# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_210319_lal1_11_0m
_database_code_depnum_ccdc_archive 'CCDC 2112088'
loop_
_audit_author_name
_audit_author_address
'Xiao Yang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        La-Eth-Ph-BPPhen-1.1
_chemical_formula_moiety         'C28 H26 La N5 O11 P2'
_chemical_formula_sum            'C28 H26 La N5 O11 P2'
_chemical_formula_weight         809.39
_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'
La La -0.2871 2.4523 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.6729(5)
_cell_length_b                   17.7777(5)
_cell_length_c                   20.2305(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6356.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8891.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            131263
_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         30.039
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7526
_reflns_number_total             9295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+7.3793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0662
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.74516(2) 0.63878(2) 0.41206(2) 0.01782(4) Uani 1 1 d . . . . .
P1 P 0.70319(3) 0.46304(3) 0.33178(3) 0.02037(11) Uani 1 1 d . . . . .
P2 P 0.68896(3) 0.79094(3) 0.52108(3) 0.02381(12) Uani 1 1 d . . . . .
O1 O 0.74163(8) 0.53836(8) 0.33022(8) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.72997(9) 0.76678(8) 0.45964(8) 0.0258(3) Uani 1 1 d . . . . .
O3 O 0.81011(10) 0.53223(10) 0.47867(10) 0.0394(5) Uani 1 1 d . . . . .
O4 O 0.84068(12) 0.64445(10) 0.50960(10) 0.0429(5) Uani 1 1 d . . . . .
O5 O 0.89904(16) 0.54683(14) 0.55051(16) 0.0850(10) Uani 1 1 d . . . . .
O6 O 0.88663(10) 0.61534(10) 0.36949(11) 0.0389(4) Uani 1 1 d . . . . .
O7 O 0.84238(9) 0.72661(9) 0.35487(10) 0.0348(4) Uani 1 1 d . . . . .
O8 O 0.95905(11) 0.70363(12) 0.33025(14) 0.0626(7) Uani 1 1 d . . . . .
O9 O 0.68605(10) 0.70735(9) 0.30934(9) 0.0323(4) Uani 1 1 d . . . . .
O10 O 0.60494(9) 0.66045(10) 0.37759(9) 0.0338(4) Uani 1 1 d . . . . .
O11 O 0.56573(11) 0.72384(12) 0.29205(11) 0.0490(5) Uani 1 1 d . . . . .
N1 N 0.65537(9) 0.51576(10) 0.44733(9) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.65217(10) 0.64466(10) 0.52230(9) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.85147(14) 0.57387(13) 0.51436(12) 0.0422(6) Uani 1 1 d . . . . .
N4 N 0.89821(11) 0.68228(11) 0.35151(11) 0.0327(5) Uani 1 1 d . . . . .
N5 N 0.61745(11) 0.69811(11) 0.32533(11) 0.0296(4) Uani 1 1 d . . . . .
C1 C 0.58447(13) 0.38389(12) 0.49059(12) 0.0265(5) Uani 1 1 d . . . . .
H1 H 0.561190 0.338763 0.505388 0.032 Uiso 1 1 calc R . . . .
C2 C 0.62189(13) 0.38531(12) 0.43130(12) 0.0257(5) Uani 1 1 d . . . . .
H2 H 0.624735 0.341616 0.404381 0.031 Uiso 1 1 calc R . . . .
C3 C 0.65600(11) 0.45308(11) 0.41127(11) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.61847(11) 0.51434(12) 0.50619(11) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.58055(12) 0.44917(12) 0.52947(11) 0.0230(4) Uani 1 1 d . . . . .
C6 C 0.53948(12) 0.45192(13) 0.59044(12) 0.0272(5) Uani 1 1 d . . . . .
H6 H 0.514257 0.408123 0.605887 0.033 Uiso 1 1 calc R . . . .
C7 C 0.53613(12) 0.51573(13) 0.62615(12) 0.0272(5) Uani 1 1 d . . . . .
H7 H 0.508376 0.516266 0.666363 0.033 Uiso 1 1 calc R . . . .
C8 C 0.57371(12) 0.58295(13) 0.60462(11) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.61578(11) 0.58223(12) 0.54523(11) 0.0204(4) Uani 1 1 d . . . . .
C10 C 0.64556(12) 0.70797(12) 0.55734(11) 0.0224(4) Uani 1 1 d . . . . .
C11 C 0.60440(13) 0.71325(13) 0.61649(12) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.601473 0.759546 0.639794 0.034 Uiso 1 1 calc R . . . .
C12 C 0.56853(13) 0.65040(13) 0.63998(12) 0.0276(5) Uani 1 1 d . . . . .
H12 H 0.540386 0.652584 0.679943 0.033 Uiso 1 1 calc R . . . .
C13 C 0.76663(14) 0.38507(13) 0.32407(13) 0.0303(5) Uani 1 1 d . . . . .
H13A H 0.802455 0.385552 0.361692 0.036 Uiso 1 1 calc R . . . .
H13B H 0.737306 0.337690 0.326364 0.036 Uiso 1 1 calc R . . . .
C14 C 0.81106(16) 0.38669(15) 0.25984(15) 0.0412(7) Uani 1 1 d . . . . .
H14A H 0.775987 0.383959 0.222400 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.845681 0.343655 0.258407 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.840201 0.433500 0.257266 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.63125(12) 0.45731(12) 0.26980(11) 0.0224(4) Uani 1 1 d . . . . .
C16 C 0.59808(14) 0.38940(13) 0.25083(12) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.616191 0.343239 0.268407 0.035 Uiso 1 1 calc R . . . .
C17 C 0.53834(16) 0.38970(16) 0.20603(13) 0.0374(6) Uani 1 1 d . . . . .
H17 H 0.516099 0.343570 0.192448 0.045 Uiso 1 1 calc R . . . .
C18 C 0.51131(15) 0.45699(17) 0.18126(13) 0.0391(6) Uani 1 1 d . . . . .
H18 H 0.469620 0.456815 0.151610 0.047 Uiso 1 1 calc R . . . .
C19 C 0.54431(14) 0.52472(16) 0.19917(13) 0.0341(5) Uani 1 1 d . . . . .
H19 H 0.525776 0.570647 0.181447 0.041 Uiso 1 1 calc R . . . .
C20 C 0.60446(13) 0.52507(13) 0.24304(12) 0.0268(5) Uani 1 1 d . . . . .
H20 H 0.627645 0.571303 0.255044 0.032 Uiso 1 1 calc R . . . .
C21 C 0.61170(15) 0.85487(14) 0.50591(14) 0.0344(6) Uani 1 1 d . . . . .
H21A H 0.585205 0.865177 0.548063 0.041 Uiso 1 1 calc R . . . .
H21B H 0.632121 0.903101 0.489165 0.041 Uiso 1 1 calc R . . . .
C22 C 0.55538(18) 0.82370(17) 0.45617(17) 0.0500(8) Uani 1 1 d . . . . .
H22A H 0.580550 0.816605 0.413458 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.513287 0.859104 0.451011 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.535984 0.775285 0.471969 0.075 Uiso 1 1 calc GR . . . .
C23 C 0.74695(13) 0.82929(14) 0.58541(12) 0.0285(5) Uani 1 1 d . . . . .
C24 C 0.73383(16) 0.90144(15) 0.61091(15) 0.0392(6) Uani 1 1 d . . . . .
H24 H 0.695674 0.932553 0.592305 0.047 Uiso 1 1 calc R . . . .
C25 C 0.77660(17) 0.92675(17) 0.66302(16) 0.0463(7) Uani 1 1 d . . . . .
H25 H 0.768288 0.975919 0.679910 0.056 Uiso 1 1 calc R . . . .
C26 C 0.83144(19) 0.88187(18) 0.69118(15) 0.0474(8) Uani 1 1 d . . . . .
H26 H 0.859452 0.899583 0.728111 0.057 Uiso 1 1 calc R . . . .
C27 C 0.84572(19) 0.81100(17) 0.66568(15) 0.0489(8) Uani 1 1 d . . . . .
H27 H 0.884236 0.780488 0.684492 0.059 Uiso 1 1 calc R . . . .
C28 C 0.80375(17) 0.78470(15) 0.61271(14) 0.0406(6) Uani 1 1 d . . . . .
H28 H 0.813680 0.736212 0.594968 0.049 Uiso 1 1 calc R . . . .


_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
La1 O1 2.4357(15) . ?
La1 O2 2.4852(15) . ?
La1 O3 2.5925(17) . ?
La1 O4 2.5988(19) . ?
La1 O6 2.6770(18) . ?
La1 O7 2.5941(16) . ?
La1 O9 2.6259(17) . ?
La1 O10 2.6029(17) . ?
La1 N1 2.7947(17) . ?
La1 N2 2.7722(18) . ?
La1 N3 3.024(2) . ?
La1 N5 3.047(2) . ?
P1 O1 1.5019(15) . ?
P1 C3 1.820(2) . ?
P1 C13 1.790(2) . ?
P1 C15 1.789(2) . ?
P2 O2 1.5015(16) . ?
P2 C10 1.817(2) . ?
P2 C21 1.803(2) . ?
P2 C23 1.791(2) . ?
O3 N3 1.266(3) . ?
O4 N3 1.273(3) . ?
O5 N3 1.214(3) . ?
O6 N4 1.261(3) . ?
O7 N4 1.264(3) . ?
O8 N4 1.219(3) . ?
O9 N5 1.265(3) . ?
O10 N5 1.271(3) . ?
O11 N5 1.224(3) . ?
N1 C3 1.332(3) . ?
N1 C4 1.358(3) . ?
N2 C9 1.364(3) . ?
N2 C10 1.335(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(3) . ?
C1 C5 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(3) . ?
C4 C5 1.419(3) . ?
C4 C9 1.443(3) . ?
C5 C6 1.432(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.346(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.435(3) . ?
C8 C9 1.413(3) . ?
C8 C12 1.399(3) . ?
C10 C11 1.403(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(3) . ?
C15 C20 1.403(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.402(4) . ?
C23 C28 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O2 158.69(5) . . ?
O1 La1 O3 80.16(6) . . ?
O1 La1 O4 124.14(6) . . ?
O1 La1 O6 72.01(6) . . ?
O1 La1 O7 98.91(5) . . ?
O1 La1 O9 78.00(5) . . ?
O1 La1 O10 84.37(6) . . ?
O1 La1 N1 65.51(5) . . ?
O1 La1 N2 124.01(5) . . ?
O1 La1 N3 101.62(6) . . ?
O1 La1 N5 80.98(5) . . ?
O2 La1 O3 121.03(6) . . ?
O2 La1 O4 74.97(6) . . ?
O2 La1 O6 111.59(5) . . ?
O2 La1 O7 72.14(5) . . ?
O2 La1 O9 80.71(5) . . ?
O2 La1 O10 82.26(6) . . ?
O2 La1 N1 123.80(5) . . ?
O2 La1 N2 65.79(5) . . ?
O2 La1 N3 98.71(6) . . ?
O2 La1 N5 79.98(5) . . ?
O3 La1 O4 49.16(6) . . ?
O3 La1 O6 68.90(6) . . ?
O3 La1 O7 112.23(6) . . ?
O3 La1 O9 157.91(6) . . ?
O3 La1 O10 131.98(5) . . ?
O3 La1 N1 63.06(5) . . ?
O3 La1 N2 82.64(6) . . ?
O3 La1 N3 24.55(6) . . ?
O3 La1 N5 151.66(5) . . ?
O4 La1 O6 69.12(7) . . ?
O4 La1 O9 147.28(6) . . ?
O4 La1 O10 144.70(6) . . ?
O4 La1 N1 101.85(6) . . ?
O4 La1 N2 76.87(6) . . ?
O4 La1 N3 24.71(6) . . ?
O4 La1 N5 154.82(6) . . ?
O6 La1 N1 119.38(5) . . ?
O6 La1 N2 144.92(6) . . ?
O6 La1 N3 65.20(7) . . ?
O6 La1 N5 124.08(6) . . ?
O7 La1 O4 83.40(7) . . ?
O7 La1 O6 48.05(5) . . ?
O7 La1 O9 68.35(6) . . ?
O7 La1 O10 114.96(6) . . ?
O7 La1 N1 163.95(5) . . ?
O7 La1 N2 136.79(5) . . ?
O7 La1 N3 97.09(6) . . ?
O7 La1 N5 91.46(6) . . ?
O9 La1 O6 100.91(6) . . ?
O9 La1 N1 109.84(5) . . ?
O9 La1 N2 112.54(5) . . ?
O9 La1 N3 164.99(6) . . ?
O9 La1 N5 24.35(5) . . ?
O10 La1 O6 145.69(6) . . ?
O10 La1 O9 48.74(5) . . ?
O10 La1 N1 69.13(5) . . ?
O10 La1 N2 69.24(6) . . ?
O10 La1 N3 146.24(6) . . ?
O10 La1 N5 24.41(5) . . ?
N1 La1 N3 83.08(6) . . ?
N1 La1 N5 89.85(5) . . ?
N2 La1 N1 59.17(5) . . ?
N2 La1 N3 80.34(6) . . ?
N2 La1 N5 90.64(6) . . ?
N3 La1 N5 170.53(7) . . ?
O1 P1 C3 108.21(9) . . ?
O1 P1 C13 113.92(11) . . ?
O1 P1 C15 110.95(10) . . ?
C13 P1 C3 106.78(11) . . ?
C15 P1 C3 106.75(10) . . ?
C15 P1 C13 109.89(12) . . ?
O2 P2 C10 107.80(10) . . ?
O2 P2 C21 113.88(11) . . ?
O2 P2 C23 115.73(10) . . ?
C21 P2 C10 105.12(11) . . ?
C23 P2 C10 104.90(11) . . ?
C23 P2 C21 108.48(12) . . ?
P1 O1 La1 130.60(9) . . ?
P2 O2 La1 129.39(9) . . ?
N3 O3 La1 97.18(14) . . ?
N3 O4 La1 96.69(14) . . ?
N4 O6 La1 95.59(13) . . ?
N4 O7 La1 99.53(13) . . ?
N5 O9 La1 96.81(13) . . ?
N5 O10 La1 97.77(13) . . ?
C3 N1 La1 120.67(13) . . ?
C3 N1 C4 117.96(18) . . ?
C4 N1 La1 120.73(13) . . ?
C9 N2 La1 121.49(14) . . ?
C10 N2 La1 120.71(13) . . ?
C10 N2 C9 117.65(19) . . ?
O3 N3 La1 58.27(12) . . ?
O3 N3 O4 116.5(2) . . ?
O4 N3 La1 58.60(12) . . ?
O5 N3 La1 173.7(3) . . ?
O5 N3 O3 120.8(2) . . ?
O5 N3 O4 122.7(2) . . ?
O6 N4 La1 60.26(11) . . ?
O6 N4 O7 116.49(19) . . ?
O7 N4 La1 56.49(11) . . ?
O8 N4 La1 175.68(18) . . ?
O8 N4 O6 122.6(2) . . ?
O8 N4 O7 120.9(2) . . ?
O9 N5 La1 58.84(11) . . ?
O9 N5 O10 116.60(19) . . ?
O10 N5 La1 57.82(11) . . ?
O11 N5 La1 177.82(18) . . ?
O11 N5 O9 121.8(2) . . ?
O11 N5 O10 121.6(2) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C5 119.9(2) . . ?
C5 C1 H1 120.0 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.8 . . ?
N1 C3 P1 113.98(15) . . ?
N1 C3 C2 123.7(2) . . ?
C2 C3 P1 122.29(17) . . ?
N1 C4 C5 122.21(19) . . ?
N1 C4 C9 118.70(18) . . ?
C5 C4 C9 119.06(19) . . ?
C1 C5 C4 117.8(2) . . ?
C1 C5 C6 122.4(2) . . ?
C4 C5 C6 119.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 119.6(2) . . ?
C12 C8 C7 121.9(2) . . ?
C12 C8 C9 118.5(2) . . ?
N2 C9 C4 118.61(19) . . ?
N2 C9 C8 122.0(2) . . ?
C8 C9 C4 119.36(19) . . ?
N2 C10 P2 115.65(16) . . ?
N2 C10 C11 123.7(2) . . ?
C11 C10 P2 120.58(17) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C8 C12 H12 120.3 . . ?
C11 C12 C8 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
P1 C13 H13A 109.1 . . ?
P1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 P1 112.57(17) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 122.73(18) . . ?
C16 C15 C20 119.7(2) . . ?
C20 C15 P1 117.48(17) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
P2 C21 H21A 109.2 . . ?
