 N3 1.626(2) . ?
P1 C19 1.798(3) . ?
P1 N4 1.638(2) . ?
O1 N1 1.287(3) . ?
O2 N2 1.288(3) . ?
N3 C14 1.463(4) . ?
N3 H3 0.84(4) . ?
N1 C1 1.492(4) . ?
N1 C7 1.494(4) . ?
N2 C10 1.491(4) . ?
N2 C16 1.500(4) . ?
C5 H5 1.0000 . ?
C5 C4 1.520(4) . ?
C5 C6 1.525(4) . ?
C5 N4 1.465(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C1 1.531(4) . ?
C10 C13 1.531(4) . ?
C10 C12 1.539(4) . ?
C10 C11 1.533(4) . ?
C14 H14 1.0000 . ?
C14 C13 1.524(4) . ?
C14 C15 1.518(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.536(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C19 C24 1.396(5) . ?
C19 C20 1.394(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(4) . ?
C1 C3 1.532(5) . ?
C1 C2 1.524(4) . ?
C7 C8 1.523(5) . ?
C7 C9 1.535(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C22 C21 1.375(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 H23 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.529(5) . ?
C16 C18 1.527(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21 0.9500 . ?
N4 H4 0.78(4) . ?
O4 C26 1.258(4) . ?
C26 C27A 1.381(14) . ?
C26 C27B 1.410(11) . ?
C26 C25 1.523(5) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.362(17) . ?
C28A C29A 1.514(14) . ?
C28A O5A 1.267(17) . ?
C29A F4A 1.332(7) . ?
C29A F5A 1.344(6) . ?
C29A F6A 1.328(6) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.395(13) . ?
C28B C29B 1.547(11) . ?
C28B O5B 1.247(14) . ?
C29B F4B 1.342(6) . ?
C29B F5B 1.344(6) . ?
C29B F6B 1.327(6) . ?
C30A C31A 1.534(11) . ?
C30A F7A 1.313(6) . ?
C30A F8A 1.341(6) . ?
C30A F9A 1.327(6) . ?
C31A C32A 1.387(11) . ?
C31A O6A 1.258(11) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.402(11) . ?
C33A C34A 1.534(11) . ?
C33A O7A 1.253(12) . ?
C34A F10A 1.338(6) . ?
C34A F11A 1.335(6) . ?
C34A F12A 1.343(6) . ?
C30B C31B 1.535(11) . ?
C30B F7B 1.327(6) . ?
C30B F8B 1.337(6) . ?
C30B F9B 1.332(6) . ?
C31B C32B 1.384(11) . ?
C31B O6B 1.257(11) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.400(11) . ?
C33B C34B 1.532(11) . ?
C33B O7B 1.253(12) . ?
C34B F10B 1.336(6) . ?
C34B F11B 1.332(6) . ?
C34B F12B 1.342(6) . ?
C25 F1A 1.399(5) . ?
C25 F2A 1.318(5) . ?
C25 F3A 1.302(5) . ?
C25 F1B 1.346(5) . ?
C25 F2B 1.315(5) . ?
C25 F3B 1.356(5) . ?
C25 F1C 1.336(5) . ?
C25 F2C 1.377(5) . ?
C25 F3C 1.313(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O3 103.81(9) . . ?
O4 Cu1 O7A 162.9(10) . . ?
O5A Cu1 O3 91.3(4) . . ?
O5A Cu1 O4 89.5(4) . . ?
O5A Cu1 O6A 174.1(9) . . ?
O5A Cu1 O7A 87.4(10) . . ?
O5B Cu1 O3 96.7(3) . . ?
O5B Cu1 O4 94.2(3) . . ?
O6A Cu1 O3 93.8(9) . . ?
O6A Cu1 O4 86.3(8) . . ?
O6A Cu1 O7A 95.4(12) . . ?
O7A Cu1 O3 93.0(10) . . ?
O6B Cu1 O3 87.7(9) . . ?
O6B Cu1 O4 89.8(8) . . ?
O6B Cu1 O5B 173.1(10) . . ?
O6B Cu1 O7B 89.8(13) . . ?
O7B Cu1 O3 96.3(10) . . ?
O7B Cu1 O4 159.8(10) . . ?
O7B Cu1 O5B 84.5(11) . . ?
O3 P1 N3 118.63(14) . . ?
O3 P1 C19 110.14(14) . . ?
O3 P1 N4 107.23(12) . . ?
N3 P1 C19 103.06(13) . . ?
N3 P1 N4 103.73(13) . . ?
