# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lr03_096_6_auto
_database_code_depnum_ccdc_archive 'CCDC 2389298'
loop_
_audit_author_name
_audit_author_address
'Ran Li'
;Fuzhou University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Lu N6 O6, 4.5[C2H3N]'
_chemical_formula_sum            'C34 H28 Lu N6 O6'
_chemical_formula_weight         791.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONPLuFS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -21.3766 3.7544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9192(4)
_cell_length_b                   25.0115(5)
_cell_length_c                   15.2944(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.505(4)
_cell_angle_gamma                90
_cell_volume                     4212.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      60.0170
_cell_measurement_theta_min      3.0640
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.283
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15520
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        52.927
_diffrn_reflns_theta_max         52.927
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -4.00   0.50    7.50    --  -77.70  97.00-156.00   54
  2  ω    -38.00  -2.00   0.50    7.50    --  -77.70  41.00  -6.00   72
  3  ω    -94.00 -45.00   0.50    7.50    --  -77.70  97.00-156.00   98
  4  ω    -22.00   3.00   0.50    2.00    --   -1.56  57.00-150.00   50
  5  ω      8.00  36.00   0.50    2.00    --   -1.56 -99.00-180.00   56
  6  ω     13.00  62.00   0.50    2.00    --   -1.56  57.00-150.00   98
  7  ω     -8.00  17.00   0.50    2.00    --   -1.56 -99.00   0.00   50
  8  ω     79.00 140.00   0.50    7.50    --   74.58 125.00 150.00  122
  9  ω     51.00 101.00   0.50    7.50    --   74.58-125.00-180.00  100
 10  ω   -137.00 -87.00   0.50    7.50    --  -77.70 -57.00  60.00  100
 11  ω   -151.00 -93.00   0.50    7.50    --  -77.70 -99.00 150.00  116
 12  ω   -150.00-110.00   0.50    7.50    --  -77.70 -92.00  -5.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0316649000
_diffrn_orient_matrix_UB_12      -0.0309211000
_diffrn_orient_matrix_UB_13      -0.0771520000
_diffrn_orient_matrix_UB_21      -0.0352940000
_diffrn_orient_matrix_UB_22      -0.0384078000
_diffrn_orient_matrix_UB_23      0.0449282000
_diffrn_orient_matrix_UB_31      -0.1120710000
_diffrn_orient_matrix_UB_32      0.0208317000
_diffrn_orient_matrix_UB_33      -0.0316434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5668
_reflns_number_total             6966
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.126
_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     436
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²+11.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C15 \\sim N3-C01C
 with sigma of 0.02
 C15-C17 \\sim C01C-C01L
 with sigma of 0.02
 C15-C16 \\sim C01C-C18A
 with sigma of 0.02
 N3-C17 \\sim N3-C01L
 with sigma of 0.04
 N3-C16 \\sim N3-C18A
 with sigma of 0.04
 C17-C16 \\sim C01L-C18A
 with sigma of 0.04
 C17-C15 \\sim C01L-C01C
 with sigma of 0.02
 C18A-C01C \\sim C16-C15
 with sigma of 0.02
 N3-C01C \\sim N3-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C16 \\sim C15 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C01L \\sim C01C \\sim C18A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C01C) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) = Uanis(C16)
Uanis(C01L) = Uanis(C17)
Uanis(C01C) = Uanis(C15)
4. Others
 Sof(H00A)=Sof(C01C)=Sof(H01L)=Sof(C01L)=Sof(H01M)=Sof(H01N)=Sof(H01O)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H3)=Sof(C15)=Sof(H15)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C32(H32), C15(H15), C01C(H01L)
5.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C01L(H01M,H01N,H01O), C18A(H18D,
 H18E,H18F)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N3(H00A), C12(H12), N6(H6), C29(H29), C3(H3A), C10(H10), C11(H11),
 C4(H4), C9(H9), C25(H25), C28(H28), C24(H24), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu01 Lu 0.44177(4) 0.59537(2) 0.73331(3) 0.02585(18) Uani 1 1 d . . . . .
O3 O 0.5493(5) 0.6730(2) 0.7885(4) 0.0596(13) Uani 1 1 d . . . . .
O1 O 0.6120(5) 0.5493(2) 0.7576(3) 0.0604(13) Uani 1 1 d . . . . .
O5 O 0.3352(5) 0.5198(2) 0.7253(4) 0.0631(13) Uani 1 1 d . . . . .
O4 O 0.2643(5) 0.6430(2) 0.6588(4) 0.0663(14) Uani 1 1 d . . . . .
O6 O 0.2524(6) 0.4436(2) 0.6558(4) 0.0837(18) Uani 1 1 d . . . . .
O2 O 0.7715(6) 0.4999(3) 0.8492(4) 0.0832(17) Uani 1 1 d . . . . .
N4 N 0.3810(5) 0.5515(2) 0.5821(4) 0.0528(14) Uani 1 1 d . . . . .
N1 N 0.5459(5) 0.5684(2) 0.8961(4) 0.0490(13) Uani 1 1 d . . . . .
N5 N 0.5107(5) 0.6395(2) 0.6209(4) 0.0503(13) Uani 1 1 d . . . . .
N2 N 0.3437(6) 0.6249(2) 0.8382(4) 0.0526(14) Uani 1 1 d . . . . .
N3 N 0.0984(7) 0.6844(3) 0.6565(5) 0.0747(19) Uani 1 1 d D . . . .
H3 H 0.059256 0.697395 0.690239 0.090 Uiso 0.54(2) 1 calc R U P A 1
H00A H 0.060827 0.697013 0.691675 0.090 Uiso 0.46(2) 1 calc R U P A 2
C12 C 0.1868(7) 0.6732(3) 0.8656(6) 0.0620(19) Uani 1 1 d . . . . .
H12 H 0.116577 0.695146 0.841165 0.074 Uiso 1 1 calc R U . . .
C30 C 0.5779(6) 0.6827(3) 0.6450(5) 0.0519(16) Uani 1 1 d . . . . .
N6 N 0.6589(6) 0.7432(3) 0.7782(5) 0.0652(17) Uani 1 1 d . . . . .
H6 H 0.688415 0.761050 0.742246 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4117(6) 0.5703(3) 0.5122(5) 0.0502(16) Uani 1 1 d . . . . .
C6 C 0.5017(7) 0.5804(3) 0.9616(5) 0.0525(17) Uani 1 1 d . . . . .
C22 C 0.3827(7) 0.5450(3) 0.4250(5) 0.0541(17) Uani 1 1 d . . . . .
C7 C 0.3920(7) 0.6119(3) 0.9298(5) 0.0510(17) Uani 1 1 d . . . . .
C27 C 0.4852(7) 0.6181(3) 0.5346(5) 0.0546(18) Uani 1 1 d . . . . .
C29 C 0.6225(7) 0.7077(3) 0.5818(5) 0.0593(18) Uani 1 1 d . . . . .
H29 H 0.668682 0.739711 0.599499 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5560(7) 0.5653(3) 1.0565(5) 0.0513(16) Uani 1 1 d . . . . .
C8 C 0.3402(7) 0.6274(3) 0.9964(5) 0.0543(17) Uani 1 1 d . . . . .
C3 C 0.7093(7) 0.5219(3) 1.0130(5) 0.0568(17) Uani 1 1 d . . . . .
H3A H 0.782479 0.502080 1.028996 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4997(8) 0.5801(3) 1.1210(5) 0.0613(19) Uani 1 1 d . . . . .
H10 H 0.535189 0.569151 1.185293 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5952(7) 0.7011(3) 0.7429(5) 0.0579(18) Uani 1 1 d . . . . .
C11 C 0.2341(8) 0.6591(3) 0.9597(6) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.195359 0.670692 1.000247 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6629(7) 0.5345(3) 1.0812(5) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.703203 0.522357 1.144461 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3963(8) 0.6098(3) 1.0909(5) 0.0596(19) Uani 1 1 d . . . . .
H9 H 0.360578 0.618883 1.134820 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6448(7) 0.5393(3) 0.9195(5) 0.0554(17) Uani 1 1 d . . . . .
C13 C 0.2445(7) 0.6544(3) 0.8050(5) 0.0558(17) Uani 1 1 d . . . . .
C25 C 0.4931(8) 0.6140(3) 0.3784(6) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.517693 0.629010 0.331468 0.079 Uiso 1 1 calc R U . . .
C26 C 0.5273(7) 0.6400(3) 0.4682(5) 0.0556(17) Uani 1 1 d . . . . .
C28 C 0.5985(7) 0.6854(3) 0.4951(5) 0.0619(19) Uani 1 1 d . . . . .
H28 H 0.630766 0.701126 0.453177 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2009(7) 0.6616(3) 0.7010(6) 0.0595(19) Uani 1 1 d . . . . .
C24 C 0.4247(7) 0.5672(3) 0.3581(6) 0.0627(19) Uani 1 1 d . . . . .
H24 H 0.406024 0.549993 0.298803 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6816(7) 0.5291(3) 0.8380(6) 0.0591(18) Uani 1 1 d . . . . .
C18 C 0.2993(8) 0.4868(3) 0.6568(6) 0.0616(19) Uani 1 1 d . . . . .
C20 C 0.2847(7) 0.4785(3) 0.4835(5) 0.0610(19) Uani 1 1 d . . . . .
H20 H 0.240401 0.446019 0.474919 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3149(7) 0.4984(3) 0.4123(5) 0.0596(18) Uani 1 1 d . . . . .
H21 H 0.289339 0.480212 0.353328 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3197(7) 0.5064(3) 0.5693(5) 0.0604(19) Uani 1 1 d . . . . .
C32 C 0.6851(10) 0.7629(4) 0.8718(7) 0.091(3) Uani 1 1 d . . . . .
H32 H 0.617610 0.752328 0.891893 0.109 Uiso 1 1 calc R U . . .
C15 C 0.043(2) 0.6901(8) 0.5549(10) 0.091(3) Uani 0.54(2) 1 d D U P A 1
H15 H 0.110709 0.700270 0.535073 0.109 Uiso 0.54(2) 1 calc R U P A 1
C34 C 0.6921(14) 0.8245(4) 0.8705(9) 0.122(5) Uani 1 1 d . . . . .
H34A H 0.754201 0.835281 0.846644 0.183 Uiso 1 1 calc R U . . .
H34B H 0.713527 0.838265 0.934847 0.183 Uiso 1 1 calc R U . . .
H34C H 0.613199 0.838938 0.829224 0.183 Uiso 1 1 calc R U . . .
C33 C 0.8050(13) 0.7377(6) 0.9409(8) 0.136(5) Uani 1 1 d . . . . .
H33A H 0.798948 0.698649 0.936263 0.204 Uiso 1 1 calc R U . . .
H33B H 0.819317 0.748740 1.005767 0.204 Uiso 1 1 calc R U . . .
H33C H 0.872576 0.749768 0.924313 0.204 Uiso 1 1 calc R U . . .
C17 C -0.044(2) 0.7350(10) 0.5240(18) 0.096(5) Uani 0.54(2) 1 d D U P A 1
H17A H -0.078962 0.736793 0.454728 0.144 Uiso 0.54(2) 1 calc R U P A 1
H17B H -0.109725 0.729332 0.547085 0.144 Uiso 0.54(2) 1 calc R U P A 1
H17C H -0.002380 0.768555 0.549756 0.144 Uiso 0.54(2) 1 calc R U P A 1
C16 C -0.006(3) 0.6341(9) 0.5035(16) 0.114(5) Uani 0.54(2) 1 d D U P A 1
H16A H -0.043251 0.639530 0.434914 0.171 Uiso 0.54(2) 1 calc R U P A 1
H16B H 0.061498 0.608870 0.518571 0.171 Uiso 0.54(2) 1 calc R U P A 1
H16C H -0.067096 0.619565 0.525718 0.171 Uiso 0.54(2) 1 calc R U P A 1
C01C C 0.037(3) 0.6917(9) 0.5555(11) 0.091(3) Uani 0.46(2) 1 d D U P A 2
H01L H 0.093049 0.680100 0.524119 0.109 Uiso 0.46(2) 1 calc R U P A 2
C01L C 0.001(3) 0.7480(10) 0.528(2) 0.096(5) Uani 0.46(2) 1 d D U P A 2
H01M H -0.040237 0.750619 0.459513 0.144 Uiso 0.46(2) 1 calc R U P A 2
H01N H -0.055022 0.759732 0.558123 0.144 Uiso 0.46(2) 1 calc R U P A 2
H01O H 0.072816 0.770934 0.549979 0.144 Uiso 0.46(2) 1 calc R U P A 2
C18A C -0.077(3) 0.6517(12) 0.524(2) 0.114(5) Uani 0.46(2) 1 d D U P A 2
H18D H -0.122778 0.654573 0.456058 0.171 Uiso 0.46(2) 1 calc R U P A 2
H18E H -0.047801 0.614872 0.540224 0.171 Uiso 0.46(2) 1 calc R U P A 2
H18F H -0.129391 0.661116 0.558063 0.171 Uiso 0.46(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu01 O3 2.301(5) . ?
Lu01 O1 2.237(5) . ?
Lu01 O5 2.255(5) . ?
Lu01 O4 2.312(5) . ?
Lu01 N4 2.407(6) . ?
Lu01 N1 2.415(5) . ?
Lu01 N5 2.435(6) . ?
Lu01 N2 2.433(6) . ?
O3 C31 1.255(9) . ?
O1 C1 1.294(9) . ?
O5 C18 1.271(9) . ?
O4 C14 1.254(9) . ?
O6 C18 1.215(9) . ?
O2 C1 1.253(9) . ?
N4 C23 1.340(9) . ?
N4 C19 1.317(9) . ?
N1 C6 1.332(9) . ?
N1 C2 1.313(9) . ?
N5 C30 1.312(9) . ?
N5 C27 1.346(9) . ?
N2 C7 1.335(9) . ?
N2 C13 1.319(9) . ?
N3 H3 0.8800 . ?
N3 H00A 0.8800 . ?
N3 C14 1.282(10) . ?
N3 C15 1.445(15) . ?
N3 C01C 1.446(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(11) . ?
C12 C13 1.428(11) . ?
C30 C29 1.415(10) . ?
C30 C31 1.503(10) . ?
N6 H6 0.8800 . ?
N6 C31 1.289(9) . ?
N6 C32 1.431(10) . ?
C23 C22 1.394(10) . ?
C23 C27 1.443(11) . ?
C6 C7 1.442(11) . ?
C6 C5 1.397(10) . ?
C22 C24 1.413(11) . ?
C22 C21 1.389(11) . ?
C7 C8 1.430(10) . ?
C27 C26 1.405(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.363(11) . ?
C5 C10 1.439(11) . ?
C5 C4 1.411(11) . ?
C8 C11 1.414(11) . ?
C8 C9 1.411(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.392(11) . ?
C3 C2 1.408(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.359(12) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C2 C1 1.493(11) . ?
C13 C14 1.484(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.431(11) . ?
C25 C24 1.393(12) . ?
C26 C28 1.383(11) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C18 C19 1.530(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(11) . ?