P2 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 P2 112.26(18) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 121.4(2) . . ?
C28 C23 P2 118.92(19) . . ?
C28 C23 C24 119.6(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?

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

data_mo_210323_lul1_11_0ma
_database_code_depnum_ccdc_archive 'CCDC 2112093'
loop_
_audit_author_name
_audit_author_address
'Xiao Yang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Lu-Eth-Ph-BPPhen-1.1
_chemical_formula_moiety         'C28 H26 Lu N5 O11 P2'
_chemical_formula_sum            'C28 H26 Lu N5 O11 P2'
_chemical_formula_weight         845.45
_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'
Lu Lu -0.4720 5.8584 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.275(8)
_cell_length_b                   17.814(8)
_cell_length_c                   20.383(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6273(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.7895.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.799
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5108
_reflns_number_total             6809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+14.8808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0850
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C1(H1), C2(H2), C6(H6), C7(H7), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.26819(2) 0.63969(2) 0.42036(2) 0.02102(7) Uani 1 1 d . . . . .
P1 P 0.31992(7) 0.79294(6) 0.51967(7) 0.0267(3) Uani 1 1 d . . . . .
P2 P 0.28785(7) 0.46998(6) 0.33466(7) 0.0254(3) Uani 1 1 d . . . . .
O1 O 0.28129(18) 0.76498(17) 0.45820(18) 0.0275(8) Uani 1 1 d . . . . .
O2 O 0.25755(18) 0.55166(17) 0.33825(18) 0.0266(7) Uani 1 1 d . . . . .
O3 O 0.1821(2) 0.6514(2) 0.5103(2) 0.0503(11) Uani 1 1 d . . . . .
O4 O 0.1924(3) 0.5397(2) 0.4688(3) 0.0601(14) Uani 1 1 d . . . . .
O5 O 0.1110(3) 0.5576(2) 0.5467(3) 0.0614(14) Uani 1 1 d . . . . .
O6 O 0.16890(18) 0.69824(19) 0.3683(2) 0.0353(9) Uani 1 1 d . . . . .
O7 O 0.0600(2) 0.7127(3) 0.3242(3) 0.0617(14) Uani 1 1 d . . . . .
O8 O 0.0784(4) 0.6218(4) 0.3920(4) 0.150(4) Uani 1 1 d . . . . .
O9 O 0.31202(19) 0.71084(18) 0.32247(19) 0.0304(8) Uani 1 1 d . . . . .
O10 O 0.39447(19) 0.65688(19) 0.3857(2) 0.0336(9) Uani 1 1 d . . . . .
O11 O 0.4315(2) 0.7241(2) 0.2998(2) 0.0461(11) Uani 1 1 d . . . . .
N1 N 0.3535(2) 0.6431(2) 0.5225(2) 0.0250(8) Uani 1 1 d . . . . .
N2 N 0.3422(2) 0.5143(2) 0.4490(2) 0.0240(9) Uani 1 1 d . . . . .
N3 N 0.1600(2) 0.5823(3) 0.5098(3) 0.0402(12) Uani 1 1 d . . . . .
N4 N 0.1002(3) 0.6781(3) 0.3630(3) 0.0414(12) Uani 1 1 d . . . . .
N5 N 0.3811(2) 0.6986(2) 0.3345(2) 0.0309(10) Uani 1 1 d . . . . .
C00I C 0.4053(3) 0.3732(3) 0.4878(3) 0.0308(12) Uani 1 1 d . . . . .
H00I H 0.425683 0.326321 0.501896 0.037 Uiso 1 1 calc R . . . .
C1 C 0.4428(3) 0.6467(3) 0.6374(3) 0.0350(12) Uani 1 1 d . . . . .
H1 H 0.472981 0.647900 0.676361 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4080(3) 0.7132(3) 0.6143(3) 0.0336(12) Uani 1 1 d . . . . .
H2 H 0.414202 0.759422 0.636937 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3640(3) 0.7085(3) 0.5570(3) 0.0262(10) Uani 1 1 d . . . . .
C4 C 0.3883(2) 0.5778(3) 0.5448(3) 0.0265(11) Uani 1 1 d . . . . .
C5 C 0.4332(3) 0.5770(3) 0.6026(3) 0.0296(11) Uani 1 1 d . . . . .
C6 C 0.4678(3) 0.5052(3) 0.6231(3) 0.0345(13) Uani 1 1 d . . . . .
H6 H 0.497472 0.503525 0.662278 0.041 Uiso 1 1 calc R . . . .
C7 C 0.4584(3) 0.4400(3) 0.5868(3) 0.0345(13) Uani 1 1 d . . . . .
H7 H 0.481362 0.394815 0.602201 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4157(3) 0.4387(3) 0.5276(3) 0.0277(11) Uani 1 1 d . . . . .
C9 C 0.3812(2) 0.5085(2) 0.5059(3) 0.0227(10) Uani 1 1 d . . . . .
C10 C 0.3363(3) 0.4506(2) 0.4119(3) 0.0245(10) Uani 1 1 d . . . . .
C11 C 0.3660(3) 0.3777(3) 0.4297(3) 0.0317(12) Uani 1 1 d . . . . .
H11 H 0.358764 0.335103 0.402387 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3956(3) 0.8600(3) 0.5041(3) 0.0367(13) Uani 1 1 d . . . . .
H12A H 0.373066 0.906780 0.486096 0.044 Uiso 1 1 calc R . . . .
H12B H 0.422495 0.872428 0.545579 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4529(3) 0.8272(3) 0.4554(4) 0.0490(16) Uani 1 1 d . . . . .
H13A H 0.427470 0.820492 0.412819 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.471230 0.778464 0.471466 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.496961 0.861360 0.450499 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.2619(3) 0.8329(3) 0.5834(3) 0.0308(11) Uani 1 1 d . . . . .
C15 C 0.2129(4) 0.7841(3) 0.6185(3) 0.0470(16) Uani 1 1 d . . . . .
H15 H 0.207579 0.732978 0.606027 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1728(4) 0.8127(3) 0.6715(3) 0.0521(17) Uani 1 1 d . . . . .
H16 H 0.139787 0.780592 0.696080 0.063 Uiso 1 1 calc R . . . .
C17 C 0.1801(4) 0.8892(3) 0.6901(3) 0.0470(15) Uani 1 1 d . . . . .
H17 H 0.153205 0.907219 0.727519 0.056 Uiso 1 1 calc R . . . .
C18 C 0.2260(3) 0.9378(3) 0.6542(3) 0.0464(16) Uani 1 1 d . . . . .
H18 H 0.228734 0.989439 0.665560 0.056 Uiso 1 1 calc R . . . .
C19 C 0.2676(3) 0.9102(3) 0.6019(3) 0.0379(13) Uani 1 1 d . . . . .
H19 H 0.300433 0.942854 0.577719 0.045 Uiso 1 1 calc R . . . .
C20 C 0.2181(3) 0.3953(3) 0.3270(3) 0.0373(13) Uani 1 1 d . . . . .
H20A H 0.245178 0.346683 0.332235 0.045 Uiso 1 1 calc R . . . .
H20B H 0.180051 0.399715 0.363081 0.045 Uiso 1 1 calc R . . . .
C21 C 0.1752(4) 0.3947(3) 0.2627(3) 0.0476(16) Uani 1 1 d . . . . .
H21A H 0.212100 0.387691 0.226716 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.148040 0.442531 0.257038 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.137660 0.353494 0.262642 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.3576(3) 0.4620(3) 0.2712(3) 0.0283(11) Uani 1 1 d . . . . .
C23 C 0.3856(3) 0.5308(3) 0.2440(3) 0.0335(12) Uani 1 1 d . . . . .
H23 H 0.363251 0.577287 0.256710 0.040 Uiso 1 1 calc R . . . .
C24 C 0.4448(3) 0.5292(4) 0.1997(3) 0.0426(14) Uani 1 1 d . . . . .
H24 H 0.464915 0.574210 0.181402 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4757(3) 0.4576(4) 0.1817(3) 0.0507(16) Uani 1 1 d . . . . .
H25 H 0.517090 0.456111 0.150961 0.061 Uiso 1 1 calc R . . . .
C26 C 0.4479(4) 0.3895(4) 0.2071(3) 0.0488(16) Uani 1 1 d . . . . .
H26 H 0.469395 0.343171 0.192936 0.059 Uiso 1 1 calc R . . . .
C27 C 0.3889(3) 0.3904(3) 0.2530(3) 0.0371(13) Uani 1 1 d . . . . .
H27 H 0.369853 0.345194 0.271734 0.044 Uiso 1 1 calc R . . . .


_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
Lu1 O1 2.372(3) . ?
Lu1 O2 2.301(3) . ?
Lu1 O3 2.370(4) . ?
Lu1 O4 2.421(4) . ?
Lu1 O6 2.270(3) . ?
Lu1 O9 2.482(4) . ?
Lu1 O10 2.314(3) . ?
Lu1 N1 2.551(4) . ?
Lu1 N2 2.639(4) . ?
Lu1 N3 2.804(5) . ?
Lu1 N5 2.823(4) . ?
P1 O1 1.504(4) . ?
P1 C3 1.849(5) . ?
P1 C12 1.799(5) . ?
P1 C14 1.789(5) . ?
P2 O2 1.548(3) . ?
P2 C10 1.816(5) . ?
P2 C20 1.802(5) . ?
P2 C22 1.774(5) . ?
O3 N3 1.289(6) . ?
O4 N3 1.260(6) . ?
O5 N3 1.216(6) . ?
O6 N4 1.244(5) . ?
O7 N4 1.219(6) . ?
O8 N4 1.224(7) . ?
O9 N5 1.237(5) . ?
O10 N5 1.302(6) . ?
O11 N5 1.210(5) . ?
N1 C3 1.373(6) . ?
N1 C4 1.387(6) . ?
N2 C9 1.345(6) . ?
N2 C10 1.368(6) . ?
C00I H00I 0.9500 . ?
C00I C8 1.433(7) . ?
C00I C11 1.368(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.409(7) . ?
C1 C5 1.439(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(7) . ?
C4 C5 1.411(7) . ?
C4 C9 1.472(7) . ?
C5 C6 1.472(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(8) . ?
C8 C9 1.448(6) . ?
C10 C11 1.442(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.408(8) . ?
C14 C19 1.431(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(8) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.504(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.430(7) . ?
C22 C27 1.435(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.430(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(9) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O4 127.67(13) . . ?
O1 Lu1 O9 75.63(12) . . ?
O1 Lu1 N1 69.95(12) . . ?
O1 Lu1 N2 132.69(12) . . ?
O1 Lu1 N3 101.26(14) . . ?
O1 Lu1 N5 77.63(12) . . ?
O2 Lu1 O1 152.29(12) . . ?
O2 Lu1 O3 124.92(13) . . ?
O2 Lu1 O4 75.64(15) . . ?
O2 Lu1 O9 77.74(12) . . ?
O2 Lu1 O10 86.74(13) . . ?
O2 Lu1 N1 130.99(12) . . ?
O2 Lu1 N2 67.85(13) . . ?
O2 Lu1 N3 99.85(14) . . ?
O2 Lu1 N5 81.81(12) . . ?
O3 Lu1 O1 74.08(13) . . ?
O3 Lu1 O4 53.83(14) . . ?
O3 Lu1 O9 140.19(13) . . ?
O3 Lu1 N1 74.30(15) . . ?
O3 Lu1 N2 101.98(14) . . ?
O3 Lu1 N3 27.23(13) . . ?
O3 Lu1 N5 151.70(13) . . ?
O4 Lu1 O9 150.27(16) . . ?
O4 Lu1 N1 89.85(16) . . ?
O4 Lu1 N2 63.23(13) . . ?
O4 Lu1 N3 26.63(13) . . ?
O4 Lu1 N5 154.18(12) . . ?
O6 Lu1 O1 77.97(12) . . ?
O6 Lu1 O2 85.01(12) . . ?
O6 Lu1 O3 81.17(15) . . ?
O6 Lu1 O4 96.86(15) . . ?
O6 Lu1 O9 67.69(13) . . ?
O6 Lu1 O10 120.57(13) . . ?
O6 Lu1 N1 143.75(13) . . ?
O6 Lu1 N2 149.13(12) . . ?
O6 Lu1 N3 88.14(14) . . ?
O6 Lu1 N5 93.51(14) . . ?
O9 Lu1 N1 117.88(12) . . ?
O9 Lu1 N2 117.53(12) . . ?
O9 Lu1 N3 155.80(12) . . ?
O9 Lu1 N5 25.95(11) . . ?
O10 Lu1 O1 83.39(12) . . ?
O10 Lu1 O3 144.76(15) . . ?
O10 Lu1 O4 137.08(13) . . ?
O10 Lu1 O9 53.06(12) . . ?
O10 Lu1 N1 72.66(13) . . ?
O10 Lu1 N2 73.91(12) . . ?
O10 Lu1 N3 151.12(13) . . ?
O10 Lu1 N5 27.12(12) . . ?
N1 Lu1 N2 63.88(13) . . ?
N1 Lu1 N3 82.14(14) . . ?
N1 Lu1 N5 95.65(13) . . ?
N2 Lu1 N3 82.57(12) . . ?
N2 Lu1 N5 96.74(12) . . ?
N3 Lu1 N5 177.76(15) . . ?
O1 P1 C3 104.8(2) . . ?
O1 P1 C12 113.3(2) . . ?
O1 P1 C14 119.2(2) . . ?
C12 P1 C3 108.2(2) . . ?
C14 P1 C3 104.8(2) . . ?
C14 P1 C12 105.7(3) . . ?
O2 P2 C10 107.1(2) . . ?
O2 P2 C20 118.2(2) . . ?
O2 P2 C22 109.9(2) . . ?
C20 P2 C10 104.1(2) . . ?
C22 P2 C10 107.7(2) . . ?
C22 P2 C20 109.3(3) . . ?
P1 O1 Lu1 128.65(19) . . ?
P2 O2 Lu1 130.4(2) . . ?
N3 O3 Lu1 95.5(3) . . ?
N3 O4 Lu1 93.9(3) . . ?
N4 O6 Lu1 129.0(3) . . ?
N5 O9 Lu1 92.6(3) . . ?
N5 O10 Lu1 98.8(3) . . ?
C3 N1 Lu1 121.0(3) . . ?
C3 N1 C4 119.1(4) . . ?
C4 N1 Lu1 119.9(3) . . ?
C9 N2 Lu1 119.9(3) . . ?
C9 N2 C10 116.8(4) . . ?
C10 N2 Lu1 122.9(3) . . ?
O3 N3 Lu1 57.3(2) . . ?
O4 N3 Lu1 59.5(3) . . ?
O4 N3 O3 116.7(4) . . ?
O5 N3 Lu1 177.5(4) . . ?
O5 N3 O3 123.2(5) . . ?
O5 N3 O4 120.1(5) . . ?
O7 N4 O6 117.0(5) . . ?
O7 N4 O8 123.5(5) . . ?
O8 N4 O6 119.1(5) . . ?
O9 N5 Lu1 61.4(2) . . ?
O9 N5 O10 115.5(4) . . ?
O10 N5 Lu1 54.1(2) . . ?
O11 N5 Lu1 177.3(4) . . ?
O11 N5 O9 120.9(5) . . ?
O11 N5 O10 123.6(4) . . ?
C8 C00I H00I 119.9 . . ?
C11 C00I H00I 119.9 . . ?
C11 C00I C8 120.3(4) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C5 120.7(5) . . ?
C5 C1 H1 119.6 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 H2 121.2 . . ?
N1 C3 P1 115.2(4) . . ?
N1 C3 C2 123.4(4) . . ?
C2 C3 P1 121.3(4) . . ?
N1 C4 C5 121.3(5) . . ?
N1 C4 C9 119.4(4) . . ?
C5 C4 C9 119.3(4) . . ?
C1 C5 C6 124.3(5) . . ?
C4 C5 C1 117.9(4) . . ?
C4 C5 C6 117.9(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(5) . . ?
C8 C7 H7 119.0 . . ?
C00I C8 C9 118.3(5) . . ?
C7 C8 C00I 124.2(4) . . ?
C7 C8 C9 117.5(5) . . ?
N2 C9 C4 116.2(4) . . ?
N2 C9 C8 122.4(4) . . ?
C8 C9 C4 121.3(5) . . ?
N2 C10 P2 110.8(3) . . ?
N2 C10 C11 125.5(5) . . ?
C11 C10 P2 123.6(4) . . ?
C00I C11 C10 116.6(5) . . ?
C00I C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
P1 C12 H12A 109.8 . . ?
