# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2010437'
loop_
_audit_author_name
_audit_author_address
'Hao Qi'
;Peking University
China
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EuTpPh2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H68 B2 Eu N12'
_chemical_formula_weight         1491.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.8521(2)
_cell_length_b                   12.8521(2)
_cell_length_c                   38.0462(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5442.4(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    3324
_cell_measurement_theta_min      2.8220
_cell_measurement_theta_max      28.5930

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             2295
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.922
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.91277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7061
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2781
_reflns_number_gt                2626
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2781
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.6667 0.3333 0.8333 0.02102(9) Uani 1 6 d S T P . .
N1 N 0.59102(13) 0.42452(13) 0.78140(4) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.59164(13) 0.39112(13) 0.74713(4) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.50601(17) 0.50386(17) 0.74702(5) 0.0224(4) Uani 1 1 d . . . . .
H1 H 0.4691 0.5468 0.7399 0.027 Uiso 1 1 calc R U . . .
C2 C 0.53921(16) 0.49290(16) 0.78108(5) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.52579(17) 0.54903(17) 0.81322(5) 0.0223(4) Uani 1 1 d . . . . .
C4 C 0.5275(2) 0.65824(19) 0.81146(6) 0.0313(5) Uani 1 1 d . . . . .
H4 H 0.5357 0.6951 0.7898 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5171(2) 0.7123(2) 0.84174(6) 0.0389(5) Uani 1 1 d . . . . .
H5 H 0.5171 0.7845 0.8403 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5066(2) 0.6590(2) 0.87412(6) 0.0390(5) Uani 1 1 d . . . . .
H6 H 0.4996 0.6953 0.8944 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5066(2) 0.5519(2) 0.87629(5) 0.0347(5) Uani 1 1 d . . . . .
H7 H 0.5010 0.5165 0.8981 0.042 Uiso 1 1 calc R U . . .
C8 C 0.51494(17) 0.49695(18) 0.84585(5) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.5132 0.4239 0.8474 0.030 Uiso 1 1 calc R U . . .
C9 C 0.53922(16) 0.43792(16) 0.72611(5) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.51963(16) 0.41923(17) 0.68788(5) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.47839(17) 0.30756(18) 0.67230(5) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.4659 0.2424 0.6860 0.027 Uiso 1 1 calc R U . . .
C12 C 0.45568(18) 0.2923(2) 0.63644(5) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.4296 0.2175 0.6262 0.035 Uiso 1 1 calc R U . . .
C13 C 0.47165(19) 0.3876(2) 0.61593(5) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.4544 0.3766 0.5920 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5134(2) 0.4996(2) 0.63100(5) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.5253 0.5642 0.6171 0.038 Uiso 1 1 calc R U . . .
C15 C 0.53758(19) 0.51541(19) 0.66680(5) 0.0273(4) Uani 1 1 d . . . . .
H15 H 0.5660 0.5909 0.6768 0.033 Uiso 1 1 calc R U . . .
B1 B 0.6667 0.3333 0.73500(9) 0.0169(6) Uani 1 3 d S T P . .
H1A H 0.6667 0.3333 0.7062(9) 0.020 Uiso 1 3 d S U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N1 2.7132(15) . ?
Eu1 N1 2.7132(15) 18_546 ?
Eu1 N1 2.7132(15) 17_556 ?
Eu1 N1 2.7132(15) 16_656 ?
Eu1 N1 2.7133(15) 2_655 ?
Eu1 N1 2.7133(15) 3_665 ?
N1 C2 1.342(2) . ?
N1 N2 1.3742(19) . ?
N2 C9 1.364(2) . ?
N2 B1 1.5525(18) . ?
C1 C9 1.377(3) . ?
C1 C2 1.393(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.473(2) . ?
C3 C8 1.384(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.475(2) . ?
C10 C11 1.390(3) . ?
C10 C15 1.393(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
B1 N2 1.5525(18) 3_665 ?
B1 N2 1.5525(18) 2_655 ?
B1 H1A 1.10(4) . ?

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
N1 Eu1 N1 107.18(5) . 18_546 ?
N1 Eu1 N1 107.18(5) . 17_556 ?
N1 Eu1 N1 72.82(5) 18_546 17_556 ?
N1 Eu1 N1 180.00(6) . 16_656 ?
N1 Eu1 N1 72.82(5) 18_546 16_656 ?
N1 Eu1 N1 72.82(5) 17_556 16_656 ?
N1 Eu1 N1 72.82(5) . 2_655 ?
N1 Eu1 N1 107.19(5) 18_546 2_655 ?
N1 Eu1 N1 180.0 17_556 2_655 ?
N1 Eu1 N1 107.18(5) 16_656 2_655 ?
N1 Eu1 N1 72.81(5) . 3_665 ?
N1 Eu1 N1 180.00(4) 18_546 3_665 ?
N1 Eu1 N1 107.18(5) 17_556 3_665 ?
N1 Eu1 N1 107.19(5) 16_656 3_665 ?
N1 Eu1 N1 72.81(5) 2_655 3_665 ?
C2 N1 N2 106.15(14) . . ?
C2 N1 Eu1 133.77(11) . . ?
N2 N1 Eu1 119.80(10) . . ?
C9 N2 N1 109.72(14) . . ?
C9 N2 B1 126.78(17) . . ?
N1 N2 B1 122.23(17) . . ?