C20 C19 1.402(10) . ?
C21 H21 0.9500 . ?
C32 H32 1.0000 . ?
C32 C34 1.542(15) . ?
C32 C33 1.550(18) . ?
C15 H15 1.0000 . ?
C15 C17 1.480(19) . ?
C15 C16 1.60(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C01C H01L 1.0000 . ?
C01C C01L 1.487(19) . ?
C01C C18A 1.61(2) . ?
C01L H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01L H01O 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Lu01 O4 91.29(18) . . ?
O3 Lu01 N4 131.09(19) . . ?
O3 Lu01 N1 82.14(18) . . ?
O3 Lu01 N5 65.53(18) . . ?
O3 Lu01 N2 80.95(19) . . ?
O1 Lu01 O3 91.75(19) . . ?
O1 Lu01 O5 91.91(19) . . ?
O1 Lu01 O4 161.40(19) . . ?
O1 Lu01 N4 81.10(19) . . ?
O1 Lu01 N1 66.98(19) . . ?
O1 Lu01 N5 79.69(19) . . ?
O1 Lu01 N2 132.89(19) . . ?
O5 Lu01 O3 161.88(19) . . ?
O5 Lu01 O4 90.9(2) . . ?
O5 Lu01 N4 67.03(19) . . ?
O5 Lu01 N1 82.99(19) . . ?
O5 Lu01 N5 132.58(18) . . ?
O5 Lu01 N2 83.57(19) . . ?
O4 Lu01 N4 83.08(19) . . ?
O4 Lu01 N1 131.62(19) . . ?
O4 Lu01 N5 84.90(19) . . ?
O4 Lu01 N2 65.7(2) . . ?
N4 Lu01 N1 135.25(19) . . ?
N4 Lu01 N5 65.6(2) . . ?
N4 Lu01 N2 136.7(2) . . ?
N1 Lu01 N5 132.51(19) . . ?
N1 Lu01 N2 65.9(2) . . ?
N2 Lu01 N5 134.82(19) . . ?
C31 O3 Lu01 124.7(5) . . ?
C1 O1 Lu01 124.8(5) . . ?
C18 O5 Lu01 126.4(5) . . ?
C14 O4 Lu01 123.7(5) . . ?
C23 N4 Lu01 122.2(5) . . ?
C19 N4 Lu01 118.6(5) . . ?
C19 N4 C23 119.2(6) . . ?
C6 N1 Lu01 121.1(5) . . ?
C2 N1 Lu01 119.3(5) . . ?
C2 N1 C6 119.5(6) . . ?
C30 N5 Lu01 120.7(5) . . ?
C30 N5 C27 119.2(6) . . ?
C27 N5 Lu01 120.1(5) . . ?
C7 N2 Lu01 119.7(5) . . ?
C13 N2 Lu01 120.1(5) . . ?
C13 N2 C7 120.2(6) . . ?
C14 N3 H3 117.8 . . ?
C14 N3 H00A 116.2 . . ?
C14 N3 C15 124.5(13) . . ?
C14 N3 C01C 127.7(15) . . ?
C15 N3 H3 117.8 . . ?
C01C N3 H00A 116.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(7) . . ?
C13 C12 H12 120.4 . . ?
N5 C30 C29 121.4(7) . . ?
N5 C30 C31 111.6(6) . . ?
C29 C30 C31 127.0(6) . . ?
C31 N6 H6 117.7 . . ?
C31 N6 C32 124.7(7) . . ?
C32 N6 H6 117.7 . . ?
N4 C23 C22 124.1(7) . . ?
N4 C23 C27 115.3(6) . . ?
C22 C23 C27 120.6(7) . . ?
N1 C6 C7 116.0(6) . . ?
N1 C6 C5 124.1(7) . . ?
C5 C6 C7 119.9(7) . . ?
C23 C22 C24 119.2(7) . . ?
C21 C22 C23 115.6(7) . . ?
C21 C22 C24 125.1(7) . . ?
N2 C7 C6 117.2(7) . . ?
N2 C7 C8 123.4(7) . . ?
C8 C7 C6 119.4(7) . . ?
N5 C27 C23 116.8(7) . . ?
N5 C27 C26 123.0(7) . . ?
C26 C27 C23 120.3(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 H29 120.3 . . ?
C6 C5 C10 119.4(7) . . ?
C6 C5 C4 116.0(7) . . ?
C4 C5 C10 124.6(7) . . ?
C11 C8 C7 115.7(7) . . ?
C9 C8 C7 118.8(7) . . ?
C9 C8 C11 125.6(7) . . ?
C4 C3 H3A 120.9 . . ?
C4 C3 C2 118.2(7) . . ?
C2 C3 H3A 120.9 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
O3 C31 C30 117.4(6) . . ?
O3 C31 N6 122.5(7) . . ?
N6 C31 C30 120.1(7) . . ?
C12 C11 C8 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C8 C11 H11 119.8 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(7) . . ?
C10 C9 H9 119.0 . . ?
N1 C2 C3 122.1(7) . . ?
N1 C2 C1 112.8(6) . . ?
C3 C2 C1 125.0(7) . . ?
N2 C13 C12 121.2(7) . . ?
N2 C13 C14 112.0(6) . . ?
C12 C13 C14 126.7(7) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(8) . . ?
C27 C26 C25 117.8(7) . . ?
C28 C26 C27 117.0(7) . . ?
C28 C26 C25 125.2(7) . . ?
C29 C28 C26 120.1(7) . . ?
C29 C28 H28 119.9 . . ?
C26 C28 H28 119.9 . . ?
O4 C14 N3 122.1(8) . . ?
O4 C14 C13 118.2(6) . . ?
N3 C14 C13 119.6(7) . . ?
C22 C24 H24 119.7 . . ?
C25 C24 C22 120.5(7) . . ?
C25 C24 H24 119.7 . . ?
O1 C1 C2 116.1(6) . . ?
O2 C1 O1 124.1(7) . . ?
O2 C1 C2 119.7(7) . . ?
O5 C18 C19 113.4(6) . . ?
O6 C18 O5 126.6(8) . . ?
O6 C18 C19 120.1(7) . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.3(7) . . ?
C19 C20 H20 120.3 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(7) . . ?
C20 C21 H21 119.6 . . ?
N4 C19 C18 114.2(6) . . ?
N4 C19 C20 121.0(7) . . ?
C20 C19 C18 124.7(7) . . ?
N6 C32 H32 108.8 . . ?
N6 C32 C34 108.9(9) . . ?
N6 C32 C33 109.4(9) . . ?
C34 C32 H32 108.8 . . ?
C34 C32 C33 112.0(10) . . ?
C33 C32 H32 108.8 . . ?
N3 C15 H15 105.1 . . ?
N3 C15 C17 113.3(18) . . ?
N3 C15 C16 111.9(14) . . ?
C17 C15 H15 105.1 . . ?
C17 C15 C16 115.3(17) . . ?
C16 C15 H15 105.1 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C01C H01L 108.7 . . ?
N3 C01C C01L 113.0(17) . . ?
N3 C01C C18A 105.1(17) . . ?
C01L C01C H01L 108.7 . . ?
C01L C01C C18A 113(2) . . ?
C18A C01C H01L 108.7 . . ?
C01C C01L H01M 109.5 . . ?
C01C C01L H01N 109.5 . . ?
C01C C01L H01O 109.5 . . ?
H01M C01L H01N 109.5 . . ?
H01M C01L H01O 109.5 . . ?
H01N C01L H01O 109.5 . . ?
C01C C18A H18D 109.5 . . ?
C01C C18A H18E 109.5 . . ?
C01C C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
Lu01 O3 C31 C30 0.2(10) . . . . ?
Lu01 O3 C31 N6 -177.2(6) . . . . ?
Lu01 O1 C1 O2 174.3(6) . . . . ?
Lu01 O1 C1 C2 -1.9(9) . . . . ?
Lu01 O5 C18 O6 172.3(7) . . . . ?
Lu01 O5 C18 C19 -8.0(10) . . . . ?
Lu01 O4 C14 N3 -174.7(6) . . . . ?
Lu01 O4 C14 C13 2.3(10) . . . . ?
Lu01 N4 C23 C22 177.3(5) . . . . ?
Lu01 N4 C23 C27 0.9(8) . . . . ?
Lu01 N4 C19 C18 -2.2(9) . . . . ?
Lu01 N4 C19 C20 -178.4(6) . . . . ?
Lu01 N1 C6 C7 -2.3(8) . . . . ?
Lu01 N1 C6 C5 178.9(5) . . . . ?
Lu01 N1 C2 C3 -179.5(5) . . . . ?
Lu01 N1 C2 C1 2.6(8) . . . . ?
Lu01 N5 C30 C29 177.6(5) . . . . ?
Lu01 N5 C30 C31 -4.2(8) . . . . ?
Lu01 N5 C27 C23 2.9(8) . . . . ?
Lu01 N5 C27 C26 -176.8(5) . . . . ?
Lu01 N2 C7 C6 0.0(8) . . . . ?
Lu01 N2 C7 C8 -179.8(5) . . . . ?
Lu01 N2 C13 C12 -178.6(5) . . . . ?
Lu01 N2 C13 C14 4.7(8) . . . . ?
O5 C18 C19 N4 6.1(10) . . . . ?
O5 C18 C19 C20 -177.9(8) . . . . ?
O6 C18 C19 N4 -174.2(8) . . . . ?
O6 C18 C19 C20 1.9(13) . . . . ?
N4 C23 C22 C24 -177.1(7) . . . . ?
N4 C23 C22 C21 1.8(11) . . . . ?
N4 C23 C27 N5 -2.5(9) . . . . ?
N4 C23 C27 C26 177.2(6) . . . . ?
N1 C6 C7 N2 1.4(9) . . . . ?
N1 C6 C7 C8 -178.8(6) . . . . ?
N1 C6 C5 C10 -179.5(7) . . . . ?
N1 C6 C5 C4 -1.3(10) . . . . ?
N1 C2 C1 O1 -0.6(10) . . . . ?
N1 C2 C1 O2 -176.9(7) . . . . ?
N5 C30 C29 C28 -2.2(11) . . . . ?
N5 C30 C31 O3 2.6(10) . . . . ?
N5 C30 C31 N6 -179.9(7) . . . . ?
N5 C27 C26 C25 -179.3(7) . . . . ?
N5 C27 C26 C28 0.5(10) . . . . ?
N2 C7 C8 C11 -1.5(10) . . . . ?
N2 C7 C8 C9 177.7(7) . . . . ?
N2 C13 C14 O4 -4.6(10) . . . . ?
N2 C13 C14 N3 172.5(7) . . . . ?
C12 C13 C14 O4 179.0(7) . . . . ?
C12 C13 C14 N3 -3.9(13) . . . . ?
C30 N5 C27 C23 179.5(6) . . . . ?
C30 N5 C27 C26 -0.2(10) . . . . ?
C30 C29 C28 C26 2.5(11) . . . . ?
C23 N4 C19 C18 175.2(6) . . . . ?
C23 N4 C19 C20 -1.0(11) . . . . ?
C23 C22 C24 C25 -0.7(12) . . . . ?
C23 C22 C21 C20 -2.7(11) . . . . ?
C23 C27 C26 C25 1.0(10) . . . . ?
C23 C27 C26 C28 -179.2(7) . . . . ?
C6 N1 C2 C3 -2.5(10) . . . . ?
C6 N1 C2 C1 179.6(6) . . . . ?
C6 C7 C8 C11 178.7(7) . . . . ?
C6 C7 C8 C9 -2.1(10) . . . . ?
C6 C5 C10 C9 -1.6(11) . . . . ?
C6 C5 C4 C3 1.3(10) . . . . ?
C22 C23 C27 N5 -179.0(6) . . . . ?
C22 C23 C27 C26 0.7(10) . . . . ?
C7 N2 C13 C12 0.3(11) . . . . ?
C7 N2 C13 C14 -176.4(7) . . . . ?
C7 C6 C5 C10 1.7(10) . . . . ?
C7 C6 C5 C4 179.9(6) . . . . ?
C7 C8 C11 C12 0.0(11) . . . . ?
C7 C8 C9 C10 2.2(11) . . . . ?
C27 N5 C30 C29 1.0(10) . . . . ?
C27 N5 C30 C31 179.2(6) . . . . ?
C27 C23 C22 C24 -0.9(11) . . . . ?
C27 C23 C22 C21 177.9(6) . . . . ?
C27 C26 C28 C29 -1.7(11) . . . . ?
C29 C30 C31 O3 -179.3(7) . . . . ?
C29 C30 C31 N6 -1.8(12) . . . . ?
C5 C6 C7 N2 -179.6(6) . . . . ?
C5 C6 C7 C8 0.2(10) . . . . ?
C5 C10 C9 C8 -0.3(12) . . . . ?
C3 C2 C1 O1 -178.5(7) . . . . ?
C3 C2 C1 O2 5.2(12) . . . . ?
C10 C5 C4 C3 179.4(7) . . . . ?
C31 C30 C29 C28 179.9(7) . . . . ?
C31 N6 C32 C34 -146.9(9) . . . . ?
C31 N6 C32 C33 90.5(11) . . . . ?
C11 C12 C13 N2 -1.6(12) . . . . ?
C11 C12 C13 C14 174.5(8) . . . . ?
C11 C8 C9 C10 -178.7(8) . . . . ?
C4 C5 C10 C9 -179.7(8) . . . . ?
C4 C3 C2 N1 2.5(11) . . . . ?
C4 C3 C2 C1 -179.8(7) . . . . ?
C9 C8 C11 C12 -179.1(8) . . . . ?
C2 N1 C6 C7 -179.2(6) . . . . ?
C2 N1 C6 C5 1.9(10) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C13 N2 C7 C6 -178.9(6) . . . . ?
C13 N2 C7 C8 1.3(10) . . . . ?
C13 C12 C11 C8 1.4(12) . . . . ?
C25 C26 C28 C29 178.1(8) . . . . ?
C26 C25 C24 C22 2.5(12) . . . . ?
C14 N3 C15 C17 -156.3(17) . . . . ?
C14 N3 C15 C16 71(3) . . . . ?
C14 N3 C01C C01L -128(2) . . . . ?
C14 N3 C01C C18A 109(2) . . . . ?
C24 C22 C21 C20 176.1(8) . . . . ?
C24 C25 C26 C27 -2.6(11) . . . . ?
C24 C25 C26 C28 177.6(8) . . . . ?
C21 C22 C24 C25 -179.4(8) . . . . ?
C21 C20 C19 N4 0.1(12) . . . . ?
C21 C20 C19 C18 -175.7(8) . . . . ?
C19 N4 C23 C22 0.1(11) . . . . ?
C19 N4 C23 C27 -176.3(7) . . . . ?
C19 C20 C21 C22 1.9(12) . . . . ?
C32 N6 C31 O3 -0.1(13) . . . . ?
C32 N6 C31 C30 -177.4(8) . . . . ?
C15 N3 C14 O4 1.7(17) . . . . ?
C15 N3 C14 C13 -175.3(13) . . . . ?
C01C N3 C14 O4 1.5(18) . . . . ?