P1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 P1 109.5(4) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
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 C14 P1 117.4(4) . . ?
C15 C14 C19 120.2(5) . . ?
C19 C14 P1 122.3(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.1(5) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(6) . . ?
C18 C19 H19 119.6 . . ?
P2 C20 H20A 108.7 . . ?
P2 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 P2 114.2(4) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 116.3(4) . . ?
C23 C22 C27 122.3(5) . . ?
C27 C22 P2 121.1(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 117.9(6) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.2(6) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 H27 121.2 . . ?
C26 C27 C22 117.6(5) . . ?
C26 C27 H27 121.2 . . ?

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

data_mo_211115_eul3_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2124871'
loop_
_audit_author_name
_audit_author_address
'Xiao Yang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Eu-DiEth-(Ph-BPOPhen)-1.1
_chemical_formula_moiety         'C28 H26 Eu N5 O13 P2'
_chemical_formula_sum            'C28 H26 Eu N5 O13 P2'
_chemical_formula_weight         854.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   16.516(5)
_cell_length_b                   14.612(5)
_cell_length_c                   13.254(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3198.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.8710.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            105406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.168
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6657
_reflns_number_total             7094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 2985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.054
_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)+(0.0421P)²+5.0985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0814
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.23845(2) 0.64686(2) 0.31662(3) 0.02609(9) Uani 1 1 d . . . . .
P1 P 0.20871(11) 0.41890(11) 0.39202(14) 0.0337(4) Uani 1 1 d . . . . .
P2 P 0.25469(10) 0.88299(12) 0.36243(15) 0.0291(3) Uani 1 1 d . . . . .
O1 O 0.1929(2) 0.4942(3) 0.3179(5) 0.0358(8) Uani 1 1 d . . . . .
O2 O 0.2533(4) 0.3320(4) 0.3521(5) 0.0490(15) Uani 1 1 d . . . . .
O3 O 0.2219(3) 0.8067(3) 0.3005(4) 0.0301(11) Uani 1 1 d . . . . .
O4 O 0.1877(3) 0.9505(3) 0.4039(4) 0.0454(12) Uani 1 1 d . . . . .
O5 O 0.3753(3) 0.5678(4) 0.3148(7) 0.0692(19) Uani 1 1 d . . . . .
O6 O 0.3719(3) 0.6977(4) 0.2479(6) 0.0566(16) Uani 1 1 d . . . . .
O7 O 0.4786(4) 0.6121(5) 0.2348(5) 0.0667(18) Uani 1 1 d . . . . .
O8 O 0.2099(5) 0.6968(5) 0.1401(5) 0.0665(19) Uani 1 1 d . . . . .
O9 O 0.2608(6) 0.5645(5) 0.1478(7) 0.072(3) Uani 1 1 d . . . . .
O10 O 0.2259(5) 0.6241(6) 0.0015(5) 0.0632(18) Uani 1 1 d . . . . .
O11 O 0.0872(3) 0.6611(4) 0.3023(5) 0.0445(15) Uani 1 1 d . . . . .
O12 O 0.1384(3) 0.6737(4) 0.4517(4) 0.0446(12) Uani 1 1 d . . . . .
O13 O 0.0087(4) 0.6933(6) 0.4298(6) 0.079(2) Uani 1 1 d . . . . .
N1 N 0.2824(4) 0.5570(4) 0.4834(5) 0.0279(13) Uani 1 1 d . . . . .
N2 N 0.3035(3) 0.7405(4) 0.4692(4) 0.0279(11) Uani 1 1 d . . . . .
N3 N 0.4104(4) 0.6250(5) 0.2652(5) 0.0449(15) Uani 1 1 d . . . . .
N4 N 0.2292(4) 0.6296(5) 0.0935(5) 0.0429(15) Uani 1 1 d . . . . .
N5 N 0.0752(4) 0.6771(5) 0.3942(6) 0.0464(15) Uani 1 1 d . . . . .
C1 C 0.3563(4) 0.4528(5) 0.6347(5) 0.0352(15) Uani 1 1 d . . . . .
H1 H 0.382633 0.416938 0.684674 0.042 Uiso 1 1 calc R . . . .
C2 C 0.3075(4) 0.4122(5) 0.5657(5) 0.0353(15) Uani 1 1 d . . . . .
H2 H 0.297657 0.348130 0.568232 0.042 Uiso 1 1 calc R . . . .
C3 C 0.2719(4) 0.4660(5) 0.4910(5) 0.0315(14) Uani 1 1 d . . . . .
C4 C 0.3300(4) 0.5968(4) 0.5535(5) 0.0270(12) Uani 1 1 d . . . . .
C5 C 0.3680(4) 0.5491(5) 0.6320(5) 0.0316(14) Uani 1 1 d . . . . .
C6 C 0.4131(4) 0.5982(5) 0.7069(6) 0.0399(16) Uani 1 1 d . . . . .
H6 H 0.440415 0.565488 0.758632 0.048 Uiso 1 1 calc R . . . .
C7 C 0.4170(4) 0.6906(5) 0.7047(5) 0.0375(15) Uani 1 1 d . . . . .
H7 H 0.445915 0.722009 0.756104 0.045 Uiso 1 1 calc R . . . .
C8 C 0.3789(4) 0.7412(5) 0.6273(5) 0.0316(14) Uani 1 1 d . . . . .
C9 C 0.3383(4) 0.6951(4) 0.5480(4) 0.0269(12) Uani 1 1 d . . . . .
C10 C 0.3067(4) 0.8315(4) 0.4690(5) 0.0288(13) Uani 1 1 d . . . . .
C11 C 0.3428(4) 0.8830(5) 0.5448(5) 0.0367(15) Uani 1 1 d . . . . .
H11 H 0.341810 0.947921 0.542127 0.044 Uiso 1 1 calc R . . . .
C12 C 0.3800(5) 0.8385(5) 0.6241(6) 0.0365(16) Uani 1 1 d . . . . .
H12 H 0.405944 0.872430 0.675997 0.044 Uiso 1 1 calc R . . . .
C13 C 0.3374(5) 0.3340(6) 0.3168(11) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.363460 0.274698 0.332648 0.075 Uiso 1 1 calc R . . . .
H13B H 0.367081 0.382484 0.353511 0.075 Uiso 1 1 calc R . . . .
C14 C 0.3436(7) 0.3510(7) 0.2081(9) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.308052 0.308645 0.171749 0.110 Uiso 1 1 calc GR . . . .
H14B H 0.399706 0.341674 0.186225 0.110 Uiso 1 1 calc GR . . . .
H14C H 0.327294 0.414147 0.193572 0.110 Uiso 1 1 calc GR . . . .
C15 C 0.1161(5) 0.3727(5) 0.4383(6) 0.0398(17) Uani 1 1 d . . . . .
C16 C 0.1136(6) 0.2933(8) 0.4972(8) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.162439 0.263397 0.515775 0.072 Uiso 1 1 calc R . . . .
C17 C 0.0404(7) 0.2585(7) 0.5281(8) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.038236 0.202846 0.565011 0.085 Uiso 1 1 calc R . . . .
C18 C -0.0306(6) 0.3057(7) 0.5049(7) 0.061(2) Uani 1 1 d . . . . .
H18 H -0.080998 0.283981 0.529973 0.073 Uiso 1 1 calc R . . . .
C19 C -0.0286(5) 0.3828(6) 0.4466(7) 0.0502(19) Uani 1 1 d . . . . .
H19 H -0.077727 0.412232 0.428128 0.060 Uiso 1 1 calc R . . . .
C20 C 0.0451(5) 0.4182(5) 0.4141(6) 0.0417(17) Uani 1 1 d . . . . .
H20 H 0.046777 0.473078 0.375680 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1135(7) 0.9144(8) 0.4455(10) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.125998 0.870085 0.499760 0.091 Uiso 1 1 calc R . . . .
H21B H 0.082600 0.882213 0.392262 0.091 Uiso 1 1 calc R . . . .
C22 C 0.0639(9) 0.9923(12) 0.4873(9) 0.115(6) Uani 1 1 d . . . . .
H22A H 0.049598 1.034422 0.432575 0.172 Uiso 1 1 calc GR . . . .
H22B H 0.095438 1.025005 0.538441 0.172 Uiso 1 1 calc GR . . . .
H22C H 0.014357 0.967991 0.517936 0.172 Uiso 1 1 calc GR . . . .
C23 C 0.3190(4) 0.9555(4) 0.2973(5) 0.0319(16) Uani 1 1 d . . . . .
C24 C 0.2987(5) 1.0469(5) 0.2701(6) 0.0462(18) Uani 1 1 d . . . . .
H24 H 0.252062 1.075371 0.298064 0.055 Uiso 1 1 calc R . . . .
C25 C 0.3475(6) 1.0945(6) 0.2022(7) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.331977 1.154515 0.182328 0.072 Uiso 1 1 calc R . . . .
C26 C 0.4179(6) 1.0572(7) 0.1625(7) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.450043 1.090235 0.115569 0.071 Uiso 1 1 calc R . . . .
C27 C 0.4388(6) 0.9733(7) 0.1927(7) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.488928 0.949058 0.169745 0.070 Uiso 1 1 calc R . . . .
C28 C 0.3917(5) 0.9195(5) 0.2557(6) 0.0447(17) Uani 1 1 d . . . . .
H28 H 0.407863 0.858626 0.271001 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.355(4) . ?
Eu1 O3 2.361(4) . ?
Eu1 O5 2.539(5) . ?
Eu1 O6 2.498(6) . ?
Eu1 O8 2.496(6) . ?
Eu1 O9 2.567(9) . ?
Eu1 O11 2.513(5) . ?
Eu1 O12 2.468(5) . ?
Eu1 N1 2.672(6) . ?
Eu1 N2 2.668(5) . ?
Eu1 N3 2.937(7) . ?
Eu1 N5 2.920(7) . ?
P1 O1 1.498(5) . ?
P1 O2 1.561(6) . ?
P1 C3 1.812(7) . ?
P1 C15 1.781(8) . ?
P2 O3 1.486(5) . ?
P2 O4 1.580(5) . ?
P2 C10 1.817(7) . ?
P2 C23 1.731(7) . ?
O2 C13 1.466(11) . ?
O4 C21 1.443(12) . ?
O5 N3 1.210(8) . ?
O6 N3 1.259(8) . ?
O7 N3 1.211(8) . ?
O8 N4 1.204(9) . ?
O9 N4 1.302(11) . ?
O10 N4 1.223(9) . ?
O11 N5 1.257(10) . ?
O12 N5 1.294(9) . ?
O13 N5 1.218(9) . ?
N1 C3 1.346(10) . ?
N1 C4 1.348(9) . ?
N2 C9 1.364(8) . ?
N2 C10 1.331(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.356(10) . ?
C1 C5 1.422(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(9) . ?
C4 C5 1.401(8) . ?
C4 C9 1.445(9) . ?
C5 C6 1.432(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(10) . ?
C8 C9 1.417(9) . ?
C8 C12 1.422(10) . ?
C10 C11 1.389(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(11) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.466(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.399(11) . ?
C15 C20 1.385(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(12) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.508(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.424(10) . ?
C23 C28 1.422(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.336(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(11) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 154.29(15) . . ?
O1 Eu1 O5 81.58(17) . . ?
O1 Eu1 O6 124.51(18) . . ?
O1 Eu1 O8 102.9(2) . . ?
O1 Eu1 O9 66.9(2) . . ?
O1 Eu1 O11 76.18(15) . . ?
O1 Eu1 O12 86.1(2) . . ?
O1 Eu1 N1 67.4(2) . . ?
O1 Eu1 N2 127.52(19) . . ?
O1 Eu1 N3 101.98(18) . . ?
O1 Eu1 N5 81.11(18) . . ?
O3 Eu1 O5 123.51(16) . . ?
O3 Eu1 O6 76.98(17) . . ?
O3 Eu1 O8 66.67(19) . . ?
O3 Eu1 O9 113.7(2) . . ?
O3 Eu1 O11 78.27(16) . . ?
O3 Eu1 O12 80.28(18) . . ?
O3 Eu1 N1 126.31(19) . . ?
O3 Eu1 N2 66.91(16) . . ?
O3 Eu1 N3 101.44(17) . . ?
O3 Eu1 N5 77.03(18) . . ?
O5 Eu1 O9 69.5(3) . . ?
O5 Eu1 N1 62.8(2) . . ?
O5 Eu1 N2 83.2(2) . . ?
O5 Eu1 N3 24.15(18) . . ?
O5 Eu1 N5 153.5(2) . . ?
O6 Eu1 O5 49.16(19) . . ?
O6 Eu1 O9 72.2(2) . . ?
O6 Eu1 O11 145.6(2) . . ?
O6 Eu1 N1 102.0(2) . . ?
O6 Eu1 N2 76.6(2) . . ?
O6 Eu1 N3 25.16(18) . . ?
O6 Eu1 N5 153.95(19) . . ?
O8 Eu1 O5 107.0(3) . . ?
O8 Eu1 O6 74.8(3) . . ?
O8 Eu1 O9 49.3(2) . . ?
O8 Eu1 O11 73.6(3) . . ?
O8 Eu1 N1 166.1(2) . . ?
O8 Eu1 N2 129.6(2) . . ?
O8 Eu1 N3 89.8(2) . . ?
O8 Eu1 N5 96.4(2) . . ?
O9 Eu1 N1 116.9(2) . . ?
O9 Eu1 N2 147.5(2) . . ?
O9 Eu1 N3 66.9(3) . . ?
O9 Eu1 N5 120.7(3) . . ?
O11 Eu1 O5 157.2(2) . . ?
O11 Eu1 O9 96.6(3) . . ?
O11 Eu1 N1 111.9(2) . . ?
O11 Eu1 N2 114.5(2) . . ?
O11 Eu1 N3 162.2(2) . . ?
O11 Eu1 N5 25.4(2) . . ?
O12 Eu1 O5 132.5(2) . . ?
O12 Eu1 O6 143.9(2) . . ?
O12 Eu1 O8 120.5(2) . . ?
O12 Eu1 O9 143.4(2) . . ?
O12 Eu1 O11 51.4(2) . . ?
O12 Eu1 N1 70.1(2) . . ?
O12 Eu1 N2 68.78(18) . . ?
O12 Eu1 N3 146.39(19) . . ?
O12 Eu1 N5 26.10(19) . . ?
N1 Eu1 N3 82.86(19) . . ?
N1 Eu1 N5 91.9(2) . . ?
N2 Eu1 N1 60.98(19) . . ?
N2 Eu1 N3 80.94(19) . . ?
N2 Eu1 N5 91.56(19) . . ?
N5 Eu1 N3 172.3(2) . . ?
O1 P1 Eu1 30.83(19) . . ?
O1 P1 O2 117.2(3) . . ?
O1 P1 C3 107.3(3) . . ?
O1 P1 C15 110.8(3) . . ?
O2 P1 Eu1 127.6(3) . . ?
O2 P1 C3 106.4(3) . . ?
O2 P1 C15 102.3(4) . . ?
C3 P1 Eu1 76.4(2) . . ?
C15 P1 Eu1 125.3(3) . . ?
C15 P1 C3 112.9(3) . . ?
O3 P2 Eu1 30.71(17) . . ?
O3 P2 O4 113.9(3) . . ?
O3 P2 C10 106.9(3) . . ?
O3 P2 C23 114.0(3) . . ?
O4 P2 Eu1 128.3(2) . . ?
O4 P2 C10 108.6(3) . . ?
O4 P2 C23 102.8(3) . . ?
C10 P2 Eu1 76.4(2) . . ?
C23 P2 Eu1 124.2(2) . . ?
C23 P2 C10 110.5(3) . . ?
P1 O1 Eu1 130.1(3) . . ?
C13 O2 P1 122.6(5) . . ?
P2 O3 Eu1 130.5(3) . . ?
C21 O4 P2 120.0(5) . . ?
N3 O5 Eu1 96.7(4) . . ?
N3 O6 Eu1 97.3(4) . . ?
N4 O8 Eu1 101.1(5) . . ?
N4 O9 Eu1 94.7(5) . . ?
N5 O11 Eu1 95.7(4) . . ?
N5 O12 Eu1 96.9(4) . . ?
C3 N1 Eu1 120.8(5) . . ?
C3 N1 C4 116.7(6) . . ?
C4 N1 Eu1 121.1(4) . . ?
C9 N2 Eu1 120.0(4) . . ?
C10 N2 Eu1 121.8(4) . . ?
C10 N2 C9 118.1(6) . . ?
O5 N3 Eu1 59.1(4) . . ?
O5 N3 O6 116.1(6) . . ?