C9 C1 C2 105.68(16) . . ?
C9 C1 H1 127.2 . . ?
C2 C1 H1 127.2 . . ?
N1 C2 C1 110.61(16) . . ?
N1 C2 C3 122.08(16) . . ?
C1 C2 C3 127.28(17) . . ?
C8 C3 C4 118.48(17) . . ?
C8 C3 C2 121.06(17) . . ?
C4 C3 C2 120.44(17) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 121.15(19) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N2 C9 C1 107.84(16) . . ?
N2 C9 C10 126.01(16) . . ?
C1 C9 C10 126.14(17) . . ?
C11 C10 C15 118.66(17) . . ?
C11 C10 C9 122.31(17) . . ?
C15 C10 C9 118.96(17) . . ?
C12 C11 C10 120.65(18) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.22(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.83(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
N2 B1 N2 111.57(12) 3_665 2_655 ?
N2 B1 N2 111.57(12) 3_665 . ?
N2 B1 N2 111.57(12) 2_655 . ?
N2 B1 H1A 107.28(13) 3_665 . ?
N2 B1 H1A 107.28(13) 2_655 . ?
N2 B1 H1A 107.28(13) . . ?

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
C2 N1 N2 C9 -0.66(19) . . . . ?
Eu1 N1 N2 C9 173.98(11) . . . . ?
C2 N1 N2 B1 167.23(13) . . . . ?
Eu1 N1 N2 B1 -18.13(18) . . . . ?
N2 N1 C2 C1 0.2(2) . . . . ?
Eu1 N1 C2 C1 -173.40(12) . . . . ?
N2 N1 C2 C3 -178.05(16) . . . . ?
Eu1 N1 C2 C3 8.4(3) . . . . ?
C9 C1 C2 N1 0.4(2) . . . . ?
C9 C1 C2 C3 178.48(18) . . . . ?
N1 C2 C3 C8 -28.8(3) . . . . ?
C1 C2 C3 C8 153.3(2) . . . . ?
N1 C2 C3 C4 149.18(19) . . . . ?
C1 C2 C3 C4 -28.7(3) . . . . ?
C8 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 -178.8(2) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
C2 C3 C8 C7 177.68(19) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
N1 N2 C9 C1 0.9(2) . . . . ?
B1 N2 C9 C1 -166.29(14) . . . . ?
N1 N2 C9 C10 -178.05(17) . . . . ?
B1 N2 C9 C10 14.7(3) . . . . ?
C2 C1 C9 N2 -0.8(2) . . . . ?
C2 C1 C9 C10 178.18(18) . . . . ?
N2 C9 C10 C11 42.7(3) . . . . ?
C1 C9 C10 C11 -136.1(2) . . . . ?
N2 C9 C10 C15 -140.39(19) . . . . ?
C1 C9 C10 C15 40.8(3) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C12 176.97(18) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C11 C10 C15 C14 0.7(3) . . . . ?
C9 C10 C15 C14 -176.31(19) . . . . ?
C9 N2 B1 N2 114.8(2) . . . 3_665 ?
N1 N2 B1 N2 -50.9(2) . . . 3_665 ?
C9 N2 B1 N2 -119.7(2) . . . 2_655 ?
N1 N2 B1 N2 74.61(19) . . . 2_655 ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2010439'
loop_
_audit_author_name
_audit_author_address
'Hao Qi'
;Peking University
China
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EuTpPh,Me
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H56 B2 Eu N12'
_chemical_formula_weight         1118.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.8271(3)
_cell_length_b                   13.5315(2)
_cell_length_c                   20.9847(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1100(10)
_cell_angle_gamma                90
_cell_volume                     5315.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    24707
_cell_measurement_theta_min      2.1500
_cell_measurement_theta_max      29.3510

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.65453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33621
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6082
_reflns_number_gt                5769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0386P)²+1.8795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6082
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.005
_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
Eu1 Eu 0.5000 0.65292(2) 0.7500 0.02159(4) Uani 1 2 d S T P . .
N1 N 0.43924(7) 0.66974(9) 0.63041(6) 0.0241(2) Uani 1 1 d . . . . .
N2 N 0.48766(6) 0.71179(9) 0.59354(5) 0.0255(2) Uani 1 1 d . . . . .
N3 N 0.58839(6) 0.78741(9) 0.70942(6) 0.0285(3) Uani 1 1 d . . . . .
N4 N 0.61173(6) 0.75561(9) 0.65290(6) 0.0299(3) Uani 1 1 d . . . . .
N5 N 0.57846(6) 0.54261(9) 0.68155(5) 0.0243(2) Uani 1 1 d . . . . .
N6 N 0.58084(6) 0.57815(9) 0.62049(5) 0.0251(2) Uani 1 1 d . . . . .
C1 C 0.48996(11) 0.80813(17) 0.49131(10) 0.0500(5) Uani 1 1 d . . . . .
H1A H 0.5229 0.8553 0.5120 0.075 Uiso 1 1 calc R U . . .
H1B H 0.4555 0.8418 0.4621 0.075 Uiso 1 1 calc R U . . .
H1C H 0.5156 0.7612 0.4682 0.075 Uiso 1 1 calc R U . . .
C2 C 0.45239(8) 0.75510(11) 0.54089(7) 0.0315(3) Uani 1 1 d . . . . .