N4 P1 C19 114.18(14) . . ?
P1 O3 Cu1 151.61(13) . . ?
P1 N3 H3 125(2) . . ?
C14 N3 P1 122.51(19) . . ?
C14 N3 H3 113(3) . . ?
O1 N1 C1 115.2(2) . . ?
O1 N1 C7 116.6(2) . . ?
C1 N1 C7 124.5(2) . . ?
O2 N2 C10 116.2(2) . . ?
O2 N2 C16 114.6(3) . . ?
C10 N2 C16 126.2(2) . . ?
C4 C5 H5 109.2 . . ?
C4 C5 C6 108.5(2) . . ?
C6 C5 H5 109.2 . . ?
N4 C5 H5 109.2 . . ?
N4 C5 C4 108.5(2) . . ?
N4 C5 C6 112.2(2) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C5 C4 C1 115.0(2) . . ?
H4A C4 H4B 107.5 . . ?
C1 C4 H4A 108.5 . . ?
C1 C4 H4B 108.5 . . ?
N2 C10 C13 111.0(2) . . ?
N2 C10 C12 108.0(3) . . ?
N2 C10 C11 106.7(2) . . ?
C13 C10 C12 110.8(2) . . ?
C13 C10 C11 109.8(3) . . ?
C11 C10 C12 110.3(3) . . ?
N3 C14 H14 108.8 . . ?
N3 C14 C13 111.7(3) . . ?
N3 C14 C15 110.8(2) . . ?
C13 C14 H14 108.8 . . ?
C15 C14 H14 108.8 . . ?
C15 C14 C13 107.8(2) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.8(2) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C10 C13 H13A 109.1 . . ?
C10 C13 H13B 109.1 . . ?
C14 C13 C10 112.4(3) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C24 C19 P1 121.9(2) . . ?
C20 C19 P1 119.2(3) . . ?
C20 C19 C24 118.9(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.5(2) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N1 C1 C4 109.8(2) . . ?
N1 C1 C3 108.9(3) . . ?
N1 C1 C2 107.1(3) . . ?
C4 C1 C3 111.7(3) . . ?
C2 C1 C4 109.3(3) . . ?
C2 C1 C3 109.9(3) . . ?
N1 C7 C6 108.9(2) . . ?
N1 C7 C8 107.9(2) . . ?
N1 C7 C9 108.9(3) . . ?
C8 C7 C6 109.4(3) . . ?
C8 C7 C9 109.7(3) . . ?
C9 C7 C6 111.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
N2 C16 C15 109.9(3) . . ?
N2 C16 C17 107.2(3) . . ?
N2 C16 C18 108.6(3) . . ?
C15 C16 C17 110.4(3) . . ?
C18 C16 C15 110.8(3) . . ?
C18 C16 C17 109.8(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
P1 N4 H4 118(3) . . ?
C5 N4 P1 124.5(2) . . ?
C5 N4 H4 115(3) . . ?
C26 O4 Cu1 124.7(2) . . ?
O4 C26 C27A 129.8(6) . . ?
O4 C26 C27B 125.2(5) . . ?
O4 C26 C25 115.0(3) . . ?
C27A C26 C25 114.9(6) . . ?
C27B C26 C25 119.0(5) . . ?
C26 C27A H27A 120.6 . . ?
C28A C27A C26 118.8(10) . . ?
C28A C27A H27A 120.6 . . ?
C27A C28A C29A 116.3(9) . . ?
O5A C28A C27A 128.3(12) . . ?
O5A C28A C29A 115.1(10) . . ?
F4A C29A C28A 114.0(11) . . ?
F4A C29A F5A 107.9(8) . . ?
F5A C29A C28A 111.0(7) . . ?
F6A C29A C28A 109.3(6) . . ?
F6A C29A F4A 110.5(8) . . ?
F6A C29A F5A 103.7(6) . . ?
C28A O5A Cu1 126.8(10) . . ?
C26 C27B H27B 118.0 . . ?
C28B C27B C26 124.0(9) . . ?
C28B C27B H27B 118.0 . . ?
C27B C28B C29B 118.0(7) . . ?
O5B C28B C27B 128.4(10) . . ?
O5B C28B C29B 113.6(8) . . ?
F4B C29B C28B 111.4(9) . . ?
F4B C29B F5B 105.9(7) . . ?
F5B C29B C28B 113.7(6) . . ?
F6B C29B C28B 108.8(5) . . ?
F6B C29B F4B 109.3(7) . . ?
F6B C29B F5B 107.6(5) . . ?