O5 N3 O7 121.2(7) . . ?
O6 N3 Eu1 57.5(4) . . ?
O7 N3 Eu1 173.3(6) . . ?
O7 N3 O6 122.7(7) . . ?
O8 N4 Eu1 55.5(4) . . ?
O8 N4 O9 114.7(7) . . ?
O8 N4 O10 123.6(8) . . ?
O9 N4 Eu1 59.4(5) . . ?
O10 N4 Eu1 178.8(6) . . ?
O10 N4 O9 121.5(8) . . ?
O11 N5 Eu1 58.9(3) . . ?
O11 N5 O12 115.8(6) . . ?
O12 N5 Eu1 57.0(3) . . ?
O13 N5 Eu1 176.6(7) . . ?
O13 N5 O11 123.6(8) . . ?
O13 N5 O12 120.5(8) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C5 119.9(6) . . ?
C5 C1 H1 120.1 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
N1 C3 P1 113.3(5) . . ?
N1 C3 C2 123.8(7) . . ?
C2 C3 P1 122.9(6) . . ?
N1 C4 C5 124.0(6) . . ?
N1 C4 C9 116.7(5) . . ?
C5 C4 C9 119.3(6) . . ?
C1 C5 C6 123.3(6) . . ?
C4 C5 C1 116.7(6) . . ?
C4 C5 C6 119.9(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 C12 122.6(6) . . ?
C9 C8 C12 117.4(6) . . ?
N2 C9 C4 118.8(5) . . ?
N2 C9 C8 122.4(6) . . ?
C8 C9 C4 118.7(6) . . ?
N2 C10 P2 113.3(5) . . ?
N2 C10 C11 123.8(6) . . ?
C11 C10 P2 122.8(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C8 C12 H12 120.4 . . ?
C11 C12 C8 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
O2 C13 H13A 109.1 . . ?
O2 C13 H13B 109.1 . . ?
O2 C13 C14 112.6(10) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 122.1(7) . . ?
C20 C15 P1 117.7(5) . . ?
C20 C15 C16 120.2(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(9) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(8) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(9) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.3(7) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O4 C21 H21A 109.9 . . ?
O4 C21 H21B 109.9 . . ?
O4 C21 C22 109.1(10) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 123.8(6) . . ?
C28 C23 P2 119.0(5) . . ?
C28 C23 C24 116.6(7) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(8) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.7(9) . . ?
C27 C26 H26 121.2 . . ?
C26 C27 H27 118.1 . . ?
C26 C27 C28 123.8(10) . . ?
C28 C27 H27 118.1 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(8) . . ?
C27 C28 H28 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 P1 O2 C13 31.3(9) . . . . ?
Eu1 P1 C3 N1 7.9(5) . . . . ?
Eu1 P1 C3 C2 -170.6(6) . . . . ?
Eu1 P1 C15 C16 -158.3(7) . . . . ?
Eu1 P1 C15 C20 21.7(7) . . . . ?
Eu1 P2 O4 C21 11.5(9) . . . . ?
Eu1 P2 C10 N2 -3.6(4) . . . . ?
Eu1 P2 C10 C11 179.2(6) . . . . ?
Eu1 P2 C23 C24 142.7(5) . . . . ?
Eu1 P2 C23 C28 -28.0(7) . . . . ?
Eu1 O5 N3 O6 8.1(8) . . . . ?
Eu1 O5 N3 O7 -172.2(7) . . . . ?
Eu1 O6 N3 O5 -8.2(9) . . . . ?
Eu1 O6 N3 O7 172.1(8) . . . . ?
Eu1 O8 N4 O9 -4.7(9) . . . . ?
Eu1 O8 N4 O10 -179.1(7) . . . . ?
Eu1 O9 N4 O8 4.5(8) . . . . ?
Eu1 O9 N4 O10 179.0(7) . . . . ?
Eu1 O11 N5 O12 -4.0(7) . . . . ?
Eu1 O11 N5 O13 177.4(8) . . . . ?
Eu1 O12 N5 O11 4.1(7) . . . . ?
Eu1 O12 N5 O13 -177.2(8) . . . . ?
Eu1 N1 C3 P1 -11.8(7) . . . . ?
Eu1 N1 C3 C2 166.7(5) . . . . ?
Eu1 N1 C4 C5 -167.1(5) . . . . ?
Eu1 N1 C4 C9 15.6(8) . . . . ?
Eu1 N2 C9 C4 -7.9(7) . . . . ?
Eu1 N2 C9 C8 175.3(5) . . . . ?
Eu1 N2 C10 P2 5.5(7) . . . . ?
Eu1 N2 C10 C11 -177.4(5) . . . . ?
P1 O2 C13 C14 -91.6(10) . . . . ?
P1 C15 C16 C17 -177.7(9) . . . . ?
P1 C15 C20 C19 178.3(6) . . . . ?
P2 O4 C21 C22 175.2(8) . . . . ?
P2 C10 C11 C12 178.9(6) . . . . ?
P2 C23 C24 C25 -168.2(6) . . . . ?
P2 C23 C28 C27 171.9(6) . . . . ?
O1 P1 O2 C13 65.9(9) . . . . ?
O1 P1 C3 N1 7.3(6) . . . . ?
O1 P1 C3 C2 -171.2(6) . . . . ?
O1 P1 C15 C16 170.7(8) . . . . ?
O1 P1 C15 C20 -9.3(7) . . . . ?
O2 P1 O1 Eu1 -118.4(4) . . . . ?
O2 P1 C3 N1 133.6(5) . . . . ?
O2 P1 C3 C2 -45.0(7) . . . . ?
O2 P1 C15 C16 45.0(9) . . . . ?
O2 P1 C15 C20 -135.1(6) . . . . ?
O3 P2 O4 C21 43.5(9) . . . . ?
O3 P2 C10 N2 -0.8(6) . . . . ?
O3 P2 C10 C11 -177.9(6) . . . . ?
O3 P2 C23 C24 109.3(6) . . . . ?
O3 P2 C23 C28 -61.4(6) . . . . ?
O4 P2 O3 Eu1 -125.5(3) . . . . ?
O4 P2 C10 N2 122.6(5) . . . . ?
O4 P2 C10 C11 -54.6(7) . . . . ?
O4 P2 C23 C24 -14.4(6) . . . . ?
O4 P2 C23 C28 174.8(6) . . . . ?
N1 C4 C5 C1 1.5(9) . . . . ?
N1 C4 C5 C6 -175.8(6) . . . . ?
N1 C4 C9 N2 -4.9(8) . . . . ?
N1 C4 C9 C8 171.9(6) . . . . ?
N2 C10 C11 C12 2.1(11) . . . . ?
C1 C2 C3 P1 177.6(5) . . . . ?
C1 C2 C3 N1 -0.7(11) . . . . ?
C1 C5 C6 C7 -174.9(7) . . . . ?
C2 C1 C5 C4 -2.6(9) . . . . ?
C2 C1 C5 C6 174.6(7) . . . . ?
C3 P1 O1 Eu1 1.2(5) . . . . ?
C3 P1 O2 C13 -54.0(9) . . . . ?
C3 P1 C15 C16 -69.0(9) . . . . ?
C3 P1 C15 C20 111.0(6) . . . . ?
C3 N1 C4 C5 0.0(10) . . . . ?
C3 N1 C4 C9 -177.4(6) . . . . ?
C4 N1 C3 P1 -178.9(5) . . . . ?
C4 N1 C3 C2 -0.4(10) . . . . ?
C4 C5 C6 C7 2.3(10) . . . . ?
C5 C1 C2 C3 2.3(10) . . . . ?
C5 C4 C9 N2 177.6(6) . . . . ?
C5 C4 C9 C8 -5.5(9) . . . . ?
C5 C6 C7 C8 -1.8(11) . . . . ?
C6 C7 C8 C9 -2.5(10) . . . . ?
C6 C7 C8 C12 178.2(7) . . . . ?
C7 C8 C9 N2 -177.2(6) . . . . ?
C7 C8 C9 C4 6.1(9) . . . . ?
C7 C8 C12 C11 178.7(7) . . . . ?
C9 N2 C10 P2 -177.8(4) . . . . ?
C9 N2 C10 C11 -0.7(10) . . . . ?
C9 C4 C5 C1 178.8(5) . . . . ?
C9 C4 C5 C6 1.4(9) . . . . ?
C9 C8 C12 C11 -0.6(11) . . . . ?
C10 P2 O3 Eu1 -5.5(4) . . . . ?
C10 P2 O4 C21 -75.5(8) . . . . ?
C10 P2 C23 C24 -130.2(6) . . . . ?
C10 P2 C23 C28 59.1(6) . . . . ?
C10 N2 C9 C4 175.2(6) . . . . ?
C10 N2 C9 C8 -1.5(9) . . . . ?
C10 C11 C12 C8 -1.3(11) . . . . ?
C12 C8 C9 N2 2.1(10) . . . . ?
C12 C8 C9 C4 -174.6(6) . . . . ?
C15 P1 O1 Eu1 124.8(4) . . . . ?
C15 P1 O2 C13 -172.7(8) . . . . ?
C15 P1 C3 N1 -115.0(6) . . . . ?
C15 P1 C3 C2 66.5(7) . . . . ?
C15 C16 C17 C18 -3.4(18) . . . . ?
C16 C15 C20 C19 -1.8(13) . . . . ?
C16 C17 C18 C19 4.1(17) . . . . ?
C17 C18 C19 C20 -3.6(15) . . . . ?
C18 C19 C20 C15 2.4(13) . . . . ?
C20 C15 C16 C17 2.3(16) . . . . ?
C23 P2 O3 Eu1 117.0(4) . . . . ?
C23 P2 O4 C21 167.4(8) . . . . ?
C23 P2 C10 N2 -125.4(5) . . . . ?
C23 P2 C10 C11 57.5(7) . . . . ?
C23 C24 C25 C26 -2.7(13) . . . . ?
C24 C23 C28 C27 0.5(11) . . . . ?
C24 C25 C26 C27 -0.9(14) . . . . ?
C25 C26 C27 C28 4.5(14) . . . . ?
C26 C27 C28 C23 -4.3(14) . . . . ?
C28 C23 C24 C25 2.8(10) . . . . ?

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

data_mo_210308_eu_1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2112094'
loop_
_audit_author_name
_audit_author_address
'Xiao Yang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Eu-Eth-Ph-BPPhen-1.1
_chemical_formula_moiety         'C28 H26 Eu N5 O11 P2'
_chemical_formula_sum            'C28 H26 Eu N5 O11 P2'
_chemical_formula_weight         822.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.6662(5)
_cell_length_b                   17.5454(5)
_cell_length_c                   20.1869(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6257.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      35.58
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1479 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.8410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            169270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.101
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11080
_reflns_number_total             13957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         13957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+4.5458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0537
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.25887(2) 0.36059(2) 0.41511(2) 0.01723(2) Uani 1 1 d . . . . .
P1 P 0.29541(2) 0.53343(2) 0.33290(2) 0.01964(7) Uani 1 1 d . . . . .
P2 P 0.31133(2) 0.20722(2) 0.51981(2) 0.02197(7) Uani 1 1 d . . . . .
O1 O 0.26048(6) 0.45527(6) 0.33303(5) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.27222(6) 0.23377(6) 0.45771(5) 0.0234(2) Uani 1 1 d . . . . .
O3 O 0.19626(7) 0.46383(7) 0.48030(7) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.16492(8) 0.34910(7) 0.50687(7) 0.0352(3) Uani 1 1 d . . . . .
O5 O 0.10691(11) 0.44596(10) 0.55185(10) 0.0695(6) Uani 1 1 d . . . . .
O6 O 0.11876(7) 0.38893(7) 0.37411(7) 0.0366(3) Uani 1 1 d . . . . .
O7 O 0.16461(7) 0.27717(6) 0.35929(7) 0.0323(3) Uani 1 1 d . . . . .
O8 O 0.04804(8) 0.29922(9) 0.33229(10) 0.0576(5) Uani 1 1 d . . . . .
O9 O 0.31266(7) 0.29186(7) 0.31478(6) 0.0300(2) Uani 1 1 d . . . . .
O10 O 0.39347(6) 0.33974(7) 0.38290(6) 0.0301(2) Uani 1 1 d . . . . .
O11 O 0.43335(8) 0.27753(8) 0.29624(8) 0.0453(3) Uani 1 1 d . . . . .
N1 N 0.34447(6) 0.48333(6) 0.44823(6) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.34745(7) 0.35449(7) 0.52302(6) 0.0197(2) Uani 1 1 d . . . . .
N3 N 0.15424(9) 0.42046(9) 0.51442(8) 0.0359(3) Uani 1 1 d . . . . .
N4 N 0.10817(8) 0.32145(8) 0.35497(7) 0.0296(3) Uani 1 1 d . . . . .
N5 N 0.38134(8) 0.30199(7) 0.33005(7) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.41491(9) 0.61775(9) 0.49040(8) 0.0261(3) Uani 1 1 d . . . . .
H1 H 0.438118 0.663691 0.504816 0.031 Uiso 1 1 calc R . . . .
C2 C 0.37701(9) 0.61559(8) 0.43126(8) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.373501 0.659702 0.404140 0.030 Uiso 1 1 calc R . . . .
C3 C 0.34335(8) 0.54639(8) 0.41157(7) 0.0201(2) Uani 1 1 d . . . . .
C4 C 0.38148(7) 0.48578(8) 0.50688(7) 0.0196(2) Uani 1 1 d . . . . .
C5 C 0.41935(8) 0.55182(8) 0.52970(8) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.46089(8) 0.54924(9) 0.59082(8) 0.0268(3) Uani 1 1 d . . . . .
H6 H 0.485998 0.593739 0.606180 0.032 Uiso 1 1 calc R . . . .
C7 C 0.46473(8) 0.48453(9) 0.62670(8) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.492708 0.484102 0.666885 0.032 Uiso 1 1 calc R . . . .
C8 C 0.42729(8) 0.41633(9) 0.60521(7) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.38433(8) 0.41721(8) 0.54600(7) 0.0200(2) Uani 1 1 d . . . . .
C10 C 0.35498(8) 0.29018(8) 0.55751(7) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.39696(9) 0.28405(9) 0.61640(8) 0.0273(3) Uani 1 1 d . . . . .
H11 H 0.400339 0.236826 0.639228 0.033 Uiso 1 1 calc R . . . .
C12 C 0.43286(9) 0.34752(9) 0.64017(8) 0.0271(3) Uani 1 1 d . . . . .
H12 H 0.461324 0.344967 0.680032 0.033 Uiso 1 1 calc R . . . .
C13 C 0.22915(10) 0.61025(9) 0.32598(9) 0.0286(3) Uani 1 1 d . . . . .
H13A H 0.193131 0.607311 0.363470 0.034 Uiso 1 1 calc R . . . .
H13B H 0.256897 0.659065 0.329843 0.034 Uiso 1 1 calc R . . . .
C14 C 0.18480(11) 0.61048(11) 0.26186(10) 0.0395(4) Uani 1 1 d . . . . .
H14A H 0.219767 0.615703 0.224444 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.149221 0.653331 0.261909 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.156704 0.562562 0.257695 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.36639(8) 0.54082(8) 0.26979(7) 0.0217(3) Uani 1 1 d . . . . .
C16 C 0.39801(10) 0.61080(9) 0.25113(8) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.378797 0.657079 0.268851 0.034 Uiso 1 1 calc R . . . .
C17 C 0.45791(11) 0.61181(11) 0.20632(9) 0.0363(4) Uani 1 1 d . . . . .
H17 H 0.479500 0.659032 0.193163 0.044 Uiso 1 1 calc R . . . .
C18 C 0.48617(10) 0.54425(12) 0.18086(9) 0.0387(4) Uani 1 1 d . . . . .
H18 H 0.527591 0.545530 0.150864 0.046 Uiso 1 1 calc R . . . .
C19 C 0.45474(10) 0.47478(11) 0.19860(9) 0.0337(4) Uani 1 1 d . . . . .
H19 H 0.474286 0.428709 0.180748 0.040 Uiso 1 1 calc R . . . .
C20 C 0.39437(9) 0.47314(9) 0.24274(8) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.372036 0.425800 0.254573 0.031 Uiso 1 1 calc R . . . .
C21 C 0.38828(10) 0.14182(9) 0.50476(9) 0.0316(3) Uani 1 1 d . . . . .
H21A H 0.413667 0.130005 0.547261 0.038 Uiso 1 1 calc R . . . .
H21B H 0.367717 0.093643 0.486664 0.038 Uiso 1 1 calc R . . . .