C3 C 0.38053(8) 0.74086(11) 0.54287(7) 0.0313(3) Uani 1 1 d . . . . .
H3 H 0.3436 0.7623 0.5131 0.038 Uiso 1 1 calc R U . . .
C4 C 0.37427(7) 0.68722(11) 0.59917(7) 0.0250(3) Uani 1 1 d . . . . .
C5 C 0.30779(8) 0.64796(9) 0.62063(8) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.29750(9) 0.63752(11) 0.68521(8) 0.0307(3) Uani 1 1 d . . . . .
H6 H 0.3339 0.6552 0.7166 0.037 Uiso 1 1 calc R U . . .
C7 C 0.23373(9) 0.60113(13) 0.70301(9) 0.0389(4) Uani 1 1 d . . . . .
H7 H 0.2274 0.5954 0.7462 0.047 Uiso 1 1 calc R U . . .
C8 C 0.17926(9) 0.57314(13) 0.65681(10) 0.0417(4) Uani 1 1 d . . . . .
H8 H 0.1364 0.5490 0.6689 0.050 Uiso 1 1 calc R U . . .
C9 C 0.18916(9) 0.58134(14) 0.59284(9) 0.0425(4) Uani 1 1 d . . . . .
H9 H 0.1530 0.5617 0.5617 0.051 Uiso 1 1 calc R U . . .
C10 C 0.25262(8) 0.61864(13) 0.57451(8) 0.0353(3) Uani 1 1 d . . . . .
H10 H 0.2585 0.6242 0.5312 0.042 Uiso 1 1 calc R U . . .
C11 C 0.71946(11) 0.76773(19) 0.59140(12) 0.0637(6) Uani 1 1 d . . . . .
H11A H 0.7274 0.6979 0.5879 0.096 Uiso 1 1 calc R U . . .
H11B H 0.7646 0.8014 0.5968 0.096 Uiso 1 1 calc R U . . .
H11C H 0.6921 0.7910 0.5531 0.096 Uiso 1 1 calc R U . . .
C12 C 0.67942(8) 0.78782(13) 0.64811(9) 0.0402(4) Uani 1 1 d . . . . .
C13 C 0.70064(10) 0.84177(12) 0.70244(11) 0.0430(4) Uani 1 1 d . . . . .
H13 H 0.7446 0.8724 0.7127 0.052 Uiso 1 1 calc R U . . .
C14 C 0.64272(9) 0.84129(10) 0.73898(9) 0.0333(3) Uani 1 1 d . . . . .
C15 C 0.63807(9) 0.89330(11) 0.80007(8) 0.0360(3) Uani 1 1 d . . . . .
C16 C 0.57296(10) 0.91705(13) 0.82239(9) 0.0405(4) Uani 1 1 d . . . . .
H16 H 0.5305 0.8964 0.7995 0.049 Uiso 1 1 calc R U . . .
C17 C 0.57079(12) 0.97116(14) 0.87829(9) 0.0489(4) Uani 1 1 d . . . . .
H17 H 0.5271 0.9863 0.8928 0.059 Uiso 1 1 calc R U . . .
C18 C 0.63408(14) 1.00283(14) 0.91284(10) 0.0556(5) Uani 1 1 d . . . . .
H18 H 0.6327 1.0405 0.9498 0.067 Uiso 1 1 calc R U . . .
C19 C 0.69838(12) 0.97804(15) 0.89199(10) 0.0559(5) Uani 1 1 d . . . . .
H19 H 0.7406 0.9979 0.9155 0.067 Uiso 1 1 calc R U . . .
C20 C 0.70107(11) 0.92404(14) 0.83656(10) 0.0494(5) Uani 1 1 d . . . . .
H20 H 0.7451 0.9078 0.8232 0.059 Uiso 1 1 calc R U . . .
C21 C 0.59887(11) 0.51887(14) 0.51017(8) 0.0429(4) Uani 1 1 d . . . . .
H21A H 0.5554 0.5483 0.4909 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6060 0.4564 0.4901 0.064 Uiso 1 1 calc R U . . .
H21C H 0.6383 0.5618 0.5045 0.064 Uiso 1 1 calc R U . . .
C22 C 0.59417(8) 0.50346(11) 0.58031(7) 0.0295(3) Uani 1 1 d . . . . .
C23 C 0.60152(8) 0.41762(11) 0.61593(7) 0.0307(3) Uani 1 1 d . . . . .
H23 H 0.6111 0.3546 0.6013 0.037 Uiso 1 1 calc R U . . .
C24 C 0.59147(7) 0.44516(10) 0.67886(6) 0.0239(3) Uani 1 1 d . . . . .
C25 C 0.59274(7) 0.38151(11) 0.73588(7) 0.0255(3) Uani 1 1 d . . . . .
C26 C 0.59285(9) 0.27850(12) 0.72923(8) 0.0360(3) Uani 1 1 d . . . . .
H26 H 0.5928 0.2507 0.6887 0.043 Uiso 1 1 calc R U . . .
C27 C 0.59307(10) 0.21750(13) 0.78216(9) 0.0440(4) Uani 1 1 d . . . . .
H27 H 0.5940 0.1493 0.7770 0.053 Uiso 1 1 calc R U . . .
C28 C 0.59193(10) 0.25740(14) 0.84266(8) 0.0428(4) Uani 1 1 d . . . . .
H28 H 0.5912 0.2163 0.8781 0.051 Uiso 1 1 calc R U . . .