C28B O5B Cu1 123.4(8) . . ?
F7A C30A C31A 110.9(8) . . ?
F7A C30A F8A 106.7(6) . . ?
F7A C30A F9A 107.3(6) . . ?
F8A C30A C31A 110.3(7) . . ?
F9A C30A C31A 113.4(9) . . ?
F9A C30A F8A 108.0(6) . . ?
C32A C31A C30A 119.6(15) . . ?
O6A C31A C30A 114(2) . . ?
O6A C31A C32A 127(2) . . ?
C31A C32A H32A 117.7 . . ?
C31A C32A C33A 124.5(16) . . ?
C33A C32A H32A 117.7 . . ?
C32A C33A C34A 116.7(18) . . ?
O7A C33A C32A 130(3) . . ?
O7A C33A C34A 114(3) . . ?
F10A C34A C33A 116.5(17) . . ?
F10A C34A F12A 107.9(8) . . ?
F11A C34A C33A 111.3(15) . . ?
F11A C34A F10A 106.9(8) . . ?
F11A C34A F12A 107.2(8) . . ?
F12A C34A C33A 106.7(17) . . ?
C31A O6A Cu1 123(3) . . ?
C33A O7A Cu1 120(3) . . ?
F7B C30B C31B 113.9(8) . . ?
F7B C30B F8B 105.1(6) . . ?
F7B C30B F9B 107.2(6) . . ?
F8B C30B C31B 108.9(7) . . ?
F9B C30B C31B 114.1(9) . . ?
F9B C30B F8B 107.0(6) . . ?
C32B C31B C30B 115.5(15) . . ?
O6B C31B C30B 113(2) . . ?
O6B C31B C32B 132(2) . . ?
C31B C32B H32B 121.3 . . ?
C31B C32B C33B 117.4(17) . . ?
C33B C32B H32B 121.3 . . ?
C32B C33B C34B 119.2(18) . . ?
O7B C33B C32B 127(3) . . ?
O7B C33B C34B 114(3) . . ?
F10B C34B C33B 109.1(17) . . ?
F10B C34B F12B 106.8(8) . . ?
F11B C34B C33B 111.5(16) . . ?
F11B C34B F10B 108.3(9) . . ?
F11B C34B F12B 108.2(8) . . ?
F12B C34B C33B 112.8(17) . . ?
C31B O6B Cu1 124(3) . . ?
C33B O7B Cu1 128(3) . . ?
F1A C25 C26 110.0(3) . . ?
F2A C25 C26 114.6(4) . . ?
F2A C25 F1A 103.1(4) . . ?
F3A C25 C26 111.8(4) . . ?
F3A C25 F1A 103.3(5) . . ?
F3A C25 F2A 113.1(5) . . ?
F1B C25 C26 109.8(4) . . ?
F1B C25 F3B 102.8(5) . . ?
F2B C25 C26 111.9(4) . . ?
F2B C25 F1B 109.7(5) . . ?
F2B C25 F3B 108.2(5) . . ?
F3B C25 C26 114.1(4) . . ?
F1C C25 C26 108.1(4) . . ?
F1C C25 F2C 102.0(5) . . ?
F2C C25 C26 112.2(4) . . ?
F3C C25 C26 117.5(4) . . ?
F3C C25 F1C 110.5(6) . . ?
F3C C25 F2C 105.4(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O1 0.84(4) 2.10(4) 2.883(3) 155(3) 6_556
N4 H4 O2 0.78(4) 2.21(4) 2.963(3) 163(4) 4_545

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
Cu1 O4 C26 C27A 16.3(7) . . . . ?
Cu1 O4 C26 C27B -2.0(6) . . . . ?
Cu1 O4 C26 C25 -171.21(19) . . . . ?
P1 N3 C14 C13 -118.3(2) . . . . ?
P1 N3 C14 C15 121.5(2) . . . . ?
P1 C19 C24 C23 178.4(3) . . . . ?
P1 C19 C20 C21 -178.7(3) . . . . ?
O3 P1 N3 C14 -62.8(3) . . . . ?
O3 P1 C19 C24 -170.7(2) . . . . ?
O3 P1 C19 C20 8.9(3) . . . . ?
O3 P1 N4 C5 -30.6(3) . . . . ?
O1 N1 C1 C4 -166.1(3) . . . . ?
O1 N1 C1 C3 71.2(3) . . . . ?
O1 N1 C1 C2 -47.5(4) . . . . ?
O1 N1 C7 C6 164.3(3) . . . . ?
O1 N1 C7 C8 45.6(4) . . . . ?