C22 C 0.44626(12) 0.17423(12) 0.45640(12) 0.0476(5) Uani 1 1 d . . . . .
H22A H 0.422413 0.181804 0.413069 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.488629 0.138543 0.451966 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.464989 0.223170 0.473100 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.25270(9) 0.16798(9) 0.58376(8) 0.0259(3) Uani 1 1 d . . . . .
C24 C 0.26495(10) 0.09416(10) 0.60782(10) 0.0339(4) Uani 1 1 d . . . . .
H24 H 0.301443 0.062050 0.587427 0.041 Uiso 1 1 calc R . . . .
C25 C 0.22378(12) 0.06839(11) 0.66123(10) 0.0412(4) Uani 1 1 d . . . . .
H25 H 0.231859 0.018180 0.677360 0.049 Uiso 1 1 calc R . . . .
C26 C 0.17094(13) 0.11457(12) 0.69161(10) 0.0420(4) Uani 1 1 d . . . . .
H26 H 0.144013 0.096584 0.729232 0.050 Uiso 1 1 calc R . . . .
C27 C 0.15711(13) 0.18691(12) 0.66744(10) 0.0446(5) Uani 1 1 d . . . . .
H27 H 0.119723 0.218163 0.687605 0.054 Uiso 1 1 calc R . . . .
C28 C 0.19801(12) 0.21377(10) 0.61360(10) 0.0377(4) Uani 1 1 d . . . . .
H28 H 0.188695 0.263564 0.597020 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.3465(11) . ?
Eu1 O2 2.3971(10) . ?
Eu1 O3 2.4973(11) . ?
Eu1 O4 2.4952(12) . ?
Eu1 O6 2.6569(13) . ?
Eu1 O7 2.4869(11) . ?
Eu1 O9 2.5415(12) . ?
Eu1 O10 2.4921(11) . ?
Eu1 N1 2.7150(11) . ?
Eu1 N2 2.6844(12) . ?
Eu1 N3 2.9222(14) . ?
Eu1 N5 2.9473(13) . ?
P1 O1 1.5037(11) . ?
P1 C3 1.8142(15) . ?
P1 C13 1.7906(15) . ?
P1 C15 1.7923(15) . ?
P2 O2 1.5053(11) . ?
P2 C10 1.8146(15) . ?
P2 C21 1.8046(16) . ?
P2 C23 1.7926(16) . ?
O3 N3 1.2667(18) . ?
O4 N3 1.2753(19) . ?
O5 N3 1.213(2) . ?
O6 N4 1.2593(18) . ?
O7 N4 1.2670(18) . ?
O8 N4 1.2207(18) . ?
O9 N5 1.2645(18) . ?
O10 N5 1.2738(18) . ?
O11 N5 1.2224(17) . ?
N1 C3 1.3313(18) . ?
N1 C4 1.3532(18) . ?
N2 C9 1.3604(18) . ?
N2 C10 1.3325(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(2) . ?
C1 C5 1.405(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.4092(19) . ?
C4 C5 1.4151(19) . ?
C4 C9 1.440(2) . ?
C5 C6 1.436(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.348(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.434(2) . ?
C8 C9 1.416(2) . ?
C8 C12 1.402(2) . ?
C10 C11 1.405(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(2) . ?
C15 C20 1.397(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.400(2) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 155.41(4) . . ?
O1 Eu1 O3 82.18(4) . . ?
O1 Eu1 O4 126.12(4) . . ?
O1 Eu1 O6 70.05(4) . . ?
O1 Eu1 O7 96.02(4) . . ?
O1 Eu1 O9 76.62(4) . . ?
O1 Eu1 O10 84.72(4) . . ?
O1 Eu1 N1 66.77(4) . . ?
O1 Eu1 N2 126.45(4) . . ?
O1 Eu1 N3 103.75(4) . . ?
O1 Eu1 N5 80.02(4) . . ?
O2 Eu1 O3 121.86(4) . . ?
O2 Eu1 O4 73.99(4) . . ?
O2 Eu1 O6 112.16(4) . . ?
O2 Eu1 O7 71.47(4) . . ?
O2 Eu1 O9 78.97(4) . . ?
O2 Eu1 O10 82.16(4) . . ?
O2 Eu1 N1 126.38(4) . . ?
O2 Eu1 N2 67.33(4) . . ?
O2 Eu1 N3 98.62(4) . . ?
O2 Eu1 N5 79.22(4) . . ?
O3 Eu1 O6 67.40(4) . . ?
O3 Eu1 O9 158.39(4) . . ?
O3 Eu1 N1 62.71(4) . . ?
O3 Eu1 N2 81.92(4) . . ?
O3 Eu1 N3 25.52(4) . . ?
O3 Eu1 N5 152.27(4) . . ?
O4 Eu1 O3 51.16(4) . . ?
O4 Eu1 O6 68.08(5) . . ?
O4 Eu1 O9 143.32(4) . . ?
O4 Eu1 N1 104.58(4) . . ?
O4 Eu1 N2 77.41(4) . . ?
O4 Eu1 N3 25.71(4) . . ?
O4 Eu1 N5 153.20(4) . . ?
O6 Eu1 N1 116.56(4) . . ?
O6 Eu1 N2 143.45(4) . . ?
O6 Eu1 N3 63.71(5) . . ?
O6 Eu1 N5 124.59(4) . . ?
O7 Eu1 O3 111.66(4) . . ?
O7 Eu1 O4 80.99(4) . . ?
O7 Eu1 O6 49.10(4) . . ?
O7 Eu1 O9 67.05(4) . . ?
O7 Eu1 O10 115.74(4) . . ?
O7 Eu1 N1 162.05(4) . . ?
O7 Eu1 N2 137.27(4) . . ?
O7 Eu1 N3 95.67(4) . . ?
O7 Eu1 N5 91.28(4) . . ?
O9 Eu1 O6 100.89(4) . . ?
O9 Eu1 N1 111.37(4) . . ?
O9 Eu1 N2 114.19(4) . . ?
O9 Eu1 N3 162.52(4) . . ?
O9 Eu1 N5 25.28(4) . . ?
O10 Eu1 O3 131.80(4) . . ?
O10 Eu1 O4 144.73(4) . . ?
O10 Eu1 O6 146.62(4) . . ?
O10 Eu1 O9 50.63(4) . . ?
O10 Eu1 N1 69.47(4) . . ?
O10 Eu1 N2 69.49(4) . . ?
O10 Eu1 N3 146.65(4) . . ?
O10 Eu1 N5 25.36(4) . . ?
N1 Eu1 N3 84.16(4) . . ?
N1 Eu1 N5 90.65(4) . . ?
N2 Eu1 N1 60.46(4) . . ?
N2 Eu1 N3 80.00(4) . . ?
N2 Eu1 N5 91.77(4) . . ?
N3 Eu1 N5 171.66(4) . . ?
O1 P1 Eu1 30.40(4) . . ?
O1 P1 C3 107.72(6) . . ?
O1 P1 C13 114.73(7) . . ?
O1 P1 C15 110.75(7) . . ?
C3 P1 Eu1 77.33(5) . . ?
C13 P1 Eu1 124.46(6) . . ?
C13 P1 C3 106.21(7) . . ?
C13 P1 C15 110.33(8) . . ?
C15 P1 Eu1 121.75(5) . . ?
C15 P1 C3 106.65(7) . . ?
O2 P2 Eu1 31.63(4) . . ?
O2 P2 C10 107.23(6) . . ?
O2 P2 C21 113.73(8) . . ?
O2 P2 C23 116.96(7) . . ?
C10 P2 Eu1 75.66(5) . . ?
C21 P2 Eu1 125.40(6) . . ?
C21 P2 C10 105.10(8) . . ?
C23 P2 Eu1 124.74(6) . . ?
C23 P2 C10 104.57(7) . . ?
C23 P2 C21 108.20(8) . . ?
P1 O1 Eu1 130.68(6) . . ?
P2 O2 Eu1 129.13(6) . . ?
N3 O3 Eu1 96.34(9) . . ?
N3 O4 Eu1 96.19(9) . . ?
N4 O6 Eu1 93.32(9) . . ?
N4 O7 Eu1 101.37(9) . . ?
N5 O9 Eu1 95.61(9) . . ?
N5 O10 Eu1 97.73(9) . . ?
C3 N1 Eu1 120.94(9) . . ?
C3 N1 C4 117.84(12) . . ?
C4 N1 Eu1 120.66(9) . . ?
C9 N2 Eu1 121.58(9) . . ?
C10 N2 Eu1 121.06(9) . . ?
C10 N2 C9 117.33(12) . . ?
O3 N3 Eu1 58.14(8) . . ?
O3 N3 O4 115.98(14) . . ?
O4 N3 Eu1 58.09(8) . . ?
O5 N3 Eu1 175.10(16) . . ?
O5 N3 O3 121.42(16) . . ?
O5 N3 O4 122.60(16) . . ?
O6 N4 Eu1 61.95(8) . . ?
O6 N4 O7 116.01(13) . . ?
O7 N4 Eu1 54.22(7) . . ?
O8 N4 Eu1 174.45(12) . . ?
O8 N4 O6 123.00(15) . . ?
O8 N4 O7 120.98(15) . . ?
O9 N5 Eu1 59.11(7) . . ?
O9 N5 O10 116.01(13) . . ?
O10 N5 Eu1 56.92(7) . . ?
O11 N5 Eu1 178.29(13) . . ?
O11 N5 O9 122.40(15) . . ?
O11 N5 O10 121.59(15) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C5 119.80(13) . . ?
C5 C1 H1 120.1 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.43(14) . . ?
C3 C2 H2 120.8 . . ?
N1 C3 P1 112.91(10) . . ?
N1 C3 C2 123.58(14) . . ?
C2 C3 P1 123.50(11) . . ?
N1 C4 C5 122.64(13) . . ?
N1 C4 C9 118.04(12) . . ?
C5 C4 C9 119.28(13) . . ?
C1 C5 C4 117.64(14) . . ?
C1 C5 C6 122.66(13) . . ?
C4 C5 C6 119.69(14) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.91(14) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.11(14) . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 119.56(14) . . ?
C12 C8 C7 122.27(14) . . ?
C12 C8 C9 118.16(13) . . ?
N2 C9 C4 118.17(12) . . ?
N2 C9 C8 122.39(13) . . ?
C8 C9 C4 119.39(13) . . ?
N2 C10 P2 114.69(10) . . ?
N2 C10 C11 124.02(13) . . ?
C11 C10 P2 121.18(11) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.62(14) . . ?
C12 C11 H11 120.7 . . ?
C8 C12 H12 120.3 . . ?
C11 C12 C8 119.46(14) . . ?
C11 C12 H12 120.3 . . ?
P1 C13 H13A 108.7 . . ?
P1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 P1 114.03(12) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 122.26(12) . . ?
C20 C15 P1 117.63(11) . . ?
C20 C15 C16 119.92(14) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.28(16) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.28(16) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.80(16) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.41(17) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.28(15) . . ?
C19 C20 H20 119.9 . . ?
P2 C21 H21A 109.2 . . ?
P2 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 P2 112.13(12) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 121.05(14) . . ?
C28 C23 P2 119.38(13) . . ?
C28 C23 C24 119.37(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.59(18) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.84(18) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.13(18) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.77(19) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.26(17) . . ?
C27 C28 H28 119.9 . . ?

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

data_mo_210603_lal_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2112095'
loop_
_audit_author_name
_audit_author_address
'Xiao Yang'
;Zhejiang University
China
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        La-DiEth-(Ph-BPOPhen)-1.1
_chemical_formula_moiety         
'C29 H30 La N5 O14 P2, C28 H26 La N5 O13 P2, C H4 O'
_chemical_formula_sum            'C58 H60 La2 N10 O28 P4'
_chemical_formula_weight         1746.86
_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'
La La -0.2871 2.4523 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.500(6)
_cell_length_b                   25.533(7)
_cell_length_c                   17.385(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.61(2)
_cell_angle_gamma                90
_cell_volume                     7289(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9114.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            146615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         1.961
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15941
_reflns_number_total             22284
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         22284
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+8.4210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1179
_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, All C(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O14-H14
 0.87 with sigma of 0.01
 O28-H28
 0.87 with sigma of 0.02
 C29-H14
 1.920842 with sigma of 0.02
 La1-H14
 3.16821 with sigma of 0.02
 La2-O19 \\sim La2-O19A
 with sigma of 0.02
 O19-N8 \\sim O19A-N8A
 with sigma of 0.02
 O20-N8 \\sim O20A-N8A
 with sigma of 0.02
 O21-N8 \\sim O21A-N8A
 with sigma of 0.02
 La2-N8 \\sim La2-N8A
 with sigma of 0.04
 O19-O20 \\sim O19A-O20A
 with sigma of 0.04
 O19-O21 \\sim O19A-O21A
 with sigma of 0.04
 O20-O21 \\sim O20A-O21A
 with sigma of 0.04
 P1-O2 \\sim P1-O2A
 with sigma of 0.02
 O2-C19 \\sim O2A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 P1-C19 \\sim P1-C19A
 with sigma of 0.04
 O2-C20 \\sim O2A-C20A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
La2 \\sim O19 \\sim O20 \\sim O21 \\sim N8 \\sim O19A \\sim O20A \\sim O21A
\\sim N8A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
P1 \\sim O2A \\sim O2 \\sim C19 \\sim C19A \\sim C20A \\sim C20: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O19A)=Sof(O20A)=Sof(O21A)=Sof(N8A)=1-FVAR(1)
 Sof(O19)=Sof(O20)=Sof(O21)=Sof(N8)=FVAR(1)
 Sof(O2A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=1-FVAR(2)
 Sof(O2)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C27(H27A,H27B), C48(H48A,H48B), C56(H56A,H56B), C19A(H19C,H19D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14A), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C30(H30), C31(H31), C35(H35), C36(H36), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C49(H49A,H49B,
 H49C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C20A(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 1.02459(2) 0.08387(2) 1.29077(2) 0.03427(5) Uani 1 1 d D . . . .
P1 P 0.83061(6) 0.03804(5) 1.34668(8) 0.0634(3) Uani 1 1 d D U . . .
P2 P 1.16652(5) 0.11671(3) 1.15018(5) 0.03305(16) Uani 1 1 d . . . . .
O1 O 0.91699(14) 0.05078(10) 1.37160(15) 0.0489(6) Uani 1 1 d . . . . .
O2 O 0.7952(3) -0.01161(17) 1.3850(3) 0.0505(13) Uani 0.587(8) 1 d D U P A 1
O3 O 1.15157(12) 0.11267(8) 1.23267(12) 0.0334(4) Uani 1 1 d . . . . .
O4 O 1.18939(14) 0.17180(8) 1.11930(14) 0.0413(5) Uani 1 1 d . . . . .
O5 O 0.89848(14) 0.15335(9) 1.27129(15) 0.0464(6) Uani 1 1 d . . . . .
O6 O 1.01562(15) 0.18197(10) 1.24829(18) 0.0542(7) Uani 1 1 d . . . . .
O7 O 0.91344(14) 0.23549(9) 1.24463(14) 0.0438(5) Uani 1 1 d . . . . .
O8 O 1.00724(15) 0.13989(11) 1.41493(15) 0.0521(6) Uani 1 1 d . . . . .
O9 O 1.13017(15) 0.14152(10) 1.38480(15) 0.0483(6) Uani 1 1 d . . . . .
O10 O 1.09930(19) 0.18284(12) 1.48746(16) 0.0643(8) Uani 1 1 d . . . . .
O11 O 0.99465(16) -0.02084(10) 1.26686(17) 0.0526(6) Uani 1 1 d . . . . .
O12 O 1.10683(16) 0.00797(9) 1.23063(15) 0.0489(6) Uani 1 1 d . . . . .
O13 O 1.07937(19) -0.07465(10) 1.22064(17) 0.0577(7) Uani 1 1 d . . . . .
O14 O 1.09796(16) 0.02955(10) 1.39927(16) 0.0520(6) Uani 1 1 d D . . . .
H14 H 1.0767(12) 0.0016(10) 1.420(2) 0.078 Uiso 1 1 d DR . . . .
N1 N 0.87967(17) 0.05459(10) 1.20583(18) 0.0439(7) Uani 1 1 d . . . . .
N2 N 1.01063(16) 0.08460(9) 1.12956(16) 0.0362(6) Uani 1 1 d . . . . .
N3 N 0.94136(16) 0.19128(10) 1.25482(15) 0.0359(5) Uani 1 1 d . . . . .
N4 N 1.08003(18) 0.15510(11) 1.43051(17) 0.0432(6) Uani 1 1 d . . . . .