C29 C 0.59196(11) 0.35871(14) 0.85013(9) 0.0404(4) Uani 1 1 d . . . . .
H29 H 0.5913 0.3859 0.8908 0.048 Uiso 1 1 calc R U . . .
C30 C 0.59297(8) 0.42040(12) 0.79715(7) 0.0308(3) Uani 1 1 d . . . . .
H30 H 0.5938 0.4886 0.8029 0.037 Uiso 1 1 calc R U . . .
B1 B 0.56868(9) 0.68830(13) 0.60305(8) 0.0275(3) Uani 1 1 d . . . . .
H1 H 0.5887(8) 0.7016(12) 0.5578(8) 0.026(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N5 2.6316(11) . ?
Eu1 N5 2.6316(11) 2_656 ?
Eu1 N1 2.6545(12) 2_656 ?
Eu1 N1 2.6545(12) . ?
Eu1 N3 2.6660(12) . ?
Eu1 N3 2.6660(12) 2_656 ?
N1 C4 1.3459(18) . ?
N1 N2 1.3796(16) . ?
N2 C2 1.3597(18) . ?
N2 B1 1.5501(19) . ?
N3 C14 1.352(2) . ?
N3 N4 1.3769(18) . ?
N4 C12 1.3607(19) . ?
N4 B1 1.549(2) . ?
N5 C24 1.3435(18) . ?
N5 N6 1.3738(16) . ?
N6 C22 1.3566(19) . ?
N6 B1 1.546(2) . ?
C1 C2 1.501(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.372(2) . ?
C3 C4 1.402(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.474(2) . ?
C5 C6 1.396(2) . ?
C5 C10 1.400(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.500(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.377(3) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.473(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.405(2) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.498(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.380(2) . ?
C23 C24 1.4041(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.4725(19) . ?
C25 C30 1.389(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.383(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
B1 H1 1.074(16) . ?

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
N5 Eu1 N5 110.89(5) . 2_656 ?
N5 Eu1 N1 110.74(4) . 2_656 ?
N5 Eu1 N1 75.11(4) 2_656 2_656 ?
N5 Eu1 N1 75.11(4) . . ?
N5 Eu1 N1 110.74(4) 2_656 . ?
N1 Eu1 N1 170.17(5) 2_656 . ?
N5 Eu1 N3 78.88(4) . . ?
N5 Eu1 N3 165.30(4) 2_656 . ?
N1 Eu1 N3 91.30(4) 2_656 . ?
N1 Eu1 N3 81.97(4) . . ?
N5 Eu1 N3 165.30(4) . 2_656 ?
N5 Eu1 N3 78.88(4) 2_656 2_656 ?
N1 Eu1 N3 81.97(4) 2_656 2_656 ?
N1 Eu1 N3 91.30(4) . 2_656 ?
N3 Eu1 N3 93.91(5) . 2_656 ?
C4 N1 N2 105.94(11) . . ?
C4 N1 Eu1 138.89(9) . . ?
N2 N1 Eu1 108.76(8) . . ?
C2 N2 N1 109.81(11) . . ?
C2 N2 B1 125.56(12) . . ?
N1 N2 B1 122.90(11) . . ?
C14 N3 N4 105.58(13) . . ?
C14 N3 Eu1 133.55(11) . . ?
N4 N3 Eu1 109.22(8) . . ?
C12 N4 N3 110.54(13) . . ?
C12 N4 B1 124.42(14) . . ?
N3 N4 B1 124.98(11) . . ?
C24 N5 N6 106.27(11) . . ?
C24 N5 Eu1 134.04(9) . . ?
N6 N5 Eu1 112.74(8) . . ?
C22 N6 N5 110.21(12) . . ?
C22 N6 B1 127.13(12) . . ?
N5 N6 B1 122.65(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 108.22(13) . . ?
N2 C2 C1 122.95(14) . . ?
C3 C2 C1 128.83(14) . . ?
C2 C3 C4 105.65(13) . . ?
C2 C3 H3 127.2 . . ?
C4 C3 H3 127.2 . . ?
N1 C4 C3 110.36(13) . . ?
N1 C4 C5 123.04(13) . . ?
C3 C4 C5 126.47(13) . . ?
C6 C5 C10 118.22(15) . . ?
C6 C5 C4 122.91(14) . . ?
C10 C5 C4 118.87(14) . . ?
C7 C6 C5 120.76(15) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.42(16) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.46(16) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.56(16) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 120.57(16) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 107.47(16) . . ?
N4 C12 C11 123.67(17) . . ?
C13 C12 C11 128.84(16) . . ?
C12 C13 C14 106.09(15) . . ?
C12 C13 H13 127.0 . . ?
C14 C13 H13 127.0 . . ?
N3 C14 C13 110.30(16) . . ?
N3 C14 C15 123.01(16) . . ?
C13 C14 C15 126.66(16) . . ?
C16 C15 C20 118.02(17) . . ?
C16 C15 C14 122.53(15) . . ?
C20 C15 C14 119.40(17) . . ?
C17 C16 C15 120.76(17) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.76(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 107.74(13) . . ?
N6 C22 C21 122.75(14) . . ?
C23 C22 C21 129.51(14) . . ?
C22 C23 C24 105.68(13) . . ?
C22 C23 H23 127.2 . . ?
C24 C23 H23 127.2 . . ?