C01C N3 C14 C13 -175.4(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 395 electrons were 
found in a volume of 1562Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4.5[C2H3N] per Asymmetric Unit 
which account for 396 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.018 -0.837 -0.571 1562.4 395.2 '18 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.904
_oxdiff_exptl_absorpt_empirical_full_min 0.578
# start Validation Reply Form
_vrf_PLAT029_lr03_096_6_auto     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.937 Why?  
RESPONSE: Due to poor crystal quality, some diffraction points are weak,
 resulting in poor data integrity obtained from testing.
;
_vrf_PLAT911_lr03_096_6_auto     
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        468 Report
RESPONSE: Due to poor crystal quality, some diffraction points are weak,
 resulting in poor data integrity obtained from testing.
;
_vrf_PLAT971_lr03_096_6_auto     
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Lu01            2.74 eA-3  
RESPONSE: The redundant electron density around the Lu atom is
 essentially due to the heavy atom effect.
;
_vrf_PLAT974_lr03_096_6_auto     
;
PROBLEM: Check Calcd Negative Resid. Density on      Lu01     -18.23 eA-3  
RESPONSE: The redundant electron density around the Lu atom is
 essentially due to the heavy atom effect.
;
_chemical_properties_physical    Air-sensitive,Efflorescent
####################################################################### 
# 
# 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_l4-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2389302'
loop_
_audit_author_name
_audit_author_address
'Ran Li'
;Fuzhou University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.51 H110.04 N12 O22.51 P'
_chemical_formula_weight         1865.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   27.6432(9)
_cell_length_b                   27.6432(9)
_cell_length_c                   15.0008(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9927.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             3945
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33955
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.845
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_full        66.598
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5839
_reflns_number_gt                4175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5839
_refine_ls_number_parameters     331
_refine_ls_number_restraints     644
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1275
_refine_ls_wR_factor_ref         0.3967
_refine_ls_wR_factor_gt          0.3741
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_restrained_S_all      1.504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.333333 0.666667 0.36133(12) 0.0623(5) Uani 1 3 d S T P . .
O3 O 0.40915(12) 0.78088(12) 0.4315(2) 0.0694(8) Uani 1 1 d . . . . .
O4 O 0.333333 0.666667 0.2637(3) 0.0758(14) Uani 1 3 d S T P . .
O2 O 0.44632(15) 0.91947(14) 0.5616(3) 0.0885(10) Uani 1 1 d . . . . .
N4 N 0.53924(17) 0.95523(16) 0.5854(3) 0.0758(10) Uani 1 1 d . . . . .
H4 H 0.568255 0.984516 0.608977 0.091 Uiso 1 1 calc R U . . .
N3 N 0.54813(16) 1.04649(16) 0.6599(2) 0.0739(10) Uani 1 1 d . . . . .
N2 N 0.6525(2) 1.12821(18) 0.7169(3) 0.0929(14) Uani 1 1 d . . . . .
C25 C 0.42916(18) 0.74404(18) 0.4423(3) 0.0654(9) Uani 1 1 d . U . . .
C26 C 0.39602(17) 0.68829(18) 0.4180(3) 0.0643(10) Uani 1 1 d . U . . .
C23 C 0.50972(19) 0.86046(19) 0.5287(3) 0.0715(10) Uani 1 1 d . U . . .
H23 H 0.471496 0.849258 0.537472 0.086 Uiso 1 1 calc R U . . .
C27 C 0.40993(17) 0.64828(17) 0.4439(3) 0.0639(9) Uani 1 1 d . U . . .
C28 C 0.46067(18) 0.6648(2) 0.4824(3) 0.0691(10) Uani 1 1 d . U . . .
H28 H 0.471249 0.638290 0.499561 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4973(2) 1.00836(19) 0.6299(3) 0.0753(11) Uani 1 1 d . U . . .
C17 C 0.4912(2) 0.9564(2) 0.5896(3) 0.0741(11) Uani 1 1 d . U . . .
C18 C 0.5510(2) 0.9148(2) 0.5495(3) 0.0753(11) Uani 1 1 d . U . . .
C15 C 0.4509(2) 1.0153(2) 0.6363(3) 0.0813(12) Uani 1 1 d . U . . .
H15 H 0.415695 0.987329 0.614140 0.098 Uiso 1 1 calc R U . . .
C29 C 0.49615(19) 0.7215(2) 0.4956(3) 0.0731(11) Uani 1 1 d . U . . .
H29 H 0.532280 0.733094 0.518956 0.088 Uiso 1 1 calc R U . . .
C22 C 0.52408(19) 0.8232(2) 0.4959(3) 0.0752(11) Uani 1 1 d . U . . .
C24 C 0.48246(18) 0.76314(19) 0.4770(3) 0.0711(10) Uani 1 1 d . U . . .
C14 C 0.4564(2) 1.0629(2) 0.6750(3) 0.0835(12) Uani 1 1 d . U . . .
H14 H 0.425006 1.068045 0.680005 0.100 Uiso 1 1 calc R U . . .
C13 C 0.5540(2) 1.0938(2) 0.6977(3) 0.0781(11) Uani 1 1 d . U . . .
C12 C 0.5088(2) 1.1040(2) 0.7070(3) 0.0802(11) Uani 1 1 d . U . . .
C9 C 0.6082(3) 1.1357(2) 0.7281(3) 0.0863(12) Uani 1 1 d . U . . .
C5 C 0.7022(3) 1.1676(3) 0.7430(4) 0.1034(16) Uani 1 1 d . U . . .
C21 C 0.5801(2) 0.8403(2) 0.4807(4) 0.0875(12) Uani 1 1 d . U . . .
H21 H 0.590026 0.814816 0.455936 0.105 Uiso 1 1 calc R U . . .
C11 C 0.5172(3) 1.1538(2) 0.7488(4) 0.0903(13) Uani 1 1 d . U . . .
H11 H 0.486510 1.160048 0.755169 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6058(2) 0.9317(2) 0.5388(4) 0.0929(14) Uani 1 1 d . U . . .
H19 H 0.633736 0.968267 0.555866 0.111 Uiso 1 1 calc R U . . .
C20 C 0.6210(2) 0.8937(2) 0.5015(4) 0.0982(15) Uani 1 1 d . U . . .
H20 H 0.659116 0.905212 0.490981 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5662(3) 1.1911(2) 0.7786(4) 0.0946(14) Uani 1 1 d . U . . .
H10 H 0.570189 1.223634 0.807028 0.114 Uiso 1 1 calc R U . . .
C8 C 0.6138(3) 1.1847(2) 0.7698(4) 0.0943(14) Uani 1 1 d . U . . .
C6 C 0.7118(3) 1.2174(3) 0.7851(4) 0.1145(19) Uani 1 1 d . U . . .
H6 H 0.748363 1.244629 0.803396 0.137 Uiso 1 1 calc R U . . .
C7 C 0.6679(3) 1.2255(3) 0.7989(4) 0.1072(17) Uani 1 1 d . U . . .
H7 H 0.673356 1.258358 0.827984 0.129 Uiso 1 1 calc R U . . .
C4 C 0.7515(4) 1.1609(4) 0.7320(6) 0.140(2) Uani 1 1 d D U . . .
O1 O 0.7987(3) 1.1968(4) 0.7565(7) 0.237(5) Uani 1 1 d . . . . .
N1 N 0.7448(4) 1.1174(4) 0.6875(7) 0.178(2) Uani 1 1 d D U . . .
H1 H 0.711034 1.095363 0.666209 0.213 Uiso 1 1 calc R U . . .
C3 C 0.7877(5) 1.0998(6) 0.6680(10) 0.179(2) Uani 1 1 d . U . . .
H3 H 0.818865 1.125346 0.627581 0.214 Uiso 1 1 calc R U . . .
C1 C 0.7526(7) 1.0383(6) 0.6356(12) 0.239(5) Uani 1 1 d . U . . .
H1A H 0.737813 1.037654 0.575864 0.359 Uiso 1 1 calc R U . . .
H1B H 0.776255 1.021308 0.633500 0.359 Uiso 1 1 calc R U . . .
H1C H 0.721482 1.017329 0.676859 0.359 Uiso 1 1 calc R U . . .
C2 C 0.8051(7) 1.0903(7) 0.7576(12) 0.247(6) Uani 1 1 d . U . . .
H2A H 0.833122 1.078770 0.750243 0.370 Uiso 1 1 calc R U . . .
H2B H 0.821179 1.125002 0.792238 0.370 Uiso 1 1 calc R U . . .
H2C H 0.772538 1.061009 0.788973 0.370 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O4 1.464(5) . ?
P1 C26 1.746(4) 2_665 ?
P1 C26 1.746(4) 3_565 ?
P1 C26 1.746(4) . ?
O3 C25 1.390(5) . ?
O3 C27 1.412(5) 2_665 ?
O2 C17 1.221(6) . ?
N4 C17 1.347(6) . ?
N4 C18 1.418(6) . ?
N4 H4 0.8800 . ?
N3 C16 1.344(6) . ?
N3 C13 1.360(7) . ?
N2 C5 1.317(8) . ?
N2 C9 1.349(8) . ?
C25 C26 1.391(6) . ?
C25 C24 1.394(6) . ?
C26 C27 1.395(6) . ?
C23 C22 1.367(7) . ?
C23 C18 1.393(7) . ?
C23 H23 0.9500 . ?
C27 C28 1.367(6) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C16 C15 1.392(7) . ?
C16 C17 1.487(7) . ?
C18 C19 1.354(8) . ?
C15 C14 1.377(8) . ?
C15 H15 0.9500 . ?
C29 C24 1.408(7) . ?
C29 H29 0.9500 . ?
C22 C21 1.393(7) . ?
C22 C24 1.500(7) . ?
C14 C12 1.403(8) . ?
C14 H14 0.9500 . ?
C13 C12 1.417(8) . ?
C13 C9 1.435(8) . ?
C12 C11 1.424(8) . ?
C9 C8 1.430(8) . ?
C5 C6 1.412(10) . ?
C5 C4 1.472(12) . ?
C21 C20 1.373(8) . ?
C21 H21 0.9500 . ?
C11 C10 1.305(9) . ?
C11 H11 0.9500 . ?
C19 C20 1.426(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C10 C8 1.418(9) . ?
C10 H10 0.9500 . ?
C8 C7 1.418(9) . ?
C6 C7 1.356(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C4 O1 1.235(11) . ?
C4 N1 1.307(11) . ?
N1 C3 1.518(14) . ?
N1 H1 0.8800 . ?
C3 C2 1.495(19) . ?
C3 C1 1.555(17) . ?
C3 H3 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
O4 P1 C26 119.15(14) . 2_665 ?
O4 P1 C26 119.15(14) . 3_565 ?
C26 P1 C26 98.28(18) 2_665 3_565 ?
O4 P1 C26 119.15(14) . . ?
C26 P1 C26 98.28(18) 2_665 . ?
C26 P1 C26 98.28(18) 3_565 . ?
C25 O3 C27 119.6(3) . 2_665 ?
C17 N4 C18 130.9(4) . . ?
C17 N4 H4 114.5 . . ?
C18 N4 H4 114.5 . . ?
C16 N3 C13 118.0(4) . . ?
C5 N2 C9 119.2(6) . . ?
C26 C25 O3 119.9(4) . . ?
C26 C25 C24 120.2(4) . . ?
O3 C25 C24 119.9(4) . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 P1 119.9(3) . . ?
C27 C26 P1 118.9(3) . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 O3 119.8(4) . 3_565 ?
C26 C27 O3 120.5(4) . 3_565 ?
C27 C28 C29 117.8(4) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
N3 C16 C15 122.9(5) . . ?
N3 C16 C17 117.6(4) . . ?
C15 C16 C17 119.5(5) . . ?
O2 C17 N4 124.4(5) . . ?
O2 C17 C16 121.7(5) . . ?
N4 C17 C16 113.9(4) . . ?
C19 C18 C23 121.2(5) . . ?
C19 C18 N4 115.5(4) . . ?
C23 C18 N4 123.2(4) . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C28 C29 C24 124.7(4) . . ?
C28 C29 H29 117.7 . . ?
C24 C29 H29 117.7 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 C24 123.4(4) . . ?
C21 C22 C24 116.8(4) . . ?
C25 C24 C29 115.5(4) . . ?
C25 C24 C22 124.8(4) . . ?
C29 C24 C22 119.8(4) . . ?
C15 C14 C12 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C12 C14 H14 120.2 . . ?
N3 C13 C12 122.6(5) . . ?
N3 C13 C9 118.8(5) . . ?
C12 C13 C9 118.6(5) . . ?
C14 C12 C13 117.5(5) . . ?
C14 C12 C11 122.4(5) . . ?
C13 C12 C11 120.1(5) . . ?
N2 C9 C8 121.6(5) . . ?
N2 C9 C13 120.0(5) . . ?
C8 C9 C13 118.5(6) . . ?
N2 C5 C6 123.3(7) . . ?
N2 C5 C4 120.8(7) . . ?
C6 C5 C4 115.9(7) . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C11 C10 C8 122.1(6) . . ?
C11 C10 H10 119.0 . . ?
C8 C10 H10 119.0 . . ?
C7 C8 C10 123.2(6) . . ?
C7 C8 C9 117.3(7) . . ?
C10 C8 C9 119.5(5) . . ?
C7 C6 C5 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
O1 C4 N1 119.8(11) . . ?
O1 C4 C5 122.6(10) . . ?
N1 C4 C5 117.3(8) . . ?
C4 N1 C3 128.3(10) . . ?
C4 N1 H1 115.9 . . ?
C3 N1 H1 115.9 . . ?
C2 C3 N1 104.8(12) . . ?
C2 C3 C1 99.7(12) . . ?
N1 C3 C1 104.4(10) . . ?
C2 C3 H3 115.4 . . ?
N1 C3 H3 115.4 . . ?
C1 C3 H3 115.4 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
C27 O3 C25 C26 34.4(5) 2_665 . . . ?
C27 O3 C25 C24 -145.9(4) 2_665 . . . ?
O3 C25 C26 C27 -167.2(4) . . . . ?
C24 C25 C26 C27 13.1(6) . . . . ?
O3 C25 C26 P1 8.1(5) . . . . ?
C24 C25 C26 P1 -171.6(3) . . . . ?
O4 P1 C26 C25 91.4(3) . . . . ?
C26 P1 C26 C25 -38.7(4) 2_665 . . . ?
C26 P1 C26 C25 -138.4(3) 3_565 . . . ?
O4 P1 C26 C27 -93.2(3) . . . . ?
C26 P1 C26 C27 136.7(2) 2_665 . . . ?
C26 P1 C26 C27 37.0(4) 3_565 . . . ?
C25 C26 C27 C28 -9.5(6) . . . . ?
P1 C26 C27 C28 175.2(3) . . . . ?
C25 C26 C27 O3 169.7(4) . . . 3_565 ?
P1 C26 C27 O3 -5.6(5) . . . 3_565 ?
C26 C27 C28 C29 1.1(6) . . . . ?
O3 C27 C28 C29 -178.1(4) 3_565 . . . ?