N5 N 1.06007(18) -0.03023(10) 1.23860(16) 0.0402(6) Uani 1 1 d . . . . .
C1 C 0.7339(3) 0.0242(2) 1.1230(3) 0.0813(16) Uani 1 1 d . . . . .
H1 H 0.684067 0.013610 1.095325 0.098 Uiso 1 1 calc R . . . .
C2 C 0.7417(3) 0.02377(19) 1.2020(3) 0.0734(14) Uani 1 1 d . . . . .
H2 H 0.697481 0.013270 1.229527 0.088 Uiso 1 1 calc R . . . .
C3 C 0.8161(2) 0.03905(14) 1.2418(3) 0.0519(9) Uani 1 1 d . . . . .
C4 C 0.8717(2) 0.05489(13) 1.1276(2) 0.0461(8) Uani 1 1 d . . . . .
C5 C 0.7987(2) 0.04020(18) 1.0830(3) 0.0641(12) Uani 1 1 d . . . . .
C6 C 0.7948(3) 0.0409(2) 1.0010(3) 0.0765(15) Uani 1 1 d . . . . .
H6 H 0.745583 0.030855 0.971826 0.092 Uiso 1 1 calc R . . . .
C7 C 0.8579(3) 0.05516(18) 0.9637(3) 0.0663(12) Uani 1 1 d . . . . .
H7 H 0.852777 0.055550 0.908844 0.080 Uiso 1 1 calc R . . . .
C8 C 0.9335(2) 0.06992(15) 1.0055(2) 0.0504(9) Uani 1 1 d . . . . .
C9 C 0.9407(2) 0.07026(13) 1.0869(2) 0.0423(7) Uani 1 1 d . . . . .
C10 C 1.0739(2) 0.09763(12) 1.09119(19) 0.0386(7) Uani 1 1 d . . . . .
C11 C 1.0714(2) 0.09801(15) 1.0105(2) 0.0494(8) Uani 1 1 d . . . . .
H11 H 1.118166 0.107638 0.985923 0.059 Uiso 1 1 calc R . . . .
C12 C 1.0010(3) 0.08434(16) 0.9679(2) 0.0565(10) Uani 1 1 d . . . . .
H12 H 0.997833 0.084640 0.913043 0.068 Uiso 1 1 calc R . . . .
C13 C 0.7622(3) 0.0793(3) 1.3888(3) 0.0805(17) Uani 1 1 d . . . . .
C14 C 0.7890(3) 0.1268(3) 1.4220(3) 0.0846(18) Uani 1 1 d . . . . .
H14A H 0.843784 0.137554 1.419545 0.102 Uiso 1 1 calc R . . . .
C15 C 0.7365(4) 0.1581(4) 1.4584(3) 0.116(3) Uani 1 1 d . . . . .
H15 H 0.754981 0.190645 1.479823 0.139 Uiso 1 1 calc R . . . .
C16 C 0.6584(4) 0.1427(6) 1.4637(4) 0.164(5) Uani 1 1 d . . . . .
H16 H 0.623144 0.164656 1.489322 0.197 Uiso 1 1 calc R . . . .
C17 C 0.6296(4) 0.0961(5) 1.4330(5) 0.154(5) Uani 1 1 d . . . . .
H17 H 0.574584 0.086645 1.437279 0.185 Uiso 1 1 calc R . . . .
C18 C 0.6804(3) 0.0616(4) 1.3949(4) 0.119(3) Uani 1 1 d . . . . .
H18 H 0.661279 0.028822 1.374694 0.143 Uiso 1 1 calc R . . . .
C19 C 0.8348(6) -0.0620(3) 1.3747(7) 0.073(2) Uani 0.587(8) 1 d D U P A 1
H19A H 0.889135 -0.064095 1.404194 0.088 Uiso 0.587(8) 1 calc R . P A 1
H19B H 0.839397 -0.069946 1.319568 0.088 Uiso 0.587(8) 1 calc R . P A 1
C20 C 0.7680(9) -0.0992(4) 1.4114(7) 0.105(4) Uani 0.587(8) 1 d D U P A 1
H20A H 0.753220 -0.128298 1.376097 0.158 Uiso 0.587(8) 1 calc GR . P A 1
H20B H 0.719295 -0.078553 1.418874 0.158 Uiso 0.587(8) 1 calc GR . P A 1
H20C H 0.791404 -0.112990 1.461292 0.158 Uiso 0.587(8) 1 calc GR . P A 1
C21 C 1.25142(18) 0.07901(12) 1.12579(18) 0.0343(6) Uani 1 1 d . . . . .
C22 C 1.27591(19) 0.03562(12) 1.17060(19) 0.0365(6) Uani 1 1 d . . . . .
H22 H 1.246520 0.025692 1.212624 0.044 Uiso 1 1 calc R . . . .
C23 C 1.3430(2) 0.00705(13) 1.1539(2) 0.0427(7) Uani 1 1 d . . . . .
H23 H 1.359465 -0.022626 1.184472 0.051 Uiso 1 1 calc R . . . .
C24 C 1.3865(2) 0.02127(14) 1.0929(2) 0.0469(8) Uani 1 1 d . . . . .
H24 H 1.432993 0.001670 1.082228 0.056 Uiso 1 1 calc R . . . .
C25 C 1.3620(2) 0.06397(14) 1.0478(2) 0.0479(8) Uani 1 1 d . . . . .
H25 H 1.391589 0.073519 1.005697 0.057 Uiso 1 1 calc R . . . .
C26 C 1.2948(2) 0.09288(13) 1.0635(2) 0.0435(7) Uani 1 1 d . . . . .
H26 H 1.278058 0.122129 1.032110 0.052 Uiso 1 1 calc R . . . .
C27 C 1.1333(2) 0.21613(14) 1.1146(3) 0.0542(10) Uani 1 1 d . . . . .
H27A H 1.127809 0.230450 1.061425 0.065 Uiso 1 1 calc R . . . .
H27B H 1.078815 0.204411 1.126937 0.065 Uiso 1 1 calc R . . . .
C28 C 1.1636(4) 0.2563(2) 1.1686(4) 0.107(2) Uani 1 1 d . . . . .
H28A H 1.218373 0.266826 1.157457 0.160 Uiso 1 1 calc GR . . . .
H28B H 1.165687 0.242663 1.221399 0.160 Uiso 1 1 calc GR . . . .
H28C H 1.127245 0.286758 1.163417 0.160 Uiso 1 1 calc GR . . . .
C29 C 1.1842(3) 0.0218(2) 1.4067(3) 0.0771(14) Uani 1 1 d D . . . .
H29A H 1.198482 -0.003916 1.368467 0.116 Uiso 1 1 calc GR . . . .
H29B H 1.201942 0.009039 1.458792 0.116 Uiso 1 1 calc GR . . . .
H29C H 1.211436 0.055142 1.397961 0.116 Uiso 1 1 calc GR . . . .
La2 La 0.50700(2) 0.15703(2) 0.85119(2) 0.04606(7) Uani 1 1 d D U . . .
P3 P 0.31873(5) 0.20592(3) 0.91390(5) 0.03706(18) Uani 1 1 d . . . . .
P4 P 0.72173(5) 0.18238(3) 0.84435(6) 0.03983(19) Uani 1 1 d . . . . .
O15 O 0.38045(15) 0.16356(9) 0.91556(18) 0.0554(7) Uani 1 1 d . . . . .
O16 O 0.30149(17) 0.22829(10) 0.99387(14) 0.0512(6) Uani 1 1 d . . . . .
O17 O 0.65684(14) 0.14459(9) 0.86010(16) 0.0465(6) Uani 1 1 d . . . . .
O18 O 0.78034(15) 0.16629(10) 0.78322(16) 0.0514(6) Uani 1 1 d . . . . .
O22 O 0.4193(2) 0.06871(12) 0.8365(2) 0.0773(10) Uani 1 1 d . . . . .
O23 O 0.52424(15) 0.07226(10) 0.77303(19) 0.0583(7) Uani 1 1 d . . . . .
O24 O 0.44314(19) 0.00569(11) 0.7582(2) 0.0747(9) Uani 1 1 d . . . . .
O25 O 0.4104(3) 0.15854(16) 0.7223(4) 0.1105(18) Uani 1 1 d . . . . .
O26 O 0.5363(3) 0.17423(14) 0.7075(2) 0.0933(13) Uani 1 1 d . . . . .
O27 O 0.4565(4) 0.15059(16) 0.6073(3) 0.132(2) Uani 1 1 d . . . . .
N6 N 0.43344(15) 0.25484(9) 0.84486(16) 0.0337(5) Uani 1 1 d . . . . .
N7 N 0.59390(15) 0.24610(9) 0.82064(15) 0.0338(5) Uani 1 1 d . . . . .
N9 N 0.46128(19) 0.04773(11) 0.7891(2) 0.0568(9) Uani 1 1 d . . . . .
N10 N 0.4686(5) 0.16050(17) 0.6776(4) 0.108(2) Uani 1 1 d . . . . .
C30 C 0.3468(2) 0.34699(12) 0.8084(2) 0.0404(7) Uani 1 1 d . . . . .
H30 H 0.316653 0.377976 0.795381 0.049 Uiso 1 1 calc R . . . .
C31 C 0.3113(2) 0.30625(12) 0.8443(2) 0.0418(7) Uani 1 1 d . . . . .
H31 H 0.256874 0.308899 0.857478 0.050 Uiso 1 1 calc R . . . .
C32 C 0.35696(18) 0.26072(11) 0.86114(19) 0.0352(6) Uani 1 1 d . . . . .
C33 C 0.46951(18) 0.29554(11) 0.81142(18) 0.0327(6) Uani 1 1 d . . . . .
C34 C 0.42756(19) 0.34262(11) 0.79108(19) 0.0345(6) Uani 1 1 d . . . . .
C35 C 0.4685(2) 0.38348(12) 0.75352(19) 0.0388(7) Uani 1 1 d . . . . .
H35 H 0.439974 0.414795 0.738858 0.047 Uiso 1 1 calc R . . . .
C36 C 0.5465(2) 0.37822(12) 0.73869(19) 0.0402(7) Uani 1 1 d . . . . .
H36 H 0.572096 0.405764 0.713378 0.048 Uiso 1 1 calc R . . . .
C37 C 0.59165(19) 0.33188(12) 0.76037(18) 0.0357(6) Uani 1 1 d . . . . .
C38 C 0.55391(18) 0.29058(11) 0.79705(18) 0.0327(6) Uani 1 1 d . . . . .
C39 C 0.67238(18) 0.24246(12) 0.80887(19) 0.0354(6) Uani 1 1 d . . . . .
C40 C 0.71499(19) 0.28155(13) 0.7732(2) 0.0407(7) Uani 1 1 d . . . . .
H40 H 0.771074 0.277366 0.766490 0.049 Uiso 1 1 calc R . . . .
C41 C 0.6738(2) 0.32613(13) 0.7482(2) 0.0404(7) Uani 1 1 d . . . . .
H41 H 0.700960 0.352906 0.722751 0.048 Uiso 1 1 calc R . . . .
C42 C 0.2206(2) 0.18611(13) 0.8742(2) 0.0403(7) Uani 1 1 d . . . . .
C43 C 0.2118(3) 0.13886(17) 0.8356(3) 0.0656(12) Uani 1 1 d . . . . .
H43 H 0.257595 0.117042 0.830348 0.079 Uiso 1 1 calc R . . . .
C44 C 0.1352(4) 0.1242(3) 0.8048(3) 0.100(2) Uani 1 1 d . . . . .
H44 H 0.128183 0.091251 0.779496 0.120 Uiso 1 1 calc R . . . .
C45 C 0.0690(4) 0.1555(3) 0.8096(4) 0.112(3) Uani 1 1 d . . . . .
H45 H 0.016914 0.145024 0.786713 0.135 Uiso 1 1 calc R . . . .
C46 C 0.0785(3) 0.2012(3) 0.8468(4) 0.089(2) Uani 1 1 d . . . . .
H46 H 0.032390 0.223233 0.849482 0.107 Uiso 1 1 calc R . . . .
C47 C 0.1537(2) 0.21758(17) 0.8820(3) 0.0591(11) Uani 1 1 d . . . . .
H47 H 0.158916 0.249397 0.910362 0.071 Uiso 1 1 calc R . . . .
C48 C 0.3666(4) 0.25421(18) 1.0446(3) 0.0787(16) Uani 1 1 d . . . . .
H48A H 0.344943 0.286358 1.067004 0.094 Uiso 1 1 calc R . . . .
H48B H 0.411634 0.264388 1.014014 0.094 Uiso 1 1 calc R . . . .
C49 C 0.3976(3) 0.21776(18) 1.1079(2) 0.0655(12) Uani 1 1 d . . . . .
H49A H 0.416019 0.185158 1.085454 0.098 Uiso 1 1 calc GR . . . .
H49B H 0.353962 0.210042 1.140540 0.098 Uiso 1 1 calc GR . . . .
H49C H 0.443330 0.234173 1.139231 0.098 Uiso 1 1 calc GR . . . .
C50 C 0.79085(19) 0.19736(14) 0.9268(2) 0.0424(7) Uani 1 1 d . . . . .
C51 C 0.7714(2) 0.18481(16) 1.0000(2) 0.0524(9) Uani 1 1 d . . . . .
H51 H 0.722538 0.166306 1.006315 0.063 Uiso 1 1 calc R . . . .
C52 C 0.8226(3) 0.19906(19) 1.0637(2) 0.0606(11) Uani 1 1 d . . . . .
H52 H 0.808820 0.190198 1.113903 0.073 Uiso 1 1 calc R . . . .
C53 C 0.8931(2) 0.22583(19) 1.0558(2) 0.0610(11) Uani 1 1 d . . . . .
H53 H 0.927702 0.235869 1.100212 0.073 Uiso 1 1 calc R . . . .
C54 C 0.9133(3) 0.2380(2) 0.9841(3) 0.0810(17) Uani 1 1 d . . . . .
H54 H 0.962419 0.256293 0.978436 0.097 Uiso 1 1 calc R . . . .
C55 C 0.8629(2) 0.2239(2) 0.9194(3) 0.0749(15) Uani 1 1 d . . . . .
H55 H 0.877753 0.232378 0.869507 0.090 Uiso 1 1 calc R . . . .
C56 C 0.7534(3) 0.1572(2) 0.6991(3) 0.0772(14) Uani 1 1 d . . . . .
H56A H 0.707387 0.180790 0.682606 0.093 Uiso 1 1 calc R . . . .
H56B H 0.798750 0.165420 0.667860 0.093 Uiso 1 1 calc R . . . .
C57 C 0.7285(4) 0.1036(2) 0.6859(4) 0.1017(19) Uani 1 1 d . . . . .
H57A H 0.717596 0.097398 0.630204 0.153 Uiso 1 1 calc GR . . . .
H57B H 0.678950 0.096821 0.711119 0.153 Uiso 1 1 calc GR . . . .
H57C H 0.771952 0.080114 0.707310 0.153 Uiso 1 1 calc GR . . . .
O19 O 0.532(2) 0.0955(7) 0.9651(9) 0.050(4) Uani 0.256(5) 1 d D U P B 1
O20 O 0.6110(12) 0.1245(5) 1.0696(9) 0.041(3) Uani 0.256(5) 1 d D U P B 1
O21 O 0.5680(5) 0.0436(3) 1.0683(5) 0.036(2) Uani 0.256(5) 1 d D U P B 1
N8 N 0.5717(5) 0.0882(3) 1.0339(5) 0.030(2) Uani 0.256(5) 1 d D U P B 1
O19A O 0.5432(8) 0.0997(4) 0.9699(5) 0.068(2) Uani 0.744(5) 1 d D U P B 2
O20A O 0.6010(7) 0.1333(5) 1.0757(5) 0.132(4) Uani 0.744(5) 1 d D U P B 2
O21A O 0.5575(2) 0.19469(19) 0.9847(2) 0.0623(12) Uani 0.744(5) 1 d D U P B 2
N8A N 0.5674(3) 0.1414(3) 1.0110(4) 0.0876(19) Uani 0.744(5) 1 d D U P B 2
O28 O 0.9576(2) 0.44094(14) 1.04225(19) 0.0767(9) Uani 1 1 d D . . . .
C58 C 0.9500(3) 0.3928(2) 1.0827(3) 0.0775(14) Uani 1 1 d . . . . .
H58A H 0.984412 0.366127 1.061681 0.116 Uiso 1 1 calc GR . . . .
H58B H 0.893124 0.381280 1.076523 0.116 Uiso 1 1 calc GR . . . .