O1 N1 C7 C9 -73.4(3) . . . . ?
O2 N2 C10 C13 174.3(2) . . . . ?
O2 N2 C10 C12 -64.0(3) . . . . ?
O2 N2 C10 C11 54.6(3) . . . . ?
O2 N2 C16 C15 -174.2(2) . . . . ?
O2 N2 C16 C17 -54.2(4) . . . . ?
O2 N2 C16 C18 64.4(3) . . . . ?
N3 P1 O3 Cu1 -30.0(3) . . . . ?
N3 P1 C19 C24 -43.2(3) . . . . ?
N3 P1 C19 C20 136.4(3) . . . . ?
N3 P1 N4 C5 -156.9(2) . . . . ?
N3 C14 C13 C10 175.5(2) . . . . ?
N3 C14 C15 C16 -174.2(3) . . . . ?
N2 C10 C13 C14 43.2(3) . . . . ?
C5 C4 C1 N1 -44.2(4) . . . . ?
C5 C4 C1 C3 76.7(4) . . . . ?
C5 C4 C1 C2 -161.4(3) . . . . ?
C5 C6 C7 N1 48.4(3) . . . . ?
C5 C6 C7 C8 166.1(3) . . . . ?
C5 C6 C7 C9 -72.1(3) . . . . ?
C4 C5 C6 C7 -59.4(3) . . . . ?
C4 C5 N4 P1 163.3(2) . . . . ?
C10 N2 C16 C15 26.4(4) . . . . ?
C10 N2 C16 C17 146.4(3) . . . . ?
C10 N2 C16 C18 -95.0(4) . . . . ?
C14 C15 C16 N2 -43.6(4) . . . . ?
C14 C15 C16 C17 -161.6(3) . . . . ?
C14 C15 C16 C18 76.5(4) . . . . ?
C6 C5 C4 C1 57.2(4) . . . . ?
C6 C5 N4 P1 -76.9(3) . . . . ?
C13 C14 C15 C16 63.3(3) . . . . ?
C19 P1 O3 Cu1 88.3(3) . . . . ?
C19 P1 N3 C14 175.2(2) . . . . ?
C19 P1 N4 C5 91.7(3) . . . . ?
C19 C24 C23 C22 0.1(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C12 C10 C13 C14 -76.9(3) . . . . ?
C15 C14 C13 C10 -62.5(3) . . . . ?
C1 N1 C7 C6 -38.4(4) . . . . ?
C1 N1 C7 C8 -157.1(3) . . . . ?
C1 N1 C7 C9 83.9(3) . . . . ?
C7 N1 C1 C4 36.3(4) . . . . ?
C7 N1 C1 C3 -86.4(3) . . . . ?
C7 N1 C1 C2 154.8(3) . . . . ?
C11 C10 C13 C14 160.9(2) . . . . ?
C24 C19 C20 C21 0.9(5) . . . . ?
C20 C19 C24 C23 -1.3(5) . . . . ?
C23 C22 C21 C20 -1.7(7) . . . . ?
C16 N2 C10 C13 -26.6(4) . . . . ?
C16 N2 C10 C12 95.1(3) . . . . ?
C16 N2 C10 C11 -146.2(3) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
N4 P1 O3 Cu1 -146.9(3) . . . . ?
N4 P1 N3 C14 55.9(3) . . . . ?
N4 P1 C19 C24 68.6(3) . . . . ?
N4 P1 C19 C20 -111.8(3) . . . . ?
N4 C5 C4 C1 179.4(3) . . . . ?
N4 C5 C6 C7 -179.2(2) . . . . ?
O4 C26 C27A C28A -17.0(12) . . . . ?
O4 C26 C27B C28B 1.0(10) . . . . ?
O4 C26 C25 F1A 16.4(5) . . . . ?
O4 C26 C25 F2A 132.0(5) . . . . ?
O4 C26 C25 F3A -97.7(5) . . . . ?
O4 C26 C25 F1B -68.2(5) . . . . ?
O4 C26 C25 F2B 53.8(6) . . . . ?
O4 C26 C25 F3B 177.0(5) . . . . ?
O4 C26 C25 F1C 96.6(5) . . . . ?
O4 C26 C25 F2C -151.7(5) . . . . ?
O4 C26 C25 F3C -29.2(7) . . . . ?
C26 C27A C28A C29A -170.1(7) . . . . ?
C26 C27A C28A O5A 3.8(15) . . . . ?
C26 C27B C28B C29B -178.6(6) . . . . ?