N5 C24 C23 110.09(12) . . ?
N5 C24 C25 121.82(12) . . ?
C23 C24 C25 128.08(13) . . ?
C30 C25 C26 117.99(14) . . ?
C30 C25 C24 121.93(14) . . ?
C26 C25 C24 120.08(13) . . ?
C27 C26 C25 120.91(15) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.36(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.52(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.33(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.88(15) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
N6 B1 N2 110.31(12) . . ?
N6 B1 N4 110.69(12) . . ?
N2 B1 N4 113.78(12) . . ?
N6 B1 H1 108.3(9) . . ?
N2 B1 H1 106.5(9) . . ?
N4 B1 H1 106.9(9) . . ?

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
C4 N1 N2 C2 0.60(16) . . . . ?
Eu1 N1 N2 C2 -157.02(10) . . . . ?
C4 N1 N2 B1 -165.15(13) . . . . ?
Eu1 N1 N2 B1 37.23(15) . . . . ?
C14 N3 N4 C12 0.95(16) . . . . ?
Eu1 N3 N4 C12 -147.78(10) . . . . ?
C14 N3 N4 B1 178.17(13) . . . . ?
Eu1 N3 N4 B1 29.44(15) . . . . ?
C24 N5 N6 C22 0.82(15) . . . . ?
Eu1 N5 N6 C22 -154.33(9) . . . . ?
C24 N5 N6 B1 -179.85(12) . . . . ?
Eu1 N5 N6 B1 25.00(15) . . . . ?
N1 N2 C2 C3 -0.45(17) . . . . ?
B1 N2 C2 C3 164.83(14) . . . . ?
N1 N2 C2 C1 179.53(16) . . . . ?
B1 N2 C2 C1 -15.2(3) . . . . ?
N2 C2 C3 C4 0.12(17) . . . . ?
C1 C2 C3 C4 -179.86(18) . . . . ?
N2 N1 C4 C3 -0.52(16) . . . . ?
Eu1 N1 C4 C3 146.21(12) . . . . ?
N2 N1 C4 C5 175.56(13) . . . . ?
Eu1 N1 C4 C5 -37.7(2) . . . . ?
C2 C3 C4 N1 0.26(18) . . . . ?
C2 C3 C4 C5 -175.66(14) . . . . ?
N1 C4 C5 C6 35.4(2) . . . . ?
C3 C4 C5 C6 -149.20(15) . . . . ?
N1 C4 C5 C10 -143.87(15) . . . . ?
C3 C4 C5 C10 31.6(2) . . . . ?
C10 C5 C6 C7 -1.4(2) . . . . ?
C4 C5 C6 C7 179.36(14) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C9 C10 C5 0.4(3) . . . . ?
C6 C5 C10 C9 0.8(2) . . . . ?
C4 C5 C10 C9 -179.96(15) . . . . ?
N3 N4 C12 C13 -0.10(18) . . . . ?
B1 N4 C12 C13 -177.34(14) . . . . ?
N3 N4 C12 C11 -178.46(18) . . . . ?
B1 N4 C12 C11 4.3(3) . . . . ?
N4 C12 C13 C14 -0.75(19) . . . . ?
C11 C12 C13 C14 177.5(2) . . . . ?
N4 N3 C14 C13 -1.43(17) . . . . ?
Eu1 N3 C14 C13 136.01(13) . . . . ?
N4 N3 C14 C15 176.83(13) . . . . ?
Eu1 N3 C14 C15 -45.7(2) . . . . ?
C12 C13 C14 N3 1.38(19) . . . . ?
C12 C13 C14 C15 -176.79(15) . . . . ?
N3 C14 C15 C16 -20.2(2) . . . . ?
C13 C14 C15 C16 157.76(17) . . . . ?
N3 C14 C15 C20 162.37(15) . . . . ?
C13 C14 C15 C20 -19.7(2) . . . . ?
C20 C15 C16 C17 1.3(2) . . . . ?
C14 C15 C16 C17 -176.19(16) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C16 C15 C20 C19 -1.5(3) . . . . ?
C14 C15 C20 C19 176.10(17) . . . . ?
N5 N6 C22 C23 -0.72(16) . . . . ?
B1 N6 C22 C23 179.98(13) . . . . ?
N5 N6 C22 C21 179.10(14) . . . . ?
B1 N6 C22 C21 -0.2(2) . . . . ?
N6 C22 C23 C24 0.33(17) . . . . ?
C21 C22 C23 C24 -179.48(16) . . . . ?
N6 N5 C24 C23 -0.60(15) . . . . ?
Eu1 N5 C24 C23 146.77(11) . . . . ?
N6 N5 C24 C25 -179.60(12) . . . . ?
Eu1 N5 C24 C25 -32.23(19) . . . . ?
C22 C23 C24 N5 0.18(17) . . . . ?
C22 C23 C24 C25 179.09(14) . . . . ?
N5 C24 C25 C30 -11.4(2) . . . . ?
C23 C24 C25 C30 169.83(15) . . . . ?
N5 C24 C25 C26 167.83(14) . . . . ?
C23 C24 C25 C26 -11.0(2) . . . . ?
C30 C25 C26 C27 0.1(2) . . . . ?
C24 C25 C26 C27 -179.13(16) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C26 C25 C30 C29 -1.2(2) . . . . ?
C24 C25 C30 C29 178.00(15) . . . . ?