H58C H 0.967399 0.398002 1.137715 0.116 Uiso 1 1 calc GR . . . .
H28 H 0.957(4) 0.432(2) 0.9937(15) 0.116 Uiso 1 1 d DR . . . .
O2A O 0.8109(4) -0.0284(3) 1.3396(4) 0.0545(19) Uani 0.413(8) 1 d D U P A 2
C19A C 0.8262(10) -0.0580(5) 1.4107(7) 0.070(3) Uani 0.413(8) 1 d D U P A 2
H19C H 0.803896 -0.041354 1.455550 0.084 Uiso 0.413(8) 1 calc R . P A 2
H19D H 0.884194 -0.067441 1.423340 0.084 Uiso 0.413(8) 1 calc R . P A 2
C20A C 0.7720(12) -0.1049(6) 1.3742(10) 0.085(4) Uani 0.413(8) 1 d D U P A 2
H20D H 0.759163 -0.098858 1.318678 0.128 Uiso 0.413(8) 1 calc GR . P A 2
H20E H 0.721292 -0.106884 1.399158 0.128 Uiso 0.413(8) 1 calc GR . P A 2
H20F H 0.801949 -0.137898 1.382252 0.128 Uiso 0.413(8) 1 calc GR . 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
La1 O1 2.516(2) . ?
La1 O3 2.523(2) . ?
La1 O5 2.730(3) . ?
La1 O6 2.612(3) . ?
La1 O8 2.628(3) . ?
La1 O9 2.705(3) . ?
La1 O11 2.743(3) . ?
La1 O12 2.640(3) . ?
La1 O14 2.550(3) . ?
La1 N1 2.787(3) . ?
La1 N2 2.790(3) . ?
P1 O1 1.485(3) . ?
P1 O2 1.571(4) . ?
P1 C3 1.816(5) . ?
P1 C13 1.755(6) . ?
P1 O2A 1.730(7) . ?
P2 O3 1.482(2) . ?
P2 O4 1.565(2) . ?
P2 C10 1.822(3) . ?
P2 C21 1.785(3) . ?
O2 C19 1.461(9) . ?
O4 C27 1.460(4) . ?
O5 N3 1.249(3) . ?
O6 N3 1.264(3) . ?
O7 N3 1.225(3) . ?
O8 N4 1.266(4) . ?
O9 N4 1.251(4) . ?
O10 N4 1.234(4) . ?
O11 N5 1.252(4) . ?
O12 N5 1.260(3) . ?
O13 N5 1.227(4) . ?
O14 H14 0.883(9) . ?
O14 C29 1.431(5) . ?
N1 C3 1.332(5) . ?
N1 C4 1.353(5) . ?
N2 C9 1.359(4) . ?
N2 C10 1.335(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(7) . ?
C1 C5 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(5) . ?
C4 C5 1.417(5) . ?
C4 C9 1.453(5) . ?
C5 C6 1.421(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.329(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.431(5) . ?
C8 C9 1.410(5) . ?
C8 C12 1.394(6) . ?
C10 C11 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(9) . ?
C13 C18 1.438(7) . ?
C14 H14A 0.9500 . ?
C14 C15 1.376(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.423(13) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.631(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(4) . ?
C21 C26 1.401(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.447(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
La2 O15 2.469(3) . ?
La2 O17 2.482(2) . ?
La2 O22 2.678(3) . ?
La2 O23 2.586(3) . ?
La2 O25 2.620(5) . ?
La2 O26 2.628(4) . ?
La2 N6 2.774(2) . ?
La2 N7 2.768(3) . ?
La2 O19 2.531(14) . ?
La2 O19A 2.553(5) . ?
La2 O21A 2.575(4) . ?
La2 N8A 2.887(6) . ?
P3 O15 1.484(2) . ?
P3 O16 1.555(3) . ?
P3 C32 1.819(3) . ?
P3 C42 1.771(3) . ?
P4 O17 1.486(2) . ?
P4 O18 1.560(3) . ?
P4 C39 1.816(3) . ?
P4 C50 1.784(4) . ?
O16 C48 1.478(5) . ?
O18 C56 1.504(6) . ?
O22 N9 1.247(5) . ?
O23 N9 1.268(4) . ?
O24 N9 1.224(4) . ?
O25 N10 1.295(8) . ?
O26 N10 1.236(7) . ?
O27 N10 1.245(7) . ?
N6 C32 1.329(4) . ?
N6 C33 1.356(4) . ?
N7 C38 1.357(4) . ?
N7 C39 1.334(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(5) . ?
C30 C34 1.399(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(4) . ?
C33 C34 1.415(4) . ?
C33 C38 1.444(4) . ?
C34 C35 1.434(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.344(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.429(4) . ?
C37 C38 1.408(4) . ?
C37 C41 1.400(5) . ?
C39 C40 1.400(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(5) . ?
C42 C47 1.382(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.337(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.493(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.379(5) . ?
C50 C55 1.385(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.357(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(6) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.440(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O19 N8 1.317(14) . ?
O20 N8 1.259(12) . ?
O21 N8 1.292(10) . ?
O19A N8A 1.321(10) . ?
O20A N8A 1.221(9) . ?
O21A N8A 1.441(8) . ?
O28 C58 1.427(6) . ?
O28 H28 0.87(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O2A C19A 1.451(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.590(13) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 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
O1 La1 O3 168.71(7) . . ?
O1 La1 O5 73.54(8) . . ?
O1 La1 O6 117.16(8) . . ?
O1 La1 O8 65.45(9) . . ?
O1 La1 O9 107.05(9) . . ?
O1 La1 O11 68.34(9) . . ?
O1 La1 O12 113.14(8) . . ?
O1 La1 O14 73.38(9) . . ?
O1 La1 N1 65.80(9) . . ?
O1 La1 N2 124.75(8) . . ?
O3 La1 O5 114.43(7) . . ?
O3 La1 O6 68.50(7) . . ?
O3 La1 O8 109.36(7) . . ?
O3 La1 O9 64.68(8) . . ?
O3 La1 O11 111.58(7) . . ?
O3 La1 O12 64.92(7) . . ?
O3 La1 O14 95.85(8) . . ?
O3 La1 N1 124.69(9) . . ?
O3 La1 N2 65.54(7) . . ?
O5 La1 O11 119.39(8) . . ?
O5 La1 N1 60.30(8) . . ?
O5 La1 N2 83.34(8) . . ?
O6 La1 O5 47.18(7) . . ?
O6 La1 O8 72.70(9) . . ?
O6 La1 O9 70.38(9) . . ?
O6 La1 O11 152.57(9) . . ?
O6 La1 O12 127.54(8) . . ?
O6 La1 N1 94.90(9) . . ?
O6 La1 N2 73.30(8) . . ?
O8 La1 O5 66.76(8) . . ?
O8 La1 O9 47.39(8) . . ?
O8 La1 O11 128.49(9) . . ?
O8 La1 O12 145.72(9) . . ?
O8 La1 N1 115.12(9) . . ?
O8 La1 N2 144.74(8) . . ?
O9 La1 O5 99.17(8) . . ?
O9 La1 O11 135.87(8) . . ?
O9 La1 N1 159.18(8) . . ?
O9 La1 N2 126.05(8) . . ?
O11 La1 N1 61.69(8) . . ?
O11 La1 N2 81.86(8) . . ?
O12 La1 O5 147.46(8) . . ?
O12 La1 O9 108.25(8) . . ?
O12 La1 O11 46.87(8) . . ?
O12 La1 N1 92.35(9) . . ?
O12 La1 N2 66.55(8) . . ?
O14 La1 O5 138.27(9) . . ?
O14 La1 O6 137.78(9) . . ?
O14 La1 O8 76.73(9) . . ?
O14 La1 O9 67.53(9) . . ?
O14 La1 O11 69.35(9) . . ?
O14 La1 O12 70.63(9) . . ?
O14 La1 N1 124.53(9) . . ?
O14 La1 N2 137.18(8) . . ?
N1 La1 N2 59.15(9) . . ?
O1 P1 O2 116.0(2) . . ?
O1 P1 C3 108.54(16) . . ?
O1 P1 C13 112.6(2) . . ?
O1 P1 O2A 113.9(3) . . ?
O2 P1 C3 114.8(3) . . ?
O2 P1 C13 91.5(3) . . ?
C13 P1 C3 112.5(2) . . ?
O2A P1 C3 86.4(3) . . ?
O2A P1 C13 119.6(3) . . ?
O3 P2 O4 117.59(13) . . ?
O3 P2 C10 108.44(14) . . ?
O3 P2 C21 113.64(14) . . ?
O4 P2 C10 105.34(14) . . ?
O4 P2 C21 100.49(14) . . ?
C21 P2 C10 110.90(15) . . ?
P1 O1 La1 128.35(15) . . ?
C19 O2 P1 118.0(5) . . ?
P2 O3 La1 129.12(12) . . ?
C27 O4 P2 122.9(2) . . ?
N3 O5 La1 95.18(17) . . ?
N3 O6 La1 100.58(18) . . ?
N4 O8 La1 99.52(19) . . ?
N4 O9 La1 96.20(19) . . ?
N5 O11 La1 95.55(18) . . ?
N5 O12 La1 100.42(19) . . ?
La1 O14 H14 123.8(15) . . ?
C29 O14 La1 122.6(3) . . ?
C29 O14 H14 106.5(14) . . ?
C3 N1 La1 120.3(2) . . ?
C3 N1 C4 118.0(3) . . ?
C4 N1 La1 121.7(2) . . ?
C9 N2 La1 121.9(2) . . ?
C10 N2 La1 120.8(2) . . ?
C10 N2 C9 117.3(3) . . ?
O5 N3 O6 116.8(3) . . ?
O7 N3 O5 122.3(3) . . ?
O7 N3 O6 121.0(3) . . ?
O9 N4 O8 116.8(3) . . ?
O10 N4 O8 120.8(3) . . ?
O10 N4 O9 122.3(3) . . ?
O11 N5 O12 117.1(3) . . ?
O13 N5 O11 122.1(3) . . ?
O13 N5 O12 120.7(3) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C5 120.2(4) . . ?
C5 C1 H1 119.9 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
N1 C3 P1 116.3(3) . . ?
N1 C3 C2 122.8(4) . . ?
C2 C3 P1 120.9(3) . . ?
N1 C4 C5 122.9(4) . . ?
N1 C4 C9 119.1(3) . . ?
C5 C4 C9 117.9(4) . . ?
C1 C5 C4 117.1(4) . . ?
C1 C5 C6 122.9(4) . . ?
C4 C5 C6 120.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.6(4) . . ?
C12 C8 C7 121.9(4) . . ?
C12 C8 C9 118.5(3) . . ?
N2 C9 C4 118.1(3) . . ?
N2 C9 C8 122.2(3) . . ?
C8 C9 C4 119.7(3) . . ?
N2 C10 P2 116.1(2) . . ?
N2 C10 C11 123.7(3) . . ?
C11 C10 P2 120.2(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C8 C12 H12 120.3 . . ?
C11 C12 C8 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C14 C13 P1 120.2(4) . . ?
C14 C13 C18 120.2(6) . . ?
C18 C13 P1 119.3(6) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(9) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(7) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 122.0 . . ?
C17 C18 C13 116.1(8) . . ?
C17 C18 H18 122.0 . . ?
O2 C19 H19A 112.2 . . ?
O2 C19 H19B 112.2 . . ?
O2 C19 C20 97.9(7) . . ?
H19A C19 H19B 109.8 . . ?
C20 C19 H19A 112.2 . . ?
C20 C19 H19B 112.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 119.2(2) . . ?
C22 C21 C26 119.4(3) . . ?
C26 C21 P2 121.3(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
O4 C27 H27A 109.7 . . ?
O4 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 O4 109.7(4) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 La2 O17 149.49(10) . . ?
O15 La2 O22 68.11(10) . . ?
O15 La2 O23 115.84(9) . . ?
O15 La2 O25 85.16(17) . . ?
O15 La2 O26 131.44(12) . . ?
O15 La2 N6 64.61(7) . . ?
O15 La2 N7 120.56(8) . . ?
O15 La2 O19 76.6(8) . . ?
O15 La2 O19A 79.3(3) . . ?
O15 La2 O21A 77.28(11) . . ?
O15 La2 N8A 78.50(13) . . ?
O17 La2 O22 115.07(9) . . ?
O17 La2 O23 76.45(8) . . ?
O17 La2 O25 125.05(16) . . ?
O17 La2 O26 78.82(12) . . ?
O17 La2 N6 123.15(7) . . ?
O17 La2 N7 65.52(7) . . ?
O17 La2 O19 77.6(8) . . ?
O17 La2 O19A 73.9(3) . . ?
O17 La2 O21A 76.05(10) . . ?
O17 La2 N8A 70.99(12) . . ?
O22 La2 N6 121.60(9) . . ?
O22 La2 N7 163.50(10) . . ?
O22 La2 N8A 96.19(18) . . ?
O23 La2 O22 48.02(9) . . ?
O23 La2 O25 69.63(11) . . ?
O23 La2 O26 66.45(10) . . ?
O23 La2 N6 143.39(9) . . ?
O23 La2 N7 120.09(8) . . ?
O23 La2 N8A 110.15(18) . . ?
O25 La2 O22 69.67(14) . . ?
O25 La2 O26 48.51(17) . . ?
O25 La2 N6 74.07(10) . . ?
O25 La2 N7 96.15(14) . . ?
O25 La2 N8A 161.64(19) . . ?
O26 La2 O22 101.40(11) . . ?
O26 La2 N6 86.11(11) . . ?
O26 La2 N7 62.18(9) . . ?
O26 La2 N8A 149.34(15) . . ?
N6 La2 N8A 105.76(17) . . ?
N7 La2 N6 59.03(8) . . ?
N7 La2 N8A 99.33(16) . . ?
O19 La2 O22 66.3(5) . . ?
O19 La2 O23 82.7(5) . . ?
O19 La2 O25 135.9(5) . . ?
O19 La2 O26 144.7(7) . . ?
O19 La2 N6 128.9(7) . . ?
O19 La2 N7 127.7(6) . . ?
O19A La2 O22 71.1(2) . . ?
O19A La2 O23 85.2(3) . . ?
O19A La2 O25 140.8(3) . . ?
O19A La2 O26 144.5(3) . . ?
O19A La2 N6 128.0(3) . . ?
O19A La2 N7 122.8(2) . . ?
O19A La2 O21A 57.0(2) . . ?
O19A La2 N8A 27.2(2) . . ?
O21A La2 O22 121.67(13) . . ?
O21A La2 O23 138.05(12) . . ?
O21A La2 O25 151.85(14) . . ?
O21A La2 O26 136.17(12) . . ?
O21A La2 N6 78.55(11) . . ?
O21A La2 N7 74.81(11) . . ?
O21A La2 N8A 29.90(18) . . ?
O15 P3 O16 115.83(17) . . ?
O15 P3 C32 107.42(14) . . ?
O15 P3 C42 113.52(16) . . ?
O16 P3 C32 105.73(15) . . ?
O16 P3 C42 102.29(16) . . ?
C42 P3 C32 111.86(15) . . ?
O17 P4 O18 117.40(15) . . ?
O17 P4 C39 107.69(14) . . ?
O17 P4 C50 113.98(16) . . ?
O18 P4 C39 106.15(15) . . ?
O18 P4 C50 102.34(16) . . ?
C50 P4 C39 108.78(16) . . ?
P3 O15 La2 130.50(14) . . ?
C48 O16 P3 120.8(3) . . ?
P4 O17 La2 129.52(13) . . ?
C56 O18 P4 124.0(3) . . ?
N9 O22 La2 95.5(2) . . ?
N9 O23 La2 99.4(2) . . ?
N10 O25 La2 95.1(3) . . ?
N10 O26 La2 96.3(4) . . ?
C32 N6 La2 120.95(18) . . ?
C32 N6 C33 118.1(2) . . ?
C33 N6 La2 119.88(19) . . ?
C38 N7 La2 120.01(18) . . ?
C39 N7 La2 120.08(19) . . ?
C39 N7 C38 117.6(3) . . ?
O22 N9 La2 60.60(18) . . ?
O22 N9 O23 116.9(3) . . ?
O23 N9 La2 56.49(18) . . ?
O24 N9 La2 174.7(3) . . ?
O24 N9 O22 122.6(3) . . ?
O24 N9 O23 120.5(4) . . ?
O25 N10 La2 59.6(3) . . ?
O26 N10 La2 59.7(3) . . ?
O26 N10 O25 116.8(6) . . ?