C13 N3 C16 C15 -0.2(6) . . . . ?
C13 N3 C16 C17 -179.3(4) . . . . ?
C18 N4 C17 O2 0.8(8) . . . . ?
C18 N4 C17 C16 -177.5(4) . . . . ?
N3 C16 C17 O2 179.3(4) . . . . ?
C15 C16 C17 O2 0.2(7) . . . . ?
N3 C16 C17 N4 -2.4(6) . . . . ?
C15 C16 C17 N4 178.6(4) . . . . ?
C22 C23 C18 C19 -0.9(7) . . . . ?
C22 C23 C18 N4 -178.7(4) . . . . ?
C17 N4 C18 C19 166.3(5) . . . . ?
C17 N4 C18 C23 -15.8(8) . . . . ?
N3 C16 C15 C14 -0.1(7) . . . . ?
C17 C16 C15 C14 178.9(4) . . . . ?
C27 C28 C29 C24 3.9(7) . . . . ?
C18 C23 C22 C21 -1.9(7) . . . . ?
C18 C23 C22 C24 176.3(4) . . . . ?
C26 C25 C24 C29 -7.9(6) . . . . ?
O3 C25 C24 C29 172.4(4) . . . . ?
C26 C25 C24 C22 172.9(4) . . . . ?
O3 C25 C24 C22 -6.8(6) . . . . ?
C28 C29 C24 C25 -0.5(7) . . . . ?
C28 C29 C24 C22 178.8(4) . . . . ?
C23 C22 C24 C25 37.5(7) . . . . ?
C21 C22 C24 C25 -144.3(5) . . . . ?
C23 C22 C24 C29 -141.7(5) . . . . ?
C21 C22 C24 C29 36.5(7) . . . . ?
C16 C15 C14 C12 0.3(7) . . . . ?
C16 N3 C13 C12 0.4(6) . . . . ?
C16 N3 C13 C9 -178.4(4) . . . . ?
C15 C14 C12 C13 -0.2(7) . . . . ?
C15 C14 C12 C11 -179.1(4) . . . . ?
N3 C13 C12 C14 -0.2(7) . . . . ?
C9 C13 C12 C14 178.6(4) . . . . ?
N3 C13 C12 C11 178.7(4) . . . . ?
C9 C13 C12 C11 -2.4(7) . . . . ?
C5 N2 C9 C8 -1.6(7) . . . . ?
C5 N2 C9 C13 178.3(4) . . . . ?
N3 C13 C9 N2 1.6(7) . . . . ?
C12 C13 C9 N2 -177.3(4) . . . . ?
N3 C13 C9 C8 -178.5(4) . . . . ?
C12 C13 C9 C8 2.6(6) . . . . ?
C9 N2 C5 C6 1.9(8) . . . . ?
C9 N2 C5 C4 179.9(6) . . . . ?
C23 C22 C21 C20 2.2(9) . . . . ?
C24 C22 C21 C20 -176.1(5) . . . . ?
C14 C12 C11 C10 179.5(5) . . . . ?
C13 C12 C11 C10 0.6(7) . . . . ?
C23 C18 C19 C20 3.1(8) . . . . ?
N4 C18 C19 C20 -178.9(5) . . . . ?
C22 C21 C20 C19 0.1(9) . . . . ?
C18 C19 C20 C21 -2.8(9) . . . . ?
C12 C11 C10 C8 1.0(8) . . . . ?
C11 C10 C8 C7 177.8(5) . . . . ?
C11 C10 C8 C9 -0.8(8) . . . . ?
N2 C9 C8 C7 0.1(7) . . . . ?
C13 C9 C8 C7 -179.8(4) . . . . ?
N2 C9 C8 C10 178.8(5) . . . . ?
C13 C9 C8 C10 -1.1(7) . . . . ?
N2 C5 C6 C7 -0.5(9) . . . . ?
C4 C5 C6 C7 -178.6(6) . . . . ?
C5 C6 C7 C8 -1.1(9) . . . . ?
C10 C8 C7 C6 -177.4(5) . . . . ?
C9 C8 C7 C6 1.2(8) . . . . ?
N2 C5 C4 O1 -179.4(8) . . . . ?
C6 C5 C4 O1 -1.2(12) . . . . ?
N2 C5 C4 N1 6.8(12) . . . . ?
C6 C5 C4 N1 -175.1(8) . . . . ?
O1 C4 N1 C3 7.2(19) . . . . ?
C5 C4 N1 C3 -178.7(10) . . . . ?
C4 N1 C3 C2 61.3(16) . . . . ?
C4 N1 C3 C1 165.7(12) . . . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.090



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_179-2_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2389303'
loop_
_audit_author_name
_audit_author_address
'Ran Li'
;Fuzhou University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C348 H260 Eu4 N48 O44 P4'
_chemical_formula_sum            'C348 H260 Eu4 N48 O44 P4'
_chemical_formula_weight         6549.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P Eu S F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -2.6997 10.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   30.1287(5)
_cell_length_b                   30.1287(5)
_cell_length_c                   64.0464(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     58137(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8897
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      33.4820
_cell_measurement_theta_min      2.1670
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30314
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        33.952
_diffrn_reflns_theta_max         33.952
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  24.00   0.10    7.00    --  -25.30  94.00 140.00  780
  2  ω    -54.00 -28.00   0.10    7.00    --  -25.30  81.00  42.00  260
  3  ω     45.00 100.00   0.10    7.00    --   23.82 179.00  60.00  550
  4  ω    -21.00  32.00   0.10    7.00    --  -25.30  57.00 -60.00  530
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0203279000
_diffrn_orient_matrix_UB_12      -0.0154565000
_diffrn_orient_matrix_UB_13      -0.0170669000
_diffrn_orient_matrix_UB_21      0.0374757000
_diffrn_orient_matrix_UB_22      0.0207403000
_diffrn_orient_matrix_UB_23      0.0056743000
_diffrn_orient_matrix_UB_31      0.0127045000
_diffrn_orient_matrix_UB_32      -0.0361479000
_diffrn_orient_matrix_UB_33      0.0106307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5341
_reflns_number_total             8638
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         8638
_refine_ls_number_restraints     1872
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1087
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C29-C28 = C30-C28
 1.45 with sigma of 0.02
 C15_4-C14_4
 1.45 with sigma of 0.02
 C20_4-C18_4 = C19_4-C18_4
 1.45 with sigma of 0.02
 C15_4-O16_4
 1.3 with sigma of 0.02
 C15_4-N17_4
 1.4 with sigma of 0.02
 N17_4-C18_4
 1.4 with sigma of 0.02
 C3_1-C023 = C25-C27
 1.5 with sigma of 0.02
 C18_4-C19_4
 1.5 with sigma of 0.02
 C1_1-N7_1
 1.45 with sigma of 0.02
 N7_1-C8_1
 1.45 with sigma of 0.02
 C8_1-O15_1
 1.3 with sigma of 0.02
 C29-C30
 2.5 with sigma of 0.02
 N1_4-C8_1 = C8_1-C3_4 = O3-C14_3
 2.35 with sigma of 0.02
 N7_1-N1_4
 2.84 with sigma of 0.02
 O15_1-C3_4
 2.36 with sigma of 0.02
 N17_4-O16_4
 2.33 with sigma of 0.04
 C19_4-C20_4
 2.5 with sigma of 0.04
 O16_4-C14_4
 2.36 with sigma of 0.04
 N17_4-C20_4 = C19_4-N17_4
 2.3 with sigma of 0.02
 C26-C27
 2.5 with sigma of 0.02
 N7_1-C6_1
 2.45 with sigma of 0.02
 O15_1-C1_1
 2.84 with sigma of 0.02
3. Restrained planarity
 N7_1, C8_1, O15_1, C3_4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2.5A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2.5A
5. Same fragment restrains
{N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, N2_2, C8_2, C9_2, C10_2,
C11_2, C12_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, N9_3, C10_3, C11_3, C12_3,
C13_3, C14_3}
{N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, N2_2, C8_2, C9_2, C10_2,
C11_2, C12_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, N9_4, C10_4, C11_4, C12_4,
C13_4, C14_4}
6.a Riding coordinates:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
6.b Rotating group:
 O4(H4A,H4B)
6.c Ternary CH refined with riding coordinates:
 C25(H25), C28(H28), C18(H18)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C4(H4), N6(H6), N7(H7), N8(H8), C10(H10), C11(H11), C17(H17),
 C13(H13), C15(H15), C16(H16), C20(H20), C19(H19), C01V(H01V), C01U(H01U),
 C022(H022), C01P(H01P), C2(H2), C6(H6), C5(H5), C4(H4), N7(H7), C2(H2), C3(H3),
  C6(H6), C7(H7), C10(H10), C11(H11), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12),
 C13(H13), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), N17(H17)
6.e Fitted hexagon refined as free rotating group:
 C3(C2,C1,C01S,C5,C4), C10(C9,C8,C7,C6,C11), C17(C12,C13,C14,C15,C16), C20(C18,
 C19,C01V,C01U,C21), C022(C023,C01R,C22,C23,C01P), C2(C1,C6,C5,C4,C3), N1(C1,C2,
 C3,C4,C5), N2(C8,C9,C10,C11,C12)
6.f Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Eu01 Eu 0.33983(3) 0.38152(3) 0.27918(2) 0.1426(6) Uani 1 1 d . U . . .
P1 P 0.45905(18) 0.39577(14) 0.29348(6) 0.1314(15) Uani 1 1 d . U . . .
O1 O 0.5770(4) 0.4004(3) 0.44199(14) 0.133(3) Uani 1 1 d . U . . .
N1 N 0.5120(4) 0.3966(4) 0.4255(2) 0.130(3) Uani 1 1 d . U . . .
H1 H 0.483172 0.400432 0.426831 0.156 Uiso 1 1 calc R U . . .
O2 O 0.6090(3) 0.1639(3) 0.25535(17) 0.135(3) Uani 1 1 d . U . . .
O3 O 0.6711(4) 0.0782(4) 0.31206(17) 0.176(4) Uani 1 1 d D U . . .
C3 C 0.5123(3) 0.4168(4) 0.34983(15) 0.128(4) Uani 1 1 d G U . . .
C2 C 0.4988(4) 0.3956(3) 0.33165(19) 0.122(4) Uani 1 1 d G U . . .
C1 C 0.4835(4) 0.4203(4) 0.31480(15) 0.135(4) Uani 1 1 d G U . . .
C01S C 0.4817(4) 0.4663(4) 0.31613(16) 0.150(4) Uani 1 1 d G U . . .
C5 C 0.4952(4) 0.4876(3) 0.33432(19) 0.144(4) Uani 1 1 d G U . . .
H5 H 0.493949 0.519036 0.335227 0.173 Uiso 1 1 calc R U . . .
C4 C 0.5105(3) 0.4629(4) 0.35116(15) 0.134(4) Uani 1 1 d G U . . .
H4 H 0.519708 0.477399 0.363589 0.161 Uiso 1 1 calc R U . . .
O4 O 0.2648(3) 0.3684(4) 0.29145(18) 0.172(4) Uani 1 1 d . U . . .
H4A H 0.253034 0.341690 0.299322 0.258 Uiso 1 1 d R U . . .
H4B H 0.237974 0.388441 0.289923 0.258 Uiso 1 1 d R U . . .
O5 O 0.4104(4) 0.3858(3) 0.29316(13) 0.129(3) Uani 1 1 d . U . . .
N6 N 0.5861(4) 0.1828(5) 0.2237(2) 0.142(3) Uani 1 1 d . U . . .
H6 H 0.578644 0.172991 0.211252 0.170 Uiso 1 1 calc R U . . .
N7 N 0.6481(5) 0.0262(6) 0.3352(3) 0.190(5) Uani 1 1 d . U . . .
H7 H 0.639616 -0.001443 0.337152 0.228 Uiso 1 1 calc R U . . .
N8 N 0.7163(7) 0.4849(6) 0.5186(3) 0.230(5) Uani 1 1 d . U . . .
H8 H 0.711450 0.492449 0.531719 0.276 Uiso 1 1 calc R U . . .
C00Y C 0.6550(7) 0.0385(9) 0.3156(4) 0.186(5) Uani 1 1 d . U . . .
C10 C 0.5532(3) 0.2817(3) 0.28812(19) 0.122(4) Uani 1 1 d G U . . .
H10 H 0.572455 0.256808 0.287091 0.146 Uiso 1 1 calc R U . . .
C9 C 0.5403(3) 0.3043(4) 0.27020(14) 0.123(3) Uani 1 1 d G U . . .
C8 C 0.5121(3) 0.3407(3) 0.27171(16) 0.124(4) Uani 1 1 d G U . . .
C7 C 0.4969(3) 0.3545(3) 0.2911(2) 0.120(3) Uani 1 1 d G U . . .
C6 C 0.5098(3) 0.3319(4) 0.30905(15) 0.124(4) Uani 1 1 d G U . . .
C11 C 0.5380(3) 0.2955(3) 0.30755(15) 0.115(4) Uani 1 1 d G U . . .
H11 H 0.546772 0.280039 0.319795 0.138 Uiso 1 1 calc R U . . .
O013 O 0.6862(4) 0.4556(5) 0.4893(2) 0.194(4) Uani 1 1 d . U . . .
C17 C 0.5555(3) 0.3548(4) 0.36714(14) 0.131(4) Uani 1 1 d G U . . .
H17 H 0.565015 0.345239 0.353726 0.157 Uiso 1 1 calc R U . . .
C12 C 0.5268(3) 0.3907(3) 0.36899(15) 0.129(4) Uani 1 1 d G U . . .
C13 C 0.5129(3) 0.4046(3) 0.38862(19) 0.124(4) Uani 1 1 d G U . . .
H13 H 0.493277 0.429158 0.389883 0.149 Uiso 1 1 calc R U . . .
C14 C 0.5276(3) 0.3826(3) 0.40639(14) 0.123(4) Uani 1 1 d G U . . .
C15 C 0.5563(3) 0.3467(3) 0.40453(15) 0.134(4) Uani 1 1 d G U . . .
H15 H 0.566373 0.331649 0.416681 0.161 Uiso 1 1 calc R U . . .
C16 C 0.5702(3) 0.3328(3) 0.38491(18) 0.139(4) Uani 1 1 d G U . . .
H16 H 0.589834 0.308206 0.383644 0.167 Uiso 1 1 calc R U . . .
C018 C 0.6007(6) 0.1534(7) 0.2373(3) 0.140(4) Uani 1 1 d . U . . .
C01Z C 0.6807(8) 0.4712(7) 0.5066(4) 0.191(5) Uani 1 1 d . U . . .
C20 C 0.5634(3) 0.2440(4) 0.24603(16) 0.134(4) Uani 1 1 d G U . . .
H20 H 0.553267 0.223510 0.256247 0.161 Uiso 1 1 calc R U . . .
C18 C 0.5604(3) 0.2893(4) 0.24974(14) 0.127(4) Uani 1 1 d G U . . .
C19 C 0.5753(4) 0.3193(3) 0.23480(18) 0.139(4) Uani 1 1 d G U . . .