C28 C29 C30 C25 1.1(3) . . . . ?
C22 N6 B1 N2 98.31(16) . . . . ?
N5 N6 B1 N2 -80.91(16) . . . . ?
C22 N6 B1 N4 -134.87(14) . . . . ?
N5 N6 B1 N4 45.92(17) . . . . ?
C2 N2 B1 N6 -126.45(15) . . . . ?
N1 N2 B1 N6 37.01(18) . . . . ?
C2 N2 B1 N4 108.47(16) . . . . ?
N1 N2 B1 N4 -88.07(16) . . . . ?
C12 N4 B1 N6 90.76(17) . . . . ?
N3 N4 B1 N6 -86.08(16) . . . . ?
C12 N4 B1 N2 -144.36(14) . . . . ?
N3 N4 B1 N2 38.80(19) . . . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2010438'
loop_
_audit_author_name
_audit_author_address
'Hao Qi'
;Peking University
China
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        EuTpPh
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H44 B2 Eu N12'
_chemical_formula_weight         1034.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6292(3)
_cell_length_b                   11.1934(5)
_cell_length_c                   11.8422(5)
_cell_angle_alpha                63.474(4)
_cell_angle_beta                 77.518(3)
_cell_angle_gamma                67.401(4)
_cell_volume                     1162.15(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    8837
_cell_measurement_theta_min      2.1960
_cell_measurement_theta_max      29.2060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             525
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.402
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14346
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5335
_reflns_number_gt                5238
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5335
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Eu1 Eu 0.5000 0.5000 0.5000 0.02605(8) Uani 1 2 d S . P . .
N1 N 0.5108(2) 0.2323(2) 0.6541(2) 0.0273(5) Uani 1 1 d . . . . .
N2 N 0.4276(2) 0.1843(2) 0.6239(2) 0.0284(5) Uani 1 1 d . . . . .
N3 N 0.2404(2) 0.5139(2) 0.5585(2) 0.0274(5) Uani 1 1 d . . . . .
N4 N 0.2137(2) 0.4002(2) 0.5672(2) 0.0301(5) Uani 1 1 d . . . . .
N5 N 0.4621(2) 0.4041(2) 0.3478(2) 0.0279(5) Uani 1 1 d . . . . .
N6 N 0.3730(2) 0.3296(2) 0.3923(2) 0.0289(5) Uani 1 1 d . . . . .
C1 C 0.4497(4) 0.0464(3) 0.6995(3) 0.0390(7) Uani 1 1 d . . . . .
H1 H 0.4054 -0.0094 0.6966 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5471(4) 0.0017(3) 0.7811(3) 0.0404(7) Uani 1 1 d . . . . .
H2 H 0.5821 -0.0884 0.8433 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5832(3) 0.1211(3) 0.7511(3) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.6775(3) 0.1327(3) 0.8167(3) 0.0308(6) Uani 1 1 d . . . . .
C5 C 0.6993(3) 0.0421(3) 0.9438(3) 0.0422(8) Uani 1 1 d . . . . .
H5 H 0.6546 -0.0244 0.9845 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7864(4) 0.0500(4) 1.0098(4) 0.0520(9) Uani 1 1 d . . . . .
H6 H 0.8020 -0.0132 1.0935 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8501(3) 0.1505(4) 0.9526(4) 0.0476(8) Uani 1 1 d . . . . .
H7 H 0.9075 0.1567 0.9974 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8278(3) 0.2420(4) 0.8276(4) 0.0450(8) Uani 1 1 d . . . . .
H8 H 0.8698 0.3109 0.7887 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7436(3) 0.2326(3) 0.7594(3) 0.0371(7) Uani 1 1 d . . . . .
H9 H 0.7314 0.2937 0.6748 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0899(3) 0.4012(4) 0.6239(3) 0.0406(7) Uani 1 1 d . . . . .
H10 H 0.0495 0.3342 0.6402 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0325(3) 0.5161(4) 0.6537(3) 0.0413(7) Uani 1 1 d . . . . .
H11 H -0.0527 0.5428 0.6935 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1292(3) 0.5847(3) 0.6118(3) 0.0282(6) Uani 1 1 d . . . . .
C13 C 0.1188(3) 0.7136(3) 0.6233(3) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.0157(3) 0.7647(3) 0.7011(3) 0.0401(7) Uani 1 1 d . . . . .
H14 H -0.0464 0.7171 0.7446 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0036(4) 0.8851(4) 0.7151(4) 0.0517(9) Uani 1 1 d . . . . .
H15 H -0.0657 0.9172 0.7682 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0948(4) 0.9575(4) 0.6501(4) 0.0491(9) Uani 1 1 d . . . . .
H16 H 0.0870 1.0385 0.6590 0.059 Uiso 1 1 calc R U . . .
C17 C 0.1964(4) 0.9092(4) 0.5727(4) 0.0463(8) Uani 1 1 d . . . . .
H17 H 0.2581 0.9574 0.5294 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2086(3) 0.7891(3) 0.5579(3) 0.0372(7) Uani 1 1 d . . . . .
H18 H 0.2776 0.7585 0.5038 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3673(3) 0.2842(3) 0.3062(3) 0.0361(7) Uani 1 1 d . . . . .
H19 H 0.3136 0.2314 0.3151 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4528(3) 0.3278(3) 0.2036(3) 0.0351(6) Uani 1 1 d . . . . .