O26 N10 O27 121.5(8) . . ?
O27 N10 La2 166.3(3) . . ?
O27 N10 O25 121.7(7) . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C34 119.7(3) . . ?
C34 C30 H30 120.2 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(3) . . ?
C32 C31 H31 120.7 . . ?
N6 C32 P3 113.8(2) . . ?
N6 C32 C31 123.5(3) . . ?
C31 C32 P3 122.5(2) . . ?
N6 C33 C34 122.2(3) . . ?
N6 C33 C38 118.5(3) . . ?
C34 C33 C38 119.2(3) . . ?
C30 C34 C33 117.8(3) . . ?
C30 C34 C35 122.7(3) . . ?
C33 C34 C35 119.4(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(3) . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 119.8(3) . . ?
C41 C37 C36 122.3(3) . . ?
C41 C37 C38 117.9(3) . . ?
N7 C38 C33 118.0(3) . . ?
N7 C38 C37 122.7(3) . . ?
C37 C38 C33 119.3(3) . . ?
N7 C39 P4 114.6(2) . . ?
N7 C39 C40 123.7(3) . . ?
C40 C39 P4 121.7(2) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 H40 120.8 . . ?
C37 C41 H41 120.2 . . ?
C40 C41 C37 119.7(3) . . ?
C40 C41 H41 120.2 . . ?
C43 C42 P3 119.1(3) . . ?
C43 C42 C47 120.6(4) . . ?
C47 C42 P3 120.3(3) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.4(5) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(6) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(6) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C46 117.9(5) . . ?
C42 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
O16 C48 H48A 109.7 . . ?
O16 C48 H48B 109.7 . . ?
O16 C48 C49 109.7(3) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 P4 120.2(3) . . ?
C51 C50 C55 118.6(4) . . ?
C55 C50 P4 121.1(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(4) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
O18 C56 H56A 109.5 . . ?
O18 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 O18 110.8(5) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N8 O19 La2 145.7(14) . . ?
O20 N8 O19 122.1(12) . . ?
O20 N8 O21 117.7(10) . . ?
O21 N8 O19 120.1(11) . . ?
N8A O19A La2 90.6(4) . . ?
N8A O21A La2 87.1(3) . . ?
O19A N8A La2 62.2(3) . . ?
O19A N8A O21A 124.8(5) . . ?
O20A N8A La2 172.9(7) . . ?
O20A N8A O19A 116.7(9) . . ?
O20A N8A O21A 118.5(8) . . ?
O21A N8A La2 63.0(3) . . ?
C58 O28 H28 105(4) . . ?
O28 C58 H58A 109.5 . . ?
O28 C58 H58B 109.5 . . ?
O28 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C19A O2A P1 115.7(7) . . ?
O2A C19A H19C 113.6 . . ?
O2A C19A H19D 113.6 . . ?
O2A C19A C20A 90.4(10) . . ?
H19C C19A H19D 110.8 . . ?
C20A C19A H19C 113.6 . . ?
C20A C19A H19D 113.6 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O5 N3 O6 5.2(3) . . . . ?
La1 O5 N3 O7 -175.4(3) . . . . ?
La1 O6 N3 O5 -5.5(3) . . . . ?
La1 O6 N3 O7 175.1(2) . . . . ?
La1 O8 N4 O9 2.4(3) . . . . ?
La1 O8 N4 O10 -179.0(3) . . . . ?
La1 O9 N4 O8 -2.3(3) . . . . ?
La1 O9 N4 O10 179.1(3) . . . . ?
La1 O11 N5 O12 -2.3(3) . . . . ?
La1 O11 N5 O13 176.3(3) . . . . ?
La1 O12 N5 O11 2.4(3) . . . . ?
La1 O12 N5 O13 -176.2(3) . . . . ?
La1 N1 C3 P1 -0.3(4) . . . . ?
La1 N1 C3 C2 -179.9(3) . . . . ?
La1 N1 C4 C5 180.0(3) . . . . ?
La1 N1 C4 C9 0.8(4) . . . . ?
La1 N2 C9 C4 0.8(4) . . . . ?
La1 N2 C9 C8 -179.2(3) . . . . ?
La1 N2 C10 P2 -2.1(3) . . . . ?
La1 N2 C10 C11 179.0(3) . . . . ?
P1 O2 C19 C20 -171.2(6) . . . . ?
P1 C13 C14 C15 -176.9(4) . . . . ?
P1 C13 C18 C17 177.1(5) . . . . ?
P1 O2A C19A C20A 162.5(9) . . . . ?
P2 O4 C27 C28 113.3(4) . . . . ?
P2 C10 C11 C12 -179.0(3) . . . . ?
P2 C21 C22 C23 -178.0(2) . . . . ?
P2 C21 C26 C25 177.7(3) . . . . ?
O1 P1 O2 C19 -59.3(8) . . . . ?
O1 P1 C3 N1 -5.3(3) . . . . ?
O1 P1 C3 C2 174.2(3) . . . . ?
O1 P1 C13 C14 17.4(5) . . . . ?
O1 P1 C13 C18 -157.0(4) . . . . ?
O1 P1 O2A C19A 61.5(11) . . . . ?
O2 P1 O1 La1 141.0(3) . . . . ?
O2 P1 C3 N1 -137.0(3) . . . . ?
O2 P1 C3 C2 42.5(4) . . . . ?
O2 P1 C13 C14 136.6(4) . . . . ?
O2 P1 C13 C18 -37.8(4) . . . . ?
O3 P2 O4 C27 -65.5(3) . . . . ?
O3 P2 C10 N2 1.0(3) . . . . ?
O3 P2 C10 C11 179.9(3) . . . . ?
O3 P2 C21 C22 24.7(3) . . . . ?
O3 P2 C21 C26 -153.9(3) . . . . ?
O4 P2 O3 La1 120.10(15) . . . . ?
O4 P2 C10 N2 -125.7(2) . . . . ?
O4 P2 C10 C11 53.2(3) . . . . ?
O4 P2 C21 C22 151.2(2) . . . . ?
O4 P2 C21 C26 -27.4(3) . . . . ?
N1 C4 C5 C1 -0.9(6) . . . . ?
N1 C4 C5 C6 -179.3(4) . . . . ?
N1 C4 C9 N2 -1.0(5) . . . . ?
N1 C4 C9 C8 179.0(3) . . . . ?
N2 C10 C11 C12 -0.1(6) . . . . ?
C1 C2 C3 P1 -178.8(4) . . . . ?
C1 C2 C3 N1 0.7(7) . . . . ?
C1 C5 C6 C7 -178.5(5) . . . . ?
C2 C1 C5 C4 0.8(8) . . . . ?
C2 C1 C5 C6 179.1(5) . . . . ?
C3 P1 O1 La1 9.9(3) . . . . ?
C3 P1 O2 C19 68.7(7) . . . . ?
C3 P1 C13 C14 -105.7(4) . . . . ?
C3 P1 C13 C18 79.9(4) . . . . ?
C3 P1 O2A C19A 170.2(10) . . . . ?
C3 N1 C4 C5 0.9(5) . . . . ?
C3 N1 C4 C9 -178.3(3) . . . . ?
C4 N1 C3 P1 178.8(3) . . . . ?
C4 N1 C3 C2 -0.8(6) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C1 C2 C3 -0.7(8) . . . . ?
C5 C4 C9 N2 179.7(3) . . . . ?
C5 C4 C9 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 0.8(8) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C6 C7 C8 C12 179.1(5) . . . . ?
C7 C8 C9 N2 -179.1(4) . . . . ?
C7 C8 C9 C4 0.9(5) . . . . ?
C7 C8 C12 C11 -180.0(4) . . . . ?
C9 N2 C10 P2 179.9(2) . . . . ?
C9 N2 C10 C11 1.0(5) . . . . ?
C9 C4 C5 C1 178.3(4) . . . . ?
C9 C4 C5 C6 -0.1(6) . . . . ?
C9 C8 C12 C11 0.3(6) . . . . ?
C10 P2 O3 La1 0.84(19) . . . . ?
C10 P2 O4 C27 55.3(3) . . . . ?
C10 P2 C21 C22 -97.7(3) . . . . ?
C10 P2 C21 C26 83.6(3) . . . . ?
C10 N2 C9 C4 178.7(3) . . . . ?
C10 N2 C9 C8 -1.2(5) . . . . ?
C10 C11 C12 C8 -0.6(6) . . . . ?
C12 C8 C9 N2 0.6(5) . . . . ?
C12 C8 C9 C4 -179.4(4) . . . . ?
C13 P1 O1 La1 -115.4(2) . . . . ?
C13 P1 O2 C19 -175.5(7) . . . . ?
C13 P1 C3 N1 120.0(3) . . . . ?
C13 P1 C3 C2 -60.4(4) . . . . ?
C13 P1 O2A C19A -75.8(10) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
C14 C13 C18 C17 2.6(8) . . . . ?
C14 C15 C16 C17 -0.4(12) . . . . ?
C15 C16 C17 C18 0.7(14) . . . . ?
C16 C17 C18 C13 -1.7(11) . . . . ?
C18 C13 C14 C15 -2.5(7) . . . . ?
C21 P2 O3 La1 -122.97(15) . . . . ?
C21 P2 O4 C27 170.6(3) . . . . ?
C21 P2 C10 N2 126.4(2) . . . . ?
C21 P2 C10 C11 -54.6(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C26 C21 C22 C23 0.7(5) . . . . ?
La2 O22 N9 O23 4.2(4) . . . . ?
La2 O22 N9 O24 -175.0(4) . . . . ?
La2 O23 N9 O22 -4.4(4) . . . . ?
La2 O23 N9 O24 174.8(3) . . . . ?
La2 O25 N10 O26 -18.0(5) . . . . ?
La2 O25 N10 O27 164.1(4) . . . . ?
La2 O26 N10 O25 18.0(5) . . . . ?
La2 O26 N10 O27 -164.1(4) . . . . ?
La2 N6 C32 P3 17.5(3) . . . . ?
La2 N6 C32 C31 -166.7(3) . . . . ?
La2 N6 C33 C34 165.7(2) . . . . ?
La2 N6 C33 C38 -15.0(4) . . . . ?
La2 N7 C38 C33 19.1(4) . . . . ?
La2 N7 C38 C37 -161.8(2) . . . . ?
La2 N7 C39 P4 -18.9(3) . . . . ?
La2 N7 C39 C40 162.0(2) . . . . ?
La2 O19 N8 O20 10(5) . . . . ?
La2 O19 N8 O21 -173(3) . . . . ?
La2 O19A N8A O20A -172.1(8) . . . . ?
La2 O19A N8A O21A 7.3(9) . . . . ?
La2 O21A N8A O19A -7.2(9) . . . . ?
La2 O21A N8A O20A 172.1(8) . . . . ?
P3 O16 C48 C49 -102.7(4) . . . . ?
P3 C42 C43 C44 -179.7(4) . . . . ?
P3 C42 C47 C46 177.3(3) . . . . ?
P4 O18 C56 C57 -88.1(5) . . . . ?
P4 C39 C40 C41 -179.6(3) . . . . ?
P4 C50 C51 C52 -176.3(3) . . . . ?
P4 C50 C55 C54 176.0(4) . . . . ?
O15 P3 O16 C48 61.8(3) . . . . ?
O15 P3 C32 N6 -8.4(3) . . . . ?
O15 P3 C32 C31 175.7(3) . . . . ?
O15 P3 C42 C43 -12.3(4) . . . . ?
O15 P3 C42 C47 167.7(3) . . . . ?
O16 P3 O15 La2 -124.1(2) . . . . ?
O16 P3 C32 N6 115.8(3) . . . . ?
O16 P3 C32 C31 -60.0(3) . . . . ?
O16 P3 C42 C43 -137.8(3) . . . . ?
O16 P3 C42 C47 42.1(3) . . . . ?
O17 P4 O18 C56 63.5(4) . . . . ?
O17 P4 C39 N7 14.9(3) . . . . ?
O17 P4 C39 C40 -166.0(3) . . . . ?
O17 P4 C50 C51 -15.3(4) . . . . ?
O17 P4 C50 C55 167.8(4) . . . . ?
O18 P4 O17 La2 -123.52(19) . . . . ?
O18 P4 C39 N7 141.4(2) . . . . ?
O18 P4 C39 C40 -39.4(3) . . . . ?
O18 P4 C50 C51 -143.1(3) . . . . ?
O18 P4 C50 C55 40.0(4) . . . . ?
N6 C33 C34 C30 1.7(5) . . . . ?
N6 C33 C34 C35 -177.9(3) . . . . ?
N6 C33 C38 N7 -2.6(4) . . . . ?
N6 C33 C38 C37 178.2(3) . . . . ?
N7 C39 C40 C41 -0.6(5) . . . . ?
C30 C31 C32 P3 176.0(3) . . . . ?
C30 C31 C32 N6 0.6(5) . . . . ?
C30 C34 C35 C36 179.1(3) . . . . ?
C31 C30 C34 C33 0.3(5) . . . . ?
C31 C30 C34 C35 179.9(3) . . . . ?
C32 P3 O15 La2 -6.2(3) . . . . ?
C32 P3 O16 C48 -57.0(3) . . . . ?
C32 P3 C42 C43 109.4(3) . . . . ?
C32 P3 C42 C47 -70.6(3) . . . . ?
C32 N6 C33 C34 -2.4(5) . . . . ?
C32 N6 C33 C38 176.9(3) . . . . ?
C33 N6 C32 P3 -174.5(2) . . . . ?
C33 N6 C32 C31 1.2(5) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C30 C31 C32 -1.4(5) . . . . ?
C34 C33 C38 N7 176.7(3) . . . . ?
C34 C33 C38 C37 -2.5(4) . . . . ?
C34 C35 C36 C37 -0.5(5) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C35 C36 C37 C41 -177.6(3) . . . . ?
C36 C37 C38 N7 -178.5(3) . . . . ?
C36 C37 C38 C33 0.7(5) . . . . ?
C36 C37 C41 C40 177.3(3) . . . . ?
C38 N7 C39 P4 178.5(2) . . . . ?
C38 N7 C39 C40 -0.6(5) . . . . ?
C38 C33 C34 C30 -177.6(3) . . . . ?
C38 C33 C34 C35 2.8(5) . . . . ?
C38 C37 C41 C40 -1.2(5) . . . . ?
C39 P4 O17 La2 -3.9(2) . . . . ?
C39 P4 O18 C56 -56.9(3) . . . . ?
C39 P4 C50 C51 104.9(3) . . . . ?
C39 P4 C50 C55 -72.0(4) . . . . ?
C39 N7 C38 C33 -178.3(3) . . . . ?
C39 N7 C38 C37 0.8(5) . . . . ?
C39 C40 C41 C37 1.5(5) . . . . ?
C41 C37 C38 N7 0.0(5) . . . . ?
C41 C37 C38 C33 179.2(3) . . . . ?
C42 P3 O15 La2 118.0(2) . . . . ?
C42 P3 O16 C48 -174.2(3) . . . . ?
C42 P3 C32 N6 -133.6(2) . . . . ?
C42 P3 C32 C31 50.5(3) . . . . ?
C42 C43 C44 C45 2.0(8) . . . . ?
C43 C42 C47 C46 -2.7(6) . . . . ?
C43 C44 C45 C46 -1.7(9) . . . . ?
C44 C45 C46 C47 -0.9(8) . . . . ?
C45 C46 C47 C42 3.0(7) . . . . ?
C47 C42 C43 C44 0.3(6) . . . . ?
C50 P4 O17 La2 116.9(2) . . . . ?
C50 P4 O18 C56 -170.9(3) . . . . ?
C50 P4 C39 N7 -109.1(3) . . . . ?
C50 P4 C39 C40 70.0(3) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C50 C55 C54 -0.9(7) . . . . ?
C51 C52 C53 C54 -0.8(8) . . . . ?
C52 C53 C54 C55 0.5(9) . . . . ?
C53 C54 C55 C50 0.3(9) . . . . ?
C55 C50 C51 C52 0.7(6) . . . . ?
O2A P1 O1 La1 104.3(3) . . . . ?
O2A P1 C3 N1 -119.3(4) . . . . ?
O2A P1 C3 C2 60.3(4) . . . . ?
O2A P1 C13 C14 155.3(4) . . . . ?
O2A P1 C13 C18 -19.1(5) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 200 51 ' '
2 0.367 0.754 0.397 17 2 ' '
3 0.500 0.500 1.000 200 51 ' '
4 0.367 0.746 0.897 17 2 ' '
5 0.632 0.254 0.103 17 2 ' '
6 0.632 0.246 0.603 17 2 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