H19 H 0.573285 0.350314 0.237333 0.166 Uiso 1 1 calc R U . . .
C01V C 0.5932(3) 0.3039(4) 0.21615(16) 0.147(4) Uani 1 1 d G U . . .
H01V H 0.603368 0.324400 0.205932 0.176 Uiso 1 1 calc R U . . .
C01U C 0.5962(3) 0.2586(4) 0.21244(14) 0.147(4) Uani 1 1 d G U . . .
H01U H 0.608400 0.248042 0.199689 0.176 Uiso 1 1 calc R U . . .
C21 C 0.5813(4) 0.2286(3) 0.22738(19) 0.137(4) Uani 1 1 d G U . . .
C022 C 0.5144(4) 0.4870(4) 0.2437(2) 0.195(5) Uani 1 1 d G U . . .
H022 H 0.525823 0.505923 0.233135 0.234 Uiso 1 1 calc R U . . .
C023 C 0.4997(5) 0.5049(3) 0.2625(2) 0.195(4) Uani 1 1 d DG U . . .
C01R C 0.4830(5) 0.4772(5) 0.27798(17) 0.175(4) Uani 1 1 d G U . . .
C22 C 0.4812(4) 0.4316(5) 0.27472(18) 0.157(4) Uani 1 1 d G U . . .
C23 C 0.4960(4) 0.4137(3) 0.2560(2) 0.156(4) Uani 1 1 d G U . . .
C01P C 0.5126(4) 0.4414(5) 0.24047(16) 0.170(4) Uani 1 1 d G U . . .
H01P H 0.522698 0.429199 0.227649 0.204 Uiso 1 1 calc R U . . .
O24 O 0.5015(3) 0.3500(3) 0.32900(13) 0.120(3) Uani 1 1 d . U . . .
C24 C 0.5372(7) 0.4048(5) 0.4420(3) 0.125(4) Uani 1 1 d . U . . .
O25 O 0.5023(3) 0.3668(3) 0.25419(14) 0.137(3) Uani 1 1 d . U . . .
C25 C 0.6529(8) 0.0520(8) 0.3529(4) 0.200(6) Uani 1 1 d D U . . .
H25 H 0.673729 0.077068 0.349942 0.240 Uiso 1 1 calc R U . . .
O26 O 0.4732(4) 0.4928(3) 0.29789(17) 0.161(3) Uani 1 1 d . U . . .
C26 C 0.6094(7) 0.0705(7) 0.3629(3) 0.229(8) Uani 1 1 d D U . . .
H26A H 0.595352 0.091488 0.353248 0.343 Uiso 1 1 calc R U . . .
H26B H 0.616505 0.085724 0.376007 0.343 Uiso 1 1 calc R U . . .
H26C H 0.588927 0.045927 0.365732 0.343 Uiso 1 1 calc R U . . .
C29 C 0.7621(9) 0.5353(10) 0.5037(4) 0.287(11) Uani 1 1 d D U . . .
H29A H 0.739894 0.539109 0.492679 0.431 Uiso 1 1 d R U . . .
H29B H 0.791394 0.543849 0.498329 0.431 Uiso 1 1 d R U . . .
H29C H 0.754484 0.554039 0.515649 0.431 Uiso 1 1 d R U . . .
C28 C 0.7632(11) 0.4874(10) 0.5103(5) 0.269(9) Uani 1 1 d D U . . .
H28 H 0.768204 0.466810 0.498308 0.323 Uiso 1 1 calc R U . . .
C27 C 0.6735(8) 0.0213(8) 0.3692(4) 0.261(9) Uani 1 1 d D U . . .
H27A H 0.654227 -0.004620 0.371209 0.392 Uiso 1 1 calc R U . . .
H27B H 0.676593 0.037225 0.382442 0.392 Uiso 1 1 calc R U . . .
H27C H 0.702732 0.011446 0.364384 0.392 Uiso 1 1 calc R U . . .
C30 C 0.7926(12) 0.4777(10) 0.5280(5) 0.334(13) Uani 1 1 d D U . . .
H30A H 0.818194 0.497771 0.527852 0.501 Uiso 1 1 d R U . . .
H30B H 0.803004 0.446891 0.527092 0.501 Uiso 1 1 d R U . . .
H30C H 0.776004 0.481731 0.541032 0.501 Uiso 1 1 d R U . . .
C2_1 C 0.4996(7) 0.5761(6) 0.2831(2) 0.291(6) Uani 1 1 d G U . . .
H2_1 H 0.501643 0.559815 0.295736 0.349 Uiso 1 1 calc R U . . .
C1_1 C 0.5025(8) 0.6222(6) 0.2834(2) 0.313(6) Uani 1 1 d DG U . . .
C6_1 C 0.4994(8) 0.6460(4) 0.2649(3) 0.303(7) Uani 1 1 d DG U . . .
H6_1 H 0.501405 0.677488 0.265071 0.364 Uiso 1 1 calc R U . . .
C5_1 C 0.4935(7) 0.6238(6) 0.2460(2) 0.290(7) Uani 1 1 d G U . . .
H5_1 H 0.491405 0.640151 0.233381 0.348 Uiso 1 1 calc R U . . .
C4_1 C 0.4906(7) 0.5778(6) 0.2457(2) 0.260(6) Uani 1 1 d G U . . .
H4_1 H 0.486525 0.562645 0.232869 0.312 Uiso 1 1 calc R U . . .
C3_1 C 0.4936(7) 0.5539(4) 0.2643(3) 0.242(5) Uani 1 1 d DG U . . .
N7_1 N 0.5085(8) 0.6441(7) 0.3018(3) 0.348(6) Uani 1 1 d D U . . .
H7_1 H 0.530232 0.663569 0.302744 0.417 Uiso 1 1 calc R U . . .
C8_1 C 0.4823(8) 0.6370(8) 0.3189(3) 0.406(7) Uani 1 1 d D U . . .
O15_1 O 0.4749(9) 0.5982(7) 0.3252(3) 0.382(9) Uani 1 1 d D U . . .
N1_2 N 0.5452(3) 0.4289(3) 0.47649(17) 0.132(3) Uani 1 1 d DG U . . .
C1_2 C 0.5146(4) 0.4161(3) 0.46139(12) 0.129(4) Uani 1 1 d DG U . . .
C2_2 C 0.4696(3) 0.4146(3) 0.46623(15) 0.131(4) Uani 1 1 d DG U . . .
H2_2 H 0.448721 0.405849 0.455911 0.157 Uiso 1 1 calc R U . . .
C3_2 C 0.4553(3) 0.4259(3) 0.48615(18) 0.133(4) Uani 1 1 d DG U . . .
H3_2 H 0.424538 0.424889 0.489456 0.160 Uiso 1 1 calc R U . . .
C4_2 C 0.4858(4) 0.4387(3) 0.50125(13) 0.138(4) Uani 1 1 d DG U . . .
C5_2 C 0.5308(3) 0.4402(3) 0.49641(15) 0.137(4) Uani 1 1 d DG U . . .
C6_2 C 0.4735(6) 0.4514(5) 0.5223(2) 0.151(4) Uani 1 1 d D U . . .
H6_2 H 0.443359 0.449126 0.526605 0.181 Uiso 1 1 calc R U . . .
C7_2 C 0.5050(5) 0.4669(5) 0.5363(2) 0.148(4) Uani 1 1 d D U . . .
H7_2 H 0.495815 0.477271 0.549660 0.178 Uiso 1 1 calc R U . . .
N2_2 N 0.6056(4) 0.4567(3) 0.50429(13) 0.164(4) Uani 1 1 d DG U . . .
C8_2 C 0.5617(4) 0.4545(4) 0.51087(17) 0.146(4) Uani 1 1 d DG U . . .
C9_2 C 0.5505(3) 0.4673(4) 0.53104(19) 0.152(4) Uani 1 1 d DG U . . .
C10_2 C 0.5832(5) 0.4824(4) 0.54462(13) 0.163(4) Uani 1 1 d DG U . . .
H10_2 H 0.575482 0.491182 0.558402 0.195 Uiso 1 1 calc R U . . .
C11_2 C 0.6271(4) 0.4846(4) 0.53804(18) 0.170(5) Uani 1 1 d DG U . . .
H11_2 H 0.649395 0.494933 0.547321 0.204 Uiso 1 1 calc R U . . .
C12_2 C 0.6383(3) 0.4718(4) 0.5179(2) 0.175(4) Uani 1 1 d DG U . . .
N1_3 N 0.6167(5) 0.0819(5) 0.2471(2) 0.170(4) Uani 1 1 d D U . . .
C2_3 C 0.6014(6) 0.1066(6) 0.2311(3) 0.166(4) Uani 1 1 d D U . . .
C3_3 C 0.5907(7) 0.0875(6) 0.2117(3) 0.194(5) Uani 1 1 d D U . . .
H3_3 H 0.584598 0.105898 0.199985 0.232 Uiso 1 1 calc R U . . .
C4_3 C 0.5890(7) 0.0417(6) 0.2097(3) 0.204(5) Uani 1 1 d D U . . .
H4_3 H 0.578738 0.028230 0.197180 0.245 Uiso 1 1 calc R U . . .
C5_3 C 0.6028(7) 0.0164(6) 0.2264(3) 0.199(5) Uani 1 1 d D U . . .
C6_3 C 0.6138(7) 0.0360(6) 0.2450(3) 0.187(4) Uani 1 1 d D U . . .
C7_3 C 0.6013(8) -0.0323(6) 0.2256(3) 0.211(5) Uani 1 1 d D U . . .
H7_3 H 0.595183 -0.046914 0.212760 0.253 Uiso 1 1 calc R U . . .
C8_3 C 0.6088(7) -0.0572(7) 0.2436(3) 0.216(5) Uani 1 1 d D U . . .
H8_3 H 0.607504 -0.088653 0.242998 0.260 Uiso 1 1 calc R U . . .
N9_3 N 0.6326(5) 0.0302(5) 0.2805(3) 0.191(4) Uani 1 1 d D U . . .
C10_3 C 0.6198(7) 0.0096(6) 0.2626(3) 0.194(4) Uani 1 1 d D U . . .
C11_3 C 0.6182(7) -0.0365(6) 0.2627(3) 0.198(5) Uani 1 1 d D U . . .
C12_3 C 0.6291(7) -0.0583(6) 0.2806(3) 0.207(5) Uani 1 1 d D U . . .
H12_3 H 0.629428 -0.089783 0.280418 0.248 Uiso 1 1 calc R U . . .
C13_3 C 0.6398(7) -0.0369(6) 0.2990(3) 0.205(5) Uani 1 1 d D U . . .
H13_3 H 0.644918 -0.053310 0.311433 0.246 Uiso 1 1 calc R U . . .
C14_3 C 0.6431(6) 0.0106(6) 0.2989(3) 0.189(5) Uani 1 1 d D U . . .
N1_4 N 0.4372(12) 0.7018(10) 0.3153(5) 0.468(8) Uani 1 1 d D U . . .
C2_4 C 0.4515(16) 0.6644(12) 0.3262(5) 0.442(7) Uani 1 1 d D U . . .
C3_4 C 0.4385(15) 0.6533(10) 0.3463(5) 0.457(8) Uani 1 1 d D U . . .
H3_4 H 0.446130 0.625778 0.352607 0.548 Uiso 1 1 calc R U . . .
C4_4 C 0.4134(15) 0.6854(13) 0.3567(5) 0.483(8) Uani 1 1 d D U . . .
H4_4 H 0.412791 0.686203 0.371511 0.580 Uiso 1 1 calc R U . . .
C5_4 C 0.3899(14) 0.7153(15) 0.3454(5) 0.497(8) Uani 1 1 d D U . . .
C6_4 C 0.4022(14) 0.7262(15) 0.3250(6) 0.493(8) Uani 1 1 d D U . . .
C7_4 C 0.3460(13) 0.7283(15) 0.3542(6) 0.515(9) Uani 1 1 d D U . . .
H7_4 H 0.329556 0.709218 0.363056 0.618 Uiso 1 1 calc R U . . .
C8_4 C 0.3305(16) 0.7705(15) 0.3485(6) 0.523(9) Uani 1 1 d D U . . .
H8_4 H 0.315354 0.789967 0.357726 0.628 Uiso 1 1 calc R U . . .
N9_4 N 0.3834(15) 0.7759(14) 0.2976(6) 0.536(9) Uani 1 1 d D U . . .
C10_4 C 0.3710(14) 0.7551(14) 0.3161(6) 0.526(9) Uani 1 1 d D U . . .
C11_4 C 0.3399(16) 0.7809(16) 0.3275(6) 0.532(9) Uani 1 1 d D U . . .
C12_4 C 0.3125(14) 0.8119(17) 0.3177(7) 0.538(9) Uani 1 1 d D U . . .
H12_4 H 0.285133 0.820023 0.324003 0.645 Uiso 1 1 calc R U . . .
C13_4 C 0.3252(16) 0.8309(17) 0.2989(8) 0.547(10) Uani 1 1 d D U . . .
H13_4 H 0.307008 0.851423 0.291669 0.656 Uiso 1 1 calc R U . . .
C14_4 C 0.3679(18) 0.8173(16) 0.2912(8) 0.551(9) Uani 1 1 d D U . . .
C15_4 C 0.372(2) 0.843(2) 0.2716(7) 0.565(11) Uani 1 1 d D U . . .
O16_4 O 0.4039(17) 0.8252(16) 0.2596(7) 0.603(15) Uani 1 1 d D U . . .
N17_4 N 0.3475(14) 0.8758(15) 0.2609(7) 0.582(13) Uani 1 1 d D U . . .
H17_4 H 0.339942 0.898688 0.268681 0.698 Uiso 1 1 calc R U . . .
C18_4 C 0.3327(16) 0.8781(13) 0.2401(7) 0.589(16) Uani 1 1 d D U . . .
H18_4 H 0.357113 0.866046 0.231230 0.707 Uiso 1 1 calc R U . . .
C19_4 C 0.2949(18) 0.8474(15) 0.2381(9) 0.57(2) Uani 1 1 d D U . . .
H19A_4 H 0.293500 0.827754 0.250239 0.862 Uiso 1 1 d R U . . .
H19B_4 H 0.298400 0.829494 0.225379 0.862 Uiso 1 1 d R U . . .
H19C_4 H 0.267490 0.864734 0.237129 0.862 Uiso 1 1 d R U . . .
C20_4 C 0.3278(19) 0.9243(14) 0.2346(8) 0.59(2) Uani 1 1 d D U . . .
H20A_4 H 0.354982 0.935121 0.227992 0.883 Uiso 1 1 d R U . . .
H20B_4 H 0.322182 0.941281 0.247432 0.883 Uiso 1 1 d R U . . .
H20C_4 H 0.302722 0.928031 0.225032 0.883 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu01 O1 2.488(11) 16_656 ?
Eu01 O2 2.565(10) 6_554 ?
Eu01 O3 2.452(11) 6_554 ?
Eu01 O4 2.426(11) . ?
Eu01 O5 2.311(11) . ?
Eu01 O013 2.446(12) 16_656 ?