H20 H 0.4690 0.3113 0.1306 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5107(3) 0.4032(3) 0.2336(3) 0.0281(6) Uani 1 1 d . . . . .
C22 C 0.6128(3) 0.4700(3) 0.1573(3) 0.0285(6) Uani 1 1 d . . . . .
C23 C 0.7068(3) 0.4157(4) 0.0764(3) 0.0393(7) Uani 1 1 d . . . . .
H23 H 0.7030 0.3383 0.0682 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8064(3) 0.4761(4) 0.0075(3) 0.0488(9) Uani 1 1 d . . . . .
H24 H 0.8689 0.4392 -0.0467 0.059 Uiso 1 1 calc R U . . .
C25 C 0.8128(4) 0.5903(4) 0.0193(3) 0.0495(9) Uani 1 1 d . . . . .
H25 H 0.8799 0.6303 -0.0265 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7203(4) 0.6454(3) 0.0986(3) 0.0420(7) Uani 1 1 d . . . . .
H26 H 0.7249 0.7227 0.1065 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6202(3) 0.5864(3) 0.1669(3) 0.0356(7) Uani 1 1 d . . . . .
H27 H 0.5572 0.6250 0.2198 0.043 Uiso 1 1 calc R U . . .
B1 B 0.3132(3) 0.2793(3) 0.5292(3) 0.0302(7) Uani 1 1 d . . . . .
H1A H 0.263(3) 0.214(3) 0.539(3) 0.036 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N5 2.634(2) 2_666 ?
Eu1 N5 2.634(2) . ?
Eu1 N3 2.657(2) . ?
Eu1 N3 2.657(2) 2_666 ?
Eu1 N1 2.695(2) . ?
Eu1 N1 2.695(2) 2_666 ?
N1 C3 1.353(4) . ?
N1 N2 1.368(3) . ?
N2 C1 1.347(4) . ?
N2 B1 1.549(4) . ?
N3 C12 1.352(3) . ?
N3 N4 1.363(3) . ?
N4 C10 1.341(3) . ?
N4 B1 1.547(4) . ?
N5 C21 1.342(4) . ?
N5 N6 1.368(3) . ?
N6 C19 1.346(4) . ?
N6 B1 1.537(4) . ?
C1 C2 1.363(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.404(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.466(4) . ?
C4 C9 1.387(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.469(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.369(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.467(4) . ?
C22 C27 1.390(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
B1 H1A 1.02(3) . ?

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
N5 Eu1 N5 180.00(10) 2_666 . ?
N5 Eu1 N3 101.25(7) 2_666 . ?
N5 Eu1 N3 78.75(7) . . ?
N5 Eu1 N3 78.75(7) 2_666 2_666 ?
N5 Eu1 N3 101.25(7) . 2_666 ?
N3 Eu1 N3 180.0 . 2_666 ?
N5 Eu1 N1 103.28(7) 2_666 . ?
N5 Eu1 N1 76.72(7) . . ?
N3 Eu1 N1 75.49(7) . . ?
N3 Eu1 N1 104.51(7) 2_666 . ?
N5 Eu1 N1 76.72(7) 2_666 2_666 ?
N5 Eu1 N1 103.28(7) . 2_666 ?
N3 Eu1 N1 104.51(7) . 2_666 ?
N3 Eu1 N1 75.49(7) 2_666 2_666 ?
N1 Eu1 N1 180.00(7) . 2_666 ?
C3 N1 N2 106.1(2) . . ?
C3 N1 Eu1 139.04(18) . . ?
N2 N1 Eu1 114.61(16) . . ?
C1 N2 N1 109.7(2) . . ?
C1 N2 B1 125.4(2) . . ?
N1 N2 B1 124.5(2) . . ?
C12 N3 N4 105.9(2) . . ?
C12 N3 Eu1 137.49(19) . . ?
N4 N3 Eu1 114.40(15) . . ?
C10 N4 N3 109.8(2) . . ?
C10 N4 B1 123.6(2) . . ?
N3 N4 B1 126.4(2) . . ?
C21 N5 N6 106.4(2) . . ?
C21 N5 Eu1 137.40(19) . . ?
N6 N5 Eu1 116.20(16) . . ?
C19 N6 N5 109.4(2) . . ?
C19 N6 B1 124.9(2) . . ?
N5 N6 B1 124.6(2) . . ?
N2 C1 C2 109.2(3) . . ?
N2 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 105.2(3) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N1 C3 C2 109.8(3) . . ?
N1 C3 C4 122.8(2) . . ?
C2 C3 C4 127.3(3) . . ?
C9 C4 C5 118.1(3) . . ?
C9 C4 C3 123.0(3) . . ?
C5 C4 C3 118.9(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N4 C10 C11 109.1(3) . . ?
N4 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
C10 C11 C12 105.1(3) . . ?
C10 C11 H11 127.5 . . ?
C12 C11 H11 127.5 . . ?
N3 C12 C11 110.1(3) . . ?
N3 C12 C13 122.8(2) . . ?
C11 C12 C13 127.1(3) . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 119.8(3) . . ?
C18 C13 C12 122.6(3) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
N6 C19 C20 109.5(3) . . ?
N6 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C19 C20 C21 104.4(3) . . ?
C19 C20 H20 127.8 . . ?
C21 C20 H20 127.8 . . ?