C26 C27B C28B O5B -1.9(13) . . . . ?
C27A C26 C25 F1A -169.9(6) . . . . ?
C27A C26 C25 F2A -54.4(7) . . . . ?
C27A C26 C25 F3A 75.9(7) . . . . ?
C27A C28A C29A F4A 175.8(9) . . . . ?
C27A C28A C29A F5A 53.7(10) . . . . ?
C27A C28A C29A F6A -60.0(10) . . . . ?
C27A C28A O5A Cu1 7.2(18) . . . . ?
C29A C28A O5A Cu1 -178.8(8) . . . . ?
O5A C28A C29A F4A 1.0(13) . . . . ?
O5A C28A C29A F5A -121.0(10) . . . . ?
O5A C28A C29A F6A 125.2(10) . . . . ?
C27B C26 C25 F1B 121.8(6) . . . . ?
C27B C26 C25 F2B -116.2(6) . . . . ?
C27B C26 C25 F3B 7.0(7) . . . . ?
C27B C28B C29B F4B -144.2(8) . . . . ?
C27B C28B C29B F5B -24.6(9) . . . . ?
C27B C28B C29B F6B 95.2(7) . . . . ?
C27B C28B O5B Cu1 3.5(14) . . . . ?
C29B C28B O5B Cu1 -179.6(6) . . . . ?
O5B C28B C29B F4B 38.6(10) . . . . ?
O5B C28B C29B F5B 158.2(8) . . . . ?
O5B C28B C29B F6B -82.0(9) . . . . ?
C30A C31A C32A C33A 179.6(17) . . . . ?
C30A C31A O6A Cu1 -172.0(17) . . . . ?
C31A C32A C33A C34A 175.4(16) . . . . ?
C31A C32A C33A O7A -7(4) . . . . ?
C32A C31A O6A Cu1 8(3) . . . . ?
C32A C33A C34A F10A 35(3) . . . . ?
C32A C33A C34A F11A 157.5(19) . . . . ?
C32A C33A C34A F12A -86(2) . . . . ?
C32A C33A O7A Cu1 4(5) . . . . ?
C34A C33A O7A Cu1 -178(2) . . . . ?
F7A C30A C31A C32A 138.8(10) . . . . ?
F7A C30A C31A O6A -41.5(15) . . . . ?
F8A C30A C31A C32A -103.3(11) . . . . ?
F8A C30A C31A O6A 76.4(15) . . . . ?
F9A C30A C31A C32A 18.0(12) . . . . ?
F9A C30A C31A O6A -162.3(15) . . . . ?
O6A C31A C32A C33A 0(3) . . . . ?
O7A C33A C34A F10A -144(2) . . . . ?
O7A C33A C34A F11A -21(3) . . . . ?
O7A C33A C34A F12A 96(3) . . . . ?
C30B C31B C32B C33B 178.6(16) . . . . ?
C30B C31B O6B Cu1 -167.5(18) . . . . ?
C31B C32B C33B C34B 172.1(19) . . . . ?
C31B C32B C33B O7B -2(4) . . . . ?
C32B C31B O6B Cu1 11(3) . . . . ?
C32B C33B C34B F10B 13(3) . . . . ?
C32B C33B C34B F11B 133(2) . . . . ?
C32B C33B C34B F12B -105(2) . . . . ?
C32B C33B O7B Cu1 -8(5) . . . . ?
C34B C33B O7B Cu1 178(2) . . . . ?
F7B C30B C31B C32B 138.9(10) . . . . ?
F7B C30B C31B O6B -42.1(15) . . . . ?
F8B C30B C31B C32B -104.2(11) . . . . ?
F8B C30B C31B O6B 74.8(15) . . . . ?
F9B C30B C31B C32B 15.3(12) . . . . ?
F9B C30B C31B O6B -165.7(15) . . . . ?
O6B C31B C32B C33B 0(3) . . . . ?
O7B C33B C34B F10B -172(2) . . . . ?
O7B C33B C34B F11B -52(3) . . . . ?
O7B C33B C34B F12B 69(3) . . . . ?
C25 C26 C27A C28A 170.5(7) . . . . ?
C25 C26 C27B C28B 169.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 108.7 46.2 '1 C7H8'
2 0.000 0.500 0.500 108.7 46.2 '1 C7H8'
3 0.500 0.000 0.500 108.7 46.2 '1 C7H8'
4 0.500 1.000 0.000 108.7 46.2 '1 C7H8'

_smtbx_masks_void_probe_radius   1.8
_smtbx_masks_void_truncation_radius 2.0
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