Eu01 N1_2 2.687(8) 16_656 ?
Eu01 N2_2 2.678(8) 16_656 ?
Eu01 N1_3 2.675(14) 6_554 ?
Eu01 N9_3 2.788(16) 6_554 ?
P1 C1 1.719(9) . ?
P1 O5 1.496(10) . ?
P1 C7 1.694(9) . ?
P1 C22 1.748(10) . ?
O1 C24 1.208(17) . ?
N1 H1 0.8800 . ?
N1 C14 1.378(13) . ?
N1 C24 1.327(19) . ?
O2 C018 1.224(18) . ?
O3 C00Y 1.31(2) . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C3 C12 1.523(11) . ?
C2 C1 1.3900 . ?
C2 O24 1.386(10) . ?
C1 C01S 1.3900 . ?
C01S C5 1.3900 . ?
C01S O26 1.437(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
O4 H4A 1.0139 . ?
O4 H4B 1.0135 . ?
N6 H6 0.8800 . ?
N6 C018 1.32(2) . ?
N6 C21 1.406(15) . ?
N7 H7 0.8800 . ?
N7 C00Y 1.33(2) . ?
N7 C25 1.38(2) . ?
N8 H8 0.8800 . ?
N8 C01Z 1.38(2) . ?
N8 C28 1.51(3) . ?
C00Y C14_3 1.41(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C10 C11 1.3900 . ?
C9 C8 1.3900 . ?
C9 C18 1.513(11) . ?
C8 C7 1.3900 . ?
C8 O25 1.402(11) . ?
C7 C6 1.3900 . ?
C6 C11 1.3900 . ?
C6 O24 1.411(11) . ?
C11 H11 0.9500 . ?
O013 C01Z 1.22(2) . ?
C17 H17 0.9500 . ?
C17 C12 1.3900 . ?
C17 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C018 C2_3 1.46(2) . ?
C01Z C12_2 1.47(2) . ?
C20 H20 0.9500 . ?
C20 C18 1.3900 . ?
C20 C21 1.3900 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C01V 1.3900 . ?
C01V H01V 0.9500 . ?
C01V C01U 1.3900 . ?
C01U H01U 0.9500 . ?
C01U C21 1.3900 . ?
C022 H022 0.9500 . ?
C022 C023 1.3900 . ?
C022 C01P 1.3900 . ?
C023 C01R 1.3900 . ?
C023 C3_1 1.493(13) . ?
C01R C22 1.3900 . ?
C01R O26 1.390(13) . ?
C22 C23 1.3900 . ?
C23 C01P 1.3900 . ?
C23 O25 1.431(12) . ?
C01P H01P 0.9500 . ?
C24 C1_2 1.454(18) . ?
C25 H25 1.0000 . ?
C25 C26 1.56(3) . ?
C25 C27 1.525(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9798 . ?
C29 H29B 0.9804 . ?
C29 H29C 0.9795 . ?
C29 C28 1.505(18) . ?
C28 H28 1.0000 . ?
C28 C30 1.467(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9806 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9797 . ?
C2_1 H2_1 0.9500 . ?
C2_1 C1_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 N7_1 1.366(15) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C5_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C5_1 C4_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C4_1 C3_1 1.3900 . ?
N7_1 H7_1 0.8800 . ?
N7_1 C8_1 1.364(18) . ?
C8_1 O15_1 1.257(18) . ?
C8_1 C2_4 1.33(3) . ?
N1_2 C1_2 1.3900 . ?
N1_2 C5_2 1.3900 . ?
C1_2 C2_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C4_2 C6_2 1.453(14) . ?
C5_2 C8_2 1.383(10) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.385(16) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C9_2 1.413(15) . ?
N2_2 C8_2 1.3900 . ?
N2_2 C12_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C9_2 C10_2 1.3900 . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.3900 . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.3900 . ?
N1_3 C2_3 1.352(14) . ?
N1_3 C6_3 1.390(14) . ?
C2_3 C3_3 1.406(16) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.385(15) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.381(15) . ?
C5_3 C6_3 1.368(15) . ?
C5_3 C7_3 1.471(18) . ?
C6_3 C10_3 1.389(16) . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.396(18) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C11_3 1.396(18) . ?
N9_3 C10_3 1.363(15) . ?
N9_3 C14_3 1.353(15) . ?
C10_3 C11_3 1.391(15) . ?
C11_3 C12_3 1.364(16) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C13_3 1.380(16) . ?
C13_3 H13_3 0.9500 . ?
C13_3 C14_3 1.435(15) . ?
N1_4 C2_4 1.393(18) . ?
N1_4 C6_4 1.426(17) . ?
C2_4 C3_4 1.389(18) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.394(18) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.356(18) . ?
C5_4 C6_4 1.395(17) . ?
C5_4 C7_4 1.49(2) . ?
C6_4 C10_4 1.40(2) . ?
C7_4 H7_4 0.9500 . ?
C7_4 C8_4 1.40(2) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C11_4 1.41(2) . ?
N9_4 C10_4 1.393(18) . ?
N9_4 C14_4 1.392(19) . ?
C10_4 C11_4 1.418(18) . ?
C11_4 C12_4 1.394(18) . ?
C12_4 H12_4 0.9500 . ?
C12_4 C13_4 1.387(19) . ?
C13_4 H13_4 0.9500 . ?
C13_4 C14_4 1.437(19) . ?
C14_4 C15_4 1.49(2) . ?
C15_4 O16_4 1.34(2) . ?
C15_4 N17_4 1.40(2) . ?
N17_4 H17_4 0.8800 . ?
N17_4 C18_4 1.41(2) . ?
C18_4 H18_4 1.0000 . ?
C18_4 C19_4 1.474(15) . ?
C18_4 C20_4 1.44(2) . ?
C19_4 H19A_4 0.9795 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9798 . ?
C20_4 H20B_4 0.9801 . ?
C20_4 H20C_4 0.9801 . ?

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 Eu01 O2 91.1(3) 16_656 6_554 ?
O1 Eu01 N1_2 59.1(3) 16_656 16_656 ?
O1 Eu01 N2_2 117.6(4) 16_656 16_656 ?
O1 Eu01 N1_3 141.7(4) 16_656 6_554 ?
O1 Eu01 N9_3 124.9(4) 16_656 6_554 ?
O2 Eu01 N1_2 61.9(3) 6_554 16_656 ?
O2 Eu01 N2_2 71.5(3) 6_554 16_656 ?
O2 Eu01 N1_3 57.9(4) 6_554 6_554 ?
O2 Eu01 N9_3 110.4(4) 6_554 6_554 ?
O3 Eu01 O1 72.8(4) 6_554 16_656 ?
O3 Eu01 O2 148.8(3) 6_554 6_554 ?
O3 Eu01 N1_2 124.5(4) 6_554 16_656 ?
O3 Eu01 N2_2 139.6(4) 6_554 16_656 ?
O3 Eu01 N1_3 121.4(5) 6_554 6_554 ?
O3 Eu01 N9_3 62.7(5) 6_554 6_554 ?
O4 Eu01 O1 76.2(4) . 16_656 ?
O4 Eu01 O2 131.7(3) . 6_554 ?
O4 Eu01 O3 71.2(4) . 6_554 ?
O4 Eu01 O013 75.2(5) . 16_656 ?
O4 Eu01 N1_2 72.0(3) . 16_656 ?
O4 Eu01 N2_2 74.0(3) . 16_656 ?
O4 Eu01 N1_3 140.6(4) . 6_554 ?
O4 Eu01 N9_3 115.0(4) . 6_554 ?
O5 Eu01 O1 68.9(3) . 16_656 ?
O5 Eu01 O2 73.0(3) . 6_554 ?
O5 Eu01 O3 76.3(3) . 6_554 ?
O5 Eu01 O4 137.8(4) . . ?
O5 Eu01 O013 131.7(4) . 16_656 ?
O5 Eu01 N1_2 107.4(3) . 16_656 ?
O5 Eu01 N2_2 143.9(3) . 16_656 ?
O5 Eu01 N1_3 79.9(4) . 6_554 ?
O5 Eu01 N9_3 70.2(4) . 6_554 ?
O013 Eu01 O1 150.3(4) 16_656 16_656 ?
O013 Eu01 O2 114.1(4) 16_656 6_554 ?
O013 Eu01 O3 90.4(4) 16_656 6_554 ?
O013 Eu01 N1_2 118.0(4) 16_656 16_656 ?
O013 Eu01 N2_2 61.0(4) 16_656 16_656 ?
O013 Eu01 N1_3 68.0(5) 16_656 6_554 ?
O013 Eu01 N9_3 62.6(4) 16_656 6_554 ?
N1_2 Eu01 N9_3 172.1(4) 16_656 6_554 ?
N2_2 Eu01 N1_2 60.0(3) 16_656 16_656 ?
N2_2 Eu01 N9_3 117.3(4) 16_656 6_554 ?
N1_3 Eu01 N1_2 113.5(4) 6_554 16_656 ?
N1_3 Eu01 N2_2 76.2(4) 6_554 16_656 ?
N1_3 Eu01 N9_3 59.0(5) 6_554 6_554 ?
C1 P1 C22 96.7(6) . . ?
O5 P1 C1 121.1(6) . . ?
O5 P1 C7 120.7(6) . . ?
O5 P1 C22 119.2(6) . . ?
C7 P1 C1 95.6(6) . . ?
C7 P1 C22 97.9(7) . . ?
C24 O1 Eu01 129.8(12) . 11_666 ?
C14 N1 H1 117.6 . . ?
C24 N1 H1 117.6 . . ?
C24 N1 C14 124.8(14) . . ?
C018 O2 Eu01 123.1(12) . 6_554 ?
C00Y O3 Eu01 123.4(14) . 6_554 ?
C2 C3 C4 120.0 . . ?
C2 C3 C12 121.4(9) . . ?
C4 C3 C12 118.6(9) . . ?
C1 C2 C3 120.0 . . ?
O24 C2 C3 122.8(9) . . ?
O24 C2 C1 117.1(9) . . ?
C2 C1 P1 121.9(8) . . ?
C2 C1 C01S 120.0 . . ?
C01S C1 P1 117.4(8) . . ?
C1 C01S C5 120.0 . . ?
C1 C01S O26 120.7(9) . . ?
C5 C01S O26 118.5(9) . . ?
C01S C5 H5 120.0 . . ?
C01S C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
Eu01 O4 H4A 128.0 . . ?
Eu01 O4 H4B 128.0 . . ?
H4A O4 H4B 104.0 . . ?
P1 O5 Eu01 156.6(5) . . ?
C018 N6 H6 117.2 . . ?
C018 N6 C21 125.7(15) . . ?
C21 N6 H6 117.2 . . ?
C00Y N7 H7 116.4 . . ?
C00Y N7 C25 127(2) . . ?
C25 N7 H7 116.4 . . ?
C01Z N8 H8 118.5 . . ?
C01Z N8 C28 123(2) . . ?
C28 N8 H8 118.5 . . ?
O3 C00Y N7 118(2) . . ?
O3 C00Y C14_3 121(2) . . ?
N7 C00Y C14_3 121(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C18 117.2(9) . . ?
C8 C9 C18 122.7(9) . . ?
C9 C8 O25 121.1(10) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 O25 118.6(10) . . ?
C8 C7 P1 121.4(8) . . ?
C8 C7 C6 120.0 . . ?
C6 C7 P1 118.4(8) . . ?
C7 C6 O24 120.6(9) . . ?
C11 C6 C7 120.0 . . ?
C11 C6 O24 118.4(9) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 C10 120.0 . . ?
C6 C11 H11 120.0 . . ?
C01Z O013 Eu01 124.6(15) . 11_666 ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C12 C3 120.8(9) . . ?
C13 C12 C3 119.1(9) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
N1 C14 C13 118.2(9) . . ?
N1 C14 C15 121.8(9) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
O2 C018 N6 121.1(19) . . ?
O2 C018 C2_3 120.4(19) . . ?
N6 C018 C2_3 118.1(19) . . ?
N8 C01Z C12_2 114(2) . . ?
O013 C01Z N8 121(2) . . ?
O013 C01Z C12_2 125(2) . . ?
C18 C20 H20 120.0 . . ?
C18 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C18 C9 117.8(9) . . ?
C20 C18 C19 120.0 . . ?
C19 C18 C9 122.2(9) . . ?
C18 C19 H19 120.0 . . ?
C01V C19 C18 120.0 . . ?
C01V C19 H19 120.0 . . ?
C19 C01V H01V 120.0 . . ?
C19 C01V C01U 120.0 . . ?
C01U C01V H01V 120.0 . . ?
C01V C01U H01U 120.0 . . ?
C01V C01U C21 120.0 . . ?
C21 C01U H01U 120.0 . . ?
C20 C21 N6 120.7(10) . . ?
C01U C21 N6 119.3(10) . . ?
C01U C21 C20 120.0 . . ?
C023 C022 H022 120.0 . . ?
C023 C022 C01P 120.0 . . ?
C01P C022 H022 120.0 . . ?
C022 C023 C01R 120.0 . . ?
C022 C023 C3_1 119.2(13) . . ?
C01R C023 C3_1 119.7(13) . . ?
C023 C01R O26 122.0(12) . . ?
C22 C01R C023 120.0 . . ?
C22 C01R O26 117.5(11) . . ?
C01R C22 P1 121.5(9) . . ?
C01R C22 C23 120.0 . . ?
C23 C22 P1 118.4(9) . . ?
C22 C23 O25 119.7(11) . . ?
C01P C23 C22 120.0 . . ?
C01P C23 O25 119.2(11) . . ?
C022 C01P H01P 120.0 . . ?
C23 C01P C022 120.0 . . ?
C23 C01P H01P 120.0 . . ?
C2 O24 C6 120.3(9) . . ?
O1 C24 N1 123.1(17) . . ?
O1 C24 C1_2 119.6(18) . . ?
N1 C24 C1_2 117.1(17) . . ?
C8 O25 C23 121.3(10) . . ?
N7 C25 H25 109.5 . . ?
N7 C25 C26 117(2) . . ?
N7 C25 C27 105(2) . . ?
C26 C25 H25 109.5 . . ?
C27 C25 H25 109.5 . . ?
C27 C25 C26 106.1(15) . . ?
C01R O26 C01S 121.4(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H29A C29 H29B 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 H29C 109.7 . . ?
N8 C28 H28 112.3 . . ?
C29 C28 N8 97(2) . . ?
C29 C28 H28 112.3 . . ?
C30 C28 N8 106(3) . . ?
C30 C28 C29 115.0(19) . . ?
C30 C28 H28 112.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 110.0 . . ?
C28 C30 H30B 109.6 . . ?
C28 C30 H30C 108.9 . . ?
H30A C30 H30B 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C6_1 C1_1 C2_1 120.0 . . ?
N7_1 C1_1 C2_1 120.2(14) . . ?
N7_1 C1_1 C6_1 119.8(14) . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C2_1 C3_1 C023 121.7(15) . . ?
C4_1 C3_1 C023 117.1(15) . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C1_1 N7_1 H7_1 118.7 . . ?