N5 C21 C20 110.4(3) . . ?
N5 C21 C22 122.3(3) . . ?
C20 C21 C22 127.2(3) . . ?
C27 C22 C23 118.6(3) . . ?
C27 C22 C21 120.9(3) . . ?
C23 C22 C21 120.5(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N6 B1 N4 114.2(2) . . ?
N6 B1 N2 111.2(2) . . ?
N4 B1 N2 110.2(2) . . ?
N6 B1 H1A 107.5(19) . . ?
N4 B1 H1A 108.8(19) . . ?
N2 B1 H1A 104.4(18) . . ?

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
C3 N1 N2 C1 -0.7(3) . . . . ?
Eu1 N1 N2 C1 174.66(19) . . . . ?
C3 N1 N2 B1 172.1(2) . . . . ?
Eu1 N1 N2 B1 -12.6(3) . . . . ?
C12 N3 N4 C10 0.1(3) . . . . ?
Eu1 N3 N4 C10 166.2(2) . . . . ?
C12 N3 N4 B1 -175.0(3) . . . . ?
Eu1 N3 N4 B1 -8.9(3) . . . . ?
C21 N5 N6 C19 -0.1(3) . . . . ?
Eu1 N5 N6 C19 -178.19(18) . . . . ?
C21 N5 N6 B1 168.0(2) . . . . ?
Eu1 N5 N6 B1 -10.1(3) . . . . ?
N1 N2 C1 C2 0.3(4) . . . . ?
B1 N2 C1 C2 -172.4(3) . . . . ?
N2 C1 C2 C3 0.2(4) . . . . ?
N2 N1 C3 C2 0.8(3) . . . . ?
Eu1 N1 C3 C2 -172.7(2) . . . . ?
N2 N1 C3 C4 -175.5(2) . . . . ?
Eu1 N1 C3 C4 10.9(4) . . . . ?
C1 C2 C3 N1 -0.7(4) . . . . ?
C1 C2 C3 C4 175.5(3) . . . . ?
N1 C3 C4 C9 -27.3(4) . . . . ?
C2 C3 C4 C9 157.0(3) . . . . ?
N1 C3 C4 C5 150.8(3) . . . . ?
C2 C3 C4 C5 -25.0(4) . . . . ?
C9 C4 C5 C6 -1.3(5) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C7 C8 C9 C4 1.5(5) . . . . ?
C5 C4 C9 C8 -0.5(4) . . . . ?
C3 C4 C9 C8 177.6(3) . . . . ?
N3 N4 C10 C11 -0.1(4) . . . . ?
B1 N4 C10 C11 175.2(3) . . . . ?
N4 C10 C11 C12 0.0(4) . . . . ?
N4 N3 C12 C11 -0.1(3) . . . . ?
Eu1 N3 C12 C11 -161.2(2) . . . . ?
N4 N3 C12 C13 178.8(2) . . . . ?
Eu1 N3 C12 C13 17.7(4) . . . . ?
C10 C11 C12 N3 0.1(4) . . . . ?
C10 C11 C12 C13 -178.8(3) . . . . ?
N3 C12 C13 C14 -166.7(3) . . . . ?
C11 C12 C13 C14 12.0(5) . . . . ?
N3 C12 C13 C18 13.7(4) . . . . ?
C11 C12 C13 C18 -167.6(3) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 179.4(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C13 -1.0(5) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C12 C13 C18 C17 -179.1(3) . . . . ?
N5 N6 C19 C20 0.1(3) . . . . ?
B1 N6 C19 C20 -167.9(3) . . . . ?
N6 C19 C20 C21 -0.1(3) . . . . ?
N6 N5 C21 C20 0.0(3) . . . . ?
Eu1 N5 C21 C20 177.51(19) . . . . ?
N6 N5 C21 C22 -178.3(2) . . . . ?
Eu1 N5 C21 C22 -0.8(4) . . . . ?
C19 C20 C21 N5 0.0(3) . . . . ?
C19 C20 C21 C22 178.3(3) . . . . ?
N5 C21 C22 C27 -29.4(4) . . . . ?
C20 C21 C22 C27 152.6(3) . . . . ?
N5 C21 C22 C23 148.8(3) . . . . ?
C20 C21 C22 C23 -29.2(4) . . . . ?
C27 C22 C23 C24 0.5(5) . . . . ?
C21 C22 C23 C24 -177.7(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C22 0.7(5) . . . . ?
C23 C22 C27 C26 -0.9(4) . . . . ?
C21 C22 C27 C26 177.3(3) . . . . ?
C19 N6 B1 N4 -125.8(3) . . . . ?
N5 N6 B1 N4 67.9(3) . . . . ?
C19 N6 B1 N2 108.7(3) . . . . ?
N5 N6 B1 N2 -57.6(3) . . . . ?
C10 N4 B1 N6 130.6(3) . . . . ?
N3 N4 B1 N6 -54.9(4) . . . . ?
C10 N4 B1 N2 -103.4(3) . . . . ?
N3 N4 B1 N2 71.1(3) . . . . ?
C1 N2 B1 N6 -115.6(3) . . . . ?
N1 N2 B1 N6 72.8(3) . . . . ?
C1 N2 B1 N4 116.7(3) . . . . ?
N1 N2 B1 N4 -54.9(3) . . . . ?

_refine_diff_density_max         2.352
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.111