C8_1 N7_1 C1_1 123(2) . . ?
C8_1 N7_1 H7_1 118.7 . . ?
O15_1 C8_1 N7_1 120(2) . . ?
O15_1 C8_1 C2_4 110(3) . . ?
C2_4 C8_1 N7_1 126(2) . . ?
C1_2 N1_2 Eu01 119.3(6) . 11_666 ?
C1_2 N1_2 C5_2 120.0 . . ?
C5_2 N1_2 Eu01 118.5(6) . 11_666 ?
N1_2 C1_2 C24 110.3(12) . . ?
N1_2 C1_2 C2_2 120.0 . . ?
C2_2 C1_2 C24 129.7(12) . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C6_2 123.3(10) . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 C6_2 116.6(10) . . ?
C4_2 C5_2 N1_2 120.0 . . ?
C8_2 C5_2 N1_2 118.8(9) . . ?
C8_2 C5_2 C4_2 121.1(9) . . ?
C4_2 C6_2 H6_2 119.5 . . ?
C7_2 C6_2 C4_2 121.0(15) . . ?
C7_2 C6_2 H6_2 119.5 . . ?
C6_2 C7_2 H7_2 119.6 . . ?
C6_2 C7_2 C9_2 120.8(15) . . ?
C9_2 C7_2 H7_2 119.6 . . ?
C8_2 N2_2 Eu01 119.7(6) . 11_666 ?
C8_2 N2_2 C12_2 120.0 . . ?
C12_2 N2_2 Eu01 117.7(6) . 11_666 ?
C5_2 C8_2 N2_2 116.9(10) . . ?
C5_2 C8_2 C9_2 123.1(10) . . ?
N2_2 C8_2 C9_2 120.0 . . ?
C8_2 C9_2 C7_2 117.2(11) . . ?
C10_2 C9_2 C7_2 122.7(11) . . ?
C10_2 C9_2 C8_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
N2_2 C12_2 C01Z 107.9(13) . . ?
C11_2 C12_2 C01Z 132.1(13) . . ?
C11_2 C12_2 N2_2 120.0 . . ?
C2_3 N1_3 Eu01 121.6(12) . 6_554 ?
C2_3 N1_3 C6_3 117.0(15) . . ?
C6_3 N1_3 Eu01 121.0(11) . 6_554 ?
N1_3 C2_3 C018 109.1(17) . . ?
N1_3 C2_3 C3_3 121.5(16) . . ?
C3_3 C2_3 C018 129.3(18) . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 C2_3 119.9(17) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 H4_3 121.1 . . ?
C5_3 C4_3 C3_3 117.8(17) . . ?
C5_3 C4_3 H4_3 121.1 . . ?
C4_3 C5_3 C7_3 120.9(17) . . ?
C6_3 C5_3 C4_3 120.6(16) . . ?
C6_3 C5_3 C7_3 118.1(16) . . ?
C5_3 C6_3 N1_3 121.9(15) . . ?
C5_3 C6_3 C10_3 119.2(16) . . ?
C10_3 C6_3 N1_3 118.8(16) . . ?
C5_3 C7_3 H7_3 120.0 . . ?
C8_3 C7_3 C5_3 120.0(18) . . ?
C8_3 C7_3 H7_3 120.0 . . ?
C7_3 C8_3 H8_3 119.5 . . ?
C11_3 C8_3 C7_3 121.0(19) . . ?
C11_3 C8_3 H8_3 119.5 . . ?
C10_3 N9_3 Eu01 119.5(12) . 6_554 ?
C14_3 N9_3 Eu01 112.0(12) . 6_554 ?
C14_3 N9_3 C10_3 126.9(15) . . ?
C6_3 C10_3 C11_3 124.8(17) . . ?
N9_3 C10_3 C6_3 117.4(17) . . ?
N9_3 C10_3 C11_3 117.4(15) . . ?
C10_3 C11_3 C8_3 116.7(17) . . ?
C12_3 C11_3 C8_3 124.6(19) . . ?
C12_3 C11_3 C10_3 118.4(16) . . ?
C11_3 C12_3 H12_3 118.3 . . ?
C11_3 C12_3 C13_3 123.5(18) . . ?
C13_3 C12_3 H12_3 118.3 . . ?
C12_3 C13_3 H13_3 120.8 . . ?
C12_3 C13_3 C14_3 118.4(17) . . ?
C14_3 C13_3 H13_3 120.8 . . ?
C00Y C14_3 C13_3 128(2) . . ?
N9_3 C14_3 C00Y 117.3(19) . . ?
N9_3 C14_3 C13_3 115.1(16) . . ?
C2_4 N1_4 C6_4 115(2) . . ?
C8_1 C2_4 N1_4 123(2) . . ?
C8_1 C2_4 C3_4 112.1(19) . . ?
C3_4 C2_4 N1_4 125(2) . . ?
C2_4 C3_4 H3_4 122.3 . . ?
C2_4 C3_4 C4_4 115(2) . . ?
C4_4 C3_4 H3_4 122.3 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C5_4 C4_4 C3_4 119(3) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 121(2) . . ?
C4_4 C5_4 C7_4 116(2) . . ?
C6_4 C5_4 C7_4 122(2) . . ?
C5_4 C6_4 N1_4 119.0(19) . . ?
C5_4 C6_4 C10_4 110.3(19) . . ?
C10_4 C6_4 N1_4 130(2) . . ?
C5_4 C7_4 H7_4 122.1 . . ?
C8_4 C7_4 C5_4 116(3) . . ?
C8_4 C7_4 H7_4 122.1 . . ?
C7_4 C8_4 H8_4 123.8 . . ?
C7_4 C8_4 C11_4 112(3) . . ?
C11_4 C8_4 H8_4 123.8 . . ?
C14_4 N9_4 C10_4 124(2) . . ?
C6_4 C10_4 C11_4 125(3) . . ?
N9_4 C10_4 C6_4 117(3) . . ?
N9_4 C10_4 C11_4 112(2) . . ?
C8_4 C11_4 C10_4 120(2) . . ?
C12_4 C11_4 C8_4 117(2) . . ?
C12_4 C11_4 C10_4 122(2) . . ?
C11_4 C12_4 H12_4 120.0 . . ?
C13_4 C12_4 C11_4 120(2) . . ?
C13_4 C12_4 H12_4 120.0 . . ?
C12_4 C13_4 H13_4 122.3 . . ?
C12_4 C13_4 C14_4 115(2) . . ?
C14_4 C13_4 H13_4 122.3 . . ?
N9_4 C14_4 C13_4 117(3) . . ?
N9_4 C14_4 C15_4 134(4) . . ?
C13_4 C14_4 C15_4 103(4) . . ?
O16_4 C15_4 C14_4 109(3) . . ?
O16_4 C15_4 N17_4 113(3) . . ?
N17_4 C15_4 C14_4 137(4) . . ?
C15_4 N17_4 H17_4 114.2 . . ?
C15_4 N17_4 C18_4 132(5) . . ?
C18_4 N17_4 H17_4 114.2 . . ?
N17_4 C18_4 H18_4 106.7 . . ?
N17_4 C18_4 C19_4 107(2) . . ?
N17_4 C18_4 C20_4 108(2) . . ?
C19_4 C18_4 H18_4 106.7 . . ?
C20_4 C18_4 H18_4 106.7 . . ?
C20_4 C18_4 C19_4 120(4) . . ?
C18_4 C19_4 H19A_4 110.0 . . ?
C18_4 C19_4 H19B_4 109.7 . . ?
C18_4 C19_4 H19C_4 108.7 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
C18_4 C20_4 H20A_4 109.9 . . ?
C18_4 C20_4 H20B_4 108.5 . . ?
C18_4 C20_4 H20C_4 110.0 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O15_1 0.95 2.54 3.44(2) 158.6 . yes
C15 H15 O24 0.95 2.72 3.406(13) 130.0 11_666 yes
C16 H16 O24 0.95 3.01 3.549(14) 117.5 11_666 yes
C2_1 H2_1 O26 0.95 2.20 2.800(18) 120.2 . yes
C2_1 H2_1 O15_1 0.95 2.35 2.87(2) 114.0 . yes
C6_2 H6_2 O4 0.95 2.88 3.579(18) 131.5 3 yes

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
Eu01 O1 C24 N1 -177.1(9) 11_666 . . . ?
Eu01 O1 C24 C1_2 -2(2) 11_666 . . . ?
Eu01 O2 C018 N6 -159.2(11) 6_554 . . . ?
Eu01 O2 C018 C2_3 28(2) 6_554 . . . ?
Eu01 O3 C00Y N7 -155.7(14) 6_554 . . . ?
Eu01 O3 C00Y C14_3 21(3) 6_554 . . . ?
Eu01 O013 C01Z N8 160.5(15) 11_666 . . . ?
Eu01 O013 C01Z C12_2 -11(3) 11_666 . . . ?
Eu01 N1_2 C1_2 C24 -15.6(9) 11_666 . . . ?
Eu01 N1_2 C1_2 C2_2 163.0(5) 11_666 . . . ?
Eu01 N1_2 C5_2 C4_2 -163.1(5) 11_666 . . . ?
Eu01 N1_2 C5_2 C8_2 19.5(9) 11_666 . . . ?
Eu01 N2_2 C8_2 C5_2 -20.1(10) 11_666 . . . ?
Eu01 N2_2 C8_2 C9_2 161.3(6) 11_666 . . . ?
Eu01 N2_2 C12_2 C01Z 19.2(12) 11_666 . . . ?
Eu01 N2_2 C12_2 C11_2 -161.7(6) 11_666 . . . ?
Eu01 N1_3 C2_3 C018 -16.6(19) 6_554 . . . ?
Eu01 N1_3 C2_3 C3_3 160.8(13) 6_554 . . . ?
Eu01 N1_3 C6_3 C5_3 -161.9(16) 6_554 . . . ?
Eu01 N1_3 C6_3 C10_3 22(2) 6_554 . . . ?
Eu01 N9_3 C10_3 C6_3 -11(2) 6_554 . . . ?
Eu01 N9_3 C10_3 C11_3 162.7(14) 6_554 . . . ?
Eu01 N9_3 C14_3 C00Y 15(2) 6_554 . . . ?
Eu01 N9_3 C14_3 C13_3 -165.7(13) 6_554 . . . ?
P1 C1 C01S C5 170.9(8) . . . . ?
P1 C1 C01S O26 -19.7(10) . . . . ?
P1 C7 C6 C11 174.7(7) . . . . ?
P1 C7 C6 O24 -17.1(8) . . . . ?
P1 C22 C23 C01P 178.2(9) . . . . ?
P1 C22 C23 O25 -14.2(11) . . . . ?
O1 C24 C1_2 N1_2 12.1(16) . . . . ?
O1 C24 C1_2 C2_2 -166.4(10) . . . . ?
N1 C14 C15 C16 178.1(10) . . . . ?
N1 C24 C1_2 N1_2 -172.9(11) . . . . ?
N1 C24 C1_2 C2_2 8.7(18) . . . . ?
O2 C018 C2_3 N1_3 -7(2) . . . . ?
O2 C018 C2_3 C3_3 176.4(18) . . . . ?
O3 C00Y C14_3 N9_3 -25(3) . . . . ?
O3 C00Y C14_3 C13_3 156.7(19) . . . . ?
C3 C2 C1 P1 -170.5(8) . . . . ?
C3 C2 C1 C01S 0.0 . . . . ?
C3 C2 O24 C6 -147.5(8) . . . . ?
C3 C12 C13 C14 -176.6(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C12 C17 45.3(10) . . . . ?
C2 C3 C12 C13 -138.1(7) . . . . ?
C2 C1 C01S C5 0.0 . . . . ?
C2 C1 C01S O26 169.5(11) . . . . ?
C1 P1 O5 Eu01 137.8(13) . . . . ?
C1 P1 C7 C8 -139.6(6) . . . . ?
C1 P1 C7 C6 45.7(6) . . . . ?
C1 P1 C22 C01R -42.7(8) . . . . ?
C1 P1 C22 C23 139.1(7) . . . . ?
C1 C2 O24 C6 29.9(12) . . . . ?
C1 C01S C5 C4 0.0 . . . . ?
C1 C01S O26 C01R -24.8(15) . . . . ?
C01S C5 C4 C3 0.0 . . . . ?
C5 C01S O26 C01R 144.8(11) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C3 C2 O24 177.2(10) . . . . ?
C4 C3 C12 C17 -138.1(6) . . . . ?
C4 C3 C12 C13 38.5(9) . . . . ?
O5 P1 C1 C2 86.4(8) . . . . ?
O5 P1 C1 C01S -84.3(8) . . . . ?
O5 P1 C7 C8 88.9(7) . . . . ?
O5 P1 C7 C6 -85.8(7) . . . . ?
O5 P1 C22 C01R 88.8(9) . . . . ?
O5 P1 C22 C23 -89.4(8) . . . . ?
N6 C018 C2_3 N1_3 -179.2(15) . . . . ?
N6 C018 C2_3 C3_3 4(3) . . . . ?
N7 C00Y C14_3 N9_3 152.1(18) . . . . ?
N7 C00Y C14_3 C13_3 -27(3) . . . . ?
N8 C01Z C12_2 N2_2 -179.0(15) . . . . ?
N8 C01Z C12_2 C11_2 2(3) . . . . ?
C00Y N7 C25 C26 102(2) . . . . ?
C00Y N7 C25 C27 -141(2) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C8 O25 173.3(9) . . . . ?
C10 C9 C18 C20 43.3(8) . . . . ?
C10 C9 C18 C19 -137.3(6) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C8 C7 P1 -174.6(8) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C8 O25 C23 -144.9(9) . . . . ?
C9 C18 C19 C01V -179.4(9) . . . . ?
C8 C9 C18 C20 -140.6(6) . . . . ?
C8 C9 C18 C19 38.8(10) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C8 C7 C6 O24 168.2(8) . . . . ?
C7 P1 C1 C2 -44.8(8) . . . . ?
C7 P1 C1 C01S 144.5(6) . . . . ?
C7 P1 O5 Eu01 -102.8(15) . . . . ?
C7 P1 C22 C01R -139.3(7) . . . . ?
C7 P1 C22 C23 42.5(8) . . . . ?
C7 C8 O25 C23 28.5(12) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 O24 C2 -27.9(11) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C10 C9 C18 176.2(8) . . . . ?
C11 C6 O24 C2 140.5(8) . . . . ?
O013 C01Z C12_2 N2_2 -7(3) . . . . ?
O013 C01Z C12_2 C11_2 173.9(16) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C12 C3 C2 C1 176.6(10) . . . . ?
C12 C3 C2 O24 -6.2(11) . . . . ?
C12 C3 C4 C5 -176.7(10) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C12 C13 C14 N1 -178.1(10) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 N1 C24 O1 0(2) . . . . ?
C14 N1 C24 C1_2 -175.4(11) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C16 C17 C12 C3 176.6(9) . . . . ?
C16 C17 C12 C13 0.0 . . . . ?
C018 N6 C21 C20 -42.9(18) . . . . ?
C018 N6 C21 C01U 134.8(13) . . . . ?
C018 C2_3 C3_3 C4_3 -173.1(19) . . . . ?
C01Z N8 C28 C29 93(3) . . . . ?
C01Z N8 C28 C30 -148(2) . . . . ?
C20 C18 C19 C01V 0.0 . . . . ?
C18 C9 C8 C7 -176.0(9) . . . . ?
C18 C9 C8 O25 -2.7(10) . . . . ?
C18 C20 C21 N6 177.7(11) . . . . ?
C18 C20 C21 C01U 0.0 . . . . ?
C18 C19 C01V C01U 0.0 . . . . ?
C19 C01V C01U C21 0.0 . . . . ?
C01V C01U C21 N6 -177.7(10) . . . . ?
C01V C01U C21 C20 0.0 . . . . ?
C21 N6 C018 O2 5(3) . . . . ?
C21 N6 C018 C2_3 177.1(13) . . . . ?
C21 C20 C18 C9 179.4(9) . . . . ?
C21 C20 C18 C19 0.0 . . . . ?
C022 C023 C01R C22 0.0 . . . . ?
C022 C023 C01R O26 171.6(13) . . . . ?
C022 C023 C3_1 C2_1 -149.3(11) . . . . ?
C022 C023 C3_1 C4_1 18.2(17) . . . . ?
C023 C022 C01P C23 0.0 . . . . ?
C023 C01R C22 P1 -178.2(9) . . . . ?
C023 C01R C22 C23 0.0 . . . . ?
C023 C01R O26 C01S -142.3(10) . . . . ?
C01R C023 C3_1 C2_1 42.4(17) . . . . ?
C01R C023 C3_1 C4_1 -150.1(10) . . . . ?
C01R C22 C23 C01P 0.0 . . . . ?
C01R C22 C23 O25 167.5(11) . . . . ?
C22 P1 C1 C2 -143.4(7) . . . . ?
C22 P1 C1 C01S 45.9(7) . . . . ?
C22 P1 O5 Eu01 18.2(18) . . . . ?
C22 P1 C7 C8 -42.1(7) . . . . ?
C22 P1 C7 C6 143.3(6) . . . . ?
C22 C01R O26 C01S 29.5(16) . . . . ?
C22 C23 C01P C022 0.0 . . . . ?
C22 C23 O25 C8 -26.7(14) . . . . ?
C01P C022 C023 C01R 0.0 . . . . ?
C01P C022 C023 C3_1 -168.3(15) . . . . ?
C01P C23 O25 C8 140.9(9) . . . . ?
O24 C2 C1 P1 12.2(9) . . . . ?
O24 C2 C1 C01S -177.4(9) . . . . ?
O24 C6 C11 C10 -168.5(8) . . . . ?
C24 N1 C14 C13 -131.4(12) . . . . ?
C24 N1 C14 C15 50.5(16) . . . . ?
C24 C1_2 C2_2 C3_2 178.3(11) . . . . ?
O25 C8 C7 P1 12.0(8) . . . . ?
O25 C8 C7 C6 -173.5(8) . . . . ?
O25 C23 C01P C022 -167.6(11) . . . . ?
C25 N7 C00Y O3 5(3) . . . . ?
C25 N7 C00Y C14_3 -171(2) . . . . ?
O26 C01S C5 C4 -169.7(11) . . . . ?
O26 C01R C22 P1 9.9(11) . . . . ?
O26 C01R C22 C23 -172.0(12) . . . . ?
C28 N8 C01Z O013 8(4) . . . . ?
C28 N8 C01Z C12_2 -179(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C2_1 C1_1 N7_1 C8_1 -52(2) . . . . ?
C1_1 C2_1 C3_1 C023 167.1(18) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C1_1 C6_1 C5_1 C4_1 0.0 . . . . ?
C1_1 N7_1 C8_1 O15_1 50(3) . . . . ?
C1_1 N7_1 C8_1 C2_4 -107(4) . . . . ?
C6_1 C1_1 N7_1 C8_1 128.8(18) . . . . ?
C6_1 C5_1 C4_1 C3_1 0.0 . . . . ?
C5_1 C4_1 C3_1 C023 -167.7(17) . . . . ?
C5_1 C4_1 C3_1 C2_1 0.0 . . . . ?
C3_1 C023 C01R C22 168.2(15) . . . . ?
C3_1 C023 C01R O26 -20.2(15) . . . . ?
C3_1 C2_1 C1_1 C6_1 0.0 . . . . ?
C3_1 C2_1 C1_1 N7_1 -180(2) . . . . ?
N7_1 C1_1 C6_1 C5_1 180(2) . . . . ?
N7_1 C8_1 C2_4 N1_4 10(8) . . . . ?
N7_1 C8_1 C2_4 C3_4 -165(3) . . . . ?
C8_1 C2_4 C3_4 C4_4 167(4) . . . . ?
O15_1 C8_1 C2_4 N1_4 -148(5) . . . . ?
O15_1 C8_1 C2_4 C3_4 36(6) . . . . ?
N1_2 C1_2 C2_2 C3_2 0.0 . . . . ?
N1_2 C5_2 C8_2 N2_2 0.2(11) . . . . ?
N1_2 C5_2 C8_2 C9_2 178.7(6) . . . . ?
C1_2 N1_2 C5_2 C4_2 0.0 . . . . ?
C1_2 N1_2 C5_2 C8_2 -177.4(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C6_2 179.4(11) . . . . ?
C3_2 C4_2 C5_2 N1_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C8_2 177.3(10) . . . . ?
C3_2 C4_2 C6_2 C7_2 -175.4(12) . . . . ?
C4_2 C5_2 C8_2 N2_2 -177.2(6) . . . . ?
C4_2 C5_2 C8_2 C9_2 1.4(11) . . . . ?
C4_2 C6_2 C7_2 C9_2 -5(2) . . . . ?
C5_2 N1_2 C1_2 C24 -178.6(9) . . . . ?
C5_2 N1_2 C1_2 C2_2 0.0 . . . . ?
C5_2 C4_2 C6_2 C7_2 3.9(18) . . . . ?
C5_2 C8_2 C9_2 C7_2 -2.3(12) . . . . ?
C5_2 C8_2 C9_2 C10_2 -178.5(11) . . . . ?
C6_2 C4_2 C5_2 N1_2 -179.4(10) . . . . ?
C6_2 C4_2 C5_2 C8_2 -2.1(11) . . . . ?
C6_2 C7_2 C9_2 C8_2 4.1(19) . . . . ?
C6_2 C7_2 C9_2 C10_2 -179.8(12) . . . . ?
C7_2 C9_2 C10_2 C11_2 -176.0(13) . . . . ?
N2_2 C8_2 C9_2 C7_2 176.2(12) . . . . ?
N2_2 C8_2 C9_2 C10_2 0.0 . . . . ?
C8_2 N2_2 C12_2 C01Z -179.1(13) . . . . ?
C8_2 N2_2 C12_2 C11_2 0.0 . . . . ?
C8_2 C9_2 C10_2 C11_2 0.0 . . . . ?
C9_2 C10_2 C11_2 C12_2 0.0 . . . . ?
C10_2 C11_2 C12_2 C01Z 178.8(16) . . . . ?
C10_2 C11_2 C12_2 N2_2 0.0 . . . . ?
C12_2 N2_2 C8_2 C5_2 178.6(10) . . . . ?
C12_2 N2_2 C8_2 C9_2 0.0 . . . . ?
N1_3 C2_3 C3_3 C4_3 10(3) . . . . ?
N1_3 C6_3 C10_3 N9_3 -6(3) . . . . ?
N1_3 C6_3 C10_3 C11_3 -179.5(19) . . . . ?
C2_3 N1_3 C6_3 C5_3 10(3) . . . . ?
C2_3 N1_3 C6_3 C10_3 -166.0(18) . . . . ?
C2_3 C3_3 C4_3 C5_3 -7(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 6(3) . . . . ?
C3_3 C4_3 C5_3 C7_3 178.9(19) . . . . ?
C4_3 C5_3 C6_3 N1_3 -8(3) . . . . ?
C4_3 C5_3 C6_3 C10_3 169(2) . . . . ?
C4_3 C5_3 C7_3 C8_3 -170(2) . . . . ?
C5_3 C6_3 C10_3 N9_3 177.1(19) . . . . ?
C5_3 C6_3 C10_3 C11_3 4(3) . . . . ?
C5_3 C7_3 C8_3 C11_3 0(3) . . . . ?
C6_3 N1_3 C2_3 C018 171.2(14) . . . . ?
C6_3 N1_3 C2_3 C3_3 -11(3) . . . . ?
C6_3 C5_3 C7_3 C8_3 3(3) . . . . ?
C6_3 C10_3 C11_3 C8_3 -1(3) . . . . ?
C6_3 C10_3 C11_3 C12_3 173(2) . . . . ?
C7_3 C5_3 C6_3 N1_3 179.0(18) . . . . ?
C7_3 C5_3 C6_3 C10_3 -5(3) . . . . ?
C7_3 C8_3 C11_3 C10_3 0(3) . . . . ?
C7_3 C8_3 C11_3 C12_3 -175(2) . . . . ?
C8_3 C11_3 C12_3 C13_3 178(2) . . . . ?
N9_3 C10_3 C11_3 C8_3 -174.5(19) . . . . ?
N9_3 C10_3 C11_3 C12_3 0(3) . . . . ?
C10_3 N9_3 C14_3 C00Y -179.2(19) . . . . ?
C10_3 N9_3 C14_3 C13_3 0(3) . . . . ?
C10_3 C11_3 C12_3 C13_3 3(3) . . . . ?
C11_3 C12_3 C13_3 C14_3 -5(3) . . . . ?
C12_3 C13_3 C14_3 C00Y -178(2) . . . . ?
C12_3 C13_3 C14_3 N9_3 4(3) . . . . ?
C14_3 N9_3 C10_3 C6_3 -175.3(19) . . . . ?
C14_3 N9_3 C10_3 C11_3 -2(3) . . . . ?
N1_4 C2_4 C3_4 C4_4 -8(10) . . . . ?
N1_4 C6_4 C10_4 N9_4 -26(10) . . . . ?
N1_4 C6_4 C10_4 C11_4 -174(6) . . . . ?
C2_4 N1_4 C6_4 C5_4 9(9) . . . . ?
C2_4 N1_4 C6_4 C10_4 -157(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 24(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -25(9) . . . . ?
C3_4 C4_4 C5_4 C7_4 143(5) . . . . ?
C4_4 C5_4 C6_4 N1_4 7(10) . . . . ?
C4_4 C5_4 C6_4 C10_4 175(5) . . . . ?
C4_4 C5_4 C7_4 C8_4 154(5) . . . . ?
C5_4 C6_4 C10_4 N9_4 167(5) . . . . ?
C5_4 C6_4 C10_4 C11_4 19(9) . . . . ?
C5_4 C7_4 C8_4 C11_4 39(7) . . . . ?
C6_4 N1_4 C2_4 C8_1 177(5) . . . . ?
C6_4 N1_4 C2_4 C3_4 -9(9) . . . . ?
C6_4 C5_4 C7_4 C8_4 -39(8) . . . . ?
C6_4 C10_4 C11_4 C8_4 -17(10) . . . . ?
C6_4 C10_4 C11_4 C12_4 174(6) . . . . ?
C7_4 C5_4 C6_4 N1_4 -160(5) . . . . ?
C7_4 C5_4 C6_4 C10_4 8(9) . . . . ?
C7_4 C8_4 C11_4 C10_4 -14(9) . . . . ?
C7_4 C8_4 C11_4 C12_4 155(6) . . . . ?
C8_4 C11_4 C12_4 C13_4 166(6) . . . . ?
N9_4 C10_4 C11_4 C8_4 -166(6) . . . . ?
N9_4 C10_4 C11_4 C12_4 24(9) . . . . ?
N9_4 C14_4 C15_4 O16_4 -13(14) . . . . ?
N9_4 C14_4 C15_4 N17_4 152(8) . . . . ?
C10_4 N9_4 C14_4 C13_4 -26(10) . . . . ?
C10_4 N9_4 C14_4 C15_4 -172(8) . . . . ?
C10_4 C11_4 C12_4 C13_4 -25(11) . . . . ?
C11_4 C12_4 C13_4 C14_4 -2(11) . . . . ?
C12_4 C13_4 C14_4 N9_4 26(10) . . . . ?
C12_4 C13_4 C14_4 C15_4 -179(6) . . . . ?
C13_4 C14_4 C15_4 O16_4 -162(7) . . . . ?
C13_4 C14_4 C15_4 N17_4 3(14) . . . . ?
C14_4 N9_4 C10_4 C6_4 -151(6) . . . . ?
C14_4 N9_4 C10_4 C11_4 1(9) . . . . ?
C14_4 C15_4 N17_4 C18_4 -128(9) . . . . ?
C15_4 N17_4 C18_4 C19_4 75(8) . . . . ?
C15_4 N17_4 C18_4 C20_4 -153(7) . . . . ?
O16_4 C15_4 N17_4 C18_4 37(12) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
# start Validation Reply Form
_vrf_THETM01_179-2_auto_sq       
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.42 Ang-1
RESPONSE: The crystal of this giant supramolecular assembly 
diffract very weakly in nature, possibly due to a large amount 
of amorphous solvents and highly-disordered counterions 
existing in the unit cell, which occupy per Unit Cell Vol 34005 
Ang^3 [58%] based on PLATON calculation. Only few reflections
 at high angles (2Theta >33.96) were observed and the data
was trimmed accordingly.
;
_vrf_PLAT413_179-2_auto_sq       
;
PROBLEM: Short Inter XH3 .. XHn     H29B     ..H20B_4   .       1.00 Ang.
RESPONSE: The substantial thermal vibration at the end of the 
uncoordinated chelating site gives rise to the formation of 
pseudo-contacts between molecular fragments, which may be 
attributed to potentially unsplited disorders in the crystal.
;
_vrf_PLAT342_179-2_auto_sq       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02821 Ang.
RESPONSE: The crystal of this giant supramolecular assembly 
diffract very weakly in nature.
;
_vrf_PLAT420_179-2_auto_sq       
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4A      .     Please Check
RESPONSE: The partial cropping of crystal data precludes the 
identification of potential hydrogen bond acceptors derived
from solvent molecules or anions.
;
# end Validation Reply Form
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 0.490 -0.013 0.001 33361 8005 ' '
2 0.000 0.250 0.125 54 -3 ' '
3 0.500 0.250 0.375 54 -3 ' '
4 0.500 0.250 0.035 15 5 ' '
5 0.000 0.250 0.465 15 5 ' '
6 0.500 0.250 0.715 15 5 ' '
7 0.000 0.250 0.785 15 5 ' '
8 0.500 0.750 0.625 54 -3 ' '
9 0.000 0.750 0.875 54 -3 ' '
10 0.000 0.750 0.535 15 5 ' '
11 0.500 0.750 0.965 15 5 ' '
12 0.000 0.750 0.215 15 5 ' '
13 0.500 0.750 0.285 15 5 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.083
_oxdiff_exptl_absorpt_empirical_full_min 0.315
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
